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 3ho7_1_A DATA FIRST_RESID 90 DATA SEQUENCE TGRLNIAVLP TIAPYLLPRV FPIWKKELAG LEIHVSEMQT SRCLASLLSG DATA SEQUENCE EIDMAIIASK AETEGLEDDL LYYEEFLGYV SRCEPLFEQD VIRTTEVNPH DATA SEQUENCE RLWLLDEGHc FRDQLVRFcQ MKGLHERQTA YSGGSMEAFM RLVESGQGIT DATA SEQUENCE FIPQLTVEQL SPSQKELVRP FGMPRPVREV RLAVRQDYSR RKLREQLIGL DATA SEQUENCE LRSAVPSDMH KLQTGQHLAH 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.684 174.700 -0.027 0.000 1.109 90 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 90 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 91 G N -0.000 108.784 108.800 -0.025 0.000 2.334 91 G HA2 0.421 4.385 3.960 0.008 0.000 0.315 91 G HA3 0.421 4.385 3.960 0.008 0.000 0.315 91 G C -1.561 173.326 174.900 -0.021 0.000 1.284 91 G CA -0.306 44.780 45.100 -0.024 0.000 0.985 91 G HN 0.902 nan 8.290 nan 0.000 0.504 92 R N -0.988 119.502 120.500 -0.016 0.000 2.750 92 R HA 0.792 5.137 4.340 0.008 0.000 0.281 92 R C -1.804 174.490 176.300 -0.011 0.000 0.972 92 R CA -0.902 55.197 56.100 -0.002 0.000 0.912 92 R CB 1.759 32.064 30.300 0.007 0.000 1.187 92 R HN 0.972 nan 8.270 nan 0.000 0.464 93 L N 3.290 124.504 121.223 -0.016 0.000 2.406 93 L HA 0.501 4.846 4.340 0.008 0.000 0.272 93 L C -1.747 175.112 176.870 -0.018 0.000 0.980 93 L CA -0.460 54.355 54.840 -0.041 0.000 0.831 93 L CB 2.021 44.003 42.059 -0.129 0.000 1.253 93 L HN 0.627 nan 8.230 nan 0.000 0.406 94 N N 6.696 125.388 118.700 -0.014 0.000 2.501 94 N HA 0.442 5.187 4.740 0.008 0.000 0.245 94 N C -1.077 174.425 175.510 -0.014 0.000 0.974 94 N CA -0.122 52.931 53.050 0.004 0.000 0.941 94 N CB 2.201 40.675 38.487 -0.021 0.000 1.122 94 N HN 0.648 nan 8.380 nan 0.000 0.507 95 I N 0.980 121.554 120.570 0.007 0.000 2.465 95 I HA 0.608 4.783 4.170 0.008 0.000 0.291 95 I C -0.624 175.528 176.117 0.058 0.000 1.014 95 I CA -0.780 60.528 61.300 0.014 0.000 1.093 95 I CB 1.471 39.483 38.000 0.021 0.000 1.267 95 I HN 0.398 nan 8.210 nan 0.000 0.431 96 A N 6.683 129.524 122.820 0.034 0.000 2.282 96 A HA 0.833 5.158 4.320 0.008 0.000 0.319 96 A C -1.111 176.501 177.584 0.048 0.000 1.121 96 A CA -0.421 51.639 52.037 0.038 0.000 0.836 96 A CB 1.427 20.432 19.000 0.008 0.000 1.146 96 A HN 0.528 nan 8.150 nan 0.000 0.494 97 V N 1.651 121.590 119.914 0.042 0.000 2.932 97 V HA 0.287 4.412 4.120 0.008 0.000 0.307 97 V C -0.820 175.275 176.094 0.001 0.000 1.147 97 V CA -0.712 61.608 62.300 0.034 0.000 0.951 97 V CB 1.618 33.479 31.823 0.063 0.000 1.031 97 V HN 0.802 nan 8.190 nan 0.000 0.426 98 L N 5.692 126.905 121.223 -0.017 0.000 2.483 98 L HA 0.258 4.603 4.340 0.008 0.000 0.276 98 L C -1.354 175.504 176.870 -0.020 0.000 1.213 98 L CA -0.967 53.854 54.840 -0.031 0.000 0.843 98 L CB 0.225 42.254 42.059 -0.051 0.000 1.107 98 L HN 0.432 nan 8.230 nan 0.000 0.487 99 P HA -0.073 nan 4.420 nan 0.000 0.223 99 P C 0.963 178.259 177.300 -0.007 0.000 1.151 99 P CA 0.962 64.040 63.100 -0.036 0.000 0.787 99 P CB 0.022 31.699 31.700 -0.038 0.000 0.788 100 T N -4.655 109.927 114.554 0.047 0.000 3.169 100 T HA 0.234 4.589 4.350 0.008 0.000 0.250 100 T C 1.371 176.245 174.700 0.290 0.000 1.111 100 T CA 0.281 62.486 62.100 0.174 0.000 1.010 100 T CB -0.662 68.264 68.868 0.096 0.000 0.984 100 T HN 0.062 nan 8.240 nan 0.000 0.537 101 I N -0.020 120.647 120.570 0.163 0.000 4.033 101 I HA 0.291 4.466 4.170 0.008 0.000 0.296 101 I C 2.835 178.985 176.117 0.056 0.000 1.210 101 I CA 0.336 61.751 61.300 0.193 0.000 1.341 101 I CB -0.424 37.628 38.000 0.087 0.000 1.369 101 I HN 0.202 nan 8.210 nan 0.000 0.453 102 A N 2.485 125.268 122.820 -0.061 0.000 1.896 102 A HA -0.190 4.135 4.320 0.008 0.000 0.220 102 A C -0.272 177.132 177.584 -0.300 0.000 1.206 102 A CA 2.392 54.341 52.037 -0.148 0.000 0.647 102 A CB -2.127 16.802 19.000 -0.119 0.000 0.828 102 A HN 0.276 nan 8.150 nan 0.000 0.455 103 P HA -0.086 nan 4.420 nan 0.000 0.219 103 P C 0.688 177.615 177.300 -0.621 0.000 1.150 103 P CA 1.181 63.884 63.100 -0.662 0.000 0.814 103 P CB -0.136 30.977 31.700 -0.978 0.000 0.787 104 Y N -1.818 118.414 120.300 -0.114 0.000 2.389 104 Y HA 0.141 4.696 4.550 0.007 0.000 0.292 104 Y C 2.146 177.962 175.900 -0.139 0.000 1.117 104 Y CA 0.096 58.131 58.100 -0.108 0.000 1.195 104 Y CB -1.158 37.261 38.460 -0.068 0.000 1.076 104 Y HN -0.161 nan 8.280 nan 0.000 0.548 105 L N -0.193 121.020 121.223 -0.016 0.000 2.145 105 L HA 0.085 4.430 4.340 0.008 0.000 0.201 105 L C 1.845 178.566 176.870 -0.249 0.000 1.075 105 L CA 1.376 56.163 54.840 -0.089 0.000 0.773 105 L CB -0.762 41.305 42.059 0.013 0.000 0.936 105 L HN 0.146 nan 8.230 nan 0.000 0.451 106 L N 0.125 121.134 121.223 -0.357 0.000 2.042 106 L HA -0.138 4.207 4.340 0.008 0.000 0.210 106 L C -0.196 176.191 176.870 -0.805 0.000 1.076 106 L CA 1.197 55.626 54.840 -0.686 0.000 0.749 106 L CB -2.082 39.467 42.059 -0.850 0.000 0.893 106 L HN 0.237 nan 8.230 nan 0.000 0.432 107 P HA -0.184 nan 4.420 nan 0.000 0.217 107 P C 1.365 178.497 177.300 -0.281 0.000 1.148 107 P CA 1.521 64.386 63.100 -0.391 0.000 0.828 107 P CB -0.037 31.511 31.700 -0.254 0.000 0.783 108 R N -0.801 119.540 120.500 -0.266 0.000 2.127 108 R HA -0.015 4.329 4.340 0.008 0.000 0.217 108 R C 2.175 178.339 176.300 -0.226 0.000 1.074 108 R CA 1.282 57.262 56.100 -0.201 0.000 0.991 108 R CB -0.921 29.272 30.300 -0.179 0.000 0.895 108 R HN 0.220 nan 8.270 nan 0.000 0.450 109 V N -2.237 117.469 119.914 -0.346 0.000 2.725 109 V HA -0.005 4.120 4.120 0.008 0.000 0.247 109 V C 1.818 177.617 176.094 -0.492 