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 2dwz_1_A DATA FIRST_RESID 4 DATA SEQUENCE CVSNIMICNL AYSGKLDELK ERILADKSLA TRTDQDSRTA LHWACSAGHT DATA SEQUENCE EIVEFLLQLG VPVNDKDDAG WSPLHIAASA GRDEIVKALL VKGAHVNAVN DATA SEQUENCE QNGCTPLHYA ASKNRHEIAV MLLEGGANPD AKDHYDATAM HRAAAKGNLK DATA SEQUENCE MVHILLFYKA STNIQDTEGN TPLHLACDEE RVEEAKFLVT QGASIYIENK DATA SEQUENCE EEKTPLQVAK GGLGLILKRL AEGEEA 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.873 174.990 -0.194 0.000 1.270 4 C CA 0.000 58.953 59.018 -0.109 0.000 1.963 4 C CB 0.000 27.672 27.740 -0.113 0.000 2.134 5 V N -1.120 118.578 119.914 -0.361 0.000 3.661 5 V HA 0.487 4.608 4.120 0.002 0.000 0.271 5 V C 0.588 176.270 176.094 -0.687 0.000 1.315 5 V CA 1.209 63.159 62.300 -0.583 0.000 1.072 5 V CB 0.052 31.247 31.823 -1.048 0.000 0.830 5 V HN 1.423 nan 8.190 nan 0.000 0.443 6 S N 1.325 116.684 115.700 -0.567 0.000 2.661 6 S HA 0.428 4.899 4.470 0.002 0.000 0.285 6 S C 0.491 174.961 174.600 -0.217 0.000 1.138 6 S CA -0.075 57.870 58.200 -0.425 0.000 0.855 6 S CB 1.839 64.685 63.200 -0.589 0.000 1.136 6 S HN 0.537 nan 8.310 nan 0.000 0.484 7 N N 1.564 120.190 118.700 -0.124 0.000 2.353 7 N HA 0.077 4.818 4.740 0.002 0.000 0.185 7 N C -0.126 175.348 175.510 -0.060 0.000 1.098 7 N CA 0.186 53.191 53.050 -0.075 0.000 0.872 7 N CB -0.049 38.414 38.487 -0.041 0.000 0.970 7 N HN 0.426 nan 8.380 nan 0.000 0.467 8 I N 1.846 122.375 120.570 -0.068 0.000 2.339 8 I HA 0.165 4.336 4.170 0.002 0.000 0.290 8 I C 1.646 177.728 176.117 -0.057 0.000 0.994 8 I CA -0.579 60.699 61.300 -0.037 0.000 1.191 8 I CB 1.615 39.617 38.000 0.005 0.000 1.343 8 I HN -0.025 nan 8.210 nan 0.000 0.458 9 M N 5.394 124.972 119.600 -0.038 0.000 2.082 9 M HA -0.240 4.240 4.480 0.002 0.000 0.258 9 M C 1.759 178.044 176.300 -0.026 0.000 1.069 9 M CA 2.267 57.544 55.300 -0.038 0.000 1.102 9 M CB -0.009 32.578 32.600 -0.022 0.000 1.336 9 M HN 0.617 nan 8.290 nan 0.000 0.404 10 I N 0.404 120.976 120.570 0.004 0.000 2.264 10 I HA -0.295 3.876 4.170 0.002 0.000 0.248 10 I C 2.199 178.342 176.117 0.044 0.000 1.111 10 I CA 1.465 62.786 61.300 0.035 0.000 1.382 10 I CB -0.509 37.530 38.000 0.065 0.000 1.060 10 I HN 0.504 nan 8.210 nan 0.000 0.418 11 C N 0.612 119.921 119.300 0.014 0.000 2.440 11 C HA -0.095 4.366 4.460 0.002 0.000 0.278 11 C C 2.541 177.424 174.990 -0.178 0.000 1.295 11 C CA 0.797 59.799 59.018 -0.026 0.000 1.738 11 C CB -1.582 26.084 27.740 -0.124 0.000 1.987 11 C HN 0.557 nan 8.230 nan 0.000 0.492 12 N N 1.078 119.663 118.700 -0.191 0.000 2.188 12 N HA -0.019 4.722 4.740 0.002 0.000 0.184 12 N C 1.620 177.119 175.510 -0.018 0.000 1.018 12 N CA 1.080 54.035 53.050 -0.158 0.000 0.858 12 N CB -0.395 38.008 38.487 -0.140 0.000 0.989 12 N HN 0.518 nan 8.380 nan 0.000 0.426 13 L N 0.557 121.776 121.223 -0.006 0.000 2.141 13 L HA -0.050 4.291 4.340 0.002 0.000 0.209 13 L C 2.415 179.308 176.870 0.038 0.000 1.094 13 L CA 0.765 55.608 54.840 0.005 0.000 0.763 13 L CB -0.412 41.645 42.059 -0.003 0.000 0.908 13 L HN 0.090 nan 8.230 nan 0.000 0.437 14 A N -0.548 122.339 122.820 0.111 0.000 1.873 14 A HA -0.265 4.056 4.320 0.002 0.000 0.215 14 A C 2.192 179.961 177.584 0.309 0.000 1.186 14 A CA 1.356 53.513 52.037 0.200 0.000 0.616 14 A CB -0.833 18.339 19.000 0.285 0.000 0.823 14 A HN 0.393 nan 8.150 nan 0.000 0.442 15 Y N 0.820 121.237 120.300 0.196 0.000 2.145 15 Y HA -0.155 4.395 4.550 0.001 0.000 0.286 15 Y C 2.876 178.928 175.900 0.253 0.000 1.145 15 Y CA 1.647 59.898 58.100 0.251 0.000 1.148 15 Y CB -0.542 37.982 38.460 0.107 0.000 0.981 15 Y HN 0.321 nan 8.280 nan 0.000 0.507 16 S N -0.255 115.515 115.700 0.115 0.000 2.547 16 S HA 0.012 4.483 4.470 0.002 0.000 0.235 16 S C 1.624 176.123 174.600 -0.168 0.000 0.980 16 S CA 1.055 59.252 58.200 -0.005 0.000 0.941 16 S CB -1.181 62.020 63.200 0.001 0.000 0.763 16 S HN 0.912 nan 8.310 nan 0.000 0.532 17 G N 1.134 109.706 108.800 -0.380 0.000 2.160 17 G HA2 -0.268 3.693 3.960 0.002 0.000 0.251 17 G HA3 -0.268 3.693 3.960 0.002 0.000 0.251 17 G C -0.041 174.595 174.900 -0.440 0.000 1.008 17 G CA 0.383 44.882 45.100 -1.002 0.000 0.724 17 G HN 0.582 nan 8.290 nan 0.000 0.514 18 K N 0.328 120.594 120.400 -0.223 0.000 2.155 18 K HA 0.355 4.676 4.320 0.002 0.000 0.240 18 K C 1.763 178.285 176.600 -0.131 0.000 1.193 18 K CA -0.376 55.823 56.287 -0.147 0.000 1.104 18 K CB 0.400 32.844 32.500 -0.093 0.000 1.558 18 K HN 0.277 nan 8.250 nan 0.000 0.313 19 L N 1.878 123.009 121.223 -0.153 0.000 2.013 19 L HA -0.259 4.082 4.340 0.002 0.000 0.212 19 L C 1.431 178.194 176.870 -0.178 0.000 1.073 19 L CA 2.071 56.822 54.840 -0.148 0.000 0.753 19 L CB -0.139 41.839 42.059 -0.136 0.000 0.890 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 D N -0.460 119.851 120.400 -0.148 0.000 2.078 20 D HA -0.252 4.389 4.640 0.002 0.000 0.193 20 D C 2.037 178.261 176.300 -0.127 0.000 0.990 20 D CA 1.775 55.689 54.000 -0.144 0.000 0.827 20 D CB -0.139 40.599 40.800 -0.103 0.000 0.975 20 D HN 0.588 nan 8.370 nan 0.000 0.451 21 E N 0.439 120.583 120.200 -0.093 0.000 2.110 21 E HA -0.165 4.186 4.350 0.002 0.000 0.193 21 E C 2.367 178.929 176.600 -0.062 0.000 0.988 21 E CA 0.360 56.719 56.400 -0.068 0.000 0.804 21 E CB -0.102 29.567 29.700 -0.052 0.000 0.745 21 E HN 0.147 nan 8.360 nan 0.000 0.458 22 L N 0.957 122.137 121.223 -0.072 0.000 2.046 22 L HA -0.195 4.146 4.340 0.002 0.000 0.208 22 L C 2.179 179.019 176.870 -0.050 0.000 1.077 22 L CA 1.587 56.406 54.840 -0.034 0.000 0.747 22 L CB -0.099 41.953 42.059 -0.011 0.000 0.896 22 L HN -0.026 nan 8.230 nan 0.000 0.432 23 K N -0.451 119.822 120.400 -0.211 0.000 2.057 23 K HA -0.223 4.098 4.320 0.002 0.000 0.206 23 K C 2.055 178.590 176.600 -0.108 0.000 1.050 23 K CA 1.492 57.567 56.287 -0.353 0.000 0.935 23 K CB -0.148 31.927 32.500 -0.707 0.000 0.715 23 K HN 0.280 nan 8.250 nan 0.000 0.439 24 E N 1.536 121.682 120.200 -0.091 0.000 2.085 24 E HA -0.168 4.183 4.350 0.002 0.000 0.194 24 E C 1.868 178.470 176.600 0.002 0.000 0.994 24 E CA 1.459 57.837 56.400 -0.036 0.000 0.801 24 E CB 0.068 29.744 29.700 -0.040 0.000 0.743 24 E HN 0.137 nan 8.360 nan 0.000 0.453 25 R N -0.365 120.139 120.500 0.008 0.000 2.090 25 R HA 0.063 4.404 4.340 0.002 0.000 0.228 25 R C 2.487 178.821 176.300 0.057 0.000 1.110 25 R CA 1.285 57.401 56.100 0.027 0.000 0.973 25 R CB -0.213 30.099 30.300 0.021 0.000 0.869 25 R HN 0.304 nan 8.270 nan 0.000 0.440 26 I N 0.774 121.402 120.570 0.096 0.000 2.286 26 I HA -0.239 3.932 4.170 0.002 0.000 0.245 26 I C 1.986 178.178 176.117 0.125 0.000 1.104 26 I CA 1.119 62.501 61.300 0.136 0.000 1.397 26 I CB -0.068 38.081 38.000 0.250 0.000 1.072 26 I HN 0.143 nan 8.210 nan 0.000 0.417 27 L N 0.395 121.701 121.223 0.138 0.000 2.275 27 L HA -0.105 4.236 4.340 0.002 0.000 0.215 27 L C 2.602 179.510 176.870 0.064 0.000 1.119 27 L CA 0.851 55.758 54.840 0.111 0.000 0.790 27 L CB -0.637 41.489 42.059 0.113 0.000 0.919 27 L HN 0.215 nan 8.230 nan 0.000 0.443 28 A N -1.173 121.678 122.820 0.051 0.000 2.123 28 A HA -0.077 4.244 4.320 0.002 0.000 0.214 28 A C 0.440 178.044 177.584 0.033 0.000 1.152 28 A CA 0.870 52.928 52.037 0.034 0.000 0.728 28 A CB 0.008 19.022 19.000 0.024 0.000 0.814 28 A HN 0.357 nan 8.150 nan 0.000 0.464 29 D N -1.285 119.141 120.400 0.042 0.000 2.474 29 D HA 0.162 4.803 4.640 0.002 0.000 0.234 29 D C 0.498 176.824 176.300 0.045 0.000 1.323 29 D CA -0.397 53.626 54.000 0.037 0.000 0.915 29 D CB 0.306 41.125 40.800 0.031 0.000 1.487 29 D HN -0.154 nan 8.370 nan 0.000 0.524 30 K N 0.379 120.803 120.400 0.041 0.000 2.228 30 K HA -0.149 4.171 4.320 0.002 0.000 0.205 30 K C 1.799 178.419 176.600 0.033 0.000 1.045 30 K CA 1.382 57.691 56.287 0.037 0.000 0.931 30 K CB -0.499 32.014 32.500 0.023 0.000 0.727 30 K HN 0.521 nan 8.250 nan 0.000 0.458 31 S N 1.020 116.739 115.700 0.031 0.000 2.399 31 S HA -0.081 4.390 4.470 0.002 0.000 0.231 31 S C 2.077 176.701 