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 2jig_1_B DATA FIRST_RESID 36 DATA SEQUENCE EEWRGEVVHL SWSPRAFLLK NFLSDEECDY IVEKARPKMX XXXXXXXXXX DATA SEQUENCE XXXXXXXXTS TGTWFAKGED SVISKIEKRV AQVTMIPLEN HEGLQVLHYH DATA SEQUENCE XXQKYEPHYD YFHDPVNAGP EHGGQRVVTM LMYLTTVEEG GETVLPNAEQ DATA SEQUENCE KVTGDGWSEc AKRGLAVKPI KGDALMFYSL KPDGSNDPAS LHGScPTLKG DATA SEQUENCE DKWSATKWIH VAPIGG 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.598 176.600 -0.004 0.000 1.382 36 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 36 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 37 E N 3.640 123.853 120.200 0.023 0.000 2.447 37 E HA 0.181 4.532 4.350 0.001 0.000 0.204 37 E C -0.596 176.075 176.600 0.117 0.000 0.977 37 E CA -0.188 56.245 56.400 0.054 0.000 0.950 37 E CB 0.298 30.035 29.700 0.061 0.000 0.975 37 E HN 0.552 nan 8.360 nan 0.000 0.496 38 W N 1.907 123.152 121.300 -0.092 0.000 2.469 38 W HA 0.066 4.725 4.660 -0.002 0.000 0.321 38 W C -0.130 176.372 176.519 -0.028 0.000 1.415 38 W CA 0.071 57.376 57.345 -0.067 0.000 1.308 38 W CB 0.469 29.827 29.460 -0.171 0.000 1.368 38 W HN 0.042 nan 8.180 nan 0.000 0.546 39 R N 3.125 123.240 120.500 -0.643 0.000 2.509 39 R HA 0.180 4.521 4.340 0.001 0.000 0.297 39 R C 1.162 176.944 176.300 -0.864 0.000 0.951 39 R CA 0.442 56.187 56.100 -0.592 0.000 1.103 39 R CB 0.690 30.814 30.300 -0.292 0.000 1.283 39 R HN 0.764 nan 8.270 nan 0.000 0.534 40 G N 1.781 109.531 108.800 -1.750 0.000 2.148 40 G HA2 -0.271 3.690 3.960 0.001 0.000 0.203 40 G HA3 -0.271 3.690 3.960 0.001 0.000 0.203 40 G C -0.239 174.273 174.900 -0.647 0.000 0.993 40 G CA -0.240 44.083 45.100 -1.294 0.000 0.661 40 G HN 0.343 nan 8.290 nan 0.000 0.518 41 E N 0.833 120.711 120.200 -0.536 0.000 2.166 41 E HA 0.444 4.795 4.350 0.001 0.000 0.279 41 E C -0.072 176.657 176.600 0.214 0.000 1.095 41 E CA -0.304 56.056 56.400 -0.067 0.000 0.888 41 E CB 0.605 30.300 29.700 -0.008 0.000 1.041 41 E HN 0.149 nan 8.360 nan 0.000 0.414 42 V N 5.024 125.069 119.914 0.217 0.000 2.555 42 V HA 0.303 4.424 4.120 0.001 0.000 0.302 42 V C -0.236 175.996 176.094 0.230 0.000 1.038 42 V CA -0.900 61.577 62.300 0.293 0.000 0.887 42 V CB 1.906 33.903 31.823 0.291 0.000 0.991 42 V HN 0.447 nan 8.190 nan 0.000 0.434 43 V N 3.423 123.472 119.914 0.225 0.000 2.384 43 V HA 0.305 4.426 4.120 0.001 0.000 0.287 43 V C -0.149 176.043 176.094 0.164 0.000 1.020 43 V CA -0.749 61.654 62.300 0.171 0.000 0.850 43 V CB 1.273 33.167 31.823 0.119 0.000 0.987 43 V HN 0.963 nan 8.190 nan 0.000 0.436 44 H N 4.467 123.571 119.070 0.057 0.000 2.929 44 H HA 0.248 4.804 4.556 0.001 0.000 0.317 44 H C 0.411 175.591 175.328 -0.246 0.000 1.031 44 H CA 0.423 56.385 56.048 -0.144 0.000 1.466 44 H CB 0.735 30.399 29.762 -0.163 0.000 1.482 44 H HN 0.594 nan 8.280 nan 0.000 0.561 45 L N 2.789 123.445 121.223 -0.946 0.000 2.349 45 L HA 0.230 4.571 4.340 0.001 0.000 0.200 45 L C 0.585 176.935 176.870 -0.867 0.000 1.064 45 L CA 0.349 54.782 54.840 -0.679 0.000 0.821 45 L CB 0.101 41.907 42.059 -0.421 0.000 1.027 45 L HN 0.518 nan 8.230 nan 0.000 0.476 46 S N -2.597 112.376 115.700 -1.212 0.000 2.547 46 S HA 0.253 4.724 4.470 0.001 0.000 0.270 46 S C -1.219 173.007 174.600 -0.624 0.000 1.150 46 S CA -0.706 57.078 58.200 -0.692 0.000 0.850 46 S CB 0.814 63.810 63.200 -0.340 0.000 1.118 46 S HN 0.239 nan 8.310 nan 0.000 0.461 47 W N 1.967 123.267 121.300 0.000 0.000 2.812 47 W HA 0.363 5.023 4.660 0.000 0.000 0.263 47 W C 1.091 177.626 176.519 0.026 0.000 1.284 47 W CA -0.156 57.230 57.345 0.068 0.000 1.430 47 W CB 0.503 30.031 29.460 0.113 0.000 1.088 47 W HN 0.552 nan 8.180 nan 0.000 0.623 48 S N 1.500 117.316 115.700 0.194 0.000 2.539 48 S HA 0.301 4.772 4.470 0.001 0.000 0.235 48 S C -2.402 172.236 174.600 0.064 0.000 1.326 48 S CA -1.699 56.583 58.200 0.137 0.000 1.183 48 S CB 0.397 63.673 63.200 0.127 0.000 1.073 48 S HN -0.266 nan 8.310 nan 0.000 0.480 49 P HA 0.288 nan 4.420 nan 0.000 0.276 49 P C -0.861 176.491 177.300 0.086 0.000 1.261 49 P CA -0.658 62.513 63.100 0.118 0.000 0.800 49 P CB 0.619 32.399 31.700 0.133 0.000 1.066 50 R N 0.372 120.986 120.500 0.189 0.000 2.343 50 R HA 0.512 4.853 4.340 0.001 0.000 0.326 50 R C -0.074 176.306 176.300 0.132 0.000 1.055 50 R CA 0.039 56.230 56.100 0.151 0.000 0.961 50 R CB -0.076 30.403 30.300 0.298 0.000 0.978 50 R HN 0.525 nan 8.270 nan 0.000 0.443 51 A N 4.071 126.664 122.820 -0.378 0.000 2.455 51 A HA 0.718 5.039 4.320 0.001 0.000 0.300 51 A C -1.349 175.765 177.584 -0.782 0.000 1.040 51 A CA -0.651 51.210 52.037 -0.292 0.000 0.697 51 A CB 1.022 19.896 19.000 -0.209 0.000 1.265 51 A HN 0.548 nan 8.150 nan 0.000 0.407 52 F N 1.095 121.013 119.950 -0.053 0.000 2.578 52 F HA 0.605 5.134 4.527 0.003 0.000 0.311 52 F C -0.510 175.276 175.800 -0.024 0.000 1.094 52 F CA -0.747 57.219 58.000 -0.057 0.000 0.923 52 F CB 2.302 41.304 39.000 0.004 0.000 1.230 52 F HN 0.454 nan 8.300 nan 0.000 0.450 53 L N 4.591 125.912 121.223 0.164 0.000 2.287 53 L HA 0.573 4.914 4.340 0.001 0.000 0.287 53 L C -1.250 175.734 176.870 0.190 0.000 1.022 53 L CA -0.422 54.501 54.840 0.139 0.000 0.814 53 L CB 0.838 42.968 42.059 0.117 0.000 1.217 53 L HN 0.486 nan 8.230 nan 0.000 0.420 54 L N 6.136 127.443 121.223 0.141 0.000 2.264 54 L HA 0.416 4.757 4.340 0.001 0.000 0.287 54 L C -0.007 177.061 176.870 0.329 0.000 1.039 54 L CA -0.871 54.111 54.840 0.237 0.000 0.829 54 L CB 0.673 42.646 42.059 -0.144 0.000 1.211 54 L HN 0.514 nan 8.230 nan 0.000 0.427 55 K N 2.821 123.477 120.400 0.426 0.000 2.368 55 K HA 0.089 4.409 4.320 0.001 0.000 0.282 55 K C 0.434 177.297 176.600 0.438 0.000 1.035 55 K CA -0.100 56.390 56.287 0.339 0.000 0.973 55 K CB 0.343 32.984 32.500 0.234 0.000 0.957 55 K HN 0.526 nan 8.250 nan 0.000 0.474 56 N N 1.089 119.978 118.700 0.314 0.000 2.716 56 N HA -0.243 4.498 4.740 0.001 0.000 0.250 56 N C 0.285 176.040 175.510 0.410 0.000 1.033 56 N CA 0.475 53.698 53.050 0.289 0.000 0.727 56 N CB -1.608 37.006 38.487 0.213 0.000 0.950 56 N HN 0.595 nan 8.380 nan 0.000 0.541 57 F N 0.448 120.508 119.950 0.184 0.000 2.134 57 F HA 0.102 4.630 4.527 0.001 0.000 0.299 57 F C 0.745 176.532 175.800 -0.023 0.000 1.097 57 F CA 1.104 59.062 58.000 -0.070 0.000 1.264 57 F CB 0.279 39.061 39.000 -0.364 0.000 1.001 57 F HN 0.123 nan 8.300 nan 0.000 0.479 58 L N 0.682 121.924 121.223 0.031 0.000 2.334 58 L HA 0.310 4.651 4.340 0.001 0.000 0.276 58 L C 0.527 177.405 176.870 0.014 0.000 1.014 58 L CA -1.007 53.804 54.840 -0.048 0.000 0.815 58 L CB 1.597 43.674 42.059 0.029 0.000 1.268 58 L HN 0.025 nan 8.230 nan 0.000 0.428 59 S N -0.145 115.544 115.700 -0.019 0.000 