REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.116 52.037 0.132 0.000 0.836 1 A CB 0.000 19.129 19.000 0.215 0.000 0.831 2 D N 1.816 122.259 120.400 0.073 0.000 2.454 2 D HA 0.408 5.043 4.640 -0.008 0.000 0.225 2 D C -0.365 175.874 176.300 -0.102 0.000 1.081 2 D CA -0.028 53.973 54.000 0.001 0.000 0.864 2 D CB 1.723 42.541 40.800 0.030 0.000 1.040 2 D HN 0.281 nan 8.370 nan 0.000 0.517 3 V N 4.033 123.808 119.914 -0.232 0.000 2.470 3 V HA 0.135 4.250 4.120 -0.008 0.000 0.276 3 V C -1.760 174.187 176.094 -0.245 0.000 1.040 3 V CA -1.300 60.706 62.300 -0.490 0.000 1.008 3 V CB 0.361 31.899 31.823 -0.475 0.000 0.990 3 V HN 0.351 nan 8.190 nan 0.000 0.477 4 P HA 0.149 nan 4.420 nan 0.000 0.265 4 P C -0.018 177.251 177.300 -0.052 0.000 1.187 4 P CA -0.002 63.067 63.100 -0.051 0.000 0.766 4 P CB 0.334 32.047 31.700 0.023 0.000 0.820 5 A N 2.824 125.629 122.820 -0.025 0.000 2.584 5 A HA 0.360 4.675 4.320 -0.008 0.000 0.239 5 A C 1.647 179.228 177.584 -0.005 0.000 1.043 5 A CA 0.868 52.895 52.037 -0.016 0.000 0.756 5 A CB -1.246 17.751 19.000 -0.004 0.000 0.963 5 A HN 0.968 nan 8.150 nan 0.000 0.511 6 G N 1.012 109.809 108.800 -0.004 0.000 2.268 6 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.240 6 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.240 6 G C 0.392 175.303 174.900 0.019 0.000 1.010 6 G CA 0.127 45.233 45.100 0.010 0.000 0.618 6 G HN 1.471 nan 8.290 nan 0.000 0.516 7 V N 2.816 122.738 119.914 0.013 0.000 2.614 7 V HA 0.402 4.518 4.120 -0.008 0.000 0.291 7 V C 0.345 176.459 176.094 0.033 0.000 1.049 7 V CA -0.089 62.238 62.300 0.044 0.000 1.038 7 V CB 1.646 33.496 31.823 0.045 0.000 0.980 7 V HN 0.391 nan 8.190 nan 0.000 0.481 8 Q N 4.774 124.609 119.800 0.059 0.000 2.303 8 Q HA 0.446 4.781 4.340 -0.008 0.000 0.257 8 Q C -0.616 175.430 176.000 0.077 0.000 0.941 8 Q CA -0.390 55.441 55.803 0.046 0.000 0.931 8 Q CB 1.692 30.452 28.738 0.037 0.000 1.215 8 Q HN 0.577 nan 8.270 nan 0.000 0.437 9 L N 1.838 123.097 121.223 0.060 0.000 2.410 9 L HA 0.245 4.580 4.340 -0.008 0.000 0.273 9 L C 0.793 177.699 176.870 0.060 0.000 1.144 9 L CA -0.404 54.487 54.840 0.086 0.000 0.863 9 L CB 0.407 42.501 42.059 0.058 0.000 1.140 9 L HN 0.600 nan 8.230 nan 0.000 0.463 10 A N 2.772 125.637 122.820 0.075 0.000 2.492 10 A HA -0.001 4.315 4.320 -0.008 0.000 0.236 10 A C 0.924 178.504 177.584 -0.006 0.000 1.078 10 A CA -0.168 51.867 52.037 -0.003 0.000 0.773 10 A CB 0.142 19.125 19.000 -0.027 0.000 1.023 10 A HN 0.863 nan 8.150 nan 0.000 0.504 11 D N 0.104 120.477 120.400 -0.044 0.000 2.194 11 D HA -0.018 4.617 4.640 -0.008 0.000 0.204 11 D C 0.123 176.408 176.300 -0.024 0.000 0.964 11 D CA 1.098 55.080 54.000 -0.031 0.000 0.846 11 D CB 0.173 40.946 40.800 -0.045 0.000 0.962 11 D HN 0.393 nan 8.370 nan 0.000 0.490 12 K N 1.964 122.339 120.400 -0.041 0.000 2.268 12 K HA 0.147 4.462 4.320 -0.008 0.000 0.276 12 K C -0.164 176.445 176.600 0.015 0.000 1.080 12 K CA -0.224 56.051 56.287 -0.021 0.000 0.910 12 K CB 1.191 33.664 32.500 -0.045 0.000 1.163 12 K HN -0.096 nan 8.250 nan 0.000 0.465 13 Q N 2.616 122.440 119.800 0.041 0.000 3.006 13 Q HA 0.085 4.420 4.340 -0.008 0.000 0.260 13 Q C -0.124 175.919 176.000 0.072 0.000 1.356 13 Q CA -0.005 55.844 55.803 0.076 0.000 1.070 13 Q CB 0.403 29.194 28.738 0.087 0.000 1.507 13 Q HN 0.627 nan 8.270 nan 0.000 0.568 14 T N -1.767 112.824 114.554 0.061 0.000 2.916 14 T HA 0.807 5.152 4.350 -0.008 0.000 0.292 14 T C -0.636 174.087 174.700 0.038 0.000 1.055 14 T CA -0.918 61.206 62.100 0.039 0.000 1.009 14 T CB 1.959 70.839 68.868 0.020 0.000 1.118 14 T HN 0.239 nan 8.240 nan 0.000 0.497 15 L N 1.222 122.435 121.223 -0.017 0.000 2.434 15 L HA 0.816 5.152 4.340 -0.008 0.000 0.260 15 L C -1.740 175.062 176.870 -0.113 0.000 0.983 15 L CA -0.675 54.138 54.840 -0.045 0.000 0.820 15 L CB 2.362 44.369 42.059 -0.087 0.000 1.361 15 L HN 0.721 nan 8.230 nan 0.000 0.410 16 V N 4.345 124.201 119.914 -0.097 0.000 2.531 16 V HA 0.661 4.776 4.120 -0.008 0.000 0.301 16 V C -0.449 175.555 176.094 -0.151 0.000 1.034 16 V CA -0.552 61.673 62.300 -0.126 0.000 0.865 16 V CB 1.757 33.550 31.823 -0.051 0.000 0.995 16 V HN 0.737 nan 8.190 nan 0.000 0.424 17 R N 2.653 123.008 120.500 -0.242 0.000 2.686 17 R HA 0.473 4.808 4.340 -0.008 0.000 0.286 17 R C -0.866 175.393 176.300 -0.068 0.000 0.969 17 R CA -0.922 55.061 56.100 -0.194 0.000 0.898 17 R CB 2.038 32.123 30.300 -0.359 0.000 1.183 17 R HN 0.654 nan 8.270 nan 0.000 0.456 18 N N 0.850 119.565 118.700 0.025 0.000 2.444 18 N HA 0.057 4.792 4.740 -0.008 0.000 0.271 18 N C -0.172 175.441 175.510 0.172 0.000 1.069 18 N CA -0.058 53.037 53.050 0.074 0.000 0.965 18 N CB 0.875 39.410 38.487 0.079 0.000 1.092 18 N HN 0.459 nan 8.380 nan 0.000 0.476 19 N N 1.940 120.676 118.700 0.060 0.000 2.234 19 N HA 0.186 4.922 4.740 -0.008 0.000 0.227 19 N C 0.781 175.943 175.510 -0.581 0.000 1.151 19 N CA 0.503 53.549 53.050 -0.008 0.000 0.865 19 N CB -0.039 38.509 38.487 0.102 0.000 1.066 19 N HN 0.753 nan 8.380 nan 0.000 0.515 20 G N -0.043 108.248 108.800 -0.849 0.000 2.216 20 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.269 20 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.269 20 G C 0.038 174.628 174.900 -0.517 0.000 0.981 20 G CA 1.074 45.550 45.100 -1.040 0.000 0.658 20 G HN 0.963 nan 8.290 nan 0.000 0.539 21 S N -1.240 114.266 115.700 -0.323 0.000 2.751 21 S HA 0.427 4.892 4.470 -0.008 0.000 0.289 21 S C -0.518 174.017 174.600 -0.108 0.000 0.965 21 S CA 0.407 58.497 58.200 -0.184 0.000 0.855 21 S CB 0.210 63.293 63.200 -0.195 0.000 1.068 21 S HN 0.963 nan 8.310 nan 0.000 0.462 22 E N 1.659 121.832 120.200 -0.045 0.000 2.436 22 E HA 0.381 4.726 4.350 -0.008 0.000 0.262 22 E C 0.652 177.263 176.600 0.017 0.000 1.063 22 E CA -0.340 56.071 56.400 0.018 0.000 0.944 22 E CB 0.264 29.998 29.700 0.057 0.000 0.950 22 E HN 1.141 nan 8.360 nan 0.000 0.444 23 V N 0.197 120.150 119.914 0.066 0.000 2.427 23 V HA 0.156 4.271 4.120 -0.008 0.000 0.286 23 V C 0.570 176.769 176.094 0.175 0.000 1.034 23 V CA -0.686 61.627 62.300 0.022 0.000 0.893 23 V CB 1.780 33.518 31.823 -0.142 0.000 0.982 23 V HN 0.606 nan 8.190 nan 0.000 0.452 24 Q N 2.690 122.556 119.800 0.110 0.000 2.137 24 Q HA 0.159 4.494 4.340 -0.008 0.000 0.198 24 Q C 0.977 177.114 176.000 0.228 0.000 0.960 24 Q CA 1.313 57.208 55.803 0.153 0.000 0.847 24 Q CB 0.534 29.322 28.738 0.083 0.000 0.915 24 Q HN 0.888 nan 8.270 nan 0.000 0.448 25 S N -1.208 114.573 115.700 0.135 0.000 2.556 25 S HA 0.467 4.932 4.470 -0.008 0.000 0.271 25 S C -0.116 174.436 174.600 -0.081 0.000 1.135 25 S CA -0.610 57.651 58.200 0.103 0.000 0.858 25 S CB 0.839 64.072 63.200 0.055 0.000 1.114 25 S HN 0.156 nan 8.310 nan 0.000 0.468 26 L N 1.524 122.654 121.223 -0.156 0.000 2.693 26 L HA 0.357 4.692 4.340 -0.008 0.000 0.235 26 L C 0.263 177.018 176.870 -0.192 0.000 1.127 26 L CA -0.033 54.666 54.840 -0.234 0.000 0.914 26 L CB 0.136 41.991 42.059 -0.340 0.000 1.193 26 L HN 0.573 nan 8.230 nan 0.000 0.502 27 D N 1.524 121.801 120.400 -0.205 0.000 2.336 27 D HA 0.101 4.736 4.640 -0.008 0.000 0.249 27 D C -1.631 174.614 176.300 -0.092 0.000 1.213 27 D CA -1.971 51.948 54.000 -0.135 0.000 0.870 27 D CB 1.794 42.598 40.800 0.007 0.000 1.076 27 D HN -0.128 nan 8.370 nan 0.000 0.483 28 P HA -0.161 nan 4.420 nan 0.000 0.217 28 P C 0.518 177.819 177.300 0.002 0.000 1.148 28 P CA 1.424 64.394 63.100 -0.216 0.000 0.834 28 P CB 0.018 31.479 31.700 -0.398 0.000 0.783 29 H N -1.768 117.312 119.070 0.016 0.000 2.551 29 H HA 0.125 4.676 4.556 -0.008 0.000 0.266 29 H C 1.198 176.569 175.328 0.071 0.000 0.977 29 H CA 0.209 56.284 56.048 0.046 0.000 1.163 29 H CB 0.285 30.088 29.762 0.069 0.000 1.381 29 H HN 0.060 nan 8.280 nan 0.000 0.581 30 K N 0.820 121.322 120.400 0.171 0.000 2.402 30 K HA 0.145 4.460 4.320 -0.008 0.000 0.203 30 K C 0.442 177.104 176.600 0.102 0.000 1.077 30 K CA -0.045 56.322 56.287 0.132 0.000 1.051 30 K CB 0.870 33.434 32.500 0.107 0.000 0.907 30 K HN 0.256 nan 8.250 nan 0.000 0.554 31 I N -1.242 119.369 120.570 0.069 0.000 2.823 31 I HA 0.142 4.307 4.170 -0.008 0.000 0.290 31 I C 1.041 177.244 176.117 0.144 0.000 1.091 31 I CA 0.046 61.373 61.300 0.046 0.000 1.365 31 I CB 0.899 38.870 38.000 -0.048 0.000 1.427 31 I HN -0.023 nan 8.210 nan 0.000 0.583 32 E N 1.923 122.205 120.200 0.136 0.000 2.571 32 E HA 0.289 4.634 4.350 -0.008 0.000 0.204 32 E C 0.868 177.574 176.600 0.176 0.000 0.851 32 E CA 0.220 56.757 56.400 0.228 0.000 1.358 32 E CB 0.698 30.490 29.700 0.153 0.000 1.327 32 E HN 0.931 nan 8.360 nan 0.000 0.665 33 G N -0.012 108.830 108.800 0.070 0.000 3.008 33 G HA2 0.279 4.234 3.960 -0.008 0.000 0.181 33 G HA3 0.279 4.234 3.960 -0.008 0.000 0.181 33 G C 0.678 175.577 174.900 -0.002 0.000 1.309 33 G CA -0.133 44.987 45.100 0.034 0.000 1.009 33 G HN 0.017 nan 8.290 nan 0.000 0.584 34 V N 1.356 121.272 119.914 0.003 0.000 2.453 34 V HA -0.030 4.085 4.120 -0.008 0.000 0.247 34 V C -0.245 175.855 176.094 0.011 0.000 1.048 34 V CA 1.967 64.279 62.300 0.019 0.000 1.049 34 V CB -0.645 31.232 31.823 0.090 0.000 0.672 34 V HN 0.413 nan 8.190 nan 0.000 0.457 35 P HA -0.143 nan 4.420 nan 0.000 0.216 35 P C 1.509 178.718 177.300 -0.151 0.000 1.150 35 P CA 1.411 64.474 63.100 -0.061 0.000 0.837 35 P CB 0.058 31.695 31.700 -0.106 0.000 0.786 36 E N -1.016 119.107 120.200 -0.129 0.000 2.112 36 E HA -0.048 4.297 4.350 -0.008 0.000 0.190 36 E C 2.064 178.544 176.600 -0.201 0.000 0.979 36 E CA 0.835 57.133 56.400 -0.170 0.000 0.814 36 E CB -0.426 29.208 29.700 -0.111 0.000 0.762 36 E HN 0.125 nan 8.360 nan 0.000 0.460 37 S N 1.161 116.753 115.700 -0.181 0.000 2.399 37 S HA -0.121 4.344 4.470 -0.008 0.000 0.231 37 S C 1.610 176.070 174.600 -0.234 0.000 1.022 37 S CA 0.791 58.855 58.200 -0.227 0.000 0.983 37 S CB -0.187 62.884 63.200 -0.216 0.000 0.803 37 S HN 0.246 nan 8.310 nan 0.000 0.480 38 N N 1.265 119.828 118.700 -0.228 0.000 2.084 38 N HA -0.049 4.686 4.740 -0.008 0.000 0.190 38 N C 1.715 176.985 175.510 -0.401 0.000 1.030 38 N CA 1.036 53.934 53.050 -0.254 0.000 0.849 38 N CB -0.703 37.684 38.487 -0.166 0.000 1.012 38 N HN 0.219 nan 8.380 nan 0.000 0.423 39 V N 0.375 119.950 119.914 -0.564 0.000 2.453 39 V HA -0.125 3.990 4.120 -0.008 0.000 0.247 39 V C 2.469 178.385 176.094 -0.298 0.000 1.048 39 V CA 1.516 63.441 62.300 -0.626 0.000 1.049 39 V CB -0.671 30.752 31.823 -0.667 0.000 0.672 39 V HN 0.317 nan 8.190 nan 0.000 0.457 40 S N -0.056 115.521 115.700 -0.206 0.000 2.383 40 S HA -0.224 4.241 4.470 -0.008 0.000 0.229 40 S C 2.147 176.753 174.600 0.009 0.000 1.030 40 S CA 1.585 59.764 58.200 -0.034 0.000 1.002 40 S CB -0.257 62.902 63.200 -0.068 0.000 0.829 40 S HN 0.584 nan 8.310 nan 0.000 0.467 41 R N 0.454 120.905 120.500 -0.080 0.000 2.189 41 R HA -0.007 4.328 4.340 -0.008 0.000 0.223 41 R C 1.399 177.731 176.300 0.053 0.000 1.092 41 R CA 1.344 57.427 56.100 -0.027 0.000 0.989 41 R CB -0.262 29.883 30.300 -0.258 0.000 0.876 41 R HN 0.441 nan 8.270 nan 0.000 0.457 42 D N 0.291 120.686 120.400 -0.009 0.000 2.289 42 D HA -0.003 4.632 4.640 -0.008 0.000 0.207 42 D C 1.822 178.123 176.300 0.001 0.000 0.966 42 D CA 0.738 54.778 54.000 0.066 0.000 0.868 42 D CB 0.278 41.088 40.800 0.017 0.000 0.943 42 D HN 0.192 nan 8.370 nan 0.000 0.514 43 L N -1.006 120.148 121.223 -0.116 0.000 2.253 43 L HA 0.108 4.443 4.340 -0.008 0.000 0.205 43 L C 0.229 176.732 176.870 -0.612 0.000 1.078 43 L CA 0.511 55.126 54.840 -0.375 0.000 0.805 43 L CB 0.199 41.947 42.059 -0.519 0.000 0.963 43 L HN -0.148 nan 8.230 nan 0.000 0.459 44 F N -0.936 119.043 119.950 0.048 0.000 2.579 44 F HA 0.479 5.002 4.527 -0.008 0.000 0.324 44 F C -0.037 175.807 175.800 0.074 0.000 1.058 44 F CA -0.919 57.124 58.000 0.072 0.000 0.944 44 F CB 1.610 40.667 39.000 0.096 0.000 1.245 44 F HN -0.247 nan 8.300 nan 0.000 0.477 45 E N 0.389 120.751 120.200 0.269 0.000 2.278 45 E HA 0.582 4.928 4.350 -0.008 0.000 0.272 45 E C -0.657 176.114 176.600 0.286 0.000 0.890 45 E CA -0.513 56.041 56.400 0.256 0.000 0.770 45 E CB 1.799 31.661 29.700 0.271 0.000 1.212 45 E HN 0.795 nan 8.360 nan 0.000 0.415 46 G N 2.625 111.599 108.800 0.290 0.000 2.695 46 G HA2 0.200 4.155 3.960 -0.008 0.000 0.213 46 G HA3 0.200 4.155 3.960 -0.008 0.000 0.213 46 G C 0.818 175.877 174.900 0.266 0.000 1.406 46 G CA -0.531 44.801 45.100 0.385 0.000 1.049 46 G HN 0.546 nan 8.290 nan 0.000 0.573 47 L N -0.814 120.458 121.223 0.083 0.000 2.042 47 L HA 0.110 4.445 4.340 -0.008 0.000 0.210 47 L C 0.593 177.458 176.870 -0.008 0.000 1.076 47 L CA 1.081 55.830 54.840 -0.151 0.000 0.749 47 L CB -0.493 41.280 42.059 -0.475 0.000 0.893 47 L HN 0.109 nan 8.230 nan 0.000 0.432 48 L N -0.698 120.536 121.223 0.019 0.000 2.393 48 L HA 0.547 4.882 4.340 -0.008 0.000 0.260 48 L C -0.667 176.271 176.870 0.113 0.000 1.002 48 L CA -0.832 54.035 54.840 0.046 0.000 0.818 48 L CB 2.317 44.342 42.059 -0.056 0.000 1.369 48 L HN -0.071 nan 8.230 nan 0.000 0.412 49 I N -2.421 118.228 120.570 0.133 0.000 3.108 49 I HA 0.613 4.778 4.170 -0.008 0.000 0.312 49 I C -0.279 175.935 176.117 0.161 0.000 1.095 49 I CA -0.708 60.666 61.300 0.123 0.000 1.000 49 I CB 2.181 40.128 38.000 -0.089 0.000 1.229 49 I HN 0.355 nan 8.210 nan 0.000 0.454 50 S N 2.171 118.022 115.700 0.252 0.000 2.513 50 S HA 0.213 4.679 4.470 -0.008 0.000 0.276 50 S C -0.417 174.304 174.600 0.203 0.000 1.254 50 S CA -0.662 57.690 58.200 0.253 0.000 1.053 50 S CB 0.505 63.879 63.200 0.291 0.000 0.958 50 S HN 0.792 nan 8.310 nan 0.000 0.491 51 D N 1.729 122.234 120.400 0.176 0.000 2.348 51 D HA 0.009 4.644 4.640 -0.008 0.000 0.272 51 D C 1.811 178.181 176.300 0.117 0.000 1.237 51 D CA -0.372 53.716 54.000 0.146 0.000 1.042 51 D CB -0.547 40.360 40.800 0.178 0.000 1.117 51 D HN 0.297 nan 8.370 nan 0.000 0.548 52 V N -2.757 117.213 119.914 0.092 0.000 2.626 52 V HA -0.097 4.018 4.120 -0.008 0.000 0.252 52 V C 1.360 177.457 176.094 0.005 0.000 1.067 52 V CA 1.589 63.918 62.300 0.049 0.000 1.081 52 V CB -0.954 30.894 31.823 0.042 0.000 0.686 52 V HN 0.498 nan 8.190 nan 0.000 0.468 53 E N 0.714 120.912 120.200 -0.003 0.000 2.476 53 E HA 0.352 4.697 4.350 -0.008 0.000 0.196 53 E C 1.422 177.842 176.600 -0.299 0.000 1.029 53 E CA 0.387 56.720 56.400 -0.112 0.000 0.896 53 E CB 0.400 30.076 29.700 -0.041 0.000 1.012 53 E HN 0.841 nan 8.360 nan 0.000 0.475 54 G N 2.457 111.169 108.800 -0.146 0.000 2.182 54 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.248 54 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.248 54 G C -0.247 174.546 174.900 -0.177 0.000 1.042 54 G CA -0.110 44.918 45.100 -0.119 0.000 0.775 54 G HN 0.321 nan 8.290 nan 0.000 0.501 55 H N -0.278 118.886 119.070 0.157 0.000 2.492 55 H HA 0.423 4.975 4.556 -0.008 0.000 0.345 55 H C -2.418 173.040 175.328 0.217 0.000 1.136 55 H CA -2.206 53.955 56.048 0.188 0.000 1.202 55 H CB 1.698 31.579 29.762 0.199 0.000 1.524 55 H HN 0.051 nan 8.280 nan 0.000 0.506 56 P HA -0.022 nan 4.420 nan 0.000 0.262 56 P C -0.312 177.214 177.300 0.377 0.000 1.182 56 P CA 0.323 63.621 63.100 0.330 0.000 0.761 56 P CB 0.631 32.546 31.700 0.358 0.000 0.795 57 S N 3.126 119.013 115.700 0.312 0.000 2.806 57 S HA 0.737 5.202 4.470 -0.008 0.000 0.306 57 S C -3.023 171.783 174.600 0.343 0.000 1.167 57 S CA -2.279 56.139 58.200 0.362 0.000 0.847 57 S CB 0.665 64.031 63.200 0.277 0.000 1.216 57 S HN 0.095 nan 8.310 nan 0.000 0.532 58 P HA 0.348 nan 4.420 nan 0.000 0.271 58 P C 0.151 177.617 177.300 0.276 0.000 1.220 58 P CA 0.275 63.592 63.100 0.363 0.000 0.768 58 P CB 0.663 32.532 31.700 0.282 0.000 0.848 59 G N 1.292 110.227 108.800 0.225 0.000 2.844 59 G HA2 0.090 4.046 3.960 -0.008 0.000 0.204 59 G HA3 0.090 4.046 3.960 -0.008 0.000 0.204 59 G C 0.977 175.972 174.900 0.158 0.000 1.815 59 G CA -0.159 45.109 45.100 0.280 0.000 0.739 59 G HN 0.257 nan 8.290 nan 0.000 0.807 60 V N 2.044 122.041 119.914 0.138 0.000 2.427 60 V HA 0.184 4.299 4.120 -0.008 0.000 0.248 60 V C 1.882 177.933 176.094 -0.071 0.000 1.051 60 V CA 1.391 63.693 62.300 0.003 0.000 1.048 60 V CB -0.767 31.136 31.823 0.133 0.000 0.666 60 V HN 0.595 nan 8.190 nan 0.000 0.456 61 A N 0.886 123.724 122.820 0.030 0.000 2.409 61 A HA 0.258 4.573 4.320 -0.008 0.000 0.267 61 A C 1.267 178.974 177.584 0.204 0.000 1.127 61 A CA 0.116 52.253 52.037 0.167 0.000 0.795 61 A CB 0.114 19.333 19.000 0.366 0.000 1.061 61 A HN 0.656 nan 8.150 nan 0.000 0.502 62 E N 2.376 122.662 120.200 0.144 0.000 2.276 62 E HA 0.093 4.438 4.350 -0.008 0.000 0.193 62 E C 0.302 176.995 176.600 0.154 0.000 0.983 62 E CA 0.774 57.216 56.400 0.069 0.000 0.861 62 E CB -0.065 29.585 29.700 -0.084 0.000 0.817 62 E HN 0.696 nan 8.360 nan 0.000 0.485 63 K N -0.687 119.865 120.400 0.252 0.000 2.579 63 K HA 0.537 4.852 4.320 -0.008 0.000 0.284 63 K C -1.823 174.997 176.600 0.368 0.000 0.990 63 K CA -1.058 55.282 56.287 0.088 0.000 0.880 63 K CB 0.935 33.367 32.500 -0.112 0.000 1.488 63 K HN 0.173 nan 8.250 nan 0.000 0.425 64 W N -0.059 121.291 121.300 0.083 0.000 3.025 64 W HA 0.657 5.312 4.660 -0.008 0.000 0.343 64 W C -1.444 175.020 176.519 -0.092 0.000 1.246 64 W CA -0.651 56.633 57.345 -0.101 0.000 1.178 64 W CB 0.945 30.203 29.460 -0.337 0.000 1.463 64 W HN 0.965 nan 8.180 nan 0.000 0.578 65 E N 0.884 121.101 120.200 0.028 0.000 2.456 65 E HA 0.626 4.972 4.350 -0.008 0.000 0.278 65 E C -1.592 174.860 176.600 -0.245 0.000 1.034 65 E CA -1.170 55.170 56.400 -0.099 0.000 0.846 65 E CB 2.256 31.885 29.700 -0.118 0.000 1.460 65 E HN 0.658 nan 8.360 nan 0.000 0.463 66 N N -0.550 117.862 118.700 -0.480 0.000 2.525 66 N HA 0.328 5.063 4.740 -0.008 0.000 0.270 66 N C -1.685 173.468 175.510 -0.594 0.000 1.321 66 N CA -1.058 51.500 53.050 -0.820 0.000 0.797 66 N CB 2.332 39.787 38.487 -1.721 0.000 1.529 66 N HN 0.535 nan 8.380 nan 0.000 0.491 67 K N 0.895 120.965 120.400 -0.551 0.000 2.521 67 K HA 0.301 4.616 4.320 -0.008 0.000 0.248 67 K C -1.073 175.266 176.600 -0.435 0.000 0.978 67 K CA -0.395 55.647 56.287 -0.408 0.000 0.947 