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 3imm_1_B DATA FIRST_RESID 26 DATA SEQUENCE NKWKPLFGKN LENANYNPEV WSETDGVLGA VKDESIWTKD EYENFELDLD DATA SEQUENCE FKTDVGTNSG VVVYCTDTKD WIPNSVEIQI ADDHCEKWGN GKPYEKCGAI DATA SEQUENCE YGHLGAVQDK VVKKPGEWNH XRIKCAGQHI XVILNGKKVT EXDXSKWTSG DATA SEQUENCE TKNPDGSDIP SWLPKPFAEL PTKGFIGLQG KHGDSLIWFR NIKIRSL 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.403 175.510 -0.178 0.000 1.280 26 N CA 0.000 52.982 53.050 -0.114 0.000 0.885 26 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 27 K N -0.845 119.482 120.400 -0.121 0.000 2.109 27 K HA 0.477 4.791 4.320 -0.010 0.000 0.243 27 K C -1.202 175.327 176.600 -0.118 0.000 1.006 27 K CA -0.558 55.658 56.287 -0.119 0.000 0.917 27 K CB 0.273 32.776 32.500 0.006 0.000 1.081 27 K HN 0.547 nan 8.250 nan 0.000 0.468 28 W N 3.037 124.343 121.300 0.010 0.000 2.210 28 W HA 0.156 4.810 4.660 -0.009 0.000 0.330 28 W C 0.491 177.007 176.519 -0.006 0.000 1.334 28 W CA -0.037 57.308 57.345 0.001 0.000 1.227 28 W CB 0.333 29.793 29.460 -0.000 0.000 1.178 28 W HN 0.396 nan 8.180 nan 0.000 0.560 29 K N 3.086 123.622 120.400 0.228 0.000 2.328 29 K HA 0.624 4.938 4.320 -0.010 0.000 0.246 29 K C -2.831 173.821 176.600 0.086 0.000 0.955 29 K CA -2.384 53.980 56.287 0.129 0.000 0.817 29 K CB 1.654 34.204 32.500 0.084 0.000 1.208 29 K HN -0.004 nan 8.250 nan 0.000 0.432 30 P HA -0.056 nan 4.420 nan 0.000 0.267 30 P C 0.487 177.736 177.300 -0.084 0.000 1.209 30 P CA -0.361 62.729 63.100 -0.016 0.000 0.763 30 P CB 0.455 32.163 31.700 0.013 0.000 0.816 31 L N 4.082 125.160 121.223 -0.242 0.000 2.043 31 L HA -0.137 4.197 4.340 -0.010 0.000 0.212 31 L C 1.137 177.770 176.870 -0.394 0.000 1.075 31 L CA 2.217 56.769 54.840 -0.480 0.000 0.752 31 L CB -0.763 40.760 42.059 -0.894 0.000 0.891 31 L HN 0.266 nan 8.230 nan 0.000 0.432 32 F N -0.133 119.775 119.950 -0.070 0.000 2.647 32 F HA 0.544 5.065 4.527 -0.010 0.000 0.300 32 F C 1.419 177.211 175.800 -0.013 0.000 1.106 32 F CA -0.094 57.871 58.000 -0.057 0.000 1.313 32 F CB -0.642 38.279 39.000 -0.132 0.000 1.007 32 F HN 0.195 nan 8.300 nan 0.000 0.536 33 G N 0.903 109.781 108.800 0.130 0.000 2.698 33 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.233 33 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.233 33 G C -0.198 174.754 174.900 0.088 0.000 1.352 33 G CA -0.754 44.406 45.100 0.100 0.000 0.879 33 G HN 0.251 nan 8.290 nan 0.000 0.567 34 K N 0.912 121.355 120.400 0.072 0.000 2.339 34 K HA 0.236 4.550 4.320 -0.010 0.000 0.286 34 K C 1.192 177.831 176.600 0.065 0.000 1.050 34 K CA 0.488 56.810 56.287 0.059 0.000 0.956 34 K CB -0.261 32.268 32.500 0.048 0.000 0.990 34 K HN 0.821 nan 8.250 nan 0.000 0.475 35 N N 4.420 123.154 118.700 0.056 0.000 2.716 35 N HA -0.220 4.514 4.740 -0.010 0.000 0.250 35 N C -0.469 175.071 175.510 0.051 0.000 1.033 35 N CA 0.604 53.684 53.050 0.049 0.000 0.727 35 N CB -0.665 37.854 38.487 0.054 0.000 0.950 35 N HN 0.773 nan 8.380 nan 0.000 0.541 36 L N -2.646 118.602 121.223 0.041 0.000 4.560 36 L HA -0.316 4.018 4.340 -0.010 0.000 0.415 36 L C 1.738 178.690 176.870 0.136 0.000 1.123 36 L CA 1.502 56.343 54.840 0.002 0.000 0.991 36 L CB -2.075 39.810 42.059 -0.290 0.000 2.127 36 L HN 0.576 nan 8.230 nan 0.000 0.765 37 E N -0.075 120.202 120.200 0.128 0.000 2.153 37 E HA -0.181 4.163 4.350 -0.010 0.000 0.194 37 E C 0.997 177.673 176.600 0.126 0.000 0.988 37 E CA 1.592 58.065 56.400 0.122 0.000 0.811 37 E CB -0.131 29.623 29.700 0.090 0.000 0.746 37 E HN 0.660 nan 8.360 nan 0.000 0.466 38 N N 0.960 119.751 118.700 0.153 0.000 2.327 38 N HA 0.250 4.984 4.740 -0.010 0.000 0.231 38 N C -0.749 174.899 175.510 0.230 0.000 1.130 38 N CA 0.430 53.583 53.050 0.171 0.000 0.845 38 N CB 1.223 39.810 38.487 0.167 0.000 1.073 38 N HN 0.242 nan 8.380 nan 0.000 0.496 39 A N 0.345 123.277 122.820 0.187 0.000 2.374 39 A HA 0.605 4.919 4.320 -0.010 0.000 0.317 39 A C -0.458 177.202 177.584 0.128 0.000 1.094 39 A CA -0.762 51.341 52.037 0.111 0.000 0.765 39 A CB 1.308 20.119 19.000 -0.314 0.000 1.268 39 A HN 0.027 nan 8.150 nan 0.000 0.438 40 N N 1.166 119.914 118.700 0.080 0.000 2.419 40 N HA 0.635 5.369 4.740 -0.010 0.000 0.277 40 N C -1.321 174.230 175.510 0.069 0.000 1.006 40 N CA 0.213 53.282 53.050 0.032 0.000 0.923 40 N CB 1.252 39.745 38.487 0.011 0.000 1.140 40 N HN 0.668 nan 8.380 nan 0.000 0.488 41 Y N -1.033 119.206 120.300 -0.103 0.000 2.641 41 Y HA 0.395 4.938 4.550 -0.011 0.000 0.333 41 Y C -1.066 174.851 175.900 0.029 0.000 1.174 41 Y CA -1.368 56.676 58.100 -0.092 0.000 1.057 41 Y CB 0.789 39.091 38.460 -0.265 0.000 1.322 41 Y HN 0.207 nan 8.280 nan 0.000 0.457 42 N N 3.682 122.516 118.700 0.222 0.000 2.401 42 N HA 0.296 5.030 4.740 -0.010 0.000 0.255 42 N C -1.944 173.725 175.510 0.266 0.000 1.110 42 N CA -2.552 50.583 53.050 0.141 0.000 0.949 42 N CB 1.198 39.784 38.487 0.166 0.000 1.110 42 N HN 0.544 nan 8.380 nan 0.000 0.490 43 P HA -0.062 nan 4.420 nan 0.000 0.230 43 P C 0.526 177.931 177.300 0.175 0.000 1.158 43 P CA 0.777 64.020 63.100 0.238 0.000 0.769 43 P CB 0.558 32.309 31.700 0.085 0.000 0.807 44 E N -0.449 119.816 120.200 0.108 0.000 2.347 44 E HA -0.035 4.308 4.350 -0.010 0.000 0.196 44 E C 1.802 178.427 176.600 0.042 0.000 1.008 44 E CA 0.675 57.113 56.400 0.063 0.000 0.852 44 E CB -0.183 29.539 29.700 0.035 0.000 0.783 44 E HN 0.204 nan 8.360 nan 0.000 0.505 45 V N -1.144 118.814 119.914 0.073 0.000 2.721 45 V HA 0.033 4.147 4.120 -0.010 0.000 0.236 45 V C 0.409 176.403 176.094 -0.167 0.000 1.116 45 V CA 0.438 62.693 62.300 -0.074 0.000 1.148 45 V CB -0.051 31.732 31.823 -0.066 0.000 0.886 45 V HN 0.111 nan 8.190 nan 0.000 0.490 46 W N 1.032 122.358 121.300 0.044 0.000 2.438 46 W HA 0.590 5.251 4.660 0.002 0.000 0.324 46 W C 0.176 176.651 176.519 -0.074 0.000 1.119 46 W CA -0.012 57.294 57.345 -0.063 0.000 1.221 46 W CB 1.254 30.576 29.460 -0.230 0.000 1.253 46 W HN 0.179 nan 8.180 nan 0.000 0.555 47 S N 0.952 116.754 115.700 0.170 0.000 2.541 47 S HA 0.494 4.958 4.470 -0.010 0.000 0.271 47 S C -1.348 173.323 174.600 0.117 0.000 1.133 47 S CA -1.137 57.124 58.200 0.103 0.000 0.876 47 S CB 2.049 65.310 63.200 0.102 0.000 1.105 47 S HN 0.544 nan 8.310 nan 0.000 0.470 48 E N 1.043 121.283 120.200 0.067 0.000 2.155 48 E HA 0.555 4.899 4.350 -0.010 0.000 0.264 48 E C -1.409 175.243 176.600 0.087 0.000 0.886 48 E CA -0.479 55.975 56.400 0.090 0.000 0.752 48 E CB 1.453 31.177 29.700 0.040 0.000 1.133 48 E HN 0.711 nan 