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_A 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 0.000 176.070 176.094 -0.039 0.000 1.182 99 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 99 V CB 0.000 31.681 31.823 -0.236 0.000 1.184 100 A N 3.396 126.187 122.820 -0.047 0.000 2.606 100 A HA 1.074 5.394 4.320 0.001 0.000 0.293 100 A C -0.022 177.543 177.584 -0.032 0.000 1.082 100 A CA 0.170 52.187 52.037 -0.034 0.000 0.685 100 A CB 1.724 20.711 19.000 -0.021 0.000 1.284 100 A HN 2.758 nan 8.150 nan 0.000 0.408 101 G N -0.068 108.718 108.800 -0.023 0.000 2.479 101 G HA2 0.266 4.227 3.960 0.001 0.000 0.686 101 G HA3 0.266 4.227 3.960 0.001 0.000 0.686 101 G C -3.426 171.466 174.900 -0.013 0.000 1.295 101 G CA -0.301 44.786 45.100 -0.021 0.000 0.922 101 G HN 0.926 nan 8.290 nan 0.000 0.582 102 P HA 0.578 nan 4.420 nan 0.000 0.279 102 P C -0.436 176.835 177.300 -0.048 0.000 1.239 102 P CA -0.275 62.810 63.100 -0.026 0.000 0.789 102 P CB 1.612 33.293 31.700 -0.033 0.000 0.933 103 I N 1.305 121.836 120.570 -0.066 0.000 2.582 103 I HA 0.581 4.751 4.170 0.001 0.000 0.292 103 I C -1.099 174.915 176.117 -0.171 0.000 1.066 103 I CA -1.265 59.944 61.300 -0.151 0.000 1.053 103 I CB 2.130 39.979 38.000 -0.251 0.000 1.241 103 I HN 0.326 nan 8.210 nan 0.000 0.421 104 A N 7.598 130.308 122.820 -0.185 0.000 2.252 104 A HA 0.641 4.961 4.320 0.001 0.000 0.309 104 A C -0.982 176.454 177.584 -0.246 0.000 1.285 104 A CA -0.398 51.535 52.037 -0.174 0.000 0.900 104 A CB 0.688 19.609 19.000 -0.131 0.000 1.157 104 A HN 0.460 nan 8.150 nan 0.000 0.536 105 V N 3.081 122.852 119.914 -0.240 0.000 2.384 105 V HA 0.657 4.777 4.120 0.001 0.000 0.287 105 V C 0.874 176.857 176.094 -0.185 0.000 1.020 105 V CA -0.080 62.060 62.300 -0.267 0.000 0.850 105 V CB 1.311 32.945 31.823 -0.315 0.000 0.987 105 V HN 1.045 nan 8.190 nan 0.000 0.436 106 G N 2.474 111.154 108.800 -0.200 0.000 2.471 106 G HA2 0.733 4.694 3.960 0.001 0.000 0.332 106 G HA3 0.733 4.694 3.960 0.001 0.000 0.332 106 G C -0.546 174.247 174.900 -0.178 0.000 1.176 106 G CA -0.239 44.726 45.100 -0.226 0.000 0.949 106 G HN 1.225 nan 8.290 nan 0.000 0.488 107 C N -1.518 117.669 119.300 -0.190 0.000 3.306 107 C HA 0.711 5.172 4.460 0.001 0.000 0.335 107 C C -1.425 173.542 174.990 -0.040 0.000 1.382 107 C CA -1.638 57.292 59.018 -0.147 0.000 1.254 107 C CB 0.242 27.969 27.740 -0.022 0.000 1.555 107 C HN 0.629 nan 8.230 nan 0.000 0.463 108 Y N 1.532 121.799 120.300 -0.055 0.000 2.346 108 Y HA 0.350 4.901 4.550 0.001 0.000 0.330 108 Y C -1.451 174.435 175.900 -0.023 0.000 1.178 108 Y CA -1.757 56.323 58.100 -0.033 0.000 1.331 108 Y CB -0.040 38.401 38.460 -0.032 0.000 1.253 108 Y HN 0.513 nan 8.280 nan 0.000 0.529 109 P HA -0.230 nan 4.420 nan 0.000 0.216 109 P C 1.121 178.470 177.300 0.082 0.000 1.150 109 P CA 2.598 65.767 63.100 0.114 0.000 0.843 109 P CB 0.181 31.937 31.700 0.094 0.000 0.787 110 A N -1.504 121.368 122.820 0.086 0.000 2.125 110 A HA -0.118 4.203 4.320 0.001 0.000 0.219 110 A C 1.860 179.364 177.584 -0.133 0.000 1.156 110 A CA 1.215 53.230 52.037 -0.036 0.000 0.671 110 A CB -1.209 17.877 19.000 0.143 0.000 0.794 110 A HN 0.094 nan 8.150 nan 0.000 0.459 111 L N -1.060 120.123 121.223 -0.066 0.000 2.416 111 L HA 0.161 4.501 4.340 0.001 0.000 0.216 111 L C 2.508 179.370 176.870 -0.013 0.000 1.098 111 L CA 1.128 55.907 54.840 -0.101 0.000 0.840 111 L CB -1.303 40.654 42.059 -0.169 0.000 0.981 111 L HN 0.355 nan 8.230 nan 0.000 0.462 112 G N 1.299 110.139 108.800 0.067 0.000 2.476 112 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 112 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 112 G C -0.796 174.130 174.900 0.042 0.000 1.164 112 G CA 0.956 46.154 45.100 0.163 0.000 0.768 112 G HN 0.367 nan 8.290 nan 0.000 0.560 113 P HA 0.096 nan 4.420 nan 0.000 0.251 113 P C 1.543 178.815 177.300 -0.047 0.000 1.223 113 P CA 1.594 64.678 63.100 -0.026 0.000 0.796 113 P CB 0.487 32.175 31.700 -0.019 0.000 1.068 114 T N -3.618 110.893 114.554 -0.070 0.000 3.045 114 T HA 0.224 4.575 4.350 0.001 0.000 0.239 114 T C 1.814 176.494 174.700 -0.033 0.000 1.008 114 T CA 0.366 62.426 62.100 -0.066 0.000 1.143 114 T CB -0.728 68.072 68.868 -0.112 0.000 0.894 114 T HN -0.058 nan 8.240 nan 0.000 0.451 115 I N 0.171 120.723 120.570 -0.029 0.000 3.039 115 I HA 0.203 4.374 4.170 0.001 0.000 0.270 115 I C 2.087 178.213 176.117 0.016 0.000 1.150 115 I CA 0.112 61.408 61.300 -0.007 0.000 1.448 115 I CB 0.189 38.178 38.000 -0.018 0.000 1.197 115 I HN 0.101 nan 8.210 nan 0.000 0.450 116 L N 1.261 122.493 121.223 0.016 0.000 2.093 116 L HA -0.070 4.270 4.340 0.001 0.000 0.208 116 L C -0.107 176.751 176.870 -0.020 0.000 1.085 116 L CA 2.245 57.097 54.840 0.020 0.000 0.755 116 L CB -2.498 39.572 42.059 0.018 0.000 0.904 116 L HN 0.133 nan 8.230 nan 0.000 0.435 117 P HA -0.102 nan 4.420 nan 0.000 0.214 117 P C 1.101 178.435 177.300 0.056 0.000 1.163 117 P CA 1.037 64.120 63.100 -0.029 0.000 0.883 117 P CB -0.048 31.631 31.700 -0.035 0.000 0.788 121 Y N 1.655 122.012 120.300 0.094 0.000 2.070 121 Y HA -0.138 4.413 4.550 0.001 0.000 0.280 121 Y C 2.404 178.359 175.900 0.091 0.000 1.148 121 Y CA 2.889 61.029 58.100 0.066 0.000 1.125 121 Y CB -0.058 38.425 38.460 0.038 0.000 0.975 121 Y HN 0.155 nan 8.280 nan 0.000 0.492 122 A N -0.289 122.733 122.820 0.337 0.000 1.908 122 A HA -0.246 4.075 4.320 0.001 0.000 0.218 122 A C 2.174 179.808 177.584 0.083 0.000 1.181 122 A CA 1.724 53.961 52.037 0.333 0.000 0.627 122 A CB -1.532 17.779 19.000 0.519 0.000 0.818 122 A HN 0.659 nan 8.150 nan 0.000 0.445 123 F N 1.941 121.852 119.950 -0.066 0.000 2.102 123 F HA -0.182 4.346 4.527 0.001 0.000 0.298 123 F C 2.698 178.342 175.800 -0.259 0.000 1.105 123 F CA 2.461 60.207 58.000 -0.423 0.000 1.239 123 F CB -0.634 38.329 39.000 -0.063 0.000 0.991 123 F HN 0.325 nan 8.300 nan 0.000 0.474 124 T N -1.507 112.923 114.554 -0.206 0.000 2.951 124 T HA 0.064 4.414 4.350 0.001 0.000 0.268 124 T C 2.083 176.572 174.700 -0.352 0.000 1.073 124 T CA 0.722 62.658 62.100 -0.272 0.000 1.134 124 T CB -0.897 67.898 68.868 -0.121 0.000 0.884 124 T HN 0.275 nan 8.240 nan 0.000 0.479 125 A N 1.739 124.324 122.820 -0.393 0.000 1.873 125 A HA -0.009 4.311 4.320 0.001 0.000 0.215 125 A C 2.333 179.701 177.584 -0.360 0.000 1.186 125 A CA 1.416 53.237 52.037 -0.359 0.000 0.616 125 A CB -0.694 18.110 19.000 -0.326 0.000 0.823 125 A HN 0.566 nan 8.150 nan 0.000 0.442 126 E N -1.895 118.008 120.200 -0.495 0.000 2.150 126 E HA -0.129 4.221 4.350 0.001 0.000 