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 2pbj_1_A DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.872 176.870 0.004 0.000 1.165 100 L CA 0.000 54.845 54.840 0.008 0.000 0.813 100 L CB 0.000 42.081 42.059 0.036 0.000 0.961 101 Q N 3.520 123.316 119.800 -0.007 0.000 2.274 101 Q HA 0.572 4.911 4.340 -0.001 0.000 0.256 101 Q C -1.052 174.949 176.000 0.001 0.000 0.927 101 Q CA -0.703 55.100 55.803 0.000 0.000 0.939 101 Q CB 2.467 31.200 28.738 -0.008 0.000 1.201 101 Q HN 0.338 nan 8.270 nan 0.000 0.426 102 L N 2.411 123.653 121.223 0.032 0.000 2.333 102 L HA 0.462 4.802 4.340 -0.001 0.000 0.280 102 L C -0.139 176.763 176.870 0.053 0.000 1.004 102 L CA -0.166 54.699 54.840 0.042 0.000 0.820 102 L CB 1.818 43.923 42.059 0.076 0.000 1.247 102 L HN 0.544 nan 8.230 nan 0.000 0.416 103 T N 4.121 118.680 114.554 0.008 0.000 2.812 103 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 103 T C -0.709 173.922 174.700 -0.114 0.000 0.990 103 T CA -0.350 61.701 62.100 -0.082 0.000 0.960 103 T CB 1.576 70.356 68.868 -0.146 0.000 0.948 103 T HN 0.323 nan 8.240 nan 0.000 0.438 104 L N 4.480 125.613 121.223 -0.149 0.000 2.298 104 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 104 L C -1.534 175.201 176.870 -0.225 0.000 1.013 104 L CA -0.650 54.123 54.840 -0.112 0.000 0.824 104 L CB 0.252 42.265 42.059 -0.076 0.000 1.221 104 L HN 0.558 nan 8.230 nan 0.000 0.418 105 Y N 4.558 124.865 120.300 0.012 0.000 2.327 105 Y HA 0.569 5.118 4.550 -0.001 0.000 0.336 105 Y C 0.437 176.280 175.900 -0.094 0.000 1.035 105 Y CA -0.110 57.984 58.100 -0.010 0.000 1.165 105 Y CB 0.984 39.463 38.460 0.032 0.000 1.181 105 Y HN 0.707 nan 8.280 nan 0.000 0.494 106 Q N 0.477 120.253 119.800 -0.040 0.000 2.814 106 Q HA 0.571 4.910 4.340 -0.001 0.000 0.322 106 Q C -2.221 173.682 176.000 -0.163 0.000 0.888 106 Q CA -1.214 54.510 55.803 -0.131 0.000 0.768 106 Q CB 1.800 30.527 28.738 -0.019 0.000 1.443 106 Q HN 0.460 nan 8.270 nan 0.000 0.497 107 Y N 0.653 120.979 120.300 0.044 0.000 2.426 107 Y HA 0.346 4.895 4.550 -0.001 0.000 0.325 107 Y C 0.827 176.721 175.900 -0.011 0.000 0.989 107 Y CA -1.304 56.801 58.100 0.009 0.000 1.284 107 Y CB 1.696 40.164 38.460 0.014 0.000 1.104 107 Y HN 0.828 nan 8.280 nan 0.000 0.481 108 K N 0.940 121.407 120.400 0.111 0.000 2.059 108 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 108 K C 1.528 178.120 176.600 -0.013 0.000 1.050 108 K CA 2.376 58.684 56.287 0.036 0.000 0.927 108 K CB 0.006 32.508 32.500 0.004 0.000 0.714 108 K HN 0.782 nan 8.250 nan 0.000 0.447 109 T N -1.480 113.015 114.554 -0.098 0.000 3.215 109 T HA 0.011 4.360 4.350 -0.001 0.000 0.254 109 T C 0.816 175.471 174.700 -0.076 0.000 1.149 109 T CA 0.018 62.017 62.100 -0.168 0.000 1.042 109 T CB -1.003 67.581 68.868 -0.474 0.000 0.966 109 T HN 0.328 nan 8.240 nan 0.000 0.534 110 C N 4.136 123.441 119.300 0.009 0.000 2.394 110 C HA 0.459 4.918 4.460 -0.001 0.000 0.362 110 C C -0.381 174.578 174.990 -0.051 0.000 1.268 110 C CA -2.373 56.665 59.018 0.034 0.000 1.828 110 C CB 1.110 28.994 27.740 0.240 0.000 2.442 110 C HN 0.259 nan 8.230 nan 0.000 0.549 111 P HA -0.208 nan 4.420 nan 0.000 0.216 111 P C 1.376 178.509 177.300 -0.279 0.000 1.154 111 P CA 2.019 64.924 63.100 -0.325 0.000 0.865 111 P CB -0.119 31.255 31.700 -0.542 0.000 0.789 112 F N 0.065 120.030 119.950 0.026 0.000 2.202 112 F HA -0.182 4.344 4.527 -0.001 0.000 0.301 112 F C 2.714 178.522 175.800 0.014 0.000 1.082 112 F CA 0.931 58.945 58.000 0.023 0.000 1.313 112 F CB -1.330 37.693 39.000 0.039 0.000 1.024 112 F HN 0.023 nan 8.300 nan 0.000 0.495 113 C N -1.607 117.784 119.300 0.152 0.000 2.492 113 C HA -0.074 4.385 4.460 -0.001 0.000 0.279 113 C C 3.025 178.047 174.990 0.054 0.000 1.335 113 C CA 0.862 59.932 59.018 0.087 0.000 1.734 113 C CB -0.985 26.803 27.740 0.079 0.000 2.027 113 C HN 0.505 nan 8.230 nan 0.000 0.496 114 S N 0.762 116.480 115.700 0.031 0.000 2.400 114 S HA -0.183 4.286 4.470 -0.001 0.000 0.232 114 S C 1.926 176.557 174.600 0.052 0.000 1.025 114 S CA 1.468 59.682 58.200 0.022 0.000 0.993 114 S CB -0.237 62.944 63.200 -0.033 0.000 0.808 114 S HN 0.639 nan 8.310 nan 0.000 0.478 115 K N 0.325 120.757 120.400 0.054 0.000 2.057 115 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 115 K C 2.075 178.750 176.600 0.124 0.000 1.049 115 K CA 1.493 57.839 56.287 0.098 0.000 0.931 115 K CB -0.484 32.076 32.500 0.099 0.000 0.714 115 K HN 0.277 nan 8.250 nan 0.000 0.440 116 V N 1.449 121.408 119.914 0.075 0.000 2.343 116 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 116 V C 2.366 178.495 176.094 0.057 0.000 1.051 116 V CA 1.595 63.924 62.300 0.048 0.000 1.036 116 V CB -0.481 31.319 31.823 -0.037 0.000 0.654 116 V HN 0.287 nan 8.190 nan 0.000 0.451 117 R N -0.259 120.257 120.500 0.027 0.000 2.081 117 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 117 R C 2.427 178.816 176.300 0.148 0.000 1.131 117 R CA 1.474 57.598 56.100 0.040 0.000 0.960 117 R CB -0.529 29.838 30.300 0.113 0.000 0.856 117 R HN 0.541 nan 8.270 nan 0.000 0.436 118 A N 0.386 123.325 122.820 0.198 0.000 1.940 118 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 118 A C 1.922 179.660 177.584 0.258 0.000 1.176 118 A CA 1.307 53.499 52.037 0.259 0.000 0.631 118 A CB -0.627 18.574 19.000 0.334 0.000 0.814 118 A HN 0.456 nan 8.150 nan 0.000 0.446 119 F N 0.400 120.436 119.950 0.144 0.000 2.128 119 F HA -0.060 4.467 4.527 -0.001 0.000 0.295 119 F C 1.896 177.840 175.800 0.241 0.000 1.100 119 F CA 1.627 59.751 58.000 0.206 0.000 1.260 119 F CB -0.216 38.835 39.000 0.086 0.000 1.009 119 F HN 0.129 nan 8.300 nan 0.000 0.476 120 L N 0.147 121.389 121.223 0.033 0.000 2.017 120 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 120 L C 2.206 179.105 176.870 0.048 0.000 1.073 120 L CA 1.428 56.222 54.840 -0.076 0.000 0.745 120 L CB -0.949 40.940 42.059 -0.284 0.000 0.894 120 L HN 0.111 nan 8.230 nan 0.000 0.432 121 D N -0.047 120.441 120.400 0.146 0.000 2.116 121 D HA -0.252 4.387 4.640 -0.001 0.000 0.193 121 D C 1.931 178.242 176.300 0.018 0.000 0.998 121 D CA 1.462 55.545 54.000 0.138 0.000 0.836 121 D CB -0.329 40.568 40.800 0.161 0.000 0.951 121 D HN 0.246 nan 8.370 nan 0.000 0.449 122 F N 0.832 120.706 119.950 -0.127 0.000 2.186 122 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 122 F C 1.917 177.489 175.800 -0.380 0.000 1.090 122 F CA 1.318 59.161 58.000 -0.262 0.000 1.307 122 F CB 0.049 38.865 39.000 -0.306 0.000 1.019 122 F HN 0.089 nan 8.300 nan 0.000 0.489 123 H N 0.515 119.321 119.070 -0.440 0.000 2.610 123 H HA 0.356 4.911 4.556 -0.001 0.000 0.302 123 H C 1.322 176.461 175.328 -0.314 0.000 1.063 123 H CA 0.389 56.152 56.048 -0.476 0.000 1.159 123 H CB -0.537 28.905 29.762 -0.534 0.000 1.427 123 H HN 0.286 nan 8.280 nan 0.000 0.553 124 A N 1.325 124.021 122.820 -0.208 0.000 2.500 124 A HA -0.223 4.097 4.320 -0.001 0.000 0.296 124 A C 0.354 177.920 177.584 -0.029 0.000 1.469 124 A CA 0.392 52.360 52.037 -0.114 0.000 0.793 124 A CB -2.315 16.590 19.000 -0.159 0.000 1.042 124 A HN 0.436 nan 8.150 nan 0.000 0.409 125 L N 1.266 122.510 121.223 0.035 0.000 2.276 125 L HA 0.401 4.740 4.340 -0.001 0.000 0.286 125 L C -1.594 175.384 176.870 0.179 0.000 1.061 125 L CA -2.020 52.876 54.840 0.093 0.000 0.807 125 L CB 1.206 43.321 42.059 0.094 0.000 1.177 125 L HN 0.275 nan 8.230 nan 0.000 0.429 126 P HA 0.197 nan 4.420 nan 0.000 0.276 126 P C -1.595 175.789 177.300 0.140 0.000 1.230 126 P CA 0.034 63.158 63.100 0.040 0.000 0.776 126 P CB 0.732 32.428 31.700 -0.007 0.000 0.888 127 Y N -1.226 119.059 120.300 -0.026 0.000 2.624 127 Y HA 0.508 5.057 4.550 -0.001 0.000 0.334 127 Y C -1.092 174.779 175.900 -0.049 0.000 1.155 127 Y CA -1.241 56.838 58.100 -0.034 0.000 1.046 127 Y CB 1.033 39.481 38.460 -0.021 0.000 1.316 127 Y HN 0.261 nan 8.280 nan 0.000 0.457 128 Q N 1.923 121.758 119.800 0.058 0.000 2.306 128 Q HA 0.680 5.019 4.340 -0.001 0.000 0.265 128 Q C -1.044 174.973 176.000 0.027 0.000 1.022 128 Q CA -1.431 54.346 55.803 -0.044 0.000 0.853 128 Q CB 3.249 31.945 28.738 -0.070 0.000 1.327 128 Q HN 0.778 nan 8.270 nan 0.000 0.449 129 V N -0.944 118.959 119.914 -0.019 0.000 2.555 129 V HA 0.754 4.873 4.120 -0.001 0.000 0.302 129 V C -0.584 175.447 176.094 -0.106 0.000 1.038 129 V CA -0.806 61.481 62.300 -0.022 0.000 0.887 129 V CB 1.614 33.481 31.823 0.073 0.000 0.991 129 V HN 0.531 nan 8.190 nan 0.000 0.434 130 V N 2.920 122.714 119.914 -0.201 0.000 2.376 130 V HA 0.664 4.783 4.120 -0.001 0.000 0.287 130 V C -0.220 175.845 176.094 -0.047 0.000 1.015 130 V CA -0.314 61.901 62.300 -0.142 0.000 0.834 130 V CB 1.228 32.920 31.823 -0.218 0.000 1.001 130 V HN 1.163 nan 8.190 nan 0.000 0.428 131 E N 4.724 124.927 120.200 0.005 0.000 2.366 131 E HA 0.356 4.706 4.350 -0.001 0.000 0.266 131 E C -0.567 176.073 176.600 0.067 0.000 1.015 131 E CA 0.124 56.548 56.400 0.040 0.000 0.906 131 E CB 1.262 30.991 29.700 0.047 0.000 0.979 131 E HN 0.719 nan 8.360 nan 0.000 0.443 132 V N 5.643 125.600 119.914 0.073 0.000 2.465 132 V HA 0.143 4.262 4.120 -0.001 0.000 0.279 132 V C 0.534 176.723 176.094 0.158 0.000 1.045 132 V CA -0.932 61.423 62.300 0.092 0.000 0.938 132 V CB 1.311 33.105 31.823 -0.048 0.000 0.986 132 V HN 0.693 nan 8.190 nan 0.000 0.467 133 N N 7.750 126.479 118.700 0.048 0.000 2.406 133 N HA 0.087 4.827 4.740 -0.001 0.000 0.265 133 N C -1.182 174.281 175.510 -0.079 0.000 1.203 133 N CA -1.472 51.508 53.050 -0.116 0.000 0.945 133 N CB 1.525 39.943 38.487 -0.115 0.000 1.165 133 N HN 0.388 nan 8.380 nan 0.000 0.485 134 P HA -0.132 nan 4.420 nan 0.000 0.223 134 P C 1.159 178.372 177.300 -0.145 0.000 1.144 134 P CA 0.769 63.733 63.100 -0.227 0.000 0.783 134 P CB 0.587 31.977 31.700 -0.517 0.000 0.771 135 V N -0.276 119.524 119.914 -0.191 0.000 2.403 135 V HA -0.063 4.056 4.120 -0.001 0.000 0.239 135 V C 2.655 178.731 176.094 -0.030 0.000 1.041 135 V CA 1.256 63.517 62.300 -0.065 0.000 1.051 135 V CB -0.833 30.973 31.823 -0.028 0.000 0.704 135 V HN -0.018 nan 8.190 nan 0.000 0.472 136 L N -0.966 120.233 121.223 -0.040 0.000 2.416 136 L HA 0.207 4.546 4.340 -0.001 0.000 0.216 136 L C 1.277 178.147 176.870 -0.000 0.000 1.098 136 L CA 0.222 55.055 54.840 -0.012 0.000 0.840 136 L CB -0.262 41.792 42.059 -0.008 0.000 0.981 136 L HN 0.273 nan 8.230 nan 0.000 0.462 137 R N -0.431 120.074 120.500 0.009 0.000 3.722 137 R HA -0.276 4.063 4.340 -0.001 0.000 0.284 137 R C 1.486 177.796 176.300 0.016 0.000 1.165 137 R CA 0.360 56.479 56.100 0.032 0.000 0.779 137 R CB -2.093 28.228 30.300 0.034 0.000 1.179 137 R HN 0.475 nan 8.270 nan 0.000 0.491 138 A N 1.796 124.630 122.820 0.023 0.000 1.917 138 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 138 A C 2.011 179.636 177.584 0.067 0.000 1.182 138 A CA 1.783 53.840 52.037 0.035 0.000 0.633 138 A CB -0.274 18.748 19.000 0.036 0.000 0.819 138 A HN 0.551 nan 8.150 nan 0.000 0.448 139 E N -0.219 120.038 120.200 0.096 0.000 2.463 139 E HA -0.133 4.216 4.350 -0.001 0.000 0.201 139 E C 1.251 177.967 176.600 0.193 0.000 1.045 139 E CA 0.688 57.195 56.400 0.179 0.000 0.872 139 E CB -0.337 29.496 29.700 0.222 0.000 0.797 139 E HN 0.553 nan 8.360 nan 0.000 0.538 140 I N 0.395 120.982 120.570 0.028 0.000 3.854 140 I HA 0.045 4.214 4.170 -0.001 0.000 0.312 140 I C 0.264 176.167 176.117 -0.357 0.000 1.273 140 I CA -0.121 61.035 61.300 -0.240 0.000 1.298 140 I CB -0.141 37.722 38.000 -0.228 0.000 1.071 140 I HN -0.156 nan 8.210 nan 0.000 0.428 141 K N 2.226 122.569 120.400 -0.094 0.000 2.163 141 K HA -0.021 4.298 4.320 -0.001 0.000 0.267 141 K C 0.298 176.939 176.600 0.068 0.000 1.098 141 K CA 0.311 56.563 56.287 -0.059 0.000 1.062 141 K CB -0.877 31.626 32.500 0.005 0.000 1.033 141 K HN 0.387 nan 8.250 nan 0.000 0.396 142 F N -1.801 118.100 119.950 -0.082 0.000 3.014 142 F HA 0.038 4.564 4.527 -0.001 0.000 0.437 142 F C -0.104 175.647 175.800 -0.081 0.000 0.961 142 F CA -0.654 57.298 58.000 -0.081 0.000 0.672 142 F CB -0.177 38.758 39.000 -0.108 0.000 1.667 142 F HN 0.132 nan 8.300 nan 0.000 0.479 143 S N 1.520 116.700 115.700 -0.867 0.000 2.451 143 S HA 0.507 4.976 4.470 -0.001 0.000 0.301 143 S C 0.988 175.421 174.600 -0.278 0.000 1.116 143 S CA 0.215 58.026 58.200 -0.648 0.000 1.093 143 S CB 1.523 64.129 63.200 -0.991 0.000 1.017 143 S HN 0.512 nan 8.310 nan 0.000 0.482 144 S N 3.823 119.457 115.700 -0.109 0.000 2.489 144 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 144 S C 0.360 174.942 174.600 -0.030 0.000 0.995 144 S CA 0.038 58.206 58.200 -0.054 0.000 0.934 144 S CB -0.492 62.704 63.200 -0.007 0.000 0.771 144 S HN 0.799 nan 8.310 nan 0.000 0.522 145 Y N 3.349 123.563 120.300 -0.142 0.000 2.404 145 Y HA 0.394 4.944 4.550 -0.001 0.000 0.344 145 Y C 0.822 176.630 175.900 -0.154 0.000 0.995 145 Y CA -1.007 57.032 58.100 -0.103 0.000 1.201 145 Y CB 0.488 38.905 38.460 -0.072 0.000 1.151 145 Y HN -0.089 nan 8.280 nan 0.000 0.517 146 R N 5.192 125.407 120.500 -0.475 0.000 2.449 146 R HA 0.145 4.484 4.340 -0.001 0.000 0.262 146 R C -0.612 175.468 176.300 -0.366 0.000 1.006 146 R CA 0.122 56.012 56.100 -0.350 0.000 1.104 146 R CB -0.235 29.919 30.300 -0.244 0.000 1.206 146 R HN 0.633 nan 8.270 nan 0.000 0.538 147 K N 0.202 120.287 120.400 -0.524 0.000 2.375 147 K HA 0.378 4.697 4.320 -0.001 0.000 0.249 147 K C -0.621 175.989 176.600 0.017 0.000 0.942 147 K CA -0.746 55.401 56.287 -0.233 0.000 0.806 147 K CB 3.095 35.417 32.500 -0.296 0.000 1.227 147 K HN -0.119 nan 8.250 nan 0.000 0.430 148 V N -0.115 119.788 119.914 -0.018 0.000 2.667 148 V HA 0.647 4.766 4.120 -0.001 0.000 0.308 148 V C -2.500 173.601 176.094 0.011 0.000 1.048 148 V CA -2.164 60.080 62.300 -0.094 0.000 0.928 148 V CB 1.485 33.004 31.823 -0.506 0.000 1.004 148 V HN 0.658 nan 8.190 nan 0.000 0.444 149 P HA 0.478 nan 4.420 nan 0.000 0.274 149 P C -0.886 176.416 177.300 0.004 0.000 1.237 149 P CA -0.171 62.926 63.100 -0.004 0.000 0.793 149 P CB 1.305 33.008 31.700 0.006 0.000 0.977 150 I N 1.245 121.839 120.570 0.040 0.000 2.686 150 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 150 I C -0.511 175.689 176.117 0.140 0.000 1.114 150 I CA -1.004 60.309 61.300 0.022 0.000 1.038 150 I CB 2.584 40.602 38.000 0.029 0.000 1.238 150 I HN 0.243 nan 8.210 nan 0.000 0.420 151 L N 7.430 128.687 121.223 0.057 0.000 2.441 151 L HA 0.620 4.959 4.340 -0.001 0.000 0.270 151 L C -1.097 175.818 176.870 0.076 0.000 0.973 151 L CA -0.628 54.263 54.840 0.085 0.000 0.842 151 L CB 1.746 43.784 42.059 -0.035 0.000 1.239 151 L HN 0.450 nan 8.230 nan 0.000 0.406 152 V N 3.008 123.021 119.914 0.164 0.000 2.407 152 V HA 0.926 5.046 4.120 -0.001 0.000 0.278 152 V C 0.134 176.244 176.094 0.027 0.000 1.037 152 V CA 0.134 62.491 62.300 0.095 0.000 0.900 152 V CB 1.177 33.079 31.823 0.131 0.000 0.983 152 V HN 0.886 nan 8.190 nan 0.000 0.459 153 A N 5.043 127.848 122.820 -0.024 0.000 2.305 153 A HA 0.767 5.086 4.320 -0.001 0.000 0.322 153 A C -0.222 177.331 177.584 -0.052 0.000 1.187 153 A CA -0.705 51.297 52.037 -0.058 0.000 0.825 153 A CB 1.098 20.023 19.000 -0.124 0.000 1.164 153 A HN 0.950 nan 8.150 nan 0.000 0.498 154 Q N 0.861 120.634 119.800 -0.044 0.000 2.340 154 Q HA 0.436 4.775 4.340 -0.001 0.000 0.268 154 Q C -1.469 174.512 176.000 -0.032 0.000 1.031 154 Q CA -0.404 55.378 55.803 -0.035 0.000 0.804 154 Q CB 2.195 30.918 28.738 -0.025 0.000 1.286 154 Q HN 0.740 nan 8.270 nan 0.000 0.448 155 E N 1.404 121.589 120.200 -0.025 0.000 2.751 155 E HA 0.328 4.677 4.350 -0.001 0.000 0.219 155 E C 0.445 177.042 176.600 -0.004 0.000 1.060 155 E CA 0.238 56.632 56.400 -0.010 0.000 0.893 155 E CB 0.929 30.627 29.700 -0.003 0.000 1.300 155 E HN 0.900 nan 8.360 nan 0.000 0.433 156 G N 2.647 111.444 108.800 -0.005 0.000 2.815 156 G HA2 -0.494 3.466 3.960 -0.001 0.000 0.326 156 G HA3 -0.494 3.466 3.960 -0.001 0.000 0.326 156 G C 1.308 176.203 174.900 -0.008 0.000 1.191 156 G CA 0.735 45.832 45.100 -0.005 0.000 0.965 156 G HN 0.532 nan 8.290 nan 0.000 0.564 157 E N 1.175 121.372 120.200 -0.006 0.000 2.086 157 E HA 0.174 4.524 4.350 -0.001 0.000 0.190 157 E C 1.576 178.170 176.600 -0.010 0.000 0.975 157 E CA 1.196 57.592 56.400 -0.007 0.000 0.813 157 E CB -0.564 29.133 29.700 -0.004 0.000 0.768 157 E HN 0.476 nan 8.360 nan 0.000 0.457 158 S N 0.801 116.496 115.700 -0.008 0.000 2.593 158 S HA 0.333 4.802 4.470 -0.001 0.000 0.269 158 S C 0.126 174.715 174.600 -0.019 0.000 1.334 158 S CA 0.156 58.349 58.200 -0.011 0.000 1.015 158 S CB 0.742 63.937 63.200 -0.008 0.000 0.912 158 S HN 0.478 nan 8.310 nan 0.000 0.541 159 S N 1.808 117.495 115.700 -0.021 0.000 2.582 159 S HA 0.361 4.830 4.470 -0.001 0.000 0.296 159 S C -1.652 172.936 174.600 -0.021 0.000 1.118 159 S CA -1.098 57.087 58.200 -0.025 0.000 0.947 159 S CB 1.081 64.266 63.200 -0.025 0.000 1.131 159 S HN 0.620 nan 8.310 nan 0.000 0.453 160 Q N 2.773 122.555 119.800 -0.030 0.000 2.377 160 Q HA 0.509 4.848 4.340 -0.001 0.000 0.271 160 Q C -1.046 174.942 176.000 -0.021 0.000 1.077 160 Q CA -0.767 55.020 55.803 -0.026 0.000 0.820 160 Q CB 1.794 30.506 28.738 -0.043 0.000 1.347 160 Q HN 0.872 nan 8.270 nan 0.000 0.444 161 Q N 2.713 122.508 119.800 -0.009 0.000 2.340 161 Q HA 0.485 4.824 4.340 -0.001 0.000 0.259 161 Q C -1.192 174.755 176.000 -0.088 0.000 0.964 161 Q CA -0.410 55.388 55.803 -0.008 0.000 0.900 161 Q CB 0.838 29.602 28.738 0.044 0.000 1.228 161 Q HN 0.670 nan 8.270 nan 0.000 0.449 162 L N 4.044 125.189 121.223 -0.129 0.000 2.289 162 L HA 0.363 4.703 4.340 -0.001 0.000 0.285 162 L C 0.398 177.053 176.870 -0.358 0.000 1.049 162 L CA -0.819 53.883 54.840 -0.230 0.000 0.804 162 L CB 0.959 42.889 42.059 -0.215 0.000 1.195 162 L HN 0.716 nan 8.230 nan 0.000 0.428 163 N N 0.581 118.922 118.700 -0.599 0.000 2.418 163 N HA -0.021 4.718 4.740 -0.001 0.000 0.199 163 N C 0.276 175.238 175.510 -0.912 0.000 1.044 163 N CA 0.269 52.731 53.050 -0.980 0.000 0.943 163 N CB 0.114 37.611 38.487 -1.651 0.000 1.154 163 N HN 0.635 nan 8.380 nan 0.000 0.467 164 D N 0.940 120.652 120.400 -1.146 0.000 2.423 164 D HA -0.036 4.603 4.640 -0.001 0.000 0.238 164 D C 1.175 177.212 176.300 -0.438 0.000 1.142 164 D CA 0.133 53.718 54.000 -0.693 0.000 0.884 164 D CB 1.134 41.437 40.800 -0.828 0.000 1.199 164 D HN 0.223 nan 8.370 nan 0.000 0.438 165 S N 1.946 117.507 115.700 -0.232 0.000 2.382 165 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 165 S C 1.783 176.283 174.600 -0.168 0.000 1.027 165 S CA 1.402 59.524 58.200 -0.129 0.000 0.991 165 S CB -0.074 63.160 63.200 0.058 0.000 0.823 165 S HN 0.426 nan 8.310 nan 0.000 0.469 166 S N 1.041 116.640 115.700 -0.170 0.000 2.414 166 S HA 0.104 4.573 4.470 -0.001 0.000 0.227 166 S C 1.883 176.265 174.600 -0.363 0.000 1.022 166 S CA 0.875 58.967 58.200 -0.179 0.000 0.958 166 S CB -0.361 62.757 63.200 -0.137 0.000 0.797 166 S HN 0.422 nan 8.310 nan 0.000 0.493 167 V N 2.252 121.885 119.914 -0.468 0.000 2.427 167 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 167 V C 2.048 177.793 176.094 -0.582 0.000 1.051 167 V CA 1.324 63.250 62.300 -0.625 0.000 1.048 167 V CB -0.639 30.774 31.823 -0.684 0.000 0.666 167 V HN 0.443 nan 8.190 nan 0.000 0.456 168 I N -0.222 120.068 120.570 -0.467 0.000 2.142 168 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 168 I C 2.320 178.155 176.117 -0.471 0.000 1.078 168 I CA 1.936 63.002 61.300 -0.390 0.000 1.343 168 I CB -0.359 37.460 38.000 -0.301 0.000 1.046 168 I HN 0.216 nan 8.210 nan 0.000 0.405 169 I N 0.158 120.396 120.570 -0.553 0.000 2.208 169 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 