0.000 1.058 109 V CA 0.939 62.941 62.300 -0.497 0.000 1.080 109 V CB -0.588 30.778 31.823 -0.762 0.000 0.713 109 V HN -0.031 nan 8.190 nan 0.000 0.465 110 F N 1.762 121.376 119.950 -0.561 0.000 2.091 110 F HA 0.030 4.561 4.527 0.007 0.000 0.299 110 F C 0.306 176.032 175.800 -0.123 0.000 1.103 110 F CA 1.596 59.402 58.000 -0.322 0.000 1.228 110 F CB -2.557 36.342 39.000 -0.169 0.000 0.984 110 F HN 0.311 nan 8.300 nan 0.000 0.477 111 P HA -0.136 nan 4.420 nan 0.000 0.217 111 P C 2.040 179.369 177.300 0.047 0.000 1.150 111 P CA 1.492 64.623 63.100 0.051 0.000 0.832 111 P CB -0.072 31.637 31.700 0.015 0.000 0.787 112 I N -2.611 117.963 120.570 0.005 0.000 2.353 112 I HA -0.175 4.000 4.170 0.008 0.000 0.248 112 I C 2.119 178.344 176.117 0.180 0.000 1.119 112 I CA 1.017 62.344 61.300 0.045 0.000 1.417 112 I CB -0.617 37.379 38.000 -0.007 0.000 1.078 112 I HN 0.001 nan 8.210 nan 0.000 0.421 113 W N 1.645 122.973 121.300 0.046 0.000 2.355 113 W HA -0.180 4.484 4.660 0.006 0.000 0.309 113 W C 2.643 179.155 176.519 -0.012 0.000 1.206 113 W CA 0.881 58.234 57.345 0.014 0.000 1.284 113 W CB -1.103 28.352 29.460 -0.008 0.000 1.145 113 W HN 0.055 nan 8.180 nan 0.000 0.502 114 K N 1.443 121.978 120.400 0.225 0.000 2.059 114 K HA -0.258 4.066 4.320 0.008 0.000 0.212 114 K C 1.984 178.633 176.600 0.082 0.000 1.050 114 K CA 2.771 59.123 56.287 0.108 0.000 0.927 114 K CB -0.559 31.984 32.500 0.071 0.000 0.714 114 K HN 0.284 nan 8.250 nan 0.000 0.447 115 K N -1.193 119.259 120.400 0.086 0.000 2.137 115 K HA 0.006 4.330 4.320 0.008 0.000 0.202 115 K C 1.832 178.471 176.600 0.064 0.000 1.052 115 K CA 1.270 57.594 56.287 0.061 0.000 0.961 115 K CB -0.047 32.483 32.500 0.051 0.000 0.741 115 K HN -0.015 nan 8.250 nan 0.000 0.452 116 E N 0.761 121.018 120.200 0.094 0.000 2.276 116 E HA 0.172 4.527 4.350 0.008 0.000 0.193 116 E C 1.115 177.753 176.600 0.063 0.000 0.983 116 E CA 0.429 56.880 56.400 0.084 0.000 0.861 116 E CB 0.365 30.133 29.700 0.114 0.000 0.817 116 E HN 0.206 nan 8.360 nan 0.000 0.485 117 L N 0.389 121.653 121.223 0.068 0.000 2.872 117 L HA 0.422 4.767 4.340 0.008 0.000 0.245 117 L C 0.226 177.085 176.870 -0.017 0.000 1.211 117 L CA -0.691 54.146 54.840 -0.004 0.000 1.013 117 L CB 0.228 42.233 42.059 -0.089 0.000 1.326 117 L HN -0.022 nan 8.230 nan 0.000 0.525 118 A N 0.252 123.076 122.820 0.007 0.000 2.567 118 A HA 0.380 4.705 4.320 0.008 0.000 0.240 118 A C 1.410 178.985 177.584 -0.016 0.000 1.053 118 A CA 1.020 53.055 52.037 -0.003 0.000 0.755 118 A CB -0.137 18.867 19.000 0.007 0.000 0.978 118 A HN 0.664 nan 8.150 nan 0.000 0.507 119 G N 0.410 109.197 108.800 -0.023 0.000 2.179 119 G HA2 -0.061 3.904 3.960 0.008 0.000 0.220 119 G HA3 -0.061 3.904 3.960 0.008 0.000 0.220 119 G C -0.153 174.725 174.900 -0.035 0.000 0.990 119 G CA 0.293 45.378 45.100 -0.025 0.000 0.646 119 G HN 1.661 nan 8.290 nan 0.000 0.517 120 L N 1.189 122.381 121.223 -0.052 0.000 2.341 120 L HA 0.767 5.111 4.340 0.008 0.000 0.278 120 L C -0.003 176.818 176.870 -0.082 0.000 1.005 120 L CA -0.932 53.867 54.840 -0.069 0.000 0.818 120 L CB 1.698 43.697 42.059 -0.100 0.000 1.259 120 L HN 0.194 nan 8.230 nan 0.000 0.418 121 E N 5.522 125.688 120.200 -0.057 0.000 2.152 121 E HA 0.314 4.668 4.350 0.008 0.000 0.285 121 E C -1.186 175.380 176.600 -0.057 0.000 1.043 121 E CA -0.370 55.998 56.400 -0.053 0.000 0.839 121 E CB 0.695 30.404 29.700 0.015 0.000 1.069 121 E HN 0.620 nan 8.360 nan 0.000 0.399 122 I N 4.704 125.182 120.570 -0.154 0.000 2.339 122 I HA 0.162 4.337 4.170 0.008 0.000 0.290 122 I C -0.653 175.361 176.117 -0.173 0.000 0.994 122 I CA -0.753 60.433 61.300 -0.191 0.000 1.191 122 I CB 0.949 38.716 38.000 -0.389 0.000 1.343 122 I HN 0.515 nan 8.210 nan 0.000 0.458 123 H N 5.019 124.032 119.070 -0.096 0.000 2.685 123 H HA 0.359 4.919 4.556 0.008 0.000 0.286 123 H C -0.474 174.852 175.328 -0.004 0.000 1.102 123 H CA -0.264 55.760 56.048 -0.040 0.000 1.254 123 H CB 1.005 30.748 29.762 -0.031 0.000 1.397 123 H HN 0.231 nan 8.280 nan 0.000 0.473 124 V N 3.408 123.383 119.914 0.101 0.000 2.607 124 V HA 0.401 4.526 4.120 0.008 0.000 0.289 124 V C 0.054 176.228 176.094 0.134 0.000 1.053 124 V CA -0.384 62.015 62.300 0.164 0.000 0.996 124 V CB 1.302 33.298 31.823 0.288 0.000 0.995 124 V HN 0.915 nan 8.190 nan 0.000 0.476 125 S N 2.761 118.529 115.700 0.113 0.000 2.548 125 S HA 0.561 5.035 4.470 0.008 0.000 0.276 125 S C -1.035 173.600 174.600 0.058 0.000 1.129 125 S CA -1.028 57.219 58.200 0.078 0.000 0.931 125 S CB 1.696 64.933 63.200 0.061 0.000 1.068 125 S HN 0.678 nan 8.310 nan 0.000 0.480 126 E N 2.281 122.504 120.200 0.039 0.000 2.200 126 E HA 0.533 4.888 4.350 0.008 0.000 0.283 126 E C -0.674 175.930 176.600 0.007 0.000 1.015 126 E CA -0.127 56.283 56.400 0.016 0.000 0.819 126 E CB 1.105 30.805 29.700 -0.001 0.000 1.081 126 E HN 0.612 nan 8.360 nan 0.000 0.397 127 M N 1.722 121.321 119.600 -0.002 0.000 2.531 127 M HA 0.248 4.733 4.480 0.008 0.000 0.286 127 M C -0.517 175.769 176.300 -0.023 0.000 1.232 127 M CA -0.829 54.467 55.300 -0.007 0.000 0.877 127 M CB 2.384 34.981 32.600 -0.005 0.000 1.726 127 M HN 0.298 nan 8.290 nan 0.000 0.463 128 Q N -0.005 119.782 119.800 -0.021 0.000 2.396 128 Q HA 0.245 4.590 4.340 0.008 0.000 0.221 128 Q C 0.787 176.750 176.000 -0.061 0.000 1.025 128 Q CA -0.047 55.731 55.803 -0.041 0.000 0.946 128 Q CB 0.955 29.688 28.738 -0.008 0.000 1.224 128 Q HN 0.718 nan 8.270 nan 0.000 0.539 129 T N -0.105 114.368 114.554 -0.135 0.000 2.665 129 T HA -0.207 4.147 