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 1wb1_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMDFKNINL GIFGHIDHGK TTLSKVLTEI AXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGFSAFKLEN YRITLVDAPG HADLIRAVVS AADIIDLALI VVDAKEGPKT DATA SEQUENCE QTGEHMLILD HFNIPIIVVI TKSDNAGTEE IKRTEMIMKS ILQSTHNLKN DATA SEQUENCE SSIIPISAKT GFGVDELKNL IITTLNNAEI IRNTESYFKM PLDHAFPIKG DATA SEQUENCE AGTVVTGTIN KGIVKVGDEL KVLPINMSTK VRSIQYFKES VMEAKAGDRV DATA SEQUENCE GMAIQGVDAK QIYRGXILTS KDTKLQTVDK IVAKIKISDI FKYNLTPKMK DATA SEQUENCE VHLNVGMLIV PAVAVPFKKV TFGKTEENII LNEVISGNEX YXAFELEEKV DATA SEQUENCE LAEVGDRVLI TRLDLPPTTL RIXGHGLIEE FKPIKDLNIK KEVLREGKVK DATA SEQUENCE IDKGRTVIDG LAQSKVAAEK LIGEEISIEG KDIVGKIKGT FGTKGLLTAE DATA SEQUENCE FSGNVENRDK VILNRLRRWG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.358 177.300 0.096 0.000 1.155 -1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 -1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 0 H N 1.472 120.545 119.070 0.006 0.000 2.680 0 H HA 0.451 5.006 4.556 -0.001 0.000 0.260 0 H C 0.137 175.474 175.328 0.015 0.000 1.328 0 H CA -0.424 55.634 56.048 0.018 0.000 1.269 0 H CB 0.171 29.945 29.762 0.020 0.000 1.446 0 H HN 0.385 nan 8.280 nan 0.000 0.527 1 M N 4.325 123.770 119.600 -0.258 0.000 2.574 1 M HA 0.005 4.484 4.480 -0.001 0.000 0.349 1 M C -0.779 175.305 176.300 -0.359 0.000 1.735 1 M CA 0.243 55.383 55.300 -0.267 0.000 1.178 1 M CB -0.156 32.324 32.600 -0.200 0.000 2.070 1 M HN 0.589 nan 8.290 nan 0.000 0.460 2 D N 4.615 124.852 120.400 -0.272 0.000 2.339 2 D HA 0.256 4.896 4.640 -0.001 0.000 0.245 2 D C -0.486 175.743 176.300 -0.118 0.000 1.115 2 D CA 0.189 54.102 54.000 -0.145 0.000 0.917 2 D CB 0.612 41.366 40.800 -0.078 0.000 1.192 2 D HN 0.356 nan 8.370 nan 0.000 0.428 3 F N 0.651 120.499 119.950 -0.170 0.000 2.321 3 F HA 0.429 4.956 4.527 -0.001 0.000 0.318 3 F C 0.643 176.317 175.800 -0.209 0.000 1.129 3 F CA -0.373 57.521 58.000 -0.178 0.000 1.074 3 F CB 0.680 39.588 39.000 -0.153 0.000 1.432 3 F HN -0.034 nan 8.300 nan 0.000 0.502 4 K N 1.156 121.524 120.400 -0.052 0.000 2.553 4 K HA 0.281 4.601 4.320 -0.001 0.000 0.250 4 K C -1.735 174.813 176.600 -0.088 0.000 0.953 4 K CA -0.626 55.563 56.287 -0.163 0.000 0.800 4 K CB 0.652 32.910 32.500 -0.402 0.000 1.243 4 K HN 0.476 nan 8.250 nan 0.000 0.435 5 N N 5.705 124.359 118.700 -0.077 0.000 2.472 5 N HA 0.368 5.108 4.740 -0.001 0.000 0.277 5 N C -0.371 175.131 175.510 -0.014 0.000 1.081 5 N CA -0.225 52.795 53.050 -0.051 0.000 0.973 5 N CB 0.916 39.339 38.487 -0.107 0.000 1.105 5 N HN 0.390 nan 8.380 nan 0.000 0.470 6 I N 1.082 121.670 120.570 0.029 0.000 2.894 6 I HA 0.333 4.503 4.170 -0.001 0.000 0.302 6 I C -0.610 175.542 176.117 0.060 0.000 1.188 6 I CA -0.762 60.570 61.300 0.053 0.000 1.014 6 I CB 1.941 40.000 38.000 0.098 0.000 1.242 6 I HN 0.316 nan 8.210 nan 0.000 0.430 7 N N 3.206 121.943 118.700 0.062 0.000 2.319 7 N HA 0.821 5.561 4.740 -0.001 0.000 0.305 7 N C -1.176 174.385 175.510 0.085 0.000 1.103 7 N CA -0.544 52.552 53.050 0.077 0.000 0.815 7 N CB 2.753 41.278 38.487 0.063 0.000 1.288 7 N HN 0.613 nan 8.380 nan 0.000 0.493 8 L N -0.033 121.251 121.223 0.103 0.000 2.464 8 L HA 0.841 5.181 4.340 -0.001 0.000 0.266 8 L C -0.497 176.421 176.870 0.079 0.000 0.965 8 L CA -0.517 54.391 54.840 0.112 0.000 0.833 8 L CB 1.742 43.883 42.059 0.137 0.000 1.296 8 L HN 0.590 nan 8.230 nan 0.000 0.405 9 G N 4.734 113.581 108.800 0.078 0.000 2.367 9 G HA2 0.559 4.519 3.960 -0.001 0.000 0.314 9 G HA3 0.559 4.519 3.960 -0.001 0.000 0.314 9 G C -0.564 174.193 174.900 -0.239 0.000 1.130 9 G CA -0.501 44.504 45.100 -0.158 0.000 0.864 9 G HN 0.454 nan 8.290 nan 0.000 0.486 10 I N 2.721 123.018 120.570 -0.455 0.000 2.523 10 I HA 0.274 4.444 4.170 -0.001 0.000 0.281 10 I C -0.538 175.351 176.117 -0.380 0.000 1.126 10 I CA -0.948 60.192 61.300 -0.266 0.000 1.187 10 I CB -0.690 37.217 38.000 -0.155 0.000 1.478 10 I HN 0.181 nan 8.210 nan 0.000 0.522 11 F N 2.284 122.187 119.950 -0.078 0.000 2.378 11 F HA 0.743 5.270 4.527 -0.001 0.000 0.319 11 F C 1.246 176.888 175.800 -0.264 0.000 1.155 11 F CA -0.135 57.706 58.000 -0.265 0.000 1.157 11 F CB 1.159 40.015 39.000 -0.240 0.000 1.252 11 F HN 0.461 nan 8.300 nan 0.000 0.550 12 G N -0.363 108.262 108.800 -0.291 0.000 2.347 12 G HA2 0.231 4.191 3.960 -0.001 0.000 0.303 12 G HA3 0.231 4.191 3.960 -0.001 0.000 0.303 12 G C -2.208 172.681 174.900 -0.018 0.000 1.481 12 G CA -1.220 43.868 45.100 -0.020 0.000 0.914 12 G HN 0.880 nan 8.290 nan 0.000 0.638 13 H N 0.095 119.129 119.070 -0.060 0.000 2.690 13 H HA 0.539 5.094 4.556 -0.001 0.000 0.365 13 H C 1.286 176.456 175.328 -0.263 0.000 1.142 13 H CA 0.095 55.984 56.048 -0.265 0.000 1.417 13 H CB 0.847 30.240 29.762 -0.615 0.000 1.446 13 H HN 0.670 nan 8.280 nan 0.000 0.599 14 I N 2.973 123.014 120.570 -0.883 0.000 2.880 14 I HA -0.214 3.956 4.170 -0.001 0.000 0.296 14 I C 0.288 176.277 176.117 -0.213 0.000 1.220 14 I CA 1.234 62.259 61.300 -0.458 0.000 1.435 14 I CB 0.109 37.838 38.000 -0.450 0.000 1.339 14 I HN 1.054 nan 8.210 nan 0.000 0.583 15 D N 2.885 123.251 120.400 -0.057 0.000 2.978 15 D HA -0.284 4.355 4.640 -0.001 0.000 0.205 15 D C 1.046 177.440 176.300 0.157 0.000 1.093 15 D CA 1.721 55.747 54.000 0.043 0.000 1.006 15 D CB -1.014 39.817 40.800 0.051 0.000 1.116 15 D HN 0.845 nan 8.370 nan 0.000 0.419 16 H N -1.271 117.824 119.070 0.041 0.000 2.421 16 H HA 0.116 4.672 4.556 -0.001 0.000 0.298 16 H C 1.913 177.252 175.328 0.018 0.000 1.087 16 H CA 1.049 57.125 56.048 0.048 0.000 1.330 16 H CB 0.226 30.030 29.762 0.070 0.000 1.388 16 H HN 0.344 nan 8.280 nan 0.000 0.526 17 G N -0.447 108.424 108.800 0.119 0.000 2.276 17 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.177 17 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.177 17 G C 0.822 175.734 174.900 0.020 0.000 1.017 17 G CA 0.076 45.203 45.100 0.045 0.000 0.750 17 G HN 0.195 nan 8.290 nan 0.000 0.506 18 K N 0.212 120.625 120.400 0.022 0.000 2.000 18 K HA -0.128 4.192 4.320 -0.001 0.000 0.218 18 K C 2.615 179.194 176.600 -0.035 0.000 1.053 18 K CA 2.261 58.539 56.287 -0.016 0.000 0.946 18 K CB -0.437 32.042 32.500 -0.035 0.000 0.723 18 K HN 0.324 nan 8.250 nan 0.000 0.446 19 T N 0.759 115.294 114.554 -0.030 0.000 2.452 19 T HA -0.218 4.131 4.350 -0.001 0.000 0.251 19 T C 1.890 176.563 174.700 -0.044 0.000 1.232 19 T CA 2.336 64.414 62.100 -0.037 0.000 1.226 19 T CB -0.819 68.032 68.868 -0.028 0.000 0.864 19 T HN 0.346 nan 8.240 nan 0.000 0.399 20 T N 2.657 117.191 114.554 -0.033 0.000 2.522 20 T HA -0.269 4.080 4.350 -0.001 0.000 0.253 20 T C 1.812 176.481 174.700 -0.053 0.000 1.218 20 T CA 1.934 64.012 62.100 -0.037 0.000 1.155 20 T CB -1.018 67.835 68.868 -0.024 0.000 0.855 20 T HN 0.212 nan 8.240 nan 0.000 0.435 21 L N 1.560 122.754 121.223 -0.047 0.000 2.012 21 L HA -0.312 4.027 4.340 -0.001 0.000 0.236 21 L C 2.662 179.465 176.870 -0.111 0.000 1.099 21 L CA 3.066 57.869 54.840 -0.063 0.000 0.821 21 L CB -1.099 40.932 42.059 -0.047 0.000 0.918 21 L HN 0.552 nan 8.230 nan 0.000 0.445 22 S N -1.440 114.188 115.700 -0.119 0.000 2.392 22 S HA -0.307 4.163 4.470 -0.001 0.000 0.232 22 S C 1.963 176.457 174.600 -0.178 0.000 1.041 22 S CA 1.710 59.808 58.200 -0.171 0.000 1.026 22 S CB -0.767 62.363 63.200 -0.116 0.000 0.845 22 S HN 0.538 nan 8.310 nan 0.000 0.465 23 K N 0.642 120.971 120.400 -0.118 0.000 2.026 23 K HA 0.008 4.327 4.320 -0.001 0.000 0.208 23 K C 2.055 178.583 176.600 -0.120 0.000 1.048 23 K CA 1.532 57.758 56.287 -0.101 0.000 0.929 23 K CB -0.540 31.918 32.500 -0.069 0.000 0.713 23 K HN 0.290 nan 8.250 nan 0.000 0.439 24 V N 1.636 121.481 119.914 -0.115 0.000 2.913 24 V HA -0.175 3.945 4.120 -0.001 0.000 0.260 24 V C 1.930 177.922 176.094 -0.170 0.000 1.098 24 V CA 1.292 63.527 62.300 -0.107 0.000 1.121 24 V CB -0.335 31.444 31.823 -0.074 0.000 0.714 24 V HN 0.257 nan 8.190 nan 0.000 0.487 25 L N -1.288 119.755 121.223 -0.298 0.000 2.307 25 L HA 0.005 4.345 4.340 -0.001 0.000 0.211 25 L C 2.242 178.713 176.870 -0.665 0.000 1.099 25 L CA 1.179 55.664 54.840 -0.591 0.000 0.816 25 L CB -0.216 41.283 42.059 -0.933 0.000 0.952 25 L HN 0.311 nan 8.230 nan 0.000 0.455 26 T N -1.404 112.919 114.554 -0.384 0.000 3.234 26 T HA -0.066 4.283 4.350 -0.001 0.000 0.235 26 T C 1.569 176.235 174.700 -0.057 0.000 0.971 26 T CA 0.541 62.540 62.100 -0.168 0.000 1.292 26 T CB -0.023 68.781 68.868 -0.107 0.000 0.994 26 T HN 0.358 nan 8.240 nan 0.000 0.412 27 E N 1.664 121.822 120.200 -0.070 0.000 2.108 27 E HA -0.206 4.143 4.350 -0.001 0.000 0.203 27 E C 1.991 178.572 176.600 -0.032 0.000 1.022 27 E CA 1.722 58.093 56.400 -0.049 0.000 0.823 27 E CB -0.715 28.952 29.700 -0.055 0.000 0.744 27 E HN 0.492 nan 8.360 nan 0.000 0.456 28 I N 1.200 121.748 120.570 -0.036 0.000 2.546 28 I HA -0.048 4.121 4.170 -0.001 0.000 0.255 28 I C 1.667 177.789 176.117 0.009 0.000 1.163 28 I CA 0.500 61.789 61.300 -0.017 0.000 1.457 28 I CB -0.253 37.733 38.000 -0.023 0.000 1.092 28 I HN 0.219 nan 8.210 nan 0.000 0.434 51 F N 1.089 120.998 119.950 -0.067 0.000 2.575 51 F HA 0.942 5.469 4.527 -0.001 0.000 0.330 51 F C 0.270 176.065 175.800 -0.009 0.000 1.056 51 F CA -2.587 55.406 58.000 -0.012 0.000 0.964 51 F CB 1.535 40.533 39.000 -0.003 0.000 1.258 51 F HN 0.226 nan 8.300 nan 0.000 0.484 52 S N -0.310 115.535 115.700 0.243 0.000 2.583 52 S HA 0.743 5.212 4.470 -0.001 0.000 0.294 52 S C -1.205 173.537 174.600 0.237 0.000 1.121 52 S CA -0.587 57.704 58.200 0.151 0.000 0.910 52 S CB 1.737 64.991 63.200 0.091 0.000 1.102 52 S HN 1.022 nan 8.310 nan 0.000 0.451 53 A N 2.352 125.322 122.820 0.249 0.000 2.569 53 A HA 1.046 5.366 4.320 -0.001 0.000 0.290 53 A C -1.700 176.197 177.584 0.521 0.000 1.136 53 A CA -0.949 51.334 52.037 0.411 0.000 0.710 53 A CB 1.293 20.538 19.000 0.409 0.000 1.303 53 A HN 1.471 nan 8.150 nan 0.000 0.413 54 F N -1.023 119.022 119.950 0.158 0.000 2.651 54 F HA 0.574 5.101 4.527 -0.001 0.000 0.327 54 F C -0.727 175.182 175.800 0.181 0.000 1.133 54 F CA -0.971 57.110 58.000 0.136 0.000 1.076 54 F CB 0.935 39.986 39.000 0.085 0.000 1.315 54 F HN 0.457 nan 8.300 nan 0.000 0.499 55 K N 4.090 124.597 120.400 0.178 0.000 2.185 55 K HA 0.634 4.954 4.320 -0.001 0.000 0.271 55 K C -0.952 175.686 176.600 0.063 0.000 1.013 55 K CA -0.656 55.721 56.287 0.150 0.000 0.943 55 K CB 1.512 34.226 32.500 0.358 0.000 0.998 55 K HN 0.693 nan 8.250 nan 0.000 0.468 56 L N 2.739 123.975 121.223 0.021 0.000 2.471 56 L HA 0.165 4.504 4.340 -0.001 0.000 0.263 56 L C -0.332 176.569 176.870 0.052 0.000 0.985 56 L CA -0.370 54.475 54.840 0.008 0.000 0.868 56 L CB 1.438 43.441 42.059 -0.094 0.000 1.203 56 L HN 0.896 nan 8.230 nan 0.000 0.429 57 E N 4.889 125.106 120.200 0.028 0.000 2.359 57 E HA -0.329 4.021 4.350 -0.001 0.000 0.157 57 E C 0.748 177.325 176.600 -0.039 0.000 1.718 57 E CA 1.045 57.441 56.400 -0.006 0.000 0.620 57 E CB -0.379 29.331 29.700 0.016 0.000 1.057 57 E HN 0.974 nan 8.360 nan 0.000 0.322 58 N N 0.761 119.282 118.700 -0.299 0.000 2.967 58 N HA -0.253 4.487 4.740 -0.001 0.000 0.218 58 N C -1.199 174.025 175.510 -0.477 0.000 0.870 58 N CA 1.981 54.655 53.050 -0.625 0.000 1.030 58 N CB -1.180 37.048 38.487 -0.431 0.000 1.027 58 N HN 0.400 nan 8.380 nan 0.000 0.603 59 Y N 1.786 121.952 120.300 -0.222 0.000 2.326 59 Y HA 0.421 4.971 4.550 -0.001 0.000 0.337 59 Y C 1.158 177.046 175.900 -0.020 0.000 1.023 59 Y CA -0.435 57.598 58.100 -0.111 0.000 1.143 59 Y CB 1.049 39.437 38.460 -0.121 0.000 1.183 59 Y HN 0.009 nan 8.280 nan 0.000 0.485 60 R N 5.712 126.308 120.500 0.160 0.000 2.346 60 R HA 0.442 4.782 4.340 -0.001 0.000 0.309 60 R C -1.107 175.207 176.300 0.024 0.000 1.119 60 R CA -0.238 55.931 56.100 0.115 0.000 1.112 60 R CB -0.250 30.051 30.300 0.003 0.000 1.132 60 R HN 0.749 nan 8.270 nan 0.000 0.538 61 I N 2.490 122.999 120.570 -0.101 0.000 2.720 61 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 61 I C 0.025 176.171 176.117 0.049 0.000 1.090 61 I CA -0.308 60.909 61.300 -0.140 0.000 1.384 61 I CB 1.694 39.359 38.000 -0.557 0.000 1.420 61 I HN 0.489 nan 8.210 nan 0.000 0.575 62 T N 5.199 119.837 114.554 0.141 0.000 3.089 62 T HA 0.312 4.661 4.350 -0.001 0.000 0.340 62 T C -0.369 174.455 174.700 0.206 0.000 1.008 62 T CA -0.633 61.606 62.100 0.231 0.000 1.096 62 T CB 0.432 69.439 68.868 0.232 0.000 1.024 62 T HN 0.135 nan 8.240 nan 0.000 0.477 63 L N 2.512 123.887 121.223 0.254 0.000 2.615 63 L HA 0.044 4.383 4.340 -0.001 0.000 0.284 63 L C 0.891 177.821 176.870 0.101 0.000 1.237 63 L CA 0.563 55.502 54.840 0.164 0.000 0.905 63 L CB 0.454 42.589 42.059 0.127 0.000 1.149 63 L HN 0.562 nan 8.230 nan 0.000 0.499 64 V N 4.587 124.530 119.914 0.048 0.000 2.759 64 V HA 0.209 4.329 4.120 -0.001 0.000 0.342 64 V C 0.219 176.296 176.094 -0.029 0.000 1.228 64 V CA -0.333 61.982 62.300 0.025 0.000 1.302 64 V CB 0.280 32.124 31.823 0.034 0.000 1.496 64 V HN 0.843 nan 8.190 nan 0.000 0.628 65 D N 1.757 122.132 120.400 -0.043 0.000 2.348 65 D HA 0.668 5.308 4.640 -0.001 0.000 0.249 65 D C -0.299 175.984 176.300 -0.027 0.000 1.110 65 D CA 0.315 54.258 54.000 -0.095 0.000 0.967 65 D CB 2.344 43.079 40.800 -0.108 0.000 1.139 65 D HN 0.473 nan 8.370 nan 0.000 0.466 66 A N 2.218 125.017 122.820 -0.034 0.000 2.549 66 A HA 0.483 4.803 4.320 -0.001 0.000 0.297 66 A C -2.167 175.420 177.584 0.005 0.000 1.061 66 A CA -0.931 51.117 52.037 0.019 0.000 0.690 66 A CB 2.022 21.047 19.000 0.042 0.000 1.287 66 A HN 0.410 nan 8.150 nan 0.000 0.402 67 P HA -0.029 nan 4.420 nan 0.000 0.215 67 P C 1.033 178.352 177.300 0.032 0.000 1.157 67 P CA 1.645 64.753 63.100 0.012 0.000 0.863 67 P CB 0.004 31.712 31.700 0.014 0.000 0.787 68 G N -1.204 107.627 108.800 0.052 0.000 2.539 68 G HA2 0.039 3.999 3.960 -0.001 0.000 0.258 68 G HA3 0.039 3.999 3.960 -0.001 0.000 0.258 68 G C 0.676 175.671 174.900 0.158 0.000 1.202 68 G CA 0.026 45.176 45.100 0.082 0.000 0.851 68 G HN 0.182 nan 8.290 nan 0.000 0.556 69 H N 1.792 120.902 119.070 0.066 0.000 2.253 69 H HA -0.130 4.425 4.556 -0.000 0.000 0.296 69 H C 2.667 178.039 175.328 0.074 0.000 1.067 69 H CA 2.749 58.859 56.048 0.103 0.000 1.245 69 H CB -0.471 29.309 29.762 0.030 0.000 1.364 69 H HN 0.471 nan 8.280 nan 0.000 0.494 70 A N -0.033 122.726 122.820 -0.101 0.000 2.032 70 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 70 A C 2.092 179.637 177.584 -0.065 0.000 1.165 70 A CA 2.022 53.958 52.037 -0.169 0.000 0.645 70 A CB -0.847 18.104 19.000 -0.082 0.000 0.807 70 A HN 0.694 nan 8.150 nan 0.000 0.453 71 D N -0.473 119.931 120.400 0.007 0.000 2.088 71 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 71 D C 1.799 178.138 176.300 0.065 0.000 0.983 71 D CA 1.582 55.602 54.000 0.033 0.000 0.846 71 D CB -0.193 40.638 40.800 0.050 0.000 0.992 71 D HN 0.267 nan 8.370 nan 0.000 0.448 72 L N 0.709 122.009 121.223 0.128 0.000 1.997 72 L HA -0.224 4.116 4.340 -0.001 0.000 0.216 72 L C 2.300 179.329 176.870 0.265 0.000 1.074 72 L CA 1.415 56.388 54.840 0.222 0.000 0.763 72 L CB -0.781 41.501 42.059 0.372 0.000 0.890 72 L HN 0.236 nan 8.230 nan 0.000 0.434 73 I N -0.666 120.006 120.570 0.171 0.000 2.094 73 I HA -0.460 3.709 4.170 -0.001 0.000 0.236 73 I C 2.658 178.827 176.117 0.087 0.000 1.016 73 I CA 1.875 63.217 61.300 0.070 0.000 1.294 73 I CB -0.638 37.284 38.000 -0.129 0.000 1.006 73 I HN 0.262 nan 8.210 nan 0.000 0.397 74 R N 0.814 121.336 120.500 0.036 0.000 2.185 74 R HA -0.190 4.150 4.340 -0.001 0.000 0.247 74 R C 2.360 178.683 176.300 0.040 0.000 1.159 74 