8.360 nan 0.000 0.414 49 T N 4.016 118.634 114.554 0.107 0.000 2.949 49 T HA 0.121 4.465 4.350 -0.010 0.000 0.300 49 T C -0.649 174.096 174.700 0.075 0.000 0.988 49 T CA -0.561 61.589 62.100 0.083 0.000 0.993 49 T CB 0.999 69.920 68.868 0.088 0.000 0.984 49 T HN 0.678 nan 8.240 nan 0.000 0.442 50 D N 2.192 122.622 120.400 0.049 0.000 2.772 50 D HA -0.181 4.453 4.640 -0.010 0.000 0.233 50 D C 1.281 177.597 176.300 0.027 0.000 1.143 50 D CA 2.515 56.533 54.000 0.030 0.000 0.700 50 D CB -1.155 39.660 40.800 0.026 0.000 1.076 50 D HN 1.248 nan 8.370 nan 0.000 0.430 51 G N -2.494 106.330 108.800 0.041 0.000 2.199 51 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.254 51 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.254 51 G C 0.336 175.289 174.900 0.088 0.000 0.982 51 G CA 0.190 45.312 45.100 0.036 0.000 0.632 51 G HN 0.919 nan 8.290 nan 0.000 0.529 52 V N 1.690 121.690 119.914 0.142 0.000 2.370 52 V HA 0.679 4.793 4.120 -0.010 0.000 0.279 52 V C 0.262 176.544 176.094 0.313 0.000 1.029 52 V CA -0.688 61.774 62.300 0.270 0.000 0.870 52 V CB 1.541 33.548 31.823 0.307 0.000 0.984 52 V HN 0.432 nan 8.190 nan 0.000 0.451 53 L N 5.270 126.733 121.223 0.401 0.000 2.289 53 L HA 0.921 5.255 4.340 -0.010 0.000 0.285 53 L C 0.341 177.551 176.870 0.567 0.000 1.049 53 L CA 0.592 55.685 54.840 0.422 0.000 0.804 53 L CB 1.099 43.379 42.059 0.369 0.000 1.195 53 L HN 0.740 nan 8.230 nan 0.000 0.428 54 G N 3.257 112.319 108.800 0.437 0.000 2.704 54 G HA2 0.775 4.729 3.960 -0.010 0.000 0.293 54 G HA3 0.775 4.729 3.960 -0.010 0.000 0.293 54 G C -2.038 172.704 174.900 -0.262 0.000 1.421 54 G CA -0.239 44.941 45.100 0.132 0.000 0.870 54 G HN 0.892 nan 8.290 nan 0.000 0.492 55 A N -0.139 122.182 122.820 -0.832 0.000 2.350 55 A HA 0.703 5.017 4.320 -0.010 0.000 0.324 55 A C 0.782 177.986 177.584 -0.633 0.000 1.118 55 A CA -0.098 51.217 52.037 -1.202 0.000 0.783 55 A CB 1.848 19.632 19.000 -2.027 0.000 1.236 55 A HN 1.919 nan 8.150 nan 0.000 0.457 56 V N -1.173 118.468 119.914 -0.455 0.000 3.483 56 V HA 0.463 4.577 4.120 -0.010 0.000 0.301 56 V C 0.112 176.068 176.094 -0.230 0.000 1.389 56 V CA 0.711 62.848 62.300 -0.271 0.000 1.101 56 V CB -1.263 30.467 31.823 -0.155 0.000 0.971 56 V HN 0.821 nan 8.190 nan 0.000 0.434 57 K N -0.213 120.016 120.400 -0.284 0.000 2.555 57 K HA 0.362 4.676 4.320 -0.010 0.000 0.279 57 K C -1.431 175.064 176.600 -0.175 0.000 0.986 57 K CA -0.517 55.660 56.287 -0.183 0.000 0.880 57 K CB 2.128 34.555 32.500 -0.123 0.000 1.474 57 K HN -0.034 nan 8.250 nan 0.000 0.433 58 D N 2.211 122.560 120.400 -0.085 0.000 2.688 58 D HA 0.136 4.770 4.640 -0.010 0.000 0.228 58 D C -1.136 175.207 176.300 0.072 0.000 1.116 58 D CA 0.370 54.363 54.000 -0.013 0.000 1.023 58 D CB 0.010 40.800 40.800 -0.016 0.000 1.100 58 D HN 0.379 nan 8.370 nan 0.000 0.487 59 E N -0.031 120.219 120.200 0.083 0.000 2.293 59 E HA 0.370 4.714 4.350 -0.010 0.000 0.270 59 E C -0.603 176.193 176.600 0.327 0.000 0.879 59 E CA -0.833 55.688 56.400 0.202 0.000 0.756 59 E CB 1.736 31.552 29.700 0.194 0.000 1.208 59 E HN 0.007 nan 8.360 nan 0.000 0.428 60 S N 1.420 117.231 115.700 0.185 0.000 2.652 60 S HA 0.455 4.919 4.470 -0.010 0.000 0.270 60 S C -0.230 174.136 174.600 -0.389 0.000 1.243 60 S CA -0.609 57.482 58.200 -0.182 0.000 0.999 60 S CB 0.701 63.432 63.200 -0.781 0.000 0.973 60 S HN 0.454 nan 8.310 nan 0.000 0.544 61 I N 1.229 121.182 120.570 -1.028 0.000 2.441 61 I HA 0.584 4.748 4.170 -0.010 0.000 0.295 61 I C -1.856 173.581 176.117 -1.134 0.000 0.994 61 I CA -0.856 59.720 61.300 -1.207 0.000 1.144 61 I CB 0.853 37.617 38.000 -2.059 0.000 1.314 61 I HN 0.649 nan 8.210 nan 0.000 0.445 62 W N 4.887 125.965 121.300 -0.370 0.000 2.819 62 W HA 0.462 5.117 4.660 -0.009 0.000 0.337 62 W C -0.054 176.506 176.519 0.068 0.000 1.077 62 W CA -0.665 56.604 57.345 -0.127 0.000 1.226 62 W CB 1.721 31.069 29.460 -0.186 0.000 1.419 62 W HN 0.510 nan 8.180 nan 0.000 0.502 63 T N -1.050 113.832 114.554 0.547 0.000 2.937 63 T HA 0.096 4.440 4.350 -0.010 0.000 0.316 63 T C 0.775 175.728 174.700 0.422 0.000 1.079 63 T CA -0.135 62.264 62.100 0.499 0.000 1.131 63 T CB 1.149 70.294 68.868 0.462 0.000 1.000 63 T HN 0.569 nan 8.240 nan 0.000 0.549 64 K N 0.757 121.350 120.400 0.322 0.000 2.228 64 K HA 0.023 4.337 4.320 -0.010 0.000 0.202 64 K C 0.220 177.026 176.600 0.343 0.000 1.051 64 K CA 0.711 57.143 56.287 0.242 0.000 0.960 64 K CB 0.173 32.766 32.500 0.156 0.000 0.743 64 K HN 0.676 nan 8.250 nan 0.000 0.458 65 D N 0.716 121.286 120.400 0.283 0.000 2.272 65 D HA 0.171 4.805 4.640 -0.010 0.000 0.247 65 D C -0.434 175.795 176.300 -0.118 0.000 0.990 65 D CA -0.285 53.735 54.000 0.034 0.000 0.931 65 D CB 1.427 42.099 40.800 -0.212 0.000 1.195 65 D HN -0.022 nan 8.370 nan 0.000 0.477 66 E N 0.134 120.059 120.200 -0.458 0.000 2.242 66 E HA 0.432 4.776 4.350 -0.010 0.000 0.275 66 E C -0.928 175.358 176.600 -0.523 0.000 1.002 66 E CA -0.544 55.538 56.400 -0.530 0.000 0.841 66 E CB 1.375 30.697 29.700 -0.630 0.000 1.109 66 E HN 0.320 nan 8.360 nan 0.000 0.394 67 Y N 0.378 120.546 120.300 -0.220 0.000 2.524 67 Y HA 0.251 4.795 4.550 -0.010 0.000 0.347 67 Y C -0.151 175.807 175.900 0.096 0.000 1.005 67 Y CA -0.818 57.167 58.100 -0.192 0.000 1.025 67 Y CB 2.095 40.176 38.460 -0.631 0.000 1.275 67 Y HN 0.502 nan 8.280 nan 0.000 0.460 68 E N 0.061 120.504 120.200 0.405 0.000 2.429 68 E HA 0.417 4.761 4.350 -0.010 0.000 0.276 68 E C -1.180 175.703 176.600 0.473 0.000 0.953 68 E CA -1.471 55.219 56.400 0.483 0.000 0.787 68 E CB 1.616 31.401 29.700 0.140 0.000 1.307 68 E HN 0.473 nan 8.360 nan 0.000 0.458 69 N N -0.002 118.854 118.700 0.260 0.000 2.650 69 N HA -0.204 4.530 4.740 -0.010 0.000 0.272 69 N C -1.681 173.931 175.510 0.171 0.000 1.058 69 N CA 1.256 54.372 53.050 0.110 0.000 0.765 69 N CB -1.247 37.281 38.487 0.069 0.000 0.902 69 N HN 0.559 nan 8.380 nan 0.000 0.551 70 F N -1.322 118.668 119.950 0.068 0.000 2.664 70 F HA 0.728 5.249 4.527 -0.011 0.000 0.317 70 F C -0.399 175.405 175.800 0.006 0.000 1.108 70 F CA -1.220 56.793 58.000 0.022 0.000 0.957 70 F CB 1.132 40.152 39.000 0.032 0.000 1.365 70 F HN 0.171 nan 8.300 nan 0.000 0.475 71 E N 1.447 121.757 120.200 0.183 0.000 2.288 71 E HA 0.687 5.031 4.350 -0.010 0.000 0.268 71 E C -2.202 174.635 176.600 0.395 0.000 0.885 71 E CA -1.151 55.349 56.400 0.168 0.000 0.767 71 E CB 2.851 32.628 29.700 0.128 0.000 1.220 71 E HN 0.605 nan 8.360 nan 0.000 0.427 72 L N 1.650 123.060 121.223 0.312 0.000 