4.350 0.008 0.000 0.268 129 T C 1.794 176.475 174.700 -0.031 0.000 1.035 129 T CA 1.849 63.849 62.100 -0.167 0.000 1.151 129 T CB -0.223 68.368 68.868 -0.463 0.000 0.862 129 T HN 0.507 nan 8.240 nan 0.000 0.438 130 S N 1.291 117.015 115.700 0.040 0.000 2.359 130 S HA -0.156 4.319 4.470 0.008 0.000 0.223 130 S C 2.155 176.776 174.600 0.035 0.000 1.039 130 S CA 1.195 59.437 58.200 0.071 0.000 1.042 130 S CB -0.314 62.940 63.200 0.090 0.000 0.915 130 S HN 0.485 nan 8.310 nan 0.000 0.439 131 R N 0.170 120.682 120.500 0.020 0.000 2.091 131 R HA -0.078 4.267 4.340 0.008 0.000 0.238 131 R C 2.596 178.897 176.300 0.001 0.000 1.136 131 R CA 1.494 57.601 56.100 0.011 0.000 0.959 131 R CB -0.900 29.405 30.300 0.009 0.000 0.856 131 R HN 0.409 nan 8.270 nan 0.000 0.437 132 C N 0.870 120.164 119.300 -0.011 0.000 2.413 132 C HA -0.109 4.356 4.460 0.008 0.000 0.277 132 C C 2.664 177.645 174.990 -0.015 0.000 1.228 132 C CA 0.734 59.740 59.018 -0.021 0.000 1.731 132 C CB -0.983 26.732 27.740 -0.041 0.000 2.042 132 C HN 0.440 nan 8.230 nan 0.000 0.468 133 L N 1.020 122.241 121.223 -0.004 0.000 2.046 133 L HA -0.129 4.215 4.340 0.008 0.000 0.208 133 L C 2.888 179.763 176.870 0.008 0.000 1.077 133 L CA 1.680 56.524 54.840 0.006 0.000 0.747 133 L CB -1.041 41.036 42.059 0.030 0.000 0.896 133 L HN 0.351 nan 8.230 nan 0.000 0.432 134 A N -0.305 122.523 122.820 0.013 0.000 1.898 134 A HA -0.158 4.167 4.320 0.008 0.000 0.216 134 A C 2.537 180.124 177.584 0.005 0.000 1.181 134 A CA 1.980 54.024 52.037 0.013 0.000 0.620 134 A CB -0.540 18.470 19.000 0.017 0.000 0.819 134 A HN 0.355 nan 8.150 nan 0.000 0.442 135 S N -0.181 115.519 115.700 -0.000 0.000 2.368 135 S HA -0.051 4.424 4.470 0.008 0.000 0.224 135 S C 1.843 176.436 174.600 -0.012 0.000 1.029 135 S CA 1.215 59.411 58.200 -0.006 0.000 0.988 135 S CB -0.435 62.761 63.200 -0.008 0.000 0.838 135 S HN 0.488 nan 8.310 nan 0.000 0.462 136 L N 1.106 122.318 121.223 -0.018 0.000 1.989 136 L HA -0.154 4.191 4.340 0.008 0.000 0.211 136 L C 2.336 179.199 176.870 -0.011 0.000 1.071 136 L CA 1.262 56.085 54.840 -0.029 0.000 0.749 136 L CB -0.559 41.476 42.059 -0.040 0.000 0.890 136 L HN 0.303 nan 8.230 nan 0.000 0.431 137 L N -0.525 120.696 121.223 -0.002 0.000 1.989 137 L HA -0.251 4.094 4.340 0.008 0.000 0.211 137 L C 2.867 179.742 176.870 0.009 0.000 1.071 137 L CA 1.895 56.739 54.840 0.007 0.000 0.749 137 L CB -0.589 41.476 42.059 0.010 0.000 0.890 137 L HN 0.440 nan 8.230 nan 0.000 0.431 138 S N -0.860 114.844 115.700 0.006 0.000 2.423 138 S HA -0.014 4.461 4.470 0.008 0.000 0.231 138 S C 1.542 176.145 174.600 0.006 0.000 1.014 138 S CA 0.755 58.959 58.200 0.006 0.000 0.965 138 S CB 0.132 63.334 63.200 0.003 0.000 0.785 138 S HN 0.616 nan 8.310 nan 0.000 0.495 139 G N 0.910 109.713 108.800 0.005 0.000 2.148 139 G HA2 -0.252 3.713 3.960 0.008 0.000 0.203 139 G HA3 -0.252 3.713 3.960 0.008 0.000 0.203 139 G C 0.412 175.311 174.900 -0.002 0.000 0.993 139 G CA 0.417 45.522 45.100 0.008 0.000 0.661 139 G HN 0.561 nan 8.290 nan 0.000 0.518 140 E N -0.038 120.156 120.200 -0.009 0.000 2.204 140 E HA 0.093 4.448 4.350 0.008 0.000 0.194 140 E C 1.369 177.956 176.600 -0.021 0.000 0.989 140 E CA 1.106 57.497 56.400 -0.016 0.000 0.824 140 E CB -0.050 29.643 29.700 -0.012 0.000 0.756 140 E HN 0.938 nan 8.360 nan 0.000 0.477 141 I N -3.155 117.401 120.570 -0.022 0.000 2.865 141 I HA 0.319 4.494 4.170 0.008 0.000 0.302 141 I C -0.288 175.798 176.117 -0.052 0.000 1.140 141 I CA -1.001 60.280 61.300 -0.031 0.000 1.021 141 I CB 2.177 40.160 38.000 -0.029 0.000 1.233 141 I HN -0.327 nan 8.210 nan 0.000 0.427 142 D N 3.864 124.221 120.400 -0.071 0.000 2.183 142 D HA 0.207 4.852 4.640 0.008 0.000 0.205 142 D C 0.279 176.365 176.300 -0.356 0.000 0.962 142 D CA 1.704 55.614 54.000 -0.149 0.000 0.849 142 D CB 0.303 41.080 40.800 -0.039 0.000 0.978 142 D HN 0.523 nan 8.370 nan 0.000 0.488 143 M N -0.627 118.836 119.600 -0.227 0.000 2.618 143 M HA 0.610 5.095 4.480 0.008 0.000 0.281 143 M C -1.518 174.721 176.300 -0.102 0.000 1.267 143 M CA -0.908 54.263 55.300 -0.215 0.000 0.845 143 M CB 3.313 35.794 32.600 -0.198 0.000 1.732 143 M HN -0.237 nan 8.290 nan 0.000 0.461 144 A N 1.823 124.594 122.820 -0.082 0.000 2.427 144 A HA 0.812 5.137 4.320 0.008 0.000 0.298 144 A C -1.218 176.347 177.584 -0.033 0.000 1.036 144 A CA -0.619 51.392 52.037 -0.044 0.000 0.701 144 A CB 0.993 19.963 19.000 -0.051 0.000 1.250 144 A HN 0.831 nan 8.150 nan 0.000 0.412 145 I N 4.290 124.856 120.570 -0.006 0.000 2.312 145 I HA 0.407 4.582 4.170 0.008 0.000 0.291 145 I C 0.049 176.136 176.117 -0.049 0.000 1.031 145 I CA -0.103 61.191 61.300 -0.010 0.000 1.293 145 I CB 0.394 38.421 38.000 0.044 0.000 1.403 145 I HN 0.662 nan 8.210 nan 0.000 0.484 146 I N 2.358 122.876 120.570 -0.088 0.000 3.206 146 I HA 0.817 4.992 4.170 0.008 0.000 0.313 146 I C 0.074 176.099 176.117 -0.153 0.000 1.103 146 I CA -1.000 60.225 61.300 -0.125 0.000 0.985 146 I CB 2.346 40.266 38.000 -0.133 0.000 1.240 146 I HN 0.445 nan 8.210 nan 0.000 0.464 147 A N 2.063 124.782 122.820 -0.168 0.000 2.965 147 A HA 0.714 5.039 4.320 0.008 0.000 0.304 147 A C 0.099 177.627 177.584 -0.094 0.000 1.214 147 A CA 0.284 52.234 52.037 -0.145 0.000 0.977 147 A CB -0.966 17.971 19.000 -0.105 0.000 1.127 147 A HN 0.974 nan 8.150 nan 0.000 0.572 148 S N -1.385 114.263 115.700 -0.087 0.000 2.645 148 S HA 0.385 4.860 4.470 0.008 0.000 0.268 148 S C -1.112 173.490 174.600 0.003 0.000 1.110 148 S CA -1.084 57.119 58.200 0.005 0.000 