169 I C 2.559 178.208 176.117 -0.779 0.000 1.097 169 I CA 1.379 62.122 61.300 -0.928 0.000 1.363 169 I CB -0.315 37.285 38.000 -0.666 0.000 1.051 169 I HN 0.183 nan 8.210 nan 0.000 0.413 170 S N 0.515 115.899 115.700 -0.526 0.000 2.387 170 S HA -0.044 4.425 4.470 -0.001 0.000 0.226 170 S C 2.212 176.630 174.600 -0.303 0.000 1.026 170 S CA 1.055 59.018 58.200 -0.395 0.000 0.972 170 S CB -0.222 62.672 63.200 -0.510 0.000 0.814 170 S HN 0.520 nan 8.310 nan 0.000 0.477 171 A N 1.947 124.524 122.820 -0.404 0.000 1.835 171 A HA -0.026 4.294 4.320 -0.001 0.000 0.215 171 A C 2.021 179.608 177.584 0.005 0.000 1.199 171 A CA 1.213 53.190 52.037 -0.101 0.000 0.615 171 A CB -0.939 17.976 19.000 -0.143 0.000 0.838 171 A HN 0.357 nan 8.150 nan 0.000 0.444 172 L N -0.102 121.065 121.223 -0.093 0.000 2.043 172 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 172 L C 2.404 179.400 176.870 0.211 0.000 1.075 172 L CA 2.477 57.356 54.840 0.066 0.000 0.752 172 L CB -0.975 41.127 42.059 0.073 0.000 0.891 172 L HN 0.504 nan 8.230 nan 0.000 0.432 173 K N -0.367 120.066 120.400 0.054 0.000 2.002 173 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 173 K C 2.177 178.847 176.600 0.117 0.000 1.048 173 K CA 2.141 58.511 56.287 0.137 0.000 0.930 173 K CB -0.765 31.755 32.500 0.032 0.000 0.714 173 K HN 0.473 nan 8.250 nan 0.000 0.438 174 T N -1.690 112.933 114.554 0.116 0.000 2.881 174 T HA -0.195 4.155 4.350 -0.001 0.000 0.270 174 T C 1.974 176.757 174.700 0.139 0.000 1.068 174 T CA 1.245 63.422 62.100 0.129 0.000 1.131 174 T CB -0.691 68.294 68.868 0.195 0.000 0.871 174 T HN 0.338 nan 8.240 nan 0.000 0.479 175 Y N 1.955 122.300 120.300 0.075 0.000 2.181 175 Y HA 0.105 4.654 4.550 -0.001 0.000 0.288 175 Y C 2.035 177.968 175.900 0.055 0.000 1.146 175 Y CA 1.113 59.253 58.100 0.067 0.000 1.164 175 Y CB -0.466 38.027 38.460 0.055 0.000 0.982 175 Y HN 0.197 nan 8.280 nan 0.000 0.515 176 L N -0.345 120.888 121.223 0.017 0.000 2.191 176 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 176 L C 2.444 179.252 176.870 -0.105 0.000 1.103 176 L CA 1.249 56.048 54.840 -0.069 0.000 0.769 176 L CB -0.585 41.519 42.059 0.075 0.000 0.908 176 L HN 0.406 nan 8.230 nan 0.000 0.438 177 V N -3.655 116.223 119.914 -0.060 0.000 3.085 177 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 177 V C 2.285 178.341 176.094 -0.064 0.000 1.114 177 V CA 1.182 63.451 62.300 -0.051 0.000 1.108 177 V CB 0.490 32.299 31.823 -0.023 0.000 0.798 177 V HN 0.414 nan 8.190 nan 0.000 0.471 178 S N 0.053 115.717 115.700 -0.060 0.000 2.470 178 S HA 0.302 4.771 4.470 -0.001 0.000 0.222 178 S C 2.016 176.565 174.600 -0.084 0.000 1.024 178 S CA 1.230 59.407 58.200 -0.037 0.000 0.931 178 S CB 0.152 63.366 63.200 0.024 0.000 0.791 178 S HN 1.922 nan 8.310 nan 0.000 0.513 179 G N 1.140 109.812 108.800 -0.213 0.000 2.212 179 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.266 179 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.266 179 G C 0.014 174.846 174.900 -0.113 0.000 0.978 179 G CA 0.528 45.462 45.100 -0.275 0.000 0.632 179 G HN 0.931 nan 8.290 nan 0.000 0.537 180 Q N 2.030 121.829 119.800 -0.003 0.000 2.349 180 Q HA 0.335 4.674 4.340 -0.001 0.000 0.287 180 Q C -1.773 174.340 176.000 0.188 0.000 1.044 180 Q CA -0.757 55.106 55.803 0.099 0.000 0.918 180 Q CB 0.492 29.316 28.738 0.143 0.000 1.242 180 Q HN 0.327 nan 8.270 nan 0.000 0.405 181 P HA -0.133 nan 4.420 nan 0.000 0.260 181 P C 0.303 177.697 177.300 0.157 0.000 1.185 181 P CA 0.078 63.283 63.100 0.175 0.000 0.763 181 P CB 0.644 32.402 31.700 0.096 0.000 0.776 182 L N 4.666 125.982 121.223 0.154 0.000 2.189 182 L HA -0.212 4.127 4.340 -0.001 0.000 0.214 182 L C 2.400 179.262 176.870 -0.013 0.000 1.097 182 L CA 1.943 56.803 54.840 0.033 0.000 0.764 182 L CB -1.042 40.904 42.059 -0.188 0.000 0.900 182 L HN 0.490 nan 8.230 nan 0.000 0.436 183 E N -1.421 118.769 120.200 -0.017 0.000 2.268 183 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 183 E C 1.557 178.114 176.600 -0.072 0.000 0.995 183 E CA 1.419 57.797 56.400 -0.038 0.000 0.836 183 E CB -0.318 29.368 29.700 -0.023 0.000 0.763 183 E HN 0.671 nan 8.360 nan 0.000 0.491 184 E N 0.783 120.936 120.200 -0.078 0.000 2.140 184 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 184 E C 2.231 178.572 176.600 -0.432 0.000 0.973 184 E CA 0.429 56.715 56.400 -0.189 0.000 0.829 184 E CB 0.048 29.699 29.700 -0.081 0.000 0.781 184 E HN 0.315 nan 8.360 nan 0.000 0.466 185 I N 2.297 122.753 120.570 -0.190 0.000 2.226 185 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 185 I C 2.689 178.768 176.117 -0.064 0.000 1.100 185 I CA 1.011 62.251 61.300 -0.100 0.000 1.374 185 I CB -0.552 37.567 38.000 0.200 0.000 1.057 185 I HN 0.176 nan 8.210 nan 0.000 0.413 186 I N -1.783 118.783 120.570 -0.006 0.000 2.850 186 I HA -0.188 3.981 4.170 -0.001 0.000 0.266 186 I C 2.241 178.363 176.117 0.010 0.000 1.257 186 I CA 1.266 62.620 61.300 0.089 0.000 1.465 186 I CB -0.805 37.204 38.000 0.014 0.000 1.091 186 I HN 0.088 nan 8.210 nan 0.000 0.467 187 T N 0.680 115.101 114.554 -0.221 0.000 2.951 187 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 187 T C 1.327 175.904 174.700 -0.205 0.000 1.073 187 T CA 1.289 63.237 62.100 -0.254 0.000 1.134 187 T CB -0.362 68.270 68.868 -0.393 0.000 0.884 187 T HN 0.599 nan 8.240 nan 0.000 0.479 188 Y N -0.841 119.388 120.300 -0.119 0.000 2.502 188 Y HA 0.159 4.708 4.550 -0.001 0.000 0.295 188 Y C 0.034 175.613 175.900 -0.535 0.000 1.193 188 Y CA -0.286 57.621 58.100 -0.323 0.000 1.295 188 Y CB 0.001 38.201 38.460 -0.434 0.000 1.059 188 Y HN 0.256 nan 8.280 nan 0.000 0.514 189 Y N 0.825 121.230 120.300 0.174 0.000 2.480 189 Y HA 0.269 4.818 4.550 -0.001 0.000 0.356 189 Y C -2.298 173.722 175.900 0.199 0.000 0.922 189 Y CA -3.040 55.162 58.100 0.171 0.000 1.146 189 Y CB 0.091 38.620 38.460 0.116 0.000 1.185 189 Y HN -0.056 nan 8.280 nan 0.000 0.624 190 P HA -0.033 nan 4.420 nan 0.000 0.265 190 P C -0.079 177.243 177.300 0.037 0.000 1.187 190 P CA 0.345 63.511 63.100 0.110 0.000 0.766 190 P CB 1.186 32.914 31.700 0.046 0.000 0.820 191 A N 5.151 127.923 122.820 -0.081 0.000 2.347 191 A HA 0.396 4.716 4.320 -0.001 0.000 0.287 191 A C 0.558 177.960 177.584 -0.303 0.000 1.199 191 A CA -0.486 51.264 52.037 -0.477 0.000 0.851 191 A CB -0.468 18.324 19.000 -0.346 0.000 1.118 191 A HN 0.509 nan 8.150 nan 0.000 0.525 192 M N 4.876 124.277 119.600 -0.332 0.000 2.080 192 M HA 0.219 4.699 4.480 -0.001 0.000 0.350 192 M C 0.453 176.653 176.300 -0.167 0.000 1.143 192 M CA -0.602 54.591 55.300 -0.179 0.000 1.064 192 M CB 0.973 33.503 32.600 -0.117 0.000 1.429 192 M HN 0.711 nan 8.290 nan 0.000 0.418 193 K N 3.219 123.545 120.400 -0.125 0.000 2.154 193 K HA 0.822 5.142 4.320 -0.001 0.000 0.264 193 K C -1.198 175.361 176.600 -0.067 0.000 1.008 193 K CA -0.096 56.133 56.287 -0.096 0.000 0.937 193 K CB 1.354 33.809 32.500 -0.074 0.000 1.002 193 K HN 0.749 nan 8.250 nan 0.000 0.469 194 A N 2.093 124.880 122.820 -0.055 0.000 2.590 194 A HA 0.378 4.697 4.320 -0.001 0.000 0.296 194 A C -1.565 175.999 177.584 -0.033 0.000 1.050 194 A CA -0.817 51.196 52.037 -0.040 0.000 0.697 194 A CB 1.211 20.189 19.000 -0.036 0.000 1.277 194 A HN 0.343 nan 8.150 nan 0.000 0.411 195 V N 2.812 122.710 119.914 -0.026 0.000 2.406 195 V HA 0.195 4.315 4.120 -0.001 0.000 0.272 195 V C 1.017 177.099 176.094 -0.019 0.000 1.043 195 V CA -0.362 61.924 62.300 -0.023 0.000 0.915 195 V CB 0.890 32.701 31.823 -0.021 0.000 0.988 195 V HN 0.955 nan 8.190 nan 0.000 0.466 196 N N 3.128 121.817 118.700 -0.019 0.000 2.265 196 N HA -0.086 4.654 4.740 -0.001 0.000 0.231 196 N C 0.400 175.903 175.510 -0.013 0.000 1.266 196 N CA -0.145 52.897 53.050 -0.014 0.000 0.862 196 N CB 0.578 39.056 38.487 -0.015 0.000 1.100 196 N HN 0.686 nan 8.380 nan 0.000 0.439 197 D N 0.231 120.625 120.400 -0.010 0.000 2.371 197 D HA -0.089 4.550 4.640 -0.001 0.000 0.221 197 D C 0.585 176.878 176.300 -0.011 0.000 0.986 197 D CA 0.814 54.808 54.000 -0.010 0.000 0.899 197 D CB 0.218 41.013 40.800 -0.008 0.000 0.902 197 D HN 0.476 nan 8.370 nan 0.000 0.530 198 Q N -0.837 118.956 119.800 -0.013 0.000 2.247 198 Q HA 0.277 4.617 4.340 -0.001 0.000 0.211 198 Q C 1.311 177.302 176.000 -0.015 0.000 0.861 198 Q CA 0.416 56.211 55.803 -0.014 0.000 0.949 198 Q CB 0.840 29.568 28.738 -0.015 0.000 1.115 198 Q HN 0.210 nan 8.270 nan 0.000 0.507 199 G N 1.731 110.522 108.800 -0.015 0.000 2.141 199 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.242 199 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.242 199 G C 0.010 174.899 174.900 -0.018 0.000 0.982 199 G CA 0.345 45.436 45.100 -0.016 0.000 0.662 199 G HN 0.279 nan 8.290 nan 0.000 0.527 200 K N 0.849 121.237 120.400 -0.019 0.000 2.183 200 K HA 0.414 4.733 4.320 -0.001 0.000 0.274 200 K C -0.031 176.553 176.600 -0.026 0.000 1.009 200 K CA -0.717 55.556 56.287 -0.023 0.000 0.888 200 K CB 0.569 33.056 32.500 -0.022 0.000 1.078 200 K HN 0.048 nan 8.250 nan 0.000 0.459 201 E N 3.165 123.347 120.200 -0.031 0.000 2.328 201 E HA 0.034 4.383 4.350 -0.001 0.000 0.265 201 E C -0.624 175.951 176.600 -0.043 0.000 1.057 201 E CA 0.058 56.435 56.400 -0.037 0.000 0.916 201 E CB 0.835 30.511 29.700 -0.039 0.000 0.993 201 E HN 0.439 nan 8.360 nan 0.000 0.446 202 V N 1.290 121.177 119.914 -0.044 0.000 2.735 202 V HA 0.641 4.760 4.120 -0.001 0.000 0.310 202 V C -0.190 175.863 176.094 -0.068 0.000 1.061 202 V CA -0.738 61.533 62.300 -0.047 0.000 0.913 202 V CB 2.242 34.047 31.823 -0.029 0.000 1.005 202 V HN 0.416 nan 8.190 nan 0.000 0.428 203 T N 3.489 117.994 114.554 -0.081 0.000 2.792 203 T HA 0.665 5.014 4.350 -0.001 0.000 0.280 203 T C -0.749 173.850 174.700 -0.169 0.000 0.990 203 T CA -0.113 61.893 62.100 -0.157 0.000 0.960 