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 1l3a_1_A DATA FIRST_RESID 89 DATA SEQUENCE TPKVFVGYSI YKGKAALTVE PRSPEFSPLD SGAFKLSREG MVMLQFAPAA DATA SEQUENCE GVRQYDWSRK QVFSLSVTEI GSIISLGTKD SCEFFHDPNK GRSDEGRVRK DATA SEQUENCE VLKVEPLPDG SGHFFNLSVQ NKLINLDENI YIPVTKAEFA VLVSAFNFVM DATA SEQUENCE PYLLGWHTAV NSFKPE 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.682 174.700 -0.031 0.000 1.109 89 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 89 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 90 P HA 0.594 nan 4.420 nan 0.000 0.289 90 P C -1.208 176.057 177.300 -0.058 0.000 1.299 90 P CA -0.557 62.525 63.100 -0.030 0.000 0.766 90 P CB 0.634 32.325 31.700 -0.014 0.000 1.226 91 K N 0.065 120.426 120.400 -0.065 0.000 2.211 91 K HA 0.436 4.757 4.320 0.001 0.000 0.275 91 K C -1.174 175.322 176.600 -0.175 0.000 1.024 91 K CA -0.584 55.609 56.287 -0.158 0.000 0.887 91 K CB 0.336 32.735 32.500 -0.168 0.000 1.084 91 K HN 0.247 nan 8.250 nan 0.000 0.463 92 V N 5.422 125.177 119.914 -0.265 0.000 2.588 92 V HA 0.468 4.588 4.120 0.001 0.000 0.304 92 V C -0.927 174.986 176.094 -0.302 0.000 1.042 92 V CA -0.807 61.393 62.300 -0.166 0.000 0.877 92 V CB 1.229 33.005 31.823 -0.079 0.000 0.996 92 V HN 0.579 nan 8.190 nan 0.000 0.425 93 F N 4.594 124.525 119.950 -0.031 0.000 2.335 93 F HA 0.552 5.080 4.527 0.001 0.000 0.365 93 F C 0.554 176.331 175.800 -0.039 0.000 1.122 93 F CA -0.511 57.468 58.000 -0.036 0.000 1.151 93 F CB 1.203 40.177 39.000 -0.044 0.000 1.282 93 F HN 0.441 nan 8.300 nan 0.000 0.513 94 V N 0.464 120.418 119.914 0.066 0.000 3.438 94 V HA 1.062 5.182 4.120 0.001 0.000 0.298 94 V C 0.231 176.352 176.094 0.046 0.000 1.148 94 V CA -0.814 61.510 62.300 0.040 0.000 0.994 94 V CB 1.277 33.099 31.823 -0.001 0.000 1.236 94 V HN 0.925 nan 8.190 nan 0.000 0.455 95 G N -0.777 108.046 108.800 0.038 0.000 2.163 95 G HA2 0.221 4.181 3.960 0.001 0.000 0.191 95 G HA3 0.221 4.181 3.960 0.001 0.000 0.191 95 G C -1.664 173.260 174.900 0.040 0.000 1.517 95 G CA -0.490 44.628 45.100 0.031 0.000 1.024 95 G HN 1.494 nan 8.290 nan 0.000 0.664 96 Y N 2.737 122.983 120.300 -0.090 0.000 2.336 96 Y HA 0.688 5.238 4.550 0.001 0.000 0.335 96 Y C 0.247 176.032 175.900 -0.190 0.000 1.046 96 Y CA -0.291 57.732 58.100 -0.128 0.000 1.198 96 Y CB 1.314 39.691 38.460 -0.138 0.000 1.182 96 Y HN 0.478 nan 8.280 nan 0.000 0.502 97 S N 6.575 121.840 115.700 -0.725 0.000 2.532 97 S HA 0.665 5.135 4.470 0.001 0.000 0.301 97 S C -0.913 173.026 174.600 -1.102 0.000 1.083 97 S CA -0.727 56.966 58.200 -0.844 0.000 1.025 97 S CB 1.028 63.784 63.200 -0.739 0.000 1.056 97 S HN 0.598 nan 8.310 nan 0.000 0.494 98 I N 2.766 122.743 120.570 -0.989 0.000 2.418 98 I HA 0.370 4.541 4.170 0.001 0.000 0.287 98 I C -1.527 174.168 176.117 -0.703 0.000 1.008 98 I CA -0.603 60.262 61.300 -0.724 0.000 1.104 98 I CB 1.289 38.975 38.000 -0.523 0.000 1.264 98 I HN 0.597 nan 8.210 nan 0.000 0.438 99 Y N 6.197 126.382 120.300 -0.193 0.000 2.328 99 Y HA 0.529 5.079 4.550 0.001 0.000 0.337 99 Y C 0.159 176.064 175.900 0.008 0.000 0.966 99 Y CA -0.775 57.242 58.100 -0.138 0.000 1.136 99 Y CB 1.248 39.696 38.460 -0.021 0.000 1.170 99 Y HN 0.367 nan 8.280 nan 0.000 0.470 100 K N 0.713 121.232 120.400 0.199 0.000 2.372 100 K HA 0.445 4.765 4.320 0.001 0.000 0.251 100 K C 1.034 177.783 176.600 0.248 0.000 1.055 100 K CA -0.386 56.012 56.287 0.185 0.000 0.879 100 K CB 1.172 33.729 32.500 0.096 0.000 1.384 100 K HN 0.709 nan 8.250 nan 0.000 0.465 101 G N 1.100 109.998 108.800 0.162 0.000 2.553 101 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 101 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 101 G C 1.014 175.988 174.900 0.123 0.000 1.195 101 G CA 1.209 46.382 45.100 0.123 0.000 0.779 101 G HN 0.489 nan 8.290 nan 0.000 0.577 102 K N 0.113 120.601 120.400 0.146 0.000 2.356 102 K HA 0.535 4.855 4.320 0.001 0.000 0.195 102 K C 0.536 177.241 176.600 0.174 0.000 1.037 102 K CA 0.474 56.839 56.287 0.130 0.000 1.014 102 K CB 0.659 33.238 32.500 0.131 0.000 0.815 102 K HN 0.408 nan 8.250 nan 0.000 0.507 103 A N 0.498 123.459 122.820 0.235 0.000 2.564 103 A HA 0.750 5.071 4.320 0.001 0.000 0.291 103 A C -1.839 175.763 177.584 0.030 0.000 1.102 103 A CA -0.656 51.501 52.037 0.200 0.000 0.660 103 A CB 1.144 20.221 19.000 0.128 0.000 1.283 103 A HN 0.050 nan 8.150 nan 0.000 0.430 104 A N -0.522 122.100 122.820 -0.331 0.000 2.413 104 A HA 0.863 5.184 4.320 0.001 0.000 0.307 104 A C -1.509 175.787 177.584 -0.480 0.000 1.087 104 A CA -0.451 51.209 52.037 -0.628 0.000 0.750 104 A CB 1.558 19.832 19.000 -1.210 0.000 1.296 104 A HN 2.202 nan 8.150 nan 0.000 0.423 105 L N 0.711 121.632 121.223 -0.503 0.000 2.438 105 L HA 0.736 5.076 4.340 0.001 0.000 0.270 105 L C -0.766 175.846 176.870 -0.429 0.000 0.972 105 L CA 0.264 54.779 54.840 -0.542 0.000 0.831 105 L CB 2.201 43.812 42.059 -0.747 0.000 1.273 105 L HN 0.611 nan 8.230 nan 0.000 0.405 106 T N 4.189 118.603 114.554 -0.233 0.000 2.823 106 T HA 0.736 5.087 4.350 0.001 0.000 0.279 106 T C -0.851 173.773 174.700 -0.127 0.000 0.998 106 T CA -0.447 61.544 62.100 -0.181 0.000 0.994 106 T CB 1.712 70.523 68.868 -0.095 0.000 0.960 106 T HN 0.399 nan 8.240 nan 0.000 0.448 107 V N 3.491 123.362 119.914 -0.072 0.000 2.444 107 V HA 0.508 4.628 4.120 0.001 0.000 0.294 107 V C -0.331 175.806 176.094 0.072 0.000 1.022 107 V CA -0.788 61.537 62.300 0.040 0.000 0.850 107 V CB 1.521 33.418 31.823 0.123 0.000 0.992 107 V HN 0.882 nan 8.190 nan 0.000 0.426 108 E N 6.171 126.410 120.200 0.065 0.000 2.293 108 E HA 0.514 4.864 4.350 0.001 0.000 0.270 108 E C -2.824 173.796 176.600 0.034 0.000 0.879 108 E CA -1.893 54.537 56.400 0.049 0.000 0.756 108 E CB 3.395 33.117 29.700 0.037 0.000 1.208 108 E HN 0.443 nan 8.360 nan 0.000 