0.823 148 S CB 0.379 63.645 63.200 0.111 0.000 1.091 148 S HN 0.264 nan 8.310 nan 0.000 0.466 149 K N 0.575 121.003 120.400 0.047 0.000 2.326 149 K HA 0.547 4.872 4.320 0.008 0.000 0.275 149 K C 1.411 178.049 176.600 0.063 0.000 1.018 149 K CA 0.170 56.480 56.287 0.039 0.000 0.962 149 K CB 0.722 33.252 32.500 0.050 0.000 0.953 149 K HN 0.713 nan 8.250 nan 0.000 0.475 150 A N 3.186 126.029 122.820 0.037 0.000 1.898 150 A HA -0.136 4.189 4.320 0.008 0.000 0.216 150 A C 0.328 177.951 177.584 0.065 0.000 1.181 150 A CA 1.088 53.153 52.037 0.047 0.000 0.620 150 A CB -0.427 18.584 19.000 0.018 0.000 0.819 150 A HN 1.016 nan 8.150 nan 0.000 0.442 151 E N -0.539 119.691 120.200 0.050 0.000 2.328 151 E HA -0.151 4.204 4.350 0.008 0.000 0.233 151 E C -0.855 175.772 176.600 0.044 0.000 1.219 151 E CA 0.678 57.107 56.400 0.049 0.000 0.717 151 E CB -1.907 27.828 29.700 0.059 0.000 1.210 151 E HN 0.504 nan 8.360 nan 0.000 0.381 152 T N 0.486 115.062 114.554 0.037 0.000 2.881 152 T HA 0.254 4.609 4.350 0.008 0.000 0.291 152 T C -0.444 174.271 174.700 0.025 0.000 0.990 152 T CA -0.852 61.268 62.100 0.033 0.000 0.976 152 T CB 1.613 70.502 68.868 0.036 0.000 0.970 152 T HN 0.176 nan 8.240 nan 0.000 0.438 153 E N 1.799 122.013 120.200 0.022 0.000 2.558 153 E HA 0.319 4.673 4.350 0.008 0.000 0.255 153 E C 1.324 177.935 176.600 0.018 0.000 0.968 153 E CA 1.586 57.997 56.400 0.019 0.000 0.939 153 E CB -0.409 29.302 29.700 0.017 0.000 0.921 153 E HN 0.945 nan 8.360 nan 0.000 0.477 154 G N 3.295 112.106 108.800 0.018 0.000 2.176 154 G HA2 -0.205 3.759 3.960 0.008 0.000 0.232 154 G HA3 -0.205 3.759 3.960 0.008 0.000 0.232 154 G C -0.049 174.862 174.900 0.018 0.000 0.986 154 G CA 0.144 45.255 45.100 0.018 0.000 0.643 154 G HN 0.447 nan 8.290 nan 0.000 0.522 155 L N 0.084 121.316 121.223 0.015 0.000 2.279 155 L HA 0.890 5.235 4.340 0.008 0.000 0.262 155 L C 0.117 176.993 176.870 0.009 0.000 1.019 155 L CA -0.889 53.956 54.840 0.008 0.000 0.823 155 L CB 2.074 44.135 42.059 0.003 0.000 1.358 155 L HN 0.522 nan 8.230 nan 0.000 0.432 156 E N -0.057 120.143 120.200 0.000 0.000 2.423 156 E HA 0.493 4.848 4.350 0.008 0.000 0.280 156 E C -2.314 174.278 176.600 -0.013 0.000 1.030 156 E CA -0.878 55.523 56.400 0.001 0.000 0.812 156 E CB 2.796 32.502 29.700 0.010 0.000 1.313 156 E HN 0.614 nan 8.360 nan 0.000 0.456 157 D N 0.842 121.234 120.400 -0.014 0.000 2.583 157 D HA 0.422 5.067 4.640 0.008 0.000 0.248 157 D C -1.191 175.092 176.300 -0.029 0.000 1.209 157 D CA -0.567 53.416 54.000 -0.029 0.000 0.848 157 D CB 2.086 42.864 40.800 -0.037 0.000 1.431 157 D HN 0.387 nan 8.370 nan 0.000 0.436 158 D N 0.427 120.802 120.400 -0.042 0.000 2.671 158 D HA 0.280 4.925 4.640 0.008 0.000 0.232 158 D C -0.547 175.705 176.300 -0.079 0.000 1.114 158 D CA -0.598 53.375 54.000 -0.045 0.000 0.858 158 D CB 2.942 43.725 40.800 -0.028 0.000 1.544 158 D HN 0.211 nan 8.370 nan 0.000 0.471 159 L N 1.921 123.085 121.223 -0.098 0.000 2.455 159 L HA 0.096 4.441 4.340 0.008 0.000 0.272 159 L C 0.372 177.159 176.870 -0.139 0.000 1.174 159 L CA 0.517 55.255 54.840 -0.169 0.000 0.869 159 L CB 0.207 42.151 42.059 -0.192 0.000 1.130 159 L HN 0.472 nan 8.230 nan 0.000 0.474 160 L N 5.148 126.271 121.223 -0.168 0.000 2.435 160 L HA 0.267 4.612 4.340 0.008 0.000 0.195 160 L C -0.593 176.359 176.870 0.137 0.000 1.072 160 L CA -0.149 54.683 54.840 -0.014 0.000 0.833 160 L CB -0.034 42.057 42.059 0.053 0.000 1.081 160 L HN 0.765 nan 8.230 nan 0.000 0.485 161 Y N -4.120 116.093 120.300 -0.145 0.000 2.687 161 Y HA 0.487 5.042 4.550 0.008 0.000 0.338 161 Y C -1.407 174.346 175.900 -0.245 0.000 1.189 161 Y CA -2.022 56.021 58.100 -0.095 0.000 1.097 161 Y CB 0.241 38.736 38.460 0.058 0.000 1.342 161 Y HN -0.172 nan 8.280 nan 0.000 0.461 162 Y N 1.048 121.416 120.300 0.113 0.000 2.354 162 Y HA 0.580 5.134 4.550 0.006 0.000 0.322 162 Y C 0.038 175.979 175.900 0.069 0.000 1.253 162 Y CA -0.499 57.600 58.100 -0.001 0.000 1.272 162 Y CB 1.758 40.218 38.460 0.000 0.000 1.255 162 Y HN 0.715 nan 8.280 nan 0.000 0.500 163 E N 1.302 121.567 120.200 0.108 0.000 2.307 163 E HA 0.195 4.550 4.350 0.008 0.000 0.280 163 E C -1.606 174.898 176.600 -0.159 0.000 0.900 163 E CA -0.581 55.823 56.400 0.006 0.000 0.790 163 E CB 1.093 30.783 29.700 -0.017 0.000 1.261 163 E HN 0.653 nan 8.360 nan 0.000 0.405 164 E N 2.939 123.079 120.200 -0.100 0.000 2.373 164 E HA 0.126 4.480 4.350 0.008 0.000 0.267 164 E C -0.650 175.850 176.600 -0.167 0.000 1.032 164 E CA -0.032 56.308 56.400 -0.100 0.000 0.889 164 E CB 0.691 30.395 29.700 0.007 0.000 0.984 164 E HN 0.284 nan 8.360 nan 0.000 0.425 165 F N 2.525 122.463 119.950 -0.020 0.000 2.412 165 F HA 0.226 4.758 4.527 0.008 0.000 0.348 165 F C 0.404 176.316 175.800 0.187 0.000 1.102 165 F CA -0.127 57.888 58.000 0.026 0.000 1.196 165 F CB 0.415 39.326 39.000 -0.147 0.000 1.144 165 F HN 0.142 nan 8.300 nan 0.000 0.541 166 L N 2.215 123.718 121.223 0.467 0.000 2.362 166 L HA 0.583 4.928 4.340 0.008 0.000 0.271 166 L C 0.447 177.636 176.870 0.532 0.000 1.002 166 L CA -1.163 53.944 54.840 0.444 0.000 0.818 166 L CB 1.904 44.115 42.059 0.253 0.000 1.298 166 L HN 0.700 nan 8.230 nan 0.000 0.420 167 G N 0.489 109.510 108.800 0.368 0.000 2.398 167 G HA2 0.180 4.144 3.960 0.008 0.000 0.246 167 G HA3 0.180 4.144 3.960 0.008 0.000 0.246 167 G C -1.430 173.620 174.900 0.251 0.000 1.289 167 G CA 0.151 45.415 45.100 0.273 0.000 0.869 167 G HN 0.436 nan 8.290 nan 0.000 0.543 168 Y N 3.123 123.429 120.300 0.010 0.000 2.388 