2.600 59 S HA 0.060 4.531 4.470 0.001 0.000 0.265 59 S C 0.517 175.122 174.600 0.008 0.000 1.325 59 S CA -0.568 57.633 58.200 0.002 0.000 1.002 59 S CB 1.134 64.323 63.200 -0.018 0.000 0.921 59 S HN 0.600 nan 8.310 nan 0.000 0.554 60 D N 0.891 121.298 120.400 0.012 0.000 2.123 60 D HA -0.096 4.544 4.640 0.001 0.000 0.196 60 D C 1.938 178.236 176.300 -0.003 0.000 0.992 60 D CA 1.701 55.706 54.000 0.008 0.000 0.833 60 D CB -0.325 40.479 40.800 0.006 0.000 0.954 60 D HN 0.770 nan 8.370 nan 0.000 0.455 61 E N 0.517 120.712 120.200 -0.008 0.000 2.058 61 E HA -0.197 4.154 4.350 0.001 0.000 0.194 61 E C 2.040 178.643 176.600 0.005 0.000 0.997 61 E CA 0.906 57.302 56.400 -0.007 0.000 0.801 61 E CB -0.116 29.570 29.700 -0.022 0.000 0.746 61 E HN 0.452 nan 8.360 nan 0.000 0.450 62 E N 0.204 120.391 120.200 -0.021 0.000 2.077 62 E HA -0.177 4.173 4.350 0.001 0.000 0.193 62 E C 2.288 178.901 176.600 0.021 0.000 0.989 62 E CA 1.170 57.555 56.400 -0.024 0.000 0.800 62 E CB -0.147 29.511 29.700 -0.070 0.000 0.746 62 E HN 0.257 nan 8.360 nan 0.000 0.452 63 C N 1.331 120.636 119.300 0.007 0.000 2.413 63 C HA -0.148 4.313 4.460 0.001 0.000 0.277 63 C C 2.239 177.203 174.990 -0.044 0.000 1.228 63 C CA 0.845 59.863 59.018 0.000 0.000 1.731 63 C CB -0.792 26.956 27.740 0.015 0.000 2.042 63 C HN 0.463 nan 8.230 nan 0.000 0.468 64 D N -0.784 119.590 120.400 -0.044 0.000 2.117 64 D HA -0.145 4.496 4.640 0.001 0.000 0.197 64 D C 1.729 177.976 176.300 -0.088 0.000 0.987 64 D CA 1.230 55.175 54.000 -0.092 0.000 0.829 64 D CB -0.680 40.085 40.800 -0.059 0.000 0.961 64 D HN 0.646 nan 8.370 nan 0.000 0.460 65 Y N 1.221 121.441 120.300 -0.132 0.000 2.114 65 Y HA -0.236 4.315 4.550 0.003 0.000 0.282 65 Y C 2.179 177.974 175.900 -0.175 0.000 1.165 65 Y CA 1.510 59.528 58.100 -0.138 0.000 1.148 65 Y CB -0.300 38.084 38.460 -0.125 0.000 0.972 65 Y HN -0.061 nan 8.280 nan 0.000 0.504 66 I N -1.397 119.131 120.570 -0.070 0.000 2.202 66 I HA -0.288 3.882 4.170 0.001 0.000 0.242 66 I C 2.232 178.230 176.117 -0.198 0.000 1.091 66 I CA 1.107 62.305 61.300 -0.171 0.000 1.368 66 I CB -0.542 37.415 38.000 -0.072 0.000 1.058 66 I HN 0.069 nan 8.210 nan 0.000 0.410 67 V N 0.872 120.622 119.914 -0.273 0.000 2.255 67 V HA -0.315 3.806 4.120 0.001 0.000 0.247 67 V C 2.339 178.151 176.094 -0.469 0.000 1.051 67 V CA 2.087 64.044 62.300 -0.572 0.000 1.018 67 V CB -0.738 30.534 31.823 -0.919 0.000 0.641 67 V HN 0.446 nan 8.190 nan 0.000 0.445 68 E N -0.379 119.596 120.200 -0.375 0.000 2.153 68 E HA -0.250 4.101 4.350 0.001 0.000 0.194 68 E C 2.283 178.738 176.600 -0.241 0.000 0.988 68 E CA 1.155 57.378 56.400 -0.295 0.000 0.811 68 E CB -0.134 29.403 29.700 -0.271 0.000 0.746 68 E HN 0.505 nan 8.360 nan 0.000 0.466 69 K N 0.265 120.486 120.400 -0.299 0.000 2.116 69 K HA -0.024 4.297 4.320 0.001 0.000 0.203 69 K C 1.992 178.693 176.600 0.168 0.000 1.052 69 K CA 0.885 57.075 56.287 -0.162 0.000 0.952 69 K CB 0.067 32.336 32.500 -0.385 0.000 0.729 69 K HN 0.057 nan 8.250 nan 0.000 0.446 70 A N 1.063 124.023 122.820 0.233 0.000 1.975 70 A HA -0.030 4.291 4.320 0.001 0.000 0.215 70 A C 1.900 179.621 177.584 0.229 0.000 1.170 70 A CA 0.474 52.726 52.037 0.358 0.000 0.656 70 A CB -0.230 19.050 19.000 0.468 0.000 0.821 70 A HN 0.212 nan 8.150 nan 0.000 0.449 71 R N 0.052 120.639 120.500 0.147 0.000 2.143 71 R HA -0.167 4.174 4.340 0.001 0.000 0.239 71 R C -0.557 175.823 176.300 0.133 0.000 1.126 71 R CA 2.152 58.355 56.100 0.171 0.000 0.927 71 R CB -1.714 28.611 30.300 0.041 0.000 0.860 71 R HN 0.445 nan 8.270 nan 0.000 0.433 72 P HA -0.136 nan 4.420 nan 0.000 0.220 72 P C 0.269 177.607 177.300 0.064 0.000 1.148 72 P CA 1.441 64.578 63.100 0.061 0.000 0.803 72 P CB -0.031 31.692 31.700 0.039 0.000 0.782 73 K N -1.511 118.931 120.400 0.071 0.000 2.525 73 K HA 0.126 4.447 4.320 0.001 0.000 0.192 73 K C 1.320 177.947 176.600 0.045 0.000 1.029 73 K CA 0.350 56.661 56.287 0.039 0.000 1.029 73 K CB -0.144 32.349 32.500 -0.012 0.000 0.814 73 K HN 0.258 nan 8.250 nan 0.000 0.503 95 S N 0.494 116.073 115.700 -0.201 0.000 2.550 95 S HA 0.697 5.168 4.470 0.001 0.000 0.270 95 S C -1.233 173.157 174.600 -0.350 0.000 1.145 95 S CA -0.565 57.309 58.200 -0.543 0.000 0.852 95 S CB 2.055 64.782 63.200 -0.789 0.000 1.119 95 S HN 0.443 nan 8.310 nan 0.000 0.465 96 T N 1.430 115.724 114.554 -0.434 0.000 2.855 96 T HA 0.823 5.173 4.350 0.001 0.000 0.281 96 T C 0.207 174.775 174.700 -0.220 0.000 1.007 96 T CA -0.478 61.516 62.100 -0.177 0.000 1.009 96 T CB 1.458 70.324 68.868 -0.002 0.000 0.983 96 T HN 1.112 nan 8.240 nan 0.000 0.455 97 G N 0.393 109.120 108.800 -0.121 0.000 2.574 97 G HA2 0.688 4.649 3.960 0.001 0.000 0.299 97 G HA3 0.688 4.649 3.960 0.001 0.000 0.299 97 G C -1.114 173.747 174.900 -0.065 0.000 1.298 97 G CA -0.528 44.495 45.100 -0.128 0.000 0.952 97 G HN 0.758 nan 8.290 nan 0.000 0.477 98 T N -0.807 113.662 114.554 -0.142 0.000 2.843 98 T HA 0.625 4.976 4.350 0.001 0.000 0.302 98 T C -1.979 172.525 174.700 -0.327 0.000 1.232 98 T CA -0.525 61.495 62.100 -0.133 0.000 1.009 98 T CB 1.179 69.950 68.868 -0.161 0.000 1.254 98 T HN 0.440 nan 8.240 nan 0.000 0.504 99 W N 1.521 122.659 121.300 -0.270 0.000 2.736 99 W HA 0.730 5.390 4.660 0.000 0.000 0.335 99 W C -1.251 175.004 176.519 -0.440 0.000 1.059 99 W CA -0.764 56.462 57.345 -0.199 0.000 1.226 99 W CB 1.292 30.725 29.460 -0.045 0.000 1.416 99 W HN 0.434 nan 8.180 nan 0.000 0.505 100 F N 2.502 122.630 119.950 0.297 0.000 2.427 100 F HA 0.610 5.138 4.527 0.002 0.000 0.348 100 F C 0.728 176.675 175.800 0.245 0.000 1.125 100 F CA -1.177 56.952 58.000 0.216 0.000 0.989 100 F CB 0.710 39.794 39.000 0.140 0.000 1.165 100 F HN 0.387 nan 8.300 nan 0.000 0.442 101 A N 3.947 126.968 122.820 0.335 0.000 2.483 101 A HA 0.241 4.561 4.320 0.001 0.000 0.238 101 A C 0.377 178.094 177.584 0.222 0.000 1.070 101 A CA -0.545 51.638 52.037 0.242 0.000 0.770 101 A CB 0.174 19.267 19.000 0.156 0.000 1.008 101 A HN 0.754 nan 8.150 nan 0.000 0.497 102 K N 0.592 121.101 120.400 0.180 0.000 2.484 102 K HA 0.274 4.595 4.320 0.001 0.000 0.280 102 K C 1.190 177.850 176.600 0.100 0.000 1.013 102 K CA 1.143 57.513 56.287 0.138 0.000 1.029 102 K CB 0.131 32.699 32.500 0.114 0.000 0.902 102 K HN 1.448 nan 8.250 nan 0.000 0.481 103 G N 2.687 111.536 108.800 0.082 0.000 2.155 103 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 103 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 103 G C 0.470 175.408 174.900 0.064 0.000 0.983 103 G CA 0.443 45.577 45.100 0.056 0.000 0.676 103 G HN 0.790 nan 8.290 nan 0.000 0.528 104 E N -0.290 119.967 120.200 0.095 0.000 2.472 104 E HA 0.086 