174.600 0.041 0.000 1.022 31 S CA 0.678 58.897 58.200 0.031 0.000 0.983 31 S CB -0.545 62.671 63.200 0.027 0.000 0.803 31 S HN 0.251 nan 8.310 nan 0.000 0.480 32 L N 1.114 122.366 121.223 0.048 0.000 2.261 32 L HA -0.060 4.281 4.340 0.002 0.000 0.216 32 L C 3.027 179.942 176.870 0.074 0.000 1.114 32 L CA 0.981 55.856 54.840 0.059 0.000 0.777 32 L CB -0.810 41.286 42.059 0.061 0.000 0.910 32 L HN 0.514 nan 8.230 nan 0.000 0.440 33 A N -0.337 122.523 122.820 0.066 0.000 2.067 33 A HA -0.136 4.185 4.320 0.002 0.000 0.219 33 A C 2.005 179.624 177.584 0.059 0.000 1.158 33 A CA 1.901 53.976 52.037 0.063 0.000 0.661 33 A CB -0.473 18.540 19.000 0.022 0.000 0.801 33 A HN 0.503 nan 8.150 nan 0.000 0.452 34 T N -4.101 110.487 114.554 0.057 0.000 3.170 34 T HA 0.300 4.651 4.350 0.002 0.000 0.288 34 T C 0.424 175.168 174.700 0.073 0.000 0.992 34 T CA -0.400 61.738 62.100 0.063 0.000 0.909 34 T CB -0.270 68.623 68.868 0.040 0.000 1.133 34 T HN 0.368 nan 8.240 nan 0.000 0.530 35 R N 2.663 123.208 120.500 0.074 0.000 2.590 35 R HA 0.351 4.692 4.340 0.002 0.000 0.274 35 R C -0.074 176.281 176.300 0.091 0.000 1.061 35 R CA 0.360 56.502 56.100 0.070 0.000 1.081 35 R CB 0.370 30.707 30.300 0.060 0.000 0.984 35 R HN 0.448 nan 8.270 nan 0.000 0.448 36 T N 0.431 115.030 114.554 0.076 0.000 2.929 36 T HA 0.325 4.676 4.350 0.002 0.000 0.284 36 T C -0.265 174.480 174.700 0.076 0.000 1.014 36 T CA -1.047 61.103 62.100 0.082 0.000 1.051 36 T CB 1.609 70.509 68.868 0.055 0.000 1.028 36 T HN 0.666 nan 8.240 nan 0.000 0.485 37 D N 0.541 121.001 120.400 0.098 0.000 2.560 37 D HA 0.134 4.775 4.640 0.002 0.000 0.277 37 D C 1.466 177.801 176.300 0.059 0.000 1.194 37 D CA -0.784 53.268 54.000 0.086 0.000 1.092 37 D CB 0.206 41.087 40.800 0.137 0.000 1.169 37 D HN 0.658 nan 8.370 nan 0.000 0.607 38 Q N -1.121 118.709 119.800 0.051 0.000 2.488 38 Q HA -0.058 4.283 4.340 0.002 0.000 0.211 38 Q C -0.373 175.644 176.000 0.027 0.000 0.967 38 Q CA 0.979 56.800 55.803 0.030 0.000 0.926 38 Q CB -0.217 28.531 28.738 0.018 0.000 0.992 38 Q HN 0.358 nan 8.270 nan 0.000 0.506 39 D N 0.476 120.903 120.400 0.046 0.000 2.440 39 D HA 0.125 4.766 4.640 0.002 0.000 0.216 39 D C -0.411 175.844 176.300 -0.074 0.000 1.150 39 D CA -0.085 53.911 54.000 -0.006 0.000 0.832 39 D CB 0.796 41.608 40.800 0.020 0.000 0.992 39 D HN 0.051 nan 8.370 nan 0.000 0.502 40 S N 0.611 116.287 115.700 -0.040 0.000 3.698 40 S HA -0.215 4.256 4.470 0.002 0.000 0.338 40 S C 0.387 174.875 174.600 -0.187 0.000 1.089 40 S CA 0.563 58.721 58.200 -0.070 0.000 0.991 40 S CB -0.980 62.179 63.200 -0.069 0.000 0.909 40 S HN 0.401 nan 8.310 nan 0.000 0.485 41 R N 0.698 121.114 120.500 -0.141 0.000 2.668 41 R HA 0.657 4.998 4.340 0.002 0.000 0.279 41 R C 0.643 177.044 176.300 0.168 0.000 0.976 41 R CA -0.244 55.693 56.100 -0.271 0.000 0.978 41 R CB 1.335 31.434 30.300 -0.335 0.000 1.133 41 R HN 0.417 nan 8.270 nan 0.000 0.484 42 T N -2.404 112.397 114.554 0.412 0.000 2.905 42 T HA 0.427 4.778 4.350 0.002 0.000 0.283 42 T C 1.168 176.120 174.700 0.419 0.000 1.031 42 T CA -0.365 61.950 62.100 0.357 0.000 1.002 42 T CB 1.591 70.615 68.868 0.259 0.000 1.200 42 T HN 0.510 nan 8.240 nan 0.000 0.560 43 A N 0.004 123.009 122.820 0.308 0.000 2.032 43 A HA -0.010 4.310 4.320 0.002 0.000 0.221 43 A C 2.130 179.870 177.584 0.261 0.000 1.165 43 A CA 1.712 53.934 52.037 0.308 0.000 0.645 43 A CB -1.136 17.992 19.000 0.214 0.000 0.807 43 A HN 0.791 nan 8.150 nan 0.000 0.453 44 L N -0.540 120.770 121.223 0.145 0.000 2.017 44 L HA -0.160 4.181 4.340 0.002 0.000 0.208 44 L C 2.231 179.081 176.870 -0.032 0.000 1.073 44 L CA 2.565 57.413 54.840 0.014 0.000 0.745 44 L CB -1.003 40.981 42.059 -0.124 0.000 0.894 44 L HN 0.565 nan 8.230 nan 0.000 0.432 45 H N -2.145 116.922 119.070 -0.005 0.000 2.290 45 H HA -0.194 4.363 4.556 0.001 0.000 0.298 45 H C 1.857 177.087 175.328 -0.163 0.000 1.087 45 H CA 2.745 58.695 56.048 -0.164 0.000 1.291 45 H CB -0.652 28.879 29.762 -0.386 0.000 1.369 45 H HN 0.419 nan 8.280 nan 0.000 0.492 46 W N 0.694 122.127 121.300 0.222 0.000 2.358 46 W HA -0.090 4.571 4.660 0.001 0.000 0.303 46 W C 2.837 179.518 176.519 0.270 0.000 1.208 46 W CA 0.947 58.429 57.345 0.229 0.000 1.274 46 W CB -0.365 29.217 29.460 0.204 0.000 1.138 46 W HN 0.183 nan 8.180 nan 0.000 0.515 47 A N -0.647 122.414 122.820 0.402 0.000 1.933 47 A HA -0.202 4.119 4.320 0.002 0.000 0.218 47 A C 1.883 179.578 177.584 0.184 0.000 1.175 47 A CA 1.787 54.007 52.037 0.305 0.000 0.628 47 A CB -1.322 17.821 19.000 0.239 0.000 0.814 47 A HN 0.376 nan 8.150 nan 0.000 0.444 48 C N -1.434 117.943 119.300 0.128 0.000 2.453 48 C HA -0.051 4.409 4.460 0.002 0.000 0.277 48 C C 3.315 178.346 174.990 0.068 0.000 1.262 48 C CA 1.347 60.404 59.018 0.065 0.000 1.718 48 C CB -1.001 26.753 27.740 0.023 0.000 2.031 48 C HN 0.701 nan 8.230 nan 0.000 0.480 49 S N 0.841 116.605 115.700 0.107 0.000 2.353 49 S HA -0.177 4.294 4.470 0.002 0.000 0.222 49 S C 1.992 176.678 174.600 0.143 0.000 1.035 49 S CA 1.907 60.184 58.200 0.129 0.000 1.025 49 S CB -0.375 62.927 63.200 0.170 0.000 0.902 49 S HN 0.612 nan 8.310 nan 0.000 0.440 50 A N -0.169 122.741 122.820 0.149 0.000 2.067 50 A HA 0.356 4.677 4.320 0.002 0.000 0.219 50 A C 1.866 179.221 177.584 -0.383 0.000 1.158 50 A CA 1.384 53.284 52.037 -0.229 0.000 0.661 50 A CB -1.274 17.453 19.000 -0.455 0.000 0.801 50 A HN 1.598 nan 8.150 nan 0.000 0.452 51 G N -1.534 107.141 108.800 -0.209 0.000 2.132 51 G HA2 -0.206 3.755 3.960 0.002 0.000 0.228 51 G HA3 -0.206 3.755 3.960 0.002 0.000 0.228 51 G C -0.093 174.697 174.900 -0.182 0.000 1.000 51 G CA 0.183 45.181 45.100 -0.169 0.000 0.693 51 G HN 0.677 nan 8.290 nan 0.000 0.515 52 H N 1.453 120.536 119.070 0.021 0.000 3.118 52 H HA 0.289 4.846 4.556 0.001 0.000 0.266 52 H C 1.884 177.234 175.328 0.036 0.000 1.465 52 H CA 0.657 56.717 56.048 0.019 0.000 1.460 52 H CB 0.255 30.029 29.762 0.018 0.000 1.661 52 H HN 0.243 nan 8.280 nan 0.000 0.516 53 T N 1.868 116.492 114.554 0.117 0.000 2.653 53 T HA -0.240 4.110 4.350 0.002 0.000 0.268 53 T C 1.956 176.715 174.700 0.098 0.000 1.035 53 T CA 1.706 63.856 62.100 0.084 0.000 1.154 53 T CB 0.233 69.135 68.868 0.057 0.000 0.862 53 T HN 0.451 nan 8.240 nan 0.000 0.441 54 E N 0.840 121.100 120.200 0.100 0.000 2.048 54 E HA -0.125 4.225 4.350 0.002 0.000 0.202 54 E C 2.052 178.729 176.600 0.128 0.000 1.021 54 E CA 1.286 57.740 56.400 0.090 0.000 0.825 54 E CB -0.557 29.175 29.700 0.054 0.000 0.756 54 E HN 0.528 nan 8.360 nan 0.000 0.454 55 I N -0.382 120.268 120.570 0.133 0.000 2.264 55 I HA -0.292 3.879 4.170 0.002 0.000 0.248 55 I C 2.164 178.400 176.117 0.199 0.000 1.111 55 I CA 0.822 62.228 61.300 0.177 0.000 1.382 55 I CB -0.238 37.853 38.000 0.151 0.000 1.060 55 I HN 0.062 nan 8.210 nan 0.000 0.418 56 V N 0.576 120.577 119.914 0.146 0.000 2.307 56 V HA -0.261 3.860 4.120 0.002 0.000 0.245 56 V C 2.323 178.463 176.094 0.077 0.000 1.045 56 V CA 1.871 64.229 62.300 0.096 0.000 1.024 56 V CB -0.685 31.178 31.823 0.067 0.000 0.651 56 V HN 0.435 nan 8.190 nan 0.000 0.449 57 E N -0.402 119.853 120.200 0.092 0.000 2.077 57 E HA -0.246 4.105 4.350 0.002 0.000 0.193 57 E C 2.064 178.717 176.600 0.089 0.000 0.989 57 E CA 1.623 58.068 56.400 0.075 0.000 0.800 57 E CB -0.282 29.466 29.700 0.080 0.000 0.746 57 E HN 0.598 nan 8.360 nan 0.000 0.452 58 F N 1.632 121.592 119.950 0.017 0.000 2.095 58 F HA -0.202 4.326 4.527 0.002 0.000 0.298 58 F C 1.880 177.689 175.800 0.014 0.000 1.104 58 F CA 1.374 59.382 58.000 0.014 0.000 1.232 58 F CB -0.242 38.767 39.000 0.015 0.000 0.987 58 F HN -0.087 nan 8.300 nan 0.000 0.475 59 L N -0.343 120.792 121.223 -0.148 0.000 2.093 59 L HA -0.227 4.114 4.340 0.002 0.000 0.208 59 L C 2.523 179.276 176.870 -0.196 0.000 1.085 59 L CA 1.013 55.718 54.840 -0.226 0.000 0.755 59 L CB -0.731 41.311 42.059 -0.029 0.000 0.904 59 L HN 0.227 nan 8.230 nan 0.000 0.435 