0.193 126 E C -0.566 175.497 176.600 -0.895 0.000 0.985 126 E CA 0.669 56.649 56.400 -0.699 0.000 0.814 126 E CB 0.021 29.203 29.700 -0.864 0.000 0.752 126 E HN 0.691 nan 8.360 nan 0.000 0.466 127 Y N -0.762 119.188 120.300 -0.582 0.000 2.748 127 Y HA 0.251 4.801 4.550 0.001 0.000 0.359 127 Y C -2.053 173.606 175.900 -0.401 0.000 1.030 127 Y CA -2.274 55.516 58.100 -0.517 0.000 1.169 127 Y CB 1.312 39.309 38.460 -0.773 0.000 1.127 127 Y HN 0.054 nan 8.280 nan 0.000 0.644 128 P HA -0.076 nan 4.420 nan 0.000 0.228 128 P C 0.997 178.242 177.300 -0.093 0.000 1.151 128 P CA 1.325 64.339 63.100 -0.143 0.000 0.770 128 P CB 0.317 31.943 31.700 -0.124 0.000 0.786 129 R N -1.416 119.043 120.500 -0.069 0.000 2.397 129 R HA 0.368 4.708 4.340 0.001 0.000 0.241 129 R C 0.497 176.774 176.300 -0.038 0.000 0.914 129 R CA -0.272 55.801 56.100 -0.045 0.000 1.071 129 R CB 0.413 30.695 30.300 -0.031 0.000 1.116 129 R HN 0.083 nan 8.270 nan 0.000 0.524 130 A N 1.068 123.855 122.820 -0.055 0.000 2.316 130 A HA 0.449 4.769 4.320 0.001 0.000 0.284 130 A C -0.029 177.565 177.584 0.016 0.000 1.115 130 A CA -0.362 51.666 52.037 -0.015 0.000 0.812 130 A CB 0.742 19.732 19.000 -0.016 0.000 1.064 130 A HN 0.207 nan 8.150 nan 0.000 0.489 131 S N 0.804 116.528 115.700 0.041 0.000 2.502 131 S HA 0.547 5.017 4.470 0.001 0.000 0.304 131 S C -0.535 174.099 174.600 0.056 0.000 1.097 131 S CA -0.548 57.676 58.200 0.041 0.000 1.045 131 S CB 1.110 64.317 63.200 0.012 0.000 1.019 131 S HN 1.814 nan 8.310 nan 0.000 0.481 132 V N 2.207 122.166 119.914 0.074 0.000 2.432 132 V HA 0.539 4.659 4.120 0.001 0.000 0.275 132 V C -0.657 175.463 176.094 0.043 0.000 1.043 132 V CA -0.293 62.035 62.300 0.046 0.000 0.925 132 V CB 0.872 32.733 31.823 0.063 0.000 0.985 132 V HN 0.985 nan 8.190 nan 0.000 0.466 133 E N 6.569 126.772 120.200 0.005 0.000 2.046 133 E HA 0.324 4.674 4.350 0.001 0.000 0.279 133 E C -0.950 175.679 176.600 0.048 0.000 0.989 133 E CA -0.071 56.342 56.400 0.021 0.000 0.798 133 E CB 1.277 30.963 29.700 -0.024 0.000 1.086 133 E HN 0.705 nan 8.360 nan 0.000 0.399 134 F N 3.965 123.883 119.950 -0.053 0.000 2.410 134 F HA 0.430 4.958 4.527 0.001 0.000 0.349 134 F C -0.299 175.480 175.800 -0.036 0.000 1.117 134 F CA -0.646 57.323 58.000 -0.051 0.000 1.104 134 F CB 0.551 39.538 39.000 -0.022 0.000 1.122 134 F HN 0.225 nan 8.300 nan 0.000 0.483 135 R N 5.353 125.369 120.500 -0.807 0.000 2.532 135 R HA 0.269 4.609 4.340 0.001 0.000 0.297 135 R C -1.270 174.539 176.300 -0.818 0.000 0.984 135 R CA -0.895 54.808 56.100 -0.662 0.000 0.884 135 R CB 2.020 32.138 30.300 -0.303 0.000 1.182 135 R HN 0.709 nan 8.270 nan 0.000 0.442 136 E N 1.674 121.475 120.200 -0.664 0.000 2.227 136 E HA 0.218 4.569 4.350 0.001 0.000 0.282 136 E C -0.834 175.685 176.600 -0.136 0.000 1.015 136 E CA -0.193 56.009 56.400 -0.330 0.000 0.823 136 E CB 1.192 30.808 29.700 -0.141 0.000 1.081 136 E HN 0.309 nan 8.360 nan 0.000 0.396 137 D N 0.718 121.101 120.400 -0.027 0.000 2.599 137 D HA 0.145 4.785 4.640 0.001 0.000 0.252 137 D C -0.562 175.805 176.300 0.111 0.000 1.232 137 D CA -0.365 53.654 54.000 0.031 0.000 0.819 137 D CB 1.873 42.682 40.800 0.014 0.000 1.401 137 D HN 0.472 nan 8.370 nan 0.000 0.429 138 T N -1.555 113.035 114.554 0.059 0.000 2.698 138 T HA 0.079 4.429 4.350 0.001 0.000 0.295 138 T C 1.279 175.992 174.700 0.023 0.000 1.007 138 T CA -0.014 62.092 62.100 0.011 0.000 0.980 138 T CB 0.954 69.816 68.868 -0.010 0.000 1.036 138 T HN 0.481 nan 8.240 nan 0.000 0.526 139 Q N 0.601 120.337 119.800 -0.107 0.000 1.993 139 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 139 Q C 1.935 177.984 176.000 0.083 0.000 0.984 139 Q CA 1.984 57.733 55.803 -0.090 0.000 0.837 139 Q CB -0.307 28.304 28.738 -0.212 0.000 0.902 139 Q HN 0.721 nan 8.270 nan 0.000 0.423 140 N N 0.386 119.108 118.700 0.036 0.000 2.166 140 N HA -0.129 4.612 4.740 0.001 0.000 0.186 140 N C 1.748 177.312 175.510 0.090 0.000 1.019 140 N CA 1.326 54.411 53.050 0.059 0.000 0.856 140 N CB -0.295 38.207 38.487 0.025 0.000 0.993 140 N HN 0.284 nan 8.380 nan 0.000 0.426 141 R N 0.037 120.583 120.500 0.076 0.000 2.075 141 R HA 0.018 4.359 4.340 0.001 0.000 0.232 141 R C 1.969 178.329 176.300 0.100 0.000 1.126 141 R CA 0.562 56.704 56.100 0.069 0.000 0.963 141 R CB -0.415 29.910 30.300 0.041 0.000 0.858 141 R HN 0.099 nan 8.270 nan 0.000 0.435 142 L N 1.149 122.463 121.223 0.152 0.000 2.046 142 L HA -0.142 4.198 4.340 0.001 0.000 0.208 142 L C 2.552 179.573 176.870 0.251 0.000 1.077 142 L CA 1.629 56.575 54.840 0.177 0.000 0.747 142 L CB -0.369 41.847 42.059 0.263 0.000 0.896 142 L HN 0.047 nan 8.230 nan 0.000 0.432 143 R N -1.562 119.154 120.500 0.360 0.000 2.081 143 R HA -0.165 4.176 4.340 0.001 0.000 0.235 143 R C 2.084 178.592 176.300 0.346 0.000 1.131 143 R CA 1.981 58.392 56.100 0.520 0.000 0.960 143 R CB -0.485 29.995 30.300 0.299 0.000 0.856 143 R HN 0.283 nan 8.270 nan 0.000 0.436 144 T N 0.922 115.594 114.554 0.197 0.000 2.746 144 T HA -0.161 4.190 4.350 0.001 0.000 0.267 144 T C 1.738 176.493 174.700 0.091 0.000 1.039 144 T CA 1.711 63.886 62.100 0.126 0.000 1.142 144 T CB -0.098 68.818 68.868 0.081 0.000 0.866 144 T HN 0.431 nan 8.240 nan 0.000 0.444 145 Q N 0.034 119.877 119.800 0.072 0.000 2.046 145 Q HA -0.026 4.315 4.340 0.001 0.000 0.200 145 Q C 2.321 178.322 176.000 0.002 0.000 0.975 145 Q CA 1.091 56.907 55.803 0.021 0.000 0.836 145 Q CB -0.328 28.407 28.738 -0.004 0.000 0.896 145 Q HN 0.291 nan 8.270 nan 0.000 0.428 146 L N 1.227 122.457 121.223 0.012 0.000 2.012 146 L HA -0.220 4.120 4.340 0.001 0.000 0.210 146 L C 2.119 178.986 176.870 -0.004 0.000 1.073 146 L CA 1.782 56.583 54.840 -0.065 0.000 0.748 146 L CB -0.328 41.579 42.059 -0.253 0.000 0.891 146 L HN 0.167 nan 8.230 nan 0.000 0.431 147 E N -0.523 119.755 120.200 0.129 0.000 2.118 147 E HA -0.154 4.196 4.350 0.001 0.000 0.195 147 E C 1.898 178.473 176.600 -0.040 0.000 0.992 147 E CA 1.317 57.767 56.400 0.085 0.000 0.804 147 E CB -0.491 29.314 29.700 0.175 0.000 0.741 147 E HN 0.610 nan 8.360 nan 0.000 0.458 148 G N -0.538 108.254 108.800 -0.013 0.000 3.088 148 G HA2 0.186 4.147 3.960 0.001 0.000 0.212 148 G HA3 0.186 4.147 3.960 0.001 0.000 0.212 148 G C 1.025 175.894 174.900 -0.052 0.000 1.173 148 G CA 0.374 45.455 45.100 -0.032 0.000 0.779 148 G HN 0.382 nan 8.290 nan 0.000 0.540 149 G N 0.105 108.863 108.800 -0.070 0.000 2.136 149 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 149 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 149 G C 0.802 175.660 