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_L 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 0.000 175.949 176.094 -0.241 0.000 1.182 99 V CA 0.000 62.098 62.300 -0.337 0.000 1.235 99 V CB 0.000 31.417 31.823 -0.677 0.000 1.184 100 A N 4.061 126.783 122.820 -0.163 0.000 2.574 100 A HA 1.119 5.439 4.320 0.000 0.000 0.297 100 A C 0.100 177.642 177.584 -0.071 0.000 1.062 100 A CA 0.098 52.077 52.037 -0.097 0.000 0.686 100 A CB 1.434 20.393 19.000 -0.069 0.000 1.285 100 A HN 3.031 nan 8.150 nan 0.000 0.403 101 G N 0.661 109.434 108.800 -0.045 0.000 2.381 101 G HA2 0.337 4.297 3.960 0.000 0.000 0.672 101 G HA3 0.337 4.297 3.960 0.000 0.000 0.672 101 G C -3.488 171.404 174.900 -0.012 0.000 1.324 101 G CA -0.220 44.862 45.100 -0.031 0.000 0.975 101 G HN 0.916 nan 8.290 nan 0.000 0.593 102 P HA 0.662 nan 4.420 nan 0.000 0.281 102 P C -0.579 176.703 177.300 -0.031 0.000 1.249 102 P CA -0.367 62.724 63.100 -0.014 0.000 0.810 102 P CB 1.972 33.658 31.700 -0.022 0.000 1.008 103 I N 0.612 121.156 120.570 -0.044 0.000 2.692 103 I HA 0.570 4.740 4.170 0.000 0.000 0.293 103 I C -1.559 174.482 176.117 -0.127 0.000 1.200 103 I CA -1.057 60.177 61.300 -0.110 0.000 1.036 103 I CB 2.122 40.024 38.000 -0.164 0.000 1.258 103 I HN 0.379 nan 8.210 nan 0.000 0.421 104 A N 7.315 130.045 122.820 -0.151 0.000 2.271 104 A HA 0.730 5.050 4.320 0.000 0.000 0.317 104 A C -1.258 176.204 177.584 -0.202 0.000 1.245 104 A CA -0.434 51.520 52.037 -0.138 0.000 0.857 104 A CB 1.145 20.083 19.000 -0.103 0.000 1.175 104 A HN 0.432 nan 8.150 nan 0.000 0.512 105 V N 2.616 122.417 119.914 -0.189 0.000 2.417 105 V HA 0.739 4.859 4.120 0.000 0.000 0.291 105 V C 0.786 176.802 176.094 -0.131 0.000 1.024 105 V CA 0.044 62.212 62.300 -0.220 0.000 0.861 105 V CB 1.574 33.217 31.823 -0.300 0.000 0.985 105 V HN 1.117 nan 8.190 nan 0.000 0.436 106 G N 2.240 110.949 108.800 -0.152 0.000 2.600 106 G HA2 0.790 4.750 3.960 0.000 0.000 0.303 106 G HA3 0.790 4.750 3.960 0.000 0.000 0.303 106 G C -0.725 174.101 174.900 -0.123 0.000 1.253 106 G CA -0.275 44.716 45.100 -0.181 0.000 0.974 106 G HN 1.244 nan 8.290 nan 0.000 0.483 107 C N -2.042 117.184 119.300 -0.124 0.000 3.306 107 C HA 0.721 5.181 4.460 0.000 0.000 0.335 107 C C -1.348 173.645 174.990 0.005 0.000 1.382 107 C CA -1.622 57.333 59.018 -0.106 0.000 1.254 107 C CB 0.158 27.908 27.740 0.016 0.000 1.555 107 C HN 0.654 nan 8.230 nan 0.000 0.463 108 Y N 1.235 121.527 120.300 -0.012 0.000 2.397 108 Y HA 0.343 4.893 4.550 0.000 0.000 0.335 108 Y C -1.409 174.501 175.900 0.017 0.000 1.213 108 Y CA -1.665 56.439 58.100 0.008 0.000 1.391 108 Y CB -0.211 38.264 38.460 0.025 0.000 1.293 108 Y HN 0.497 nan 8.280 nan 0.000 0.557 109 P HA -0.246 nan 4.420 nan 0.000 0.216 109 P C 1.151 178.519 177.300 0.112 0.000 1.150 109 P CA 2.734 65.920 63.100 0.143 0.000 0.843 109 P CB 0.138 31.908 31.700 0.115 0.000 0.787 110 A N -1.237 121.661 122.820 0.131 0.000 2.070 110 A HA -0.118 4.202 4.320 0.000 0.000 0.220 110 A C 2.033 179.545 177.584 -0.121 0.000 1.159 110 A CA 1.290 53.330 52.037 0.006 0.000 0.656 110 A CB -1.403 17.718 19.000 0.201 0.000 0.800 110 A HN 0.181 nan 8.150 nan 0.000 0.453 111 L N -1.568 119.628 121.223 -0.045 0.000 2.513 111 L HA 0.123 4.463 4.340 0.000 0.000 0.222 111 L C 2.581 179.442 176.870 -0.016 0.000 1.096 111 L CA 0.411 55.193 54.840 -0.097 0.000 0.857 111 L CB -0.315 41.648 42.059 -0.159 0.000 1.026 111 L HN 0.429 nan 8.230 nan 0.000 0.469 112 G N 1.705 110.544 108.800 0.064 0.000 2.446 112 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 112 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 112 G C -0.826 174.093 174.900 0.033 0.000 1.168 112 G CA 0.785 45.977 45.100 0.153 0.000 0.771 112 G HN 0.315 nan 8.290 nan 0.000 0.551 113 P HA 0.058 nan 4.420 nan 0.000 0.226 113 P C 2.002 179.273 177.300 -0.049 0.000 1.161 113 P CA 1.809 64.894 63.100 -0.025 0.000 0.804 113 P CB 0.127 31.812 31.700 -0.025 0.000 0.829 114 T N -3.769 110.739 114.554 -0.078 0.000 3.010 114 T HA 0.098 4.448 4.350 0.000 0.000 0.252 114 T C 1.572 176.243 174.700 -0.048 0.000 1.047 114 T CA 0.708 62.763 62.100 -0.076 0.000 1.140 114 T CB -0.431 68.364 68.868 -0.122 0.000 0.885 114 T HN -0.157 nan 8.240 nan 0.000 0.464 115 I N 0.133 120.676 120.570 -0.045 0.000 3.443 115 I HA 0.304 4.474 4.170 0.000 0.000 0.277 115 I C 2.158 178.270 176.117 -0.008 0.000 1.169 115 I CA 0.099 61.382 61.300 -0.027 0.000 1.419 115 I CB -0.748 37.227 38.000 -0.041 0.000 1.331 115 I HN 0.165 nan 8.210 nan 0.000 0.458 116 L N 1.525 122.742 121.223 -0.010 0.000 2.156 116 L HA -0.046 4.294 4.340 0.000 0.000 0.208 116 L C -0.145 176.695 176.870 -0.050 0.000 1.095 116 L CA 1.827 56.659 54.840 -0.013 0.000 0.770 116 L CB -2.254 39.780 42.059 -0.041 0.000 0.914 116 L HN 0.145 nan 8.230 nan 0.000 0.439 117 P HA -0.072 nan 4.420 nan 0.000 0.215 117 P C 1.171 178.494 177.300 0.038 0.000 1.157 117 P CA 0.749 63.821 63.100 -0.047 0.000 0.859 117 P CB -0.042 31.623 31.700 -0.058 0.000 0.786 121 Y N 1.135 121.486 120.300 0.085 0.000 2.184 121 Y HA 0.088 4.638 4.550 0.000 0.000 0.290 121 Y C 2.261 178.204 175.900 0.072 0.000 1.129 121 Y CA 2.324 60.458 58.100 0.056 0.000 1.144 121 Y CB 0.036 38.511 38.460 0.025 0.000 0.995 121 Y HN 0.115 nan 8.280 nan 0.000 0.513 122 A N -0.063 122.899 122.820 0.238 0.000 1.902 122 A HA -0.192 4.128 4.320 0.000 0.000 0.217 122 A C 2.150 179.726 177.584 -0.014 0.000 1.181 122 A CA 1.553 53.717 52.037 0.212 0.000 0.623 122 A CB -1.488 17.764 19.000 0.420 0.000 0.818 122 A HN 0.634 nan 8.150 nan 0.000 0.443 123 F N 1.925 121.758 119.950 -0.194 0.000 2.075 123 F HA -0.188 4.339 4.527 0.000 0.000 0.297 123 F C 2.758 178.337 175.800 -0.369 0.000 1.113 123 F CA 2.494 60.136 58.000 -0.597 0.000 1.218 123 F CB -0.639 38.248 39.000 -0.189 0.000 0.984 123 F HN 0.330 nan 8.300 nan 0.000 0.472 124 T N -1.582 112.885 114.554 -0.146 0.000 2.995 124 T HA 0.025 4.375 4.350 0.000 0.000 0.269 124 T C 2.023 176.511 174.700 -0.354 0.000 1.091 124 T CA 0.770 62.728 62.100 -0.237 0.000 1.128 124 T CB -0.853 67.977 68.868 -0.063 0.000 0.891 124 T HN 0.273 nan 8.240 nan 0.000 0.492 125 A N 1.569 124.119 122.820 -0.451 0.000 1.897 125 A HA 0.054 4.374 4.320 0.000 0.000 0.215 125 A C 2.305 179.645 177.584 -0.406 0.000 1.181 125 A CA 1.573 53.340 52.037 -0.449 0.000 0.620 125 A CB -0.697 17.965 19.000 -0.563 0.000 0.821 125 A HN 0.507 nan 8.150 nan 0.000 0.443 126 E N -0.744 119.125 120.200 -0.551 0.000 2.072 126 E HA -0.109 4.241 4.350 0.000 0.000 0.191 126 E C -0.299 