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 1is8_1_C DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.305 176.300 0.008 0.000 0.893 48 R CA 0.000 56.103 56.100 0.005 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 49 P HA 0.174 nan 4.420 nan 0.000 0.271 49 P C -0.622 176.689 177.300 0.018 0.000 1.218 49 P CA -0.487 62.626 63.100 0.022 0.000 0.780 49 P CB 0.797 32.505 31.700 0.013 0.000 0.901 50 R N 1.149 121.668 120.500 0.032 0.000 2.679 50 R HA 0.242 4.582 4.340 -0.000 0.000 0.268 50 R C 0.297 176.608 176.300 0.018 0.000 1.044 50 R CA 0.187 56.300 56.100 0.022 0.000 1.105 50 R CB 0.292 30.619 30.300 0.044 0.000 0.989 50 R HN 0.768 nan 8.270 nan 0.000 0.447 51 S N 1.236 116.944 115.700 0.012 0.000 2.677 51 S HA 0.240 4.710 4.470 -0.000 0.000 0.304 51 S C 0.402 175.011 174.600 0.014 0.000 1.108 51 S CA -1.044 57.162 58.200 0.011 0.000 0.944 51 S CB 1.813 65.017 63.200 0.007 0.000 1.127 51 S HN 0.629 nan 8.310 nan 0.000 0.511 52 E N 0.889 121.098 120.200 0.014 0.000 2.204 52 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 52 E C 1.656 178.268 176.600 0.019 0.000 0.990 52 E CA 1.171 57.582 56.400 0.018 0.000 0.821 52 E CB -0.186 29.523 29.700 0.016 0.000 0.750 52 E HN 0.880 nan 8.360 nan 0.000 0.477 53 E N 0.744 120.953 120.200 0.015 0.000 2.047 53 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 53 E C 1.254 177.863 176.600 0.016 0.000 0.987 53 E CA 1.202 57.610 56.400 0.014 0.000 0.799 53 E CB 0.133 29.839 29.700 0.010 0.000 0.752 53 E HN 0.079 nan 8.360 nan 0.000 0.449 54 D N 0.799 121.206 120.400 0.012 0.000 2.116 54 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 54 D C 1.695 178.006 176.300 0.017 0.000 0.998 54 D CA 1.083 55.089 54.000 0.010 0.000 0.836 54 D CB -0.568 40.234 40.800 0.004 0.000 0.951 54 D HN 0.216 nan 8.370 nan 0.000 0.449 55 N N 0.921 119.636 118.700 0.025 0.000 2.069 55 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 55 N C 1.690 177.226 175.510 0.043 0.000 1.031 55 N CA 0.907 53.978 53.050 0.036 0.000 0.852 55 N CB -0.335 38.176 38.487 0.041 0.000 1.018 55 N HN 0.461 nan 8.380 nan 0.000 0.423 56 E N 0.684 120.909 120.200 0.040 0.000 2.077 56 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 56 E C 2.055 178.684 176.600 0.048 0.000 0.989 56 E CA 0.663 57.091 56.400 0.048 0.000 0.800 56 E CB -0.161 29.561 29.700 0.037 0.000 0.746 56 E HN 0.323 nan 8.360 nan 0.000 0.452 57 L N 0.996 122.239 121.223 0.033 0.000 2.156 57 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 57 L C 1.905 178.790 176.870 0.026 0.000 1.095 57 L CA 0.652 55.509 54.840 0.028 0.000 0.770 57 L CB -0.288 41.780 42.059 0.016 0.000 0.914 57 L HN 0.135 nan 8.230 nan 0.000 0.439 58 N N -0.244 118.470 118.700 0.024 0.000 2.392 58 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 58 N C 1.797 177.319 175.510 0.020 0.000 1.066 58 N CA 0.278 53.336 53.050 0.013 0.000 0.895 58 N CB 0.362 38.852 38.487 0.003 0.000 0.988 58 N HN 0.147 nan 8.380 nan 0.000 0.457 59 L N 2.569 123.822 121.223 0.049 0.000 2.013 59 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 59 L C -0.927 175.963 176.870 0.034 0.000 1.073 59 L CA 2.202 57.084 54.840 0.070 0.000 0.753 59 L CB -1.309 40.834 42.059 0.141 0.000 0.890 59 L HN 0.017 nan 8.230 nan 0.000 0.432 60 P HA -0.108 nan 4.420 nan 0.000 0.217 60 P C 1.134 178.400 177.300 -0.057 0.000 1.150 60 P CA 1.413 64.536 63.100 0.039 0.000 0.832 60 P CB -0.156 31.601 31.700 0.095 0.000 0.787 61 N N -0.659 118.016 118.700 -0.042 0.000 2.106 61 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 61 N C 1.805 177.247 175.510 -0.113 0.000 1.029 61 N CA 1.100 54.109 53.050 -0.068 0.000 0.848 61 N CB -0.769 37.688 38.487 -0.049 0.000 1.007 61 N HN 0.182 nan 8.380 nan 0.000 0.423 62 L N 1.202 122.367 121.223 -0.097 0.000 1.989 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 62 L C 2.627 179.419 176.870 -0.130 0.000 1.071 62 L CA 1.285 56.060 54.840 -0.109 0.000 0.749 62 L CB -0.646 41.416 42.059 0.005 0.000 0.890 62 L HN 0.110 nan 8.230 nan 0.000 0.431 63 A N 0.082 122.770 122.820 -0.220 0.000 1.892 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 63 A C 2.523 179.885 177.584 -0.369 0.000 1.188 63 A CA 2.220 53.967 52.037 -0.483 0.000 0.631 63 A CB -0.920 17.390 19.000 -1.149 0.000 0.822 63 A HN 0.453 nan 8.150 nan 0.000 0.447 64 A N -0.324 122.325 122.820 -0.285 0.000 1.883 64 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 64 A C 2.552 180.041 177.584 -0.158 0.000 1.186 64 A CA 2.444 54.367 52.037 -0.189 0.000 0.624 64 A CB -1.148 17.778 19.000 -0.125 0.000 0.822 64 A HN 1.193 nan 8.150 nan 0.000 0.444 65 A N -1.484 121.220 122.820 -0.195 0.000 1.883 65 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 65 A C 2.125 179.563 177.584 -0.244 0.000 1.186 65 A CA 1.604 53.497 52.037 -0.239 0.000 0.624 65 A CB -0.884 17.912 19.000 -0.340 0.000 0.822 65 A HN 0.641 nan 8.150 nan 0.000 0.444 66 Y N -0.490 119.740 120.300 -0.116 0.000 2.242 66 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 66 Y C 3.186 179.030 175.900 -0.094 0.000 1.137 66 Y CA 1.311 59.353 58.100 -0.097 0.000 1.181 66 Y CB -0.115 38.275 38.460 -0.117 0.000 0.989 66 Y HN 0.385 nan 8.280 nan 0.000 0.527 67 S N -0.864 114.839 115.700 0.005 0.000 2.382 67 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 67 S C 2.363 176.958 174.600 -0.008 0.000 1.027 67 S CA 1.416 59.604 58.200 -0.020 0.000 0.991 67 S CB -0.589 62.564 63.200 -0.077 0.000 0.823 67 S HN 0.486 nan 8.310 nan 0.000 0.469 68 S N 0.771 116.453 115.700 -0.031 0.000 2.368 68 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 68 S C 1.824 176.420 174.600 -0.007 0.000 1.030 68 S CA 1.335 59.519 58.200 -0.027 0.000 0.999 68 S CB -0.578 62.592 63.200 -0.051 0.000 0.844 68 S HN 0.609 nan 8.310 nan 0.000 0.459 69 I N 0.944 121.515 120.570 0.001 0.000 2.226 69 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 69 I C 2.242 178.388 176.117 0.049 0.000 1.100 69 I CA 0.737 62.056 61.300 0.032 0.000 1.374 69 I CB -0.369 37.675 38.000 0.074 0.000 1.057 69 I HN 0.304 nan 8.210 nan 0.000 0.413 70 L N 0.618 121.876 121.223 0.057 0.000 2.012 70 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 70 L C 2.620 179.509 176.870 0.032 0.000 1.073 70 L CA 1.867 56.736 54.840 0.048 0.000 0.748 70 L CB -0.850 41.236 42.059 0.044 0.000 0.891 70 L HN 0.144 nan 8.230 nan 0.000 0.431 71 R N -1.410 119.104 120.500 0.023 0.000 2.066 71 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 71 R C 2.182 178.491 176.300 0.016 0.000 1.131 71 R CA 1.484 57.594 56.100 0.017 0.000 0.955 71 R CB -0.504 29.802 30.300 0.011 0.000 0.851 71 R HN 0.295 nan 8.270 nan 0.000 0.432 72 S N 1.145 116.854 115.700 0.015 0.000 2.469 72 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 72 S C 1.777 