203 T CB 1.420 70.185 68.868 -0.172 0.000 0.939 203 T HN 1.031 nan 8.240 nan 0.000 0.439 204 E N 1.801 121.863 120.200 -0.230 0.000 2.277 204 E HA 0.600 4.950 4.350 -0.001 0.000 0.266 204 E C -1.666 174.747 176.600 -0.311 0.000 0.901 204 E CA -1.009 55.312 56.400 -0.131 0.000 0.782 204 E CB 0.851 30.533 29.700 -0.030 0.000 1.228 204 E HN 0.409 nan 8.360 nan 0.000 0.424 205 F N 1.851 121.803 119.950 0.003 0.000 2.385 205 F HA 0.510 5.037 4.527 -0.001 0.000 0.360 205 F C 1.089 176.910 175.800 0.034 0.000 1.122 205 F CA -0.403 57.606 58.000 0.014 0.000 1.090 205 F CB 1.763 40.751 39.000 -0.020 0.000 1.150 205 F HN 0.532 nan 8.300 nan 0.000 0.472 206 G N 2.424 111.318 108.800 0.158 0.000 2.554 206 G HA2 0.084 4.043 3.960 -0.001 0.000 0.238 206 G HA3 0.084 4.043 3.960 -0.001 0.000 0.238 206 G C 0.566 175.608 174.900 0.238 0.000 1.259 206 G CA -0.435 44.750 45.100 0.141 0.000 0.843 206 G HN 0.848 nan 8.290 nan 0.000 0.582 207 N N -0.299 118.520 118.700 0.198 0.000 2.717 207 N HA -0.268 4.472 4.740 -0.001 0.000 0.248 207 N C 1.742 177.531 175.510 0.465 0.000 1.099 207 N CA 1.424 54.651 53.050 0.295 0.000 0.843 207 N CB -0.758 37.853 38.487 0.207 0.000 1.155 207 N HN 0.978 nan 8.380 nan 0.000 0.580 208 K N 0.163 120.717 120.400 0.258 0.000 2.207 208 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 208 K C 0.830 177.323 176.600 -0.178 0.000 1.046 208 K CA 1.901 58.153 56.287 -0.059 0.000 0.929 208 K CB -0.440 31.866 32.500 -0.324 0.000 0.720 208 K HN 0.505 nan 8.250 nan 0.000 0.463 209 Y N -0.844 119.617 120.300 0.269 0.000 2.658 209 Y HA 0.217 4.766 4.550 -0.001 0.000 0.276 209 Y C -0.058 176.064 175.900 0.371 0.000 1.167 209 Y CA -1.245 57.005 58.100 0.250 0.000 1.230 209 Y CB 0.345 38.944 38.460 0.232 0.000 1.144 209 Y HN 0.180 nan 8.280 nan 0.000 0.529 210 W N 2.273 123.766 121.300 0.321 0.000 2.538 210 W HA 0.460 5.119 4.660 -0.001 0.000 0.322 210 W C -1.766 174.959 176.519 0.342 0.000 1.028 210 W CA -1.216 56.299 57.345 0.284 0.000 1.228 210 W CB 1.183 30.769 29.460 0.210 0.000 1.356 210 W HN -0.200 nan 8.180 nan 0.000 0.452 211 L N 6.852 127.906 121.223 -0.283 0.000 2.360 211 L HA 0.102 4.441 4.340 -0.001 0.000 0.276 211 L C 0.663 177.442 176.870 -0.151 0.000 1.121 211 L CA -0.366 54.423 54.840 -0.085 0.000 0.845 211 L CB 0.860 42.883 42.059 -0.059 0.000 1.143 211 L HN 0.337 nan 8.230 nan 0.000 0.452 212 M N 4.837 124.516 119.600 0.130 0.000 3.442 212 M HA 0.192 4.671 4.480 -0.001 0.000 0.232 212 M C -0.865 175.469 176.300 0.058 0.000 1.508 212 M CA 0.199 55.557 55.300 0.097 0.000 1.647 212 M CB -0.691 31.970 32.600 0.102 0.000 1.126 212 M HN 0.242 nan 8.290 nan 0.000 0.557 213 L N 1.254 122.492 121.223 0.026 0.000 2.319 213 L HA 0.585 4.924 4.340 -0.001 0.000 0.267 213 L C 0.399 177.304 176.870 0.058 0.000 1.011 213 L CA -0.578 54.284 54.840 0.035 0.000 0.818 213 L CB 1.700 43.772 42.059 0.021 0.000 1.316 213 L HN 0.600 nan 8.230 nan 0.000 0.432 214 N N -0.640 118.090 118.700 0.050 0.000 2.491 214 N HA 0.251 4.990 4.740 -0.001 0.000 0.279 214 N C -0.022 175.526 175.510 0.064 0.000 1.236 214 N CA -0.613 52.471 53.050 0.056 0.000 0.982 214 N CB 1.299 39.810 38.487 0.039 0.000 1.194 214 N HN 0.496 nan 8.380 nan 0.000 0.582 215 E N 0.783 121.021 120.200 0.064 0.000 2.035 215 E HA -0.248 4.101 4.350 -0.001 0.000 0.204 215 E C 1.505 178.139 176.600 0.057 0.000 1.025 215 E CA 1.654 58.094 56.400 0.066 0.000 0.835 215 E CB -0.130 29.603 29.700 0.055 0.000 0.764 215 E HN 0.471 nan 8.360 nan 0.000 0.457 216 K N 0.872 121.297 120.400 0.042 0.000 2.000 216 K HA -0.213 4.106 4.320 -0.001 0.000 0.218 216 K C 2.179 178.796 176.600 0.030 0.000 1.053 216 K CA 1.849 58.155 56.287 0.032 0.000 0.946 216 K CB -0.626 31.888 32.500 0.022 0.000 0.723 216 K HN 0.254 nan 8.250 nan 0.000 0.446 217 E N 0.306 120.521 120.200 0.025 0.000 2.086 217 E HA -0.255 4.095 4.350 -0.001 0.000 0.205 217 E C 2.026 178.635 176.600 0.015 0.000 1.027 217 E CA 1.725 58.132 56.400 0.012 0.000 0.830 217 E CB -0.255 29.453 29.700 0.013 0.000 0.751 217 E HN 0.398 nan 8.360 nan 0.000 0.456 218 A N 1.174 124.030 122.820 0.060 0.000 1.873 218 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 218 A C 2.097 179.760 177.584 0.130 0.000 1.193 218 A CA 2.021 54.141 52.037 0.139 0.000 0.629 218 A CB -0.738 18.372 19.000 0.183 0.000 0.826 218 A HN 0.254 nan 8.150 nan 0.000 0.447 219 Q N -1.069 118.789 119.800 0.098 0.000 2.234 219 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 219 Q C 2.238 178.264 176.000 0.043 0.000 0.980 219 Q CA 1.666 57.519 55.803 0.083 0.000 0.869 219 Q CB -0.193 28.582 28.738 0.062 0.000 0.912 219 Q HN 0.888 nan 8.270 nan 0.000 0.436 220 Q N 0.523 120.330 119.800 0.011 0.000 2.230 220 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 220 Q C 1.828 177.790 176.000 -0.063 0.000 0.963 220 Q CA 1.476 57.268 55.803 -0.017 0.000 0.866 220 Q CB 0.332 29.057 28.738 -0.020 0.000 0.931 220 Q HN 0.400 nan 8.270 nan 0.000 0.452 221 V N -2.863 116.961 119.914 -0.150 0.000 3.635 221 V HA 0.142 4.261 4.120 -0.001 0.000 0.266 221 V C 0.696 176.528 176.094 -0.436 0.000 1.316 221 V CA 0.198 62.300 62.300 -0.329 0.000 1.060 221 V CB -0.137 31.373 31.823 -0.521 0.000 0.820 221 V HN 0.287 nan 8.190 nan 0.000 0.447 222 Y N 0.158 120.478 120.300 0.032 0.000 2.701 222 Y HA 0.491 5.040 4.550 -0.001 0.000 0.275 222 Y C 1.635 177.560 175.900 0.041 0.000 1.133 222 Y CA 0.259 58.382 58.100 0.038 0.000 1.241 222 Y CB -0.301 38.175 38.460 0.026 0.000 1.389 222 Y HN 0.167 nan 8.280 nan 0.000 0.486 223 S N 0.718 116.533 115.700 0.193 0.000 3.310 223 S HA 0.070 4.539 4.470 -0.001 0.000 0.381 223 S C -0.031 174.645 174.600 0.127 0.000 0.908 223 S CA 1.022 59.296 58.200 0.124 0.000 1.333 223 S CB -1.408 61.841 63.200 0.083 0.000 0.931 223 S HN 1.307 nan 8.310 nan 0.000 0.570 224 G N 3.685 112.562 108.800 0.129 0.000 2.308 224 G HA2 0.180 4.140 3.960 -0.001 0.000 0.182 224 G HA3 0.180 4.140 3.960 -0.001 0.000 0.182 224 G C 0.188 175.137 174.900 0.081 0.000 1.488 224 G CA 0.145 45.303 45.100 0.097 0.000 1.144 224 G HN 0.535 nan 8.290 nan 0.000 0.608 225 K N 1.551 121.990 120.400 0.065 0.000 2.059 225 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 225 K C 1.405 178.020 176.600 0.026 0.000 1.050 225 K CA 2.041 58.358 56.287 0.050 0.000 0.927 225 K CB -0.179 32.358 32.500 0.062 0.000 0.714 225 K HN 0.628 nan 8.250 nan 0.000 0.447 226 E N 0.745 120.967 120.200 0.037 0.000 2.208 226 E HA -0.028 4.321 4.350 -0.001 0.000 0.193 226 E C 2.083 178.702 176.600 0.032 0.000 0.988 226 E CA 0.853 57.276 56.400 0.038 0.000 0.828 226 E CB -0.134 29.592 29.700 0.043 0.000 0.763 226 E HN 0.513 nan 8.360 nan 0.000 0.478 227 A N 1.660 124.499 122.820 0.033 0.000 2.019 227 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 227 A C 2.107 179.657 177.584 -0.057 0.000 1.164 227 A CA 1.269 53.341 52.037 0.058 0.000 0.644 227 A CB -0.381 18.699 19.000 0.134 0.000 0.805 227 A HN 0.065 nan 8.150 nan 0.000 0.449 228 R N -0.244 120.071 120.500 -0.310 0.000 2.062 228 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 228 R C 2.312 178.459 176.300 -0.257 0.000 1.128 228 R CA 1.985 57.602 56.100 -0.806 0.000 0.960 228 R CB -0.476 29.229 30.300 -0.991 0.000 0.855 228 R HN 0.607 nan 8.270 nan 0.000 0.432 229 T N -1.824 112.723 114.554 -0.011 0.000 3.035 229 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 229 T C 1.621 176.391 174.700 0.116 0.000 1.109 229 T CA 1.043 63.225 62.100 0.136 0.000 1.119 229 T CB -0.014 68.931 68.868 0.130 0.000 0.900 229 T HN 0.366 nan 8.240 nan 0.000 0.503 230 E N 1.832 122.098 120.200 0.110 0.000 2.028 230 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 230 E C 2.287 179.076 176.600 0.317 0.000 0.988 230 E CA 1.496 58.023 56.400 0.212 0.000 0.799 230 E CB -0.068 29.759 29.700 0.211 0.000 0.755 230 E HN 0.897 nan 8.360 nan 0.000 0.447 231 E N 0.587 120.944 120.200 0.261 0.000 2.153 231 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 231 E C 2.246 179.001 176.600 0.258 0.000 0.988 231 E CA 1.304 57.897 56.400 0.322 0.000 0.811 231 E CB -0.503 29.386 29.700 0.314 0.000 0.746 231 E HN 0.289 nan 8.360 nan 0.000 0.466 232 M N 1.304 121.022 119.600 0.197 0.000 2.080 232 M HA -0.217 4.263 4.480 -0.001 0.000 0.260 232 M C 2.274 178.589 176.300 0.025 0.000 1.068 232 M CA 2.267 57.674 55.300 0.178 0.000 1.109 232 M CB -0.026 32.750 32.600 0.294 0.000 1.342 232 M HN 0.069 nan 8.290 nan 0.000 0.405 233 K N -0.173 120.248 120.400 0.034 0.000 2.057 233 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 233 K C 1.268 177.753 176.600 -0.193 0.000 1.049 233 K CA 2.177 58.390 56.287 -0.124 0.000 0.931 233 K CB -0.962 31.419 32.500 -0.199 0.000 0.714 233 K HN 0.598 nan 8.250 nan 0.000 0.440 234 W N 0.507 121.870 121.300 0.105 0.000 2.518 234 W HA 0.209 4.869 4.660 -0.001 0.000 0.273 234 W C 2.336 178.965 176.519 0.183 0.000 1.247 234 W CA 0.465 57.939 57.345 0.215 0.000 1.288 234 W CB -0.026 29.609 29.460 0.291 0.000 1.107 234 W HN 0.056 nan 8.180 nan 0.000 0.586 235 R N 0.591 121.199 120.500 0.180 0.000 2.070 235 R HA -0.199 4.140 4.340 -0.001 0.000 0.233 235 R C 2.398 178.531 176.300 -0.278 0.000 1.137 235 R CA 1.817 57.918 56.100 0.001 0.000 0.945 235 R CB -0.684 29.585 30.300 -0.052 0.000 0.845 235 R HN 0.056 nan 8.270 nan 0.000 0.430 236 Q N -0.650 118.716 119.800 -0.722 0.000 2.124 236 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 236 Q C 1.783 177.752 176.000 -0.051 0.000 0.977 236 Q CA 1.804 57.253 55.803 -0.589 0.000 0.850 236 Q CB -0.260 28.212 28.738 -0.444 0.000 0.901 236 Q HN 0.524 nan 8.270 nan 0.000 0.429 237 W N 0.933 122.153 121.300 -0.134 0.000 2.388 237 W HA -0.119 4.540 4.660 -0.002 0.000 0.294 237 W C 2.138 178.717 176.519 0.099 0.000 1.212 237 W CA 2.306 59.647 57.345 -0.007 0.000 1.271 237 W CB -0.469 28.944 29.460 -0.079 0.000 1.126 237 W HN 0.203 nan 8.180 nan 0.000 0.535 238 A N 1.054 123.938 122.820 0.108 0.000 1.883 238 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 238 A C 1.422 178.860 177.584 -0.244 0.000 1.186 238 A CA 2.427 54.383 52.037 -0.135 0.000 0.624 238 A CB -1.213 17.819 19.000 0.054 0.000 0.822 238 A HN 0.508 nan 8.150 nan 0.000 0.444 239 D N -2.077 118.281 120.400 -0.069 0.000 2.369 239 D HA 0.091 4.730 4.640 -0.001 0.000 0.211 239 D C 0.459 176.690 176.300 -0.115 0.000 1.077 239 D CA 0.376 54.346 54.000 -0.049 0.000 0.842 239 D CB 0.127 41.070 40.800 0.239 0.000 0.947 239 D HN 0.271 nan 8.370 nan 0.000 0.509 240 D N -1.120 119.228 120.400 -0.086 0.000 2.392 240 D HA 0.055 4.695 4.640 -0.001 0.000 0.206 240 D C 0.640 176.980 176.300 0.066 0.000 1.046 240 D CA 0.225 54.246 54.000 0.034 0.000 0.865 240 D CB 0.399 41.296 40.800 0.161 0.000 0.969 240 D HN 0.394 nan 8.370 nan 0.000 0.509 241 W N 0.088 121.128 121.300 -0.432 0.000 4.654 241 W HA 0.129 4.788 4.660 -0.001 0.000 0.196 241 W C 1.424 177.606 176.519 -0.561 0.000 0.957 241 W CA -0.169 56.923 57.345 -0.423 0.000 2.022 241 W CB -0.282 28.895 29.460 -0.471 0.000 0.791 241 W HN -0.268 nan 8.180 nan 0.000 0.953 242 L N 2.007 122.627 121.223 -1.006 0.000 1.990 242 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 242 L C 2.562 179.016 176.870 -0.693 0.000 1.072 242 L CA 2.522 56.800 54.840 -0.937 0.000 0.755 242 L CB -0.968 40.567 42.059 -0.874 0.000 0.889 242 L HN 0.050 nan 8.230 nan 0.000 0.432 243 V N -2.546 116.994 119.914 -0.623 0.000 2.490 243 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 243 V C 2.275 178.081 176.094 -0.480 0.000 1.061 243 V CA 1.630 63.617 62.300 -0.523 0.000 1.064 243 V CB -1.089 30.419 31.823 -0.524 0.000 0.670 243 V HN 0.492 nan 8.190 nan 0.000 0.461 244 H N 0.130 118.897 119.070 -0.505 0.000 2.567 244 H HA 0.207 4.762 4.556 -0.001 0.000 0.276 244 H C 1.908 176.899 175.328 -0.563 0.000 1.016 244 H CA 1.327 57.016 56.048 -0.597 0.000 1.186 244 H CB -0.085 29.151 29.762 -0.877 0.000 1.351 244 H HN 0.468 nan 8.280 nan 0.000 0.605 245 L N -0.570 120.355 121.223 -0.498 0.000 2.477 245 L HA 0.055 4.394 4.340 -0.001 0.000 0.220 245 L C 2.029 178.752 176.870 -0.244 0.000 1.106 245 L CA 0.118 54.707 54.840 -0.419 0.000 0.851 245 L CB 0.083 41.838 42.059 -0.507 0.000 0.994 245 L HN 0.134 nan 8.230 nan 0.000 0.462 246 I N -0.658 119.783 120.570 -0.215 0.000 2.110 246 I HA -0.259 3.911 4.170 -0.001 0.000 0.236 246 I C 2.610 178.692 176.117 -0.059 0.000 1.068 246 I CA 1.199 62.418 61.300 -0.136 0.000 1.333 246 I CB -0.359 37.556 38.000 -0.141 0.000 1.054 246 I HN 0.116 nan 8.210 nan 0.000 0.402 247 S N 1.426 117.139 115.700 0.022 0.000 2.359 247 S HA -0.127 4.343 4.470 -0.001 0.000 0.222 247 S C -0.375 174.344 174.600 0.198 0.000 1.038 247 S CA 2.068 60.399 58.200 0.218 0.000 1.051 247 S CB -1.609 61.724 63.200 0.220 0.000 0.944 247 S HN 0.382 nan 8.310 nan 0.000 0.433 248 P HA -0.104 nan 4.420 nan 0.000 0.221 248 P C 0.791 178.102 177.300 0.019 0.000 1.145 248 P CA 1.078 64.204 63.100 0.043 0.000 0.795 248 P CB -0.085 31.610 31.700 -0.009 0.000 0.775 249 N N -0.179 118.505 118.700 -0.027 0.000 2.305 249 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 249 N C 1.645 177.115 175.510 -0.066 0.000 1.019 249 N CA 1.243 54.256 53.050 -0.061 0.000 0.869 249 N CB -0.101 38.323 38.487 -0.105 0.000 1.000 249 N HN 0.089 nan 8.380 nan 0.000 0.431 250 V N -1.931 117.907 119.914 -0.128 0.000 3.623 250 V HA 0.139 4.258 4.120 -0.001 0.000 0.271 250 V C 0.191 176.042 176.094 -0.406 0.000 1.248 250 V CA 0.742 62.878 62.300 -0.273 0.000 1.156 250 V CB -0.855 30.736 31.823 -0.388 0.000 0.870 250 V HN 0.117 nan 8.190 nan 0.000 0.453 251 Y N 0.415 120.756 120.300 0.068 0.000 2.779 251 Y HA 0.365 4.914 4.550 -0.001 0.000 0.251 251 Y C 1.993 177.999 175.900 0.176 0.000 1.145 251 Y CA -0.418 57.763 58.100 0.136 0.000 1.201 251 Y CB 0.178 38.713 38.460 0.124 0.000 1.281 251 Y HN 0.287 nan 8.280 nan 0.000 0.563 252 R N -0.860 119.769 120.500 0.216 0.000 2.235 252 R HA 0.066 4.406 4.340 -0.001 0.000 0.213 252 R C 0.007 176.504 176.300 0.328 0.000 1.059 252 R CA 1.128 57.340 56.100 0.186 0.000 0.997 252 R CB 0.037 30.387 30.300 0.083 0.000 0.884 252 R HN 0.001 nan 8.270 nan 0.000 0.462 253 T N 0.961 115.704 114.554 0.314 0.000 2.912 253 T HA 0.282 4.631 4.350 -0.001 0.000 0.299 253 T C -2.261 172.475 174.700 0.059 0.000 1.052 253 T CA -2.343 59.887 62.100 0.217 0.000 0.996 253 T CB 2.081 71.008 68.868 0.098 0.000 1.070 253 T HN -0.122 nan 8.240 nan 0.000 0.465 254 P HA -0.116 nan 4.420 nan 0.000 0.217 254 P C 1.353 178.600 177.300 -0.088 0.000 1.148 254 P CA 1.413 64.310 63.100 -0.338 0.000 0.828 254 P CB 0.092 31.530 31.700 -0.437 0.000 0.783 255 T N 0.331 114.859 114.554 -0.044 0.000 2.701 255 T HA -0.107 4.242 4.350 -0.001 0.000 0.263 255 T C 1.785 176.494 174.700 0.015 0.000 1.040 255 T CA 1.387 63.483 62.100 -0.007 0.000 1.147 255 T CB -0.534 68.331 68.868 -0.005 0.000 0.865 255 T HN 0.333 nan 8.240 nan 0.000 0.426 256 E N 1.223 121.437 120.200 0.024 0.000 2.110 256 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 256 E C 2.539 179.163 176.600 0.039 0.000 0.988 256 E CA 0.905 57.310 56.400 0.010 0.000 0.804 256 E CB -0.244 29.458 29.700 0.003 0.000 0.745 256 E HN 0.451 nan 8.360 nan 0.000 0.458 257 A N 1.637 124.549 122.820 0.153 0.000 1.859 257 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 257 A C 2.253 180.000 177.584 0.271 0.000 1.198 257 A CA 1.408 53.664 52.037 0.365 0.000 0.629 257 A CB -0.903 18.326 19.000 0.381 0.000 0.830 257 A HN 0.148 nan 8.150 nan 0.000 0.446 258 L N -0.838 120.461 121.223 0.127 0.000 2.012 258 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 258 L C 3.133 180.039 176.870 0.061 0.000 1.073 258 L CA 1.228 56.102 54.840 0.057 0.000 0.748 258 L CB -0.590 41.476 42.059 0.012 0.000 0.891 258 L HN 0.473 nan 8.230 nan 0.000 0.431 259 A N -0.746 122.098 122.820 0.039 0.000 1.908 259 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 259 A C 2.493 180.098 177.584 0.035 0.000 1.181 259 A CA 2.305 54.349 52.037 0.012 0.000 0.627 259 A CB -0.622 18.363 19.000 -0.026 0.000 0.818 259 A HN 0.420 nan 8.150 nan 0.000 0.445 260 S N -1.433 114.283 115.700 0.027 0.000 2.357 260 S HA -0.045 4.424 4.470 -0.001 0.000 0.221 260 S C 1.608 176.271 174.600 0.104 0.000 1.031 260 S CA 1.202 59.414 58.200 0.020 0.000 0.982 260 S CB -0.480 62.522 63.200 -0.330 0.000 0.853 260 S HN 0.530 nan 8.310 nan 0.000 0.458 261 F N 1.990 122.001 119.950 0.103 0.000 2.451 261 F HA -0.042 4.484 4.527 -0.001 0.000 0.299 261 F C 1.950 177.697 175.800 -0.088 0.000 1.101 261 F CA 0.744 58.764 58.000 0.034 0.000 1.436 261 F CB -0.198 38.810 39.000 0.014 0.000 1.074 261 F HN 0.173 nan 8.300 nan 0.000 0.553 262 D N -1.173 119.283 120.400 0.093 0.000 2.103 262 D HA -0.277 4.362 4.640 -0.001 0.000 0.199 262 D C 2.083 178.400 176.300 0.029 0.000 0.978 262 D CA 1.145 55.153 54.000 0.013 0.000 0.829 262 D CB -0.397 40.410 40.800 0.011 0.000 0.981 262 D HN 0.338 nan 8.370 nan 0.000 0.464 263 Y N 0.501 120.751 120.300 -0.084 0.000 2.483 263 Y HA -0.031 4.518 4.550 -0.001 0.000 0.291 263 Y C 1.496 177.331 175.900 -0.109 0.000 1.143 263 Y CA 0.846 58.892 58.100 -0.090 0.000 1.289 263 Y CB -0.072 38.328 38.460 -0.101 0.000 0.983 263 Y HN 0.048 nan 8.280 nan 0.000 0.556 264 I N -1.275 119.122 120.570 -0.289 0.000 2.339 264 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 264 I C 2.332 178.308 176.117 -0.236 0.000 1.096 264 I CA 0.847 61.898 61.300 -0.415 0.000 1.408 264 I CB -1.356 36.240 38.000 -0.673 0.000 1.092 264 I HN 0.098 nan 8.210 nan 0.000 0.423 265 V N 1.125 120.864 119.914 -0.293 0.000 2.343 265 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 265 V C 2.740 178.802 176.094 -0.054 0.000 1.051 265 V CA 1.625 63.721 62.300 -0.339 0.000 1.036 265 V CB -0.678 30.895 31.823 -0.416 0.000 0.654 265 V HN 0.260 nan 8.190 nan 0.000 0.451 266 R N 0.220 120.691 120.500 -0.048 0.000 2.070 266 R HA -0.147 4.192 4.340 -0.001 0.000 0.232 266 R C 2.275 178.585 176.300 0.017 0.000 1.138 266 R CA 1.687 57.792 56.100 0.007 0.000 0.936 266 R CB -0.767 29.550 30.300 0.027 0.000 0.839 266 R HN 0.512 nan 8.270 nan 0.000 0.429 267 E N -0.472 119.705 120.200 -0.039 0.000 2.023 267 E HA -0.043 4.307 4.350 -0.001 0.000 0.196 267 E C 1.072 177.675 176.600 0.006 0.000 1.003 267 E CA 1.586 57.951 56.400 -0.058 0.000 0.809 267 E CB -0.718 28.835 29.700 -0.245 0.000 0.755 267 E HN 0.370 nan 8.360 nan 0.000 0.449 268 G N -0.232 108.596 108.800 0.046 0.000 2.486 268 G HA2 0.043 4.002 3.960 -0.001 0.000 0.272 268 G HA3 0.043 4.002 3.960 -0.001 0.000 0.272 268 G C -0.656 174.349 174.900 0.175 0.000 1.426 268 G CA -0.404 44.773 45.100 0.128 0.000 1.058 268 G HN 0.149 nan 8.290 nan 0.000 0.531 269 K N -0.103 120.358 120.400 0.102 0.000 2.354 269 K HA 0.467 4.786 4.320 -0.001 0.000 0.257 269 K C -1.610 174.949 176.600 -0.068 0.000 1.062 269 K CA -0.339 55.978 56.287 0.050 0.000 0.971 269 K CB 0.106 32.609 32.500 0.006 0.000 1.305 269 K HN 0.201 nan 8.250 nan 0.000 0.449 270 F N 1.109 121.082 119.950 0.038 0.000 2.556 270 F HA 0.373 4.899 4.527 -0.001 0.000 0.314 270 F C 0.901 176.725 175.800 0.040 0.000 1.106 270 F CA -0.681 57.344 58.000 0.042 0.000 0.911 270 F CB 1.916 40.942 39.000 0.044 0.000 1.190 270 F HN 0.536 nan 8.300 nan 0.000 0.448 271 G N 0.712 109.645 108.800 0.220 0.000 2.699 271 G HA2 0.339 4.298 3.960 -0.001 0.000 0.246 271 G HA3 0.339 4.298 3.960 -0.001 0.000 0.246 271 G C 0.892 175.879 174.900 0.145 0.000 1.219 271 G CA 0.035 45.221 45.100 0.143 0.000 0.866 271 G HN 0.944 nan 8.290 nan 0.000 0.572 272 A N 0.087 122.966 122.820 0.098 0.000 