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 2xcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 I N 4.663 125.260 120.570 0.045 0.000 2.465 2 I HA 0.637 4.811 4.170 0.006 0.000 0.291 2 I C -0.867 175.332 176.117 0.137 0.000 1.014 2 I CA -1.048 60.305 61.300 0.088 0.000 1.093 2 I CB 2.207 40.221 38.000 0.024 0.000 1.267 2 I HN 0.380 nan 8.210 nan 0.000 0.431 3 V N 6.720 126.751 119.914 0.195 0.000 2.495 3 V HA 0.450 4.574 4.120 0.006 0.000 0.298 3 V C -0.422 175.808 176.094 0.227 0.000 1.031 3 V CA -0.654 61.778 62.300 0.221 0.000 0.871 3 V CB 2.284 34.269 31.823 0.270 0.000 0.988 3 V HN 0.506 nan 8.190 nan 0.000 0.432 4 L N 5.201 126.544 121.223 0.200 0.000 2.305 4 L HA 0.688 5.032 4.340 0.006 0.000 0.284 4 L C -1.307 175.661 176.870 0.164 0.000 1.013 4 L CA -0.427 54.503 54.840 0.151 0.000 0.819 4 L CB 1.324 43.427 42.059 0.074 0.000 1.227 4 L HN 0.655 nan 8.230 nan 0.000 0.417 5 F N 5.737 125.653 119.950 -0.056 0.000 2.495 5 F HA 0.730 5.261 4.527 0.005 0.000 0.327 5 F C -1.157 174.522 175.800 -0.202 0.000 1.103 5 F CA -0.593 57.274 58.000 -0.222 0.000 0.949 5 F CB 1.676 40.493 39.000 -0.304 0.000 1.142 5 F HN 0.129 nan 8.300 nan 0.000 0.457 6 V N 4.866 124.139 119.914 -1.069 0.000 2.680 6 V HA 0.461 4.584 4.120 0.006 0.000 0.309 6 V C -1.228 174.140 176.094 -1.209 0.000 1.052 6 V CA -0.817 61.002 62.300 -0.802 0.000 0.908 6 V CB 1.827 33.422 31.823 -0.380 0.000 1.001 6 V HN 0.745 nan 8.190 nan 0.000 0.431 7 D N 2.768 122.730 120.400 -0.730 0.000 2.616 7 D HA 0.331 4.975 4.640 0.006 0.000 0.238 7 D C -0.860 175.285 176.300 -0.257 0.000 1.354 7 D CA -0.328 53.286 54.000 -0.643 0.000 0.970 7 D CB 1.343 41.907 40.800 -0.393 0.000 1.369 7 D HN 0.161 nan 8.370 nan 0.000 0.585 8 F N 1.189 120.938 119.950 -0.335 0.000 2.586 8 F HA 0.169 4.699 4.527 0.005 0.000 0.344 8 F C 1.275 177.001 175.800 -0.123 0.000 1.188 8 F CA -0.255 57.581 58.000 -0.274 0.000 1.359 8 F CB 0.115 38.810 39.000 -0.509 0.000 1.129 8 F HN 0.181 nan 8.300 nan 0.000 0.609 9 D N 0.460 120.922 120.400 0.103 0.000 2.198 9 D HA 0.163 4.807 4.640 0.006 0.000 0.245 9 D C 0.060 176.290 176.300 -0.117 0.000 1.079 9 D CA -0.206 53.844 54.000 0.084 0.000 0.854 9 D CB 0.295 41.139 40.800 0.074 0.000 1.148 9 D HN 0.557 nan 8.370 nan 0.000 0.456 10 Y N 0.674 121.132 120.300 0.264 0.000 2.909 10 Y HA -0.384 4.170 4.550 0.008 0.000 0.221 10 Y C 0.930 176.926 175.900 0.160 0.000 1.093 10 Y CA -0.344 57.839 58.100 0.139 0.000 1.007 10 Y CB -2.405 36.122 38.460 0.112 0.000 1.142 10 Y HN 0.309 nan 8.280 nan 0.000 0.545 11 F N 1.079 120.963 119.950 -0.110 0.000 2.050 11 F HA -0.396 4.134 4.527 0.005 0.000 0.294 11 F C 2.187 177.967 175.800 -0.034 0.000 1.113 11 F CA 2.340 60.304 58.000 -0.060 0.000 1.225 11 F CB -0.969 38.093 39.000 0.105 0.000 0.953 11 F HN 0.339 nan 8.300 nan 0.000 0.501 12 Y N 0.159 120.137 120.300 -0.537 0.000 2.128 12 Y HA -0.160 4.394 4.550 0.006 0.000 0.284 12 Y C 2.674 178.235 175.900 -0.565 0.000 1.154 12 Y CA 0.966 58.449 58.100 -1.029 0.000 1.149 12 Y CB -1.754 36.191 38.460 -0.860 0.000 0.976 12 Y HN 0.197 nan 8.280 nan 0.000 0.505 13 A N -0.233 122.563 122.820 -0.040 0.000 1.877 13 A HA -0.291 4.033 4.320 0.006 0.000 0.216 13 A C 2.296 179.950 177.584 0.116 0.000 1.186 13 A CA 1.933 54.030 52.037 0.100 0.000 0.620 13 A CB -0.972 18.189 19.000 0.268 0.000 0.822 13 A HN 0.534 nan 8.150 nan 0.000 0.443 14 Q N -0.275 119.520 119.800 -0.007 0.000 2.124 14 Q HA -0.135 4.209 4.340 0.006 0.000 0.202 14 Q C 1.883 177.834 176.000 -0.083 0.000 0.977 14 Q CA 1.954 57.680 55.803 -0.128 0.000 0.850 14 Q CB -0.248 28.126 28.738 -0.607 0.000 0.901 14 Q HN 0.404 nan 8.270 nan 0.000 0.429 15 V N 1.329 121.131 119.914 -0.187 0.000 2.343 15 V HA -0.229 3.895 4.120 0.006 0.000 0.247 15 V C 2.230 178.307 176.094 -0.028 0.000 1.051 15 V CA 1.950 64.159 62.300 -0.151 0.000 1.036 15 V CB -0.547 31.098 31.823 -0.297 0.000 0.654 15 V HN 0.388 nan 8.190 nan 0.000 0.451 16 E N 0.055 120.257 120.200 0.002 0.000 2.153 16 E HA -0.211 4.143 4.350 0.006 0.000 0.194 16 E C 2.203 178.833 176.600 0.050 0.000 0.988 16 E CA 1.142 57.576 56.400 0.058 0.000 0.811 16 E CB -0.150 29.598 29.700 0.080 0.000 0.746 16 E HN 0.711 nan 8.360 nan 0.000 0.466 17 E N 0.354 120.589 120.200 0.057 0.000 2.072 17 E HA -0.102 4.251 4.350 0.006 0.000 0.191 17 E C 2.187 178.814 176.600 0.046 0.000 0.985 17 E CA 0.959 57.400 56.400 0.068 0.000 0.801 17 E CB 0.051 29.820 29.700 0.115 0.000 0.750 17 E HN 0.036 nan 8.360 nan 0.000 0.452 18 V N 1.160 121.091 119.914 0.030 0.000 2.720 18 V HA -0.200 3.924 4.120 0.006 0.000 0.256 18 V C 1.891 177.995 176.094 0.017 0.000 1.082 18 V CA 1.125 63.436 62.300 0.018 0.000 1.101 18 V CB -0.235 31.589 31.823 0.001 0.000 0.693 18 V HN 0.182 nan 8.190 nan 0.000 0.479 19 L N -0.077 121.158 121.223 0.020 0.000 2.529 19 L HA 0.292 4.635 4.340 0.006 0.000 0.223 19 L C 0.891 177.774 176.870 0.023 0.000 1.113 19 L CA 0.870 55.721 54.840 0.019 0.000 0.861 19 L CB -0.164 41.907 42.059 0.020 0.000 1.012 19 L HN 0.395 nan 8.230 nan 0.000 0.461 20 N N -0.881 117.836 118.700 0.029 0.000 2.732 20 N HA 0.166 4.910 4.740 0.006 0.000 0.247 20 N C -2.379 173.151 175.510 0.034 0.000 1.305 20 N CA -0.982 52.087 53.050 0.030 0.000 0.762 20 N CB 1.572 40.080 38.487 0.035 0.000 1.361 20 N HN -0.200 nan 8.380 nan 0.000 0.545 21 P HA -0.037 nan 4.420 nan 0.000 0.223 21 P C 1.018 178.338 177.300 0.033 0.000 1.144 21 P CA 1.028 64.147 63.100 0.032 0.000 0.783 21 P CB 0.427 32.142 31.700 0.026 0.000 0.771 22 S N -0.756 114.962 115.700 0.030 0.000 2.419 22 S HA -0.075 4.399 4.470 0.006 0.000 0.233 22 S C 1.658 176.277 174.600 0.032 0.000 1.016 22 S CA 0.936 59.153 58.200 0.029 0.000 0.974 22 S CB -0.911 62.305 63.200 0.027 0.000 0.786 22 S HN 0.213 nan 8.310 nan 0.000 0.492 23 L N 0.732 121.977 121.223 0.037 0.000 2.291 23 L HA 0.013 4.357 4.340 0.006 0.000 0.214 23 L C 0.590 177.484 176.870 0.041 0.000 1.120 23 L CA 0.641 55.504 54.840 0.038 0.000 0.799 23 L CB -0.416 41.671 42.059 0.046 0.000 0.925 23 L HN 0.123 nan 8.230 nan 0.000 0.446 24 K N 0.853 121.281 120.400 0.046 0.000 2.436 24 K HA 0.208 4.531 4.320 0.006 0.000 0.282 24 K C 1.015 177.636 176.600 0.034 0.000 1.044 24 K CA 0.668 56.984 56.287 0.049 0.000 1.028 24 K CB 0.400 32.931 32.500 0.051 0.000 0.919 24 K HN 0.258 nan 8.250 nan 0.000 0.474 25 G N 2.872 111.688 108.800 0.028 0.000 2.284 25 G HA2 -0.253 3.711 3.960 0.006 0.000 0.216 25 G HA3 -0.253 3.711 3.960 0.006 0.000 0.216 25 G C -0.369 174.544 174.900 0.021 0.000 1.009 25 G CA -0.369 44.744 45.100 0.021 0.000 0.625 25 G HN 0.524 nan 8.290 nan 0.000 0.501 26 K N 1.425 121.836 120.400 0.019 0.000 2.123 26 K HA 0.584 4.908 4.320 0.006 0.000 0.259 26 K C -2.943 173.658 176.600 0.002 0.000 0.960 26 K CA -2.154 54.143 56.287 0.016 0.000 0.872 26 K CB 1.853 34.362 32.500 0.015 0.000 1.079 26 K HN 0.011 nan 8.250 nan 0.000 0.440 27 P HA 0.049 nan 4.420 nan 0.000 0.271 27 P C -0.965 176.289 177.300 -0.076 0.000 1.216 27 P CA -0.302 62.785 63.100 -0.022 0.000 0.776 27 P CB 0.679 32.392 31.700 0.022 0.000 0.881 28 V N 4.159 124.015 119.914 -0.096 0.000 2.656 28 V HA 0.418 4.542 4.120 0.006 0.000 0.307 28 V C -0.285 175.713 176.094 -0.160 0.000 1.051 28 V CA -0.629 61.601 62.300 -0.117 0.000 0.893 28 V CB 2.502 34.307 31.823 -0.029 0.000 0.999 28 V HN 0.173 nan 8.190 nan 0.000 0.426 29 V N 4.733 124.499 119.914 -0.248 0.000 2.443 29 V HA 0.429 4.552 4.120 0.006 0.000 0.293 29 V C -0.350 175.702 176.094 -0.069 0.000 1.021 29 V CA -0.658 61.517 62.300 -0.208 0.000 0.848 29 V CB 1.975 33.568 31.823 -0.383 0.000 0.998 29 V HN 0.611 nan 8.190 nan 0.000 0.424 30 V N 4.347 124.261 119.914 0.001 0.000 2.406 30 V HA 0.464 4.588 4.120 0.006 0.000 0.272 30 V C 0.167 176.288 176.094 0.045 0.000 1.043 30 V CA -0.271 62.072 62.300 0.073 0.000 0.915 30 V CB 0.843 32.742 31.823 0.125 0.000 0.988 30 V HN 1.061 nan 8.190 nan 0.000 0.466 31 C N 3.650 122.947 119.300 -0.005 0.000 2.848 31 C HA 0.822 5.285 4.460 0.006 0.000 0.317 31 C C 0.056 174.904 174.990 -0.236 0.000 1.260 31 C CA -1.070 57.845 59.018 -0.172 0.000 1.656 31 C CB 1.385 28.902 27.740 -0.372 0.000 2.174 31 C HN 0.745 nan 8.230 nan 0.000 0.479 32 V N 1.193 120.974 119.914 -0.221 0.000 2.313 32 V HA 0.619 4.742 4.120 0.006 0.000 0.278 32 V C -1.155 174.842 176.094 -0.162 0.000 1.017 32 V CA -0.094 62.148 62.300 -0.097 0.000 0.823 32 V CB 0.024 31.865 31.823 0.030 0.000 1.010 32 V HN 0.673 nan 8.190 nan 0.000 0.443 33 F N 4.896 124.902 119.950 0.093 0.000 2.438 33 F HA 0.371 4.902 4.527 0.006 0.000 0.356 33 F C 1.796 177.639 175.800 0.073 0.000 1.099 33 F CA 0.376 58.425 58.000 0.081 0.000 1.185 33 F CB 1.831 40.876 39.000 0.074 0.000 1.115 33 F HN 0.749 nan 8.300 nan 0.000 0.526 34 S N 1.149 116.990 115.700 0.235 0.000 2.522 34 S HA 0.170 4.643 4.470 0.006 0.000 0.227 34 S C 1.817 176.498 174.600 0.135 0.000 0.986 34 S CA 0.347 58.639 58.200 0.152 0.000 0.929 34 S CB -0.354 62.915 63.200 0.115 0.000 0.769 34 S HN 1.218 nan 8.310 nan 0.000 0.529 35 G N 1.653 110.549 108.800 0.161 0.000 2.205 35 G HA2 -0.402 3.561 3.960 0.006 0.000 0.261 35 G HA3 -0.402 3.561 3.960 0.006 0.000 0.261 35 G C 0.901 175.809 174.900 0.014 0.000 0.980 35 G CA 0.606 45.757 45.100 0.085 0.000 0.632 35 G HN 0.586 nan 8.290 nan 0.000 0.533 36 R N -0.228 120.279 120.500 0.012 0.000 2.088 36 R HA 0.279 4.622 4.340 0.006 0.000 0.232 36 R C 0.734 176.815 176.300 -0.365 0.000 1.136 36 R CA 1.706 57.710 56.100 -0.160 0.000 0.926 36 R CB -0.277 30.004 30.300 -0.031 0.000 0.837 36 R HN 0.385 nan 8.270 nan 0.000 0.429 37 F N -0.716 119.264 119.950 0.050 0.000 2.598 37 F HA 0.278 4.809 4.527 0.006 0.000 0.327 37 F C 1.338 177.156 175.800 0.030 0.000 1.057 37 F CA -0.829 57.190 58.000 0.033 0.000 0.957 37 F CB 1.407 40.426 39.000 0.032 0.000 1.278 37 F HN 0.084 nan 8.300 nan 0.000 0.484 38 E N 0.388 120.710 120.200 0.204 0.000 2.219 38 E HA -0.247 4.107 4.350 0.006 0.000 0.198 38 E C -0.038 176.591 176.600 0.047 0.000 0.998 38 E CA 1.874 58.306 56.400 0.053 0.000 0.818 38 E CB -0.075 29.643 29.700 0.030 0.000 0.741 38 E HN 0.666 nan 8.360 nan 0.000 0.477 39 D N -0.559 119.951 120.400 0.183 0.000 2.837 39 D HA 0.065 4.708 4.640 0.006 0.000 0.340 39 D C -0.782 175.689 176.300 0.285 0.000 1.451 39 D CA -0.350 53.814 54.000 0.273 0.000 0.798 39 D CB 0.007 40.881 40.800 0.123 0.000 1.169 39 D HN -0.063 nan 8.370 nan 0.000 0.449 40 S N -0.319 115.587 115.700 0.342 0.000 2.513 40 S HA 0.721 5.195 4.470 0.006 0.000 0.276 40 S C 0.322 175.064 174.600 0.235 0.000 1.254 40 S CA 0.527 58.894 58.200 0.279 0.000 1.053 40 S CB 0.576 64.007 63.200 0.386 0.000 0.958 40 S HN 0.724 nan 8.310 nan 0.000 0.491 41 G N 2.243 111.110 108.800 0.111 0.000 2.356 41 G HA2 0.521 4.485 3.960 0.006 0.000 0.288 41 G HA3 0.521 4.485 3.960 0.006 0.000 0.288 41 G C -1.172 173.713 174.900 -0.025 0.000 1.302 41 G CA -0.164 44.952 45.100 0.026 0.000 0.887 41 G HN 1.181 nan 8.290 nan 0.000 0.521 42 A N -1.399 121.388 122.820 -0.054 0.000 2.435 42 A HA 0.905 5.229 4.320 0.006 0.000 0.296 42 A C -0.656 176.889 177.584 -0.066 0.000 1.147 42 A CA -0.521 51.492 52.037 -0.041 0.000 0.775 42 A CB 1.762 20.753 19.000 -0.015 0.000 1.340 42 A HN 1.697 nan 8.150 nan 0.000 0.427 43 V N 1.239 121.131 119.914 -0.037 0.000 2.407 43 V HA 0.465 4.589 4.120 0.006 0.000 0.278 43 V C 1.280 177.355 176.094 -0.032 0.000 1.037 43 V CA 0.375 62.655 62.300 -0.033 0.000 0.900 43 V CB 0.774 32.590 31.823 -0.012 0.000 0.983 43 V HN 1.182 nan 8.190 nan 0.000 0.459 44 A N 4.575 127.386 122.820 -0.016 0.000 1.872 44 A HA 0.228 4.551 4.320 0.006 0.000 0.214 44 A C 1.024 178.534 177.584 -0.123 0.000 1.187 44 A CA 1.685 53.698 52.037 -0.040 0.000 0.614 44 A CB -0.060 18.991 19.000 0.086 0.000 0.826 44 A HN 0.961 nan 8.150 nan 0.000 0.442 45 T N -5.598 108.904 114.554 -0.086 0.000 2.677 45 T HA 0.635 4.988 4.350 0.006 0.000 