67 K CB 0.221 32.561 32.500 -0.266 0.000 1.165 67 K HN 0.627 nan 8.250 nan 0.000 0.445 68 D N 3.453 123.530 120.400 -0.539 0.000 3.090 68 D HA -0.207 4.428 4.640 -0.008 0.000 0.215 68 D C -0.384 175.651 176.300 -0.442 0.000 1.140 68 D CA 1.332 55.042 54.000 -0.482 0.000 0.937 68 D CB -1.097 39.573 40.800 -0.216 0.000 1.108 68 D HN 0.766 nan 8.370 nan 0.000 0.420 69 F N -2.168 117.602 119.950 -0.300 0.000 2.935 69 F HA -0.334 4.189 4.527 -0.008 0.000 0.317 69 F C 1.784 177.596 175.800 0.021 0.000 0.699 69 F CA 1.687 59.591 58.000 -0.161 0.000 1.127 69 F CB -2.238 36.834 39.000 0.121 0.000 1.491 69 F HN 0.410 nan 8.300 nan 0.000 0.337 70 K N -1.252 119.114 120.400 -0.057 0.000 2.399 70 K HA 0.532 4.847 4.320 -0.008 0.000 0.196 70 K C 0.142 176.749 176.600 0.012 0.000 1.103 70 K CA 0.536 56.855 56.287 0.054 0.000 0.986 70 K CB 0.821 33.340 32.500 0.032 0.000 0.952 70 K HN 0.074 nan 8.250 nan 0.000 0.541 71 V N 2.079 121.898 119.914 -0.159 0.000 2.448 71 V HA 0.369 4.484 4.120 -0.008 0.000 0.295 71 V C -1.516 174.455 176.094 -0.205 0.000 1.025 71 V CA -0.712 61.527 62.300 -0.102 0.000 0.859 71 V CB 0.742 32.495 31.823 -0.117 0.000 0.988 71 V HN 0.194 nan 8.190 nan 0.000 0.431 72 W N 1.937 123.177 121.300 -0.100 0.000 2.666 72 W HA 0.708 5.364 4.660 -0.008 0.000 0.334 72 W C -0.034 176.391 176.519 -0.157 0.000 1.051 72 W CA -0.421 56.870 57.345 -0.089 0.000 1.224 72 W CB 2.263 31.776 29.460 0.088 0.000 1.405 72 W HN 0.380 nan 8.180 nan 0.000 0.513 73 T N 3.593 118.066 114.554 -0.135 0.000 2.881 73 T HA 0.503 4.848 4.350 -0.008 0.000 0.291 73 T C -1.286 173.187 174.700 -0.379 0.000 0.990 73 T CA -0.554 61.437 62.100 -0.182 0.000 0.976 73 T CB 0.360 69.125 68.868 -0.172 0.000 0.970 73 T HN -0.019 nan 8.240 nan 0.000 0.438 74 F N 1.770 121.685 119.950 -0.059 0.000 2.458 74 F HA 0.426 4.948 4.527 -0.008 0.000 0.336 74 F C 0.648 176.318 175.800 -0.216 0.000 1.114 74 F CA -0.946 57.066 58.000 0.020 0.000 0.987 74 F CB 1.148 40.220 39.000 0.119 0.000 1.130 74 F HN 0.575 nan 8.300 nan 0.000 0.458 75 H N 3.662 122.898 119.070 0.276 0.000 2.597 75 H HA 0.434 4.985 4.556 -0.008 0.000 0.303 75 H C -0.493 174.916 175.328 0.136 0.000 1.057 75 H CA -0.464 55.679 56.048 0.159 0.000 1.261 75 H CB 0.671 30.478 29.762 0.076 0.000 1.397 75 H HN 0.385 nan 8.280 nan 0.000 0.461 76 L N 3.950 125.292 121.223 0.197 0.000 2.350 76 L HA 0.365 4.700 4.340 -0.008 0.000 0.275 76 L C 0.840 177.726 176.870 0.026 0.000 1.099 76 L CA -0.902 54.005 54.840 0.110 0.000 0.808 76 L CB 0.858 42.997 42.059 0.133 0.000 1.149 76 L HN 0.637 nan 8.230 nan 0.000 0.442 77 R N 1.693 122.128 120.500 -0.109 0.000 2.694 77 R HA 0.098 4.434 4.340 -0.008 0.000 0.268 77 R C 0.165 176.344 176.300 -0.202 0.000 1.061 77 R CA -0.472 55.498 56.100 -0.217 0.000 1.133 77 R CB 0.971 31.025 30.300 -0.411 0.000 1.020 77 R HN 0.615 nan 8.270 nan 0.000 0.475 78 E N 0.985 121.025 120.200 -0.268 0.000 2.230 78 E HA -0.112 4.233 4.350 -0.008 0.000 0.192 78 E C 0.675 177.206 176.600 -0.114 0.000 0.987 78 E CA 1.179 57.381 56.400 -0.330 0.000 0.841 78 E CB 0.075 29.575 29.700 -0.333 0.000 0.783 78 E HN 0.810 nan 8.360 nan 0.000 0.481 79 N N 0.280 118.926 118.700 -0.090 0.000 2.276 79 N HA 0.176 4.912 4.740 -0.008 0.000 0.212 79 N C 0.141 175.681 175.510 0.049 0.000 1.127 79 N CA -0.256 52.794 53.050 0.001 0.000 0.834 79 N CB 0.526 39.028 38.487 0.025 0.000 1.014 79 N HN -0.139 nan 8.380 nan 0.000 0.491 80 A N 1.210 124.030 122.820 -0.000 0.000 2.409 80 A HA 0.356 4.671 4.320 -0.008 0.000 0.262 80 A C -0.159 177.455 177.584 0.049 0.000 1.113 80 A CA -0.144 51.923 52.037 0.050 0.000 0.790 80 A CB 0.446 19.426 19.000 -0.034 0.000 1.046 80 A HN 0.353 nan 8.150 nan 0.000 0.496 81 K N 1.208 121.643 120.400 0.058 0.000 2.477 81 K HA 0.388 4.703 4.320 -0.008 0.000 0.255 81 K C -1.369 175.230 176.600 -0.002 0.000 0.952 81 K CA -0.453 55.866 56.287 0.053 0.000 0.826 81 K CB 1.749 34.323 32.500 0.123 0.000 1.331 81 K HN 0.776 nan 8.250 nan 0.000 0.437 82 W N 0.526 121.901 121.300 0.125 0.000 2.183 82 W HA 0.031 4.686 4.660 -0.008 0.000 0.348 82 W C 1.545 178.115 176.519 0.085 0.000 1.257 82 W CA -0.167 57.241 57.345 0.105 0.000 1.324 82 W CB 0.782 30.292 29.460 0.084 0.000 1.144 82 W HN 0.693 nan 8.180 nan 0.000 0.622 83 S N -0.597 115.304 115.700 0.335 0.000 2.555 83 S HA -0.181 4.285 4.470 -0.008 0.000 0.230 83 S C 0.857 175.558 174.600 0.168 0.000 0.978 83 S CA 1.075 59.389 58.200 0.190 0.000 0.934 83 S CB -0.441 62.838 63.200 0.132 0.000 0.766 83 S HN 0.609 nan 8.310 nan 0.000 0.533 84 D N 0.303 120.822 120.400 0.198 0.000 2.339 84 D HA 0.262 4.897 4.640 -0.008 0.000 0.217 84 D C 1.380 177.761 176.300 0.135 0.000 1.050 84 D CA 0.558 54.638 54.000 0.133 0.000 0.856 84 D CB -0.564 40.298 40.800 0.103 0.000 0.922 84 D HN 0.517 nan 8.370 nan 0.000 0.518 85 G N 0.065 108.969 108.800 0.173 0.000 2.176 85 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.232 85 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.232 85 G C 0.436 175.438 174.900 0.169 0.000 0.986 85 G CA 0.261 45.449 45.100 0.145 0.000 0.643 85 G HN 0.696 nan 8.290 nan 0.000 0.522 86 T N -0.011 114.679 114.554 0.227 0.000 2.899 86 T HA 0.649 4.995 4.350 -0.008 0.000 0.284 86 T C -2.442 172.450 174.700 0.319 0.000 1.004 86 T CA -1.612 60.629 62.100 0.235 0.000 1.043 86 T CB 2.331 71.325 68.868 0.210 0.000 1.013 86 T HN 0.106 nan 8.240 nan 0.000 0.518 87 P HA 0.229 nan 4.420 nan 0.000 0.271 87 P C -0.384 177.074 177.300 0.263 0.000 1.216 87 P CA -0.510 62.728 63.100 0.231 0.000 0.776 87 P CB 0.378 32.205 31.700 0.212 0.000 0.881 88 V N 3.901 123.847 119.914 0.054 0.000 2.470 88 V HA 0.185 4.301 4.120 -0.008 0.000 0.276 88 V C 1.225 177.413 176.094 0.157 0.000 1.040 88 V CA 0.496 62.787 62.300 -0.016 0.000 1.008 88 V CB 0.020 31.690 31.823 -0.256 0.000 0.990 88 V HN 0.770 nan 8.190 nan 0.000 0.477 89 T N 2.203 116.878 114.554 0.201 0.000 2.841 89 T HA 0.675 5.020 4.350 -0.008 0.000 0.276 89 T C 1.179 175.940 174.700 0.102 0.000 1.003 89 T CA -0.094 62.070 62.100 0.106 0.000 0.995 89 T CB 1.843 70.778 68.868 0.111 0.000 1.260 89 T HN 0.549 nan 8.240 nan 0.000 0.581 90 A N -0.223 122.559 122.820 -0.064 0.000 2.015 90 A HA -0.063 4.253 4.320 -0.008 0.000 0.219 90 A C 2.131 179.645 177.584 -0.117 0.000 1.163 90 A CA 1.134 53.114 52.037 -0.094 0.000 0.646 90 A CB -1.298 17.636 19.000 -0.110 0.000 0.806 90 A HN 0.935 nan 8.150 nan 0.000 0.448 91 H N 0.404 119.527 119.070 0.088 0.000 2.421 91 H HA -0.104 4.448 4.556 -0.008 0.000 0.298 91 H C 1.190 176.561 175.328 0.072 0.000 1.087 91 H CA 1.514 57.612 56.048 0.083 0.000 1.330 91 H CB -0.226 29.565 29.762 0.049 0.000 1.388 91 H HN 0.489 nan 8.280 nan 0.000 0.526 92 D N 0.290 120.772 120.400 0.138 0.000 2.178 92 D HA -0.097 4.538 4.640 -0.008 0.000 0.202 92 D C 1.903 178.120 176.300 -0.138 0.000 0.974 92 D CA 0.670 54.700 54.000 0.050 0.000 0.841 92 D CB -0.352 40.520 40.800 0.120 0.000 0.953 92 D HN 0.285 nan 8.370 nan 0.000 0.478 93 F N 0.468 120.254 119.950 -0.274 0.000 2.293 93 F HA -0.068 4.454 4.527 -0.008 0.000 0.297 93 F C 2.431 177.949 175.800 -0.471 0.000 1.089 93 F CA 0.243 57.835 58.000 -0.681 0.000 1.377 93 F CB -0.279 37.661 39.000 -1.767 0.000 1.051 93 F HN -0.202 nan 8.300 nan 0.000 0.511 94 V N -0.749 119.176 119.914 0.018 0.000 2.358 94 V HA -0.323 3.793 4.120 -0.008 0.000 0.246 94 V C 2.062 178.273 176.094 0.195 0.000 1.047 94 V CA 1.892 64.325 62.300 0.222 0.000 1.035 94 V CB -0.762 31.224 31.823 0.271 0.000 0.658 94 V HN 0.395 nan 8.190 nan 0.000 0.452 95 Y N 1.458 121.808 120.300 0.085 0.000 2.070 95 Y HA -0.288 4.258 4.550 -0.008 0.000 0.280 95 Y C 2.801 178.773 175.900 0.119 0.000 1.148 95 Y CA 2.183 60.327 58.100 0.074 0.000 1.125 95 Y CB -0.459 38.013 38.460 0.020 0.000 0.975 95 Y HN 0.237 nan 8.280 nan 0.000 0.492 96 S N -0.285 115.524 115.700 0.182 0.000 2.359 96 S HA -0.247 4.218 4.470 -0.008 0.000 0.223 96 S C 1.516 176.329 174.600 0.355 0.000 1.039 96 S CA 1.695 60.072 58.200 0.295 0.000 1.042 96 S CB -0.799 62.594 63.200 0.323 0.000 0.915 96 S HN 0.648 nan 8.310 nan 0.000 0.439 97 W N 1.999 123.349 121.300 0.083 0.000 2.584 97 W HA 0.163 4.818 4.660 -0.008 0.000 0.264 97 W C 2.348 178.850 176.519 -0.027 0.000 1.264 97 W CA -0.349 57.039 57.345 0.073 0.000 1.306 97 W CB -1.064 28.520 29.460 0.206 0.000 1.110 97 W HN 0.432 nan 8.180 nan 0.000 0.606 98 Q N -0.076 119.817 119.800 0.155 0.000 2.123 98 Q HA -0.124 4.211 4.340 -0.008 0.000 0.199 98 Q C 2.286 178.221 176.000 -0.108 0.000 0.966 98 Q CA 1.258 57.071 55.803 0.017 0.000 0.845 98 Q CB -0.320 28.404 28.738 -0.022 0.000 0.907 98 Q HN 0.207 nan 8.270 nan 0.000 0.439 99 R N 0.502 120.868 120.500 -0.223 0.000 2.148 99 R HA -0.132 4.204 4.340 -0.008 0.000 0.227 99 R C 2.066 178.169 176.300 -0.328 0.000 1.103 99 R CA 0.635 56.591 56.100 -0.241 0.000 0.983 99 R CB -0.066 30.099 30.300 -0.225 0.000 0.874 99 R HN 0.196 nan 8.270 nan 0.000 0.451 100 L N 0.327 121.247 121.223 -0.505 0.000 2.093 100 L HA 0.042 4.377 4.340 -0.008 0.000 0.208 100 L C 2.112 178.844 176.870 -0.231 0.000 1.085 100 L CA 1.988 56.480 54.840 -0.580 0.000 0.755 100 L CB -0.456 41.303 42.059 -0.500 0.000 0.904 100 L HN 0.197 nan 8.230 nan 0.000 0.435 101 A N -1.386 121.356 122.820 -0.130 0.000 1.897 101 A HA -0.128 4.188 4.320 -0.008 0.000 0.215 101 A C 1.068 178.615 177.584 -0.061 0.000 1.181 101 A CA 0.662 52.657 52.037 -0.070 0.000 0.620 101 A CB -0.769 18.222 19.000 -0.014 0.000 0.821 101 A HN 0.473 nan 8.150 nan 0.000 0.443 102 D N 0.343 120.705 120.400 -0.063 0.000 2.581 102 D HA 0.013 4.649 4.640 -0.008 0.000 0.238 102 D C -1.385 174.895 176.300 -0.035 0.000 1.145 102 D CA -1.177 52.797 54.000 -0.043 0.000 0.866 102 D CB 0.956 41.728 40.800 -0.047 0.000 1.151 102 D HN 0.093 nan 8.370 nan 0.000 0.500 103 P HA -0.150 nan 4.420 nan 0.000 0.216 103 P C 0.599 177.894 177.300 -0.008 0.000 1.150 103 P CA 1.260 64.349 63.100 -0.018 0.000 0.843 103 P CB 0.073 31.765 31.700 -0.013 0.000 0.787 104 N N -1.343 117.355 118.700 -0.003 0.000 2.519 104 N HA -0.072 4.663 4.740 -0.008 0.000 0.186 104 N C 1.176 176.696 175.510 0.018 0.000 1.062 104 N CA 0.987 54.042 53.050 0.009 0.000 0.910 104 N CB -0.411 38.083 38.487 0.011 0.000 0.958 104 N HN 0.186 nan 8.380 nan 0.000 0.445 105 T N -0.030 114.530 114.554 0.009 0.000 3.054 105 T HA 0.198 4.543 4.350 -0.008 0.000 0.259 105 T C 1.028 175.749 174.700 0.036 0.000 1.092 105 T CA 0.568 62.688 62.100 0.033 0.000 1.121 105 T CB -0.004 68.871 68.868 0.011 0.000 0.912 105 T HN 0.313 nan 8.240 nan 0.000 0.489 106 A N 1.859 124.688 122.820 0.014 0.000 2.739 106 A HA -0.145 4.170 4.320 -0.008 0.000 0.296 106 A C 0.879 178.482 177.584 0.031 0.000 1.488 106 A CA 0.650 52.697 52.037 0.017 0.000 0.746 106 A CB -2.277 16.738 19.000 0.026 0.000 1.047 106 A HN 0.512 nan 8.150 nan 0.000 0.477 107 S N -0.051 115.664 115.700 0.024 0.000 2.549 107 S HA 0.492 4.957 4.470 -0.008 0.000 0.279 107 S C -0.258 174.375 174.600 0.055 0.000 1.321 107 S CA -0.729 57.508 58.200 0.062 0.000 1.054 107 S CB 0.618 63.844 63.200 0.044 0.000 0.899 107 S HN 0.336 nan 8.310 nan 0.000 0.497 108 P HA -0.096 nan 4.420 nan 0.000 0.217 108 P C 0.042 177.312 177.300 -0.050 0.000 1.148 108 P CA 1.388 64.509 63.100 0.035 0.000 0.828 108 P CB -0.054 31.709 31.700 0.104 0.000 0.783 109 Y N -1.467 118.826 120.300 -0.011 0.000 2.625 109 Y HA 0.434 4.979 4.550 -0.008 0.000 0.285 109 Y C 2.093 177.952 175.900 -0.068 0.000 1.168 109 Y CA -0.251 57.827 58.100 -0.037 0.000 1.250 109 Y CB -0.590 37.837 38.460 -0.056 0.000 1.130 109 Y HN -0.096 nan 8.280 nan 0.000 0.526 110 A N -0.875 121.949 122.820 0.006 0.000 2.024 110 A HA -0.194 4.122 4.320 -0.008 0.000 0.220 110 A C 2.375 179.890 177.584 -0.115 0.000 1.164 110 A CA 2.114 54.117 52.037 -0.057 0.000 0.643 110 A CB -0.553 18.407 19.000 -0.067 0.000 0.806 110 A HN 0.334 nan 8.150 nan 0.000 0.451 111 S N -2.344 113.250 115.700 -0.177 0.000 2.481 111 S HA -0.072 4.393 4.470 -0.008 0.000 0.231 111 S C 1.573 175.812 174.600 -0.601 0.000 0.996 111 S CA 0.735 58.731 58.200 -0.339 0.000 0.942 111 S CB -0.462 62.517 63.200 -0.368 0.000 0.768 111 S HN 0.700 nan 8.310 nan 0.000 0.520 112 Y N 1.830 121.845 120.300 -0.475 0.000 2.333 112 Y HA -0.005 4.541 4.550 -0.008 0.000 0.290 112 Y C 1.611 177.303 175.900 -0.347 0.000 1.144 112 Y CA 1.168 59.014 58.100 -0.424 0.000 1.228 112 Y CB -0.121 38.307 38.460 -0.053 0.000 0.985 112 Y HN 0.206 nan 8.280 nan 0.000 0.542 113 L N -0.545 120.542 121.223 -0.226 0.000 2.313 113 L HA -0.168 4.167 4.340 -0.008 0.000 0.214 113 L C 2.323 179.064 176.870 -0.214 0.000 1.119 113 L CA 0.904 55.619 54.840 -0.208 0.000 0.809 113 L CB -0.446 41.535 42.059 -0.130 0.000 0.933 113 L HN 0.209 nan 8.230 nan 0.000 0.449 114 Q N -0.832 118.788 119.800 -0.300 0.000 2.224 114 Q HA -0.191 4.144 4.340 -0.008 0.000 0.203 114 Q C 1.971 177.771 176.000 -0.334 0.000 0.970 114 Q CA 1.304 56.919 55.803 -0.315 0.000 0.865 114 Q CB 0.062 28.620 28.738 -0.300 0.000 0.922 114 Q HN 0.456 nan 8.270 nan 0.000 0.445 115 Y N -1.244 118.883 120.300 -0.289 0.000 2.352 115 Y HA -0.045 4.500 4.550 -0.008 0.000 0.292 115 Y C 2.249 178.060 175.900 -0.148 0.000 1.136 115 Y CA 1.084 59.045 58.100 -0.232 0.000 1.227 115 Y CB -0.742 37.531 38.460 -0.311 0.000 0.991 115 Y HN 0.126 nan 8.280 nan 0.000 0.545 116 G N -2.430 106.361 108.800 -0.016 0.000 2.744 116 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.211 116 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.211 116 G C 0.133 175.171 174.900 0.231 0.000 1.146 116 G CA 0.366 45.585 45.100 0.198 0.000 0.787 116 G HN 0.619 nan 8.290 nan 0.000 0.534 117 H N -0.900 118.193 119.070 0.039 0.000 2.903 117 H HA -0.130 4.421 4.556 -0.008 0.000 0.285 117 H C 0.031 175.357 175.328 -0.003 0.000 1.231 117 H CA 0.512 56.570 56.048 0.017 0.000 1.135 117 H CB -2.064 27.706 29.762 0.013 0.000 1.328 117 H HN 0.340 nan 8.280 nan 0.000 0.388 118 I N 1.000 121.610 120.570 0.066 0.000 2.752 118 I HA 0.046 4.211 4.170 -0.008 0.000 0.289 118 I C 1.423 177.577 176.117 0.061 0.000 1.197 118 I CA 0.908 62.250 61.300 0.070 0.000 1.432 118 I CB 0.520 38.607 38.000 0.144 0.000 1.359 118 I HN 0.375 nan 8.210 nan 0.000 0.571 119 A N 6.212 129.064 122.820 0.054 0.000 2.567 119 A HA 0.082 4.397 4.320 -0.008 0.000 0.240 119 A C 1.106 178.717 177.584 0.045 0.000 1.053 119 A CA 0.095 52.160 52.037 0.047 0.000 0.755 119 A CB -0.268 18.754 19.000 0.036 0.000 0.978 119 A HN 0.950 nan 8.150 nan 0.000 0.507 120 N N -0.056 118.666 118.700 0.037 0.000 2.965 120 N HA -0.222 4.513 4.740 -0.008 0.000 0.232 120 N C 0.654 176.176 175.510 0.021 0.000 0.913 120 N CA 1.149 54.217 53.050 0.029 0.000 0.981 120 N CB -1.504 37.001 38.487 0.030 0.000 1.077 120 N HN 0.773 nan 8.380 nan 0.000 0.589 121 I N 2.211 122.792 120.570 0.018 0.000 2.127 121 I HA -0.231 3.934 4.170 -0.008 0.000 0.241 121 I C 1.793 177.900 176.117 -0.017 0.000 1.075 121 I CA 2.037 63.336 61.300 -0.002 0.000 1.334 121 I CB -0.183 37.804 38.000 -0.022 0.000 1.040 121 I HN 0.086 nan 8.210 nan 0.000 0.405 122 D N 0.525 120.913 120.400 -0.020 0.000 2.133 122 D HA -0.218 4.417 4.640 -0.008 0.000 0.195 122 D C 1.846 178.141 176.300 -0.009 0.000 0.997 122 D CA 1.689 55.677 54.000 -0.019 0.000 0.840 122 D CB -0.506 40.289 40.800 -0.008 0.000 0.947 122 D HN 0.427 nan 8.370 nan 0.000 0.452 123 D N 0.055 120.455 120.400 0.001 0.000 2.178 123 D HA -0.052 4.584 4.640 -0.008 0.000 0.202 123 D C 2.279 178.579 176.300 0.000 0.000 0.974 123 D CA 0.266 54.267 54.000 0.003 0.000 0.841 123 D CB -0.169 40.636 40.800 0.009 0.000 0.953 123 D HN 0.285 nan 8.370 nan 0.000 0.478 124 I N 0.412 120.982 120.570 -0.000 0.000 2.163 124 I HA -0.199 3.966 4.170 -0.008 0.000 0.240 124 I C 2.321 178.431 176.117 -0.012 0.000 1.081 124 I CA 0.743 62.042 61.300 -0.003 0.000 1.353 124 I CB -0.129 37.873 38.000 0.003 0.000 1.054 124 I HN -0.056 nan 8.210 nan 0.000 0.407 125 I N 0.877 121.434 120.570 -0.021 0.000 2.454 125 I HA -0.238 3.927 4.170 -0.008 0.000 0.254 125 I C 2.367 178.471 176.117 -0.022 0.000 1.156 125 I CA 1.094 62.376 61.300 -0.029 0.000 1.433 125 I CB -0.349 37.624 38.000 -0.045 0.000 1.082 125 I HN 0.194 nan 8.210 nan 0.000 0.432 126 A N 0.261 123.071 122.820 -0.015 0.000 2.251 126 A HA 0.324 4.639 4.320 -0.008 0.000 0.209 126 A C 1.785 179.364 177.584 -0.007 0.000 1.187 126 A CA 0.686 52.717 52.037 -0.011 0.000 0.823 126 A CB -0.549 18.446 19.000 -0.007 0.000 0.846 126 A HN 0.545 nan 8.150 nan 0.000 0.486 127 G N -0.325 108.471 108.800 -0.007 0.000 2.143 127 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.248 127 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.248 127 G C 0.763 175.663 174.900 0.000 0.000 0.991 127 G CA 0.715 45.813 45.100 -0.003 0.000 0.689 127 G HN 0.537 nan 8.290 nan 0.000 0.522 128 K N -0.655 119.746 120.400 0.001 0.000 2.361 128 K HA 0.158 4.473 4.320 -0.008 0.000 0.194 128 K C 0.918 177.522 176.600 0.006 0.000 1.032 128 K CA 0.486 56.776 56.287 0.004 0.000 1.048 128 K CB 0.467 32.970 32.500 0.004 0.000 0.842 128 K HN 0.340 nan 8.250 nan 0.000 0.526 129 K N 1.050 121.454 120.400 0.007 0.000 2.477 129 K HA 0.318 4.633 4.320 -0.008 0.000 0.255 129 K C -2.810 173.796 176.600 0.010 0.000 0.952 129 K CA -2.043 54.250 56.287 0.010 0.000 0.826 129 K CB 2.352 34.860 32.500 0.013 0.000 1.331 129 K HN -0.181 nan 8.250 nan 0.000 0.437 130 P HA 0.064 nan 4.420 nan 0.000 0.274 130 P C -0.065 177.244 177.300 0.015 0.000 1.237 130 P CA -0.143 62.965 63.100 0.012 0.000 0.793 130 P CB 1.092 32.801 31.700 0.015 0.000 0.977 131 A N 2.146 124.972 122.820 0.010 0.000 2.076 131 A HA -0.142 4.173 4.320 -0.008 0.000 0.220 131 A C 1.776 179.376 177.584 0.028 0.000 1.160 131 A CA 2.167 54.210 52.037 0.011 0.000 0.653 131 A CB -1.812 17.183 19.000 -0.009 0.000 0.801 131 A HN 0.684 nan 8.150 nan 0.000 0.455 132 T N -3.300 111.272 114.554 0.030 0.000 3.163 132 T HA 0.012 4.357 4.350 -0.008 0.000 0.260 132 T C 0.535 175.263 174.700 0.048 0.000 1.156 132 T CA 1.045 