175.812 176.600 -0.815 0.000 0.985 126 E CA 1.068 57.013 56.400 -0.759 0.000 0.801 126 E CB -0.240 28.751 29.700 -1.181 0.000 0.750 126 E HN 0.684 nan 8.360 nan 0.000 0.452 127 Y N -0.841 119.130 120.300 -0.550 0.000 2.837 127 Y HA 0.299 4.849 4.550 0.000 0.000 0.356 127 Y C -1.937 173.734 175.900 -0.381 0.000 1.035 127 Y CA -2.338 55.466 58.100 -0.492 0.000 1.165 127 Y CB 1.577 39.591 38.460 -0.745 0.000 1.147 127 Y HN 0.083 nan 8.280 nan 0.000 0.628 128 P HA -0.133 nan 4.420 nan 0.000 0.223 128 P C 0.918 178.169 177.300 -0.081 0.000 1.144 128 P CA 1.388 64.416 63.100 -0.121 0.000 0.783 128 P CB 0.237 31.875 31.700 -0.103 0.000 0.771 129 R N -1.177 119.282 120.500 -0.068 0.000 2.334 129 R HA 0.312 4.652 4.340 0.000 0.000 0.216 129 R C 0.590 176.858 176.300 -0.053 0.000 0.905 129 R CA -0.208 55.860 56.100 -0.054 0.000 1.064 129 R CB 0.095 30.367 30.300 -0.046 0.000 1.046 129 R HN 0.060 nan 8.270 nan 0.000 0.508 130 A N 1.332 124.109 122.820 -0.072 0.000 2.409 130 A HA 0.263 4.583 4.320 0.000 0.000 0.267 130 A C -0.090 177.512 177.584 0.030 0.000 1.127 130 A CA -0.295 51.729 52.037 -0.022 0.000 0.795 130 A CB 0.344 19.315 19.000 -0.048 0.000 1.061 130 A HN 0.229 nan 8.150 nan 0.000 0.502 131 S N 2.296 118.020 115.700 0.040 0.000 2.461 131 S HA 0.429 4.899 4.470 0.000 0.000 0.322 131 S C -0.148 174.489 174.600 0.062 0.000 1.063 131 S CA -0.584 57.642 58.200 0.043 0.000 1.120 131 S CB 0.834 64.045 63.200 0.018 0.000 0.968 131 S HN 1.521 nan 8.310 nan 0.000 0.467 132 V N 2.182 122.152 119.914 0.093 0.000 2.432 132 V HA 0.406 4.526 4.120 0.000 0.000 0.271 132 V C 0.094 176.229 176.094 0.069 0.000 1.046 132 V CA -0.478 61.868 62.300 0.076 0.000 0.945 132 V CB 0.906 32.791 31.823 0.105 0.000 0.992 132 V HN 0.973 nan 8.190 nan 0.000 0.471 133 E N 6.307 126.527 120.200 0.033 0.000 2.167 133 E HA 0.354 4.704 4.350 0.000 0.000 0.284 133 E C -1.332 175.314 176.600 0.077 0.000 1.016 133 E CA -0.711 55.715 56.400 0.044 0.000 0.817 133 E CB 1.044 30.742 29.700 -0.003 0.000 1.080 133 E HN 0.790 nan 8.360 nan 0.000 0.397 134 F N 4.944 124.874 119.950 -0.033 0.000 2.458 134 F HA 0.536 5.063 4.527 0.000 0.000 0.336 134 F C -0.904 174.882 175.800 -0.023 0.000 1.114 134 F CA -0.695 57.283 58.000 -0.036 0.000 0.987 134 F CB 1.069 40.063 39.000 -0.010 0.000 1.130 134 F HN 0.387 nan 8.300 nan 0.000 0.458 135 R N 5.295 125.240 120.500 -0.924 0.000 2.574 135 R HA 0.271 4.611 4.340 0.000 0.000 0.288 135 R C -1.266 174.525 176.300 -0.848 0.000 1.004 135 R CA -0.945 54.706 56.100 -0.750 0.000 0.895 135 R CB 2.438 32.538 30.300 -0.333 0.000 1.191 135 R HN 0.784 nan 8.270 nan 0.000 0.444 136 E N 2.861 122.690 120.200 -0.617 0.000 2.191 136 E HA 0.440 4.790 4.350 0.000 0.000 0.274 136 E C -1.147 175.390 176.600 -0.105 0.000 0.948 136 E CA -0.594 55.637 56.400 -0.282 0.000 0.802 136 E CB 2.168 31.792 29.700 -0.128 0.000 1.137 136 E HN 0.360 nan 8.360 nan 0.000 0.397 137 D N 1.156 121.561 120.400 0.009 0.000 2.639 137 D HA 0.168 4.808 4.640 0.000 0.000 0.271 137 D C -0.774 175.608 176.300 0.137 0.000 1.254 137 D CA -0.236 53.796 54.000 0.052 0.000 0.810 137 D CB 2.197 43.010 40.800 0.022 0.000 1.351 137 D HN 0.619 nan 8.370 nan 0.000 0.427 138 T N -1.342 113.253 114.554 0.067 0.000 2.795 138 T HA 0.015 4.365 4.350 0.000 0.000 0.314 138 T C 1.346 176.069 174.700 0.039 0.000 1.069 138 T CA 0.234 62.341 62.100 0.012 0.000 1.071 138 T CB 0.885 69.744 68.868 -0.015 0.000 0.988 138 T HN 0.492 nan 8.240 nan 0.000 0.543 139 Q N 1.081 120.797 119.800 -0.141 0.000 2.012 139 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 139 Q C 1.921 177.979 176.000 0.097 0.000 1.009 139 Q CA 2.439 58.201 55.803 -0.068 0.000 0.866 139 Q CB -0.240 28.389 28.738 -0.181 0.000 0.945 139 Q HN 0.782 nan 8.270 nan 0.000 0.414 140 N N -0.329 118.390 118.700 0.032 0.000 2.300 140 N HA -0.049 4.691 4.740 0.000 0.000 0.179 140 N C 1.733 177.281 175.510 0.064 0.000 1.016 140 N CA 0.867 53.941 53.050 0.040 0.000 0.876 140 N CB -0.129 38.361 38.487 0.004 0.000 0.979 140 N HN 0.271 nan 8.380 nan 0.000 0.432 141 R N 0.336 120.872 120.500 0.059 0.000 2.092 141 R HA 0.017 4.357 4.340 0.000 0.000 0.231 141 R C 1.932 178.280 176.300 0.081 0.000 1.119 141 R CA 0.565 56.697 56.100 0.053 0.000 0.970 141 R CB -0.300 30.019 30.300 0.032 0.000 0.864 141 R HN 0.057 nan 8.270 nan 0.000 0.440 142 L N 1.137 122.442 121.223 0.138 0.000 2.093 142 L HA -0.103 4.237 4.340 0.000 0.000 0.208 142 L C 2.447 179.439 176.870 0.204 0.000 1.085 142 L CA 1.591 56.528 54.840 0.161 0.000 0.755 142 L CB -0.351 41.870 42.059 0.270 0.000 0.904 142 L HN 0.024 nan 8.230 nan 0.000 0.435 143 R N -1.553 119.117 120.500 0.284 0.000 2.075 143 R HA -0.137 4.203 4.340 0.000 0.000 0.232 143 R C 1.977 178.399 176.300 0.204 0.000 1.126 143 R CA 1.858 58.194 56.100 0.393 0.000 0.963 143 R CB -0.289 30.158 30.300 0.245 0.000 0.858 143 R HN 0.319 nan 8.270 nan 0.000 0.435 144 T N 0.773 115.392 114.554 0.109 0.000 2.777 144 T HA -0.131 4.219 4.350 0.000 0.000 0.266 144 T C 1.710 176.429 174.700 0.030 0.000 1.040 144 T CA 1.403 63.535 62.100 0.053 0.000 1.141 144 T CB -0.084 68.805 68.868 0.036 0.000 0.868 144 T HN 0.400 nan 8.240 nan 0.000 0.444 145 Q N -0.038 119.778 119.800 0.026 0.000 2.123 145 Q HA 0.061 4.401 4.340 0.000 0.000 0.199 145 Q C 2.234 178.213 176.000 -0.034 0.000 0.966 145 Q CA 0.761 56.560 55.803 -0.007 0.000 0.845 145 Q CB -0.203 28.525 28.738 -0.017 0.000 0.907 145 Q HN 0.289 nan 8.270 nan 0.000 0.439 146 L N 1.059 122.252 121.223 -0.051 0.000 2.056 146 L HA -0.141 4.199 4.340 0.000 0.000 0.207 146 L C 1.758 178.555 176.870 -0.122 0.000 1.078 146 L CA 1.817 56.571 54.840 -0.143 0.000 0.749 146 L CB -0.141 41.719 42.059 -0.331 0.000 0.901 146 L HN 0.129 nan 8.230 nan 0.000 0.433 147 E N -0.950 119.178 120.200 -0.120 0.000 2.152 147 E HA -0.088 4.262 4.350 0.000 0.000 0.192 147 E C 1.887 178.480 176.600 -0.011 0.000 0.983 147 E CA 0.822 57.097 56.400 -0.209 0.000 0.818 147 E CB -0.326 29.235 29.700 -0.231 0.000 0.758 147 E HN 0.632 nan 8.360 nan 0.000 0.467 148 G N -0.040 108.759 108.800 -0.002 0.000 2.920 148 G HA2 0.097 4.057 3.960 0.000 0.000 0.208 148 G HA3 0.097 4.057 3.960 0.000 0.000 0.208 148 G C 1.069 175.980 174.900 0.018 0.000 1.159 148 G CA 0.334 45.445 45.100 0.018 0.000 0.784 148 G HN 0.392 nan 8.290 nan 0.000 0.535 149 G N -0.149 108.660 108.800 0.014 0.000 2.157 149 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 149 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 149 G C 0.914 175.802 174.900 -0.020 