4.437 4.350 0.001 0.000 0.196 104 E C 0.192 176.853 176.600 0.101 0.000 1.033 104 E CA 0.211 56.672 56.400 0.103 0.000 0.886 104 E CB 0.565 30.347 29.700 0.136 0.000 0.944 104 E HN 0.554 nan 8.360 nan 0.000 0.492 105 D N 0.091 120.542 120.400 0.085 0.000 2.964 105 D HA 0.030 4.670 4.640 0.001 0.000 0.234 105 D C 0.777 177.084 176.300 0.012 0.000 1.223 105 D CA -0.083 53.958 54.000 0.070 0.000 0.889 105 D CB 1.856 42.711 40.800 0.092 0.000 1.609 105 D HN -0.057 nan 8.370 nan 0.000 0.523 106 S N 2.163 117.853 115.700 -0.017 0.000 2.402 106 S HA -0.105 4.366 4.470 0.001 0.000 0.229 106 S C 1.891 176.418 174.600 -0.121 0.000 1.021 106 S CA 1.008 59.174 58.200 -0.057 0.000 0.974 106 S CB -0.229 62.940 63.200 -0.052 0.000 0.800 106 S HN 0.338 nan 8.310 nan 0.000 0.484 107 V N 2.220 122.002 119.914 -0.219 0.000 2.270 107 V HA -0.097 4.023 4.120 0.001 0.000 0.245 107 V C 2.493 178.466 176.094 -0.202 0.000 1.043 107 V CA 1.947 64.043 62.300 -0.339 0.000 1.014 107 V CB -0.686 30.637 31.823 -0.835 0.000 0.645 107 V HN 0.508 nan 8.190 nan 0.000 0.447 108 I N -0.053 120.440 120.570 -0.128 0.000 2.315 108 I HA -0.184 3.987 4.170 0.001 0.000 0.248 108 I C 2.532 178.628 176.117 -0.035 0.000 1.117 108 I CA 1.327 62.585 61.300 -0.071 0.000 1.404 108 I CB -0.424 37.539 38.000 -0.061 0.000 1.071 108 I HN 0.246 nan 8.210 nan 0.000 0.419 109 S N 0.547 116.230 115.700 -0.028 0.000 2.383 109 S HA -0.224 4.247 4.470 0.001 0.000 0.229 109 S C 2.016 176.597 174.600 -0.031 0.000 1.030 109 S CA 1.307 59.498 58.200 -0.014 0.000 1.002 109 S CB -0.240 62.953 63.200 -0.010 0.000 0.829 109 S HN 0.359 nan 8.310 nan 0.000 0.467 110 K N 0.802 121.166 120.400 -0.060 0.000 2.057 110 K HA -0.040 4.281 4.320 0.001 0.000 0.207 110 K C 1.983 178.538 176.600 -0.075 0.000 1.049 110 K CA 1.228 57.473 56.287 -0.070 0.000 0.931 110 K CB -0.277 32.165 32.500 -0.097 0.000 0.714 110 K HN 0.324 nan 8.250 nan 0.000 0.440 111 I N 0.946 121.466 120.570 -0.084 0.000 2.226 111 I HA -0.270 3.901 4.170 0.001 0.000 0.245 111 I C 2.016 178.138 176.117 0.008 0.000 1.100 111 I CA 1.352 62.603 61.300 -0.082 0.000 1.374 111 I CB -0.186 37.774 38.000 -0.066 0.000 1.057 111 I HN 0.234 nan 8.210 nan 0.000 0.413 112 E N 0.928 121.143 120.200 0.026 0.000 2.058 112 E HA -0.258 4.093 4.350 0.001 0.000 0.194 112 E C 2.157 178.783 176.600 0.043 0.000 0.997 112 E CA 1.335 57.773 56.400 0.063 0.000 0.801 112 E CB -0.055 29.672 29.700 0.045 0.000 0.746 112 E HN 0.411 nan 8.360 nan 0.000 0.450 113 K N 0.432 120.835 120.400 0.006 0.000 2.097 113 K HA -0.149 4.171 4.320 0.001 0.000 0.206 113 K C 2.242 178.864 176.600 0.038 0.000 1.049 113 K CA 0.969 57.258 56.287 0.004 0.000 0.933 113 K CB -0.103 32.392 32.500 -0.008 0.000 0.717 113 K HN -0.016 nan 8.250 nan 0.000 0.442 114 R N 0.875 121.390 120.500 0.025 0.000 2.081 114 R HA -0.128 4.213 4.340 0.001 0.000 0.235 114 R C 2.057 178.465 176.300 0.180 0.000 1.131 114 R CA 1.286 57.405 56.100 0.031 0.000 0.960 114 R CB -0.168 30.008 30.300 -0.205 0.000 0.856 114 R HN -0.004 nan 8.270 nan 0.000 0.436 115 V N 0.974 121.043 119.914 0.259 0.000 2.407 115 V HA -0.228 3.893 4.120 0.001 0.000 0.248 115 V C 2.460 178.670 176.094 0.193 0.000 1.055 115 V CA 1.878 64.313 62.300 0.225 0.000 1.049 115 V CB -0.694 31.239 31.823 0.183 0.000 0.662 115 V HN 0.523 nan 8.190 nan 0.000 0.455 116 A N -0.884 122.067 122.820 0.219 0.000 1.902 116 A HA -0.218 4.103 4.320 0.001 0.000 0.217 116 A C 2.214 179.878 177.584 0.133 0.000 1.181 116 A CA 1.479 53.634 52.037 0.196 0.000 0.623 116 A CB -0.419 18.596 19.000 0.024 0.000 0.818 116 A HN 0.503 nan 8.150 nan 0.000 0.443 117 Q N -0.162 119.708 119.800 0.116 0.000 2.020 117 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 117 Q C 2.474 178.553 176.000 0.131 0.000 0.982 117 Q CA 2.157 58.032 55.803 0.119 0.000 0.838 117 Q CB -1.142 27.674 28.738 0.131 0.000 0.899 117 Q HN 0.751 nan 8.270 nan 0.000 0.423 118 V N -0.935 119.060 119.914 0.135 0.000 2.515 118 V HA -0.120 4.001 4.120 0.001 0.000 0.250 118 V C 2.106 178.219 176.094 0.031 0.000 1.058 118 V CA 2.085 64.447 62.300 0.103 0.000 1.064 118 V CB -1.450 30.398 31.823 0.041 0.000 0.675 118 V HN 0.414 nan 8.190 nan 0.000 0.461 119 T N -3.503 111.058 114.554 0.012 0.000 3.067 119 T HA 0.188 4.539 4.350 0.001 0.000 0.257 119 T C 1.140 175.880 174.700 0.066 0.000 1.105 119 T CA 0.637 62.733 62.100 -0.006 0.000 1.104 119 T CB -0.421 68.396 68.868 -0.086 0.000 0.925 119 T HN 0.469 nan 8.240 nan 0.000 0.498 120 M N -0.010 119.643 119.600 0.088 0.000 2.576 120 M HA -0.127 4.354 4.480 0.001 0.000 0.200 120 M C -0.957 175.409 176.300 0.109 0.000 0.487 120 M CA 0.456 55.813 55.300 0.095 0.000 0.553 120 M CB -1.845 30.807 32.600 0.086 0.000 2.042 120 M HN 0.410 nan 8.290 nan 0.000 0.758 121 I N 0.875 121.530 120.570 0.143 0.000 2.436 121 I HA 0.467 4.638 4.170 0.001 0.000 0.289 121 I C -1.838 174.430 176.117 0.253 0.000 1.010 121 I CA -2.115 59.292 61.300 0.179 0.000 1.098 121 I CB 1.993 40.087 38.000 0.156 0.000 1.266 121 I HN -0.168 nan 8.210 nan 0.000 0.434 122 P HA 0.141 nan 4.420 nan 0.000 0.272 122 P C 0.732 178.003 177.300 -0.048 0.000 1.230 122 P CA -0.269 62.865 63.100 0.058 0.000 0.788 122 P CB 1.162 32.890 31.700 0.047 0.000 0.949 123 L N 0.881 121.943 121.223 -0.267 0.000 2.187 123 L HA -0.195 4.145 4.340 0.001 0.000 0.213 123 L C 2.482 179.260 176.870 -0.153 0.000 1.100 123 L CA 1.475 56.008 54.840 -0.511 0.000 0.765 123 L CB -0.904 40.973 42.059 -0.304 0.000 0.904 123 L HN 0.505 nan 8.230 nan 0.000 0.437 124 E N -0.009 120.176 120.200 -0.025 0.000 2.265 124 E HA -0.228 4.122 4.350 0.001 0.000 0.196 124 E C 1.048 177.713 176.600 0.108 0.000 0.996 124 E CA 1.311 57.733 56.400 0.037 0.000 0.832 124 E CB -0.477 29.239 29.700 0.027 0.000 0.756 124 E HN 0.499 nan 8.360 nan 0.000 0.491 125 N N 0.345 119.168 118.700 0.205 0.000 2.467 125 N HA 0.011 4.752 4.740 0.001 0.000 0.184 125 N C -0.136 175.619 175.510 0.409 0.000 1.106 125 N CA 0.327 53.551 53.050 0.289 0.000 0.892 125 N CB -0.083 38.583 38.487 0.297 0.000 0.969 125 N HN 0.414 nan 8.380 nan 0.000 0.454 126 H N 0.398 119.562 119.070 0.158 0.000 2.487 126 H HA 0.209 4.767 4.556 0.003 0.000 0.333 126 H C 0.120 175.590 175.328 0.237 0.000 1.114 126 H CA -0.551 55.621 56.048 0.206 0.000 1.310 126 H CB 1.383 31.233 29.762 0.146 0.000 1.462 126 H HN 0.114 nan 8.280 nan 0.000 0.516 127 E N 1.098 121.569 120.200 0.451 0.000 2.405 127 E HA 0.135 4.486 4.350 0.001 0.000 0.253 127 E C 0.738 177.603 176.600 0.441 0.000 1.257 127 E CA -0.654 56.010 56.400 0.439 0.000 0.960 127 E CB 0.615 30.688 29.700 0.622 0.000 1.077 127 E HN 0.667 nan 8.360 nan 