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 2ql3_1_B DATA FIRST_RESID 99 DATA SEQUENCE VAGPIAVGCY PALGPTILPS XLYAFTAEYP RASVEFREDT QNRLRTQLEG DATA SEQUENCE GELDVAIVYD LDLSPEWQTV PLXTREPXVV LGAEHPLAGV DGPVRLADLA DATA SEQUENCE EHPXVLLDAP PSTNHAXDVC REAGFAPRVA YRTANFETAR AFVGRGLGWT DATA SEQUENCE LLLQRPRVDV TYEGLPVVVK PIAEPKPASV AVVVAWHQEA TLSRVARAFI DATA SEQUENCE RFVTA 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 99 V HA 0.000 nan 4.120 nan 0.000 0.244 99 V C 0.000 176.063 176.094 -0.052 0.000 1.182 99 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 99 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 100 A N 3.006 125.791 122.820 -0.058 0.000 2.599 100 A HA 1.078 5.398 4.320 0.000 0.000 0.290 100 A C -0.021 177.540 177.584 -0.039 0.000 1.101 100 A CA 0.085 52.096 52.037 -0.043 0.000 0.674 100 A CB 1.809 20.791 19.000 -0.030 0.000 1.277 100 A HN 2.644 nan 8.150 nan 0.000 0.419 101 G N -0.648 108.135 108.800 -0.030 0.000 2.479 101 G HA2 0.319 4.280 3.960 0.000 0.000 0.686 101 G HA3 0.319 4.280 3.960 0.000 0.000 0.686 101 G C -3.436 171.451 174.900 -0.021 0.000 1.295 101 G CA -0.305 44.779 45.100 -0.028 0.000 0.922 101 G HN 0.942 nan 8.290 nan 0.000 0.582 102 P HA 0.559 nan 4.420 nan 0.000 0.276 102 P C -0.322 176.945 177.300 -0.055 0.000 1.230 102 P CA -0.163 62.917 63.100 -0.034 0.000 0.776 102 P CB 1.247 32.924 31.700 -0.038 0.000 0.888 103 I N 1.327 121.856 120.570 -0.068 0.000 2.619 103 I HA 0.618 4.789 4.170 0.000 0.000 0.292 103 I C -1.291 174.729 176.117 -0.161 0.000 1.100 103 I CA -1.191 60.021 61.300 -0.146 0.000 1.043 103 I CB 2.087 39.959 38.000 -0.213 0.000 1.239 103 I HN 0.334 nan 8.210 nan 0.000 0.420 104 A N 7.348 130.059 122.820 -0.182 0.000 2.271 104 A HA 0.722 5.043 4.320 0.000 0.000 0.317 104 A C -1.262 176.185 177.584 -0.228 0.000 1.245 104 A CA -0.427 51.513 52.037 -0.162 0.000 0.857 104 A CB 1.212 20.138 19.000 -0.122 0.000 1.175 104 A HN 0.445 nan 8.150 nan 0.000 0.512 105 V N 2.781 122.571 119.914 -0.207 0.000 2.444 105 V HA 0.677 4.797 4.120 0.000 0.000 0.294 105 V C 0.784 176.788 176.094 -0.151 0.000 1.022 105 V CA -0.081 62.080 62.300 -0.232 0.000 0.850 105 V CB 1.515 33.157 31.823 -0.302 0.000 0.992 105 V HN 1.120 nan 8.190 nan 0.000 0.426 106 G N 2.368 111.068 108.800 -0.167 0.000 2.509 106 G HA2 0.751 4.711 3.960 0.000 0.000 0.328 106 G HA3 0.751 4.711 3.960 0.000 0.000 0.328 106 G C -0.575 174.240 174.900 -0.141 0.000 1.194 106 G CA -0.252 44.733 45.100 -0.193 0.000 0.967 106 G HN 1.264 nan 8.290 nan 0.000 0.488 107 C N -1.507 117.701 119.300 -0.153 0.000 3.312 107 C HA 0.672 5.133 4.460 0.000 0.000 0.332 107 C C -1.298 173.679 174.990 -0.022 0.000 1.340 107 C CA -1.688 57.251 59.018 -0.132 0.000 1.265 107 C CB 0.108 27.854 27.740 0.009 0.000 1.563 107 C HN 0.656 nan 8.230 nan 0.000 0.471 108 Y N 1.650 121.944 120.300 -0.010 0.000 2.497 108 Y HA 0.288 4.838 4.550 0.000 0.000 0.334 108 Y C -1.339 174.575 175.900 0.024 0.000 1.199 108 Y CA -1.382 56.726 58.100 0.013 0.000 1.425 108 Y CB -0.233 38.245 38.460 0.030 0.000 1.291 108 Y HN 0.526 nan 8.280 nan 0.000 0.562 109 P HA -0.264 nan 4.420 nan 0.000 0.216 109 P C 1.254 178.628 177.300 0.124 0.000 1.157 109 P CA 2.898 66.089 63.100 0.151 0.000 0.880 109 P CB 0.153 31.926 31.700 0.123 0.000 0.791 110 A N -1.052 121.859 122.820 0.151 0.000 2.024 110 A HA -0.169 4.151 4.320 0.000 0.000 0.220 110 A C 2.088 179.624 177.584 -0.081 0.000 1.164 110 A CA 1.450 53.513 52.037 0.043 0.000 0.643 110 A CB -1.548 17.606 19.000 0.255 0.000 0.806 110 A HN 0.170 nan 8.150 nan 0.000 0.451 111 L N -1.302 119.913 121.223 -0.013 0.000 2.341 111 L HA 0.044 4.385 4.340 0.000 0.000 0.214 111 L C 2.719 179.587 176.870 -0.002 0.000 1.115 111 L CA 0.508 55.307 54.840 -0.069 0.000 0.820 111 L CB -0.727 41.247 42.059 -0.141 0.000 0.944 111 L HN 0.444 nan 8.230 nan 0.000 0.452 112 G N 1.884 110.732 108.800 0.080 0.000 2.476 112 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 112 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 112 G C -0.676 174.245 174.900 0.035 0.000 1.164 112 G CA 0.970 46.160 45.100 0.150 0.000 0.768 112 G HN 0.348 nan 8.290 nan 0.000 0.560 113 P HA 0.088 nan 4.420 nan 0.000 0.245 113 P C 1.622 178.893 177.300 -0.047 0.000 1.203 113 P CA 1.667 64.754 63.100 -0.023 0.000 0.792 113 P CB 0.469 32.162 31.700 -0.011 0.000 0.997 114 T N -3.339 111.170 114.554 -0.074 0.000 3.004 114 T HA 0.197 4.547 4.350 0.000 0.000 0.243 114 T C 1.822 176.499 174.700 -0.039 0.000 1.020 114 T CA 0.446 62.503 62.100 -0.072 0.000 1.145 114 T CB -0.795 68.002 68.868 -0.118 0.000 0.876 114 T HN -0.059 nan 8.240 nan 0.000 0.449 115 I N 0.159 120.709 120.570 -0.035 0.000 3.039 115 I HA 0.213 4.384 4.170 0.000 0.000 0.270 115 I C 2.154 178.273 176.117 0.004 0.000 1.150 115 I CA 0.112 61.401 61.300 -0.018 0.000 1.448 115 I CB 0.131 38.110 38.000 -0.035 0.000 1.197 115 I HN 0.097 nan 8.210 nan 0.000 0.450 116 L N 1.229 122.456 121.223 0.006 0.000 2.093 116 L HA -0.053 4.288 4.340 0.000 0.000 0.208 116 L C -0.137 176.723 176.870 -0.018 0.000 1.085 116 L CA 2.205 57.050 54.840 0.009 0.000 0.755 116 L CB -2.424 39.633 42.059 -0.003 0.000 0.904 116 L HN 0.141 nan 8.230 nan 0.000 0.435 117 P HA -0.088 nan 4.420 nan 0.000 0.215 117 P C 1.109 178.448 177.300 0.065 0.000 1.157 117 P CA 0.896 63.986 63.100 -0.016 0.000 0.863 117 P CB -0.040 31.645 31.700 -0.025 0.000 0.787 121 Y N 1.406 121.762 120.300 0.094 0.000 2.128 121 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 121 Y C 2.295 178.247 175.900 0.086 0.000 1.154 121 Y CA 2.779 60.918 58.100 0.064 0.000 1.149 121 Y CB -0.003 38.478 38.460 0.035 0.000 0.976 121 Y HN 0.172 nan 8.280 nan 0.000 0.505 122 A N -0.456 122.566 122.820 0.336 0.000 1.930 122 A HA -0.180 4.140 4.320 0.000 0.000 0.217 122 A C 2.118 179.766 177.584 0.107 0.000 1.175 122 A CA 1.468 53.708 52.037 0.339 0.000 0.627 122 A CB -1.393 17.911 19.000 0.507 0.000 0.815 122 A HN 0.672 nan 8.150 nan 0.000 0.443 123 F N 0.593 120.501 119.950 -0.070 0.000 2.128 123 F HA -0.072 4.455 4.527 0.000 0.000 0.295 123 F C 2.406 178.055 175.800 -0.251 0.000 1.100 123 F CA 2.183 59.920 58.000 -0.438 0.000 1.260 123 F CB -0.741 38.191 39.000 -0.114 0.000 1.009 123 F HN 0.148 nan 8.300 nan 0.000 0.476 124 T N 0.394 114.782 114.554 -0.276 0.000 2.833 124 T HA -0.114 4.237 4.350 0.000 0.000 0.269 124 T C 2.084 176.541 174.700 -0.404 0.000 1.054 124 T CA 1.259 63.152 62.100 -0.345 0.000 1.135 124 T CB -0.602 68.192 68.868 -0.124 0.000 0.869 124 T HN 0.395 nan 8.240 nan 0.000 0.466 125 A N 0.853 123.413 122.820 -0.433 0.000 1.929 125 A HA -0.022 4.298 4.320 0.000 0.000 0.216 125 A C 2.100 179.457 177.584 -0.380 0.000 1.176 125 A CA 1.820 53.625 52.037 -0.388 0.000 0.628 125 A CB -0.448 18.339 19.000 -0.355 0.000 0.816 125 A HN 0.483 nan 8.150 nan 0.000 0.444 126 E N -1.201 118.684 120.200 -0.525 0.000 2.152 126 E HA -0.098 4.252 4.350 0.000 0.000 0.192 126 E C -0.509 175.523 176.600 -0.947 0.000 0.983 126 E CA 0.878 56.824 56.400 -0.757 0.000 0.818 126 E CB -0.180 28.863 29.700 -1.096 0.000 0.758 126 E HN 0.627 nan 8.360 nan 0.000 0.467 127 Y N -0.896 119.061 120.300 -0.572 0.000 2.584 127 Y HA 0.329 4.880 4.550 0.000 0.000 0.358 127 Y C -2.015 173.633 175.900 -0.421 0.000 1.028 127 Y CA -2.551 55.236 58.100 -0.522 0.000 1.148 127 Y CB 1.352 39.352 38.460 -0.766 0.000 1.126 127 Y HN 0.047 nan 8.280 nan 0.000 0.658 128 P HA -0.192 nan 4.420 nan 0.000 0.217 128 P C 0.996 178.230 177.300 -0.111 0.000 1.148 128 P CA 1.796 64.801 63.100 -0.157 0.000 0.834 128 P CB 0.325 31.949 31.700 -0.126 0.000 0.783 129 R N -1.053 119.396 120.500 -0.084 0.000 2.276 129 R HA 0.275 4.616 4.340 0.000 0.000 0.196 129 R C 1.049 177.315 176.300 -0.056 0.000 0.961 129 R CA 0.068 56.133 56.100 -0.058 0.000 1.024 129 R CB -0.352 29.925 30.300 -0.039 0.000 0.940 129 R HN 0.096 nan 8.270 nan 0.000 0.480 130 A N 1.206 123.977 122.820 -0.082 0.000 2.462 130 A HA 0.218 4.538 4.320 0.000 0.000 0.243 130 A C 0.024 177.601 177.584 -0.012 0.000 1.076 130 A CA 0.070 52.078 52.037 -0.047 0.000 0.773 130 A CB 0.579 19.521 19.000 -0.096 0.000 1.010 130 A HN 0.134 nan 8.150 nan 0.000 0.493 131 S N 1.931 117.645 115.700 0.023 0.000 2.667 131 S HA 0.418 4.889 4.470 0.000 0.000 0.304 131 S C -0.642 173.983 174.600 0.041 0.000 1.135 131 S CA -0.399 57.815 58.200 0.022 0.000 1.125 131 S CB 0.492 63.692 63.200 0.000 0.000 0.996 131 S HN 1.766 nan 8.310 nan 0.000 0.474 132 V N 4.540 124.497 119.914 0.071 0.000 2.432 132 V HA 0.563 4.683 4.120 0.000 0.000 0.275 132 V C -0.034 176.093 176.094 0.056 0.000 1.043 132 V CA -0.354 61.984 62.300 0.064 0.000 0.925 132 V CB 1.167 33.057 31.823 0.112 0.000 0.985 132 V HN 0.940 nan 8.190 nan 0.000 0.466 133 E N 6.073 126.287 120.200 0.024 0.000 2.115 133 E HA 0.321 4.671 4.350 0.000 0.000 0.282 133 E C -1.456 175.187 176.600 0.072 0.000 0.987 133 E CA -0.704 55.719 56.400 0.038 0.000 0.797 133 E CB 1.080 30.773 29.700 -0.010 0.000 1.086 133 E HN 0.779 nan 8.360 nan 0.000 0.397 134 F N 5.094 125.023 119.950 -0.035 0.000 2.427 134 F HA 0.480 5.007 4.527 0.000 0.000 0.346 134 F C -0.676 175.112 175.800 -0.021 0.000 1.120 134 F CA -0.668 57.313 58.000 -0.031 0.000 1.033 134 F CB 0.774 39.773 39.000 -0.002 0.000 1.126 134 F HN 0.375 nan 8.300 nan 0.000 0.462 135 R N 5.093 125.116 120.500 -0.795 0.000 2.575 135 R HA 0.321 4.662 4.340 0.000 0.000 0.293 135 R C -1.320 174.499 176.300 -0.802 0.000 0.983 135 R CA -0.949 54.762 56.100 -0.648 0.000 0.887 135 R CB 2.388 32.509 30.300 -0.299 0.000 1.184 135 R HN 0.679 nan 8.270 nan 0.000 0.445 136 E N 1.380 121.219 120.200 -0.603 0.000 2.179 136 E HA 0.304 4.654 4.350 0.000 0.000 0.275 136 E C -0.964 175.569 176.600 -0.112 0.000 0.945 136 E CA -0.514 55.711 56.400 -0.291 0.000 0.792 136 E CB 1.581 31.205 29.700 -0.127 0.000 1.125 136 E HN 0.329 nan 8.360 nan 0.000 0.397 137 D N 0.124 120.523 120.400 -0.001 0.000 2.665 137 D HA 0.139 4.779 4.640 0.000 0.000 0.287 137 D C -0.842 175.537 176.300 0.132 0.000 1.266 137 D CA -0.343 53.685 54.000 0.046 0.000 0.830 137 D CB 1.690 42.504 40.800 0.023 0.000 1.356 137 D HN 0.463 nan 8.370 nan 0.000 0.437 138 T N -1.745 112.858 114.554 0.082 0.000 2.788 138 T HA 0.144 4.494 4.350 0.000 0.000 0.287 138 T C 1.283 176.039 174.700 0.094 0.000 1.007 138 T CA -0.044 62.080 62.100 0.040 0.000 1.005 138 T CB 1.109 69.977 68.868 -0.001 0.000 1.012 138 T HN 0.450 nan 8.240 nan 0.000 0.530 139 Q N 0.528 120.300 119.800 -0.046 0.000 2.062 139 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 139 Q C 1.895 177.982 176.000 0.144 0.000 0.996 139 Q CA 2.181 58.002 55.803 0.031 0.000 0.859 139 Q CB -0.217 28.442 28.738 -0.131 0.000 0.920 139 Q HN 0.713 nan 8.270 nan 0.000 0.415 140 N N -0.081 118.661 118.700 0.069 0.000 2.171 140 N HA -0.076 4.664 4.740 0.000 0.000 0.184 140 N C 1.763 177.332 175.510 0.098 0.000 1.021 140 N CA 1.131 54.224 53.050 0.071 0.000 0.854 140 N CB -0.179 38.326 38.487 0.031 0.000 0.994 140 N HN 0.235 nan 8.380 nan 0.000 0.426 141 R N 0.585 121.137 120.500 0.085 0.000 2.073 141 R HA 0.060 4.400 4.340 0.000 0.000 0.234 141 R C 2.269 178.628 176.300 0.098 0.000 1.134 141 R CA 0.680 56.824 56.100 0.073 0.000 0.952 141 R CB -0.390 29.939 30.300 0.047 0.000 0.850 141 R HN 0.166 nan 8.270 nan 0.000 0.433 142 L N 0.470 121.781 121.223 0.146 0.000 2.012 142 L HA -0.241 4.100 4.340 0.000 0.000 0.210 142 L C 2.752 179.750 176.870 0.213 0.000 1.073 142 L CA 1.689 56.623 54.840 0.158 0.000 0.748 142 L CB -0.521 41.682 42.059 0.239 0.000 0.891 142 L HN 0.268 nan 8.230 nan 0.000 0.431 143 R N -0.507 120.198 120.500 0.341 0.000 2.083 143 R HA -0.179 4.162 4.340 0.000 0.000 0.237 143 R C 2.197 178.666 176.300 0.281 0.000 1.137 143 R CA 2.207 58.593 56.100 0.476 0.000 0.951 143 R CB -0.247 30.263 30.300 0.350 0.000 0.851 143 R HN 0.241 nan 8.270 nan 0.000 0.434 144 T N 0.770 115.421 114.554 0.162 0.000 2.708 144 T HA -0.171 4.180 4.350 0.000 0.000 0.266 144 T C 1.765 176.497 174.700 0.055 0.000 1.037 144 T CA 1.652 63.807 62.100 0.092 0.000 1.146 144 T CB -0.161 68.743 68.868 0.060 0.000 0.865 144 T HN 0.423 nan 8.240 nan 0.000 0.435 145 Q N 0.074 119.899 119.800 0.041 0.000 2.050 145 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 145 Q C 2.362 178.343 176.000 -0.031 0.000 0.980 145 Q CA 1.240 57.041 55.803 -0.003 0.000 0.840 145 Q CB -0.342 28.386 28.738 -0.017 0.000 0.898 145 Q HN 0.313 nan 8.270 nan 0.000 0.424 146 L N 1.110 122.310 121.223 -0.039 0.000 2.056 146 L HA -0.160 4.181 4.340 0.000 0.000 0.207 146 L C 1.687 178.495 176.870 -0.104 0.000 1.078 146 L CA 1.801 56.560 54.840 -0.134 0.000 0.749 146 L CB -0.141 41.718 42.059 -0.334 0.000 0.901 146 L HN 0.144 nan 8.230 nan 0.000 0.433 147 E N -1.028 119.164 120.200 -0.013 0.000 2.347 147 E HA -0.051 4.299 4.350 0.000 0.000 0.196 147 E C 1.884 178.436 176.600 -0.080 0.000 1.008 147 E CA 0.644 57.014 56.400 -0.049 0.000 0.852 147 E CB -0.215 29.520 29.700 0.059 0.000 0.783 147 E HN 0.661 nan 8.360 nan 0.000 0.505 148 G N 0.072 108.845 108.800 -0.044 0.000 2.777 148 G HA2 0.131 4.091 3.960 0.000 0.000 0.211 148 G HA3 0.131 4.091 3.960 0.000 0.000 0.211 148 G C 1.112 