168 Y HA 0.459 5.014 4.550 0.008 0.000 0.328 168 Y C -0.439 175.454 175.900 -0.012 0.000 0.963 168 Y CA -0.949 57.167 58.100 0.026 0.000 1.240 168 Y CB 1.530 40.024 38.460 0.057 0.000 1.118 168 Y HN 0.340 nan 8.280 nan 0.000 0.484 169 V N 5.450 125.303 119.914 -0.102 0.000 2.384 169 V HA 0.353 4.478 4.120 0.008 0.000 0.287 169 V C 0.090 176.179 176.094 -0.009 0.000 1.020 169 V CA -0.930 61.349 62.300 -0.036 0.000 0.850 169 V CB 1.452 33.299 31.823 0.040 0.000 0.987 169 V HN 0.809 nan 8.190 nan 0.000 0.436 170 S N 5.242 120.907 115.700 -0.060 0.000 2.579 170 S HA 0.188 4.663 4.470 0.008 0.000 0.275 170 S C 1.014 175.469 174.600 -0.241 0.000 1.345 170 S CA -0.175 57.948 58.200 -0.129 0.000 1.031 170 S CB 0.522 63.673 63.200 -0.082 0.000 0.892 170 S HN 0.682 nan 8.310 nan 0.000 0.529 171 R N 1.349 121.537 120.500 -0.520 0.000 2.328 171 R HA 0.021 4.366 4.340 0.008 0.000 0.207 171 R C 1.413 177.397 176.300 -0.526 0.000 1.056 171 R CA 1.042 56.522 56.100 -1.035 0.000 1.016 171 R CB -0.777 29.015 30.300 -0.847 0.000 0.872 171 R HN 0.703 nan 8.270 nan 0.000 0.471 172 C N 0.848 119.990 119.300 -0.264 0.000 2.673 172 C HA 0.124 4.589 4.460 0.008 0.000 0.264 172 C C 0.356 175.302 174.990 -0.073 0.000 1.304 172 C CA -0.461 58.474 59.018 -0.139 0.000 1.727 172 C CB -0.450 27.235 27.740 -0.090 0.000 1.932 172 C HN 0.296 nan 8.230 nan 0.000 0.563 173 E N 2.111 122.280 120.200 -0.050 0.000 2.313 173 E HA 0.147 4.502 4.350 0.008 0.000 0.276 173 E C -1.727 174.898 176.600 0.042 0.000 1.031 173 E CA -2.125 54.272 56.400 -0.004 0.000 0.857 173 E CB 0.201 29.899 29.700 -0.002 0.000 1.040 173 E HN 0.105 nan 8.360 nan 0.000 0.408 174 P HA -0.121 nan 4.420 nan 0.000 0.217 174 P C 1.284 178.612 177.300 0.047 0.000 1.148 174 P CA 0.920 64.039 63.100 0.032 0.000 0.828 174 P CB 0.228 31.934 31.700 0.010 0.000 0.783 175 L N -2.745 118.498 121.223 0.033 0.000 2.456 175 L HA -0.119 4.226 4.340 0.008 0.000 0.224 175 L C 2.108 178.996 176.870 0.031 0.000 1.148 175 L CA 0.579 55.426 54.840 0.012 0.000 0.825 175 L CB -0.580 41.467 42.059 -0.020 0.000 0.937 175 L HN -0.053 nan 8.230 nan 0.000 0.450 176 F N 1.429 121.343 119.950 -0.060 0.000 2.216 176 F HA -0.239 4.292 4.527 0.008 0.000 0.300 176 F C 2.381 178.154 175.800 -0.045 0.000 1.085 176 F CA 1.733 59.697 58.000 -0.060 0.000 1.326 176 F CB 0.047 39.010 39.000 -0.062 0.000 1.027 176 F HN 0.265 nan 8.300 nan 0.000 0.497 177 E N -0.597 119.643 120.200 0.066 0.000 2.482 177 E HA -0.070 4.285 4.350 0.008 0.000 0.196 177 E C 0.352 176.910 176.600 -0.070 0.000 1.047 177 E CA 0.079 56.480 56.400 0.001 0.000 0.869 177 E CB -0.213 29.517 29.700 0.049 0.000 0.836 177 E HN 0.323 nan 8.360 nan 0.000 0.520 178 Q N 0.934 120.681 119.800 -0.088 0.000 2.221 178 Q HA 0.120 4.464 4.340 0.008 0.000 0.242 178 Q C 0.186 176.107 176.000 -0.133 0.000 0.940 178 Q CA -0.235 55.516 55.803 -0.088 0.000 0.896 178 Q CB 1.300 30.002 28.738 -0.061 0.000 1.226 178 Q HN 0.165 nan 8.270 nan 0.000 0.463 179 D N -0.117 120.223 120.400 -0.100 0.000 2.305 179 D HA 0.032 4.676 4.640 0.008 0.000 0.206 179 D C 0.742 176.989 176.300 -0.089 0.000 0.974 179 D CA 0.662 54.601 54.000 -0.102 0.000 0.871 179 D CB 0.711 41.470 40.800 -0.068 0.000 0.947 179 D HN 0.350 nan 8.370 nan 0.000 0.516 180 V N -1.927 117.940 119.914 -0.078 0.000 3.078 180 V HA 0.407 4.532 4.120 0.008 0.000 0.311 180 V C -0.272 175.757 176.094 -0.108 0.000 1.138 180 V CA -1.220 61.035 62.300 -0.076 0.000 1.007 180 V CB 2.557 34.361 31.823 -0.031 0.000 1.045 180 V HN -0.241 nan 8.190 nan 0.000 0.432 181 I N 2.435 122.891 120.570 -0.190 0.000 2.505 181 I HA 0.298 4.472 4.170 0.008 0.000 0.287 181 I C 0.699 176.753 176.117 -0.106 0.000 1.104 181 I CA 0.406 61.556 61.300 -0.250 0.000 1.387 181 I CB 0.514 38.117 38.000 -0.661 0.000 1.404 181 I HN 0.717 nan 8.210 nan 0.000 0.528 182 R N 5.000 125.482 120.500 -0.031 0.000 2.205 182 R HA 0.219 4.564 4.340 0.008 0.000 0.342 182 R C 1.270 177.630 176.300 0.099 0.000 1.058 182 R CA -0.313 55.805 56.100 0.030 0.000 0.904 182 R CB 0.626 30.933 30.300 0.010 0.000 1.089 182 R HN 0.572 nan 8.270 nan 0.000 0.471 183 T N 0.775 115.425 114.554 0.160 0.000 2.620 183 T HA -0.254 4.101 4.350 0.008 0.000 0.267 183 T C 1.956 176.712 174.700 0.093 0.000 1.044 183 T CA 2.518 64.735 62.100 0.195 0.000 1.161 183 T CB -0.199 68.686 68.868 0.028 0.000 0.862 183 T HN 0.740 nan 8.240 nan 0.000 0.438 184 T N -0.125 114.449 114.554 0.032 0.000 3.113 184 T HA 0.072 4.427 4.350 0.008 0.000 0.263 184 T C 1.415 176.121 174.700 0.011 0.000 1.143 184 T CA 0.790 62.891 62.100 0.002 0.000 1.090 184 T CB -0.153 68.709 68.868 -0.010 0.000 0.922 184 T HN 0.495 nan 8.240 nan 0.000 0.521 185 E N 0.343 120.561 120.200 0.030 0.000 2.489 185 E HA 0.211 4.565 4.350 0.008 0.000 0.204 185 E C -0.307 176.301 176.600 0.013 0.000 1.006 185 E CA -0.251 56.156 56.400 0.012 0.000 0.936 185 E CB 0.830 30.532 29.700 0.003 0.000 1.002 185 E HN 0.293 nan 8.360 nan 0.000 0.488 186 V N 3.375 123.329 119.914 0.067 0.000 2.434 186 V HA -0.058 4.067 4.120 0.008 0.000 0.281 186 V C 0.328 176.414 176.094 -0.013 0.000 1.005 186 V CA -0.052 62.284 62.300 0.060 0.000 1.089 186 V CB -0.069 31.919 31.823 0.275 0.000 0.978 186 V HN 0.193 nan 8.190 nan 0.000 0.474 187 N N 9.152 127.800 118.700 -0.087 0.000 2.405 187 N HA 0.166 4.911 4.740 0.008 0.000 0.260 187 N C -0.961 174.412 175.510 -0.230 0.000 1.152 187 N CA -2.012 50.951 53.050 -0.146 0.000 0.948 187 N CB 1.493 39.910 38.487 -0.116 0.000 1.111 187 N HN 0.298 nan 8.380 nan 