R CA 1.487 57.604 56.100 0.029 0.000 0.988 74 R CB -0.609 29.693 30.300 0.004 0.000 0.871 74 R HN 0.536 nan 8.270 nan 0.000 0.458 75 A N 0.792 123.656 122.820 0.073 0.000 1.897 75 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 75 A C 2.387 180.014 177.584 0.071 0.000 1.181 75 A CA 1.154 53.234 52.037 0.072 0.000 0.620 75 A CB -0.412 18.645 19.000 0.094 0.000 0.821 75 A HN 0.093 nan 8.150 nan 0.000 0.443 76 V N 0.673 120.669 119.914 0.137 0.000 2.220 76 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 76 V C 2.741 178.740 176.094 -0.159 0.000 1.049 76 V CA 2.236 64.582 62.300 0.076 0.000 1.003 76 V CB -1.670 30.247 31.823 0.157 0.000 0.634 76 V HN 0.626 nan 8.190 nan 0.000 0.444 77 V N -1.078 118.776 119.914 -0.101 0.000 2.317 77 V HA -0.301 3.819 4.120 -0.001 0.000 0.251 77 V C 2.396 178.372 176.094 -0.196 0.000 1.065 77 V CA 2.841 65.026 62.300 -0.190 0.000 1.049 77 V CB -1.038 30.820 31.823 0.057 0.000 0.651 77 V HN 0.510 nan 8.190 nan 0.000 0.450 78 S N 0.571 116.212 115.700 -0.097 0.000 2.336 78 S HA 0.021 4.490 4.470 -0.001 0.000 0.214 78 S C 2.090 176.632 174.600 -0.097 0.000 1.032 78 S CA 1.769 59.925 58.200 -0.073 0.000 1.001 78 S CB -0.676 62.506 63.200 -0.030 0.000 0.953 78 S HN 1.072 nan 8.310 nan 0.000 0.430 79 A N 0.969 123.741 122.820 -0.079 0.000 2.021 79 A HA 0.503 4.822 4.320 -0.001 0.000 0.216 79 A C 2.205 179.722 177.584 -0.111 0.000 1.163 79 A CA 1.522 53.517 52.037 -0.070 0.000 0.676 79 A CB -1.261 17.725 19.000 -0.022 0.000 0.818 79 A HN 0.976 nan 8.150 nan 0.000 0.453 80 A N 1.869 124.578 122.820 -0.186 0.000 1.556 80 A HA -0.440 3.880 4.320 -0.001 0.000 0.339 80 A C 1.467 178.962 177.584 -0.149 0.000 4.060 80 A CA 2.569 54.446 52.037 -0.266 0.000 0.956 80 A CB -1.753 16.886 19.000 -0.603 0.000 0.730 80 A HN 0.739 nan 8.150 nan 0.000 0.531 81 D N -0.452 119.867 120.400 -0.136 0.000 2.390 81 D HA 0.068 4.707 4.640 -0.001 0.000 0.235 81 D C 1.400 177.671 176.300 -0.049 0.000 1.040 81 D CA 1.262 55.216 54.000 -0.078 0.000 0.923 81 D CB -0.317 40.438 40.800 -0.074 0.000 0.886 81 D HN 0.698 nan 8.370 nan 0.000 0.532 82 I N -0.066 120.478 120.570 -0.043 0.000 3.534 82 I HA 0.049 4.218 4.170 -0.001 0.000 0.251 82 I C 0.928 177.049 176.117 0.008 0.000 1.136 82 I CA -0.307 60.982 61.300 -0.018 0.000 1.475 82 I CB 0.110 38.101 38.000 -0.016 0.000 1.526 82 I HN -0.218 nan 8.210 nan 0.000 0.454 83 I N 3.681 124.264 120.570 0.021 0.000 3.289 83 I HA -0.175 3.994 4.170 -0.001 0.000 0.295 83 I C 0.258 176.410 176.117 0.059 0.000 1.170 83 I CA 0.402 61.741 61.300 0.065 0.000 1.643 83 I CB -0.715 37.352 38.000 0.111 0.000 1.567 83 I HN 0.308 nan 8.210 nan 0.000 0.760 84 D N 4.541 124.973 120.400 0.053 0.000 2.263 84 D HA 0.060 4.699 4.640 -0.001 0.000 0.208 84 D C 0.251 176.584 176.300 0.054 0.000 0.971 84 D CA 0.895 54.923 54.000 0.046 0.000 0.867 84 D CB 0.060 40.888 40.800 0.048 0.000 0.929 84 D HN 0.454 nan 8.370 nan 0.000 0.492 85 L N -2.017 119.252 121.223 0.076 0.000 2.789 85 L HA 0.622 4.962 4.340 -0.001 0.000 0.258 85 L C -2.262 174.686 176.870 0.130 0.000 0.966 85 L CA -0.776 54.113 54.840 0.082 0.000 0.916 85 L CB 1.209 43.299 42.059 0.052 0.000 1.475 85 L HN -0.143 nan 8.230 nan 0.000 0.418 86 A N 2.960 125.876 122.820 0.160 0.000 2.606 86 A HA 0.875 5.195 4.320 -0.001 0.000 0.293 86 A C -1.753 175.957 177.584 0.210 0.000 1.082 86 A CA -0.434 51.750 52.037 0.245 0.000 0.685 86 A CB 1.565 20.877 19.000 0.521 0.000 1.284 86 A HN 1.347 nan 8.150 nan 0.000 0.408 87 L N -0.753 120.593 121.223 0.205 0.000 2.330 87 L HA 0.860 5.199 4.340 -0.001 0.000 0.271 87 L C -0.810 176.176 176.870 0.194 0.000 1.013 87 L CA -0.731 54.201 54.840 0.152 0.000 0.816 87 L CB 1.411 43.529 42.059 0.098 0.000 1.287 87 L HN 0.504 nan 8.230 nan 0.000 0.435 88 I N 2.413 123.068 120.570 0.142 0.000 2.330 88 I HA 0.310 4.480 4.170 -0.001 0.000 0.286 88 I C -0.198 175.979 176.117 0.101 0.000 1.025 88 I CA -0.807 60.578 61.300 0.141 0.000 1.197 88 I CB 1.479 39.544 38.000 0.109 0.000 1.358 88 I HN 0.356 nan 8.210 nan 0.000 0.467 89 V N 6.821 126.795 119.914 0.101 0.000 2.637 89 V HA 0.239 4.358 4.120 -0.001 0.000 0.296 89 V C 0.149 176.309 176.094 0.110 0.000 1.046 89 V CA -0.262 62.087 62.300 0.081 0.000 1.066 89 V CB 1.563 33.436 31.823 0.083 0.000 0.968 89 V HN 0.557 nan 8.190 nan 0.000 0.483 90 V N 4.293 124.162 119.914 -0.076 0.000 2.624 90 V HA 0.391 4.510 4.120 -0.001 0.000 0.294 90 V C -0.796 175.010 176.094 -0.480 0.000 1.077 90 V CA -0.739 61.355 62.300 -0.344 0.000 0.905 90 V CB 1.814 33.588 31.823 -0.081 0.000 1.025 90 V HN 0.975 nan 8.190 nan 0.000 0.440 91 D N 5.496 125.346 120.400 -0.916 0.000 2.458 91 D HA 0.421 5.061 4.640 -0.001 0.000 0.243 91 D C 1.165 177.325 176.300 -0.234 0.000 1.146 91 D CA 0.892 54.642 54.000 -0.417 0.000 0.877 91 D CB 2.148 42.776 40.800 -0.286 0.000 1.176 91 D HN 0.818 nan 8.370 nan 0.000 0.461 92 A N 5.796 128.537 122.820 -0.132 0.000 1.859 92 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 92 A C 2.027 179.574 177.584 -0.061 0.000 1.198 92 A CA 1.326 53.315 52.037 -0.081 0.000 0.629 92 A CB -0.423 18.538 19.000 -0.065 0.000 0.830 92 A HN 0.632 nan 8.150 nan 0.000 0.446 93 K N -0.322 120.047 120.400 -0.051 0.000 1.981 93 K HA -0.192 4.127 4.320 -0.001 0.000 0.228 93 K C 1.803 178.395 176.600 -0.013 0.000 1.050 93 K CA 1.734 58.004 56.287 -0.027 0.000 1.001 93 K CB -0.884 31.605 32.500 -0.017 0.000 0.738 93 K HN 0.515 nan 8.250 nan 0.000 0.447 94 E N 0.275 120.480 120.200 0.008 0.000 2.130 94 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 94 E C 1.181 177.799 176.600 0.030 0.000 0.998 94 E CA 1.102 57.527 56.400 0.042 0.000 0.806 94 E CB -0.594 29.186 29.700 0.133 0.000 0.738 94 E HN 0.534 nan 8.360 nan 0.000 0.459 95 G N 1.325 110.127 108.800 0.002 0.000 2.795 95 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.664 95 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.664 95 G C -2.524 172.408 174.900 0.054 0.000 1.381 95 G CA -0.402 44.697 45.100 -0.001 0.000 0.853 95 G HN 0.043 nan 8.290 nan 0.000 0.545 96 P HA 0.194 nan 4.420 nan 0.000 0.267 96 P C -0.532 176.798 177.300 0.049 0.000 1.195 96 P CA 0.539 63.699 63.100 0.099 0.000 0.773 96 P CB 0.661 32.392 31.700 0.051 0.000 0.837 97 K N 0.562 120.964 120.400 0.004 0.000 2.480 97 K HA 0.243 4.563 4.320 -0.001 0.000 0.258 97 K C 1.697 178.187 176.600 -0.183 0.000 0.990 97 K CA -0.442 55.700 56.287 -0.242 0.000 0.857 97 K CB 0.664 32.697 32.500 -0.780 0.000 1.384 97 K HN 0.535 nan 8.250 nan 0.000 0.446 98 T N -0.861 113.569 114.554 -0.207 0.000 2.616 98 T HA -0.350 3.999 4.350 -0.001 0.000 0.261 98 T C 1.454 176.149 174.700 -0.007 0.000 1.105 98 T CA 2.104 64.156 62.100 -0.080 0.000 1.159 98 T CB -0.342 68.486 68.868 -0.066 0.000 0.856 98 T HN 0.591 nan 8.240 nan 0.000 0.449 99 Q N 0.458 120.321 119.800 0.105 0.000 2.084 99 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 99 Q C 2.831 178.983 176.000 0.253 0.000 0.978 99 Q CA 1.903 57.769 55.803 0.105 0.000 0.844 99 Q CB -0.674 28.175 28.738 0.184 0.000 0.898 99 Q HN 0.709 nan 8.270 nan 0.000 0.426 100 T N 0.620 115.313 114.554 0.232 0.000 2.570 100 T HA -0.247 4.103 4.350 -0.001 0.000 0.266 100 T C 1.815 176.614 174.700 0.166 0.000 1.071 100 T CA 1.639 63.877 62.100 0.230 0.000 1.172 100 T CB -1.004 67.964 68.868 0.167 0.000 0.864 100 T HN 0.607 nan 8.240 nan 0.000 0.421 101 G N 1.979 110.829 108.800 0.083 0.000 2.513 101 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 101 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 101 G C 1.439 176.356 174.900 0.028 0.000 1.160 101 G CA 1.184 46.306 45.100 0.037 0.000 0.767 101 G HN 0.446 nan 8.290 nan 0.000 0.571 102 E N 0.533 120.756 120.200 0.038 0.000 2.028 102 E HA -0.224 4.126 4.350 -0.001 0.000 0.217 102 E C 2.137 178.708 176.600 -0.048 0.000 1.039 102 E CA 1.516 57.916 56.400 0.000 0.000 0.882 102 E CB -0.938 28.787 29.700 0.042 0.000 0.794 102 E HN 0.590 nan 8.360 nan 0.000 0.488 103 H N 0.011 119.128 119.070 0.079 0.000 2.292 103 H HA -0.210 4.346 4.556 -0.001 0.000 0.292 103 H C 2.307 177.532 175.328 -0.172 0.000 1.100 103 H CA 2.018 58.035 56.048 -0.051 0.000 1.238 103 H CB -0.512 29.276 29.762 0.044 0.000 1.355 103 H HN 0.160 nan 8.280 nan 0.000 0.484 104 M N 1.006 120.626 119.600 0.034 0.000 2.151 104 M HA -0.196 4.283 4.480 -0.001 0.000 0.256 104 M C 2.382 178.576 176.300 -0.177 0.000 1.072 104 M CA 1.495 56.760 55.300 -0.059 0.000 1.090 104 M CB -0.817 31.775 32.600 -0.015 0.000 1.294 104 M HN 0.171 nan 8.290 nan 0.000 0.415 105 L N -0.504 120.607 121.223 -0.188 0.000 1.944 105 L HA -0.306 4.033 4.340 -0.001 0.000 0.218 105 L C 2.347 178.789 176.870 -0.714 0.000 1.075 105 L CA 2.109 56.723 54.840 -0.376 0.000 0.767 105 L CB -0.824 41.148 42.059 -0.145 0.000 0.890 105 L HN 0.446 nan 8.230 nan 0.000 0.434 106 I N -0.310 120.005 120.570 -0.425 0.000 2.148 106 I HA -0.458 3.711 4.170 -0.001 0.000 0.229 106 I C 2.458 178.342 176.117 -0.388 0.000 0.993 106 I CA 1.942 63.015 61.300 -0.379 0.000 1.295 106 I CB -0.773 37.129 38.000 -0.162 0.000 1.004 106 I HN 0.260 nan 8.210 nan 0.000 0.386 107 L N 0.194 121.262 121.223 -0.258 0.000 2.198 107 L HA -0.331 4.009 4.340 -0.001 0.000 0.218 107 L C 2.165 178.922 176.870 -0.187 0.000 1.084 107 L CA 1.868 56.600 54.840 -0.181 0.000 0.779 107 L CB -0.826 41.090 42.059 -0.239 0.000 0.890 107 L HN 0.475 nan 8.230 nan 0.000 0.439 108 D N -0.987 119.196 120.400 -0.362 0.000 2.085 108 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 108 D C 2.148 178.215 176.300 -0.388 0.000 0.981 108 D CA 1.199 54.994 54.000 -0.342 0.000 0.834 108 D CB -0.009 40.571 40.800 -0.366 0.000 0.992 108 D HN 0.331 nan 8.370 nan 0.000 0.457 109 H N -0.845 117.914 119.070 -0.517 0.000 2.489 109 H HA -0.077 4.479 4.556 -0.001 0.000 0.295 109 H C 1.431 176.337 175.328 -0.702 0.000 1.082 109 H CA 0.705 56.113 56.048 -1.066 0.000 1.295 109 H CB -0.540 28.180 29.762 -1.736 0.000 1.380 109 H HN 0.375 nan 8.280 nan 0.000 0.548 110 F N 0.231 120.034 119.950 -0.245 0.000 2.727 110 F HA 0.072 4.599 4.527 -0.000 0.000 0.302 110 F C 1.017 176.767 175.800 -0.084 0.000 1.097 110 F CA -0.434 57.491 58.000 -0.126 0.000 1.330 110 F CB 0.382 39.311 39.000 -0.117 0.000 1.084 110 F HN 0.046 nan 8.300 nan 0.000 0.578 111 N N 2.116 120.855 118.700 0.064 0.000 2.714 111 N HA -0.207 4.533 4.740 -0.001 0.000 0.252 111 N C -0.804 174.731 175.510 0.042 0.000 1.014 111 N CA 0.296 53.370 53.050 0.039 0.000 0.735 111 N CB -0.933 37.586 38.487 0.054 0.000 0.924 111 N HN 0.054 nan 8.380 nan 0.000 0.540 112 I N 2.711 123.300 120.570 0.033 0.000 2.282 112 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 112 I C -1.608 174.519 176.117 0.017 0.000 1.090 112 I CA -1.796 59.522 61.300 0.029 0.000 1.231 112 I CB 0.404 38.420 38.000 0.028 0.000 1.434 112 I HN 0.089 nan 8.210 nan 0.000 0.487 113 P HA 0.020 nan 4.420 nan 0.000 0.266 113 P C -0.566 176.750 177.300 0.027 0.000 1.180 113 P CA 0.348 63.459 63.100 0.018 0.000 0.765 113 P CB 0.741 32.453 31.700 0.019 0.000 0.806 114 I N -0.832 119.751 120.570 0.021 0.000 3.145 114 I HA 0.606 4.776 4.170 -0.001 0.000 0.313 114 I C -0.238 175.899 176.117 0.033 0.000 1.122 114 I CA -1.231 60.090 61.300 0.036 0.000 0.987 114 I CB 1.874 39.888 38.000 0.024 0.000 1.236 114 I HN 0.137 nan 8.210 nan 0.000 0.453 115 I N 3.180 123.778 120.570 0.047 0.000 2.714 115 I HA 0.240 4.409 4.170 -0.001 0.000 0.276 115 I C -0.644 175.498 176.117 0.041 0.000 1.196 115 I CA -0.831 60.490 61.300 0.036 0.000 1.068 115 I CB 1.456 39.476 38.000 0.034 0.000 1.291 115 I HN 0.367 nan 8.210 nan 0.000 0.530 116 V N 5.415 125.349 119.914 0.033 0.000 2.742 116 V HA -0.113 4.007 4.120 -0.001 0.000 0.302 116 V C 0.361 176.472 176.094 0.029 0.000 1.133 116 V CA 0.639 62.959 62.300 0.033 0.000 1.284 116 V CB 0.468 32.304 31.823 0.022 0.000 0.850 116 V HN 0.341 nan 8.190 nan 0.000 0.494 117 V N 6.702 126.634 119.914 0.030 0.000 2.540 117 V HA 0.441 4.560 4.120 -0.001 0.000 0.302 117 V C -0.084 176.011 176.094 0.002 0.000 1.035 117 V CA -0.717 61.596 62.300 0.021 0.000 0.873 117 V CB 2.023 33.862 31.823 0.027 0.000 0.992 117 V HN 0.593 nan 8.190 nan 0.000 0.428 118 I N 4.811 125.383 120.570 0.003 0.000 2.291 118 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 118 I C 0.907 177.013 176.117 -0.019 0.000 1.050 118 I CA 0.148 61.436 61.300 -0.020 0.000 1.245 118 I CB 1.040 39.039 38.000 -0.001 0.000 1.405 118 I HN 0.725 nan 8.210 nan 0.000 0.478 119 T N 3.189 117.707 114.554 -0.060 0.000 2.824 119 T HA 0.340 4.690 4.350 -0.001 0.000 0.277 119 T C 0.539 175.207 174.700 -0.054 0.000 0.975 119 T CA -0.914 61.158 62.100 -0.046 0.000 0.966 119 T CB 0.580 69.416 68.868 -0.053 0.000 1.054 119 T HN 0.509 nan 8.240 nan 0.000 0.533 120 K N 0.029 120.408 120.400 -0.036 0.000 3.177 120 K HA -0.168 4.152 4.320 -0.001 0.000 0.266 120 K C 0.875 177.438 176.600 -0.063 0.000 0.937 120 K CA 0.465 56.727 56.287 -0.042 0.000 0.702 120 K CB -1.948 30.527 32.500 -0.040 0.000 1.365 120 K HN 0.557 nan 8.250 nan 0.000 0.466 121 S N 0.761 116.423 115.700 -0.063 0.000 2.603 121 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 121 S C 1.252 175.717 174.600 -0.224 0.000 0.972 121 S CA 1.012 59.140 58.200 -0.119 0.000 0.935 121 S CB -0.085 63.077 63.200 -0.062 0.000 0.769 121 S HN 0.591 nan 8.310 nan 0.000 0.536 122 D N 0.373 120.678 120.400 -0.159 0.000 2.360 122 D HA 0.033 4.672 4.640 -0.001 0.000 0.210 122 D C 0.605 176.834 176.300 -0.117 0.000 1.047 122 D CA 0.124 54.025 54.000 -0.165 0.000 0.854 122 D CB -0.370 40.368 40.800 -0.104 0.000 0.936 122 D HN 0.326 nan 8.370 nan 0.000 0.514 123 N N -0.146 118.498 118.700 -0.093 0.000 2.238 123 N HA 0.313 5.052 4.740 -0.001 0.000 0.222 123 N C -0.370 175.099 175.510 -0.069 0.000 1.133 123 N CA -0.284 52.725 53.050 -0.068 0.000 0.854 123 N CB 0.865 39.325 38.487 -0.046 0.000 1.041 123 N HN 0.135 nan 8.380 nan 0.000 0.510 124 A N -0.338 122.427 122.820 -0.092 0.000 2.469 124 A HA 0.785 5.104 4.320 -0.001 0.000 0.299 124 A C -0.121 177.405 177.584 -0.095 0.000 1.098 124 A CA -0.645 51.343 52.037 -0.082 0.000 0.737 124 A CB 1.309 20.262 19.000 -0.077 0.000 1.312 124 A HN 0.107 nan 8.150 nan 0.000 0.414 125 G N -0.585 108.173 108.800 -0.070 0.000 2.434 125 G HA2 0.467 4.427 3.960 -0.001 0.000 0.330 125 G HA3 0.467 4.427 3.960 -0.001 0.000 0.330 125 G C 0.689 175.556 174.900 -0.055 0.000 1.155 125 G CA 0.459 45.520 45.100 -0.065 0.000 0.917 125 G HN 0.718 nan 8.290 nan 0.000 0.493 126 T N 1.272 115.797 114.554 -0.048 0.000 2.481 126 T HA -0.257 4.093 4.350 -0.001 0.000 0.252 126 T C 2.196 176.884 174.700 -0.020 0.000 1.242 126 T CA 2.054 64.138 62.100 -0.027 0.000 1.170 126 T CB -0.363 68.498 68.868 -0.012 0.000 0.860 126 T HN 0.664 nan 8.240 nan 0.000 0.422 127 E N 1.252 121.442 120.200 -0.017 0.000 2.170 127 E HA -0.284 4.066 4.350 -0.001 0.000 0.229 127 E C 2.053 178.644 176.600 -0.016 0.000 1.074 127 E CA 2.119 58.510 56.400 -0.014 0.000 0.930 127 E CB -0.748 28.944 29.700 -0.015 0.000 0.806 127 E HN 0.691 nan 8.360 nan 0.000 0.478 128 E N 0.483 120.669 120.200 -0.023 0.000 2.001 128 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 128 E C 2.444 179.030 176.600 -0.024 0.000 1.002 128 E CA 1.340 57.725 56.400 -0.024 0.000 0.819 128 E CB -0.323 29.358 29.700 -0.031 0.000 0.769 128 E HN 0.219 nan 8.360 nan 0.000 0.454 129 I N 1.498 122.049 120.570 -0.031 0.000 2.065 129 I HA -0.426 3.743 4.170 -0.001 0.000 0.236 129 I C 2.689 178.802 176.117 -0.008 0.000 1.028 129 I CA 1.712 62.998 61.300 -0.024 0.000 