0.000 0.979 149 G CA 0.488 45.590 45.100 0.004 0.000 0.650 149 G HN 0.405 nan 8.290 nan 0.000 0.529 150 E N -0.582 119.601 120.200 -0.029 0.000 2.318 150 E HA 0.247 4.597 4.350 0.000 0.000 0.193 150 E C 1.222 177.785 176.600 -0.061 0.000 0.998 150 E CA 0.512 56.889 56.400 -0.039 0.000 0.859 150 E CB 0.338 30.018 29.700 -0.033 0.000 0.812 150 E HN 0.618 nan 8.360 nan 0.000 0.492 151 L N 0.584 121.761 121.223 -0.076 0.000 2.341 151 L HA 0.272 4.612 4.340 0.000 0.000 0.267 151 L C 0.704 177.508 176.870 -0.111 0.000 1.009 151 L CA -0.718 54.057 54.840 -0.107 0.000 0.819 151 L CB 1.853 43.835 42.059 -0.128 0.000 1.323 151 L HN -0.247 nan 8.230 nan 0.000 0.425 152 D N 0.444 120.762 120.400 -0.138 0.000 2.201 152 D HA 0.053 4.693 4.640 0.000 0.000 0.209 152 D C 0.313 176.533 176.300 -0.133 0.000 0.961 152 D CA 1.178 55.096 54.000 -0.138 0.000 0.861 152 D CB 0.682 41.379 40.800 -0.172 0.000 0.997 152 D HN 0.280 nan 8.370 nan 0.000 0.486 153 V N -2.710 117.099 119.914 -0.175 0.000 3.130 153 V HA 0.907 5.027 4.120 0.000 0.000 0.310 153 V C -1.318 174.686 176.094 -0.150 0.000 1.158 153 V CA -1.270 60.963 62.300 -0.113 0.000 1.029 153 V CB 1.978 33.755 31.823 -0.077 0.000 1.057 153 V HN 0.082 nan 8.190 nan 0.000 0.436 154 A N 2.521 125.270 122.820 -0.119 0.000 2.449 154 A HA 0.893 5.213 4.320 0.000 0.000 0.302 154 A C -1.344 176.178 177.584 -0.103 0.000 1.048 154 A CA -0.578 51.367 52.037 -0.152 0.000 0.708 154 A CB 1.581 20.441 19.000 -0.233 0.000 1.274 154 A HN 0.855 nan 8.150 nan 0.000 0.410 155 I N 2.783 123.281 120.570 -0.120 0.000 2.312 155 I HA 0.537 4.707 4.170 0.000 0.000 0.290 155 I C 0.215 176.131 176.117 -0.336 0.000 1.008 155 I CA -0.824 60.405 61.300 -0.118 0.000 1.226 155 I CB 0.448 38.425 38.000 -0.039 0.000 1.371 155 I HN 0.590 nan 8.210 nan 0.000 0.468 156 V N 3.796 123.502 119.914 -0.347 0.000 3.130 156 V HA 0.589 4.709 4.120 0.000 0.000 0.310 156 V C -0.927 175.024 176.094 -0.238 0.000 1.158 156 V CA -1.068 60.878 62.300 -0.590 0.000 1.029 156 V CB 1.841 33.394 31.823 -0.450 0.000 1.057 156 V HN 0.416 nan 8.190 nan 0.000 0.436 157 Y N 0.478 120.832 120.300 0.089 0.000 2.411 157 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 157 Y C 0.861 176.820 175.900 0.099 0.000 1.186 157 Y CA 0.286 58.460 58.100 0.123 0.000 1.381 157 Y CB 0.507 39.076 38.460 0.181 0.000 1.273 157 Y HN 0.874 nan 8.280 nan 0.000 0.546 158 D N 3.838 124.371 120.400 0.220 0.000 2.608 158 D HA 0.247 4.887 4.640 0.000 0.000 0.224 158 D C -1.354 175.004 176.300 0.096 0.000 1.123 158 D CA 0.306 54.383 54.000 0.129 0.000 1.030 158 D CB -0.880 39.967 40.800 0.078 0.000 1.093 158 D HN 0.405 nan 8.370 nan 0.000 0.497 159 L N 1.866 123.157 121.223 0.114 0.000 2.438 159 L HA 0.287 4.627 4.340 0.000 0.000 0.270 159 L C -0.080 176.810 176.870 0.035 0.000 0.972 159 L CA -0.853 54.019 54.840 0.053 0.000 0.831 159 L CB 2.143 44.218 42.059 0.027 0.000 1.273 159 L HN -0.052 nan 8.230 nan 0.000 0.405 160 D N 1.087 121.479 120.400 -0.014 0.000 3.041 160 D HA -0.145 4.495 4.640 0.000 0.000 0.220 160 D C -0.469 175.751 176.300 -0.132 0.000 1.157 160 D CA 0.833 54.799 54.000 -0.058 0.000 0.876 160 D CB -0.580 40.194 40.800 -0.043 0.000 1.107 160 D HN 0.063 nan 8.370 nan 0.000 0.422 161 L N 0.661 121.794 121.223 -0.150 0.000 2.371 161 L HA 0.294 4.634 4.340 0.000 0.000 0.272 161 L C 1.181 177.814 176.870 -0.395 0.000 1.124 161 L CA -0.221 54.422 54.840 -0.328 0.000 0.816 161 L CB 1.316 43.273 42.059 -0.170 0.000 1.129 161 L HN 0.023 nan 8.230 nan 0.000 0.448 162 S N 4.255 119.536 115.700 -0.698 0.000 2.558 162 S HA 0.085 4.555 4.470 0.000 0.000 0.291 162 S C -1.457 172.981 174.600 -0.269 0.000 1.306 162 S CA -0.651 57.248 58.200 -0.502 0.000 1.056 162 S CB 0.444 63.236 63.200 -0.680 0.000 0.836 162 S HN 0.522 nan 8.310 nan 0.000 0.504 163 P HA 0.006 nan 4.420 nan 0.000 0.222 163 P C 0.845 178.168 177.300 0.038 0.000 1.147 163 P CA 0.610 63.690 63.100 -0.032 0.000 0.790 163 P CB 0.113 31.799 31.700 -0.024 0.000 0.780 164 E N -1.945 118.308 120.200 0.090 0.000 2.515 164 E HA -0.071 4.279 4.350 0.000 0.000 0.201 164 E C -0.273 176.570 176.600 0.405 0.000 1.071 164 E CA 0.289 56.830 56.400 0.234 0.000 0.880 164 E CB -0.386 29.513 29.700 0.332 0.000 0.828 164 E HN 0.208 nan 8.360 nan 0.000 0.540 165 W N 0.679 121.972 121.300 -0.012 0.000 2.390 165 W HA 0.412 5.072 4.660 0.000 0.000 0.312 165 W C 0.413 176.772 176.519 -0.267 0.000 1.123 165 W CA -1.157 56.127 57.345 -0.102 0.000 1.202 165 W CB 0.554 29.955 29.460 -0.099 0.000 1.251 165 W HN -0.188 nan 8.180 nan 0.000 0.511 166 Q N 1.864 121.439 119.800 -0.376 0.000 2.227 166 Q HA 0.632 4.972 4.340 0.000 0.000 0.245 166 Q C -0.093 175.281 176.000 -1.043 0.000 0.926 166 Q CA -0.049 55.349 55.803 -0.676 0.000 0.895 166 Q CB 1.371 29.624 28.738 -0.808 0.000 1.230 166 Q HN 0.507 nan 8.270 nan 0.000 0.450 167 T N -0.883 113.232 114.554 -0.731 0.000 2.853 167 T HA 0.672 5.022 4.350 0.000 0.000 0.311 167 T C -1.571 172.997 174.700 -0.220 0.000 1.307 167 T CA -0.767 61.027 62.100 -0.509 0.000 1.019 167 T CB 1.081 69.846 68.868 -0.172 0.000 1.264 167 T HN 0.521 nan 8.240 nan 0.000 0.497 168 V N 2.512 122.424 119.914 -0.004 0.000 2.656 168 V HA 0.794 4.914 4.120 0.000 0.000 0.307 168 V C -2.804 173.329 176.094 0.066 0.000 1.051 168 V CA -2.504 59.852 62.300 0.094 0.000 0.893 168 V CB 2.147 34.099 31.823 0.214 0.000 0.999 168 V HN 0.928 nan 8.190 nan 0.000 0.426 169 P HA 0.381 nan 4.420 nan 0.000 0.280 169 P C -0.547 176.774 177.300 0.034 0.000 1.244 169 P CA -0.107 63.015 63.100 0.037 0.000 0.784 169 P CB 0.863 32.582 31.700 0.031 0.000 0.913 173 R N 2.104 122.641 120.500 0.062 0.000 2.692 173 R HA 0.677 5.017 4.340 0.000 0.000 0.269 173 R C -1.165 175.170 176.300 0.060 0.000 1.030 173 R CA -1.186 54.950 56.100 0.061 0.000 0.882 173 R CB 1.038 31.379 30.300 0.069 0.000 1.250 173 R HN 0.446 nan 8.270 nan 0.000 0.465 174 E N 2.255 122.491 120.200 0.059 0.000 2.360 174 E HA 0.162 4.512 4.350 0.000 0.000 0.269 174 E C -1.828 174.819 176.600 0.079 0.000 1.022 174 E CA -1.593 54.847 56.400 0.065 0.000 0.887 174 E CB 0.745 30.479 29.700 0.057 0.000 0.990 174 E HN 0.380 nan 8.360 nan 0.000 0.426 178 V N 5.785 125.769 119.914 0.117 0.000 2.588 178 V HA 0.901 5.021 4.120 0.000 0.000 0.304 178 V C -1.863 174.283 176.094 0.087 0.000 1.042 178 V CA -0.373 61.972 62.300 0.076 0.000 0.877 178 V CB 1.709 33.561 31.823 0.048 0.000 0.996 178 V HN 0.700 nan 8.190 nan 0.000 0.425 179 L N 5.277 126.528 121.223 0.047 0.000 2.370 179 L HA 0.892 5.232 4.340 0.000 0.000 