174.900 -0.069 0.000 0.989 149 G CA 0.588 45.642 45.100 -0.077 0.000 0.682 149 G HN 0.532 nan 8.290 nan 0.000 0.522 150 E N -0.837 119.325 120.200 -0.062 0.000 2.299 150 E HA 0.212 4.562 4.350 0.001 0.000 0.193 150 E C 1.076 177.626 176.600 -0.084 0.000 0.998 150 E CA 0.400 56.763 56.400 -0.062 0.000 0.851 150 E CB 0.209 29.880 29.700 -0.047 0.000 0.795 150 E HN 0.575 nan 8.360 nan 0.000 0.492 151 L N 0.687 121.850 121.223 -0.100 0.000 2.342 151 L HA 0.237 4.578 4.340 0.001 0.000 0.271 151 L C 0.669 177.452 176.870 -0.145 0.000 1.008 151 L CA -0.607 54.152 54.840 -0.135 0.000 0.818 151 L CB 1.781 43.749 42.059 -0.151 0.000 1.296 151 L HN -0.107 nan 8.230 nan 0.000 0.427 152 D N 0.696 120.994 120.400 -0.170 0.000 2.197 152 D HA 0.022 4.663 4.640 0.001 0.000 0.212 152 D C 0.238 176.444 176.300 -0.157 0.000 0.963 152 D CA 1.366 55.266 54.000 -0.166 0.000 0.864 152 D CB 0.899 41.576 40.800 -0.205 0.000 1.009 152 D HN 0.317 nan 8.370 nan 0.000 0.479 153 V N -2.639 117.152 119.914 -0.205 0.000 3.159 153 V HA 0.854 4.974 4.120 0.001 0.000 0.308 153 V C -1.394 174.584 176.094 -0.193 0.000 1.190 153 V CA -1.124 61.085 62.300 -0.153 0.000 1.037 153 V CB 1.973 33.722 31.823 -0.123 0.000 1.060 153 V HN 0.045 nan 8.190 nan 0.000 0.437 154 A N 2.866 125.589 122.820 -0.161 0.000 2.414 154 A HA 0.894 5.214 4.320 0.001 0.000 0.306 154 A C -1.075 176.448 177.584 -0.101 0.000 1.054 154 A CA -0.645 51.285 52.037 -0.179 0.000 0.724 154 A CB 1.570 20.406 19.000 -0.272 0.000 1.267 154 A HN 0.854 nan 8.150 nan 0.000 0.418 155 I N 3.356 123.858 120.570 -0.114 0.000 2.312 155 I HA 0.496 4.667 4.170 0.001 0.000 0.290 155 I C -0.019 175.921 176.117 -0.296 0.000 1.008 155 I CA -0.323 60.914 61.300 -0.104 0.000 1.226 155 I CB 0.389 38.374 38.000 -0.025 0.000 1.371 155 I HN 0.557 nan 8.210 nan 0.000 0.468 156 V N 3.964 123.699 119.914 -0.298 0.000 3.159 156 V HA 0.558 4.678 4.120 0.001 0.000 0.308 156 V C -0.962 174.998 176.094 -0.224 0.000 1.190 156 V CA -1.118 60.871 62.300 -0.519 0.000 1.037 156 V CB 1.783 33.306 31.823 -0.501 0.000 1.060 156 V HN 0.416 nan 8.190 nan 0.000 0.437 157 Y N 0.394 120.721 120.300 0.044 0.000 2.425 157 Y HA 0.396 4.947 4.550 0.001 0.000 0.331 157 Y C 0.815 176.777 175.900 0.103 0.000 1.157 157 Y CA 0.063 58.226 58.100 0.105 0.000 1.372 157 Y CB 0.271 38.819 38.460 0.146 0.000 1.253 157 Y HN 0.826 nan 8.280 nan 0.000 0.536 158 D N 4.211 124.742 120.400 0.218 0.000 2.551 158 D HA 0.239 4.879 4.640 0.001 0.000 0.223 158 D C -1.307 175.058 176.300 0.109 0.000 1.144 158 D CA 0.212 54.292 54.000 0.132 0.000 1.025 158 D CB -0.760 40.090 40.800 0.083 0.000 1.085 158 D HN 0.452 nan 8.370 nan 0.000 0.506 159 L N 2.234 123.539 121.223 0.136 0.000 2.438 159 L HA 0.294 4.634 4.340 0.001 0.000 0.270 159 L C -0.113 176.793 176.870 0.060 0.000 0.972 159 L CA -0.926 53.964 54.840 0.083 0.000 0.831 159 L CB 2.060 44.162 42.059 0.071 0.000 1.273 159 L HN 0.013 nan 8.230 nan 0.000 0.405 160 D N 1.850 122.252 120.400 0.004 0.000 2.837 160 D HA -0.167 4.474 4.640 0.001 0.000 0.230 160 D C -0.317 175.916 176.300 -0.112 0.000 1.152 160 D CA 0.951 54.925 54.000 -0.043 0.000 0.736 160 D CB -0.971 39.812 40.800 -0.029 0.000 1.084 160 D HN 0.307 nan 8.370 nan 0.000 0.429 161 L N 0.417 121.554 121.223 -0.143 0.000 2.399 161 L HA 0.251 4.591 4.340 0.001 0.000 0.266 161 L C 1.143 177.750 176.870 -0.439 0.000 1.114 161 L CA -0.654 53.987 54.840 -0.332 0.000 0.804 161 L CB 0.967 42.914 42.059 -0.187 0.000 1.146 161 L HN -0.072 nan 8.230 nan 0.000 0.451 162 S N 1.303 116.540 115.700 -0.772 0.000 2.560 162 S HA 0.067 4.538 4.470 0.001 0.000 0.284 162 S C -1.845 172.520 174.600 -0.391 0.000 1.327 162 S CA -1.020 56.834 58.200 -0.576 0.000 1.055 162 S CB 0.354 63.150 63.200 -0.674 0.000 0.868 162 S HN 0.473 nan 8.310 nan 0.000 0.506 163 P HA -0.078 nan 4.420 nan 0.000 0.226 163 P C 0.835 178.050 177.300 -0.142 0.000 1.146 163 P CA 0.846 63.855 63.100 -0.150 0.000 0.773 163 P CB 0.050 31.685 31.700 -0.108 0.000 0.772 164 E N -2.206 117.883 120.200 -0.186 0.000 2.418 164 E HA -0.096 4.254 4.350 0.001 0.000 0.197 164 E C -0.141 176.389 176.600 -0.117 0.000 1.026 164 E CA 0.309 56.591 56.400 -0.196 0.000 0.862 164 E CB -0.000 29.519 29.700 -0.301 0.000 0.799 164 E HN 0.324 nan 8.360 nan 0.000 0.518 165 W N 1.994 123.080 121.300 -0.357 0.000 2.361 165 W HA 0.250 4.911 4.660 0.001 0.000 0.309 165 W C 0.514 176.767 176.519 -0.443 0.000 1.122 165 W CA -1.143 55.978 57.345 -0.373 0.000 1.208 165 W CB 0.555 29.866 29.460 -0.248 0.000 1.246 165 W HN -0.165 nan 8.180 nan 0.000 0.490 166 Q N 1.997 121.476 119.800 -0.535 0.000 2.327 166 Q HA 0.368 4.708 4.340 0.001 0.000 0.254 166 Q C 0.447 175.903 176.000 -0.908 0.000 0.952 166 Q CA 0.294 55.593 55.803 -0.841 0.000 0.884 166 Q CB 1.441 29.301 28.738 -1.465 0.000 1.224 166 Q HN 0.574 nan 8.270 nan 0.000 0.422 167 T N -2.261 111.966 114.554 -0.544 0.000 2.896 167 T HA 0.723 5.073 4.350 0.001 0.000 0.297 167 T C -0.700 173.941 174.700 -0.099 0.000 1.108 167 T CA -0.756 61.187 62.100 -0.263 0.000 1.004 167 T CB 1.521 70.343 68.868 -0.076 0.000 1.159 167 T HN 0.227 nan 8.240 nan 0.000 0.499 168 V N 3.098 123.047 119.914 0.059 0.000 2.623 168 V HA 0.558 4.679 4.120 0.001 0.000 0.304 168 V C -2.468 173.673 176.094 0.078 0.000 1.054 168 V CA -1.998 60.365 62.300 0.106 0.000 0.882 168 V CB 2.378 34.326 31.823 0.207 0.000 1.002 168 V HN 0.900 nan 8.190 nan 0.000 0.424 169 P HA 0.281 nan 4.420 nan 0.000 0.276 169 P C -0.962 176.359 177.300 0.036 0.000 1.230 169 P CA -0.171 62.955 63.100 0.043 0.000 0.776 169 P CB 1.350 33.071 31.700 0.036 0.000 0.888 173 R N 1.321 121.857 120.500 0.059 0.000 2.651 173 R HA 0.393 4.734 4.340 0.001 0.000 0.278 173 R C -1.051 175.277 176.300 0.047 0.000 1.010 173 R CA -0.886 55.249 56.100 0.059 0.000 0.896 173 R CB 2.190 32.538 30.300 0.081 0.000 1.211 173 R HN 0.589 nan 8.270 nan 0.000 0.456 174 E N 3.502 123.733 120.200 0.051 0.000 2.316 174 E HA 0.191 4.542 4.350 0.001 0.000 0.275 174 E C -1.861 174.781 176.600 0.069 0.000 1.029 174 E CA -1.498 54.935 56.400 0.056 0.000 0.871 174 E CB 0.978 30.707 29.700 0.050 0.000 1.022 174 E HN 0.198 nan 8.360 nan 0.000 0.418 178 V N 5.167 125.120 119.914 0.065 0.000 2.531 178 V HA 0.710 4.830 4.120 0.001 0.000 0.301 178 V C -1.008 175.098 176.094 0.020 0.000 1.034 178 V CA -0.605 61.711 62.300 0.027 0.000 0.865 178 V CB 1.705 33.533 31.823 0.010 0.000 0.995 178 V HN 0.560 nan 8.190 nan 0.000 0.424 179 L N 2.964 124.171 121.223 -0.027 0.000 2.333 179 L HA 0.842 5.183 4.340 0.001 