176.389 174.600 0.020 0.000 0.998 72 S CA 0.850 59.058 58.200 0.014 0.000 0.957 72 S CB -0.080 63.126 63.200 0.011 0.000 0.764 72 S HN 0.244 nan 8.310 nan 0.000 0.514 73 L N 0.012 121.251 121.223 0.026 0.000 2.446 73 L HA 0.225 4.565 4.340 -0.000 0.000 0.219 73 L C 1.802 178.687 176.870 0.024 0.000 1.116 73 L CA 0.590 55.447 54.840 0.028 0.000 0.844 73 L CB -0.239 41.842 42.059 0.036 0.000 0.970 73 L HN 0.512 nan 8.230 nan 0.000 0.457 74 G N -0.644 108.169 108.800 0.021 0.000 2.168 74 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.197 74 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.197 74 G C 0.120 175.032 174.900 0.019 0.000 0.997 74 G CA -0.487 44.624 45.100 0.018 0.000 0.658 74 G HN 0.177 nan 8.290 nan 0.000 0.513 75 E N 0.296 120.509 120.200 0.022 0.000 2.280 75 E HA 0.438 4.788 4.350 -0.000 0.000 0.261 75 E C -0.933 175.680 176.600 0.022 0.000 1.088 75 E CA -0.509 55.905 56.400 0.022 0.000 0.915 75 E CB 1.239 30.954 29.700 0.025 0.000 1.141 75 E HN 0.142 nan 8.360 nan 0.000 0.433 76 D N 1.259 121.672 120.400 0.022 0.000 2.454 76 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 76 D C -2.067 174.250 176.300 0.028 0.000 1.081 76 D CA -2.323 51.691 54.000 0.023 0.000 0.864 76 D CB 1.175 41.988 40.800 0.021 0.000 1.040 76 D HN -0.085 nan 8.370 nan 0.000 0.517 77 P HA -0.110 nan 4.420 nan 0.000 0.229 77 P C 0.775 178.104 177.300 0.049 0.000 1.150 77 P CA 0.801 63.925 63.100 0.040 0.000 0.765 77 P CB 0.405 32.127 31.700 0.037 0.000 0.783 78 Q N -1.349 118.475 119.800 0.040 0.000 2.354 78 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 78 Q C 0.567 176.588 176.000 0.034 0.000 0.933 78 Q CA 0.301 56.128 55.803 0.040 0.000 0.901 78 Q CB -0.212 28.545 28.738 0.032 0.000 1.007 78 Q HN 0.246 nan 8.270 nan 0.000 0.495 79 R N 0.818 121.336 120.500 0.030 0.000 2.619 79 R HA -0.100 4.240 4.340 -0.000 0.000 0.268 79 R C 1.015 177.331 176.300 0.026 0.000 0.990 79 R CA 0.299 56.413 56.100 0.024 0.000 1.092 79 R CB 0.205 30.518 30.300 0.022 0.000 0.935 79 R HN 0.381 nan 8.270 nan 0.000 0.415 80 Q N 1.330 121.143 119.800 0.020 0.000 2.135 80 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 80 Q C 2.091 178.103 176.000 0.020 0.000 0.981 80 Q CA 1.849 57.663 55.803 0.019 0.000 0.856 80 Q CB -0.165 28.580 28.738 0.011 0.000 0.902 80 Q HN 0.918 nan 8.270 nan 0.000 0.425 81 G N -0.103 108.708 108.800 0.018 0.000 2.509 81 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 81 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 81 G C 1.137 176.051 174.900 0.023 0.000 1.124 81 G CA 0.358 45.468 45.100 0.016 0.000 0.776 81 G HN 0.132 nan 8.290 nan 0.000 0.547 82 L N -0.137 121.105 121.223 0.031 0.000 2.609 82 L HA 0.432 4.772 4.340 -0.000 0.000 0.230 82 L C 2.487 179.397 176.870 0.067 0.000 1.087 82 L CA 0.230 55.094 54.840 0.040 0.000 0.874 82 L CB -0.227 41.853 42.059 0.036 0.000 1.114 82 L HN 0.100 nan 8.230 nan 0.000 0.488 83 L N -0.275 120.991 121.223 0.072 0.000 1.991 83 L HA -0.332 4.008 4.340 -0.000 0.000 0.221 83 L C 1.773 178.752 176.870 0.181 0.000 1.079 83 L CA 1.692 56.596 54.840 0.107 0.000 0.778 83 L CB -0.392 41.711 42.059 0.072 0.000 0.893 83 L HN 0.188 nan 8.230 nan 0.000 0.437 84 K N -1.144 119.345 120.400 0.148 0.000 2.444 84 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 84 K C 1.727 178.460 176.600 0.221 0.000 1.024 84 K CA 0.286 56.706 56.287 0.223 0.000 1.077 84 K CB 0.029 32.590 32.500 0.102 0.000 0.833 84 K HN 0.160 nan 8.250 nan 0.000 0.517 85 T N 1.384 116.013 114.554 0.124 0.000 2.720 85 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 85 T C -1.043 173.654 174.700 -0.004 0.000 1.037 85 T CA 1.152 63.276 62.100 0.040 0.000 1.144 85 T CB -0.716 68.156 68.868 0.006 0.000 0.864 85 T HN 0.131 nan 8.240 nan 0.000 0.444 86 P HA -0.091 nan 4.420 nan 0.000 0.216 86 P C 1.182 178.343 177.300 -0.231 0.000 1.150 86 P CA 0.937 63.943 63.100 -0.157 0.000 0.837 86 P CB -0.079 31.405 31.700 -0.360 0.000 0.786 87 W N -0.548 120.754 121.300 0.002 0.000 2.481 87 W HA 0.086 4.746 4.660 -0.000 0.000 0.293 87 W C 2.273 178.760 176.519 -0.054 0.000 1.201 87 W CA 0.765 58.106 57.345 -0.007 0.000 1.328 87 W CB -0.716 28.739 29.460 -0.009 0.000 1.112 87 W HN -0.028 nan 8.180 nan 0.000 0.546 88 R N 0.293 120.870 120.500 0.129 0.000 2.092 88 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 88 R C 2.385 178.609 176.300 -0.126 0.000 1.119 88 R CA 1.506 57.606 56.100 0.000 0.000 0.970 88 R CB -0.632 29.663 30.300 -0.009 0.000 0.864 88 R HN -0.009 nan 8.270 nan 0.000 0.440 89 A N 1.189 123.868 122.820 -0.235 0.000 1.897 89 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 89 A C 2.357 179.683 177.584 -0.431 0.000 1.181 89 A CA 1.456 53.191 52.037 -0.504 0.000 0.620 89 A CB -0.557 17.847 19.000 -0.992 0.000 0.821 89 A HN 0.365 nan 8.150 nan 0.000 0.443 90 A N -0.823 121.881 122.820 -0.193 0.000 1.877 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 90 A C 2.317 179.907 177.584 0.011 0.000 1.186 90 A CA 2.344 54.428 52.037 0.077 0.000 0.620 90 A CB -1.303 17.746 19.000 0.082 0.000 0.822 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 T N 0.375 114.918 114.554 -0.017 0.000 2.708 91 T HA -0.022 4.327 4.350 -0.000 0.000 0.266 91 T C 2.259 176.881 174.700 -0.131 0.000 1.037 91 T CA 1.659 63.744 62.100 -0.025 0.000 1.146 91 T CB -0.547 68.317 68.868 -0.007 0.000 0.865 91 T HN 0.607 nan 8.240 nan 0.000 0.435 92 A N 1.527 124.192 122.820 -0.259 0.000 1.892 92 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 92 A C 2.256 179.340 177.584 -0.832 0.000 1.188 92 A CA 2.137 53.827 52.037 -0.578 0.000 0.631 92 A CB -0.740 17.955 19.000 -0.507 0.000 0.822 92 A HN 0.419 nan 8.150 nan 0.000 0.447 93 M N -0.123 119.251 119.600 -0.377 0.000 2.279 93 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 93 M C 1.977 178.266 176.300 -0.019 0.000 1.062 93 M CA 1.674 56.909 55.300 -0.109 0.000 1.099 93 M CB -0.589 32.108 32.600 0.163 0.000 1.394 93 M HN 0.537 nan 8.290 nan 0.000 0.426 94 Q N -1.733 118.052 119.800 -0.025 0.000 2.187 94 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 94 Q C 1.946 177.966 176.000 0.033 0.000 0.957 94 Q CA 1.381 57.208 55.803 0.040 0.000 0.857 94 Q CB -0.299 28.468 28.738 0.049 0.000 0.929 94 Q HN 0.584 nan 8.270 nan 0.000 0.453 95 F N 0.458 120.303 119.950 -0.174 0.000 2.113 95 F HA -0.136 4.390 4.527 -0.000 0.000 0.297 95 F C 1.611 177.436 175.800 0.041 0.000 1.103 95 F CA 1.307 59.236 58.000 -0.119 0.000 1.248 95 F CB -0.199 38.666 39.000 -0.224 0.000 0.999 95 F HN -0.033 nan 8.300 nan 0.000 0.475 96 F N -0.112 119.913 119.950 0.125 0.000 2.333 96 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 96 F C 1.967 177.724 175.800 -0.071 0.000 1.083 96 F CA 0.909 58.924 58.000 0.026 0.000 1.395 96 F CB -0.614 38.445 39.000 0.098 0.000 1.056 96 F HN 0.077 nan 8.300 nan 0.000 0.529 97 T N -2.615 112.017 114.554 0.131 0.000 3.174 97 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 97 T C 1.200 175.906 174.700 0.010 0.000 1.017 97 T CA -0.523 61.626 62.100 0.082 0.000 0.899 97 T CB -0.247 68.818 68.868 0.327 0.000 1.077 97 T HN 0.347 nan 8.240 nan 0.000 0.552 98 K N 1.073 121.410 120.400 -0.106 0.000 2.519 98 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 98 K C 2.067 178.578 176.600 -0.147 0.000 1.041 98 K CA 1.018 57.233 56.287 -0.120 0.000 0.954 98 K CB -0.659 31.702 32.500 -0.232 0.000 0.774 98 K HN 0.325 nan 8.250 nan 0.000 0.480 99 G N 0.289 108.942 108.800 -0.245 0.000 2.598 99 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 99 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 99 G C 0.796 175.546 174.900 -0.250 0.000 1.131 99 G CA 0.112 45.034 45.100 -0.296 0.000 0.785 99 G HN 0.383 nan 8.290 nan 0.000 0.539 100 Y N 0.790 121.041 120.300 -0.081 0.000 2.373 100 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 100 Y C 2.844 178.709 175.900 -0.059 0.000 1.129 100 Y CA 1.067 59.133 58.100 -0.056 0.000 1.226 100 Y CB 0.231 38.676 38.460 -0.025 0.000 1.000 100 Y HN 0.347 nan 8.280 nan 0.000 0.549 101 Q N 0.828 120.677 119.800 0.082 0.000 2.239 101 Q HA 0.169 4.509 4.340 -0.000 0.000 0.219 101 Q C -0.667 175.323 176.000 -0.017 0.000 0.901 101 Q CA 0.291 56.112 55.803 0.029 0.000 0.949 101 Q CB -0.059 28.691 28.738 0.020 0.000 1.038 101 Q HN 0.452 nan 8.270 nan 0.000 0.458 102 E N 0.649 120.821 120.200 -0.047 0.000 2.449 102 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 102 E C -1.089 175.451 176.600 -0.100 0.000 0.992 102 E CA -0.773 55.579 56.400 -0.080 0.000 0.807 102 E CB 2.146 31.774 29.700 -0.120 0.000 1.350 102 E HN 0.299 nan 8.360 nan 0.000 0.462 103 T N -2.379 112.118 114.554 -0.095 0.000 2.883 103 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 103 T C 0.720 175.373 174.700 -0.077 0.000 1.158 103 T CA -0.807 61.243 62.100 -0.083 0.000 1.007 103 T CB 1.026 69.876 68.868 -0.029 0.000 1.186 103 T HN 0.616 nan 8.240 nan 0.000 0.499 104 I N 1.151 121.695 120.570 -0.043 0.000 2.423 104 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 104 I C 2.052 178.162 176.117 -0.012 0.000 1.151 104 I CA 1.477 62.773 61.300 -0.007 0.000 1.421 104 I CB -0.207 37.835 38.000 0.070 0.000 1.079 104 I HN 0.777 nan 8.210 nan 0.000 0.431 105 S N 1.039 116.732 115.700 -0.011 0.000 2.359 105 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 105 S C 1.456 176.043 174.600 -0.022 0.000 1.035 105 S CA 1.746 59.938 58.200 -0.014 0.000 1.018 105 S CB -0.488 62.706 63.200 -0.010 0.000 0.876 105 S HN 0.573 nan 8.310 nan 0.000 0.448 106 D N 0.828 121.212 120.400 -0.027 0.000 2.311 106 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 106 D C 1.684 177.967 176.300 -0.029 0.000 0.972 106 D CA 0.808 54.791 54.000 -0.029 0.000 0.887 106 D CB -0.113 40.666 40.800 -0.034 0.000 0.915 106 D HN 0.339 nan 8.370 nan 0.000 0.497 107 V N 0.163 120.059 119.914 -0.030 0.000 2.788 107 V HA -0.051 4.069 4.120 -0.000 0.000 0.241 107 V C 2.158 178.236 176.094 -0.027 0.000 1.083 107 V CA 0.002 62.286 62.300 -0.026 0.000 1.103 107 V CB -0.237 31.570 31.823 -0.026 0.000 0.800 107 V HN 0.026 nan 8.190 nan 0.000 0.476 108 L N 2.612 123.819 121.223 -0.026 0.000 2.021 108 L HA -0.346 3.993 4.340 -0.000 0.000 0.241 108 L C 2.693 179.537 176.870 -0.043 0.000 1.101 108 L CA 3.024 57.846 54.840 -0.031 0.000 0.830 108 L CB -1.015 41.029 42.059 -0.025 0.000 0.924 108 L HN 0.681 nan 8.230 nan 0.000 0.444 109 N N -0.734 117.940 118.700 -0.043 0.000 2.023 109 N HA -0.262 4.478 4.740 -0.000 0.000 0.200 109 N C 1.243 176.704 175.510 -0.081 0.000 1.048 109 N CA 2.027 55.043 53.050 -0.057 0.000 0.872 109 N CB -1.596 36.863 38.487 -0.047 0.000 1.070 109 N HN 0.528 nan 8.380 nan 0.000 0.441 110 D N 1.862 122.221 120.400 -0.070 0.000 1.889 110 D HA -0.224 4.416 4.640 -0.000 0.000 0.560 110 D C 0.525 176.735 176.300 -0.151 0.000 1.162 110 D CA 2.241 56.192 54.000 -0.082 0.000 1.535 110 D CB -0.825 39.950 40.800 -0.041 0.000 1.660 110 D HN 0.639 nan 8.370 nan 0.000 0.525 111 A N 0.535 123.288 122.820 -0.111 0.000 2.506 111 A HA 0.505 4.824 4.320 -0.000 0.000 0.320 111 A C 0.102 177.609 177.584 -0.128 0.000 1.424 111 A CA -0.141 51.793 52.037 -0.173 0.000 1.044 111 A CB -0.313 18.774 19.000 0.144 0.000 1.140 111 A HN 0.326 nan 8.150 nan 0.000 0.538 112 I N 3.717 124.092 120.570 -0.325 0.000 2.719 112 I HA 0.216 4.386 4.170 -0.000 0.000 0.275 112 I C -1.172 174.841 176.117 -0.173 0.000 1.228 112 I CA -0.234 60.997 61.300 -0.115 0.000 1.035 112 I CB 0.573 38.524 38.000 -0.083 0.000 1.286 112 I HN 0.461 nan 8.210 nan 0.000 0.531 113 F N 2.586 122.548 119.950 0.019 0.000 2.382 113 F HA 0.273 4.800 4.527 0.001 0.000 0.331 113 F C 0.989 176.810 175.800 0.034 0.000 1.121 113 F CA -0.422 57.592 58.000 0.023 0.000 1.183 113 F CB 0.533 39.546 39.000 0.021 0.000 1.207 113 F HN 0.276 nan 8.300 nan 0.000 0.555 114 D N 1.965 122.489 120.400 0.207 0.000 2.472 114 D HA 0.073 4.713 4.640 -0.000 0.000 0.234 114 D C -0.028 176.355 176.300 0.138 0.000 1.088 114 D CA -0.033 54.053 54.000 0.144 0.000 0.882 114 D CB 0.679 41.532 40.800 0.089 0.000 1.037 114 D HN 0.487 nan 8.370 nan 0.000 0.520 115 E N 1.948 122.233 120.200 0.142 0.000 2.419 115 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 115 E C -0.064 176.615 176.600 0.132 0.000 1.040 115 E CA -0.152 56.315 56.400 0.112 0.000 0.900 115 E CB -0.157 29.585 29.700 0.070 0.000 1.054 115 E HN 0.611 nan 8.360 nan 0.000 0.462 116 D N 0.656 121.131 120.400 0.126 0.000 2.686 116 D HA -0.261 4.379 4.640 -0.000 0.000 0.235 116 D C -0.560 175.824 176.300 0.140 0.000 1.160 116 D CA 0.652 54.717 54.000 0.107 0.000 0.645 116 D CB -1.245 39.600 40.800 0.076 0.000 1.039 116 D HN 0.252 nan 8.370 nan 0.000 0.423 117 H N 0.256 119.360 119.070 0.057 0.000 2.502 117 H HA 0.454 5.010 4.556 -0.000 0.000 0.327 117 H C 0.462 175.821 175.328 0.051 0.000 1.099 117 H CA 0.016 56.092 56.048 0.048 0.000 1.323 117 H CB 1.031 30.824 29.762 0.052 0.000 1.450 117 H HN 0.269 nan 8.280 nan 0.000 0.502 118 D N 1.386 121.558 120.400 -0.380 0.000 2.673 118 D HA 0.162 4.801 4.640 -0.000 0.000 0.278 118 D C -0.406 175.726 176.300 -0.280 0.000 1.393 118 D CA -0.388 53.481 54.000 -0.217 0.000 0.805 118 D CB 0.301 41.037 40.800 -0.106 0.000 1.110 118 D HN 0.426 nan 8.370 nan 0.000 0.476 119 E N 0.147 120.034 120.200 -0.523 0.000 2.299 119 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 119 E C -0.540 175.994 176.600 -0.111 0.000 0.911 119 E CA -1.317 54.914 56.400 -0.282 0.000 0.789 119 E CB 2.265 31.805 29.700 -0.268 0.000 1.246 119 E HN 0.124 nan 8.360 nan 0.000 0.427 120 M N 2.259 