2.346 72 L HA 0.493 4.827 4.340 -0.010 0.000 0.276 72 L C -1.511 175.436 176.870 0.128 0.000 1.006 72 L CA -0.291 54.686 54.840 0.228 0.000 0.817 72 L CB 1.729 43.865 42.059 0.130 0.000 1.272 72 L HN 0.820 nan 8.230 nan 0.000 0.421 73 D N 3.526 123.919 120.400 -0.013 0.000 2.757 73 D HA 0.693 5.327 4.640 -0.010 0.000 0.249 73 D C -1.416 174.758 176.300 -0.209 0.000 1.168 73 D CA -0.267 53.607 54.000 -0.210 0.000 0.870 73 D CB 1.198 41.662 40.800 -0.560 0.000 1.411 73 D HN 0.490 nan 8.370 nan 0.000 0.525 74 L N 0.331 121.420 121.223 -0.223 0.000 2.568 74 L HA 0.774 5.108 4.340 -0.010 0.000 0.257 74 L C -1.601 175.283 176.870 0.024 0.000 1.024 74 L CA -0.986 53.828 54.840 -0.042 0.000 0.854 74 L CB 2.227 44.328 42.059 0.070 0.000 1.460 74 L HN 0.053 nan 8.230 nan 0.000 0.409 75 D N 1.166 121.692 120.400 0.210 0.000 2.252 75 D HA 0.728 5.362 4.640 -0.010 0.000 0.245 75 D C -1.102 175.551 176.300 0.589 0.000 1.009 75 D CA 0.266 54.456 54.000 0.316 0.000 0.870 75 D CB 2.301 43.221 40.800 0.200 0.000 1.251 75 D HN 0.580 nan 8.370 nan 0.000 0.460 76 F N -1.322 118.884 119.950 0.427 0.000 2.631 76 F HA 0.592 5.112 4.527 -0.012 0.000 0.308 76 F C -1.099 174.684 175.800 -0.028 0.000 1.097 76 F CA -1.180 56.925 58.000 0.175 0.000 0.952 76 F CB 1.915 40.884 39.000 -0.051 0.000 1.307 76 F HN 0.048 nan 8.300 nan 0.000 0.450 77 K N 2.215 122.442 120.400 -0.288 0.000 2.426 77 K HA 0.519 4.833 4.320 -0.010 0.000 0.254 77 K C -0.787 175.788 176.600 -0.042 0.000 0.936 77 K CA -0.437 55.526 56.287 -0.539 0.000 0.801 77 K CB 1.866 33.548 32.500 -1.363 0.000 1.139 77 K HN 1.021 nan 8.250 nan 0.000 0.424 78 T N 0.067 114.633 114.554 0.019 0.000 2.847 78 T HA 0.284 4.628 4.350 -0.010 0.000 0.279 78 T C -0.082 174.728 174.700 0.183 0.000 0.984 78 T CA -0.580 61.590 62.100 0.116 0.000 0.988 78 T CB 1.336 70.288 68.868 0.140 0.000 1.040 78 T HN 0.537 nan 8.240 nan 0.000 0.528 79 D N -0.433 120.059 120.400 0.154 0.000 2.392 79 D HA 0.364 4.998 4.640 -0.010 0.000 0.246 79 D C -0.367 176.003 176.300 0.117 0.000 1.013 79 D CA -0.955 53.146 54.000 0.169 0.000 0.993 79 D CB 1.778 42.639 40.800 0.101 0.000 1.219 79 D HN 0.445 nan 8.370 nan 0.000 0.538 80 V N 1.647 121.625 119.914 0.106 0.000 2.509 80 V HA 0.329 4.442 4.120 -0.010 0.000 0.297 80 V C 1.581 177.756 176.094 0.135 0.000 1.014 80 V CA 1.466 63.833 62.300 0.110 0.000 1.127 80 V CB 0.215 32.086 31.823 0.080 0.000 0.925 80 V HN 0.917 nan 8.190 nan 0.000 0.480 81 G N 3.635 112.557 108.800 0.203 0.000 2.159 81 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.256 81 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.256 81 G C 0.333 175.461 174.900 0.381 0.000 0.977 81 G CA 0.126 45.410 45.100 0.306 0.000 0.652 81 G HN 0.760 nan 8.290 nan 0.000 0.531 82 T N 0.751 115.427 114.554 0.203 0.000 2.923 82 T HA 0.315 4.659 4.350 -0.010 0.000 0.304 82 T C 0.346 175.026 174.700 -0.034 0.000 1.044 82 T CA 1.328 63.473 62.100 0.075 0.000 1.141 82 T CB 0.712 69.577 68.868 -0.005 0.000 1.023 82 T HN 0.740 nan 8.240 nan 0.000 0.533 83 N N 1.639 120.277 118.700 -0.103 0.000 2.594 83 N HA 0.368 5.102 4.740 -0.010 0.000 0.280 83 N C -0.890 174.434 175.510 -0.309 0.000 1.156 83 N CA -0.452 52.360 53.050 -0.398 0.000 0.831 83 N CB 1.568 39.777 38.487 -0.464 0.000 1.379 83 N HN 0.530 nan 8.380 nan 0.000 0.536 84 S N 2.072 117.603 115.700 -0.282 0.000 3.132 84 S HA 0.985 5.449 4.470 -0.010 0.000 0.322 84 S C -0.740 173.754 174.600 -0.177 0.000 1.124 84 S CA 0.018 58.121 58.200 -0.161 0.000 0.906 84 S CB 1.027 64.190 63.200 -0.062 0.000 1.349 84 S HN 0.932 nan 8.310 nan 0.000 0.686 85 G N -0.297 108.449 108.800 -0.091 0.000 2.377 85 G HA2 0.461 4.415 3.960 -0.010 0.000 0.297 85 G HA3 0.461 4.415 3.960 -0.010 0.000 0.297 85 G C -2.082 172.753 174.900 -0.109 0.000 1.547 85 G CA -0.254 44.781 45.100 -0.108 0.000 0.833 85 G HN 0.921 nan 8.290 nan 0.000 0.583 86 V N 0.682 120.523 119.914 -0.121 0.000 2.370 86 V HA 0.564 4.678 4.120 -0.010 0.000 0.279 86 V C 0.191 176.217 176.094 -0.115 0.000 1.029 86 V CA -0.668 61.537 62.300 -0.158 0.000 0.870 86 V CB 1.312 33.051 31.823 -0.140 0.000 0.984 86 V HN 0.639 nan 8.190 nan 0.000 0.451 87 V N 6.273 126.101 119.914 -0.144 0.000 2.435 87 V HA 0.649 4.763 4.120 -0.010 0.000 0.290 87 V C 0.047 176.167 176.094 0.043 0.000 1.030 87 V CA -0.389 61.904 62.300 -0.012 0.000 0.881 87 V CB 1.680 33.502 31.823 -0.001 0.000 0.983 87 V HN 0.773 nan 8.190 nan 0.000 0.445 88 V N 2.206 122.143 119.914 0.038 0.000 3.126 88 V HA 0.675 4.789 4.120 -0.010 0.000 0.314 88 V C -0.166 175.993 176.094 0.108 0.000 1.138 88 V CA -0.833 61.484 62.300 0.028 0.000 1.034 88 V CB 1.608 33.319 31.823 -0.186 0.000 1.075 88 V HN 0.743 nan 8.190 nan 0.000 0.442 89 Y N -0.996 119.404 120.300 0.167 0.000 3.825 89 Y HA -0.216 4.328 4.550 -0.009 0.000 0.221 89 Y C 0.741 176.692 175.900 0.085 0.000 1.195 89 Y CA 0.194 58.344 58.100 0.083 0.000 1.699 89 Y CB -2.250 36.203 38.460 -0.013 0.000 1.531 89 Y HN 0.967 nan 8.280 nan 0.000 0.640 90 C N 2.064 121.551 119.300 0.311 0.000 2.555 90 C HA 0.444 4.898 4.460 -0.010 0.000 0.385 90 C C 1.846 176.980 174.990 0.238 0.000 1.296 90 C CA 0.604 59.797 59.018 0.291 0.000 1.757 90 C CB -0.360 27.586 27.740 0.345 0.000 2.445 90 C HN 0.666 nan 8.230 nan 0.000 0.571 91 T N -0.027 114.628 114.554 0.168 0.000 3.081 91 T HA 0.147 4.491 4.350 -0.010 0.000 0.250 91 T C 0.003 174.797 174.700 0.156 0.000 1.100 91 T CA 0.389 62.566 62.100 0.128 0.000 1.038 91 T CB -0.085 68.821 68.868 0.064 0.000 0.962 91 T HN 0.778 nan 8.240 nan 0.000 0.516 92 D N 1.344 121.812 120.400 0.113 0.000 2.452 92 D HA 0.133 4.767 4.640 -0.010 0.000 0.226 92 D C 0.801 177.027 176.300 -0.123 0.000 1.366 92 D CA -0.172 53.835 54.000 0.013 0.000 0.986 92 D CB 1.615 42.436 40.800 0.035 0.000 1.420 92 D HN 0.114 nan 8.370 nan 0.000 0.583 93 T N -0.085 114.220 114.554 -0.415 0.000 3.160 93 T HA -0.006 4.338 4.350 -0.010 0.000 0.257 93 T C 1.463 175.957 174.700 -0.343 0.000 1.147 93 T CA 0.712 62.288 62.100 -0.872 0.000 1.064 93 T CB 0.366 68.260 68.868 -1.622 0.000 0.949 93 T HN 0.118 nan 8.240 nan 0.000 0.526 94 K N 1.363 121.701 120.400 -0.103 0.000 2.121 94 K HA 0.068 4.382 4.320 -0.010 0.000 0.203 94 K C 0.944 177.633 176.600 0.148 0.000 1.041 94 K CA 0.888 57.211 56.287 0.059 0.000 0.969 94 K CB -0.707 31.793 32.500 0.001 0.000 0.799 94 K HN 0.485 nan 8.250 nan 0.000 0.456 95 D N 0.896 121.338 120.400 0.071 0.000 2.943 95 D HA 0.097 4.731 4.640 -0.010 0.000 0.249 95 D C 