0.305 45 T C -0.856 173.804 174.700 -0.067 0.000 1.569 45 T CA -0.219 61.822 62.100 -0.099 0.000 0.984 45 T CB 1.027 69.820 68.868 -0.126 0.000 1.629 45 T HN 1.469 nan 8.240 nan 0.000 0.494 46 A N 1.219 123.986 122.820 -0.089 0.000 2.572 46 A HA 0.821 5.145 4.320 0.006 0.000 0.295 46 A C -0.396 177.105 177.584 -0.138 0.000 1.072 46 A CA -0.931 51.044 52.037 -0.103 0.000 0.691 46 A CB 1.274 20.200 19.000 -0.124 0.000 1.291 46 A HN 1.158 nan 8.150 nan 0.000 0.404 47 N N -0.155 118.462 118.700 -0.139 0.000 2.327 47 N HA 0.140 4.884 4.740 0.006 0.000 0.257 47 N C 0.296 175.559 175.510 -0.411 0.000 1.281 47 N CA 0.085 52.946 53.050 -0.315 0.000 0.942 47 N CB -0.189 38.120 38.487 -0.297 0.000 1.199 47 N HN 0.564 nan 8.380 nan 0.000 0.532 48 Y N -1.052 118.941 120.300 -0.512 0.000 2.421 48 Y HA -0.065 4.488 4.550 0.005 0.000 0.292 48 Y C 2.195 177.954 175.900 -0.234 0.000 1.136 48 Y CA 1.075 58.984 58.100 -0.317 0.000 1.255 48 Y CB -0.221 38.049 38.460 -0.316 0.000 0.991 48 Y HN 0.639 nan 8.280 nan 0.000 0.552 49 E N -0.021 120.125 120.200 -0.091 0.000 2.017 49 E HA -0.214 4.139 4.350 0.006 0.000 0.193 49 E C 2.420 179.010 176.600 -0.017 0.000 0.997 49 E CA 1.424 57.799 56.400 -0.041 0.000 0.804 49 E CB -0.312 29.392 29.700 0.006 0.000 0.757 49 E HN 0.396 nan 8.360 nan 0.000 0.448 50 A N 0.439 123.252 122.820 -0.013 0.000 1.969 50 A HA -0.151 4.172 4.320 0.006 0.000 0.218 50 A C 2.045 179.617 177.584 -0.019 0.000 1.169 50 A CA 1.414 53.479 52.037 0.047 0.000 0.635 50 A CB -0.351 18.622 19.000 -0.045 0.000 0.810 50 A HN 0.043 nan 8.150 nan 0.000 0.445 51 R N 0.031 120.439 120.500 -0.153 0.000 2.081 51 R HA -0.115 4.229 4.340 0.006 0.000 0.235 51 R C 2.079 178.263 176.300 -0.192 0.000 1.131 51 R CA 1.849 57.828 56.100 -0.202 0.000 0.960 51 R CB -0.243 29.830 30.300 -0.378 0.000 0.856 51 R HN 0.552 nan 8.270 nan 0.000 0.436 52 K N -0.614 119.606 120.400 -0.300 0.000 2.077 52 K HA -0.199 4.125 4.320 0.006 0.000 0.213 52 K C 1.181 177.502 176.600 -0.464 0.000 1.051 52 K CA 1.784 57.785 56.287 -0.477 0.000 0.929 52 K CB -0.249 31.722 32.500 -0.881 0.000 0.715 52 K HN 0.216 nan 8.250 nan 0.000 0.451 53 F N 0.021 119.955 119.950 -0.026 0.000 2.696 53 F HA 0.169 4.697 4.527 0.001 0.000 0.296 53 F C 1.424 177.213 175.800 -0.018 0.000 1.181 53 F CA 0.180 58.169 58.000 -0.017 0.000 1.411 53 F CB 0.263 39.255 39.000 -0.012 0.000 1.014 53 F HN 0.231 nan 8.300 nan 0.000 0.512 54 G N -0.454 108.383 108.800 0.061 0.000 2.225 54 G HA2 -0.299 3.664 3.960 0.006 0.000 0.254 54 G HA3 -0.299 3.664 3.960 0.006 0.000 0.254 54 G C 0.269 175.184 174.900 0.024 0.000 0.988 54 G CA 0.021 45.144 45.100 0.038 0.000 0.625 54 G HN 0.138 nan 8.290 nan 0.000 0.527 55 V N 3.602 123.539 119.914 0.038 0.000 2.382 55 V HA 0.321 4.444 4.120 0.006 0.000 0.250 55 V C 1.030 177.104 176.094 -0.033 0.000 1.069 55 V CA 1.162 63.473 62.300 0.019 0.000 1.130 55 V CB -0.198 31.643 31.823 0.030 0.000 1.165 55 V HN 0.707 nan 8.190 nan 0.000 0.483 56 K N 3.761 124.142 120.400 -0.032 0.000 2.211 56 K HA 0.865 5.189 4.320 0.006 0.000 0.237 56 K C -0.068 176.502 176.600 -0.050 0.000 1.002 56 K CA -0.774 55.479 56.287 -0.057 0.000 0.885 56 K CB 1.859 34.328 32.500 -0.052 0.000 1.136 56 K HN 0.372 nan 8.250 nan 0.000 0.448 57 A N 0.203 122.983 122.820 -0.066 0.000 2.511 57 A HA 0.428 4.752 4.320 0.006 0.000 0.242 57 A C 1.152 178.711 177.584 -0.042 0.000 1.069 57 A CA 0.781 52.781 52.037 -0.061 0.000 0.763 57 A CB -0.948 18.003 19.000 -0.082 0.000 1.001 57 A HN 1.240 nan 8.150 nan 0.000 0.498 58 G N 1.180 109.960 108.800 -0.033 0.000 2.279 58 G HA2 -0.221 3.743 3.960 0.006 0.000 0.223 58 G HA3 -0.221 3.743 3.960 0.006 0.000 0.223 58 G C 0.467 175.359 174.900 -0.014 0.000 1.015 58 G CA 0.195 45.282 45.100 -0.022 0.000 0.621 58 G HN 1.853 nan 8.290 nan 0.000 0.506 59 I N -0.061 120.502 120.570 -0.012 0.000 2.945 59 I HA 0.659 4.833 4.170 0.006 0.000 0.292 59 I C -2.220 173.897 176.117 -0.001 0.000 1.093 59 I CA -2.257 59.041 61.300 -0.004 0.000 1.336 59 I CB 0.657 38.658 38.000 0.002 0.000 1.435 59 I HN -0.083 nan 8.210 nan 0.000 0.593 60 P HA 0.192 nan 4.420 nan 0.000 0.268 60 P C 0.592 177.895 177.300 0.004 0.000 1.205 60 P CA 0.067 63.167 63.100 -0.000 0.000 0.771 60 P CB 0.632 32.331 31.700 -0.003 0.000 0.858 61 I N 2.063 122.628 120.570 -0.009 0.000 2.530 61 I HA -0.207 3.966 4.170 0.006 0.000 0.257 61 I C 1.896 177.998 176.117 -0.025 0.000 1.179 61 I CA 1.132 62.425 61.300 -0.011 0.000 1.440 61 I CB -0.200 37.766 38.000 -0.056 0.000 1.087 61 I HN 0.217 nan 8.210 nan 0.000 0.440 62 V N 0.477 120.379 119.914 -0.020 0.000 2.488 62 V HA -0.170 3.954 4.120 0.006 0.000 0.246 62 V C 2.397 178.478 176.094 -0.023 0.000 1.046 62 V CA 1.542 63.820 62.300 -0.037 0.000 1.053 62 V CB -0.402 31.396 31.823 -0.041 0.000 0.679 62 V HN 0.393 nan 8.190 nan 0.000 0.458 63 E N 0.504 120.702 120.200 -0.004 0.000 2.077 63 E HA -0.199 4.155 4.350 0.006 0.000 0.193 63 E C 2.344 178.965 176.600 0.035 0.000 0.989 63 E CA 1.412 57.817 56.400 0.009 0.000 0.800 63 E CB -0.311 29.396 29.700 0.011 0.000 0.746 63 E HN 0.571 nan 8.360 nan 0.000 0.452 64 A N 1.867 124.726 122.820 0.065 0.000 1.940 64 A HA -0.220 4.103 4.320 0.006 0.000 0.219 64 A C 2.053 179.744 177.584 0.178 0.000 1.176 64 A CA 1.535 53.661 52.037 0.148 0.000 0.631 64 A CB -0.315 18.842 19.000 0.261 0.000 0.814 64 A HN 0.079 nan 8.150 nan 0.000 0.446 65 K N -0.245 120.185 120.400 0.049 0.000 2.057 65 K HA -0.097 4.226 4.320 0.006 0.000 0.206 65 K C 2.055 178.664 176.600 0.015 0.000 1.050 65 K CA 1.385 57.660 56.287 -0.021 0.000 0.935 65 K CB -0.150 32.240 32.500 -0.182 0.000 0.715 65 K HN 0.426 nan 8.250 nan 0.000 0.439 66 K N 0.749 121.151 120.400 0.003 0.000 2.044 66 K HA -0.163 4.161 4.320 0.006 0.000 0.210 66 K C 2.125 178.730 176.600 0.009 0.000 1.049 66 K CA 1.554 57.841 56.287 -0.001 0.000 0.927 66 K CB -0.243 32.255 32.500 -0.004 0.000 0.713 66 K HN 0.136 nan 8.250 nan 0.000 0.443 67 I N 0.623 121.210 120.570 0.029 0.000 2.162 67 I HA -0.194 3.980 4.170 0.006 0.000 0.238 67 I C 1.241 177.361 176.117 0.005 0.000 1.076 67 I CA 1.051 62.363 61.300 0.021 0.000 1.353 67 I CB 0.017 38.049 38.000 0.054 0.000 1.063 67 I HN 0.040 nan 8.210 nan 0.000 0.408 68 L N 2.485 123.753 121.223 0.075 0.000 2.709 68 L HA 0.233 4.576 4.340 0.006 0.000 0.236 68 L C -1.461 175.512 176.870 0.172 0.000 1.266 68 L CA -1.174 53.712 54.840 0.077 0.000 0.987 68 L CB 0.565 42.674 42.059 0.084 0.000 1.306 68 L HN -0.010 nan 8.230 nan 0.000 0.467 69 P HA -0.165 nan 4.420 nan 0.000 0.222 69 P C 0.436 177.813 177.300 0.129 0.000 1.142 69 P CA 1.293 64.441 63.100 0.081 0.000 0.788 69 P CB 0.327 32.040 31.700 0.021 0.000 0.767 70 N N -0.878 117.893 118.700 0.118 0.000 2.187 70 N HA 0.182 4.925 4.740 0.006 0.000 0.212 70 N C 0.648 176.226 175.510 0.113 0.000 1.152 70 N CA -0.108 53.006 53.050 0.106 0.000 0.872 70 N CB 0.731 39.243 38.487 0.042 0.000 1.025 70 N HN 0.103 nan 8.380 nan 0.000 0.514 71 A N 0.687 123.594 122.820 0.144 0.000 2.346 71 A HA 0.346 4.670 4.320 0.006 0.000 0.252 71 A C 0.487 178.037 177.584 -0.056 0.000 1.089 71 A CA -0.132 51.883 52.037 -0.035 0.000 0.797 71 A CB 0.540 19.404 19.000 -0.227 0.000 1.047 71 A HN -0.016 nan 8.150 nan 0.000 0.494 72 V N 1.330 121.161 119.914 -0.139 0.000 2.432 72 V HA 0.197 4.321 4.120 0.006 0.000 0.271 72 V C -1.003 174.974 176.094 -0.196 0.000 1.046 72 V CA 0.223 62.494 62.300 -0.048 0.000 0.945 72 V CB -0.220 31.598 31.823 -0.009 0.000 0.992 72 V HN 0.627 nan 8.190 nan 0.000 0.471 73 Y N 5.773 126.130 120.300 0.096 0.000 2.342 73 Y HA 0.631 5.185 4.550 0.006 0.000 0.338 73 Y C 0.063 176.065 175.900 0.170 0.000 0.965 73 Y CA -0.479 57.698 58.100 0.129 0.000 1.159 73 Y CB 1.220 39.783 38.460 0.171 0.000 1.157 73 Y HN 0.442 nan 8.280 nan 0.000 0.486 74 L N 6.460 127.824 121.223 0.235 0.000 2.346 74 L HA 0.601 4.944 4.340 0.006 0.000 0.274 74 L C -2.411 174.627 176.870 0.280 0.000 1.007 74 L CA -2.356 52.626 54.840 0.237 0.000 0.818 74 L CB 2.227 44.380 42.059 0.156 0.000 1.284 74 L HN 0.373 nan 8.230 nan 0.000 0.424 75 P HA 0.073 nan 4.420 nan 0.000 0.279 75 P C -0.750 176.683 177.300 0.223 0.000 1.239 75 P CA -0.509 62.799 63.100 0.348 0.000 0.789 75 P CB 1.114 33.030 31.700 0.361 0.000 0.933 76 M N 4.391 124.114 119.600 0.205 0.000 2.268 76 M HA 0.040 4.523 4.480 0.006 0.000 0.349 76 M C 0.447 176.773 176.300 0.042 0.000 1.485 76 M CA 0.348 55.791 55.300 0.237 0.000 1.094 76 M CB 0.076 32.844 32.600 0.280 0.000 1.843 76 M HN 0.197 nan 8.290 nan 0.000 0.460 77 R N 4.891 125.257 120.500 -0.223 0.000 3.256 77 R HA 0.143 4.486 4.340 0.006 0.000 0.263 77 R C 0.550 176.201 176.300 -1.081 0.000 1.388 77 R CA -0.309 55.492 56.100 -0.499 0.000 1.580 77 R CB 0.217 30.268 30.300 -0.416 0.000 1.255 77 R HN 0.799 nan 8.270 nan 0.000 0.640 78 K N 1.827 121.853 120.400 -0.624 0.000 2.074 78 K HA -0.212 4.112 4.320 0.006 0.000 0.209 78 K C 1.095 177.449 176.600 -0.410 0.000 1.048 78 K CA 1.656 57.630 56.287 -0.521 0.000 0.926 78 K CB 0.280 32.723 32.500 -0.095 0.000 0.713 78 K HN 0.422 nan 8.250 nan 0.000 0.444 79 E N -0.089 119.948 120.200 -0.272 0.000 2.130 79 E HA -0.198 4.155 4.350 0.006 0.000 0.196 79 E C 1.930 178.412 176.600 -0.196 0.000 0.998 79 E CA 1.410 57.716 56.400 -0.156 0.000 0.806 79 E CB 0.011 29.653 29.700 -0.096 0.000 0.738 79 E HN 0.124 nan 8.360 nan 0.000 0.459 80 V N 0.776 120.473 119.914 -0.363 0.000 2.295 80 V HA -0.269 3.854 4.120 0.006 0.000 0.246 80 V C 1.988 177.976 176.094 -0.178 0.000 1.049 80 V CA 1.803 63.929 62.300 -0.290 0.000 1.024 80 V CB -0.709 30.894 31.823 -0.367 0.000 0.648 80 V HN 0.238 nan 8.190 nan 0.000 0.447 81 Y N 0.497 120.670 120.300 -0.212 0.000 2.165 81 Y HA -0.244 4.310 4.550 0.006 0.000 0.286 81 Y C 2.611 178.549 175.900 0.062 0.000 1.155 81 Y CA 1.374 59.332 58.100 -0.237 0.000 1.164 81 Y CB -1.302 36.816 38.460 -0.570 0.000 0.978 81 Y HN 0.275 nan 8.280 nan 0.000 0.513 82 Q N 0.574 120.475 119.800 0.167 0.000 2.124 82 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 82 Q C 2.209 178.300 176.000 0.152 0.000 0.977 82 Q CA 1.799 57.713 55.803 0.185 0.000 0.850 82 Q CB -0.248 28.553 28.738 0.106 0.000 0.901 82 Q HN 0.491 nan 8.270 nan 0.000 0.429 83 Q N -0.946 118.908 119.800 0.090 0.000 2.020 83 Q HA -0.095 4.249 4.340 0.006 0.000 0.202 83 Q C 1.976 178.038 176.000 0.102 0.000 0.982 83 Q CA 1.998 57.842 55.803 0.068 0.000 0.838 83 Q CB -0.273 28.478 28.738 0.023 0.000 0.899 83 Q HN 0.332 nan 8.270 nan 0.000 0.423 84 V N -0.146 119.850 119.914 0.138 0.000 2.343 84 V HA -0.253 3.870 4.120 0.006 0.000 0.247 84 V C 2.303 178.530 176.094 0.221 0.000 1.051 84 V CA 1.857 64.255 62.300 0.164 0.000 1.036 84 V CB -0.875 31.058 31.823 0.185 0.000 0.654 84 V HN 0.416 nan 8.190 nan 0.000 0.451 85 S N -0.232 115.692 115.700 0.374 0.000 2.359 85 S HA -0.217 4.257 4.470 0.006 0.000 0.224 85 S C 2.244 176.958 174.600 0.191 0.000 1.035 85 S CA 2.135 60.540 58.200 0.341 0.000 1.018 85 S CB -0.297 63.155 63.200 0.420 0.000 0.876 85 S HN 0.638 nan 8.310 nan 0.000 0.448 86 S N 1.192 116.982 115.700 0.151 0.000 2.382 86 S HA 0.009 4.482 4.470 0.006 0.000 0.228 86 S C 1.930 176.572 174.600 0.070 0.000 1.027 86 S CA 0.782 59.042 58.200 0.100 0.000 0.991 86 S CB -0.266 62.982 63.200 0.079 0.000 0.823 86 S HN 0.502 nan 8.310 nan 0.000 0.469 87 R N 0.555 121.090 120.500 0.058 0.000 2.115 87 R HA 0.075 4.418 4.340 0.006 0.000 0.230 87 R C 2.039 178.345 176.300 0.010 0.000 1.111 87 R CA 1.067 57.184 56.100 0.029 0.000 0.976 87 R CB -0.401 29.912 30.300 0.020 0.000 0.870 87 R HN 0.430 nan 8.270 nan 0.000 0.445 88 I N 0.232 120.793 120.570 -0.015 0.000 2.406 88 I HA -0.181 3.992 4.170 0.006 0.000 0.249 88 I C 2.160 178.295 176.117 0.031 0.000 1.122 88 I CA 0.642 61.899 61.300 -0.072 0.000 1.431 88 I CB -0.126 37.672 38.000 -0.337 0.000 1.087 88 I HN 0.086 nan 8.210 nan 0.000 0.424 89 M N 