121.830 119.600 -0.048 0.000 2.261 120 M HA 0.009 4.489 4.480 -0.000 0.000 0.350 120 M C -1.224 175.045 176.300 -0.052 0.000 1.343 120 M CA 0.398 55.679 55.300 -0.033 0.000 1.003 120 M CB 0.182 32.782 32.600 -0.001 0.000 1.848 120 M HN 0.183 nan 8.290 nan 0.000 0.456 121 V N 7.398 127.158 119.914 -0.256 0.000 2.555 121 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 121 V C -0.238 175.708 176.094 -0.248 0.000 1.038 121 V CA -0.650 61.468 62.300 -0.303 0.000 0.887 121 V CB 1.966 33.446 31.823 -0.572 0.000 0.991 121 V HN 0.774 nan 8.190 nan 0.000 0.434 122 I N 3.998 124.547 120.570 -0.036 0.000 2.647 122 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 122 I C -1.149 175.040 176.117 0.120 0.000 1.078 122 I CA -0.917 60.448 61.300 0.108 0.000 1.048 122 I CB 2.558 40.688 38.000 0.216 0.000 1.239 122 I HN 0.257 nan 8.210 nan 0.000 0.421 123 V N 5.902 125.921 119.914 0.175 0.000 2.419 123 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 123 V C -0.279 175.931 176.094 0.193 0.000 1.017 123 V CA -0.693 61.697 62.300 0.151 0.000 0.844 123 V CB 1.527 33.434 31.823 0.140 0.000 1.011 123 V HN 0.772 nan 8.190 nan 0.000 0.429 124 K N 1.833 122.344 120.400 0.186 0.000 2.258 124 K HA 0.671 4.991 4.320 -0.000 0.000 0.236 124 K C -0.531 176.211 176.600 0.236 0.000 1.008 124 K CA -0.704 55.764 56.287 0.302 0.000 0.869 124 K CB 1.464 34.090 32.500 0.210 0.000 1.171 124 K HN 0.334 nan 8.250 nan 0.000 0.447 125 D N 0.332 120.940 120.400 0.347 0.000 2.723 125 D HA -0.158 4.481 4.640 -0.000 0.000 0.236 125 D C -0.682 175.622 176.300 0.007 0.000 1.138 125 D CA 0.889 54.979 54.000 0.149 0.000 0.676 125 D CB -1.236 39.645 40.800 0.135 0.000 1.069 125 D HN 0.504 nan 8.370 nan 0.000 0.430 126 I N 1.206 121.736 120.570 -0.067 0.000 2.337 126 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 126 I C 0.973 176.986 176.117 -0.173 0.000 1.046 126 I CA -0.301 60.950 61.300 -0.081 0.000 1.324 126 I CB 0.626 38.587 38.000 -0.066 0.000 1.409 126 I HN -0.186 nan 8.210 nan 0.000 0.494 127 D N 7.793 128.091 120.400 -0.170 0.000 2.414 127 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 127 D C -0.167 175.776 176.300 -0.595 0.000 1.129 127 D CA 0.304 54.092 54.000 -0.353 0.000 0.885 127 D CB 1.292 41.954 40.800 -0.231 0.000 1.198 127 D HN 0.360 nan 8.370 nan 0.000 0.437 128 M N 0.570 119.639 119.600 -0.886 0.000 2.433 128 M HA 0.618 5.098 4.480 -0.000 0.000 0.290 128 M C -2.089 173.537 176.300 -1.124 0.000 1.173 128 M CA -0.700 54.091 55.300 -0.849 0.000 0.905 128 M CB 1.693 34.044 32.600 -0.415 0.000 1.692 128 M HN 0.032 nan 8.290 nan 0.000 0.462 129 F N 0.719 120.538 119.950 -0.217 0.000 2.518 129 F HA 0.875 5.401 4.527 -0.000 0.000 0.323 129 F C 0.233 175.782 175.800 -0.418 0.000 1.129 129 F CA -0.610 57.207 58.000 -0.305 0.000 0.920 129 F CB 2.103 40.975 39.000 -0.215 0.000 1.160 129 F HN 0.879 nan 8.300 nan 0.000 0.440 130 S N 2.431 117.800 115.700 -0.552 0.000 2.806 130 S HA 0.800 5.270 4.470 -0.000 0.000 0.306 130 S C -1.342 172.924 174.600 -0.556 0.000 1.167 130 S CA -0.725 57.076 58.200 -0.665 0.000 0.847 130 S CB 1.426 63.955 63.200 -1.119 0.000 1.216 130 S HN 0.492 nan 8.310 nan 0.000 0.532 131 M N 2.027 121.473 119.600 -0.256 0.000 2.253 131 M HA 0.335 4.815 4.480 -0.000 0.000 0.314 131 M C -0.582 175.911 176.300 0.321 0.000 1.019 131 M CA -0.443 54.882 55.300 0.042 0.000 0.932 131 M CB 0.852 33.505 32.600 0.089 0.000 1.606 131 M HN 0.814 nan 8.290 nan 0.000 0.430 132 C N 4.622 124.182 119.300 0.433 0.000 2.648 132 C HA 0.085 4.545 4.460 -0.000 0.000 0.415 132 C C 1.691 176.782 174.990 0.168 0.000 1.366 132 C CA 0.059 59.287 59.018 0.350 0.000 1.756 132 C CB -0.557 27.394 27.740 0.351 0.000 2.549 132 C HN 1.030 nan 8.230 nan 0.000 0.597 133 E N 2.291 122.494 120.200 0.004 0.000 2.482 133 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 133 E C 0.886 177.477 176.600 -0.016 0.000 1.047 133 E CA 1.148 57.540 56.400 -0.013 0.000 0.869 133 E CB -0.178 29.503 29.700 -0.033 0.000 0.836 133 E HN 0.974 nan 8.360 nan 0.000 0.520 134 H N -0.879 118.218 119.070 0.045 0.000 2.431 134 H HA 0.128 4.684 4.556 -0.000 0.000 0.295 134 H C 0.876 176.007 175.328 -0.328 0.000 1.038 134 H CA 1.154 57.112 56.048 -0.150 0.000 1.360 134 H CB 0.302 29.942 29.762 -0.203 0.000 1.433 134 H HN 0.305 nan 8.280 nan 0.000 0.536 135 H N -0.699 118.483 119.070 0.187 0.000 3.170 135 H HA 0.270 4.825 4.556 -0.000 0.000 0.264 135 H C 0.154 175.562 175.328 0.134 0.000 1.113 135 H CA -0.044 56.089 56.048 0.143 0.000 1.194 135 H CB 0.929 30.769 29.762 0.131 0.000 1.553 135 H HN 0.003 nan 8.280 nan 0.000 0.538 136 L N 0.729 122.093 121.223 0.234 0.000 3.717 136 L HA -0.181 4.159 4.340 -0.000 0.000 0.411 136 L C -1.070 175.926 176.870 0.210 0.000 1.233 136 L CA -0.059 54.906 54.840 0.207 0.000 0.917 136 L CB -1.824 40.346 42.059 0.185 0.000 1.902 136 L HN 0.061 nan 8.230 nan 0.000 0.894 137 V N -0.104 119.941 119.914 0.219 0.000 2.628 137 V HA 0.557 4.676 4.120 -0.000 0.000 0.306 137 V C -1.735 174.450 176.094 0.152 0.000 1.045 137 V CA -1.304 61.095 62.300 0.165 0.000 0.905 137 V CB 2.168 34.082 31.823 0.152 0.000 0.997 137 V HN -0.033 nan 8.190 nan 0.000 0.436 138 P HA 0.278 nan 4.420 nan 0.000 0.275 138 P C -1.172 176.174 177.300 0.077 0.000 1.228 138 P CA -0.101 62.991 63.100 -0.014 0.000 0.786 138 P CB 0.650 32.238 31.700 -0.187 0.000 0.927 139 F N 1.229 121.105 119.950 -0.123 0.000 2.467 139 F HA 0.665 5.192 4.527 -0.000 0.000 0.336 139 F C -1.054 174.623 175.800 -0.206 0.000 1.123 139 F CA -1.387 56.458 58.000 -0.259 0.000 0.964 139 F CB 0.991 39.597 39.000 -0.657 0.000 1.136 139 F HN -0.006 nan 8.300 nan 0.000 0.447 140 V N 3.136 123.002 119.914 -0.080 0.000 2.919 140 V HA 1.023 5.142 4.120 -0.000 0.000 0.316 140 V C 0.237 176.264 176.094 -0.112 0.000 1.077 140 V CA -0.035 62.190 62.300 -0.125 0.000 0.977 140 V CB 1.160 32.995 31.823 0.021 0.000 1.039 140 V HN 1.338 nan 8.190 nan 0.000 0.441 141 G N 2.659 111.330 108.800 -0.214 0.000 2.392 141 G HA2 0.455 4.415 3.960 -0.000 0.000 0.260 141 G HA3 0.455 4.415 3.960 -0.000 0.000 0.260 141 G C -1.607 173.145 174.900 -0.246 0.000 1.226 141 G CA -0.872 44.132 45.100 -0.161 0.000 0.913 141 G HN 0.551 nan 8.290 nan 0.000 0.483 142 R N -1.162 119.212 120.500 -0.209 0.000 2.795 142 R HA 0.717 5.057 4.340 -0.000 0.000 0.275 142 R C -1.324 174.733 176.300 -0.405 0.000 0.981 142 R CA -0.750 55.172 56.100 -0.297 0.000 0.917 142 R CB 2.728 32.879 30.300 -0.248 0.000 1.202 142 R HN 0.366 nan 8.270 nan 0.000 0.469 143 V N 2.399 122.049 119.914 -0.439 0.000 2.555 143 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 143 V C -0.630 175.183 176.094 -0.467 0.000 1.038 143 V CA -0.853 61.229 62.300 -0.363 0.000 0.887 143 V CB 1.792 33.515 31.823 -0.165 0.000 0.991 