1.098 177.429 176.300 0.052 0.000 1.231 95 D CA -0.514 53.500 54.000 0.023 0.000 0.979 95 D CB -0.561 40.248 40.800 0.015 0.000 1.053 95 D HN 0.611 nan 8.370 nan 0.000 0.504 96 W N 0.740 122.072 121.300 0.053 0.000 2.576 96 W HA 0.040 4.692 4.660 -0.014 0.000 0.270 96 W C 1.134 177.761 176.519 0.181 0.000 1.255 96 W CA -0.081 57.316 57.345 0.087 0.000 1.314 96 W CB -0.814 28.727 29.460 0.135 0.000 1.101 96 W HN 0.065 nan 8.180 nan 0.000 0.595 97 I N 2.529 122.749 120.570 -0.584 0.000 2.118 97 I HA -0.250 3.914 4.170 -0.010 0.000 0.241 97 I C -0.159 175.970 176.117 0.020 0.000 1.070 97 I CA 1.859 62.856 61.300 -0.506 0.000 1.327 97 I CB -1.891 35.757 38.000 -0.587 0.000 1.034 97 I HN -0.192 nan 8.210 nan 0.000 0.405 98 P HA 0.010 nan 4.420 nan 0.000 0.255 98 P C -0.176 177.216 177.300 0.154 0.000 1.248 98 P CA 0.894 64.076 63.100 0.137 0.000 0.807 98 P CB 0.057 31.820 31.700 0.106 0.000 1.150 99 N N 0.462 119.253 118.700 0.151 0.000 2.610 99 N HA 0.159 4.893 4.740 -0.010 0.000 0.309 99 N C -0.224 175.388 175.510 0.169 0.000 1.536 99 N CA 0.213 53.345 53.050 0.137 0.000 0.954 99 N CB 0.817 39.375 38.487 0.118 0.000 1.310 99 N HN 0.189 nan 8.380 nan 0.000 0.502 100 S N -2.157 113.635 115.700 0.153 0.000 2.656 100 S HA 0.476 4.940 4.470 -0.010 0.000 0.265 100 S C -1.355 173.244 174.600 -0.002 0.000 1.132 100 S CA -0.713 57.586 58.200 0.164 0.000 0.819 100 S CB 1.634 65.062 63.200 0.381 0.000 1.119 100 S HN -0.179 nan 8.310 nan 0.000 0.476 101 V N 1.117 121.001 119.914 -0.049 0.000 2.604 101 V HA 0.674 4.788 4.120 -0.010 0.000 0.305 101 V C -0.487 175.619 176.094 0.019 0.000 1.043 101 V CA -0.439 61.755 62.300 -0.177 0.000 0.888 101 V CB 1.545 33.117 31.823 -0.419 0.000 0.995 101 V HN 0.954 nan 8.190 nan 0.000 0.429 102 E N 3.601 123.876 120.200 0.125 0.000 2.158 102 E HA 0.528 4.872 4.350 -0.010 0.000 0.271 102 E C -1.487 175.156 176.600 0.071 0.000 0.911 102 E CA -0.830 55.646 56.400 0.126 0.000 0.767 102 E CB 1.546 31.378 29.700 0.221 0.000 1.120 102 E HN 0.545 nan 8.360 nan 0.000 0.405 103 I N 4.115 124.682 120.570 -0.004 0.000 2.337 103 I HA 0.064 4.228 4.170 -0.010 0.000 0.291 103 I C 0.294 176.388 176.117 -0.038 0.000 1.046 103 I CA -0.212 61.073 61.300 -0.025 0.000 1.324 103 I CB 0.985 38.945 38.000 -0.065 0.000 1.409 103 I HN 0.507 nan 8.210 nan 0.000 0.494 104 Q N 6.454 126.252 119.800 -0.003 0.000 2.337 104 Q HA 0.386 4.720 4.340 -0.010 0.000 0.270 104 Q C -1.001 174.909 176.000 -0.149 0.000 1.002 104 Q CA 0.702 56.476 55.803 -0.048 0.000 0.888 104 Q CB 0.543 29.311 28.738 0.050 0.000 1.222 104 Q HN 0.583 nan 8.270 nan 0.000 0.400 105 I N 3.403 123.828 120.570 -0.241 0.000 2.389 105 I HA 0.711 4.875 4.170 -0.010 0.000 0.288 105 I C -0.701 175.235 176.117 -0.301 0.000 0.999 105 I CA -0.757 60.335 61.300 -0.346 0.000 1.129 105 I CB 1.641 39.306 38.000 -0.558 0.000 1.288 105 I HN 0.713 nan 8.210 nan 0.000 0.444 106 A N 3.886 126.574 122.820 -0.220 0.000 2.539 106 A HA 0.482 4.796 4.320 -0.010 0.000 0.296 106 A C -1.130 176.431 177.584 -0.039 0.000 1.073 106 A CA -0.612 51.263 52.037 -0.271 0.000 0.700 106 A CB 1.617 20.340 19.000 -0.461 0.000 1.296 106 A HN 0.652 nan 8.150 nan 0.000 0.405 107 D N 1.228 121.649 120.400 0.035 0.000 2.455 107 D HA 0.204 4.838 4.640 -0.010 0.000 0.234 107 D C 0.097 176.531 176.300 0.223 0.000 1.224 107 D CA 0.098 54.215 54.000 0.195 0.000 0.999 107 D CB 0.255 41.200 40.800 0.241 0.000 1.072 107 D HN 0.353 nan 8.370 nan 0.000 0.514 108 D N 1.303 121.765 120.400 0.103 0.000 2.309 108 D HA -0.155 4.479 4.640 -0.010 0.000 0.212 108 D C 1.202 177.453 176.300 -0.081 0.000 0.968 108 D CA 0.846 54.848 54.000 0.002 0.000 0.882 108 D CB 0.058 40.778 40.800 -0.132 0.000 0.918 108 D HN 0.641 nan 8.370 nan 0.000 0.503 109 H N -0.689 118.459 119.070 0.129 0.000 2.548 109 H HA 0.079 4.628 4.556 -0.012 0.000 0.268 109 H C 1.126 176.510 175.328 0.094 0.000 0.975 109 H CA 0.180 56.285 56.048 0.095 0.000 1.195 109 H CB -0.129 29.676 29.762 0.071 0.000 1.397 109 H HN 0.270 nan 8.280 nan 0.000 0.572 110 C N 0.430 119.855 119.300 0.208 0.000 2.422 110 C HA 0.258 4.712 4.460 -0.010 0.000 0.364 110 C C 2.141 177.173 174.990 0.070 0.000 1.251 110 C CA -0.889 58.210 59.018 0.135 0.000 2.441 110 C CB 2.481 30.305 27.740 0.140 0.000 2.393 110 C HN 0.236 nan 8.230 nan 0.000 0.606 111 E N 1.045 121.254 120.200 0.014 0.000 2.033 111 E HA -0.239 4.105 4.350 -0.010 0.000 0.199 111 E C 2.044 178.592 176.600 -0.086 0.000 1.011 111 E CA 2.218 58.602 56.400 -0.027 0.000 0.815 111 E CB -0.502 29.173 29.700 -0.042 0.000 0.755 111 E HN 0.879 nan 8.360 nan 0.000 0.451 112 K N -0.806 119.469 120.400 -0.208 0.000 2.044 112 K HA -0.172 4.142 4.320 -0.010 0.000 0.210 112 K C 2.102 178.453 176.600 -0.415 0.000 1.049 112 K CA 2.048 58.072 56.287 -0.439 0.000 0.927 112 K CB -0.424 31.616 32.500 -0.768 0.000 0.713 112 K HN 0.182 nan 8.250 nan 0.000 0.443 113 W N -0.953 120.373 121.300 0.042 0.000 3.077 113 W HA 0.240 4.892 4.660 -0.014 0.000 0.266 113 W C 1.889 178.417 176.519 0.015 0.000 1.300 113 W CA -0.162 57.208 57.345 0.041 0.000 1.586 113 W CB 0.234 29.724 29.460 0.050 0.000 1.103 113 W HN 0.225 nan 8.180 nan 0.000 0.652 114 G N 0.133 109.026 108.800 0.155 0.000 2.603 114 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.214 114 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.214 114 G C 0.989 175.916 174.900 0.045 0.000 1.140 114 G CA 0.795 45.943 45.100 0.081 0.000 0.800 114 G HN 0.276 nan 8.290 nan 0.000 0.533 115 N N 0.599 119.313 118.700 0.024 0.000 2.380 115 N HA 0.541 5.275 4.740 -0.010 0.000 0.255 115 N C 0.746 176.262 175.510 0.010 0.000 1.158 115 N CA 0.227 53.279 53.050 0.003 0.000 0.878 115 N CB 0.344 38.818 38.487 -0.020 0.000 1.138 115 N HN 0.452 nan 8.380 nan 0.000 0.509 116 G N -0.576 108.261 108.800 0.061 0.000 2.601 116 G HA2 0.507 4.461 3.960 -0.010 0.000 0.317 116 G HA3 0.507 4.461 3.960 -0.010 0.000 0.317 116 G C -0.280 174.638 174.900 0.029 0.000 1.246 116 G CA -0.561 44.599 45.100 0.100 0.000 1.012 116 G HN 0.423 nan 8.290 nan 0.000 0.494 117 K N 0.687 121.066 120.400 -0.034 0.000 2.295 117 K HA 0.147 4.461 4.320 -0.010 0.000 0.270 117 K C -1.564 174.929 176.600 -0.179 0.000 1.011 117 K CA -1.288 54.856 56.287 -0.238 0.000 0.953 117 K CB 1.468 33.587 32.500 -0.636 0.000 0.956 117 K HN 0.064 nan 8.250 nan 0.000 0.477 118 P HA -0.221 nan 4.420 nan 0.000 0.217 118 P C 0.747 178.048 177.300 0.001 0.000 1.151 118 P CA 1.487 64.550 63.100 -0.063 0.000 0.849 118 P CB -0.077 31.593 31.700 -0.050 0.000 0.787 119 Y N -0.826 119.462 120.300 -0.020 0.000 2.578 119 Y HA 0.129 4.672 4.550 -0.012 0.000 0.297 119 Y C 1.227 177.112 175.900 -0.026 0.000 1.176 119 Y CA -0.116 57.947 58.100 -0.062 0.000 1.315 119 Y CB -1.789 36.569 38.460 -0.171 0.000 1.031 119 Y HN 0.078 nan 8.280 nan 0.000 0.524 120 E N 0.330 120.695 120.200 0.276 0.000 2.472 120 E HA 0.053 4.397 4.350 -0.010 0.000 0.196 120 E C 0.291 176.943 176.600 0.087 0.000 1.033 120 E CA -0.112 56.457 56.400 0.281 0.000 0.886 120 E CB 0.299 30.241 29.700 0.403 0.000 0.944 120 E HN 0.181 nan 8.360 nan 0.000 0.492 121 K N 0.750 121.204 120.400 0.090 0.000 2.168 121 K HA 0.114 4.428 4.320 -0.010 0.000 0.258 121 K C 0.062 176.670 176.600 0.014 0.000 1.010 121 K CA -0.530 55.785 56.287 0.046 0.000 0.929 121 K CB 0.842 33.373 32.500 0.052 0.000 0.998 121 K HN 0.011 nan 8.250 nan 0.000 0.479 122 C N 1.032 120.333 119.300 0.001 0.000 2.538 122 C HA 0.229 4.683 4.460 -0.010 0.000 0.408 122 C C 1.690 176.699 174.990 0.033 0.000 1.421 122 C CA 2.007 61.029 59.018 0.006 0.000 1.642 122 C CB -1.822 25.964 27.740 0.076 0.000 2.553 122 C HN 1.010 nan 8.230 nan 0.000 0.604 123 G N 3.806 112.611 108.800 0.009 0.000 2.199 123 G HA2 -0.062 3.892 3.960 -0.010 0.000 0.254 123 G HA3 -0.062 3.892 3.960 -0.010 0.000 0.254 123 G C 0.335 175.252 174.900 0.028 0.000 0.982 123 G CA 0.313 45.427 45.100 0.024 0.000 0.632 123 G HN 1.649 nan 8.290 nan 0.000 0.529 124 A N 0.563 123.411 122.820 0.045 0.000 2.386 124 A HA 0.585 4.899 4.320 -0.010 0.000 0.246 124 A C 0.726 178.345 177.584 0.058 0.000 1.089 124 A CA 0.168 52.247 52.037 0.069 0.000 0.790 124 A CB 0.201 19.273 19.000 0.121 0.000 1.042 124 A HN 0.669 nan 8.150 nan 0.000 0.497 125 I N 1.711 122.308 120.570 0.045 0.000 2.308 125 I HA 0.045 4.209 4.170 -0.010 0.000 0.293 125 I C 0.082 176.251 176.117 0.087 0.000 1.078 125 I CA -0.020 61.301 61.300 0.035 0.000 1.292 125 I CB -0.629 37.332 38.000 -0.066 0.000 1.423 125 I HN 0.630 nan 8.210 nan 0.000 0.493 126 Y N 6.082 126.396 120.300 0.023 0.000 2.712 126 Y HA 0.268 4.813 4.550 -0.009 0.000 0.333 126 Y C 1.535 177.342 175.900 -0.156 0.000 1.225 126 Y CA 1.542 59.627 58.100 -0.024 0.000 1.499 126 Y CB 0.603 39.068 38.460 0.008 0.000 1.288 126 Y HN 0.896 nan 8.280 nan 0.000 0.575 127 G N 3.446 111.244 108.800 -1.669 0.000 2.245 127 G HA2 -0.376 3.578 3.960 -0.010 0.000 0.264 127 G HA3 -0.376 3.578 3.960 -0.010 0.000 0.264 127 G C 0.459 174.472 174.900 -1.479 0.000 0.985 127 G CA 1.072 44.906 45.100 -2.109 0.000 0.625 127 G HN 0.810 nan 8.290 nan 0.000 0.536 128 H N -2.010 116.709 119.070 -0.586 0.000 2.602 128 H HA 0.598 5.147 4.556 -0.011 0.000 0.222 128 H C 0.072 175.465 175.328 0.109 0.000 0.886 128 H CA 0.619 56.513 56.048 -0.255 0.000 1.008 128 H CB 0.772 30.128 29.762 -0.676 0.000 1.380 128 H HN 0.497 nan 8.280 nan 0.000 0.417 129 L N 1.035 122.362 121.223 0.172 0.000 2.505 129 L HA 0.634 4.968 4.340 -0.010 0.000 0.266 129 L C 0.042 177.014 176.870 0.169 0.000 0.954 129 L CA -0.690 54.288 54.840 0.230 0.000 0.852 129 L CB 1.557 43.706 42.059 0.151 0.000 1.282 129 L HN 0.271 nan 8.230 nan 0.000 0.403 130 G N 2.790 111.687 108.800 0.161 0.000 2.606 130 G HA2 0.540 4.494 3.960 -0.010 0.000 0.252 130 G HA3 0.540 4.494 3.960 -0.010 0.000 0.252 130 G C -0.325 174.627 174.900 0.087 0.000 1.206 130 G CA -0.033 45.134 45.100 0.111 0.000 0.861 130 G HN 1.032 nan 8.290 nan 0.000 0.561 131 A N -0.385 122.477 122.820 0.069 0.000 2.304 131 A HA 0.460 4.774 4.320 -0.010 0.000 0.271 131 A C 1.699 179.313 177.584 0.052 0.000 1.091 131 A CA 0.142 52.214 52.037 0.058 0.000 0.812 131 A CB 0.848 19.880 19.000 0.053 0.000 1.056 131 A HN 1.602 nan 8.150 nan 0.000 0.489 132 V N -1.035 118.909 119.914 0.050 0.000 2.490 132 V HA -0.070 4.044 4.120 -0.010 0.000 0.250 132 V C 0.663 176.780 176.094 0.037 0.000 1.061 132 V CA 2.009 64.335 62.300 0.044 0.000 1.064 132 V CB -1.748 30.102 31.823 0.045 0.000 0.670 132 V HN 0.991 nan 8.190 nan 0.000 0.461 133 Q N 0.525 120.347 119.800 0.038 0.000 2.534 133 Q HA 0.497 4.831 4.340 -0.010 0.000 0.290 133 Q C -1.754 174.263 176.000 0.030 0.000 0.991 133 Q CA -0.613 55.208 55.803 0.031 0.000 0.783 133 Q CB 1.926 30.682 28.738 0.030 0.000 1.470 133 Q HN 0.464 nan 8.270 nan 0.000 0.406 134 D N -0.369 120.042 120.400 0.017 0.000 2.549 134 D HA 0.315 4.949 4.640 -0.010 0.000 0.270 134 D C -0.549 175.740 176.300 -0.018 0.000 1.181 134 D CA -0.537 53.464 54.000 0.002 0.000 1.070 134 D CB 0.746 41.542 40.800 -0.006 0.000 1.154 134 D HN 0.723 nan 8.370 nan 0.000 0.602 135 K N -1.555 118.798 120.400 -0.077 0.000 3.020 135 K HA -0.159 4.155 4.320 -0.010 0.000 0.266 135 K C 0.804 177.429 176.600 0.042 0.000 1.067 135 K CA 0.468 56.680 56.287 -0.125 0.000 0.780 135 K CB -1.690 30.710 32.500 -0.166 0.000 1.220 135 K HN 0.300 nan 8.250 nan 0.000 0.483 136 V N -0.057 119.892 119.914 0.060 0.000 2.591 136 V HA -0.075 4.039 4.120 -0.010 0.000 0.249 136 V C 1.333 177.501 176.094 0.123 0.000 1.053 136 V CA 1.203 63.556 62.300 0.089 0.000 1.068 136 V CB 0.407 32.278 31.823 0.081 0.000 0.689 136 V HN 0.372 nan 8.190 nan 0.000 0.462 137 V N 1.488 121.491 119.914 0.148 0.000 2.763 137 V HA 0.051 4.165 4.120 -0.010 0.000 0.306 137 V C 0.753 177.002 176.094 0.257 0.000 1.059 137 V CA -0.090 62.328 62.300 0.196 0.000 1.138 137 V CB 0.725 32.694 31.823 0.244 0.000 0.940 137 V HN 0.449 nan 8.190 nan 0.000 0.489 138 K N 4.634 125.114 120.400 0.133 0.000 2.132 138 K HA 0.309 4.623 4.320 -0.010 0.000 0.240 138 K C 0.066 176.668 176.600 0.003 0.000 1.036 138 K CA -0.479 55.846 56.287 0.063 0.000 0.888 138 K CB 0.450 32.926 32.500 -0.039 0.000 1.071 138 K HN 0.634 nan 8.250 nan 0.000 0.502 139 K N 1.332 121.580 120.400 -0.252 0.000 2.180 139 K HA 0.125 4.439 4.320 -0.010 0.000 0.251 139 K C -2.360 174.163 176.600 -0.128 0.000 1.014 139 K CA -1.584 54.497 56.287 -0.344 0.000 0.913 139 K CB 0.047 32.306 32.500 -0.401 0.000 1.008 139 K HN 0.274 nan 8.250 nan 0.000 0.490 140 P HA -0.129 nan 4.420 nan 0.000 0.264 140 P C 0.525 177.767 177.300 -0.098 0.000 1.179 140 P CA 1.167 64.251 63.100 -0.027 0.000 0.763 140 P CB 0.389 32.101 31.700 0.019 0.000 0.806 141 G N 0.978 109.687 108.800 -0.152 0.000 2.241 141 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.244 141 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.244 141 G C 0.080 174.789 174.900 -0.319 0.000 0.998 141 G CA -0.257 44.693 45.100 -0.251 0.000 0.621 141 G HN 0.525 nan 8.290 nan 0.000 