0.449 120.103 119.600 0.090 0.000 2.213 89 M HA -0.160 4.324 4.480 0.006 0.000 0.263 89 M C 1.879 178.225 176.300 0.077 0.000 1.062 89 M CA 1.503 56.866 55.300 0.106 0.000 1.105 89 M CB -1.442 31.221 32.600 0.105 0.000 1.385 89 M HN 0.264 nan 8.290 nan 0.000 0.417 90 N N 0.592 119.327 118.700 0.059 0.000 2.244 90 N HA -0.038 4.706 4.740 0.006 0.000 0.183 90 N C 1.864 177.404 175.510 0.051 0.000 1.016 90 N CA 1.024 54.102 53.050 0.047 0.000 0.866 90 N CB -0.236 38.270 38.487 0.032 0.000 0.980 90 N HN 0.397 nan 8.380 nan 0.000 0.430 91 L N 0.467 121.726 121.223 0.059 0.000 2.141 91 L HA -0.053 4.291 4.340 0.006 0.000 0.209 91 L C 2.144 179.127 176.870 0.188 0.000 1.094 91 L CA 0.578 55.472 54.840 0.090 0.000 0.763 91 L CB -0.339 41.768 42.059 0.081 0.000 0.908 91 L HN 0.097 nan 8.230 nan 0.000 0.437 92 L N -0.627 120.697 121.223 0.168 0.000 2.072 92 L HA -0.133 4.211 4.340 0.006 0.000 0.205 92 L C 2.770 179.768 176.870 0.213 0.000 1.079 92 L CA 1.009 55.981 54.840 0.220 0.000 0.752 92 L CB -0.500 41.627 42.059 0.113 0.000 0.906 92 L HN 0.178 nan 8.230 nan 0.000 0.436 93 R N 0.095 120.668 120.500 0.121 0.000 2.170 93 R HA -0.168 4.176 4.340 0.006 0.000 0.242 93 R C 1.893 178.226 176.300 0.054 0.000 1.145 93 R CA 1.014 57.163 56.100 0.082 0.000 0.984 93 R CB -0.350 29.981 30.300 0.053 0.000 0.869 93 R HN 0.407 nan 8.270 nan 0.000 0.455 94 E N -0.118 120.091 120.200 0.015 0.000 2.347 94 E HA -0.137 4.217 4.350 0.006 0.000 0.196 94 E C 1.317 177.785 176.600 -0.219 0.000 1.008 94 E CA 1.058 57.381 56.400 -0.129 0.000 0.852 94 E CB -0.072 29.487 29.700 -0.234 0.000 0.783 94 E HN 0.524 nan 8.360 nan 0.000 0.505 95 Y N -0.177 120.130 120.300 0.010 0.000 2.510 95 Y HA 0.167 4.721 4.550 0.006 0.000 0.273 95 Y C 1.083 176.994 175.900 0.020 0.000 1.119 95 Y CA 0.173 58.280 58.100 0.012 0.000 1.286 95 Y CB 0.807 39.273 38.460 0.009 0.000 1.061 95 Y HN -0.195 nan 8.280 nan 0.000 0.542 96 S N -1.283 114.508 115.700 0.152 0.000 2.543 96 S HA 0.290 4.764 4.470 0.006 0.000 0.274 96 S C -0.115 174.531 174.600 0.077 0.000 1.149 96 S CA -0.627 57.636 58.200 0.105 0.000 0.866 96 S CB 1.112 64.382 63.200 0.117 0.000 1.111 96 S HN 0.021 nan 8.310 nan 0.000 0.457 97 E N 1.892 122.127 120.200 0.058 0.000 2.051 97 E HA 0.170 4.524 4.350 0.006 0.000 0.189 97 E C -0.203 176.430 176.600 0.055 0.000 0.979 97 E CA 1.109 57.537 56.400 0.047 0.000 0.803 97 E CB -0.022 29.699 29.700 0.034 0.000 0.761 97 E HN 0.462 nan 8.360 nan 0.000 0.451 98 K N 0.829 121.265 120.400 0.060 0.000 2.278 98 K HA 0.316 4.640 4.320 0.006 0.000 0.289 98 K C -0.376 176.277 176.600 0.088 0.000 1.080 98 K CA 0.202 56.528 56.287 0.066 0.000 0.934 98 K CB 0.304 32.842 32.500 0.063 0.000 1.093 98 K HN 0.083 nan 8.250 nan 0.000 0.459 99 I N 0.731 121.354 120.570 0.088 0.000 2.656 99 I HA 0.256 4.430 4.170 0.006 0.000 0.292 99 I C -1.463 174.721 176.117 0.111 0.000 1.144 99 I CA -0.607 60.758 61.300 0.109 0.000 1.038 99 I CB 1.816 39.874 38.000 0.096 0.000 1.244 99 I HN 0.597 nan 8.210 nan 0.000 0.420 100 E N 8.216 128.509 120.200 0.156 0.000 2.220 100 E HA 0.331 4.685 4.350 0.006 0.000 0.256 100 E C -1.344 175.368 176.600 0.185 0.000 0.881 100 E CA -0.758 55.736 56.400 0.157 0.000 0.766 100 E CB 1.191 30.984 29.700 0.155 0.000 1.187 100 E HN 0.498 nan 8.360 nan 0.000 0.419 101 I N 4.640 125.283 120.570 0.121 0.000 2.329 101 I HA 0.099 4.273 4.170 0.006 0.000 0.295 101 I C 1.166 177.353 176.117 0.117 0.000 1.109 101 I CA 0.179 61.535 61.300 0.094 0.000 1.297 101 I CB -0.110 37.929 38.000 0.066 0.000 1.433 101 I HN 0.659 nan 8.210 nan 0.000 0.509 102 A N 5.348 128.270 122.820 0.171 0.000 2.067 102 A HA 0.125 4.449 4.320 0.006 0.000 0.217 102 A C 1.096 178.743 177.584 0.106 0.000 1.156 102 A CA 1.132 53.288 52.037 0.199 0.000 0.683 102 A CB 0.081 19.334 19.000 0.422 0.000 0.808 102 A HN 0.787 nan 8.150 nan 0.000 0.455 103 S N -2.969 112.756 115.700 0.041 0.000 2.683 103 S HA 0.334 4.808 4.470 0.006 0.000 0.269 103 S C 0.437 175.027 174.600 -0.017 0.000 1.165 103 S CA 0.085 58.296 58.200 0.019 0.000 0.840 103 S CB -0.327 62.878 63.200 0.008 0.000 1.169 103 S HN 0.577 nan 8.310 nan 0.000 0.490 104 I N 1.637 122.232 120.570 0.042 0.000 2.399 104 I HA -0.060 4.113 4.170 0.006 0.000 0.254 104 I C 1.142 177.230 176.117 -0.049 0.000 1.146 104 I CA 2.591 63.961 61.300 0.117 0.000 1.412 104 I CB -0.294 37.895 38.000 0.314 0.000 1.076 104 I HN 0.807 nan 8.210 nan 0.000 0.432 105 D N -0.487 119.709 120.400 -0.340 0.000 2.563 105 D HA 0.072 4.716 4.640 0.006 0.000 0.237 105 D C -0.126 175.274 176.300 -1.500 0.000 1.282 105 D CA -0.225 53.126 54.000 -1.081 0.000 0.816 105 D CB -0.189 40.124 40.800 -0.813 0.000 1.066 105 D HN 0.626 nan 8.370 nan 0.000 0.501 106 E N -0.615 119.091 120.200 -0.824 0.000 2.408 106 E HA 0.742 5.095 4.350 0.006 0.000 0.275 106 E C -1.590 174.755 176.600 -0.425 0.000 0.935 106 E CA -1.435 54.512 56.400 -0.756 0.000 0.775 106 E CB 2.236 31.639 29.700 -0.496 0.000 1.277 106 E HN 0.071 nan 8.360 nan 0.000 0.455 107 A N 1.169 123.685 122.820 -0.506 0.000 2.594 107 A HA 0.603 4.927 4.320 0.006 0.000 0.295 107 A C -2.131 175.361 177.584 -0.154 0.000 1.071 107 A CA -0.780 51.158 52.037 -0.164 0.000 0.685 107 A CB 1.136 20.088 19.000 -0.080 0.000 1.285 107 A HN 0.528 nan 8.150 nan 0.000 0.405 108 Y N 0.993 121.384 120.300 0.153 0.000 2.335 108 Y HA 0.623 5.177 4.550 0.006 0.000 0.338 108 Y C -0.078 175.895 175.900 0.121 0.000 0.977 108 Y CA -0.574 57.653 58.100 0.212 0.000 1.114 108 Y CB 1.716 40.305 38.460 0.215 0.000 1.182 108 Y HN 0.538 nan 8.280 nan 0.000 0.463 109 L N 3.103 124.466 121.223 0.233 0.000 2.346 109 L HA 0.459 4.803 4.340 0.006 0.000 0.276 109 L C -0.718 176.249 176.870 0.162 0.000 1.006 109 L CA -1.019 53.919 54.840 0.164 0.000 0.817 109 L CB 1.816 43.942 42.059 0.112 0.000 1.272 109 L HN 0.505 nan 8.230 nan 0.000 0.421 110 D N 3.827 124.307 120.400 0.134 0.000 2.347 110 D HA 0.264 4.907 4.640 0.006 0.000 0.235 110 D C 0.506 176.862 176.300 0.093 0.000 1.149 110 D CA -0.346 53.722 54.000 0.113 0.000 0.850 110 D CB 1.088 41.941 40.800 0.088 0.000 1.061 110 D HN 0.552 nan 8.370 nan 0.000 0.487 111 I N 0.678 121.302 120.570 0.090 0.000 3.914 111 I HA 0.165 4.338 4.170 0.006 0.000 0.333 111 I C 1.111 177.258 176.117 0.051 0.000 1.449 111 I CA -0.574 60.771 61.300 0.075 0.000 1.135 111 I CB 0.208 38.256 38.000 0.081 0.000 1.073 111 I HN 0.015 nan 8.210 nan 0.000 0.401 112 S N 1.877 117.602 115.700 0.042 0.000 2.374 112 S HA -0.185 4.289 4.470 0.006 0.000 0.227 112 S C 1.305 175.913 174.600 0.013 0.000 1.037 112 S CA 2.020 60.230 58.200 0.017 0.000 1.024 112 S CB -0.297 62.913 63.200 0.016 0.000 0.861 112 S HN 0.598 nan 8.310 nan 0.000 0.456 113 D N 0.263 120.677 120.400 0.024 0.000 2.355 113 D HA 0.061 4.705 4.640 0.006 0.000 0.218 113 D C 1.301 177.616 176.300 0.026 0.000 1.004 113 D CA 0.507 54.520 54.000 0.021 0.000 0.880 113 D CB 0.115 40.928 40.800 0.022 0.000 0.911 113 D HN 0.235 nan 8.370 nan 0.000 0.528 114 K N 0.043 120.465 120.400 0.036 0.000 2.355 114 K HA 0.223 4.547 4.320 0.006 0.000 0.198 114 K C 0.190 176.815 176.600 0.043 0.000 1.039 114 K CA -0.093 56.221 56.287 0.046 0.000 1.075 114 K CB 2.013 34.556 32.500 0.071 0.000 0.870 114 K HN -0.041 nan 8.250 nan 0.000 0.540 115 V N 0.292 120.224 119.914 0.029 0.000 3.049 115 V HA 0.293 4.417 4.120 0.006 0.000 0.309 115 V C 0.338 176.429 176.094 -0.004 0.000 1.148 115 V CA -0.674 61.640 62.300 0.023 0.000 0.990 115 V CB 2.719 34.563 31.823 0.034 0.000 1.039 115 V HN -0.004 nan 8.190 nan 0.000 0.430 116 R N 0.937 121.433 120.500 -0.007 0.000 2.206 116 R HA 0.261 4.604 4.340 0.006 0.000 0.198 116 R C -0.502 175.763 176.300 -0.059 0.000 0.986 116 R CA 0.760 56.845 56.100 -0.026 0.000 1.029 116 R CB 0.351 30.645 30.300 -0.010 0.000 0.966 116 R HN 0.919 nan 8.270 nan 0.000 0.487 117 D N -3.732 116.635 120.400 -0.056 0.000 2.677 117 D HA 0.035 4.679 4.640 0.006 0.000 0.298 117 D C -0.040 176.225 176.300 -0.059 0.000 1.250 117 D CA -0.775 53.164 54.000 -0.101 0.000 0.888 117 D CB -0.082 40.701 40.800 -0.029 0.000 1.397 117 D HN -0.294 nan 8.370 nan 0.000 0.461 118 Y N -0.065 120.259 120.300 0.039 0.000 2.274 118 Y HA -0.034 4.520 4.550 0.006 0.000 0.290 118 Y C 2.256 178.202 175.900 0.077 0.000 1.145 118 Y CA 1.012 59.145 58.100 0.055 0.000 1.203 118 Y CB -0.141 38.340 38.460 0.036 0.000 0.984 118 Y HN 0.212 nan 8.280 nan 0.000 0.533 119 R N 0.291 120.910 120.500 0.200 0.000 2.115 119 R HA -0.109 4.235 4.340 0.006 0.000 0.230 119 R C 1.949 178.353 176.300 0.173 0.000 1.111 119 R CA 1.057 57.242 56.100 0.140 0.000 0.976 119 R CB -0.490 29.851 30.300 0.067 0.000 0.870 119 R HN 0.514 nan 8.270 nan 0.000 0.445 120 E N 0.278 120.558 120.200 0.132 0.000 2.112 120 E HA -0.019 4.335 4.350 0.006 0.000 0.190 120 E C 1.933 178.610 176.600 0.129 0.000 0.979 120 E CA 0.829 57.296 56.400 0.112 0.000 0.814 120 E CB 0.003 29.744 29.700 0.067 0.000 0.762 120 E HN 0.262 nan 8.360 nan 0.000 0.460 121 A N 0.774 123.684 122.820 0.151 0.000 1.933 121 A HA -0.223 4.100 4.320 0.006 0.000 0.218 121 A C 1.983 179.662 177.584 0.158 0.000 1.175 121 A CA 1.279 53.407 52.037 0.151 0.000 0.628 121 A CB -0.723 18.403 19.000 0.209 0.000 0.814 121 A HN 0.407 nan 8.150 nan 0.000 0.444 122 Y N 1.478 121.829 120.300 0.086 0.000 2.145 122 Y HA -0.231 4.322 4.550 0.005 0.000 0.286 122 Y C 2.202 178.118 175.900 0.027 0.000 1.145 122 Y CA 2.227 60.359 58.100 0.054 0.000 1.148 122 Y CB -0.194 38.297 38.460 0.052 0.000 0.981 122 Y HN 0.341 nan 8.280 nan 0.000 0.507 123 N N 0.429 119.220 118.700 0.152 0.000 2.244 123 N HA -0.159 4.585 4.740 0.006 0.000 0.183 123 N C 1.839 177.326 175.510 -0.037 0.000 1.016 123 N CA 1.257 54.333 53.050 0.044 0.000 0.866 123 N CB -0.584 37.972 38.487 0.115 0.000 0.980 123 N HN 0.402 nan 8.380 nan 0.000 0.430 124 L N 1.341 122.559 121.223 -0.010 0.000 2.042 124 L HA -0.016 4.328 4.340 0.006 0.000 0.210 124 L C 2.107 178.883 176.870 -0.156 0.000 1.076 124 L CA 1.789 56.606 54.840 -0.038 0.000 0.749 124 L CB -1.163 40.899 42.059 0.006 0.000 0.893 124 L HN 0.125 nan 8.230 nan 0.000 0.432 125 G N -0.310 108.383 108.800 -0.177 0.000 2.446 125 G HA2 -0.265 3.698 3.960 0.006 0.000 0.217 125 G HA3 -0.265 3.698 3.960 0.006 0.000 0.217 125 G C 1.611 176.346 174.900 -0.274 0.000 1.168 125 G CA 1.178 46.132 45.100 -0.244 0.000 0.771 125 G HN 0.453 nan 8.290 nan 0.000 0.551 126 L N 0.018 121.055 121.223 -0.310 0.000 2.131 126 L HA -0.038 4.305 4.340 0.006 0.000 0.210 126 L C 2.739 179.521 176.870 -0.147 0.000 1.092 126 L CA 1.311 56.010 54.840 -0.235 0.000 0.759 126 L CB -0.352 41.578 42.059 -0.215 0.000 0.903 126 L HN 0.341 nan 8.230 nan 0.000 0.435 127 E N 0.685 120.809 120.200 -0.126 0.000 2.110 127 E HA -0.208 4.146 4.350 0.006 0.000 0.193 127 E C 2.286 178.807 176.600 -0.132 0.000 0.988 127 E CA 1.040 57.401 56.400 -0.065 0.000 0.804 127 E CB 0.060 29.765 29.700 0.009 0.000 0.745 127 E HN 0.479 nan 8.360 nan 0.000 0.458 128 I N 0.569 120.955 120.570 -0.308 0.000 2.286 128 I HA -0.225 3.948 4.170 0.006 0.000 0.245 128 I C 2.291 178.280 176.117 -0.214 0.000 1.104 128 I CA 0.925 61.975 61.300 -0.417 0.000 1.397 128 I CB -0.134 37.534 38.000 -0.552 0.000 1.072 128 I HN 0.010 nan 8.210 nan 0.000 0.417 129 K N 0.685 120.978 120.400 -0.177 0.000 2.097 129 K HA -0.139 4.184 4.320 0.006 0.000 0.206 129 K C 1.845 178.390 176.600 -0.091 0.000 1.049 129 K CA 1.207 57.417 56.287 -0.128 0.000 0.933 129 K CB -0.170 32.257 32.500 -0.123 0.000 0.717 129 K HN 0.327 nan 8.250 nan 0.000 0.442 130 N N 1.020 119.675 118.700 -0.075 0.000 2.171 130 N HA -0.125 4.618 4.740 0.006 0.000 0.184 130 N C 1.681 177.177 175.510 -0.023 0.000 1.021 130 N CA 1.011 54.037 53.050 -0.040 0.000 0.854 130 N CB -0.047 38.425 38.487 -0.023 0.000 0.994 130 N HN 0.029 nan 8.380 nan 0.000 0.426 131 K N 1.576 121.972 120.400 -0.006 0.000 2.009 131 K HA 0.031 