143 V HN 0.674 nan 8.190 nan 0.000 0.434 144 H N 4.631 123.745 119.070 0.073 0.000 2.547 144 H HA 0.628 5.184 4.556 -0.000 0.000 0.342 144 H C -0.818 174.675 175.328 0.275 0.000 1.048 144 H CA -0.431 55.695 56.048 0.130 0.000 1.204 144 H CB 2.101 31.894 29.762 0.053 0.000 1.493 144 H HN 0.462 nan 8.280 nan 0.000 0.511 145 I N 1.415 122.214 120.570 0.381 0.000 2.646 145 I HA 0.580 4.750 4.170 -0.000 0.000 0.299 145 I C 0.361 176.643 176.117 0.273 0.000 1.036 145 I CA -0.738 60.732 61.300 0.284 0.000 1.074 145 I CB 2.568 40.665 38.000 0.161 0.000 1.258 145 I HN 0.622 nan 8.210 nan 0.000 0.430 146 G N 4.082 112.805 108.800 -0.129 0.000 2.706 146 G HA2 0.712 4.672 3.960 -0.000 0.000 0.297 146 G HA3 0.712 4.672 3.960 -0.000 0.000 0.297 146 G C -1.997 172.655 174.900 -0.414 0.000 1.403 146 G CA -0.413 44.514 45.100 -0.289 0.000 0.954 146 G HN 0.603 nan 8.290 nan 0.000 0.500 147 Y N -0.902 119.290 120.300 -0.180 0.000 2.592 147 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 147 Y C -1.602 174.375 175.900 0.128 0.000 1.136 147 Y CA -1.703 56.293 58.100 -0.173 0.000 1.042 147 Y CB 1.538 39.896 38.460 -0.170 0.000 1.325 147 Y HN 0.463 nan 8.280 nan 0.000 0.457 148 L N 5.332 126.747 121.223 0.320 0.000 2.297 148 L HA 0.441 4.780 4.340 -0.000 0.000 0.277 148 L C -2.315 174.686 176.870 0.219 0.000 1.040 148 L CA -2.063 52.899 54.840 0.204 0.000 0.867 148 L CB 1.523 43.700 42.059 0.195 0.000 1.244 148 L HN 0.475 nan 8.230 nan 0.000 0.433 149 P HA -0.061 nan 4.420 nan 0.000 0.267 149 P C -0.807 176.570 177.300 0.128 0.000 1.200 149 P CA 0.011 63.269 63.100 0.263 0.000 0.772 149 P CB 0.773 32.668 31.700 0.324 0.000 0.855 150 N N 2.130 120.895 118.700 0.108 0.000 2.914 150 N HA 0.047 4.787 4.740 -0.000 0.000 0.304 150 N C 0.042 175.591 175.510 0.065 0.000 1.727 150 N CA -0.524 52.565 53.050 0.064 0.000 0.986 150 N CB -0.039 38.477 38.487 0.048 0.000 1.297 150 N HN 0.202 nan 8.380 nan 0.000 0.490 151 K N -1.082 119.367 120.400 0.081 0.000 3.695 151 K HA -0.232 4.088 4.320 -0.000 0.000 0.416 151 K C -0.179 176.494 176.600 0.121 0.000 0.459 151 K CA 1.360 57.702 56.287 0.091 0.000 1.825 151 K CB -0.975 31.562 32.500 0.062 0.000 0.891 151 K HN 0.500 nan 8.250 nan 0.000 0.469 152 Q N 1.651 121.515 119.800 0.106 0.000 2.288 152 Q HA 0.436 4.776 4.340 -0.000 0.000 0.258 152 Q C -0.358 175.737 176.000 0.159 0.000 0.957 152 Q CA -0.231 55.635 55.803 0.105 0.000 0.919 152 Q CB 1.363 30.129 28.738 0.047 0.000 1.185 152 Q HN 0.052 nan 8.270 nan 0.000 0.408 153 V N 3.751 123.779 119.914 0.189 0.000 2.769 153 V HA 0.419 4.539 4.120 -0.000 0.000 0.312 153 V C -0.285 175.914 176.094 0.176 0.000 1.058 153 V CA -0.843 61.614 62.300 0.261 0.000 0.952 153 V CB 1.933 33.908 31.823 0.254 0.000 1.019 153 V HN 0.658 nan 8.190 nan 0.000 0.445 154 L N 2.368 123.683 121.223 0.153 0.000 2.307 154 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 154 L C 0.739 177.700 176.870 0.152 0.000 1.023 154 L CA -0.325 54.559 54.840 0.073 0.000 0.810 154 L CB 1.461 43.453 42.059 -0.112 0.000 1.231 154 L HN 0.838 nan 8.230 nan 0.000 0.423 155 G N 3.222 112.123 108.800 0.167 0.000 2.527 155 G HA2 0.231 4.191 3.960 -0.000 0.000 0.248 155 G HA3 0.231 4.191 3.960 -0.000 0.000 0.248 155 G C 0.884 175.846 174.900 0.103 0.000 1.231 155 G CA -0.522 44.673 45.100 0.158 0.000 0.838 155 G HN 0.763 nan 8.290 nan 0.000 0.570 156 L N 1.320 122.590 121.223 0.080 0.000 2.042 156 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 156 L C 3.157 180.062 176.870 0.058 0.000 1.076 156 L CA 1.715 56.595 54.840 0.066 0.000 0.749 156 L CB -0.432 41.656 42.059 0.049 0.000 0.893 156 L HN 0.653 nan 8.230 nan 0.000 0.432 157 S N -0.031 115.704 115.700 0.060 0.000 2.359 157 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 157 S C 2.025 176.650 174.600 0.043 0.000 1.035 157 S CA 1.665 59.896 58.200 0.051 0.000 1.018 157 S CB 0.024 63.260 63.200 0.060 0.000 0.876 157 S HN 0.229 nan 8.310 nan 0.000 0.448 158 K N 0.950 121.379 120.400 0.049 0.000 2.057 158 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 158 K C 1.943 178.555 176.600 0.020 0.000 1.050 158 K CA 0.923 57.227 56.287 0.028 0.000 0.935 158 K CB -0.901 31.616 32.500 0.027 0.000 0.715 158 K HN 0.331 nan 8.250 nan 0.000 0.439 159 L N 0.646 121.887 121.223 0.030 0.000 1.989 159 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 159 L C 2.037 178.922 176.870 0.026 0.000 1.071 159 L CA 2.176 57.032 54.840 0.028 0.000 0.749 159 L CB -0.903 41.188 42.059 0.054 0.000 0.890 159 L HN 0.211 nan 8.230 nan 0.000 0.431 160 A N -0.644 122.194 122.820 0.029 0.000 1.892 160 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 160 A C 2.526 180.115 177.584 0.008 0.000 1.188 160 A CA 2.123 54.172 52.037 0.021 0.000 0.631 160 A CB -0.745 18.272 19.000 0.029 0.000 0.822 160 A HN 0.503 nan 8.150 nan 0.000 0.447 161 R N -0.488 120.015 120.500 0.004 0.000 2.091 161 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 161 R C 2.004 178.284 176.300 -0.034 0.000 1.136 161 R CA 1.682 57.770 56.100 -0.019 0.000 0.959 161 R CB -0.397 29.892 30.300 -0.018 0.000 0.856 161 R HN 0.617 nan 8.270 nan 0.000 0.437 162 I N -0.026 120.542 120.570 -0.002 0.000 2.179 162 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 162 I C 2.162 178.327 176.117 0.080 0.000 1.088 162 I CA 1.142 62.466 61.300 0.040 0.000 1.357 162 I CB -0.198 37.844 38.000 0.071 0.000 1.051 162 I HN 0.056 nan 8.210 nan 0.000 0.409 163 V N 0.609 120.551 119.914 0.046 0.000 2.407 163 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 163 V C 2.461 178.552 176.094 -0.005 0.000 1.055 163 V CA 1.986 64.307 62.300 0.036 0.000 1.049 163 V CB -0.598 31.220 31.823 -0.008 0.000 0.662 163 V HN 0.404 nan 8.190 nan 0.000 0.455 164 E N 0.542 120.720 120.200 -0.037 0.000 2.077 164 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 164 E C 1.999 178.512 176.600 -0.145 0.000 0.989 164 E CA 1.504 57.860 56.400 -0.073 0.000 0.800 164 E CB -0.320 29.343 29.700 -0.062 0.000 0.746 164 E HN 0.587 nan 8.360 nan 0.000 0.452 165 I N -0.423 120.025 120.570 -0.204 0.000 2.208 165 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 165 I C 1.640 177.467 176.117 -0.484 0.000 1.097 165 I CA 1.393 62.462 61.300 -0.385 0.000 1.363 165 I CB -0.255 37.417 38.000 -0.547 0.000 1.051 165 I HN 0.228 nan 8.210 nan 0.000 0.413 166 Y N -0.016 120.216 120.300 -0.113 0.000 2.448 166 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 166 Y C 2.866 178.685 175.900 -0.136 0.000 1.114 166 Y CA 0.835 58.865 58.100 -0.116 0.000 1.235 166 Y CB -0.186 38.232 38.460 -0.071 0.000 1.045 166 Y HN 0.174 nan 8.280 nan 0.000 0.554 167 S N 0.474 116.165 115.700 -0.015 0.000 2.414 167 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 167 S C 1.138 175.647 174.600 -0.152 0.000 