60 L N -0.289 120.866 121.223 -0.112 0.000 2.027 60 L HA -0.213 4.128 4.340 0.002 0.000 0.206 60 L C 2.686 179.492 176.870 -0.106 0.000 1.074 60 L CA 1.255 56.042 54.840 -0.088 0.000 0.745 60 L CB -0.671 41.361 42.059 -0.045 0.000 0.898 60 L HN 0.393 nan 8.230 nan 0.000 0.433 61 Q N 0.364 120.094 119.800 -0.116 0.000 2.364 61 Q HA -0.179 4.162 4.340 0.002 0.000 0.207 61 Q C 1.896 177.803 176.000 -0.155 0.000 0.970 61 Q CA 1.495 57.237 55.803 -0.102 0.000 0.888 61 Q CB -0.603 28.098 28.738 -0.062 0.000 0.951 61 Q HN 0.494 nan 8.270 nan 0.000 0.469 62 L N -0.372 120.695 121.223 -0.259 0.000 2.478 62 L HA 0.182 4.523 4.340 0.002 0.000 0.223 62 L C 0.807 177.586 176.870 -0.152 0.000 1.140 62 L CA 0.763 55.440 54.840 -0.272 0.000 0.842 62 L CB -0.235 41.555 42.059 -0.449 0.000 0.953 62 L HN 0.655 nan 8.230 nan 0.000 0.452 63 G N 0.178 108.906 108.800 -0.120 0.000 2.136 63 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 63 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 63 G C 0.320 175.180 174.900 -0.067 0.000 0.989 63 G CA 0.276 45.330 45.100 -0.077 0.000 0.682 63 G HN 0.374 nan 8.290 nan 0.000 0.522 64 V N -2.024 117.842 119.914 -0.081 0.000 3.096 64 V HA 0.636 4.757 4.120 0.002 0.000 0.306 64 V C -1.078 174.985 176.094 -0.052 0.000 1.088 64 V CA -1.691 60.574 62.300 -0.058 0.000 1.129 64 V CB 0.382 32.171 31.823 -0.057 0.000 1.014 64 V HN 0.107 nan 8.190 nan 0.000 0.486 65 P HA 0.263 nan 4.420 nan 0.000 0.271 65 P C 0.374 177.631 177.300 -0.071 0.000 1.216 65 P CA 0.093 63.166 63.100 -0.045 0.000 0.776 65 P CB 1.043 32.729 31.700 -0.023 0.000 0.881 66 V N -0.534 119.323 119.914 -0.094 0.000 3.427 66 V HA 0.321 4.442 4.120 0.002 0.000 0.305 66 V C 0.494 176.501 176.094 -0.146 0.000 1.412 66 V CA 0.621 62.850 62.300 -0.118 0.000 1.086 66 V CB -0.785 30.977 31.823 -0.102 0.000 0.964 66 V HN 0.361 nan 8.190 nan 0.000 0.439 67 N N 0.269 118.876 118.700 -0.155 0.000 2.159 67 N HA 0.179 4.920 4.740 0.002 0.000 0.217 67 N C -0.571 174.911 175.510 -0.045 0.000 1.223 67 N CA -0.357 52.586 53.050 -0.179 0.000 0.896 67 N CB 0.501 38.722 38.487 -0.443 0.000 1.064 67 N HN 0.385 nan 8.380 nan 0.000 0.518 68 D N 1.967 122.372 120.400 0.009 0.000 2.424 68 D HA 0.066 4.707 4.640 0.002 0.000 0.244 68 D C 0.099 176.523 176.300 0.207 0.000 1.134 68 D CA 0.719 54.776 54.000 0.095 0.000 0.881 68 D CB 0.951 41.822 40.800 0.118 0.000 1.191 68 D HN 0.078 nan 8.370 nan 0.000 0.445 69 K N 1.759 122.250 120.400 0.151 0.000 2.110 69 K HA 0.216 4.536 4.320 0.002 0.000 0.263 69 K C 0.166 176.791 176.600 0.043 0.000 0.975 69 K CA -0.929 55.448 56.287 0.150 0.000 0.895 69 K CB 1.042 33.600 32.500 0.096 0.000 1.060 69 K HN 0.399 nan 8.250 nan 0.000 0.448 70 D N 0.203 120.572 120.400 -0.051 0.000 2.398 70 D HA -0.076 4.565 4.640 0.002 0.000 0.264 70 D C 0.482 176.741 176.300 -0.068 0.000 1.263 70 D CA -0.351 53.531 54.000 -0.197 0.000 1.037 70 D CB 0.195 40.782 40.800 -0.355 0.000 1.101 70 D HN 0.593 nan 8.370 nan 0.000 0.551 71 D N -1.755 118.598 120.400 -0.077 0.000 2.392 71 D HA -0.017 4.624 4.640 0.002 0.000 0.228 71 D C 1.179 177.482 176.300 0.004 0.000 1.003 71 D CA 0.858 54.841 54.000 -0.028 0.000 0.917 71 D CB -0.474 40.309 40.800 -0.030 0.000 0.890 71 D HN 0.405 nan 8.370 nan 0.000 0.532 72 A N -0.541 122.293 122.820 0.023 0.000 2.348 72 A HA 0.611 4.932 4.320 0.002 0.000 0.224 72 A C 1.910 179.633 177.584 0.232 0.000 1.227 72 A CA 0.261 52.370 52.037 0.119 0.000 0.885 72 A CB -0.253 18.783 19.000 0.059 0.000 0.933 72 A HN 0.452 nan 8.150 nan 0.000 0.506 73 G N -2.054 106.821 108.800 0.125 0.000 2.179 73 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 73 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 73 G C -0.160 174.714 174.900 -0.044 0.000 0.977 73 G CA 0.211 45.331 45.100 0.034 0.000 0.641 73 G HN 0.403 nan 8.290 nan 0.000 0.533 74 W N 2.210 123.388 121.300 -0.203 0.000 2.266 74 W HA 0.601 5.263 4.660 0.002 0.000 0.317 74 W C 1.047 177.579 176.519 0.021 0.000 1.310 74 W CA 0.033 57.241 57.345 -0.228 0.000 1.207 74 W CB 0.944 30.283 29.460 -0.202 0.000 1.199 74 W HN 0.512 nan 8.180 nan 0.000 0.544 75 S N 2.758 118.693 115.700 0.391 0.000 2.722 75 S HA 0.490 4.961 4.470 0.002 0.000 0.292 75 S C -1.932 172.825 174.600 0.262 0.000 1.135 75 S CA -1.391 57.006 58.200 0.328 0.000 1.003 75 S CB 2.060 65.423 63.200 0.272 0.000 1.067 75 S HN 0.204 nan 8.310 nan 0.000 0.546 76 P HA -0.070 nan 4.420 nan 0.000 0.216 76 P C 1.542 178.863 177.300 0.035 0.000 1.150 76 P CA 0.541 63.619 63.100 -0.037 0.000 0.837 76 P CB -0.003 31.593 31.700 -0.172 0.000 0.786 77 L N -1.435 119.800 121.223 0.020 0.000 2.093 77 L HA -0.163 4.178 4.340 0.002 0.000 0.208 77 L C 2.126 179.002 176.870 0.009 0.000 1.085 77 L CA 2.014 56.843 54.840 -0.019 0.000 0.755 77 L CB -1.343 40.663 42.059 -0.088 0.000 0.904 77 L HN 0.037 nan 8.230 nan 0.000 0.435 78 H N -0.867 118.235 119.070 0.053 0.000 2.293 78 H HA -0.135 4.422 4.556 0.001 0.000 0.300 78 H C 2.230 177.657 175.328 0.166 0.000 1.082 78 H CA 2.448 58.519 56.048 0.039 0.000 1.308 78 H CB -0.163 29.527 29.762 -0.120 0.000 1.375 78 H HN 0.294 nan 8.280 nan 0.000 0.495 79 I N 0.248 121.059 120.570 0.401 0.000 2.099 79 I HA -0.326 3.845 4.170 0.002 0.000 0.239 79 I C 2.748 178.953 176.117 0.147 0.000 1.066 79 I CA 1.124 62.587 61.300 0.272 0.000 1.324 79 I CB -0.554 37.532 38.000 0.144 0.000 1.037 79 I HN 0.334 nan 8.210 nan 0.000 0.401 80 A N 0.828 123.708 122.820 0.101 0.000 1.892 80 A HA -0.241 4.080 4.320 0.002 0.000 0.218 80 A C 2.538 180.164 177.584 0.070 0.000 1.188 80 A CA 2.307 54.381 52.037 0.062 0.000 0.631 80 A CB -0.964 18.057 19.000 0.035 0.000 0.822 80 A HN 0.490 nan 8.150 nan 0.000 0.447 81 A N -1.242 121.628 122.820 0.083 0.000 1.877 81 A HA -0.086 4.235 4.320 0.002 0.000 0.216 81 A C 2.504 180.166 177.584 0.131 0.000 1.186 81 A CA 2.166 54.257 52.037 0.090 0.000 0.620 81 A CB -0.981 18.067 19.000 0.081 0.000 0.822 81 A HN 0.539 nan 8.150 nan 0.000 0.443 82 S N -0.657 115.143 115.700 0.168 0.000 2.402 82 S HA 0.055 4.526 4.470 0.002 0.000 0.229 82 S C 1.899 176.570 174.600 0.120 0.000 1.021 82 S CA 1.204 59.511 58.200 0.178 0.000 0.974 82 S CB -0.344 62.934 63.200 0.131 0.000 0.800 82 S HN 0.769 nan 8.310 nan 0.000 0.484 83 A N -0.051 122.823 122.820 0.089 0.000 2.238 83 A HA 0.471 4.792 4.320 0.002 0.000 0.208 83 A C 1.458 179.073 177.584 0.052 0.000 1.177 83 A CA 0.771 52.843 52.037 0.058 0.000 0.804 83 A CB -1.029 17.995 19.000 0.041 0.000 0.823 83 A HN 1.231 nan 8.150 nan 0.000 0.482 84 G N 0.118 108.956 108.800 0.063 0.000 2.298 84 G HA2 -0.233 3.728 3.960 0.002 0.000 0.287 84 G HA3 -0.233 3.728 3.960 0.002 0.000 0.287 84 G C -0.043 174.877 174.900 0.034 0.000 1.075 84 G CA 0.035 45.167 45.100 0.053 0.000 0.960 84 G HN 0.382 nan 8.290 nan 0.000 0.502 85 R N 0.763 121.281 120.500 0.030 0.000 3.436 85 R HA 0.222 4.563 4.340 0.002 0.000 0.247 85 R C 0.989 177.301 176.300 0.020 0.000 1.434 85 R CA -0.376 55.735 56.100 0.018 0.000 1.543 85 R CB 0.040 30.348 30.300 0.012 0.000 1.289 85 R HN 0.414 nan 8.270 nan 0.000 0.664 86 D N 1.216 121.628 120.400 0.021 0.000 2.154 86 D HA -0.263 4.378 4.640 0.002 0.000 0.190 86 D C 1.287 177.595 176.300 0.014 0.000 1.003 86 D CA 1.646 55.657 54.000 0.019 0.000 0.849 86 D CB 0.378 41.190 40.800 0.019 0.000 0.942 86 D HN 0.299 nan 8.370 nan 0.000 0.446 87 E N 0.631 120.839 120.200 0.014 0.000 2.058 87 E HA -0.120 4.230 4.350 0.002 0.000 0.194 87 E C 2.287 178.896 176.600 0.014 0.000 0.997 87 E CA 0.618 57.027 56.400 0.014 0.000 0.801 87 E CB -0.355 29.355 29.700 0.017 0.000 0.746 87 E HN 0.362 nan 8.360 nan 0.000 0.450 88 I N -0.668 119.911 120.570 0.016 0.000 2.315 88 I HA -0.221 3.950 4.170 0.002 0.000 0.248 88 I C 2.104 178.225 176.117 0.007 0.000 1.117 88 I CA 0.478 61.787 61.300 0.015 0.000 1.404 88 I CB -0.078 37.934 38.000 0.020 0.000 1.071 88 I HN 0.016 nan 8.210 nan 0.000 0.419 89 V N 