1.940 272 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 272 A C 2.469 180.099 177.584 0.077 0.000 1.176 272 A CA 2.179 54.263 52.037 0.079 0.000 0.631 272 A CB -0.631 18.405 19.000 0.059 0.000 0.814 272 A HN 0.954 nan 8.150 nan 0.000 0.446 273 V N 0.931 120.893 119.914 0.080 0.000 2.331 273 V HA -0.157 3.962 4.120 -0.001 0.000 0.242 273 V C 2.273 178.422 176.094 0.092 0.000 1.034 273 V CA 2.122 64.467 62.300 0.074 0.000 1.027 273 V CB -0.547 31.313 31.823 0.063 0.000 0.667 273 V HN 0.857 nan 8.190 nan 0.000 0.457 274 E N -0.181 120.098 120.200 0.131 0.000 2.515 274 E HA 0.001 4.351 4.350 -0.001 0.000 0.201 274 E C 1.759 178.483 176.600 0.207 0.000 1.071 274 E CA 1.064 57.576 56.400 0.186 0.000 0.880 274 E CB -0.320 29.523 29.700 0.239 0.000 0.828 274 E HN 0.600 nan 8.360 nan 0.000 0.540 275 G N 1.322 110.190 108.800 0.112 0.000 2.599 275 G HA2 0.057 4.016 3.960 -0.001 0.000 0.210 275 G HA3 0.057 4.016 3.960 -0.001 0.000 0.210 275 G C 1.704 176.557 174.900 -0.077 0.000 1.177 275 G CA 0.375 45.441 45.100 -0.057 0.000 0.835 275 G HN 0.352 nan 8.290 nan 0.000 0.575 276 A N 0.448 123.274 122.820 0.010 0.000 1.892 276 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 276 A C 2.590 180.229 177.584 0.092 0.000 1.188 276 A CA 2.190 54.263 52.037 0.058 0.000 0.631 276 A CB -0.819 18.233 19.000 0.086 0.000 0.822 276 A HN 0.278 nan 8.150 nan 0.000 0.447 277 V N -0.246 119.708 119.914 0.067 0.000 2.237 277 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 277 V C 3.068 179.159 176.094 -0.007 0.000 1.046 277 V CA 1.971 64.312 62.300 0.068 0.000 1.007 277 V CB -1.415 30.439 31.823 0.052 0.000 0.638 277 V HN 0.629 nan 8.190 nan 0.000 0.445 278 A N -0.285 122.503 122.820 -0.052 0.000 1.986 278 A HA -0.326 3.993 4.320 -0.001 0.000 0.220 278 A C 2.328 179.706 177.584 -0.343 0.000 1.171 278 A CA 2.410 54.360 52.037 -0.146 0.000 0.640 278 A CB -0.586 18.358 19.000 -0.093 0.000 0.811 278 A HN 0.577 nan 8.150 nan 0.000 0.451 279 K N -1.593 118.629 120.400 -0.296 0.000 2.002 279 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 279 K C 1.808 178.025 176.600 -0.637 0.000 1.048 279 K CA 1.974 58.012 56.287 -0.415 0.000 0.930 279 K CB -0.331 31.847 32.500 -0.537 0.000 0.714 279 K HN 0.536 nan 8.250 nan 0.000 0.438 280 Y N 0.166 120.363 120.300 -0.171 0.000 2.206 280 Y HA -0.067 4.482 4.550 -0.001 0.000 0.292 280 Y C 2.462 178.232 175.900 -0.217 0.000 1.123 280 Y CA 0.809 58.814 58.100 -0.157 0.000 1.142 280 Y CB -0.186 38.216 38.460 -0.096 0.000 1.006 280 Y HN 0.007 nan 8.280 nan 0.000 0.518 281 M N -0.316 119.219 119.600 -0.108 0.000 2.117 281 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 281 M C 2.440 178.531 176.300 -0.349 0.000 1.065 281 M CA 1.618 56.827 55.300 -0.152 0.000 1.114 281 M CB -1.735 30.802 32.600 -0.104 0.000 1.361 281 M HN 0.423 nan 8.290 nan 0.000 0.408 282 G N 0.098 108.478 108.800 -0.701 0.000 2.459 282 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.217 282 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.217 282 G C 1.668 175.855 174.900 -1.188 0.000 1.183 282 G CA 1.476 45.681 45.100 -1.492 0.000 0.776 282 G HN 0.541 nan 8.290 nan 0.000 0.552 283 A N 1.130 123.450 122.820 -0.835 0.000 1.908 283 A HA 0.201 4.521 4.320 -0.001 0.000 0.218 283 A C 2.837 180.374 177.584 -0.077 0.000 1.181 283 A CA 2.502 54.427 52.037 -0.187 0.000 0.627 283 A CB -0.885 18.081 19.000 -0.057 0.000 0.818 283 A HN 0.866 nan 8.150 nan 0.000 0.445 284 A N -0.053 122.702 122.820 -0.109 0.000 1.851 284 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 284 A C 2.576 180.155 177.584 -0.008 0.000 1.195 284 A CA 2.514 54.545 52.037 -0.010 0.000 0.622 284 A CB -1.311 17.675 19.000 -0.024 0.000 0.831 284 A HN 1.153 nan 8.150 nan 0.000 0.444 285 A N -0.944 121.812 122.820 -0.106 0.000 1.849 285 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 285 A C 2.156 179.671 177.584 -0.115 0.000 1.202 285 A CA 2.476 54.453 52.037 -0.100 0.000 0.629 285 A CB -0.605 18.318 19.000 -0.129 0.000 0.834 285 A HN 0.422 nan 8.150 nan 0.000 0.447 286 M N -1.865 117.614 119.600 -0.201 0.000 2.202 286 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 286 M C 2.025 178.169 176.300 -0.259 0.000 1.063 286 M CA 1.202 56.278 55.300 -0.373 0.000 1.097 286 M CB -1.580 30.492 32.600 -0.881 0.000 1.382 286 M HN 0.678 nan 8.290 nan 0.000 0.413 287 Y N 0.694 120.901 120.300 -0.155 0.000 2.145 287 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 287 Y C 2.052 177.941 175.900 -0.019 0.000 1.145 287 Y CA 1.653 59.746 58.100 -0.013 0.000 1.148 287 Y CB -0.123 38.354 38.460 0.028 0.000 0.981 287 Y HN 0.108 nan 8.280 nan 0.000 0.507 288 L N -0.276 120.882 121.223 -0.108 0.000 2.027 288 L HA -0.200 4.140 4.340 -0.001 0.000 0.206 288 L C 2.414 179.192 176.870 -0.154 0.000 1.074 288 L CA 1.332 56.077 54.840 -0.158 0.000 0.745 288 L CB -0.580 41.462 42.059 -0.029 0.000 0.898 288 L HN 0.273 nan 8.230 nan 0.000 0.433 289 I N -0.566 119.934 120.570 -0.117 0.000 2.286 289 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 289 I C 2.571 178.634 176.117 -0.091 0.000 1.115 289 I CA 1.075 62.319 61.300 -0.093 0.000 1.392 289 I CB -0.220 37.729 38.000 -0.085 0.000 1.065 289 I HN 0.180 nan 8.210 nan 0.000 0.418 290 S N 0.375 116.005 115.700 -0.116 0.000 2.419 290 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 290 S C 1.946 176.498 174.600 -0.080 0.000 1.016 290 S CA 0.939 59.104 58.200 -0.058 0.000 0.974 290 S CB -0.086 63.117 63.200 0.006 0.000 0.786 290 S HN 0.328 nan 8.310 nan 0.000 0.492 291 K N 1.139 121.445 120.400 -0.157 0.000 2.026 291 K HA -0.014 4.306 4.320 -0.001 0.000 0.208 291 K C 2.232 178.787 176.600 -0.074 0.000 1.048 291 K CA 1.100 57.301 56.287 -0.144 0.000 0.929 291 K CB -0.263 32.118 32.500 -0.198 0.000 0.713 291 K HN 0.121 nan 8.250 nan 0.000 0.439 292 R N 1.110 121.570 120.500 -0.067 0.000 2.081 292 R HA 0.002 4.341 4.340 -0.001 0.000 0.235 292 R C 2.414 178.700 176.300 -0.024 0.000 1.131 292 R CA 0.885 56.958 56.100 -0.045 0.000 0.960 292 R CB -0.889 29.384 30.300 -0.046 0.000 0.856 292 R HN 0.161 nan 8.270 nan 0.000 0.436 293 L N 0.546 121.771 121.223 0.004 0.000 2.042 293 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 293 L C 2.477 179.410 176.870 0.105 0.000 1.076 293 L CA 1.492 56.384 54.840 0.087 0.000 0.749 293 L CB -0.513 41.613 42.059 0.113 0.000 0.893 293 L HN 0.232 nan 8.230 nan 0.000 0.432 294 K N -0.206 120.219 120.400 0.042 0.000 2.032 294 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 294 K C 2.398 179.030 176.600 0.053 0.000 1.048 294 K CA 1.955 58.266 56.287 0.039 0.000 0.927 294 K CB -0.094 32.407 32.500 0.001 0.000 0.712 294 K HN 0.155 nan 8.250 nan 0.000 0.441 295 S N 0.460 116.171 115.700 0.018 0.000 2.336 295 S HA -0.181 4.289 4.470 -0.001 0.000 0.214 295 S C 2.068 176.667 174.600 -0.002 0.000 1.032 295 S CA 1.499 59.705 58.200 0.009 0.000 1.001 295 S CB -0.386 62.806 63.200 -0.014 0.000 0.953 295 S HN 0.441 nan 8.310 nan 0.000 0.430 296 R N -0.141 120.325 120.500 -0.056 0.000 2.174 296 R HA -0.152 4.187 4.340 -0.001 0.000 0.253 296 R C 1.489 177.661 176.300 -0.214 0.000 1.165 296 R CA 1.986 57.993 56.100 -0.156 0.000 0.984 296 R CB -0.403 29.750 30.300 -0.244 0.000 0.873 296 R HN 0.570 nan 8.270 nan 0.000 0.456 297 H N 0.037 119.110 119.070 0.005 0.000 2.517 297 H HA 0.191 4.746 4.556 -0.001 0.000 0.282 297 H C -0.007 175.425 175.328 0.173 0.000 1.023 297 H CA 0.259 56.344 56.048 0.062 0.000 1.169 297 H CB 0.285 30.052 29.762 0.009 0.000 1.454 297 H HN 0.187 nan 8.280 nan 0.000 0.556 298 R N -0.157 120.455 120.500 0.187 0.000 3.422 298 R HA -0.178 4.161 4.340 -0.001 0.000 0.267 298 R C -0.742 175.698 176.300 0.234 0.000 1.074 298 R CA 0.014 56.218 56.100 0.174 0.000 0.718 298 R CB -1.993 28.398 30.300 0.152 0.000 1.157 298 R HN 0.026 nan 8.270 nan 0.000 0.440 299 L N 1.151 122.497 121.223 0.206 0.000 2.399 299 L HA 0.183 4.522 4.340 -0.001 0.000 0.266 299 L C 1.252 178.195 176.870 0.122 0.000 1.114 299 L CA 0.194 55.149 54.840 0.191 0.000 0.804 299 L CB 0.967 43.089 42.059 0.104 0.000 1.146 299 L HN 0.110 nan 8.230 nan 0.000 0.451 300 Q N 0.629 120.499 119.800 0.115 0.000 2.524 300 Q HA -0.065 4.274 4.340 -0.001 0.000 0.246 300 Q C 0.406 176.435 176.000 0.048 0.000 1.063 300 Q CA 0.118 55.968 55.803 0.077 0.000 0.945 300 Q CB 0.423 29.205 28.738 0.073 0.000 1.292 300 Q HN 0.607 nan 8.270 nan 0.000 0.518 301 D N 0.735 121.159 120.400 0.039 0.000 2.117 301 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 301 D C 0.425 176.736 176.300 0.019 0.000 0.987 301 D CA 1.004 55.021 54.000 0.028 0.000 0.829 301 D CB 0.026 40.843 40.800 0.028 0.000 0.961 301 D HN 0.412 nan 8.370 nan 0.000 0.460 302 N N -0.164 118.547 118.700 0.018 0.000 2.968 302 N HA -0.003 4.736 4.740 -0.001 0.000 0.271 302 N C 0.656 176.143 175.510 -0.037 0.000 1.174 302 N CA -0.083 52.967 53.050 0.000 0.000 1.096 302 N CB 0.351 38.847 38.487 0.015 0.000 1.403 302 N HN -0.071 nan 8.380 nan 0.000 0.522 303 V N 2.002 121.891 119.914 -0.041 0.000 2.495 303 V HA -0.326 3.793 4.120 -0.001 0.000 0.260 303 V C 2.383 178.376 176.094 -0.168 0.000 1.097 303 V CA 1.628 63.884 62.300 -0.074 0.000 1.105 303 V CB -0.531 31.257 31.823 -0.059 0.000 0.678 303 V HN 0.538 nan 8.190 nan 0.000 0.469 304 R N -0.054 120.303 120.500 -0.239 0.000 2.092 304 R HA -0.088 4.252 4.340 -0.001 0.000 0.231 304 R C 2.224 178.048 176.300 -0.795 0.000 1.119 304 R CA 1.145 56.918 56.100 -0.545 0.000 0.970 304 R CB -0.474 29.526 30.300 -0.502 0.000 0.864 304 R HN 0.507 nan 8.270 nan 0.000 0.440 305 E N 0.523 120.499 120.200 -0.374 0.000 2.153 305 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 305 E C 1.326 177.906 176.600 -0.033 0.000 0.988 305 E CA 1.053 57.364 56.400 -0.149 0.000 0.811 