1.299 129 I CB -0.625 37.359 38.000 -0.027 0.000 1.015 129 I HN 0.137 nan 8.210 nan 0.000 0.396 130 K N 0.995 121.394 120.400 -0.002 0.000 2.077 130 K HA -0.307 4.013 4.320 -0.001 0.000 0.213 130 K C 2.474 179.074 176.600 -0.000 0.000 1.051 130 K CA 1.976 58.266 56.287 0.005 0.000 0.929 130 K CB -0.265 32.237 32.500 0.005 0.000 0.715 130 K HN 0.191 nan 8.250 nan 0.000 0.451 131 R N 0.529 121.026 120.500 -0.005 0.000 2.064 131 R HA -0.076 4.263 4.340 -0.001 0.000 0.228 131 R C 2.019 178.315 176.300 -0.007 0.000 1.144 131 R CA 2.330 58.427 56.100 -0.006 0.000 0.932 131 R CB -1.179 29.116 30.300 -0.008 0.000 0.833 131 R HN 0.266 nan 8.270 nan 0.000 0.429 132 T N 1.373 115.921 114.554 -0.012 0.000 2.946 132 T HA -0.158 4.191 4.350 -0.001 0.000 0.271 132 T C 1.553 176.247 174.700 -0.010 0.000 1.104 132 T CA 1.654 63.745 62.100 -0.014 0.000 1.114 132 T CB -0.129 68.724 68.868 -0.025 0.000 0.867 132 T HN 0.484 nan 8.240 nan 0.000 0.513 133 E N 0.430 120.627 120.200 -0.005 0.000 2.016 133 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 133 E C 2.214 178.814 176.600 0.001 0.000 0.985 133 E CA 0.735 57.135 56.400 0.001 0.000 0.802 133 E CB -0.110 29.595 29.700 0.008 0.000 0.762 133 E HN 0.170 nan 8.360 nan 0.000 0.448 134 M N 0.758 120.358 119.600 0.000 0.000 2.143 134 M HA -0.201 4.279 4.480 -0.001 0.000 0.258 134 M C 2.228 178.527 176.300 -0.001 0.000 1.071 134 M CA 1.386 56.686 55.300 -0.000 0.000 1.088 134 M CB -0.762 31.837 32.600 -0.001 0.000 1.360 134 M HN 0.292 nan 8.290 nan 0.000 0.404 135 I N -0.434 120.135 120.570 -0.002 0.000 2.090 135 I HA -0.346 3.824 4.170 -0.001 0.000 0.236 135 I C 2.287 178.403 176.117 -0.001 0.000 1.064 135 I CA 1.089 62.387 61.300 -0.002 0.000 1.324 135 I CB -0.508 37.490 38.000 -0.003 0.000 1.044 135 I HN 0.211 nan 8.210 nan 0.000 0.399 136 M N 0.595 120.195 119.600 -0.000 0.000 2.337 136 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 136 M C 2.130 178.429 176.300 -0.000 0.000 1.067 136 M CA 1.585 56.886 55.300 0.002 0.000 1.074 136 M CB -1.322 31.281 32.600 0.005 0.000 1.395 136 M HN 0.159 nan 8.290 nan 0.000 0.431 137 K N 0.337 120.737 120.400 -0.001 0.000 2.002 137 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 137 K C 2.231 178.827 176.600 -0.006 0.000 1.048 137 K CA 2.020 58.305 56.287 -0.002 0.000 0.930 137 K CB -0.680 31.819 32.500 -0.001 0.000 0.714 137 K HN 0.198 nan 8.250 nan 0.000 0.438 138 S N -0.059 115.637 115.700 -0.006 0.000 2.351 138 S HA -0.139 4.331 4.470 -0.001 0.000 0.220 138 S C 1.848 176.440 174.600 -0.013 0.000 1.035 138 S CA 1.564 59.759 58.200 -0.009 0.000 1.031 138 S CB -0.454 62.742 63.200 -0.006 0.000 0.928 138 S HN 0.300 nan 8.310 nan 0.000 0.433 139 I N 2.316 122.879 120.570 -0.011 0.000 2.064 139 I HA -0.233 3.937 4.170 -0.001 0.000 0.234 139 I C 2.455 178.557 176.117 -0.025 0.000 1.019 139 I CA 1.530 62.820 61.300 -0.016 0.000 1.301 139 I CB -2.002 35.993 38.000 -0.008 0.000 1.017 139 I HN 0.363 nan 8.210 nan 0.000 0.392 140 L N 0.095 121.307 121.223 -0.019 0.000 2.171 140 L HA -0.289 4.050 4.340 -0.001 0.000 0.216 140 L C 2.638 179.490 176.870 -0.030 0.000 1.084 140 L CA 1.396 56.223 54.840 -0.022 0.000 0.771 140 L CB -0.707 41.345 42.059 -0.012 0.000 0.890 140 L HN 0.424 nan 8.230 nan 0.000 0.437 141 Q N -0.808 118.976 119.800 -0.027 0.000 2.291 141 Q HA -0.101 4.239 4.340 -0.001 0.000 0.205 141 Q C 2.386 178.356 176.000 -0.049 0.000 0.970 141 Q CA 1.282 57.067 55.803 -0.030 0.000 0.876 141 Q CB -0.039 28.687 28.738 -0.021 0.000 0.935 141 Q HN 0.523 nan 8.270 nan 0.000 0.455 142 S N 0.417 116.080 115.700 -0.062 0.000 2.325 142 S HA -0.056 4.414 4.470 -0.001 0.000 0.214 142 S C 1.118 175.610 174.600 -0.179 0.000 1.031 142 S CA 0.906 59.045 58.200 -0.101 0.000 0.972 142 S CB -0.572 62.580 63.200 -0.080 0.000 0.908 142 S HN 0.679 nan 8.310 nan 0.000 0.453 143 T N 1.537 116.003 114.554 -0.147 0.000 2.856 143 T HA -0.160 4.190 4.350 -0.001 0.000 0.327 143 T C 0.313 174.919 174.700 -0.155 0.000 1.061 143 T CA 0.700 62.713 62.100 -0.146 0.000 1.131 143 T CB -0.044 68.788 68.868 -0.061 0.000 1.083 143 T HN 0.453 nan 8.240 nan 0.000 0.518 144 H N 1.657 120.707 119.070 -0.033 0.000 2.543 144 H HA 0.308 4.864 4.556 -0.001 0.000 0.269 144 H C 1.490 176.810 175.328 -0.014 0.000 1.005 144 H CA 0.124 56.166 56.048 -0.010 0.000 1.146 144 H CB -0.022 29.746 29.762 0.011 0.000 1.353 144 H HN 0.533 nan 8.280 nan 0.000 0.595 145 N N -0.692 118.053 118.700 0.075 0.000 2.690 145 N HA 0.043 4.783 4.740 -0.001 0.000 0.262 145 N C 1.273 176.789 175.510 0.010 0.000 0.936 145 N CA 0.123 53.195 53.050 0.037 0.000 0.990 145 N CB 0.284 38.784 38.487 0.022 0.000 1.677 145 N HN 0.119 nan 8.380 nan 0.000 0.826 146 L N 2.037 123.256 121.223 -0.007 0.000 2.651 146 L HA -0.019 4.321 4.340 -0.001 0.000 0.236 146 L C 1.910 178.774 176.870 -0.010 0.000 1.173 146 L CA 0.742 55.574 54.840 -0.012 0.000 0.843 146 L CB -0.537 41.506 42.059 -0.026 0.000 0.964 146 L HN 0.087 nan 8.230 nan 0.000 0.454 147 K N 0.886 121.279 120.400 -0.011 0.000 2.059 147 K HA -0.211 4.109 4.320 -0.001 0.000 0.212 147 K C 1.037 177.634 176.600 -0.006 0.000 1.050 147 K CA 1.770 58.050 56.287 -0.012 0.000 0.927 147 K CB -0.225 32.267 32.500 -0.013 0.000 0.714 147 K HN 0.205 nan 8.250 nan 0.000 0.447 148 N N 0.851 119.550 118.700 -0.002 0.000 3.052 148 N HA 0.001 4.741 4.740 -0.001 0.000 0.302 148 N C -0.153 175.357 175.510 0.000 0.000 1.332 148 N CA -0.292 52.758 53.050 -0.000 0.000 1.129 148 N CB 0.342 38.831 38.487 0.002 0.000 1.436 148 N HN 0.191 nan 8.380 nan 0.000 0.536 149 S N -1.439 114.261 115.700 -0.001 0.000 2.154 149 S HA 0.494 4.964 4.470 -0.001 0.000 0.201 149 S C 0.164 174.765 174.600 0.002 0.000 1.305 149 S CA -0.368 57.833 58.200 0.001 0.000 1.238 149 S CB 0.376 63.578 63.200 0.002 0.000 0.810 149 S HN 0.029 nan 8.310 nan 0.000 0.411 150 S N -0.419 115.284 115.700 0.004 0.000 2.543 150 S HA 0.606 5.075 4.470 -0.001 0.000 0.274 150 S C -1.474 173.131 174.600 0.008 0.000 1.149 150 S CA -0.707 57.495 58.200 0.004 0.000 0.866 150 S CB 1.104 64.305 63.200 0.002 0.000 1.111 150 S HN 0.602 nan 8.310 nan 0.000 0.457 151 I N 3.178 123.753 120.570 0.008 0.000 2.569 151 I HA 0.619 4.788 4.170 -0.001 0.000 0.290 151 I C -1.062 175.063 176.117 0.014 0.000 1.088 151 I CA -0.806 60.502 61.300 0.012 0.000 1.047 151 I CB 1.815 39.822 38.000 0.011 0.000 1.237 151 I HN 0.640 nan 8.210 nan 0.000 0.421 152 I N 4.127 124.709 120.570 0.019 0.000 2.599 152 I HA 0.501 4.670 4.170 -0.001 0.000 0.285 152 I C -2.993 173.152 176.117 0.046 0.000 1.168 152 I CA -1.762 59.553 61.300 0.025 0.000 1.060 152 I CB 2.332 40.337 38.000 0.008 0.000 1.249 152 I HN 0.187 nan 8.210 nan 0.000 0.442 153 P HA 0.469 nan 4.420 nan 0.000 0.278 153 P C -0.926 176.504 177.300 0.217 0.000 1.238 153 P CA -0.029 63.148 63.100 0.128 0.000 0.794 153 P CB 1.959 33.750 31.700 0.152 0.000 0.955 154 I N -1.623 119.074 120.570 0.210 0.000 2.882 154 I HA 0.342 4.512 4.170 -0.001 0.000 0.298 154 I C -1.674 174.554 176.117 0.185 0.000 1.462 154 I CA -0.904 60.564 61.300 0.280 0.000 1.000 154 I CB 1.529 39.600 38.000 0.117 0.000 1.340 154 I HN 0.269 nan 8.210 nan 0.000 0.462 155 S N 3.459 119.286 115.700 0.211 0.000 2.474 155 S HA 0.678 5.147 4.470 -0.001 0.000 0.320 155 S C 1.183 175.823 174.600 0.066 0.000 1.067 155 S CA 0.161 58.414 58.200 0.087 0.000 1.127 155 S CB 0.647 63.873 63.200 0.043 0.000 0.971 155 S HN 1.057 nan 8.310 nan 0.000 0.472 156 A N 5.270 128.110 122.820 0.032 0.000 2.032 156 A HA -0.119 4.201 4.320 -0.001 0.000 0.221 156 A C 2.072 179.661 177.584 0.009 0.000 1.165 156 A CA 1.704 53.748 52.037 0.011 0.000 0.645 156 A CB -0.373 18.622 19.000 -0.008 0.000 0.807 156 A HN 0.813 nan 8.150 nan 0.000 0.453 157 K N -0.639 119.767 120.400 0.010 0.000 1.965 157 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 157 K C 2.372 178.981 176.600 0.015 0.000 1.042 157 K CA 2.034 58.324 56.287 0.004 0.000 0.950 157 K CB -0.434 32.064 32.500 -0.003 0.000 0.733 157 K HN 0.558 nan 8.250 nan 0.000 0.441 158 T N -3.016 111.554 114.554 0.027 0.000 2.821 158 T HA 0.035 4.385 4.350 -0.001 0.000 0.267 158 T C 1.501 176.241 174.700 0.067 0.000 1.046 158 T CA 1.550 63.677 62.100 0.045 0.000 1.139 158 T CB -0.099 68.805 68.868 0.060 0.000 0.871 158 T HN 0.567 nan 8.240 nan 0.000 0.454 159 G N 0.312 109.163 108.800 0.084 0.000 2.253 159 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.209 159 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.209 159 G C 0.022 174.989 174.900 0.111 0.000 0.997 159 G CA -0.181 44.962 45.100 0.073 0.000 0.640 159 G HN 0.689 nan 8.290 nan 0.000 0.496 160 F N 2.115 122.058 119.950 -0.011 0.000 2.569 160 F HA 0.248 4.775 4.527 -0.001 0.000 0.372 160 F C 1.883 177.677 175.800 -0.010 0.000 1.053 160 F CA 2.932 60.926 58.000 -0.010 0.000 1.282 160 F CB 0.321 39.314 39.000 -0.012 0.000 0.956 160 F HN 1.424 nan 8.300 nan 0.000 0.591 161 G N 3.341 111.824 108.800 -0.528 0.000 3.019 161 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.231 161 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.231 161 G C 1.221 176.045 174.900 -0.125 0.000 1.225 161 G CA 0.735 45.639 45.100 -0.328 0.000 0.845 161 G HN 0.970 nan 8.290 nan 0.000 0.527 162 V N 1.424 121.313 119.914 -0.042 0.000 2.277 162 V HA -0.414 3.706 4.120 -0.001 0.000 0.255 162 V C 2.527 178.606 176.094 -0.025 0.000 1.059 162 V CA 3.259 65.549 62.300 -0.016 0.000 1.096 162 V CB -0.896 30.926 31.823 -0.002 0.000 0.741 162 V HN 0.659 nan 8.190 nan 0.000 0.476 163 D N -0.866 119.513 120.400 -0.035 0.000 2.269 163 D HA -0.285 4.355 4.640 -0.001 0.000 0.191 163 D C 2.141 178.420 176.300 -0.036 0.000 1.007 163 D CA 2.230 56.213 54.000 -0.029 0.000 0.855 163 D CB -0.348 40.427 40.800 -0.043 0.000 0.979 163 D HN 0.623 nan 8.370 nan 0.000 0.452 164 E N 0.625 120.785 120.200 -0.066 0.000 2.086 164 E HA -0.193 4.156 4.350 -0.001 0.000 0.200 164 E C 1.948 178.524 176.600 -0.040 0.000 1.012 164 E CA 0.742 57.104 56.400 -0.064 0.000 0.812 164 E CB -0.583 29.057 29.700 -0.100 0.000 0.743 164 E HN 0.218 nan 8.360 nan 0.000 0.453 165 L N 1.778 122.982 121.223 -0.032 0.000 1.910 165 L HA -0.240 4.100 4.340 -0.001 0.000 0.221 165 L C 2.140 179.016 176.870 0.011 0.000 1.084 165 L CA 3.125 57.961 54.840 -0.006 0.000 0.779 165 L CB -1.513 40.549 42.059 0.005 0.000 0.888 165 L HN 0.326 nan 8.230 nan 0.000 0.432 166 K N -0.032 120.389 120.400 0.036 0.000 2.117 166 K HA -0.340 3.979 4.320 -0.001 0.000 0.215 166 K C 1.938 178.554 176.600 0.026 0.000 1.053 166 K CA 2.281 58.614 56.287 0.075 0.000 0.935 166 K CB -1.540 31.027 32.500 0.112 0.000 0.719 166 K HN 0.713 nan 8.250 nan 0.000 0.460 167 N N 1.497 120.199 118.700 0.003 0.000 2.223 167 N HA -0.174 4.566 4.740 -0.001 0.000 0.185 167 N C 1.859 177.345 175.510 -0.040 0.000 1.016 167 N CA 1.112 54.148 53.050 -0.022 0.000 0.863 167 N CB -0.100 38.374 38.487 -0.023 0.000 0.983 167 N HN 0.285 nan 8.380 nan 0.000 0.429 168 L N 1.526 122.731 121.223 -0.030 0.000 2.046 168 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 168 L C 2.301 179.140 176.870 -0.051 0.000 1.077 168 L CA 1.082 55.900 54.840 -0.035 0.000 0.747 168 L CB -0.519 41.526 42.059 -0.022 0.000 0.896 168 L HN 0.146 nan 8.230 nan 0.000 0.432 169 I N -0.964 119.579 120.570 -0.045 0.000 2.113 169 I HA -0.389 3.781 4.170 -0.001 0.000 0.242 169 I C 2.376 178.394 176.117 -0.166 0.000 1.064 169 I CA 1.331 62.588 61.300 -0.073 0.000 1.320 169 I CB -0.674 37.303 38.000 -0.037 0.000 1.028 169 I HN 0.209 nan 8.210 nan 0.000 0.406 170 I N 1.312 121.766 120.570 -0.194 0.000 2.094 170 I HA -0.406 3.764 4.170 -0.001 0.000 0.236 170 I C 2.955 178.917 176.117 -0.259 0.000 1.016 170 I CA 2.836 63.955 61.300 -0.302 0.000 1.294 170 I CB -1.846 36.046 38.000 -0.180 0.000 1.006 170 I HN 0.493 nan 8.210 nan 0.000 0.397 171 T N -1.196 113.275 114.554 -0.138 0.000 2.597 171 T HA -0.310 4.040 4.350 -0.001 0.000 0.267 171 T C 1.963 176.612 174.700 -0.086 0.000 1.053 171 T CA 3.112 65.159 62.100 -0.089 0.000 1.165 171 T CB -1.453 67.382 68.868 -0.054 0.000 0.863 171 T HN 0.527 nan 8.240 nan 0.000 0.427 172 T N 1.593 116.098 114.554 -0.081 0.000 2.737 172 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 172 T C 2.041 176.702 174.700 -0.065 0.000 1.040 172 T CA 1.325 63.390 62.100 -0.057 0.000 1.142 172 T CB -0.644 68.199 68.868 -0.043 0.000 0.861 172 T HN 0.264 nan 8.240 nan 0.000 0.456 173 L N 1.570 122.710 121.223 -0.139 0.000 2.005 173 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 173 L C 2.716 179.570 176.870 -0.026 0.000 1.072 173 L CA 1.814 56.573 54.840 -0.134 0.000 0.744 173 L CB -1.627 40.170 42.059 -0.438 0.000 0.895 173 L HN 0.389 nan 8.230 nan 0.000 0.433 174 N N 0.324 118.983 118.700 -0.069 0.000 2.258 174 N HA -0.194 4.546 4.740 -0.001 0.000 0.187 174 N C 1.543 177.079 175.510 0.044 0.000 1.012 174 N CA 0.902 53.996 53.050 0.073 0.000 0.870 174 N CB -0.278 38.228 38.487 0.032 0.000 0.977 174 N HN 0.426 nan 8.380 nan 0.000 0.434 175 N N 0.839 119.543 118.700 0.007 0.000 2.236 175 N HA 0.051 4.790 4.740 -0.001 0.000 0.195 175 N C 0.127 175.647 175.510 0.016 0.000 1.048 175 N CA 0.426 53.480 53.050 0.008 0.000 0.927 175 N CB -0.556 37.927 38.487 -0.006 0.000 1.112 175 N HN 0.082 nan 8.380 nan 0.000 0.482 176 A N 1.460 124.287 122.820 0.011 0.000 2.603 176 A HA -0.059 4.260 4.320 -0.001 0.000 0.235 176 A C 0.073 177.673 177.584 0.027 0.000 1.035 176 A CA 0.404 52.451 52.037 0.016 0.000 0.755 176 A CB -0.387 18.621 19.000 0.015 0.000 0.954 176 A HN 0.533 nan 8.150 nan 0.000 0.511 177 E N 2.235 122.449 120.200 0.023 0.000 2.151 177 E HA 0.571 4.921 4.350 -0.001 0.000 0.275 177 E C -0.446 176.166 176.600 0.020 0.000 0.936 177 E CA -0.710 55.704 56.400 0.023 0.000 0.777 177 E CB 1.061 30.770 29.700 0.015 0.000 1.108 177 E HN 0.661 nan 8.360 nan 0.000 0.401 178 I N 0.247 120.829 120.570 0.021 0.000 2.460 178 I HA 0.544 4.713 4.170 -0.001 0.000 0.298 178 I C -0.616 175.501 176.117 0.001 0.000 0.989 178 I CA -1.291 60.017 61.300 0.013 0.000 1.173 178 I CB 1.264 39.275 38.000 0.018 0.000 1.338 178 I HN 0.558 nan 8.210 nan 0.000 0.456 179 I N 6.232 126.799 120.570 -0.006 0.000 2.623 179 I HA 0.296 4.465 4.170 -0.001 0.000 0.275 179 I C -0.406 175.698 176.117 -0.021 0.000 1.108 179 I CA -0.741 60.551 61.300 -0.014 0.000 1.120 179 I CB 0.674 38.668 38.000 -0.011 0.000 1.249 179 I HN 0.677 nan 8.210 nan 0.000 0.500 180 R N 2.945 123.429 120.500 -0.027 0.000 2.340 180 R HA 0.279 4.619 4.340 -0.001 0.000 0.300 180 R C -0.546 175.732 176.300 -0.036 0.000 1.069 180 R CA -0.532 55.547 56.100 -0.035 0.000 0.984 180 R CB 0.115 30.390 30.300 -0.041 0.000 1.003 180 R HN 0.493 nan 8.270 nan 0.000 0.459 181 N N 1.272 119.948 118.700 -0.039 0.000 2.488 181 N HA 0.070 4.809 4.740 -0.001 0.000 0.274 181 N C 0.026 175.514 175.510 -0.036 0.000 1.111 181 N CA -0.507 52.521 53.050 -0.037 0.000 0.974 181 N CB 1.206 39.668 38.487 -0.042 0.000 1.089 181 N HN 0.471 nan 8.380 nan 0.000 0.465 182 T N 1.536 116.073 114.554 -0.028 0.000 2.668 182 T HA -0.126 4.224 4.350 -0.001 0.000 0.258 182 T C 1.058 175.750 174.700 -0.013 0.000 1.051 182 T CA 1.241 63.326 62.100 -0.025 0.000 1.155 182 T CB -0.389 68.465 68.868 -0.022 0.000 0.864 182 T HN 0.638 nan 8.240 nan 0.000 0.413 183 E N 1.645 121.841 120.200 -0.007 0.000 2.045 183 E HA -0.103 4.246 4.350 -0.001 0.000 0.212 183 E C 1.239 177.850 176.600 0.018 0.000 1.039 183 E CA 0.937 57.342 56.400 0.008 0.000 0.860 183 E CB -0.515 29.191 29.700 0.009 0.000 0.776 183 E HN 0.245 nan 8.360 nan 0.000 