4.355 4.320 0.006 0.000 0.210 131 K C 1.972 178.569 176.600 -0.005 0.000 1.049 131 K CA 0.963 57.269 56.287 0.031 0.000 0.929 131 K CB -0.414 32.161 32.500 0.124 0.000 0.714 131 K HN 0.118 nan 8.250 nan 0.000 0.440 132 I N 0.328 120.874 120.570 -0.041 0.000 2.361 132 I HA -0.249 3.924 4.170 0.006 0.000 0.251 132 I C 2.258 178.328 176.117 -0.078 0.000 1.133 132 I CA 0.891 62.142 61.300 -0.082 0.000 1.413 132 I CB -0.190 37.724 38.000 -0.143 0.000 1.073 132 I HN 0.166 nan 8.210 nan 0.000 0.424 133 L N 0.762 121.948 121.223 -0.062 0.000 2.141 133 L HA -0.188 4.156 4.340 0.006 0.000 0.209 133 L C 2.557 179.408 176.870 -0.031 0.000 1.094 133 L CA 1.491 56.303 54.840 -0.048 0.000 0.763 133 L CB -0.148 41.886 42.059 -0.041 0.000 0.908 133 L HN 0.387 nan 8.230 nan 0.000 0.437 134 E N -1.759 118.428 120.200 -0.022 0.000 2.364 134 E HA -0.083 4.271 4.350 0.006 0.000 0.196 134 E C 1.688 178.281 176.600 -0.012 0.000 0.990 134 E CA -0.065 56.328 56.400 -0.012 0.000 0.886 134 E CB 0.122 29.819 29.700 -0.005 0.000 0.866 134 E HN 0.220 nan 8.360 nan 0.000 0.493 135 K N 0.522 120.912 120.400 -0.016 0.000 2.166 135 K HA 0.083 4.407 4.320 0.006 0.000 0.201 135 K C 1.520 178.106 176.600 -0.023 0.000 1.052 135 K CA 0.816 57.094 56.287 -0.015 0.000 0.969 135 K CB 0.372 32.865 32.500 -0.011 0.000 0.761 135 K HN 0.111 nan 8.250 nan 0.000 0.459 136 E N 0.118 120.296 120.200 -0.038 0.000 2.508 136 E HA 0.062 4.415 4.350 0.006 0.000 0.217 136 E C -0.373 176.204 176.600 -0.038 0.000 0.896 136 E CA 0.046 56.421 56.400 -0.042 0.000 1.118 136 E CB 0.701 30.360 29.700 -0.069 0.000 1.133 136 E HN -0.039 nan 8.360 nan 0.000 0.526 137 K N 0.471 120.847 120.400 -0.041 0.000 3.192 137 K HA -0.130 4.194 4.320 0.006 0.000 0.278 137 K C -0.500 176.075 176.600 -0.041 0.000 1.164 137 K CA 0.348 56.617 56.287 -0.031 0.000 0.816 137 K CB -1.307 31.184 32.500 -0.015 0.000 1.256 137 K HN 0.097 nan 8.250 nan 0.000 0.497 138 I N 1.492 122.019 120.570 -0.072 0.000 2.378 138 I HA 0.177 4.351 4.170 0.006 0.000 0.291 138 I C 1.058 177.114 176.117 -0.102 0.000 0.992 138 I CA -0.447 60.797 61.300 -0.092 0.000 1.154 138 I CB 1.351 39.270 38.000 -0.135 0.000 1.315 138 I HN 0.260 nan 8.210 nan 0.000 0.448 139 T N 4.570 119.078 114.554 -0.077 0.000 2.910 139 T HA 0.679 5.033 4.350 0.006 0.000 0.293 139 T C -0.052 174.616 174.700 -0.054 0.000 1.015 139 T CA -0.527 61.539 62.100 -0.057 0.000 1.094 139 T CB 1.665 70.524 68.868 -0.016 0.000 0.968 139 T HN 0.498 nan 8.240 nan 0.000 0.521 140 V N -0.804 119.084 119.914 -0.043 0.000 3.159 140 V HA 0.836 4.960 4.120 0.006 0.000 0.308 140 V C -0.489 175.586 176.094 -0.033 0.000 1.190 140 V CA -0.941 61.355 62.300 -0.008 0.000 1.037 140 V CB 1.804 33.640 31.823 0.021 0.000 1.060 140 V HN 1.020 nan 8.190 nan 0.000 0.437 141 T N 1.892 116.424 114.554 -0.037 0.000 2.824 141 T HA 0.734 5.087 4.350 0.006 0.000 0.280 141 T C -0.600 174.048 174.700 -0.086 0.000 0.995 141 T CA -0.350 61.724 62.100 -0.044 0.000 1.009 141 T CB 1.522 70.388 68.868 -0.004 0.000 0.955 141 T HN 0.777 nan 8.240 nan 0.000 0.452 142 V N 2.116 121.988 119.914 -0.070 0.000 2.555 142 V HA 0.838 4.962 4.120 0.006 0.000 0.302 142 V C 0.425 176.527 176.094 0.012 0.000 1.038 142 V CA -0.649 61.608 62.300 -0.072 0.000 0.887 142 V CB 2.028 33.785 31.823 -0.110 0.000 0.991 142 V HN 1.039 nan 8.190 nan 0.000 0.434 143 G N 4.112 112.965 108.800 0.089 0.000 2.566 143 G HA2 0.793 4.757 3.960 0.006 0.000 0.311 143 G HA3 0.793 4.757 3.960 0.006 0.000 0.311 143 G C -1.346 173.641 174.900 0.145 0.000 1.322 143 G CA -0.481 44.696 45.100 0.129 0.000 0.969 143 G HN 0.573 nan 8.290 nan 0.000 0.490 144 I N 1.244 121.890 120.570 0.125 0.000 2.498 144 I HA 0.682 4.856 4.170 0.006 0.000 0.290 144 I C 0.113 176.312 176.117 0.137 0.000 1.032 144 I CA -0.489 60.906 61.300 0.158 0.000 1.073 144 I CB 2.319 40.424 38.000 0.176 0.000 1.251 144 I HN 0.592 nan 8.210 nan 0.000 0.426 145 S N 3.271 119.104 115.700 0.222 0.000 2.714 145 S HA 0.290 4.764 4.470 0.006 0.000 0.280 145 S C 0.122 174.907 174.600 0.309 0.000 1.200 145 S CA -0.624 57.705 58.200 0.216 0.000 0.900 145 S CB 1.205 64.515 63.200 0.183 0.000 1.235 145 S HN 0.729 nan 8.310 nan 0.000 0.512 146 K N 0.349 120.902 120.400 0.255 0.000 2.365 146 K HA 0.144 4.467 4.320 0.006 0.000 0.197 146 K C 0.294 177.023 176.600 0.214 0.000 1.042 146 K CA 0.874 57.290 56.287 0.216 0.000 0.987 146 K CB -0.518 32.068 32.500 0.143 0.000 0.779 146 K HN 0.518 nan 8.250 nan 0.000 0.484 147 N N -0.843 118.025 118.700 0.281 0.000 2.853 147 N HA 0.159 4.903 4.740 0.006 0.000 0.258 147 N C -0.336 175.360 175.510 0.309 0.000 1.444 147 N CA -1.104 52.141 53.050 0.325 0.000 0.837 147 N CB 1.128 39.905 38.487 0.483 0.000 1.489 147 N HN -0.275 nan 8.380 nan 0.000 0.529 148 K N -0.495 120.084 120.400 0.298 0.000 2.063 148 K HA -0.073 4.251 4.320 0.006 0.000 0.208 148 K C 1.357 177.997 176.600 0.068 0.000 1.048 148 K CA 1.589 57.983 56.287 0.179 0.000 0.928 148 K CB -0.381 32.079 32.500 -0.066 0.000 0.713 148 K HN 0.357 nan 8.250 nan 0.000 0.442 149 V N 0.698 120.533 119.914 -0.131 0.000 2.295 149 V HA -0.228 3.896 4.120 0.006 0.000 0.246 149 V C 1.958 177.835 176.094 -0.362 0.000 1.049 149 V CA 1.774 63.849 62.300 -0.374 0.000 1.024 149 V CB -0.536 30.830 31.823 -0.760 0.000 0.648 149 V HN 0.177 nan 8.190 nan 0.000 0.447 150 F N 0.538 120.433 119.950 -0.092 0.000 2.365 150 F HA 0.002 4.532 4.527 0.006 0.000 0.300 150 F C 2.341 178.127 175.800 -0.024 0.000 1.090 150 F CA 1.002 58.969 58.000 -0.054 0.000 1.408 150 F CB -0.654 38.330 39.000 -0.027 0.000 1.060 150 F HN 0.080 nan 8.300 nan 0.000 0.534 151 A N -0.058 122.849 122.820 0.145 0.000 1.898 151 A HA -0.183 4.140 4.320 0.006 0.000 0.216 151 A C 2.263 179.821 177.584 -0.043 0.000 1.181 151 A CA 1.568 53.681 52.037 0.127 0.000 0.620 151 A CB -0.560 18.573 19.000 0.221 0.000 0.819 151 A HN 0.301 nan 8.150 nan 0.000 0.442 152 K N -0.292 119.923 120.400 -0.308 0.000 1.984 152 K HA -0.089 4.235 4.320 0.006 0.000 0.209 152 K C 1.863 178.341 176.600 -0.203 0.000 1.046 152 K CA 1.583 57.513 56.287 -0.595 0.000 0.934 152 K CB -0.377 31.756 32.500 -0.612 0.000 0.717 152 K HN 0.436 nan 8.250 nan 0.000 0.438 153 I N 1.330 121.798 120.570 -0.170 0.000 2.143 153 I HA -0.385 3.788 4.170 0.006 0.000 0.245 153 I C 2.475 178.586 176.117 -0.009 0.000 1.068 153 I CA 1.585 62.827 61.300 -0.097 0.000 1.326 153 I CB -0.435 37.488 38.000 -0.128 0.000 1.028 153 I HN 0.328 nan 8.210 nan 0.000 0.412 154 A N 0.561 123.401 122.820 0.033 0.000 1.873 154 A HA -0.259 4.065 4.320 0.006 0.000 0.218 154 A C 2.529 180.156 177.584 0.071 0.000 1.193 154 A CA 2.285 54.360 52.037 0.064 0.000 0.629 154 A CB -1.074 17.978 19.000 0.087 0.000 0.826 154 A HN 0.482 nan 8.150 nan 0.000 0.447 155 A N -0.332 122.555 122.820 0.112 0.000 1.972 155 A HA -0.178 4.145 4.320 0.006 0.000 0.219 155 A C 1.719 179.361 177.584 0.098 0.000 1.169 155 A CA 1.851 53.972 52.037 0.139 0.000 0.635 155 A CB -0.536 18.646 19.000 0.302 0.000 0.810 155 A HN 0.520 nan 8.150 nan 0.000 0.446 156 D N -0.130 120.313 120.400 0.072 0.000 2.144 156 D HA -0.114 4.530 4.640 0.006 0.000 0.200 156 D C 2.006 178.332 176.300 0.044 0.000 0.978 156 D CA 1.333 55.365 54.000 0.054 0.000 0.833 156 D CB -0.370 40.443 40.800 0.022 0.000 0.961 156 D HN 0.514 nan 8.370 nan 0.000 0.470 157 M N 0.286 119.907 119.600 0.035 0.000 2.296 157 M HA -0.028 4.455 4.480 0.006 0.000 0.265 157 M C 1.978 178.295 176.300 0.028 0.000 1.064 157 M CA 0.953 56.270 55.300 0.028 0.000 1.109 157 M CB -0.051 32.565 32.600 0.026 0.000 1.396 157 M HN -0.064 nan 8.290 nan 0.000 0.430 158 A N 0.055 122.895 122.820 0.034 0.000 2.238 158 A HA 0.113 4.437 4.320 0.006 0.000 0.210 158 A C 0.780 178.371 177.584 0.012 0.000 1.179 158 A CA -0.027 52.025 52.037 0.024 0.000 0.827 158 A CB -0.053 18.966 19.000 0.031 0.000 0.856 158 A HN 0.274 nan 8.150 nan 0.000 0.488 159 K N 1.558 121.974 120.400 0.027 0.000 2.382 159 K HA 0.254 4.577 4.320 0.006 0.000 0.275 159 K C -2.314 174.264 176.600 -0.036 0.000 1.009 159 K CA -1.104 55.195 56.287 0.020 0.000 0.970 159 K CB 0.452 33.010 32.500 0.096 0.000 0.934 159 K HN 0.292 nan 8.250 nan 0.000 0.479 160 P HA 0.044 nan 4.420 nan 0.000 0.283 160 P C -0.707 176.523 177.300 -0.116 0.000 1.271 160 P CA -0.459 62.517 63.100 -0.207 0.000 0.841 160 P CB 0.695 32.010 31.700 -0.642 0.000 1.122 161 N N -0.488 118.176 118.700 -0.061 0.000 2.699 161 N HA -0.147 4.596 4.740 0.006 0.000 0.256 161 N C -0.053 175.433 175.510 -0.040 0.000 0.993 161 N CA 1.052 54.077 53.050 -0.041 0.000 0.759 161 N CB -1.113 37.350 38.487 -0.040 0.000 0.906 161 N HN 0.758 nan 8.380 nan 0.000 0.541 162 G N 0.099 108.880 108.800 -0.031 0.000 3.175 162 G HA2 0.804 4.768 3.960 0.006 0.000 0.255 162 G HA3 0.804 4.768 3.960 0.006 0.000 0.255 162 G C -0.763 174.122 174.900 -0.026 0.000 1.352 162 G CA -0.506 44.582 45.100 -0.020 0.000 1.037 162 G HN 0.377 nan 8.290 nan 0.000 0.556 163 I N -0.887 119.681 120.570 -0.005 0.000 2.743 163 I HA 0.694 4.867 4.170 0.006 0.000 0.292 163 I C -1.952 174.209 176.117 0.073 0.000 1.343 163 I CA -0.920 60.371 61.300 -0.015 0.000 1.038 163 I CB 2.284 40.201 38.000 -0.137 0.000 1.311 163 I HN 0.528 nan 8.210 nan 0.000 0.426 164 K N 5.964 126.413 120.400 0.082 0.000 2.565 164 K HA 0.595 4.919 4.320 0.006 0.000 0.251 164 K C -2.202 174.452 176.600 0.090 0.000 0.956 164 K CA -0.441 55.907 56.287 0.102 0.000 0.809 164 K CB 2.054 34.591 32.500 0.062 0.000 1.267 164 K HN 0.343 nan 8.250 nan 0.000 0.438 165 V N 5.659 125.620 119.914 0.079 0.000 2.481 165 V HA 0.529 4.652 4.120 0.006 0.000 0.286 165 V C -0.057 175.962 176.094 -0.124 0.000 1.042 165 V CA -0.630 61.657 62.300 -0.022 0.000 0.928 165 V CB 1.370 33.164 31.823 -0.047 0.000 0.986 165 V HN 0.708 nan 8.190 nan 0.000 0.462 166 I N 5.204 125.662 120.570 -0.187 0.000 2.437 166 I HA 0.292 4.465 4.170 0.006 0.000 0.279 166 I C -0.161 175.737 176.117 -0.366 0.000 1.028 166 I CA -0.565 60.625 61.300 -0.183 0.000 1.142 166 I CB 1.212 39.186 38.000 -0.043 0.000 1.266 166 I HN 0.726 nan 8.210 nan 0.000 0.461 167 D N 4.614 124.750 120.400 -0.440 0.000 2.377 167 D HA 0.032 4.675 4.640 0.006 0.000 0.245 167 D C 0.535 176.730 176.300 -0.174 0.000 1.196 167 D CA -0.379 53.334 54.000 -0.477 0.000 0.962 167 D CB 1.206 41.807 40.800 -0.331 0.000 1.127 167 D HN 0.385 nan 8.370 nan 0.000 0.471 168 D N 0.065 120.457 120.400 -0.014 0.000 2.172 168 D HA -0.196 4.447 4.640 0.006 0.000 0.196 168 D C 1.430 177.688 176.300 -0.070 0.000 0.999 168 D CA 1.603 55.587 54.000 -0.028 0.000 0.856 168 D CB 0.194 41.017 40.800 0.038 0.000 0.934 168 D HN 0.464 nan 8.370 nan 0.000 0.453 169 E N 0.790 120.957 120.200 -0.054 0.000 2.046 169 E HA -0.088 4.265 4.350 0.006 0.000 0.190 169 E C 1.978 178.534 176.600 -0.074 0.000 0.982 169 E CA 0.454 56.822 56.400 -0.054 0.000 0.800 169 E CB -0.176 29.502 29.700 -0.038 0.000 0.756 169 E HN 0.160 nan 8.360 nan 0.000 0.449 170 E N 0.411 120.556 120.200 -0.092 0.000 2.204 170 E HA -0.132 4.222 4.350 0.006 0.000 0.195 170 E C 1.931 178.468 176.600 -0.104 0.000 0.990 170 E CA 0.548 56.895 56.400 -0.088 0.000 0.821 170 E CB 0.137 29.777 29.700 -0.101 0.000 0.750 170 E HN 0.103 nan 8.360 nan 0.000 0.477 171 V N 1.410 121.220 119.914 -0.174 0.000 2.323 171 V HA -0.215 3.909 4.120 0.006 0.000 0.244 171 V C 2.319 178.293 176.094 -0.201 0.000 1.041 171 V CA 1.381 63.499 62.300 -0.302 0.000 1.025 171 V CB -0.275 31.248 31.823 -0.500 0.000 0.656 171 V HN 0.125 nan 8.190 nan 0.000 0.451 172 K N 0.292 120.609 120.400 -0.139 0.000 2.063 172 K HA -0.208 4.115 4.320 0.006 0.000 0.208 172 K C 2.168 178.741 176.600 -0.045 0.000 1.048 172 K CA 1.506 57.744 56.287 -0.081 0.000 0.928 172 K CB -0.556 31.908 32.500 -0.059 0.000 0.713 172 K HN 0.362 nan 8.250 nan 0.000 0.442 173 R N 0.950 121.425 120.500 -0.041 0.000 2.115 173 R HA 0.017 4.360 4.340 0.006 0.000 0.226 