1.022 167 S CA 0.216 58.360 58.200 -0.094 0.000 0.958 167 S CB -0.261 62.862 63.200 -0.128 0.000 0.797 167 S HN 0.252 nan 8.310 nan 0.000 0.493 168 R N 2.150 122.548 120.500 -0.171 0.000 4.164 168 R HA 0.416 4.756 4.340 -0.000 0.000 0.195 168 R C -0.243 175.878 176.300 -0.298 0.000 1.712 168 R CA 0.111 56.099 56.100 -0.188 0.000 1.457 168 R CB -0.235 29.936 30.300 -0.214 0.000 1.387 168 R HN 0.452 nan 8.270 nan 0.000 0.785 169 R N 0.103 120.438 120.500 -0.275 0.000 2.747 169 R HA 0.374 4.714 4.340 -0.000 0.000 0.272 169 R C -0.806 175.460 176.300 -0.057 0.000 1.032 169 R CA -1.072 54.761 56.100 -0.446 0.000 0.896 169 R CB 1.116 31.019 30.300 -0.663 0.000 1.253 169 R HN 0.103 nan 8.270 nan 0.000 0.461 170 L N 2.692 124.002 121.223 0.146 0.000 2.369 170 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 170 L C 0.129 177.094 176.870 0.159 0.000 1.108 170 L CA 0.058 55.013 54.840 0.192 0.000 0.852 170 L CB 0.361 42.564 42.059 0.240 0.000 1.169 170 L HN 0.333 nan 8.230 nan 0.000 0.452 171 Q N 2.451 122.364 119.800 0.188 0.000 2.633 171 Q HA 0.647 4.987 4.340 -0.000 0.000 0.292 171 Q C -1.229 174.865 176.000 0.156 0.000 1.089 171 Q CA -0.792 55.134 55.803 0.205 0.000 0.811 171 Q CB 3.313 32.213 28.738 0.271 0.000 1.472 171 Q HN 0.309 nan 8.270 nan 0.000 0.464 172 V N 1.458 121.431 119.914 0.098 0.000 2.577 172 V HA 0.108 4.228 4.120 -0.000 0.000 0.303 172 V C 1.032 177.140 176.094 0.024 0.000 1.042 172 V CA -0.258 62.020 62.300 -0.036 0.000 0.872 172 V CB 1.782 33.586 31.823 -0.032 0.000 0.998 172 V HN 0.781 nan 8.190 nan 0.000 0.423 173 Q N 2.390 122.133 119.800 -0.094 0.000 2.133 173 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 173 Q C 1.527 177.558 176.000 0.052 0.000 0.991 173 Q CA 2.737 58.554 55.803 0.024 0.000 0.867 173 Q CB 0.336 29.052 28.738 -0.036 0.000 0.911 173 Q HN 0.915 nan 8.270 nan 0.000 0.417 174 E N -0.230 119.980 120.200 0.017 0.000 2.106 174 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 174 E C 1.845 178.452 176.600 0.012 0.000 0.984 174 E CA 1.019 57.429 56.400 0.017 0.000 0.806 174 E CB -0.221 29.484 29.700 0.009 0.000 0.750 174 E HN 0.249 nan 8.360 nan 0.000 0.458 175 R N 0.512 121.023 120.500 0.018 0.000 2.066 175 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 175 R C 2.208 178.499 176.300 -0.014 0.000 1.131 175 R CA 0.918 57.021 56.100 0.005 0.000 0.955 175 R CB -0.335 29.981 30.300 0.027 0.000 0.851 175 R HN 0.233 nan 8.270 nan 0.000 0.432 176 L N 1.124 122.368 121.223 0.036 0.000 2.013 176 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 176 L C 1.937 178.790 176.870 -0.028 0.000 1.073 176 L CA 2.240 57.099 54.840 0.032 0.000 0.753 176 L CB -0.915 41.219 42.059 0.124 0.000 0.890 176 L HN 0.195 nan 8.230 nan 0.000 0.432 177 T N -0.475 114.078 114.554 -0.001 0.000 2.652 177 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 177 T C 1.916 176.580 174.700 -0.060 0.000 1.039 177 T CA 1.971 64.064 62.100 -0.013 0.000 1.153 177 T CB -0.233 68.646 68.868 0.018 0.000 0.863 177 T HN 0.339 nan 8.240 nan 0.000 0.428 178 K N 0.782 121.142 120.400 -0.067 0.000 2.057 178 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 178 K C 2.710 179.203 176.600 -0.177 0.000 1.049 178 K CA 1.229 57.460 56.287 -0.094 0.000 0.931 178 K CB -0.133 32.325 32.500 -0.069 0.000 0.714 178 K HN 0.441 nan 8.250 nan 0.000 0.440 179 Q N 0.443 120.080 119.800 -0.271 0.000 2.084 179 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 179 Q C 2.158 177.803 176.000 -0.591 0.000 0.978 179 Q CA 1.369 56.836 55.803 -0.559 0.000 0.844 179 Q CB -0.150 28.043 28.738 -0.908 0.000 0.898 179 Q HN 0.344 nan 8.270 nan 0.000 0.426 180 I N 0.623 120.969 120.570 -0.372 0.000 2.179 180 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 180 I C 2.463 178.495 176.117 -0.142 0.000 1.088 180 I CA 0.936 62.129 61.300 -0.179 0.000 1.357 180 I CB -0.447 37.515 38.000 -0.064 0.000 1.051 180 I HN 0.171 nan 8.210 nan 0.000 0.409 181 A N 0.437 123.175 122.820 -0.138 0.000 1.883 181 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 181 A C 2.412 179.916 177.584 -0.133 0.000 1.186 181 A CA 1.908 53.867 52.037 -0.130 0.000 0.624 181 A CB -0.986 17.947 19.000 -0.112 0.000 0.822 181 A HN 0.252 nan 8.150 nan 0.000 0.444 182 V N -0.281 119.549 119.914 -0.140 0.000 2.427 182 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 182 V C 3.014 179.048 176.094 -0.100 0.000 1.051 182 V CA 1.703 63.934 62.300 -0.116 0.000 1.048 182 V CB -1.165 30.588 31.823 -0.117 0.000 0.666 182 V HN 0.625 nan 8.190 nan 0.000 0.456 183 A N 0.221 122.974 122.820 -0.112 0.000 1.877 183 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 183 A C 2.180 179.731 177.584 -0.054 0.000 1.186 183 A CA 1.972 53.990 52.037 -0.032 0.000 0.620 183 A CB -0.546 18.497 19.000 0.071 0.000 0.822 183 A HN 0.490 nan 8.150 nan 0.000 0.443 184 I N -0.284 120.231 120.570 -0.093 0.000 2.226 184 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 184 I C 2.546 178.569 176.117 -0.157 0.000 1.100 184 I CA 1.759 62.969 61.300 -0.150 0.000 1.374 184 I CB -0.667 37.220 38.000 -0.189 0.000 1.057 184 I HN 0.284 nan 8.210 nan 0.000 0.413 185 T N 0.192 114.671 114.554 -0.125 0.000 2.746 185 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 185 T C 1.693 176.349 174.700 -0.074 0.000 1.039 185 T CA 1.376 63.416 62.100 -0.099 0.000 1.142 185 T CB -0.274 68.546 68.868 -0.081 0.000 0.866 185 T HN 0.446 nan 8.240 nan 0.000 0.444 186 E N 1.049 121.212 120.200 -0.061 0.000 2.208 186 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 186 E C 2.329 178.902 176.600 -0.046 0.000 0.988 186 E CA 0.739 57.114 56.400 -0.042 0.000 0.828 186 E CB -0.110 29.575 29.700 -0.026 0.000 0.763 186 E HN 0.479 nan 8.360 nan 0.000 0.478 187 A N 0.350 123.133 122.820 -0.063 0.000 2.123 187 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 187 A C 1.805 179.340 177.584 -0.082 0.000 1.152 187 A CA 0.585 52.582 52.037 -0.067 0.000 0.728 187 A CB 0.129 19.085 19.000 -0.073 0.000 0.814 187 A HN 0.134 nan 8.150 nan 0.000 0.464 188 L N -3.175 117.989 121.223 -0.099 0.000 3.128 188 L HA 0.180 4.520 4.340 -0.000 0.000 0.277 188 L C 0.140 176.981 176.870 -0.047 0.000 1.171 188 L CA -0.205 54.581 54.840 -0.090 0.000 1.008 188 L CB 0.286 42.239 42.059 -0.177 0.000 1.442 188 L HN 0.185 nan 8.230 nan 0.000 0.584 189 Q N 1.087 120.861 119.800 -0.044 0.000 2.443 189 Q HA -0.147 4.193 4.340 -0.000 0.000 0.337 189 Q C -2.263 173.736 176.000 -0.002 0.000 1.401 189 Q CA 0.340 56.131 55.803 -0.021 0.000 0.943 189 Q CB -1.264 27.468 28.738 -0.011 0.000 1.177 189 Q HN 0.304 nan 8.270 nan 0.000 0.394 190 P HA 0.257 nan 4.420 nan 0.000 0.281 190 P C -0.033 177.298 177.300 0.052 0.000 1.281 190 P CA 0.163 63.289 63.100 0.044 0.000 0.811 190 P CB 1.066 32.801 31.700 