0.428 109 P HA 0.274 nan 4.420 nan 0.000 0.282 109 P C -1.083 176.201 177.300 -0.027 0.000 1.259 109 P CA -0.638 62.455 63.100 -0.012 0.000 0.826 109 P CB 1.304 32.997 31.700 -0.011 0.000 1.064 110 R N 0.825 121.301 120.500 -0.039 0.000 2.532 110 R HA 0.366 4.706 4.340 0.001 0.000 0.297 110 R C -0.134 176.145 176.300 -0.034 0.000 0.984 110 R CA -0.551 55.527 56.100 -0.035 0.000 0.884 110 R CB 1.376 31.655 30.300 -0.035 0.000 1.182 110 R HN 0.508 nan 8.270 nan 0.000 0.442 111 S N 4.220 119.909 115.700 -0.018 0.000 2.558 111 S HA 0.146 4.617 4.470 0.001 0.000 0.287 111 S C -2.077 172.518 174.600 -0.009 0.000 1.321 111 S CA -0.723 57.485 58.200 0.015 0.000 1.048 111 S CB 0.501 63.728 63.200 0.045 0.000 0.844 111 S HN 0.448 nan 8.310 nan 0.000 0.512 112 P HA 0.299 nan 4.420 nan 0.000 0.276 112 P C -0.958 176.196 177.300 -0.243 0.000 1.261 112 P CA -0.460 62.532 63.100 -0.179 0.000 0.800 112 P CB 0.437 31.975 31.700 -0.270 0.000 1.066 113 E N 0.499 120.474 120.200 -0.375 0.000 2.199 113 E HA 0.455 4.805 4.350 0.001 0.000 0.269 113 E C -1.367 174.963 176.600 -0.451 0.000 0.899 113 E CA -0.493 55.762 56.400 -0.242 0.000 0.772 113 E CB 0.581 30.211 29.700 -0.117 0.000 1.155 113 E HN 0.184 nan 8.360 nan 0.000 0.408 114 F N 0.934 120.870 119.950 -0.023 0.000 2.538 114 F HA 0.434 4.962 4.527 0.001 0.000 0.325 114 F C 0.167 175.999 175.800 0.054 0.000 1.066 114 F CA -0.732 57.267 58.000 -0.002 0.000 0.946 114 F CB 2.277 41.222 39.000 -0.091 0.000 1.199 114 F HN 0.204 nan 8.300 nan 0.000 0.473 115 S N 2.937 118.823 115.700 0.309 0.000 2.473 115 S HA 0.487 4.957 4.470 0.001 0.000 0.307 115 S C -2.728 172.091 174.600 0.365 0.000 1.094 115 S CA -1.353 56.997 58.200 0.250 0.000 1.070 115 S CB 1.772 65.055 63.200 0.138 0.000 1.019 115 S HN 0.259 nan 8.310 nan 0.000 0.480 116 P HA 0.206 nan 4.420 nan 0.000 0.271 116 P C -0.674 176.616 177.300 -0.016 0.000 1.218 116 P CA -0.356 62.859 63.100 0.191 0.000 0.780 116 P CB 0.736 32.544 31.700 0.179 0.000 0.901 117 L N 1.918 123.013 121.223 -0.214 0.000 2.778 117 L HA 0.363 4.704 4.340 0.001 0.000 0.246 117 L C 1.195 177.963 176.870 -0.169 0.000 1.820 117 L CA -0.337 54.414 54.840 -0.148 0.000 1.986 117 L CB 0.224 42.207 42.059 -0.126 0.000 2.298 117 L HN 0.250 nan 8.230 nan 0.000 0.580 118 D N 0.012 120.330 120.400 -0.137 0.000 2.063 118 D HA 0.008 4.648 4.640 0.001 0.000 0.289 118 D C 0.459 176.672 176.300 -0.144 0.000 1.111 118 D CA 0.328 54.260 54.000 -0.114 0.000 1.023 118 D CB -0.365 40.388 40.800 -0.078 0.000 1.152 118 D HN 0.420 nan 8.370 nan 0.000 0.465 119 S N -0.083 115.552 115.700 -0.109 0.000 2.643 119 S HA 0.309 4.779 4.470 0.001 0.000 0.329 119 S C 1.195 175.712 174.600 -0.139 0.000 1.193 119 S CA -0.037 58.101 58.200 -0.104 0.000 1.293 119 S CB -0.745 62.413 63.200 -0.069 0.000 1.205 119 S HN 0.737 nan 8.310 nan 0.000 0.550 120 G N 2.157 110.848 108.800 -0.182 0.000 2.402 120 G HA2 -0.051 3.910 3.960 0.001 0.000 0.300 120 G HA3 -0.051 3.910 3.960 0.001 0.000 0.300 120 G C 0.294 175.016 174.900 -0.296 0.000 0.987 120 G CA 0.221 45.188 45.100 -0.223 0.000 0.881 120 G HN 1.575 nan 8.290 nan 0.000 0.512 121 A N -1.018 121.564 122.820 -0.397 0.000 2.337 121 A HA 0.949 5.269 4.320 0.001 0.000 0.331 121 A C -0.653 176.603 177.584 -0.547 0.000 1.137 121 A CA -0.704 51.146 52.037 -0.312 0.000 0.807 121 A CB 1.362 20.272 19.000 -0.151 0.000 1.250 121 A HN 0.531 nan 8.150 nan 0.000 0.468 122 F N 0.511 120.462 119.950 0.002 0.000 2.603 122 F HA 0.633 5.161 4.527 0.001 0.000 0.317 122 F C 0.254 176.107 175.800 0.088 0.000 1.066 122 F CA -0.583 57.442 58.000 0.042 0.000 0.941 122 F CB 2.342 41.348 39.000 0.010 0.000 1.291 122 F HN 0.476 nan 8.300 nan 0.000 0.472 123 K N 3.222 123.837 120.400 0.357 0.000 2.507 123 K HA 0.393 4.713 4.320 0.001 0.000 0.251 123 K C -1.554 175.179 176.600 0.221 0.000 0.943 123 K CA -0.573 55.851 56.287 0.228 0.000 0.794 123 K CB 2.022 34.595 32.500 0.121 0.000 1.188 123 K HN 0.844 nan 8.250 nan 0.000 0.428 124 L N 4.071 125.372 121.223 0.129 0.000 2.462 124 L HA 0.010 4.350 4.340 0.001 0.000 0.272 124 L C 0.939 177.744 176.870 -0.109 0.000 1.166 124 L CA 0.568 55.313 54.840 -0.158 0.000 0.880 124 L CB 0.749 42.670 42.059 -0.230 0.000 1.142 124 L HN 0.906 nan 8.230 nan 0.000 0.473 125 S N 4.222 119.832 115.700 -0.151 0.000 2.527 125 S HA 0.183 4.654 4.470 0.001 0.000 0.227 125 S C 0.697 175.233 174.600 -0.106 0.000 1.059 125 S CA -0.383 57.768 58.200 -0.081 0.000 0.919 125 S CB 0.191 63.371 63.200 -0.033 0.000 0.805 125 S HN 0.724 nan 8.310 nan 0.000 0.500 126 R N 1.304 121.704 120.500 -0.168 0.000 2.533 126 R HA 0.344 4.684 4.340 0.001 0.000 0.288 126 R C -1.455 174.736 176.300 -0.182 0.000 1.039 126 R CA -0.300 55.715 56.100 -0.143 0.000 0.909 126 R CB 1.539 31.773 30.300 -0.111 0.000 1.195 126 R HN 0.241 nan 8.270 nan 0.000 0.438 127 E N 1.052 121.167 120.200 -0.142 0.000 2.422 127 E HA 0.099 4.449 4.350 0.001 0.000 0.260 127 E C 0.414 176.937 176.600 -0.129 0.000 1.108 127 E CA 0.290 56.608 56.400 -0.136 0.000 0.943 127 E CB 0.604 30.237 29.700 -0.112 0.000 0.961 127 E HN 0.682 nan 8.360 nan 0.000 0.443 128 G N 0.741 109.474 108.800 -0.112 0.000 2.547 128 G HA2 0.562 4.523 3.960 0.001 0.000 0.291 128 G HA3 0.562 4.523 3.960 0.001 0.000 0.291 128 G C -0.376 174.460 174.900 -0.107 0.000 1.211 128 G CA -0.446 44.599 45.100 -0.091 0.000 0.950 128 G HN 0.467 nan 8.290 nan 0.000 0.504 129 M N -1.601 117.936 119.600 -0.104 0.000 2.813 129 M HA 0.568 5.048 4.480 0.001 0.000 0.270 129 M C -1.537 174.686 176.300 -0.128 0.000 1.267 129 M CA -1.015 54.204 55.300 -0.134 0.000 0.822 129 M CB 1.881 34.401 32.600 -0.133 0.000 1.671 129 M HN 0.210 nan 8.290 nan 0.000 0.468 130 V N 2.326 122.139 119.914 -0.168 0.000 2.435 130 V HA 0.516 4.637 4.120 0.001 0.000 