1.026 120.944 119.914 0.007 0.000 2.407 89 V HA -0.294 3.827 4.120 0.002 0.000 0.248 89 V C 2.531 178.622 176.094 -0.005 0.000 1.055 89 V CA 1.800 64.100 62.300 0.000 0.000 1.049 89 V CB -0.653 31.172 31.823 0.003 0.000 0.662 89 V HN 0.424 nan 8.190 nan 0.000 0.455 90 K N 0.311 120.711 120.400 -0.001 0.000 2.057 90 K HA -0.144 4.177 4.320 0.002 0.000 0.206 90 K C 2.189 178.788 176.600 -0.003 0.000 1.050 90 K CA 1.532 57.817 56.287 -0.002 0.000 0.935 90 K CB -0.262 32.239 32.500 0.002 0.000 0.715 90 K HN 0.415 nan 8.250 nan 0.000 0.439 91 A N 1.489 124.310 122.820 0.001 0.000 1.933 91 A HA -0.098 4.223 4.320 0.002 0.000 0.218 91 A C 2.149 179.728 177.584 -0.008 0.000 1.175 91 A CA 1.097 53.134 52.037 -0.000 0.000 0.628 91 A CB -0.501 18.503 19.000 0.006 0.000 0.814 91 A HN 0.308 nan 8.150 nan 0.000 0.444 92 L N -0.657 120.559 121.223 -0.012 0.000 2.056 92 L HA -0.169 4.171 4.340 0.002 0.000 0.207 92 L C 2.558 179.416 176.870 -0.021 0.000 1.078 92 L CA 1.021 55.846 54.840 -0.023 0.000 0.749 92 L CB -0.559 41.482 42.059 -0.029 0.000 0.901 92 L HN 0.378 nan 8.230 nan 0.000 0.433 93 L N -0.968 120.246 121.223 -0.015 0.000 2.042 93 L HA -0.226 4.115 4.340 0.002 0.000 0.210 93 L C 2.567 179.435 176.870 -0.004 0.000 1.076 93 L CA 0.963 55.796 54.840 -0.010 0.000 0.749 93 L CB -0.652 41.399 42.059 -0.013 0.000 0.893 93 L HN 0.070 nan 8.230 nan 0.000 0.432 94 V N -0.444 119.467 119.914 -0.005 0.000 2.332 94 V HA -0.268 3.852 4.120 0.002 0.000 0.248 94 V C 2.173 178.265 176.094 -0.004 0.000 1.055 94 V CA 1.586 63.885 62.300 -0.003 0.000 1.038 94 V CB -0.497 31.324 31.823 -0.003 0.000 0.651 94 V HN 0.359 nan 8.190 nan 0.000 0.450 95 K N 0.026 120.420 120.400 -0.010 0.000 2.569 95 K HA 0.157 4.478 4.320 0.002 0.000 0.193 95 K C 1.302 177.895 176.600 -0.011 0.000 1.026 95 K CA 0.782 57.060 56.287 -0.015 0.000 1.093 95 K CB -0.249 32.234 32.500 -0.028 0.000 0.849 95 K HN 0.644 nan 8.250 nan 0.000 0.509 96 G N 1.035 109.837 108.800 0.004 0.000 2.149 96 G HA2 -0.290 3.671 3.960 0.002 0.000 0.235 96 G HA3 -0.290 3.671 3.960 0.002 0.000 0.235 96 G C 0.248 175.173 174.900 0.042 0.000 1.018 96 G CA 0.149 45.269 45.100 0.034 0.000 0.728 96 G HN 0.477 nan 8.290 nan 0.000 0.508 97 A N 0.462 123.282 122.820 -0.001 0.000 2.540 97 A HA 0.464 4.785 4.320 0.002 0.000 0.239 97 A C 0.648 178.283 177.584 0.084 0.000 1.061 97 A CA -0.016 52.002 52.037 -0.033 0.000 0.758 97 A CB 0.025 19.000 19.000 -0.042 0.000 0.991 97 A HN 0.554 nan 8.150 nan 0.000 0.502 98 H N 2.794 121.845 119.070 -0.031 0.000 3.145 98 H HA 0.151 4.708 4.556 0.002 0.000 0.263 98 H C 1.566 176.855 175.328 -0.066 0.000 1.057 98 H CA 0.330 56.357 56.048 -0.034 0.000 1.477 98 H CB 0.193 29.946 29.762 -0.015 0.000 1.529 98 H HN 0.510 nan 8.280 nan 0.000 0.508 99 V N 0.551 120.491 119.914 0.045 0.000 2.759 99 V HA -0.111 4.010 4.120 0.002 0.000 0.256 99 V C 1.005 177.066 176.094 -0.055 0.000 1.080 99 V CA 1.295 63.575 62.300 -0.033 0.000 1.101 99 V CB 0.002 31.799 31.823 -0.043 0.000 0.698 99 V HN 0.512 nan 8.190 nan 0.000 0.477 100 N N 1.075 119.760 118.700 -0.025 0.000 2.234 100 N HA 0.451 5.192 4.740 0.002 0.000 0.227 100 N C 0.530 176.047 175.510 0.012 0.000 1.151 100 N CA 0.612 53.648 53.050 -0.023 0.000 0.865 100 N CB 1.025 39.497 38.487 -0.026 0.000 1.066 100 N HN 0.628 nan 8.380 nan 0.000 0.515 101 A N 0.909 123.750 122.820 0.035 0.000 2.462 101 A HA 0.395 4.716 4.320 0.002 0.000 0.243 101 A C 0.644 178.331 177.584 0.171 0.000 1.076 101 A CA -0.269 51.836 52.037 0.114 0.000 0.773 101 A CB 0.360 19.464 19.000 0.173 0.000 1.010 101 A HN 0.065 nan 8.150 nan 0.000 0.493 102 V N 0.931 120.939 119.914 0.157 0.000 2.715 102 V HA 0.698 4.818 4.120 0.002 0.000 0.310 102 V C -0.134 175.921 176.094 -0.065 0.000 1.054 102 V CA -0.936 61.419 62.300 0.092 0.000 0.928 102 V CB 1.549 33.370 31.823 -0.004 0.000 1.007 102 V HN 1.060 nan 8.190 nan 0.000 0.437 103 N N 2.539 121.041 118.700 -0.329 0.000 2.593 103 N HA 0.214 4.955 4.740 0.002 0.000 0.304 103 N C 1.053 176.408 175.510 -0.259 0.000 1.296 103 N CA -0.147 52.633 53.050 -0.451 0.000 0.950 103 N CB -0.007 37.897 38.487 -0.972 0.000 1.127 103 N HN 0.841 nan 8.380 nan 0.000 0.587 104 Q N -1.276 118.439 119.800 -0.141 0.000 2.234 104 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 104 Q C 0.293 176.213 176.000 -0.133 0.000 0.980 104 Q CA 1.675 57.453 55.803 -0.042 0.000 0.869 104 Q CB -0.605 28.169 28.738 0.059 0.000 0.912 104 Q HN 0.762 nan 8.270 nan 0.000 0.436 105 N N -0.334 118.216 118.700 -0.249 0.000 2.214 105 N HA 0.105 4.846 4.740 0.002 0.000 0.214 105 N C 0.721 175.750 175.510 -0.801 0.000 1.132 105 N CA 0.614 53.465 53.050 -0.331 0.000 0.856 105 N CB 1.048 39.538 38.487 0.004 0.000 1.020 105 N HN 0.423 nan 8.380 nan 0.000 0.509 106 G N 0.212 108.429 108.800 -0.971 0.000 2.157 106 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 106 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 106 G C 0.003 174.657 174.900 -0.410 0.000 0.979 106 G CA 0.165 44.822 45.100 -0.738 0.000 0.650 106 G HN 0.471 nan 8.290 nan 0.000 0.529 107 C N 1.624 120.665 119.300 -0.431 0.000 2.534 107 C HA 0.778 5.238 4.460 0.002 0.000 0.385 107 C C 1.232 176.234 174.990 0.020 0.000 1.264 107 C CA 0.476 59.225 59.018 -0.448 0.000 2.342 107 C CB 0.719 28.081 27.740 -0.631 0.000 2.564 107 C HN 0.805 nan 8.230 nan 0.000 0.603 108 T N 0.089 114.789 114.554 0.243 0.000 2.950 108 T HA 0.376 4.727 4.350 0.002 0.000 0.288 108 T C -2.148 172.594 174.700 0.069 0.000 1.035 108 T CA -1.531 60.662 62.100 0.155 0.000 1.028 108 T CB 1.333 70.243 68.868 0.070 0.000 1.109 108 T HN 0.302 nan 8.240 nan 0.000 0.514 109 P HA -0.112 nan 4.420 nan 0.000 0.217 109 P C 1.663 178.982 177.300 0.033 0.000 1.151 109 P CA 0.448 63.512 63.100 -0.060 0.000 0.849 109 P CB -0.053 31.527 31.700 -0.200 0.000 0.787 110 L N -1.221 119.969 121.223 -0.055 0.000 2.079 110 L HA -0.213 4.128 4.340 0.002 0.000 0.210 110 L C 2.089 178.888 176.870 -0.118 0.000 1.081 110 L CA 1.997 56.778 54.840 -0.098 0.000 0.752 110 L CB -1.417 40.544 42.059 -0.164 0.000 0.896 110 L HN 0.053 nan 8.230 nan 0.000 0.433 111 H N -2.191 116.783 119.070 -0.160 0.000 2.319 111 H HA -0.204 4.353 4.556 0.001 0.000 0.299 111 H C 1.877 177.036 175.328 -0.281 0.000 1.092 111 H CA 2.753 58.633 56.048 -0.281 0.000 1.302 111 H CB -0.259 29.200 29.762 -0.504 0.000 1.373 111 H HN 0.392 nan 8.280 nan 0.000 0.497 112 Y N -0.337 120.040 120.300 0.128 0.000 2.263 112 Y HA -0.084 4.467 4.550 0.001 0.000 0.292 112 Y C 2.616 178.560 175.900 0.073 0.000 1.130 112 Y CA 0.741 58.904 58.100 0.106 0.000 1.179 112 Y CB -0.621 37.913 38.460 0.123 0.000 0.998 112 Y HN 0.243 nan 8.280 nan 0.000 0.532 113 A N 0.168 123.088 122.820 0.166 0.000 1.902 113 A HA -0.135 4.186 4.320 0.002 0.000 0.217 113 A C 2.438 180.043 177.584 0.035 0.000 1.181 113 A CA 1.949 54.038 52.037 0.088 0.000 0.623 113 A CB -1.174 17.847 19.000 0.036 0.000 0.818 113 A HN 0.395 nan 8.150 nan 0.000 0.443 114 A N -0.982 121.838 122.820 -0.001 0.000 1.929 114 A HA -0.021 4.300 4.320 0.002 0.000 0.216 114 A C 2.456 180.044 177.584 0.007 0.000 1.176 114 A CA 1.955 53.974 52.037 -0.030 0.000 0.628 114 A CB -0.895 18.072 19.000 -0.054 0.000 0.816 114 A HN 0.582 nan 8.150 nan 0.000 0.444 115 S N -0.004 115.722 115.700 0.042 0.000 2.353 115 S HA -0.166 4.305 4.470 0.002 0.000 0.222 115 S C 1.656 176.308 174.600 0.086 0.000 1.035 115 S CA 1.727 59.969 58.200 0.071 0.000 1.025 115 S CB -0.307 62.954 63.200 0.101 0.000 0.902 115 S HN 0.578 nan 8.310 nan 0.000 0.440 116 K N 1.025 121.491 120.400 0.110 0.000 2.504 116 K HA 0.157 4.478 4.320 0.002 0.000 0.199 116 K C 0.321 176.975 176.600 0.091 0.000 1.028 116 K CA 0.199 56.550 56.287 0.107 0.000 1.164 116 K CB -0.220 32.357 32.500 0.130 0.000 0.877 116 K HN 0.460 nan 8.250 nan 0.000 0.508 117 N N 2.196 120.931 118.700 0.059 0.000 2.725 117 N HA -0.189 4.552 4.740 0.002 0.000 0.251 