175.982 174.900 -0.050 0.000 1.149 148 G CA 0.255 45.330 45.100 -0.043 0.000 0.785 148 G HN 0.366 nan 8.290 nan 0.000 0.536 149 G N 0.124 108.888 108.800 -0.060 0.000 2.141 149 G HA2 -0.244 3.717 3.960 0.000 0.000 0.231 149 G HA3 -0.244 3.717 3.960 0.000 0.000 0.231 149 G C 0.837 175.702 174.900 -0.059 0.000 0.984 149 G CA 0.617 45.682 45.100 -0.058 0.000 0.660 149 G HN 0.515 nan 8.290 nan 0.000 0.525 150 E N -1.179 118.986 120.200 -0.058 0.000 2.158 150 E HA 0.154 4.504 4.350 0.000 0.000 0.191 150 E C 0.595 177.147 176.600 -0.079 0.000 0.982 150 E CA 0.472 56.837 56.400 -0.059 0.000 0.823 150 E CB 0.246 29.917 29.700 -0.048 0.000 0.766 150 E HN 0.336 nan 8.360 nan 0.000 0.468 151 L N 0.607 121.773 121.223 -0.096 0.000 2.346 151 L HA 0.166 4.506 4.340 0.000 0.000 0.274 151 L C 0.204 176.992 176.870 -0.137 0.000 1.007 151 L CA 0.117 54.880 54.840 -0.127 0.000 0.818 151 L CB 1.749 43.723 42.059 -0.141 0.000 1.284 151 L HN -0.161 nan 8.230 nan 0.000 0.424 152 D N 0.561 120.862 120.400 -0.165 0.000 2.183 152 D HA 0.091 4.731 4.640 0.000 0.000 0.205 152 D C -0.071 176.134 176.300 -0.159 0.000 0.962 152 D CA 1.030 54.928 54.000 -0.170 0.000 0.849 152 D CB 0.613 41.281 40.800 -0.219 0.000 0.978 152 D HN 0.138 nan 8.370 nan 0.000 0.488 153 V N -0.522 119.280 119.914 -0.186 0.000 3.048 153 V HA 0.694 4.815 4.120 0.000 0.000 0.303 153 V C -1.578 174.423 176.094 -0.155 0.000 1.214 153 V CA -1.003 61.219 62.300 -0.130 0.000 0.984 153 V CB 2.167 33.870 31.823 -0.201 0.000 1.054 153 V HN 0.068 nan 8.190 nan 0.000 0.430 154 A N 4.312 127.057 122.820 -0.126 0.000 2.393 154 A HA 0.919 5.239 4.320 0.000 0.000 0.306 154 A C -1.420 176.109 177.584 -0.090 0.000 1.050 154 A CA -0.465 51.483 52.037 -0.148 0.000 0.724 154 A CB 1.363 20.226 19.000 -0.228 0.000 1.248 154 A HN 0.645 nan 8.150 nan 0.000 0.424 155 I N 2.611 123.117 120.570 -0.107 0.000 2.297 155 I HA 0.456 4.626 4.170 0.000 0.000 0.291 155 I C 0.137 176.053 176.117 -0.336 0.000 1.033 155 I CA -0.031 61.200 61.300 -0.116 0.000 1.253 155 I CB 1.303 39.286 38.000 -0.029 0.000 1.396 155 I HN 0.533 nan 8.210 nan 0.000 0.476 156 V N 3.103 122.815 119.914 -0.337 0.000 3.130 156 V HA 0.575 4.695 4.120 0.000 0.000 0.310 156 V C -0.700 175.246 176.094 -0.248 0.000 1.158 156 V CA -1.137 60.821 62.300 -0.570 0.000 1.029 156 V CB 1.406 32.992 31.823 -0.395 0.000 1.057 156 V HN 0.407 nan 8.190 nan 0.000 0.436 157 Y N 0.382 120.752 120.300 0.117 0.000 2.480 157 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 157 Y C 1.010 176.977 175.900 0.112 0.000 1.220 157 Y CA 0.390 58.572 58.100 0.137 0.000 1.430 157 Y CB 0.241 38.804 38.460 0.171 0.000 1.311 157 Y HN 0.805 nan 8.280 nan 0.000 0.575 158 D N 3.933 124.467 120.400 0.224 0.000 2.688 158 D HA 0.237 4.877 4.640 0.000 0.000 0.228 158 D C -1.293 175.076 176.300 0.114 0.000 1.116 158 D CA 0.303 54.382 54.000 0.132 0.000 1.023 158 D CB -0.859 39.991 40.800 0.084 0.000 1.100 158 D HN 0.422 nan 8.370 nan 0.000 0.487 159 L N 1.478 122.782 121.223 0.135 0.000 2.464 159 L HA 0.245 4.585 4.340 0.000 0.000 0.266 159 L C -0.011 176.890 176.870 0.052 0.000 0.965 159 L CA -0.909 53.982 54.840 0.084 0.000 0.833 159 L CB 2.212 44.319 42.059 0.080 0.000 1.296 159 L HN -0.085 nan 8.230 nan 0.000 0.405 160 D N 1.646 122.046 120.400 0.000 0.000 2.837 160 D HA -0.196 4.444 4.640 0.000 0.000 0.230 160 D C -0.356 175.869 176.300 -0.125 0.000 1.152 160 D CA 0.985 54.956 54.000 -0.047 0.000 0.736 160 D CB -0.709 40.072 40.800 -0.031 0.000 1.084 160 D HN 0.270 nan 8.370 nan 0.000 0.429 161 L N 0.591 121.727 121.223 -0.146 0.000 2.326 161 L HA 0.178 4.518 4.340 0.000 0.000 0.278 161 L C 0.875 177.513 176.870 -0.387 0.000 1.092 161 L CA -0.085 54.574 54.840 -0.302 0.000 0.810 161 L CB 1.323 43.295 42.059 -0.144 0.000 1.153 161 L HN 0.034 nan 8.230 nan 0.000 0.439 162 S N 5.219 120.495 115.700 -0.706 0.000 2.544 162 S HA 0.084 4.554 4.470 0.000 0.000 0.290 162 S C -1.480 172.932 174.600 -0.314 0.000 1.276 162 S CA -0.892 56.988 58.200 -0.533 0.000 1.075 162 S CB 0.640 63.422 63.200 -0.696 0.000 0.849 162 S HN 0.474 nan 8.310 nan 0.000 0.494 163 P HA -0.090 nan 4.420 nan 0.000 0.224 163 P C 0.644 177.894 177.300 -0.084 0.000 1.142 163 P CA 1.089 64.128 63.100 -0.101 0.000 0.778 163 P CB 0.100 31.756 31.700 -0.073 0.000 0.764 164 E N -2.786 117.366 120.200 -0.080 0.000 2.474 164 E HA -0.040 4.310 4.350 0.000 0.000 0.194 164 E C -0.113 176.422 176.600 -0.109 0.000 1.041 164 E CA -0.097 56.239 56.400 -0.108 0.000 0.874 164 E CB 0.092 29.741 29.700 -0.085 0.000 0.914 164 E HN 0.266 nan 8.360 nan 0.000 0.498 165 W N 2.239 123.367 121.300 -0.287 0.000 2.315 165 W HA 0.207 4.868 4.660 0.000 0.000 0.316 165 W C 0.569 176.842 176.519 -0.409 0.000 1.211 165 W CA -0.969 56.184 57.345 -0.319 0.000 1.201 165 W CB 0.451 29.801 29.460 -0.184 0.000 1.184 165 W HN -0.109 nan 8.180 nan 0.000 0.544 166 Q N 1.823 121.329 119.800 -0.490 0.000 2.259 166 Q HA 0.500 4.840 4.340 0.000 0.000 0.246 166 Q C 0.224 175.686 176.000 -0.897 0.000 0.920 166 Q CA -0.145 55.204 55.803 -0.757 0.000 0.895 166 Q CB 1.499 29.492 28.738 -1.242 0.000 1.220 166 Q HN 0.513 nan 8.270 nan 0.000 0.439 167 T N -2.479 111.725 114.554 -0.584 0.000 2.903 167 T HA 0.699 5.049 4.350 0.000 0.000 0.299 167 T C -0.686 173.911 174.700 -0.172 0.000 1.093 167 T CA -0.740 61.158 62.100 -0.336 0.000 1.002 167 T CB 1.484 70.280 68.868 -0.119 0.000 1.127 167 T HN 0.285 nan 8.240 nan 0.000 0.488 168 V N 2.456 122.364 119.914 -0.009 0.000 2.668 168 V HA 0.535 4.655 4.120 0.000 0.000 0.304 168 V C -2.535 173.595 176.094 0.060 0.000 1.071 168 V CA -2.087 60.257 62.300 0.073 0.000 0.894 168 V CB 1.947 33.880 31.823 0.184 0.000 1.008 168 V HN 0.877 nan 8.190 nan 0.000 0.425 169 P HA 0.186 nan 4.420 nan 0.000 0.266 169 P C -0.849 176.468 177.300 0.027 0.000 1.195 169 P CA 0.003 63.122 63.100 0.031 0.000 0.768 169 P CB 1.148 32.864 31.700 0.026 0.000 0.838 173 R N 2.883 123.421 120.500 0.064 0.000 2.522 173 R HA 0.322 4.663 4.340 0.000 0.000 0.283 173 R C -0.771 175.565 176.300 0.060 0.000 1.074 173 R CA -0.646 55.494 56.100 0.066 0.000 0.925 173 R CB 2.067 32.420 30.300 0.088 0.000 1.205 173 R HN 0.838 nan 8.270 nan 0.000 0.436 174 E N 4.089 124.324 120.200 0.058 0.000 2.392 174 E HA 0.110 4.461 4.350 0.000 0.000 0.264 174 E C -1.758 174.887 176.600 0.074 0.000 1.024 174 E CA -1.348 55.090 56.400 0.064 0.000 0.903 174 E CB 0.648 30.382 29.700 0.058 0.000 0.963 174 E HN 0.242 nan 8.360 nan 0.000 0.432 178 V N 5.682 125.649 119.914 0.088 0.000 2.656 178 V HA 0.928 5.048 4.120 0.000 0.000 0.307 178 