173 R C 2.288 178.589 176.300 0.002 0.000 1.100 173 R CA 0.602 56.691 56.100 -0.019 0.000 0.980 173 R CB -0.054 30.233 30.300 -0.021 0.000 0.875 173 R HN 0.120 nan 8.270 nan 0.000 0.445 174 L N 0.323 121.554 121.223 0.013 0.000 2.156 174 L HA -0.079 4.264 4.340 0.006 0.000 0.208 174 L C 2.211 179.136 176.870 0.092 0.000 1.095 174 L CA 0.760 55.642 54.840 0.071 0.000 0.770 174 L CB -0.174 41.976 42.059 0.151 0.000 0.914 174 L HN 0.216 nan 8.230 nan 0.000 0.439 175 I N -0.549 120.066 120.570 0.075 0.000 2.493 175 I HA -0.245 3.929 4.170 0.006 0.000 0.254 175 I C 2.621 178.760 176.117 0.038 0.000 1.160 175 I CA 1.145 62.491 61.300 0.076 0.000 1.445 175 I CB -0.231 37.798 38.000 0.048 0.000 1.086 175 I HN 0.241 nan 8.210 nan 0.000 0.433 176 R N -0.030 120.484 120.500 0.022 0.000 2.075 176 R HA 0.006 4.349 4.340 0.006 0.000 0.220 176 R C 1.790 178.097 176.300 0.012 0.000 1.118 176 R CA 0.498 56.605 56.100 0.012 0.000 0.986 176 R CB -0.014 30.288 30.300 0.004 0.000 0.884 176 R HN 0.350 nan 8.270 nan 0.000 0.439 177 E N 0.939 121.147 120.200 0.014 0.000 4.337 177 E HA 0.013 4.367 4.350 0.006 0.000 0.516 177 E C -0.361 176.248 176.600 0.014 0.000 0.822 177 E CA -0.505 55.902 56.400 0.011 0.000 3.237 177 E CB 0.283 29.989 29.700 0.010 0.000 2.124 177 E HN -0.107 nan 8.360 nan 0.000 0.580 178 L N 1.994 123.225 121.223 0.012 0.000 2.931 178 L HA -0.209 4.134 4.340 0.006 0.000 0.514 178 L C -0.875 175.994 176.870 -0.003 0.000 1.002 178 L CA 0.756 55.601 54.840 0.007 0.000 1.270 178 L CB -0.654 41.416 42.059 0.018 0.000 1.204 178 L HN 0.603 nan 8.230 nan 0.000 0.600 179 D N 4.241 124.636 120.400 -0.008 0.000 2.450 179 D HA 0.020 4.664 4.640 0.006 0.000 0.247 179 D C 1.344 177.633 176.300 -0.019 0.000 1.162 179 D CA 0.371 54.365 54.000 -0.011 0.000 0.879 179 D CB 0.604 41.397 40.800 -0.011 0.000 1.163 179 D HN 0.521 nan 8.370 nan 0.000 0.472 180 I N 4.227 124.786 120.570 -0.019 0.000 2.502 180 I HA -0.238 3.935 4.170 0.006 0.000 0.258 180 I C 1.951 178.052 176.117 -0.027 0.000 1.172 180 I CA 1.564 62.849 61.300 -0.025 0.000 1.430 180 I CB -0.118 37.871 38.000 -0.018 0.000 1.086 180 I HN 0.562 nan 8.210 nan 0.000 0.440 181 A N -0.851 121.955 122.820 -0.022 0.000 2.168 181 A HA -0.128 4.196 4.320 0.006 0.000 0.215 181 A C 1.740 179.307 177.584 -0.028 0.000 1.152 181 A CA 1.451 53.475 52.037 -0.022 0.000 0.716 181 A CB -0.527 18.462 19.000 -0.018 0.000 0.794 181 A HN 0.451 nan 8.150 nan 0.000 0.465 182 D N -0.303 120.076 120.400 -0.035 0.000 2.328 182 D HA 0.134 4.778 4.640 0.006 0.000 0.221 182 D C -0.140 176.118 176.300 -0.071 0.000 1.072 182 D CA 0.257 54.230 54.000 -0.045 0.000 0.850 182 D CB 0.384 41.161 40.800 -0.038 0.000 0.922 182 D HN 0.147 nan 8.370 nan 0.000 0.516 183 V N 2.579 122.449 119.914 -0.072 0.000 2.461 183 V HA 0.148 4.272 4.120 0.006 0.000 0.275 183 V C -2.074 173.987 176.094 -0.055 0.000 1.047 183 V CA -1.631 60.608 62.300 -0.101 0.000 0.955 183 V CB 1.282 33.045 31.823 -0.100 0.000 0.988 183 V HN -0.137 nan 8.190 nan 0.000 0.471 184 P HA 0.169 nan 4.420 nan 0.000 0.260 184 P C 0.879 178.169 177.300 -0.016 0.000 1.185 184 P CA 1.456 64.522 63.100 -0.056 0.000 0.763 184 P CB 0.314 31.956 31.700 -0.096 0.000 0.776 185 G N 3.134 111.900 108.800 -0.057 0.000 2.179 185 G HA2 -0.162 3.802 3.960 0.006 0.000 0.220 185 G HA3 -0.162 3.802 3.960 0.006 0.000 0.220 185 G C -0.081 174.790 174.900 -0.048 0.000 0.990 185 G CA -0.606 44.434 45.100 -0.101 0.000 0.646 185 G HN 0.447 nan 8.290 nan 0.000 0.517 186 I N 2.377 122.938 120.570 -0.016 0.000 2.371 186 I HA 0.570 4.744 4.170 0.006 0.000 0.282 186 I C 1.125 177.229 176.117 -0.021 0.000 1.031 186 I CA -0.580 60.715 61.300 -0.008 0.000 1.180 186 I CB 0.263 38.267 38.000 0.006 0.000 1.336 186 I HN 0.147 nan 8.210 nan 0.000 0.467 187 G N 4.507 113.292 108.800 -0.024 0.000 2.583 187 G HA2 0.205 4.169 3.960 0.006 0.000 0.280 187 G HA3 0.205 4.169 3.960 0.006 0.000 0.280 187 G C 0.794 175.682 174.900 -0.021 0.000 1.376 187 G CA -0.324 44.761 45.100 -0.025 0.000 1.043 187 G HN 0.481 nan 8.290 nan 0.000 0.538 188 N N -0.417 118.271 118.700 -0.020 0.000 2.084 188 N HA -0.141 4.602 4.740 0.006 0.000 0.190 188 N C 2.351 177.851 175.510 -0.017 0.000 1.030 188 N CA 1.524 54.564 53.050 -0.017 0.000 0.849 188 N CB -0.322 38.155 38.487 -0.016 0.000 1.012 188 N HN 0.598 nan 8.380 nan 0.000 0.423 189 I N -0.368 120.191 120.570 -0.018 0.000 2.252 189 I HA -0.145 4.029 4.170 0.006 0.000 0.245 189 I C 1.735 177.841 176.117 -0.018 0.000 1.102 189 I CA 1.356 62.645 61.300 -0.018 0.000 1.385 189 I CB -0.605 37.384 38.000 -0.019 0.000 1.064 189 I HN -0.125 nan 8.210 nan 0.000 0.414 190 T N 1.465 116.007 114.554 -0.019 0.000 2.746 190 T HA -0.030 4.323 4.350 0.006 0.000 0.267 190 T C 2.094 176.785 174.700 -0.014 0.000 1.039 190 T CA 1.545 63.635 62.100 -0.017 0.000 1.142 190 T CB -0.452 68.406 68.868 -0.015 0.000 0.866 190 T HN 0.599 nan 8.240 nan 0.000 0.444 191 A N 1.492 124.304 122.820 -0.014 0.000 1.972 191 A HA -0.114 4.210 4.320 0.006 0.000 0.219 191 A C 2.323 179.899 177.584 -0.013 0.000 1.169 191 A CA 1.206 53.236 52.037 -0.013 0.000 0.635 191 A CB -0.307 18.684 19.000 -0.014 0.000 0.810 191 A HN 0.280 nan 8.150 nan 0.000 0.446 192 E N 0.195 120.386 120.200 -0.014 0.000 2.107 192 E HA -0.097 4.256 4.350 0.006 0.000 0.191 192 E C 1.892 178.483 176.600 -0.014 0.000 0.982 192 E CA 1.012 57.404 56.400 -0.013 0.000 0.809 192 E CB -0.262 29.430 29.700 -0.013 0.000 0.756 192 E HN 0.661 nan 8.360 nan 0.000 0.459 193 K N 0.410 120.800 120.400 -0.016 0.000 2.209 193 K HA -0.027 4.297 4.320 0.006 0.000 0.204 193 K C 2.201 178.790 176.600 -0.019 0.000 1.048 193 K CA 0.642 56.917 56.287 -0.019 0.000 0.940 193 K CB -0.021 32.465 32.500 -0.022 0.000 0.729 193 K HN 0.094 nan 8.250 nan 0.000 0.451 194 L N 0.272 121.485 121.223 -0.017 0.000 2.240 194 L HA -0.080 4.264 4.340 0.006 0.000 0.211 194 L C 2.148 179.010 176.870 -0.013 0.000 1.106 194 L CA 0.716 55.547 54.840 -0.015 0.000 0.793 194 L CB -0.112 41.939 42.059 -0.012 0.000 0.927 194 L HN -0.021 nan 8.230 nan 0.000 0.446 195 K N 0.429 120.821 120.400 -0.012 0.000 2.097 195 K HA -0.130 4.193 4.320 0.006 0.000 0.205 195 K C 1.896 178.490 176.600 -0.010 0.000 1.050 195 K CA 0.992 57.273 56.287 -0.010 0.000 0.938 195 K CB 0.058 32.552 32.500 -0.010 0.000 0.718 195 K HN -0.134 nan 8.250 nan 0.000 0.442 196 K N 0.186 120.579 120.400 -0.012 0.000 2.442 196 K HA 0.017 4.341 4.320 0.006 0.000 0.198 196 K C 0.907 177.500 176.600 -0.012 0.000 1.044 196 K CA 0.843 57.123 56.287 -0.012 0.000 0.948 196 K CB 0.071 32.563 32.500 -0.013 0.000 0.762 196 K HN 0.155 nan 8.250 nan 0.000 0.472 197 L N -1.405 119.810 121.223 -0.013 0.000 2.728 197 L HA 0.242 4.586 4.340 0.006 0.000 0.238 197 L C 0.736 177.601 176.870 -0.008 0.000 1.143 197 L CA 0.094 54.926 54.840 -0.012 0.000 0.937 197 L CB 0.252 42.301 42.059 -0.017 0.000 1.225 197 L HN 0.267 nan 8.230 nan 0.000 0.507 198 G N 1.530 110.326 108.800 -0.007 0.000 2.221 198 G HA2 -0.283 3.681 3.960 0.006 0.000 0.265 198 G HA3 -0.283 3.681 3.960 0.006 0.000 0.265 198 G C 0.087 174.984 174.900 -0.004 0.000 1.041 198 G CA -0.022 45.075 45.100 -0.005 0.000 0.807 198 G HN 0.330 nan 8.290 nan 0.000 0.502 199 I N 0.563 121.129 120.570 -0.006 0.000 2.307 199 I HA 0.283 4.456 4.170 0.006 0.000 0.289 199 I C 0.547 176.660 176.117 -0.006 0.000 1.021 199 I CA -0.789 60.508 61.300 -0.005 0.000 1.224 199 I CB 1.084 39.080 38.000 -0.006 0.000 1.376 199 I HN 0.051 nan 8.210 nan 0.000 0.470 200 N N 4.632 123.330 118.700 -0.005 0.000 2.317 200 N HA 0.148 4.892 4.740 0.006 0.000 0.199 200 N C 0.018 175.525 175.510 -0.006 0.000 1.145 200 N CA 0.124 53.171 53.050 -0.006 0.000 0.882 200 N CB 0.963 39.448 38.487 -0.004 0.000 1.113 200 N HN 0.441 nan 8.380 nan 0.000 0.486 201 K N 0.523 120.921 120.400 -0.003 0.000 2.400 201 K HA 0.394 4.718 4.320 0.006 0.000 0.246 201 K C 1.167 177.766 176.600 -0.001 0.000 0.995 201 K CA -0.658 55.628 56.287 -0.001 0.000 0.840 201 K CB 1.594 34.096 32.500 0.004 0.000 1.293 201 K HN -0.175 nan 8.250 nan 0.000 0.445 202 L N 0.880 122.103 121.223 -0.000 0.000 2.083 202 L HA -0.172 4.172 4.340 0.006 0.000 0.209 202 L C 2.289 179.165 176.870 0.009 0.000 1.083 202 L CA 0.997 55.835 54.840 -0.002 0.000 0.752 202 L CB -0.228 41.835 42.059 0.007 0.000 0.899 202 L HN 0.442 nan 8.230 nan 0.000 0.433 203 V N 0.154 120.077 119.914 0.015 0.000 2.332 203 V HA -0.316 3.808 4.120 0.006 0.000 0.248 203 V C 1.883 177.985 176.094 0.013 0.000 1.055 203 V CA 2.288 64.597 62.300 0.015 0.000 1.038 203 V CB -0.356 31.474 31.823 0.012 0.000 0.651 203 V HN 0.486 nan 8.190 nan 0.000 0.450 204 D N -0.270 120.135 120.400 0.010 0.000 2.271 204 D HA -0.141 4.503 4.640 0.006 0.000 0.207 204 D C 2.134 178.442 176.300 0.013 0.000 0.983 204 D CA 1.747 55.753 54.000 0.009 0.000 0.878 204 D CB -0.407 40.395 40.800 0.004 0.000 0.920 204 D HN 0.507 nan 8.370 nan 0.000 0.479 205 T N 0.471 115.035 114.554 0.015 0.000 2.962 205 T HA -0.006 4.347 4.350 0.006 0.000 0.270 205 T C 2.064 176.789 174.700 0.042 0.000 1.088 205 T CA 0.364 62.478 62.100 0.024 0.000 1.127 205 T CB 0.015 68.896 68.868 0.022 0.000 0.883 205 T HN 0.204 nan 8.240 nan 0.000 0.493 206 L N 0.440 121.684 121.223 0.036 0.000 2.240 206 L HA 0.047 4.390 4.340 0.006 0.000 0.211 206 L C 2.634 179.528 176.870 0.040 0.000 1.106 206 L CA 0.633 55.498 54.840 0.042 0.000 0.793 206 L CB -0.394 41.683 42.059 0.030 0.000 0.927 206 L HN 0.167 nan 8.230 nan 0.000 0.446 207 S N -0.404 115.314 115.700 0.030 0.000 2.436 207 S HA 0.109 4.583 4.470 0.006 0.000 0.228 207 S C 1.036 175.653 174.600 0.028 0.000 1.014 207 S CA 0.294 58.510 58.200 0.025 0.000 0.950 207 S CB 0.085 63.294 63.200 0.016 0.000 0.784 207 S HN 0.058 nan 8.310 nan 0.000 0.504 208 I N 2.413 123.001 120.570 0.030 0.000 2.638 208 I HA 0.167 4.341 4.170 0.006 0.000 0.286 208 I C 0.761 176.907 176.117 0.050 0.000 1.088 208 I CA -0.525 60.791 61.300 0.027 0.000 1.397 208 I CB 0.223 38.229 38.000 0.010 0.000 1.414 208 I HN 0.253 nan 8.210 nan 0.000 0.566 209 E N 3.401 123.627 120.200 0.044 0.000 2.384 209 E HA -0.083 4.271 4.350 0.006 0.000 0.266 209 E C 0.566 177.225 176.600 0.099 0.000 1.012 209 E CA -0.213 56.232 56.400 0.075 0.000 0.901 209 E CB 0.513 30.245 29.700 0.053 0.000 0.967 209 E HN 0.429 nan 8.360 nan 0.000 0.435 210 F N 4.767 124.721 119.950 0.006 0.000 2.115 210 F HA -0.261 4.269 4.527 0.006 0.000 0.300 210 F C 1.433 177.238 175.800 0.009 0.000 1.092 210 F CA 2.112 60.118 58.000 0.009 0.000 1.245 210 F CB 0.148 39.154 39.000 0.009 0.000 0.995 210 F HN 0.629 nan 8.300 nan 0.000 0.481 211 D N -0.218 120.210 120.400 0.048 0.000 2.350 211 D HA -0.159 4.485 4.640 0.006 0.000 0.216 211 D C 1.989 178.229 176.300 -0.100 0.000 0.968 211 D CA 0.767 54.739 54.000 -0.047 0.000 0.894 211 D CB -0.210 40.624 40.800 0.057 0.000 0.909 211 D HN 0.402 nan 8.370 nan 0.000 0.520 212 K N 0.464 120.815 120.400 -0.082 0.000 2.314 212 K HA 0.068 4.392 4.320 0.006 0.000 0.198 212 K C 2.042 178.575 176.600 -0.111 0.000 1.045 212 K CA 0.016 56.261 56.287 -0.071 0.000 0.988 212 K CB 0.341 32.821 32.500 -0.033 0.000 0.783 212 K HN 0.059 nan 8.250 nan 0.000 0.484 213 L N 0.616 121.729 121.223 -0.183 0.000 2.168 213 L HA -0.030 4.314 4.340 0.006 0.000 0.203 213 L C 2.435 179.142 176.870 -0.272 0.000 1.078 213 L CA 0.822 55.539 54.840 -0.206 0.000 0.780 213 L CB -0.144 41.779 42.059 -0.227 0.000 0.939 213 L HN 0.145 nan 8.230 nan 0.000 0.451 214 K N -0.039 120.099 120.400 -0.437 0.000 2.057 214 K HA -0.141 4.183 4.320 0.006 0.000 0.207 214 K C 1.875 178.364 176.600 -0.186 0.000 1.049 214 K CA 1.484 57.539 56.287 -0.385 0.000 0.931 214 K CB -0.230 31.970 32.500 -0.500 0.000 0.714 214 K HN 0.315 nan 8.250 nan 0.000 0.440 215 G N 0.978 109.690 108.800 -0.146 0.000 2.408 215 G HA2 -0.250 3.714 3.960 0.006 0.000 0.217 215 G HA3 -0.250 3.714 3.960 0.006 