0.290 130 V C -0.405 175.653 176.094 -0.061 0.000 1.030 130 V CA -0.558 61.661 62.300 -0.134 0.000 0.881 130 V CB 1.844 33.498 31.823 -0.282 0.000 0.983 130 V HN 0.709 nan 8.190 nan 0.000 0.445 131 M N 5.952 125.551 119.600 -0.002 0.000 2.180 131 M HA 0.524 5.005 4.480 0.001 0.000 0.350 131 M C -0.735 175.617 176.300 0.087 0.000 1.125 131 M CA -0.304 55.022 55.300 0.042 0.000 1.031 131 M CB 1.152 33.778 32.600 0.042 0.000 1.623 131 M HN 0.377 nan 8.290 nan 0.000 0.451 132 L N 3.499 124.816 121.223 0.158 0.000 2.307 132 L HA 0.452 4.793 4.340 0.001 0.000 0.284 132 L C -0.022 176.949 176.870 0.169 0.000 1.023 132 L CA -0.470 54.460 54.840 0.150 0.000 0.810 132 L CB 1.357 43.617 42.059 0.336 0.000 1.231 132 L HN 0.617 nan 8.230 nan 0.000 0.423 133 Q N 3.436 123.244 119.800 0.013 0.000 2.325 133 Q HA 0.499 4.839 4.340 0.001 0.000 0.270 133 Q C -1.529 174.465 176.000 -0.010 0.000 1.020 133 Q CA -0.491 55.400 55.803 0.146 0.000 0.785 133 Q CB 2.421 31.298 28.738 0.232 0.000 1.259 133 Q HN 0.359 nan 8.270 nan 0.000 0.452 134 F N 1.248 121.250 119.950 0.088 0.000 2.436 134 F HA 0.691 5.219 4.527 0.001 0.000 0.340 134 F C 0.173 175.886 175.800 -0.146 0.000 1.113 134 F CA -0.767 57.214 58.000 -0.032 0.000 1.022 134 F CB 1.688 40.691 39.000 0.004 0.000 1.128 134 F HN 0.480 nan 8.300 nan 0.000 0.466 135 A N 4.634 127.318 122.820 -0.227 0.000 2.371 135 A HA 0.840 5.160 4.320 0.001 0.000 0.311 135 A C -2.962 174.507 177.584 -0.192 0.000 1.068 135 A CA -2.018 49.760 52.037 -0.432 0.000 0.744 135 A CB 1.395 19.551 19.000 -1.407 0.000 1.239 135 A HN 0.418 nan 8.150 nan 0.000 0.435 136 P HA 0.382 nan 4.420 nan 0.000 0.275 136 P C -0.380 176.945 177.300 0.041 0.000 1.228 136 P CA -0.041 63.064 63.100 0.009 0.000 0.786 136 P CB 1.136 32.833 31.700 -0.006 0.000 0.927 137 A N 2.809 125.666 122.820 0.063 0.000 2.347 137 A HA 0.505 4.825 4.320 0.001 0.000 0.287 137 A C 1.105 178.595 177.584 -0.156 0.000 1.199 137 A CA 0.170 52.129 52.037 -0.131 0.000 0.851 137 A CB -0.324 18.599 19.000 -0.128 0.000 1.118 137 A HN 0.583 nan 8.150 nan 0.000 0.525 138 A N 3.443 126.141 122.820 -0.203 0.000 2.385 138 A HA 0.565 4.885 4.320 0.001 0.000 0.197 138 A C 1.184 178.691 177.584 -0.128 0.000 1.531 138 A CA 1.075 53.037 52.037 -0.124 0.000 0.620 138 A CB -0.828 18.116 19.000 -0.094 0.000 1.090 138 A HN 1.590 nan 8.150 nan 0.000 0.497 139 G N -3.324 105.397 108.800 -0.132 0.000 2.714 139 G HA2 0.499 4.460 3.960 0.001 0.000 0.292 139 G HA3 0.499 4.460 3.960 0.001 0.000 0.292 139 G C 0.078 174.899 174.900 -0.130 0.000 1.308 139 G CA 0.157 45.192 45.100 -0.108 0.000 0.964 139 G HN 1.520 nan 8.290 nan 0.000 0.484 140 V N 0.004 119.858 119.914 -0.099 0.000 4.482 140 V HA -0.275 3.845 4.120 0.001 0.000 0.232 140 V C 1.221 177.233 176.094 -0.137 0.000 0.583 140 V CA 2.114 64.359 62.300 -0.092 0.000 0.816 140 V CB -1.555 30.226 31.823 -0.069 0.000 0.795 140 V HN 1.117 nan 8.190 nan 0.000 1.066 141 R N -0.413 119.972 120.500 -0.191 0.000 3.251 141 R HA -0.220 4.120 4.340 0.001 0.000 0.249 141 R C 0.327 176.329 176.300 -0.496 0.000 0.949 141 R CA 1.396 57.311 56.100 -0.308 0.000 0.645 141 R CB -0.771 29.445 30.300 -0.140 0.000 1.065 141 R HN 0.932 nan 8.270 nan 0.000 0.452 142 Q N 0.038 119.505 119.800 -0.556 0.000 2.418 142 Q HA 0.572 4.913 4.340 0.001 0.000 0.276 142 Q C -1.271 174.271 176.000 -0.764 0.000 1.081 142 Q CA -0.861 54.677 55.803 -0.441 0.000 0.864 142 Q CB 1.340 29.993 28.738 -0.142 0.000 1.384 142 Q HN 0.222 nan 8.270 nan 0.000 0.467 143 Y N -0.056 120.267 120.300 0.040 0.000 2.442 143 Y HA 0.219 4.770 4.550 0.001 0.000 0.344 143 Y C -1.038 174.761 175.900 -0.169 0.000 0.976 143 Y CA -1.183 56.827 58.100 -0.152 0.000 1.040 143 Y CB 1.683 39.906 38.460 -0.396 0.000 1.228 143 Y HN 0.596 nan 8.280 nan 0.000 0.451 144 D N 2.102 122.456 120.400 -0.076 0.000 2.453 144 D HA 0.106 4.746 4.640 0.001 0.000 0.223 144 D C -0.473 175.805 176.300 -0.037 0.000 1.183 144 D CA -0.389 53.614 54.000 0.004 0.000 0.933 144 D CB 0.234 41.037 40.800 0.005 0.000 1.038 144 D HN 0.491 nan 8.370 nan 0.000 0.513 145 W N 2.358 123.726 121.300 0.113 0.000 3.216 145 W HA 0.071 4.731 4.660 0.000 0.000 0.247 145 W C 2.262 178.824 176.519 0.072 0.000 1.326 145 W CA -0.237 57.164 57.345 0.094 0.000 1.564 145 W CB -0.237 29.270 29.460 0.077 0.000 1.113 145 W HN 0.343 nan 8.180 nan 0.000 0.722 146 S N 0.681 116.503 115.700 0.202 0.000 2.395 146 S HA 0.007 4.477 4.470 0.001 0.000 0.225 146 S C 1.504 176.169 174.600 0.108 0.000 1.027 146 S CA 0.651 58.935 58.200 0.140 0.000 0.965 146 S CB 0.033 63.294 63.200 0.101 0.000 0.812 146 S HN 0.233 nan 8.310 nan 0.000 0.482 147 R N 1.558 122.107 120.500 0.081 0.000 3.130 147 R HA 0.208 4.549 4.340 0.001 0.000 0.348 147 R C -0.568 175.770 176.300 0.063 0.000 1.241 147 R CA -0.251 55.887 56.100 0.063 0.000 1.141 147 R CB 0.392 30.715 30.300 0.038 0.000 1.453 147 R HN 0.431 nan 8.270 nan 0.000 0.590 148 K N -0.044 120.417 120.400 0.103 0.000 2.144 148 K HA 0.236 4.556 4.320 0.001 0.000 0.270 148 K C -0.492 176.203 176.600 0.157 0.000 1.005 148 K CA -0.671 55.689 56.287 0.122 0.000 0.932 148 K CB 1.423 34.058 32.500 0.225 0.000 1.021 148 K HN -0.164 nan 8.250 nan 0.000 0.462 149 Q N 1.841 121.753 119.800 0.188 0.000 2.312 149 Q HA 0.332 4.672 4.340 0.001 0.000 0.263 149 Q C -0.459 175.726 176.000 0.308 0.000 0.995 149 Q CA -0.928 54.995 55.803 0.200 0.000 0.853 149 Q CB 2.171 30.988 28.738 0.131 0.000 1.300 149 Q HN 0.669 nan 8.270 nan 0.000 0.448 150 V N -0.684 119.397 119.914 0.278 0.000 2.815 150 V HA 0.785 4.906 4.120 0.001 0.000 0.314 150 V C -0.955 175.364 176.094 0.375 0.000 1.064 150 V CA -0.877 61.616 62.300 0.321 0.000 0.952 150 V CB 1.926 33.877 31.823 0.215 0.000 1.020 150 V HN 0.624 nan 8.190 nan 0.000 0.439 151 F N 1.753 