V C -1.858 174.259 176.094 0.038 0.000 1.051 178 V CA -0.355 61.970 62.300 0.042 0.000 0.893 178 V CB 1.746 33.583 31.823 0.024 0.000 0.999 178 V HN 0.693 nan 8.190 nan 0.000 0.426 179 L N 4.869 126.090 121.223 -0.003 0.000 2.371 179 L HA 0.871 5.211 4.340 0.000 0.000 0.262 179 L C 0.810 177.701 176.870 0.034 0.000 1.006 179 L CA 0.243 55.059 54.840 -0.039 0.000 0.818 179 L CB 1.785 43.759 42.059 -0.142 0.000 1.354 179 L HN 0.922 nan 8.230 nan 0.000 0.415 180 G N 0.222 109.076 108.800 0.089 0.000 2.569 180 G HA2 0.414 4.374 3.960 0.000 0.000 0.249 180 G HA3 0.414 4.374 3.960 0.000 0.000 0.249 180 G C 0.877 175.832 174.900 0.091 0.000 1.216 180 G CA 0.190 45.346 45.100 0.093 0.000 0.845 180 G HN 0.906 nan 8.290 nan 0.000 0.568 181 A N 0.523 123.381 122.820 0.063 0.000 2.032 181 A HA -0.065 4.255 4.320 0.000 0.000 0.221 181 A C 1.825 179.441 177.584 0.054 0.000 1.165 181 A CA 1.870 53.938 52.037 0.051 0.000 0.645 181 A CB -0.158 18.865 19.000 0.037 0.000 0.807 181 A HN 0.698 nan 8.150 nan 0.000 0.453 182 E N -1.729 118.506 120.200 0.059 0.000 2.501 182 E HA 0.113 4.463 4.350 0.000 0.000 0.200 182 E C -0.133 176.489 176.600 0.037 0.000 1.016 182 E CA -0.383 56.040 56.400 0.039 0.000 0.921 182 E CB 0.078 29.791 29.700 0.023 0.000 1.034 182 E HN 0.777 nan 8.360 nan 0.000 0.468 183 H N 0.913 119.979 119.070 -0.008 0.000 3.001 183 H HA -0.021 4.535 4.556 0.000 0.000 0.334 183 H C -1.609 173.682 175.328 -0.060 0.000 1.034 183 H CA -0.963 55.065 56.048 -0.034 0.000 1.420 183 H CB 0.998 30.733 29.762 -0.045 0.000 1.405 183 H HN -0.107 nan 8.280 nan 0.000 0.593 184 P HA -0.179 nan 4.420 nan 0.000 0.217 184 P C 0.957 178.239 177.300 -0.031 0.000 1.148 184 P CA 1.334 64.318 63.100 -0.195 0.000 0.828 184 P CB 0.222 31.782 31.700 -0.234 0.000 0.783 185 L N -2.088 119.231 121.223 0.159 0.000 2.592 185 L HA 0.183 4.524 4.340 0.000 0.000 0.227 185 L C 2.065 178.972 176.870 0.060 0.000 1.127 185 L CA 0.140 55.042 54.840 0.104 0.000 0.884 185 L CB -0.489 41.584 42.059 0.023 0.000 1.065 185 L HN -0.074 nan 8.230 nan 0.000 0.457 186 A N 0.042 122.918 122.820 0.094 0.000 2.119 186 A HA 0.011 4.331 4.320 0.000 0.000 0.217 186 A C 2.168 179.765 177.584 0.021 0.000 1.153 186 A CA 1.379 53.441 52.037 0.041 0.000 0.692 186 A CB -0.476 18.564 19.000 0.066 0.000 0.799 186 A HN 0.406 nan 8.150 nan 0.000 0.458 187 G N -0.983 107.829 108.800 0.019 0.000 2.796 187 G HA2 0.342 4.302 3.960 0.000 0.000 0.210 187 G HA3 0.342 4.302 3.960 0.000 0.000 0.210 187 G C 0.377 175.279 174.900 0.004 0.000 1.146 187 G CA 0.491 45.597 45.100 0.010 0.000 0.779 187 G HN 0.244 nan 8.290 nan 0.000 0.535 188 V N 2.993 122.907 119.914 -0.001 0.000 2.546 188 V HA 0.204 4.324 4.120 0.000 0.000 0.284 188 V C 0.180 176.269 176.094 -0.007 0.000 1.050 188 V CA -1.403 60.893 62.300 -0.005 0.000 0.981 188 V CB 1.319 33.136 31.823 -0.010 0.000 0.990 188 V HN 0.465 nan 8.190 nan 0.000 0.474 189 D N 3.017 123.413 120.400 -0.005 0.000 2.368 189 D HA 0.402 5.042 4.640 0.000 0.000 0.240 189 D C 0.415 176.710 176.300 -0.007 0.000 1.169 189 D CA 0.669 54.667 54.000 -0.004 0.000 0.906 189 D CB 1.392 42.191 40.800 -0.002 0.000 1.187 189 D HN 1.123 nan 8.370 nan 0.000 0.435 190 G N 0.973 109.770 108.800 -0.005 0.000 2.782 190 G HA2 -0.146 3.814 3.960 0.000 0.000 0.228 190 G HA3 -0.146 3.814 3.960 0.000 0.000 0.228 190 G C -2.725 172.168 174.900 -0.011 0.000 1.372 190 G CA -0.422 44.674 45.100 -0.006 0.000 0.862 190 G HN 0.698 nan 8.290 nan 0.000 0.547 191 P HA 0.471 nan 4.420 nan 0.000 0.274 191 P C 0.358 177.639 177.300 -0.031 0.000 1.237 191 P CA 0.185 63.275 63.100 -0.016 0.000 0.793 191 P CB 1.126 32.821 31.700 -0.008 0.000 0.977 192 V N -0.286 119.600 119.914 -0.048 0.000 2.439 192 V HA 0.455 4.575 4.120 0.000 0.000 0.282 192 V C 0.354 176.407 176.094 -0.069 0.000 1.039 192 V CA -0.974 61.281 62.300 -0.075 0.000 0.913 192 V CB 0.553 32.298 31.823 -0.130 0.000 0.983 192 V HN 0.328 nan 8.190 nan 0.000 0.460 193 R N 3.311 123.772 120.500 -0.064 0.000 2.421 193 R HA 0.178 4.518 4.340 0.000 0.000 0.305 193 R C 0.794 177.043 176.300 -0.086 0.000 1.039 193 R CA -0.488 55.581 56.100 -0.052 0.000 1.003 193 R CB 0.664 30.937 30.300 -0.045 0.000 0.959 193 R HN 0.761 nan 8.270 nan 0.000 0.427 194 L N 4.030 125.229 121.223 -0.040 0.000 2.275 194 L HA -0.112 4.228 4.340 0.000 0.000 0.215 194 L C 2.072 178.874 176.870 -0.113 0.000 1.119 194 L CA 1.684 56.495 54.840 -0.049 0.000 0.790 194 L CB -0.534 41.599 42.059 0.124 0.000 0.919 194 L HN 0.849 nan 8.230 nan 0.000 0.443 195 A N -1.057 121.727 122.820 -0.061 0.000 1.978 195 A HA -0.215 4.105 4.320 0.000 0.000 0.220 195 A C 1.868 179.257 177.584 -0.326 0.000 1.170 195 A CA 1.796 53.712 52.037 -0.201 0.000 0.636 195 A CB -0.589 18.385 19.000 -0.044 0.000 0.810 195 A HN 0.449 nan 8.150 nan 0.000 0.448 196 D N -0.477 119.789 120.400 -0.224 0.000 2.350 196 D HA -0.007 4.633 4.640 0.000 0.000 0.216 196 D C 1.355 177.564 176.300 -0.153 0.000 0.968 196 D CA 0.698 54.600 54.000 -0.163 0.000 0.894 196 D CB -0.051 40.688 40.800 -0.102 0.000 0.909 196 D HN 0.490 nan 8.370 nan 0.000 0.520 197 L N -0.197 120.803 121.223 -0.372 0.000 2.640 197 L HA 0.249 4.590 4.340 0.000 0.000 0.230 197 L C 2.222 178.906 176.870 -0.310 0.000 1.123 197 L CA -0.055 54.554 54.840 -0.384 0.000 0.900 197 L CB 0.061 41.379 42.059 -1.236 0.000 1.146 197 L HN -0.115 nan 8.230 nan 0.000 0.484 198 A N 0.681 123.081 122.820 -0.700 0.000 1.971 198 A HA -0.245 4.075 4.320 0.000 0.000 0.222 198 A C 1.990 179.465 177.584 -0.182 0.000 1.182 198 A CA 1.982 53.549 52.037 -0.783 0.000 0.649 198 A CB -0.243 18.289 19.000 -0.780 0.000 0.818 198 A HN 0.537 nan 8.150 nan 0.000 0.458 199 E N -1.340 118.755 120.200 -0.175 0.000 2.526 199 E HA 0.085 4.435 4.350 0.000 0.000 0.208 199 E C -0.519 175.986 176.600 -0.159 0.000 0.997 199 E CA -0.315 55.995 56.400 -0.150 0.000 0.961 199 E CB 0.186 29.757 29.700 -0.215 0.000 1.030 199 E HN 0.703 nan 8.360 nan 0.000 0.483 200 H N 1.884 121.049 119.070 0.158 0.000 2.548 200 H HA 0.193 4.749 4.556 0.000 0.000 0.331 200 H C -1.967 173.618 175.328 0.430 0.000 1.093 200 H CA -2.046 54.179 56.048 0.296 0.000 1.367 200 H CB 0.658 30.660 29.762 0.400 0.000 1.455 200 H HN 0.026 nan 8.280 nan 0.000 0.519 204 L N 5.545 126.662 121.223 -0.176 0.000 2.278 204 L HA 0.578 4.918 4.340 0.000 0.000 0.287 204 L C -0.237 176.546 176.870 -0.146 0.000 1.072 204 L CA -0.175 54.559 54.840 -0.176 0.000 0.819 204 L CB 1.123 43.101 42.059 -0.136 0.000 1.176 204 L HN 0.664 nan 8.230 nan 0.000 0.435 205 L N 5.548 126.678 121.223 -0.156 0.000 2.485 205 L