63.172 62.100 0.045 0.000 1.072 132 T CB -0.186 68.709 68.868 0.044 0.000 0.937 132 T HN 0.275 nan 8.240 nan 0.000 0.528 133 D N 0.444 120.868 120.400 0.041 0.000 2.339 133 D HA 0.260 4.895 4.640 -0.008 0.000 0.217 133 D C 0.629 176.958 176.300 0.049 0.000 1.050 133 D CA -0.188 53.836 54.000 0.040 0.000 0.856 133 D CB -0.089 40.729 40.800 0.030 0.000 0.922 133 D HN 0.419 nan 8.370 nan 0.000 0.518 134 L N 0.744 122.006 121.223 0.065 0.000 2.506 134 L HA 0.100 4.435 4.340 -0.008 0.000 0.281 134 L C 1.111 178.030 176.870 0.082 0.000 1.228 134 L CA 0.144 55.036 54.840 0.087 0.000 0.850 134 L CB 0.746 42.884 42.059 0.132 0.000 1.110 134 L HN 0.047 nan 8.230 nan 0.000 0.496 135 G N 4.521 113.367 108.800 0.075 0.000 3.316 135 G HA2 0.373 4.329 3.960 -0.008 0.000 0.255 135 G HA3 0.373 4.329 3.960 -0.008 0.000 0.255 135 G C -0.230 174.688 174.900 0.029 0.000 0.880 135 G CA -0.190 44.937 45.100 0.045 0.000 1.956 135 G HN 0.446 nan 8.290 nan 0.000 0.634 136 V N -1.602 118.334 119.914 0.038 0.000 2.919 136 V HA 0.955 5.071 4.120 -0.008 0.000 0.316 136 V C -0.402 175.670 176.094 -0.038 0.000 1.077 136 V CA -1.503 60.751 62.300 -0.077 0.000 0.977 136 V CB 2.074 33.933 31.823 0.059 0.000 1.039 136 V HN 0.478 nan 8.190 nan 0.000 0.441 137 K N 1.936 122.258 120.400 -0.130 0.000 2.598 137 K HA 0.766 5.081 4.320 -0.008 0.000 0.271 137 K C -1.522 175.104 176.600 0.043 0.000 0.947 137 K CA -0.229 56.063 56.287 0.010 0.000 0.854 137 K CB 2.142 34.641 32.500 -0.002 0.000 1.401 137 K HN 1.426 nan 8.250 nan 0.000 0.415 138 A N 4.463 127.336 122.820 0.088 0.000 2.253 138 A HA 0.389 4.704 4.320 -0.008 0.000 0.316 138 A C 0.733 178.328 177.584 0.018 0.000 1.327 138 A CA -0.833 51.217 52.037 0.022 0.000 0.917 138 A CB 0.008 18.874 19.000 -0.224 0.000 1.162 138 A HN 0.767 nan 8.150 nan 0.000 0.535 139 L N 1.004 122.237 121.223 0.017 0.000 2.156 139 L HA 0.045 4.380 4.340 -0.008 0.000 0.208 139 L C 0.738 177.633 176.870 0.042 0.000 1.095 139 L CA 1.331 56.189 54.840 0.030 0.000 0.770 139 L CB -0.488 41.587 42.059 0.026 0.000 0.914 139 L HN 0.944 nan 8.230 nan 0.000 0.439 140 D N -4.571 115.842 120.400 0.022 0.000 2.946 140 D HA 0.060 4.695 4.640 -0.008 0.000 0.337 140 D C 0.041 176.289 176.300 -0.087 0.000 1.332 140 D CA -0.612 53.405 54.000 0.029 0.000 0.935 140 D CB 0.091 40.928 40.800 0.061 0.000 1.440 140 D HN -0.343 nan 8.370 nan 0.000 0.540 141 D N -1.600 118.728 120.400 -0.121 0.000 2.218 141 D HA -0.055 4.581 4.640 -0.008 0.000 0.204 141 D C 0.517 176.511 176.300 -0.511 0.000 0.976 141 D CA 1.359 55.152 54.000 -0.345 0.000 0.853 141 D CB -0.131 40.359 40.800 -0.516 0.000 0.939 141 D HN 0.471 nan 8.370 nan 0.000 0.481 142 H N -2.049 117.046 119.070 0.043 0.000 2.581 142 H HA 0.312 4.863 4.556 -0.008 0.000 0.275 142 H C -0.496 174.875 175.328 0.071 0.000 1.126 142 H CA -0.030 56.052 56.048 0.057 0.000 1.097 142 H CB 0.856 30.660 29.762 0.070 0.000 1.626 142 H HN -0.188 nan 8.280 nan 0.000 0.565 143 T N 0.991 115.611 114.554 0.110 0.000 2.965 143 T HA 0.199 4.545 4.350 -0.008 0.000 0.306 143 T C -1.395 173.371 174.700 0.110 0.000 0.991 143 T CA -0.593 61.558 62.100 0.086 0.000 1.001 143 T CB 1.148 70.061 68.868 0.075 0.000 0.984 143 T HN 0.065 nan 8.240 nan 0.000 0.446 144 F N 2.650 122.566 119.950 -0.058 0.000 2.469 144 F HA 0.667 5.189 4.527 -0.008 0.000 0.332 144 F C -0.062 175.774 175.800 0.059 0.000 1.103 144 F CA -1.229 56.736 58.000 -0.059 0.000 0.979 144 F CB 1.262 40.149 39.000 -0.189 0.000 1.137 144 F HN 0.518 nan 8.300 nan 0.000 0.463 145 E N 5.025 124.951 120.200 -0.457 0.000 2.256 145 E HA 0.574 4.919 4.350 -0.008 0.000 0.268 145 E C -2.005 174.319 176.600 -0.460 0.000 0.877 145 E CA -0.748 55.471 56.400 -0.302 0.000 0.757 145 E CB 2.169 31.779 29.700 -0.150 0.000 1.183 145 E HN 0.503 nan 8.360 nan 0.000 0.418 146 V N 3.290 123.081 119.914 -0.205 0.000 2.448 146 V HA 0.378 4.494 4.120 -0.008 0.000 0.295 146 V C -0.250 175.833 176.094 -0.019 0.000 1.025 146 V CA -0.648 61.576 62.300 -0.127 0.000 0.859 146 V CB 1.823 33.686 31.823 0.066 0.000 0.988 146 V HN 0.699 nan 8.190 nan 0.000 0.431 147 T N 6.551 121.087 114.554 -0.030 0.000 2.771 147 T HA 0.663 5.009 4.350 -0.008 0.000 0.281 147 T C -0.196 174.501 174.700 -0.005 0.000 0.982 147 T CA -0.289 61.807 62.100 -0.007 0.000 0.978 147 T CB 0.871 69.732 68.868 -0.011 0.000 0.930 147 T HN 0.351 nan 8.240 nan 0.000 0.447 148 L N 1.853 123.078 121.223 0.004 0.000 2.365 148 L HA 0.485 4.820 4.340 -0.008 0.000 0.267 148 L C 1.493 178.386 176.870 0.039 0.000 1.033 148 L CA -0.853 53.992 54.840 0.008 0.000 0.802 148 L CB 1.322 43.377 42.059 -0.006 0.000 1.267 148 L HN 0.731 nan 8.230 nan 0.000 0.457 149 S N -2.042 113.700 115.700 0.071 0.000 2.548 149 S HA 0.226 4.691 4.470 -0.008 0.000 0.215 149 S C 0.356 174.981 174.600 0.041 0.000 0.976 149 S CA -0.205 58.032 58.200 0.062 0.000 0.908 149 S CB 0.197 63.444 63.200 0.079 0.000 0.781 149 S HN 0.637 nan 8.310 nan 0.000 0.519 150 E N 1.185 121.396 120.200 0.018 0.000 2.408 150 E HA 0.396 4.741 4.350 -0.008 0.000 0.275 150 E C -3.222 173.370 176.600 -0.013 0.000 0.935 150 E CA -2.486 53.890 56.400 -0.041 0.000 0.775 150 E CB 2.266 31.858 29.700 -0.180 0.000 1.277 150 E HN 0.029 nan 8.360 nan 0.000 0.455 151 P HA 0.079 nan 4.420 nan 0.000 0.271 151 P C -0.639 176.689 177.300 0.047 0.000 1.220 151 P CA -0.100 63.082 63.100 0.137 0.000 0.768 151 P CB 0.475 32.292 31.700 0.195 0.000 0.848 152 V N 6.560 126.544 119.914 0.116 0.000 2.380 152 V HA 0.163 4.278 4.120 -0.008 0.000 0.272 152 V C -1.568 174.534 176.094 0.014 0.000 1.011 152 V CA -1.249 60.978 62.300 -0.120 0.000 0.826 152 V CB 1.674 33.393 31.823 -0.174 0.000 1.040 152 V HN 0.422 nan 8.190 nan 0.000 0.441 153 P HA -0.106 nan 4.420 nan 0.000 0.222 153 P C 0.756 178.174 177.300 0.197 0.000 1.147 153 P CA 1.231 64.117 63.100 -0.355 0.000 0.790 153 P CB 0.006 31.231 31.700 -0.793 0.000 0.780 154 Y N -4.497 115.894 120.300 0.151 0.000 2.607 154 Y HA 0.409 4.954 4.550 -0.008 0.000 0.266 154 Y C 1.629 177.417 175.900 -0.188 0.000 1.178 154 Y CA -1.379 56.721 58.100 0.000 0.000 1.226 154 Y CB -1.434 37.019 38.460 -0.012 0.000 1.144 154 Y HN -0.242 nan 8.280 nan 0.000 0.528 155 F N 1.887 121.545 119.950 -0.486 0.000 2.202 155 F HA -0.232 4.291 4.527 -0.008 0.000 0.301 155 F C 2.193 177.656 175.800 -0.562 0.000 1.082 155 F CA 1.649 59.279 58.000 -0.618 0.000 1.313 155 F CB -0.329 38.184 39.000 -0.811 0.000 1.024 155 F HN 0.302 nan 8.300 nan 0.000 0.495 156 Y N -0.282 119.684 120.300 -0.557 0.000 2.352 156 Y HA 0.008 4.553 4.550 -0.008 0.000 0.292 156 Y C 2.006 177.735 175.900 -0.286 0.000 1.136 156 Y CA 0.912 58.741 58.100 -0.452 0.000 1.227 156 Y CB -1.185 37.098 38.460 -0.295 0.000 0.991 156 Y HN -0.113 nan 8.280 nan 0.000 0.545 157 K N 0.381 120.226 120.400 -0.925 0.000 2.147 157 K HA -0.092 4.223 4.320 -0.008 0.000 0.205 157 K C 1.630 178.061 176.600 -0.281 0.000 1.049 157 K CA 1.093 57.091 56.287 -0.482 0.000 0.936 157 K CB -0.299 32.038 32.500 -0.271 0.000 0.722 157 K HN 0.373 nan 8.250 nan 0.000 0.446 158 L N 0.614 121.541 121.223 -0.493 0.000 2.456 158 L HA -0.067 4.268 4.340 -0.008 0.000 0.224 158 L C 1.869 178.638 176.870 -0.168 0.000 1.148 158 L CA 1.154 55.719 54.840 -0.458 0.000 0.825 158 L CB -0.527 41.106 42.059 -0.710 0.000 0.937 158 L HN 0.076 nan 8.230 nan 0.000 0.450 159 L N -1.033 120.055 121.223 -0.225 0.000 2.591 159 L HA 0.042 4.377 4.340 -0.008 0.000 0.228 159 L C 1.997 178.868 176.870 0.003 0.000 1.133 159 L CA -0.039 54.717 54.840 -0.139 0.000 0.880 159 L CB -0.359 41.575 42.059 -0.209 0.000 1.033 159 L HN 0.210 nan 8.230 nan 0.000 0.450 160 V N -4.403 115.541 119.914 0.050 0.000 2.951 160 V HA -0.042 4.073 4.120 -0.008 0.000 0.255 160 V C 1.417 177.561 176.094 0.084 0.000 1.088 160 V CA 0.307 62.672 62.300 0.109 0.000 1.109 160 V CB -0.771 31.143 31.823 0.151 0.000 0.724 160 V HN 0.356 nan 8.190 nan 0.000 0.471 161 H N 1.768 120.809 119.070 -0.049 0.000 2.790 161 H HA 0.179 4.730 4.556 -0.008 0.000 0.358 161 H C -1.882 173.315 175.328 -0.218 0.000 1.103 161 H CA -1.048 54.878 56.048 -0.204 0.000 1.426 161 H CB 1.961 31.429 29.762 -0.490 0.000 1.424 161 H HN 0.116 nan 8.280 nan 0.000 0.599 162 P HA -0.123 nan 4.420 nan 0.000 0.223 162 P C 1.495 178.605 177.300 -0.316 0.000 1.151 162 P CA 1.405 64.230 63.100 -0.458 0.000 0.787 162 P CB 0.148 31.544 31.700 -0.508 0.000 0.788 163 S N -0.657 114.852 115.700 -0.318 0.000 2.423 163 S HA -0.089 4.377 4.470 -0.008 0.000 0.231 163 S C 1.550 176.141 174.600 -0.015 0.000 1.014 163 S CA 1.298 59.418 58.200 -0.133 0.000 0.965 163 S CB -1.512 61.534 63.200 -0.258 0.000 0.785 163 S HN 0.130 nan 8.310 nan 0.000 0.495 164 V N -0.946 118.941 119.914 -0.045 0.000 3.342 164 V HA 0.426 4.541 4.120 -0.008 0.000 0.322 164 V C 0.481 176.791 176.094 0.360 0.000 1.370 164 V CA -0.610 61.693 62.300 0.004 0.000 1.170 164 V CB -0.786 30.875 31.823 -0.270 0.000 1.101 164 V HN 0.278 nan 8.190 nan 0.000 0.442 165 S N 2.996 118.825 115.700 0.215 0.000 2.603 165 S HA 0.471 4.937 4.470 -0.008 0.000 0.268 165 S C -2.150 172.516 174.600 0.110 0.000 1.317 165 S CA -0.427 57.903 58.200 0.216 0.000 1.012 165 S CB 1.055 64.331 63.200 0.127 0.000 0.926 165 S HN 0.519 nan 8.310 nan 0.000 0.539 166 P HA 0.375 nan 4.420 nan 0.000 0.282 166 P C -1.137 176.199 177.300 0.060 0.000 1.259 166 P CA -0.558 62.421 63.100 -0.202 0.000 0.826 166 P CB 0.715 32.014 31.700 -0.669 0.000 1.064 167 V N -2.242 117.663 119.914 -0.015 0.000 2.628 167 V HA 0.554 4.670 4.120 -0.008 0.000 0.306 167 V C -2.598 173.280 176.094 -0.361 0.000 1.045 167 V CA -3.173 58.980 62.300 -0.246 0.000 0.905 167 V CB 1.376 32.868 31.823 -0.552 0.000 0.997 167 V HN 0.339 nan 8.190 nan 0.000 0.436 168 P HA 0.152 nan 4.420 nan 0.000 0.268 168 P C 0.556 177.378 177.300 -0.797 0.000 1.282 168 P CA 0.077 62.492 63.100 -1.142 0.000 0.880 168 P CB 0.831 31.833 31.700 -1.162 0.000 0.971 169 K N 2.618 122.576 120.400 -0.737 0.000 2.052 169 K HA -0.221 4.095 4.320 -0.008 0.000 0.215 169 K C 1.885 178.105 176.600 -0.632 0.000 1.053 169 K CA 2.286 57.995 56.287 -0.964 0.000 0.934 169 K CB -0.386 31.501 32.500 -1.022 0.000 0.717 169 K HN 0.232 nan 8.250 nan 0.000 0.450 170 S N 0.154 115.573 115.700 -0.468 0.000 2.378 170 S HA -0.271 4.194 4.470 -0.008 0.000 0.229 170 S C 2.000 176.468 174.600 -0.220 0.000 1.052 170 S CA 1.734 59.752 58.200 -0.303 0.000 1.084 170 S CB -0.454 62.599 63.200 -0.245 0.000 0.950 170 S HN 0.593 nan 8.310 nan 0.000 0.440 171 A N 0.379 123.073 122.820 -0.209 0.000 2.016 171 A HA 0.110 4.425 4.320 -0.008 0.000 0.217 171 A C 2.282 179.854 177.584 -0.020 0.000 1.162 171 A CA 0.924 53.018 52.037 0.094 0.000 0.662 171 A CB -0.484 18.590 19.000 0.125 0.000 0.812 171 A HN 0.345 nan 8.150 nan 0.000 0.450 172 V N 0.441 120.131 119.914 -0.374 0.000 2.255 172 V HA -0.195 3.920 4.120 -0.008 0.000 0.243 172 V C 2.482 178.511 176.094 -0.107 0.000 1.038 172 V CA 1.950 64.042 62.300 -0.346 0.000 1.008 172 V CB -0.788 30.806 31.823 -0.382 0.000 0.645 172 V HN 0.540 nan 8.190 nan 0.000 0.449 173 E N 0.629 120.736 120.200 -0.155 0.000 2.035 173 E HA -0.343 4.003 4.350 -0.008 0.000 0.204 173 E C 2.186 178.699 176.600 -0.146 0.000 1.025 173 E CA 1.958 58.293 56.400 -0.110 0.000 0.835 173 E CB -0.384 29.224 29.700 -0.153 0.000 0.764 173 E HN 0.541 nan 8.360 nan 0.000 0.457 174 K N -0.172 120.061 120.400 -0.277 0.000 2.057 174 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 174 K C 1.728 177.959 176.600 -0.615 0.000 1.049 174 K CA 1.196 57.172 56.287 -0.519 0.000 0.931 174 K CB -0.052 31.957 32.500 -0.818 0.000 0.714 174 K HN 0.012 nan 8.250 nan 0.000 0.440 175 F N -0.057 119.924 119.950 0.051 0.000 2.695 175 F HA 0.283 4.806 4.527 -0.007 0.000 0.303 175 F C 1.492 177.371 175.800 0.131 0.000 1.091 175 F CA 0.186 58.246 58.000 0.100 0.000 1.300 175 F CB 0.225 39.311 39.000 0.144 0.000 1.071 175 F HN 0.240 nan 8.300 nan 0.000 0.578 176 G N 1.740 110.663 108.800 0.205 0.000 2.660 176 G HA2 -0.510 3.446 3.960 -0.008 0.000 0.321 176 G HA3 -0.510 3.446 3.960 -0.008 0.000 0.321 176 G C 0.737 175.850 174.900 0.355 0.000 1.246 176 G CA 0.985 46.213 45.100 0.213 0.000 1.000 176 G HN 0.443 nan 8.290 nan 0.000 0.550 177 D N 0.621 121.188 120.400 0.278 0.000 2.319 177 D HA 0.169 4.804 4.640 -0.008 0.000 0.230 177 D C 1.589 177.991 176.300 0.171 0.000 1.094 177 D CA 0.915 55.066 54.000 0.253 0.000 0.856 177 D CB -0.081 40.814 40.800 0.158 0.000 0.915 177 D HN 0.419 nan 8.370 nan 0.000 0.517 178 K N 0.096 120.647 120.400 0.252 0.000 2.372 178 K HA 0.076 4.391 4.320 -0.008 0.000 0.200 178 K C 1.226 177.931 176.600 0.175 0.000 1.022 178 K CA -0.318 56.065 56.287 0.160 0.000 1.125 178 K CB -0.014 32.579 32.500 0.156 0.000 0.855 178 K HN 0.430 nan 8.250 nan 0.000 0.524 179 W N 1.095 122.474 121.300 0.131 0.000 2.392 179 W HA -0.130 4.525 4.660 -0.007 0.000 0.279 179 W C 0.849 177.390 176.519 0.037 0.000 1.225 179 W CA 1.460 58.861 57.345 0.094 0.000 1.233 179 W CB -0.681 28.869 29.460 0.151 0.000 1.122 179 W HN -0.071 nan 8.180 nan 0.000 0.561 180 T N -0.916 113.395 114.554 -0.405 0.000 3.107 180 T HA 0.068 4.414 4.350 -0.008 0.000 0.249 180 T C 0.815 175.450 174.700 -0.107 0.000 1.096 180 T CA -0.079 61.719 62.100 -0.504 0.000 1.012 180 T CB -0.112 68.335 68.868 -0.702 0.000 0.977 180 T HN 0.008 nan 8.240 nan 0.000 0.527 181 Q N 1.807 121.571 119.800 -0.059 0.000 2.352 181 Q HA 0.162 4.498 4.340 -0.008 0.000 0.260 181 Q C -1.797 174.197 176.000 -0.010 0.000 0.976 181 Q CA -1.818 53.980 55.803 -0.009 0.000 0.881 181 Q CB 1.170 29.877 28.738 -0.051 0.000 1.235 181 Q HN 0.122 nan 8.270 nan 0.000 0.419 182 P HA -0.206 nan 4.420 nan 0.000 0.220 182 P C 0.451 177.742 177.300 -0.015 0.000 1.142 182 P CA 1.635 64.751 63.100 0.028 0.000 0.801 182 P CB 0.297 32.030 31.700 0.055 0.000 0.764 183 A N -1.788 120.997 122.820 -0.058 0.000 2.115 183 A HA 0.046 4.362 4.320 -0.008 0.000 0.211 183 A C 1.919 179.394 177.584 -0.183 0.000 1.169 183 A CA 0.612 52.594 52.037 -0.092 0.000 0.787 183 A CB -0.295 18.649 19.000 -0.093 0.000 0.858 183 A HN 0.104 nan 8.150 nan 0.000 0.474 184 N N -0.610 117.940 118.700 -0.249 0.000 2.368 184 N HA 0.166 4.901 4.740 -0.008 0.000 0.178 184 N C 0.522 175.953 175.510 -0.132 0.000 1.076 184 N CA -0.069 52.703 53.050 -0.463 0.000 0.889 184 N CB 0.429 38.403 38.487 -0.856 0.000 1.040 184 N HN 0.494 nan 8.380 nan 0.000 0.463 185 I N 1.613 122.182 120.570 -0.001 0.000 2.836 185 I HA -0.004 4.161 4.170 -0.008 0.000 0.285 185 I C -0.624 175.592 176.117 0.164 0.000 1.174 185 I CA 0.145 61.545 61.300 0.167 0.000 1.405 185 I CB 0.755 38.807 38.000 0.087 0.000 1.385 185 I HN -0.313 nan 8.210 nan 0.000 0.594 186 V N 5.838 125.913 119.914 0.270 0.000 2.733 186 V HA 0.424 4.540 4.120 -0.008 0.000 0.306 186 V C -0.153 176.180 176.094 0.398 0.000 1.084 186 V CA -0.321 62.112 62.300 0.221 0.000 0.905 186 V CB 2.262 34.128 31.823 0.072 0.000 1.010 186 V HN 0.932 nan 8.190 nan 0.000 0.424 187 T N 0.731 115.496 114.554 0.352 0.000 2.888 187 T HA 0.525 4.870 4.350 -0.008 0.000 0.288 187 T C 0.047 174.920 174.700 0.288 0.000 1.063 187 T CA -0.372 61.879 62.100 0.251 0.000 1.010 187 T CB 2.131 70.812 68.868 -0.310 0.000 1.214 187 T HN 0.644 nan 8.240 nan 0.000 0.533 188 N N -1.032 117.664 118.700 -0.007 0.000 2.116 188 N HA 0.226 4.961 4.740 -0.008 0.000 0.230 188 N C 0.582 176.065 175.510 -0.044 0.000 1.326 188 N CA -0.218 52.755 53.050 -0.130 0.000 0.867 188 N CB 0.341 38.423 38.487 -0.675 0.000 1.174 188 N HN 0.840 nan 8.380 nan 0.000 0.506 189 G N 0.125 108.821 108.800 -0.173 0.000 2.510 189 G HA2 0.530 4.485 3.960 -0.008 0.000 0.280 189 G HA3 0.530 4.485 3.960 -0.008 0.000 0.280 189 G C 0.852 175.336 174.900 -0.695 0.000 1.386 189 G CA 0.018 44.925 45.100 -0.322 0.000 1.047 189 G HN 0.207 nan 8.290 nan 0.000 0.527 190 A N -1.708 120.534 122.820 -0.963 0.000 2.015 190 A HA 0.258 4.574 4.320 -0.008 0.000 0.219 190 A C 0.548 177.663 177.584 -0.781 0.000 1.163 190 A CA 0.941 52.301 52.037 -1.127 0.000 0.646 190 A CB -0.333 18.153 19.000 -0.857 0.000 0.806 190 A HN 0.461 nan 8.150 nan 0.000 0.448 191 Y N -0.728 119.413 120.300 -0.266 0.000 2.621 191 Y HA 0.537 5.082 4.550 -0.008 0.000 0.334 191 Y C 0.288 176.099 175.900 -0.149 0.000 1.074 191 Y CA -0.914 57.096 58.100 -0.150 0.000 1.149 191 Y CB 1.469 39.869 38.460 -0.101 0.000 1.302 191 Y HN 0.223 nan 8.280 nan 0.000 0.501 192 K N 0.292 120.717 120.400 0.042 0.000 2.480 192 K HA 0.616 4.931 4.320 -0.008 0.000 0.258 192 K C -1.924 174.687 176.600 0.017 0.000 0.990 192 K CA -1.118 55.165 56.287 -0.008 0.000 0.857 192 K CB 1.975 34.471 32.500 -0.006 0.000 1.384 192 K HN 0.491 nan 8.250 nan 0.000 0.446 193 L N 2.319 123.534 121.223 -0.013 0.000 2.433 193 L HA 0.178 4.513 4.340 -0.008 0.000 0.275 193 L C 0.999 177.884 176.870 0.025 0.000 1.128 193 L CA 0.637 55.472 54.840 -0.008 0.000 0.875 193 L CB 0.573 42.618 42.059 -0.024 0.000 1.171 193 L HN 0.948 nan 8.230 nan 0.000 0.463 194 K N 3.376 123.798 120.400 0.037 0.000 2.313 194 K HA 0.198 4.513 4.320 -0.008 0.000 0.197 194 K C 0.010 176.643 176.600 0.055 0.000 1.061 194 K CA 0.166 56.479 56.287 0.043 0.000 0.980 194 K CB 0.361 32.888 32.500 0.045 0.000 0.888 194 K HN 0.676 nan 8.250 nan 0.000 0.502 195 N N -0.700 118.045 118.700 0.074 0.000 2.647 195 N HA 0.051 4.786 4.740 -0.008 0.000 0.259 195 N C -2.516 173.108 175.510 0.191 0.000 1.098 195 N CA -0.399 52.718 53.050 0.111 0.000 0.984 195 N CB 1.326 39.862 38.487 0.082 0.000 1.683 195 N HN 0.075 nan 8.380 nan 0.000 0.501 196 W N 4.836 126.125 121.300 -0.018 0.000 2.533 196 W HA 0.454 5.109 4.660 -0.009 0.000 0.291 196 W C -1.495 175.010 176.519 -0.024 0.000 1.013 196 W CA -0.589 56.742 57.345 -0.024 0.000 1.436 196 W CB 0.308 29.744 29.460 -0.041 0.000 1.291 196 W HN 0.136 nan 8.180 nan 0.000 0.396 197 V N 6.771 126.837 119.914 0.252 0.000 2.288 197 V HA 0.123 4.238 4.120 -0.008 0.000 0.266 197 V C 0.624 176.754 176.094 0.061 0.000 1.048 197 V CA -0.955 61.379 62.300 0.057 0.000 0.842 