0.266 179 L C 0.836 177.751 176.870 0.074 0.000 1.002 179 L CA 0.340 55.198 54.840 0.029 0.000 0.818 179 L CB 1.823 43.850 42.059 -0.053 0.000 1.325 179 L HN 0.894 nan 8.230 nan 0.000 0.418 180 G N 0.544 109.412 108.800 0.115 0.000 2.569 180 G HA2 0.432 4.392 3.960 0.000 0.000 0.249 180 G HA3 0.432 4.392 3.960 0.000 0.000 0.249 180 G C 0.634 175.604 174.900 0.117 0.000 1.216 180 G CA 0.200 45.366 45.100 0.109 0.000 0.845 180 G HN 0.874 nan 8.290 nan 0.000 0.568 181 A N -0.150 122.721 122.820 0.086 0.000 2.119 181 A HA 0.080 4.400 4.320 0.000 0.000 0.216 181 A C 1.936 179.567 177.584 0.077 0.000 1.152 181 A CA 1.074 53.157 52.037 0.076 0.000 0.708 181 A CB -0.125 18.908 19.000 0.055 0.000 0.805 181 A HN 0.677 nan 8.150 nan 0.000 0.460 182 E N -0.409 119.837 120.200 0.077 0.000 2.274 182 E HA -0.108 4.242 4.350 0.000 0.000 0.194 182 E C 0.228 176.870 176.600 0.069 0.000 0.996 182 E CA 0.046 56.480 56.400 0.056 0.000 0.840 182 E CB -0.333 29.388 29.700 0.035 0.000 0.772 182 E HN 0.839 nan 8.360 nan 0.000 0.491 183 H N 1.799 120.891 119.070 0.037 0.000 2.972 183 H HA -0.038 4.518 4.556 0.000 0.000 0.343 183 H C -1.599 173.748 175.328 0.031 0.000 1.054 183 H CA -0.790 55.284 56.048 0.044 0.000 1.412 183 H CB 1.038 30.849 29.762 0.082 0.000 1.385 183 H HN -0.206 nan 8.280 nan 0.000 0.600 184 P HA -0.136 nan 4.420 nan 0.000 0.221 184 P C 0.523 177.887 177.300 0.107 0.000 1.145 184 P CA 0.964 64.021 63.100 -0.072 0.000 0.795 184 P CB 0.279 31.889 31.700 -0.152 0.000 0.775 185 L N -2.104 119.331 121.223 0.353 0.000 2.640 185 L HA 0.264 4.604 4.340 0.000 0.000 0.230 185 L C 2.138 179.093 176.870 0.141 0.000 1.123 185 L CA 0.248 55.223 54.840 0.224 0.000 0.900 185 L CB -1.329 40.852 42.059 0.203 0.000 1.146 185 L HN -0.147 nan 8.230 nan 0.000 0.484 186 A N 0.083 123.002 122.820 0.165 0.000 1.917 186 A HA -0.121 4.199 4.320 0.000 0.000 0.219 186 A C 2.079 179.701 177.584 0.063 0.000 1.182 186 A CA 1.842 53.939 52.037 0.099 0.000 0.633 186 A CB -0.933 18.132 19.000 0.109 0.000 0.819 186 A HN 0.395 nan 8.150 nan 0.000 0.448 187 G N -1.219 107.616 108.800 0.059 0.000 3.371 187 G HA2 0.425 4.386 3.960 0.000 0.000 0.248 187 G HA3 0.425 4.386 3.960 0.000 0.000 0.248 187 G C -0.112 174.806 174.900 0.031 0.000 1.161 187 G CA 0.166 45.289 45.100 0.039 0.000 0.796 187 G HN 0.228 nan 8.290 nan 0.000 0.539 188 V N 1.293 121.227 119.914 0.033 0.000 2.435 188 V HA 0.239 4.359 4.120 0.000 0.000 0.290 188 V C -0.475 175.628 176.094 0.016 0.000 1.030 188 V CA -1.287 61.027 62.300 0.023 0.000 0.881 188 V CB 1.704 33.542 31.823 0.024 0.000 0.983 188 V HN 0.116 nan 8.190 nan 0.000 0.445 189 D N 3.296 123.703 120.400 0.011 0.000 2.423 189 D HA 0.471 5.111 4.640 0.000 0.000 0.238 189 D C 0.663 176.966 176.300 0.005 0.000 1.142 189 D CA 1.728 55.734 54.000 0.009 0.000 0.884 189 D CB 1.260 42.064 40.800 0.007 0.000 1.199 189 D HN 1.055 nan 8.370 nan 0.000 0.438 190 G N 1.738 110.541 108.800 0.005 0.000 2.592 190 G HA2 -0.091 3.869 3.960 0.000 0.000 0.684 190 G HA3 -0.091 3.869 3.960 0.000 0.000 0.684 190 G C -2.853 172.046 174.900 -0.001 0.000 1.291 190 G CA -0.952 44.150 45.100 0.002 0.000 0.891 190 G HN 0.441 nan 8.290 nan 0.000 0.544 191 P HA 0.559 nan 4.420 nan 0.000 0.276 191 P C -0.179 177.108 177.300 -0.021 0.000 1.261 191 P CA -0.462 62.634 63.100 -0.007 0.000 0.800 191 P CB 1.178 32.876 31.700 -0.003 0.000 1.066 192 V N 1.861 121.755 119.914 -0.034 0.000 2.465 192 V HA 0.259 4.379 4.120 0.000 0.000 0.279 192 V C 1.108 177.160 176.094 -0.071 0.000 1.045 192 V CA -0.566 61.694 62.300 -0.066 0.000 0.938 192 V CB 0.611 32.373 31.823 -0.102 0.000 0.986 192 V HN 0.573 nan 8.190 nan 0.000 0.467 193 R N 4.605 125.055 120.500 -0.083 0.000 2.234 193 R HA 0.306 4.646 4.340 0.000 0.000 0.324 193 R C 0.304 176.530 176.300 -0.122 0.000 1.054 193 R CA -0.648 55.406 56.100 -0.076 0.000 0.912 193 R CB 0.705 30.969 30.300 -0.060 0.000 1.030 193 R HN 0.477 nan 8.270 nan 0.000 0.455 194 L N 4.492 125.673 121.223 -0.070 0.000 2.043 194 L HA -0.204 4.136 4.340 0.000 0.000 0.212 194 L C 2.547 179.349 176.870 -0.113 0.000 1.075 194 L CA 2.558 57.369 54.840 -0.049 0.000 0.752 194 L CB -0.917 41.228 42.059 0.143 0.000 0.891 194 L HN 1.000 nan 8.230 nan 0.000 0.432 195 A N -0.877 121.903 122.820 -0.067 0.000 1.986 195 A HA -0.261 4.059 4.320 0.000 0.000 0.220 195 A C 1.903 179.233 177.584 -0.424 0.000 1.171 195 A CA 2.029 53.916 52.037 -0.249 0.000 0.640 195 A CB -0.708 18.233 19.000 -0.098 0.000 0.811 195 A HN 0.468 nan 8.150 nan 0.000 0.451 196 D N -0.481 119.710 120.400 -0.348 0.000 2.350 196 D HA -0.021 4.619 4.640 0.000 0.000 0.216 196 D C 1.414 177.331 176.300 -0.640 0.000 0.968 196 D CA 0.758 54.530 54.000 -0.380 0.000 0.894 196 D CB -0.099 40.556 40.800 -0.243 0.000 0.909 196 D HN 0.532 nan 8.370 nan 0.000 0.520 197 L N -0.281 120.481 121.223 -0.768 0.000 2.640 197 L HA 0.277 4.617 4.340 0.000 0.000 0.230 197 L C 2.259 178.678 176.870 -0.752 0.000 1.123 197 L CA -0.043 54.196 54.840 -1.003 0.000 0.900 197 L CB -0.005 41.127 42.059 -1.547 0.000 1.146 197 L HN -0.125 nan 8.230 nan 0.000 0.484 198 A N 0.629 122.860 122.820 -0.981 0.000 1.940 198 A HA -0.233 4.087 4.320 0.000 0.000 0.221 198 A C 2.082 179.490 177.584 -0.295 0.000 1.190 198 A CA 1.876 53.272 52.037 -1.069 0.000 0.647 198 A CB -0.223 18.106 19.000 -1.118 0.000 0.821 198 A HN 0.359 nan 8.150 nan 0.000 0.457 199 E N -0.370 119.713 120.200 -0.196 0.000 2.479 199 E HA 0.049 4.399 4.350 0.000 0.000 0.193 199 E C -0.477 176.313 176.600 0.316 0.000 1.049 199 E CA -0.011 56.422 56.400 0.056 0.000 0.870 199 E CB -0.089 29.639 29.700 0.045 0.000 0.944 199 E HN 0.696 nan 8.360 nan 0.000 0.492 200 H N 1.260 120.417 119.070 0.145 0.000 2.548 200 H HA 0.216 4.772 4.556 0.000 0.000 0.331 200 H C -1.774 173.836 175.328 0.469 0.000 1.093 200 H CA -2.820 53.409 56.048 0.302 0.000 1.367 200 H CB -0.112 29.857 29.762 0.345 0.000 1.455 200 H HN -0.052 nan 8.280 nan 0.000 0.519 204 L N 5.704 126.817 121.223 -0.183 0.000 2.264 204 L HA 0.698 5.038 4.340 0.000 0.000 0.289 204 L C -0.442 176.327 176.870 -0.169 0.000 1.044 204 L CA -0.229 54.495 54.840 -0.193 0.000 0.807 204 L CB 1.303 43.267 42.059 -0.160 0.000 1.192 204 L HN 0.671 nan 8.230 nan 0.000 0.425 205 L N 5.301 126.418 121.223 -0.176 0.000 2.433 205 L HA 0.281 4.621 4.340 0.000 0.000 0.284 205 L C -0.361 176.448 176.870 -0.102 0.000 1.120 205 L CA 0.435 55.185 54.840 -0.149 0.000 0.879 205 L CB -0.095 41.868 42.059 -0.160 0.000 1.232 205 L HN 0.662 nan 8.230 nan 0.000 0.454 206 D N 