0.000 0.512 128 G N 0.016 109.119 108.800 0.505 0.000 2.631 128 G HA2 0.195 4.156 3.960 0.001 0.000 0.271 128 G HA3 0.195 4.156 3.960 0.001 0.000 0.271 128 G C -0.804 174.419 174.900 0.539 0.000 1.302 128 G CA -0.497 44.930 45.100 0.544 0.000 1.002 128 G HN 0.240 nan 8.290 nan 0.000 0.519 129 L N -0.109 121.353 121.223 0.398 0.000 2.261 129 L HA 0.303 4.644 4.340 0.001 0.000 0.289 129 L C 0.522 177.341 176.870 -0.086 0.000 1.059 129 L CA -0.246 54.695 54.840 0.168 0.000 0.816 129 L CB 1.147 43.324 42.059 0.197 0.000 1.191 129 L HN 0.559 nan 8.230 nan 0.000 0.431 130 Q N 3.957 123.400 119.800 -0.596 0.000 2.279 130 Q HA 0.428 4.769 4.340 0.001 0.000 0.256 130 Q C -1.506 174.213 176.000 -0.468 0.000 0.937 130 Q CA -0.497 54.655 55.803 -1.085 0.000 0.933 130 Q CB 1.292 29.193 28.738 -1.394 0.000 1.189 130 Q HN 0.563 nan 8.270 nan 0.000 0.417 131 V N 6.062 125.790 119.914 -0.309 0.000 2.448 131 V HA 0.467 4.588 4.120 0.001 0.000 0.295 131 V C -0.269 175.764 176.094 -0.102 0.000 1.025 131 V CA -0.664 61.608 62.300 -0.046 0.000 0.859 131 V CB 1.617 33.586 31.823 0.243 0.000 0.988 131 V HN 0.730 nan 8.190 nan 0.000 0.431 132 L N 4.312 125.478 121.223 -0.095 0.000 2.362 132 L HA 0.593 4.933 4.340 0.001 0.000 0.271 132 L C -0.508 176.143 176.870 -0.365 0.000 1.002 132 L CA -0.590 54.080 54.840 -0.283 0.000 0.818 132 L CB 2.045 43.851 42.059 -0.421 0.000 1.298 132 L HN 0.692 nan 8.230 nan 0.000 0.420 133 H N 2.486 121.064 119.070 -0.820 0.000 2.539 133 H HA 0.353 4.910 4.556 0.001 0.000 0.332 133 H C -1.495 173.200 175.328 -1.056 0.000 1.031 133 H CA -0.646 54.668 56.048 -1.223 0.000 1.206 133 H CB 1.248 29.928 29.762 -1.804 0.000 1.446 133 H HN 0.440 nan 8.280 nan 0.000 0.496 134 Y N 3.454 123.296 120.300 -0.762 0.000 2.304 134 Y HA 0.160 4.710 4.550 0.001 0.000 0.328 134 Y C 0.327 175.784 175.900 -0.738 0.000 1.123 134 Y CA 0.043 57.766 58.100 -0.629 0.000 1.218 134 Y CB 0.823 39.129 38.460 -0.257 0.000 1.207 134 Y HN 0.685 nan 8.280 nan 0.000 0.495 139 K N 2.158 122.610 120.400 0.087 0.000 2.435 139 K HA 0.450 4.771 4.320 0.001 0.000 0.251 139 K C -1.600 175.073 176.600 0.122 0.000 0.954 139 K CA -1.091 55.251 56.287 0.091 0.000 0.820 139 K CB 1.529 34.065 32.500 0.059 0.000 1.292 139 K HN 0.644 nan 8.250 nan 0.000 0.436 140 Y N 2.217 122.524 120.300 0.012 0.000 2.605 140 Y HA 0.032 4.583 4.550 0.001 0.000 0.336 140 Y C -0.801 175.101 175.900 0.004 0.000 1.111 140 Y CA 0.336 58.438 58.100 0.004 0.000 1.422 140 Y CB 0.359 38.809 38.460 -0.016 0.000 1.193 140 Y HN 0.472 nan 8.280 nan 0.000 0.526 141 E N 8.790 128.721 120.200 -0.447 0.000 2.580 141 E HA 0.233 4.584 4.350 0.001 0.000 0.248 141 E C -2.678 173.655 176.600 -0.445 0.000 1.018 141 E CA -2.162 53.998 56.400 -0.399 0.000 0.775 141 E CB 0.832 30.447 29.700 -0.142 0.000 1.378 141 E HN 0.475 nan 8.360 nan 0.000 0.401 142 P HA 0.002 nan 4.420 nan 0.000 0.271 142 P C -0.759 176.303 177.300 -0.396 0.000 1.216 142 P CA 0.315 63.059 63.100 -0.593 0.000 0.776 142 P CB 0.689 32.066 31.700 -0.538 0.000 0.881 143 H N 0.274 118.999 119.070 -0.574 0.000 2.990 143 H HA 0.395 4.952 4.556 0.001 0.000 0.336 143 H C -1.503 173.376 175.328 -0.749 0.000 1.306 143 H CA -0.806 54.937 56.048 -0.508 0.000 1.118 143 H CB 0.305 29.881 29.762 -0.311 0.000 1.856 143 H HN 0.218 nan 8.280 nan 0.000 0.538 144 Y N 0.264 120.416 120.300 -0.247 0.000 2.387 144 Y HA 0.175 4.725 4.550 0.001 0.000 0.336 144 Y C 0.762 176.502 175.900 -0.267 0.000 1.067 144 Y CA -0.377 57.462 58.100 -0.434 0.000 1.114 144 Y CB 1.323 39.196 38.460 -0.979 0.000 1.208 144 Y HN 0.621 nan 8.280 nan 0.000 0.458 145 D N 0.412 120.873 120.400 0.102 0.000 2.289 145 D HA -0.064 4.577 4.640 0.001 0.000 0.207 145 D C 0.026 176.080 176.300 -0.411 0.000 0.966 145 D CA 0.665 54.660 54.000 -0.009 0.000 0.868 145 D CB -0.173 40.817 40.800 0.316 0.000 0.943 145 D HN 0.483 nan 8.370 nan 0.000 0.514 146 Y N -0.307 119.860 120.300 -0.222 0.000 2.426 146 Y HA 0.328 4.879 4.550 0.001 0.000 0.344 146 Y C -0.143 175.408 175.900 -0.583 0.000 1.256 146 Y CA -1.334 56.539 58.100 -0.379 0.000 1.451 146 Y CB -0.226 38.126 38.460 -0.180 0.000 1.342 146 Y HN -0.314 nan 8.280 nan 0.000 0.600 147 F N 2.183 122.148 119.950 0.024 0.000 2.420 147 F HA 0.228 4.755 4.527 0.001 0.000 0.352 147 F C 1.342 177.127 175.800 -0.026 0.000 1.108 147 F CA -0.306 57.648 58.000 -0.077 0.000 1.162 147 F CB 0.607 39.575 39.000 -0.054 0.000 1.118 147 F HN 0.629 nan 8.300 nan 0.000 0.510 148 H N -0.047 119.195 119.070 0.287 0.000 2.470 148 H HA -0.055 4.502 4.556 0.002 0.000 0.289 148 H C 0.213 175.630 175.328 0.147 0.000 1.033 148 H CA 0.831 57.003 56.048 0.206 0.000 1.331 148 H CB 0.172 30.017 29.762 0.139 0.000 1.414 148 H HN 0.425 nan 8.280 nan 0.000 0.545 149 D N 0.845 121.386 120.400 0.236 0.000 2.317 149 D HA 0.092 4.733 4.640 0.001 0.000 0.234 149 D C -1.757 174.592 176.300 0.080 0.000 1.112 149 D CA -2.366 51.708 54.000 0.124 0.000 0.840 149 D CB 1.839 42.682 40.800 0.072 0.000 1.078 149 D HN -0.029 nan 8.370 nan 0.000 0.486 150 P HA -0.132 nan 4.420 nan 0.000 0.219 150 P C 1.494 178.802 177.300 0.014 0.000 1.146 150 P CA 0.476 63.606 63.100 0.050 0.000 0.808 150 P CB 0.400 32.126 31.700 0.042 0.000 0.779 151 V N 0.087 119.996 119.914 -0.007 0.000 2.490 151 V HA -0.195 3.926 4.120 0.001 0.000 0.250 151 V C 1.837 177.864 176.094 -0.113 0.000 1.061 151 V CA 1.720 64.009 62.300 -0.019 0.000 1.064 151 V CB -1.138 30.677 31.823 -0.015 0.000 0.670 151 V HN 0.190 nan 8.190 nan 0.000 0.461 152 N N 0.518 119.051 118.700 -0.278 0.000 2.494 152 N HA 0.056 4.796 4.740 0.001 0.000 0.182 152 N C 1.178 176.179 175.510 -0.849 0.000 1.076 152 N CA 1.076 53.663 53.050 -0.772 0.000 0.908 152 N CB 0.108 38.078 38.487 -0.862 0.000 0.967 152 N HN 0.507 nan 8.380 nan 0.000 0.449 153 A N 0.137 122.815 122.820 -0.238 0.000 2.713 153 A HA 0.518 4.839 4.320 0.001 0.000 0.296 153 A C 1.013 178.674 177.584 0.130 0.000 1.255 153 A CA -0.511 51.545 52.037 0.033 0.000 0.955 153 A CB -0.325 18.782 19.000 0.179 0.000 1.149 153 A HN 0.148 nan 8.150 nan 0.000 0.538 154 G N 0.234 109.166 108.800 0.220 0.000 2.651 154 G HA2 0.410 4.371 3.960 0.001 0.000 0.260 154 G HA3 0.410 4.371 3.960 0.001 0.000 0.260 154 G C -0.817 174.129 174.900 0.076 0.000 1.216 154 G CA -0.892 44.294 45.100 0.143 0.000 0.913 154 G HN 0.117 nan 8.290 nan 0.000 0.535 155 P HA -0.146 nan 4.420 nan 0.000 0.216 155 P C 1.124 178.361 177.300 -0.105 0.000 1.150 155 P CA 1.442 64.524 63.100 -0.029 0.000 0.843 155 P CB 0.189 31.870 31.700 -0.032 0.000 0.787 156 E N -0.935 119.127 120.200 -0.230 0.000 2.160 156 E HA -0.187 4.164 4.350 0.001 0.000 0.195 156 