197 V CB 0.326 32.183 31.823 0.057 0.000 1.064 197 V HN 0.200 nan 8.190 nan 0.000 0.472 198 V N 3.099 122.937 119.914 -0.127 0.000 2.583 198 V HA 0.032 4.147 4.120 -0.008 0.000 0.302 198 V C 1.151 177.243 176.094 -0.003 0.000 1.033 198 V CA 0.639 62.871 62.300 -0.113 0.000 1.194 198 V CB -1.456 30.169 31.823 -0.330 0.000 0.879 198 V HN 1.083 nan 8.190 nan 0.000 0.482 199 N N 0.766 119.508 118.700 0.069 0.000 2.878 199 N HA -0.197 4.539 4.740 -0.008 0.000 0.247 199 N C 1.110 176.646 175.510 0.043 0.000 1.021 199 N CA 1.179 54.255 53.050 0.045 0.000 0.873 199 N CB -0.376 38.116 38.487 0.009 0.000 1.128 199 N HN 0.937 nan 8.380 nan 0.000 0.571 200 E N 0.118 120.358 120.200 0.068 0.000 2.564 200 E HA 0.164 4.509 4.350 -0.008 0.000 0.203 200 E C 0.128 176.770 176.600 0.071 0.000 0.867 200 E CA 0.652 57.084 56.400 0.053 0.000 1.250 200 E CB 0.747 30.470 29.700 0.038 0.000 1.215 200 E HN 0.406 nan 8.360 nan 0.000 0.566 201 R N 0.134 120.704 120.500 0.116 0.000 2.825 201 R HA 0.302 4.637 4.340 -0.008 0.000 0.274 201 R C -1.798 174.598 176.300 0.161 0.000 1.026 201 R CA -0.467 55.699 56.100 0.110 0.000 0.867 201 R CB 0.052 30.395 30.300 0.070 0.000 1.268 201 R HN -0.021 nan 8.270 nan 0.000 0.491 202 I N 2.122 122.752 120.570 0.100 0.000 2.499 202 I HA 0.409 4.574 4.170 -0.008 0.000 0.288 202 I C -0.629 175.522 176.117 0.057 0.000 1.048 202 I CA -1.266 60.053 61.300 0.031 0.000 1.062 202 I CB 2.379 40.281 38.000 -0.164 0.000 1.238 202 I HN 0.305 nan 8.210 nan 0.000 0.426 203 V N 6.917 126.857 119.914 0.043 0.000 2.409 203 V HA 0.518 4.633 4.120 -0.008 0.000 0.291 203 V C -0.086 176.027 176.094 0.032 0.000 1.020 203 V CA -0.498 61.823 62.300 0.035 0.000 0.848 203 V CB 1.818 33.664 31.823 0.038 0.000 0.990 203 V HN 0.475 nan 8.190 nan 0.000 0.430 204 L N 4.576 125.817 121.223 0.030 0.000 2.333 204 L HA 0.816 5.152 4.340 -0.008 0.000 0.269 204 L C -0.127 176.829 176.870 0.144 0.000 1.010 204 L CA -0.665 54.217 54.840 0.071 0.000 0.818 204 L CB 2.029 44.127 42.059 0.065 0.000 1.306 204 L HN 0.796 nan 8.230 nan 0.000 0.430 205 E N 0.855 121.175 120.200 0.200 0.000 2.343 205 E HA 0.444 4.789 4.350 -0.008 0.000 0.270 205 E C -0.962 175.735 176.600 0.162 0.000 0.895 205 E CA -1.169 55.351 56.400 0.200 0.000 0.767 205 E CB 2.172 31.926 29.700 0.090 0.000 1.248 205 E HN 0.459 nan 8.360 nan 0.000 0.440 206 R N 1.351 121.872 120.500 0.034 0.000 2.619 206 R HA -0.098 4.238 4.340 -0.008 0.000 0.268 206 R C -0.581 175.613 176.300 -0.177 0.000 0.990 206 R CA 0.221 56.159 56.100 -0.270 0.000 1.092 206 R CB 0.244 30.457 30.300 -0.145 0.000 0.935 206 R HN 0.586 nan 8.270 nan 0.000 0.415 207 N N 5.076 123.623 118.700 -0.255 0.000 2.527 207 N HA 0.217 4.952 4.740 -0.008 0.000 0.236 207 N C -2.163 173.313 175.510 -0.056 0.000 0.999 207 N CA -2.376 50.605 53.050 -0.116 0.000 0.935 207 N CB 1.615 40.030 38.487 -0.119 0.000 1.132 207 N HN 0.352 nan 8.380 nan 0.000 0.511 208 P HA -0.038 nan 4.420 nan 0.000 0.229 208 P C 0.571 177.887 177.300 0.028 0.000 1.160 208 P CA 0.879 63.978 63.100 -0.003 0.000 0.777 208 P CB 0.394 32.094 31.700 0.000 0.000 0.814 209 Q N -1.777 118.056 119.800 0.056 0.000 2.451 209 Q HA -0.034 4.301 4.340 -0.008 0.000 0.206 209 Q C 0.469 176.536 176.000 0.111 0.000 0.947 209 Q CA 0.030 55.883 55.803 0.082 0.000 0.937 209 Q CB -0.614 28.188 28.738 0.105 0.000 1.025 209 Q HN 0.335 nan 8.270 nan 0.000 0.511 210 Y N 2.390 122.651 120.300 -0.064 0.000 2.702 210 Y HA -0.179 4.367 4.550 -0.008 0.000 0.336 210 Y C 1.366 177.217 175.900 -0.081 0.000 1.235 210 Y CA -0.639 57.396 58.100 -0.108 0.000 1.492 210 Y CB 0.339 38.658 38.460 -0.235 0.000 1.308 210 Y HN 0.238 nan 8.280 nan 0.000 0.589 211 W N 3.939 124.943 121.300 -0.493 0.000 2.350 211 W HA -0.167 4.489 4.660 -0.007 0.000 0.289 211 W C 0.179 176.379 176.519 -0.530 0.000 1.215 211 W CA 1.296 58.377 57.345 -0.439 0.000 1.236 211 W CB -0.335 28.923 29.460 -0.337 0.000 1.130 211 W HN 0.515 nan 8.180 nan 0.000 0.541 212 D N 0.859 120.124 120.400 -1.891 0.000 2.491 212 D HA -0.020 4.615 4.640 -0.008 0.000 0.228 212 D C 1.379 177.339 176.300 -0.566 0.000 1.183 212 D CA -0.008 53.216 54.000 -1.293 0.000 0.827 212 D CB -0.673 38.983 40.800 -1.908 0.000 0.989 212 D HN 0.066 nan 8.370 nan 0.000 0.494 213 N N 0.301 118.796 118.700 -0.343 0.000 2.272 213 N HA -0.158 4.577 4.740 -0.008 0.000 0.185 213 N C 1.653 177.113 175.510 -0.082 0.000 1.014 213 N CA 1.424 54.422 53.050 -0.085 0.000 0.870 213 N CB 0.055 38.517 38.487 -0.041 0.000 0.975 213 N HN 0.127 nan 8.380 nan 0.000 0.433 214 A N -0.117 122.647 122.820 -0.093 0.000 2.019 214 A HA -0.094 4.222 4.320 -0.008 0.000 0.219 214 A C 2.016 179.570 177.584 -0.050 0.000 1.164 214 A CA 1.348 53.352 52.037 -0.056 0.000 0.644 214 A CB -0.287 18.686 19.000 -0.045 0.000 0.805 214 A HN 0.342 nan 8.150 nan 0.000 0.449 215 K N -0.695 119.663 120.400 -0.071 0.000 2.393 215 K HA 0.087 4.402 4.320 -0.008 0.000 0.193 215 K C 0.016 176.612 176.600 -0.007 0.000 1.026 215 K CA 0.194 56.457 56.287 -0.039 0.000 1.064 215 K CB 0.244 32.709 32.500 -0.059 0.000 0.833 215 K HN 0.312 nan 8.250 nan 0.000 0.521 216 T N 0.280 114.827 114.554 -0.013 0.000 2.919 216 T HA 0.065 4.411 4.350 -0.008 0.000 0.302 216 T C 1.072 175.794 174.700 0.036 0.000 1.031 216 T CA -0.192 61.915 62.100 0.012 0.000 1.127 216 T CB 1.624 70.446 68.868 -0.077 0.000 0.952 216 T HN -0.192 nan 8.240 nan 0.000 0.540 217 V N 2.393 122.364 119.914 0.094 0.000 3.058 217 V HA 0.259 4.375 4.120 -0.008 0.000 0.233 217 V C 0.968 177.146 176.094 0.139 0.000 1.255 217 V CA 0.041 62.405 62.300 0.107 0.000 1.267 217 V CB 0.022 31.936 31.823 0.152 0.000 1.049 217 V HN 0.741 nan 8.190 nan 0.000 0.486 218 I N 2.728 123.418 120.570 0.200 0.000 2.618 218 I HA 0.009 4.174 4.170 -0.008 0.000 0.284 218 I C 1.124 177.382 176.117 0.235 0.000 1.146 218 I CA 0.283 61.705 61.300 0.202 0.000 1.425 218 I CB 0.444 38.557 38.000 0.188 0.000 1.383 218 I HN 0.322 nan 8.210 nan 0.000 0.562 219 N N 4.808 123.606 118.700 0.163 0.000 2.395 219 N HA -0.038 4.697 4.740 -0.008 0.000 0.175 219 N C 0.227 175.861 175.510 0.207 0.000 1.029 219 N CA 0.553 53.693 53.050 0.151 0.000 0.897 219 N CB 0.409 38.943 38.487 0.078 0.000 0.991 219 N HN 0.648 nan 8.380 nan 0.000 0.441 220 Q N 0.602 120.493 119.800 0.152 0.000 2.309 220 Q HA 0.435 4.770 4.340 -0.008 0.000 0.273 220 Q C -2.147 173.836 176.000 -0.028 0.000 1.040 220 Q CA -0.452 55.404 55.803 0.089 0.000 0.834 220 Q CB 2.526 31.298 28.738 0.057 0.000 1.345 220 Q HN -0.122 nan 8.270 nan 0.000 0.414 221 V N 2.781 122.620 119.914 -0.125 0.000 2.709 221 V HA 0.684 4.799 4.120 -0.008 0.000 0.308 221 V C -1.336 174.625 176.094 -0.221 0.000 1.062 221 V CA -0.096 62.050 62.300 -0.258 0.000 0.901 221 V CB 2.461 34.005 31.823 -0.464 0.000 1.003 221 V HN 0.923 nan 8.190 nan 0.000 0.425 222 T N 6.740 121.141 114.554 -0.255 0.000 2.779 222 T HA 0.567 4.912 4.350 -0.008 0.000 0.280 222 T C -1.267 173.244 174.700 -0.315 0.000 0.987 222 T CA 0.070 62.065 62.100 -0.176 0.000 0.966 222 T CB 0.769 69.583 68.868 -0.090 0.000 0.933 222 T HN 0.544 nan 8.240 nan 0.000 0.442 223 Y N 2.937 123.190 120.300 -0.079 0.000 2.331 223 Y HA 0.526 5.072 4.550 -0.007 0.000 0.338 223 Y C 0.244 176.111 175.900 -0.055 0.000 0.976 223 Y CA -0.913 57.141 58.100 -0.078 0.000 1.137 223 Y CB 0.779 39.173 38.460 -0.111 0.000 1.172 223 Y HN 0.435 nan 8.280 nan 0.000 0.478 224 L N 5.966 127.233 121.223 0.074 0.000 2.387 224 L HA 0.520 4.855 4.340 -0.008 0.000 0.266 224 L C -1.929 174.955 176.870 0.023 0.000 1.059 224 L CA -1.979 52.887 54.840 0.043 0.000 0.801 224 L CB 1.465 43.533 42.059 0.015 0.000 1.223 224 L HN 0.416 nan 8.230 nan 0.000 0.456 225 P HA 0.197 nan 4.420 nan 0.000 0.253 225 P C -0.694 176.566 177.300 -0.066 0.000 1.863 225 P CA -0.191 62.883 63.100 -0.042 0.000 1.145 225 P CB 0.131 31.828 31.700 -0.005 0.000 1.666 226 I N 1.514 122.044 120.570 -0.067 0.000 2.421 226 I HA 0.029 4.194 4.170 -0.008 0.000 0.291 226 I C 1.694 177.754 176.117 -0.094 0.000 1.089 226 I CA 0.131 61.398 61.300 -0.055 0.000 1.354 226 I CB 0.100 38.086 38.000 -0.024 0.000 1.413 226 I HN 0.078 nan 8.210 nan 0.000 0.513 227 S N 2.561 118.214 115.700 -0.077 0.000 2.558 227 S HA 0.033 4.498 4.470 -0.008 0.000 0.217 227 S C 0.889 175.462 174.600 -0.045 0.000 0.975 227 S CA -0.311 57.836 58.200 -0.089 0.000 0.912 227 S CB 0.054 63.207 63.200 -0.079 0.000 0.776 227 S HN 0.594 nan 8.310 nan 0.000 0.526 228 S N 1.229 116.914 115.700 -0.026 0.000 2.410 228 S HA 0.300 4.765 4.470 -0.008 0.000 0.304 228 S C 0.673 175.275 174.600 0.004 0.000 1.095 228 S CA -0.618 57.577 58.200 -0.008 0.000 1.089 228 S CB 0.843 64.040 63.200 -0.006 0.000 0.968 228 S HN 0.320 nan 8.310 nan 0.000 0.480 229 E N 3.510 123.718 120.200 0.014 0.000 2.114 229 E HA -0.148 4.197 4.350 -0.008 0.000 0.199 229 E C 1.822 178.430 176.600 0.014 0.000 1.008 229 E CA 1.469 57.883 56.400 0.024 0.000 0.810 229 E CB -0.271 29.442 29.700 0.021 0.000 0.739 229 E HN 0.530 nan 8.360 nan 0.000 0.456 230 V N 0.732 120.651 119.914 0.008 0.000 2.358 230 V HA -0.248 3.868 4.120 -0.008 0.000 0.246 230 V C 2.098 178.200 176.094 0.012 0.000 1.047 230 V CA 2.249 64.553 62.300 0.008 0.000 1.035 230 V CB -0.579 31.247 31.823 0.004 0.000 0.658 230 V HN 0.390 nan 8.190 nan 0.000 0.452 231 T N -0.923 113.638 114.554 0.011 0.000 2.867 231 T HA -0.174 4.172 4.350 -0.008 0.000 0.268 231 T C 1.688 176.403 174.700 0.026 0.000 1.057 231 T CA 1.360 63.469 62.100 0.015 0.000 1.136 231 T CB -0.314 68.560 68.868 0.009 0.000 0.874 231 T HN 0.465 nan 8.240 nan 0.000 0.466 232 D N 1.319 121.734 120.400 0.025 0.000 2.087 232 D HA -0.100 4.536 4.640 -0.008 0.000 0.192 232 D C 2.185 178.516 176.300 0.050 0.000 0.993 232 D CA 0.910 54.932 54.000 0.036 0.000 0.828 232 D CB -0.460 40.361 40.800 0.034 0.000 0.968 232 D HN 0.172 nan 8.370 nan 0.000 0.448 233 V N 1.157 121.085 119.914 0.023 0.000 2.332 233 V HA -0.244 3.871 4.120 -0.008 0.000 0.248 233 V C 2.221 178.368 176.094 0.088 0.000 1.055 233 V CA 1.783 64.095 62.300 0.020 0.000 1.038 233 V CB -0.636 31.179 31.823 -0.013 0.000 0.651 233 V HN 0.207 nan 8.190 nan 0.000 0.450 234 N N 0.157 118.892 118.700 0.058 0.000 2.084 234 N HA -0.129 4.606 4.740 -0.008 0.000 0.190 234 N C 1.997 177.546 175.510 0.065 0.000 1.030 234 N CA 1.358 54.441 53.050 0.054 0.000 0.849 234 N CB -0.385 38.119 38.487 0.029 0.000 1.012 234 N HN 0.409 nan 8.380 nan 0.000 0.423 235 R N -0.548 119.991 120.500 0.065 0.000 2.115 235 R HA -0.102 4.233 4.340 -0.008 0.000 0.230 235 R C 1.999 178.340 176.300 0.069 0.000 1.111 235 R CA 0.760 56.891 56.100 0.053 0.000 0.976 235 R CB -0.301 30.024 30.300 0.042 0.000 0.870 235 R HN 0.348 nan 8.270 nan 0.000 0.445 236 Y N 1.226 121.509 120.300 -0.027 0.000 2.145 236 Y HA -0.190 4.356 4.550 -0.006 0.000 0.286 236 Y C 2.036 177.914 175.900 -0.038 0.000 1.145 236 Y CA 1.503 59.576 58.100 -0.046 0.000 1.148 236 Y CB 0.056 38.471 38.460 -0.074 0.000 0.981 236 Y HN -0.145 nan 8.280 nan 0.000 0.507 237 R N -0.122 120.457 120.500 0.130 0.000 2.189 237 R HA -0.043 4.292 4.340 -0.008 0.000 0.218 237 R C 1.976 178.255 176.300 -0.034 0.000 1.074 237 R CA 1.092 57.212 56.100 0.033 0.000 0.991 237 R CB -0.379 29.985 30.300 0.105 0.000 0.883 237 R HN 0.359 nan 8.270 nan 0.000 0.457 238 S N -0.342 115.347 115.700 -0.019 0.000 2.555 238 S HA 0.065 4.530 4.470 -0.008 0.000 0.230 238 S C 1.386 175.966 174.600 -0.034 0.000 0.978 238 S CA 0.704 58.892 58.200 -0.019 0.000 0.934 238 S CB 0.385 63.584 63.200 -0.002 0.000 0.766 238 S HN 0.591 nan 8.310 nan 0.000 0.533 239 G N 1.637 110.388 108.800 -0.081 0.000 2.157 239 G HA2 -0.319 3.637 3.960 -0.008 0.000 0.248 239 G HA3 -0.319 3.637 3.960 -0.008 0.000 0.248 239 G C 0.570 175.464 174.900 -0.010 0.000 0.979 239 G CA 0.505 45.579 45.100 -0.045 0.000 0.650 239 G HN 0.569 nan 8.290 nan 0.000 0.529 240 E N -0.421 119.767 120.200 -0.020 0.000 2.385 240 E HA 0.377 4.723 4.350 -0.008 0.000 0.194 240 E C 0.892 177.496 176.600 0.006 0.000 1.013 240 E CA 0.261 56.663 56.400 0.003 0.000 0.866 240 E CB 0.085 29.788 29.700 0.005 0.000 0.832 240 E HN 0.575 nan 8.360 nan 0.000 0.500 241 I N 1.043 121.610 120.570 -0.005 0.000 2.466 241 I HA 0.157 4.322 4.170 -0.008 0.000 0.289 241 I C -0.050 176.065 176.117 -0.003 0.000 1.026 241 I CA -0.690 60.623 61.300 0.022 0.000 1.078 241 I CB 2.016 40.064 38.000 0.080 0.000 1.249 241 I HN -0.057 nan 8.210 nan 0.000 0.429 242 D N 5.842 126.236 120.400 -0.011 0.000 2.249 242 D HA 0.131 4.766 4.640 -0.008 0.000 0.205 242 D C 0.172 176.454 176.300 -0.030 0.000 0.962 242 D CA 1.380 55.328 54.000 -0.086 0.000 0.860 242 D CB 0.450 41.208 40.800 -0.071 0.000 0.955 242 D HN 0.379 nan 8.370 nan 0.000 0.505 243 M N 0.819 120.417 119.600 -0.005 0.000 2.149 243 M HA 0.145 4.621 4.480 -0.008 0.000 0.273 243 M C -0.182 176.084 176.300 -0.058 0.000 0.972 243 M CA -0.441 54.805 55.300 -0.091 0.000 0.984 243 M CB 2.408 34.911 32.600 -0.162 0.000 1.699 243 M HN -0.228 nan 8.290 nan 0.000 0.462 244 T N -0.741 113.740 114.554 -0.121 0.000 2.698 244 T HA 0.282 4.627 4.350 -0.008 0.000 0.295 244 T C -0.146 174.551 174.700 -0.006 0.000 1.007 244 T CA -0.173 61.893 62.100 -0.057 0.000 0.980 244 T CB 0.951 69.730 68.868 -0.148 0.000 1.036 244 T HN 0.459 nan 8.240 nan 0.000 0.526 245 Y N 1.974 122.229 120.300 -0.075 0.000 2.357 245 Y HA 0.212 4.757 4.550 -0.008 0.000 0.340 245 Y C 1.380 177.240 175.900 -0.067 0.000 1.260 245 Y CA -0.930 57.139 58.100 -0.051 0.000 1.425 245 Y CB 0.474 38.917 38.460 -0.028 0.000 1.326 245 Y HN 0.795 nan 8.280 nan 0.000 0.580 246 N N 2.442 120.650 118.700 -0.821 0.000 2.484 246 N HA 0.004 4.739 4.740 -0.008 0.000 0.245 246 N C -1.607 173.738 175.510 -0.275 0.000 1.184 246 N CA -0.029 52.738 53.050 -0.471 0.000 0.884 246 N CB -0.917 37.275 38.487 -0.493 0.000 1.182 246 N HN 0.380 nan 8.380 nan 0.000 0.493 247 N N 0.965 119.611 118.700 -0.090 0.000 2.443 247 N HA 0.230 4.965 4.740 -0.008 0.000 0.269 247 N C -0.669 174.838 175.510 -0.005 0.000 0.985 247 N CA -0.291 52.760 53.050 0.002 0.000 0.921 247 N CB 1.539 40.080 38.487 0.090 0.000 1.195 247 N HN 0.093 nan 8.380 nan 0.000 0.492 248 M N 2.546 122.118 119.600 -0.047 0.000 2.180 248 M HA 0.362 4.837 4.480 -0.008 0.000 0.350 248 M C -2.268 174.019 176.300 -0.022 0.000 1.125 248 M CA -2.297 53.002 55.300 -0.002 0.000 1.031 248 M CB 1.187 33.825 32.600 0.064 0.000 1.623 248 M HN 0.135 nan 8.290 nan 0.000 0.451 249 P HA 0.081 nan 4.420 nan 0.000 0.262 249 P C 0.958 178.262 177.300 0.007 0.000 1.199 249 P CA 0.187 63.287 63.100 0.000 0.000 0.763 249 P CB 0.504 32.212 31.700 0.013 0.000 0.790 250 I N 2.476 123.016 120.570 -0.050 0.000 2.113 250 I HA -0.331 3.835 4.170 -0.008 0.000 0.242 250 I C 2.290 178.424 176.117 0.028 0.000 1.064 250 I CA 1.714 62.983 61.300 -0.051 0.000 1.320 250 I CB -0.410 37.537 38.000 -0.089 0.000 1.028 250 I HN 0.388 nan 8.210 nan 0.000 0.406 251 E N 0.685 120.892 120.200 0.011 0.000 2.038 251 E HA -0.248 4.097 4.350 -0.008 0.000 0.195 251 E C 2.339 178.961 176.600 0.037 0.000 1.000 251 E CA 1.235 57.645 56.400 0.017 0.000 0.803 251 E CB -0.695 29.004 29.700 -0.001 0.000 0.750 251 E HN 0.514 nan 8.360 nan 0.000 0.448 252 L N 0.276 121.521 121.223 0.037 0.000 2.013 252 L HA -0.213 4.122 4.340 -0.008 0.000 0.212 252 L C 2.579 179.464 176.870 0.024 0.000 1.073 252 L CA 1.249 56.103 54.840 0.024 0.000 0.753 252 L CB -0.337 41.733 42.059 0.018 0.000 0.890 252 L HN 0.034 nan 8.230 nan 0.000 0.432 253 F N 0.778 120.686 119.950 -0.071 0.000 2.063 253 F HA -0.415 4.108 4.527 -0.008 0.000 0.298 253 F C 2.609 178.366 175.800 -0.071 0.000 1.105 253 F CA 2.365 60.316 58.000 -0.081 0.000 1.215 253 F CB -0.276 38.671 39.000 -0.089 0.000 0.972 253 F HN 0.131 nan 8.300 nan 0.000 0.483 254 Q N 0.278 120.105 119.800 0.045 0.000 2.096 254 Q HA -0.204 4.132 4.340 -0.008 0.000 0.204 254 Q C 2.124 178.061 176.000 -0.105 0.000 0.982 254 Q CA 1.790 57.579 55.803 -0.024 0.000 0.850 254 Q CB -0.241 28.523 28.738 0.043 0.000 0.901 254 Q HN 0.154 nan 8.270 nan 0.000 0.422 255 K N 0.068 120.417 120.400 -0.085 0.000 2.009 255 K HA -0.082 4.234 4.320 -0.008 0.000 0.210 255 K C 1.986 178.501 176.600 -0.141 0.000 1.049 255 K CA 1.145 57.379 56.287 -0.089 0.000 0.929 255 K CB -0.833 31.630 32.500 -0.061 0.000 0.714 255 K HN 0.221 nan 8.250 nan 0.000 0.440 256 L N 1.213 122.318 121.223 -0.197 0.000 2.081 256 L HA -0.201 4.134 4.340 -0.008 0.000 0.212 256 L C 2.384 179.075 176.870 -0.299 0.000 1.080 256 L CA 1.540 56.233 54.840 -0.245 0.000 0.754 256 L CB -0.444 41.435 42.059 -0.298 0.000 0.893 256 L HN 0.300 nan 8.230 nan 0.000 0.433 257 K N 0.323 120.486 120.400 -0.395 0.000 2.418 257 K HA -0.096 4.219 4.320 -0.008 0.000 0.195 257 K C 1.791 178.276 176.600 -0.191 0.000 1.035 257 K CA 0.691 56.773 56.287 -0.342 0.000 1.003 257 K CB 0.220 32.423 32.500 -0.494 0.000 0.793 257 K HN 0.251 nan 8.250 nan 0.000 0.494 258 K N 0.788 121.097 120.400 -0.152 0.000 2.098 258 K HA -0.023 4.292 4.320 -0.008 0.000 0.203 258 K C 1.779 178.330 176.600 -0.082 0.000 1.051 258 K CA 1.171 57.401 56.287 -0.095 0.000 0.957 258 K CB 0.179 32.635 32.500 -0.074 0.000 0.738 258 K HN 0.225 nan 8.250 nan 0.000 0.447 259 E N 0.454 120.601 120.200 -0.088 0.000 2.122 259 E HA 0.003 4.348 4.350 -0.008 0.000 0.190 259 E C 0.779 177.340 176.600 -0.064 0.000 0.977 259 E CA 0.740 57.101 56.400 -0.065 0.000 0.820 259 E CB 0.413 30.079 29.700 -0.057 0.000 0.770 259 E HN 0.304 nan 8.360 nan 0.000 0.462 260 I N -2.053 118.465 120.570 -0.087 0.000 2.926 260 I HA 0.275 4.441 4.170 -0.008 0.000 0.295 260 I C -2.406 173.647 176.117 -0.107 0.000 1.463 260 I CA -1.714 59.542 61.300 -0.074 0.000 0.892 260 I CB 1.208 39.183 38.000 -0.041 0.000 1.874 260 I HN -0.210 nan 8.210 nan 0.000 0.620 261 P HA -0.075 nan 4.420 nan 0.000 0.221 261 P C 0.751 177.994 177.300 -0.094 0.000 1.150 261 P CA 1.198 64.232 63.100 -0.110 0.000 0.800 261 P CB 0.226 31.873 31.700 -0.088 0.000 0.787 262 N N 0.449 119.103 118.700 -0.076 0.000 2.409 262 