5.081 125.427 120.400 -0.091 0.000 2.518 206 D HA 0.459 5.099 4.640 0.000 0.000 0.230 206 D C -0.761 175.504 176.300 -0.059 0.000 1.138 206 D CA -0.041 53.915 54.000 -0.074 0.000 0.964 206 D CB 0.476 41.233 40.800 -0.071 0.000 1.011 206 D HN 0.565 nan 8.370 nan 0.000 0.517 207 A N 3.828 126.616 122.820 -0.052 0.000 2.815 207 A HA 0.489 4.809 4.320 0.000 0.000 0.318 207 A C -2.645 174.887 177.584 -0.087 0.000 1.186 207 A CA -1.344 50.663 52.037 -0.049 0.000 0.754 207 A CB 0.847 19.852 19.000 0.010 0.000 1.151 207 A HN 0.226 nan 8.150 nan 0.000 0.452 208 P HA 0.042 nan 4.420 nan 0.000 0.263 208 P C -1.986 175.162 177.300 -0.254 0.000 1.175 208 P CA -0.384 62.632 63.100 -0.140 0.000 0.761 208 P CB 0.513 32.139 31.700 -0.122 0.000 0.794 209 P HA -0.002 nan 4.420 nan 0.000 0.257 209 P C 0.850 178.102 177.300 -0.080 0.000 1.325 209 P CA 0.323 63.373 63.100 -0.084 0.000 0.850 209 P CB -0.076 31.616 31.700 -0.014 0.000 1.324 210 S N -1.127 114.513 115.700 -0.101 0.000 2.406 210 S HA -0.114 4.356 4.470 0.000 0.000 0.228 210 S C 1.678 176.258 174.600 -0.034 0.000 1.020 210 S CA 1.499 59.641 58.200 -0.097 0.000 0.965 210 S CB -1.708 61.440 63.200 -0.086 0.000 0.798 210 S HN 0.122 nan 8.310 nan 0.000 0.488 211 T N 3.313 117.837 114.554 -0.051 0.000 2.643 211 T HA -0.074 4.276 4.350 0.000 0.000 0.264 211 T C 1.686 176.354 174.700 -0.052 0.000 1.045 211 T CA 1.642 63.708 62.100 -0.057 0.000 1.155 211 T CB -0.673 68.157 68.868 -0.064 0.000 0.863 211 T HN 0.448 nan 8.240 nan 0.000 0.420 212 N N 0.703 119.379 118.700 -0.040 0.000 2.244 212 N HA -0.113 4.627 4.740 0.000 0.000 0.183 212 N C 1.683 177.170 175.510 -0.039 0.000 1.016 212 N CA 0.858 53.882 53.050 -0.043 0.000 0.866 212 N CB -0.694 37.772 38.487 -0.035 0.000 0.980 212 N HN 0.568 nan 8.380 nan 0.000 0.430 213 H N 0.913 119.930 119.070 -0.088 0.000 2.321 213 H HA 0.080 4.636 4.556 0.000 0.000 0.300 213 H C 0.762 176.040 175.328 -0.084 0.000 1.087 213 H CA 1.119 57.114 56.048 -0.087 0.000 1.319 213 H CB -0.113 29.585 29.762 -0.106 0.000 1.379 213 H HN 0.130 nan 8.280 nan 0.000 0.501 217 V N 1.413 121.136 119.914 -0.318 0.000 2.324 217 V HA -0.327 3.793 4.120 0.000 0.000 0.250 217 V C 2.480 178.428 176.094 -0.244 0.000 1.060 217 V CA 2.247 64.385 62.300 -0.270 0.000 1.042 217 V CB -0.660 30.983 31.823 -0.300 0.000 0.650 217 V HN 0.377 nan 8.190 nan 0.000 0.450 218 C N -0.576 118.521 119.300 -0.339 0.000 2.432 218 C HA -0.117 4.343 4.460 0.000 0.000 0.277 218 C C 2.944 177.585 174.990 -0.581 0.000 1.249 218 C CA 1.203 59.819 59.018 -0.669 0.000 1.725 218 C CB -1.000 26.213 27.740 -0.878 0.000 2.028 218 C HN 0.559 nan 8.230 nan 0.000 0.477 219 R N 1.626 121.918 120.500 -0.348 0.000 2.091 219 R HA -0.107 4.233 4.340 0.000 0.000 0.238 219 R C 1.902 178.132 176.300 -0.117 0.000 1.136 219 R CA 1.712 57.694 56.100 -0.197 0.000 0.959 219 R CB -0.768 29.446 30.300 -0.143 0.000 0.856 219 R HN 0.608 nan 8.270 nan 0.000 0.437 220 E N -0.717 119.415 120.200 -0.113 0.000 2.153 220 E HA -0.127 4.223 4.350 0.000 0.000 0.194 220 E C 1.507 178.086 176.600 -0.035 0.000 0.988 220 E CA 1.141 57.502 56.400 -0.065 0.000 0.811 220 E CB -0.106 29.555 29.700 -0.065 0.000 0.746 220 E HN 0.462 nan 8.360 nan 0.000 0.466 221 A N 0.092 122.886 122.820 -0.042 0.000 2.208 221 A HA 0.222 4.542 4.320 0.000 0.000 0.209 221 A C 1.637 179.305 177.584 0.139 0.000 1.161 221 A CA 0.866 52.938 52.037 0.058 0.000 0.782 221 A CB -0.073 19.004 19.000 0.128 0.000 0.816 221 A HN 0.328 nan 8.150 nan 0.000 0.477 222 G N -1.781 107.063 108.800 0.073 0.000 2.134 222 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 222 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 222 G C -0.085 174.944 174.900 0.214 0.000 0.993 222 G CA 0.125 45.295 45.100 0.117 0.000 0.669 222 G HN 1.553 nan 8.290 nan 0.000 0.519 223 F N -1.796 118.152 119.950 -0.004 0.000 2.686 223 F HA 0.875 5.402 4.527 0.000 0.000 0.311 223 F C -0.430 175.383 175.800 0.021 0.000 1.128 223 F CA -1.734 56.272 58.000 0.009 0.000 0.946 223 F CB 0.993 40.002 39.000 0.015 0.000 1.336 223 F HN 0.740 nan 8.300 nan 0.000 0.457 224 A N 3.060 125.970 122.820 0.149 0.000 2.288 224 A HA 0.768 5.088 4.320 0.000 0.000 0.320 224 A C -2.603 175.142 177.584 0.268 0.000 1.217 224 A CA -1.751 50.317 52.037 0.051 0.000 0.840 224 A CB -0.056 18.970 19.000 0.043 0.000 1.179 224 A HN 0.616 nan 8.150 nan 0.000 0.504 225 P HA 0.132 nan 4.420 nan 0.000 0.269 225 P C -0.767 176.661 177.300 0.214 0.000 1.215 225 P CA -0.085 63.251 63.100 0.392 0.000 0.780 225 P CB 0.570 32.403 31.700 0.222 0.000 0.898 226 R N 1.085 121.719 120.500 0.224 0.000 2.296 226 R HA 0.318 4.658 4.340 0.000 0.000 0.327 226 R C -0.522 175.803 176.300 0.041 0.000 1.137 226 R CA -0.661 55.509 56.100 0.116 0.000 1.020 226 R CB 0.307 30.686 30.300 0.132 0.000 1.110 226 R HN 0.269 nan 8.270 nan 0.000 0.499 227 V N 3.147 123.052 119.914 -0.016 0.000 2.405 227 V HA 0.091 4.211 4.120 0.000 0.000 0.264 227 V C 1.158 177.185 176.094 -0.112 0.000 1.048 227 V CA 0.140 62.393 62.300 -0.078 0.000 0.966 227 V CB 0.869 32.643 31.823 -0.082 0.000 1.015 227 V HN 0.869 nan 8.190 nan 0.000 0.477 228 A N 4.494 127.228 122.820 -0.144 0.000 1.943 228 A HA 0.243 4.563 4.320 0.000 0.000 0.213 228 A C 0.482 177.677 177.584 -0.647 0.000 1.181 228 A CA 0.938 52.764 52.037 -0.352 0.000 0.653 228 A CB 0.119 18.956 19.000 -0.270 0.000 0.833 228 A HN 0.677 nan 8.150 nan 0.000 0.451 229 Y N -1.201 119.108 120.300 0.015 0.000 2.504 229 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 229 Y C -0.122 175.733 175.900 -0.076 0.000 1.023 229 Y CA -0.987 57.130 58.100 0.028 0.000 1.020 229 Y CB 1.645 40.219 38.460 0.190 0.000 1.282 229 Y HN 0.070 nan 8.280 nan 0.000 0.454 230 R N 0.707 121.236 120.500 0.049 0.000 2.670 230 R HA 0.823 5.163 4.340 0.000 0.000 0.289 230 R C -0.995 175.239 176.300 -0.109 0.000 0.965 230 R CA -0.957 55.111 56.100 -0.054 0.000 0.899 230 R CB 2.404 32.674 30.300 -0.050 0.000 1.173 230 R HN 0.681 nan 8.270 nan 0.000 0.456 231 T N -0.665 113.794 114.554 -0.158 0.000 2.894 231 T HA 0.450 4.800 4.350 0.000 0.000 0.309 231 T C -0.216 174.412 174.700 -0.120 0.000 1.208 231 T CA -0.299 61.700 62.100 -0.168 0.000 1.016 231 T CB 1.820 70.507 68.868 -0.300 0.000 1.192 231 T HN 0.612 nan 8.240 nan 0.000 0.491 232 A N 2.855 125.627 122.820 -0.080 0.000 2.251 232 A HA 0.291 4.611 4.320 0.000 0.000 0.209 232 A C 0.789 178.367 177.584 -0.010 0.000 1.187 232 A CA 0.124 52.137 52.037 -0.041 0.000 0.823 232 A CB -0.500 18.485 19.000 -0.025 0.000 0.846 232 A HN 