E C 1.741 178.082 176.600 -0.432 0.000 0.991 156 E CA 0.910 57.088 56.400 -0.370 0.000 0.810 156 E CB -0.537 28.842 29.700 -0.535 0.000 0.742 156 E HN 0.557 nan 8.360 nan 0.000 0.466 157 H N -1.087 117.910 119.070 -0.123 0.000 2.539 157 H HA 0.231 4.788 4.556 0.001 0.000 0.269 157 H C 1.242 176.399 175.328 -0.285 0.000 0.980 157 H CA 0.738 56.669 56.048 -0.194 0.000 1.152 157 H CB 1.035 30.680 29.762 -0.196 0.000 1.407 157 H HN 0.329 nan 8.280 nan 0.000 0.564 158 G N 0.731 109.486 108.800 -0.075 0.000 2.132 158 G HA2 -0.145 3.815 3.960 0.001 0.000 0.228 158 G HA3 -0.145 3.815 3.960 0.001 0.000 0.228 158 G C 0.863 175.861 174.900 0.164 0.000 1.000 158 G CA 0.381 45.467 45.100 -0.024 0.000 0.693 158 G HN 0.888 nan 8.290 nan 0.000 0.515 159 G N -0.933 107.971 108.800 0.173 0.000 2.641 159 G HA2 -0.012 3.948 3.960 0.001 0.000 0.254 159 G HA3 -0.012 3.948 3.960 0.001 0.000 0.254 159 G C 0.109 175.222 174.900 0.356 0.000 1.315 159 G CA 0.388 45.615 45.100 0.213 0.000 0.907 159 G HN 1.082 nan 8.290 nan 0.000 0.572 160 Q N 0.524 120.482 119.800 0.264 0.000 2.432 160 Q HA 0.207 4.548 4.340 0.001 0.000 0.264 160 Q C 1.176 177.264 176.000 0.147 0.000 1.035 160 Q CA 0.226 56.181 55.803 0.254 0.000 0.908 160 Q CB 0.332 29.153 28.738 0.139 0.000 1.280 160 Q HN 0.529 nan 8.270 nan 0.000 0.455 161 R N 0.553 121.018 120.500 -0.058 0.000 2.491 161 R HA 0.088 4.429 4.340 0.001 0.000 0.283 161 R C 0.847 177.097 176.300 -0.083 0.000 1.072 161 R CA -0.135 55.777 56.100 -0.313 0.000 1.048 161 R CB 0.706 30.747 30.300 -0.431 0.000 0.983 161 R HN 0.417 nan 8.270 nan 0.000 0.450 162 V N 3.562 123.433 119.914 -0.072 0.000 3.219 162 V HA 0.164 4.285 4.120 0.001 0.000 0.240 162 V C -0.219 175.817 176.094 -0.097 0.000 1.222 162 V CA 0.608 62.914 62.300 0.010 0.000 1.181 162 V CB 1.224 33.094 31.823 0.080 0.000 0.941 162 V HN 0.371 nan 8.190 nan 0.000 0.471 163 V N 0.819 120.585 119.914 -0.246 0.000 2.656 163 V HA 0.546 4.667 4.120 0.001 0.000 0.307 163 V C -0.445 175.375 176.094 -0.457 0.000 1.051 163 V CA -0.350 61.652 62.300 -0.496 0.000 0.893 163 V CB 1.878 33.335 31.823 -0.610 0.000 0.999 163 V HN 0.353 nan 8.190 nan 0.000 0.426 164 T N 5.834 119.950 114.554 -0.731 0.000 2.779 164 T HA 0.554 4.905 4.350 0.001 0.000 0.280 164 T C -0.369 173.885 174.700 -0.745 0.000 0.987 164 T CA -0.452 61.189 62.100 -0.765 0.000 0.966 164 T CB 1.070 69.298 68.868 -1.067 0.000 0.933 164 T HN 0.364 nan 8.240 nan 0.000 0.442 165 M N 3.903 123.149 119.600 -0.591 0.000 2.101 165 M HA 0.397 4.878 4.480 0.001 0.000 0.340 165 M C -1.076 174.928 176.300 -0.494 0.000 1.057 165 M CA -0.920 54.068 55.300 -0.519 0.000 0.984 165 M CB 1.319 33.624 32.600 -0.492 0.000 1.560 165 M HN 0.396 nan 8.290 nan 0.000 0.435 166 L N 5.870 126.828 121.223 -0.442 0.000 2.276 166 L HA 0.551 4.892 4.340 0.001 0.000 0.286 166 L C -1.138 175.380 176.870 -0.586 0.000 1.024 166 L CA 0.050 54.612 54.840 -0.463 0.000 0.826 166 L CB 0.994 42.834 42.059 -0.364 0.000 1.211 166 L HN 0.695 nan 8.230 nan 0.000 0.422 167 M N 5.755 125.084 119.600 -0.451 0.000 2.088 167 M HA 0.357 4.838 4.480 0.001 0.000 0.346 167 M C -1.229 174.906 176.300 -0.276 0.000 1.111 167 M CA -0.322 54.788 55.300 -0.318 0.000 1.017 167 M CB 0.920 33.455 32.600 -0.107 0.000 1.568 167 M HN 0.364 nan 8.290 nan 0.000 0.445 168 Y N 3.823 124.149 120.300 0.044 0.000 2.436 168 Y HA 0.145 4.696 4.550 0.002 0.000 0.343 168 Y C 0.874 176.826 175.900 0.087 0.000 1.008 168 Y CA -0.218 57.924 58.100 0.070 0.000 1.241 168 Y CB 0.110 38.602 38.460 0.054 0.000 1.153 168 Y HN 0.655 nan 8.280 nan 0.000 0.521 169 L N 2.197 123.570 121.223 0.250 0.000 2.529 169 L HA 0.117 4.458 4.340 0.001 0.000 0.223 169 L C 0.512 177.474 176.870 0.153 0.000 1.113 169 L CA 0.311 55.256 54.840 0.175 0.000 0.861 169 L CB -0.167 41.994 42.059 0.170 0.000 1.012 169 L HN 0.686 nan 8.230 nan 0.000 0.461 170 T N -4.601 110.080 114.554 0.211 0.000 2.883 170 T HA 0.373 4.723 4.350 0.001 0.000 0.301 170 T C -0.256 174.518 174.700 0.123 0.000 1.158 170 T CA -0.604 61.588 62.100 0.154 0.000 1.007 170 T CB 2.093 71.087 68.868 0.211 0.000 1.186 170 T HN -0.252 nan 8.240 nan 0.000 0.499 171 T N 1.820 116.415 114.554 0.068 0.000 2.806 171 T HA 0.549 4.899 4.350 0.001 0.000 0.290 171 T C -0.233 174.474 174.700 0.013 0.000 0.966 171 T CA -0.456 61.654 62.100 0.017 0.000 1.060 171 T CB 0.752 69.619 68.868 -0.002 0.000 0.927 171 T HN 0.593 nan 8.240 nan 0.000 0.485 172 V N 3.881 123.778 119.914 -0.029 0.000 2.384 172 V HA 0.241 4.361 4.120 0.001 0.000 0.287 172 V C 1.444 177.501 176.094 -0.062 0.000 1.020 172 V CA -0.547 61.737 62.300 -0.027 0.000 0.850 172 V CB 1.476 33.277 31.823 -0.036 0.000 0.987 172 V HN 0.973 nan 8.190 nan 0.000 0.436 173 E N 3.466 123.640 120.200 -0.043 0.000 2.077 173 E HA -0.098 4.253 4.350 0.001 0.000 0.193 173 E C 0.636 177.189 176.600 -0.079 0.000 0.989 173 E CA 1.058 57.422 56.400 -0.060 0.000 0.800 173 E CB 0.437 30.115 29.700 -0.037 0.000 0.746 173 E HN 0.768 nan 8.360 nan 0.000 0.452 174 E N -1.401 118.764 120.200 -0.059 0.000 2.290 174 E HA 0.415 4.766 4.350 0.001 0.000 0.274 174 E C -0.511 176.061 176.600 -0.047 0.000 0.889 174 E CA 0.041 56.405 56.400 -0.059 0.000 0.760 174 E CB 1.630 31.305 29.700 -0.043 0.000 1.206 174 E HN 0.348 nan 8.360 nan 0.000 0.419 175 G N 2.050 110.823 108.800 -0.046 0.000 2.645 175 G HA2 -0.063 3.898 3.960 0.001 0.000 0.239 175 G HA3 -0.063 3.898 3.960 0.001 0.000 0.239 175 G C 0.765 175.630 174.900 -0.058 0.000 1.331 175 G CA 0.065 45.142 45.100 -0.037 0.000 0.890 175 G HN 1.638 nan 8.290 nan 0.000 0.572 176 G N -1.478 107.280 108.800 -0.070 0.000 2.184 176 G HA2 -0.119 3.841 3.960 0.001 0.000 0.264 176 G HA3 -0.119 3.841 3.960 0.001 0.000 0.264 176 G C 0.297 175.131 174.900 -0.109 0.000 0.975 176 G CA 1.689 46.717 45.100 -0.120 0.000 0.642 176 G HN 1.494 nan 8.290 nan 0.000 0.536 177 E N 1.112 121.278 120.200 -0.055 0.000 2.398 177 E HA 0.457 4.807 4.350 0.001 0.000 0.263 177 E C 0.626 177.224 176.600 -0.003 0.000 1.046 177 E CA 0.574 56.964 56.400 -0.016 0.000 0.908 177 E CB 0.443 30.194 29.700 0.086 0.000 0.963 177 E HN 0.181 nan 8.360 nan 0.000 0.431 178 T N 1.734 116.315 114.554 0.044 0.000 2.794 178 T HA 0.289 4.640 4.350 0.001 0.000 0.296 178 T C -0.491 174.193 174.700 -0.027 0.000 0.949 178 T CA -0.540 61.594 62.100 0.057 0.000 1.101 178 T CB 0.642 69.587 68.868 0.128 0.000 0.905 178 T HN 0.215 nan 8.240 nan 0.000 0.516 179 V N 5.480 125.367 119.914 -0.045 0.000 2.555 179 V HA 0.643 4.763 4.120 0.001 0.000 0.302 179 V C -1.327 174.703 176.094 -0.106 0.000 1.038 179 V CA -1.006 61.220 62.300 -0.123 0.000 0.887 179 V CB 1.373 