117 N C -1.271 174.301 175.510 0.103 0.000 1.031 117 N CA 0.459 53.531 53.050 0.038 0.000 0.720 117 N CB -0.690 37.864 38.487 0.112 0.000 0.930 117 N HN 0.228 nan 8.380 nan 0.000 0.543 118 R N 0.711 121.249 120.500 0.064 0.000 2.825 118 R HA 0.128 4.469 4.340 0.002 0.000 0.261 118 R C 0.708 177.061 176.300 0.089 0.000 1.341 118 R CA -0.555 55.618 56.100 0.121 0.000 1.353 118 R CB 0.163 30.517 30.300 0.090 0.000 1.191 118 R HN 0.425 nan 8.270 nan 0.000 0.590 119 H N 1.452 120.539 119.070 0.030 0.000 2.252 119 H HA -0.223 4.334 4.556 0.001 0.000 0.292 119 H C 1.348 176.686 175.328 0.017 0.000 1.082 119 H CA 2.108 58.173 56.048 0.028 0.000 1.229 119 H CB 0.174 29.951 29.762 0.024 0.000 1.353 119 H HN 0.447 nan 8.280 nan 0.000 0.488 120 E N 0.317 120.610 120.200 0.155 0.000 2.085 120 E HA -0.121 4.230 4.350 0.002 0.000 0.194 120 E C 2.376 178.998 176.600 0.037 0.000 0.994 120 E CA 1.220 57.664 56.400 0.074 0.000 0.801 120 E CB -0.323 29.409 29.700 0.053 0.000 0.743 120 E HN 0.471 nan 8.360 nan 0.000 0.453 121 I N 0.563 121.156 120.570 0.038 0.000 2.315 121 I HA -0.264 3.907 4.170 0.002 0.000 0.248 121 I C 2.287 178.394 176.117 -0.017 0.000 1.117 121 I CA 0.887 62.196 61.300 0.014 0.000 1.404 121 I CB -0.362 37.657 38.000 0.031 0.000 1.071 121 I HN 0.128 nan 8.210 nan 0.000 0.419 122 A N 0.736 123.545 122.820 -0.019 0.000 1.851 122 A HA -0.177 4.143 4.320 0.002 0.000 0.216 122 A C 2.427 179.943 177.584 -0.114 0.000 1.195 122 A CA 1.939 53.937 52.037 -0.065 0.000 0.622 122 A CB -1.084 17.877 19.000 -0.066 0.000 0.831 122 A HN 0.208 nan 8.150 nan 0.000 0.444 123 V N -0.022 119.851 119.914 -0.068 0.000 2.282 123 V HA -0.390 3.731 4.120 0.002 0.000 0.249 123 V C 2.677 178.694 176.094 -0.129 0.000 1.057 123 V CA 2.500 64.743 62.300 -0.095 0.000 1.032 123 V CB -0.790 31.048 31.823 0.024 0.000 0.645 123 V HN 0.587 nan 8.190 nan 0.000 0.447 124 M N -0.950 118.609 119.600 -0.067 0.000 2.082 124 M HA -0.242 4.239 4.480 0.002 0.000 0.258 124 M C 2.169 178.412 176.300 -0.094 0.000 1.069 124 M CA 2.048 57.312 55.300 -0.059 0.000 1.102 124 M CB -0.507 32.074 32.600 -0.031 0.000 1.336 124 M HN 0.294 nan 8.290 nan 0.000 0.404 125 L N -0.353 120.803 121.223 -0.112 0.000 2.017 125 L HA -0.223 4.118 4.340 0.002 0.000 0.208 125 L C 2.345 179.104 176.870 -0.186 0.000 1.073 125 L CA 1.175 55.940 54.840 -0.126 0.000 0.745 125 L CB -0.647 41.343 42.059 -0.115 0.000 0.894 125 L HN 0.332 nan 8.230 nan 0.000 0.432 126 L N -0.721 120.312 121.223 -0.318 0.000 2.046 126 L HA -0.174 4.167 4.340 0.002 0.000 0.208 126 L C 2.680 179.317 176.870 -0.389 0.000 1.077 126 L CA 0.961 55.497 54.840 -0.507 0.000 0.747 126 L CB -0.511 40.859 42.059 -1.149 0.000 0.896 126 L HN 0.231 nan 8.230 nan 0.000 0.432 127 E N 0.207 120.228 120.200 -0.299 0.000 2.265 127 E HA -0.133 4.218 4.350 0.002 0.000 0.196 127 E C 1.936 178.510 176.600 -0.044 0.000 0.996 127 E CA 1.158 57.514 56.400 -0.074 0.000 0.832 127 E CB -0.189 29.501 29.700 -0.018 0.000 0.756 127 E HN 0.490 nan 8.360 nan 0.000 0.491 128 G N -0.544 108.213 108.800 -0.072 0.000 3.233 128 G HA2 0.244 4.205 3.960 0.002 0.000 0.227 128 G HA3 0.244 4.205 3.960 0.002 0.000 0.227 128 G C 0.915 175.791 174.900 -0.039 0.000 1.175 128 G CA 0.266 45.341 45.100 -0.043 0.000 0.781 128 G HN 0.328 nan 8.290 nan 0.000 0.542 129 G N -1.266 107.506 108.800 -0.047 0.000 2.130 129 G HA2 0.156 4.117 3.960 0.002 0.000 0.216 129 G HA3 0.156 4.117 3.960 0.002 0.000 0.216 129 G C 0.443 175.314 174.900 -0.048 0.000 0.999 129 G CA 0.032 45.112 45.100 -0.033 0.000 0.686 129 G HN 1.263 nan 8.290 nan 0.000 0.515 130 A N -0.117 122.654 122.820 -0.081 0.000 2.425 130 A HA 0.600 4.921 4.320 0.002 0.000 0.249 130 A C 0.558 178.103 177.584 -0.065 0.000 1.084 130 A CA 0.327 52.314 52.037 -0.082 0.000 0.781 130 A CB 0.375 19.305 19.000 -0.117 0.000 1.019 130 A HN 0.946 nan 8.150 nan 0.000 0.490 131 N N 2.985 121.656 118.700 -0.049 0.000 2.401 131 N HA 0.192 4.933 4.740 0.002 0.000 0.255 131 N C -1.349 174.135 175.510 -0.044 0.000 1.110 131 N CA -2.052 50.981 53.050 -0.029 0.000 0.949 131 N CB 0.869 39.345 38.487 -0.018 0.000 1.110 131 N HN 0.311 nan 8.380 nan 0.000 0.490 132 P HA -0.078 nan 4.420 nan 0.000 0.221 132 P C -0.353 176.928 177.300 -0.032 0.000 1.145 132 P CA 1.071 64.157 63.100 -0.024 0.000 0.795 132 P CB 0.433 32.160 31.700 0.045 0.000 0.775 133 D N -0.458 119.935 120.400 -0.011 0.000 2.368 133 D HA 0.195 4.836 4.640 0.002 0.000 0.218 133 D C 0.645 176.949 176.300 0.007 0.000 1.112 133 D CA -0.150 53.854 54.000 0.006 0.000 0.834 133 D CB -0.186 40.629 40.800 0.025 0.000 0.953 133 D HN 0.077 nan 8.370 nan 0.000 0.505 134 A N 1.169 123.976 122.820 -0.022 0.000 2.561 134 A HA 0.018 4.339 4.320 0.002 0.000 0.251 134 A C 0.443 178.096 177.584 0.116 0.000 1.062 134 A CA 0.462 52.516 52.037 0.028 0.000 0.761 134 A CB 0.028 19.036 19.000 0.014 0.000 0.986 134 A HN -0.007 nan 8.150 nan 0.000 0.510 135 K N 2.244 122.716 120.400 0.119 0.000 2.182 135 K HA 0.378 4.699 4.320 0.002 0.000 0.262 135 K C -0.374 176.268 176.600 0.071 0.000 0.957 135 K CA -0.776 55.581 56.287 0.116 0.000 0.842 135 K CB 1.360 33.891 32.500 0.051 0.000 1.099 135 K HN 0.860 nan 8.250 nan 0.000 0.438 136 D N 0.088 120.477 120.400 -0.020 0.000 2.478 136 D HA 0.006 4.647 4.640 0.002 0.000 0.269 136 D C 0.604 176.886 176.300 -0.031 0.000 1.232 136 D CA -0.073 53.832 54.000 -0.158 0.000 1.059 136 D CB 0.285 40.863 40.800 -0.370 0.000 1.104 136 D HN 0.573 nan 8.370 nan 0.000 0.566 137 H N -1.765 117.180 119.070 -0.208 0.000 2.566 137 H HA -0.099 4.458 4.556 0.002 0.000 0.285 137 H C 0.003 174.964 175.328 -0.611 0.000 1.041 137 H CA 0.621 56.430 56.048 -0.398 0.000 1.207 137 H CB -0.037 29.422 29.762 -0.505 0.000 1.353 137 H HN 0.331 nan 8.280 nan 0.000 0.604 138 Y N -0.409 119.899 120.300 0.014 0.000 2.706 138 Y HA 0.097 4.648 4.550 0.002 0.000 0.255 138 Y C 0.100 175.955 175.900 -0.076 0.000 1.163 138 Y CA -0.701 57.380 58.100 -0.031 0.000 1.174 138 Y CB 0.425 38.856 38.460 -0.047 0.000 1.200 138 Y HN 0.018 nan 8.280 nan 0.000 0.544 139 D N 0.365 120.770 120.400 0.008 0.000 2.811 139 D HA -0.181 4.460 4.640 0.002 0.000 0.231 139 D C 0.180 176.399 176.300 -0.135 0.000 1.157 139 D CA 1.085 55.066 54.000 -0.033 0.000 0.716 139 D CB -0.903 39.882 40.800 -0.024 0.000 1.077 139 D HN 0.375 nan 8.370 nan 0.000 0.428 140 A N 0.267 123.007 122.820 -0.133 0.000 2.301 140 A HA 0.654 4.975 4.320 0.002 0.000 0.312 140 A C 0.888 178.479 177.584 0.012 0.000 1.182 140 A CA 0.170 52.018 52.037 -0.314 0.000 0.826 140 A CB 1.151 20.047 19.000 -0.173 0.000 1.134 140 A HN 0.175 nan 8.150 nan 0.000 0.501 141 T N -1.284 113.295 114.554 0.041 0.000 2.937 141 T HA 0.603 4.954 4.350 0.002 0.000 0.283 141 T C 1.299 176.047 174.700 0.079 0.000 1.012 141 T CA 0.036 62.238 62.100 0.170 0.000 0.997 141 T CB 1.253 70.238 68.868 0.196 0.000 1.136 141 T HN 1.218 nan 8.240 nan 0.000 0.551 142 A N 0.514 123.191 122.820 -0.238 0.000 1.940 142 A HA -0.041 4.280 4.320 0.002 0.000 0.219 142 A C 2.349 179.926 177.584 -0.011 0.000 1.176 142 A CA 1.897 53.815 52.037 -0.199 0.000 0.631 142 A CB -1.060 17.780 19.000 -0.267 0.000 0.814 142 A HN 0.921 nan 8.150 nan 0.000 0.446 143 M N -1.393 118.225 119.600 0.030 0.000 2.229 143 M HA -0.144 4.337 4.480 0.002 0.000 0.264 143 M C 2.002 178.327 176.300 0.041 0.000 1.063 143 M CA 1.419 56.735 55.300 0.027 0.000 1.114 143 M CB -0.348 32.250 32.600 -0.004 0.000 1.387 143 M HN 0.582 nan 8.290 nan 0.000 0.420 144 H N -0.447 118.637 119.070 0.024 0.000 2.321 144 H HA -0.117 4.440 4.556 0.001 0.000 0.300 144 H C 2.134 177.482 175.328 0.035 0.000 1.087 144 H CA 1.638 57.709 56.048 0.039 0.000 1.319 144 H CB -0.158 29.635 29.762 0.051 0.000 1.379 144 H HN 0.420 nan 8.280 nan 0.000 0.501 145 R N 0.318 120.922 120.500 0.174 0.000 2.120 145 R HA -0.060 4.281 4.340 0.002 0.000 0.234 145 R C 2.513 178.853 176.300 0.067 0.000 1.123 145 R