0.000 0.485 188 P HA -0.145 nan 4.420 nan 0.000 0.218 188 P C 0.401 177.484 177.300 -0.361 0.000 1.148 188 P CA 1.398 64.294 63.100 -0.339 0.000 0.822 188 P CB 0.138 31.597 31.700 -0.402 0.000 0.784 189 H N -0.502 118.464 119.070 -0.173 0.000 2.555 189 H HA 0.176 4.737 4.556 0.008 0.000 0.269 189 H C 1.129 176.265 175.328 -0.319 0.000 0.988 189 H CA 0.621 56.548 56.048 -0.203 0.000 1.178 189 H CB -0.039 29.648 29.762 -0.125 0.000 1.373 189 H HN 0.246 nan 8.280 nan 0.000 0.588 190 R N 0.362 120.685 120.500 -0.295 0.000 2.659 190 R HA 0.194 4.539 4.340 0.008 0.000 0.418 190 R C -0.699 175.198 176.300 -0.673 0.000 1.076 190 R CA -0.317 55.515 56.100 -0.446 0.000 1.093 190 R CB 0.762 30.920 30.300 -0.235 0.000 1.400 190 R HN -0.072 nan 8.270 nan 0.000 0.583 191 L N 0.356 121.139 121.223 -0.734 0.000 2.322 191 L HA 0.492 4.837 4.340 0.008 0.000 0.281 191 L C -1.414 174.927 176.870 -0.883 0.000 1.014 191 L CA -0.603 53.809 54.840 -0.713 0.000 0.815 191 L CB 0.790 42.583 42.059 -0.443 0.000 1.247 191 L HN 0.062 nan 8.230 nan 0.000 0.421 192 W N 6.616 127.593 121.300 -0.538 0.000 2.361 192 W HA 0.656 5.320 4.660 0.007 0.000 0.314 192 W C -1.022 175.001 176.519 -0.828 0.000 1.041 192 W CA -0.533 56.287 57.345 -0.874 0.000 1.241 192 W CB 1.092 29.730 29.460 -1.369 0.000 1.279 192 W HN 0.227 nan 8.180 nan 0.000 0.436 193 L N 4.526 125.589 121.223 -0.268 0.000 2.341 193 L HA 0.486 4.831 4.340 0.008 0.000 0.278 193 L C -0.155 176.999 176.870 0.474 0.000 1.005 193 L CA -1.140 53.803 54.840 0.172 0.000 0.818 193 L CB 1.319 43.454 42.059 0.126 0.000 1.259 193 L HN 0.285 nan 8.230 nan 0.000 0.418 194 L N 3.166 124.836 121.223 0.746 0.000 2.360 194 L HA 0.090 4.435 4.340 0.008 0.000 0.276 194 L C 1.071 178.105 176.870 0.274 0.000 1.121 194 L CA -0.357 54.727 54.840 0.405 0.000 0.845 194 L CB 0.636 42.688 42.059 -0.012 0.000 1.143 194 L HN 0.628 nan 8.230 nan 0.000 0.452 195 D N 1.682 122.235 120.400 0.256 0.000 2.133 195 D HA -0.245 4.399 4.640 0.008 0.000 0.192 195 D C 1.620 178.046 176.300 0.211 0.000 1.001 195 D CA 1.860 55.992 54.000 0.220 0.000 0.844 195 D CB 0.281 41.200 40.800 0.199 0.000 0.944 195 D HN 0.720 nan 8.370 nan 0.000 0.447 196 E N -0.448 119.860 120.200 0.181 0.000 2.372 196 E HA 0.072 4.426 4.350 0.008 0.000 0.201 196 E C 2.058 178.734 176.600 0.128 0.000 0.938 196 E CA 0.415 56.940 56.400 0.210 0.000 0.944 196 E CB 0.126 29.914 29.700 0.147 0.000 0.937 196 E HN 0.160 nan 8.360 nan 0.000 0.495 197 G N -0.172 108.643 108.800 0.025 0.000 2.402 197 G HA2 -0.225 3.739 3.960 0.008 0.000 0.216 197 G HA3 -0.225 3.739 3.960 0.008 0.000 0.216 197 G C 0.989 175.858 174.900 -0.051 0.000 1.162 197 G CA 1.222 46.273 45.100 -0.082 0.000 0.777 197 G HN 0.347 nan 8.290 nan 0.000 0.539 198 H N -2.354 116.831 119.070 0.191 0.000 2.695 198 H HA 0.216 4.777 4.556 0.008 0.000 0.267 198 H C 0.996 176.365 175.328 0.069 0.000 0.973 198 H CA 0.087 56.167 56.048 0.053 0.000 1.223 198 H CB 0.702 30.506 29.762 0.070 0.000 1.442 198 H HN 0.300 nan 8.280 nan 0.000 0.478 199 c N 1.552 120.296 118.600 0.241 0.000 2.638 199 c HA 0.212 4.786 4.570 0.008 0.000 0.282 199 c C -0.084 174.114 174.090 0.179 0.000 1.473 199 c CA -0.805 55.634 56.329 0.184 0.000 1.781 199 c CB -1.966 40.652 42.510 0.179 0.000 2.780 199 c HN 0.354 nan 8.230 nan 0.000 0.531 200 F N 2.875 122.865 119.950 0.065 0.000 2.487 200 F HA 0.285 4.816 4.527 0.006 0.000 0.364 200 F C 1.244 177.054 175.800 0.017 0.000 1.126 200 F CA 0.168 58.195 58.000 0.044 0.000 1.135 200 F CB -0.079 38.948 39.000 0.045 0.000 1.127 200 F HN 0.376 nan 8.300 nan 0.000 0.559 201 R N 4.047 124.277 120.500 -0.451 0.000 3.416 201 R HA -0.255 4.090 4.340 0.008 0.000 0.263 201 R C -0.477 175.724 176.300 -0.164 0.000 1.053 201 R CA 0.842 56.730 56.100 -0.352 0.000 0.705 201 R CB -2.005 28.018 30.300 -0.460 0.000 1.124 201 R HN 0.804 nan 8.270 nan 0.000 0.444 202 D N -0.049 120.311 120.400 -0.066 0.000 2.686 202 D HA -0.236 4.409 4.640 0.008 0.000 0.235 202 D C 1.210 177.497 176.300 -0.021 0.000 1.160 202 D CA 1.639 55.630 54.000 -0.015 0.000 0.645 202 D CB -0.532 40.253 40.800 -0.024 0.000 1.039 202 D HN 0.698 nan 8.370 nan 0.000 0.423 203 Q N -0.200 119.609 119.800 0.015 0.000 2.002 203 Q HA -0.100 4.245 4.340 0.008 0.000 0.204 203 Q C 1.360 177.357 176.000 -0.004 0.000 0.988 203 Q CA 0.955 56.767 55.803 0.016 0.000 0.843 203 Q CB 0.058 28.858 28.738 0.102 0.000 0.908 203 Q HN 0.540 nan 8.270 nan 0.000 0.420 204 L N 1.729 122.937 121.223 -0.025 0.000 2.727 204 L HA 0.060 4.405 4.340 0.008 0.000 0.237 204 L C 1.301 178.212 176.870 0.067 0.000 1.370 204 L CA -0.455 54.371 54.840 -0.023 0.000 1.248 204 L CB 0.377 42.364 42.059 -0.121 0.000 1.556 204 L HN 0.226 nan 8.230 nan 0.000 0.420 205 V N 2.024 121.947 119.914 0.015 0.000 2.453 205 V HA -0.302 3.822 4.120 0.008 0.000 0.252 205 V C 2.723 178.787 176.094 -0.051 0.000 1.068 205 V CA 2.361 64.662 62.300 0.000 0.000 1.070 205 V CB -0.364 31.452 31.823 -0.011 0.000 0.664 205 V HN 0.915 nan 8.190 nan 0.000 0.461 206 R N -1.502 118.908 120.500 -0.151 0.000 2.241 206 R HA -0.130 4.214 4.340 0.008 0.000 0.224 206 R C 1.712 177.675 176.300 -0.562 0.000 1.101 206 R CA 2.333 58.197 56.100 -0.392 0.000 0.995 206 R CB -0.490 29.464 30.300 -0.577 0.000 0.870 206 R HN 0.541 nan 8.270 nan 0.000 0.463 207 F N -0.688 119.268 119.950 0.010 0.000 2.619 207 F HA 0.221 4.752 4.527 0.007 0.000 0.281 207 F C 2.294 178.096 175.800 0.005 0.000 1.065 207 F CA -0.482 57.532 58.000 0.023 0.000 1.304 207 F CB -0.298 