305 E CB -0.154 29.558 29.700 0.020 0.000 0.746 305 E HN 0.395 nan 8.360 nan 0.000 0.466 306 D N 0.721 121.106 120.400 -0.024 0.000 2.117 306 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 306 D C 2.147 178.495 176.300 0.080 0.000 0.982 306 D CA 0.367 54.434 54.000 0.112 0.000 0.828 306 D CB -0.113 40.751 40.800 0.106 0.000 0.967 306 D HN 0.153 nan 8.370 nan 0.000 0.464 307 L N 0.141 121.306 121.223 -0.096 0.000 2.017 307 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 307 L C 2.451 179.396 176.870 0.124 0.000 1.073 307 L CA 1.285 56.086 54.840 -0.065 0.000 0.745 307 L CB -0.373 41.574 42.059 -0.186 0.000 0.894 307 L HN 0.146 nan 8.230 nan 0.000 0.432 308 Y N 0.069 120.415 120.300 0.077 0.000 2.165 308 Y HA -0.303 4.246 4.550 -0.001 0.000 0.286 308 Y C 2.608 178.589 175.900 0.135 0.000 1.155 308 Y CA 1.014 59.164 58.100 0.084 0.000 1.164 308 Y CB -0.170 38.332 38.460 0.070 0.000 0.978 308 Y HN 0.309 nan 8.280 nan 0.000 0.513 309 E N 0.448 120.837 120.200 0.315 0.000 2.051 309 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 309 E C 2.447 179.264 176.600 0.362 0.000 0.991 309 E CA 0.887 57.462 56.400 0.291 0.000 0.799 309 E CB -0.246 29.617 29.700 0.272 0.000 0.748 309 E HN 0.451 nan 8.360 nan 0.000 0.449 310 A N 1.435 124.528 122.820 0.456 0.000 1.908 310 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 310 A C 2.375 180.307 177.584 0.579 0.000 1.181 310 A CA 1.903 54.342 52.037 0.670 0.000 0.627 310 A CB -0.728 18.617 19.000 0.574 0.000 0.818 310 A HN 0.313 nan 8.150 nan 0.000 0.445 311 A N -0.078 122.984 122.820 0.405 0.000 1.873 311 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 311 A C 1.795 179.539 177.584 0.267 0.000 1.186 311 A CA 1.815 54.059 52.037 0.345 0.000 0.616 311 A CB -0.576 18.584 19.000 0.268 0.000 0.823 311 A HN 0.472 nan 8.150 nan 0.000 0.442 312 D N -0.417 120.113 120.400 0.216 0.000 2.117 312 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 312 D C 1.863 178.211 176.300 0.081 0.000 0.987 312 D CA 1.528 55.607 54.000 0.131 0.000 0.829 312 D CB -0.281 40.593 40.800 0.124 0.000 0.961 312 D HN 0.568 nan 8.370 nan 0.000 0.460 313 K N 0.166 120.653 120.400 0.146 0.000 2.044 313 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 313 K C 2.197 178.740 176.600 -0.094 0.000 1.049 313 K CA 1.243 57.587 56.287 0.094 0.000 0.927 313 K CB -0.188 32.445 32.500 0.221 0.000 0.713 313 K HN 0.279 nan 8.250 nan 0.000 0.443 314 W N 1.557 122.679 121.300 -0.297 0.000 2.354 314 W HA -0.234 4.425 4.660 -0.001 0.000 0.315 314 W C 1.749 177.928 176.519 -0.566 0.000 1.206 314 W CA 2.049 59.018 57.345 -0.628 0.000 1.290 314 W CB -0.331 28.878 29.460 -0.419 0.000 1.152 314 W HN 0.074 nan 8.180 nan 0.000 0.489 315 V N 0.604 120.221 119.914 -0.494 0.000 2.343 315 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 315 V C 2.410 178.222 176.094 -0.470 0.000 1.051 315 V CA 2.410 64.398 62.300 -0.520 0.000 1.036 315 V CB -1.913 29.825 31.823 -0.142 0.000 0.654 315 V HN 0.177 nan 8.190 nan 0.000 0.451 316 A N 0.883 123.513 122.820 -0.316 0.000 1.902 316 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 316 A C 2.545 179.917 177.584 -0.353 0.000 1.181 316 A CA 2.681 54.572 52.037 -0.243 0.000 0.623 316 A CB -1.200 17.726 19.000 -0.124 0.000 0.818 316 A HN 1.001 nan 8.150 nan 0.000 0.443 317 A N -0.511 121.991 122.820 -0.529 0.000 1.883 317 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 317 A C 2.237 179.386 177.584 -0.726 0.000 1.186 317 A CA 1.947 53.598 52.037 -0.643 0.000 0.624 317 A CB -1.089 17.187 19.000 -1.207 0.000 0.822 317 A HN 0.447 nan 8.150 nan 0.000 0.444 318 V N -0.735 118.563 119.914 -1.027 0.000 2.332 318 V HA 0.122 4.241 4.120 -0.001 0.000 0.248 318 V C 1.699 177.522 176.094 -0.452 0.000 1.055 318 V CA 1.296 63.094 62.300 -0.836 0.000 1.038 318 V CB -2.006 29.219 31.823 -0.998 0.000 0.651 318 V HN 1.399 nan 8.190 nan 0.000 0.450 319 G N 0.556 109.123 108.800 -0.388 0.000 2.796 319 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.571 319 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.571 319 G C -0.106 174.681 174.900 -0.190 0.000 1.370 319 G CA 0.105 45.062 45.100 -0.238 0.000 0.856 319 G HN 0.546 nan 8.290 nan 0.000 0.538 320 K N -0.693 119.626 120.400 -0.136 0.000 2.372 320 K HA 0.385 4.705 4.320 -0.001 0.000 0.200 320 K C 0.803 177.348 176.600 -0.092 0.000 1.022 320 K CA 0.888 57.108 56.287 -0.111 0.000 1.125 320 K CB 0.636 33.080 32.500 -0.093 0.000 0.855 320 K HN 0.299 nan 8.250 nan 0.000 0.524 321 D N 1.571 121.916 120.400 -0.091 0.000 2.349 321 D HA 0.062 4.701 4.640 -0.001 0.000 0.214 321 D C -0.225 176.038 176.300 -0.062 0.000 1.063 321 D CA 0.200 54.160 54.000 -0.067 0.000 0.847 321 D CB 0.370 41.137 40.800 -0.055 0.000 0.933 321 D HN 0.383 nan 8.370 nan 0.000 0.513 322 R N -1.271 119.179 120.500 -0.083 0.000 2.643 322 R HA 0.402 4.741 4.340 -0.001 0.000 0.269 322 R C -2.660 173.566 176.300 -0.123 0.000 1.037 322 R CA -1.261 54.797 56.100 -0.069 0.000 0.894 322 R CB 0.844 31.124 30.300 -0.033 0.000 1.238 322 R HN -0.370 nan 8.270 nan 0.000 0.459 323 P HA -0.058 nan 4.420 nan 0.000 0.214 323 P C -0.562 176.389 177.300 -0.581 0.000 1.163 323 P CA 1.347 64.154 63.100 -0.490 0.000 0.883 323 P CB 0.111 31.431 31.700 -0.634 0.000 0.788 324 F N -4.096 115.922 119.950 0.112 0.000 2.654 324 F HA 0.459 4.985 4.527 -0.001 0.000 0.334 324 F C 1.684 177.516 175.800 0.053 0.000 1.078 324 F CA -1.115 57.013 58.000 0.214 0.000 0.986 324 F CB -0.038 39.100 39.000 0.230 0.000 1.362 324 F HN -0.342 nan 8.300 nan 0.000 0.498 325 M N 0.834 120.579 119.600 0.243 0.000 2.159 325 M HA 0.008 4.487 4.480 -0.001 0.000 0.263 325 M C 1.859 178.254 176.300 0.159 0.000 1.063 325 M CA 2.238 57.563 55.300 0.042 0.000 1.110 325 M CB -0.468 32.145 32.600 0.021 0.000 1.374 325 M HN 0.869 nan 8.290 nan 0.000 0.411 326 G N -0.510 108.435 108.800 0.242 0.000 2.708 326 G HA2 0.272 4.231 3.960 -0.001 0.000 0.210 326 G HA3 0.272 4.231 3.960 -0.001 0.000 0.210 326 G C 0.940 175.948 174.900 0.182 0.000 1.141 326 G CA 0.614 45.824 45.100 0.184 0.000 0.788 326 G HN 0.821 nan 8.290 nan 0.000 0.531 327 G N -0.057 108.872 108.800 0.215 0.000 2.652 327 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.278 327 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.278 327 G C 1.106 176.157 174.900 0.251 0.000 1.263 327 G CA 0.849 46.054 45.100 0.174 0.000 0.966 327 G HN 0.448 nan 8.290 nan 0.000 0.544 328 Q N 0.996 120.909 119.800 0.188 0.000 2.020 328 Q HA 0.125 4.464 4.340 -0.001 0.000 0.202 328 Q C 1.210 177.402 176.000 0.321 0.000 0.982 328 Q CA 2.522 58.443 55.803 0.198 0.000 0.838 328 Q CB -0.189 28.619 28.738 0.116 0.000 0.899 328 Q HN 0.769 nan 8.270 nan 0.000 0.423 329 K N -0.873 119.634 120.400 0.179 0.000 2.306 329 K HA 0.562 4.881 4.320 -0.001 0.000 0.236 329 K C -2.603 173.777 176.600 -0.366 0.000 1.013 329 K CA -2.418 53.832 56.287 -0.061 0.000 0.857 329 K CB 0.014 32.530 32.500 0.025 0.000 1.214 329 K HN -0.231 nan 8.250 nan 0.000 0.449 330 P HA 0.145 nan 4.420 nan 0.000 0.275 330 P C -0.984 176.065 177.300 -0.419 0.000 1.228 330 P CA -0.507 62.086 63.100 -0.844 0.000 0.786 330 P CB 0.567 31.507 31.700 -1.266 0.000 0.927 331 N N 1.348 119.993 118.700 -0.092 0.000 2.725 331 N HA 0.232 4.971 4.740 -0.001 0.000 0.312 331 N C 0.312 175.895 175.510 0.122 0.000 1.295 331 N CA -0.724 52.358 53.050 0.054 0.000 0.914 331 N CB 0.156 38.751 38.487 0.181 0.000 1.177 331 N HN -0.059 nan 8.380 nan 0.000 0.601 332 L N -0.044 121.311 121.223 0.221 0.000 2.187 332 L HA -0.081 4.258 4.340 -0.001 0.000 0.213 332 L C 2.550 179.567 176.870 0.245 0.000 1.100 332 L CA 1.538 56.526 54.840 0.247 0.000 0.765 332 L CB -1.639 40.566 42.059 0.244 0.000 0.904 332 L HN 0.835 nan 8.230 nan 0.000 0.437 333 A N -0.954 122.038 122.820 0.287 0.000 1.897 333 A HA -0.165 4.154 4.320 -0.001 0.000 0.215 333 A C 2.039 179.793 177.584 0.285 0.000 1.181 333 A CA 1.519 53.752 52.037 0.326 0.000 0.620 333 A CB -0.443 18.832 19.000 0.459 0.000 0.821 333 A HN 0.408 nan 8.150 nan 0.000 0.443 334 D N -0.082 120.562 120.400 0.406 0.000 2.117 334 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 334 D C 1.724 178.256 176.300 0.386 0.000 0.987 334 D CA 1.097 55.455 54.000 0.597 0.000 0.829 334 D CB -0.192 40.929 40.800 0.536 0.000 0.961 334 D HN 0.233 nan 8.370 nan 0.000 0.460 335 L N 1.149 122.481 121.223 0.181 0.000 2.141 335 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 335 L C 2.457 179.470 176.870 0.238 0.000 1.094 335 L CA 0.893 55.834 54.840 0.168 0.000 0.763 335 L CB -1.237 40.907 42.059 0.142 0.000 0.908 335 L HN -0.080 nan 8.230 nan 0.000 0.437 336 A N -0.863 122.076 122.820 0.198 0.000 1.841 336 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 336 A C 2.386 180.027 177.584 0.094 0.000 1.195 336 A CA 1.904 54.030 52.037 0.149 0.000 0.611 336 A CB -0.946 18.147 19.000 0.155 0.000 0.835 336 A HN 0.165 nan 8.150 nan 0.000 0.443 337 V N -1.131 118.791 119.914 0.013 0.000 2.287 337 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 337 V C 2.380 178.580 176.094 0.177 0.000 1.053 337 V CA 2.244 64.494 62.300 -0.084 0.000 1.027 337 V CB -1.162 30.227 31.823 -0.724 0.000 0.646 337 V HN 0.697 nan 8.190 nan 0.000 0.447 338 Y N 1.857 122.330 120.300 0.287 0.000 2.070 338 Y HA -0.212 4.337 4.550 -0.001 0.000 0.280 338 Y C 2.415 178.390 175.900 0.125 0.000 1.148 338 Y CA 2.105 60.331 58.100 0.211 0.000 1.125 338 Y CB -0.942 37.473 38.460 -0.075 0.000 0.975 338 Y HN 0.202 nan 8.280 nan 0.000 0.492 339 G N -0.344 108.519 108.800 0.104 0.000 2.469 339 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 339 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 339 G C 1.649 176.498 174.900 -0.085 0.000 1.136 339 G CA 1.554 46.649 45.100 -0.007 