0.000 0.263 179 L C 0.720 177.600 176.870 0.017 0.000 1.014 179 L CA -0.104 54.691 54.840 -0.075 0.000 0.820 179 L CB 1.808 43.764 42.059 -0.172 0.000 1.352 179 L HN 0.766 nan 8.230 nan 0.000 0.421 180 G N 0.055 108.903 108.800 0.080 0.000 2.507 180 G HA2 0.449 4.410 3.960 0.001 0.000 0.271 180 G HA3 0.449 4.410 3.960 0.001 0.000 0.271 180 G C 0.728 175.688 174.900 0.100 0.000 1.189 180 G CA 0.181 45.339 45.100 0.097 0.000 0.859 180 G HN 0.857 nan 8.290 nan 0.000 0.542 181 A N 0.264 123.127 122.820 0.072 0.000 2.070 181 A HA 0.013 4.333 4.320 0.001 0.000 0.220 181 A C 1.826 179.449 177.584 0.065 0.000 1.159 181 A CA 1.517 53.590 52.037 0.059 0.000 0.656 181 A CB -0.148 18.878 19.000 0.043 0.000 0.800 181 A HN 0.709 nan 8.150 nan 0.000 0.453 182 E N -1.328 118.916 120.200 0.073 0.000 2.479 182 E HA 0.044 4.394 4.350 0.001 0.000 0.193 182 E C -0.057 176.584 176.600 0.069 0.000 1.049 182 E CA -0.365 56.069 56.400 0.057 0.000 0.870 182 E CB -0.038 29.685 29.700 0.039 0.000 0.944 182 E HN 0.798 nan 8.360 nan 0.000 0.492 183 H N 1.201 120.279 119.070 0.014 0.000 2.964 183 H HA -0.024 4.532 4.556 0.001 0.000 0.328 183 H C -1.583 173.729 175.328 -0.025 0.000 1.030 183 H CA -1.066 54.983 56.048 0.002 0.000 1.445 183 H CB 0.963 30.723 29.762 -0.003 0.000 1.449 183 H HN -0.143 nan 8.280 nan 0.000 0.581 184 P HA -0.251 nan 4.420 nan 0.000 0.219 184 P C 0.815 178.133 177.300 0.030 0.000 1.158 184 P CA 1.350 64.383 63.100 -0.111 0.000 0.895 184 P CB 0.170 31.762 31.700 -0.182 0.000 0.792 185 L N -2.074 119.276 121.223 0.212 0.000 2.612 185 L HA 0.161 4.502 4.340 0.001 0.000 0.230 185 L C 1.992 178.887 176.870 0.042 0.000 1.140 185 L CA 0.435 55.320 54.840 0.074 0.000 0.896 185 L CB -1.255 40.775 42.059 -0.048 0.000 1.065 185 L HN -0.104 nan 8.230 nan 0.000 0.447 186 A N -0.532 122.340 122.820 0.086 0.000 2.119 186 A HA 0.105 4.425 4.320 0.001 0.000 0.216 186 A C 2.349 179.945 177.584 0.019 0.000 1.152 186 A CA 1.026 53.086 52.037 0.038 0.000 0.708 186 A CB -0.671 18.369 19.000 0.067 0.000 0.805 186 A HN 0.396 nan 8.150 nan 0.000 0.460 187 G N -0.329 108.483 108.800 0.020 0.000 2.443 187 G HA2 0.052 4.012 3.960 0.001 0.000 0.219 187 G HA3 0.052 4.012 3.960 0.001 0.000 0.219 187 G C 0.703 175.603 174.900 -0.001 0.000 1.131 187 G CA 0.620 45.725 45.100 0.009 0.000 0.775 187 G HN 0.262 nan 8.290 nan 0.000 0.547 188 V N 2.117 122.026 119.914 -0.009 0.000 2.628 188 V HA -0.069 4.051 4.120 0.001 0.000 0.282 188 V C 0.357 176.441 176.094 -0.016 0.000 0.968 188 V CA -0.033 62.256 62.300 -0.019 0.000 1.171 188 V CB -0.304 31.496 31.823 -0.037 0.000 0.899 188 V HN 0.321 nan 8.190 nan 0.000 0.462 189 D N 4.704 125.097 120.400 -0.011 0.000 2.417 189 D HA 0.460 5.101 4.640 0.001 0.000 0.250 189 D C 0.662 176.954 176.300 -0.012 0.000 1.166 189 D CA 1.832 55.827 54.000 -0.009 0.000 0.881 189 D CB 0.792 41.589 40.800 -0.006 0.000 1.164 189 D HN 0.957 nan 8.370 nan 0.000 0.467 190 G N 3.443 112.236 108.800 -0.011 0.000 2.632 190 G HA2 -0.180 3.781 3.960 0.001 0.000 0.224 190 G HA3 -0.180 3.781 3.960 0.001 0.000 0.224 190 G C -2.486 172.404 174.900 -0.018 0.000 1.341 190 G CA -0.633 44.461 45.100 -0.011 0.000 0.880 190 G HN 0.584 nan 8.290 nan 0.000 0.566 191 P HA 0.480 nan 4.420 nan 0.000 0.274 191 P C 0.299 177.575 177.300 -0.039 0.000 1.237 191 P CA -0.028 63.058 63.100 -0.024 0.000 0.793 191 P CB 1.146 32.837 31.700 -0.015 0.000 0.977 192 V N -0.291 119.589 119.914 -0.056 0.000 2.539 192 V HA 0.550 4.670 4.120 0.001 0.000 0.292 192 V C 0.089 176.138 176.094 -0.075 0.000 1.045 192 V CA -0.932 61.318 62.300 -0.084 0.000 0.945 192 V CB 1.093 32.833 31.823 -0.139 0.000 0.993 192 V HN 0.430 nan 8.190 nan 0.000 0.464 193 R N 3.718 124.173 120.500 -0.076 0.000 2.234 193 R HA 0.455 4.796 4.340 0.001 0.000 0.324 193 R C 0.543 176.785 176.300 -0.097 0.000 1.054 193 R CA -0.651 55.412 56.100 -0.061 0.000 0.912 193 R CB 1.288 31.563 30.300 -0.041 0.000 1.030 193 R HN 0.804 nan 8.270 nan 0.000 0.455 194 L N 2.801 123.988 121.223 -0.059 0.000 2.079 194 L HA -0.242 4.099 4.340 0.001 0.000 0.210 194 L C 2.462 179.264 176.870 -0.113 0.000 1.081 194 L CA 1.830 56.626 54.840 -0.073 0.000 0.752 194 L CB -0.360 41.770 42.059 0.118 0.000 0.896 194 L HN 0.994 nan 8.230 nan 0.000 0.433 195 A N -0.426 122.376 122.820 -0.030 0.000 2.054 195 A HA -0.299 4.021 4.320 0.001 0.000 0.223 195 A C 1.712 179.118 177.584 -0.297 0.000 1.169 195 A CA 2.257 54.190 52.037 -0.174 0.000 0.655 195 A CB -0.612 18.364 19.000 -0.040 0.000 0.812 195 A HN 0.476 nan 8.150 nan 0.000 0.462 196 D N -0.841 119.426 120.400 -0.221 0.000 2.347 196 D HA 0.049 4.689 4.640 0.001 0.000 0.215 196 D C 1.269 177.467 176.300 -0.169 0.000 0.976 196 D CA 0.635 54.533 54.000 -0.169 0.000 0.884 196 D CB -0.033 40.694 40.800 -0.122 0.000 0.915 196 D HN 0.496 nan 8.370 nan 0.000 0.526 197 L N -0.133 120.880 121.223 -0.350 0.000 2.693 197 L HA 0.306 4.646 4.340 0.001 0.000 0.235 197 L C 2.047 178.758 176.870 -0.266 0.000 1.127 197 L CA -0.112 54.514 54.840 -0.357 0.000 0.914 197 L CB 0.240 41.620 42.059 -1.132 0.000 1.193 197 L HN -0.110 nan 8.230 nan 0.000 0.502 198 A N 0.185 122.626 122.820 -0.631 0.000 1.978 198 A HA -0.172 4.148 4.320 0.001 0.000 0.220 198 A C 2.002 179.472 177.584 -0.190 0.000 1.170 198 A CA 1.550 53.052 52.037 -0.891 0.000 0.636 198 A CB -0.110 18.246 19.000 -1.074 0.000 0.810 198 A HN 0.327 nan 8.150 nan 0.000 0.448 199 E N -0.647 119.484 120.200 -0.115 0.000 2.474 199 E HA 0.091 4.441 4.350 0.001 0.000 0.195 199 E C -0.535 176.023 176.600 -0.070 0.000 1.039 199 E CA -0.003 56.346 56.400 -0.085 0.000 0.881 199 E CB -0.015 29.592 29.700 -0.155 0.000 0.970 199 E HN 0.784 nan 8.360 nan 0.000 0.486 200 H N 0.834 120.009 119.070 0.175 0.000 2.481 200 H HA 0.196 4.753 4.556 0.001 0.000 0.339 200 H C -1.867 173.717 175.328 0.426 0.000 1.131 200 H CA -1.578 54.648 56.048 0.296 0.000 1.301 200 H CB 0.754 30.753 29.762 0.394 0.000 1.476 200 H HN -0.051 nan 8.280 nan 0.000 0.529 204 L N 5.621 126.761 121.223 -0.139 0.000 2.264 204 L HA 0.707 5.048 4.340 0.001 0.000 0.289 204 L C -0.447 176.355 176.870 -0.113 0.000 1.044 204 L CA -0.260 54.494 54.840 -0.145 0.000 0.807 204 L CB 1.323 43.309 42.059 -0.122 0.000 1.192 204 L HN 0.676 nan 8.230 nan 0.000 0.425 205 L N 5.315 126.468 121.223 -0.116 0.000 2.407 205 L HA 0.289 4.630 4.340 0.001 0.000 0.282 205 L C -0.381 176.458 176.870 -0.052 0.000 1.110 205 L CA 0.437 55.222 54.840 -0.091 0.000 0.863 205 L CB 0.054 42.056 42.059 -0.095 0.000 1.207 205 L HN 0.654 nan 8.230 nan 