121.838 119.950 0.224 0.000 2.557 151 F HA 0.716 5.244 4.527 0.001 0.000 0.316 151 F C 0.116 176.001 175.800 0.141 0.000 1.141 151 F CA -0.218 57.885 58.000 0.173 0.000 0.922 151 F CB 2.260 41.367 39.000 0.178 0.000 1.194 151 F HN 0.670 nan 8.300 nan 0.000 0.443 152 S N 5.782 121.240 115.700 -0.403 0.000 2.513 152 S HA 0.601 5.071 4.470 0.001 0.000 0.276 152 S C -0.591 173.805 174.600 -0.340 0.000 1.254 152 S CA -0.509 57.534 58.200 -0.262 0.000 1.053 152 S CB 0.587 63.666 63.200 -0.202 0.000 0.958 152 S HN 0.510 nan 8.310 nan 0.000 0.491 153 L N 3.749 124.859 121.223 -0.189 0.000 2.276 153 L HA 0.381 4.722 4.340 0.001 0.000 0.286 153 L C 0.695 177.428 176.870 -0.228 0.000 1.024 153 L CA -0.521 54.184 54.840 -0.225 0.000 0.826 153 L CB 1.425 43.352 42.059 -0.219 0.000 1.211 153 L HN 0.691 nan 8.230 nan 0.000 0.422 154 S N 2.116 117.690 115.700 -0.209 0.000 2.634 154 S HA 0.211 4.682 4.470 0.001 0.000 0.261 154 S C 1.233 175.721 174.600 -0.188 0.000 1.271 154 S CA -0.786 57.308 58.200 -0.176 0.000 0.985 154 S CB 1.591 64.707 63.200 -0.139 0.000 0.968 154 S HN 0.290 nan 8.310 nan 0.000 0.568 155 V N 1.535 121.353 119.914 -0.160 0.000 2.332 155 V HA -0.177 3.943 4.120 0.001 0.000 0.248 155 V C 2.765 178.782 176.094 -0.128 0.000 1.055 155 V CA 2.605 64.811 62.300 -0.158 0.000 1.038 155 V CB -1.453 30.283 31.823 -0.145 0.000 0.651 155 V HN 1.059 nan 8.190 nan 0.000 0.450 156 T N -0.744 113.755 114.554 -0.092 0.000 2.867 156 T HA -0.159 4.191 4.350 0.001 0.000 0.268 156 T C 1.733 176.419 174.700 -0.025 0.000 1.057 156 T CA 1.416 63.490 62.100 -0.043 0.000 1.136 156 T CB -0.176 68.686 68.868 -0.011 0.000 0.874 156 T HN 0.611 nan 8.240 nan 0.000 0.466 157 E N 0.556 120.696 120.200 -0.100 0.000 2.152 157 E HA 0.028 4.378 4.350 0.001 0.000 0.192 157 E C 2.077 178.587 176.600 -0.149 0.000 0.983 157 E CA 0.634 56.911 56.400 -0.205 0.000 0.818 157 E CB -0.186 29.166 29.700 -0.580 0.000 0.758 157 E HN 0.466 nan 8.360 nan 0.000 0.467 158 I N 0.969 121.431 120.570 -0.181 0.000 2.286 158 I HA -0.169 4.001 4.170 0.001 0.000 0.248 158 I C 2.486 178.601 176.117 -0.004 0.000 1.115 158 I CA 1.039 62.234 61.300 -0.174 0.000 1.392 158 I CB -0.391 37.409 38.000 -0.333 0.000 1.065 158 I HN 0.158 nan 8.210 nan 0.000 0.418 159 G N -0.260 108.536 108.800 -0.006 0.000 2.432 159 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 159 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 159 G C 1.762 176.723 174.900 0.101 0.000 1.135 159 G CA 0.881 46.005 45.100 0.039 0.000 0.767 159 G HN 0.335 nan 8.290 nan 0.000 0.550 160 S N 0.228 116.019 115.700 0.152 0.000 2.383 160 S HA -0.035 4.435 4.470 0.001 0.000 0.227 160 S C 2.271 177.005 174.600 0.224 0.000 1.026 160 S CA 0.560 58.888 58.200 0.213 0.000 0.981 160 S CB -0.085 63.342 63.200 0.377 0.000 0.818 160 S HN 0.243 nan 8.310 nan 0.000 0.472 161 I N 2.270 123.004 120.570 0.272 0.000 2.252 161 I HA -0.095 4.075 4.170 0.001 0.000 0.245 161 I C 2.202 178.478 176.117 0.264 0.000 1.102 161 I CA 1.126 62.614 61.300 0.313 0.000 1.385 161 I CB -1.325 36.912 38.000 0.395 0.000 1.064 161 I HN 0.388 nan 8.210 nan 0.000 0.414 162 I N -0.847 119.847 120.570 0.207 0.000 3.111 162 I HA -0.053 4.117 4.170 0.001 0.000 0.272 162 I C 1.704 177.904 176.117 0.137 0.000 1.268 162 I CA 1.035 62.428 61.300 0.155 0.000 1.467 162 I CB -0.452 37.627 38.000 0.132 0.000 1.087 162 I HN 0.175 nan 8.210 nan 0.000 0.467 163 S N 0.402 116.179 115.700 0.129 0.000 2.602 163 S HA 0.329 4.800 4.470 0.001 0.000 0.240 163 S C 0.186 174.841 174.600 0.091 0.000 0.992 163 S CA -0.610 57.648 58.200 0.097 0.000 0.971 163 S CB -0.259 62.986 63.200 0.074 0.000 0.855 163 S HN 0.293 nan 8.310 nan 0.000 0.481 164 L N 3.260 124.553 121.223 0.116 0.000 2.319 164 L HA 0.664 5.005 4.340 0.001 0.000 0.280 164 L C 0.810 177.700 176.870 0.033 0.000 1.099 164 L CA 0.152 55.024 54.840 0.054 0.000 0.828 164 L CB 0.451 42.517 42.059 0.012 0.000 1.150 164 L HN 0.355 nan 8.230 nan 0.000 0.442 165 G N 2.616 111.435 108.800 0.031 0.000 2.535 165 G HA2 0.257 4.217 3.960 0.001 0.000 0.282 165 G HA3 0.257 4.217 3.960 0.001 0.000 0.282 165 G C 0.655 175.594 174.900 0.065 0.000 1.350 165 G CA 0.243 45.367 45.100 0.041 0.000 1.039 165 G HN 0.679 nan 8.290 nan 0.000 0.509 166 T N -0.093 114.489 114.554 0.048 0.000 2.746 166 T HA -0.079 4.271 4.350 0.001 0.000 0.267 166 T C 1.820 176.498 174.700 -0.036 0.000 1.039 166 T CA 1.454 63.571 62.100 0.029 0.000 1.142 166 T CB -0.099 68.767 68.868 -0.003 0.000 0.866 166 T HN 0.271 nan 8.240 nan 0.000 0.444 167 K N 0.944 121.329 120.400 -0.025 0.000 2.399 167 K HA 0.230 4.551 4.320 0.001 0.000 0.204 167 K C -0.336 176.246 176.600 -0.030 0.000 1.023 167 K CA -0.058 56.194 56.287 -0.058 0.000 1.127 167 K CB 0.434 32.907 32.500 -0.044 0.000 0.856 167 K HN 0.291 nan 8.250 nan 0.000 0.514 168 D N -0.257 120.159 120.400 0.027 0.000 2.340 168 D HA 0.319 4.959 4.640 0.001 0.000 0.251 168 D C -0.151 176.154 176.300 0.009 0.000 1.080 168 D CA -0.026 53.982 54.000 0.014 0.000 0.971 168 D CB 1.729 42.537 40.800 0.014 0.000 1.137 168 D HN -0.145 nan 8.370 nan 0.000 0.475 169 S N -0.546 115.122 115.700 -0.054 0.000 2.632 169 S HA 0.744 5.214 4.470 0.001 0.000 0.289 169 S C -0.593 173.914 174.600 -0.156 0.000 1.115 169 S CA -0.731 57.397 58.200 -0.121 0.000 0.889 169 S CB 1.679 64.797 63.200 -0.136 0.000 1.116 169 S HN 0.741 nan 8.310 nan 0.000 0.486 170 C N -0.074 119.065 119.300 -0.269 0.000 3.239 170 C HA 0.864 5.325 4.460 0.001 0.000 0.329 170 C C -1.328 173.286 174.990 -0.627 0.000 1.252 170 C CA -0.676 58.114 59.018 -0.381 0.000 1.323 170 C CB 0.769 28.291 27.740 -0.364 0.000 1.663 170 C HN 0.990 nan 8.230 nan 0.000 0.487 171 E N 0.576 120.376 120.200 -0.667 0.000 2.275 171 E HA 0.708 5.059 4.350 0.001 0.000 0.270 