0.000 0.217 215 G C 1.382 176.240 174.900 -0.071 0.000 1.150 215 G CA 0.922 45.971 45.100 -0.084 0.000 0.776 215 G HN 0.342 nan 8.290 nan 0.000 0.542 216 M N 0.795 120.347 119.600 -0.080 0.000 2.248 216 M HA 0.247 4.731 4.480 0.006 0.000 0.265 216 M C 1.877 178.143 176.300 -0.057 0.000 1.079 216 M CA 1.307 56.571 55.300 -0.060 0.000 1.150 216 M CB -0.020 32.547 32.600 -0.056 0.000 1.366 216 M HN 0.294 nan 8.290 nan 0.000 0.433 217 I N -2.308 118.220 120.570 -0.072 0.000 3.833 217 I HA 0.589 4.762 4.170 0.006 0.000 0.328 217 I C 0.434 176.516 176.117 -0.057 0.000 1.554 217 I CA -0.286 60.981 61.300 -0.055 0.000 1.116 217 I CB -0.499 37.476 38.000 -0.043 0.000 1.182 217 I HN 0.368 nan 8.210 nan 0.000 0.459 218 G N 2.122 110.880 108.800 -0.069 0.000 2.785 218 G HA2 -0.273 3.690 3.960 0.006 0.000 0.685 218 G HA3 -0.273 3.690 3.960 0.006 0.000 0.685 218 G C 0.227 175.086 174.900 -0.069 0.000 1.480 218 G CA 0.315 45.381 45.100 -0.057 0.000 0.915 218 G HN 0.633 nan 8.290 nan 0.000 0.576 219 E N 0.531 120.708 120.200 -0.038 0.000 2.150 219 E HA 0.033 4.386 4.350 0.006 0.000 0.193 219 E C 2.728 179.373 176.600 0.076 0.000 0.985 219 E CA 1.712 58.116 56.400 0.007 0.000 0.814 219 E CB -0.225 29.520 29.700 0.076 0.000 0.752 219 E HN 1.024 nan 8.360 nan 0.000 0.466 220 A N 1.881 124.732 122.820 0.052 0.000 1.835 220 A HA -0.191 4.132 4.320 0.006 0.000 0.215 220 A C 2.109 179.759 177.584 0.111 0.000 1.199 220 A CA 1.571 53.649 52.037 0.069 0.000 0.615 220 A CB -0.424 18.584 19.000 0.013 0.000 0.838 220 A HN 0.074 nan 8.150 nan 0.000 0.444 221 K N -0.049 120.392 120.400 0.069 0.000 2.152 221 K HA -0.102 4.221 4.320 0.006 0.000 0.206 221 K C 2.236 178.934 176.600 0.164 0.000 1.048 221 K CA 1.223 57.587 56.287 0.128 0.000 0.933 221 K CB -0.711 31.821 32.500 0.053 0.000 0.721 221 K HN 0.485 nan 8.250 nan 0.000 0.447 222 A N 2.073 124.940 122.820 0.080 0.000 1.828 222 A HA -0.213 4.111 4.320 0.006 0.000 0.215 222 A C 2.147 179.871 177.584 0.233 0.000 1.203 222 A CA 1.823 53.892 52.037 0.054 0.000 0.614 222 A CB -0.487 18.387 19.000 -0.211 0.000 0.844 222 A HN 0.251 nan 8.150 nan 0.000 0.445 223 K N -1.620 118.975 120.400 0.324 0.000 2.020 223 K HA -0.233 4.091 4.320 0.006 0.000 0.212 223 K C 2.020 178.767 176.600 0.245 0.000 1.050 223 K CA 1.977 58.446 56.287 0.304 0.000 0.929 223 K CB -0.570 32.080 32.500 0.250 0.000 0.714 223 K HN 0.589 nan 8.250 nan 0.000 0.443 224 Y N 1.976 122.352 120.300 0.128 0.000 2.014 224 Y HA -0.277 4.276 4.550 0.006 0.000 0.272 224 Y C 1.878 177.840 175.900 0.103 0.000 1.164 224 Y CA 1.644 59.822 58.100 0.130 0.000 1.114 224 Y CB -0.559 37.949 38.460 0.081 0.000 0.961 224 Y HN -0.044 nan 8.280 nan 0.000 0.489 225 L N -0.389 120.799 121.223 -0.059 0.000 2.131 225 L HA -0.253 4.090 4.340 0.006 0.000 0.210 225 L C 2.426 179.258 176.870 -0.064 0.000 1.092 225 L CA 0.837 55.577 54.840 -0.167 0.000 0.759 225 L CB -0.621 41.427 42.059 -0.018 0.000 0.903 225 L HN 0.365 nan 8.230 nan 0.000 0.435 226 I N 0.154 120.752 120.570 0.046 0.000 2.113 226 I HA -0.259 3.915 4.170 0.006 0.000 0.238 226 I C 2.848 178.995 176.117 0.049 0.000 1.070 226 I CA 2.014 63.360 61.300 0.077 0.000 1.332 226 I CB -1.210 36.886 38.000 0.159 0.000 1.044 226 I HN 0.343 nan 8.210 nan 0.000 0.402 227 S N 0.975 116.713 115.700 0.064 0.000 2.419 227 S HA -0.152 4.322 4.470 0.006 0.000 0.235 227 S C 2.127 176.780 174.600 0.089 0.000 1.019 227 S CA 0.939 59.186 58.200 0.077 0.000 0.982 227 S CB -0.949 62.315 63.200 0.106 0.000 0.789 227 S HN 0.393 nan 8.310 nan 0.000 0.490 228 L N 1.275 122.507 121.223 0.015 0.000 1.994 228 L HA -0.101 4.243 4.340 0.006 0.000 0.208 228 L C 3.211 180.133 176.870 0.087 0.000 1.071 228 L CA 1.447 56.291 54.840 0.007 0.000 0.745 228 L CB -0.915 40.978 42.059 -0.277 0.000 0.892 228 L HN 0.484 nan 8.230 nan 0.000 0.431 229 A N -0.406 122.434 122.820 0.033 0.000 1.933 229 A HA -0.176 4.148 4.320 0.006 0.000 0.218 229 A C 2.132 179.741 177.584 0.041 0.000 1.175 229 A CA 1.268 53.331 52.037 0.045 0.000 0.628 229 A CB -0.402 18.613 19.000 0.025 0.000 0.814 229 A HN 0.323 nan 8.150 nan 0.000 0.444 230 R N -0.450 120.074 120.500 0.041 0.000 2.319 230 R HA -0.006 4.338 4.340 0.006 0.000 0.204 230 R C -0.279 176.039 176.300 0.030 0.000 0.954 230 R CA 0.559 56.677 56.100 0.030 0.000 1.066 230 R CB -0.442 29.875 30.300 0.028 0.000 0.991 230 R HN 0.482 nan 8.270 nan 0.000 0.486 231 D N 1.811 122.239 120.400 0.046 0.000 2.697 231 D HA -0.175 4.469 4.640 0.006 0.000 0.235 231 D C -0.201 176.131 176.300 0.052 0.000 1.167 231 D CA 0.948 54.968 54.000 0.033 0.000 0.656 231 D CB -0.798 39.983 40.800 -0.032 0.000 1.025 231 D HN 0.452 nan 8.370 nan 0.000 0.419 232 E N -0.791 119.462 120.200 0.089 0.000 2.676 232 E HA 0.017 4.371 4.350 0.006 0.000 0.225 232 E C -0.034 176.618 176.600 0.088 0.000 0.944 232 E CA -0.491 55.948 56.400 0.065 0.000 1.156 232 E CB 0.533 30.254 29.700 0.035 0.000 1.117 232 E HN 0.413 nan 8.360 nan 0.000 0.523 233 Y N 2.011 122.336 120.300 0.041 0.000 2.605 233 Y HA 0.145 4.698 4.550 0.006 0.000 0.336 233 Y C -0.603 175.333 175.900 0.059 0.000 1.111 233 Y CA 0.223 58.352 58.100 0.049 0.000 1.422 233 Y CB 0.210 38.703 38.460 0.055 0.000 1.193 233 Y HN -0.159 nan 8.280 nan 0.000 0.526 234 N N 4.857 123.284 118.700 -0.455 0.000 2.653 234 N HA 0.174 4.918 4.740 0.006 0.000 0.261 234 N C -2.011 173.250 175.510 -0.414 0.000 1.216 234 N CA -0.455 52.422 53.050 -0.290 0.000 0.784 234 N CB 0.591 39.015 38.487 -0.106 0.000 1.327 234 N HN 0.504 nan 8.380 nan 0.000 0.539 235 E N 2.435 122.342 120.200 -0.488 0.000 2.158 235 E HA 0.422 4.776 4.350 0.006 0.000 0.271 235 E C -2.223 174.306 176.600 -0.119 0.000 0.911 235 E CA -1.815 54.401 56.400 -0.307 0.000 0.767 235 E CB 1.559 31.073 29.700 -0.310 0.000 1.120 235 E HN 0.429 nan 8.360 nan 0.000 0.405 236 P HA 0.132 nan 4.420 nan 0.000 0.269 236 P C -0.060 177.222 177.300 -0.029 0.000 1.215 236 P CA -0.316 62.762 63.100 -0.038 0.000 0.780 236 P CB 0.901 32.582 31.700 -0.031 0.000 0.898 237 I N 2.865 123.436 120.570 0.001 0.000 2.337 237 I HA 0.262 4.435 4.170 0.006 0.000 0.291 237 I C 1.184 177.313 176.117 0.019 0.000 1.046 237 I CA 0.061 61.369 61.300 0.014 0.000 1.324 237 I CB -0.279 37.763 38.000 0.070 0.000 1.409 237 I HN 0.371 nan 8.210 nan 0.000 0.494 238 R N 2.820 123.327 120.500 0.011 0.000 2.795 238 R HA 0.435 4.779 4.340 0.006 0.000 0.275 238 R C -0.210 176.110 176.300 0.034 0.000 0.981 238 R CA -0.751 55.361 56.100 0.019 0.000 0.917 238 R CB 2.230 32.533 30.300 0.006 0.000 1.202 238 R HN 0.695 nan 8.270 nan 0.000 0.469 239 T N -0.008 114.568 114.554 0.037 0.000 2.870 239 T HA 0.257 4.611 4.350 0.006 0.000 0.300 239 T C 0.235 174.959 174.700 0.040 0.000 0.989 239 T CA -0.547 61.579 62.100 0.044 0.000 1.139 239 T CB 0.568 69.460 68.868 0.039 0.000 0.920 239 T HN 0.352 nan 8.240 nan 0.000 0.537 240 R N 2.030 122.558 120.500 0.047 0.000 2.459 240 R HA 0.597 4.940 4.340 0.006 0.000 0.281 240 R C -0.733 175.596 176.300 0.049 0.000 1.050 240 R CA -0.867 55.260 56.100 0.045 0.000 1.055 240 R CB 1.267 31.598 30.300 0.051 0.000 1.045 240 R HN 0.526 nan 8.270 nan 0.000 0.495 241 V N 3.352 123.298 119.914 0.054 0.000 2.531 241 V HA 0.288 4.412 4.120 0.006 0.000 0.301 241 V C 0.131 176.285 176.094 0.099 0.000 1.034 241 V CA -1.151 61.190 62.300 0.068 0.000 0.865 241 V CB 1.646 33.510 31.823 0.069 0.000 0.995 241 V HN 0.627 nan 8.190 nan 0.000 0.424 242 R N 3.729 124.300 120.500 0.118 0.000 2.538 242 R HA 0.135 4.479 4.340 0.006 0.000 0.282 242 R C 0.734 177.231 176.300 0.329 0.000 1.009 242 R CA 0.086 56.297 56.100 0.185 0.000 1.063 242 R CB 0.495 30.885 30.300 0.150 0.000 0.945 242 R HN 0.613 nan 8.270 nan 0.000 0.414 243 K N 0.347 120.884 120.400 0.228 0.000 2.348 243 K HA 0.068 4.392 4.320 0.006 0.000 0.194 243 K C 0.562 177.143 176.600 -0.031 0.000 1.052 243 K CA 0.453 56.788 56.287 0.081 0.000 1.004 243 K CB 0.501 32.999 32.500 -0.002 0.000 0.873 243 K HN 0.661 nan 8.250 nan 0.000 0.523 244 S N 0.004 115.828 115.700 0.208 0.000 2.550 244 S HA 0.690 5.163 4.470 0.006 0.000 0.270 244 S C -0.813 174.004 174.600 0.361 0.000 1.145 244 S CA -0.960 57.382 58.200 0.237 0.000 0.852 244 S CB 1.703 64.936 63.200 0.055 0.000 1.119 244 S HN 0.042 nan 8.310 nan 0.000 0.465 245 I N 1.057 121.865 120.570 0.397 0.000 2.571 245 I HA 0.736 4.910 4.170 0.006 0.000 0.289 245 I C 0.314 176.572 176.117 0.236 0.000 1.115 245 I CA -0.373 61.090 61.300 0.272 0.000 1.045 245 I CB 2.190 40.326 38.000 0.227 0.000 1.238 245 I HN 1.055 nan 8.210 nan 0.000 0.424 246 G N 3.925 112.816 108.800 0.152 0.000 2.827 246 G HA2 0.852 4.815 3.960 0.006 0.000 0.296 246 G HA3 0.852 4.815 3.960 0.006 0.000 0.296 246 G C -1.861 173.100 174.900 0.102 0.000 1.362 246 G CA -0.730 44.431 45.100 0.103 0.000 0.809 246 G HN 0.507 nan 8.290 nan 0.000 0.522 247 R N -1.081 119.466 120.500 0.078 0.000 2.536 247 R HA 0.602 4.945 4.340 0.006 0.000 0.269 247 R C -1.911 174.431 176.300 0.069 0.000 1.113 247 R CA -0.442 55.712 56.100 0.090 0.000 0.948 247 R CB 1.212 31.585 30.300 0.121 0.000 1.237 247 R HN 0.537 nan 8.270 nan 0.000 0.441 248 I N 4.032 124.643 120.570 0.068 0.000 2.730 248 I HA 0.682 4.856 4.170 0.006 0.000 0.298 248 I C -0.576 175.579 176.117 0.064 0.000 1.089 248 I CA -1.085 60.247 61.300 0.053 0.000 1.041 248 I CB 2.181 40.201 38.000 0.034 0.000 1.235 248 I HN 0.417 nan 8.210 nan 0.000 0.423 249 V N -0.187 119.761 119.914 0.057 0.000 3.007 249 V HA 0.735 4.859 4.120 0.006 0.000 0.311 249 V C -0.380 175.712 176.094 -0.004 0.000 1.120 249 V CA -0.522 61.816 62.300 0.064 0.000 0.980 249 V CB 1.777 33.681 31.823 0.135 0.000 1.033 249 V HN 0.734 nan 8.190 nan 0.000 0.429 250 T N 4.740 119.289 114.554 -0.009 0.000 2.806 250 T HA 0.563 4.917 4.350 0.006 0.000 0.290 250 T C 0.076 174.666 174.700 -0.183 0.000 0.966 250 T CA -0.204 61.852 62.100 -0.073 0.000 1.060 250 T CB 0.844 69.705 68.868 -0.011 0.000 0.927 250 T HN 0.705 nan 8.240 nan 0.000 0.485 251 M N 2.636 122.001 119.600 -0.391 0.000 2.247 251 M HA 0.282 4.765 4.480 0.006 0.000 0.326 251 M C 1.562 177.700 176.300 -0.270 0.000 1.134 251 M CA -0.828 54.027 55.300 -0.742 0.000 1.136 251 M CB 0.717 32.749 32.600 -0.947 0.000 1.454 251 M HN 0.403 nan 8.290 nan 0.000 0.467 252 K N 1.289 121.638 120.400 -0.085 0.000 2.152 252 K HA -0.100 4.224 4.320 0.006 0.000 0.206 252 K C 0.524 177.057 176.600 -0.111 0.000 1.048 252 K CA 1.327 57.586 56.287 -0.047 0.000 0.933 252 K CB -0.234 32.288 32.500 0.037 0.000 0.721 252 K HN 0.714 nan 8.250 nan 0.000 0.447 253 R N -0.069 120.373 120.500 -0.096 0.000 2.739 253 R HA 0.292 4.635 4.340 0.006 0.000 0.271 253 R C -0.928 175.325 176.300 -0.079 0.000 1.010 253 R CA -0.849 55.206 56.100 -0.075 0.000 0.897 253 R CB 0.736 31.011 30.300 -0.042 0.000 1.236 253 R HN -0.286 nan 8.270 nan 0.000 0.466 254 N N 0.518 119.189 118.700 -0.048 0.000 2.340 254 N HA 0.222 4.966 4.740 0.006 0.000 0.236 254 N C -0.649 174.837 175.510 -0.041 0.000 1.296 254 N CA 0.290 53.312 53.050 -0.047 0.000 0.896 254 N CB 1.061 39.537 38.487 -0.019 0.000 1.127 254 N HN 0.645 nan 8.380 nan 0.000 0.442 255 S N -0.594 115.082 115.700 -0.041 0.000 2.611 255 S HA 0.472 4.946 4.470 0.006 0.000 0.270 255 S C -1.003 173.583 174.600 -0.023 0.000 1.131 255 S CA -0.756 57.428 58.200 -0.027 0.000 0.826 255 S CB 0.794 63.979 63.200 -0.026 0.000 1.095 255 S HN 0.602 nan 8.310 nan 0.000 0.461 256 R N 0.988 121.481 120.500 -0.012 0.000 2.544 256 R HA 0.263 4.607 4.340 0.006 0.000 0.426 256 R C -0.386 175.912 176.300 -0.004 0.000 0.943 256 R CA -0.367 55.727 56.100 -0.009 0.000 1.162 256 R CB 0.422 30.719 30.300 -0.005 0.000 1.588 256 R HN 0.554 nan 8.270 nan 0.000 0.563 257 N N 1.846 120.546 118.700 -0.001 0.000 2.437 257 N HA 0.042 4.785 4.740 0.006 0.000 0.259 257 N C 0.855 176.367 175.510 0.003 0.000 0.983 257 N CA -0.079 52.974 53.050 0.004 0.000 0.937 257 N CB 1.566 