0.000 0.454 206 D N 5.252 125.624 120.400 -0.046 0.000 2.518 206 D HA 0.454 5.094 4.640 0.001 0.000 0.230 206 D C -0.804 175.482 176.300 -0.023 0.000 1.138 206 D CA -0.059 53.919 54.000 -0.036 0.000 0.964 206 D CB 0.594 41.371 40.800 -0.037 0.000 1.011 206 D HN 0.592 nan 8.370 nan 0.000 0.517 207 A N 4.149 126.961 122.820 -0.013 0.000 2.943 207 A HA 0.488 4.809 4.320 0.001 0.000 0.327 207 A C -2.619 174.938 177.584 -0.046 0.000 1.141 207 A CA -1.315 50.715 52.037 -0.011 0.000 0.773 207 A CB 0.775 19.803 19.000 0.046 0.000 1.143 207 A HN 0.247 nan 8.150 nan 0.000 0.463 208 P HA 0.045 nan 4.420 nan 0.000 0.263 208 P C -1.894 175.269 177.300 -0.229 0.000 1.175 208 P CA -0.514 62.521 63.100 -0.109 0.000 0.761 208 P CB 0.537 32.178 31.700 -0.098 0.000 0.794 209 P HA 0.021 nan 4.420 nan 0.000 0.249 209 P C 0.828 178.117 177.300 -0.018 0.000 1.229 209 P CA 0.541 63.614 63.100 -0.045 0.000 0.788 209 P CB 0.146 31.863 31.700 0.028 0.000 1.072 210 S N -0.059 115.625 115.700 -0.028 0.000 2.399 210 S HA -0.098 4.372 4.470 0.001 0.000 0.231 210 S C 1.776 176.389 174.600 0.022 0.000 1.022 210 S CA 1.841 60.030 58.200 -0.018 0.000 0.983 210 S CB -0.928 62.273 63.200 0.001 0.000 0.803 210 S HN 0.343 nan 8.310 nan 0.000 0.480 211 T N 2.678 117.228 114.554 -0.006 0.000 2.701 211 T HA -0.054 4.296 4.350 0.001 0.000 0.263 211 T C 1.678 176.364 174.700 -0.024 0.000 1.040 211 T CA 1.274 63.361 62.100 -0.021 0.000 1.147 211 T CB -0.437 68.411 68.868 -0.033 0.000 0.865 211 T HN 0.305 nan 8.240 nan 0.000 0.426 212 N N 0.581 119.272 118.700 -0.015 0.000 2.188 212 N HA -0.092 4.648 4.740 0.001 0.000 0.184 212 N C 1.667 177.165 175.510 -0.020 0.000 1.018 212 N CA 0.834 53.871 53.050 -0.023 0.000 0.858 212 N CB -0.675 37.803 38.487 -0.016 0.000 0.989 212 N HN 0.545 nan 8.380 nan 0.000 0.426 213 H N 0.611 119.641 119.070 -0.065 0.000 2.319 213 H HA 0.006 4.562 4.556 0.001 0.000 0.299 213 H C 0.669 175.960 175.328 -0.063 0.000 1.092 213 H CA 1.289 57.297 56.048 -0.068 0.000 1.302 213 H CB -0.062 29.644 29.762 -0.094 0.000 1.373 213 H HN 0.161 nan 8.280 nan 0.000 0.497 217 V N 0.846 120.589 119.914 -0.286 0.000 2.548 217 V HA -0.120 4.000 4.120 0.001 0.000 0.249 217 V C 2.048 178.023 176.094 -0.199 0.000 1.055 217 V CA 2.027 64.187 62.300 -0.234 0.000 1.065 217 V CB -0.565 31.095 31.823 -0.272 0.000 0.681 217 V HN 0.379 nan 8.190 nan 0.000 0.462 218 C N 0.285 119.418 119.300 -0.278 0.000 2.432 218 C HA -0.058 4.402 4.460 0.001 0.000 0.277 218 C C 2.812 177.504 174.990 -0.497 0.000 1.249 218 C CA 1.590 60.265 59.018 -0.572 0.000 1.725 218 C CB -1.415 25.828 27.740 -0.828 0.000 2.028 218 C HN 0.693 nan 8.230 nan 0.000 0.477 219 R N 1.297 121.605 120.500 -0.321 0.000 2.103 219 R HA -0.223 4.118 4.340 0.001 0.000 0.242 219 R C 2.253 178.478 176.300 -0.123 0.000 1.142 219 R CA 2.229 58.213 56.100 -0.194 0.000 0.960 219 R CB -0.376 29.842 30.300 -0.137 0.000 0.858 219 R HN 0.820 nan 8.270 nan 0.000 0.439 220 E N -0.560 119.571 120.200 -0.116 0.000 2.152 220 E HA -0.112 4.239 4.350 0.001 0.000 0.192 220 E C 1.470 178.058 176.600 -0.021 0.000 0.983 220 E CA 1.078 57.442 56.400 -0.060 0.000 0.818 220 E CB -0.121 29.543 29.700 -0.060 0.000 0.758 220 E HN 0.382 nan 8.360 nan 0.000 0.467 221 A N 0.496 123.307 122.820 -0.014 0.000 2.235 221 A HA 0.300 4.620 4.320 0.001 0.000 0.208 221 A C 1.809 179.506 177.584 0.187 0.000 1.172 221 A CA 0.793 52.889 52.037 0.097 0.000 0.786 221 A CB -0.436 18.680 19.000 0.193 0.000 0.804 221 A HN 0.615 nan 8.150 nan 0.000 0.479 222 G N -2.070 106.798 108.800 0.112 0.000 2.168 222 G HA2 -0.122 3.839 3.960 0.001 0.000 0.197 222 G HA3 -0.122 3.839 3.960 0.001 0.000 0.197 222 G C -0.029 175.004 174.900 0.223 0.000 0.997 222 G CA 0.105 45.290 45.100 0.142 0.000 0.658 222 G HN 1.386 nan 8.290 nan 0.000 0.513 223 F N -1.019 118.943 119.950 0.019 0.000 2.650 223 F HA 0.913 5.441 4.527 0.001 0.000 0.320 223 F C -0.296 175.529 175.800 0.041 0.000 1.091 223 F CA -1.916 56.104 58.000 0.034 0.000 0.962 223 F CB 1.235 40.265 39.000 0.050 0.000 1.363 223 F HN 0.666 nan 8.300 nan 0.000 0.482 224 A N 2.873 125.766 122.820 0.121 0.000 2.258 224 A HA 0.738 5.058 4.320 0.001 0.000 0.316 224 A C -2.691 175.027 177.584 0.224 0.000 1.279 224 A CA -1.693 50.362 52.037 0.030 0.000 0.876 224 A CB -0.114 18.912 19.000 0.044 0.000 1.170 224 A HN 0.607 nan 8.150 nan 0.000 0.520 225 P HA 0.221 nan 4.420 nan 0.000 0.274 225 P C -0.803 176.613 177.300 0.192 0.000 1.231 225 P CA -0.297 63.030 63.100 0.378 0.000 0.790 225 P CB 0.662 32.513 31.700 0.251 0.000 0.951 226 R N 1.170 121.791 120.500 0.202 0.000 2.325 226 R HA 0.300 4.641 4.340 0.001 0.000 0.323 226 R C -0.417 175.882 176.300 -0.002 0.000 1.177 226 R CA -0.574 55.576 56.100 0.082 0.000 1.018 226 R CB -0.016 30.336 30.300 0.087 0.000 1.070 226 R HN 0.257 nan 8.270 nan 0.000 0.495 227 V N 3.324 123.209 119.914 -0.049 0.000 2.372 227 V HA 0.100 4.220 4.120 0.001 0.000 0.261 227 V C 1.188 177.195 176.094 -0.144 0.000 1.055 227 V CA 0.110 62.346 62.300 -0.106 0.000 0.930 227 V CB 0.860 32.627 31.823 -0.093 0.000 1.031 227 V HN 0.900 nan 8.190 nan 0.000 0.479 228 A N 4.584 127.290 122.820 -0.191 0.000 1.970 228 A HA 0.182 4.503 4.320 0.001 0.000 0.216 228 A C 0.461 177.591 177.584 -0.757 0.000 1.170 228 A CA 1.114 52.893 52.037 -0.430 0.000 0.645 228 A CB 0.071 18.872 19.000 -0.333 0.000 0.816 228 A HN 0.672 nan 8.150 nan 0.000 0.447 229 Y N -1.972 118.338 120.300 0.017 0.000 2.513 229 Y HA 0.607 5.158 4.550 0.001 0.000 0.340 229 Y C -0.124 175.771 175.900 -0.008 0.000 1.055 229 Y CA -0.969 57.171 58.100 0.068 0.000 1.020 229 Y CB 1.461 40.073 38.460 0.254 0.000 1.301 229 Y HN 0.219 nan 8.280 nan 0.000 0.453 230 R N 1.072 121.650 120.500 0.130 0.000 2.686 230 R HA 0.834 5.175 4.340 0.001 0.000 0.286 230 R C -1.577 174.711 176.300 -0.020 0.000 0.969 230 R CA -0.423 55.687 56.100 0.016 0.000 0.898 230 R CB 2.216 32.514 30.300 -0.004 0.000 1.183 230 R HN 0.800 nan 8.270 nan 0.000 0.456 231 T N 1.248 115.755 114.554 -0.078 0.000 2.942 231 T HA 0.468 4.819 4.350 0.001 0.000 0.327 231 T C -0.345 174.307 174.700 -0.080 0.000 1.360 231 T CA 0.028 62.059 62.100 -0.115 0.000 1.055 231 T CB 1.656 70.374 68.868 -0.250 0.000 1.261 231 T HN 0.652 nan 8.240 nan 0.000 0.485 232 A N 3.317 126.106 122.820 -0.052 0.000 2.275 232 A HA 0.335 4.655 4.320 0.001 0.000 0.212 232 A C 0.759 178.346 177.584 0.006 0.000 1.201 232 A CA -0.032 51.994 52.037 -0.018 0.000 0.843 232 A CB -0.433 18.563 19.000 -0.007 0.000 0.873 232 A HN 0.629 nan 8.150 nan 