171 E C -1.827 174.397 176.600 -0.627 0.000 0.882 171 E CA -0.404 55.586 56.400 -0.683 0.000 0.758 171 E CB 1.600 31.102 29.700 -0.330 0.000 1.195 171 E HN 0.649 nan 8.360 nan 0.000 0.419 172 F N 3.220 123.045 119.950 -0.208 0.000 2.482 172 F HA 0.510 5.037 4.527 0.001 0.000 0.331 172 F C -0.594 175.132 175.800 -0.123 0.000 1.115 172 F CA -0.949 57.052 58.000 0.000 0.000 0.955 172 F CB 0.985 40.048 39.000 0.105 0.000 1.136 172 F HN 0.289 nan 8.300 nan 0.000 0.452 173 F N 1.765 121.905 119.950 0.316 0.000 2.426 173 F HA 0.416 4.944 4.527 0.001 0.000 0.348 173 F C -0.037 176.048 175.800 0.476 0.000 1.124 173 F CA -0.812 57.352 58.000 0.273 0.000 1.008 173 F CB 0.989 40.093 39.000 0.174 0.000 1.139 173 F HN 0.445 nan 8.300 nan 0.000 0.452 174 H N 1.674 120.992 119.070 0.414 0.000 2.646 174 H HA 0.277 4.834 4.556 0.001 0.000 0.328 174 H C -1.336 174.110 175.328 0.197 0.000 0.998 174 H CA -0.849 55.359 56.048 0.265 0.000 1.225 174 H CB 1.877 31.758 29.762 0.199 0.000 1.457 174 H HN 0.519 nan 8.280 nan 0.000 0.505 175 D N 4.389 124.930 120.400 0.234 0.000 2.505 175 D HA 0.207 4.847 4.640 0.001 0.000 0.250 175 D C -1.764 174.584 176.300 0.080 0.000 1.164 175 D CA -2.098 51.993 54.000 0.151 0.000 0.870 175 D CB 1.940 42.821 40.800 0.135 0.000 1.160 175 D HN 0.206 nan 8.370 nan 0.000 0.549 176 P HA -0.091 nan 4.420 nan 0.000 0.217 176 P C -0.588 176.726 177.300 0.024 0.000 1.148 176 P CA 0.922 64.041 63.100 0.032 0.000 0.828 176 P CB 0.150 31.874 31.700 0.039 0.000 0.783 177 N N -0.358 118.363 118.700 0.035 0.000 3.229 177 N HA 0.054 4.794 4.740 0.001 0.000 0.275 177 N C 0.981 176.506 175.510 0.025 0.000 1.225 177 N CA -0.292 52.774 53.050 0.026 0.000 1.119 177 N CB -0.027 38.477 38.487 0.029 0.000 1.392 177 N HN 0.226 nan 8.380 nan 0.000 0.520 178 K N -0.233 120.177 120.400 0.017 0.000 2.228 178 K HA -0.133 4.188 4.320 0.001 0.000 0.205 178 K C 0.938 177.545 176.600 0.011 0.000 1.045 178 K CA 1.545 57.840 56.287 0.014 0.000 0.931 178 K CB 0.032 32.533 32.500 0.001 0.000 0.727 178 K HN 0.359 nan 8.250 nan 0.000 0.458 179 G N 0.592 109.399 108.800 0.010 0.000 2.507 179 G HA2 -0.144 3.817 3.960 0.001 0.000 0.205 179 G HA3 -0.144 3.817 3.960 0.001 0.000 0.205 179 G C 0.749 175.652 174.900 0.006 0.000 0.996 179 G CA 0.095 45.200 45.100 0.008 0.000 0.776 179 G HN 0.249 nan 8.290 nan 0.000 0.532 180 R N 0.627 121.130 120.500 0.005 0.000 2.064 180 R HA 0.209 4.549 4.340 0.001 0.000 0.221 180 R C 2.468 178.771 176.300 0.005 0.000 1.136 180 R CA 1.749 57.851 56.100 0.003 0.000 0.980 180 R CB -0.184 30.117 30.300 0.001 0.000 0.876 180 R HN 0.304 nan 8.270 nan 0.000 0.437 181 S N 0.757 116.461 115.700 0.007 0.000 2.354 181 S HA -0.066 4.404 4.470 0.001 0.000 0.200 181 S C 0.542 175.147 174.600 0.010 0.000 1.055 181 S CA 1.185 59.390 58.200 0.008 0.000 1.077 181 S CB -0.237 62.969 63.200 0.010 0.000 0.992 181 S HN 0.559 nan 8.310 nan 0.000 0.423 182 D N -0.360 120.047 120.400 0.012 0.000 2.727 182 D HA 0.329 4.969 4.640 0.001 0.000 0.264 182 D C 0.610 176.919 176.300 0.015 0.000 1.101 182 D CA -0.497 53.511 54.000 0.013 0.000 1.122 182 D CB 0.901 41.710 40.800 0.014 0.000 1.390 182 D HN 0.060 nan 8.370 nan 0.000 0.606 183 E N -0.020 120.189 120.200 0.016 0.000 2.077 183 E HA 0.122 4.472 4.350 0.001 0.000 0.193 183 E C 0.647 177.263 176.600 0.026 0.000 0.989 183 E CA 1.733 58.144 56.400 0.018 0.000 0.800 183 E CB -0.760 28.950 29.700 0.017 0.000 0.746 183 E HN 0.811 nan 8.360 nan 0.000 0.452 184 G N 0.079 108.896 108.800 0.028 0.000 2.977 184 G HA2 -0.302 3.658 3.960 0.001 0.000 0.686 184 G HA3 -0.302 3.658 3.960 0.001 0.000 0.686 184 G C 0.066 174.992 174.900 0.042 0.000 1.088 184 G CA 0.210 45.331 45.100 0.035 0.000 0.845 184 G HN 0.327 nan 8.290 nan 0.000 0.565 185 R N 0.848 121.374 120.500 0.044 0.000 2.446 185 R HA 0.327 4.667 4.340 0.001 0.000 0.254 185 R C 0.814 177.149 176.300 0.058 0.000 0.918 185 R CA 0.138 56.267 56.100 0.048 0.000 1.069 185 R CB 0.483 30.806 30.300 0.039 0.000 1.194 185 R HN 0.489 nan 8.270 nan 0.000 0.534 186 V N 2.714 122.664 119.914 0.060 0.000 2.397 186 V HA 0.240 4.360 4.120 0.001 0.000 0.262 186 V C 0.101 176.251 176.094 0.093 0.000 1.047 186 V CA 0.247 62.589 62.300 0.069 0.000 1.003 186 V CB 0.550 32.410 31.823 0.063 0.000 1.037 186 V HN 0.205 nan 8.190 nan 0.000 0.480 187 R N 4.335 124.897 120.500 0.104 0.000 2.771 187 R HA 0.645 4.985 4.340 0.001 0.000 0.274 187 R C -1.127 175.257 176.300 0.140 0.000 0.987 187 R CA -0.905 55.280 56.100 0.142 0.000 0.908 187 R CB 2.121 32.513 30.300 0.153 0.000 1.213 187 R HN 0.616 nan 8.270 nan 0.000 0.468 188 K N 1.945 122.462 120.400 0.196 0.000 2.443 188 K HA 0.488 4.808 4.320 0.001 0.000 0.252 188 K C -1.609 175.051 176.600 0.100 0.000 0.933 188 K CA -0.770 55.622 56.287 0.175 0.000 0.792 188 K CB 2.590 35.293 32.500 0.338 0.000 1.185 188 K HN 0.212 nan 8.250 nan 0.000 0.425 189 V N 4.125 123.947 119.914 -0.154 0.000 2.525 189 V HA 0.338 4.458 4.120 0.001 0.000 0.299 189 V C -1.148 174.589 176.094 -0.595 0.000 1.034 189 V CA -0.938 61.117 62.300 -0.409 0.000 0.863 189 V CB 1.616 33.154 31.823 -0.475 0.000 0.999 189 V HN 0.564 nan 8.190 nan 0.000 0.423 190 L N 5.047 125.789 121.223 -0.803 0.000 2.295 190 L HA 0.672 5.012 4.340 0.001 0.000 0.285 190 L C -0.360 176.202 176.870 -0.513 0.000 1.035 190 L CA 0.081 54.484 54.840 -0.728 0.000 0.806 190 L CB 1.254 42.724 42.059 -0.981 0.000 1.214 190 L HN 0.672 nan 8.230 nan 0.000 0.426 191 K N 3.971 124.136 120.400 -0.393 0.000 2.397 191 K HA 0.710 5.030 4.320 0.001 0.000 0.253 191 K C -1.908 174.469 176.600 -0.372 0.000 0.932 191 K CA -0.707 55.361 56.287 -0.364 0.000 0.795 191 K CB 1.853 34.232 32.500 -0.202 0.000 1.159 191 K HN 0.494 nan 8.250 nan 0.000 0.424 192 V N 4.231 123.850 119.914 -0.492 0.000 