0.643 nan 8.150 nan 0.000 0.486 233 N N -0.998 117.675 118.700 -0.044 0.000 2.417 233 N HA 0.300 5.040 4.740 0.000 0.000 0.274 233 N C 0.027 175.539 175.510 0.004 0.000 0.987 233 N CA -0.879 52.169 53.050 -0.003 0.000 0.912 233 N CB 0.557 39.020 38.487 -0.041 0.000 1.177 233 N HN 0.087 nan 8.380 nan 0.000 0.490 234 F N 2.760 122.672 119.950 -0.064 0.000 2.134 234 F HA -0.092 4.435 4.527 0.000 0.000 0.299 234 F C 2.031 177.762 175.800 -0.114 0.000 1.097 234 F CA 1.478 59.442 58.000 -0.060 0.000 1.264 234 F CB 0.368 39.364 39.000 -0.008 0.000 1.001 234 F HN 0.636 nan 8.300 nan 0.000 0.479 235 E N -0.472 119.750 120.200 0.036 0.000 2.152 235 E HA -0.108 4.242 4.350 0.000 0.000 0.192 235 E C 2.004 178.470 176.600 -0.223 0.000 0.983 235 E CA 1.680 57.967 56.400 -0.188 0.000 0.818 235 E CB -0.435 28.952 29.700 -0.522 0.000 0.758 235 E HN 0.305 nan 8.360 nan 0.000 0.467 236 T N 0.245 114.680 114.554 -0.198 0.000 2.684 236 T HA -0.171 4.179 4.350 0.000 0.000 0.267 236 T C 1.841 176.333 174.700 -0.346 0.000 1.036 236 T CA 1.620 63.562 62.100 -0.263 0.000 1.148 236 T CB -0.577 68.086 68.868 -0.343 0.000 0.863 236 T HN 0.338 nan 8.240 nan 0.000 0.436 237 A N 2.187 124.808 122.820 -0.331 0.000 1.865 237 A HA -0.170 4.150 4.320 0.000 0.000 0.217 237 A C 2.398 179.879 177.584 -0.171 0.000 1.191 237 A CA 1.593 53.453 52.037 -0.295 0.000 0.623 237 A CB -0.578 18.222 19.000 -0.334 0.000 0.826 237 A HN 0.447 nan 8.150 nan 0.000 0.444 238 R N -0.505 119.882 120.500 -0.189 0.000 2.105 238 R HA -0.112 4.228 4.340 0.000 0.000 0.239 238 R C 2.419 178.715 176.300 -0.006 0.000 1.135 238 R CA 1.272 57.316 56.100 -0.093 0.000 0.967 238 R CB -0.542 29.714 30.300 -0.074 0.000 0.861 238 R HN 0.525 nan 8.270 nan 0.000 0.442 239 A N 0.806 123.632 122.820 0.009 0.000 1.930 239 A HA -0.119 4.201 4.320 0.000 0.000 0.217 239 A C 1.839 179.523 177.584 0.166 0.000 1.175 239 A CA 0.992 53.080 52.037 0.086 0.000 0.627 239 A CB -0.450 18.608 19.000 0.097 0.000 0.815 239 A HN 0.149 nan 8.150 nan 0.000 0.443 240 F N -0.108 119.777 119.950 -0.109 0.000 2.146 240 F HA -0.106 4.421 4.527 0.000 0.000 0.298 240 F C 2.491 178.244 175.800 -0.078 0.000 1.096 240 F CA 0.993 58.911 58.000 -0.137 0.000 1.275 240 F CB -0.716 38.166 39.000 -0.197 0.000 1.008 240 F HN 0.026 nan 8.300 nan 0.000 0.480 241 V N -0.339 119.662 119.914 0.144 0.000 2.261 241 V HA -0.230 3.890 4.120 0.000 0.000 0.246 241 V C 2.714 178.857 176.094 0.082 0.000 1.047 241 V CA 2.046 64.405 62.300 0.098 0.000 1.015 241 V CB -1.515 30.345 31.823 0.061 0.000 0.642 241 V HN 0.427 nan 8.190 nan 0.000 0.446 242 G N -0.223 108.616 108.800 0.065 0.000 2.450 242 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 242 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 242 G C 1.640 176.565 174.900 0.042 0.000 1.130 242 G CA 0.890 46.024 45.100 0.056 0.000 0.760 242 G HN 0.420 nan 8.290 nan 0.000 0.557 243 R N 0.290 120.802 120.500 0.019 0.000 2.299 243 R HA 0.219 4.559 4.340 0.000 0.000 0.197 243 R C 1.611 177.899 176.300 -0.019 0.000 0.971 243 R CA 0.795 56.881 56.100 -0.023 0.000 1.030 243 R CB -0.393 29.852 30.300 -0.092 0.000 0.932 243 R HN 0.469 nan 8.270 nan 0.000 0.477 244 G N -0.378 108.436 108.800 0.024 0.000 2.131 244 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 244 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 244 G C 0.188 175.118 174.900 0.049 0.000 0.990 244 G CA 0.159 45.290 45.100 0.051 0.000 0.671 244 G HN 0.213 nan 8.290 nan 0.000 0.521 245 L N 0.326 121.564 121.223 0.024 0.000 2.599 245 L HA 0.530 4.870 4.340 0.000 0.000 0.230 245 L C 1.566 178.555 176.870 0.198 0.000 1.141 245 L CA 1.643 56.513 54.840 0.050 0.000 0.877 245 L CB -0.751 41.187 42.059 -0.202 0.000 1.009 245 L HN 1.242 nan 8.230 nan 0.000 0.447 246 G N -2.207 106.708 108.800 0.191 0.000 2.336 246 G HA2 0.194 4.154 3.960 0.000 0.000 0.300 246 G HA3 0.194 4.154 3.960 0.000 0.000 0.300 246 G C -1.797 173.242 174.900 0.232 0.000 1.375 246 G CA -0.493 44.729 45.100 0.203 0.000 0.885 246 G HN 0.065 nan 8.290 nan 0.000 0.599 247 W N -0.169 121.208 121.300 0.129 0.000 2.578 247 W HA 0.851 5.511 4.660 0.000 0.000 0.353 247 W C -0.664 175.877 176.519 0.037 0.000 1.088 247 W CA -0.485 56.885 57.345 0.042 0.000 1.235 247 W CB 1.297 30.745 29.460 -0.020 0.000 1.362 247 W HN 0.872 nan 8.180 nan 0.000 0.592 248 T N 0.776 115.424 114.554 0.156 0.000 2.716 248 T HA 0.658 5.008 4.350 0.000 0.000 0.286 248 T C -1.961 172.843 174.700 0.174 0.000 1.052 248 T CA -0.635 61.424 62.100 -0.068 0.000 1.024 248 T CB 1.853 70.623 68.868 -0.163 0.000 1.349 248 T HN 0.367 nan 8.240 nan 0.000 0.525 249 L N 2.073 123.323 121.223 0.045 0.000 2.439 249 L HA 0.714 5.054 4.340 0.000 0.000 0.270 249 L C -1.466 175.414 176.870 0.018 0.000 0.972 249 L CA -0.312 54.595 54.840 0.112 0.000 0.836 249 L CB 1.466 43.625 42.059 0.166 0.000 1.255 249 L HN 0.554 nan 8.230 nan 0.000 0.404 250 L N 4.200 125.444 121.223 0.036 0.000 2.354 250 L HA 0.427 4.767 4.340 0.000 0.000 0.264 250 L C 0.037 176.977 176.870 0.118 0.000 1.008 250 L CA -0.804 54.053 54.840 0.028 0.000 0.819 250 L CB 2.095 44.123 42.059 -0.052 0.000 1.339 250 L HN 0.437 nan 8.230 nan 0.000 0.420 251 L N 0.523 121.840 121.223 0.156 0.000 2.477 251 L HA 0.274 4.614 4.340 0.000 0.000 0.220 251 L C 0.377 177.381 176.870 0.224 0.000 1.106 251 L CA 1.210 56.108 54.840 0.097 0.000 0.851 251 L CB -0.230 41.730 42.059 -0.166 0.000 0.994 251 L HN 0.589 nan 8.230 nan 0.000 0.462 252 Q N -0.871 119.136 119.800 0.344 0.000 2.451 252 Q HA 0.432 4.772 4.340 0.000 0.000 0.281 252 Q C -0.691 175.493 176.000 0.307 0.000 1.099 252 Q CA -0.702 55.269 55.803 0.279 0.000 0.806 252 Q CB 2.952 31.798 28.738 0.181 0.000 1.419 252 Q HN -0.072 nan 8.270 nan 0.000 0.427 253 R N 2.036 122.647 120.500 0.185 0.000 2.407 253 R HA 0.401 4.741 4.340 0.000 0.000 0.298 253 R C -2.547 173.826 176.300 0.123 0.000 1.166 253 R CA -1.543 54.659 56.100 0.171 0.000 1.006 253 R CB 0.904 31.277 30.300 0.121 0.000 1.145 253 R HN 0.362 nan 8.270 nan 0.000 0.538 254 P HA 0.040 nan 4.420 nan 0.000 0.268 254 P C -0.516 176.830 177.300 0.077 0.000 1.208 254 P CA -0.120 63.032 63.100 0.085 0.000 0.777 254 P CB 0.605 32.376 31.700 0.117 0.000 0.875 255 R N 0.849 121.380 120.500 0.053 0.000 4.624 255 R HA 0.277 4.617 4.340 0.000 0.000 0.214 255 R C -0.378 175.953 176.300 0.052 0.000 2.026 255 R CA 0.052 56.180 56.100 0.046 0.000 1.676 255 R CB -0.441 29.877 30.300 0.030 0.000 1.291 255 R HN 0.158 nan 8.270 nan 0.000 0.739 256 V N 0.836 120.792 119.914 0.069 0.000 