HA 0.211 4.552 4.340 0.000 0.000 0.279 205 L C -0.373 176.446 176.870 -0.086 0.000 1.124 205 L CA 0.440 55.202 54.840 -0.130 0.000 0.888 205 L CB -0.135 41.836 42.059 -0.147 0.000 1.217 205 L HN 0.649 nan 8.230 nan 0.000 0.464 206 D N 4.950 125.305 120.400 -0.074 0.000 2.505 206 D HA 0.506 5.146 4.640 0.000 0.000 0.242 206 D C -0.741 175.532 176.300 -0.045 0.000 1.136 206 D CA -0.098 53.867 54.000 -0.058 0.000 0.954 206 D CB 0.590 41.356 40.800 -0.056 0.000 1.002 206 D HN 0.564 nan 8.370 nan 0.000 0.512 207 A N 4.043 126.840 122.820 -0.039 0.000 2.943 207 A HA 0.495 4.815 4.320 0.000 0.000 0.327 207 A C -2.627 174.912 177.584 -0.075 0.000 1.141 207 A CA -1.328 50.688 52.037 -0.036 0.000 0.773 207 A CB 0.681 19.694 19.000 0.022 0.000 1.143 207 A HN 0.287 nan 8.150 nan 0.000 0.463 208 P HA 0.051 nan 4.420 nan 0.000 0.265 208 P C -1.883 175.269 177.300 -0.246 0.000 1.187 208 P CA -0.560 62.466 63.100 -0.124 0.000 0.766 208 P CB 0.538 32.177 31.700 -0.103 0.000 0.820 209 P HA -0.047 nan 4.420 nan 0.000 0.253 209 P C 0.953 178.216 177.300 -0.060 0.000 1.260 209 P CA 0.513 63.569 63.100 -0.073 0.000 0.800 209 P CB -0.089 31.612 31.700 0.002 0.000 1.162 210 S N -0.925 114.722 115.700 -0.087 0.000 2.402 210 S HA -0.117 4.353 4.470 0.000 0.000 0.229 210 S C 1.738 176.333 174.600 -0.009 0.000 1.021 210 S CA 1.554 59.706 58.200 -0.079 0.000 0.974 210 S CB -1.645 61.509 63.200 -0.076 0.000 0.800 210 S HN 0.111 nan 8.310 nan 0.000 0.484 211 T N 4.194 118.729 114.554 -0.032 0.000 2.614 211 T HA -0.146 4.205 4.350 0.000 0.000 0.263 211 T C 1.852 176.532 174.700 -0.033 0.000 1.055 211 T CA 1.700 63.777 62.100 -0.038 0.000 1.162 211 T CB -0.888 67.951 68.868 -0.048 0.000 0.863 211 T HN 0.830 nan 8.240 nan 0.000 0.414 212 N N 1.025 119.709 118.700 -0.027 0.000 2.381 212 N HA -0.201 4.539 4.740 0.000 0.000 0.182 212 N C 1.908 177.398 175.510 -0.032 0.000 1.025 212 N CA 0.911 53.941 53.050 -0.034 0.000 0.888 212 N CB -0.536 37.929 38.487 -0.037 0.000 0.965 212 N HN 0.527 nan 8.380 nan 0.000 0.438 213 H N 1.767 120.793 119.070 -0.073 0.000 2.363 213 H HA 0.136 4.692 4.556 0.000 0.000 0.301 213 H C 1.093 176.383 175.328 -0.064 0.000 1.074 213 H CA 0.987 56.992 56.048 -0.071 0.000 1.354 213 H CB -0.089 29.618 29.762 -0.092 0.000 1.397 213 H HN 0.235 nan 8.280 nan 0.000 0.516 217 V N 1.302 121.040 119.914 -0.292 0.000 2.358 217 V HA -0.234 3.886 4.120 0.000 0.000 0.246 217 V C 2.481 178.454 176.094 -0.202 0.000 1.047 217 V CA 1.996 64.153 62.300 -0.239 0.000 1.035 217 V CB -0.497 31.164 31.823 -0.270 0.000 0.658 217 V HN 0.350 nan 8.190 nan 0.000 0.452 218 C N -0.344 118.785 119.300 -0.286 0.000 2.429 218 C HA -0.124 4.337 4.460 0.000 0.000 0.277 218 C C 2.921 177.553 174.990 -0.596 0.000 1.262 218 C CA 1.090 59.734 59.018 -0.624 0.000 1.733 218 C CB -1.043 26.183 27.740 -0.856 0.000 2.010 218 C HN 0.522 nan 8.230 nan 0.000 0.483 219 R N 1.579 121.867 120.500 -0.353 0.000 2.096 219 R HA -0.102 4.239 4.340 0.000 0.000 0.235 219 R C 1.948 178.168 176.300 -0.133 0.000 1.127 219 R CA 1.600 57.568 56.100 -0.220 0.000 0.968 219 R CB -0.790 29.418 30.300 -0.154 0.000 0.861 219 R HN 0.660 nan 8.270 nan 0.000 0.440 220 E N -1.058 119.071 120.200 -0.119 0.000 2.268 220 E HA -0.066 4.284 4.350 0.000 0.000 0.195 220 E C 1.078 177.666 176.600 -0.020 0.000 0.995 220 E CA 0.913 57.276 56.400 -0.061 0.000 0.836 220 E CB -0.004 29.660 29.700 -0.061 0.000 0.763 220 E HN 0.428 nan 8.360 nan 0.000 0.491 221 A N -0.367 122.445 122.820 -0.014 0.000 2.218 221 A HA 0.289 4.610 4.320 0.000 0.000 0.209 221 A C 1.563 179.266 177.584 0.197 0.000 1.168 221 A CA 0.778 52.881 52.037 0.110 0.000 0.804 221 A CB 0.027 19.170 19.000 0.238 0.000 0.834 221 A HN 0.382 nan 8.150 nan 0.000 0.482 222 G N -1.548 107.309 108.800 0.094 0.000 2.144 222 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 222 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 222 G C -0.063 174.965 174.900 0.214 0.000 0.988 222 G CA 0.171 45.346 45.100 0.125 0.000 0.659 222 G HN 1.392 nan 8.290 nan 0.000 0.522 223 F N -1.455 118.505 119.950 0.017 0.000 2.664 223 F HA 0.914 5.442 4.527 0.000 0.000 0.317 223 F C -0.246 175.576 175.800 0.037 0.000 1.108 223 F CA -1.963 56.055 58.000 0.029 0.000 0.957 223 F CB 1.136 40.163 39.000 0.044 0.000 1.365 223 F HN 0.667 nan 8.300 nan 0.000 0.475 224 A N 2.572 125.468 122.820 0.127 0.000 2.271 224 A HA 0.759 5.079 4.320 0.000 0.000 0.317 224 A C -2.664 175.079 177.584 0.264 0.000 1.245 224 A CA -1.699 50.367 52.037 0.049 0.000 0.857 224 A CB -0.096 18.927 19.000 0.037 0.000 1.175 224 A HN 0.603 nan 8.150 nan 0.000 0.512 225 P HA 0.218 nan 4.420 nan 0.000 0.272 225 P C -0.810 176.610 177.300 0.199 0.000 1.223 225 P CA -0.265 63.083 63.100 0.412 0.000 0.784 225 P CB 0.584 32.468 31.700 0.305 0.000 0.923 226 R N 1.172 121.784 120.500 0.187 0.000 2.291 226 R HA 0.290 4.631 4.340 0.000 0.000 0.333 226 R C -0.344 175.965 176.300 0.014 0.000 1.082 226 R CA -0.620 55.527 56.100 0.079 0.000 0.948 226 R CB -0.065 30.278 30.300 0.072 0.000 1.009 226 R HN 0.248 nan 8.270 nan 0.000 0.460 227 V N 3.557 123.452 119.914 -0.032 0.000 2.387 227 V HA 0.073 4.194 4.120 0.000 0.000 0.260 227 V C 1.167 177.191 176.094 -0.116 0.000 1.054 227 V CA 0.277 62.527 62.300 -0.084 0.000 0.967 227 V CB 0.767 32.543 31.823 -0.078 0.000 1.036 227 V HN 0.954 nan 8.190 nan 0.000 0.481 228 A N 4.713 127.445 122.820 -0.146 0.000 1.935 228 A HA 0.220 4.541 4.320 0.000 0.000 0.214 228 A C 0.464 177.662 177.584 -0.644 0.000 1.178 228 A CA 0.992 52.820 52.037 -0.347 0.000 0.640 228 A CB 0.125 18.969 19.000 -0.259 0.000 0.825 228 A HN 0.659 nan 8.150 nan 0.000 0.447 229 Y N -1.828 118.489 120.300 0.029 0.000 2.534 229 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 229 Y C -0.027 175.857 175.900 -0.026 0.000 1.031 229 Y CA -0.913 57.228 58.100 0.068 0.000 1.022 229 Y CB 1.617 40.235 38.460 0.262 0.000 1.292 229 Y HN 0.045 nan 8.280 nan 0.000 0.459 230 R N 0.730 121.291 120.500 0.102 0.000 2.621 230 R HA 0.758 5.098 4.340 0.000 0.000 0.292 230 R C -1.158 175.104 176.300 -0.063 0.000 0.969 230 R CA -0.718 55.374 56.100 -0.013 0.000 0.887 230 R CB 2.352 32.641 30.300 -0.019 0.000 1.180 230 R HN 0.736 nan 8.270 nan 0.000 0.450 231 T N 0.035 114.518 114.554 -0.118 0.000 2.894 231 T HA 0.489 4.839 4.350 0.000 0.000 0.309 231 T C -0.239 174.400 174.700 -0.102 0.000 1.208 231 T CA -0.212 61.800 62.100 -0.146 0.000 1.016 231 T CB 1.793 70.492 68.868 -0.282 0.000 1.192 231 T HN 0.598 nan 8.240 nan 0.000 0.491 232 A N 3.030 125.809 122.820 -0.070 0.000 2.308 232 A HA 