33.067 31.823 -0.215 0.000 0.991 179 V HN 0.753 nan 8.190 nan 0.000 0.434 180 L N 9.078 130.205 121.223 -0.161 0.000 2.384 180 L HA 0.525 4.866 4.340 0.001 0.000 0.261 180 L C -1.682 175.111 176.870 -0.129 0.000 1.024 180 L CA -1.077 53.668 54.840 -0.158 0.000 0.899 180 L CB 1.857 43.786 42.059 -0.217 0.000 1.243 180 L HN 0.490 nan 8.230 nan 0.000 0.449 181 P HA -0.019 nan 4.420 nan 0.000 0.229 181 P C 0.380 177.648 177.300 -0.053 0.000 1.160 181 P CA 0.844 63.903 63.100 -0.068 0.000 0.777 181 P CB 0.449 32.143 31.700 -0.010 0.000 0.814 182 N N -0.403 118.271 118.700 -0.044 0.000 2.230 182 N HA 0.166 4.907 4.740 0.001 0.000 0.202 182 N C 0.601 176.103 175.510 -0.013 0.000 1.119 182 N CA -0.114 52.931 53.050 -0.008 0.000 0.851 182 N CB -0.023 38.486 38.487 0.036 0.000 0.990 182 N HN 0.091 nan 8.380 nan 0.000 0.497 183 A N 0.497 123.286 122.820 -0.051 0.000 2.386 183 A HA 0.116 4.436 4.320 0.001 0.000 0.248 183 A C 1.457 179.012 177.584 -0.049 0.000 1.082 183 A CA -0.340 51.662 52.037 -0.058 0.000 0.789 183 A CB 0.593 19.526 19.000 -0.112 0.000 1.025 183 A HN 0.332 nan 8.150 nan 0.000 0.490 184 E N 0.548 120.730 120.200 -0.030 0.000 2.072 184 E HA -0.151 4.200 4.350 0.001 0.000 0.191 184 E C 0.095 176.669 176.600 -0.044 0.000 0.985 184 E CA 0.959 57.348 56.400 -0.018 0.000 0.801 184 E CB 0.033 29.741 29.700 0.013 0.000 0.750 184 E HN 0.651 nan 8.360 nan 0.000 0.452 185 Q N 1.595 121.353 119.800 -0.070 0.000 2.398 185 Q HA 0.213 4.554 4.340 0.001 0.000 0.251 185 Q C -1.101 174.812 176.000 -0.145 0.000 0.999 185 Q CA -0.117 55.632 55.803 -0.090 0.000 0.874 185 Q CB 1.724 30.412 28.738 -0.084 0.000 1.215 185 Q HN 0.113 nan 8.270 nan 0.000 0.470 186 K N 0.785 121.097 120.400 -0.146 0.000 2.154 186 K HA 0.267 4.588 4.320 0.001 0.000 0.264 186 K C 0.365 176.799 176.600 -0.276 0.000 1.008 186 K CA -0.434 55.728 56.287 -0.207 0.000 0.937 186 K CB 0.965 33.367 32.500 -0.164 0.000 1.002 186 K HN 0.377 nan 8.250 nan 0.000 0.469 187 V N -0.955 118.686 119.914 -0.455 0.000 3.003 187 V HA 0.468 4.589 4.120 0.001 0.000 0.305 187 V C 0.123 175.970 176.094 -0.412 0.000 1.078 187 V CA -0.204 61.703 62.300 -0.654 0.000 1.083 187 V CB 1.459 32.305 31.823 -1.627 0.000 1.039 187 V HN 0.790 nan 8.190 nan 0.000 0.481 188 T N 1.403 115.827 114.554 -0.216 0.000 2.853 188 T HA 0.730 5.080 4.350 0.001 0.000 0.311 188 T C -0.096 174.719 174.700 0.193 0.000 1.307 188 T CA 0.973 63.067 62.100 -0.011 0.000 1.019 188 T CB 1.006 69.861 68.868 -0.021 0.000 1.264 188 T HN 2.674 nan 8.240 nan 0.000 0.497 189 G N 2.551 111.450 108.800 0.165 0.000 2.587 189 G HA2 -0.048 3.913 3.960 0.001 0.000 0.212 189 G HA3 -0.048 3.913 3.960 0.001 0.000 0.212 189 G C -0.680 174.316 174.900 0.161 0.000 1.327 189 G CA 0.093 45.283 45.100 0.151 0.000 0.898 189 G HN 1.018 nan 8.290 nan 0.000 0.551 190 D N 0.309 120.745 120.400 0.060 0.000 2.399 190 D HA 0.515 5.156 4.640 0.001 0.000 0.241 190 D C 1.509 177.711 176.300 -0.164 0.000 1.133 190 D CA 2.121 56.105 54.000 -0.027 0.000 0.890 190 D CB 0.346 41.117 40.800 -0.048 0.000 1.201 190 D HN 2.086 nan 8.370 nan 0.000 0.432 191 G N 1.752 110.419 108.800 -0.222 0.000 2.175 191 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 191 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 191 G C -0.273 174.279 174.900 -0.580 0.000 0.982 191 G CA 0.032 44.862 45.100 -0.449 0.000 0.641 191 G HN 0.450 nan 8.290 nan 0.000 0.527 192 W N 1.861 123.126 121.300 -0.060 0.000 2.587 192 W HA 0.643 5.304 4.660 0.001 0.000 0.324 192 W C 0.886 177.361 176.519 -0.073 0.000 1.040 192 W CA -0.479 56.822 57.345 -0.073 0.000 1.222 192 W CB 1.504 30.919 29.460 -0.075 0.000 1.381 192 W HN 0.437 nan 8.180 nan 0.000 0.483 193 S N 1.068 116.866 115.700 0.163 0.000 2.584 193 S HA 0.037 4.507 4.470 0.001 0.000 0.270 193 S C 0.983 175.606 174.600 0.037 0.000 1.346 193 S CA -0.333 57.902 58.200 0.058 0.000 1.018 193 S CB 1.271 64.480 63.200 0.014 0.000 0.899 193 S HN 0.591 nan 8.310 nan 0.000 0.542 194 E N 0.188 120.388 120.200 -0.001 0.000 2.204 194 E HA -0.124 4.227 4.350 0.001 0.000 0.195 194 E C 2.109 178.660 176.600 -0.082 0.000 0.990 194 E CA 0.993 57.376 56.400 -0.029 0.000 0.821 194 E CB -0.641 29.044 29.700 -0.025 0.000 0.750 194 E HN 0.814 nan 8.360 nan 0.000 0.477 195 c N 0.775 119.310 118.600 -0.108 0.000 2.429 195 c HA -0.049 4.521 4.570 0.001 0.000 0.277 195 c C 2.855 176.788 174.090 -0.262 0.000 1.262 195 c CA 1.289 57.483 56.329 -0.225 0.000 1.733 195 c CB -0.929 41.444 42.510 -0.229 0.000 2.010 195 c HN 0.451 nan 8.230 nan 0.000 0.483 196 A N 0.128 122.860 122.820 -0.146 0.000 1.972 196 A HA -0.147 4.174 4.320 0.001 0.000 0.219 196 A C 2.182 179.630 177.584 -0.227 0.000 1.169 196 A CA 1.680 53.631 52.037 -0.144 0.000 0.635 196 A CB -0.602 18.439 19.000 0.068 0.000 0.810 196 A HN 0.780 nan 8.150 nan 0.000 0.446 197 K N -0.464 119.838 120.400 -0.164 0.000 2.515 197 K HA -0.043 4.278 4.320 0.001 0.000 0.196 197 K C 1.839 178.331 176.600 -0.179 0.000 1.038 197 K CA 0.629 56.809 56.287 -0.177 0.000 0.967 197 K CB -0.097 32.347 32.500 -0.092 0.000 0.780 197 K HN 0.437 nan 8.250 nan 0.000 0.483 198 R N 0.133 120.516 120.500 -0.196 0.000 2.193 198 R HA -0.062 4.279 4.340 0.001 0.000 0.229 198 R C 1.187 177.385 176.300 -0.169 0.000 1.110 198 R CA 0.944 56.938 56.100 -0.177 0.000 0.988 198 R CB 0.049 30.211 30.300 -0.230 0.000 0.871 198 R HN 0.219 nan 8.270 nan 0.000 0.458 199 G N -0.402 108.269 108.800 -0.216 0.000 2.677 199 G HA2 0.306 4.267 3.960 0.001 0.000 0.283 199 G HA3 0.306 4.267 3.960 0.001 0.000 0.283 199 G C -1.833 172.897 174.900 -0.283 0.000 1.221 199 G CA -0.922 44.054 45.100 -0.206 0.000 0.851 199 G HN 0.036 nan 8.290 nan 0.000 0.504 200 L N 1.113 122.179 121.223 -0.262 0.000 2.410 200 L HA 0.722 5.063 4.340 0.001 0.000 0.273 200 L C 0.393 177.055 176.870 -0.347 0.000 1.152 200 L CA 0.220 54.869 54.840 -0.319 0.000 0.855 200 L CB 0.494 42.403 42.059 -0.250 0.000 1.129 200 L HN 1.048 nan 8.230 nan 0.000 0.463 201 A N 4.672 127.193 122.820 -0.498 0.000 2.423 201 A HA 0.844 5.165 4.320 0.001 0.000 0.304 201 A C -1.381 176.077 177.584 -0.210 0.000 1.104 201 A CA -0.628 51.175 52.037 -0.390 0.000 0.757 201 A CB 1.849 20.571 19.000 -0.463 0.000 1.313 201 A HN 0.539 nan 8.150 nan 0.000 0.423 202 V N 2.582 122.516 119.914 0.033 0.000 2.487 202 V HA 0.329 4.449 4.120 0.001 0.000 0.298 202 V C -0.402 175.741 176.094 0.082 0.000 1.028 202 V CA -1.003 61.381 62.300 0.140 0.000 0.860 202 V CB 1.713 33.609 31.823 0.122 0.000 0.991 202 V HN 0.838 nan 8.190 nan 0.000 0.427 203 K N 4.772 125.208 120.400 0.059 0.000 2.298 203 K HA 0.317 4.638 4.320 0.001 0.000 0.280 203 