0.519 142 E N -0.400 119.640 120.200 -0.268 0.000 2.248 142 E HA 0.502 4.846 4.350 -0.010 0.000 0.272 142 E C -0.417 175.975 176.600 -0.346 0.000 1.008 142 E CA -0.847 55.416 56.400 -0.229 0.000 0.856 142 E CB 0.696 30.323 29.700 -0.122 0.000 1.120 142 E HN 0.351 nan 8.360 nan 0.000 0.397 143 W N 1.851 123.069 121.300 -0.136 0.000 2.316 143 W HA 0.211 4.868 4.660 -0.005 0.000 0.311 143 W C 0.758 177.138 176.519 -0.232 0.000 1.217 143 W CA -0.304 56.936 57.345 -0.175 0.000 1.199 143 W CB 0.614 30.005 29.460 -0.115 0.000 1.202 143 W HN 0.162 nan 8.180 nan 0.000 0.528 144 N N 1.834 120.418 118.700 -0.194 0.000 2.459 144 N HA 0.298 5.032 4.740 -0.010 0.000 0.288 144 N C -0.855 174.583 175.510 -0.120 0.000 1.186 144 N CA -0.630 52.215 53.050 -0.341 0.000 0.917 144 N CB 1.772 39.625 38.487 -1.056 0.000 1.219 144 N HN 0.506 nan 8.380 nan 0.000 0.525 148 I N 4.189 124.772 120.570 0.022 0.000 2.410 148 I HA 0.393 4.557 4.170 -0.010 0.000 0.286 148 I C -0.504 175.585 176.117 -0.046 0.000 1.009 148 I CA -0.849 60.438 61.300 -0.021 0.000 1.111 148 I CB 2.058 40.031 38.000 -0.045 0.000 1.262 148 I HN 0.386 nan 8.210 nan 0.000 0.443 149 K N 5.482 125.839 120.400 -0.071 0.000 2.293 149 K HA 0.511 4.825 4.320 -0.010 0.000 0.267 149 K C -1.173 175.300 176.600 -0.212 0.000 1.010 149 K CA -0.507 55.713 56.287 -0.111 0.000 0.875 149 K CB 1.764 34.255 32.500 -0.015 0.000 1.106 149 K HN 0.548 nan 8.250 nan 0.000 0.450 150 C N 3.256 122.294 119.300 -0.435 0.000 2.248 150 C HA 0.411 4.865 4.460 -0.010 0.000 0.320 150 C C 0.387 175.237 174.990 -0.234 0.000 1.065 150 C CA -0.707 58.024 59.018 -0.478 0.000 1.558 150 C CB -0.606 26.440 27.740 -1.157 0.000 1.787 150 C HN 0.813 nan 8.230 nan 0.000 0.426 151 A N 3.100 125.899 122.820 -0.035 0.000 2.838 151 A HA 0.636 4.950 4.320 -0.010 0.000 0.337 151 A C 1.078 178.703 177.584 0.068 0.000 1.383 151 A CA 0.627 52.673 52.037 0.015 0.000 0.985 151 A CB -0.551 18.458 19.000 0.015 0.000 1.157 151 A HN 1.523 nan 8.150 nan 0.000 0.497 152 G N 1.544 110.376 108.800 0.054 0.000 2.660 152 G HA2 -0.404 3.550 3.960 -0.010 0.000 0.321 152 G HA3 -0.404 3.550 3.960 -0.010 0.000 0.321 152 G C 0.943 175.882 174.900 0.065 0.000 1.246 152 G CA 0.899 45.997 45.100 -0.003 0.000 1.000 152 G HN 0.693 nan 8.290 nan 0.000 0.550 153 Q N 0.324 120.160 119.800 0.061 0.000 2.488 153 Q HA 0.055 4.389 4.340 -0.010 0.000 0.211 153 Q C 0.737 176.816 176.000 0.132 0.000 0.967 153 Q CA 0.728 56.587 55.803 0.094 0.000 0.926 153 Q CB 0.141 28.933 28.738 0.089 0.000 0.992 153 Q HN 0.627 nan 8.270 nan 0.000 0.506 154 H N 0.085 119.181 119.070 0.044 0.000 2.556 154 H HA 0.387 4.937 4.556 -0.010 0.000 0.310 154 H C -0.633 174.690 175.328 -0.008 0.000 1.057 154 H CA -0.223 55.841 56.048 0.027 0.000 1.264 154 H CB 0.368 30.142 29.762 0.020 0.000 1.404 154 H HN -0.029 nan 8.280 nan 0.000 0.462 158 I N 5.396 126.001 120.570 0.058 0.000 2.406 158 I HA 0.631 4.795 4.170 -0.010 0.000 0.290 158 I C -1.022 175.155 176.117 0.099 0.000 0.999 158 I CA -0.774 60.575 61.300 0.082 0.000 1.124 158 I CB 1.894 39.952 38.000 0.096 0.000 1.289 158 I HN 0.444 nan 8.210 nan 0.000 0.441 159 L N 7.546 128.836 121.223 0.112 0.000 2.376 159 L HA 0.532 4.866 4.340 -0.010 0.000 0.275 159 L C -0.044 176.907 176.870 0.135 0.000 0.987 159 L CA -0.111 54.814 54.840 0.142 0.000 0.828 159 L CB 0.978 43.128 42.059 0.152 0.000 1.249 159 L HN 0.542 nan 8.230 nan 0.000 0.409 160 N N 4.477 123.267 118.700 0.150 0.000 2.707 160 N HA -0.225 4.509 4.740 -0.010 0.000 0.253 160 N C 1.018 176.588 175.510 0.101 0.000 0.998 160 N CA 1.335 54.458 53.050 0.121 0.000 0.751 160 N CB -1.082 37.455 38.487 0.084 0.000 0.920 160 N HN 1.248 nan 8.380 nan 0.000 0.539 161 G N -1.151 107.722 108.800 0.121 0.000 2.179 161 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.260 161 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.260 161 G C 0.006 174.952 174.900 0.078 0.000 0.977 161 G CA 0.960 46.113 45.100 0.088 0.000 0.641 161 G HN 0.754 nan 8.290 nan 0.000 0.533 162 K N 0.677 121.127 120.400 0.082 0.000 2.323 162 K HA 0.544 4.858 4.320 -0.010 0.000 0.259 162 K C 0.226 176.869 176.600 0.073 0.000 0.947 162 K CA -0.948 55.381 56.287 0.070 0.000 0.819 162 K CB 0.848 33.386 32.500 0.065 0.000 1.109 162 K HN 0.076 nan 8.250 nan 0.000 0.429 163 K N 4.436 124.875 120.400 0.066 0.000 2.378 163 K HA 0.047 4.361 4.320 -0.010 0.000 0.288 163 K C 0.525 177.160 176.600 0.058 0.000 1.057 163 K CA -0.095 56.230 56.287 0.063 0.000 0.971 163 K CB 0.571 33.108 32.500 0.061 0.000 0.975 163 K HN 0.585 nan 8.250 nan 0.000 0.475 164 V N 0.310 120.258 119.914 0.056 0.000 3.523 164 V HA 0.213 4.327 4.120 -0.010 0.000 0.255 164 V C 0.127 176.250 176.094 0.048 0.000 1.226 164 V CA 0.167 62.499 62.300 0.054 0.000 1.092 164 V CB 0.720 32.579 31.823 0.059 0.000 0.817 164 V HN 0.620 nan 8.190 nan 0.000 0.458 165 T N 0.809 115.386 114.554 0.039 0.000 3.032 165 T HA 0.624 4.968 4.350 -0.010 0.000 0.312 165 T C -0.941 173.762 174.700 0.005 0.000 1.078 165 T CA -0.252 61.864 62.100 0.027 0.000 1.028 165 T CB 2.844 71.721 68.868 0.014 0.000 1.091 165 T HN 0.581 nan 8.240 nan 0.000 0.457 171 K N 0.558 121.115 120.400 0.262 0.000 2.296 171 K HA 0.119 4.433 4.320 -0.010 0.000 0.200 171 K C -0.043 176.519 176.600 -0.064 0.000 1.048 171 K CA 0.481 56.794 56.287 0.044 0.000 0.966 171 K CB -0.019 32.405 32.500 -0.127 0.000 0.754 171 K HN 0.508 nan 8.250 nan 0.000 0.466 172 W N 3.296 124.638 121.300 0.070 0.000 1.496 172 W HA 0.030 4.684 4.660 -0.010 0.000 0.422 172 W C 0.782 177.343 176.519 0.071 0.000 0.638 172 W CA 0.322 57.711 57.345 0.072 0.000 2.105 172 W CB -0.196 29.337 29.460 0.120 0.000 1.639 172 W HN 0.168 nan 8.180 nan 0.000 0.304 173 T N -2.950 111.666 114.554 0.102 0.000 3.085 173 T HA -0.052 4.292 4.350 -0.010 0.000 0.263 173 T C 0.975 175.714 174.700 0.065 0.000 1.127 173 T CA 0.286 62.436 62.100 0.084 0.000 1.103 173 T CB 0.536 69.424 68.868 0.033 0.000 0.921 173 T HN 0.033 nan 8.240 nan 0.000 0.510 174 S N -0.257 115.467 115.700 0.040 0.000 2.549 174 S HA 0.623 5.087 4.470 -0.010 0.000 0.297 174 S C 1.085 175.724 174.600 0.066 0.000 1.115 174 S CA -0.394 57.823 58.200 0.030 0.000 1.059 174 S CB 1.299 64.486 63.200 -0.022 0.000 1.046 174 S HN 0.368 nan 8.310 nan 0.000 0.506 175 G N 1.106 109.935 108.800 0.048 0.000 3.126 175 G HA2 0.128 4.082 3.960 -0.010 0.000 0.224 175 G HA3 0.128 4.082 3.960 -0.010 0.000 0.224 175 G C 0.960 175.839 174.900 -0.036 0.000 1.142 175 G CA 0.519 