0.342 4.663 4.320 0.000 0.000 0.217 232 A C 0.759 178.340 177.584 -0.007 0.000 1.216 232 A CA 0.018 52.035 52.037 -0.033 0.000 0.864 232 A CB -0.379 18.610 19.000 -0.018 0.000 0.902 232 A HN 0.626 nan 8.150 nan 0.000 0.499 233 N N -0.570 118.105 118.700 -0.042 0.000 2.457 233 N HA 0.344 5.085 4.740 0.000 0.000 0.250 233 N C 0.225 175.726 175.510 -0.015 0.000 0.982 233 N CA -0.701 52.341 53.050 -0.013 0.000 0.941 233 N CB 0.114 38.567 38.487 -0.057 0.000 1.120 233 N HN 0.164 nan 8.380 nan 0.000 0.505 234 F N 2.786 122.693 119.950 -0.072 0.000 2.063 234 F HA -0.236 4.291 4.527 0.000 0.000 0.298 234 F C 2.081 177.805 175.800 -0.127 0.000 1.109 234 F CA 1.834 59.793 58.000 -0.068 0.000 1.212 234 F CB 0.225 39.215 39.000 -0.017 0.000 0.973 234 F HN 0.605 nan 8.300 nan 0.000 0.480 235 E N -0.545 119.669 120.200 0.024 0.000 2.150 235 E HA -0.120 4.230 4.350 0.000 0.000 0.193 235 E C 2.016 178.467 176.600 -0.249 0.000 0.985 235 E CA 1.763 58.041 56.400 -0.204 0.000 0.814 235 E CB -0.459 28.902 29.700 -0.564 0.000 0.752 235 E HN 0.365 nan 8.360 nan 0.000 0.466 236 T N 0.100 114.513 114.554 -0.235 0.000 2.777 236 T HA -0.107 4.243 4.350 0.000 0.000 0.266 236 T C 1.841 176.297 174.700 -0.406 0.000 1.040 236 T CA 1.384 63.284 62.100 -0.333 0.000 1.141 236 T CB -0.508 68.112 68.868 -0.413 0.000 0.868 236 T HN 0.331 nan 8.240 nan 0.000 0.444 237 A N 2.077 124.686 122.820 -0.352 0.000 1.883 237 A HA -0.189 4.131 4.320 0.000 0.000 0.217 237 A C 2.397 179.872 177.584 -0.182 0.000 1.186 237 A CA 1.670 53.530 52.037 -0.295 0.000 0.624 237 A CB -0.581 18.221 19.000 -0.331 0.000 0.822 237 A HN 0.415 nan 8.150 nan 0.000 0.444 238 R N -0.728 119.647 120.500 -0.209 0.000 2.083 238 R HA -0.110 4.230 4.340 0.000 0.000 0.237 238 R C 2.532 178.820 176.300 -0.020 0.000 1.137 238 R CA 1.306 57.337 56.100 -0.114 0.000 0.951 238 R CB -0.515 29.723 30.300 -0.104 0.000 0.851 238 R HN 0.534 nan 8.270 nan 0.000 0.434 239 A N 0.808 123.622 122.820 -0.011 0.000 1.877 239 A HA -0.161 4.160 4.320 0.000 0.000 0.216 239 A C 1.903 179.598 177.584 0.184 0.000 1.186 239 A CA 1.181 53.267 52.037 0.082 0.000 0.620 239 A CB -0.596 18.460 19.000 0.093 0.000 0.822 239 A HN 0.175 nan 8.150 nan 0.000 0.443 240 F N -0.013 119.873 119.950 -0.106 0.000 2.126 240 F HA -0.148 4.379 4.527 0.000 0.000 0.299 240 F C 2.548 178.303 175.800 -0.075 0.000 1.096 240 F CA 1.077 59.000 58.000 -0.130 0.000 1.255 240 F CB -0.888 38.006 39.000 -0.177 0.000 0.997 240 F HN 0.032 nan 8.300 nan 0.000 0.479 241 V N -0.344 119.656 119.914 0.142 0.000 2.270 241 V HA -0.225 3.895 4.120 0.000 0.000 0.245 241 V C 2.721 178.857 176.094 0.070 0.000 1.043 241 V CA 2.016 64.368 62.300 0.088 0.000 1.014 241 V CB -1.488 30.367 31.823 0.052 0.000 0.645 241 V HN 0.434 nan 8.190 nan 0.000 0.447 242 G N -0.221 108.613 108.800 0.056 0.000 2.442 242 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 242 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 242 G C 1.651 176.574 174.900 0.038 0.000 1.141 242 G CA 1.009 46.138 45.100 0.049 0.000 0.763 242 G HN 0.398 nan 8.290 nan 0.000 0.554 243 R N 0.422 120.935 120.500 0.021 0.000 2.235 243 R HA 0.146 4.486 4.340 0.000 0.000 0.213 243 R C 1.753 178.044 176.300 -0.014 0.000 1.059 243 R CA 0.959 57.048 56.100 -0.017 0.000 0.997 243 R CB -0.484 29.768 30.300 -0.081 0.000 0.884 243 R HN 0.570 nan 8.270 nan 0.000 0.462 244 G N -0.721 108.092 108.800 0.022 0.000 2.134 244 G HA2 -0.203 3.758 3.960 0.000 0.000 0.209 244 G HA3 -0.203 3.758 3.960 0.000 0.000 0.209 244 G C 0.441 175.374 174.900 0.056 0.000 0.993 244 G CA 0.271 45.404 45.100 0.054 0.000 0.669 244 G HN 0.320 nan 8.290 nan 0.000 0.519 245 L N -0.114 121.120 121.223 0.018 0.000 2.558 245 L HA 0.506 4.846 4.340 0.000 0.000 0.225 245 L C 1.590 178.574 176.870 0.190 0.000 1.128 245 L CA 1.036 55.901 54.840 0.042 0.000 0.868 245 L CB 0.020 41.931 42.059 -0.246 0.000 1.006 245 L HN 0.787 nan 8.230 nan 0.000 0.454 246 G N -1.416 107.497 108.800 0.189 0.000 2.333 246 G HA2 0.073 4.034 3.960 0.000 0.000 0.288 246 G HA3 0.073 4.034 3.960 0.000 0.000 0.288 246 G C -2.165 172.867 174.900 0.221 0.000 1.286 246 G CA -0.478 44.755 45.100 0.222 0.000 0.865 246 G HN 0.025 nan 8.290 nan 0.000 0.506 247 W N -0.550 120.801 121.300 0.085 0.000 2.671 247 W HA 0.855 5.515 4.660 0.001 0.000 0.360 247 W C -0.740 175.780 176.519 0.001 0.000 1.128 247 W CA -0.514 56.811 57.345 -0.034 0.000 1.184 247 W CB 1.129 30.493 29.460 -0.160 0.000 1.415 247 W HN 0.924 nan 8.180 nan 0.000 0.604 248 T N 1.137 115.792 114.554 0.167 0.000 2.816 248 T HA 0.464 4.814 4.350 0.000 0.000 0.299 248 T C -1.802 173.026 174.700 0.214 0.000 1.230 248 T CA -0.742 61.329 62.100 -0.048 0.000 1.007 248 T CB 1.799 70.579 68.868 -0.145 0.000 1.289 248 T HN 0.436 nan 8.240 nan 0.000 0.508 249 L N 3.999 125.282 121.223 0.101 0.000 2.305 249 L HA 0.661 5.001 4.340 0.000 0.000 0.284 249 L C -1.349 175.543 176.870 0.038 0.000 1.013 249 L CA -0.611 54.322 54.840 0.155 0.000 0.819 249 L CB 0.917 43.094 42.059 0.196 0.000 1.227 249 L HN 0.642 nan 8.230 nan 0.000 0.417 250 L N 4.565 125.815 121.223 0.045 0.000 2.388 250 L HA 0.344 4.684 4.340 0.000 0.000 0.264 250 L C 0.238 177.173 176.870 0.108 0.000 0.998 250 L CA -0.795 54.059 54.840 0.023 0.000 0.817 250 L CB 2.341 44.345 42.059 -0.091 0.000 1.338 250 L HN 0.398 nan 8.230 nan 0.000 0.414 251 L N 0.468 121.773 121.223 0.136 0.000 2.375 251 L HA 0.200 4.540 4.340 0.000 0.000 0.215 251 L C 0.542 177.535 176.870 0.206 0.000 1.108 251 L CA 1.169 56.060 54.840 0.086 0.000 0.830 251 L CB -0.509 41.471 42.059 -0.132 0.000 0.959 251 L HN 0.577 nan 8.230 nan 0.000 0.457 252 Q N -0.555 119.447 119.800 0.336 0.000 2.433 252 Q HA 0.418 4.758 4.340 0.000 0.000 0.279 252 Q C -0.701 175.487 176.000 0.313 0.000 1.105 252 Q CA -0.534 55.428 55.803 0.264 0.000 0.815 252 Q CB 2.878 31.688 28.738 0.120 0.000 1.403 252 Q HN -0.007 nan 8.270 nan 0.000 0.435 253 R N 1.734 122.347 120.500 0.188 0.000 2.468 253 R HA 0.434 4.775 4.340 0.000 0.000 0.302 253 R C -2.470 173.909 176.300 0.131 0.000 1.041 253 R CA -1.477 54.727 56.100 0.175 0.000 0.899 253 R CB 1.061 31.431 30.300 0.118 0.000 1.167 253 R HN 0.336 nan 8.270 nan 0.000 0.483 254 P HA 0.067 nan 4.420 nan 0.000 0.267 254 P C 0.258 177.610 177.300 0.086 0.000 1.200 254 P CA -0.385 62.781 63.100 0.109 0.000 0.772 254 P CB 0.739 32.528 31.700 0.149 0.000 0.855 255 R N 0.823 121.361 120.500 0.062 0.000 2.115 255 R HA 0.017 4.357 4.340 0.000 0.000 0.230 255 R C 0.192 176.523 176.300 0.051 0.000 1.111 255 R CA 0.838 56.967 56.100 0.049 0.000 0.976 255 