0.000 0.492 233 N N -0.579 118.103 118.700 -0.030 0.000 2.426 233 N HA 0.312 5.052 4.740 0.001 0.000 0.257 233 N C 0.206 175.723 175.510 0.012 0.000 1.002 233 N CA -0.723 52.326 53.050 -0.002 0.000 0.942 233 N CB 0.209 38.667 38.487 -0.048 0.000 1.112 233 N HN 0.185 nan 8.380 nan 0.000 0.499 234 F N 2.938 122.848 119.950 -0.067 0.000 2.095 234 F HA -0.156 4.371 4.527 0.001 0.000 0.298 234 F C 2.038 177.766 175.800 -0.120 0.000 1.104 234 F CA 1.590 59.552 58.000 -0.063 0.000 1.232 234 F CB 0.302 39.294 39.000 -0.013 0.000 0.987 234 F HN 0.603 nan 8.300 nan 0.000 0.475 235 E N -0.371 119.867 120.200 0.065 0.000 2.152 235 E HA -0.121 4.229 4.350 0.001 0.000 0.192 235 E C 2.017 178.475 176.600 -0.236 0.000 0.983 235 E CA 1.742 58.042 56.400 -0.167 0.000 0.818 235 E CB -0.515 28.905 29.700 -0.466 0.000 0.758 235 E HN 0.323 nan 8.360 nan 0.000 0.467 236 T N 0.116 114.532 114.554 -0.230 0.000 2.788 236 T HA -0.145 4.205 4.350 0.001 0.000 0.268 236 T C 1.779 176.226 174.700 -0.422 0.000 1.044 236 T CA 1.410 63.299 62.100 -0.352 0.000 1.139 236 T CB -0.438 68.169 68.868 -0.433 0.000 0.867 236 T HN 0.342 nan 8.240 nan 0.000 0.454 237 A N 1.890 124.507 122.820 -0.338 0.000 1.877 237 A HA -0.116 4.205 4.320 0.001 0.000 0.216 237 A C 2.393 179.865 177.584 -0.186 0.000 1.186 237 A CA 1.417 53.282 52.037 -0.285 0.000 0.620 237 A CB -0.495 18.313 19.000 -0.319 0.000 0.822 237 A HN 0.414 nan 8.150 nan 0.000 0.443 238 R N -0.548 119.821 120.500 -0.218 0.000 2.081 238 R HA -0.067 4.273 4.340 0.001 0.000 0.235 238 R C 2.472 178.752 176.300 -0.033 0.000 1.131 238 R CA 1.224 57.249 56.100 -0.125 0.000 0.960 238 R CB -0.471 29.760 30.300 -0.115 0.000 0.856 238 R HN 0.513 nan 8.270 nan 0.000 0.436 239 A N 0.758 123.559 122.820 -0.031 0.000 1.898 239 A HA -0.139 4.182 4.320 0.001 0.000 0.216 239 A C 1.832 179.527 177.584 0.185 0.000 1.181 239 A CA 1.089 53.165 52.037 0.065 0.000 0.620 239 A CB -0.489 18.551 19.000 0.066 0.000 0.819 239 A HN 0.149 nan 8.150 nan 0.000 0.442 240 F N -0.003 119.889 119.950 -0.097 0.000 2.102 240 F HA -0.124 4.404 4.527 0.001 0.000 0.298 240 F C 2.572 178.335 175.800 -0.062 0.000 1.105 240 F CA 0.992 58.923 58.000 -0.116 0.000 1.239 240 F CB -1.006 37.895 39.000 -0.165 0.000 0.991 240 F HN 0.028 nan 8.300 nan 0.000 0.474 241 V N -0.201 119.801 119.914 0.147 0.000 2.343 241 V HA -0.238 3.882 4.120 0.001 0.000 0.247 241 V C 2.674 178.818 176.094 0.083 0.000 1.051 241 V CA 1.985 64.345 62.300 0.100 0.000 1.036 241 V CB -1.502 30.357 31.823 0.059 0.000 0.654 241 V HN 0.452 nan 8.190 nan 0.000 0.451 242 G N -0.212 108.627 108.800 0.065 0.000 2.432 242 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 242 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 242 G C 1.649 176.579 174.900 0.049 0.000 1.135 242 G CA 0.808 45.942 45.100 0.056 0.000 0.767 242 G HN 0.435 nan 8.290 nan 0.000 0.550 243 R N 0.247 120.769 120.500 0.036 0.000 2.276 243 R HA 0.204 4.544 4.340 0.001 0.000 0.203 243 R C 1.672 177.972 176.300 -0.002 0.000 1.017 243 R CA 1.081 57.181 56.100 0.000 0.000 1.010 243 R CB -0.296 29.976 30.300 -0.048 0.000 0.900 243 R HN 0.485 nan 8.270 nan 0.000 0.469 244 G N -0.843 107.978 108.800 0.035 0.000 2.168 244 G HA2 -0.191 3.770 3.960 0.001 0.000 0.197 244 G HA3 -0.191 3.770 3.960 0.001 0.000 0.197 244 G C 0.511 175.453 174.900 0.070 0.000 0.997 244 G CA 0.205 45.344 45.100 0.066 0.000 0.658 244 G HN 0.278 nan 8.290 nan 0.000 0.513 245 L N 0.197 121.435 121.223 0.026 0.000 2.492 245 L HA 0.487 4.828 4.340 0.001 0.000 0.223 245 L C 1.606 178.596 176.870 0.200 0.000 1.132 245 L CA 1.157 56.022 54.840 0.042 0.000 0.850 245 L CB -0.068 41.828 42.059 -0.271 0.000 0.966 245 L HN 0.741 nan 8.230 nan 0.000 0.454 246 G N -1.454 107.466 108.800 0.200 0.000 2.360 246 G HA2 0.082 4.043 3.960 0.001 0.000 0.276 246 G HA3 0.082 4.043 3.960 0.001 0.000 0.276 246 G C -2.191 172.863 174.900 0.255 0.000 1.256 246 G CA -0.483 44.758 45.100 0.234 0.000 0.890 246 G HN 0.039 nan 8.290 nan 0.000 0.486 247 W N -0.095 121.281 121.300 0.126 0.000 2.647 247 W HA 0.822 5.482 4.660 0.001 0.000 0.353 247 W C -0.806 175.723 176.519 0.015 0.000 1.080 247 W CA -0.526 56.809 57.345 -0.018 0.000 1.208 247 W CB 1.216 30.596 29.460 -0.134 0.000 1.396 247 W HN 0.795 nan 8.180 nan 0.000 0.573 248 T N 1.449 116.122 114.554 0.197 0.000 2.831 248 T HA 0.696 5.047 4.350 0.001 0.000 0.287 248 T C -1.286 173.565 174.700 0.251 0.000 1.070 248 T CA -0.667 61.459 62.100 0.043 0.000 1.010 248 T CB 1.498 70.312 68.868 -0.090 0.000 1.264 248 T HN 0.535 nan 8.240 nan 0.000 0.532 249 L N 0.740 122.042 121.223 0.132 0.000 2.386 249 L HA 0.918 5.258 4.340 0.001 0.000 0.271 249 L C -1.573 175.322 176.870 0.042 0.000 0.993 249 L CA -0.763 54.160 54.840 0.138 0.000 0.819 249 L CB 1.555 43.738 42.059 0.208 0.000 1.294 249 L HN 0.465 nan 8.230 nan 0.000 0.414 250 L N 3.060 124.311 121.223 0.045 0.000 2.409 250 L HA 0.445 4.785 4.340 0.001 0.000 0.262 250 L C 0.282 177.222 176.870 0.117 0.000 0.992 250 L CA -0.720 54.144 54.840 0.040 0.000 0.817 250 L CB 2.509 44.532 42.059 -0.060 0.000 1.350 250 L HN 0.667 nan 8.230 nan 0.000 0.411 251 L N 0.711 122.026 121.223 0.154 0.000 2.529 251 L HA 0.253 4.594 4.340 0.001 0.000 0.223 251 L C 0.290 177.278 176.870 0.196 0.000 1.113 251 L CA 0.963 55.857 54.840 0.090 0.000 0.861 251 L CB -0.055 41.919 42.059 -0.142 0.000 1.012 251 L HN 0.716 nan 8.230 nan 0.000 0.461 252 Q N -0.485 119.511 119.800 0.326 0.000 2.484 252 Q HA 0.496 4.837 4.340 0.001 0.000 0.285 252 Q C -0.740 175.459 176.000 0.331 0.000 1.097 252 Q CA -0.715 55.254 55.803 0.277 0.000 0.802 252 Q CB 2.813 31.657 28.738 0.178 0.000 1.444 252 Q HN -0.067 nan 8.270 nan 0.000 0.429 253 R N 1.306 121.929 120.500 0.205 0.000 2.467 253 R HA 0.410 4.750 4.340 0.001 0.000 0.299 253 R C -2.663 173.719 176.300 0.135 0.000 1.120 253 R CA -1.394 54.815 56.100 0.181 0.000 0.940 253 R CB 0.815 31.187 30.300 0.120 0.000 1.161 253 R HN 0.333 nan 8.270 nan 0.000 0.506 254 P HA 0.009 nan 4.420 nan 0.000 0.264 254 P C 0.013 177.362 177.300 0.082 0.000 1.179 254 P CA -0.081 63.084 63.100 0.108 0.000 0.763 254 P CB 0.714 32.498 31.700 0.141 0.000 0.806 255 R N 1.132 121.668 120.500 0.060 0.000 2.120 255 R HA -0.028 4.313 4.340 0.001 0.000 0.234 255 R C 0.037 176.366 176.300 0.049 0.000 1.123 255 R CA 0.876 57.005 56.100 0.048 0.000 0.975 255 R CB 0.007 30.327 30.300 0.033 0.000 0.866 255 R HN 0.285 nan 8.270 nan 0.000 0.446 256 V N 1.667 121.616 119.914 0.058 0.000 2.384 256 V HA 0.092 4.213 4.120 0.001 0.000 