38.763 39.000 0.101 0.000 1.059 207 F HN -0.073 nan 8.300 nan 0.000 0.648 208 c N 0.115 118.831 118.600 0.193 0.000 2.411 208 c HA -0.131 4.444 4.570 0.008 0.000 0.279 208 c C 2.002 176.154 174.090 0.103 0.000 1.288 208 c CA 1.097 57.506 56.329 0.133 0.000 1.764 208 c CB -0.683 41.897 42.510 0.117 0.000 1.974 208 c HN 0.422 nan 8.230 nan 0.000 0.498 209 Q N -0.136 119.703 119.800 0.065 0.000 2.155 209 Q HA 0.267 4.612 4.340 0.008 0.000 0.220 209 Q C 0.149 176.164 176.000 0.025 0.000 0.819 209 Q CA -0.012 55.824 55.803 0.056 0.000 1.032 209 Q CB -0.011 28.745 28.738 0.030 0.000 1.151 209 Q HN 0.816 nan 8.270 nan 0.000 0.487 210 M N -0.372 119.233 119.600 0.008 0.000 2.233 210 M HA 0.323 4.808 4.480 0.008 0.000 0.350 210 M C 0.014 176.310 176.300 -0.007 0.000 1.176 210 M CA -0.253 55.031 55.300 -0.027 0.000 1.150 210 M CB 0.717 33.287 32.600 -0.050 0.000 1.530 210 M HN -0.368 nan 8.290 nan 0.000 0.459 211 K N 2.483 122.873 120.400 -0.017 0.000 2.448 211 K HA 0.211 4.536 4.320 0.008 0.000 0.278 211 K C 1.076 177.660 176.600 -0.026 0.000 1.009 211 K CA 0.997 57.285 56.287 0.001 0.000 0.995 211 K CB 0.254 32.753 32.500 -0.003 0.000 0.917 211 K HN 1.104 nan 8.250 nan 0.000 0.481 212 G N 1.271 110.087 108.800 0.027 0.000 2.199 212 G HA2 -0.294 3.670 3.960 0.008 0.000 0.254 212 G HA3 -0.294 3.670 3.960 0.008 0.000 0.254 212 G C 0.733 175.628 174.900 -0.009 0.000 0.982 212 G CA 0.311 45.435 45.100 0.041 0.000 0.632 212 G HN 0.530 nan 8.290 nan 0.000 0.529 213 L N 0.930 122.127 121.223 -0.042 0.000 1.990 213 L HA 0.027 4.372 4.340 0.008 0.000 0.213 213 L C 2.127 178.898 176.870 -0.165 0.000 1.072 213 L CA 3.085 57.830 54.840 -0.158 0.000 0.755 213 L CB -0.703 41.220 42.059 -0.226 0.000 0.889 213 L HN 0.451 nan 8.230 nan 0.000 0.432 214 H N -0.876 118.232 119.070 0.063 0.000 2.536 214 H HA 0.252 4.813 4.556 0.008 0.000 0.276 214 H C -0.037 175.339 175.328 0.080 0.000 1.019 214 H CA -0.009 56.081 56.048 0.070 0.000 1.159 214 H CB -0.192 29.607 29.762 0.061 0.000 1.373 214 H HN 0.458 nan 8.280 nan 0.000 0.584 215 E N 2.140 122.460 120.200 0.200 0.000 2.079 215 E HA 0.252 4.607 4.350 0.008 0.000 0.252 215 E C -0.243 176.358 176.600 0.002 0.000 0.992 215 E CA -0.530 55.938 56.400 0.113 0.000 0.829 215 E CB 0.380 30.159 29.700 0.131 0.000 1.158 215 E HN 0.457 nan 8.360 nan 0.000 0.435 216 R N 0.975 121.474 120.500 -0.002 0.000 2.690 216 R HA 0.154 4.499 4.340 0.008 0.000 0.269 216 R C 0.547 176.850 176.300 0.005 0.000 1.037 216 R CA -0.856 55.222 56.100 -0.036 0.000 0.877 216 R CB 0.706 30.997 30.300 -0.014 0.000 1.255 216 R HN 0.170 nan 8.270 nan 0.000 0.467 217 Q N 1.104 120.907 119.800 0.005 0.000 1.956 217 Q HA -0.060 4.285 4.340 0.008 0.000 0.208 217 Q C -0.285 175.756 176.000 0.069 0.000 0.998 217 Q CA 1.958 57.779 55.803 0.031 0.000 0.855 217 Q CB -0.103 28.654 28.738 0.032 0.000 0.928 217 Q HN 0.682 nan 8.270 nan 0.000 0.418 218 T N 1.686 116.305 114.554 0.108 0.000 2.729 218 T HA 0.554 4.909 4.350 0.008 0.000 0.296 218 T C -0.681 174.151 174.700 0.220 0.000 0.928 218 T CA -0.051 62.145 62.100 0.161 0.000 1.045 218 T CB 1.210 70.210 68.868 0.219 0.000 0.902 218 T HN 0.422 nan 8.240 nan 0.000 0.500 219 A N 3.632 126.567 122.820 0.191 0.000 2.309 219 A HA 0.616 4.941 4.320 0.008 0.000 0.298 219 A C -1.081 176.689 177.584 0.311 0.000 1.165 219 A CA -0.532 51.652 52.037 0.245 0.000 0.821 219 A CB 0.373 19.491 19.000 0.196 0.000 1.102 219 A HN 0.774 nan 8.150 nan 0.000 0.500 220 Y N 1.853 122.343 120.300 0.317 0.000 2.338 220 Y HA 0.554 5.109 4.550 0.008 0.000 0.328 220 Y C 0.091 176.181 175.900 0.316 0.000 0.965 220 Y CA -0.666 57.637 58.100 0.338 0.000 1.208 220 Y CB 1.640 40.398 38.460 0.496 0.000 1.132 220 Y HN 0.619 nan 8.280 nan 0.000 0.469 221 S N 2.946 118.956 115.700 0.517 0.000 2.513 221 S HA 0.584 5.059 4.470 0.008 0.000 0.299 221 S C 0.506 175.311 174.600 0.342 0.000 1.087 221 S CA 0.183 58.616 58.200 0.389 0.000 1.012 221 S CB 1.009 64.353 63.200 0.240 0.000 1.044 221 S HN 1.390 nan 8.310 nan 0.000 0.485 222 G N 2.690 111.657 108.800 0.279 0.000 2.159 222 G HA2 -0.178 3.787 3.960 0.008 0.000 0.256 222 G HA3 -0.178 3.787 3.960 0.008 0.000 0.256 222 G C 0.614 175.605 174.900 0.152 0.000 0.977 222 G CA 0.088 45.296 45.100 0.180 0.000 0.652 222 G HN 1.239 nan 8.290 nan 0.000 0.531 223 G N 0.018 108.938 108.800 0.200 0.000 2.664 223 G HA2 0.563 4.527 3.960 0.008 0.000 0.242 223 G HA3 0.563 4.527 3.960 0.008 0.000 0.242 223 G C 0.556 175.137 174.900 -0.532 0.000 1.225 223 G CA 1.079 46.051 45.100 -0.214 0.000 0.849 223 G HN 1.731 nan 8.290 nan 0.000 0.581 224 S N 0.641 115.933 115.700 -0.681 0.000 2.621 224 S HA 0.379 4.854 4.470 0.008 0.000 0.302 224 S C 1.270 175.482 174.600 -0.646 0.000 1.093 224 S CA -0.447 57.459 58.200 -0.490 0.000 1.017 224 S CB 1.801 64.849 63.200 -0.254 0.000 1.077 224 S HN 0.539 nan 8.310 nan 0.000 0.517 225 M N 1.390 120.812 119.600 -0.296 0.000 2.144 225 M HA -0.099 4.386 4.480 0.008 0.000 0.260 225 M C 1.953 178.202 176.300 -0.086 0.000 1.067 225 M CA 2.129 57.375 55.300 -0.090 0.000 1.095 225 M CB -0.851 31.797 32.600 0.081 0.000 1.365 225 M HN 0.983 nan 8.290 nan 0.000 0.406 226 E N -0.584 119.545 120.200 -0.117 0.000 2.038 226 E HA -0.235 4.119 4.350 0.008 0.000 0.195 226 E C 1.896 178.434 176.600 -0.103 0.000 1.000 226 E CA 1.547 57.898 56.400 -0.082 0.000 0.803 226 E CB -0.275 29.373 29.700 -0.087 0.000 0.750 226 E HN 0.619 nan 8.360 nan 0.000 0.448 227 A N 0.613 123.307 122.820 -0.210 0.000 1.883 227 A HA -0.189 4.136 