2.407 192 V HA 0.409 4.530 4.120 0.001 0.000 0.291 192 V C -0.817 174.972 176.094 -0.508 0.000 1.018 192 V CA -0.686 61.259 62.300 -0.591 0.000 0.842 192 V CB 1.472 32.916 31.823 -0.632 0.000 0.996 192 V HN 0.829 nan 8.190 nan 0.000 0.426 193 E N 5.683 125.403 120.200 -0.800 0.000 2.383 193 E HA 0.451 4.802 4.350 0.001 0.000 0.275 193 E C -2.886 173.263 176.600 -0.752 0.000 0.918 193 E CA -2.115 53.879 56.400 -0.677 0.000 0.764 193 E CB 3.258 32.565 29.700 -0.655 0.000 1.252 193 E HN 0.359 nan 8.360 nan 0.000 0.449 194 P HA 0.040 nan 4.420 nan 0.000 0.268 194 P C -0.186 176.971 177.300 -0.239 0.000 1.205 194 P CA 0.093 62.780 63.100 -0.690 0.000 0.771 194 P CB 0.728 32.111 31.700 -0.529 0.000 0.858 195 L N 4.944 126.099 121.223 -0.113 0.000 2.473 195 L HA 0.069 4.410 4.340 0.001 0.000 0.268 195 L C -0.833 176.082 176.870 0.075 0.000 1.215 195 L CA -1.431 53.502 54.840 0.154 0.000 0.823 195 L CB -0.386 41.752 42.059 0.131 0.000 1.099 195 L HN 0.296 nan 8.230 nan 0.000 0.483 196 P HA -0.172 nan 4.420 nan 0.000 0.214 196 P C 0.734 178.048 177.300 0.022 0.000 1.163 196 P CA 1.151 64.283 63.100 0.052 0.000 0.883 196 P CB 0.008 31.736 31.700 0.047 0.000 0.788 197 D N -1.117 119.300 120.400 0.028 0.000 2.378 197 D HA -0.008 4.632 4.640 0.001 0.000 0.227 197 D C 1.169 177.468 176.300 -0.000 0.000 1.012 197 D CA 0.883 54.892 54.000 0.015 0.000 0.905 197 D CB -1.134 39.680 40.800 0.024 0.000 0.895 197 D HN 0.237 nan 8.370 nan 0.000 0.532 198 G N 0.973 109.762 108.800 -0.018 0.000 2.249 198 G HA2 -0.333 3.627 3.960 0.001 0.000 0.273 198 G HA3 -0.333 3.627 3.960 0.001 0.000 0.273 198 G C 0.763 175.640 174.900 -0.038 0.000 1.036 198 G CA 0.814 45.883 45.100 -0.052 0.000 0.824 198 G HN 0.653 nan 8.290 nan 0.000 0.504 199 S N -1.313 114.380 115.700 -0.013 0.000 2.577 199 S HA 0.606 5.076 4.470 0.001 0.000 0.219 199 S C 1.275 175.886 174.600 0.018 0.000 0.962 199 S CA 0.740 58.947 58.200 0.011 0.000 0.921 199 S CB 0.902 64.122 63.200 0.032 0.000 0.789 199 S HN 2.224 nan 8.310 nan 0.000 0.497 200 G N 0.038 108.821 108.800 -0.029 0.000 2.403 200 G HA2 0.357 4.318 3.960 0.001 0.000 0.223 200 G HA3 0.357 4.318 3.960 0.001 0.000 0.223 200 G C -1.806 173.009 174.900 -0.142 0.000 1.287 200 G CA -0.880 44.218 45.100 -0.004 0.000 0.982 200 G HN 0.401 nan 8.290 nan 0.000 0.471 201 H N -1.134 117.892 119.070 -0.073 0.000 2.907 201 H HA 0.772 5.328 4.556 0.001 0.000 0.361 201 H C -0.750 174.661 175.328 0.138 0.000 1.194 201 H CA -0.289 55.693 56.048 -0.110 0.000 1.152 201 H CB 1.767 31.355 29.762 -0.291 0.000 1.867 201 H HN 0.700 nan 8.280 nan 0.000 0.561 202 F N -0.374 119.712 119.950 0.226 0.000 2.546 202 F HA 0.660 5.187 4.527 0.001 0.000 0.320 202 F C -1.713 174.228 175.800 0.234 0.000 1.076 202 F CA -1.455 56.638 58.000 0.155 0.000 0.928 202 F CB 0.782 39.761 39.000 -0.034 0.000 1.189 202 F HN 0.166 nan 8.300 nan 0.000 0.465 203 F N 2.327 122.404 119.950 0.213 0.000 2.411 203 F HA 0.441 4.968 4.527 0.001 0.000 0.352 203 F C -0.228 175.678 175.800 0.176 0.000 1.123 203 F CA -0.920 57.218 58.000 0.229 0.000 1.044 203 F CB 1.555 40.764 39.000 0.348 0.000 1.135 203 F HN 0.656 nan 8.300 nan 0.000 0.461 204 N N 3.335 122.153 118.700 0.198 0.000 2.399 204 N HA 0.544 5.284 4.740 0.001 0.000 0.284 204 N C -2.016 173.352 175.510 -0.237 0.000 1.025 204 N CA -0.526 52.555 53.050 0.051 0.000 0.885 204 N CB 1.264 39.893 38.487 0.237 0.000 1.339 204 N HN 0.501 nan 8.380 nan 0.000 0.487 205 L N 2.606 123.568 121.223 -0.436 0.000 2.322 205 L HA 0.673 5.014 4.340 0.001 0.000 0.281 205 L C -0.970 175.716 176.870 -0.306 0.000 1.014 205 L CA -0.157 54.365 54.840 -0.529 0.000 0.815 205 L CB 1.683 43.210 42.059 -0.885 0.000 1.247 205 L HN 0.486 nan 8.230 nan 0.000 0.421 206 S N 3.764 119.315 115.700 -0.248 0.000 2.478 206 S HA 0.798 5.268 4.470 0.001 0.000 0.312 206 S C -0.919 173.630 174.600 -0.084 0.000 1.094 206 S CA -0.549 57.567 58.200 -0.139 0.000 1.081 206 S CB 1.586 64.713 63.200 -0.120 0.000 1.007 206 S HN 0.442 nan 8.310 nan 0.000 0.475 207 V N 4.245 124.135 119.914 -0.039 0.000 2.656 207 V HA 0.676 4.797 4.120 0.001 0.000 0.307 207 V C -0.664 175.442 176.094 0.020 0.000 1.051 207 V CA -0.818 61.488 62.300 0.010 0.000 0.893 207 V CB 1.590 33.428 31.823 0.026 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.426 208 Q N 3.104 122.927 119.800 0.039 0.000 2.352 208 Q HA 0.693 5.033 4.340 0.001 0.000 0.270 208 Q C -1.342 174.687 176.000 0.048 0.000 1.006 208 Q CA -0.983 54.842 55.803 0.037 0.000 0.880 208 Q CB 2.408 31.166 28.738 0.033 0.000 1.392 208 Q HN 0.898 nan 8.270 nan 0.000 0.401 209 N N -0.202 118.522 118.700 0.041 0.000 2.455 209 N HA 0.186 4.927 4.740 0.001 0.000 0.285 209 N C -0.255 175.275 175.510 0.033 0.000 1.080 209 N CA -0.947 52.129 53.050 0.042 0.000 0.932 209 N CB 1.716 40.230 38.487 0.045 0.000 1.610 209 N HN 0.733 nan 8.380 nan 0.000 0.493 210 K N 1.243 121.662 120.400 0.032 0.000 2.209 210 K HA -0.077 4.244 4.320 0.001 0.000 0.204 210 K C 0.754 177.368 176.600 0.024 0.000 1.048 210 K CA 0.917 57.220 56.287 0.026 0.000 0.940 210 K CB -0.277 32.238 32.500 0.025 0.000 0.729 210 K HN 0.352 nan 8.250 nan 0.000 0.451 211 L N 1.229 122.468 121.223 0.026 0.000 2.081 211 L HA -0.093 4.247 4.340 0.001 0.000 0.212 211 L C 2.156 179.040 176.870 0.023 0.000 1.080 211 L CA 1.588 56.443 54.840 0.024 0.000 0.754 211 L CB -0.264 41.811 42.059 0.027 0.000 0.893 211 L HN 0.348 nan 8.230 nan 0.000 0.433 212 I N -0.877 119.708 120.570 0.024 0.000 3.966 212 I HA 0.116 4.286 4.170 0.001 0.000 0.324 212 I C -0.120 176.010 176.117 0.021 0.000 1.517 212 I CA 0.001 61.314 61.300 0.022 0.000 1.117 212 I CB -0.080 37.935 38.000 0.025 0.000 1.190 212 I HN 0.311 nan 8.210 nan 0.000 0.466 213 N N 1.738 120.450 118.700 0.020 0.000 2.727 213 N HA -0.206 4.534 4.740 0.001 0.000 0.249 213 N C -0.371 175.150 175.510 0.018 0.000 1.048 213 N CA 0.697 53.757 53.050 0.018 0.000 0.714 213 N CB -1.337 37.158 38.487 0.014 0.000 0.959 213 N HN 0.287 nan 8.380 nan 0.000 0.544 214 L N 0.675 121.911 121.223 0.021 0.000 2.334 214 L HA 0.550 4.890 4.340 0.001 0.000 0.277 214 L C 0.190 177.071 176.870 0.018 0.000 1.075 214 L CA 0.198 55.050 54.840 0.021 0.000 0.804 214 L CB 1.113 43.188 42.059 0.027 0.000 1.174 214 L HN 0.121 nan 8.230 nan 0.000 0.438 215 D N 3.290 123.697 120.400 0.012 0.000 2.584 215 D HA 0.156 4.796 4.640 0.001 0.000 0.238 215 D C -1.052 175.247 176.300 -0.001 0.000 1.302 215 D CA -0.222 53.782 54.000 0.006 0.000 0.884 215 D CB 0.653 41.456 40.800 0.005 0.000 1.456 215 D HN 0.507 nan 8.370 nan 0.000 0.528 216 E N 0.796 120.994 120.200 -0.003 0.000 2.232 216 E HA 0.505 4.855 4.350 0.001 0.000 0.264 216 E C -0.819 175.763 176.600 -0.030 0.000 0.973 216 E CA -0.699 55.694 56.400 -0.012 0.000 0.849 216 E CB 1.808 31.506 29.700 -0.003 0.000 1.198 216 E HN 0.308 nan 8.360 nan 0.000 0.407 217 N N 1.466 120.145 118.700 -0.035 0.000 2.629 217 N HA 0.269 5.009 4.740 0.001 0.000 0.277 217 N C -1.877 173.613 175.510 -0.033 0.000 1.188 217 N CA -0.239 52.781 53.050 -0.051 0.000 0.835 217 N CB 0.400 38.860 38.487 -0.045 0.000 1.420 217 N HN 0.184 nan 8.380 nan 0.000 0.542 218 I N 3.617 124.147 120.570 -0.067 0.000 2.321 218 I HA 0.317 4.488 4.170 0.001 0.000 0.291 218 I C -0.602 175.531 176.117 0.026 0.000 0.998 218 I CA -0.693 60.601 61.300 -0.009 0.000 1.227 218 I CB 0.649 38.644 38.000 -0.008 0.000 1.368 218 I HN 0.463 nan 8.210 nan 0.000 0.466 219 Y N 7.453 127.746 120.300 -0.012 0.000 2.446 219 Y HA 0.826 5.377 4.550 0.001 0.000 0.338 219 Y C -0.990 174.986 175.900 0.127 0.000 1.055 219 Y CA -1.068 57.048 58.100 0.027 0.000 1.101 219 Y CB 1.436 39.852 38.460 -0.073 0.000 1.221 219 Y HN 0.537 nan 8.280 nan 0.000 0.460 220 I N 8.266 128.548 120.570 -0.480 0.000 2.710 220 I HA 0.404 4.574 4.170 0.001 0.000 0.290 220 I C -2.991 172.927 176.117 -0.331 0.000 1.318 220 I CA -2.367 58.767 61.300 -0.277 0.000 1.045 220 I CB 2.808 40.828 38.000 0.034 0.000 1.307 220 I HN 0.478 nan 8.210 nan 0.000 0.424 221 P HA 0.274 nan 4.420 nan 0.000 0.290 221 P C -1.351 175.982 177.300 0.054 0.000 1.276 221 P CA -0.312 62.785 63.100 -0.005 0.000 0.808 221 P CB 2.014 33.758 31.700 0.072 0.000 0.966 222 V N 3.363 123.368 119.914 0.151 0.000 2.407 222 V HA 0.241 4.361 4.120 0.001 0.000 0.291 222 V C 1.060 177.263 176.094 0.182 0.000 1.018 222 V CA -0.449 61.928 62.300 0.129 0.000 0.842 222 V CB 1.351 33.265 31.823 0.152 0.000 0.996 222 V HN 0.713 nan 8.190 nan 0.000 0.426 223 T N 1.307 115.938 114.554 0.129 0.000 2.748 223 T HA 0.116 4.466 4.350 0.001 0.000 0.304 223 T C 1.178 175.977 174.700 0.165 0.000 1.041 223 T CA -0.041 62.132 62.100 0.123 0.000 1.033 223 T CB 0.920 69.842 68.868 0.089 0.000 0.995 223 T HN 0.680 nan 8.240 nan 0.000 0.536 224 K N 0.366 120.843 120.400 0.129 0.000 2.147 224 K HA -0.075 4.246 4.320 0.001 0.000 0.205 224 K C 2.387 179.082 176.600 0.158 0.000 1.049 224 K CA 1.149 57.524 56.287 0.148 0.000 0.936 224 K CB -0.771 31.782 32.500 0.088 0.000 0.722 224 K HN 0.732 nan 8.250 nan 0.000 0.446 225 A N 1.249 124.134 122.820 0.108 0.000 1.930 225 A HA -0.144 4.176 4.320 0.001 0.000 0.217 225 A C 1.712 179.339 177.584 0.071 0.000 1.175 225 A CA 1.496 53.579 52.037 0.075 0.000 0.627 225 A CB -0.323 18.710 19.000 0.056 0.000 0.815 225 A HN 0.469 nan 8.150 nan 0.000 0.443 226 E N -1.630 118.630 120.200 0.100 0.000 2.216 226 E HA -0.063 4.287 4.350 0.001 0.000 0.192 226 E C 1.594 178.222 176.600 0.047 0.000 0.988 226 E CA 0.724 57.180 56.400 0.094 0.000 0.834 226 E CB -0.183 29.574 29.700 0.095 0.000 0.772 226 E HN 0.655 nan 8.360 nan 0.000 0.479 227 F N 1.507 121.446 119.950 -0.018 0.000 2.146 227 F HA -0.080 4.447 4.527 0.001 0.000 0.298 227 F C 2.244 177.990 175.800 -0.089 0.000 1.096 227 F CA 1.189 59.170 58.000 -0.031 0.000 1.275 227 F CB -0.185 38.842 39.000 0.045 0.000 1.008 227 F HN -0.043 nan 8.300 nan 0.000 0.480 228 A N -0.582 122.269 122.820 0.052 0.000 1.972 228 A HA -0.116 4.204 4.320 0.001 0.000 0.219 228 A C 2.275 179.747 177.584 -0.186 0.000 1.169 228 A CA 1.777 53.791 52.037 -0.038 0.000 0.635 228 A CB -1.268 17.743 19.000 0.018 0.000 0.810 228 A HN 0.233 nan 8.150 nan 0.000 0.446 229 V N -0.405 119.368 119.914 -0.235 0.000 2.427 229 V HA -0.198 3.922 4.120 0.001 0.000 0.248 229 V C 2.471 178.246 176.094 -0.530 0.000 1.051 229 V CA 1.643 63.712 62.300 -0.385 0.000 1.048 229 V CB -0.677 30.838 31.823 -0.513 0.000 0.666 229 V HN 0.462 nan 8.190 nan 0.000 0.456 230 L N -0.398 120.459 121.223 -0.610 0.000 2.005 230 L HA -0.103 4.237 4.340 0.001 0.000 0.207 230 L C 2.452 178.725 176.870 -0.996 0.000 1.072 230 L CA 1.638 55.890 54.840 -0.981 0.000 0.744 230 L CB -1.037 40.370 42.059 -1.087 0.000 0.895 230 L HN 0.125 nan 8.230 nan 0.000 0.433 231 V N -1.176 118.334 119.914 -0.674 0.000 2.252 231 V HA -0.354 3.767 4.120 0.001 0.000 0.249 231 V C 2.754 178.747 176.094 -0.169 0.000 1.056 231 V CA 2.033 64.133 62.300 -0.333 0.000 1.022 231 V CB -0.870 30.844 31.823 -0.181 0.000 0.641 231 V HN 0.574 nan 8.190 nan 0.000 0.445 232 S N -0.283 115.308 115.700 -0.182 0.000 2.359 232 S HA -0.232 4.239 4.470 0.001 0.000 0.224 232 S C 2.094 176.659 174.600 -0.059 0.000 1.035 232 S CA 1.879 60.017 58.200 -0.103 0.000 1.018 232 S CB -0.401 62.715 63.200 -0.140 0.000 0.876 232 S HN 0.638 nan 8.310 nan 0.000 0.448 233 A N 0.603 123.328 122.820 -0.159 0.000 1.930 233 A HA 0.087 4.407 4.320 0.001 0.000 0.217 233 A C 1.917 179.647 177.584 0.244 0.000 1.175 233 A CA 1.320 53.336 52.037 -0.036 0.000 0.627 233 A CB -0.841 18.049 19.000 -0.183 0.000 0.815 233 A HN 0.601 