0.287 256 V C -0.694 175.439 176.094 0.066 0.000 1.020 256 V CA -0.658 61.676 62.300 0.056 0.000 0.850 256 V CB 1.657 33.513 31.823 0.056 0.000 0.987 256 V HN 0.062 nan 8.190 nan 0.000 0.436 257 D N 3.936 124.370 120.400 0.058 0.000 2.982 257 D HA 0.200 4.841 4.640 0.001 0.000 0.238 257 D C -0.223 176.113 176.300 0.059 0.000 1.168 257 D CA 0.578 54.613 54.000 0.058 0.000 0.947 257 D CB 0.274 41.102 40.800 0.047 0.000 1.147 257 D HN 0.265 nan 8.370 nan 0.000 0.450 258 V N 0.209 120.166 119.914 0.072 0.000 2.841 258 V HA 0.393 4.513 4.120 0.001 0.000 0.310 258 V C 0.610 176.763 176.094 0.099 0.000 1.090 258 V CA -0.939 61.408 62.300 0.078 0.000 0.930 258 V CB 2.380 34.249 31.823 0.076 0.000 1.014 258 V HN 0.271 nan 8.190 nan 0.000 0.425 259 T N -0.039 114.575 114.554 0.099 0.000 2.884 259 T HA 0.397 4.747 4.350 0.001 0.000 0.277 259 T C 0.946 175.778 174.700 0.220 0.000 0.976 259 T CA -0.254 61.909 62.100 0.106 0.000 0.956 259 T CB 0.753 69.662 68.868 0.067 0.000 1.113 259 T HN 0.498 nan 8.240 nan 0.000 0.554 260 Y N 0.170 120.504 120.300 0.057 0.000 2.333 260 Y HA -0.082 4.469 4.550 0.001 0.000 0.290 260 Y C 2.508 178.433 175.900 0.042 0.000 1.144 260 Y CA 0.698 58.827 58.100 0.049 0.000 1.228 260 Y CB 0.005 38.495 38.460 0.051 0.000 0.985 260 Y HN 0.715 nan 8.280 nan 0.000 0.542 261 E N -0.458 119.861 120.200 0.198 0.000 2.502 261 E HA 0.040 4.390 4.350 0.001 0.000 0.194 261 E C 1.404 178.056 176.600 0.087 0.000 1.062 261 E CA 0.428 56.899 56.400 0.118 0.000 0.867 261 E CB 0.095 29.850 29.700 0.091 0.000 0.888 261 E HN 0.555 nan 8.360 nan 0.000 0.510 262 G N 1.509 110.368 108.800 0.098 0.000 2.137 262 G HA2 -0.276 3.684 3.960 0.001 0.000 0.237 262 G HA3 -0.276 3.684 3.960 0.001 0.000 0.237 262 G C 0.044 174.981 174.900 0.061 0.000 1.002 262 G CA -0.078 45.066 45.100 0.072 0.000 0.702 262 G HN 0.158 nan 8.290 nan 0.000 0.515 263 L N 1.158 122.420 121.223 0.065 0.000 2.344 263 L HA 0.573 4.913 4.340 0.001 0.000 0.272 263 L C -1.524 175.378 176.870 0.053 0.000 1.035 263 L CA -2.323 52.549 54.840 0.053 0.000 0.807 263 L CB 1.751 43.840 42.059 0.049 0.000 1.237 263 L HN -0.016 nan 8.230 nan 0.000 0.442 264 P HA 0.278 nan 4.420 nan 0.000 0.281 264 P C -1.105 176.221 177.300 0.044 0.000 1.264 264 P CA -0.385 62.741 63.100 0.044 0.000 0.824 264 P CB 2.277 34.000 31.700 0.038 0.000 1.092 265 V N 0.965 120.903 119.914 0.041 0.000 2.823 265 V HA 0.356 4.476 4.120 0.001 0.000 0.312 265 V C -0.555 175.558 176.094 0.031 0.000 1.072 265 V CA -0.859 61.462 62.300 0.036 0.000 0.937 265 V CB 2.603 34.447 31.823 0.034 0.000 1.013 265 V HN 0.224 nan 8.190 nan 0.000 0.430 266 V N 5.122 125.050 119.914 0.022 0.000 2.407 266 V HA 0.476 4.597 4.120 0.001 0.000 0.291 266 V C -0.399 175.698 176.094 0.005 0.000 1.018 266 V CA -0.610 61.698 62.300 0.014 0.000 0.842 266 V CB 1.702 33.531 31.823 0.010 0.000 0.996 266 V HN 0.543 nan 8.190 nan 0.000 0.426 267 V N 5.957 125.878 119.914 0.012 0.000 2.398 267 V HA 0.520 4.640 4.120 0.001 0.000 0.286 267 V C 0.015 176.113 176.094 0.007 0.000 1.026 267 V CA -0.622 61.688 62.300 0.017 0.000 0.868 267 V CB 1.598 33.442 31.823 0.034 0.000 0.982 267 V HN 0.825 nan 8.190 nan 0.000 0.443 268 K N 5.661 126.060 120.400 -0.002 0.000 2.371 268 K HA 0.569 4.889 4.320 0.001 0.000 0.251 268 K C -2.849 173.749 176.600 -0.003 0.000 0.934 268 K CA -1.850 54.431 56.287 -0.010 0.000 0.798 268 K CB 2.537 35.015 32.500 -0.037 0.000 1.204 268 K HN 0.329 nan 8.250 nan 0.000 0.427 269 P HA 0.200 nan 4.420 nan 0.000 0.272 269 P C -0.606 176.691 177.300 -0.006 0.000 1.223 269 P CA -0.232 62.871 63.100 0.006 0.000 0.784 269 P CB 0.482 32.186 31.700 0.007 0.000 0.923 270 I N 0.991 121.562 120.570 0.002 0.000 2.385 270 I HA 0.617 4.787 4.170 0.001 0.000 0.294 270 I C 0.471 176.586 176.117 -0.002 0.000 0.988 270 I CA -0.334 60.962 61.300 -0.006 0.000 1.265 270 I CB 1.336 39.340 38.000 0.006 0.000 1.388 270 I HN 0.340 nan 8.210 nan 0.000 0.480 271 A N 4.012 126.827 122.820 -0.009 0.000 2.532 271 A HA 0.649 4.969 4.320 0.001 0.000 0.290 271 A C -0.787 176.795 177.584 -0.004 0.000 1.143 271 A CA -0.603 51.432 52.037 -0.004 0.000 0.728 271 A CB 1.048 20.044 19.000 -0.007 0.000 1.317 271 A HN 0.862 nan 8.150 nan 0.000 0.414 272 E N -0.870 119.329 120.200 -0.000 0.000 2.332 272 E HA -0.149 4.201 4.350 0.001 0.000 0.162 272 E C -2.315 174.290 176.600 0.008 0.000 1.637 272 E CA 0.511 56.913 56.400 0.002 0.000 0.654 272 E CB -1.859 27.841 29.700 -0.001 0.000 1.072 272 E HN 0.434 nan 8.360 nan 0.000 0.336 273 P HA 0.194 nan 4.420 nan 0.000 0.281 273 P C -0.324 176.980 177.300 0.007 0.000 1.264 273 P CA -0.647 62.457 63.100 0.006 0.000 0.824 273 P CB 1.058 32.761 31.700 0.005 0.000 1.092 274 K N 2.188 122.593 120.400 0.008 0.000 2.416 274 K HA 0.158 4.479 4.320 0.001 0.000 0.283 274 K C -1.794 174.816 176.600 0.017 0.000 1.037 274 K CA -1.271 55.024 56.287 0.013 0.000 0.995 274 K CB -0.107 32.401 32.500 0.014 0.000 0.938 274 K HN 0.388 nan 8.250 nan 0.000 0.475 275 P HA 0.015 nan 4.420 nan 0.000 0.272 275 P C -0.951 176.380 177.300 0.053 0.000 1.223 275 P CA -0.346 62.772 63.100 0.031 0.000 0.784 275 P CB 0.727 32.451 31.700 0.040 0.000 0.923 276 A N 2.930 125.789 122.820 0.065 0.000 2.540 276 A HA 0.199 4.519 4.320 0.001 0.000 0.239 276 A C 0.706 178.345 177.584 0.093 0.000 1.061 276 A CA 0.128 52.209 52.037 0.074 0.000 0.758 276 A CB -0.633 18.415 19.000 0.080 0.000 0.991 276 A HN 0.537 nan 8.150 nan 0.000 0.502 277 S N 0.355 116.091 115.700 0.060 0.000 2.585 277 S HA 0.395 4.866 4.470 0.001 0.000 0.273 277 S C 0.020 174.638 174.600 0.030 0.000 1.339 277 S CA -0.408 57.820 58.200 0.046 0.000 1.028 277 S CB 0.916 64.139 63.200 0.038 0.000 0.906 277 S HN 0.604 nan 8.310 nan 0.000 0.528 278 V N 1.863 121.777 119.914 0.001 0.000 2.487 278 V HA 0.617 4.737 4.120 0.001 0.000 0.298 278 V C 0.199 176.322 176.094 0.048 0.000 1.028 278 V CA -0.943 61.344 62.300 -0.023 0.000 0.860 278 V CB 1.344 33.052 31.823 -0.192 0.000 0.991 278 V HN 0.996 nan 8.190 nan 0.000 0.427 279 A N 4.668 127.528 122.820 0.068 0.000 2.363 279 A HA 0.674 4.994 4.320 0.001 0.000 0.270 279 A C -0.240 177.429 177.584 0.142 0.000 1.121 279 A CA -0.292 51.798 52.037 0.087 0.000 0.800 279 A CB 0.640 19.677 19.000 0.063 0.000 1.052 279 A HN 0.713 nan 8.150 nan 0.000 0.493 280 V N 3.844 123.833 119.914 0.124 0.000 2.432 280 V HA 0.437 4.557 4.120 0.001 0.000 0.275 280 V C 0.352 176.474 176.094 0.046 0.000 1.043 280 V CA -0.219 62.130 62.300 0.081 0.000 0.925 280 V CB 0.806 32.656 31.823 0.044 0.000 