0.059 0.000 1.154 191 A N -0.142 122.727 122.820 0.082 0.000 2.119 191 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 191 A C 1.069 178.717 177.584 0.108 0.000 1.152 191 A CA 1.394 53.478 52.037 0.078 0.000 0.708 191 A CB -1.017 18.027 19.000 0.073 0.000 0.805 191 A HN 0.807 nan 8.150 nan 0.000 0.460 192 G N -2.519 106.363 108.800 0.137 0.000 2.387 192 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 192 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 192 G C -1.470 173.405 174.900 -0.041 0.000 1.509 192 G CA 0.196 45.397 45.100 0.169 0.000 0.806 192 G HN 1.334 nan 8.290 nan 0.000 0.546 193 V N -0.684 118.975 119.914 -0.425 0.000 3.120 193 V HA 0.992 5.112 4.120 -0.000 0.000 0.303 193 V C -0.386 174.975 176.094 -1.220 0.000 1.238 193 V CA 0.433 62.166 62.300 -0.946 0.000 1.008 193 V CB 2.038 33.624 31.823 -0.394 0.000 1.064 193 V HN 2.185 nan 8.190 nan 0.000 0.434 194 G N 3.075 110.991 108.800 -1.475 0.000 2.662 194 G HA2 0.692 4.652 3.960 -0.000 0.000 0.302 194 G HA3 0.692 4.652 3.960 -0.000 0.000 0.302 194 G C -1.797 172.919 174.900 -0.306 0.000 1.389 194 G CA -0.577 44.064 45.100 -0.765 0.000 0.998 194 G HN 1.174 nan 8.290 nan 0.000 0.502 195 V N 1.423 121.355 119.914 0.029 0.000 2.638 195 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 195 V C -0.563 175.665 176.094 0.223 0.000 1.052 195 V CA -0.724 61.659 62.300 0.139 0.000 0.885 195 V CB 1.864 33.701 31.823 0.023 0.000 0.999 195 V HN 0.627 nan 8.190 nan 0.000 0.424 196 V N 5.855 125.927 119.914 0.263 0.000 2.638 196 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 196 V C -0.606 175.556 176.094 0.112 0.000 1.052 196 V CA -0.382 62.038 62.300 0.202 0.000 0.885 196 V CB 2.088 34.044 31.823 0.221 0.000 0.999 196 V HN 0.718 nan 8.190 nan 0.000 0.424 197 I N 4.430 125.043 120.570 0.072 0.000 2.498 197 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 197 I C -0.481 175.661 176.117 0.042 0.000 1.032 197 I CA -0.552 60.755 61.300 0.011 0.000 1.073 197 I CB 2.322 40.337 38.000 0.025 0.000 1.251 197 I HN 0.774 nan 8.210 nan 0.000 0.426 198 E N 5.786 125.996 120.200 0.016 0.000 2.210 198 E HA 0.877 5.227 4.350 -0.000 0.000 0.266 198 E C -1.344 175.273 176.600 0.028 0.000 0.883 198 E CA -0.934 55.495 56.400 0.047 0.000 0.761 198 E CB 2.731 32.474 29.700 0.071 0.000 1.156 198 E HN 0.635 nan 8.360 nan 0.000 0.412 199 A N 2.264 125.120 122.820 0.059 0.000 2.609 199 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 199 A C -0.953 176.668 177.584 0.060 0.000 1.096 199 A CA -0.821 51.244 52.037 0.046 0.000 0.684 199 A CB 2.196 21.258 19.000 0.103 0.000 1.282 199 A HN 0.503 nan 8.150 nan 0.000 0.412 200 T N 1.710 116.281 114.554 0.028 0.000 2.792 200 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 200 T C -0.901 173.817 174.700 0.030 0.000 0.990 200 T CA -0.193 61.948 62.100 0.069 0.000 0.960 200 T CB 0.405 69.306 68.868 0.055 0.000 0.939 200 T HN 0.519 nan 8.240 nan 0.000 0.439 201 H N 3.984 123.102 119.070 0.079 0.000 2.640 201 H HA 0.195 4.751 4.556 -0.000 0.000 0.297 201 H C 0.722 176.085 175.328 0.059 0.000 1.073 201 H CA -0.569 55.534 56.048 0.092 0.000 1.305 201 H CB 1.424 31.185 29.762 -0.002 0.000 1.404 201 H HN 0.464 nan 8.280 nan 0.000 0.459 202 M N 2.818 122.504 119.600 0.143 0.000 2.213 202 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 202 M C 2.482 178.818 176.300 0.060 0.000 1.062 202 M CA 1.181 56.532 55.300 0.084 0.000 1.105 202 M CB -0.357 32.282 32.600 0.064 0.000 1.385 202 M HN 0.766 nan 8.290 nan 0.000 0.417 203 C N -1.674 117.665 119.300 0.066 0.000 2.432 203 C HA -0.034 4.426 4.460 -0.000 0.000 0.282 203 C C 2.390 177.314 174.990 -0.110 0.000 1.388 203 C CA 0.504 59.487 59.018 -0.058 0.000 1.777 203 C CB -1.190 26.466 27.740 -0.139 0.000 1.882 203 C HN 0.573 nan 8.230 nan 0.000 0.520 204 M N 0.902 120.488 119.600 -0.023 0.000 2.556 204 M HA 0.223 4.703 4.480 -0.000 0.000 0.264 204 M C 2.144 178.442 176.300 -0.004 0.000 1.163 204 M CA 1.121 56.402 55.300 -0.032 0.000 1.186 204 M CB -0.558 32.036 32.600 -0.010 0.000 1.321 204 M HN 0.187 nan 8.290 nan 0.000 0.485 205 V N 0.505 120.435 119.914 0.027 0.000 2.287 205 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 205 V C 1.821 177.923 176.094 0.014 0.000 1.053 205 V CA 1.549 63.865 62.300 0.026 0.000 1.027 205 V CB -0.617 31.230 31.823 0.039 0.000 0.646 205 V HN 0.456 nan 8.190 nan 0.000 0.447 206 M N 0.070 119.677 119.600 0.011 0.000 2.915 206 M HA 0.138 4.618 4.480 -0.000 0.000 0.206 206 M C 0.421 176.720 176.300 -0.000 0.000 1.271 206 M CA 0.834 56.139 55.300 0.009 0.000 1.122 206 M CB -0.314 32.294 32.600 0.014 0.000 1.655 206 M HN 0.211 nan 8.290 nan 0.000 0.434 207 R N -0.197 120.300 120.500 -0.004 0.000 2.522 207 R HA 0.377 4.717 4.340 -0.000 0.000 0.418 207 R C -0.245 176.053 176.300 -0.004 0.000 0.973 207 R CA -0.418 55.677 56.100 -0.008 0.000 1.096 207 R CB 1.128 31.413 30.300 -0.024 0.000 1.449 207 R HN 0.489 nan 8.270 nan 0.000 0.622 212 M N 3.438 123.054 119.600 0.027 0.000 2.331 212 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 212 M C 1.134 177.453 176.300 0.031 0.000 1.072 212 M CA 2.184 57.502 55.300 0.031 0.000 1.065 212 M CB -0.614 32.001 32.600 0.025 0.000 1.392 212 M HN 0.392 nan 8.290 nan 0.000 0.427 213 N N -2.133 116.583 118.700 0.026 0.000 2.395 213 N HA -0.002 4.738 4.740 -0.000 0.000 0.175 213 N C 0.626 176.153 175.510 0.029 0.000 1.029 213 N CA 0.345 53.410 53.050 0.025 0.000 0.897 213 N CB -0.286 38.212 38.487 0.018 0.000 0.991 213 N HN 0.262 nan 8.380 nan 0.000 0.441 214 S N 0.650 116.368 115.700 0.031 0.000 2.537 214 S HA 0.087 4.557 4.470 -0.000 0.000 0.286 214 S C -0.534 174.097 174.600 0.051 0.000 1.299 214 S CA -0.160 58.060 58.200 0.034 0.000 1.067 214 S CB 0.280 63.497 63.200 0.028 0.000 0.864 214 S HN 0.219 nan 8.310 nan 0.000 0.494 215 K N 2.883 123.313 120.400 0.049 0.000 2.422 215 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 215 K C -1.021 175.619 176.600 0.066 0.000 0.933 215 K CA -0.751 55.576 56.287 0.066 0.000 0.798 215 K CB 2.115 34.646 32.500 0.053 0.000 1.238 215 K HN 0.481 nan 8.250 nan 0.000 0.428 216 T N 1.629 116.241 114.554 0.098 0.000 2.767 216 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 216 T C -0.596 174.148 174.700 0.075 0.000 0.973 216 T CA -0.601 61.548 62.100 0.081 0.000 0.996 216 T CB 1.029 69.964 68.868 0.113 0.000 0.927 216 T HN 0.147 nan 8.240 nan 0.000 0.456 217 V N 4.416 124.363 119.914 0.054 0.000 2.409 217 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 217 V C 0.371 176.496 176.094 0.052 0.000 1.020 217 V CA -0.855 61.479 62.300 0.056 0.000 0.848 217 V CB 1.582 33.435 31.823 0.049 0.000 0.990 217 V HN 1.106 nan 8.190 nan 0.000 0.430 218 T N 0.977 115.567 114.554 0.060 0.000 2.916 218 T HA 0.895 