45.640 45.100 0.036 0.000 0.759 175 G HN 0.832 nan 8.290 nan 0.000 0.550 176 T N -3.060 111.469 114.554 -0.042 0.000 2.978 176 T HA 0.335 4.679 4.350 -0.010 0.000 0.248 176 T C 0.631 175.280 174.700 -0.085 0.000 1.018 176 T CA 0.027 62.085 62.100 -0.069 0.000 1.026 176 T CB 0.653 69.497 68.868 -0.040 0.000 1.032 176 T HN -0.101 nan 8.240 nan 0.000 0.485 177 K N 2.164 122.521 120.400 -0.073 0.000 2.378 177 K HA 0.504 4.818 4.320 -0.010 0.000 0.252 177 K C -1.011 175.528 176.600 -0.101 0.000 0.931 177 K CA -0.660 55.578 56.287 -0.083 0.000 0.794 177 K CB 1.780 34.234 32.500 -0.076 0.000 1.181 177 K HN 0.079 nan 8.250 nan 0.000 0.425 178 N N 2.047 120.690 118.700 -0.095 0.000 2.467 178 N HA 0.135 4.869 4.740 -0.010 0.000 0.262 178 N C -1.719 173.612 175.510 -0.298 0.000 1.234 178 N CA -1.460 51.509 53.050 -0.135 0.000 0.952 178 N CB 0.445 38.967 38.487 0.058 0.000 1.158 178 N HN 0.135 nan 8.380 nan 0.000 0.463 179 P HA -0.182 nan 4.420 nan 0.000 0.216 179 P C 0.584 177.736 177.300 -0.247 0.000 1.154 179 P CA 1.446 64.264 63.100 -0.469 0.000 0.865 179 P CB 0.107 31.390 31.700 -0.695 0.000 0.789 180 D N -1.986 118.308 120.400 -0.178 0.000 2.378 180 D HA 0.009 4.643 4.640 -0.010 0.000 0.227 180 D C 1.438 177.692 176.300 -0.077 0.000 1.012 180 D CA 1.073 55.016 54.000 -0.095 0.000 0.905 180 D CB -0.920 39.853 40.800 -0.045 0.000 0.895 180 D HN 0.289 nan 8.370 nan 0.000 0.532 181 G N -0.165 108.581 108.800 -0.090 0.000 2.194 181 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.236 181 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.236 181 G C 0.383 175.251 174.900 -0.053 0.000 0.987 181 G CA 0.331 45.389 45.100 -0.070 0.000 0.635 181 G HN 0.888 nan 8.290 nan 0.000 0.520 182 S N 0.714 116.390 115.700 -0.041 0.000 2.572 182 S HA 0.458 4.922 4.470 -0.010 0.000 0.279 182 S C -0.130 174.455 174.600 -0.024 0.000 1.341 182 S CA -0.034 58.151 58.200 -0.025 0.000 1.043 182 S CB 1.351 64.547 63.200 -0.007 0.000 0.887 182 S HN 0.195 nan 8.310 nan 0.000 0.516 183 D N 1.556 121.943 120.400 -0.021 0.000 2.390 183 D HA 0.281 4.915 4.640 -0.010 0.000 0.249 183 D C 0.215 176.477 176.300 -0.063 0.000 1.144 183 D CA 0.104 54.080 54.000 -0.042 0.000 0.880 183 D CB 0.354 41.135 40.800 -0.031 0.000 1.182 183 D HN 0.531 nan 8.370 nan 0.000 0.451 184 I N 3.647 124.105 120.570 -0.188 0.000 2.474 184 I HA 0.123 4.287 4.170 -0.010 0.000 0.287 184 I C -1.851 174.014 176.117 -0.420 0.000 1.048 184 I CA -1.856 59.195 61.300 -0.415 0.000 1.383 184 I CB 0.671 38.391 38.000 -0.467 0.000 1.412 184 I HN 0.075 nan 8.210 nan 0.000 0.531 185 P HA -0.072 nan 4.420 nan 0.000 0.261 185 P C 0.629 177.542 177.300 -0.644 0.000 1.173 185 P CA 0.216 62.783 63.100 -0.888 0.000 0.760 185 P CB 0.463 31.104 31.700 -1.765 0.000 0.783 186 S N 2.007 117.534 115.700 -0.289 0.000 2.469 186 S HA -0.162 4.302 4.470 -0.010 0.000 0.238 186 S C 1.164 175.807 174.600 0.072 0.000 0.998 186 S CA 0.498 58.677 58.200 -0.035 0.000 0.957 186 S CB -1.074 62.190 63.200 0.107 0.000 0.764 186 S HN 0.726 nan 8.310 nan 0.000 0.514 187 W N 0.826 122.143 121.300 0.028 0.000 3.353 187 W HA 0.595 5.252 4.660 -0.005 0.000 0.304 187 W C -0.045 176.498 176.519 0.041 0.000 1.273 187 W CA -0.712 56.650 57.345 0.028 0.000 1.773 187 W CB -0.278 29.197 29.460 0.025 0.000 1.095 187 W HN 0.068 nan 8.180 nan 0.000 0.676 188 L N 3.171 124.283 121.223 -0.185 0.000 2.732 188 L HA 0.320 4.654 4.340 -0.010 0.000 0.246 188 L C -1.527 175.329 176.870 -0.024 0.000 1.407 188 L CA -1.453 53.344 54.840 -0.071 0.000 0.861 188 L CB 0.762 42.724 42.059 -0.162 0.000 1.161 188 L HN -0.250 nan 8.230 nan 0.000 0.510 189 P HA -0.033 nan 4.420 nan 0.000 0.241 189 P C 0.175 177.528 177.300 0.088 0.000 1.191 189 P CA 0.406 63.529 63.100 0.039 0.000 0.771 189 P CB 0.282 32.010 31.700 0.046 0.000 0.929 190 K N 1.767 122.256 120.400 0.150 0.000 2.312 190 K HA 0.271 4.585 4.320 -0.010 0.000 0.287 190 K C -2.353 174.404 176.600 0.263 0.000 1.062 190 K CA -2.002 54.397 56.287 0.186 0.000 0.934 190 K CB 0.047 32.663 32.500 0.192 0.000 1.027 190 K HN 0.023 nan 8.250 nan 0.000 0.478 191 P HA -0.073 nan 4.420 nan 0.000 0.263 191 P C 0.113 177.650 177.300 0.394 0.000 1.195 191 P CA 0.046 63.301 63.100 0.259 0.000 0.762 191 P CB 0.260 32.066 31.700 0.176 0.000 0.799 192 F N 2.491 122.535 119.950 0.156 0.000 2.365 192 F HA -0.086 4.434 4.527 -0.011 0.000 0.300 192 F C 2.283 178.142 175.800 0.099 0.000 1.090 192 F CA 0.886 58.918 58.000 0.054 0.000 1.408 192 F CB -1.533 37.386 39.000 -0.135 0.000 1.060 192 F HN 0.326 nan 8.300 nan 0.000 0.534 193 A N -0.369 122.656 122.820 0.342 0.000 2.125 193 A HA -0.158 4.156 4.320 -0.010 0.000 0.219 193 A C 1.901 179.564 177.584 0.131 0.000 1.156 193 A CA 1.555 53.722 52.037 0.217 0.000 0.671 193 A CB -0.570 18.548 19.000 0.196 0.000 0.794 193 A HN 0.461 nan 8.150 nan 0.000 0.459 194 E N -0.865 119.412 120.200 0.129 0.000 2.489 194 E HA 0.255 4.599 4.350 -0.010 0.000 0.204 194 E C -0.288 176.338 176.600 0.043 0.000 1.006 194 E CA -0.441 56.006 56.400 0.077 0.000 0.936 194 E CB 0.217 29.967 29.700 0.082 0.000 1.002 194 E HN 0.495 nan 8.360 nan 0.000 0.488 195 L N 2.880 124.122 121.223 0.032 0.000 2.456 195 L HA 0.160 4.494 4.340 -0.010 0.000 0.272 195 L C -1.959 174.861 176.870 -0.082 0.000 1.189 195 L CA -1.749 53.069 54.840 -0.037 0.000 0.846 195 L CB -0.197 41.779 42.059 -0.139 0.000 1.111 195 L HN -0.176 nan 8.230 nan 0.000 0.475 196 P HA 0.022 nan 4.420 nan 0.000 0.269 196 P C -0.015 177.085 177.300 -0.333 0.000 1.215 196 P CA -0.094 62.910 63.100 -0.160 0.000 0.780 196 P CB 0.468 32.102 31.700 -0.110 0.000 0.898 197 T N -1.365 112.880 114.554 -0.515 0.000 3.308 197 T HA 0.357 4.701 4.350 -0.010 0.000 0.270 197 T C -0.111 173.968 174.700 -1.035 0.000 0.992 197 T CA -0.553 60.801 62.100 -1.243 0.000 0.931 197 T CB -0.369 68.015 68.868 -0.806 0.000 1.142 197 T HN 0.360 nan 8.240 nan 0.000 0.525 198 K N -0.062 120.038 120.400 -0.500 0.000 2.525 198 K HA 0.646 4.960 4.320 -0.010 0.000 0.254 198 K C -0.777 175.799 176.600 -0.041 0.000 0.934 198 K CA -0.569 55.635 56.287 -0.138 0.000 0.802 198 K CB 1.690 34.113 32.500 -0.129 0.000 1.295 198 K HN 0.386 nan 8.250 nan 0.000 0.433 199 G N 1.936 110.752 108.800 0.027 0.000 2.325 199 G HA2 0.270 4.224 3.960 -0.010 0.000 0.295 199 G HA3 0.270 4.224 3.960 -0.010 0.000 0.295 199 G C -1.586 173.210 174.900 -0.173 0.000 1.274 199 G CA -0.999 44.024 45.100 -0.130 0.000 0.857 199 G HN 0.315 nan 8.290 nan 0.000 0.499 200 F N 0.051 