0.467 184 S N 0.817 116.513 115.700 -0.007 0.000 2.545 184 S HA -0.157 4.312 4.470 -0.001 0.000 0.268 184 S C 0.003 174.597 174.600 -0.011 0.000 1.369 184 S CA 0.264 58.450 58.200 -0.024 0.000 1.001 184 S CB -0.157 62.946 63.200 -0.162 0.000 0.838 184 S HN 0.288 nan 8.310 nan 0.000 0.520 185 Y N 0.462 120.783 120.300 0.035 0.000 2.569 185 Y HA 0.391 4.940 4.550 -0.000 0.000 0.332 185 Y C 0.131 176.069 175.900 0.062 0.000 1.120 185 Y CA -1.536 56.595 58.100 0.051 0.000 1.416 185 Y CB -0.482 37.986 38.460 0.014 0.000 1.210 185 Y HN 0.451 nan 8.280 nan 0.000 0.528 186 F N 6.145 126.109 119.950 0.025 0.000 2.506 186 F HA 0.133 4.659 4.527 -0.001 0.000 0.387 186 F C -0.458 175.352 175.800 0.015 0.000 1.053 186 F CA -0.776 57.210 58.000 -0.024 0.000 1.083 186 F CB -0.013 38.991 39.000 0.007 0.000 1.010 186 F HN 0.611 nan 8.300 nan 0.000 0.551 187 K N 7.476 127.607 120.400 -0.449 0.000 2.394 187 K HA 0.528 4.848 4.320 -0.001 0.000 0.260 187 K C -1.067 175.313 176.600 -0.367 0.000 0.967 187 K CA -0.957 55.048 56.287 -0.471 0.000 0.855 187 K CB 1.819 34.171 32.500 -0.247 0.000 1.101 187 K HN 0.807 nan 8.250 nan 0.000 0.433 188 M N 5.335 124.668 119.600 -0.445 0.000 2.031 188 M HA 0.314 4.794 4.480 -0.001 0.000 0.273 188 M C -2.704 173.548 176.300 -0.080 0.000 0.904 188 M CA -1.871 53.363 55.300 -0.111 0.000 0.963 188 M CB 1.759 34.494 32.600 0.225 0.000 1.707 188 M HN 0.513 nan 8.290 nan 0.000 0.427 189 P HA 0.152 nan 4.420 nan 0.000 0.272 189 P C -1.261 176.048 177.300 0.014 0.000 1.248 189 P CA -0.131 62.955 63.100 -0.023 0.000 0.799 189 P CB 0.801 32.490 31.700 -0.019 0.000 0.997 190 L N 0.797 122.035 121.223 0.024 0.000 2.365 190 L HA 0.268 4.607 4.340 -0.001 0.000 0.273 190 L C 1.003 177.897 176.870 0.040 0.000 1.000 190 L CA -0.616 54.254 54.840 0.050 0.000 0.819 190 L CB 1.734 43.831 42.059 0.062 0.000 1.284 190 L HN 0.307 nan 8.230 nan 0.000 0.418 191 D N -0.565 119.885 120.400 0.082 0.000 2.355 191 D HA 0.026 4.666 4.640 -0.001 0.000 0.233 191 D C 0.000 176.262 176.300 -0.064 0.000 0.997 191 D CA 0.854 54.869 54.000 0.026 0.000 0.920 191 D CB 0.047 40.971 40.800 0.206 0.000 1.063 191 D HN 0.444 nan 8.370 nan 0.000 0.465 192 H N -0.582 118.573 119.070 0.141 0.000 2.538 192 H HA 0.790 5.345 4.556 -0.001 0.000 0.353 192 H C -0.964 174.515 175.328 0.252 0.000 1.109 192 H CA -1.344 54.873 56.048 0.281 0.000 1.192 192 H CB 2.183 32.190 29.762 0.408 0.000 1.555 192 H HN 0.297 nan 8.280 nan 0.000 0.518 193 A N 3.550 126.544 122.820 0.289 0.000 3.082 193 A HA 0.464 4.783 4.320 -0.001 0.000 0.328 193 A C -1.301 176.331 177.584 0.079 0.000 1.089 193 A CA -0.501 51.643 52.037 0.178 0.000 0.802 193 A CB -0.444 18.601 19.000 0.075 0.000 1.138 193 A HN 0.424 nan 8.150 nan 0.000 0.474 194 F N 2.078 122.092 119.950 0.106 0.000 2.411 194 F HA 0.703 5.230 4.527 -0.000 0.000 0.324 194 F C -1.989 173.850 175.800 0.064 0.000 1.086 194 F CA -2.001 56.049 58.000 0.083 0.000 1.028 194 F CB 1.686 40.737 39.000 0.086 0.000 1.284 194 F HN 0.260 nan 8.300 nan 0.000 0.501 195 P HA 0.493 nan 4.420 nan 0.000 0.304 195 P C -0.967 176.420 177.300 0.145 0.000 1.381 195 P CA -0.368 62.820 63.100 0.146 0.000 0.995 195 P CB 2.949 34.703 31.700 0.089 0.000 1.194 196 I N 1.512 122.140 120.570 0.097 0.000 2.826 196 I HA 0.149 4.319 4.170 -0.001 0.000 0.295 196 I C -0.858 175.287 176.117 0.046 0.000 1.660 196 I CA -0.496 60.846 61.300 0.070 0.000 0.766 196 I CB -0.037 37.999 38.000 0.060 0.000 1.924 196 I HN 0.325 nan 8.210 nan 0.000 0.572 197 K N 3.328 123.753 120.400 0.043 0.000 5.464 197 K HA -0.210 4.110 4.320 -0.001 0.000 0.546 197 K C 0.843 177.459 176.600 0.027 0.000 1.400 197 K CA 1.043 57.348 56.287 0.031 0.000 1.316 197 K CB -1.028 31.486 32.500 0.024 0.000 1.861 197 K HN 1.049 nan 8.250 nan 0.000 0.307 198 G N 0.295 109.111 108.800 0.028 0.000 2.194 198 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.236 198 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.236 198 G C 0.153 175.072 174.900 0.031 0.000 0.987 198 G CA 0.060 45.175 45.100 0.025 0.000 0.635 198 G HN 1.349 nan 8.290 nan 0.000 0.520 199 A N 0.009 122.854 122.820 0.041 0.000 3.409 199 A HA 0.755 5.075 4.320 -0.001 0.000 0.282 199 A C 1.284 178.910 177.584 0.070 0.000 1.064 199 A CA 0.944 53.013 52.037 0.054 0.000 0.889 199 A CB 0.137 19.169 19.000 0.054 0.000 1.251 199 A HN 1.459 nan 8.150 nan 0.000 0.538 200 G N -0.041 108.795 108.800 0.061 0.000 2.396 200 G HA2 0.105 4.064 3.960 -0.001 0.000 0.214 200 G HA3 0.105 4.064 3.960 -0.001 0.000 0.214 200 G C 0.705 175.647 174.900 0.070 0.000 1.166 200 G CA 1.231 46.369 45.100 0.063 0.000 0.793 200 G HN 0.485 nan 8.290 nan 0.000 0.533 201 T N 1.735 116.329 114.554 0.068 0.000 3.400 201 T HA 0.392 4.741 4.350 -0.001 0.000 0.364 201 T C -0.145 174.613 174.700 0.097 0.000 1.636 201 T CA -0.290 61.853 62.100 0.072 0.000 1.211 201 T CB 1.190 70.094 68.868 0.059 0.000 1.180 201 T HN -0.094 nan 8.240 nan 0.000 0.730 202 V N 3.903 123.895 119.914 0.130 0.000 2.071 202 V HA 0.140 4.259 4.120 -0.001 0.000 0.254 202 V C 0.542 176.743 176.094 0.178 0.000 1.456 202 V CA -0.358 62.042 62.300 0.166 0.000 1.383 202 V CB -0.119 31.836 31.823 0.221 0.000 1.433 202 V HN 0.496 nan 8.190 nan 0.000 0.499 203 V N 4.913 124.911 119.914 0.140 0.000 2.408 203 V HA 0.304 4.424 4.120 -0.001 0.000 0.267 203 V C 1.035 177.208 176.094 0.131 0.000 1.047 203 V CA 0.391 62.771 62.300 0.133 0.000 0.937 203 V CB 1.405 33.296 31.823 0.114 0.000 0.999 203 V HN 0.945 nan 8.190 nan 0.000 0.472 204 T N 2.502 117.133 114.554 0.128 0.000 2.292 204 T HA 0.820 5.169 4.350 -0.001 0.000 0.205 204 T C 0.739 175.468 174.700 0.047 0.000 0.863 204 T CA 0.042 62.179 62.100 0.061 0.000 1.243 204 T CB 0.226 69.086 68.868 -0.013 0.000 3.036 204 T HN 1.556 nan 8.240 nan 0.000 0.446 205 G N 0.167 108.967 108.800 0.000 0.000 2.796 205 G HA2 0.106 4.066 3.960 -0.001 0.000 0.571 205 G HA3 0.106 4.066 3.960 -0.001 0.000 0.571 205 G C -0.505 174.396 174.900 0.001 0.000 1.370 205 G CA -0.377 44.732 45.100 0.015 0.000 0.856 205 G HN 1.029 nan 8.290 nan 0.000 0.538 206 T N 0.370 114.935 114.554 0.018 0.000 2.841 206 T HA 0.519 4.868 4.350 -0.001 0.000 0.283 206 T C 0.535 175.265 174.700 0.051 0.000 1.000 206 T CA -0.434 61.681 62.100 0.024 0.000 0.977 206 T CB 1.521 70.394 68.868 0.009 0.000 0.979 206 T HN 0.707 nan 8.240 nan 0.000 0.446 207 I N 4.392 125.007 120.570 0.075 0.000 2.933 207 I HA -0.022 4.148 4.170 -0.001 0.000 0.301 207 I C 1.484 177.631 176.117 0.050 0.000 1.163 207 I CA 0.216 61.593 61.300 0.128 0.000 1.629 207 I CB -1.305 36.762 38.000 0.112 0.000 1.530 207 I HN 0.546 nan 8.210 nan 0.000 0.755 208 N N 4.074 122.780 118.700 0.011 0.000 2.018 208 N HA -0.181 4.558 4.740 -0.001 0.000 0.197 208 N C 0.187 175.665 175.510 -0.053 0.000 1.071 208 N CA 1.714 54.739 53.050 -0.042 0.000 0.887 208 N CB 0.017 38.455 38.487 -0.081 0.000 1.077 208 N HN 0.473 nan 8.380 nan 0.000 0.469 209 K N -0.884 119.460 120.400 -0.095 0.000 2.318 209 K HA 0.653 4.973 4.320 -0.001 0.000 0.249 209 K C 0.021 176.569 176.600 -0.085 0.000 0.942 209 K CA -0.286 55.930 56.287 -0.118 0.000 0.808 209 K CB 2.146 34.523 32.500 -0.207 0.000 1.189 209 K HN 0.464 nan 8.250 nan 0.000 0.428 210 G N 0.902 109.676 108.800 -0.043 0.000 2.447 210 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.220 210 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.220 210 G C -1.010 173.933 174.900 0.071 0.000 1.261 210 G CA -0.770 44.353 45.100 0.037 0.000 1.000 210 G HN 0.488 nan 8.290 nan 0.000 0.515 211 I N -1.366 119.261 120.570 0.094 0.000 3.343 211 I HA 0.841 5.011 4.170 -0.001 0.000 0.315 211 I C -0.355 175.649 176.117 -0.189 0.000 1.153 211 I CA -1.325 59.955 61.300 -0.034 0.000 0.952 211 I CB 2.138 40.118 38.000 -0.034 0.000 1.287 211 I HN 0.906 nan 8.210 nan 0.000 0.472 212 V N 1.576 121.323 119.914 -0.278 0.000 3.147 212 V HA 0.634 4.754 4.120 -0.001 0.000 0.306 212 V C -1.504 174.466 176.094 -0.206 0.000 1.209 212 V CA -0.369 61.690 62.300 -0.402 0.000 1.023 212 V CB 2.391 33.812 31.823 -0.669 0.000 1.059 212 V HN 0.674 nan 8.190 nan 0.000 0.435 213 K N 1.379 121.683 120.400 -0.160 0.000 2.197 213 K HA 0.585 4.904 4.320 -0.001 0.000 0.247 213 K C -1.253 175.304 176.600 -0.071 0.000 1.077 213 K CA -0.565 55.668 56.287 -0.089 0.000 0.882 213 K CB 1.750 34.218 32.500 -0.053 0.000 1.396 213 K HN 0.576 nan 8.250 nan 0.000 0.482 214 V N 1.020 120.910 119.914 -0.040 0.000 2.461 214 V HA 0.417 4.537 4.120 -0.001 0.000 0.275 214 V C 0.819 176.905 176.094 -0.014 0.000 1.047 214 V CA 1.205 63.491 62.300 -0.024 0.000 0.955 214 V CB 0.096 31.911 31.823 -0.013 0.000 0.988 214 V HN 0.905 nan 8.190 nan 0.000 0.471 215 G N 4.695 113.490 108.800 -0.008 0.000 2.179 215 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.257 215 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.257 215 G C -0.118 174.785 174.900 0.005 0.000 1.010 215 G CA 0.419 45.520 45.100 0.002 0.000 0.736 215 G HN 0.794 nan 8.290 nan 0.000 0.513 216 D N 0.494 120.894 120.400 0.001 0.000 2.304 216 D HA 0.410 5.050 4.640 -0.001 0.000 0.250 216 D C 0.559 176.877 176.300 0.030 0.000 1.107 216 D CA -0.153 53.854 54.000 0.012 0.000 0.885 216 D CB 1.123 41.927 40.800 0.007 0.000 1.192 216 D HN 0.318 nan 8.370 nan 0.000 0.436 217 E N 2.575 122.795 120.200 0.035 0.000 2.301 217 E HA 0.369 4.719 4.350 -0.001 0.000 0.275 217 E C -1.237 175.399 176.600 0.060 0.000 1.030 217 E CA -0.328 56.098 56.400 0.043 0.000 0.852 217 E CB 0.723 30.441 29.700 0.031 0.000 1.060 217 E HN 0.163 nan 8.360 nan 0.000 0.401 218 L N 2.409 123.676 121.223 0.074 0.000 2.794 218 L HA 0.265 4.605 4.340 -0.001 0.000 0.261 218 L C -0.136 176.779 176.870 0.076 0.000 0.989 218 L CA -0.682 54.213 54.840 0.092 0.000 0.900 218 L CB 1.394 43.549 42.059 0.160 0.000 1.473 218 L HN 0.641 nan 8.230 nan 0.000 0.414 219 K N 0.186 120.618 120.400 0.053 0.000 2.274 219 K HA 0.365 4.685 4.320 -0.001 0.000 0.255 219 K C -0.469 176.144 176.600 0.023 0.000 1.005 219 K CA -0.096 56.205 56.287 0.023 0.000 0.864 219 K CB 0.256 32.754 32.500 -0.003 0.000 1.013 219 K HN 0.279 nan 8.250 nan 0.000 0.519 220 V N 2.178 122.095 119.914 0.004 0.000 3.076 220 V HA -0.050 4.069 4.120 -0.001 0.000 0.374 220 V C 0.845 176.931 176.094 -0.013 0.000 1.303 220 V CA -0.296 62.005 62.300 0.002 0.000 1.602 220 V CB 0.479 32.311 31.823 0.015 0.000 1.167 220 V HN 0.693 nan 8.190 nan 0.000 0.596 221 L N 2.398 123.606 121.223 -0.025 0.000 2.272 221 L HA -0.211 4.128 4.340 -0.001 0.000 0.233 221 L C 0.375 177.228 176.870 -0.028 0.000 1.125 221 L CA 3.250 58.071 54.840 -0.031 0.000 0.851 221 L CB -1.704 40.335 42.059 -0.033 0.000 0.933 221 L HN 0.459 nan 8.230 nan 0.000 0.452 222 P HA -0.114 nan 4.420 nan 0.000 0.231 222 P C 1.636 178.905 177.300 -0.052 0.000 1.158 222 P CA 1.454 64.538 63.100 -0.027 0.000 0.763 222 P CB 0.219 31.918 31.700 -0.002 0.000 0.805 223 I N -2.365 118.181 120.570 -0.041 0.000 4.738 223 I HA 0.101 4.270 4.170 -0.001 0.000 0.315 223 I C -0.070 176.026 176.117 -0.034 0.000 1.214 223 I CA 0.047 61.320 61.300 -0.044 0.000 1.337 223 I CB 0.319 38.295 38.000 -0.040 0.000 1.433 223 I HN -0.202 nan 8.210 nan 0.000 0.472 224 N N 1.460 120.145 118.700 -0.026 0.000 2.926 224 N HA -0.103 4.636 4.740 -0.001 0.000 0.249 224 N C -0.128 175.374 175.510 -0.014 0.000 1.100 224 N CA 0.703 53.740 53.050 -0.022 0.000 0.777 224 N CB -1.261 37.208 38.487 -0.029 0.000 1.112 224 N HN 0.308 nan 8.380 nan 0.000 0.552 225 M N 1.118 120.714 119.600 -0.007 0.000 2.162 225 M HA 0.110 4.590 4.480 -0.001 0.000 0.356 225 M C 0.747 177.052 176.300 0.010 0.000 1.303 225 M CA 0.031 55.330 55.300 -0.000 0.000 1.116 225 M CB 0.734 33.335 32.600 0.002 0.000 1.632 225 M HN 0.223 nan 8.290 nan 0.000 0.469 226 S N 2.719 118.425 115.700 0.010 0.000 2.549 226 S HA 0.482 4.952 4.470 -0.001 0.000 0.279 226 S C -0.072 174.543 174.600 0.025 0.000 1.321 226 S CA -0.655 57.556 58.200 0.019 0.000 1.054 226 S CB 0.513 63.722 63.200 0.014 0.000 0.899 226 S HN 0.759 nan 8.310 nan 0.000 0.497 227 T N -0.018 114.559 114.554 0.037 0.000 2.956 227 T HA 0.554 4.904 4.350 -0.001 0.000 0.312 227 T C -1.115 173.613 174.700 0.048 0.000 1.151 227 T CA -1.093 61.032 62.100 0.041 0.000 1.024 227 T CB 1.192 70.089 68.868 0.049 0.000 1.140 227 T HN 0.671 nan 8.240 nan 0.000 0.473 228 K N 1.376 121.799 120.400 0.039 0.000 2.118 228 K HA 0.793 5.113 4.320 -0.001 0.000 0.254 228 K C -1.195 175.427 176.600 0.038 0.000 0.961 228 K CA -1.101 55.208 56.287 0.036 0.000 0.876 228 K CB 2.196 34.712 32.500 0.026 0.000 1.077 228 K HN 0.481 nan 8.250 nan 0.000 0.440 229 V N 2.801 122.735 119.914 0.032 0.000 2.624 229 V HA 0.196 4.316 4.120 -0.001 0.000 0.294 229 V C 0.618 176.720 176.094 0.015 0.000 1.077 229 V CA -0.772 61.545 62.300 0.029 0.000 0.905 229 V CB 1.394 33.239 31.823 0.036 0.000 1.025 229 V HN 0.829 nan 8.190 nan 0.000 0.440 230 R N 2.147 122.657 120.500 0.017 0.000 2.051 230 R HA 0.113 4.453 4.340 -0.001 0.000 0.225 230 R C 1.176 177.481 176.300 0.009 0.000 1.155 230 R CA 1.294 57.400 56.100 0.010 0.000 0.945 230 R CB 0.160 30.468 30.300 0.013 0.000 0.840 230 R HN 0.623 nan 8.270 nan 0.000 0.432 231 S N -0.513 115.198 115.700 0.019 0.000 2.617 231 S HA 0.479 4.948 4.470 -0.001 0.000 0.283 231 S C -0.826 173.795 174.600 0.035 0.000 1.189 231 S CA -0.742 57.473 58.200 0.026 0.000 1.036 231 S CB 1.061 64.280 63.200 0.031 0.000 1.014 231 S HN 0.184 nan 8.310 nan 0.000 0.522 232 I N 3.319 123.916 120.570 0.045 0.000 2.466 232 I HA 0.292 4.462 4.170 -0.001 0.000 0.279 232 I C 0.484 176.671 176.117 0.116 0.000 1.033 232 I CA 0.052 61.393 61.300 0.069 0.000 1.123 232 I CB 1.563 39.589 38.000 0.043 0.000 1.237 232 I HN 0.717 nan 8.210 nan 0.000 0.460 233 Q N 5.514 125.390 119.800 0.127 0.000 2.336 233 Q HA -0.038 4.301 4.340 -0.001 0.000 0.231 233 Q C -0.484 175.631 176.000 0.191 0.000 0.900 233 Q CA -0.136 55.749 55.803 0.135 0.000 0.966 233 Q CB -0.192 28.623 28.738 0.128 0.000 1.219 233 Q HN 0.561 nan 8.270 nan 0.000 0.412 234 Y N 0.657 121.028 120.300 0.118 0.000 2.620 234 Y HA 0.032 4.582 4.550 -0.001 0.000 0.330 234 Y C -0.263 175.795 175.900 0.264 0.000 1.186 234 Y CA -0.211 57.986 58.100 0.162 0.000 1.467 234 Y CB 0.104 38.622 38.460 0.098 0.000 1.262 234 Y HN 0.421 nan 8.280 nan 0.000 0.550 235 F N 5.598 124.998 119.950 -0.916 0.000 2.969 235 F HA -0.356 4.171 4.527 -0.001 0.000 0.273 235 F C 0.929 176.520 175.800 -0.349 0.000 0.986 235 F CA 0.838 58.358 58.000 -0.800 0.000 0.926 235 F CB -1.151 37.067 39.000 -1.304 0.000 0.887 235 F HN 0.828 nan 8.300 nan 0.000 0.816 236 K N -1.154 119.135 120.400 -0.185 0.000 2.927 236 K HA -0.277 4.043 4.320 -0.001 0.000 0.265 236 K C 0.231 176.756 176.600 -0.124 0.000 1.037 236 K CA 1.655 57.838 56.287 -0.173 0.000 0.783 236 K CB -1.215 31.109 32.500 -0.294 0.000 1.211 236 K HN 0.823 nan 8.250 nan 0.000 0.470 237 E N -0.243 119.914 120.200 -0.072 0.000 2.256 237 E HA 0.365 4.714 4.350 -0.001 0.000 0.268 237 E C -0.452 176.166 176.600 0.030 0.000 0.877 237 E CA -0.880 55.503 56.400 -0.027 0.000 0.757 237 E CB 1.680 31.367 29.700 -0.021 0.000 1.183 237 E HN 0.118 nan 8.360 nan 0.000 0.418 238 S N 2.117 117.834 115.700 0.028 0.000 2.498 238 S HA 0.418 4.887 4.470 -0.001 0.000 0.281 238 S C 0.264 174.898 174.600 0.056 0.000 1.265 238 S CA -0.330 57.897 58.200 0.045 0.000 1.071 238 S CB 0.277 63.495 63.200 0.029 0.000 0.894 238 S HN 0.488 nan 8.310 nan 0.000 0.491 239 V N 3.070 123.029 119.914 0.074 0.000 3.101 239 V HA 0.510 4.629 4.120 -0.001 0.000 0.311 239 V C -0.129 175.998 176.094 0.054 0.000 1.536 239 V CA -0.788 61.553 62.300 0.069 0.000 1.004 239 V CB 1.515 33.401 31.823 0.106 0.000 1.040 239 V HN 0.836 nan 8.190 nan 0.000 0.480 240 M N -1.152 118.466 119.600 0.030 0.000 1.836 240 M HA 0.339 4.819 4.480 -0.001 0.000 0.176 240 M C -0.225 176.047 176.300 -0.046 0.000 1.652 240 M CA 0.061 55.357 55.300 -0.007 0.000 0.869 240 M CB -0.376 32.212 32.600 -0.019 0.000 1.562 240 M HN 0.505 nan 8.290 nan 0.000 0.606 241 E N 2.649 122.818 120.200 -0.050 0.000 2.637 241 E HA 0.293 4.642 4.350 -0.001 0.000 0.231 241 E C -0.453 176.085 176.600 -0.104 0.000 1.226 241 E CA 0.434 56.788 56.400 -0.077 0.000 0.950 241 E CB -0.881 28.787 29.700 -0.052 0.000 1.049 241 E HN 0.350 nan 8.360 nan 0.000 0.494 242 A N 4.178 126.910 122.820 -0.146 0.000 2.293 242 A HA 0.305 4.625 4.320 -0.001 0.000 0.312 242 A C 0.378 177.859 177.584 -0.172 0.000 1.309 242 A CA -0.906 51.017 52.037 -0.189 0.000 0.839 242 A CB 0.481 19.373 19.000 -0.181 0.000 1.155 242 A HN 0.348 nan 8.150 nan 0.000 0.501 243 K N 1.128 121.432 120.400 -0.159 0.000 2.879 243 K HA 0.348 4.668 4.320 -0.001 0.000 0.324 243 K C 0.665 177.211 176.600 -0.090 0.000 1.081 243 K CA 0.588 56.808 56.287 -0.111 0.000 1.003 243 K CB 0.189 32.626 32.500 -0.105 0.000 0.988 243 K HN 0.723 nan 8.250 nan 0.000 0.446 244 A N -0.258 122.521 122.820 -0.068 0.000 2.290 244 A HA 0.529 4.848 4.320 -0.001 0.000 0.310 244 A C 0.385 177.932 177.584 -0.062 0.000 1.202 244 A CA 0.186 52.197 52.037 -0.044 0.000 0.837 244 A CB 0.504 19.483 19.000 -0.034 0.000 1.139 244 A HN 0.739 nan 8.150 nan 0.000 0.509 245 G N 2.158 110.929 108.800 -0.048 0.000 2.226 245 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.176 245 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.176 245 G C -0.779 174.086 174.900 -0.058 0.000 1.042 245 G CA -0.020 45.054 45.100 -0.043 0.000 0.732 245 G HN 0.952 nan 8.290 nan 0.000 0.494 246 D N -0.347 120.013 120.400 -0.067 0.000 2.620 246 D HA 0.302 4.942 4.640 -0.001 0.000 0.252 246 D C 0.205 176.536 176.300 0.051 0.000 1.207 246 D CA -0.839 53.120 54.000 -0.067 0.000 0.884 246 D CB 1.368 41.952 40.800 -0.360 0.000 1.262 246 D HN 0.170 nan 8.370 nan 0.000 0.552 247 R N 1.887 122.458 120.500 0.118 0.000 4.113 247 R HA 0.137 4.476 4.340 -0.001 0.000 0.179 247 R C 0.605 176.925 176.300 0.033 0.000 1.781 247 R CA -0.262 55.842 56.100 0.006 0.000 1.402 247 R CB -0.483 29.765 30.300 -0.087 0.000 1.375 247 R HN 0.435 nan 8.270 nan 0.000 0.786 248 V N -0.850 119.131 119.914 0.111 0.000 3.264 248 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 248 V C 0.628 176.773 176.094 0.086 0.000 1.086 248 V CA -0.456 61.949 62.300 0.176 0.000 1.090 248 V CB 1.370 33.282 31.823 0.150 0.000 1.112 248 V HN 0.419 nan 8.190 nan 0.000 0.472 249 G N 2.114 111.005 108.800 0.153 0.000 2.420 249 G HA2 0.675 4.635 3.960 -0.001 0.000 0.331 249 G HA3 0.675 4.635 3.960 -0.001 0.000 0.331 249 G C -0.848 174.124 174.900 0.120 0.000 1.168 249 G CA -0.933 44.258 45.100 0.152 0.000 0.936 249 G HN 0.592 nan 8.290 nan 0.000 0.479 250 M N 0.968 120.637 119.600 0.115 0.000 2.326 250 M HA 0.538 5.017 4.480 -0.001 0.000 0.292 250 M C -0.411 175.946 176.300 0.096 0.000 1.081 250 M CA -1.140 54.219 55.300 0.098 0.000 0.919 250 M CB 1.744 34.407 32.600 0.104 0.000 1.634 250 M HN 0.620 nan 8.290 nan 0.000 0.451 251 A N 5.420 128.287 122.820 0.078 0.000 2.271 251 A HA 0.907 5.226 4.320 -0.001 0.000 0.317 251 A C -0.563 177.058 177.584 0.061 0.000 1.245 251 A CA -0.520 51.559 52.037 0.070 0.000 0.857 251 A CB 0.646 19.681 19.000 0.059 0.000 1.175 251 A HN 0.837 nan 8.150 nan 0.000 0.512 252 I N 1.155 121.762 120.570 0.061 0.000 2.785 252 I HA 0.348 4.518 4.170 -0.001 0.000 0.302 252 I C -0.171 175.973 176.117 0.045 0.000 1.069 252 I CA -0.780 60.553 61.300 0.055 0.000 1.045 252 I CB 2.179 40.218 38.000 0.065 0.000 1.236 252 I HN 0.656 nan 8.210 nan 0.000 0.429 253 Q N 1.825 121.649 119.800 0.039 0.000 2.222 253 Q HA 0.464 4.803 4.340 -0.001 0.000 0.252 253 Q C 0.425 176.442 176.000 0.029 0.000 0.926 253 Q CA -0.503 55.319 55.803 0.031 0.000 0.899 253 Q CB 1.589 30.343 28.738 0.027 0.000 1.250 253 Q HN 0.976 nan 8.270 nan 0.000 0.441 254 G N 0.617 109.431 108.800 0.023 0.000 2.351 254 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.297 254 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.297 254 G C -0.512 174.401 174.900 0.021 0.000 1.054 254 G CA 0.040 45.151 45.100 0.019 0.000 1.123 254 G HN 0.369 nan 8.290 nan 0.000 0.512 255 V N 0.456 120.383 119.914 0.023 0.000 2.882 255 V HA 0.368 4.488 4.120 -0.001 0.000 0.295 255 V C -0.479 175.628 176.094 0.021 0.000 1.273 255 V CA -1.297 61.017 62.300 0.024 0.000 0.949 255 V CB 1.982 33.826 31.823 0.035 0.000 1.071 255 V HN 0.346 nan 8.190 nan 0.000 0.432 256 D N 1.810 122.218 120.400 0.013 0.000 2.466 256 D HA 0.632 5.271 4.640 -0.001 0.000 0.262 256 D C 1.016 177.316 176.300 -0.000 0.000 1.177 256 D CA 0.262 54.267 54.000 0.008 0.000 1.035 256 D CB 2.246 43.047 40.800 0.003 0.000 1.105 256 D HN 0.592 nan 8.370 nan 0.000 0.551 257 A N 0.260 123.075 122.820 -0.009 0.000 1.855 257 A HA -0.082 4.238 4.320 -0.001 0.000 0.213 257 A C 1.593 179.118 177.584 -0.097 0.000 1.195 257 A CA 1.226 53.240 52.037 -0.038 0.000 0.610 257 A CB 0.006 18.996 19.000 -0.017 0.000 0.837 257 A HN 0.185 nan 8.150 nan 0.000 0.444 258 K N 0.021 120.382 120.400 -0.065 0.000 2.410 258 K HA 0.183 4.502 4.320 -0.001 0.000 0.200 258 K C 0.851 177.443 176.600 -0.014 0.000 1.023 258 K CA 0.112 56.359 56.287 -0.066 0.000 1.149 258 K CB 0.541 33.016 32.500 -0.042 0.000 0.859 258 K HN 0.369 nan 8.250 nan 0.000 0.514 259 Q N 0.692 120.487 119.800 -0.008 0.000 2.282 259 Q HA 0.133 4.473 4.340 -0.001 0.000 0.205 259 Q C 0.280 176.298 176.000 0.031 0.000 0.915 259 Q CA 0.041 55.852 55.803 0.013 0.000 0.949 259 Q CB -0.130 28.611 28.738 0.004 0.000 1.035 259 Q HN 0.401 nan 8.270 nan 0.000 0.484 260 I N -3.113 117.471 120.570 0.024 0.000 2.339 260 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 260 I C 0.202 176.377 176.117 0.097 0.000 0.994 260 I CA -0.794 60.528 61.300 0.036 0.000 1.191 260 I CB 0.796 38.778 38.000 -0.030 0.000 1.343 260 I HN -0.200 nan 8.210 nan 0.000 0.458 261 Y N 5.501 125.773 120.300 -0.046 0.000 2.490 261 Y HA 0.214 4.764 4.550 -0.000 0.000 0.281 261 Y C 1.621 177.496 175.900 -0.041 0.000 1.174 261 Y CA -0.034 58.041 58.100 -0.041 0.000 1.295 261 Y CB -0.118 38.327 38.460 -0.026 0.000 1.062 261 Y HN 0.843 nan 8.280 nan 0.000 0.522 262 R N -0.990 119.481 120.500 -0.048 0.000 3.936 262 R HA -0.143 4.196 4.340 -0.001 0.000 0.366 262 R C -0.078 176.187 176.300 -0.058 0.000 1.158 262 R CA 0.652 56.691 56.100 -0.101 0.000 0.969 262 R CB -1.424 28.766 30.300 -0.183 0.000 1.504 262 R HN 0.528 nan 8.270 nan 0.000 0.538 266 L N 4.741 125.916 121.223 -0.079 0.000 2.713 266 L HA 0.198 4.537 4.340 -0.001 0.000 0.245 266 L C 0.788 177.511 176.870 -0.244 0.000 1.169 266 L CA 0.951 55.746 54.840 -0.074 0.000 0.962 266 L CB -0.440 41.639 42.059 0.033 0.000 1.161 266 L HN 0.560 nan 8.230 nan 0.000 0.427 267 T N -0.446 113.953 114.554 -0.258 0.000 2.902 267 T HA 0.286 4.636 4.350 -0.001 0.000 0.301 267 T C 0.651 175.275 174.700 -0.126 0.000 1.012 267 T CA 0.486 62.406 62.100 -0.300 0.000 1.151 267 T CB 0.509 69.333 68.868 -0.074 0.000 0.946 267 T HN 0.571 nan 8.240 nan 0.000 0.542 268 S N 2.695 118.355 115.700 -0.067 0.000 2.921 268 S HA 0.790 5.259 4.470 -0.001 0.000 0.315 268 S C 0.038 174.711 174.600 0.121 0.000 1.087 268 S CA -0.896 57.354 58.200 0.083 0.000 0.877 268 S CB 1.493 64.827 63.200 0.222 0.000 1.340 268 S HN 0.781 nan 8.310 nan 0.000 0.622 269 K N -0.398 120.069 120.400 0.113 0.000 1.789 269 K HA -0.208 4.112 4.320 -0.001 0.000 0.500 269 K C -0.020 176.580 176.600 -0.001 0.000 1.852 269 K CA 1.116 57.454 56.287 0.086 0.000 0.769 269 K CB -1.484 31.111 32.500 0.158 0.000 1.303 269 K HN 0.856 nan 8.250 nan 0.000 0.656 270 D N 1.231 121.614 120.400 -0.028 0.000 2.363 270 D HA -0.057 4.582 4.640 -0.001 0.000 0.226 270 D C -0.288 175.838 176.300 -0.290 0.000 1.020 270 D CA 0.952 54.886 54.000 -0.110 0.000 0.892 270 D CB -0.169 40.590 40.800 -0.068 0.000 0.900 270 D HN 0.460 nan 8.370 nan 0.000 0.531 271 T N 1.138 115.414 114.554 -0.462 0.000 2.076 271 T HA -0.218 4.132 4.350 -0.001 0.000 0.264 271 T C 1.108 175.321 174.700 -0.813 0.000 1.051 271 T CA 0.687 62.163 62.100 -1.039 0.000 2.020 271 T CB 0.001 68.592 68.868 -0.462 0.000 1.024 271 T HN 0.311 nan 8.240 nan 0.000 0.392 272 K N 4.345 124.120 120.400 -1.043 0.000 2.525 272 K HA 0.159 4.479 4.320 -0.001 0.000 0.192 272 K C 1.050 177.508 176.600 -0.237 0.000 1.029 272 K CA 0.084 56.120 56.287 -0.418 0.000 1.029 272 K CB 0.068 32.451 32.500 -0.196 0.000 0.814 272 K HN 0.565 nan 8.250 nan 0.000 0.503 273 L N 1.750 122.849 121.223 -0.206 0.000 2.516 273 L HA -0.060 4.279 4.340 -0.001 0.000 0.288 273 L C 0.311 177.104 176.870 -0.129 0.000 1.246 273 L CA 0.518 55.323 54.840 -0.058 0.000 0.844 273 L CB 0.083 42.145 42.059 0.004 0.000 1.106 273 L HN 0.281 nan 8.230 nan 0.000 0.509 274 Q N 1.500 121.225 119.800 -0.124 0.000 2.759 274 Q HA 0.150 4.490 4.340 -0.001 0.000 0.225 274 Q C -1.159 174.771 176.000 -0.115 0.000 0.823 274 Q CA -0.449 55.246 55.803 -0.181 0.000 0.828 274 Q CB 1.321 29.849 28.738 -0.351 0.000 1.425 274 Q HN 0.673 nan 8.270 nan 0.000 0.449 275 T N 2.710 117.230 114.554 -0.057 0.000 2.718 275 T HA 0.041 4.391 4.350 -0.001 0.000 0.265 275 T C 0.150 174.854 174.700 0.006 0.000 1.014 275 T CA 0.547 62.642 62.100 -0.009 0.000 1.172 275 T CB 0.013 68.872 68.868 -0.015 0.000 1.007 275 T HN 0.345 nan 8.240 nan 0.000 0.500 276 V N 2.765 122.724 119.914 0.075 0.000 3.204 276 V HA 0.562 4.682 4.120 -0.001 0.000 0.316 276 V C 0.785 176.942 176.094 0.106 0.000 1.160 276 V CA -0.663 61.713 62.300 0.127 0.000 1.044 276 V CB 2.244 34.249 31.823 0.304 0.000 1.136 276 V HN 0.890 nan 8.190 nan 0.000 0.455 277 D N -1.349 119.119 120.400 0.113 0.000 2.042 277 D HA 0.147 4.787 4.640 -0.001 0.000 0.351 277 D C -0.174 176.183 176.300 0.096 0.000 1.053 277 D CA 0.095 54.146 54.000 0.085 0.000 0.903 277 D CB 0.750 41.583 40.800 0.055 0.000 1.749 277 D HN 0.335 nan 8.370 nan 0.000 0.537 278 K N 1.208 121.678 120.400 0.117 0.000 2.507 278 K HA 0.473 4.793 4.320 -0.001 0.000 0.253 278 K C -0.922 175.765 176.600 0.146 0.000 0.969 278 K CA -0.604 55.750 56.287 0.112 0.000 0.908 278 K CB 1.721 34.269 32.500 0.080 0.000 1.127 278 K HN 0.185 nan 8.250 nan 0.000 0.437 279 I N -0.557 120.086 120.570 0.122 0.000 2.969 279 I HA 0.635 4.804 4.170 -0.001 0.000 0.307 279 I C -0.475 175.689 176.117 0.079 0.000 1.149 279 I CA -1.366 59.953 61.300 0.033 0.000 1.008 279 I CB 2.032 39.978 38.000 -0.091 0.000 1.232 279 I HN 0.084 nan 8.210 nan 0.000 0.435 280 V N 1.926 121.843 119.914 0.006 0.000 2.733 280 V HA 0.961 5.081 4.120 -0.001 0.000 0.306 280 V C -0.215 175.884 176.094 0.008 0.000 1.084 280 V CA -0.336 62.039 62.300 0.125 0.000 0.905 280 V CB 1.385 33.370 31.823 0.271 0.000 1.010 280 V HN 1.235 nan 8.190 nan 0.000 0.424 281 A N 3.339 126.148 122.820 -0.017 0.000 2.524 281 A HA 0.837 5.157 4.320 -0.001 0.000 0.286 281 A C -0.734 176.729 177.584 -0.202 0.000 1.203 281 A CA -0.847 51.116 52.037 -0.124 0.000 0.736 281 A CB 1.765 20.631 19.000 -0.224 0.000 1.322 281 A HN 0.714 nan 8.150 nan 0.000 0.424 282 K N 1.678 121.861 120.400 -0.363 0.000 2.244 282 K HA 0.378 4.698 4.320 -0.001 0.000 0.263 282 K C -0.613 175.718 176.600 -0.449 0.000 1.103 282 K CA -0.384 55.532 56.287 -0.618 0.000 0.966 282 K CB -0.231 31.848 32.500 -0.702 0.000 1.429 282 K HN 0.523 nan 8.250 nan 0.000 0.434 283 I N 2.676 123.025 120.570 -0.369 0.000 2.764 283 I HA 0.203 4.373 4.170 -0.001 0.000 0.294 283 I C 0.073 175.991 176.117 -0.331 0.000 1.045 283 I CA -0.348 60.759 61.300 -0.322 0.000 1.340 283 I CB 0.952 38.836 38.000 -0.193 0.000 1.436 283 I HN 0.507 nan 8.210 nan 0.000 0.567 284 K N 5.135 125.312 120.400 -0.372 0.000 2.716 284 K HA 0.382 4.702 4.320 -0.001 0.000 0.249 284 K C -0.492 175.926 176.600 -0.302 0.000 1.004 284 K CA -0.544 55.543 56.287 -0.332 0.000 0.968 284 K CB 1.991 34.243 32.500 -0.414 0.000 1.214 284 K HN 0.605 nan 8.250 nan 0.000 0.476 285 I N 0.083 120.501 120.570 -0.254 0.000 2.815 285 I HA -0.011 4.159 4.170 -0.001 0.000 0.291 285 I C 0.610 176.511 176.117 -0.361 0.000 1.209 285 I CA 0.056 61.182 61.300 -0.290 0.000 1.431 285 I CB 0.656 38.515 38.000 -0.236 0.000 1.351 285 I HN 0.482 nan 8.210 nan 0.000 0.585 286 S N 2.680 118.166 115.700 -0.356 0.000 2.549 286 S HA 0.008 4.478 4.470 -0.001 0.000 0.286 286 S C 0.713 175.198 174.600 -0.193 0.000 1.314 286 S CA 0.023 58.107 58.200 -0.194 0.000 1.062 286 S CB 1.062 64.219 63.200 -0.072 0.000 0.865 286 S HN 0.895 nan 8.310 nan 0.000 0.498 287 D N 1.558 121.977 120.400 0.031 0.000 2.558 287 D HA -0.231 4.408 4.640 -0.001 0.000 0.190 287 D C 0.304 176.464 176.300 -0.232 0.000 1.047 287 D CA 1.744 55.696 54.000 -0.080 0.000 0.880 287 D CB -0.509 40.291 40.800 -0.000 0.000 0.926 287 D HN 0.773 nan 8.370 nan 0.000 0.465 288 I N 1.335 121.855 120.570 -0.082 0.000 2.705 288 I HA -0.121 4.049 4.170 -0.001 0.000 0.291 288 I C 0.025 176.134 176.117 -0.013 0.000 1.146 288 I CA -0.090 61.222 61.300 0.020 0.000 1.383 288 I CB -0.206 37.811 38.000 0.029 0.000 1.454 288 I HN -0.057 nan 8.210 nan 0.000 0.581 289 F N 5.779 125.764 119.950 0.059 0.000 2.665 289 F HA 0.025 4.551 4.527 -0.001 0.000 0.360 289 F C 1.504 177.357 175.800 0.087 0.000 1.168 289 F CA 0.075 58.116 58.000 0.067 0.000 1.366 289 F CB -0.526 38.507 39.000 0.054 0.000 1.592 289 F HN 0.341 nan 8.300 nan 0.000 0.610 290 K N 0.113 120.637 120.400 0.207 0.000 2.500 290 K HA 0.108 4.427 4.320 -0.001 0.000 0.206 290 K C -1.235 175.561 176.600 0.327 0.000 1.034 290 K CA 0.082 56.498 56.287 0.215 0.000 1.179 290 K CB -0.345 32.255 32.500 0.168 0.000 0.884 290 K HN 0.168 nan 8.250 nan 0.000 0.493 291 Y N 0.468 120.804 120.300 0.061 0.000 2.350 291 Y HA 0.355 4.905 4.550 -0.001 0.000 0.338 291 Y C -0.134 175.799 175.900 0.055 0.000 0.961 291 Y CA -1.974 56.153 58.100 0.044 0.000 1.100 291 Y CB 1.040 39.513 38.460 0.022 0.000 1.179 291 Y HN -0.012 nan 8.280 nan 0.000 0.454 292 N N 4.221 122.885 118.700 -0.061 0.000 2.458 292 N HA 0.063 4.802 4.740 -0.001 0.000 0.258 292 N C -0.059 175.448 175.510 -0.004 0.000 1.219 292 N CA 0.315 53.342 53.050 -0.039 0.000 0.902 292 N CB 0.774 39.197 38.487 -0.105 0.000 1.076 292 N HN 0.732 nan 8.380 nan 0.000 0.455 293 L N 2.504 123.748 121.223 0.035 0.000 2.939 293 L HA 0.150 4.489 4.340 -0.001 0.000 0.239 293 L C 0.564 177.453 176.870 0.031 0.000 1.325 293 L CA -0.149 54.721 54.840 0.049 0.000 1.170 293 L CB -0.862 41.239 42.059 0.069 0.000 1.538 293 L HN 0.262 nan 8.230 nan 0.000 0.452 294 T N 1.304 115.858 114.554 0.000 0.000 2.884 294 T HA 0.231 4.580 4.350 -0.001 0.000 0.298 294 T C -2.188 172.512 174.700 -0.000 0.000 0.998 294 T CA -0.813 61.288 62.100 0.001 0.000 1.124 294 T CB 1.055 69.908 68.868 -0.026 0.000 0.931 294 T HN 0.044 nan 8.240 nan 0.000 0.531 295 P HA 0.238 nan 4.420 nan 0.000 0.274 295 P C -0.728 176.551 177.300 -0.035 0.000 1.231 295 P CA -0.434 62.669 63.100 0.005 0.000 0.790 295 P CB 0.335 32.067 31.700 0.053 0.000 0.951 296 K N 1.312 121.657 120.400 -0.093 0.000 6.536 296 K HA -0.158 4.162 4.320 -0.001 0.000 0.703 296 K C -0.916 175.626 176.600 -0.097 0.000 1.892 296 K CA 0.671 56.889 56.287 -0.116 0.000 1.651 296 K CB -1.113 31.333 32.500 -0.090 0.000 1.852 296 K HN 0.503 nan 8.250 nan 0.000 