2.707 256 V HA 0.067 4.187 4.120 0.000 0.000 0.271 256 V C -1.168 174.976 176.094 0.084 0.000 1.013 256 V CA -0.733 61.611 62.300 0.073 0.000 0.908 256 V CB 1.528 33.400 31.823 0.082 0.000 1.051 256 V HN 0.200 nan 8.190 nan 0.000 0.476 257 D N 4.580 125.024 120.400 0.073 0.000 2.652 257 D HA 0.254 4.894 4.640 0.000 0.000 0.247 257 D C 0.007 176.350 176.300 0.072 0.000 1.232 257 D CA 0.752 54.795 54.000 0.072 0.000 0.863 257 D CB 0.479 41.316 40.800 0.061 0.000 1.023 257 D HN 0.345 nan 8.370 nan 0.000 0.474 258 V N -0.110 119.854 119.914 0.083 0.000 2.925 258 V HA 0.370 4.490 4.120 0.000 0.000 0.311 258 V C 0.498 176.659 176.094 0.111 0.000 1.104 258 V CA -1.009 61.343 62.300 0.086 0.000 0.954 258 V CB 2.428 34.299 31.823 0.080 0.000 1.022 258 V HN 0.191 nan 8.190 nan 0.000 0.427 259 T N -0.366 114.255 114.554 0.111 0.000 2.881 259 T HA 0.369 4.719 4.350 0.000 0.000 0.278 259 T C 1.018 175.869 174.700 0.252 0.000 0.982 259 T CA -0.144 62.035 62.100 0.132 0.000 0.989 259 T CB 0.552 69.472 68.868 0.087 0.000 1.058 259 T HN 0.520 nan 8.240 nan 0.000 0.529 260 Y N 0.242 120.577 120.300 0.058 0.000 2.283 260 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 260 Y C 2.525 178.448 175.900 0.039 0.000 1.176 260 Y CA 1.148 59.277 58.100 0.049 0.000 1.229 260 Y CB -0.136 38.356 38.460 0.054 0.000 0.975 260 Y HN 0.725 nan 8.280 nan 0.000 0.537 261 E N -0.748 119.574 120.200 0.203 0.000 2.489 261 E HA 0.061 4.411 4.350 0.000 0.000 0.193 261 E C 1.498 178.147 176.600 0.082 0.000 1.057 261 E CA 0.403 56.871 56.400 0.113 0.000 0.866 261 E CB 0.182 29.930 29.700 0.081 0.000 0.916 261 E HN 0.573 nan 8.360 nan 0.000 0.500 262 G N 1.534 110.392 108.800 0.097 0.000 2.143 262 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 262 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 262 G C 0.114 175.050 174.900 0.060 0.000 0.991 262 G CA -0.020 45.123 45.100 0.071 0.000 0.689 262 G HN 0.174 nan 8.290 nan 0.000 0.522 263 L N 1.733 122.995 121.223 0.064 0.000 2.334 263 L HA 0.472 4.812 4.340 0.000 0.000 0.277 263 L C -1.418 175.486 176.870 0.057 0.000 1.075 263 L CA -2.319 52.553 54.840 0.053 0.000 0.804 263 L CB 1.395 43.482 42.059 0.047 0.000 1.174 263 L HN -0.050 nan 8.230 nan 0.000 0.438 264 P HA 0.085 nan 4.420 nan 0.000 0.272 264 P C -0.880 176.454 177.300 0.056 0.000 1.223 264 P CA -0.180 62.951 63.100 0.053 0.000 0.784 264 P CB 1.672 33.400 31.700 0.047 0.000 0.923 265 V N 3.143 123.091 119.914 0.057 0.000 2.495 265 V HA 0.219 4.339 4.120 0.000 0.000 0.298 265 V C -0.133 175.994 176.094 0.054 0.000 1.031 265 V CA -0.762 61.572 62.300 0.057 0.000 0.871 265 V CB 2.300 34.157 31.823 0.056 0.000 0.988 265 V HN 0.224 nan 8.190 nan 0.000 0.432 266 V N 6.615 126.561 119.914 0.052 0.000 2.313 266 V HA 0.370 4.490 4.120 0.000 0.000 0.278 266 V C -0.121 175.998 176.094 0.042 0.000 1.017 266 V CA -0.545 61.782 62.300 0.046 0.000 0.823 266 V CB 1.510 33.361 31.823 0.047 0.000 1.010 266 V HN 0.579 nan 8.190 nan 0.000 0.443 267 V N 6.038 125.979 119.914 0.045 0.000 2.432 267 V HA 0.473 4.593 4.120 0.000 0.000 0.275 267 V C 0.186 176.304 176.094 0.039 0.000 1.043 267 V CA -0.568 61.761 62.300 0.049 0.000 0.925 267 V CB 1.268 33.128 31.823 0.061 0.000 0.985 267 V HN 0.744 nan 8.190 nan 0.000 0.466 268 K N 5.226 125.646 120.400 0.034 0.000 2.443 268 K HA 0.500 4.820 4.320 0.000 0.000 0.252 268 K C -2.862 173.753 176.600 0.026 0.000 0.933 268 K CA -1.830 54.470 56.287 0.022 0.000 0.792 268 K CB 2.606 35.107 32.500 0.002 0.000 1.185 268 K HN 0.325 nan 8.250 nan 0.000 0.425 269 P HA 0.141 nan 4.420 nan 0.000 0.269 269 P C -0.380 176.929 177.300 0.014 0.000 1.209 269 P CA -0.069 63.046 63.100 0.025 0.000 0.776 269 P CB 0.471 32.183 31.700 0.021 0.000 0.876 270 I N 1.432 122.014 120.570 0.019 0.000 2.342 270 I HA 0.314 4.484 4.170 0.000 0.000 0.291 270 I C 1.107 177.227 176.117 0.004 0.000 1.010 270 I CA -0.703 60.602 61.300 0.008 0.000 1.308 270 I CB 1.041 39.054 38.000 0.021 0.000 1.400 270 I HN 0.393 nan 8.210 nan 0.000 0.488 271 A N 6.660 129.475 122.820 -0.007 0.000 2.275 271 A HA 0.146 4.466 4.320 0.000 0.000 0.276 271 A C 0.438 178.021 177.584 -0.002 0.000 1.232 271 A CA -0.256 51.777 52.037 -0.007 0.000 0.814 271 A CB 0.141 19.131 19.000 -0.018 0.000 1.145 271 A HN 0.678 nan 8.150 nan 0.000 0.508 272 E N 0.804 121.002 120.200 -0.003 0.000 2.398 272 E HA 0.235 4.585 4.350 0.000 0.000 0.263 272 E C -2.108 174.491 176.600 -0.000 0.000 1.046 272 E CA -1.135 55.265 56.400 -0.000 0.000 0.908 272 E CB -0.215 29.485 29.700 -0.001 0.000 0.963 272 E HN 0.376 nan 8.360 nan 0.000 0.431 273 P HA 0.101 nan 4.420 nan 0.000 0.276 273 P C -0.307 176.995 177.300 0.004 0.000 1.264 273 P CA -0.176 62.925 63.100 0.002 0.000 0.769 273 P CB 0.394 32.094 31.700 -0.000 0.000 0.840 274 K N 5.861 126.266 120.400 0.007 0.000 2.453 274 K HA 0.090 4.410 4.320 0.000 0.000 0.280 274 K C -1.704 174.907 176.600 0.018 0.000 1.045 274 K CA -1.156 55.139 56.287 0.014 0.000 1.059 274 K CB -0.073 32.437 32.500 0.016 0.000 0.901 274 K HN 0.375 nan 8.250 nan 0.000 0.475 275 P HA 0.031 nan 4.420 nan 0.000 0.271 275 P C -0.907 176.427 177.300 0.057 0.000 1.218 275 P CA -0.382 62.741 63.100 0.037 0.000 0.780 275 P CB 0.959 32.685 31.700 0.044 0.000 0.901 276 A N 2.656 125.515 122.820 0.065 0.000 2.520 276 A HA 0.137 4.457 4.320 0.000 0.000 0.235 276 A C 0.885 178.514 177.584 0.074 0.000 1.065 276 A CA 0.067 52.142 52.037 0.063 0.000 0.764 276 A CB -0.470 18.565 19.000 0.059 0.000 1.002 276 A HN 0.568 nan 8.150 nan 0.000 0.502 277 S N 0.232 115.964 115.700 0.052 0.000 2.568 277 S HA 0.345 4.815 4.470 0.000 0.000 0.282 277 S C -0.094 174.525 174.600 0.033 0.000 1.338 277 S CA -0.308 57.920 58.200 0.046 0.000 1.045 277 S CB 0.008 63.232 63.200 0.040 0.000 0.873 277 S HN 0.709 nan 8.310 nan 0.000 0.516 278 V N 4.078 124.003 119.914 0.018 0.000 2.417 278 V HA 0.665 4.785 4.120 0.000 0.000 0.291 278 V C 0.435 176.566 176.094 0.063 0.000 1.024 278 V CA -0.819 61.479 62.300 -0.003 0.000 0.861 278 V CB 1.142 32.888 31.823 -0.130 0.000 0.985 278 V HN 1.035 nan 8.190 nan 0.000 0.436 279 A N 4.721 127.585 122.820 0.073 0.000 2.316 279 A HA 0.743 5.063 4.320 0.000 0.000 0.284 279 A C -0.362 177.297 177.584 0.126 0.000 1.115 279 A CA -0.364 51.723 52.037 0.083 0.000 0.812 279 A CB 0.870 19.904 19.000 0.057 0.000 1.064 279 A HN 0.676 nan 8.150 nan 0.000 0.489 280 V N 2.752 122.718 119.914 0.087 0.000 2.427 280 V HA 0.531 4.651 4.120 0.000 0.000 0.286 280 V C 0.210 176.314 176.094 0.016 0.000 1.034 280 V CA -0.273 