40.058 38.487 0.008 0.000 1.122 257 N HN 0.031 nan 8.380 nan 0.000 0.499 258 L N 4.266 125.490 121.223 0.001 0.000 1.997 258 L HA -0.167 4.177 4.340 0.006 0.000 0.216 258 L C 1.900 178.762 176.870 -0.013 0.000 1.074 258 L CA 1.897 56.734 54.840 -0.005 0.000 0.763 258 L CB -0.232 41.829 42.059 0.004 0.000 0.890 258 L HN 0.588 nan 8.230 nan 0.000 0.434 259 E N -0.648 119.552 120.200 -0.001 0.000 2.268 259 E HA -0.236 4.117 4.350 0.006 0.000 0.195 259 E C 2.026 178.625 176.600 -0.001 0.000 0.995 259 E CA 1.068 57.466 56.400 -0.002 0.000 0.836 259 E CB -0.110 29.596 29.700 0.010 0.000 0.763 259 E HN 0.708 nan 8.360 nan 0.000 0.491 260 E N 0.345 120.556 120.200 0.017 0.000 2.170 260 E HA -0.027 4.326 4.350 0.006 0.000 0.191 260 E C 1.954 178.621 176.600 0.111 0.000 0.981 260 E CA 0.259 56.691 56.400 0.052 0.000 0.830 260 E CB 0.155 29.888 29.700 0.054 0.000 0.775 260 E HN 0.185 nan 8.360 nan 0.000 0.470 261 I N 0.654 121.264 120.570 0.067 0.000 2.584 261 I HA -0.133 4.041 4.170 0.006 0.000 0.255 261 I C 2.227 178.343 176.117 -0.002 0.000 1.145 261 I CA 0.427 61.781 61.300 0.091 0.000 1.462 261 I CB -0.102 37.901 38.000 0.006 0.000 1.102 261 I HN -0.002 nan 8.210 nan 0.000 0.433 262 K N 1.091 121.392 120.400 -0.165 0.000 2.059 262 K HA -0.193 4.130 4.320 0.006 0.000 0.212 262 K C -0.440 175.776 176.600 -0.640 0.000 1.050 262 K CA 1.831 57.799 56.287 -0.531 0.000 0.927 262 K CB -1.300 30.875 32.500 -0.542 0.000 0.714 262 K HN 0.261 nan 8.250 nan 0.000 0.447 263 P HA -0.166 nan 4.420 nan 0.000 0.216 263 P C 0.864 178.084 177.300 -0.133 0.000 1.150 263 P CA 1.332 64.329 63.100 -0.171 0.000 0.837 263 P CB -0.030 31.538 31.700 -0.220 0.000 0.786 264 Y N -1.175 119.084 120.300 -0.068 0.000 2.200 264 Y HA -0.100 4.454 4.550 0.006 0.000 0.290 264 Y C 2.446 178.341 175.900 -0.009 0.000 1.137 264 Y CA 0.907 58.996 58.100 -0.019 0.000 1.163 264 Y CB -1.190 37.252 38.460 -0.029 0.000 0.988 264 Y HN -0.146 nan 8.280 nan 0.000 0.518 265 L N -1.204 120.059 121.223 0.067 0.000 2.012 265 L HA -0.262 4.081 4.340 0.006 0.000 0.210 265 L C 2.018 179.004 176.870 0.193 0.000 1.073 265 L CA 1.449 56.311 54.840 0.036 0.000 0.748 265 L CB -0.362 41.625 42.059 -0.120 0.000 0.891 265 L HN 0.178 nan 8.230 nan 0.000 0.431 266 F N -0.135 119.920 119.950 0.176 0.000 2.186 266 F HA -0.166 4.364 4.527 0.006 0.000 0.299 266 F C 2.737 178.650 175.800 0.188 0.000 1.090 266 F CA 1.146 59.297 58.000 0.252 0.000 1.307 266 F CB -1.037 38.159 39.000 0.328 0.000 1.019 266 F HN 0.102 nan 8.300 nan 0.000 0.489 267 R N 0.573 121.257 120.500 0.307 0.000 2.073 267 R HA -0.111 4.233 4.340 0.006 0.000 0.234 267 R C 2.354 178.769 176.300 0.193 0.000 1.134 267 R CA 1.379 57.602 56.100 0.205 0.000 0.952 267 R CB -0.457 29.921 30.300 0.130 0.000 0.850 267 R HN 0.175 nan 8.270 nan 0.000 0.433 268 A N 0.867 123.800 122.820 0.187 0.000 1.933 268 A HA -0.139 4.185 4.320 0.006 0.000 0.218 268 A C 2.127 179.822 177.584 0.185 0.000 1.175 268 A CA 1.415 53.550 52.037 0.164 0.000 0.628 268 A CB -0.463 18.616 19.000 0.131 0.000 0.814 268 A HN 0.388 nan 8.150 nan 0.000 0.444 269 I N -1.069 119.614 120.570 0.189 0.000 2.286 269 I HA -0.186 3.988 4.170 0.006 0.000 0.245 269 I C 2.530 178.772 176.117 0.209 0.000 1.104 269 I CA 1.454 62.868 61.300 0.190 0.000 1.397 269 I CB -0.249 37.730 38.000 -0.035 0.000 1.072 269 I HN 0.269 nan 8.210 nan 0.000 0.417 270 E N 1.359 121.659 120.200 0.168 0.000 2.070 270 E HA -0.246 4.108 4.350 0.006 0.000 0.197 270 E C 2.000 178.731 176.600 0.218 0.000 1.004 270 E CA 1.660 58.168 56.400 0.181 0.000 0.805 270 E CB -0.064 29.742 29.700 0.177 0.000 0.744 270 E HN 0.459 nan 8.360 nan 0.000 0.451 271 E N -0.676 119.650 120.200 0.210 0.000 2.158 271 E HA -0.048 4.306 4.350 0.006 0.000 0.191 271 E C 2.176 178.940 176.600 0.273 0.000 0.982 271 E CA 0.880 57.416 56.400 0.225 0.000 0.823 271 E CB 0.013 29.818 29.700 0.175 0.000 0.766 271 E HN 0.098 nan 8.360 nan 0.000 0.468 272 S N 0.553 116.426 115.700 0.288 0.000 2.368 272 S HA -0.142 4.332 4.470 0.006 0.000 0.224 272 S C 1.731 176.487 174.600 0.260 0.000 1.029 272 S CA 0.804 59.195 58.200 0.317 0.000 0.988 272 S CB -0.322 63.162 63.200 0.473 0.000 0.838 272 S HN 0.311 nan 8.310 nan 0.000 0.462 273 Y N 0.108 120.516 120.300 0.180 0.000 2.421 273 Y HA -0.145 4.408 4.550 0.006 0.000 0.292 273 Y C 2.129 178.063 175.900 0.056 0.000 1.136 273 Y CA 1.193 59.302 58.100 0.014 0.000 1.255 273 Y CB -0.163 38.275 38.460 -0.036 0.000 0.991 273 Y HN 0.384 nan 8.280 nan 0.000 0.552 274 Y N 0.302 120.681 120.300 0.131 0.000 2.337 274 Y HA -0.052 4.501 4.550 0.006 0.000 0.293 274 Y C 2.001 177.907 175.900 0.011 0.000 1.123 274 Y CA 1.302 59.445 58.100 0.072 0.000 1.201 274 Y CB -0.213 38.292 38.460 0.076 0.000 1.011 274 Y HN -0.116 nan 8.280 nan 0.000 0.545 275 K N 0.105 120.481 120.400 -0.041 0.000 2.155 275 K HA -0.088 4.235 4.320 0.006 0.000 0.203 275 K C 1.971 178.436 176.600 -0.224 0.000 1.052 275 K CA 1.297 57.494 56.287 -0.149 0.000 0.948 275 K CB -0.230 32.271 32.500 0.002 0.000 0.728 275 K HN 0.347 nan 8.250 nan 0.000 0.448 276 L N 0.811 121.888 121.223 -0.244 0.000 2.081 276 L HA -0.271 4.072 4.340 0.006 0.000 0.212 276 L C 0.958 177.614 176.870 -0.356 0.000 1.080 276 L CA 1.039 55.650 54.840 -0.381 0.000 0.754 276 L CB -0.654 41.065 42.059 -0.566 0.000 0.893 276 L HN 0.329 nan 8.230 nan 0.000 0.433 277 D N -1.527 118.695 120.400 -0.296 0.000 3.798 277 D HA -0.270 4.373 4.640 0.006 0.000 0.150 277 D C 1.406 177.591 176.300 -0.192 0.000 0.953 277 D CA 1.874 55.728 54.000 -0.243 0.000 1.089 277 D CB -0.493 40.164 40.800 -0.239 0.000 0.535 277 D HN -0.092 nan 8.370 nan 0.000 0.563 278 K N 0.497 120.796 120.400 -0.169 0.000 2.148 278 K HA -0.008 4.315 4.320 0.006 0.000 0.204 278 K C 0.629 177.137 176.600 -0.154 0.000 1.050 278 K CA 0.835 57.046 56.287 -0.128 0.000 0.942 278 K CB -0.348 32.093 32.500 -0.098 0.000 0.724 278 K HN 0.384 nan 8.250 nan 0.000 0.446 279 R N 1.198 121.551 120.500 -0.245 0.000 2.583 279 R HA -0.000 4.343 4.340 0.006 0.000 0.274 279 R C 0.080 176.243 176.300 -0.229 0.000 0.998 279 R CA 0.344 56.275 56.100 -0.282 0.000 1.081 279 R CB 0.243 30.169 30.300 -0.624 0.000 0.940 279 R HN -0.017 nan 8.270 nan 0.000 0.413 280 I N 5.837 126.367 120.570 -0.067 0.000 2.382 280 I HA 0.281 4.455 4.170 0.006 0.000 0.286 280 I C -2.058 174.128 176.117 0.115 0.000 1.002 280 I CA -2.882 58.405 61.300 -0.021 0.000 1.135 280 I CB 1.520 39.539 38.000 0.032 0.000 1.288 280 I HN 0.422 nan 8.210 nan 0.000 0.448 281 P HA 0.351 nan 4.420 nan 0.000 0.286 281 P C -0.266 177.127 177.300 0.155 0.000 1.261 281 P CA -0.506 62.715 63.100 0.201 0.000 0.821 281 P CB 1.897 33.726 31.700 0.214 0.000 1.013 282 K N 0.423 120.915 120.400 0.154 0.000 2.355 282 K HA 0.396 4.719 4.320 0.006 0.000 0.198 282 K C 0.548 177.310 176.600 0.270 0.000 1.039 282 K CA -0.002 56.398 56.287 0.188 0.000 1.075 282 K CB 0.924 33.498 32.500 0.124 0.000 0.870 282 K HN 0.514 nan 8.250 nan 0.000 0.540 283 A N 1.453 124.421 122.820 0.245 0.000 2.454 283 A HA 0.732 5.055 4.320 0.006 0.000 0.302 283 A C -1.454 176.326 177.584 0.327 0.000 1.079 283 A CA -0.684 51.510 52.037 0.261 0.000 0.731 283 A CB 1.424 20.543 19.000 0.198 0.000 1.299 283 A HN 0.198 nan 8.150 nan 0.000 0.413 284 I N 0.683 121.374 120.570 0.202 0.000 2.722 284 I HA 0.646 4.820 4.170 0.006 0.000 0.295 284 I C -1.775 174.235 176.117 -0.178 0.000 1.161 284 I CA -0.531 60.844 61.300 0.125 0.000 1.032 284 I CB 1.956 40.098 38.000 0.236 0.000 1.244 284 I HN 0.856 nan 8.210 nan 0.000 0.421 285 H N 5.004 124.023 119.070 -0.085 0.000 2.782 285 H HA 0.464 5.023 4.556 0.006 0.000 0.347 285 H C -1.058 174.217 175.328 -0.089 0.000 1.038 285 H CA -0.429 55.583 56.048 -0.061 0.000 1.255 285 H CB 2.278 32.009 29.762 -0.052 0.000 1.623 285 H HN 0.222 nan 8.280 nan 0.000 0.525 286 V N 4.599 124.531 119.914 0.030 0.000 2.406 286 V HA 0.258 4.382 4.120 0.006 0.000 0.272 286 V C -0.202 175.909 176.094 0.028 0.000 1.043 286 V CA -0.505 61.802 62.300 0.010 0.000 0.915 286 V CB 1.076 32.906 31.823 0.013 0.000 0.988 286 V HN 0.501 nan 8.190 nan 0.000 0.466 287 V N 4.394 124.316 119.914 0.013 0.000 2.513 287 V HA 0.890 5.013 4.120 0.006 0.000 0.299 287 V C 0.237 176.331 176.094 0.001 0.000 1.035 287 V CA -0.452 61.855 62.300 0.010 0.000 0.889 287 V CB 1.615 33.440 31.823 0.003 0.000 0.988 287 V HN 0.973 nan 8.190 nan 0.000 0.440 288 A N 3.838 126.657 122.820 -0.002 0.000 2.414 288 A HA 0.868 5.191 4.320 0.006 0.000 0.306 288 A C -1.109 176.468 177.584 -0.012 0.000 1.054 288 A CA -0.582 51.449 52.037 -0.011 0.000 0.724 288 A CB 2.017 21.009 19.000 -0.013 0.000 1.267 288 A HN 0.640 nan 8.150 nan 0.000 0.418 289 V N 2.752 122.655 119.914 -0.018 0.000 2.347 289 V HA 0.455 4.579 4.120 0.006 0.000 0.280 289 V C 0.993 177.075 176.094 -0.019 0.000 1.021 289 V CA 0.017 62.308 62.300 -0.015 0.000 0.847 289 V CB 1.088 32.903 31.823 -0.013 0.000 0.990 289 V HN 1.142 nan 8.190 nan 0.000 0.444 290 T N 1.208 115.753 114.554 -0.014 0.000 2.701 290 T HA 0.084 4.438 4.350 0.006 0.000 0.303 290 T C 1.270 175.963 174.700 -0.012 0.000 1.030 290 T CA 0.300 62.392 62.100 -0.014 0.000 1.010 290 T CB 0.536 69.399 68.868 -0.009 0.000 1.007 290 T HN 0.862 nan 8.240 nan 0.000 0.532 291 E N 0.503 120.697 120.200 -0.010 0.000 2.267 291 E HA -0.182 4.171 4.350 0.006 0.000 0.197 291 E C 0.682 177.282 176.600 0.001 0.000 0.998 291 E CA 1.327 57.724 56.400 -0.004 0.000 0.830 291 E CB -0.355 29.344 29.700 -0.002 0.000 0.751 291 E HN 0.873 nan 8.360 nan 0.000 0.491 292 D N 1.632 122.031 120.400 -0.002 0.000 2.895 292 D HA 0.063 4.707 4.640 0.006 0.000 0.258 292 D C 0.598 176.897 176.300 -0.002 0.000 1.311 292 D CA -0.455 53.544 54.000 -0.001 0.000 0.843 292 D CB -0.085 40.714 40.800 -0.002 0.000 1.055 292 D HN 0.191 nan 8.370 nan 0.000 0.486 293 L N -0.163 121.059 121.223 -0.002 0.000 3.970 293 L HA -0.216 4.128 4.340 0.006 0.000 0.425 293 L C 0.066 176.933 176.870 -0.005 0.000 1.162 293 L CA 0.877 55.716 54.840 -0.002 0.000 0.968 293 L CB -1.274 40.785 42.059 -0.000 0.000 1.896 293 L HN 0.333 nan 8.230 nan 0.000 1.006 294 D N 0.694 121.090 120.400 -0.006 0.000 2.255 294 D HA 0.448 5.091 4.640 0.006 0.000 0.249 294 D C -0.158 176.137 176.300 -0.007 0.000 1.078 294 D CA -0.263 53.733 54.000 -0.007 0.000 0.896 294 D CB 1.735 42.532 40.800 -0.006 0.000 1.194 294 D HN 0.258 nan 8.370 nan 0.000 0.429 295 I N 3.164 123.729 120.570 -0.008 0.000 2.404 295 I HA 0.430 4.604 4.170 0.006 0.000 0.293 295 I C -0.961 175.152 176.117 -0.006 0.000 0.992 295 I CA -0.581 60.714 61.300 -0.007 0.000 1.149 295 I CB 1.374 39.369 38.000 -0.009 0.000 1.315 295 I HN 0.150 nan 8.210 nan 0.000 0.446 296 V N 3.434 123.347 119.914 -0.003 0.000 2.962 296 V HA 0.915 5.039 4.120 0.006 0.000 0.313 296 V C -0.507 175.593 176.094 0.010 0.000 1.099 296 V CA -0.277 62.024 62.300 0.002 0.000 0.971 296 V CB 1.313 33.137 31.823 0.001 0.000 1.028 296 V HN 0.902 nan 8.190 nan 0.000 0.430 297 S N 2.121 117.834 115.700 0.021 0.000 2.596 297 S HA 0.880 5.353 4.470 0.006 0.000 0.270 297 S C -1.276 173.358 174.600 0.057 0.000 1.155 297 S CA -1.086 57.140 58.200 0.043 0.000 0.827 297 S CB 2.583 65.819 63.200 0.060 0.000 1.130 297 S HN 0.974 nan 8.310 nan 0.000 0.467 298 R N 0.255 120.791 120.500 0.060 0.000 2.522 298 R HA 0.749 5.092 4.340 0.006 0.000 0.283 298 R C -0.182 176.103 176.300 -0.026 0.000 1.074 298 R CA -0.309 55.808 56.100 0.029 0.000 0.925 298 R CB 1.693 31.996 30.300 0.005 0.000 1.205 298 R HN 1.090 nan 8.270 nan 0.000 0.436 299 G N 0.775 109.491 108.800 -0.140 0.000 2.949 299 G HA2 0.752 4.716 3.960 0.006 0.000 0.285 299 G HA3 0.752 4.716 3.960 0.006 0.000 0.285 299 G C -1.411 173.239 174.900 -0.417 0.000 1.395 299 G CA -0.609 44.163 45.100 -0.547 0.000 0.901 299 G HN 0.374 nan 8.290 nan 0.000 0.519 300 R N -0.674 119.560 120.500 -0.443 0.000 2.561 300 R HA 0.519 4.862 