0.324 297 M N 2.559 122.083 119.600 -0.128 0.000 2.378 297 M HA 0.264 4.744 4.480 -0.001 0.000 0.289 297 M C -0.447 175.796 176.300 -0.096 0.000 1.136 297 M CA -0.969 54.274 55.300 -0.095 0.000 0.917 297 M CB 2.164 34.717 32.600 -0.079 0.000 1.669 297 M HN 0.030 nan 8.290 nan 0.000 0.461 298 K N 3.582 123.943 120.400 -0.064 0.000 2.206 298 K HA 0.463 4.782 4.320 -0.001 0.000 0.268 298 K C -0.645 175.922 176.600 -0.056 0.000 1.111 298 K CA -0.079 56.163 56.287 -0.075 0.000 0.955 298 K CB 0.142 32.602 32.500 -0.066 0.000 1.406 298 K HN 0.641 nan 8.250 nan 0.000 0.427 299 V N -0.280 119.602 119.914 -0.054 0.000 3.221 299 V HA 0.587 4.707 4.120 -0.001 0.000 0.305 299 V C -0.703 175.315 176.094 -0.127 0.000 1.263 299 V CA -1.012 61.313 62.300 0.043 0.000 1.048 299 V CB 1.431 33.369 31.823 0.192 0.000 1.203 299 V HN 0.598 nan 8.190 nan 0.000 0.476 300 H N 0.199 119.340 119.070 0.117 0.000 2.529 300 H HA 0.804 5.359 4.556 -0.001 0.000 0.348 300 H C -0.787 174.607 175.328 0.110 0.000 1.079 300 H CA -0.356 55.752 56.048 0.100 0.000 1.198 300 H CB 1.587 31.387 29.762 0.063 0.000 1.521 300 H HN 0.747 nan 8.280 nan 0.000 0.514 301 L N 2.511 123.857 121.223 0.204 0.000 2.344 301 L HA 0.475 4.815 4.340 -0.001 0.000 0.272 301 L C -0.673 176.245 176.870 0.081 0.000 1.035 301 L CA -0.417 54.489 54.840 0.111 0.000 0.807 301 L CB 1.048 43.151 42.059 0.074 0.000 1.237 301 L HN 0.678 nan 8.230 nan 0.000 0.442 302 N N 3.281 122.001 118.700 0.033 0.000 2.346 302 N HA 0.632 5.372 4.740 -0.001 0.000 0.289 302 N C -1.654 173.876 175.510 0.033 0.000 1.027 302 N CA -0.333 52.742 53.050 0.041 0.000 0.864 302 N CB 2.408 40.922 38.487 0.045 0.000 1.370 302 N HN 0.326 nan 8.380 nan 0.000 0.481 303 V N -0.681 119.254 119.914 0.035 0.000 3.012 303 V HA 0.552 4.672 4.120 -0.001 0.000 0.307 303 V C 0.603 176.712 176.094 0.026 0.000 1.166 303 V CA -1.095 61.223 62.300 0.029 0.000 0.974 303 V CB 1.826 33.666 31.823 0.029 0.000 1.040 303 V HN 0.878 nan 8.190 nan 0.000 0.428 304 G N 6.164 114.972 108.800 0.013 0.000 2.196 304 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.261 304 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.261 304 G C 0.689 175.594 174.900 0.010 0.000 0.832 304 G CA 0.698 45.801 45.100 0.005 0.000 1.246 304 G HN 1.964 nan 8.290 nan 0.000 0.383 305 M N -2.213 117.390 119.600 0.005 0.000 2.237 305 M HA -0.207 4.273 4.480 -0.001 0.000 0.198 305 M C -0.606 175.699 176.300 0.007 0.000 0.321 305 M CA 1.463 56.766 55.300 0.004 0.000 0.398 305 M CB -2.227 30.369 32.600 -0.006 0.000 1.251 305 M HN 0.450 nan 8.290 nan 0.000 0.921 306 L N 1.211 122.447 121.223 0.022 0.000 2.356 306 L HA 0.646 4.986 4.340 -0.001 0.000 0.277 306 L C -0.080 176.817 176.870 0.044 0.000 0.996 306 L CA -0.621 54.239 54.840 0.033 0.000 0.822 306 L CB 2.052 44.141 42.059 0.050 0.000 1.256 306 L HN 0.343 nan 8.230 nan 0.000 0.413 307 I N 5.465 126.065 120.570 0.049 0.000 2.621 307 I HA 0.225 4.395 4.170 -0.001 0.000 0.276 307 I C -0.164 176.030 176.117 0.129 0.000 1.118 307 I CA -0.538 60.808 61.300 0.076 0.000 1.159 307 I CB 1.202 39.222 38.000 0.033 0.000 1.357 307 I HN 0.261 nan 8.210 nan 0.000 0.513 308 V N 3.253 123.246 119.914 0.133 0.000 2.769 308 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 308 V C -2.686 173.473 176.094 0.110 0.000 1.058 308 V CA -2.224 60.153 62.300 0.129 0.000 0.952 308 V CB 1.850 33.728 31.823 0.092 0.000 1.019 308 V HN 0.188 nan 8.190 nan 0.000 0.445 309 P HA 0.722 nan 4.420 nan 0.000 0.282 309 P C -0.340 176.949 177.300 -0.018 0.000 1.286 309 P CA 0.528 63.549 63.100 -0.131 0.000 0.777 309 P CB 0.672 32.257 31.700 -0.192 0.000 1.184 310 A N -2.012 120.785 122.820 -0.038 0.000 2.429 310 A HA 0.547 4.866 4.320 -0.001 0.000 0.295 310 A C -1.792 175.756 177.584 -0.061 0.000 1.032 310 A CA -0.141 51.904 52.037 0.013 0.000 0.572 310 A CB 0.022 19.113 19.000 0.150 0.000 1.487 310 A HN 0.394 nan 8.150 nan 0.000 0.632 311 V N -3.306 116.534 119.914 -0.124 0.000 2.851 311 V HA 0.903 5.022 4.120 -0.001 0.000 0.307 311 V C -0.100 175.693 176.094 -0.501 0.000 1.129 311 V CA -0.258 61.894 62.300 -0.246 0.000 0.932 311 V CB 0.909 32.629 31.823 -0.172 0.000 1.024 311 V HN 2.456 nan 8.190 nan 0.000 0.426 312 A N 3.008 125.463 122.820 -0.609 0.000 2.312 312 A HA 0.904 5.224 4.320 -0.001 0.000 0.326 312 A C -0.424 176.957 177.584 -0.339 0.000 1.172 312 A CA -0.694 50.870 52.037 -0.788 0.000 0.821 312 A CB 1.642 20.152 19.000 -0.816 0.000 1.166 312 A HN 1.643 nan 8.150 nan 0.000 0.493 313 V N 4.817 124.603 119.914 -0.214 0.000 2.558 313 V HA 0.252 4.372 4.120 -0.001 0.000 0.261 313 V C -2.337 173.833 176.094 0.128 0.000 0.958 313 V CA -1.142 61.132 62.300 -0.043 0.000 0.852 313 V CB 0.949 32.735 31.823 -0.061 0.000 1.067 313 V HN 0.887 nan 8.190 nan 0.000 0.468 314 P HA 0.244 nan 4.420 nan 0.000 0.269 314 P C -0.762 176.684 177.300 0.243 0.000 1.211 314 P CA 0.447 63.602 63.100 0.092 0.000 0.781 314 P CB 0.703 32.439 31.700 0.059 0.000 0.877 315 F N -2.341 117.660 119.950 0.085 0.000 2.767 315 F HA 0.497 5.024 4.527 -0.001 0.000 0.317 315 F C -1.368 174.481 175.800 0.081 0.000 1.119 315 F CA -1.285 56.752 58.000 0.061 0.000 0.971 315 F CB 0.696 39.706 39.000 0.018 0.000 1.251 315 F HN 0.401 nan 8.300 nan 0.000 0.450 316 K N 1.552 122.108 120.400 0.260 0.000 2.280 316 K HA 0.666 4.986 4.320 -0.001 0.000 0.234 316 K C -1.518 175.169 176.600 0.145 0.000 1.028 316 K CA -1.189 55.195 56.287 0.162 0.000 0.882 316 K CB 2.493 35.077 32.500 0.140 0.000 1.194 316 K HN 0.807 nan 8.250 nan 0.000 0.458 317 K N 1.593 122.011 120.400 0.030 0.000 2.527 317 K HA 0.275 4.594 4.320 -0.001 0.000 0.240 317 K C -1.790 174.794 176.600 -0.026 0.000 0.989 317 K CA -0.629 55.625 56.287 -0.056 0.000 0.985 317 K CB 1.309 33.686 32.500 -0.205 0.000 1.221 317 K HN 0.490 nan 8.250 nan 0.000 0.458 318 V N 2.949 122.827 119.914 -0.061 0.000 2.588 318 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 318 V C -0.311 175.558 176.094 -0.375 0.000 1.042 318 V CA -0.795 61.452 62.300 -0.088 0.000 0.877 318 V CB 2.013 33.880 31.823 0.073 0.000 0.996 318 V HN 0.712 nan 8.190 nan 0.000 0.425 319 T N 5.199 119.565 114.554 -0.313 0.000 2.867 319 T HA 0.639 4.989 4.350 -0.001 0.000 0.282 319 T C 0.122 174.629 174.700 -0.322 0.000 1.000 319 T CA -0.038 61.789 62.100 -0.456 0.000 1.042 319 T CB 1.006 69.749 68.868 -0.208 0.000 0.973 319 T HN 0.716 nan 8.240 nan 0.000 0.465 320 F N -1.573 118.380 119.950 0.007 0.000 3.043 320 F HA 0.472 4.999 4.527 -0.000 0.000 0.400 320 F C 0.970 176.771 175.800 0.003 0.000 1.022 320 F CA -0.783 57.221 58.000 0.005 0.000 1.005 320 F CB 0.012 39.015 39.000 0.005 0.000 1.338 320 F HN 0.609 nan 8.300 nan 0.000 0.543 321 G N 0.839 109.748 108.800 0.183 0.000 4.543 321 G HA2 0.326 4.286 3.960 -0.001 0.000 0.286 321 G HA3 0.326 4.286 3.960 -0.001 0.000 0.286 321 G C 0.617 175.530 174.900 0.021 0.000 1.112 321 G CA -0.208 44.991 45.100 0.166 0.000 0.870 321 G HN 0.036 nan 8.290 nan 0.000 0.540 322 K N -0.433 119.953 120.400 -0.023 0.000 3.529 322 K HA -0.158 4.162 4.320 -0.001 0.000 0.313 322 K C -0.210 176.342 176.600 -0.080 0.000 1.316 322 K CA 1.345 57.608 56.287 -0.040 0.000 0.988 322 K CB -1.714 30.779 32.500 -0.010 0.000 1.252 322 K HN 0.468 nan 8.250 nan 0.000 0.438 323 T N 1.415 115.883 114.554 -0.143 0.000 2.890 323 T HA 0.298 4.647 4.350 -0.001 0.000 0.295 323 T C 0.264 174.772 174.700 -0.320 0.000 0.993 323 T CA -0.634 61.363 62.100 -0.171 0.000 0.979 323 T CB 1.486 70.287 68.868 -0.112 0.000 0.967 323 T HN 0.016 nan 8.240 nan 0.000 0.441 324 E N 1.165 121.216 120.200 -0.248 0.000 2.485 324 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 324 E C 0.546 177.001 176.600 -0.241 0.000 1.098 324 E CA -0.175 56.062 56.400 -0.272 0.000 0.878 324 E CB -0.306 29.297 29.700 -0.162 0.000 0.939 324 E HN 0.745 nan 8.360 nan 0.000 0.503 325 E N 1.724 121.790 120.200 -0.223 0.000 3.669 325 E HA -0.247 4.103 4.350 -0.001 0.000 0.307 325 E C -0.884 175.648 176.600 -0.114 0.000 0.807 325 E CA 0.180 56.495 56.400 -0.142 0.000 1.014 325 E CB 0.099 29.748 29.700 -0.085 0.000 0.979 325 E HN 0.270 nan 8.360 nan 0.000 0.535 326 N N 4.397 123.011 118.700 -0.144 0.000 2.411 326 N HA 0.059 4.798 4.740 -0.001 0.000 0.282 326 N C -0.706 174.769 175.510 -0.058 0.000 1.322 326 N CA 0.387 53.325 53.050 -0.186 0.000 0.943 326 N CB 0.148 38.340 38.487 -0.492 0.000 1.266 326 N HN 0.294 nan 8.380 nan 0.000 0.486 327 I N 3.481 124.093 120.570 0.070 0.000 2.304 327 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 327 I C 0.367 176.593 176.117 0.182 0.000 1.018 327 I CA -0.977 60.401 61.300 0.130 0.000 1.260 327 I CB 0.514 38.617 38.000 0.171 0.000 1.390 327 I HN 0.281 nan 8.210 nan 0.000 0.475 328 I N 6.260 126.921 120.570 0.153 0.000 3.205 328 I HA -0.138 4.032 4.170 -0.001 0.000 0.287 328 I C 0.589 176.806 176.117 0.168 0.000 1.266 328 I CA 0.067 61.475 61.300 0.179 0.000 1.378 328 I CB -0.023 38.062 38.000 0.142 0.000 1.347 328 I HN 0.384 nan 8.210 nan 0.000 0.603 329 L N 1.140 122.457 121.223 0.158 0.000 2.637 329 L HA -0.148 4.192 4.340 -0.001 0.000 0.323 329 L C 1.038 177.969 176.870 0.100 0.000 1.289 329 L CA 0.667 55.579 54.840 0.119 0.000 0.847 329 L CB -0.372 41.745 42.059 0.096 0.000 1.070 329 L HN 0.755 nan 8.230 nan 0.000 0.548 330 N N -0.783 117.969 118.700 0.087 0.000 2.299 330 N HA -0.096 4.644 4.740 -0.001 0.000 0.187 330 N C 0.641 176.186 175.510 0.058 0.000 1.099 330 N CA 0.482 53.576 53.050 0.073 0.000 0.867 330 N CB 0.279 38.808 38.487 0.071 0.000 0.974 330 N HN 0.850 nan 8.380 nan 0.000 0.477 331 E N -0.590 119.646 120.200 0.061 0.000 4.129 331 E HA -0.165 4.185 4.350 -0.001 0.000 0.360 331 E C -1.108 175.521 176.600 0.049 0.000 0.598 331 E CA 0.736 57.166 56.400 0.050 0.000 1.308 331 E CB -1.069 28.654 29.700 0.038 0.000 1.777 331 E HN 0.181 nan 8.360 nan 0.000 0.397 332 V N 1.697 121.641 119.914 0.050 0.000 2.709 332 V HA 0.447 4.566 4.120 -0.001 0.000 0.308 332 V C 0.602 176.735 176.094 0.065 0.000 1.062 332 V CA -0.576 61.750 62.300 0.043 0.000 0.901 332 V CB 1.886 33.716 31.823 0.011 0.000 1.003 332 V HN 0.123 nan 8.190 nan 0.000 0.425 333 I N 3.269 123.899 120.570 0.099 0.000 2.389 333 I HA 0.180 4.350 4.170 -0.001 0.000 0.295 333 I C 0.463 176.656 176.117 0.127 0.000 1.117 333 I CA 0.632 62.038 61.300 0.176 0.000 1.317 333 I CB 0.318 38.575 38.000 0.428 0.000 1.431 333 I HN 0.519 nan 8.210 nan 0.000 0.521 334 S N 4.320 120.079 115.700 0.099 0.000 2.480 334 S HA 0.247 4.717 4.470 -0.001 0.000 0.286 334 S C 1.218 175.877 174.600 0.098 0.000 1.180 334 S CA -0.671 57.571 58.200 0.070 0.000 1.075 334 S CB 1.648 64.877 63.200 0.049 0.000 0.996 334 S HN 0.857 nan 8.310 nan 0.000 0.487 335 G N 2.811 111.674 108.800 0.104 0.000 3.305 335 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.203 335 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.203 335 G C 0.241 175.173 174.900 0.054 0.000 1.168 335 G CA 0.463 45.624 45.100 0.102 0.000 1.411 335 G HN 0.663 nan 8.290 nan 0.000 0.524 336 N N -1.467 117.260 118.700 0.044 0.000 3.167 336 N HA 0.350 5.090 4.740 -0.001 0.000 0.323 336 N C -0.186 175.324 175.510 -0.000 0.000 1.478 336 N CA -1.090 51.974 53.050 0.023 0.000 0.753 336 N CB 1.319 39.832 38.487 0.043 0.000 1.721 336 N HN 0.116 nan 8.380 nan 0.000 0.618 342 F N 1.624 121.604 119.950 0.051 0.000 2.404 342 F HA 0.447 4.973 4.527 -0.001 0.000 0.354 342 F C 0.776 176.583 175.800 0.011 0.000 1.122 342 F CA -0.188 57.823 58.000 0.018 0.000 1.080 342 F CB 1.932 40.934 39.000 0.003 0.000 1.131 342 F HN 0.551 nan 8.300 nan 0.000 0.471 343 E N 5.358 125.594 120.200 0.059 0.000 2.167 343 E HA 0.228 4.577 4.350 -0.001 0.000 0.247 343 E C -0.454 176.177 176.600 0.051 0.000 0.961 343 E CA -0.407 56.019 56.400 0.042 0.000 0.797 343 E CB 1.167 30.852 29.700 -0.026 0.000 1.182 343 E HN 0.549 nan 8.360 nan 0.000 0.437 344 L N 2.682 123.963 121.223 0.097 0.000 2.525 344 L HA -0.079 4.261 4.340 -0.001 0.000 0.278 344 L C 1.442 178.342 176.870 0.050 0.000 1.218 344 L CA 0.638 55.531 54.840 0.088 0.000 0.878 344 L CB 0.224 42.344 42.059 0.101 0.000 1.127 344 L HN 0.569 nan 8.230 nan 0.000 0.492 345 E N 2.065 122.287 120.200 0.037 0.000 2.349 345 E HA 0.269 4.619 4.350 -0.001 0.000 0.201 345 E C -0.603 176.017 176.600 0.034 0.000 1.087 345 E CA -0.239 56.175 56.400 0.023 0.000 1.128 345 E CB 0.397 30.101 29.700 0.006 0.000 1.188 345 E HN 0.592 nan 8.360 nan 0.000 0.445 346 E N 0.521 120.748 120.200 0.045 0.000 2.401 346 E HA 0.175 4.525 4.350 -0.001 0.000 0.283 346 E C -1.261 175.372 176.600 0.055 0.000 1.053 346 E CA -0.917 55.513 56.400 0.050 0.000 0.842 346 E CB 1.365 31.102 29.700 0.062 0.000 1.222 346 E HN 0.012 nan 8.360 nan 0.000 0.429 347 K N 1.336 121.763 120.400 0.046 0.000 2.249 347 K HA 0.537 4.857 4.320 -0.001 0.000 0.280 347 K C -0.610 176.023 176.600 0.055 0.000 1.033 347 K CA -0.385 55.930 56.287 0.046 0.000 0.946 347 K CB 1.446 33.960 32.500 0.023 0.000 1.005 347 K HN 0.187 nan 8.250 nan 0.000 0.469 348 V N 3.377 123.330 119.914 0.065 0.000 2.888 348 V HA 0.202 4.322 4.120 -0.001 0.000 0.309 348 V C -0.248 175.889 176.094 0.071 0.000 1.114 348 V CA -1.148 61.194 62.300 0.069 0.000 0.940 348 V CB 2.118 33.987 31.823 0.077 0.000 1.021 348 V HN 0.555 nan 8.190 nan 0.000 0.426 349 L N 2.961 124.218 121.223 0.056 0.000 2.467 349 L HA 0.697 5.037 4.340 -0.001 0.000 0.270 349 L C 0.452 177.375 176.870 0.089 0.000 1.205 349 L CA 0.837 55.708 54.840 0.051 0.000 0.828 349 L CB 0.791 42.870 42.059 0.033 0.000 1.101 349 L HN 1.047 nan 8.230 nan 0.000 0.479 350 A N 2.606 125.494 122.820 0.114 0.000 2.596 350 A HA 0.421 4.740 4.320 -0.001 0.000 0.305 350 A C -0.543 177.194 177.584 0.255 0.000 1.032 350 A CA -0.650 51.502 52.037 0.191 0.000 0.776 350 A CB 0.901 20.057 19.000 0.261 0.000 1.253 350 A HN 0.732 nan 8.150 nan 0.000 0.402 351 E N 0.844 121.197 120.200 0.254 0.000 3.029 351 E HA 0.773 5.123 4.350 -0.001 0.000 0.249 351 E C -0.673 176.180 176.600 0.422 0.000 1.089 351 E CA -0.564 55.999 56.400 0.272 0.000 1.089 351 E CB 1.285 31.124 29.700 0.230 0.000 1.428 351 E HN 0.604 nan 8.360 nan 0.000 0.555 352 V N -0.290 119.817 119.914 0.323 0.000 2.732 352 V HA 0.483 4.603 4.120 -0.001 0.000 0.310 352 V C 0.674 176.835 176.094 0.113 0.000 1.053 352 V CA 0.126 62.577 62.300 0.252 0.000 0.957 352 V CB 1.045 33.035 31.823 0.280 0.000 1.018 352 V HN 1.013 nan 8.190 nan 0.000 0.452 353 G N 1.674 110.497 108.800 0.038 0.000 2.147 353 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.244 353 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.244 353 G C -0.175 174.732 174.900 0.012 0.000 1.005 353 G CA 0.086 45.195 45.100 0.015 0.000 0.713 353 G HN 0.723 nan 8.290 nan 0.000 0.515 354 D N 0.872 121.277 120.400 0.009 0.000 2.428 354 D HA 0.235 4.874 4.640 -0.001 0.000 0.221 354 D C 0.983 177.287 176.300 0.005 0.000 1.123 354 D CA -0.417 53.590 54.000 0.012 0.000 0.869 354 D CB 0.614 41.432 40.800 0.031 0.000 1.032 354 D HN 0.310 nan 8.370 nan 0.000 0.506 355 R N 1.024 121.553 120.500 0.049 0.000 2.537 355 R HA 0.136 4.476 4.340 -0.001 0.000 0.281 355 R C -0.316 176.076 176.300 0.153 0.000 0.988 355 R CA 0.245 56.421 56.100 0.128 0.000 1.077 355 R CB 0.677 31.180 30.300 0.338 0.000 0.932 355 R HN 0.170 nan 8.270 nan 0.000 0.409 356 V N 5.347 125.300 119.914 0.066 0.000 2.525 356 V HA 0.168 4.288 4.120 -0.001 0.000 0.299 356 V C -0.512 175.565 176.094 -0.029 0.000 1.034 356 V CA -0.925 61.394 62.300 0.030 0.000 0.863 356 V CB 1.768 33.537 31.823 -0.090 0.000 0.999 356 V HN 0.502 