K C -2.594 173.683 176.600 -0.538 0.000 1.032 203 K CA -1.834 54.337 56.287 -0.194 0.000 0.958 203 K CB 1.078 33.423 32.500 -0.258 0.000 0.978 203 K HN 0.331 nan 8.250 nan 0.000 0.472 204 P HA 0.223 nan 4.420 nan 0.000 0.273 204 P C -0.537 176.551 177.300 -0.353 0.000 1.319 204 P CA 0.168 62.777 63.100 -0.818 0.000 0.885 204 P CB 0.096 31.571 31.700 -0.375 0.000 1.015 205 I N 2.767 123.177 120.570 -0.267 0.000 2.406 205 I HA 0.268 4.439 4.170 0.001 0.000 0.290 205 I C 0.791 176.959 176.117 0.084 0.000 0.999 205 I CA -1.207 60.061 61.300 -0.053 0.000 1.124 205 I CB 1.725 39.701 38.000 -0.039 0.000 1.289 205 I HN 0.126 nan 8.210 nan 0.000 0.441 206 K N 4.991 125.441 120.400 0.084 0.000 2.440 206 K HA 0.051 4.372 4.320 0.001 0.000 0.275 206 K C 1.066 177.741 176.600 0.126 0.000 1.082 206 K CA 1.410 57.765 56.287 0.113 0.000 1.135 206 K CB -0.020 32.522 32.500 0.069 0.000 0.864 206 K HN 0.983 nan 8.250 nan 0.000 0.479 207 G N 3.277 112.171 108.800 0.158 0.000 2.234 207 G HA2 -0.208 3.752 3.960 0.001 0.000 0.235 207 G HA3 -0.208 3.752 3.960 0.001 0.000 0.235 207 G C -0.298 174.727 174.900 0.208 0.000 0.997 207 G CA 0.083 45.275 45.100 0.154 0.000 0.623 207 G HN 0.692 nan 8.290 nan 0.000 0.514 208 D N 1.085 121.631 120.400 0.243 0.000 2.362 208 D HA 0.632 5.273 4.640 0.001 0.000 0.242 208 D C 0.484 176.910 176.300 0.210 0.000 1.132 208 D CA 1.098 55.259 54.000 0.267 0.000 0.907 208 D CB 1.421 42.399 40.800 0.297 0.000 1.195 208 D HN 0.889 nan 8.370 nan 0.000 0.429 209 A N 1.648 124.511 122.820 0.072 0.000 2.359 209 A HA 0.473 4.793 4.320 0.001 0.000 0.303 209 A C -1.093 176.405 177.584 -0.144 0.000 1.066 209 A CA -0.714 51.211 52.037 -0.186 0.000 0.730 209 A CB 0.900 19.589 19.000 -0.519 0.000 1.211 209 A HN 0.415 nan 8.150 nan 0.000 0.439 210 L N 3.318 124.449 121.223 -0.153 0.000 2.281 210 L HA 0.635 4.975 4.340 0.001 0.000 0.285 210 L C -0.084 176.712 176.870 -0.123 0.000 1.074 210 L CA -0.060 54.759 54.840 -0.035 0.000 0.817 210 L CB 0.812 42.920 42.059 0.081 0.000 1.168 210 L HN 0.764 nan 8.230 nan 0.000 0.434 211 M N 7.046 126.605 119.600 -0.067 0.000 2.149 211 M HA 0.506 4.987 4.480 0.001 0.000 0.342 211 M C -1.659 174.669 176.300 0.048 0.000 1.068 211 M CA -0.615 54.599 55.300 -0.143 0.000 0.991 211 M CB 0.731 33.242 32.600 -0.149 0.000 1.596 211 M HN 0.656 nan 8.290 nan 0.000 0.439 212 F N 2.869 122.722 119.950 -0.161 0.000 2.599 212 F HA 0.663 5.191 4.527 0.002 0.000 0.311 212 F C -2.294 173.456 175.800 -0.083 0.000 1.076 212 F CA -1.166 56.806 58.000 -0.048 0.000 0.937 212 F CB 0.885 39.832 39.000 -0.088 0.000 1.282 212 F HN 0.405 nan 8.300 nan 0.000 0.460 213 Y N 0.925 121.355 120.300 0.216 0.000 2.330 213 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 213 Y C 1.092 177.149 175.900 0.262 0.000 1.036 213 Y CA -0.238 57.950 58.100 0.147 0.000 1.125 213 Y CB 2.080 40.646 38.460 0.177 0.000 1.194 213 Y HN 0.801 nan 8.280 nan 0.000 0.469 214 S N 2.492 118.383 115.700 0.319 0.000 2.501 214 S HA 0.237 4.708 4.470 0.001 0.000 0.220 214 S C 0.201 175.005 174.600 0.340 0.000 0.997 214 S CA 0.145 58.598 58.200 0.421 0.000 0.919 214 S CB 0.021 63.447 63.200 0.377 0.000 0.778 214 S HN 0.396 nan 8.310 nan 0.000 0.523 215 L N 1.418 122.792 121.223 0.252 0.000 2.333 215 L HA 0.484 4.825 4.340 0.001 0.000 0.269 215 L C -0.149 176.816 176.870 0.159 0.000 1.010 215 L CA -0.994 53.929 54.840 0.138 0.000 0.818 215 L CB 1.519 43.639 42.059 0.101 0.000 1.306 215 L HN -0.115 nan 8.230 nan 0.000 0.430 216 K N 1.459 121.909 120.400 0.083 0.000 2.149 216 K HA 0.176 4.497 4.320 0.001 0.000 0.245 216 K C -1.678 174.950 176.600 0.047 0.000 1.024 216 K CA -1.394 54.932 56.287 0.064 0.000 0.899 216 K CB 0.417 32.939 32.500 0.037 0.000 1.038 216 K HN 0.263 nan 8.250 nan 0.000 0.496 217 P HA -0.182 nan 4.420 nan 0.000 0.221 217 P C 0.216 177.529 177.300 0.021 0.000 1.145 217 P CA 1.300 64.407 63.100 0.012 0.000 0.795 217 P CB 0.042 31.735 31.700 -0.011 0.000 0.775 218 D N -2.094 118.314 120.400 0.014 0.000 2.340 218 D HA 0.089 4.729 4.640 0.001 0.000 0.220 218 D C 1.442 177.750 176.300 0.014 0.000 1.039 218 D CA 0.525 54.532 54.000 0.011 0.000 0.866 218 D CB -0.859 39.942 40.800 0.002 0.000 0.913 218 D HN 0.208 nan 8.370 nan 0.000 0.523 219 G N 0.248 109.061 108.800 0.022 0.000 2.199 219 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 219 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 219 G C 0.425 175.317 174.900 -0.013 0.000 0.982 219 G CA 0.389 45.502 45.100 0.022 0.000 0.632 219 G HN 0.839 nan 8.290 nan 0.000 0.529 220 S N 0.624 116.307 115.700 -0.029 0.000 2.576 220 S HA 0.497 4.968 4.470 0.001 0.000 0.276 220 S C 0.378 174.895 174.600 -0.138 0.000 1.339 220 S CA -0.349 57.804 58.200 -0.078 0.000 1.039 220 S CB 1.079 64.243 63.200 -0.060 0.000 0.902 220 S HN 0.347 nan 8.310 nan 0.000 0.516 221 N N 2.103 120.628 118.700 -0.293 0.000 2.412 221 N HA 0.099 4.840 4.740 0.001 0.000 0.254 221 N C -0.769 174.564 175.510 -0.294 0.000 1.232 221 N CA 0.235 52.928 53.050 -0.594 0.000 0.880 221 N CB 0.180 37.959 38.487 -1.180 0.000 1.076 221 N HN 0.758 nan 8.380 nan 0.000 0.458 222 D N 2.143 122.490 120.400 -0.090 0.000 2.412 222 D HA 0.235 4.875 4.640 0.001 0.000 0.224 222 D C -1.688 174.769 176.300 0.262 0.000 1.093 222 D CA -2.171 51.895 54.000 0.110 0.000 0.850 222 D CB 1.206 42.121 40.800 0.192 0.000 1.046 222 D HN 0.249 nan 8.370 nan 0.000 0.507 223 P HA -0.086 nan 4.420 nan 0.000 0.226 223 P C 0.966 178.526 177.300 0.434 0.000 1.153 223 P CA 0.446 63.718 63.100 0.287 0.000 0.777 223 P CB 0.223 32.019 31.700 0.160 0.000 0.794 224 A N 0.964 123.952 122.820 0.280 0.000 2.172 224 A HA -0.092 4.229 4.320 0.001 0.000 0.216 224 A C 2.175 179.886 177.584 0.212 0.000 1.154 224 A CA 1.606 53.767 52.037 0.205 0.000 0.701 224 A CB -1.280 17.807 19.000 0.144 0.000 0.789 224 A HN 0.389 nan 8.150 nan 0.000 0.465 225 S N -0.874 115.043 115.700 0.361 0.000 2.631 225 S HA 0.216 4.687 4.470 0.001 0.000 0.217 225 S C 0.452 175.157 174.600 0.176 0.000 0.958 225 S CA -0.381 58.006 58.200 0.311 0.000 0.920 225 S CB -0.745 62.755 63.200 0.500 0.000 0.776 225 S HN 0.334 nan 8.310 nan 0.000 0.517 226 L N 4.656 125.855 121.223 -0.040 0.000 2.578 226 L HA 0.161 4.501 4.340 0.001 0.000 0.279 226 L C 0.212 176.877 176.870 -0.341 0.000 1.227 226 L CA 1.025 55.522 54.840 -0.572 0.000 0.900 226 L CB -0.233 41.508 42.059 -0.531 0.000 1.144 226 L HN 0.602 nan 8.230 nan 0.000 0.496 227 H N 2.665 121.400 119.070 -0.557 0.000 3.014 227 H HA 0.818 5.375 4.556 0.002 0.000 0.337 227 H C -0.696 174.383 175.328 -0.415 0.000 1.320 227 H CA -0.610 55.171 56.048 -0.446 0.000 1.128 227 