5.245 4.350 -0.000 0.000 0.292 218 T C -0.354 174.388 174.700 0.071 0.000 1.055 218 T CA -0.654 61.479 62.100 0.055 0.000 1.009 218 T CB 2.047 70.944 68.868 0.048 0.000 1.118 218 T HN 0.910 nan 8.240 nan 0.000 0.497 219 S N 0.041 115.783 115.700 0.070 0.000 2.550 219 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 219 S C -1.232 173.413 174.600 0.075 0.000 1.145 219 S CA -0.848 57.410 58.200 0.096 0.000 0.852 219 S CB 1.805 65.082 63.200 0.127 0.000 1.119 219 S HN 0.879 nan 8.310 nan 0.000 0.465 220 T N 3.588 118.186 114.554 0.074 0.000 2.937 220 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 220 T C -1.047 173.677 174.700 0.040 0.000 0.991 220 T CA -0.597 61.525 62.100 0.038 0.000 0.990 220 T CB 1.116 69.982 68.868 -0.005 0.000 0.991 220 T HN 0.645 nan 8.240 nan 0.000 0.440 221 M N 4.705 124.342 119.600 0.060 0.000 2.125 221 M HA 0.505 4.985 4.480 -0.000 0.000 0.321 221 M C -0.923 175.413 176.300 0.060 0.000 0.983 221 M CA -0.469 54.885 55.300 0.090 0.000 0.934 221 M CB 1.100 33.807 32.600 0.180 0.000 1.542 221 M HN 0.432 nan 8.290 nan 0.000 0.424 222 L N 1.109 122.339 121.223 0.013 0.000 2.322 222 L HA 0.924 5.264 4.340 -0.000 0.000 0.269 222 L C 1.188 178.101 176.870 0.073 0.000 1.012 222 L CA -0.569 54.280 54.840 0.015 0.000 0.815 222 L CB 1.616 43.650 42.059 -0.042 0.000 1.295 222 L HN 0.915 nan 8.230 nan 0.000 0.438 223 G N 0.781 109.619 108.800 0.063 0.000 2.596 223 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.295 223 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.295 223 G C 0.918 175.888 174.900 0.116 0.000 1.240 223 G CA 0.845 45.994 45.100 0.082 0.000 0.985 223 G HN 0.989 nan 8.290 nan 0.000 0.555 224 V N -2.361 117.633 119.914 0.134 0.000 2.568 224 V HA -0.009 4.110 4.120 -0.000 0.000 0.253 224 V C 2.497 178.643 176.094 0.086 0.000 1.072 224 V CA 2.933 65.285 62.300 0.085 0.000 1.084 224 V CB -0.954 30.895 31.823 0.045 0.000 0.676 224 V HN 0.624 nan 8.190 nan 0.000 0.469 225 F N 0.747 120.685 119.950 -0.020 0.000 2.293 225 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 225 F C 2.774 178.580 175.800 0.011 0.000 1.086 225 F CA 2.102 60.091 58.000 -0.017 0.000 1.375 225 F CB -0.136 38.825 39.000 -0.065 0.000 1.045 225 F HN 0.110 nan 8.300 nan 0.000 0.516 226 R N 0.352 120.960 120.500 0.181 0.000 2.064 226 R HA -0.061 4.279 4.340 -0.000 0.000 0.221 226 R C 1.897 178.236 176.300 0.065 0.000 1.136 226 R CA 1.141 57.306 56.100 0.108 0.000 0.980 226 R CB -0.082 30.266 30.300 0.081 0.000 0.876 226 R HN 0.044 nan 8.270 nan 0.000 0.437 227 E N 0.691 120.922 120.200 0.052 0.000 2.216 227 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 227 E C -0.297 176.310 176.600 0.011 0.000 0.988 227 E CA 0.603 57.020 56.400 0.028 0.000 0.834 227 E CB -0.091 29.623 29.700 0.024 0.000 0.772 227 E HN 0.270 nan 8.360 nan 0.000 0.479 228 D N 1.143 121.541 120.400 -0.003 0.000 2.427 228 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 228 D C -1.666 174.611 176.300 -0.039 0.000 1.076 228 D CA -2.506 51.477 54.000 -0.029 0.000 0.849 228 D CB 1.513 42.281 40.800 -0.054 0.000 1.052 228 D HN -0.209 nan 8.370 nan 0.000 0.515 229 P HA -0.167 nan 4.420 nan 0.000 0.222 229 P C 0.863 178.144 177.300 -0.033 0.000 1.147 229 P CA 0.802 63.893 63.100 -0.016 0.000 0.790 229 P CB 0.488 32.184 31.700 -0.007 0.000 0.780 230 K N -0.395 119.976 120.400 -0.048 0.000 2.062 230 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 230 K C 2.181 178.726 176.600 -0.092 0.000 1.051 230 K CA 1.339 57.592 56.287 -0.056 0.000 0.941 230 K CB -1.339 31.130 32.500 -0.052 0.000 0.719 230 K HN 0.147 nan 8.250 nan 0.000 0.440 231 T N 1.471 115.935 114.554 -0.150 0.000 2.746 231 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 231 T C 1.979 176.498 174.700 -0.302 0.000 1.039 231 T CA 1.179 63.104 62.100 -0.291 0.000 1.142 231 T CB -0.072 68.534 68.868 -0.437 0.000 0.866 231 T HN 0.276 nan 8.240 nan 0.000 0.444 232 R N 0.894 121.290 120.500 -0.174 0.000 2.081 232 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 232 R C 2.273 178.609 176.300 0.060 0.000 1.131 232 R CA 1.678 57.781 56.100 0.004 0.000 0.960 232 R CB -0.103 30.227 30.300 0.051 0.000 0.856 232 R HN 0.472 nan 8.270 nan 0.000 0.436 233 E N 0.032 120.234 120.200 0.003 0.000 2.051 233 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 233 E C 1.915 178.513 176.600 -0.003 0.000 0.991 233 E CA 1.616 58.015 56.400 -0.002 0.000 0.799 233 E CB -0.044 29.647 29.700 -0.016 0.000 0.748 233 E HN 0.438 nan 8.360 nan 0.000 0.449 234 E N 0.173 120.366 120.200 -0.011 0.000 2.058 234 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 234 E C 1.910 178.547 176.600 0.062 0.000 0.997 234 E CA 1.092 57.492 56.400 -0.000 0.000 0.801 234 E CB -0.187 29.497 29.700 -0.028 0.000 0.746 234 E HN 0.212 nan 8.360 nan 0.000 0.450 235 F N 1.555 121.459 119.950 -0.077 0.000 2.069 235 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 235 F C 1.895 177.709 175.800 0.023 0.000 1.113 235 F CA 1.517 59.525 58.000 0.013 0.000 1.214 235 F CB -0.535 38.534 39.000 0.115 0.000 0.978 235 F HN 0.033 nan 8.300 nan 0.000 0.474 236 L N -0.600 120.522 121.223 -0.169 0.000 2.131 236 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 236 L C 2.309 179.053 176.870 -0.210 0.000 1.092 236 L CA 1.674 56.341 54.840 -0.288 0.000 0.759 236 L CB -1.090 40.893 42.059 -0.126 0.000 0.903 236 L HN 0.204 nan 8.230 nan 0.000 0.435 237 T N -0.254 114.230 114.554 -0.116 0.000 2.770 237 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 237 T C 1.747 176.390 174.700 -0.095 0.000 1.039 237 T CA 0.738 62.785 62.100 -0.087 0.000 1.142 237 T CB 0.003 68.843 68.868 -0.047 0.000 0.868 237 T HN 0.021 nan 8.240 nan 0.000 0.435 238 L N 1.461 122.639 121.223 -0.075 0.000 2.362 238 L HA 0.155 4.495 4.340 -0.000 0.000 0.219 238 L C 2.026 178.832 176.870 -0.107 0.000 1.134 238 L CA 1.153 55.963 54.840 -0.050 0.000 0.807 238 L CB -0.870 41.205 42.059 0.027 0.000 0.927 238 L HN 0.481 nan 8.230 nan 0.000 0.447 239 I N -4.865 115.566 120.570 -0.232 0.000 3.339 239 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 239 I C 1.205 177.114 176.117 -0.347 0.000 1.201 239 I CA -0.012 61.084 61.300 -0.340 0.000 1.434 239 I CB -0.080 37.569 38.000 -0.584 0.000 1.152 239 I HN -0.168 nan 8.210 nan 0.000 0.443 240 R N 3.601 123.934 120.500 -0.279 0.000 4.164 240 R HA 0.279 4.619 4.340 -0.000 0.000 0.195 240 R C -0.164 176.056 176.300 -0.133 0.000 1.712 240 R CA 0.116 56.094 56.100 -0.204 0.000 1.457 240 R CB -0.524 29.678 30.300 -0.162 0.000 1.387 240 R HN 0.627 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.625 115.700 -0.124 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 241 S CB 0.000 63.161 63.200 -0.066 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517