CA 0.938 57.098 56.100 0.101 0.000 0.975 145 R CB -0.036 30.313 30.300 0.082 0.000 0.866 145 R HN 0.218 nan 8.270 nan 0.000 0.446 146 A N 0.793 123.643 122.820 0.051 0.000 1.872 146 A HA -0.005 4.316 4.320 0.002 0.000 0.214 146 A C 2.308 179.912 177.584 0.033 0.000 1.187 146 A CA 1.335 53.391 52.037 0.031 0.000 0.614 146 A CB -0.602 18.406 19.000 0.013 0.000 0.826 146 A HN 0.364 nan 8.150 nan 0.000 0.442 147 A N 0.025 122.862 122.820 0.029 0.000 1.933 147 A HA 0.145 4.466 4.320 0.002 0.000 0.218 147 A C 2.481 180.082 177.584 0.029 0.000 1.175 147 A CA 2.096 54.145 52.037 0.020 0.000 0.628 147 A CB -1.009 17.985 19.000 -0.012 0.000 0.814 147 A HN 1.049 nan 8.150 nan 0.000 0.444 148 A N -0.164 122.682 122.820 0.044 0.000 1.908 148 A HA -0.179 4.142 4.320 0.002 0.000 0.218 148 A C 2.020 179.628 177.584 0.040 0.000 1.181 148 A CA 1.916 53.982 52.037 0.048 0.000 0.627 148 A CB -0.367 18.671 19.000 0.063 0.000 0.818 148 A HN 0.532 nan 8.150 nan 0.000 0.445 149 K N -1.694 118.730 120.400 0.041 0.000 2.404 149 K HA 0.283 4.604 4.320 0.002 0.000 0.194 149 K C 0.914 177.535 176.600 0.035 0.000 1.023 149 K CA 0.472 56.782 56.287 0.039 0.000 1.094 149 K CB 0.124 32.651 32.500 0.045 0.000 0.841 149 K HN 0.676 nan 8.250 nan 0.000 0.523 150 G N 1.800 110.618 108.800 0.031 0.000 2.136 150 G HA2 -0.218 3.743 3.960 0.002 0.000 0.242 150 G HA3 -0.218 3.743 3.960 0.002 0.000 0.242 150 G C -0.384 174.533 174.900 0.028 0.000 0.989 150 G CA -0.352 44.764 45.100 0.026 0.000 0.682 150 G HN 0.260 nan 8.290 nan 0.000 0.522 151 N N 1.435 120.154 118.700 0.031 0.000 2.950 151 N HA 0.107 4.847 4.740 0.002 0.000 0.313 151 N C 1.763 177.287 175.510 0.023 0.000 1.213 151 N CA -0.155 52.915 53.050 0.033 0.000 1.184 151 N CB 0.419 38.916 38.487 0.017 0.000 1.454 151 N HN 0.360 nan 8.380 nan 0.000 0.532 152 L N 0.588 121.819 121.223 0.013 0.000 2.013 152 L HA -0.205 4.136 4.340 0.002 0.000 0.212 152 L C 1.702 178.554 176.870 -0.029 0.000 1.073 152 L CA 1.946 56.764 54.840 -0.037 0.000 0.753 152 L CB -0.215 41.793 42.059 -0.084 0.000 0.890 152 L HN 0.162 nan 8.230 nan 0.000 0.432 153 K N -0.888 119.544 120.400 0.053 0.000 2.097 153 K HA -0.194 4.127 4.320 0.002 0.000 0.205 153 K C 1.918 178.583 176.600 0.107 0.000 1.050 153 K CA 1.431 57.802 56.287 0.141 0.000 0.938 153 K CB -0.326 32.362 32.500 0.312 0.000 0.718 153 K HN 0.187 nan 8.250 nan 0.000 0.442 154 M N -0.113 119.472 119.600 -0.026 0.000 2.117 154 M HA -0.107 4.374 4.480 0.002 0.000 0.262 154 M C 1.599 177.921 176.300 0.037 0.000 1.065 154 M CA 1.522 56.752 55.300 -0.117 0.000 1.114 154 M CB -0.335 32.172 32.600 -0.154 0.000 1.361 154 M HN -0.052 nan 8.290 nan 0.000 0.408 155 V N -0.026 119.929 119.914 0.068 0.000 2.332 155 V HA -0.326 3.795 4.120 0.002 0.000 0.248 155 V C 2.630 178.857 176.094 0.221 0.000 1.055 155 V CA 2.229 64.602 62.300 0.120 0.000 1.038 155 V CB -1.325 30.576 31.823 0.131 0.000 0.651 155 V HN 0.571 nan 8.190 nan 0.000 0.450 156 H N 0.047 119.197 119.070 0.133 0.000 2.319 156 H HA -0.108 4.449 4.556 0.001 0.000 0.299 156 H C 2.264 177.738 175.328 0.243 0.000 1.092 156 H CA 2.138 58.292 56.048 0.177 0.000 1.302 156 H CB -0.224 29.580 29.762 0.070 0.000 1.373 156 H HN 0.371 nan 8.280 nan 0.000 0.497 157 I N 0.152 120.971 120.570 0.415 0.000 2.163 157 I HA -0.311 3.860 4.170 0.002 0.000 0.243 157 I C 2.608 178.989 176.117 0.441 0.000 1.085 157 I CA 1.004 62.565 61.300 0.435 0.000 1.347 157 I CB -0.335 37.804 38.000 0.232 0.000 1.044 157 I HN 0.166 nan 8.210 nan 0.000 0.408 158 L N -0.306 121.080 121.223 0.272 0.000 2.079 158 L HA -0.246 4.094 4.340 0.002 0.000 0.210 158 L C 2.521 179.519 176.870 0.215 0.000 1.081 158 L CA 0.899 55.868 54.840 0.216 0.000 0.752 158 L CB -0.503 41.618 42.059 0.104 0.000 0.896 158 L HN 0.252 nan 8.230 nan 0.000 0.433 159 L N -0.859 120.461 121.223 0.162 0.000 2.017 159 L HA -0.195 4.146 4.340 0.002 0.000 0.208 159 L C 2.381 179.267 176.870 0.026 0.000 1.073 159 L CA 1.832 56.696 54.840 0.040 0.000 0.745 159 L CB -1.051 40.974 42.059 -0.057 0.000 0.894 159 L HN 0.081 nan 8.230 nan 0.000 0.432 160 F N -1.770 118.234 119.950 0.090 0.000 2.192 160 F HA -0.281 4.247 4.527 0.001 0.000 0.301 160 F C 1.355 176.985 175.800 -0.284 0.000 1.079 160 F CA 1.080 59.015 58.000 -0.108 0.000 1.303 160 F CB -0.289 38.581 39.000 -0.217 0.000 1.024 160 F HN 0.092 nan 8.300 nan 0.000 0.494 161 Y N 0.073 120.502 120.300 0.215 0.000 2.718 161 Y HA 0.188 4.739 4.550 0.001 0.000 0.322 161 Y C 0.368 176.308 175.900 0.066 0.000 1.122 161 Y CA -0.795 57.376 58.100 0.118 0.000 1.348 161 Y CB -0.611 37.900 38.460 0.086 0.000 1.174 161 Y HN -0.122 nan 8.280 nan 0.000 0.523 162 K N -1.381 119.091 120.400 0.120 0.000 3.129 162 K HA -0.226 4.095 4.320 0.002 0.000 0.273 162 K C 0.188 176.824 176.600 0.060 0.000 1.123 162 K CA 0.783 57.110 56.287 0.066 0.000 0.800 162 K CB -1.998 30.538 32.500 0.061 0.000 1.238 162 K HN 0.381 nan 8.250 nan 0.000 0.492 163 A N 0.454 123.317 122.820 0.071 0.000 2.462 163 A HA 0.435 4.756 4.320 0.002 0.000 0.243 163 A C 0.668 178.261 177.584 0.016 0.000 1.076 163 A CA 0.445 52.510 52.037 0.047 0.000 0.773 163 A CB 0.677 19.710 19.000 0.055 0.000 1.010 163 A HN 0.321 nan 8.150 nan 0.000 0.493 164 S N 0.202 115.911 115.700 0.016 0.000 2.584 164 S HA 0.369 4.840 4.470 0.002 0.000 0.273 164 S C 1.310 175.904 174.600 -0.011 0.000 1.311 164 S CA 0.185 58.387 58.200 0.004 0.000 1.034 164 S CB 0.533 63.746 63.200 0.020 0.000 0.939 164 S HN 1.200 nan 8.310 nan 0.000 0.513 165 T N 0.732 115.267 114.554 -0.032 0.000 3.054 165 T HA 0.294 4.645 4.350 0.002 0.000 0.255 165 T C 0.410 175.081 174.700 -0.049 0.000 1.035 165 T CA -0.249 61.816 62.100 -0.059 0.000 0.941 165 T CB -0.195 68.620 68.868 -0.087 0.000 1.026 165 T HN 0.582 nan 8.240 nan 0.000 0.533 166 N N 1.252 119.947 118.700 -0.008 0.000 2.291 166 N HA 0.251 4.992 4.740 0.002 0.000 0.244 166 N C -0.571 174.980 175.510 0.068 0.000 1.216 166 N CA -0.303 52.761 53.050 0.023 0.000 0.879 166 N CB 0.848 39.349 38.487 0.024 0.000 1.167 166 N HN 0.340 nan 8.380 nan 0.000 0.515 167 I N 1.785 122.414 120.570 0.098 0.000 2.588 167 I HA 0.062 4.233 4.170 0.002 0.000 0.283 167 I C 0.811 177.073 176.117 0.242 0.000 1.119 167 I CA 0.155 61.549 61.300 0.158 0.000 1.419 167 I CB 0.309 38.425 38.000 0.193 0.000 1.394 167 I HN -0.088 nan 8.210 nan 0.000 0.562 168 Q N 4.003 123.901 119.800 0.163 0.000 2.256 168 Q HA 0.264 4.605 4.340 0.002 0.000 0.257 168 Q C -0.473 175.574 176.000 0.078 0.000 0.936 168 Q CA -0.857 55.036 55.803 0.151 0.000 0.903 168 Q CB 1.879 30.663 28.738 0.077 0.000 1.263 168 Q HN 0.592 nan 8.270 nan 0.000 0.440 169 D N -0.167 120.264 120.400 0.051 0.000 2.478 169 D HA -0.016 4.625 4.640 0.002 0.000 0.269 169 D C 1.065 177.365 176.300 -0.000 0.000 1.232 169 D CA -0.321 53.648 54.000 -0.052 0.000 1.059 169 D CB 0.164 40.886 40.800 -0.130 0.000 1.104 169 D HN 0.570 nan 8.370 nan 0.000 0.566 170 T N -3.338 111.230 114.554 0.024 0.000 2.946 170 T HA -0.153 4.198 4.350 0.002 0.000 0.271 170 T C 0.955 175.668 174.700 0.022 0.000 1.104 170 T CA 1.091 63.214 62.100 0.037 0.000 1.114 170 T CB -0.450 68.472 68.868 0.092 0.000 0.867 170 T HN 0.541 nan 8.240 nan 0.000 0.513 171 E N 0.446 120.649 120.200 0.006 0.000 2.474 171 E HA 0.360 4.711 4.350 0.002 0.000 0.195 171 E C 1.487 178.054 176.600 -0.055 0.000 1.039 171 E CA 0.076 56.466 56.400 -0.017 0.000 0.881 171 E CB 0.140 29.828 29.700 -0.019 0.000 0.970 171 E HN 0.647 nan 8.360 nan 0.000 0.486 172 G N 1.869 110.638 108.800 -0.051 0.000 2.176 172 G HA2 -0.225 3.736 3.960 0.002 0.000 0.253 172 G HA3 -0.225 3.736 3.960 0.002 0.000 0.253 172 G C 0.054 174.830 174.900 -0.206 0.000 0.979 172 G CA -0.218 44.829 45.100 -0.087 0.000 0.641 172 G HN 0.165 nan 8.290 nan 0.000 0.530 173 N N 1.341 119.930 118.700 -0.186 0.000 2.529 173 N HA 0.525 5.266 4.740 0.002 0.000 0.278 173 N C 0.616 176.200 175.510 0.124 0.000 1.146 