N HA -0.057 4.679 4.740 -0.008 0.000 0.179 262 N C 1.352 176.805 175.510 -0.095 0.000 1.032 262 N CA 0.811 53.819 53.050 -0.070 0.000 0.898 262 N CB -0.142 38.315 38.487 -0.051 0.000 0.971 262 N HN 0.441 nan 8.380 nan 0.000 0.441 263 E N 0.518 120.650 120.200 -0.113 0.000 2.478 263 E HA 0.082 4.427 4.350 -0.008 0.000 0.194 263 E C -0.055 176.426 176.600 -0.200 0.000 1.045 263 E CA -0.017 56.296 56.400 -0.146 0.000 0.868 263 E CB 0.585 30.236 29.700 -0.081 0.000 0.885 263 E HN -0.023 nan 8.360 nan 0.000 0.505 264 V N 3.565 123.367 119.914 -0.187 0.000 2.397 264 V HA 0.072 4.187 4.120 -0.008 0.000 0.262 264 V C 0.132 176.161 176.094 -0.108 0.000 1.047 264 V CA -0.007 62.180 62.300 -0.188 0.000 1.003 264 V CB 0.020 31.684 31.823 -0.264 0.000 1.037 264 V HN 0.135 nan 8.190 nan 0.000 0.480 265 R N 4.224 124.663 120.500 -0.103 0.000 2.343 265 R HA 0.619 4.955 4.340 -0.008 0.000 0.320 265 R C -1.056 175.252 176.300 0.014 0.000 0.956 265 R CA -0.603 55.479 56.100 -0.031 0.000 0.836 265 R CB 1.798 32.070 30.300 -0.047 0.000 1.151 265 R HN 0.412 nan 8.270 nan 0.000 0.450 266 V N 4.014 123.950 119.914 0.036 0.000 2.409 266 V HA 0.411 4.526 4.120 -0.008 0.000 0.290 266 V C -0.379 175.721 176.094 0.011 0.000 1.017 266 V CA -0.661 61.658 62.300 0.033 0.000 0.841 266 V CB 1.913 33.773 31.823 0.063 0.000 1.003 266 V HN 0.655 nan 8.190 nan 0.000 0.426 267 D N 4.727 125.121 120.400 -0.010 0.000 2.596 267 D HA 0.439 5.074 4.640 -0.008 0.000 0.234 267 D C -2.926 173.353 176.300 -0.036 0.000 1.181 267 D CA -1.397 52.581 54.000 -0.038 0.000 0.856 267 D CB 3.149 43.921 40.800 -0.047 0.000 1.498 267 D HN 0.177 nan 8.370 nan 0.000 0.446 268 P HA 0.039 nan 4.420 nan 0.000 0.267 268 P C -0.985 176.381 177.300 0.110 0.000 1.200 268 P CA 0.248 63.224 63.100 -0.207 0.000 0.772 268 P CB 0.264 31.472 31.700 -0.820 0.000 0.855 269 Y N 1.617 122.018 120.300 0.169 0.000 2.470 269 Y HA 0.320 4.865 4.550 -0.007 0.000 0.341 269 Y C -0.538 175.547 175.900 0.308 0.000 1.021 269 Y CA -1.270 56.956 58.100 0.211 0.000 1.025 269 Y CB 1.347 39.910 38.460 0.170 0.000 1.266 269 Y HN 0.140 nan 8.280 nan 0.000 0.448 270 L N 5.954 127.216 121.223 0.066 0.000 2.511 270 L HA 0.202 4.537 4.340 -0.008 0.000 0.239 270 L C -0.871 175.860 176.870 -0.232 0.000 1.400 270 L CA 0.309 55.107 54.840 -0.070 0.000 1.226 270 L CB -1.112 40.939 42.059 -0.014 0.000 1.475 270 L HN 0.539 nan 8.230 nan 0.000 0.428 271 c N -0.627 117.786 118.600 -0.311 0.000 2.797 271 c HA 0.574 5.139 4.570 -0.008 0.000 0.306 271 c C 0.407 174.459 174.090 -0.063 0.000 1.207 271 c CA -0.661 55.414 56.329 -0.423 0.000 1.507 271 c CB 2.170 43.875 42.510 -1.342 0.000 2.028 271 c HN 0.417 nan 8.230 nan 0.000 0.475 272 T N 1.572 116.235 114.554 0.182 0.000 2.807 272 T HA 0.408 4.753 4.350 -0.008 0.000 0.279 272 T C -1.179 173.802 174.700 0.468 0.000 0.993 272 T CA -0.155 62.158 62.100 0.355 0.000 0.970 272 T CB 0.741 69.796 68.868 0.311 0.000 0.950 272 T HN 0.546 nan 8.240 nan 0.000 0.441 273 Y N 4.876 125.277 120.300 0.168 0.000 2.327 273 Y HA 0.529 5.074 4.550 -0.008 0.000 0.336 273 Y C -0.692 175.139 175.900 -0.116 0.000 1.035 273 Y CA -0.704 57.318 58.100 -0.130 0.000 1.165 273 Y CB 0.374 38.242 38.460 -0.986 0.000 1.181 273 Y HN 0.702 nan 8.280 nan 0.000 0.494 274 Y N 2.714 122.821 120.300 -0.322 0.000 2.644 274 Y HA 0.630 5.175 4.550 -0.008 0.000 0.338 274 Y C -2.376 173.237 175.900 -0.478 0.000 1.119 274 Y CA -2.328 55.628 58.100 -0.239 0.000 1.060 274 Y CB 0.746 39.148 38.460 -0.096 0.000 1.294 274 Y HN 0.405 nan 8.280 nan 0.000 0.472 275 Y N 1.382 121.746 120.300 0.107 0.000 2.342 275 Y HA 0.320 4.865 4.550 -0.008 0.000 0.338 275 Y C 0.214 176.170 175.900 0.094 0.000 0.965 275 Y CA -0.865 57.259 58.100 0.041 0.000 1.159 275 Y CB 1.447 40.018 38.460 0.185 0.000 1.157 275 Y HN 0.721 nan 8.280 nan 0.000 0.486 276 E N 4.186 124.435 120.200 0.083 0.000 2.313 276 E HA 0.419 4.765 4.350 -0.008 0.000 0.276 276 E C -1.167 175.536 176.600 0.171 0.000 1.031 276 E CA -0.333 56.153 56.400 0.143 0.000 0.857 276 E CB 0.769 30.477 29.700 0.014 0.000 1.040 276 E HN 0.645 nan 8.360 nan 0.000 0.408 277 I N 3.764 124.378 120.570 0.073 0.000 2.441 277 I HA 0.124 4.289 4.170 -0.008 0.000 0.295 277 I C -0.004 176.055 176.117 -0.096 0.000 0.994 277 I CA -0.967 60.275 61.300 -0.096 0.000 1.144 277 I CB 1.553 39.455 38.000 -0.163 0.000 1.314 277 I HN 0.514 nan 8.210 nan 0.000 0.445 278 N N 5.817 124.296 118.700 -0.368 0.000 2.448 278 N HA 0.073 4.808 4.740 -0.008 0.000 0.250 278 N C 0.523 175.922 175.510 -0.186 0.000 1.136 278 N CA 0.386 53.161 53.050 -0.460 0.000 0.953 278 N CB 0.129 37.894 38.487 -1.204 0.000 1.251 278 N HN 0.515 nan 8.380 nan 0.000 0.502 279 N N 1.647 120.328 118.700 -0.030 0.000 2.519 279 N HA -0.101 4.634 4.740 -0.008 0.000 0.186 279 N C 0.131 175.650 175.510 0.015 0.000 1.062 279 N CA 0.692 53.762 53.050 0.034 0.000 0.910 279 N CB 0.386 38.939 38.487 0.109 0.000 0.958 279 N HN 0.604 nan 8.380 nan 0.000 0.445 280 Q N 0.244 120.020 119.800 -0.040 0.000 2.247 280 Q HA 0.151 4.487 4.340 -0.008 0.000 0.211 280 Q C -0.105 175.849 176.000 -0.078 0.000 0.861 280 Q CA 0.170 55.940 55.803 -0.054 0.000 0.949 280 Q CB 0.672 29.368 28.738 -0.070 0.000 1.115 280 Q HN 0.113 nan 8.270 nan 0.000 0.507 281 K N 0.903 121.257 120.400 -0.076 0.000 2.316 281 K HA 0.522 4.837 4.320 -0.008 0.000 0.267 281 K C -0.764 175.842 176.600 0.009 0.000 1.025 281 K CA -0.256 56.003 56.287 -0.047 0.000 0.896 281 K CB 1.014 33.459 32.500 -0.092 0.000 1.124 281 K HN -0.003 nan 8.250 nan 0.000 0.451 282 A N 5.093 127.885 122.820 -0.047 0.000 2.498 282 A HA 0.232 4.548 4.320 -0.008 0.000 0.239 282 A C -1.743 175.730 177.584 -0.185 0.000 1.068 282 A CA -0.905 51.069 52.037 -0.104 0.000 0.766 282 A CB -0.039 18.918 19.000 -0.072 0.000 1.003 282 A HN 0.779 nan 8.150 nan 0.000 0.497 283 P HA 0.176 nan 4.420 nan 0.000 0.263 283 P C 0.062 177.029 177.300 -0.556 0.000 1.448 283 P CA 0.098 62.971 63.100 -0.377 0.000 0.983 283 P CB 0.008 31.567 31.700 -0.235 0.000 1.481 284 F N 1.826 121.696 119.950 -0.134 0.000 2.699 284 F HA -0.039 4.483 4.527 -0.008 0.000 0.298 284 F C 1.897 177.629 175.800 -0.114 0.000 1.154 284 F CA 0.593 58.491 58.000 -0.170 0.000 1.457 284 F CB -1.019 37.841 39.000 -0.233 0.000 1.106 284 F HN 0.065 nan 8.300 nan 0.000 0.585 285 N N -0.665 118.029 118.700 -0.010 0.000 2.467 285 N HA -0.093 4.642 4.740 -0.008 0.000 0.184 285 N C 0.005 175.507 175.510 -0.014 0.000 1.106 285 N CA 0.348 53.397 53.050 -0.002 0.000 0.892 285 N CB -0.457 38.020 38.487 -0.018 0.000 0.969 285 N HN 0.151 nan 8.380 nan 0.000 0.454 286 D N 0.711 121.088 120.400 -0.039 0.000 2.280 286 D HA 0.030 4.665 4.640 -0.008 0.000 0.243 286 D C 1.036 177.326 176.300 -0.015 0.000 1.129 286 D CA -0.499 53.484 54.000 -0.027 0.000 0.848 286 D CB 2.087 42.867 40.800 -0.035 0.000 1.107 286 D HN -0.161 nan 8.370 nan 0.000 0.471 287 V N 5.517 125.430 119.914 -0.001 0.000 2.469 287 V HA -0.265 3.850 4.120 -0.008 0.000 0.251 287 V C 2.087 178.176 176.094 -0.009 0.000 1.064 287 V CA 1.911 64.213 62.300 0.003 0.000 1.066 287 V CB -0.226 31.608 31.823 0.018 0.000 0.667 287 V HN 0.527 nan 8.190 nan 0.000 0.461 288 R N -0.474 120.023 120.500 -0.006 0.000 2.096 288 R HA -0.099 4.236 4.340 -0.008 0.000 0.235 288 R C 2.106 178.392 176.300 -0.024 0.000 1.127 288 R CA 1.749 57.846 56.100 -0.006 0.000 0.968 288 R CB -0.729 29.575 30.300 0.007 0.000 0.861 288 R HN 0.518 nan 8.270 nan 0.000 0.440 289 V N 0.767 120.657 119.914 -0.039 0.000 2.379 289 V HA -0.181 3.934 4.120 -0.008 0.000 0.245 289 V C 2.144 178.183 176.094 -0.092 0.000 1.044 289 V CA 1.617 63.863 62.300 -0.090 0.000 1.036 289 V CB -0.445 31.278 31.823 -0.167 0.000 0.664 289 V HN 0.276 nan 8.190 nan 0.000 0.453 290 R N 0.095 120.569 120.500 -0.044 0.000 2.105 290 R HA -0.154 4.181 4.340 -0.008 0.000 0.239 290 R C 2.305 178.551 176.300 -0.090 0.000 1.135 290 R CA 1.922 57.992 56.100 -0.051 0.000 0.967 290 R CB -0.835 29.448 30.300 -0.028 0.000 0.861 290 R HN 0.510 nan 8.270 nan 0.000 0.442 291 T N 0.982 115.485 114.554 -0.085 0.000 2.812 291 T HA -0.056 4.289 4.350 -0.008 0.000 0.264 291 T C 2.026 176.651 174.700 -0.125 0.000 1.042 291 T CA 1.194 63.221 62.100 -0.122 0.000 1.140 291 T CB -0.189 68.629 68.868 -0.084 0.000 0.870 291 T HN 0.368 nan 8.240 nan 0.000 0.445 292 A N 1.707 124.474 122.820 -0.088 0.000 1.892 292 A HA -0.064 4.252 4.320 -0.008 0.000 0.218 292 A C 2.301 179.829 177.584 -0.093 0.000 1.188 292 A CA 1.399 53.392 52.037 -0.073 0.000 0.631 292 A CB -0.969 17.986 19.000 -0.075 0.000 0.822 292 A HN 0.482 nan 8.150 nan 0.000 0.447 293 L N -0.930 120.186 121.223 -0.178 0.000 2.046 293 L HA -0.195 4.140 4.340 -0.008 0.000 0.208 293 L C 2.647 179.606 176.870 0.147 0.000 1.077 293 L CA 1.911 56.623 54.840 -0.213 0.000 0.747 293 L CB -0.525 41.239 42.059 -0.491 0.000 0.896 293 L HN 0.465 nan 8.230 nan 0.000 0.432 294 K N 0.165 120.566 120.400 0.001 0.000 2.063 294 K HA -0.208 4.107 4.320 -0.008 0.000 0.208 294 K C 2.086 178.600 176.600 -0.143 0.000 1.048 294 K CA 1.362 57.605 56.287 -0.075 0.000 0.928 294 K CB 0.065 32.374 32.500 -0.318 0.000 0.713 294 K HN 0.072 nan 8.250 nan 0.000 0.442 295 L N 0.315 121.440 121.223 -0.163 0.000 2.095 295 L HA 0.025 4.360 4.340 -0.008 0.000 0.204 295 L C 2.287 179.240 176.870 0.137 0.000 1.080 295 L CA 1.748 56.533 54.840 -0.092 0.000 0.759 295 L CB -0.945 41.110 42.059 -0.007 0.000 0.914 295 L HN 0.191 nan 8.230 nan 0.000 0.439 296 A N -1.066 121.875 122.820 0.202 0.000 2.119 296 A HA 0.017 4.333 4.320 -0.008 0.000 0.216 296 A C 1.079 178.869 177.584 0.342 0.000 1.152 296 A CA -0.072 52.134 52.037 0.281 0.000 0.708 296 A CB -0.521 18.650 19.000 0.284 0.000 0.805 296 A HN 0.198 nan 8.150 nan 0.000 0.460 297 L N 0.993 122.445 121.223 0.382 0.000 2.499 297 L HA 0.180 4.515 4.340 -0.008 0.000 0.273 297 L C -0.330 176.612 176.870 0.118 0.000 1.195 297 L CA 0.019 54.922 54.840 0.106 0.000 0.882 297 L CB 0.310 42.412 42.059 0.072 0.000 1.133 297 L HN 0.177 nan 8.230 nan 0.000 0.483 298 D N 4.394 124.829 120.400 0.058 0.000 2.456 298 D HA 0.173 4.809 4.640 -0.008 0.000 0.219 298 D C 1.030 177.373 176.300 0.072 0.000 1.126 298 D CA -0.205 53.845 54.000 0.083 0.000 0.890 298 D CB 0.573 41.406 40.800 0.055 0.000 1.025 298 D HN 0.590 nan 8.370 nan 0.000 0.511 299 R N 2.135 122.711 120.500 0.128 0.000 2.120 299 R HA -0.106 4.229 4.340 -0.008 0.000 0.234 299 R C 1.267 177.616 176.300 0.083 0.000 1.123 299 R CA 1.138 57.321 56.100 0.137 0.000 0.975 299 R CB 0.076 30.517 30.300 0.236 0.000 0.866 299 R HN 0.399 nan 8.270 nan 0.000 0.446 300 D N 0.517 120.954 120.400 0.061 0.000 2.126 300 D HA -0.201 4.434 4.640 -0.008 0.000 0.190 300 D C 1.622 177.924 176.300 0.002 0.000 1.001 300 D CA 1.516 55.531 54.000 0.025 0.000 0.841 300 D CB -0.007 40.802 40.800 0.015 0.000 0.949 300 D HN 0.136 nan 8.370 nan 0.000 0.446 301 I N 0.183 120.753 120.570 0.001 0.000 2.179 301 I HA -0.240 3.925 4.170 -0.008 0.000 0.242 301 I C 1.985 178.080 176.117 -0.036 0.000 1.088 301 I CA 0.432 61.722 61.300 -0.017 0.000 1.357 301 I CB -0.114 37.876 38.000 -0.017 0.000 1.051 301 I HN 0.140 nan 8.210 nan 0.000 0.409 302 I N 0.072 120.624 120.570 -0.030 0.000 2.127 302 I HA -0.255 3.911 4.170 -0.008 0.000 0.241 302 I C 2.558 178.615 176.117 -0.100 0.000 1.075 302 I CA 1.689 62.958 61.300 -0.051 0.000 1.334 302 I CB -1.058 36.941 38.000 -0.002 0.000 1.040 302 I HN 0.063 nan 8.210 nan 0.000 0.405 303 V N 0.828 120.690 119.914 -0.088 0.000 2.649 303 V HA -0.105 4.010 4.120 -0.008 0.000 0.248 303 V C 1.891 177.901 176.094 -0.141 0.000 1.054 303 V CA 1.362 63.558 62.300 -0.173 0.000 1.073 303 V CB -0.401 31.362 31.823 -0.099 0.000 0.699 303 V HN 0.459 nan 8.190 nan 0.000 0.463 304 N N -0.990 117.663 118.700 -0.078 0.000 2.282 304 N HA 0.056 4.791 4.740 -0.008 0.000 0.185 304 N C 1.388 176.867 175.510 -0.053 0.000 1.099 304 N CA 0.344 53.359 53.050 -0.058 0.000 0.878 304 N CB 0.691 39.160 38.487 -0.029 0.000 0.993 304 N HN 0.326 nan 8.380 nan 0.000 0.481 305 K N -0.371 119.994 120.400 -0.058 0.000 2.493 305 K HA 0.213 4.528 4.320 -0.008 0.000 0.201 305 K C 1.691 178.253 176.600 -0.063 0.000 1.355 305 K CA 0.115 56.373 56.287 -0.048 0.000 0.953 305 K CB 0.726 33.205 32.500 -0.036 0.000 1.316 305 K HN -0.177 nan 8.250 nan 0.000 0.522 306 V N 0.908 120.773 119.914 -0.082 0.000 2.426 306 V HA -0.037 4.078 4.120 -0.008 0.000 0.242 306 V C 2.034 178.054 176.094 -0.123 0.000 1.036 306 V CA 1.538 63.783 62.300 -0.092 0.000 1.044 306 V CB -0.018 31.748 31.823 -0.094 0.000 0.688 306 V HN 0.134 nan 8.190 nan 0.000 0.462 307 K N 0.324 120.621 120.400 -0.171 0.000 2.078 307 K HA 0.031 4.346 4.320 -0.008 0.000 0.203 307 K C 1.012 177.478 176.600 -0.223 0.000 1.043 307 K CA 0.946 57.088 56.287 -0.243 0.000 0.960 307 K CB -0.014 32.262 32.500 -0.372 0.000 0.761 307 K HN 0.361 nan 8.250 nan 0.000 0.448 308 N N 1.007 119.594 118.700 -0.187 0.000 2.705 308 N HA -0.198 4.537 4.740 -0.008 0.000 0.255 308 N C -0.858 174.557 175.510 -0.158 0.000 1.008 308 N CA 0.931 53.904 53.050 -0.129 0.000 0.742 308 N CB -0.992 37.463 38.487 -0.054 0.000 0.906 308 N HN 0.547 nan 8.380 nan 0.000 0.541 309 Q N -1.187 118.441 119.800 -0.288 0.000 2.140 309 Q HA 0.324 4.660 4.340 -0.008 0.000 0.227 309 Q C 1.287 177.149 176.000 -0.229 0.000 0.798 309 Q CA 0.304 55.847 55.803 -0.434 0.000 0.987 309 Q CB 0.681 28.923 28.738 -0.827 0.000 1.161 309 Q HN 0.511 nan 8.270 nan 0.000 0.480 310 G N 1.015 109.726 108.800 -0.149 0.000 2.179 310 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.220 310 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.220 310 G C -0.265 174.584 174.900 -0.085 0.000 0.990 310 G CA -0.298 44.758 45.100 -0.074 0.000 0.646 310 G HN 0.276 nan 8.290 nan 0.000 0.517 311 D N 0.718 121.002 120.400 -0.193 0.000 2.449 311 D HA 0.288 4.923 4.640 -0.008 0.000 0.236 311 D C 1.022 177.314 176.300 -0.013 0.000 1.149 311 D CA 0.502 54.400 54.000 -0.170 0.000 0.878 311 D CB 0.846 41.237 40.800 -0.681 0.000 1.198 311 D HN 0.372 nan 8.370 nan 0.000 0.446 312 L N 3.165 124.493 121.223 0.176 0.000 2.289 312 L HA 0.307 4.642 4.340 -0.008 0.000 0.285 312 L C -2.196 174.807 176.870 0.221 0.000 1.049 312 L CA -2.092 52.901 54.840 0.255 0.000 0.804 312 L CB 1.071 43.374 42.059 0.406 0.000 1.195 312 L HN 0.052 nan 8.230 nan 0.000 0.428 313 P HA 0.058 nan 4.420 nan 0.000 0.264 313 P C -0.675 176.675 177.300 0.083 0.000 1.193 313 P CA 0.042 63.286 63.100 0.239 0.000 0.763 313 P CB 0.821 32.742 31.700 0.369 0.000 0.810 314 A N 3.452 126.145 122.820 -0.211 0.000 2.294 314 A HA 0.603 4.919 4.320 -0.008 0.000 0.330 314 A C -0.338 177.040 177.584 -0.344 0.000 1.133 314 A CA -0.464 51.098 52.037 -0.792 0.000 0.836 314 A CB 0.465 18.779 19.000 -1.144 0.000 1.190 314 A HN 0.656 nan 8.150 nan 0.000 0.492 315 Y N -0.570 119.505 120.300 -0.376 0.000 2.717 315 Y HA 0.497 5.042 4.550 -0.008 0.000 0.250 315 Y C 0.203 176.047 175.900 -0.095 0.000 1.149 315 Y CA -0.144 57.704 58.100 -0.421 0.000 1.211 315 Y CB -0.451 37.238 38.460 -1.285 0.000 1.289 315 Y HN 0.664 nan 8.280 nan 0.000 0.552 316 S N -1.923 113.635 115.700 -0.237 0.000 2.688 316 S HA 0.320 4.785 4.470 -0.008 0.000 0.275 316 S C -0.470 174.118 174.600 -0.020 0.000 1.175 316 S CA -0.568 57.585 58.200 -0.078 0.000 0.818 316 S CB 1.379 64.482 63.200 -0.162 0.000 1.157 316 S HN 0.062 nan 8.310 nan 0.000 0.482 317 Y N 1.858 122.030 120.300 -0.214 0.000 2.222 317 Y HA 0.320 4.865 4.550 -0.008 0.000 0.290 317 Y C 1.139 176.783 175.900 -0.427 0.000 1.123 317 Y CA 1.102 59.034 58.100 -0.281 0.000 1.120 317 Y CB -0.879 37.405 38.460 -0.295 0.000 1.060 317 Y HN 0.729 nan 8.280 nan 0.000 0.508 318 T N 5.174 119.355 114.554 -0.622 0.000 2.928 318 T HA 0.140 4.486 4.350 -0.008 0.000 0.305 318 T C -2.586 171.543 174.700 -0.952 0.000 1.035 318 T CA -0.798 60.644 62.100 -1.097 0.000 1.145 318 T CB 0.746 69.201 68.868 -0.687 0.000 0.963 318 T HN 0.086 nan 8.240 nan 0.000 0.545 319 P HA 0.194 nan 4.420 nan 0.000 0.276 319 P C -1.841 174.765 177.300 -1.157 0.000 1.230 319 P CA -1.712 60.560 63.100 -1.379 0.000 0.776 319 P CB 0.303 31.120 31.700 -1.471 0.000 0.888 320 P HA -0.128 nan 4.420 nan 0.000 0.225 320 P C 0.600 177.708 177.300 -0.320 0.000 1.148 320 P CA 1.438 64.227 63.100 -0.518 0.000 0.779 320 P CB -0.437 31.087 31.700 -0.294 0.000 0.780 321 Y N -2.425 117.707 120.300 -0.281 0.000 2.461 321 Y HA 0.352 4.897 4.550 -0.008 0.000 0.277 321 Y C 0.539 176.357 175.900 -0.137 0.000 1.182 321 Y CA -0.859 57.148 58.100 -0.154 0.000 1.276 321 Y CB -1.795 36.597 38.460 -0.113 0.000 1.087 321 Y HN -0.323 nan 8.280 nan 0.000 0.519 322 T N 2.104 116.439 114.554 -0.365 0.000 2.946 322 T HA -0.093 4.252 4.350 -0.008 0.000 0.311 322 T C -0.258 174.395 174.700 -0.079 0.000 1.063 322 T CA 0.006 61.960 62.100 -0.244 0.000 1.139 322 T CB 0.243 68.892 68.868 -0.364 0.000 0.994 322 T HN 0.395 nan 8.240 nan 0.000 0.547 323 D N 1.033 121.438 120.400 0.009 0.000 2.417 323 D HA 0.365 5.000 4.640 -0.008 0.000 0.250 323 D C 1.263 177.592 176.300 0.047 0.000 1.166 323 D CA 1.301 55.359 54.000 0.097 0.000 0.881 323 D CB -0.149 40.788 40.800 0.228 0.000 1.164 323 D HN 0.763 nan 8.370 nan 0.000 0.467 324 G N 2.389 111.229 108.800 0.066 0.000 2.157 324 G HA2 -0.114 3.842 3.960 -0.008 0.000 0.248 324 G HA3 -0.114 3.842 3.960 -0.008 0.000 0.248 324 G C 0.271 175.219 174.900 0.079 0.000 0.979 324 G CA 0.065 45.215 45.100 0.083 0.000 0.650 324 G HN 0.875 nan 8.290 nan 0.000 0.529 325 A N -0.072 122.749 122.820 0.001 0.000 2.301 325 A HA 0.790 5.105 4.320 -0.008 0.000 0.312 325 A C 0.323 177.908 177.584 0.001 0.000 1.182 325 A CA -0.086 51.934 52.037 -0.028 0.000 0.826 325 A CB 0.854 19.761 19.000 -0.154 0.000 1.134 325 A HN 0.330 nan 8.150 nan 0.000 0.501 326 K N 3.279 123.689 120.400 0.017 0.000 2.752 326 K HA 0.382 4.697 4.320 -0.008 0.000 0.199 326 K C -1.123 175.486 176.600 0.015 0.000 1.069 326 K CA -0.116 56.180 56.287 0.016 0.000 1.033 326 K CB 0.542 33.055 32.500 