4.340 0.006 0.000 0.266 300 R C -1.576 174.579 176.300 -0.242 0.000 1.091 300 R CA -0.444 55.465 56.100 -0.317 0.000 0.927 300 R CB 1.769 31.858 30.300 -0.352 0.000 1.240 300 R HN 0.552 nan 8.270 nan 0.000 0.449 301 T N 4.492 118.917 114.554 -0.216 0.000 2.795 301 T HA 0.477 4.830 4.350 0.006 0.000 0.282 301 T C -0.747 173.866 174.700 -0.145 0.000 0.980 301 T CA -0.146 61.924 62.100 -0.051 0.000 1.012 301 T CB 0.329 69.197 68.868 -0.000 0.000 0.936 301 T HN 0.241 nan 8.240 nan 0.000 0.457 302 F N 2.973 122.943 119.950 0.033 0.000 2.440 302 F HA 0.390 4.920 4.527 0.006 0.000 0.328 302 F C -1.449 174.370 175.800 0.032 0.000 1.070 302 F CA -2.529 55.496 58.000 0.043 0.000 1.011 302 F CB 0.796 39.839 39.000 0.072 0.000 1.226 302 F HN 0.373 nan 8.300 nan 0.000 0.491 303 P HA -0.102 nan 4.420 nan 0.000 0.225 303 P C -0.051 177.282 177.300 0.055 0.000 1.148 303 P CA 1.731 64.895 63.100 0.106 0.000 0.779 303 P CB 0.170 31.943 31.700 0.121 0.000 0.780 304 H N -2.827 116.335 119.070 0.155 0.000 3.393 304 H HA 0.456 5.015 4.556 0.006 0.000 0.302 304 H C 0.274 175.653 175.328 0.085 0.000 1.650 304 H CA -0.511 55.596 56.048 0.098 0.000 1.208 304 H CB 0.583 30.384 29.762 0.065 0.000 1.770 304 H HN -0.207 nan 8.280 nan 0.000 0.662 305 G N 0.706 109.701 108.800 0.326 0.000 2.594 305 G HA2 0.382 4.346 3.960 0.006 0.000 0.243 305 G HA3 0.382 4.346 3.960 0.006 0.000 0.243 305 G C -0.243 174.664 174.900 0.011 0.000 1.229 305 G CA -0.271 44.915 45.100 0.144 0.000 0.843 305 G HN 0.355 nan 8.290 nan 0.000 0.578 306 I N 1.483 122.041 120.570 -0.019 0.000 2.354 306 I HA 0.199 4.373 4.170 0.006 0.000 0.286 306 I C 0.696 176.817 176.117 0.006 0.000 1.007 306 I CA -0.534 60.697 61.300 -0.114 0.000 1.167 306 I CB 1.622 39.574 38.000 -0.080 0.000 1.320 306 I HN 0.562 nan 8.210 nan 0.000 0.458 307 S N 5.285 120.952 115.700 -0.054 0.000 2.632 307 S HA 0.239 4.713 4.470 0.006 0.000 0.267 307 S C 1.106 175.560 174.600 -0.244 0.000 1.276 307 S CA -0.620 57.538 58.200 -0.071 0.000 0.998 307 S CB 1.801 64.945 63.200 -0.093 0.000 0.953 307 S HN 0.724 nan 8.310 nan 0.000 0.547 308 K N 0.609 120.610 120.400 -0.664 0.000 2.044 308 K HA -0.223 4.100 4.320 0.006 0.000 0.210 308 K C 1.663 178.117 176.600 -0.243 0.000 1.049 308 K CA 2.139 57.928 56.287 -0.830 0.000 0.927 308 K CB -0.379 31.595 32.500 -0.876 0.000 0.713 308 K HN 0.716 nan 8.250 nan 0.000 0.443 309 E N -0.190 119.962 120.200 -0.080 0.000 2.058 309 E HA -0.144 4.210 4.350 0.006 0.000 0.194 309 E C 1.976 178.616 176.600 0.066 0.000 0.997 309 E CA 1.980 58.426 56.400 0.076 0.000 0.801 309 E CB -0.635 29.056 29.700 -0.015 0.000 0.746 309 E HN 0.330 nan 8.360 nan 0.000 0.450 310 T N 0.625 115.164 114.554 -0.025 0.000 2.759 310 T HA -0.174 4.179 4.350 0.006 0.000 0.269 310 T C 1.921 176.636 174.700 0.024 0.000 1.042 310 T CA 1.400 63.479 62.100 -0.036 0.000 1.140 310 T CB -0.412 68.359 68.868 -0.163 0.000 0.864 310 T HN 0.305 nan 8.240 nan 0.000 0.455 311 A N 0.500 123.337 122.820 0.029 0.000 1.902 311 A HA -0.075 4.248 4.320 0.006 0.000 0.217 311 A C 2.023 179.677 177.584 0.117 0.000 1.181 311 A CA 1.314 53.428 52.037 0.128 0.000 0.623 311 A CB -1.033 18.109 19.000 0.236 0.000 0.818 311 A HN 0.500 nan 8.150 nan 0.000 0.443 312 Y N 0.944 121.290 120.300 0.077 0.000 2.053 312 Y HA -0.236 4.317 4.550 0.006 0.000 0.277 312 Y C 3.136 179.120 175.900 0.140 0.000 1.159 312 Y CA 1.842 59.977 58.100 0.058 0.000 1.125 312 Y CB -0.755 37.578 38.460 -0.210 0.000 0.969 312 Y HN 0.293 nan 8.280 nan 0.000 0.492 313 S N -0.461 115.387 115.700 0.248 0.000 2.353 313 S HA -0.249 4.224 4.470 0.006 0.000 0.222 313 S C 1.958 176.674 174.600 0.193 0.000 1.035 313 S CA 1.586 59.899 58.200 0.189 0.000 1.025 313 S CB -0.415 62.861 63.200 0.127 0.000 0.902 313 S HN 0.386 nan 8.310 nan 0.000 0.440 314 E N 1.773 122.091 120.200 0.197 0.000 2.077 314 E HA -0.129 4.224 4.350 0.006 0.000 0.193 314 E C 2.273 178.982 176.600 0.182 0.000 0.989 314 E CA 1.510 58.041 56.400 0.219 0.000 0.800 314 E CB -0.433 29.461 29.700 0.322 0.000 0.746 314 E HN 0.534 nan 8.360 nan 0.000 0.452 315 S N -0.778 115.037 115.700 0.191 0.000 2.383 315 S HA -0.165 4.309 4.470 0.006 0.000 0.229 315 S C 2.114 176.805 174.600 0.151 0.000 1.030 315 S CA 1.446 59.742 58.200 0.160 0.000 1.002 315 S CB -0.742 62.570 63.200 0.186 0.000 0.829 315 S HN 0.128 nan 8.310 nan 0.000 0.467 316 V N 2.270 122.305 119.914 0.202 0.000 2.343 316 V HA -0.147 3.976 4.120 0.006 0.000 0.247 316 V C 2.711 178.868 176.094 0.105 0.000 1.051 316 V CA 2.142 64.538 62.300 0.159 0.000 1.036 316 V CB -0.768 31.183 31.823 0.213 0.000 0.654 316 V HN 0.513 nan 8.190 nan 0.000 0.451 317 K N -0.046 120.419 120.400 0.108 0.000 2.057 317 K HA -0.098 4.225 4.320 0.006 0.000 0.207 317 K C 2.097 178.730 176.600 0.055 0.000 1.049 317 K CA 1.309 57.642 56.287 0.077 0.000 0.931 317 K CB -0.325 32.224 32.500 0.081 0.000 0.714 317 K HN 0.342 nan 8.250 nan 0.000 0.440 318 L N 0.646 121.904 121.223 0.058 0.000 2.056 318 L HA -0.174 4.170 4.340 0.006 0.000 0.207 318 L C 2.362 179.248 176.870 0.027 0.000 1.078 318 L CA 0.474 55.334 54.840 0.032 0.000 0.749 318 L CB -0.411 41.663 42.059 0.025 0.000 0.901 318 L HN 0.159 nan 8.230 nan 0.000 0.433 319 L N -0.287 120.957 121.223 0.036 0.000 2.046 319 L HA -0.232 4.111 4.340 0.006 0.000 0.208 319 L C 2.503 179.383 176.870 0.018 0.000 1.077 319 L CA 1.777 56.630 54.840 0.022 0.000 0.747 319 L CB -0.626 41.444 42.059 0.018 0.000 0.896 319 L HN 0.266 nan 8.230 nan 0.000 0.432 320 Q N -0.605 119.210 119.800 0.025 0.000 2.170 320 Q HA -0.257 4.086 4.340 0.006 0.000 0.203 320 Q C 2.242 178.252 176.000 0.016 0.000 0.976 320 Q CA 1.683 57.499 55.803 0.021 0.000 0.858 320 Q CB -0.160 28.595 28.738 0.029 0.000 0.907 320 Q HN 0.535 nan 8.270 nan 0.000 0.433 321 K N 0.906 121.316 120.400 0.016 0.000 2.057 321 K HA -0.116 4.207 4.320 0.006 0.000 0.206 321 K C 1.945 178.550 176.600 0.007 0.000 1.050 321 K CA 0.921 57.214 56.287 0.010 0.000 0.935 321 K CB 0.025 32.530 32.500 0.007 0.000 0.715 321 K HN 0.135 nan 8.250 nan 0.000 0.439 322 I N 1.036 121.610 120.570 0.008 0.000 2.179 322 I HA -0.311 3.863 4.170 0.006 0.000 0.242 322 I C 2.169 178.288 176.117 0.003 0.000 1.088 322 I CA 1.144 62.447 61.300 0.005 0.000 1.357 322 I CB -0.276 37.727 38.000 0.004 0.000 1.051 322 I HN 0.192 nan 8.210 nan 0.000 0.409 323 L N 0.409 121.634 121.223 0.003 0.000 2.042 323 L HA -0.237 4.106 4.340 0.006 0.000 0.210 323 L C 2.547 179.419 176.870 0.003 0.000 1.076 323 L CA 1.612 56.453 54.840 0.002 0.000 0.749 323 L CB -0.610 41.451 42.059 0.003 0.000 0.893 323 L HN 0.280 nan 8.230 nan 0.000 0.432 324 E N 0.003 120.206 120.200 0.005 0.000 2.051 324 E HA -0.227 4.126 4.350 0.006 0.000 0.192 324 E C 1.877 178.479 176.600 0.003 0.000 0.991 324 E CA 1.301 57.704 56.400 0.005 0.000 0.799 324 E CB -0.002 29.702 29.700 0.006 0.000 0.748 324 E HN 0.522 nan 8.360 nan 0.000 0.449 325 E N 0.113 120.314 120.200 0.003 0.000 2.478 325 E HA 0.013 4.366 4.350 0.006 0.000 0.194 325 E C -0.104 176.496 176.600 0.001 0.000 1.045 325 E CA 0.074 56.475 56.400 0.002 0.000 0.868 325 E CB 0.451 30.152 29.700 0.002 0.000 0.885 325 E HN 0.033 nan 8.360 nan 0.000 0.505 326 D N 0.238 120.638 120.400 0.000 0.000 2.787 326 D HA 0.010 4.653 4.640 0.006 0.000 0.246 326 D C 0.328 176.627 176.300 -0.001 0.000 1.150 326 D CA -0.115 53.885 54.000 -0.001 0.000 0.864 326 D CB 1.401 42.200 40.800 -0.002 0.000 1.481 326 D HN 0.085 nan 8.370 nan 0.000 0.509 327 E N 2.803 123.002 120.200 -0.001 0.000 2.299 327 E HA -0.010 4.343 4.350 0.006 0.000 0.193 327 E C 0.582 177.181 176.600 -0.002 0.000 0.998 327 E CA 0.085 56.484 56.400 -0.001 0.000 0.851 327 E CB 0.330 30.029 29.700 -0.001 0.000 0.795 327 E HN 0.355 nan 8.360 nan 0.000 0.492 328 R N 1.577 122.075 120.500 -0.003 0.000 2.652 328 R HA 0.334 4.678 4.340 0.006 0.000 0.271 328 R C -0.072 176.224 176.300 -0.007 0.000 1.129 328 R CA -0.645 55.453 56.100 -0.004 0.000 1.200 328 R CB 0.576 30.873 30.300 -0.004 0.000 1.146 328 R HN -0.182 nan 8.270 nan 0.000 0.581 329 K N 0.155 120.550 120.400 -0.009 0.000 2.098 329 K HA 0.381 4.705 4.320 0.006 0.000 0.244 329 K C -0.096 176.492 176.600 -0.020 0.000 1.014 329 K CA -0.515 55.763 56.287 -0.014 0.000 0.917 329 K CB 0.718 33.210 32.500 -0.013 0.000 1.072 329 K HN 0.385 nan 8.250 nan 0.000 0.477 330 I N 1.125 121.676 120.570 -0.032 0.000 2.441 330 I HA 0.266 4.439 4.170 0.006 0.000 0.295 330 I C 1.178 177.257 176.117 -0.065 0.000 0.994 330 I CA -0.452 60.822 61.300 -0.044 0.000 1.144 330 I CB 1.906 39.877 38.000 -0.049 0.000 1.314 330 I HN 0.647 nan 8.210 nan 0.000 0.445 331 R N 4.341 124.804 120.500 -0.061 0.000 2.142 331 R HA 0.307 4.650 4.340 0.006 0.000 0.204 331 R C 0.222 176.458 176.300 -0.106 0.000 1.059 331 R CA 0.273 56.330 56.100 -0.073 0.000 1.055 331 R CB 0.654 30.933 30.300 -0.034 0.000 0.976 331 R HN 0.553 nan 8.270 nan 0.000 0.483 332 R N 0.322 120.775 120.500 -0.078 0.000 2.740 332 R HA 0.432 4.775 4.340 0.006 0.000 0.282 332 R C -1.308 174.953 176.300 -0.065 0.000 0.969 332 R CA -0.858 55.196 56.100 -0.077 0.000 0.918 332 R CB 2.143 32.423 30.300 -0.034 0.000 1.175 332 R HN 0.016 nan 8.270 nan 0.000 0.464 333 I N -0.136 120.398 120.570 -0.060 0.000 2.802 333 I HA 0.732 4.905 4.170 0.006 0.000 0.298 333 I C -0.646 175.477 176.117 0.009 0.000 1.176 333 I CA -0.152 61.132 61.300 -0.028 0.000 1.025 333 I CB 2.467 40.445 38.000 -0.036 0.000 1.243 333 I HN 0.797 nan 8.210 nan 0.000 0.424 334 G N 4.423 113.231 108.800 0.012 0.000 2.428 334 G HA2 0.613 4.576 3.960 0.006 0.000 0.304 334 G HA3 0.613 4.576 3.960 0.006 0.000 0.304 334 G C -1.806 173.089 174.900 -0.009 0.000 1.303 334 G CA 0.037 45.150 45.100 0.021 0.000 0.825 334 G HN 1.282 nan 8.290 nan 0.000 0.484 335 V N -2.768 117.121 119.914 -0.042 0.000 3.130 335 V HA 0.980 5.103 4.120 0.006 0.000 0.310 335 V C -0.658 175.323 176.094 -0.189 0.000 1.158 335 V CA -1.279 60.931 62.300 -0.150 0.000 1.029 335 V CB 2.029 33.681 31.823 -0.285 0.000 1.057 335 V HN 1.109 nan 8.190 nan 0.000 0.436 336 R N 0.874 121.214 120.500 -0.267 0.000 2.564 336 R HA 0.716 5.059 4.340 0.006 0.000 0.284 336 R C -2.204 173.958 176.300 -0.230 0.000 1.031 336 R CA -0.412 55.590 56.100 -0.163 0.000 0.904 336 R CB 1.830 32.101 30.300 -0.049 0.000 1.199 336 R HN 0.710 nan 8.270 nan 0.000 0.443 337 F N 1.951 121.993 119.950 0.153 0.000 2.480 337 F HA 0.616 5.147 4.527 0.006 0.000 0.329 337 F C 0.381 176.216 175.800 0.058 0.000 1.091 337 F CA -0.100 57.998 58.000 0.164 0.000 0.972 337 F CB 2.266 41.392 39.000 0.211 0.000 1.150 337 F HN 0.670 nan 8.300 nan 0.000 0.467 338 S N 0.215 115.955 115.700 0.067 0.000 2.752 338 S HA 0.579 5.052 4.470 0.006 0.000 0.284 338 S C -1.106 173.188 174.600 -0.509 0.000 1.189 338 S CA -1.359 56.557 58.200 -0.472 0.000 0.835 338 S CB 1.585 64.650 63.200 -0.225 0.000 1.192 338 S HN 0.585 nan 8.310 nan 0.000 0.506 339 K N 0.414 120.471 120.400 -0.571 0.000 3.653 339 K HA -0.137 4.186 4.320 0.006 0.000 0.275 339 K C -1.249 175.235 176.600 -0.193 0.000 0.962 339 K CA 0.326 56.441 56.287 -0.286 0.000 0.773 339 K CB -1.932 30.516 32.500 -0.086 0.000 1.463 339 K HN 0.420 nan 8.250 nan 0.000 0.450 340 F N 0.968 120.941 119.950 0.039 0.000 2.484 340 F HA 0.218 4.748 4.527 0.006 0.000 0.360 340 F C 1.605 177.414 175.800 0.015 0.000 1.101 340 F CA -0.884 57.124 58.000 0.013 0.000 1.251 340 F CB 0.285 39.282 39.000 -0.006 0.000 1.132 340 F HN 0.077 nan 8.300 nan 0.000 0.570 341 I N 2.253 122.946 120.570 0.206 0.000 2.634 341 I HA 0.472 4.646 4.170 0.006 0.000 0.284 341 I C 0.356 176.539 176.117 0.110 0.000 1.124 341 I CA 0.738 62.114 61.300 0.128 0.000 1.417 341 I CB 0.546 38.620 38.000 0.124 0.000 1.396 341 I HN 0.858 nan 8.210 nan 0.000 0.571 342 E N 0.000 120.250 120.200 0.083 0.000 2.725 342 E HA 0.000 4.354 4.350 0.006 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440