120.082 119.950 0.134 0.000 2.490 200 F HA 0.592 5.113 4.527 -0.010 0.000 0.336 200 F C 1.098 177.055 175.800 0.263 0.000 1.178 200 F CA 0.123 58.238 58.000 0.192 0.000 1.301 200 F CB 0.575 39.653 39.000 0.129 0.000 1.175 200 F HN 0.151 nan 8.300 nan 0.000 0.593 201 I N 0.573 121.398 120.570 0.424 0.000 2.530 201 I HA 0.703 4.867 4.170 -0.010 0.000 0.297 201 I C 0.247 176.487 176.117 0.206 0.000 1.011 201 I CA -0.387 61.030 61.300 0.195 0.000 1.107 201 I CB 1.829 39.745 38.000 -0.141 0.000 1.285 201 I HN 0.676 nan 8.210 nan 0.000 0.436 202 G N 5.452 114.168 108.800 -0.140 0.000 2.692 202 G HA2 0.745 4.699 3.960 -0.010 0.000 0.291 202 G HA3 0.745 4.699 3.960 -0.010 0.000 0.291 202 G C -1.677 172.801 174.900 -0.703 0.000 1.423 202 G CA -0.603 44.054 45.100 -0.739 0.000 0.843 202 G HN 0.392 nan 8.290 nan 0.000 0.486 203 L N 0.998 121.732 121.223 -0.815 0.000 2.362 203 L HA 0.426 4.760 4.340 -0.010 0.000 0.275 203 L C 0.209 176.798 176.870 -0.468 0.000 0.998 203 L CA -0.913 53.561 54.840 -0.610 0.000 0.820 203 L CB 2.169 43.773 42.059 -0.759 0.000 1.270 203 L HN 0.442 nan 8.230 nan 0.000 0.415 204 Q N 1.116 120.774 119.800 -0.236 0.000 2.421 204 Q HA 0.206 4.540 4.340 -0.010 0.000 0.255 204 Q C 0.350 176.484 176.000 0.223 0.000 1.013 204 Q CA 0.065 55.828 55.803 -0.066 0.000 0.895 204 Q CB 1.550 30.288 28.738 -0.000 0.000 1.271 204 Q HN 0.846 nan 8.270 nan 0.000 0.460 205 G N 1.175 110.097 108.800 0.204 0.000 2.508 205 G HA2 0.094 4.048 3.960 -0.010 0.000 0.278 205 G HA3 0.094 4.048 3.960 -0.010 0.000 0.278 205 G C -0.467 174.399 174.900 -0.057 0.000 1.389 205 G CA -0.536 44.578 45.100 0.024 0.000 1.050 205 G HN 0.555 nan 8.290 nan 0.000 0.522 206 K N -0.096 120.177 120.400 -0.211 0.000 2.504 206 K HA -0.052 4.262 4.320 -0.010 0.000 0.278 206 K C -0.690 175.897 176.600 -0.021 0.000 1.025 206 K CA 0.398 56.593 56.287 -0.154 0.000 1.093 206 K CB -0.140 32.229 32.500 -0.218 0.000 0.873 206 K HN 0.613 nan 8.250 nan 0.000 0.483 207 H N 2.566 121.594 119.070 -0.070 0.000 2.469 207 H HA 0.344 4.896 4.556 -0.007 0.000 0.342 207 H C 0.707 176.039 175.328 0.008 0.000 1.115 207 H CA 0.913 56.954 56.048 -0.011 0.000 1.204 207 H CB 1.574 31.343 29.762 0.013 0.000 1.492 207 H HN 0.889 nan 8.280 nan 0.000 0.499 208 G N 3.586 112.261 108.800 -0.208 0.000 2.632 208 G HA2 -0.380 3.574 3.960 -0.010 0.000 0.322 208 G HA3 -0.380 3.574 3.960 -0.010 0.000 0.322 208 G C 0.508 175.382 174.900 -0.044 0.000 1.326 208 G CA 0.742 45.795 45.100 -0.079 0.000 0.986 208 G HN 0.705 nan 8.290 nan 0.000 0.541 209 D N 1.106 121.502 120.400 -0.007 0.000 2.561 209 D HA 0.463 5.097 4.640 -0.010 0.000 0.232 209 D C 0.043 176.337 176.300 -0.010 0.000 1.198 209 D CA 0.337 54.327 54.000 -0.017 0.000 0.826 209 D CB -0.226 40.568 40.800 -0.010 0.000 0.992 209 D HN 0.296 nan 8.370 nan 0.000 0.490 210 S N 0.003 115.699 115.700 -0.006 0.000 2.519 210 S HA 0.444 4.908 4.470 -0.010 0.000 0.309 210 S C 0.223 174.735 174.600 -0.146 0.000 1.100 210 S CA -0.687 57.497 58.200 -0.026 0.000 1.059 210 S CB 1.741 64.976 63.200 0.059 0.000 1.008 210 S HN 0.134 nan 8.310 nan 0.000 0.478 211 L N 2.961 124.015 121.223 -0.282 0.000 2.468 211 L HA 0.619 4.953 4.340 -0.010 0.000 0.254 211 L C -0.172 176.227 176.870 -0.785 0.000 1.171 211 L CA -0.553 53.905 54.840 -0.638 0.000 0.809 211 L CB 0.597 42.078 42.059 -0.964 0.000 1.155 211 L HN 0.589 nan 8.230 nan 0.000 0.473 212 I N -0.644 119.298 120.570 -1.047 0.000 2.841 212 I HA 0.404 4.568 4.170 -0.010 0.000 0.298 212 I C -1.781 173.764 176.117 -0.954 0.000 1.304 212 I CA -0.289 60.514 61.300 -0.828 0.000 1.019 212 I CB 2.091 39.795 38.000 -0.492 0.000 1.282 212 I HN 0.424 nan 8.210 nan 0.000 0.432 213 W N 5.979 127.039 121.300 -0.400 0.000 2.936 213 W HA 0.531 5.183 4.660 -0.014 0.000 0.338 213 W C -1.567 174.790 176.519 -0.269 0.000 1.121 213 W CA -0.606 56.617 57.345 -0.204 0.000 1.209 213 W CB 1.774 31.183 29.460 -0.084 0.000 1.420 213 W HN 0.222 nan 8.180 nan 0.000 0.516 214 F N 1.099 121.395 119.950 0.577 0.000 2.603 214 F HA 0.678 5.199 4.527 -0.010 0.000 0.317 214 F C 0.284 176.356 175.800 0.452 0.000 1.066 214 F CA -1.130 57.188 58.000 0.530 0.000 0.941 214 F CB 2.185 41.385 39.000 0.333 0.000 1.291 214 F HN 0.226 nan 8.300 nan 0.000 0.472 215 R N -0.210 120.573 120.500 0.470 0.000 2.752 215 R HA 0.496 4.830 4.340 -0.010 0.000 0.271 215 R C -1.101 175.242 176.300 0.072 0.000 1.026 215 R CA -1.045 55.152 56.100 0.162 0.000 0.901 215 R CB 0.884 31.117 30.300 -0.112 0.000 1.243 215 R HN 0.564 nan 8.270 nan 0.000 0.463 216 N N 0.037 118.734 118.700 -0.005 0.000 2.727 216 N HA -0.161 4.573 4.740 -0.010 0.000 0.249 216 N C -0.765 174.710 175.510 -0.058 0.000 1.048 216 N CA 1.113 54.131 53.050 -0.053 0.000 0.714 216 N CB -1.264 37.171 38.487 -0.088 0.000 0.959 216 N HN 0.567 nan 8.380 nan 0.000 0.544 217 I N 0.834 121.379 120.570 -0.041 0.000 2.421 217 I HA 0.039 4.203 4.170 -0.010 0.000 0.291 217 I C 0.966 176.988 176.117 -0.158 0.000 1.089 217 I CA 0.112 61.345 61.300 -0.112 0.000 1.354 217 I CB 0.262 38.154 38.000 -0.180 0.000 1.413 217 I HN 0.064 nan 8.210 nan 0.000 0.513 218 K N 6.891 127.203 120.400 -0.147 0.000 2.443 218 K HA 0.827 5.141 4.320 -0.010 0.000 0.251 218 K C -1.215 175.472 176.600 0.145 0.000 0.972 218 K CA -0.967 55.299 56.287 -0.034 0.000 0.833 218 K CB 3.024 35.507 32.500 -0.028 0.000 1.317 218 K HN 0.481 nan 8.250 nan 0.000 0.441 219 I N 0.791 121.518 120.570 0.262 0.000 2.686 219 I HA 0.494 4.658 4.170 -0.010 0.000 0.295 219 I C -1.559 174.651 176.117 0.156 0.000 1.114 219 I CA -0.734 60.675 61.300 0.183 0.000 1.038 219 I CB 1.953 39.789 38.000 -0.272 0.000 1.238 219 I HN 0.905 nan 8.210 nan 0.000 0.420 220 R N 4.194 124.672 120.500 -0.037 0.000 2.710 220 R HA 0.491 4.825 4.340 -0.010 0.000 0.270 220 R C -1.586 174.657 176.300 -0.094 0.000 1.021 220 R CA -0.680 55.281 56.100 -0.232 0.000 0.889 220 R CB 1.616 31.468 30.300 -0.747 0.000 1.243 220 R HN 0.537 nan 8.270 nan 0.000 0.464 221 S N 1.599 117.268 115.700 -0.053 0.000 2.572 221 S HA 0.270 4.734 4.470 -0.010 0.000 0.279 221 S C 0.455 175.025 174.600 -0.050 0.000 1.341 221 S CA -0.580 57.632 58.200 0.019 0.000 1.043 221 S CB 0.281 63.492 63.200 0.018 0.000 0.887 221 S HN 0.427 nan 8.310 nan 0.000 0.516 222 L N 0.000 121.219 121.223 -0.007 0.000 2.949 222 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 222 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 222 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502