0.023 0.000 1.229 326 K HN 0.737 nan 8.250 nan 0.000 0.572 327 L N 1.947 123.177 121.223 0.011 0.000 2.421 327 L HA 0.447 4.783 4.340 -0.008 0.000 0.263 327 L C 0.264 177.154 176.870 0.033 0.000 1.122 327 L CA -0.894 53.967 54.840 0.035 0.000 0.804 327 L CB 1.396 43.485 42.059 0.050 0.000 1.150 327 L HN 0.169 nan 8.230 nan 0.000 0.457 328 V N 1.059 120.984 119.914 0.018 0.000 2.513 328 V HA 0.310 4.426 4.120 -0.008 0.000 0.299 328 V C -0.013 175.986 176.094 -0.157 0.000 1.035 328 V CA -0.612 61.656 62.300 -0.054 0.000 0.889 328 V CB 1.688 33.485 31.823 -0.043 0.000 0.988 328 V HN 0.783 nan 8.190 nan 0.000 0.440 329 E N 7.338 127.315 120.200 -0.372 0.000 2.351 329 E HA 0.244 4.590 4.350 -0.008 0.000 0.266 329 E C -2.265 174.061 176.600 -0.458 0.000 1.031 329 E CA -1.301 54.654 56.400 -0.742 0.000 0.911 329 E CB 0.736 30.031 29.700 -0.675 0.000 0.986 329 E HN 0.680 nan 8.360 nan 0.000 0.446 330 P HA -0.003 nan 4.420 nan 0.000 0.272 330 P C 0.498 177.501 177.300 -0.494 0.000 1.230 330 P CA -0.220 62.638 63.100 -0.405 0.000 0.788 330 P CB 0.823 32.263 31.700 -0.433 0.000 0.949 331 E N 1.358 121.366 120.200 -0.319 0.000 2.097 331 E HA -0.166 4.179 4.350 -0.008 0.000 0.196 331 E C 1.789 177.953 176.600 -0.726 0.000 1.000 331 E CA 1.468 57.680 56.400 -0.315 0.000 0.804 331 E CB -0.577 29.072 29.700 -0.085 0.000 0.740 331 E HN 0.687 nan 8.360 nan 0.000 0.454 332 W N -0.561 120.193 121.300 -0.910 0.000 2.392 332 W HA -0.161 4.494 4.660 -0.008 0.000 0.279 332 W C 1.706 177.846 176.519 -0.631 0.000 1.225 332 W CA 0.307 56.800 57.345 -1.421 0.000 1.233 332 W CB -1.191 27.756 29.460 -0.856 0.000 1.122 332 W HN -0.030 nan 8.180 nan 0.000 0.561 333 F N 2.879 122.192 119.950 -1.062 0.000 2.325 333 F HA -0.029 4.493 4.527 -0.008 0.000 0.299 333 F C 2.054 177.648 175.800 -0.343 0.000 1.090 333 F CA 1.510 59.009 58.000 -0.835 0.000 1.392 333 F CB -0.219 38.135 39.000 -1.077 0.000 1.053 333 F HN -0.308 nan 8.300 nan 0.000 0.521 334 K N -0.612 119.631 120.400 -0.263 0.000 2.305 334 K HA -0.058 4.257 4.320 -0.008 0.000 0.199 334 K C 0.192 176.837 176.600 0.075 0.000 1.047 334 K CA 0.156 56.371 56.287 -0.120 0.000 0.976 334 K CB -0.447 32.029 32.500 -0.041 0.000 0.765 334 K HN 0.058 nan 8.250 nan 0.000 0.474 335 W N 1.875 123.194 121.300 0.031 0.000 2.042 335 W HA 0.058 4.713 4.660 -0.008 0.000 0.358 335 W C 1.064 177.600 176.519 0.029 0.000 1.325 335 W CA -1.145 56.233 57.345 0.055 0.000 1.311 335 W CB -0.542 28.991 29.460 0.121 0.000 1.210 335 W HN -0.053 nan 8.180 nan 0.000 0.620 336 S N 0.283 116.147 115.700 0.272 0.000 2.614 336 S HA 0.031 4.496 4.470 -0.008 0.000 0.265 336 S C 0.881 175.593 174.600 0.187 0.000 1.303 336 S CA -0.421 57.873 58.200 0.156 0.000 1.000 336 S CB 1.191 64.445 63.200 0.090 0.000 0.935 336 S HN 0.407 nan 8.310 nan 0.000 0.551 337 Q N 0.481 120.361 119.800 0.134 0.000 2.112 337 Q HA -0.180 4.155 4.340 -0.008 0.000 0.206 337 Q C 2.216 178.297 176.000 0.135 0.000 0.987 337 Q CA 2.040 57.927 55.803 0.141 0.000 0.858 337 Q CB -0.598 28.199 28.738 0.099 0.000 0.905 337 Q HN 0.857 nan 8.270 nan 0.000 0.420 338 Q N -0.343 119.514 119.800 0.096 0.000 2.061 338 Q HA -0.212 4.123 4.340 -0.008 0.000 0.204 338 Q C 2.029 178.066 176.000 0.061 0.000 0.984 338 Q CA 1.803 57.647 55.803 0.068 0.000 0.846 338 Q CB -0.122 28.640 28.738 0.040 0.000 0.902 338 Q HN 0.328 nan 8.270 nan 0.000 0.421 339 K N 0.189 120.622 120.400 0.055 0.000 2.057 339 K HA -0.136 4.179 4.320 -0.008 0.000 0.207 339 K C 2.062 178.713 176.600 0.084 0.000 1.049 339 K CA 0.945 57.223 56.287 -0.016 0.000 0.931 339 K CB 0.076 32.499 32.500 -0.129 0.000 0.714 339 K HN 0.069 nan 8.250 nan 0.000 0.440 340 R N 0.396 121.059 120.500 0.271 0.000 2.081 340 R HA -0.092 4.243 4.340 -0.008 0.000 0.235 340 R C 1.953 178.379 176.300 0.211 0.000 1.131 340 R CA 1.536 57.857 56.100 0.368 0.000 0.960 340 R CB -0.465 30.065 30.300 0.384 0.000 0.856 340 R HN 0.308 nan 8.270 nan 0.000 0.436 341 N N 0.874 119.666 118.700 0.154 0.000 2.188 341 N HA -0.128 4.607 4.740 -0.008 0.000 0.184 341 N C 1.567 177.126 175.510 0.082 0.000 1.018 341 N CA 1.134 54.255 53.050 0.118 0.000 0.858 341 N CB -0.145 38.404 38.487 0.104 0.000 0.989 341 N HN 0.389 nan 8.380 nan 0.000 0.426 342 E N 0.754 120.990 120.200 0.059 0.000 2.072 342 E HA -0.112 4.233 4.350 -0.008 0.000 0.191 342 E C 1.542 178.160 176.600 0.029 0.000 0.985 342 E CA 0.698 57.115 56.400 0.028 0.000 0.801 342 E CB 0.038 29.737 29.700 -0.001 0.000 0.750 342 E HN 0.341 nan 8.360 nan 0.000 0.452 343 E N 0.490 120.715 120.200 0.042 0.000 2.106 343 E HA -0.140 4.206 4.350 -0.008 0.000 0.192 343 E C 2.077 178.722 176.600 0.076 0.000 0.984 343 E CA 0.868 57.303 56.400 0.059 0.000 0.806 343 E CB -0.086 29.685 29.700 0.118 0.000 0.750 343 E HN 0.209 nan 8.360 nan 0.000 0.458 344 A N 1.668 124.541 122.820 0.088 0.000 1.902 344 A HA -0.200 4.115 4.320 -0.008 0.000 0.217 344 A C 2.059 179.667 177.584 0.040 0.000 1.181 344 A CA 1.578 53.650 52.037 0.058 0.000 0.623 344 A CB -0.319 18.722 19.000 0.067 0.000 0.818 344 A HN 0.102 nan 8.150 nan 0.000 0.443 345 K N -0.273 120.154 120.400 0.045 0.000 2.147 345 K HA -0.132 4.184 4.320 -0.008 0.000 0.205 345 K C 2.175 178.796 176.600 0.036 0.000 1.049 345 K CA 1.304 57.614 56.287 0.039 0.000 0.936 345 K CB -0.049 32.475 32.500 0.039 0.000 0.722 345 K HN 0.324 nan 8.250 nan 0.000 0.446 346 K N 1.639 122.057 120.400 0.031 0.000 2.062 346 K HA -0.079 4.236 4.320 -0.008 0.000 0.205 346 K C 1.930 178.547 176.600 0.028 0.000 1.051 346 K CA 1.195 57.497 56.287 0.025 0.000 0.941 346 K CB -0.197 32.313 32.500 0.018 0.000 0.719 346 K HN 0.138 nan 8.250 nan 0.000 0.440 347 L N 0.904 122.147 121.223 0.033 0.000 2.046 347 L HA -0.188 4.147 4.340 -0.008 0.000 0.208 347 L C 2.612 179.506 176.870 0.040 0.000 1.077 347 L CA 0.975 55.833 54.840 0.031 0.000 0.747 347 L CB -0.380 41.695 42.059 0.027 0.000 0.896 347 L HN 0.129 nan 8.230 nan 0.000 0.432 348 L N -0.620 120.633 121.223 0.049 0.000 2.017 348 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 348 L C 2.895 179.837 176.870 0.120 0.000 1.073 348 L CA 1.289 56.192 54.840 0.106 0.000 0.745 348 L CB -0.734 41.376 42.059 0.085 0.000 0.894 348 L HN 0.261 nan 8.230 nan 0.000 0.432 349 A N -0.190 122.670 122.820 0.067 0.000 1.917 349 A HA -0.265 4.050 4.320 -0.008 0.000 0.219 349 A C 2.126 179.708 177.584 -0.003 0.000 1.182 349 A CA 1.925 53.981 52.037 0.032 0.000 0.633 349 A CB -0.552 18.460 19.000 0.020 0.000 0.819 349 A HN 0.484 nan 8.150 nan 0.000 0.448 350 E N -0.541 119.660 120.200 0.002 0.000 2.118 350 E HA -0.153 4.193 4.350 -0.008 0.000 0.195 350 E C 1.947 178.520 176.600 -0.045 0.000 0.992 350 E CA 1.059 57.448 56.400 -0.017 0.000 0.804 350 E CB -0.252 29.446 29.700 -0.005 0.000 0.741 350 E HN 0.626 nan 8.360 nan 0.000 0.458 351 A N -0.009 122.796 122.820 -0.025 0.000 2.259 351 A HA 0.279 4.594 4.320 -0.008 0.000 0.208 351 A C 1.391 178.792 177.584 -0.305 0.000 1.201 351 A CA 0.756 52.746 52.037 -0.078 0.000 0.824 351 A CB -0.077 18.956 19.000 0.056 0.000 0.838 351 A HN 0.317 nan 8.150 nan 0.000 0.485 352 G N -1.808 106.814 108.800 -0.296 0.000 2.141 352 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.195 352 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.195 352 G C -0.361 174.219 174.900 -0.533 0.000 1.012 352 G CA -0.113 44.732 45.100 -0.424 0.000 0.696 352 G HN 0.390 nan 8.290 nan 0.000 0.508 353 F N 0.985 120.907 119.950 -0.046 0.000 2.562 353 F HA 0.683 5.206 4.527 -0.008 0.000 0.319 353 F C 0.576 176.359 175.800 -0.028 0.000 1.154 353 F CA -0.063 57.913 58.000 -0.041 0.000 0.931 353 F CB 2.174 41.142 39.000 -0.054 0.000 1.198 353 F HN 0.222 nan 8.300 nan 0.000 0.444 354 T N -1.145 113.501 114.554 0.153 0.000 2.693 354 T HA 0.655 5.001 4.350 -0.008 0.000 0.278 354 T C 1.058 175.802 174.700 0.073 0.000 0.994 354 T CA -0.294 61.857 62.100 0.086 0.000 1.033 354 T CB 1.397 70.291 68.868 0.043 0.000 1.342 354 T HN 0.431 nan 8.240 nan 0.000 0.538 355 A N 0.978 123.827 122.820 0.048 0.000 1.908 355 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 355 A C 1.805 179.411 177.584 0.036 0.000 1.181 355 A CA 2.243 54.303 52.037 0.039 0.000 0.627 355 A CB -1.229 17.788 19.000 0.029 0.000 0.818 355 A HN 0.930 nan 8.150 nan 0.000 0.445 356 D N -0.160 120.259 120.400 0.032 0.000 2.317 356 D HA -0.064 4.571 4.640 -0.008 0.000 0.211 356 D C 0.718 177.038 176.300 0.035 0.000 0.966 356 D CA 1.176 55.192 54.000 0.027 0.000 0.876 356 D CB -0.132 40.678 40.800 0.016 0.000 0.927 356 D HN 0.606 nan 8.370 nan 0.000 0.519 357 K N 0.023 120.455 120.400 0.055 0.000 3.050 357 K HA 0.305 4.621 4.320 -0.008 0.000 0.185 357 K C -3.174 173.522 176.600 0.160 0.000 1.147 357 K CA -1.504 54.830 56.287 0.078 0.000 0.916 357 K CB 1.638 34.164 32.500 0.043 0.000 1.119 357 K HN -0.071 nan 8.250 nan 0.000 0.605 358 P HA -0.006 nan 4.420 nan 0.000 0.271 358 P C 0.035 177.389 177.300 0.091 0.000 1.218 358 P CA -0.693 62.472 63.100 0.109 0.000 0.780 358 P CB 0.783 32.508 31.700 0.042 0.000 0.901 359 L N 2.866 124.024 121.223 -0.109 0.000 2.540 359 L HA 0.221 4.557 4.340 -0.008 0.000 0.276 359 L C 0.380 177.193 176.870 -0.096 0.000 1.212 359 L CA 1.310 55.896 54.840 -0.423 0.000 0.893 359 L CB -0.428 41.321 42.059 -0.516 0.000 1.138 359 L HN 0.585 nan 8.230 nan 0.000 0.491 360 T N 4.755 119.292 114.554 -0.029 0.000 2.952 360 T HA 0.759 5.105 4.350 -0.008 0.000 0.305 360 T C -0.887 173.894 174.700 0.136 0.000 1.064 360 T CA -0.478 61.619 62.100 -0.005 0.000 1.008 360 T CB 0.637 69.490 68.868 -0.025 0.000 1.078 360 T HN 0.553 nan 8.240 nan 0.000 0.459 361 F N 0.386 120.347 119.950 0.019 0.000 2.741 361 F HA 0.776 5.299 4.527 -0.008 0.000 0.313 361 F C -1.473 174.364 175.800 0.061 0.000 1.153 361 F CA -1.222 56.826 58.000 0.079 0.000 0.931 361 F CB 0.643 39.758 39.000 0.193 0.000 1.335 361 F HN 0.342 nan 8.300 nan 0.000 0.460 362 D N 1.586 122.143 120.400 0.263 0.000 2.181 362 D HA 0.433 5.069 4.640 -0.008 0.000 0.248 362 D C -1.219 175.265 176.300 0.306 0.000 1.020 362 D CA -0.181 53.918 54.000 0.165 0.000 0.891 362 D CB 2.604 43.499 40.800 0.158 0.000 1.187 362 D HN 0.586 nan 8.370 nan 0.000 0.443 363 L N 3.274 124.643 121.223 0.243 0.000 2.335 363 L HA 0.280 4.616 4.340 -0.008 0.000 0.268 363 L C -1.270 175.797 176.870 0.329 0.000 1.037 363 L CA -0.753 54.270 54.840 0.305 0.000 0.895 363 L CB 0.661 42.861 42.059 0.235 0.000 1.266 363 L HN 0.195 nan 8.230 nan 0.000 0.439 364 L N 6.181 127.603 121.223 0.330 0.000 2.331 364 L HA 0.476 4.811 4.340 -0.008 0.000 0.278 364 L C -0.894 176.235 176.870 0.431 0.000 1.106 364 L CA 0.117 55.139 54.840 0.304 0.000 0.824 364 L CB 0.499 42.699 42.059 0.236 0.000 1.142 364 L HN 0.579 nan 8.230 nan 0.000 0.443 365 Y N 2.987 123.392 120.300 0.174 0.000 2.553 365 Y HA 0.591 5.136 4.550 -0.008 0.000 0.347 365 Y C -0.576 175.103 175.900 -0.368 0.000 1.019 365 Y CA -1.826 56.266 58.100 -0.014 0.000 1.032 365 Y CB 0.606 39.120 38.460 0.090 0.000 1.284 365 Y HN 0.715 nan 8.280 nan 0.000 0.466 366 N N 0.846 118.978 118.700 -0.947 0.000 2.497 366 N HA 0.078 4.813 4.740 -0.008 0.000 0.271 366 N C -0.568 174.846 175.510 -0.161 0.000 1.142 366 N CA -0.237 52.368 53.050 -0.741 0.000 0.965 366 N CB 0.935 38.962 38.487 -0.767 0.000 1.077 366 N HN 0.792 nan 8.380 nan 0.000 0.462 367 T N 1.440 115.899 114.554 -0.159 0.000 2.765 367 T HA 0.157 4.503 4.350 -0.008 0.000 0.275 367 T C 0.442 175.210 174.700 0.114 0.000 1.007 367 T CA 0.512 62.601 62.100 -0.019 0.000 1.175 367 T CB -0.510 68.351 68.868 -0.012 0.000 0.993 367 T HN 0.832 nan 8.240 nan 0.000 0.510 368 S N 1.979 117.785 115.700 0.177 0.000 2.744 368 S HA 0.124 4.590 4.470 -0.008 0.000 0.284 368 S C -0.195 174.442 174.600 0.062 0.000 0.979 368 S CA -0.769 57.489 58.200 0.097 0.000 0.870 368 S CB 0.622 63.871 63.200 0.081 0.000 1.094 368 S HN 0.437 nan 8.310 nan 0.000 0.458 369 D N 1.299 121.686 120.400 -0.022 0.000 2.103 369 D HA 0.010 4.646 4.640 -0.008 0.000 0.199 369 D C 1.952 178.183 176.300 -0.115 0.000 0.978 369 D CA 1.352 55.326 54.000 -0.043 0.000 0.829 369 D CB -0.301 40.474 40.800 -0.041 0.000 0.981 369 D HN 0.370 nan 8.370 nan 0.000 0.464 370 L N 1.380 122.475 121.223 -0.214 0.000 1.971 370 L HA -0.209 4.126 4.340 -0.008 0.000 0.215 370 L C 2.134 178.840 176.870 -0.274 0.000 1.072 370 L CA 1.954 56.621 54.840 -0.288 0.000 0.758 370 L CB -0.886 40.923 42.059 -0.416 0.000 0.889 370 L HN 0.133 nan 8.230 nan 0.000 0.433 371 H N -0.507 118.594 119.070 0.051 0.000 2.423 371 H HA -0.141 4.410 4.556 -0.008 0.000 0.297 371 H C 2.165 177.323 175.328 -0.283 0.000 1.075 371 H CA 1.590 57.662 56.048 0.040 0.000 1.342 371 H CB -0.232 29.654 29.762 0.205 0.000 1.395 371 H HN 0.448 nan 8.280 nan 0.000 0.530 372 K N 1.669 121.920 120.400 -0.250 0.000 2.103 372 K HA -0.096 4.220 4.320 -0.008 0.000 0.204 372 K C 2.238 178.687 176.600 -0.251 0.000 1.052 372 K CA 1.189 57.205 56.287 -0.452 0.000 0.945 372 K CB 0.202 32.686 32.500 -0.028 0.000 0.722 372 K HN 0.082 nan 8.250 nan 0.000 0.443 373 K N 0.441 120.752 120.400 -0.148 0.000 2.148 373 K HA -0.034 4.281 4.320 -0.008 0.000 0.204 373 K C 1.906 178.439 176.600 -0.111 0.000 1.050 373 K CA 1.013 57.233 56.287 -0.112 0.000 0.942 373 K CB -0.001 32.441 32.500 -0.096 0.000 0.724 373 K HN 0.187 nan 8.250 nan 0.000 0.446 374 L N 0.233 121.399 121.223 -0.095 0.000 2.072 374 L HA -0.081 4.255 4.340 -0.008 0.000 0.205 374 L C 2.577 179.427 176.870 -0.033 0.000 1.079 374 L CA 1.094 55.913 54.840 -0.035 0.000 0.752 374 L CB -0.454 41.633 42.059 0.047 0.000 0.906 374 L HN 0.265 nan 8.230 nan 0.000 0.436 375 A N 0.236 122.988 122.820 -0.112 0.000 1.898 375 A HA -0.136 4.179 4.320 -0.008 0.000 0.216 375 A C 2.198 179.691 177.584 -0.152 0.000 1.181 375 A CA 1.236 53.176 52.037 -0.160 0.000 0.620 375 A CB -0.535 18.232 19.000 -0.389 0.000 0.819 375 A HN 0.309 nan 8.150 nan 0.000 0.442 376 I N -0.218 120.263 120.570 -0.148 0.000 2.142 376 I HA -0.284 3.881 4.170 -0.008 0.000 0.240 376 I C 2.989 179.053 176.117 -0.089 0.000 1.078 376 I CA 1.215 62.458 61.300 -0.094 0.000 1.343 376 I CB -0.363 37.593 38.000 -0.075 0.000 1.046 376 I HN 0.348 nan 8.210 nan 0.000 0.405 377 A N 0.126 122.889 122.820 -0.095 0.000 1.933 377 A HA -0.128 4.187 4.320 -0.008 0.000 0.218 377 A C 2.415 179.917 177.584 -0.136 0.000 1.175 377 A CA 1.550 53.532 52.037 -0.092 0.000 0.628 377 A CB -0.845 18.105 19.000 -0.085 0.000 0.814 377 A HN 0.260 nan 8.150 nan 0.000 0.444 378 V N -0.329 119.469 119.914 -0.194 0.000 2.379 378 V HA -0.185 3.930 4.120 -0.008 0.000 0.245 378 V C 3.049 178.964 176.094 -0.297 0.000 1.044 378 V CA 1.714 63.783 62.300 -0.384 0.000 1.036 378 V CB -1.069 30.424 31.823 -0.551 0.000 0.664 378 V HN 0.607 nan 8.190 nan 0.000 0.453 379 A N -0.398 122.341 122.820 -0.136 0.000 1.908 379 A HA -0.270 4.046 4.320 -0.008 0.000 0.218 379 A C 2.583 180.190 177.584 0.038 0.000 1.181 379 A CA 2.449 54.488 52.037 0.003 0.000 0.627 379 A CB -0.853 18.137 19.000 -0.018 0.000 0.818 379 A HN 0.524 nan 8.150 nan 0.000 0.445 380 S N -0.645 115.046 115.700 -0.014 0.000 2.383 380 S HA -0.101 4.364 4.470 -0.008 0.000 0.227 380 S C 1.899 176.515 174.600 0.026 0.000 1.026 380 S CA 1.345 59.549 58.200 0.006 0.000 0.981 380 S CB -0.521 62.668 63.200 -0.017 0.000 0.818 380 S HN 0.451 nan 8.310 nan 0.000 0.472 381 I N 0.164 120.723 120.570 -0.019 0.000 2.252 381 I HA -0.130 4.035 4.170 -0.008 0.000 0.245 381 I C 2.195 178.402 176.117 0.151 0.000 1.102 381 I CA 0.998 62.300 61.300 0.003 0.000 1.385 381 I CB -0.294 37.645 38.000 -0.101 0.000 1.064 381 I HN 0.401 nan 8.210 nan 0.000 0.414 382 W N 1.147 122.458 121.300 0.018 0.000 2.355 382 W HA -0.167 4.489 4.660 -0.008 0.000 0.309 382 W C 2.621 179.153 176.519 0.022 0.000 1.206 382 W CA 0.872 58.238 57.345 0.034 0.000 1.284 382 W CB -0.969 28.524 29.460 0.055 0.000 1.145 382 W HN 0.027 nan 8.180 nan 0.000 0.502 383 K N 0.954 121.491 120.400 0.229 0.000 2.020 383 K HA -0.231 4.085 4.320 -0.008 0.000 0.212 383 K C 1.998 178.654 176.600 0.093 0.000 1.050 383 K CA 2.056 58.409 56.287 0.109 0.000 0.929 383 K CB -0.639 31.899 32.500 0.062 0.000 0.714 383 K HN 0.179 nan 8.250 nan 0.000 0.443 384 K N 0.263 120.718 120.400 0.092 0.000 2.025 384 K HA -0.111 4.205 4.320 -0.008 0.000 0.207 384 K C 1.611 178.265 176.600 0.090 0.000 1.049 384 K CA 1.678 58.011 56.287 0.075 0.000 0.933 384 K CB -0.059 32.477 32.500 0.059 0.000 0.714 384 K HN 0.020 nan 8.250 nan 0.000 0.438 385 N N 0.127 118.902 118.700 0.126 0.000 2.409 385 N HA -0.061 4.675 4.740 -0.008 0.000 0.179 385 N C 1.098 176.678 175.510 0.117 0.000 1.032 385 N CA 0.752 53.879 53.050 0.128 0.000 0.898 385 N CB 0.234 38.825 38.487 0.174 0.000 0.971 385 N HN 0.209 nan 8.380 nan 0.000 0.441 386 L N -1.659 119.633 121.223 0.115 0.000 3.128 386 L HA 0.396 4.732 4.340 -0.008 0.000 0.277 386 L C 0.696 177.594 176.870 0.048 0.000 1.171 386 L CA 0.442 55.325 54.840 0.072 0.000 1.008 386 L CB 0.155 42.250 42.059 0.061 0.000 1.442 386 L HN 0.146 nan 8.230 nan 0.000 0.584 387 G N 1.007 109.841 108.800 0.056 0.000 2.221 387 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.265 387 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.265 387 G C 0.251 175.165 174.900 0.023 0.000 1.041 387 G CA 0.572 45.696 45.100 0.040 0.000 0.807 387 G HN 0.741 nan 8.290 nan 0.000 0.502 388 V N -3.161 116.763 119.914 0.017 0.000 3.134 388 V HA 0.725 4.840 4.120 -0.008 0.000 0.313 388 V C 0.271 176.339 176.094 -0.044 0.000 1.069 388 V CA -1.194 61.097 62.300 -0.015 0.000 1.048 388 V CB 1.563 33.387 31.823 0.002 0.000 1.119 388 V HN 0.291 nan 8.190 nan 0.000 0.461 389 N N 0.728 119.369 118.700 -0.098 0.000 2.446 389 N HA 0.611 5.347 4.740 -0.008 0.000 0.265 389 N C -1.292 174.025 175.510 -0.323 0.000 0.975 389 N CA -0.591 52.377 53.050 -0.136 0.000 0.928 389 N CB 1.993 40.433 38.487 -0.078 0.000 1.160 389 N HN 0.607 nan 8.380 nan 0.000 0.495 390 V N 2.358 122.075 119.914 -0.329 0.000 2.370 390 V HA 0.299 4.414 4.120 -0.008 0.000 0.283 390 V C -0.261 