R CB -0.458 29.862 30.300 0.034 0.000 0.870 255 R HN 0.309 nan 8.270 nan 0.000 0.445 256 V N 2.521 122.471 119.914 0.060 0.000 2.398 256 V HA 0.115 4.235 4.120 0.000 0.000 0.286 256 V C -0.364 175.772 176.094 0.069 0.000 1.026 256 V CA -0.779 61.556 62.300 0.058 0.000 0.868 256 V CB 1.951 33.808 31.823 0.057 0.000 0.982 256 V HN -0.005 nan 8.190 nan 0.000 0.443 257 D N 3.832 124.268 120.400 0.060 0.000 2.688 257 D HA 0.313 4.954 4.640 0.000 0.000 0.228 257 D C -0.351 175.986 176.300 0.062 0.000 1.116 257 D CA 0.605 54.643 54.000 0.062 0.000 1.023 257 D CB 1.003 41.833 40.800 0.051 0.000 1.100 257 D HN 0.269 nan 8.370 nan 0.000 0.487 258 V N 0.519 120.479 119.914 0.075 0.000 3.087 258 V HA 0.496 4.616 4.120 0.000 0.000 0.306 258 V C -0.272 175.884 176.094 0.103 0.000 1.187 258 V CA -0.654 61.694 62.300 0.080 0.000 0.999 258 V CB 2.496 34.366 31.823 0.077 0.000 1.049 258 V HN 0.387 nan 8.190 nan 0.000 0.431 259 T N 1.394 116.012 114.554 0.107 0.000 2.936 259 T HA 0.408 4.758 4.350 0.000 0.000 0.282 259 T C 0.953 175.799 174.700 0.244 0.000 1.003 259 T CA -0.098 62.081 62.100 0.132 0.000 1.005 259 T CB 0.923 69.843 68.868 0.087 0.000 1.097 259 T HN 0.596 nan 8.240 nan 0.000 0.532 260 Y N 0.189 120.522 120.300 0.056 0.000 2.228 260 Y HA -0.177 4.373 4.550 0.000 0.000 0.285 260 Y C 2.640 178.564 175.900 0.041 0.000 1.178 260 Y CA 1.119 59.248 58.100 0.049 0.000 1.202 260 Y CB -0.032 38.460 38.460 0.053 0.000 0.974 260 Y HN 0.737 nan 8.280 nan 0.000 0.527 261 E N -0.888 119.435 120.200 0.205 0.000 2.427 261 E HA 0.004 4.354 4.350 0.000 0.000 0.196 261 E C 1.520 178.171 176.600 0.085 0.000 1.028 261 E CA 0.481 56.952 56.400 0.118 0.000 0.864 261 E CB 0.081 29.835 29.700 0.091 0.000 0.813 261 E HN 0.590 nan 8.360 nan 0.000 0.514 262 G N 1.311 110.167 108.800 0.094 0.000 2.132 262 G HA2 -0.262 3.698 3.960 0.000 0.000 0.234 262 G HA3 -0.262 3.698 3.960 0.000 0.000 0.234 262 G C 0.058 174.992 174.900 0.057 0.000 0.989 262 G CA -0.074 45.067 45.100 0.068 0.000 0.676 262 G HN 0.119 nan 8.290 nan 0.000 0.522 263 L N 1.289 122.549 121.223 0.062 0.000 2.343 263 L HA 0.552 4.892 4.340 0.000 0.000 0.275 263 L C -1.592 175.309 176.870 0.052 0.000 1.056 263 L CA -2.426 52.444 54.840 0.049 0.000 0.804 263 L CB 1.597 43.682 42.059 0.043 0.000 1.203 263 L HN -0.059 nan 8.230 nan 0.000 0.440 264 P HA 0.213 nan 4.420 nan 0.000 0.276 264 P C -1.111 176.216 177.300 0.045 0.000 1.244 264 P CA -0.296 62.831 63.100 0.044 0.000 0.801 264 P CB 1.439 33.161 31.700 0.038 0.000 1.006 265 V N -1.157 118.783 119.914 0.044 0.000 2.864 265 V HA 0.650 4.770 4.120 0.000 0.000 0.314 265 V C -0.496 175.619 176.094 0.036 0.000 1.073 265 V CA -1.052 61.272 62.300 0.040 0.000 0.956 265 V CB 1.990 33.836 31.823 0.039 0.000 1.023 265 V HN 0.223 nan 8.190 nan 0.000 0.435 266 V N 3.382 123.313 119.914 0.029 0.000 2.409 266 V HA 0.494 4.614 4.120 0.000 0.000 0.291 266 V C -0.145 175.958 176.094 0.014 0.000 1.020 266 V CA -0.479 61.834 62.300 0.021 0.000 0.848 266 V CB 1.690 33.523 31.823 0.016 0.000 0.990 266 V HN 0.782 nan 8.190 nan 0.000 0.430 267 V N 6.138 126.064 119.914 0.021 0.000 2.394 267 V HA 0.541 4.661 4.120 0.000 0.000 0.282 267 V C -0.036 176.067 176.094 0.015 0.000 1.031 267 V CA -0.734 61.581 62.300 0.025 0.000 0.881 267 V CB 1.530 33.378 31.823 0.042 0.000 0.982 267 V HN 0.737 nan 8.190 nan 0.000 0.451 268 K N 5.714 126.118 120.400 0.007 0.000 2.324 268 K HA 0.581 4.901 4.320 0.000 0.000 0.253 268 K C -2.796 173.809 176.600 0.008 0.000 0.932 268 K CA -2.061 54.224 56.287 -0.003 0.000 0.799 268 K CB 2.430 34.911 32.500 -0.032 0.000 1.154 268 K HN 0.301 nan 8.250 nan 0.000 0.425 269 P HA 0.296 nan 4.420 nan 0.000 0.272 269 P C -0.180 177.123 177.300 0.005 0.000 1.240 269 P CA -0.320 62.790 63.100 0.016 0.000 0.791 269 P CB 0.664 32.373 31.700 0.016 0.000 0.978 270 I N 0.199 120.778 120.570 0.015 0.000 2.460 270 I HA 0.610 4.780 4.170 0.000 0.000 0.298 270 I C 0.349 176.470 176.117 0.008 0.000 0.989 270 I CA -0.653 60.651 61.300 0.007 0.000 1.173 270 I CB 1.692 39.707 38.000 0.026 0.000 1.338 270 I HN 0.384 nan 8.210 nan 0.000 0.456 271 A N 3.627 126.447 122.820 -0.001 0.000 2.485 271 A HA 0.592 4.913 4.320 0.000 0.000 0.292 271 A C -0.244 177.344 177.584 0.005 0.000 1.147 271 A CA -0.496 51.542 52.037 0.003 0.000 0.750 271 A CB 1.396 20.395 19.000 -0.003 0.000 1.331 271 A HN 0.801 nan 8.150 nan 0.000 0.419 272 E N -0.513 119.691 120.200 0.008 0.000 2.252 272 E HA -0.124 4.226 4.350 0.000 0.000 0.199 272 E C -2.154 174.458 176.600 0.019 0.000 1.352 272 E CA 0.329 56.736 56.400 0.011 0.000 0.682 272 E CB -0.962 28.743 29.700 0.007 0.000 1.142 272 E HN 0.500 nan 8.360 nan 0.000 0.367 273 P HA 0.144 nan 4.420 nan 0.000 0.281 273 P C -0.638 176.671 177.300 0.015 0.000 1.264 273 P CA -0.535 62.572 63.100 0.012 0.000 0.824 273 P CB 0.729 32.434 31.700 0.009 0.000 1.092 274 K N 2.092 122.501 120.400 0.015 0.000 2.436 274 K HA 0.116 4.436 4.320 0.000 0.000 0.282 274 K C -1.817 174.799 176.600 0.026 0.000 1.044 274 K CA -1.085 55.214 56.287 0.021 0.000 1.028 274 K CB -0.337 32.175 32.500 0.019 0.000 0.919 274 K HN 0.339 nan 8.250 nan 0.000 0.474 275 P HA 0.050 nan 4.420 nan 0.000 0.274 275 P C -0.936 176.400 177.300 0.061 0.000 1.237 275 P CA -0.430 62.699 63.100 0.048 0.000 0.793 275 P CB 0.754 32.496 31.700 0.069 0.000 0.977 276 A N 1.816 124.678 122.820 0.070 0.000 2.483 276 A HA 0.176 4.496 4.320 0.000 0.000 0.238 276 A C 0.801 178.433 177.584 0.080 0.000 1.070 276 A CA 0.030 52.108 52.037 0.069 0.000 0.770 276 A CB -0.498 18.543 19.000 0.068 0.000 1.008 276 A HN 0.520 nan 8.150 nan 0.000 0.497 277 S N 0.359 116.094 115.700 0.058 0.000 2.549 277 S HA 0.344 4.814 4.470 0.000 0.000 0.283 277 S C -0.104 174.525 174.600 0.048 0.000 1.320 277 S CA -0.347 57.885 58.200 0.053 0.000 1.058 277 S CB -0.064 63.162 63.200 0.044 0.000 0.882 277 S HN 0.634 nan 8.310 nan 0.000 0.498 278 V N 4.615 124.550 119.914 0.034 0.000 2.370 278 V HA 0.647 4.767 4.120 0.000 0.000 0.283 278 V C 0.480 176.623 176.094 0.081 0.000 1.023 278 V CA -0.789 61.523 62.300 0.020 0.000 0.857 278 V CB 0.989 32.749 31.823 -0.105 0.000 0.985 278 V HN 1.002 nan 8.190 nan 0.000 0.443 279 A N 4.970 127.846 122.820 0.092 0.000 2.304 279 A HA 0.800 5.121 4.320 0.000 0.000 0.301 279 A C -0.393 177.270 177.584 0.132 0.000 1.132 279 A CA -0.433 51.661 52.037 0.094 0.000 0.819 279 A CB 1.070 20.108 19.000 0.064 0.000 1.094 279 A HN 0.648 nan 8.150 nan 0.000 0.492 280 V N 1.844 121.808 119.914 0.083 0.000 2.547 280 V HA 0.601 4.722 4.120 0.000 0.000 0.299 280 V C -0.216 