nan 8.190 nan 0.000 0.423 357 L N 6.087 127.332 121.223 0.037 0.000 2.395 357 L HA 0.631 4.970 4.340 -0.001 0.000 0.269 357 L C -0.411 176.415 176.870 -0.074 0.000 1.133 357 L CA 0.259 55.060 54.840 -0.066 0.000 0.812 357 L CB 1.073 43.108 42.059 -0.040 0.000 1.125 357 L HN 0.684 nan 8.230 nan 0.000 0.452 358 I N 4.631 125.144 120.570 -0.095 0.000 2.410 358 I HA 0.410 4.580 4.170 -0.001 0.000 0.286 358 I C -0.157 175.956 176.117 -0.007 0.000 1.009 358 I CA -0.062 61.229 61.300 -0.016 0.000 1.111 358 I CB 1.365 39.387 38.000 0.035 0.000 1.262 358 I HN 0.918 nan 8.210 nan 0.000 0.443 359 T N 3.714 118.294 114.554 0.044 0.000 2.892 359 T HA 0.562 4.912 4.350 -0.001 0.000 0.280 359 T C 0.107 174.870 174.700 0.105 0.000 1.004 359 T CA -0.603 61.509 62.100 0.021 0.000 0.950 359 T CB 1.622 70.480 68.868 -0.018 0.000 1.309 359 T HN 0.650 nan 8.240 nan 0.000 0.592 360 R N 0.456 120.995 120.500 0.065 0.000 2.583 360 R HA 0.320 4.659 4.340 -0.001 0.000 0.282 360 R C 1.142 177.468 176.300 0.043 0.000 1.288 360 R CA -0.101 56.078 56.100 0.132 0.000 1.415 360 R CB -0.940 29.467 30.300 0.179 0.000 1.331 360 R HN 0.724 nan 8.270 nan 0.000 0.719 361 L N -1.972 119.209 121.223 -0.070 0.000 2.265 361 L HA 0.046 4.385 4.340 -0.001 0.000 0.215 361 L C 0.948 177.777 176.870 -0.070 0.000 1.117 361 L CA 1.811 56.599 54.840 -0.087 0.000 0.782 361 L CB -0.379 41.581 42.059 -0.166 0.000 0.914 361 L HN 0.177 nan 8.230 nan 0.000 0.441 362 D N 1.268 121.623 120.400 -0.075 0.000 2.271 362 D HA -0.146 4.493 4.640 -0.001 0.000 0.207 362 D C 1.039 177.369 176.300 0.051 0.000 0.983 362 D CA 0.996 55.013 54.000 0.028 0.000 0.878 362 D CB -0.334 40.582 40.800 0.193 0.000 0.920 362 D HN 0.463 nan 8.370 nan 0.000 0.479 363 L N 0.193 121.449 121.223 0.055 0.000 2.490 363 L HA 0.342 4.682 4.340 -0.001 0.000 0.245 363 L C -1.710 175.184 176.870 0.040 0.000 1.185 363 L CA -2.314 52.559 54.840 0.056 0.000 0.813 363 L CB -0.151 41.951 42.059 0.071 0.000 1.233 363 L HN -0.091 nan 8.230 nan 0.000 0.489 364 P HA 0.063 nan 4.420 nan 0.000 0.270 364 P C -2.317 175.000 177.300 0.029 0.000 1.223 364 P CA -1.221 61.897 63.100 0.030 0.000 0.785 364 P CB 0.114 31.830 31.700 0.027 0.000 0.923 365 P HA -0.076 nan 4.420 nan 0.000 0.229 365 P C 1.252 178.550 177.300 -0.003 0.000 1.160 365 P CA 1.083 64.191 63.100 0.012 0.000 0.777 365 P CB -0.312 31.387 31.700 -0.001 0.000 0.814 366 T N -0.395 114.165 114.554 0.009 0.000 2.684 366 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 366 T C 1.043 175.744 174.700 0.002 0.000 1.036 366 T CA 1.373 63.477 62.100 0.005 0.000 1.148 366 T CB -0.639 68.235 68.868 0.009 0.000 0.863 366 T HN 0.224 nan 8.240 nan 0.000 0.436 367 T N 1.513 116.076 114.554 0.014 0.000 2.943 367 T HA 0.549 4.899 4.350 -0.001 0.000 0.284 367 T C 0.163 174.875 174.700 0.019 0.000 1.015 367 T CA -0.773 61.337 62.100 0.017 0.000 1.042 367 T CB 0.967 69.853 68.868 0.031 0.000 1.055 367 T HN 0.118 nan 8.240 nan 0.000 0.500 368 L N 2.260 123.493 121.223 0.015 0.000 2.573 368 L HA 0.064 4.404 4.340 -0.001 0.000 0.290 368 L C 1.005 177.881 176.870 0.009 0.000 1.247 368 L CA 0.696 55.541 54.840 0.008 0.000 0.876 368 L CB -0.025 42.035 42.059 0.002 0.000 1.123 368 L HN 0.521 nan 8.230 nan 0.000 0.505 369 R N 5.092 125.592 120.500 0.001 0.000 2.638 369 R HA 0.560 4.899 4.340 -0.001 0.000 0.261 369 R C -1.012 175.257 176.300 -0.052 0.000 1.515 369 R CA -0.242 55.852 56.100 -0.009 0.000 1.623 369 R CB 0.556 30.875 30.300 0.031 0.000 1.347 369 R HN 0.524 nan 8.270 nan 0.000 0.705 373 H N 1.476 120.277 119.070 -0.449 0.000 2.348 373 H HA 0.534 5.090 4.556 -0.001 0.000 0.232 373 H C 0.820 175.944 175.328 -0.340 0.000 1.419 373 H CA -0.349 55.397 56.048 -0.502 0.000 1.416 373 H CB 0.164 29.493 29.762 -0.723 0.000 1.510 373 H HN 0.808 nan 8.280 nan 0.000 0.507 374 G N 1.418 110.107 108.800 -0.184 0.000 2.744 374 G HA2 0.218 4.178 3.960 -0.001 0.000 0.257 374 G HA3 0.218 4.178 3.960 -0.001 0.000 0.257 374 G C -0.175 174.614 174.900 -0.185 0.000 1.244 374 G CA -0.192 44.764 45.100 -0.240 0.000 0.916 374 G HN 0.549 nan 8.290 nan 0.000 0.564 375 L N -0.376 120.728 121.223 -0.199 0.000 2.342 375 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 375 L C 0.149 176.926 176.870 -0.156 0.000 1.398 375 L CA -0.537 54.216 54.840 -0.144 0.000 0.651 375 L CB -0.631 41.319 42.059 -0.181 0.000 0.902 375 L HN 0.579 nan 8.230 nan 0.000 0.525 376 I N 1.721 122.192 120.570 -0.165 0.000 3.099 376 I HA -0.266 3.903 4.170 -0.001 0.000 0.255 376 I C 1.152 177.173 176.117 -0.160 0.000 0.976 376 I CA 0.803 61.980 61.300 -0.206 0.000 2.390 376 I CB 0.283 38.147 38.000 -0.226 0.000 0.873 376 I HN 0.633 nan 8.210 nan 0.000 0.376 377 E N 5.346 125.451 120.200 -0.158 0.000 2.192 377 E HA 0.195 4.545 4.350 -0.001 0.000 0.196 377 E C 0.006 176.583 176.600 -0.038 0.000 0.922 377 E CA 0.850 57.216 56.400 -0.057 0.000 0.924 377 E CB 0.493 30.214 29.700 0.036 0.000 0.911 377 E HN 0.706 nan 8.360 nan 0.000 0.478 378 E N -1.018 119.124 120.200 -0.096 0.000 2.445 378 E HA 0.357 4.707 4.350 -0.001 0.000 0.279 378 E C -1.411 175.078 176.600 -0.186 0.000 1.018 378 E CA -0.558 55.827 56.400 -0.024 0.000 0.816 378 E CB 1.495 31.252 29.700 0.095 0.000 1.356 378 E HN -0.153 nan 8.360 nan 0.000 0.462 379 F N 1.427 121.409 119.950 0.054 0.000 2.347 379 F HA 0.481 5.008 4.527 0.000 0.000 0.366 379 F C -0.411 175.415 175.800 0.042 0.000 1.107 379 F CA -0.633 57.397 58.000 0.049 0.000 1.058 379 F CB 0.916 39.935 39.000 0.032 0.000 1.236 379 F HN 0.061 nan 8.300 nan 0.000 0.456 380 K N 4.272 124.769 120.400 0.161 0.000 2.571 380 K HA 0.332 4.652 4.320 -0.001 0.000 0.252 380 K C -3.037 173.606 176.600 0.072 0.000 0.956 380 K CA -1.910 54.438 56.287 0.103 0.000 0.822 380 K CB 2.725 35.266 32.500 0.067 0.000 1.286 380 K HN 0.146 nan 8.250 nan 0.000 0.439 381 P HA 0.053 nan 4.420 nan 0.000 0.272 381 P C 0.850 178.141 177.300 -0.015 0.000 1.230 381 P CA -0.354 62.761 63.100 0.025 0.000 0.788 381 P CB 0.999 32.708 31.700 0.015 0.000 0.949 382 I N 1.841 122.389 120.570 -0.037 0.000 2.130 382 I HA -0.388 3.782 4.170 -0.001 0.000 0.241 382 I C 2.299 178.349 176.117 -0.113 0.000 1.023 382 I CA 2.548 63.794 61.300 -0.090 0.000 1.293 382 I CB -0.132 37.788 38.000 -0.133 0.000 1.001 382 I HN 0.501 nan 8.210 nan 0.000 0.407 383 K N -0.445 119.903 120.400 -0.087 0.000 2.362 383 K HA -0.189 4.131 4.320 -0.001 0.000 0.200 383 K C 1.441 178.007 176.600 -0.057 0.000 1.046 383 K CA 1.730 57.976 56.287 -0.069 0.000 0.952 383 K CB -0.410 32.063 32.500 -0.046 0.000 0.753 383 K HN 0.292 nan 8.250 nan 0.000 0.466 384 D N 1.570 121.941 120.400 -0.049 0.000 2.311 384 D HA -0.039 4.600 4.640 -0.001 0.000 0.212 384 D C 0.437 176.703 176.300 -0.058 0.000 0.972 384 D CA 0.974 54.952 54.000 -0.036 0.000 0.887 384 D CB 0.012 40.804 40.800 -0.014 0.000 0.915 384 D HN 0.419 nan 8.370 nan 0.000 0.497 385 L N -1.721 119.443 121.223 -0.098 0.000 2.354 385 L HA 0.536 4.876 4.340 -0.001 0.000 0.264 385 L C -0.749 176.041 176.870 -0.133 0.000 1.008 385 L CA -1.436 53.323 54.840 -0.135 0.000 0.819 385 L CB 1.577 43.501 42.059 -0.225 0.000 1.339 385 L HN -0.269 nan 8.230 nan 0.000 0.420 386 N N 1.117 119.748 118.700 -0.116 0.000 2.895 386 N HA 0.301 5.041 4.740 -0.001 0.000 0.277 386 N C -0.433 175.016 175.510 -0.101 0.000 1.185 386 N CA -0.482 52.521 53.050 -0.079 0.000 1.106 386 N CB -0.263 38.195 38.487 -0.049 0.000 1.422 386 N HN 0.623 nan 8.380 nan 0.000 0.521 387 I N -1.057 119.437 120.570 -0.127 0.000 2.501 387 I HA 0.065 4.234 4.170 -0.001 0.000 0.305 387 I C 0.085 176.196 176.117 -0.010 0.000 1.197 387 I CA -0.046 61.173 61.300 -0.135 0.000 1.793 387 I CB -0.840 37.055 38.000 -0.175 0.000 1.521 387 I HN 0.176 nan 8.210 nan 0.000 0.843 388 K N 4.113 124.517 120.400 0.006 0.000 2.235 388 K HA 0.414 4.733 4.320 -0.001 0.000 0.266 388 K C 0.140 176.785 176.600 0.075 0.000 0.980 388 K CA -1.149 55.169 56.287 0.051 0.000 0.849 388 K CB 1.542 34.070 32.500 0.048 0.000 1.098 388 K HN 0.221 nan 8.250 nan 0.000 0.445 389 K N 1.554 122.001 120.400 0.079 0.000 2.336 389 K HA -0.050 4.269 4.320 -0.001 0.000 0.262 389 K C -0.023 176.619 176.600 0.070 0.000 0.992 389 K CA 0.446 56.781 56.287 0.080 0.000 0.927 389 K CB 0.560 33.100 32.500 0.066 0.000 0.956 389 K HN 0.349 nan 8.250 nan 0.000 0.495 390 E N 2.775 123.015 120.200 0.066 0.000 2.360 390 E HA 0.134 4.483 4.350 -0.001 0.000 0.253 390 E C -1.102 175.500 176.600 0.004 0.000 1.189 390 E CA -0.287 56.132 56.400 0.032 0.000 1.252 390 E CB 0.332 30.061 29.700 0.047 0.000 1.408 390 E HN 0.333 nan 8.360 nan 0.000 0.464 391 V N 3.474 123.387 119.914 -0.001 0.000 2.439 391 V HA 0.078 4.197 4.120 -0.001 0.000 0.271 391 V C 0.127 176.205 176.094 -0.026 0.000 1.040 391 V CA -0.176 62.118 62.300 -0.009 0.000 1.002 391 V CB 0.611 32.429 31.823 -0.008 0.000 1.000 391 V HN 0.310 nan 8.190 nan 0.000 0.477 392 L N 6.093 127.300 121.223 -0.026 0.000 2.325 392 L HA 0.595 4.935 4.340 -0.001 0.000 0.281 392 L C -0.095 176.760 176.870 -0.026 0.000 1.004 392 L CA -0.349 54.470 54.840 -0.035 0.000 0.823 392 L CB 1.705 43.738 42.059 -0.042 0.000 1.236 392 L HN 0.607 nan 8.230 nan 0.000 0.415 393 R N 2.361 122.845 120.500 -0.026 0.000 2.407 393 R HA 0.653 4.992 4.340 -0.001 0.000 0.303 393 R C -0.854 175.433 176.300 -0.021 0.000 0.981 393 R CA -0.311 55.777 56.100 -0.019 0.000 0.905 393 R CB 1.145 31.436 30.300 -0.015 0.000 1.099 393 R HN 0.576 nan 8.270 nan 0.000 0.459 394 E N 1.149 121.339 120.200 -0.017 0.000 2.288 394 E HA 0.780 5.130 4.350 -0.001 0.000 0.268 394 E C -1.301 175.293 176.600 -0.010 0.000 0.885 394 E CA -0.651 55.738 56.400 -0.018 0.000 0.767 394 E CB 2.036 31.725 29.700 -0.020 0.000 1.220 394 E HN 0.804 nan 8.360 nan 0.000 0.427 395 G N 1.904 110.699 108.800 -0.008 0.000 2.632 395 G HA2 0.379 4.338 3.960 -0.001 0.000 0.292 395 G HA3 0.379 4.338 3.960 -0.001 0.000 0.292 395 G C -1.312 173.590 174.900 0.004 0.000 1.465 395 G CA -0.821 44.279 45.100 0.001 0.000 0.824 395 G HN 0.379 nan 8.290 nan 0.000 0.509 396 K N -0.690 119.714 120.400 0.007 0.000 2.109 396 K HA 0.664 4.984 4.320 -0.001 0.000 0.243 396 K C -0.580 176.038 176.600 0.030 0.000 1.006 396 K CA -0.741 55.553 56.287 0.012 0.000 0.917 396 K CB 2.207 34.709 32.500 0.003 0.000 1.081 396 K HN 0.174 nan 8.250 nan 0.000 0.468 397 V N 2.681 122.620 119.914 0.042 0.000 2.313 397 V HA 0.192 4.312 4.120 -0.001 0.000 0.278 397 V C -0.420 175.685 176.094 0.018 0.000 1.017 397 V CA -0.689 61.649 62.300 0.063 0.000 0.823 397 V CB 0.815 32.727 31.823 0.150 0.000 1.010 397 V HN 0.584 nan 8.190 nan 0.000 0.443 398 K N 5.293 125.682 120.400 -0.019 0.000 2.172 398 K HA 0.664 4.984 4.320 -0.001 0.000 0.276 398 K C -0.863 175.698 176.600 -0.066 0.000 1.013 398 K CA -0.407 55.855 56.287 -0.042 0.000 0.913 398 K CB 1.842 34.306 32.500 -0.059 0.000 1.055 398 K HN 0.518 nan 8.250 nan 0.000 0.461 399 I N 2.046 122.584 120.570 -0.053 0.000 2.447 399 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 399 I C -0.785 175.300 176.117 -0.055 0.000 1.023 399 I CA -0.542 60.722 61.300 -0.060 0.000 1.083 399 I CB 1.841 39.818 38.000 -0.038 0.000 1.245 399 I HN 0.522 nan 8.210 nan 0.000 0.434 400 D N 8.667 129.027 120.400 -0.067 0.000 2.477 400 D HA 0.083 4.723 4.640 -0.001 0.000 0.239 400 D C -0.135 176.144 176.300 -0.035 0.000 1.102 400 D CA -0.367 53.604 54.000 -0.048 0.000 0.901 400 D CB 0.825 41.593 40.800 -0.054 0.000 1.026 400 D HN 0.487 nan 8.370 nan 0.000 0.515 401 K N 2.100 122.485 120.400 -0.026 0.000 4.971 401 K HA -0.194 4.125 4.320 -0.001 0.000 0.296 401 K C 0.397 176.986 176.600 -0.019 0.000 0.724 401 K CA 1.036 57.312 56.287 -0.018 0.000 0.844 401 K CB -2.035 30.458 32.500 -0.012 0.000 1.993 401 K HN 0.654 nan 8.250 nan 0.000 0.384 402 G N 0.912 109.697 108.800 -0.025 0.000 2.756 402 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.272 402 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.272 402 G C -0.351 174.529 174.900 -0.033 0.000 1.128 402 G CA 0.180 45.265 45.100 -0.025 0.000 1.145 402 G HN 1.137 nan 8.290 nan 0.000 0.545 403 R N -0.900 119.567 120.500 -0.055 0.000 3.062 403 R HA 0.622 4.961 4.340 -0.001 0.000 0.279 403 R C -1.024 175.205 176.300 -0.117 0.000 1.003 403 R CA -0.047 56.005 56.100 -0.080 0.000 0.872 403 R CB 0.544 30.794 30.300 -0.083 0.000 1.280 403 R HN 1.073 nan 8.270 nan 0.000 0.516 404 T N -0.128 114.329 114.554 -0.162 0.000 2.971 404 T HA 0.667 5.017 4.350 -0.001 0.000 0.304 404 T C -1.132 173.427 174.700 -0.235 0.000 1.038 404 T CA -0.663 61.316 62.100 -0.201 0.000 1.007 404 T CB 1.717 70.418 68.868 -0.278 0.000 1.055 404 T HN 0.272 nan 8.240 nan 0.000 0.451 405 V N 3.584 123.379 119.914 -0.199 0.000 2.925 405 V HA 0.538 4.657 4.120 -0.001 0.000 0.311 405 V C -0.858 175.185 176.094 -0.085 0.000 1.104 405 V CA -1.088 61.096 62.300 -0.194 0.000 0.954 405 V CB 2.143 33.803 31.823 -0.272 0.000 1.022 405 V HN 0.868 nan 8.190 nan 0.000 0.427 406 I N 3.301 123.846 120.570 -0.042 0.000 2.347 406 I HA 0.355 4.524 4.170 -0.001 0.000 0.283 406 I C 0.182 176.305 176.117 0.010 0.000 1.058 406 I CA -0.098 61.226 61.300 0.040 0.000 1.202 406 I CB 0.668 38.727 38.000 0.099 0.000 1.386 406 I HN 0.660 nan 8.210 nan 0.000 0.475 407 D N 4.194 124.596 120.400 0.003 0.000 2.414 407 D HA 0.281 4.921 4.640 -0.001 0.000 0.251 407 D C 1.453 177.757 176.300 0.006 0.000 1.252 407 D CA 0.622 54.619 54.000 -0.005 0.000 0.999 407 D CB 1.060 41.852 40.800 -0.013 0.000 1.093 407 D HN 0.713 nan 8.370 nan 0.000 0.515 408 G N 0.045 108.846 108.800 0.003 0.000 2.393 408 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.304 408 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.304 408 G C 0.853 175.756 174.900 0.005 0.000 0.977 408 G CA 1.056 46.157 45.100 0.003 0.000 0.803 408 G HN 0.375 nan 8.290 nan 0.000 0.511 409 L N -0.836 120.393 121.223 0.010 0.000 2.408 409 L HA 0.707 5.046 4.340 -0.001 0.000 0.215 409 L C 1.575 178.450 176.870 0.009 0.000 1.081 409 L CA 1.794 56.640 54.840 0.011 0.000 0.840 409 L CB 0.166 42.238 42.059 0.021 0.000 1.002 409 L HN 0.572 nan 8.230 nan 0.000 0.468 410 A N -1.469 121.358 122.820 0.011 0.000 2.569 410 A HA 0.606 4.926 4.320 -0.001 0.000 0.290 410 A C -0.376 177.214 177.584 0.010 0.000 1.136 410 A CA -0.407 51.636 52.037 0.010 0.000 0.710 410 A CB 1.002 20.011 19.000 0.015 0.000 1.303 410 A HN 0.112 nan 8.150 nan 0.000 0.413 411 Q N -0.109 119.696 119.800 0.007 0.000 2.189 411 Q HA 0.253 4.593 4.340 -0.001 0.000 0.223 411 Q C 0.172 176.178 176.000 0.010 0.000 0.828 411 Q CA 0.721 56.529 55.803 0.007 0.000 0.967 411 Q CB 0.402 29.141 28.738 0.003 0.000 1.139 411 Q HN 1.128 nan 8.270 nan 0.000 0.497 412 S N -1.136 114.571 115.700 0.012 0.000 2.596 412 S HA 0.408 4.878 4.470 -0.001 0.000 0.270 412 S C 0.222 174.832 174.600 0.018 0.000 1.155 412 S CA -0.733 57.475 58.200 0.013 0.000 0.827 412 S CB 2.405 65.609 63.200 0.006 0.000 1.130 412 S HN 0.010 nan 8.310 nan 0.000 0.467 413 K N 0.368 120.779 120.400 0.018 0.000 2.097 413 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 413 K C 1.699 178.307 176.600 0.012 0.000 1.049 413 K CA 1.940 58.239 56.287 0.019 0.000 0.933 413 K CB -0.553 31.953 32.500 0.011 0.000 0.717 413 K HN 0.536 nan 8.250 nan 0.000 0.442 414 V N 1.027 120.945 119.914 0.006 0.000 2.244 414 V HA -0.219 3.901 4.120 -0.001 0.000 0.244 414 V C 2.399 178.494 176.094 0.002 0.000 1.042 414 V CA 2.059 64.359 62.300 0.001 0.000 1.006 414 V CB -0.816 31.006 31.823 -0.002 0.000 0.641 414 V HN 0.434 nan 8.190 nan 0.000 0.446 415 A N -0.212 122.609 