173 N CA 0.824 53.718 53.050 -0.261 0.000 0.980 173 N CB 1.346 39.783 38.487 -0.084 0.000 1.124 173 N HN 0.583 nan 8.380 nan 0.000 0.458 174 T N -2.077 112.638 114.554 0.268 0.000 2.952 174 T HA 0.390 4.741 4.350 0.002 0.000 0.286 174 T C -1.966 172.677 174.700 -0.095 0.000 1.024 174 T CA -1.941 60.237 62.100 0.129 0.000 1.029 174 T CB 2.025 70.990 68.868 0.161 0.000 1.094 174 T HN 0.054 nan 8.240 nan 0.000 0.515 175 P HA -0.106 nan 4.420 nan 0.000 0.217 175 P C 1.598 178.834 177.300 -0.107 0.000 1.148 175 P CA 0.424 63.325 63.100 -0.331 0.000 0.834 175 P CB -0.025 31.480 31.700 -0.325 0.000 0.783 176 L N -1.293 119.876 121.223 -0.090 0.000 2.046 176 L HA -0.196 4.145 4.340 0.002 0.000 0.208 176 L C 2.121 178.945 176.870 -0.078 0.000 1.077 176 L CA 2.032 56.814 54.840 -0.097 0.000 0.747 176 L CB -1.460 40.506 42.059 -0.156 0.000 0.896 176 L HN 0.040 nan 8.230 nan 0.000 0.432 177 H N -1.415 117.628 119.070 -0.045 0.000 2.265 177 H HA -0.203 4.353 4.556 0.001 0.000 0.295 177 H C 2.039 177.363 175.328 -0.006 0.000 1.084 177 H CA 2.293 58.332 56.048 -0.016 0.000 1.261 177 H CB -0.350 29.417 29.762 0.008 0.000 1.360 177 H HN 0.185 nan 8.280 nan 0.000 0.487 178 L N 0.423 121.734 121.223 0.146 0.000 2.013 178 L HA -0.229 4.112 4.340 0.002 0.000 0.212 178 L C 2.642 179.542 176.870 0.049 0.000 1.073 178 L CA 1.904 56.797 54.840 0.089 0.000 0.753 178 L CB -1.258 40.853 42.059 0.086 0.000 0.890 178 L HN 0.381 nan 8.230 nan 0.000 0.432 179 A N -1.553 121.281 122.820 0.024 0.000 1.883 179 A HA -0.271 4.050 4.320 0.002 0.000 0.217 179 A C 2.485 180.073 177.584 0.006 0.000 1.186 179 A CA 2.114 54.157 52.037 0.010 0.000 0.624 179 A CB -1.324 17.673 19.000 -0.005 0.000 0.822 179 A HN 0.559 nan 8.150 nan 0.000 0.444 180 C N -1.106 118.192 119.300 -0.004 0.000 2.453 180 C HA -0.057 4.404 4.460 0.002 0.000 0.277 180 C C 2.495 177.492 174.990 0.011 0.000 1.262 180 C CA 1.121 60.133 59.018 -0.010 0.000 1.718 180 C CB -1.271 26.446 27.740 -0.039 0.000 2.031 180 C HN 0.806 nan 8.230 nan 0.000 0.480 181 D N 0.755 121.174 120.400 0.032 0.000 2.133 181 D HA -0.158 4.483 4.640 0.002 0.000 0.195 181 D C 1.780 178.096 176.300 0.027 0.000 0.997 181 D CA 1.295 55.317 54.000 0.037 0.000 0.840 181 D CB -0.162 40.670 40.800 0.052 0.000 0.947 181 D HN 0.580 nan 8.370 nan 0.000 0.452 182 E N -0.083 120.133 120.200 0.027 0.000 2.437 182 E HA 0.016 4.367 4.350 0.002 0.000 0.189 182 E C -0.313 176.297 176.600 0.017 0.000 1.054 182 E CA 0.092 56.505 56.400 0.023 0.000 0.874 182 E CB 0.127 29.843 29.700 0.027 0.000 1.011 182 E HN 0.422 nan 8.360 nan 0.000 0.474 183 E N 1.061 121.269 120.200 0.013 0.000 2.440 183 E HA -0.205 4.146 4.350 0.002 0.000 0.246 183 E C -0.476 176.129 176.600 0.008 0.000 1.165 183 E CA 0.153 56.558 56.400 0.008 0.000 0.726 183 E CB -0.827 28.878 29.700 0.008 0.000 1.271 183 E HN 0.142 nan 8.360 nan 0.000 0.397 184 R N 0.796 121.302 120.500 0.010 0.000 3.247 184 R HA 0.099 4.439 4.340 0.002 0.000 0.212 184 R C 1.275 177.581 176.300 0.009 0.000 1.604 184 R CA -0.031 56.077 56.100 0.012 0.000 1.279 184 R CB -0.348 29.962 30.300 0.016 0.000 1.277 184 R HN 0.058 nan 8.270 nan 0.000 0.669 185 V N 1.473 121.391 119.914 0.007 0.000 2.215 185 V HA -0.328 3.792 4.120 0.002 0.000 0.249 185 V C 2.120 178.222 176.094 0.012 0.000 1.054 185 V CA 1.864 64.167 62.300 0.005 0.000 1.012 185 V CB -0.178 31.648 31.823 0.004 0.000 0.639 185 V HN 0.481 nan 8.190 nan 0.000 0.448 186 E N -0.149 120.059 120.200 0.013 0.000 2.070 186 E HA -0.254 4.097 4.350 0.002 0.000 0.197 186 E C 2.204 178.832 176.600 0.046 0.000 1.004 186 E CA 1.483 57.895 56.400 0.020 0.000 0.805 186 E CB -0.439 29.261 29.700 -0.001 0.000 0.744 186 E HN 0.685 nan 8.360 nan 0.000 0.451 187 E N 0.451 120.672 120.200 0.035 0.000 2.058 187 E HA -0.201 4.150 4.350 0.002 0.000 0.194 187 E C 2.038 178.694 176.600 0.093 0.000 0.997 187 E CA 1.140 57.581 56.400 0.068 0.000 0.801 187 E CB -0.109 29.615 29.700 0.040 0.000 0.746 187 E HN 0.220 nan 8.360 nan 0.000 0.450 188 A N 1.875 124.718 122.820 0.038 0.000 1.851 188 A HA -0.261 4.060 4.320 0.002 0.000 0.216 188 A C 2.001 179.584 177.584 -0.001 0.000 1.195 188 A CA 1.897 53.934 52.037 0.001 0.000 0.622 188 A CB -0.464 18.524 19.000 -0.020 0.000 0.831 188 A HN 0.109 nan 8.150 nan 0.000 0.444 189 K N -1.646 118.766 120.400 0.019 0.000 2.063 189 K HA -0.181 4.140 4.320 0.002 0.000 0.208 189 K C 1.853 178.470 176.600 0.027 0.000 1.048 189 K CA 1.671 57.965 56.287 0.011 0.000 0.928 189 K CB -0.445 32.071 32.500 0.027 0.000 0.713 189 K HN 0.492 nan 8.250 nan 0.000 0.442 190 F N 2.166 122.069 119.950 -0.078 0.000 2.102 190 F HA -0.174 4.354 4.527 0.002 0.000 0.298 190 F C 1.976 177.704 175.800 -0.120 0.000 1.105 190 F CA 1.232 59.170 58.000 -0.103 0.000 1.239 190 F CB -0.391 38.545 39.000 -0.107 0.000 0.991 190 F HN -0.112 nan 8.300 nan 0.000 0.474 191 L N -0.601 120.569 121.223 -0.088 0.000 1.990 191 L HA -0.292 4.049 4.340 0.002 0.000 0.213 191 L C 2.412 179.140 176.870 -0.236 0.000 1.072 191 L CA 1.521 56.249 54.840 -0.187 0.000 0.755 191 L CB -0.958 41.053 42.059 -0.081 0.000 0.889 191 L HN 0.008 nan 8.230 nan 0.000 0.432 192 V N -0.957 118.851 119.914 -0.177 0.000 2.392 192 V HA -0.318 3.803 4.120 0.002 0.000 0.249 192 V C 2.507 178.483 176.094 -0.197 0.000 1.059 192 V CA 2.291 64.488 62.300 -0.173 0.000 1.051 192 V CB -0.719 31.018 31.823 -0.143 0.000 0.658 192 V HN 0.489 nan 8.190 nan 0.000 0.455 193 T N -0.810 113.604 114.554 -0.234 0.000 2.849 193 T HA -0.180 4.171 4.350 0.002 0.000 0.270 193 T C 1.556 176.061 174.700 -0.325 0.000 1.066 193 T CA 1.186 63.131 62.100 -0.259 0.000 1.130 193 T CB -0.197 68.500 68.868 -0.285 0.000 0.864 193 T HN 0.435 nan 8.240 nan 0.000 0.481 194 Q N -0.470 119.080 119.800 -0.417 0.000 2.188 194 Q HA 0.349 4.690 4.340 0.002 0.000 0.212 194 Q C 1.342 177.197 176.000 -0.242 0.000 0.846 194 Q CA 0.341 55.913 55.803 -0.386 0.000 0.989 194 Q CB 0.883 29.284 28.738 -0.561 0.000 1.114 194 Q HN 0.585 nan 8.270 nan 0.000 0.488 195 G N 0.592 109.277 108.800 -0.191 0.000 2.163 195 G HA2 -0.229 3.732 3.960 0.002 0.000 0.213 195 G HA3 -0.229 3.732 3.960 0.002 0.000 0.213 195 G C 0.297 175.128 174.900 -0.114 0.000 0.991 195 G CA -0.096 44.927 45.100 -0.128 0.000 0.653 195 G HN 0.506 nan 8.290 nan 0.000 0.518 196 A N 0.504 123.238 122.820 -0.142 0.000 2.492 196 A HA 0.670 4.991 4.320 0.002 0.000 0.254 196 A C 0.917 178.424 177.584 -0.128 0.000 1.091 196 A CA 1.098 53.061 52.037 -0.123 0.000 0.768 196 A CB 0.544 19.462 19.000 -0.137 0.000 1.028 196 A HN 1.662 nan 8.150 nan 0.000 0.498 197 S N 1.821 117.464 115.700 -0.094 0.000 2.531 197 S HA 0.266 4.737 4.470 0.002 0.000 0.279 197 S C 0.911 175.378 174.600 -0.221 0.000 1.305 197 S CA -0.078 58.058 58.200 -0.107 0.000 1.058 197 S CB -0.171 63.041 63.200 0.019 0.000 0.899 197 S HN 0.925 nan 8.310 nan 0.000 0.493 198 I N 2.406 122.703 120.570 -0.454 0.000 3.810 198 I HA 0.276 4.447 4.170 0.002 0.000 0.322 198 I C -0.095 175.711 176.117 -0.518 0.000 1.288 198 I CA 0.059 61.050 61.300 -0.515 0.000 1.143 198 I CB -0.249 37.399 38.000 -0.586 0.000 1.012 198 I HN 0.568 nan 8.210 nan 0.000 0.423 199 Y N 1.088 121.366 120.300 -0.036 0.000 2.444 199 Y HA 0.454 5.005 4.550 0.002 0.000 0.252 199 Y C 1.137 177.048 175.900 0.019 0.000 1.091 199 Y CA -1.031 57.063 58.100 -0.011 0.000 1.276 199 Y CB -0.031 38.424 38.460 -0.008 0.000 1.170 199 Y HN 0.034 nan 8.280 nan 0.000 0.517 200 I N 2.003 122.664 120.570 0.152 0.000 2.598 200 I HA -0.012 4.159 4.170 0.002 0.000 0.284 200 I C 0.232 176.479 176.117 0.217 0.000 1.140 200 I CA 0.426 61.827 61.300 0.167 0.000 1.420 200 I CB 0.485 38.585 38.000 0.167 0.000 1.387 200 I HN 0.153 nan 8.210 nan 0.000 0.553 201 E N 5.248 125.547 120.200 0.165 0.000 2.242 201 E HA 0.175 4.526 4.350 0.002 0.000 0.275 201 E C -0.535 176.113 176.600 0.080 0.000 1.002 201 E CA -0.714 55.777 56.400 0.152 0.000 0.841 