62.043 62.300 0.028 0.000 0.893 280 V CB 1.071 32.879 31.823 -0.025 0.000 0.982 280 V HN 0.988 nan 8.190 nan 0.000 0.452 281 V N 3.096 123.012 119.914 0.004 0.000 3.001 281 V HA 0.769 4.889 4.120 0.000 0.000 0.314 281 V C -0.393 175.721 176.094 0.034 0.000 1.099 281 V CA -0.835 61.479 62.300 0.024 0.000 0.989 281 V CB 2.029 33.868 31.823 0.027 0.000 1.040 281 V HN 0.459 nan 8.190 nan 0.000 0.434 282 V N 2.327 122.303 119.914 0.103 0.000 2.546 282 V HA 0.825 4.945 4.120 0.000 0.000 0.284 282 V C 0.670 176.875 176.094 0.184 0.000 1.050 282 V CA 0.546 62.960 62.300 0.189 0.000 0.981 282 V CB 0.866 32.878 31.823 0.314 0.000 0.990 282 V HN 1.454 nan 8.190 nan 0.000 0.474 283 A N 4.626 127.528 122.820 0.136 0.000 2.454 283 A HA 1.002 5.322 4.320 0.000 0.000 0.302 283 A C -1.387 176.212 177.584 0.025 0.000 1.079 283 A CA -0.668 51.321 52.037 -0.080 0.000 0.731 283 A CB 1.617 20.575 19.000 -0.069 0.000 1.299 283 A HN 1.216 nan 8.150 nan 0.000 0.413 284 W N -0.298 120.853 121.300 -0.248 0.000 3.137 284 W HA 0.599 5.259 4.660 0.000 0.000 0.324 284 W C -0.876 175.476 176.519 -0.278 0.000 1.253 284 W CA -0.638 56.521 57.345 -0.310 0.000 1.183 284 W CB 0.657 30.021 29.460 -0.160 0.000 1.424 284 W HN 0.861 nan 8.180 nan 0.000 0.566 285 H N 2.744 121.676 119.070 -0.230 0.000 2.800 285 H HA 0.097 4.653 4.556 0.000 0.000 0.291 285 H C 0.934 176.301 175.328 0.065 0.000 1.076 285 H CA 0.221 56.171 56.048 -0.164 0.000 1.452 285 H CB 1.267 30.949 29.762 -0.134 0.000 1.461 285 H HN 0.750 nan 8.280 nan 0.000 0.488 286 Q N 2.892 122.686 119.800 -0.009 0.000 2.181 286 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 286 Q C 1.608 177.532 176.000 -0.127 0.000 0.980 286 Q CA 1.151 56.950 55.803 -0.006 0.000 0.862 286 Q CB 0.272 29.011 28.738 0.002 0.000 0.905 286 Q HN 0.717 nan 8.270 nan 0.000 0.429 287 E N 0.764 120.716 120.200 -0.413 0.000 2.058 287 E HA -0.109 4.241 4.350 0.000 0.000 0.194 287 E C 0.639 177.132 176.600 -0.178 0.000 0.997 287 E CA 0.955 57.162 56.400 -0.321 0.000 0.801 287 E CB -0.431 29.005 29.700 -0.440 0.000 0.746 287 E HN 0.338 nan 8.360 nan 0.000 0.450 288 A N 0.926 123.642 122.820 -0.174 0.000 2.406 288 A HA 0.220 4.540 4.320 0.000 0.000 0.243 288 A C 0.192 177.772 177.584 -0.006 0.000 1.082 288 A CA 0.067 52.085 52.037 -0.033 0.000 0.786 288 A CB 0.335 19.356 19.000 0.034 0.000 1.029 288 A HN 0.029 nan 8.150 nan 0.000 0.495 289 T N 2.456 116.999 114.554 -0.018 0.000 2.749 289 T HA 0.432 4.782 4.350 0.000 0.000 0.287 289 T C 0.037 174.700 174.700 -0.062 0.000 0.970 289 T CA -0.071 62.010 62.100 -0.030 0.000 0.980 289 T CB 0.160 69.010 68.868 -0.029 0.000 0.924 289 T HN 0.419 nan 8.240 nan 0.000 0.456 290 L N 3.983 125.143 121.223 -0.106 0.000 2.418 290 L HA 0.206 4.546 4.340 0.000 0.000 0.274 290 L C 1.343 178.137 176.870 -0.128 0.000 1.135 290 L CA -0.533 54.204 54.840 -0.172 0.000 0.870 290 L CB 0.240 42.111 42.059 -0.313 0.000 1.154 290 L HN 0.739 nan 8.230 nan 0.000 0.462 291 S N 2.558 118.190 115.700 -0.113 0.000 2.580 291 S HA 0.025 4.495 4.470 0.000 0.000 0.266 291 S C 1.140 175.683 174.600 -0.095 0.000 1.354 291 S CA -0.546 57.600 58.200 -0.090 0.000 1.008 291 S CB 1.029 64.181 63.200 -0.080 0.000 0.898 291 S HN 0.690 nan 8.310 nan 0.000 0.555 292 R N 1.046 121.499 120.500 -0.078 0.000 2.113 292 R HA -0.108 4.232 4.340 0.000 0.000 0.244 292 R C 1.817 178.072 176.300 -0.075 0.000 1.142 292 R CA 2.205 58.259 56.100 -0.077 0.000 0.953 292 R CB -1.603 28.653 30.300 -0.074 0.000 0.860 292 R HN 0.614 nan 8.270 nan 0.000 0.438 293 V N 0.658 120.535 119.914 -0.062 0.000 2.427 293 V HA -0.151 3.969 4.120 0.000 0.000 0.248 293 V C 2.396 178.503 176.094 0.021 0.000 1.051 293 V CA 1.767 64.061 62.300 -0.010 0.000 1.048 293 V CB -0.975 30.854 31.823 0.010 0.000 0.666 293 V HN 0.553 nan 8.190 nan 0.000 0.456 294 A N 0.319 123.097 122.820 -0.071 0.000 1.877 294 A HA -0.230 4.090 4.320 0.000 0.000 0.216 294 A C 2.384 179.899 177.584 -0.116 0.000 1.186 294 A CA 1.878 53.838 52.037 -0.128 0.000 0.620 294 A CB -0.499 18.381 19.000 -0.200 0.000 0.822 294 A HN 0.507 nan 8.150 nan 0.000 0.443 295 R N -0.496 119.920 120.500 -0.140 0.000 2.083 295 R HA -0.120 4.220 4.340 0.000 0.000 0.237 295 R C 2.489 178.770 176.300 -0.033 0.000 1.137 295 R CA 1.285 57.300 56.100 -0.142 0.000 0.951 295 R CB -0.591 29.636 30.300 -0.122 0.000 0.851 295 R HN 0.513 nan 8.270 nan 0.000 0.434 296 A N 1.041 123.872 122.820 0.019 0.000 1.908 296 A HA -0.216 4.104 4.320 0.000 0.000 0.218 296 A C 1.992 179.766 177.584 0.317 0.000 1.181 296 A CA 1.269 53.376 52.037 0.117 0.000 0.627 296 A CB -0.674 18.301 19.000 -0.041 0.000 0.818 296 A HN 0.368 nan 8.150 nan 0.000 0.445 297 F N 0.431 120.414 119.950 0.055 0.000 2.095 297 F HA -0.176 4.351 4.527 0.000 0.000 0.298 297 F C 1.981 177.751 175.800 -0.050 0.000 1.104 297 F CA 1.991 59.863 58.000 -0.213 0.000 1.232 297 F CB -0.220 38.446 39.000 -0.557 0.000 0.987 297 F HN 0.181 nan 8.300 nan 0.000 0.475 298 I N 0.016 120.622 120.570 0.060 0.000 2.252 298 I HA -0.274 3.896 4.170 0.000 0.000 0.245 298 I C 2.441 178.544 176.117 -0.023 0.000 1.102 298 I CA 1.343 62.630 61.300 -0.022 0.000 1.385 298 I CB -0.413 37.488 38.000 -0.164 0.000 1.064 298 I HN 0.049 nan 8.210 nan 0.000 0.414 299 R N -0.319 120.199 120.500 0.029 0.000 2.092 299 R HA -0.143 4.197 4.340 0.000 0.000 0.231 299 R C 2.238 178.588 176.300 0.083 0.000 1.119 299 R CA 1.432 57.566 56.100 0.057 0.000 0.970 299 R CB -0.364 29.984 30.300 0.080 0.000 0.864 299 R HN 0.269 nan 8.270 nan 0.000 0.440 300 F N 1.029 120.989 119.950 0.015 0.000 2.149 300 F HA -0.136 4.391 4.527 0.000 0.000 0.294 300 F C 2.046 177.798 175.800 -0.081 0.000 1.095 300 F CA 1.154 59.184 58.000 0.049 0.000 1.276 300 F CB -0.145 39.018 39.000 0.271 0.000 1.023 300 F HN -0.175 nan 8.300 nan 0.000 0.480 301 V N -1.497 118.346 119.914 -0.118 0.000 2.809 301 V HA -0.104 4.016 4.120 0.000 0.000 0.256 301 V C 1.815 177.787 176.094 -0.202 0.000 1.080 301 V CA 1.921 64.071 62.300 -0.250 0.000 1.102 301 V CB -1.778 29.757 31.823 -0.480 0.000 0.705 301 V HN 0.531 nan 8.190 nan 0.000 0.475 302 T N -2.033 112.432 114.554 -0.148 0.000 3.107 302 T HA 0.591 4.941 4.350 0.000 0.000 0.249 302 T C 0.820 175.454 174.700 -0.110 0.000 1.096 302 T CA 0.455 62.499 62.100 -0.093 0.000 1.012 302 T CB -0.093 68.759 68.868 -0.027 0.000 0.977 302 T HN 0.908 nan 8.240 nan 0.000 0.527 303 A N 0.000 122.709 122.820 -0.185 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 303 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486