175.690 176.094 -0.238 0.000 1.023 390 V CA -0.904 61.096 62.300 -0.500 0.000 0.857 390 V CB 1.060 32.662 31.823 -0.368 0.000 0.985 390 V HN 0.675 nan 8.190 nan 0.000 0.443 391 N N 4.747 123.333 118.700 -0.190 0.000 2.419 391 N HA 0.555 5.290 4.740 -0.008 0.000 0.277 391 N C -0.903 174.616 175.510 0.015 0.000 1.006 391 N CA -0.701 52.315 53.050 -0.057 0.000 0.923 391 N CB 1.591 40.065 38.487 -0.022 0.000 1.140 391 N HN 0.541 nan 8.380 nan 0.000 0.488 392 L N 1.928 123.191 121.223 0.066 0.000 2.319 392 L HA 0.247 4.582 4.340 -0.008 0.000 0.280 392 L C 0.473 177.445 176.870 0.170 0.000 1.099 392 L CA 0.087 55.030 54.840 0.173 0.000 0.828 392 L CB 0.505 42.680 42.059 0.193 0.000 1.150 392 L HN 0.671 nan 8.230 nan 0.000 0.442 393 E N 4.017 124.319 120.200 0.170 0.000 2.256 393 E HA 0.303 4.648 4.350 -0.008 0.000 0.268 393 E C -1.341 175.179 176.600 -0.133 0.000 0.877 393 E CA -0.835 55.597 56.400 0.053 0.000 0.757 393 E CB 1.812 31.549 29.700 0.062 0.000 1.183 393 E HN 0.752 nan 8.360 nan 0.000 0.418 394 N N 2.736 121.266 118.700 -0.283 0.000 2.362 394 N HA 0.301 5.037 4.740 -0.008 0.000 0.298 394 N C -0.922 174.432 175.510 -0.259 0.000 1.048 394 N CA -0.651 52.049 53.050 -0.583 0.000 0.858 394 N CB 2.051 40.089 38.487 -0.750 0.000 1.218 394 N HN 0.423 nan 8.380 nan 0.000 0.488 395 Q N 0.202 119.874 119.800 -0.213 0.000 2.458 395 Q HA 0.377 4.712 4.340 -0.008 0.000 0.282 395 Q C -0.862 175.100 176.000 -0.063 0.000 1.106 395 Q CA -1.120 54.642 55.803 -0.067 0.000 0.814 395 Q CB 1.688 30.443 28.738 0.029 0.000 1.425 395 Q HN 0.539 nan 8.270 nan 0.000 0.437 396 E N 0.705 120.910 120.200 0.010 0.000 2.366 396 E HA -0.057 4.288 4.350 -0.008 0.000 0.266 396 E C 0.305 176.984 176.600 0.131 0.000 1.051 396 E CA -0.085 56.356 56.400 0.068 0.000 0.884 396 E CB 0.571 30.316 29.700 0.075 0.000 1.006 396 E HN 0.720 nan 8.360 nan 0.000 0.417 397 W N 3.782 125.098 121.300 0.028 0.000 2.290 397 W HA -0.323 4.333 4.660 -0.007 0.000 0.318 397 W C 1.326 177.943 176.519 0.164 0.000 1.248 397 W CA 2.272 59.675 57.345 0.098 0.000 1.263 397 W CB 0.087 29.585 29.460 0.063 0.000 1.147 397 W HN 0.448 nan 8.180 nan 0.000 0.494 398 K N -0.647 119.789 120.400 0.060 0.000 2.103 398 K HA -0.065 4.250 4.320 -0.008 0.000 0.204 398 K C 1.803 178.358 176.600 -0.076 0.000 1.052 398 K CA 1.838 58.102 56.287 -0.039 0.000 0.945 398 K CB -1.444 31.096 32.500 0.068 0.000 0.722 398 K HN 0.044 nan 8.250 nan 0.000 0.443 399 T N 1.909 116.454 114.554 -0.013 0.000 2.777 399 T HA -0.099 4.246 4.350 -0.008 0.000 0.266 399 T C 1.504 176.173 174.700 -0.052 0.000 1.040 399 T CA 1.205 63.293 62.100 -0.020 0.000 1.141 399 T CB -0.464 68.411 68.868 0.011 0.000 0.868 399 T HN 0.261 nan 8.240 nan 0.000 0.444 400 F N 1.943 121.755 119.950 -0.230 0.000 2.091 400 F HA -0.142 4.380 4.527 -0.008 0.000 0.299 400 F C 1.919 177.474 175.800 -0.408 0.000 1.103 400 F CA 1.297 59.107 58.000 -0.315 0.000 1.228 400 F CB -0.570 38.235 39.000 -0.324 0.000 0.984 400 F HN 0.054 nan 8.300 nan 0.000 0.477 401 L N 0.054 120.937 121.223 -0.567 0.000 2.017 401 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 401 L C 2.254 178.964 176.870 -0.268 0.000 1.073 401 L CA 2.006 56.493 54.840 -0.588 0.000 0.745 401 L CB -0.879 40.896 42.059 -0.474 0.000 0.894 401 L HN 0.234 nan 8.230 nan 0.000 0.432 402 D N -0.760 119.541 120.400 -0.165 0.000 2.117 402 D HA -0.192 4.443 4.640 -0.008 0.000 0.197 402 D C 1.911 178.169 176.300 -0.070 0.000 0.987 402 D CA 1.684 55.650 54.000 -0.056 0.000 0.829 402 D CB 0.222 40.988 40.800 -0.055 0.000 0.961 402 D HN 0.120 nan 8.370 nan 0.000 0.460 403 T N -0.417 114.046 114.554 -0.152 0.000 2.788 403 T HA -0.105 4.240 4.350 -0.008 0.000 0.268 403 T C 1.956 176.551 174.700 -0.175 0.000 1.044 403 T CA 1.076 63.103 62.100 -0.121 0.000 1.139 403 T CB -0.178 68.603 68.868 -0.145 0.000 0.867 403 T HN 0.191 nan 8.240 nan 0.000 0.454 404 R N 0.017 120.225 120.500 -0.486 0.000 2.092 404 R HA -0.021 4.315 4.340 -0.008 0.000 0.231 404 R C 2.456 178.649 176.300 -0.179 0.000 1.119 404 R CA 1.030 56.724 56.100 -0.676 0.000 0.970 404 R CB -0.265 29.399 30.300 -1.060 0.000 0.864 404 R HN 0.495 nan 8.270 nan 0.000 0.440 405 H N 0.484 119.497 119.070 -0.095 0.000 2.395 405 H HA -0.035 4.517 4.556 -0.008 0.000 0.299 405 H C 1.937 177.352 175.328 0.145 0.000 1.070 405 H CA 1.248 57.312 56.048 0.027 0.000 1.356 405 H CB 0.208 29.943 29.762 -0.046 0.000 1.401 405 H HN 0.312 nan 8.280 nan 0.000 0.524 406 Q N -0.298 119.613 119.800 0.186 0.000 2.170 406 Q HA -0.046 4.289 4.340 -0.008 0.000 0.203 406 Q C 1.086 177.128 176.000 0.069 0.000 0.976 406 Q CA 0.957 56.829 55.803 0.115 0.000 0.858 406 Q CB 0.285 29.060 28.738 0.061 0.000 0.907 406 Q HN 0.667 nan 8.270 nan 0.000 0.433 407 G N 0.895 109.771 108.800 0.127 0.000 2.142 407 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.225 407 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.225 407 G C 0.261 175.123 174.900 -0.063 0.000 1.015 407 G CA 0.433 45.469 45.100 -0.106 0.000 0.716 407 G HN 0.393 nan 8.290 nan 0.000 0.508 408 T N -1.146 113.492 114.554 0.140 0.000 3.379 408 T HA 0.664 5.009 4.350 -0.008 0.000 0.274 408 T C -0.033 174.782 174.700 0.190 0.000 1.555 408 T CA -0.053 62.092 62.100 0.075 0.000 1.297 408 T CB -0.589 68.311 68.868 0.053 0.000 1.132 408 T HN 1.575 nan 8.240 nan 0.000 0.722 409 F N -1.662 118.248 119.950 -0.068 0.000 2.711 409 F HA 0.749 5.271 4.527 -0.008 0.000 0.313 409 F C -0.578 175.184 175.800 -0.063 0.000 1.141 409 F CA -1.468 56.503 58.000 -0.048 0.000 0.941 409 F CB 0.564 39.523 39.000 -0.069 0.000 1.349 409 F HN -0.122 nan 8.300 nan 0.000 0.464 410 D N 0.542 120.853 120.400 -0.148 0.000 2.628 410 D HA 0.244 4.879 4.640 -0.008 0.000 0.258 410 D C -0.285 175.686 176.300 -0.548 0.000 1.165 410 D CA 1.230 55.002 54.000 -0.380 0.000 0.991 410 D CB 0.386 41.123 40.800 -0.104 0.000 1.104 410 D HN 0.237 nan 8.370 nan 0.000 0.438 411 V N 0.651 120.503 119.914 -0.104 0.000 2.588 411 V HA 0.737 4.852 4.120 -0.008 0.000 0.304 411 V C -0.498 175.816 176.094 0.367 0.000 1.042 411 V CA -0.846 61.487 62.300 0.056 0.000 0.877 411 V CB 1.613 33.396 31.823 -0.066 0.000 0.996 411 V HN 0.319 nan 8.190 nan 0.000 0.425 412 A N 4.329 127.359 122.820 0.350 0.000 2.413 412 A HA 0.846 5.162 4.320 -0.008 0.000 0.307 412 A C -0.361 177.373 177.584 0.251 0.000 1.087 412 A CA -0.823 51.343 52.037 0.215 0.000 0.750 412 A CB 1.726 20.555 19.000 -0.285 0.000 1.296 412 A HN 0.710 nan 8.150 nan 0.000 0.423 413 R N 1.015 121.705 120.500 0.316 0.000 2.543 413 R HA 0.606 4.941 4.340 -0.008 0.000 0.277 413 R C -0.472 175.661 176.300 -0.277 0.000 1.074 413 R CA 0.902 56.987 56.100 -0.024 0.000 1.076 413 R CB 0.547 30.914 30.300 0.111 0.000 0.993 413 R HN 1.292 nan 8.270 nan 0.000 0.459 414 A N 1.850 124.194 122.820 -0.793 0.000 2.610 414 A HA 0.708 5.023 4.320 -0.008 0.000 0.291 414 A C -1.093 175.943 177.584 -0.914 0.000 1.086 414 A CA -0.178 51.379 52.037 -0.799 0.000 0.677 414 A CB 1.851 20.222 19.000 -1.048 0.000 1.278 414 A HN 0.815 nan 8.150 nan 0.000 0.414 415 G N -0.539 108.035 108.800 -0.378 0.000 2.706 415 G HA2 0.600 4.555 3.960 -0.008 0.000 0.297 415 G HA3 0.600 4.555 3.960 -0.008 0.000 0.297 415 G C -1.599 173.497 174.900 0.328 0.000 1.403 415 G CA -0.267 44.824 45.100 -0.014 0.000 0.954 415 G HN 1.018 nan 8.290 nan 0.000 0.500 416 W N 1.317 122.700 121.300 0.138 0.000 3.129 416 W HA 0.528 5.184 4.660 -0.007 0.000 0.333 416 W C -1.560 174.785 176.519 -0.290 0.000 1.141 416 W CA -0.833 56.488 57.345 -0.040 0.000 1.224 416 W CB 2.243 31.706 29.460 0.005 0.000 1.393 416 W HN 0.605 nan 8.180 nan 0.000 0.499 417 c N 3.753 121.761 118.600 -0.988 0.000 2.408 417 c HA 0.676 5.241 4.570 -0.008 0.000 0.321 417 c C 0.798 174.275 174.090 -1.021 0.000 1.245 417 c CA -0.409 55.409 56.329 -0.851 0.000 1.523 417 c CB 0.602 42.691 42.510 -0.701 0.000 2.178 417 c HN 0.663 nan 8.230 nan 0.000 0.488 418 A N 2.278 124.660 122.820 -0.731 0.000 2.483 418 A HA 0.225 4.540 4.320 -0.008 0.000 0.238 418 A C 0.901 178.278 177.584 -0.345 0.000 1.070 418 A CA 0.305 51.991 52.037 -0.584 0.000 0.770 418 A CB 0.229 19.094 19.000 -0.225 0.000 1.008 418 A HN 0.917 nan 8.150 nan 0.000 0.497 419 D N -0.796 119.484 120.400 -0.200 0.000 2.327 419 D HA 0.156 4.791 4.640 -0.008 0.000 0.205 419 D C -0.198 176.274 176.300 0.288 0.000 0.989 419 D CA 1.460 55.532 54.000 0.120 0.000 0.873 419 D CB 0.119 41.113 40.800 0.323 0.000 0.955 419 D HN 0.662 nan 8.370 nan 0.000 0.515 420 Y N -1.859 118.480 120.300 0.064 0.000 2.655 420 Y HA 0.486 5.031 4.550 -0.008 0.000 0.336 420 Y C -0.759 175.149 175.900 0.013 0.000 1.154 420 Y CA -1.618 56.521 58.100 0.065 0.000 1.055 420 Y CB 0.423 38.942 38.460 0.098 0.000 1.295 420 Y HN -0.398 nan 8.280 nan 0.000 0.465 421 N N 2.133 120.923 118.700 0.151 0.000 3.105 421 N HA 0.255 4.990 4.740 -0.008 0.000 0.256 421 N C -1.365 174.151 175.510 0.010 0.000 1.174 421 N CA 0.120 53.189 53.050 0.031 0.000 1.030 421 N CB -0.042 38.487 38.487 0.070 0.000 1.305 421 N HN 0.752 nan 8.380 nan 0.000 0.509 422 E N 2.317 122.434 120.200 -0.139 0.000 2.422 422 E HA 0.204 4.550 4.350 -0.008 0.000 0.289 422 E C -2.485 173.869 176.600 -0.410 0.000 0.985 422 E CA -1.298 54.989 56.400 -0.188 0.000 0.812 422 E CB 1.811 31.475 29.700 -0.060 0.000 1.226 422 E HN 0.080 nan 8.360 nan 0.000 0.419 423 P HA -0.106 nan 4.420 nan 0.000 0.221 423 P C 1.159 178.091 177.300 -0.613 0.000 1.145 423 P CA 1.728 64.438 63.100 -0.650 0.000 0.795 423 P CB 0.143 31.203 31.700 -1.066 0.000 0.775 424 T N -4.966 109.197 114.554 -0.651 0.000 3.072 424 T HA -0.045 4.300 4.350 -0.008 0.000 0.266 424 T C 1.938 176.436 174.700 -0.337 0.000 1.127 424 T CA 0.991 62.858 62.100 -0.388 0.000 1.107 424 T CB -0.944 67.797 68.868 -0.212 0.000 0.910 424 T HN -0.044 nan 8.240 nan 0.000 0.513 425 S N 0.308 115.663 115.700 -0.574 0.000 2.359 425 S HA -0.045 4.420 4.470 -0.008 0.000 0.224 425 S C 1.404 175.804 174.600 -0.335 0.000 1.035 425 S CA 1.072 58.855 58.200 -0.694 0.000 1.018 425 S CB -0.553 61.988 63.200 -1.098 0.000 0.876 425 S HN 0.582 nan 8.310 nan 0.000 0.448 426 F N 1.287 121.016 119.950 -0.368 0.000 2.094 426 F HA 0.194 4.716 4.527 -0.008 0.000 0.291 426 F C 2.082 177.683 175.800 -0.331 0.000 1.109 426 F CA 0.890 58.620 58.000 -0.451 0.000 1.221 426 F CB -0.467 38.118 39.000 -0.691 0.000 1.014 426 F HN 0.124 nan 8.300 nan 0.000 0.473 427 L N -0.026 121.178 121.223 -0.032 0.000 2.265 427 L HA -0.221 4.114 4.340 -0.008 0.000 0.215 427 L C 1.843 178.811 176.870 0.164 0.000 1.117 427 L CA 0.719 55.644 54.840 0.143 0.000 0.782 427 L CB -0.714 41.378 42.059 0.055 0.000 0.914 427 L HN 0.184 nan 8.230 nan 0.000 0.441 428 N N -0.252 118.436 118.700 -0.021 0.000 2.309 428 N HA -0.132 4.603 4.740 -0.008 0.000 0.182 428 N C 2.003 177.493 175.510 -0.033 0.000 1.018 428 N CA 1.763 54.794 53.050 -0.032 0.000 0.876 428 N CB -0.267 38.075 38.487 -0.241 0.000 0.972 428 N HN 0.434 nan 8.380 nan 0.000 0.434 429 T N -2.083 112.379 114.554 -0.153 0.000 3.007 429 T HA 0.006 4.351 4.350 -0.008 0.000 0.270 429 T C 1.411 176.014 174.700 -0.162 0.000 1.107 429 T CA 0.718 62.658 62.100 -0.266 0.000 1.118 429 T CB -0.010 68.450 68.868 -0.681 0.000 0.889 429 T HN -0.004 nan 8.240 nan 0.000 0.506 430 M N 0.587 120.157 119.600 -0.051 0.000 2.383 430 M HA 0.425 4.900 4.480 -0.008 0.000 0.247 430 M C 0.270 176.596 176.300 0.044 0.000 1.117 430 M CA -0.164 55.050 55.300 -0.143 0.000 0.995 430 M CB -0.438 31.853 32.600 -0.515 0.000 1.480 430 M HN 0.277 nan 8.290 nan 0.000 0.485 431 L N 1.245 122.599 121.223 0.218 0.000 2.485 431 L HA -0.009 4.326 4.340 -0.008 0.000 0.275 431 L C 1.733 178.669 176.870 0.111 0.000 1.207 431 L CA -0.202 54.801 54.840 0.271 0.000 0.855 431 L CB 0.823 43.009 42.059 0.212 0.000 1.114 431 L HN 0.338 nan 8.230 nan 0.000 0.485 432 S N -0.157 115.591 115.700 0.079 0.000 2.447 432 S HA -0.134 4.331 4.470 -0.008 0.000 0.233 432 S C 0.921 175.524 174.600 0.005 0.000 1.006 432 S CA 0.885 59.081 58.200 -0.007 0.000 0.957 432 S CB -0.218 62.955 63.200 -0.046 0.000 0.773 432 S HN 0.827 nan 8.310 nan 0.000 0.507 433 D N 1.190 121.609 120.400 0.031 0.000 2.424 433 D HA 0.203 4.838 4.640 -0.008 0.000 0.220 433 D C 0.480 176.798 176.300 0.030 0.000 1.150 433 D CA -0.135 53.881 54.000 0.026 0.000 0.831 433 D CB -0.089 40.731 40.800 0.034 0.000 0.981 433 D HN 0.346 nan 8.370 nan 0.000 0.500 434 S N -0.500 115.217 115.700 0.028 0.000 2.596 434 S HA 0.116 4.581 4.470 -0.008 0.000 0.260 434 S C 1.153 175.761 174.600 0.014 0.000 1.336 434 S CA -0.255 57.965 58.200 0.035 0.000 0.993 434 S CB 1.496 64.705 63.200 0.016 0.000 0.923 434 S HN 0.069 nan 8.310 nan 0.000 0.567 435 S N 1.109 116.830 115.700 0.035 0.000 2.486 435 S HA 0.157 4.622 4.470 -0.008 0.000 0.220 435 S C 1.095 175.737 174.600 0.070 0.000 1.011 435 S CA 0.235 58.462 58.200 0.045 0.000 0.921 435 S CB -0.467 62.757 63.200 0.040 0.000 0.785 435 S HN 0.796 nan 8.310 nan 0.000 0.517 436 N N 1.597 120.295 118.700 -0.004 0.000 2.270 436 N HA 0.140 4.875 4.740 -0.008 0.000 0.198 436 N C -0.107 175.272 175.510 -0.219 0.000 1.117 436 N CA -0.085 52.909 53.050 -0.094 0.000 0.845 436 N CB 0.197 38.541 38.487 -0.240 0.000 0.980 436 N HN 0.058 nan 8.380 nan 0.000 0.486 437 N N 1.153 119.741 118.700 -0.188 0.000 2.605 437 N HA 0.018 4.753 4.740 -0.008 0.000 0.258 437 N C 0.286 175.546 175.510 -0.415 0.000 1.156 437 N CA 0.207 53.102 53.050 -0.259 0.000 1.008 437 N CB 0.317 38.693 38.487 -0.184 0.000 1.354 437 N HN 0.196 nan 8.380 nan 0.000 0.509 438 T N -1.325 112.980 114.554 -0.415 0.000 3.086 438 T HA 0.203 4.548 4.350 -0.008 0.000 0.250 438 T C 1.498 176.112 174.700 -0.143 0.000 1.074 438 T CA 0.123 61.953 62.100 -0.450 0.000 0.988 438 T CB 0.325 68.893 68.868 -0.500 0.000 0.988 438 T HN 0.266 nan 8.240 nan 0.000 0.530 439 A N 1.160 123.902 122.820 -0.130 0.000 2.119 439 A HA 0.155 4.470 4.320 -0.008 0.000 0.216 439 A C 0.841 178.496 177.584 0.118 0.000 1.152 439 A CA 0.600 52.661 52.037 0.040 0.000 0.708 439 A CB -0.818 18.136 19.000 -0.077 0.000 0.805 439 A HN 0.694 nan 8.150 nan 0.000 0.460 440 H N -3.897 115.182 119.070 0.015 0.000 2.839 440 H HA -0.215 4.336 4.556 -0.008 0.000 0.298 440 H C -0.376 174.969 175.328 0.028 0.000 1.224 440 H CA 0.906 56.959 56.048 0.008 0.000 1.144 440 H CB -2.434 27.319 29.762 -0.015 0.000 1.372 440 H HN 0.620 nan 8.280 nan 0.000 0.408 441 Y N 1.893 122.134 120.300 -0.099 0.000 2.436 441 Y HA 0.337 4.883 4.550 -0.008 0.000 0.343 441 Y C -0.025 175.806 175.900 -0.114 0.000 1.008 441 Y CA -0.693 57.328 58.100 -0.131 0.000 1.241 441 Y CB 0.535 38.847 38.460 -0.247 0.000 1.153 441 Y HN 0.091 nan 8.280 nan 0.000 0.521 442 K N 4.934 125.040 120.400 -0.490 0.000 2.507 442 K HA 0.400 4.715 4.320 -0.008 0.000 0.253 442 K C -1.084 175.192 176.600 -0.539 0.000 0.969 442 K CA -0.577 55.475 56.287 -0.392 0.000 0.908 442 K CB 1.383 33.782 32.500 -0.167 0.000 1.127 442 K HN 0.523 nan 8.250 nan 0.000 0.437 443 S N 3.864 119.232 115.700 -0.554 0.000 2.737 443 S HA 0.316 4.781 4.470 -0.008 0.000 0.269 443 S C -2.088 172.467 174.600 -0.075 0.000 1.150 443 S CA -1.378 56.597 58.200 -0.376 0.000 1.077 443 S CB 1.035 63.906 63.200 -0.547 0.000 1.075 443 S HN 0.323 nan 8.310 nan 0.000 0.476 444 P HA 0.029 nan 4.420 nan 0.000 0.219 444 P C 1.413 178.742 177.300 0.048 0.000 1.150 444 P CA 1.064 64.173 63.100 0.014 0.000 0.814 444 P CB 0.034 31.733 31.700 -0.002 0.000 0.787 445 A N -0.306 122.549 122.820 0.058 0.000 1.902 445 A HA -0.178 4.137 4.320 -0.008 0.000 0.217 445 A C 2.142 179.803 177.584 0.128 0.000 1.181 445 A CA 1.274 53.360 52.037 0.081 0.000 0.623 445 A CB -1.782 17.269 19.000 0.085 0.000 0.818 445 A HN 0.147 nan 8.150 nan 0.000 0.443 446 F N 1.252 121.225 119.950 0.039 0.000 2.113 446 F HA -0.145 4.378 4.527 -0.008 0.000 0.297 446 F C 1.763 177.601 175.800 0.063 0.000 1.103 446 F CA 2.046 60.098 58.000 0.086 0.000 1.248 446 F CB -0.172 38.932 39.000 0.172 0.000 0.999 446 F HN 0.229 nan 8.300 nan 0.000 0.475 447 D N 0.493 121.032 120.400 0.231 0.000 2.149 447 D HA -0.207 4.429 4.640 -0.008 0.000 0.198 447 D C 2.190 178.485 176.300 -0.008 0.000 0.990 447 D CA 1.183 55.246 54.000 0.105 0.000 0.839 447 D CB -0.499 40.371 40.800 0.117 0.000 0.948 447 D HN 0.304 nan 8.370 nan 0.000 0.460 448 K N 0.803 121.202 120.400 -0.002 0.000 2.057 448 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 448 K C 2.214 178.780 176.600 -0.057 0.000 1.050 448 K CA 0.546 56.822 56.287 -0.018 0.000 0.935 448 K CB -0.215 32.285 32.500 -0.001 0.000 0.715 448 K HN 0.167 nan 8.250 nan 0.000 0.439 449 L N 1.043 122.207 121.223 -0.098 0.000 2.131 449 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 449 L C 2.375 179.153 176.870 -0.153 0.000 1.092 449 L CA 0.586 55.350 54.840 -0.127 0.000 0.759 449 L CB -0.276 41.692 42.059 -0.152 0.000 0.903 449 L HN 0.193 nan 8.230 nan 0.000 0.435 450 I N -0.192 120.255 120.570 -0.206 0.000 2.480 450 I HA -0.119 4.046 4.170 -0.008 0.000 0.251 450 I C 2.774 178.875 176.117 -0.027 0.000 1.124 450 I CA 1.236 62.455 61.300 -0.136 0.000 1.444 450 I CB -1.297 36.591 38.000 -0.187 0.000 1.098 450 I HN 0.140 nan 8.210 nan 0.000 0.428 451 A N 0.754 123.557 122.820 -0.029 0.000 1.933 451 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 451 A C 1.874 179.450 177.584 -0.014 0.000 1.175 451 A CA 1.755 53.793 52.037 0.001 0.000 0.628 451 A CB -0.566 18.438 19.000 0.006 0.000 0.814 451 A HN 0.319 nan 8.150 nan 0.000 0.444 452 D N -0.287 120.091 120.400 -0.036 0.000 2.263 452 D HA -0.111 4.525 4.640 -0.008 0.000 0.208 452 D C 2.184 178.451 176.300 -0.056 0.000 0.971 452 D CA 1.739 55.714 54.000 -0.043 0.000 0.867 452 D CB -0.530 40.239 40.800 -0.052 0.000 0.929 452 D HN 0.657 nan 8.370 nan 0.000 0.492 453 T N -1.439 113.077 114.554 -0.064 0.000 2.962 453 T HA -0.109 4.236 4.350 -0.008 0.000 0.270 453 T C 1.840 176.545 174.700 0.009 0.000 1.088 453 T CA 0.378 62.425 62.100 -0.089 0.000 1.127 453 T CB -0.167 68.625 68.868 -0.126 0.000 0.883 