0.000 0.759 339 G HN 0.412 nan 8.290 nan 0.000 0.562 340 V N 0.685 120.565 119.914 -0.057 0.000 2.358 340 V HA -0.060 4.059 4.120 -0.001 0.000 0.246 340 V C 2.889 178.929 176.094 -0.090 0.000 1.047 340 V CA 1.382 63.610 62.300 -0.119 0.000 1.035 340 V CB -0.321 31.411 31.823 -0.152 0.000 0.658 340 V HN 0.349 nan 8.190 nan 0.000 0.452 341 L N -0.290 120.935 121.223 0.005 0.000 2.093 341 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 341 L C 2.702 179.629 176.870 0.095 0.000 1.085 341 L CA 1.573 56.482 54.840 0.116 0.000 0.755 341 L CB -0.659 41.598 42.059 0.330 0.000 0.904 341 L HN 0.291 nan 8.230 nan 0.000 0.435 342 R N 0.456 120.928 120.500 -0.048 0.000 2.103 342 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 342 R C 2.170 178.373 176.300 -0.161 0.000 1.142 342 R CA 1.692 57.694 56.100 -0.162 0.000 0.960 342 R CB -0.435 29.649 30.300 -0.361 0.000 0.858 342 R HN 0.124 nan 8.270 nan 0.000 0.439 343 V N 1.230 121.086 119.914 -0.097 0.000 2.511 343 V HA -0.312 3.807 4.120 -0.001 0.000 0.257 343 V C 2.100 178.193 176.094 -0.001 0.000 1.088 343 V CA 2.156 64.434 62.300 -0.035 0.000 1.098 343 V CB -0.331 31.452 31.823 -0.067 0.000 0.674 343 V HN 0.472 nan 8.190 nan 0.000 0.470 344 M N -1.478 118.072 119.600 -0.084 0.000 2.502 344 M HA 0.105 4.584 4.480 -0.001 0.000 0.243 344 M C 0.646 176.737 176.300 -0.348 0.000 1.130 344 M CA 0.245 55.479 55.300 -0.109 0.000 1.055 344 M CB 0.002 32.620 32.600 0.031 0.000 1.457 344 M HN 0.252 nan 8.290 nan 0.000 0.488 345 E N 1.177 120.977 120.200 -0.667 0.000 2.558 345 E HA 0.029 4.378 4.350 -0.001 0.000 0.255 345 E C 1.018 177.244 176.600 -0.624 0.000 0.968 345 E CA 0.875 56.682 56.400 -0.989 0.000 0.939 345 E CB 0.211 29.433 29.700 -0.796 0.000 0.921 345 E HN 0.554 nan 8.360 nan 0.000 0.477 346 G N 2.524 111.045 108.800 -0.466 0.000 2.213 346 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 346 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 346 G C -0.194 174.511 174.900 -0.326 0.000 0.992 346 G CA -0.337 44.534 45.100 -0.382 0.000 0.632 346 G HN 0.330 nan 8.290 nan 0.000 0.511 347 L N 1.166 122.216 121.223 -0.288 0.000 2.358 347 L HA 0.608 4.947 4.340 -0.001 0.000 0.268 347 L C 1.362 178.193 176.870 -0.066 0.000 1.032 347 L CA -0.454 54.272 54.840 -0.190 0.000 0.805 347 L CB 0.993 42.930 42.059 -0.204 0.000 1.253 347 L HN -0.007 nan 8.230 nan 0.000 0.452 348 D N 1.280 121.644 120.400 -0.061 0.000 2.106 348 D HA -0.185 4.454 4.640 -0.001 0.000 0.191 348 D C 1.903 178.190 176.300 -0.021 0.000 0.997 348 D CA 1.853 55.833 54.000 -0.033 0.000 0.834 348 D CB 0.093 40.873 40.800 -0.033 0.000 0.956 348 D HN 0.668 nan 8.370 nan 0.000 0.448 349 A N 0.322 123.124 122.820 -0.030 0.000 1.927 349 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 349 A C 2.181 179.767 177.584 0.004 0.000 1.185 349 A CA 1.520 53.541 52.037 -0.028 0.000 0.639 349 A CB -1.127 17.844 19.000 -0.049 0.000 0.820 349 A HN 0.286 nan 8.150 nan 0.000 0.451 350 F N 0.987 120.865 119.950 -0.120 0.000 2.134 350 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 350 F C 1.904 177.632 175.800 -0.119 0.000 1.097 350 F CA 2.080 60.000 58.000 -0.133 0.000 1.264 350 F CB -0.146 38.751 39.000 -0.171 0.000 1.001 350 F HN 0.245 nan 8.300 nan 0.000 0.479 351 D N 0.264 120.665 120.400 0.002 0.000 2.097 351 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 351 D C 1.856 178.057 176.300 -0.165 0.000 0.989 351 D CA 1.533 55.486 54.000 -0.078 0.000 0.827 351 D CB -0.574 40.221 40.800 -0.008 0.000 0.966 351 D HN 0.292 nan 8.370 nan 0.000 0.456 352 D N 0.932 121.244 120.400 -0.148 0.000 2.103 352 D HA -0.141 4.499 4.640 -0.001 0.000 0.190 352 D C 2.180 178.332 176.300 -0.247 0.000 0.997 352 D CA 0.222 54.072 54.000 -0.251 0.000 0.833 352 D CB -0.555 40.179 40.800 -0.111 0.000 0.961 352 D HN 0.081 nan 8.370 nan 0.000 0.447 353 L N -0.012 121.157 121.223 -0.090 0.000 2.034 353 L HA -0.259 4.080 4.340 -0.001 0.000 0.217 353 L C 2.141 178.869 176.870 -0.238 0.000 1.077 353 L CA 1.708 56.505 54.840 -0.072 0.000 0.769 353 L CB -0.448 41.517 42.059 -0.155 0.000 0.890 353 L HN 0.103 nan 8.230 nan 0.000 0.435 354 M N -0.512 118.855 119.600 -0.388 0.000 2.175 354 M HA -0.198 4.281 4.480 -0.001 0.000 0.264 354 M C 2.085 178.288 176.300 -0.161 0.000 1.063 354 M CA 1.681 56.784 55.300 -0.329 0.000 1.119 354 M CB -0.383 31.958 32.600 -0.432 0.000 1.377 354 M HN 0.240 nan 8.290 nan 0.000 0.415 355 Q N -0.815 118.905 119.800 -0.132 0.000 2.378 355 Q HA -0.032 4.308 4.340 -0.001 0.000 0.205 355 Q C 0.527 176.600 176.000 0.122 0.000 0.954 355 Q CA 1.523 57.334 55.803 0.014 0.000 0.901 355 Q CB -0.097 28.690 28.738 0.082 0.000 0.981 355 Q HN 0.676 nan 8.270 nan 0.000 0.483 356 H N -1.975 116.875 119.070 -0.367 0.000 2.567 356 H HA 0.250 4.805 4.556 -0.001 0.000 0.267 356 H C 0.137 175.127 175.328 -0.563 0.000 1.148 356 H CA 0.626 56.349 56.048 -0.540 0.000 1.031 356 H CB 0.866 30.061 29.762 -0.945 0.000 1.691 356 H HN 0.326 nan 8.280 nan 0.000 0.588 357 T N -4.155 110.229 114.554 -0.284 0.000 3.186 357 T HA 0.030 4.380 4.350 -0.001 0.000 0.292 357 T C 0.364 174.978 174.700 -0.144 0.000 0.915 357 T CA -0.188 61.765 62.100 -0.245 0.000 0.902 357 T CB -0.181 68.651 68.868 -0.059 0.000 1.192 357 T HN 0.545 nan 8.240 nan 0.000 0.563 358 H N -0.179 118.895 119.070 0.007 0.000 3.211 358 H HA -0.132 4.424 4.556 -0.001 0.000 0.240 358 H C 0.905 176.282 175.328 0.082 0.000 1.148 358 H CA 0.798 56.862 56.048 0.028 0.000 1.160 358 H CB -1.557 28.211 29.762 0.010 0.000 1.232 358 H HN 0.485 nan 8.280 nan 0.000 0.321 359 I N 0.503 121.201 120.570 0.213 0.000 3.603 359 I HA -0.109 4.060 4.170 -0.001 0.000 0.297 359 I C 2.317 178.668 176.117 0.390 0.000 1.269 359 I CA 0.811 62.302 61.300 0.317 0.000 1.361 359 I CB -0.108 38.090 38.000 0.330 0.000 1.063 359 I HN 0.337 nan 8.210 nan 0.000 0.448 360 Q N 1.841 121.777 119.800 0.227 0.000 2.061 360 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 360 Q C -0.720 175.437 176.000 0.262 0.000 0.984 360 Q CA 2.085 58.013 55.803 0.209 0.000 0.846 360 Q CB -0.763 28.026 28.738 0.085 0.000 0.902 360 Q HN 0.342 nan 8.270 nan 0.000 0.421 361 P HA -0.205 nan 4.420 nan 0.000 0.215 361 P C 0.824 178.227 177.300 0.171 0.000 1.153 361 P CA 1.448 64.637 63.100 0.149 0.000 0.853 361 P CB -0.604 31.154 31.700 0.096 0.000 0.788 362 W N 0.037 121.404 121.300 0.112 0.000 2.381 362 W HA -0.202 4.458 4.660 -0.001 0.000 0.301 362 W C 2.543 179.214 176.519 0.254 0.000 1.205 362 W CA 1.092 58.510 57.345 0.121 0.000 1.285 362 W CB -1.303 28.260 29.460 0.172 0.000 1.133 362 W HN -0.137 nan 8.180 nan 0.000 0.521 363 Y N 0.853 121.206 120.300 0.089 0.000 2.097 363 Y HA -0.299 4.251 4.550 -0.001 0.000 0.282 363 Y C 2.376 178.204 175.900 -0.120 0.000 1.152 363 Y CA 2.777 60.808 58.100 -0.114 0.000 1.136 363 Y CB -0.703 37.919 38.460 0.271 0.000 0.975 363 Y HN -0.081 nan 8.280 nan 0.000 0.498 364 L N -0.507 120.828 121.223 0.187 0.000 2.191 364 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 364 L C 2.561 179.403 176.870 -0.047 0.000 1.103 364 L CA 1.256 56.161 54.840 0.109 0.000 0.769 364 L CB -0.467 41.677 42.059 0.141 0.000 0.908 364 L HN 0.167 nan 8.230 nan 0.000 0.438 365 R N -0.481 119.953 120.500 -0.109 0.000 2.075 365 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 365 R C 2.245 178.555 176.300 0.016 0.000 1.126 365 R CA 1.097 57.152 56.100 -0.076 0.000 0.963 365 R CB -0.142 30.012 30.300 -0.244 0.000 0.858 365 R HN 0.101 nan 8.270 nan 0.000 0.435 366 V N 0.519 120.276 119.914 -0.263 0.000 2.379 366 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 366 V C 2.169 177.874 176.094 -0.648 0.000 1.044 366 V CA 1.990 63.964 62.300 -0.544 0.000 1.036 366 V CB -0.366 30.819 31.823 -1.063 0.000 0.664 366 V HN 0.435 nan 8.190 nan 0.000 0.453 367 E N 0.993 120.825 120.200 -0.613 0.000 2.077 367 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 367 E C 2.373 178.878 176.600 -0.160 0.000 0.989 367 E CA 1.786 57.969 56.400 -0.360 0.000 0.800 367 E CB -0.151 29.499 29.700 -0.082 0.000 0.746 367 E HN 0.685 nan 8.360 nan 0.000 0.452 368 R N 0.034 120.477 120.500 -0.095 0.000 2.153 368 R HA 0.096 4.435 4.340 -0.001 0.000 0.218 368 R C 2.127 178.411 176.300 -0.026 0.000 1.072 368 R CA 0.995 57.075 56.100 -0.034 0.000 0.990 368 R CB -0.250 30.049 30.300 -0.002 0.000 0.889 368 R HN 0.128 nan 8.270 nan 0.000 0.452 369 A N 1.556 124.356 122.820 -0.034 0.000 1.969 369 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 369 A C 2.100 179.710 177.584 0.042 0.000 1.169 369 A CA 1.051 53.098 52.037 0.018 0.000 0.635 369 A CB -0.324 18.638 19.000 -0.062 0.000 0.810 369 A HN 0.351 nan 8.150 nan 0.000 0.445 370 I N -0.068 120.487 120.570 -0.025 0.000 2.296 370 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 370 I C 2.737 178.831 176.117 -0.038 0.000 1.087 370 I CA 1.642 62.947 61.300 0.009 0.000 1.393 370 I CB -0.792 37.176 38.000 -0.053 0.000 1.093 370 I HN 0.455 nan 8.210 nan 0.000 0.421 371 T N -1.324 113.208 114.554 -0.037 0.000 2.869 371 T HA -0.211 4.138 4.350 -0.001 0.000 0.270 371 T C 1.162 175.836 174.700 -0.044 0.000 1.082 371 T CA 1.046 63.129 62.100 -0.028 0.000 1.123 371 T CB -0.614 68.247 68.868 -0.012 0.000 0.856 371 T HN 0.369 nan 8.240 nan 0.000 0.499 372 E N 1.824 121.992 120.200 -0.053 0.000 2.330 372 E HA 0.516 4.866 4.350 -0.001 0.000 0.210 372 E C 1.077 177.608 176.600 -0.114 0.000 1.256 372 E CA -0.183 56.177 56.400 -0.066 0.000 1.346 372 E CB -0.676 28.994 29.700 -0.050 0.000 1.308 372 E HN 0.687 nan 8.360 nan 0.000 0.441 373 A N 0.000 122.748 122.820 -0.120 0.000 2.254 373 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 373 A CA 0.000 51.941 52.037 -0.159 0.000 0.836 373 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486