201 E CB 1.196 30.952 29.700 0.094 0.000 1.109 201 E HN 0.594 nan 8.360 nan 0.000 0.394 202 N N 1.065 119.771 118.700 0.009 0.000 2.566 202 N HA 0.087 4.827 4.740 0.002 0.000 0.299 202 N C 0.342 175.822 175.510 -0.049 0.000 1.277 202 N CA -0.439 52.529 53.050 -0.138 0.000 0.965 202 N CB 0.388 38.671 38.487 -0.341 0.000 1.142 202 N HN 0.206 nan 8.380 nan 0.000 0.596 203 K N -0.804 119.564 120.400 -0.054 0.000 2.442 203 K HA -0.037 4.284 4.320 0.002 0.000 0.198 203 K C 0.219 176.814 176.600 -0.008 0.000 1.042 203 K CA 0.914 57.188 56.287 -0.020 0.000 0.958 203 K CB -0.053 32.437 32.500 -0.017 0.000 0.766 203 K HN 0.581 nan 8.250 nan 0.000 0.474 204 E N 0.544 120.739 120.200 -0.008 0.000 2.451 204 E HA 0.000 4.351 4.350 0.002 0.000 0.194 204 E C -0.612 176.001 176.600 0.022 0.000 1.027 204 E CA -0.058 56.346 56.400 0.008 0.000 0.914 204 E CB 0.345 30.051 29.700 0.010 0.000 1.054 204 E HN 0.157 nan 8.360 nan 0.000 0.461 205 E N 0.196 120.411 120.200 0.024 0.000 3.065 205 E HA -0.247 4.104 4.350 0.002 0.000 0.277 205 E C -0.421 176.214 176.600 0.059 0.000 1.008 205 E CA 0.812 57.234 56.400 0.038 0.000 0.864 205 E CB -0.693 29.025 29.700 0.030 0.000 1.439 205 E HN 0.208 nan 8.360 nan 0.000 0.445 206 K N 0.874 121.320 120.400 0.077 0.000 2.110 206 K HA 0.349 4.670 4.320 0.002 0.000 0.263 206 K C 0.459 177.179 176.600 0.201 0.000 0.975 206 K CA 0.041 56.394 56.287 0.109 0.000 0.895 206 K CB 1.394 33.957 32.500 0.105 0.000 1.060 206 K HN 0.092 nan 8.250 nan 0.000 0.448 207 T N -1.683 112.952 114.554 0.136 0.000 2.936 207 T HA 0.268 4.619 4.350 0.002 0.000 0.282 207 T C -2.111 172.530 174.700 -0.099 0.000 1.003 207 T CA -2.103 60.048 62.100 0.084 0.000 1.005 207 T CB 1.442 70.319 68.868 0.016 0.000 1.097 207 T HN 0.166 nan 8.240 nan 0.000 0.532 208 P HA -0.005 nan 4.420 nan 0.000 0.221 208 P C 1.343 178.521 177.300 -0.203 0.000 1.145 208 P CA 0.389 63.200 63.100 -0.482 0.000 0.795 208 P CB -0.023 31.363 31.700 -0.523 0.000 0.775 209 L N -0.671 120.462 121.223 -0.151 0.000 2.044 209 L HA -0.128 4.213 4.340 0.002 0.000 0.205 209 L C 2.208 179.051 176.870 -0.044 0.000 1.075 209 L CA 1.905 56.690 54.840 -0.092 0.000 0.747 209 L CB -1.501 40.509 42.059 -0.082 0.000 0.903 209 L HN -0.005 nan 8.230 nan 0.000 0.435 210 Q N -1.502 118.286 119.800 -0.019 0.000 2.488 210 Q HA -0.046 4.295 4.340 0.002 0.000 0.211 210 Q C 1.855 177.866 176.000 0.018 0.000 0.967 210 Q CA 0.576 56.384 55.803 0.008 0.000 0.926 210 Q CB 0.156 28.911 28.738 0.028 0.000 0.992 210 Q HN 0.352 nan 8.270 nan 0.000 0.506 211 V N 0.066 119.989 119.914 0.016 0.000 3.307 211 V HA 0.115 4.236 4.120 0.002 0.000 0.253 211 V C 0.965 177.066 176.094 0.011 0.000 1.149 211 V CA 0.421 62.742 62.300 0.036 0.000 1.112 211 V CB -0.086 31.788 31.823 0.084 0.000 0.777 211 V HN 0.233 nan 8.190 nan 0.000 0.464 212 A N 0.774 123.585 122.820 -0.014 0.000 2.425 212 A HA 0.465 4.785 4.320 0.002 0.000 0.242 212 A C 0.113 177.693 177.584 -0.008 0.000 1.077 212 A CA 0.245 52.271 52.037 -0.018 0.000 0.781 212 A CB 0.251 19.229 19.000 -0.037 0.000 1.020 212 A HN 0.446 nan 8.150 nan 0.000 0.494 213 K N -0.493 119.904 120.400 -0.005 0.000 2.395 213 K HA 0.647 4.968 4.320 0.002 0.000 0.245 213 K C 0.653 177.251 176.600 -0.004 0.000 1.017 213 K CA 0.059 56.345 56.287 -0.002 0.000 0.852 213 K CB 1.519 34.021 32.500 0.003 0.000 1.311 213 K HN 1.510 nan 8.250 nan 0.000 0.452 214 G N 0.293 109.092 108.800 -0.002 0.000 2.283 214 G HA2 -0.145 3.816 3.960 0.002 0.000 0.280 214 G HA3 -0.145 3.816 3.960 0.002 0.000 0.280 214 G C 0.748 175.645 174.900 -0.005 0.000 1.029 214 G CA 1.008 46.107 45.100 -0.002 0.000 0.840 214 G HN 1.244 nan 8.290 nan 0.000 0.505 215 G N -1.462 107.334 108.800 -0.006 0.000 2.160 215 G HA2 -0.294 3.667 3.960 0.002 0.000 0.251 215 G HA3 -0.294 3.667 3.960 0.002 0.000 0.251 215 G C 1.105 175.997 174.900 -0.013 0.000 1.008 215 G CA 0.913 46.008 45.100 -0.009 0.000 0.724 215 G HN 1.427 nan 8.290 nan 0.000 0.514 216 L N -0.016 121.198 121.223 -0.016 0.000 2.156 216 L HA 0.152 4.493 4.340 0.002 0.000 0.208 216 L C 2.797 179.648 176.870 -0.033 0.000 1.095 216 L CA 1.995 56.822 54.840 -0.022 0.000 0.770 216 L CB -0.563 41.483 42.059 -0.021 0.000 0.914 216 L HN 0.342 nan 8.230 nan 0.000 0.439 217 G N 0.175 108.955 108.800 -0.034 0.000 2.440 217 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 217 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 217 G C 1.533 176.408 174.900 -0.042 0.000 1.154 217 G CA 0.834 45.907 45.100 -0.045 0.000 0.767 217 G HN 0.338 nan 8.290 nan 0.000 0.552 218 L N 0.112 121.318 121.223 -0.028 0.000 2.012 218 L HA -0.080 4.260 4.340 0.002 0.000 0.210 218 L C 2.904 179.757 176.870 -0.028 0.000 1.073 218 L CA 0.916 55.741 54.840 -0.024 0.000 0.748 218 L CB -0.442 41.608 42.059 -0.015 0.000 0.891 218 L HN 0.224 nan 8.230 nan 0.000 0.431 219 I N -0.200 120.354 120.570 -0.028 0.000 2.091 219 I HA -0.360 3.811 4.170 0.002 0.000 0.239 219 I C 2.485 178.577 176.117 -0.042 0.000 1.061 219 I CA 1.588 62.871 61.300 -0.028 0.000 1.317 219 I CB -0.497 37.489 38.000 -0.023 0.000 1.031 219 I HN 0.214 nan 8.210 nan 0.000 0.401 220 L N 0.547 121.736 121.223 -0.056 0.000 2.042 220 L HA -0.242 4.099 4.340 0.002 0.000 0.210 220 L C 2.679 179.491 176.870 -0.095 0.000 1.076 220 L CA 1.585 56.376 54.840 -0.081 0.000 0.749 220 L CB -0.740 41.258 42.059 -0.102 0.000 0.893 220 L HN 0.283 nan 8.230 nan 0.000 0.432 221 K N 0.049 120.398 120.400 -0.086 0.000 2.103 221 K HA -0.171 4.149 4.320 0.002 0.000 0.207 221 K C 2.405 178.974 176.600 -0.051 0.000 1.048 221 K CA 1.104 57.343 56.287 -0.080 0.000 0.930 221 K CB 0.091 32.561 32.500 -0.050 0.000 0.716 221 K HN 0.162 nan 8.250 nan 0.000 0.444 222 R N 0.540 121.017 120.500 -0.039 0.000 2.075 222 R HA -0.078 4.263 4.340 0.002 0.000 0.232 222 R C 2.428 178.708 176.300 -0.033 0.000 1.126 222 R CA 1.037 57.121 56.100 -0.026 0.000 0.963 222 R CB -0.668 29.620 30.300 -0.021 0.000 0.858 222 R HN 0.296 nan 8.270 nan 0.000 0.435 223 L N 0.374 121.570 121.223 -0.045 0.000 2.017 223 L HA -0.174 4.167 4.340 0.002 0.000 0.208 223 L C 2.708 179.543 176.870 -0.059 0.000 1.073 223 L CA 1.415 56.225 54.840 -0.050 0.000 0.745 223 L CB -0.660 41.363 42.059 -0.059 0.000 0.894 223 L HN 0.180 nan 8.230 nan 0.000 0.432 224 A N -0.008 122.765 122.820 -0.078 0.000 1.851 224 A HA -0.249 4.072 4.320 0.002 0.000 0.216 224 A C 2.120 179.687 177.584 -0.029 0.000 1.195 224 A CA 1.841 53.829 52.037 -0.083 0.000 0.622 224 A CB -0.632 18.274 19.000 -0.157 0.000 0.831 224 A HN 0.448 nan 8.150 nan 0.000 0.444 225 E N -0.889 119.306 120.200 -0.009 0.000 2.130 225 E HA -0.173 4.178 4.350 0.002 0.000 0.196 225 E C 2.030 178.634 176.600 0.006 0.000 0.998 225 E CA 0.925 57.338 56.400 0.022 0.000 0.806 225 E CB -0.378 29.337 29.700 0.024 0.000 0.738 225 E HN 0.637 nan 8.360 nan 0.000 0.459 226 G N 0.925 109.720 108.800 -0.009 0.000 2.448 226 G HA2 -0.203 3.757 3.960 0.002 0.000 0.218 226 G HA3 -0.203 3.757 3.960 0.002 0.000 0.218 226 G C 1.369 176.258 174.900 -0.018 0.000 1.135 226 G CA 0.178 45.271 45.100 -0.012 0.000 0.784 226 G HN 0.085 nan 8.290 nan 0.000 0.543 227 E N 0.616 120.800 120.200 -0.026 0.000 2.371 227 E HA -0.013 4.338 4.350 0.002 0.000 0.194 227 E C 1.918 178.506 176.600 -0.021 0.000 1.012 227 E CA 0.441 56.821 56.400 -0.035 0.000 0.860 227 E CB 0.150 29.815 29.700 -0.058 0.000 0.811 227 E HN 0.628 nan 8.360 nan 0.000 0.502 228 E N 0.408 120.607 120.200 -0.003 0.000 2.452 228 E HA 0.174 4.525 4.350 0.002 0.000 0.197 228 E C 0.708 177.311 176.600 0.005 0.000 1.022 228 E CA -0.103 56.304 56.400 0.011 0.000 0.890 228 E CB 0.623 30.350 29.700 0.044 0.000 0.918 228 E HN 0.029 nan 8.360 nan 0.000 0.496 229 A N 0.000 122.820 122.820 0.000 0.000 2.254 229 A HA 0.000 4.321 4.320 0.002 0.000 0.244 229 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 229 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486