0.985 280 V HN 0.883 nan 8.190 nan 0.000 0.466 281 V N 3.489 123.423 119.914 0.033 0.000 2.815 281 V HA 0.733 4.853 4.120 0.001 0.000 0.314 281 V C -0.235 175.888 176.094 0.047 0.000 1.064 281 V CA -0.948 61.379 62.300 0.045 0.000 0.952 281 V CB 1.941 33.796 31.823 0.053 0.000 1.020 281 V HN 0.542 nan 8.190 nan 0.000 0.439 282 V N 3.480 123.454 119.914 0.100 0.000 2.498 282 V HA 0.817 4.938 4.120 0.001 0.000 0.279 282 V C 0.501 176.724 176.094 0.216 0.000 1.048 282 V CA 0.695 63.098 62.300 0.172 0.000 0.967 282 V CB 0.680 32.644 31.823 0.234 0.000 0.988 282 V HN 1.642 nan 8.190 nan 0.000 0.473 283 A N 6.749 129.665 122.820 0.161 0.000 2.413 283 A HA 1.005 5.325 4.320 0.001 0.000 0.307 283 A C -1.233 176.403 177.584 0.086 0.000 1.087 283 A CA -0.564 51.493 52.037 0.033 0.000 0.750 283 A CB 1.418 20.415 19.000 -0.006 0.000 1.296 283 A HN 1.513 nan 8.150 nan 0.000 0.423 284 W N 0.206 121.366 121.300 -0.233 0.000 3.074 284 W HA 0.616 5.277 4.660 0.001 0.000 0.332 284 W C -0.975 175.393 176.519 -0.252 0.000 1.253 284 W CA -0.648 56.520 57.345 -0.295 0.000 1.180 284 W CB 0.706 30.076 29.460 -0.150 0.000 1.445 284 W HN 0.793 nan 8.180 nan 0.000 0.573 285 H N 2.511 121.473 119.070 -0.180 0.000 2.690 285 H HA 0.108 4.664 4.556 0.001 0.000 0.314 285 H C 1.164 176.512 175.328 0.034 0.000 1.069 285 H CA 0.928 56.904 56.048 -0.119 0.000 1.436 285 H CB 1.808 31.530 29.762 -0.066 0.000 1.462 285 H HN 0.887 nan 8.280 nan 0.000 0.511 286 Q N 2.641 122.429 119.800 -0.020 0.000 2.250 286 Q HA -0.218 4.122 4.340 0.001 0.000 0.215 286 Q C 0.869 177.004 176.000 0.224 0.000 1.002 286 Q CA 2.208 58.052 55.803 0.068 0.000 0.910 286 Q CB 0.304 29.035 28.738 -0.011 0.000 0.939 286 Q HN 0.717 nan 8.270 nan 0.000 0.416 287 E N -1.156 119.288 120.200 0.407 0.000 2.476 287 E HA 0.185 4.535 4.350 0.001 0.000 0.199 287 E C -0.087 176.616 176.600 0.171 0.000 1.021 287 E CA 0.200 56.759 56.400 0.266 0.000 0.907 287 E CB 0.517 30.379 29.700 0.270 0.000 0.974 287 E HN 0.245 nan 8.360 nan 0.000 0.489 288 A N 1.601 124.543 122.820 0.203 0.000 2.498 288 A HA 0.153 4.473 4.320 0.001 0.000 0.239 288 A C 0.350 177.987 177.584 0.087 0.000 1.068 288 A CA 0.226 52.325 52.037 0.102 0.000 0.766 288 A CB 0.139 19.212 19.000 0.122 0.000 1.003 288 A HN -0.067 nan 8.150 nan 0.000 0.497 289 T N 4.155 118.726 114.554 0.029 0.000 2.794 289 T HA 0.362 4.712 4.350 0.001 0.000 0.304 289 T C 0.264 174.951 174.700 -0.022 0.000 0.973 289 T CA 0.031 62.137 62.100 0.010 0.000 0.972 289 T CB -0.463 68.404 68.868 -0.002 0.000 0.952 289 T HN 0.437 nan 8.240 nan 0.000 0.509 290 L N 3.489 124.686 121.223 -0.043 0.000 2.490 290 L HA 0.167 4.508 4.340 0.001 0.000 0.274 290 L C 1.362 178.173 176.870 -0.099 0.000 1.201 290 L CA -0.318 54.456 54.840 -0.111 0.000 0.869 290 L CB 0.370 42.299 42.059 -0.216 0.000 1.123 290 L HN 0.651 nan 8.230 nan 0.000 0.484 291 S N 3.558 119.193 115.700 -0.108 0.000 2.645 291 S HA 0.283 4.753 4.470 0.001 0.000 0.266 291 S C 1.100 175.641 174.600 -0.098 0.000 1.258 291 S CA -0.732 57.414 58.200 -0.089 0.000 0.990 291 S CB 1.211 64.360 63.200 -0.085 0.000 0.967 291 S HN 0.601 nan 8.310 nan 0.000 0.556 292 R N 0.130 120.583 120.500 -0.078 0.000 2.096 292 R HA -0.062 4.278 4.340 0.001 0.000 0.235 292 R C 2.214 178.458 176.300 -0.092 0.000 1.127 292 R CA 1.566 57.620 56.100 -0.077 0.000 0.968 292 R CB -1.173 29.092 30.300 -0.059 0.000 0.861 292 R HN 0.731 nan 8.270 nan 0.000 0.440 293 V N -1.597 118.265 119.914 -0.086 0.000 2.548 293 V HA 0.001 4.121 4.120 0.001 0.000 0.249 293 V C 2.380 178.432 176.094 -0.069 0.000 1.055 293 V CA 1.494 63.755 62.300 -0.066 0.000 1.065 293 V CB -0.881 30.925 31.823 -0.028 0.000 0.681 293 V HN 0.200 nan 8.190 nan 0.000 0.462 294 A N 0.651 123.395 122.820 -0.127 0.000 1.873 294 A HA -0.162 4.158 4.320 0.001 0.000 0.215 294 A C 2.467 179.947 177.584 -0.173 0.000 1.186 294 A CA 2.015 53.942 52.037 -0.182 0.000 0.616 294 A CB -0.651 18.219 19.000 -0.217 0.000 0.823 294 A HN 0.505 nan 8.150 nan 0.000 0.442 295 R N -0.587 119.801 120.500 -0.187 0.000 2.091 295 R HA -0.112 4.228 4.340 0.001 0.000 0.238 295 R C 2.381 178.624 176.300 -0.095 0.000 1.136 295 R CA 1.446 57.431 56.100 -0.192 0.000 0.959 295 R CB -0.420 29.786 30.300 -0.156 0.000 0.856 295 R HN 0.495 nan 8.270 nan 0.000 0.437 296 A N -0.054 122.730 122.820 -0.060 0.000 1.940 296 A HA -0.213 4.107 4.320 0.001 0.000 0.219 296 A C 1.989 179.654 177.584 0.136 0.000 1.176 296 A CA 1.345 53.377 52.037 -0.008 0.000 0.631 296 A CB -0.737 18.117 19.000 -0.244 0.000 0.814 296 A HN 0.484 nan 8.150 nan 0.000 0.446 297 F N 0.537 120.405 119.950 -0.137 0.000 2.075 297 F HA -0.154 4.374 4.527 0.001 0.000 0.297 297 F C 1.988 177.714 175.800 -0.123 0.000 1.113 297 F CA 1.900 59.686 58.000 -0.357 0.000 1.218 297 F CB -0.222 38.336 39.000 -0.737 0.000 0.984 297 F HN 0.178 nan 8.300 nan 0.000 0.472 298 I N 0.260 120.818 120.570 -0.022 0.000 2.163 298 I HA -0.324 3.847 4.170 0.001 0.000 0.243 298 I C 2.489 178.558 176.117 -0.079 0.000 1.085 298 I CA 1.554 62.798 61.300 -0.093 0.000 1.347 298 I CB -0.503 37.325 38.000 -0.287 0.000 1.044 298 I HN 0.084 nan 8.210 nan 0.000 0.408 299 R N -0.190 120.292 120.500 -0.030 0.000 2.092 299 R HA -0.159 4.182 4.340 0.001 0.000 0.231 299 R C 2.326 178.657 176.300 0.051 0.000 1.119 299 R CA 1.516 57.627 56.100 0.019 0.000 0.970 299 R CB -0.461 29.869 30.300 0.050 0.000 0.864 299 R HN 0.279 nan 8.270 nan 0.000 0.440 300 F N 1.292 121.221 119.950 -0.035 0.000 2.163 300 F HA -0.152 4.376 4.527 0.001 0.000 0.297 300 F C 2.032 177.770 175.800 -0.103 0.000 1.094 300 F CA 1.235 59.243 58.000 0.013 0.000 1.290 300 F CB 0.001 39.136 39.000 0.224 0.000 1.017 300 F HN -0.174 nan 8.300 nan 0.000 0.483 301 V N -1.977 117.815 119.914 -0.203 0.000 3.306 301 V HA 0.012 4.133 4.120 0.001 0.000 0.264 301 V C 1.493 177.474 176.094 -0.188 0.000 1.149 301 V CA 1.536 63.668 62.300 -0.280 0.000 1.143 301 V CB -1.404 30.188 31.823 -0.386 0.000 0.767 301 V HN 0.488 nan 8.190 nan 0.000 0.476 302 T N -1.980 112.494 114.554 -0.133 0.000 3.145 302 T HA 0.667 5.017 4.350 0.001 0.000 0.255 302 T C 0.701 175.353 174.700 -0.080 0.000 1.039 302 T CA 0.389 62.446 62.100 -0.072 0.000 0.928 302 T CB 0.067 68.930 68.868 -0.008 0.000 1.029 302 T HN 0.831 nan 8.240 nan 0.000 0.554 303 A N 0.000 122.735 122.820 -0.141 0.000 2.254 303 A HA 0.000 4.320 4.320 0.001 0.000 0.244 303 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 303 A CB 0.000 18.891 19.000 -0.181 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486