122.820 0.002 0.000 2.067 415 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 415 A C 2.351 179.939 177.584 0.006 0.000 1.158 415 A CA 1.781 53.818 52.037 0.000 0.000 0.661 415 A CB -0.616 18.383 19.000 -0.002 0.000 0.801 415 A HN 0.566 nan 8.150 nan 0.000 0.452 416 A N 0.423 123.251 122.820 0.012 0.000 1.845 416 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 416 A C 1.810 179.406 177.584 0.020 0.000 1.195 416 A CA 1.602 53.652 52.037 0.021 0.000 0.616 416 A CB -0.713 18.306 19.000 0.032 0.000 0.832 416 A HN 0.580 nan 8.150 nan 0.000 0.443 417 E N 0.265 120.475 120.200 0.016 0.000 2.187 417 E HA -0.261 4.089 4.350 -0.001 0.000 0.199 417 E C 1.981 178.587 176.600 0.010 0.000 1.004 417 E CA 1.679 58.087 56.400 0.013 0.000 0.813 417 E CB -0.238 29.466 29.700 0.007 0.000 0.736 417 E HN 0.625 nan 8.360 nan 0.000 0.468 418 K N 0.453 120.857 120.400 0.006 0.000 2.002 418 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 418 K C 0.681 177.285 176.600 0.006 0.000 1.048 418 K CA 0.757 57.046 56.287 0.003 0.000 0.930 418 K CB -0.269 32.230 32.500 -0.002 0.000 0.714 418 K HN 0.051 nan 8.250 nan 0.000 0.438 419 L N 2.444 123.673 121.223 0.009 0.000 2.450 419 L HA 0.063 4.402 4.340 -0.001 0.000 0.256 419 L C -0.154 176.727 176.870 0.019 0.000 1.374 419 L CA 1.015 55.862 54.840 0.012 0.000 1.210 419 L CB -0.992 41.075 42.059 0.014 0.000 1.394 419 L HN 0.133 nan 8.230 nan 0.000 0.438 420 I N 0.590 121.170 120.570 0.016 0.000 2.466 420 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 420 I C 0.882 177.010 176.117 0.019 0.000 1.026 420 I CA -0.647 60.665 61.300 0.021 0.000 1.078 420 I CB 1.843 39.854 38.000 0.017 0.000 1.249 420 I HN 0.468 nan 8.210 nan 0.000 0.429 421 G N 3.925 112.740 108.800 0.025 0.000 2.140 421 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.211 421 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.211 421 G C -0.315 174.598 174.900 0.021 0.000 1.013 421 G CA -0.530 44.584 45.100 0.023 0.000 0.705 421 G HN 0.571 nan 8.290 nan 0.000 0.508 422 E N 0.280 120.494 120.200 0.024 0.000 2.250 422 E HA 0.500 4.850 4.350 -0.001 0.000 0.269 422 E C 1.530 178.138 176.600 0.014 0.000 1.018 422 E CA -0.215 56.193 56.400 0.014 0.000 0.873 422 E CB 0.644 30.349 29.700 0.008 0.000 1.134 422 E HN 0.271 nan 8.360 nan 0.000 0.403 423 E N 2.423 122.620 120.200 -0.005 0.000 2.136 423 E HA -0.273 4.076 4.350 -0.001 0.000 0.208 423 E C 0.392 176.974 176.600 -0.030 0.000 1.035 423 E CA 1.005 57.394 56.400 -0.019 0.000 0.838 423 E CB -0.454 29.222 29.700 -0.039 0.000 0.748 423 E HN 0.544 nan 8.360 nan 0.000 0.459 424 I N 2.573 123.121 120.570 -0.037 0.000 3.672 424 I HA -0.223 3.946 4.170 -0.001 0.000 0.126 424 I C -0.130 175.879 176.117 -0.180 0.000 1.009 424 I CA 1.345 62.598 61.300 -0.078 0.000 2.742 424 I CB -2.461 35.552 38.000 0.022 0.000 1.271 424 I HN 0.293 nan 8.210 nan 0.000 0.342 425 S N 5.315 120.912 115.700 -0.173 0.000 2.509 425 S HA 0.827 5.296 4.470 -0.001 0.000 0.297 425 S C -0.118 174.344 174.600 -0.230 0.000 1.118 425 S CA -1.029 57.058 58.200 -0.188 0.000 1.074 425 S CB 2.827 65.956 63.200 -0.117 0.000 1.038 425 S HN 0.321 nan 8.310 nan 0.000 0.498 426 I N 2.037 122.450 120.570 -0.261 0.000 2.499 426 I HA 0.296 4.465 4.170 -0.001 0.000 0.296 426 I C 1.738 177.775 176.117 -0.135 0.000 0.992 426 I CA -0.603 60.557 61.300 -0.232 0.000 1.297 426 I CB 1.327 39.163 38.000 -0.273 0.000 1.410 426 I HN 0.842 nan 8.210 nan 0.000 0.507 427 E N 3.965 124.102 120.200 -0.105 0.000 2.058 427 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 427 E C 1.635 178.200 176.600 -0.058 0.000 0.997 427 E CA 1.889 58.247 56.400 -0.070 0.000 0.801 427 E CB -0.463 29.204 29.700 -0.055 0.000 0.746 427 E HN 0.789 nan 8.360 nan 0.000 0.450 428 G N 0.731 109.497 108.800 -0.056 0.000 2.982 428 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.193 428 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.193 428 G C 1.226 176.104 174.900 -0.038 0.000 1.431 428 G CA 1.154 46.230 45.100 -0.040 0.000 0.787 428 G HN 0.369 nan 8.290 nan 0.000 0.720 429 K N 0.699 121.076 120.400 -0.037 0.000 2.522 429 K HA 0.029 4.348 4.320 -0.001 0.000 0.194 429 K C 1.161 177.737 176.600 -0.040 0.000 1.026 429 K CA 1.124 57.393 56.287 -0.030 0.000 1.119 429 K CB -0.363 32.126 32.500 -0.019 0.000 0.856 429 K HN 0.452 nan 8.250 nan 0.000 0.513 430 D N 0.300 120.666 120.400 -0.057 0.000 3.006 430 D HA -0.253 4.386 4.640 -0.001 0.000 0.208 430 D C -0.138 176.116 176.300 -0.077 0.000 1.116 430 D CA 1.051 55.011 54.000 -0.066 0.000 0.998 430 D CB -1.397 39.376 40.800 -0.046 0.000 1.124 430 D HN 0.608 nan 8.370 nan 0.000 0.413 431 I N -1.120 119.409 120.570 -0.069 0.000 3.275 431 I HA -0.127 4.043 4.170 -0.001 0.000 0.345 431 I C 0.974 177.037 176.117 -0.091 0.000 1.202 431 I CA -0.316 60.948 61.300 -0.060 0.000 1.483 431 I CB -0.055 37.920 38.000 -0.042 0.000 1.293 431 I HN -0.193 nan 8.210 nan 0.000 0.508 432 V N 5.524 125.409 119.914 -0.047 0.000 3.185 432 V HA 0.692 4.811 4.120 -0.001 0.000 0.305 432 V C 0.997 177.084 176.094 -0.012 0.000 1.090 432 V CA 0.365 62.640 62.300 -0.041 0.000 1.107 432 V CB 0.975 32.793 31.823 -0.010 0.000 1.061 432 V HN 1.099 nan 8.190 nan 0.000 0.480 433 G N 1.288 110.094 108.800 0.010 0.000 2.720 433 G HA2 0.610 4.570 3.960 -0.001 0.000 0.295 433 G HA3 0.610 4.570 3.960 -0.001 0.000 0.295 433 G C -1.452 173.528 174.900 0.133 0.000 1.437 433 G CA -0.794 44.397 45.100 0.150 0.000 0.886 433 G HN 0.541 nan 8.290 nan 0.000 0.509 434 K N 1.794 122.294 120.400 0.166 0.000 2.579 434 K HA 0.280 4.600 4.320 -0.001 0.000 0.225 434 K C -0.226 176.435 176.600 0.101 0.000 0.992 434 K CA -0.661 55.687 56.287 0.100 0.000 1.018 434 K CB 2.312 34.850 32.500 0.063 0.000 1.249 434 K HN 0.529 nan 8.250 nan 0.000 0.489 435 I N 3.807 124.442 120.570 0.109 0.000 2.752 435 I HA -0.087 4.083 4.170 -0.001 0.000 0.286 435 I C -0.714 175.433 176.117 0.050 0.000 1.180 435 I CA 0.974 62.328 61.300 0.090 0.000 1.404 435 I CB 0.005 38.057 38.000 0.087 0.000 1.389 435 I HN 0.481 nan 8.210 nan 0.000 0.549 436 K N 5.386 125.806 120.400 0.034 0.000 2.482 436 K HA 0.758 5.078 4.320 -0.001 0.000 0.257 436 K C -0.069 176.547 176.600 0.027 0.000 0.969 436 K CA -0.402 55.900 56.287 0.025 0.000 0.842 436 K CB 1.854 34.364 32.500 0.018 0.000 1.359 436 K HN 0.854 nan 8.250 nan 0.000 0.441 437 G N 0.136 108.953 108.800 0.029 0.000 2.693 437 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.226 437 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.226 437 G C -0.735 174.200 174.900 0.059 0.000 1.354 437 G CA -0.098 45.027 45.100 0.042 0.000 0.873 437 G HN 0.826 nan 8.290 nan 0.000 0.562 438 T N -1.762 112.848 114.554 0.092 0.000 3.343 438 T HA 0.462 4.812 4.350 -0.001 0.000 0.383 438 T C -1.900 172.900 174.700 0.167 0.000 1.615 438 T CA -0.201 61.969 62.100 0.116 0.000 1.153 438 T CB 0.587 69.490 68.868 0.057 0.000 1.434 438 T HN 1.362 nan 8.240 nan 0.000 0.476 439 F N 3.991 123.933 119.950 -0.013 0.000 2.303 439 F HA 0.584 5.110 4.527 -0.001 0.000 0.368 439 F C 1.403 177.197 175.800 -0.010 0.000 1.105 439 F CA 0.004 57.996 58.000 -0.013 0.000 1.153 439 F CB 0.805 39.797 39.000 -0.014 0.000 1.362 439 F HN 0.863 nan 8.300 nan 0.000 0.511 440 G N 2.174 110.964 108.800 -0.016 0.000 2.905 440 G HA2 0.166 4.125 3.960 -0.001 0.000 0.233 440 G HA3 0.166 4.125 3.960 -0.001 0.000 0.233 440 G C 0.835 175.757 174.900 0.037 0.000 1.243 440 G CA 0.486 45.584 45.100 -0.004 0.000 0.856 440 G HN 0.807 nan 8.290 nan 0.000 0.594 441 T N -1.159 113.409 114.554 0.025 0.000 7.578 441 T HA -0.205 4.145 4.350 -0.001 0.000 0.299 441 T C 1.050 175.774 174.700 0.040 0.000 2.097 441 T CA 1.970 64.087 62.100 0.028 0.000 3.248 441 T CB -0.970 67.912 68.868 0.024 0.000 2.014 441 T HN 0.737 nan 8.240 nan 0.000 1.198 442 K N -0.764 119.670 120.400 0.056 0.000 2.850 442 K HA 0.400 4.720 4.320 -0.001 0.000 0.175 442 K C 1.087 177.715 176.600 0.046 0.000 1.137 442 K CA 0.348 56.664 56.287 0.048 0.000 1.125 442 K CB 0.914 33.445 32.500 0.053 0.000 0.766 442 K HN 0.325 nan 8.250 nan 0.000 0.438 443 G N 1.834 110.663 108.800 0.048 0.000 2.219 443 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.271 443 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.271 443 G C 0.256 175.185 174.900 0.050 0.000 0.991 443 G CA 0.416 45.541 45.100 0.042 0.000 0.685 443 G HN 0.302 nan 8.290 nan 0.000 0.531 444 L N 0.611 121.875 121.223 0.070 0.000 2.774 444 L HA 0.200 4.540 4.340 -0.001 0.000 0.279 444 L C 1.044 177.954 176.870 0.068 0.000 1.137 444 L CA -0.038 54.831 54.840 0.048 0.000 1.021 444 L CB 0.016 42.105 42.059 0.051 0.000 1.366 444 L HN 0.118 nan 8.230 nan 0.000 0.471 445 L N 3.123 124.367 121.223 0.035 0.000 2.290 445 L HA 0.279 4.618 4.340 -0.001 0.000 0.284 445 L C 0.800 177.679 176.870 0.014 0.000 1.078 445 L CA 0.032 54.898 54.840 0.044 0.000 0.815 445 L CB 1.463 43.546 42.059 0.041 0.000 1.162 445 L HN 0.519 nan 8.230 nan 0.000 0.435 446 T N 2.169 116.741 114.554 0.031 0.000 2.902 446 T HA 0.811 5.161 4.350 -0.001 0.000 0.280 446 T C -0.139 174.547 174.700 -0.024 0.000 0.992 446 T CA 0.120 62.206 62.100 -0.023 0.000 1.015 446 T CB 1.585 70.471 68.868 0.029 0.000 1.044 446 T HN 0.777 nan 8.240 nan 0.000 0.520 447 A N 2.048 124.806 122.820 -0.103 0.000 3.136 447 A HA 0.811 5.131 4.320 -0.001 0.000 0.299 447 A C -1.657 175.807 177.584 -0.199 0.000 1.197 447 A CA -0.806 51.187 52.037 -0.074 0.000 0.640 447 A CB 0.982 20.022 19.000 0.066 0.000 1.440 447 A HN 0.801 nan 8.150 nan 0.000 0.614 448 E N -0.224 119.883 120.200 -0.156 0.000 2.349 448 E HA 0.478 4.828 4.350 -0.001 0.000 0.290 448 E C -1.812 174.836 176.600 0.080 0.000 0.901 448 E CA -0.377 55.926 56.400 -0.162 0.000 0.800 448 E CB 1.392 31.065 29.700 -0.045 0.000 1.303 448 E HN 0.341 nan 8.360 nan 0.000 0.397 449 F N 0.831 120.777 119.950 -0.008 0.000 2.461 449 F HA 0.490 5.017 4.527 -0.001 0.000 0.337 449 F C 1.046 176.842 175.800 -0.006 0.000 1.079 449 F CA -1.704 56.291 58.000 -0.008 0.000 1.032 449 F CB 0.912 39.905 39.000 -0.011 0.000 1.327 449 F HN 0.254 nan 8.300 nan 0.000 0.491 450 S N -0.097 115.738 115.700 0.225 0.000 2.601 450 S HA 0.747 5.216 4.470 -0.001 0.000 0.312 450 S C -0.250 174.409 174.600 0.099 0.000 1.107 450 S CA -0.164 58.102 58.200 0.111 0.000 1.129 450 S CB 0.445 63.685 63.200 0.065 0.000 0.982 450 S HN 1.551 nan 8.310 nan 0.000 0.469 451 G N 3.101 111.955 108.800 0.090 0.000 2.555 451 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.686 451 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.686 451 G C -0.858 174.102 174.900 0.101 0.000 1.275 451 G CA -1.137 44.006 45.100 0.072 0.000 0.871 451 G HN 0.664 nan 8.290 nan 0.000 0.603 452 N N -1.596 117.147 118.700 0.071 0.000 2.285 452 N HA 0.604 5.344 4.740 -0.001 0.000 0.262 452 N C -0.018 175.560 175.510 0.112 0.000 1.299 452 N CA 0.511 53.606 53.050 0.075 0.000 0.930 452 N CB 1.096 39.607 38.487 0.041 0.000 1.157 452 N HN 0.879 nan 8.380 nan 0.000 0.532 453 V N -0.096 119.877 119.914 0.099 0.000 3.023 453 V HA 0.164 4.283 4.120 -0.001 0.000 0.294 453 V C -0.504 175.628 176.094 0.064 0.000 1.324 453 V CA -0.850 61.518 62.300 0.113 0.000 0.979 453 V CB 2.461 34.430 31.823 0.242 0.000 1.093 453 V HN 0.478 nan 8.190 nan 0.000 0.434 454 E N 1.583 121.810 120.200 0.045 0.000 2.302 454 E HA 0.389 4.738 4.350 -0.001 0.000 0.255 454 E C 0.319 176.934 176.600 0.026 0.000 1.099 454 E CA -0.694 55.721 56.400 0.025 0.000 0.929 454 E CB 0.724 30.433 29.700 0.015 0.000 1.203 454 E HN 0.574 nan 8.360 nan 0.000 0.459 455 N N 0.761 119.468 118.700 0.012 0.000 2.626 455 N HA -0.074 4.665 4.740 -0.001 0.000 0.193 455 N C 0.940 176.455 175.510 0.008 0.000 1.213 455 N CA 0.446 53.500 53.050 0.006 0.000 0.914 455 N CB 0.315 38.800 38.487 -0.003 0.000 0.994 455 N HN 0.135 nan 8.380 nan 0.000 0.447 456 R N 0.573 121.080 120.500 0.011 0.000 2.197 456 R HA 0.062 4.402 4.340 -0.001 0.000 0.188 456 R C -0.551 175.752 176.300 0.006 0.000 1.015 456 R CA 0.022 56.126 56.100 0.006 0.000 1.132 456 R CB -0.384 29.916 30.300 -0.000 0.000 1.134 456 R HN 0.063 nan 8.270 nan 0.000 0.560 457 D N 2.819 123.222 120.400 0.007 0.000 4.428 457 D HA -0.166 4.474 4.640 -0.001 0.000 0.170 457 D C -0.074 176.214 176.300 -0.021 0.000 1.041 457 D CA 1.212 55.207 54.000 -0.008 0.000 0.673 457 D CB 0.319 41.121 40.800 0.004 0.000 1.183 457 D HN -0.304 nan 8.370 nan 0.000 0.623 458 K N 1.884 122.259 120.400 -0.042 0.000 2.339 458 K HA 0.218 4.538 4.320 -0.001 0.000 0.286 458 K C -0.568 175.982 176.600 -0.084 0.000 1.050 458 K CA -0.549 55.710 56.287 -0.047 0.000 0.956 458 K CB 1.178 33.652 32.500 -0.043 0.000 0.990 458 K HN 0.176 nan 8.250 nan 0.000 0.475 459 V N 5.854 125.728 119.914 -0.067 0.000 2.405 459 V HA 0.197 4.317 4.120 -0.001 0.000 0.264 459 V C 0.784 176.830 176.094 -0.081 0.000 1.048 459 V CA -0.410 61.833 62.300 -0.095 0.000 0.966 459 V CB 0.183 31.995 31.823 -0.018 0.000 1.015 459 V HN 0.526 nan 8.190 nan 0.000 0.477 460 I N 6.317 126.821 120.570 -0.110 0.000 2.291 460 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 460 I C -0.317 175.756 176.117 -0.074 0.000 1.064 460 I CA -0.227 61.022 61.300 -0.086 0.000 1.269 460 I CB 1.044 38.987 38.000 -0.096 0.000 1.418 460 I HN 0.449 nan 8.210 nan 0.000 0.485 461 L N 8.228 129.419 121.223 -0.054 0.000 2.277 461 L HA 0.377 4.717 4.340 -0.001 0.000 0.284 461 L C -0.423 176.417 176.870 -0.050 0.000 1.028 461 L CA 0.038 54.852 54.840 -0.043 0.000 0.835 461 L CB 0.416 42.460 42.059 -0.025 0.000 1.215 461 L HN 0.435 nan 8.230 nan 0.000 0.425 462 N N 5.645 124.307 118.700 -0.062 0.000 2.500 462 N HA 0.356 5.095 4.740 -0.001 0.000 0.236 462 N C -0.598 174.873 175.510 -0.064 0.000 1.022 462 N CA -0.793 52.209 53.050 -0.079 0.000 0.935 462 N CB 0.776 39.192 38.487 -0.117 0.000 1.147 462 N HN 0.432 nan 8.380 nan 0.000 0.512 463 R N 1.341 121.812 120.500 -0.050 0.000 2.700 463 R HA 0.524 4.864 4.340 -0.001 0.000 0.253 463 R C -0.635 175.648 176.300 -0.028 0.000 1.091 463 R CA -0.898 55.183 56.100 -0.032 0.000 1.104 463 R CB 0.848 31.134 30.300 -0.023 0.000 1.202 463 R HN 0.328 nan 8.270 nan 0.000 0.532 464 L N 1.345 122.562 121.223 -0.009 0.000 2.529 464 L HA 0.351 4.691 4.340 -0.001 0.000 0.258 464 L C -0.376 176.504 176.870 0.017 0.000 1.032 464 L CA -0.043 54.805 54.840 0.013 0.000 0.899 464 L CB 0.803 42.880 42.059 0.031 0.000 1.174 464 L HN 0.462 nan 8.230 nan 0.000 0.458 465 R N 1.991 122.500 120.500 0.016 0.000 2.580 465 R HA 0.573 4.913 4.340 -0.001 0.000 0.267 465 R C -0.272 176.047 176.300 0.031 0.000 1.125 465 R CA -0.801 55.304 56.100 0.009 0.000 1.188 465 R CB 0.920 31.216 30.300 -0.007 0.000 1.155 465 R HN 0.522 nan 8.270 nan 0.000 0.586 466 R N 0.541 121.058 120.500 0.028 0.000 2.711 466 R HA 0.113 4.453 4.340 -0.001 0.000 0.284 466 R C -1.345 175.060 176.300 0.174 0.000 0.968 466 R CA -0.450 55.697 56.100 0.078 0.000 0.924 466 R CB 1.110 31.448 30.300 0.064 0.000 1.162 466 R HN 0.705 nan 8.270 nan 0.000 0.465 467 W N 2.535 123.819 121.300 -0.025 0.000 3.091 467 W HA -0.132 4.528 4.660 -0.000 0.000 0.448 467 W C -1.507 175.005 176.519 -0.012 0.000 1.848 467 W CA 0.795 58.124 57.345 -0.025 0.000 0.462 467 W CB -1.386 28.061 29.460 -0.022 0.000 2.859 467 W HN 0.878 nan 8.180 nan 0.000 0.422 468 G N 0.000 109.045 108.800 0.408 0.000 5.446 468 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 468 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 468 G CA 0.000 45.294 45.100 0.323 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925