453 T HN -0.038 nan 8.240 nan 0.000 0.493 454 L N 0.818 122.057 121.223 0.027 0.000 2.217 454 L HA 0.243 4.579 4.340 -0.008 0.000 0.211 454 L C 2.405 179.271 176.870 -0.006 0.000 1.107 454 L CA 1.486 56.330 54.840 0.008 0.000 0.783 454 L CB -0.581 41.447 42.059 -0.053 0.000 0.919 454 L HN 0.329 nan 8.230 nan 0.000 0.442 455 K N -1.554 118.842 120.400 -0.007 0.000 2.393 455 K HA 0.152 4.467 4.320 -0.008 0.000 0.193 455 K C 0.116 176.723 176.600 0.011 0.000 1.026 455 K CA -0.053 56.240 56.287 0.009 0.000 1.064 455 K CB 0.500 33.002 32.500 0.003 0.000 0.833 455 K HN -0.019 nan 8.250 nan 0.000 0.521 456 V N 1.153 121.057 119.914 -0.017 0.000 2.439 456 V HA 0.200 4.316 4.120 -0.008 0.000 0.282 456 V C 0.836 176.919 176.094 -0.017 0.000 1.039 456 V CA -0.256 62.033 62.300 -0.018 0.000 0.913 456 V CB 1.338 33.125 31.823 -0.061 0.000 0.983 456 V HN 0.195 nan 8.190 nan 0.000 0.460 457 A N 3.089 125.938 122.820 0.047 0.000 1.984 457 A HA 0.050 4.365 4.320 -0.008 0.000 0.214 457 A C 1.073 178.696 177.584 0.066 0.000 1.173 457 A CA 0.400 52.496 52.037 0.099 0.000 0.673 457 A CB -0.088 19.088 19.000 0.293 0.000 0.830 457 A HN 0.757 nan 8.150 nan 0.000 0.453 458 D N 0.474 120.904 120.400 0.051 0.000 2.348 458 D HA 0.099 4.734 4.640 -0.008 0.000 0.253 458 D C -0.072 176.240 176.300 0.021 0.000 1.161 458 D CA -0.156 53.873 54.000 0.048 0.000 0.876 458 D CB 0.764 41.581 40.800 0.029 0.000 1.160 458 D HN 0.121 nan 8.370 nan 0.000 0.459 459 D N 1.655 122.084 120.400 0.049 0.000 2.221 459 D HA -0.151 4.484 4.640 -0.008 0.000 0.204 459 D C 1.843 178.154 176.300 0.019 0.000 0.982 459 D CA 1.428 55.458 54.000 0.049 0.000 0.857 459 D CB 0.038 40.895 40.800 0.094 0.000 0.934 459 D HN 0.588 nan 8.370 nan 0.000 0.475 460 T N -2.454 112.109 114.554 0.016 0.000 3.014 460 T HA -0.019 4.326 4.350 -0.008 0.000 0.263 460 T C 1.913 176.598 174.700 -0.025 0.000 1.078 460 T CA 0.494 62.598 62.100 0.006 0.000 1.135 460 T CB -0.013 68.865 68.868 0.017 0.000 0.895 460 T HN 0.033 nan 8.240 nan 0.000 0.480 461 Q N 0.341 120.120 119.800 -0.035 0.000 2.187 461 Q HA 0.135 4.470 4.340 -0.008 0.000 0.199 461 Q C 2.545 178.468 176.000 -0.127 0.000 0.957 461 Q CA 0.667 56.434 55.803 -0.059 0.000 0.857 461 Q CB -0.039 28.675 28.738 -0.039 0.000 0.929 461 Q HN 0.487 nan 8.270 nan 0.000 0.453 462 R N -0.186 120.220 120.500 -0.157 0.000 2.075 462 R HA -0.115 4.220 4.340 -0.008 0.000 0.232 462 R C 2.331 178.340 176.300 -0.486 0.000 1.126 462 R CA 1.609 57.510 56.100 -0.333 0.000 0.963 462 R CB -0.192 29.957 30.300 -0.252 0.000 0.858 462 R HN 0.143 nan 8.270 nan 0.000 0.435 463 S N -0.083 115.501 115.700 -0.193 0.000 2.481 463 S HA -0.038 4.427 4.470 -0.008 0.000 0.231 463 S C 1.469 176.036 174.600 -0.056 0.000 0.996 463 S CA 0.647 58.813 58.200 -0.056 0.000 0.942 463 S CB -0.010 63.217 63.200 0.045 0.000 0.768 463 S HN 0.276 nan 8.310 nan 0.000 0.520 464 E N 1.690 121.834 120.200 -0.092 0.000 2.072 464 E HA 0.081 4.426 4.350 -0.008 0.000 0.190 464 E C 2.019 178.569 176.600 -0.084 0.000 0.982 464 E CA 0.853 57.217 56.400 -0.060 0.000 0.803 464 E CB -0.537 29.134 29.700 -0.049 0.000 0.755 464 E HN 0.561 nan 8.360 nan 0.000 0.453 465 L N 0.025 121.144 121.223 -0.173 0.000 2.201 465 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 465 L C 2.293 179.103 176.870 -0.101 0.000 1.105 465 L CA 0.831 55.572 54.840 -0.165 0.000 0.775 465 L CB -0.464 41.447 42.059 -0.246 0.000 0.913 465 L HN 0.129 nan 8.230 nan 0.000 0.440 466 Y N 0.074 120.333 120.300 -0.068 0.000 2.242 466 Y HA -0.151 4.395 4.550 -0.008 0.000 0.291 466 Y C 2.665 178.534 175.900 -0.052 0.000 1.137 466 Y CA 0.547 58.598 58.100 -0.081 0.000 1.181 466 Y CB -1.069 37.333 38.460 -0.097 0.000 0.989 466 Y HN 0.104 nan 8.280 nan 0.000 0.527 467 A N 0.172 123.059 122.820 0.111 0.000 1.908 467 A HA -0.218 4.097 4.320 -0.008 0.000 0.218 467 A C 2.254 179.875 177.584 0.062 0.000 1.181 467 A CA 1.889 53.965 52.037 0.065 0.000 0.627 467 A CB -0.515 18.507 19.000 0.037 0.000 0.818 467 A HN 0.405 nan 8.150 nan 0.000 0.445 468 K N -0.556 119.870 120.400 0.044 0.000 2.103 468 K HA 0.045 4.360 4.320 -0.008 0.000 0.204 468 K C 2.329 178.976 176.600 0.079 0.000 1.052 468 K CA 0.888 57.204 56.287 0.047 0.000 0.945 468 K CB -0.281 32.229 32.500 0.017 0.000 0.722 468 K HN 0.428 nan 8.250 nan 0.000 0.443 469 A N 1.811 124.669 122.820 0.062 0.000 1.908 469 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 469 A C 1.936 179.679 177.584 0.264 0.000 1.181 469 A CA 1.500 53.594 52.037 0.095 0.000 0.627 469 A CB -0.290 18.637 19.000 -0.121 0.000 0.818 469 A HN 0.201 nan 8.150 nan 0.000 0.445 470 E N -0.258 120.050 120.200 0.179 0.000 2.106 470 E HA -0.199 4.147 4.350 -0.008 0.000 0.192 470 E C 2.208 178.891 176.600 0.138 0.000 0.984 470 E CA 1.348 57.839 56.400 0.152 0.000 0.806 470 E CB -0.280 29.468 29.700 0.079 0.000 0.750 470 E HN 0.795 nan 8.360 nan 0.000 0.458 471 Q N 0.299 120.173 119.800 0.123 0.000 2.119 471 Q HA -0.194 4.141 4.340 -0.008 0.000 0.201 471 Q C 2.167 178.248 176.000 0.136 0.000 0.972 471 Q CA 1.253 57.125 55.803 0.115 0.000 0.847 471 Q CB -0.082 28.709 28.738 0.088 0.000 0.903 471 Q HN 0.101 nan 8.270 nan 0.000 0.433 472 Q N 0.988 120.891 119.800 0.170 0.000 2.084 472 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 472 Q C 1.760 177.874 176.000 0.191 0.000 0.978 472 Q CA 1.340 57.268 55.803 0.208 0.000 0.844 472 Q CB -0.144 28.766 28.738 0.286 0.000 0.898 472 Q HN 0.386 nan 8.270 nan 0.000 0.426 473 L N 0.091 121.401 121.223 0.145 0.000 2.093 473 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 473 L C 2.032 178.864 176.870 -0.064 0.000 1.085 473 L CA 1.492 56.280 54.840 -0.088 0.000 0.755 473 L CB -0.420 41.511 42.059 -0.212 0.000 0.904 473 L HN 0.358 nan 8.230 nan 0.000 0.435 474 D N 0.144 120.571 120.400 0.045 0.000 2.117 474 D HA -0.204 4.431 4.640 -0.008 0.000 0.197 474 D C 2.182 178.539 176.300 0.095 0.000 0.987 474 D CA 1.386 55.450 54.000 0.107 0.000 0.829 474 D CB 0.184 41.111 40.800 0.210 0.000 0.961 474 D HN 0.048 nan 8.370 nan 0.000 0.460 475 K N -0.256 120.204 120.400 0.101 0.000 2.057 475 K HA -0.090 4.225 4.320 -0.008 0.000 0.206 475 K C 1.264 177.903 176.600 0.064 0.000 1.050 475 K CA 1.320 57.662 56.287 0.091 0.000 0.935 475 K CB 0.088 32.649 32.500 0.102 0.000 0.715 475 K HN 0.202 nan 8.250 nan 0.000 0.439 476 D N 0.246 120.686 120.400 0.067 0.000 2.363 476 D HA -0.024 4.612 4.640 -0.008 0.000 0.220 476 D C 0.026 176.324 176.300 -0.002 0.000 0.994 476 D CA 0.458 54.501 54.000 0.071 0.000 0.890 476 D CB 0.162 41.086 40.800 0.207 0.000 0.906 476 D HN -0.106 nan 8.370 nan 0.000 0.530 477 S N -0.197 115.475 115.700 -0.046 0.000 3.559 477 S HA -0.266 4.200 4.470 -0.008 0.000 0.369 477 S C 1.408 175.933 174.600 -0.126 0.000 0.987 477 S CA 0.264 58.411 58.200 -0.088 0.000 1.187 477 S CB -1.011 62.137 63.200 -0.086 0.000 0.914 477 S HN 0.527 nan 8.310 nan 0.000 0.480 478 A N 0.242 122.915 122.820 -0.245 0.000 1.933 478 A HA 0.234 4.549 4.320 -0.008 0.000 0.218 478 A C 0.975 178.409 177.584 -0.251 0.000 1.175 478 A CA 1.453 53.283 52.037 -0.344 0.000 0.628 478 A CB -0.394 18.078 19.000 -0.881 0.000 0.814 478 A HN 1.016 nan 8.150 nan 0.000 0.444 479 I N -4.950 115.474 120.570 -0.243 0.000 3.206 479 I HA 0.678 4.843 4.170 -0.008 0.000 0.313 479 I C -1.046 175.068 176.117 -0.005 0.000 1.103 479 I CA -1.358 59.877 61.300 -0.108 0.000 0.985 479 I CB 2.252 40.115 38.000 -0.229 0.000 1.240 479 I HN -0.223 nan 8.210 nan 0.000 0.464 480 V N 2.800 122.800 119.914 0.142 0.000 2.328 480 V HA 0.434 4.549 4.120 -0.008 0.000 0.278 480 V C -2.327 173.908 176.094 0.236 0.000 1.021 480 V CA -1.505 60.917 62.300 0.203 0.000 0.838 480 V CB 0.832 32.871 31.823 0.360 0.000 0.999 480 V HN 0.618 nan 8.190 nan 0.000 0.447 481 P HA 0.366 nan 4.420 nan 0.000 0.278 481 P C 0.288 177.686 177.300 0.165 0.000 1.238 481 P CA -0.053 63.131 63.100 0.140 0.000 0.794 481 P CB 1.909 33.642 31.700 0.055 0.000 0.955 482 V N 1.342 121.317 119.914 0.101 0.000 3.001 482 V HA 0.206 4.321 4.120 -0.008 0.000 0.228 482 V C -0.010 176.139 176.094 0.093 0.000 1.204 482 V CA 1.029 63.404 62.300 0.126 0.000 1.247 482 V CB -0.643 31.260 31.823 0.134 0.000 1.093 482 V HN 0.594 nan 8.190 nan 0.000 0.504 483 Y N -2.090 118.194 120.300 -0.027 0.000 2.655 483 Y HA 0.767 5.312 4.550 -0.008 0.000 0.336 483 Y C -1.635 174.193 175.900 -0.119 0.000 1.154 483 Y CA -2.550 55.451 58.100 -0.164 0.000 1.055 483 Y CB 0.682 39.099 38.460 -0.071 0.000 1.295 483 Y HN 0.079 nan 8.280 nan 0.000 0.465 484 Y N 1.194 121.770 120.300 0.460 0.000 2.326 484 Y HA 0.422 4.968 4.550 -0.008 0.000 0.337 484 Y C -0.559 175.735 175.900 0.657 0.000 1.023 484 Y CA -1.233 57.120 58.100 0.423 0.000 1.143 484 Y CB 0.134 38.754 38.460 0.267 0.000 1.183 484 Y HN 0.460 nan 8.280 nan 0.000 0.485 485 Y N 1.913 122.546 120.300 0.555 0.000 2.457 485 Y HA 0.294 4.839 4.550 -0.008 0.000 0.341 485 Y C 0.565 176.702 175.900 0.394 0.000 1.240 485 Y CA -1.261 57.138 58.100 0.499 0.000 1.437 485 Y CB 0.257 39.013 38.460 0.493 0.000 1.328 485 Y HN 0.403 nan 8.280 nan 0.000 0.588 486 V N 0.353 120.500 119.914 0.389 0.000 2.630 486 V HA 0.418 4.533 4.120 -0.008 0.000 0.305 486 V C -0.113 176.089 176.094 0.180 0.000 1.046 486 V CA -1.312 61.120 62.300 0.221 0.000 0.934 486 V CB 1.714 33.564 31.823 0.045 0.000 1.003 486 V HN 0.853 nan 8.190 nan 0.000 0.451 487 N N 2.832 121.541 118.700 0.016 0.000 2.469 487 N HA 0.537 5.272 4.740 -0.008 0.000 0.239 487 N C -0.309 175.113 175.510 -0.147 0.000 1.053 487 N CA -0.199 52.682 53.050 -0.281 0.000 0.937 487 N CB 0.966 39.133 38.487 -0.532 0.000 1.163 487 N HN 1.111 nan 8.380 nan 0.000 0.509 488 A N 4.147 126.889 122.820 -0.131 0.000 2.303 488 A HA 0.623 4.938 4.320 -0.008 0.000 0.320 488 A C -0.371 177.154 177.584 -0.098 0.000 1.192 488 A CA -0.703 51.294 52.037 -0.066 0.000 0.821 488 A CB 0.702 19.668 19.000 -0.057 0.000 1.188 488 A HN 0.926 nan 8.150 nan 0.000 0.492 489 R N 1.474 121.906 120.500 -0.115 0.000 2.752 489 R HA 0.689 5.024 4.340 -0.008 0.000 0.271 489 R C -1.786 174.346 176.300 -0.280 0.000 1.026 489 R CA -0.962 55.020 56.100 -0.197 0.000 0.901 489 R CB 0.956 31.114 30.300 -0.236 0.000 1.243 489 R HN 0.408 nan 8.270 nan 0.000 0.463 490 L N 1.870 122.844 121.223 -0.414 0.000 2.265 490 L HA 0.510 4.845 4.340 -0.008 0.000 0.288 490 L C -0.722 175.838 176.870 -0.516 0.000 1.058 490 L CA -1.075 53.391 54.840 -0.623 0.000 0.809 490 L CB 1.636 42.901 42.059 -1.324 0.000 1.179 490 L HN 0.356 nan 8.230 nan 0.000 0.429 491 V N 3.813 123.491 119.914 -0.394 0.000 2.444 491 V HA 0.295 4.410 4.120 -0.008 0.000 0.294 491 V C 0.110 176.031 176.094 -0.287 0.000 1.022 491 V CA -1.239 60.842 62.300 -0.364 0.000 0.850 491 V CB 1.647 33.098 31.823 -0.621 0.000 0.992 491 V HN 0.580 nan 8.190 nan 0.000 0.426 492 K N 5.975 126.153 120.400 -0.371 0.000 2.550 492 K HA 0.062 4.377 4.320 -0.008 0.000 0.280 492 K C -1.474 174.680 176.600 -0.743 0.000 0.987 492 K CA -1.390 54.390 56.287 -0.845 0.000 1.048 492 K CB 0.625 32.036 32.500 -1.815 0.000 0.879 492 K HN 0.353 nan 8.250 nan 0.000 0.491 493 P HA -0.116 nan 4.420 nan 0.000 0.228 493 P C 0.574 177.757 177.300 -0.194 0.000 1.151 493 P CA 1.106 64.034 63.100 -0.287 0.000 0.770 493 P CB -0.127 31.493 31.700 -0.133 0.000 0.786 494 W N -1.530 119.638 121.300 -0.219 0.000 3.278 494 W HA 0.388 5.044 4.660 -0.006 0.000 0.308 494 W C -0.422 175.983 176.519 -0.189 0.000 1.253 494 W CA -0.435 56.784 57.345 -0.211 0.000 1.759 494 W CB -1.076 28.117 29.460 -0.446 0.000 1.093 494 W HN -0.399 nan 8.180 nan 0.000 0.648 495 V N 3.337 123.087 119.914 -0.274 0.000 2.356 495 V HA 0.537 4.652 4.120 -0.008 0.000 0.258 495 V C 1.005 176.933 176.094 -0.277 0.000 1.065 495 V CA -0.191 61.970 62.300 -0.232 0.000 0.935 495 V CB -0.266 31.385 31.823 -0.286 0.000 1.061 495 V HN 0.228 nan 8.190 nan 0.000 0.484 496 G N 2.772 111.263 108.800 -0.514 0.000 2.504 496 G HA2 0.529 4.485 3.960 -0.008 0.000 0.288 496 G HA3 0.529 4.485 3.960 -0.008 0.000 0.288 496 G C 0.919 175.300 174.900 -0.865 0.000 1.182 496 G CA 0.150 44.695 45.100 -0.926 0.000 0.894 496 G HN 1.473 nan 8.290 nan 0.000 0.521 497 G N -1.414 107.127 108.800 -0.433 0.000 2.179 497 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.260 497 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.260 497 G C 0.194 175.108 174.900 0.023 0.000 0.977 497 G CA 0.738 45.818 45.100 -0.032 0.000 0.641 497 G HN 1.040 nan 8.290 nan 0.000 0.533 498 Y N 2.729 122.967 120.300 -0.104 0.000 2.556 498 Y HA 0.451 4.997 4.550 -0.007 0.000 0.352 498 Y C 1.834 177.707 175.900 -0.045 0.000 1.006 498 Y CA 0.625 58.681 58.100 -0.074 0.000 1.277 498 Y CB 0.850 39.243 38.460 -0.112 0.000 1.136 498 Y HN 0.226 nan 8.280 nan 0.000 0.523 499 T N 0.240 114.585 114.554 -0.348 0.000 3.051 499 T HA 0.182 4.528 4.350 -0.008 0.000 0.255 499 T C 1.612 176.145 174.700 -0.279 0.000 1.085 499 T CA 0.430 62.404 62.100 -0.211 0.000 1.109 499 T CB -0.137 68.660 68.868 -0.119 0.000 0.921 499 T HN 1.053 nan 8.240 nan 0.000 0.488 500 G N 1.782 110.241 108.800 -0.569 0.000 2.155 500 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.257 500 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.257 500 G C 0.730 175.508 174.900 -0.204 0.000 0.983 500 G CA 0.618 45.492 45.100 -0.376 0.000 0.676 500 G HN 0.566 nan 8.290 nan 0.000 0.528 501 K N -0.221 120.074 120.400 -0.175 0.000 2.400 501 K HA 0.096 4.411 4.320 -0.008 0.000 0.194 501 K C 0.519 177.068 176.600 -0.086 0.000 1.033 501 K CA 0.432 56.659 56.287 -0.101 0.000 1.021 501 K CB 0.261 32.723 32.500 -0.064 0.000 0.808 501 K HN 0.368 nan 8.250 nan 0.000 0.505 502 D N 1.106 121.449 120.400 -0.095 0.000 2.359 502 D HA 0.065 4.700 4.640 -0.008 0.000 0.230 502 D C -1.882 174.419 176.300 0.001 0.000 1.118 502 D CA -2.569 51.401 54.000 -0.050 0.000 0.844 502 D CB 1.507 42.290 40.800 -0.030 0.000 1.059 502 D HN -0.129 nan 8.370 nan 0.000 0.493 503 P HA 0.005 nan 4.420 nan 0.000 0.237 503 P C 1.255 178.686 177.300 0.219 0.000 1.178 503 P CA 0.385 63.579 63.100 0.157 0.000 0.766 503 P CB 0.296 32.121 31.700 0.209 0.000 0.876 504 L N -0.767 120.533 121.223 0.127 0.000 2.492 504 L HA 0.055 4.391 4.340 -0.008 0.000 0.223 504 L C 0.708 177.687 176.870 0.182 0.000 1.132 504 L CA 0.511 55.430 54.840 0.131 0.000 0.850 504 L CB -1.123 40.978 42.059 0.069 0.000 0.966 504 L HN -0.016 nan 8.230 nan 0.000 0.454 505 D N 0.976 121.440 120.400 0.106 0.000 2.772 505 D HA -0.252 4.383 4.640 -0.008 0.000 0.233 505 D C 0.010 176.287 176.300 -0.038 0.000 1.143 505 D CA 0.465 54.466 54.000 0.002 0.000 0.700 505 D CB -1.413 39.360 40.800 -0.045 0.000 1.076 505 D HN 0.440 nan 8.370 nan 0.000 0.430 506 N N 0.900 119.569 118.700 -0.051 0.000 2.968 506 N HA 0.091 4.826 4.740 -0.008 0.000 0.271 506 N C 0.130 175.464 175.510 -0.293 0.000 1.174 506 N CA -0.571 52.368 53.050 -0.185 0.000 1.096 506 N CB 0.344 38.769 38.487 -0.103 0.000 1.403 506 N HN 0.254 nan 8.380 nan 0.000 0.522 507 I N 2.506 122.934 120.570 -0.236 0.000 2.533 507 I HA -0.026 4.140 4.170 -0.008 0.000 0.284 507 I C -0.168 175.780 176.117 -0.282 0.000 1.109 507 I CA 0.196 61.413 61.300 -0.139 0.000 1.412 507 I CB -0.342 37.641 38.000 -0.028 0.000 1.396 507 I HN 0.259 nan 8.210 nan 0.000 0.543 508 Y N 4.807 125.133 120.300 0.044 0.000 2.334 508 Y HA 0.240 4.785 4.550 -0.008 0.000 0.336 508 Y C 1.154 177.092 175.900 0.065 0.000 0.960 508 Y CA -0.690 57.443 58.100 0.055 0.000 1.164 508 Y CB 1.335 39.833 38.460 0.064 0.000 1.155 508 Y HN 0.281 nan 8.280 nan 0.000 0.478 509 V N 3.327 123.331 119.914 0.149 0.000 2.568 509 V HA -0.328 3.787 4.120 -0.008 0.000 0.253 509 V C 2.216 178.453 176.094 0.239 0.000 1.072 509 V CA 2.229 64.573 62.300 0.072 0.000 1.084 509 V CB -0.484 31.201 31.823 -0.230 0.000 0.676 509 V HN 0.837 nan 8.190 nan 0.000 0.469 510 K N 0.359 120.977 120.400 0.363 0.000 2.281 510 K HA -0.202 4.114 4.320 -0.008 0.000 0.203 510 K C 1.284 178.005 176.600 0.201 0.000 1.046 510 K CA 1.860 58.315 56.287 0.280 0.000 0.938 510 K CB -0.341 32.240 32.500 0.135 0.000 0.737 510 K HN 0.430 nan 8.250 nan 0.000 0.458 511 N N 0.576 119.398 118.700 0.203 0.000 2.280 511 N HA 0.160 4.896 4.740 -0.008 0.000 0.192 511 N C 0.405 176.040 175.510 0.207 0.000 1.109 511 N CA 0.203 53.364 53.050 0.186 0.000 0.855 511 N CB 0.229 38.819 38.487 0.173 0.000 0.974 511 N HN 0.179 nan 8.380 nan 0.000 0.482 512 L N 0.132 121.464 121.223 0.181 0.000 2.472 512 L HA 0.435 4.771 4.340 -0.008 0.000 0.256 512 L C -0.581 176.425 176.870 0.225 0.000 1.111 512 L CA -1.061 53.847 54.840 0.113 0.000 0.800 512 L CB 0.593 42.678 42.059 0.043 0.000 1.286 512 L HN 0.107 nan 8.230 nan 0.000 0.479 513 Y N -1.665 118.694 120.300 0.099 0.000 2.573 513 Y HA 0.526 5.071 4.550 -0.008 0.000 0.328 513 Y C -1.359 174.615 175.900 0.123 0.000 1.170 513 Y CA -1.400 56.760 58.100 0.100 0.000 1.078 513 Y CB 0.590 39.101 38.460 0.085 0.000 1.341 513 Y HN 0.107 nan 8.280 nan 0.000 0.459 514 I N 4.532 125.266 120.570 0.274 0.000 2.304 514 I HA 0.331 4.496 4.170 -0.008 0.000 0.291 514 I C 0.182 176.488 176.117 0.314 0.000 1.018 514 I CA -1.046 60.411 61.300 0.262 0.000 1.260 514 I CB 0.889 39.031 38.000 0.237 0.000 1.390 514 I HN 0.660 nan 8.210 nan 0.000 0.475 515 I N 5.454 126.221 120.570 0.330 0.000 2.496 515 I HA 0.016 4.182 4.170 -0.008 0.000 0.285 515 I C 0.832 177.119 176.117 0.284 0.000 1.080 515 I CA -0.504 60.986 61.300 0.316 0.000 1.404 515 I CB 0.423 38.598 38.000 0.291 0.000 1.403 515 I HN 0.449 nan 8.210 nan 0.000 0.539 516 K N 7.849 128.355 120.400 0.177 0.000 2.489 516 K HA 0.043 4.358 4.320 -0.008 0.000 0.278 516 K C -0.321 176.356 176.600 0.128 0.000 1.000 516 K CA 0.694 57.030 56.287 0.082 0.000 1.012 516 K CB 0.268 32.778 32.500 0.017 0.000 0.903 516 K HN 0.707 nan 8.250 nan 0.000 0.485 517 H N 0.000 118.997 119.070 -0.122 0.000 2.539 517 H HA 0.000 4.551 4.556 -0.007 0.000 0.296 517 H CA 0.000 55.965 56.048 -0.138 0.000 1.023 517 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496