nan 8.150 nan 0.000 0.443 234 F N 0.618 120.552 119.950 -0.027 0.000 2.186 234 F HA -0.070 4.458 4.527 0.001 0.000 0.299 234 F C 2.273 178.077 175.800 0.007 0.000 1.090 234 F CA 0.654 58.644 58.000 -0.017 0.000 1.307 234 F CB -1.077 37.891 39.000 -0.054 0.000 1.019 234 F HN 0.251 nan 8.300 nan 0.000 0.489 235 N N -0.181 118.649 118.700 0.217 0.000 2.244 235 N HA -0.192 4.548 4.740 0.001 0.000 0.183 235 N C 1.911 177.517 175.510 0.159 0.000 1.016 235 N CA 0.842 53.974 53.050 0.136 0.000 0.866 235 N CB -0.568 37.979 38.487 0.100 0.000 0.980 235 N HN 0.286 nan 8.380 nan 0.000 0.430 236 F N 0.937 120.922 119.950 0.059 0.000 2.163 236 F HA -0.010 4.518 4.527 0.001 0.000 0.297 236 F C 2.184 178.074 175.800 0.151 0.000 1.094 236 F CA 0.694 58.743 58.000 0.082 0.000 1.290 236 F CB -0.445 38.566 39.000 0.019 0.000 1.017 236 F HN -0.224 nan 8.300 nan 0.000 0.483 237 V N 0.935 120.906 119.914 0.094 0.000 2.548 237 V HA -0.221 3.899 4.120 0.001 0.000 0.249 237 V C 2.341 178.422 176.094 -0.023 0.000 1.055 237 V CA 1.359 63.636 62.300 -0.038 0.000 1.065 237 V CB -0.309 31.560 31.823 0.077 0.000 0.681 237 V HN 0.387 nan 8.190 nan 0.000 0.462 238 M N 0.682 120.258 119.600 -0.038 0.000 2.308 238 M HA -0.166 4.315 4.480 0.001 0.000 0.257 238 M C 0.212 176.407 176.300 -0.175 0.000 1.070 238 M CA 2.980 58.214 55.300 -0.111 0.000 1.080 238 M CB -2.410 30.123 32.600 -0.110 0.000 1.274 238 M HN 0.304 nan 8.290 nan 0.000 0.434 239 P HA -0.179 nan 4.420 nan 0.000 0.219 239 P C 1.185 178.346 177.300 -0.233 0.000 1.146 239 P CA 1.689 64.594 63.100 -0.325 0.000 0.808 239 P CB -0.441 31.059 31.700 -0.333 0.000 0.779 240 Y N -0.135 120.053 120.300 -0.186 0.000 2.314 240 Y HA -0.008 4.543 4.550 0.001 0.000 0.293 240 Y C 2.654 178.535 175.900 -0.031 0.000 1.129 240 Y CA 0.692 58.691 58.100 -0.168 0.000 1.201 240 Y CB -1.117 37.044 38.460 -0.499 0.000 0.999 240 Y HN -0.190 nan 8.280 nan 0.000 0.541 241 L N -0.632 120.613 121.223 0.037 0.000 2.291 241 L HA -0.154 4.186 4.340 0.001 0.000 0.214 241 L C 1.676 178.527 176.870 -0.032 0.000 1.120 241 L CA 0.984 55.814 54.840 -0.016 0.000 0.799 241 L CB -0.407 41.602 42.059 -0.084 0.000 0.925 241 L HN 0.303 nan 8.230 nan 0.000 0.446 242 L N -0.584 120.608 121.223 -0.053 0.000 2.509 242 L HA 0.147 4.487 4.340 0.001 0.000 0.222 242 L C 1.559 178.525 176.870 0.160 0.000 1.123 242 L CA 0.576 55.387 54.840 -0.047 0.000 0.856 242 L CB -0.288 41.572 42.059 -0.330 0.000 0.985 242 L HN 0.457 nan 8.230 nan 0.000 0.456 243 G N -1.223 107.716 108.800 0.231 0.000 2.162 243 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 243 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 243 G C 0.370 175.380 174.900 0.183 0.000 0.976 243 G CA 0.221 45.475 45.100 0.257 0.000 0.655 243 G HN 0.338 nan 8.290 nan 0.000 0.533 244 W N 0.719 121.970 121.300 -0.082 0.000 2.468 244 W HA 0.092 4.752 4.660 0.001 0.000 0.262 244 W C 2.382 178.737 176.519 -0.273 0.000 1.241 244 W CA 1.395 58.637 57.345 -0.172 0.000 1.232 244 W CB -0.764 28.606 29.460 -0.150 0.000 1.124 244 W HN 0.849 nan 8.180 nan 0.000 0.597 245 H N -2.567 116.404 119.070 -0.165 0.000 2.428 245 H HA -0.072 4.484 4.556 0.001 0.000 0.296 245 H C 2.131 177.360 175.328 -0.166 0.000 1.062 245 H CA 2.000 57.879 56.048 -0.281 0.000 1.350 245 H CB -1.032 28.462 29.762 -0.446 0.000 1.403 245 H HN 0.012 nan 8.280 nan 0.000 0.533 246 T N -1.818 112.291 114.554 -0.741 0.000 2.867 246 T HA 0.066 4.416 4.350 0.001 0.000 0.268 246 T C 2.248 176.766 174.700 -0.304 0.000 1.057 246 T CA 0.710 62.533 62.100 -0.463 0.000 1.136 246 T CB -0.455 68.146 68.868 -0.446 0.000 0.874 246 T HN 0.537 nan 8.240 nan 0.000 0.466 247 A N 2.179 124.803 122.820 -0.326 0.000 1.854 247 A HA 0.116 4.436 4.320 0.001 0.000 0.214 247 A C 2.687 179.854 177.584 -0.696 0.000 1.192 247 A CA 1.720 53.533 52.037 -0.373 0.000 0.611 247 A CB -1.140 17.622 19.000 -0.396 0.000 0.832 247 A HN 0.831 nan 8.150 nan 0.000 0.442 248 V N -1.564 117.839 119.914 -0.851 0.000 2.913 248 V HA -0.162 3.958 4.120 0.001 0.000 0.260 248 V C 1.421 177.172 176.094 -0.572 0.000 1.098 248 V CA 2.072 63.653 62.300 -1.198 0.000 1.121 248 V CB -1.185 30.235 31.823 -0.671 0.000 0.714 248 V HN 0.439 nan 8.190 nan 0.000 0.487 249 N N 1.818 120.327 118.700 -0.318 0.000 2.520 249 N HA -0.062 4.678 4.740 0.001 0.000 0.185 249 N C 1.819 177.290 175.510 -0.065 0.000 1.068 249 N CA 1.569 54.538 53.050 -0.134 0.000 0.911 249 N CB -0.016 38.418 38.487 -0.088 0.000 0.961 249 N HN 0.847 nan 8.380 nan 0.000 0.446 250 S N -0.939 114.722 115.700 -0.065 0.000 2.540 250 S HA 0.181 4.651 4.470 0.001 0.000 0.218 250 S C 0.496 175.259 174.600 0.272 0.000 0.977 250 S CA -0.590 57.659 58.200 0.081 0.000 0.918 250 S CB -0.542 62.706 63.200 0.079 0.000 0.806 250 S HN 0.154 nan 8.310 nan 0.000 0.496 251 F N 4.072 124.001 119.950 -0.035 0.000 2.652 251 F HA 0.347 4.875 4.527 0.001 0.000 0.352 251 F C 0.768 176.557 175.800 -0.019 0.000 1.259 251 F CA -0.689 57.292 58.000 -0.032 0.000 1.249 251 F CB -0.122 38.857 39.000 -0.035 0.000 1.628 251 F HN 0.314 nan 8.300 nan 0.000 0.654 252 K N 1.013 121.501 120.400 0.146 0.000 2.579 252 K HA 0.544 4.865 4.320 0.001 0.000 0.284 252 K C -3.237 173.388 176.600 0.042 0.000 0.990 252 K CA -2.099 54.235 56.287 0.079 0.000 0.880 252 K CB 0.621 33.162 32.500 0.067 0.000 1.488 252 K HN -0.096 nan 8.250 nan 0.000 0.425 253 P HA 0.108 nan 4.420 nan 0.000 0.263 253 P C -1.139 176.168 177.300 0.012 0.000 1.175 253 P CA 0.781 63.889 63.100 0.013 0.000 0.761 253 P CB 0.277 31.984 31.700 0.012 0.000 0.794 254 E N 0.000 120.203 120.200 0.004 0.000 2.725 254 E HA 0.000 4.350 4.350 0.001 0.000 0.291 254 E CA 0.000 56.401 56.400 0.002 0.000 0.976 254 E CB 0.000 29.703 29.700 0.006 0.000 0.812 254 E HN 0.000 nan 8.360 nan 0.000 0.440