175.885 176.094 0.010 0.000 1.040 280 V CA -0.374 61.933 62.300 0.011 0.000 0.913 280 V CB 1.440 33.236 31.823 -0.045 0.000 0.992 280 V HN 0.685 nan 8.190 nan 0.000 0.449 281 V N 3.953 123.865 119.914 -0.002 0.000 2.888 281 V HA 0.460 4.581 4.120 0.000 0.000 0.309 281 V C -0.632 175.485 176.094 0.038 0.000 1.114 281 V CA -0.602 61.714 62.300 0.027 0.000 0.940 281 V CB 2.812 34.657 31.823 0.037 0.000 1.021 281 V HN 0.655 nan 8.190 nan 0.000 0.426 282 V N 3.199 123.172 119.914 0.098 0.000 2.465 282 V HA 0.869 4.989 4.120 0.000 0.000 0.279 282 V C 0.395 176.610 176.094 0.202 0.000 1.045 282 V CA -0.186 62.224 62.300 0.182 0.000 0.938 282 V CB 1.066 33.068 31.823 0.299 0.000 0.986 282 V HN 1.039 nan 8.190 nan 0.000 0.467 283 A N 4.697 127.611 122.820 0.157 0.000 2.413 283 A HA 1.019 5.339 4.320 0.000 0.000 0.307 283 A C -1.238 176.398 177.584 0.087 0.000 1.087 283 A CA -0.718 51.308 52.037 -0.019 0.000 0.750 283 A CB 1.637 20.632 19.000 -0.009 0.000 1.296 283 A HN 1.271 nan 8.150 nan 0.000 0.423 284 W N -0.659 120.491 121.300 -0.250 0.000 3.137 284 W HA 0.660 5.320 4.660 0.000 0.000 0.324 284 W C -0.794 175.540 176.519 -0.308 0.000 1.253 284 W CA -0.818 56.337 57.345 -0.318 0.000 1.183 284 W CB 0.382 29.740 29.460 -0.170 0.000 1.424 284 W HN 0.893 nan 8.180 nan 0.000 0.566 285 H N 1.778 120.713 119.070 -0.225 0.000 2.732 285 H HA 0.088 4.644 4.556 0.000 0.000 0.351 285 H C 1.517 176.866 175.328 0.036 0.000 1.090 285 H CA 1.228 57.203 56.048 -0.123 0.000 1.431 285 H CB 1.660 31.391 29.762 -0.052 0.000 1.447 285 H HN 0.724 nan 8.280 nan 0.000 0.582 286 Q N 2.279 121.873 119.800 -0.344 0.000 2.133 286 Q HA -0.218 4.123 4.340 0.000 0.000 0.208 286 Q C 0.533 176.608 176.000 0.124 0.000 0.991 286 Q CA 2.152 57.892 55.803 -0.104 0.000 0.867 286 Q CB 0.132 28.758 28.738 -0.186 0.000 0.911 286 Q HN 0.767 nan 8.270 nan 0.000 0.417 287 E N -0.636 119.739 120.200 0.291 0.000 2.394 287 E HA 0.271 4.622 4.350 0.000 0.000 0.191 287 E C -0.689 176.026 176.600 0.192 0.000 1.044 287 E CA -0.369 56.180 56.400 0.248 0.000 0.939 287 E CB 0.693 30.559 29.700 0.277 0.000 1.089 287 E HN 0.178 nan 8.360 nan 0.000 0.456 288 A N 1.115 124.060 122.820 0.208 0.000 2.309 288 A HA 0.346 4.667 4.320 0.000 0.000 0.298 288 A C 0.186 177.821 177.584 0.085 0.000 1.165 288 A CA -0.398 51.718 52.037 0.131 0.000 0.821 288 A CB 0.629 19.724 19.000 0.158 0.000 1.102 288 A HN -0.004 nan 8.150 nan 0.000 0.500 289 T N 3.787 118.356 114.554 0.026 0.000 2.733 289 T HA 0.352 4.703 4.350 0.000 0.000 0.294 289 T C -0.118 174.547 174.700 -0.058 0.000 0.956 289 T CA -0.292 61.804 62.100 -0.006 0.000 0.987 289 T CB 0.143 69.007 68.868 -0.007 0.000 0.920 289 T HN 0.356 nan 8.240 nan 0.000 0.470 290 L N 4.575 125.734 121.223 -0.106 0.000 2.410 290 L HA 0.238 4.578 4.340 0.000 0.000 0.273 290 L C 1.242 178.029 176.870 -0.137 0.000 1.144 290 L CA 0.098 54.825 54.840 -0.190 0.000 0.863 290 L CB 0.083 41.953 42.059 -0.315 0.000 1.140 290 L HN 0.850 nan 8.230 nan 0.000 0.463 291 S N 4.387 120.008 115.700 -0.132 0.000 2.606 291 S HA 0.239 4.709 4.470 0.000 0.000 0.257 291 S C 1.385 175.919 174.600 -0.109 0.000 1.327 291 S CA -0.383 57.755 58.200 -0.103 0.000 0.984 291 S CB 0.766 63.908 63.200 -0.097 0.000 0.941 291 S HN 0.592 nan 8.310 nan 0.000 0.576 292 R N -0.423 120.025 120.500 -0.086 0.000 2.073 292 R HA -0.071 4.269 4.340 0.000 0.000 0.234 292 R C 2.385 178.624 176.300 -0.100 0.000 1.134 292 R CA 1.430 57.479 56.100 -0.084 0.000 0.952 292 R CB -0.957 29.303 30.300 -0.066 0.000 0.850 292 R HN 0.585 nan 8.270 nan 0.000 0.433 293 V N 0.943 120.802 119.914 -0.092 0.000 2.324 293 V HA -0.280 3.840 4.120 0.000 0.000 0.250 293 V C 2.174 178.226 176.094 -0.071 0.000 1.060 293 V CA 2.219 64.478 62.300 -0.070 0.000 1.042 293 V CB -0.440 31.365 31.823 -0.030 0.000 0.650 293 V HN 0.464 nan 8.190 nan 0.000 0.450 294 A N -0.460 122.281 122.820 -0.132 0.000 1.898 294 A HA -0.226 4.094 4.320 0.000 0.000 0.216 294 A C 2.321 179.798 177.584 -0.179 0.000 1.181 294 A CA 1.960 53.882 52.037 -0.191 0.000 0.620 294 A CB -0.637 18.214 19.000 -0.248 0.000 0.819 294 A HN 0.568 nan 8.150 nan 0.000 0.442 295 R N -0.577 119.815 120.500 -0.180 0.000 2.073 295 R HA -0.071 4.269 4.340 0.000 0.000 0.234 295 R C 2.429 178.674 176.300 -0.091 0.000 1.134 295 R CA 1.411 57.408 56.100 -0.173 0.000 0.952 295 R CB -0.434 29.785 30.300 -0.136 0.000 0.850 295 R HN 0.484 nan 8.270 nan 0.000 0.433 296 A N 0.139 122.916 122.820 -0.072 0.000 1.908 296 A HA -0.232 4.089 4.320 0.000 0.000 0.218 296 A C 2.027 179.648 177.584 0.063 0.000 1.181 296 A CA 1.521 53.531 52.037 -0.045 0.000 0.627 296 A CB -0.827 18.028 19.000 -0.241 0.000 0.818 296 A HN 0.492 nan 8.150 nan 0.000 0.445 297 F N 0.541 120.373 119.950 -0.197 0.000 2.075 297 F HA -0.177 4.350 4.527 0.000 0.000 0.297 297 F C 1.983 177.682 175.800 -0.168 0.000 1.113 297 F CA 2.008 59.757 58.000 -0.419 0.000 1.218 297 F CB -0.232 38.314 39.000 -0.757 0.000 0.984 297 F HN 0.181 nan 8.300 nan 0.000 0.472 298 I N 0.198 120.771 120.570 0.006 0.000 2.286 298 I HA -0.293 3.877 4.170 0.000 0.000 0.248 298 I C 2.490 178.575 176.117 -0.053 0.000 1.115 298 I CA 1.256 62.525 61.300 -0.052 0.000 1.392 298 I CB -0.491 37.408 38.000 -0.167 0.000 1.065 298 I HN 0.094 nan 8.210 nan 0.000 0.418 299 R N -0.263 120.232 120.500 -0.009 0.000 2.115 299 R HA -0.119 4.221 4.340 0.000 0.000 0.226 299 R C 2.269 178.613 176.300 0.074 0.000 1.100 299 R CA 1.297 57.420 56.100 0.038 0.000 0.980 299 R CB -0.339 29.999 30.300 0.064 0.000 0.875 299 R HN 0.321 nan 8.270 nan 0.000 0.445 300 F N 1.155 121.087 119.950 -0.030 0.000 2.149 300 F HA -0.147 4.380 4.527 0.000 0.000 0.294 300 F C 2.148 177.893 175.800 -0.091 0.000 1.095 300 F CA 1.097 59.110 58.000 0.021 0.000 1.276 300 F CB -0.098 39.034 39.000 0.220 0.000 1.023 300 F HN -0.208 nan 8.300 nan 0.000 0.480 301 V N -2.813 117.038 119.914 -0.104 0.000 2.970 301 V HA -0.075 4.045 4.120 0.000 0.000 0.260 301 V C 1.698 177.680 176.094 -0.187 0.000 1.100 301 V CA 2.067 64.228 62.300 -0.232 0.000 1.122 301 V CB -1.152 30.369 31.823 -0.504 0.000 0.721 301 V HN 0.482 nan 8.190 nan 0.000 0.483 302 T N -0.406 114.064 114.554 -0.139 0.000 3.069 302 T HA 0.581 4.931 4.350 0.000 0.000 0.252 302 T C 0.788 175.432 174.700 -0.094 0.000 1.053 302 T CA 0.534 62.583 62.100 -0.085 0.000 0.964 302 T CB -0.317 68.537 68.868 -0.023 0.000 1.005 302 T HN 0.873 nan 8.240 nan 0.000 0.532 303 A N 0.000 122.730 122.820 -0.150 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 303 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486