H CB 1.253 30.658 29.762 -0.595 0.000 1.862 227 H HN 0.725 nan 8.280 nan 0.000 0.536 228 G N -0.226 108.561 108.800 -0.021 0.000 2.645 228 G HA2 0.464 4.425 3.960 0.001 0.000 0.292 228 G HA3 0.464 4.425 3.960 0.001 0.000 0.292 228 G C -1.676 173.383 174.900 0.265 0.000 1.415 228 G CA -0.746 44.419 45.100 0.108 0.000 0.785 228 G HN 0.568 nan 8.290 nan 0.000 0.483 229 S N -1.030 114.835 115.700 0.275 0.000 2.454 229 S HA 0.495 4.966 4.470 0.001 0.000 0.306 229 S C -0.135 174.562 174.600 0.161 0.000 1.100 229 S CA -0.425 57.862 58.200 0.145 0.000 1.087 229 S CB 1.230 64.445 63.200 0.025 0.000 1.019 229 S HN 0.739 nan 8.310 nan 0.000 0.480 230 c N 5.063 123.682 118.600 0.033 0.000 2.593 230 c HA 0.346 4.917 4.570 0.001 0.000 0.409 230 c C -2.028 172.053 174.090 -0.014 0.000 1.304 230 c CA -1.440 54.883 56.329 -0.009 0.000 2.007 230 c CB -0.394 42.067 42.510 -0.082 0.000 2.614 230 c HN 0.595 nan 8.230 nan 0.000 0.585 231 P HA -0.030 nan 4.420 nan 0.000 0.261 231 P C -0.033 177.256 177.300 -0.018 0.000 1.165 231 P CA 0.716 63.824 63.100 0.013 0.000 0.759 231 P CB 0.049 31.766 31.700 0.029 0.000 0.772 232 T N 4.231 118.770 114.554 -0.025 0.000 2.853 232 T HA 0.118 4.469 4.350 0.001 0.000 0.298 232 T C 1.600 176.299 174.700 -0.001 0.000 0.978 232 T CA 0.122 62.208 62.100 -0.023 0.000 1.152 232 T CB 0.072 68.932 68.868 -0.013 0.000 0.914 232 T HN 0.262 nan 8.240 nan 0.000 0.539 233 L N 2.383 123.602 121.223 -0.007 0.000 2.388 233 L HA 0.369 4.710 4.340 0.001 0.000 0.209 233 L C 1.030 177.902 176.870 0.004 0.000 1.061 233 L CA 0.407 55.246 54.840 -0.001 0.000 0.834 233 L CB 0.157 42.211 42.059 -0.009 0.000 1.029 233 L HN 0.421 nan 8.230 nan 0.000 0.473 234 K N 0.175 120.575 120.400 0.000 0.000 2.601 234 K HA 0.541 4.862 4.320 0.001 0.000 0.249 234 K C -0.642 175.967 176.600 0.015 0.000 0.966 234 K CA 0.096 56.388 56.287 0.008 0.000 0.827 234 K CB 1.735 34.233 32.500 -0.003 0.000 1.178 234 K HN 0.106 nan 8.250 nan 0.000 0.437 235 G N 2.380 111.203 108.800 0.039 0.000 2.316 235 G HA2 -0.011 3.950 3.960 0.001 0.000 0.349 235 G HA3 -0.011 3.950 3.960 0.001 0.000 0.349 235 G C -1.959 173.005 174.900 0.106 0.000 1.274 235 G CA -0.622 44.516 45.100 0.062 0.000 1.018 235 G HN 0.610 nan 8.290 nan 0.000 0.486 236 D N -0.114 120.379 120.400 0.154 0.000 2.476 236 D HA 0.496 5.137 4.640 0.001 0.000 0.251 236 D C -0.372 176.113 176.300 0.309 0.000 1.291 236 D CA -0.446 53.707 54.000 0.255 0.000 0.939 236 D CB 1.124 42.113 40.800 0.315 0.000 1.221 236 D HN 0.541 nan 8.370 nan 0.000 0.567 237 K N 3.714 124.267 120.400 0.254 0.000 2.253 237 K HA 0.394 4.715 4.320 0.001 0.000 0.277 237 K C -1.230 175.554 176.600 0.307 0.000 1.053 237 K CA -0.617 55.818 56.287 0.247 0.000 0.892 237 K CB 0.622 33.170 32.500 0.080 0.000 1.102 237 K HN 0.351 nan 8.250 nan 0.000 0.469 238 W N 2.262 123.711 121.300 0.249 0.000 2.632 238 W HA 0.336 4.997 4.660 0.001 0.000 0.328 238 W C -0.243 176.395 176.519 0.198 0.000 1.044 238 W CA -0.272 57.201 57.345 0.214 0.000 1.225 238 W CB 1.999 31.509 29.460 0.082 0.000 1.396 238 W HN 0.597 nan 8.180 nan 0.000 0.499 239 S N 1.289 117.214 115.700 0.376 0.000 2.651 239 S HA 0.951 5.422 4.470 0.001 0.000 0.279 239 S C -1.119 173.537 174.600 0.093 0.000 1.148 239 S CA -1.062 57.262 58.200 0.208 0.000 0.837 239 S CB 1.916 65.218 63.200 0.170 0.000 1.138 239 S HN 0.851 nan 8.310 nan 0.000 0.478 240 A N 0.739 123.539 122.820 -0.033 0.000 2.414 240 A HA 0.826 5.146 4.320 0.001 0.000 0.306 240 A C -0.527 176.907 177.584 -0.250 0.000 1.054 240 A CA -0.733 51.242 52.037 -0.103 0.000 0.724 240 A CB 1.620 20.595 19.000 -0.042 0.000 1.267 240 A HN 0.796 nan 8.150 nan 0.000 0.418 241 T N 1.814 116.140 114.554 -0.379 0.000 2.812 241 T HA 0.503 4.854 4.350 0.001 0.000 0.282 241 T C -0.556 173.812 174.700 -0.554 0.000 0.990 241 T CA -0.379 61.358 62.100 -0.604 0.000 0.960 241 T CB 1.200 69.483 68.868 -0.975 0.000 0.948 241 T HN 0.527 nan 8.240 nan 0.000 0.438 242 K N 2.969 123.080 120.400 -0.481 0.000 2.316 242 K HA 0.351 4.672 4.320 0.001 0.000 0.267 242 K C -1.288 175.107 176.600 -0.343 0.000 1.025 242 K CA -0.730 55.389 56.287 -0.280 0.000 0.896 242 K CB 0.480 32.884 32.500 -0.160 0.000 1.124 242 K HN 0.446 nan 8.250 nan 0.000 0.451 243 W N 6.145 127.427 121.300 -0.030 0.000 2.351 243 W HA 0.428 5.088 4.660 0.001 0.000 0.311 243 W C -0.161 176.301 176.519 -0.094 0.000 1.168 243 W CA -0.838 56.456 57.345 -0.086 0.000 1.200 243 W CB 0.594 30.073 29.460 0.032 0.000 1.221 243 W HN 0.395 nan 8.180 nan 0.000 0.519 244 I N 3.845 124.410 120.570 -0.008 0.000 2.466 244 I HA 0.211 4.382 4.170 0.001 0.000 0.289 244 I C 0.439 176.529 176.117 -0.044 0.000 1.026 244 I CA -0.772 60.461 61.300 -0.112 0.000 1.078 244 I CB 1.901 39.658 38.000 -0.404 0.000 1.249 244 I HN 0.285 nan 8.210 nan 0.000 0.429 245 H N 4.018 123.132 119.070 0.072 0.000 2.523 245 H HA 0.234 4.791 4.556 0.001 0.000 0.345 245 H C 0.888 176.273 175.328 0.095 0.000 1.261 245 H CA -0.595 55.517 56.048 0.107 0.000 1.343 245 H CB 2.471 32.319 29.762 0.142 0.000 1.650 245 H HN 0.493 nan 8.280 nan 0.000 0.591 246 V N -1.880 118.170 119.914 0.227 0.000 3.306 246 V HA 0.311 4.432 4.120 0.001 0.000 0.264 246 V C 0.777 176.958 176.094 0.145 0.000 1.149 246 V CA 1.008 63.401 62.300 0.156 0.000 1.143 246 V CB -0.690 31.209 31.823 0.127 0.000 0.767 246 V HN 0.654 nan 8.190 nan 0.000 0.476 247 A N -0.331 122.587 122.820 0.164 0.000 2.594 247 A HA 0.855 5.175 4.320 0.001 0.000 0.291 247 A C -3.268 174.376 177.584 0.099 0.000 1.105 247 A CA -1.936 50.169 52.037 0.112 0.000 0.694 247 A CB 1.117 20.168 19.000 0.085 0.000 1.291 247 A HN 0.120 nan 8.150 nan 0.000 0.410 248 P HA 0.250 nan 4.420 nan 0.000 0.267 248 P C -0.570 176.729 177.300 -0.002 0.000 1.205 248 P CA 0.336 63.461 63.100 0.042 0.000 0.765 248 P CB 0.133 31.848 31.700 0.026 0.000 0.828 249 I N 2.501 123.058 120.570 -0.021 0.000 2.598 249 I HA 0.156 4.326 4.170 0.001 0.000 0.284 249 I C 1.621 177.699 176.117 -0.066 0.000 1.140 249 I CA 0.973 62.224 61.300 -0.082 0.000 1.420 249 I CB -0.373 37.569 38.000 -0.096 0.000 1.387 249 I HN 0.713 nan 8.210 nan 0.000 0.553 250 G N 4.013 112.755 108.800 -0.097 0.000 2.175 250 G HA2 -0.187 3.774 3.960 0.001 0.000 0.244 250 G HA3 -0.187 3.774 3.960 0.001 0.000 0.244 250 G C 0.625 175.480 174.900 -0.074 0.000 0.982 250 G CA -0.195 44.852 45.100 -0.090 0.000 0.641 250 G HN 1.003 nan 8.290 nan 0.000 0.527 251 G N 0.000 108.763 108.800 -0.062 0.000 5.446 251 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 251 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 251 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925