4.320 0.008 0.000 0.217 227 A C 1.965 179.441 177.584 -0.179 0.000 1.186 227 A CA 1.601 53.508 52.037 -0.217 0.000 0.624 227 A CB -0.938 17.881 19.000 -0.302 0.000 0.822 227 A HN 0.353 nan 8.150 nan 0.000 0.444 228 F N -0.246 119.531 119.950 -0.289 0.000 2.126 228 F HA -0.159 4.373 4.527 0.007 0.000 0.299 228 F C 2.547 178.287 175.800 -0.099 0.000 1.096 228 F CA 1.162 58.976 58.000 -0.311 0.000 1.255 228 F CB -1.080 37.841 39.000 -0.131 0.000 0.997 228 F HN 0.148 nan 8.300 nan 0.000 0.479 229 M N -0.757 118.954 119.600 0.184 0.000 2.175 229 M HA -0.161 4.324 4.480 0.008 0.000 0.264 229 M C 2.263 178.698 176.300 0.225 0.000 1.063 229 M CA 1.261 56.711 55.300 0.251 0.000 1.119 229 M CB -0.368 32.278 32.600 0.077 0.000 1.377 229 M HN -0.088 nan 8.290 nan 0.000 0.415 230 R N 0.738 121.294 120.500 0.093 0.000 2.096 230 R HA -0.031 4.314 4.340 0.008 0.000 0.235 230 R C 2.062 178.385 176.300 0.038 0.000 1.127 230 R CA 1.241 57.375 56.100 0.057 0.000 0.968 230 R CB -1.151 29.155 30.300 0.010 0.000 0.861 230 R HN 0.441 nan 8.270 nan 0.000 0.440 231 L N 0.065 121.283 121.223 -0.009 0.000 2.027 231 L HA -0.145 4.200 4.340 0.008 0.000 0.206 231 L C 2.481 179.389 176.870 0.064 0.000 1.074 231 L CA 1.002 55.820 54.840 -0.035 0.000 0.745 231 L CB -0.562 41.325 42.059 -0.288 0.000 0.898 231 L HN -0.085 nan 8.230 nan 0.000 0.433 232 V N -0.056 119.926 119.914 0.113 0.000 2.332 232 V HA -0.292 3.833 4.120 0.008 0.000 0.248 232 V C 2.266 178.353 176.094 -0.011 0.000 1.055 232 V CA 1.916 64.269 62.300 0.089 0.000 1.038 232 V CB -0.588 31.308 31.823 0.122 0.000 0.651 232 V HN 0.474 nan 8.190 nan 0.000 0.450 233 E N 0.765 120.982 120.200 0.029 0.000 2.265 233 E HA -0.146 4.209 4.350 0.008 0.000 0.196 233 E C 2.049 178.639 176.600 -0.017 0.000 0.996 233 E CA 1.349 57.745 56.400 -0.006 0.000 0.832 233 E CB -0.180 29.565 29.700 0.075 0.000 0.756 233 E HN 0.764 nan 8.360 nan 0.000 0.491 234 S N -1.021 114.681 115.700 0.003 0.000 2.575 234 S HA 0.239 4.714 4.470 0.008 0.000 0.215 234 S C 1.504 176.099 174.600 -0.010 0.000 0.966 234 S CA 0.129 58.329 58.200 0.000 0.000 0.911 234 S CB 0.634 63.844 63.200 0.016 0.000 0.780 234 S HN 0.342 nan 8.310 nan 0.000 0.514 235 G N 0.863 109.647 108.800 -0.026 0.000 2.157 235 G HA2 -0.223 3.742 3.960 0.008 0.000 0.248 235 G HA3 -0.223 3.742 3.960 0.008 0.000 0.248 235 G C -0.293 174.615 174.900 0.012 0.000 0.979 235 G CA -0.090 44.985 45.100 -0.042 0.000 0.650 235 G HN 0.619 nan 8.290 nan 0.000 0.529 236 Q N 0.125 119.973 119.800 0.080 0.000 2.372 236 Q HA 0.541 4.886 4.340 0.008 0.000 0.259 236 Q C 0.866 177.039 176.000 0.288 0.000 0.993 236 Q CA -0.058 55.849 55.803 0.174 0.000 0.854 236 Q CB 1.699 30.583 28.738 0.243 0.000 1.231 236 Q HN 1.550 nan 8.270 nan 0.000 0.462 237 G N 2.482 111.365 108.800 0.139 0.000 2.645 237 G HA2 -0.251 3.714 3.960 0.008 0.000 0.239 237 G HA3 -0.251 3.714 3.960 0.008 0.000 0.239 237 G C -0.630 174.270 174.900 0.001 0.000 1.331 237 G CA -0.677 44.437 45.100 0.024 0.000 0.890 237 G HN 0.573 nan 8.290 nan 0.000 0.572 238 I N -0.413 120.083 120.570 -0.125 0.000 2.865 238 I HA 0.710 4.884 4.170 0.008 0.000 0.302 238 I C 0.241 176.199 176.117 -0.265 0.000 1.140 238 I CA -0.485 60.702 61.300 -0.188 0.000 1.021 238 I CB 2.596 40.402 38.000 -0.324 0.000 1.233 238 I HN 0.935 nan 8.210 nan 0.000 0.427 239 T N 2.931 117.301 114.554 -0.307 0.000 2.731 239 T HA 0.646 5.001 4.350 0.008 0.000 0.300 239 T C -1.962 172.424 174.700 -0.523 0.000 1.283 239 T CA -0.349 61.501 62.100 -0.417 0.000 1.005 239 T CB 1.168 70.060 68.868 0.040 0.000 1.420 239 T HN 0.195 nan 8.240 nan 0.000 0.503 240 F N 2.321 122.258 119.950 -0.022 0.000 2.482 240 F HA 0.674 5.206 4.527 0.009 0.000 0.331 240 F C 0.332 176.336 175.800 0.339 0.000 1.115 240 F CA -1.284 56.776 58.000 0.101 0.000 0.955 240 F CB 1.354 40.278 39.000 -0.127 0.000 1.136 240 F HN 0.524 nan 8.300 nan 0.000 0.452 241 I N 0.985 121.807 120.570 0.420 0.000 2.693 241 I HA 0.785 4.960 4.170 0.008 0.000 0.303 241 I C -2.922 173.258 176.117 0.105 0.000 1.025 241 I CA -2.840 58.565 61.300 0.175 0.000 1.086 241 I CB 2.301 40.236 38.000 -0.107 0.000 1.268 241 I HN 0.208 nan 8.210 nan 0.000 0.440 242 P HA 0.168 nan 4.420 nan 0.000 0.278 242 P C -0.116 177.041 177.300 -0.239 0.000 1.238 242 P CA -0.260 62.679 63.100 -0.269 0.000 0.794 242 P CB 1.165 32.575 31.700 -0.484 0.000 0.955 243 Q N 2.834 122.541 119.800 -0.156 0.000 2.112 243 Q HA -0.170 4.175 4.340 0.008 0.000 0.206 243 Q C 1.506 177.441 176.000 -0.108 0.000 0.987 243 Q CA 1.976 57.726 55.803 -0.088 0.000 0.858 243 Q CB -1.243 27.465 28.738 -0.049 0.000 0.905 243 Q HN 0.459 nan 8.270 nan 0.000 0.420 244 L N -0.203 120.936 121.223 -0.140 0.000 2.349 244 L HA -0.149 4.196 4.340 0.008 0.000 0.220 244 L C 1.818 178.645 176.870 -0.072 0.000 1.130 244 L CA 1.481 56.262 54.840 -0.098 0.000 0.791 244 L CB -0.514 41.516 42.059 -0.049 0.000 0.918 244 L HN 0.274 nan 8.230 nan 0.000 0.444 245 T N -1.209 113.230 114.554 -0.191 0.000 3.067 245 T HA -0.029 4.325 4.350 0.008 0.000 0.261 245 T C 2.023 176.712 174.700 -0.018 0.000 1.110 245 T CA 0.397 62.459 62.100 -0.063 0.000 1.113 245 T CB 0.142 68.864 68.868 -0.244 0.000 0.917 245 T HN 0.068 nan 8.240 nan 0.000 0.499 246 V N 2.908 122.799 119.914 -0.038 0.000 2.287 246 V HA -0.184 3.941 4.120 0.008 0.000 0.248 246 V C 2.668 178.771 176.094 0.014 0.000 1.053 246 V CA 1.631 63.932 62.300 0.001 0.000 1.027 246 V CB -0.592 31.235 31.823 0.007 0.000 0.646 246 V HN 0.578 nan 8.190 nan 0.000 0.447 247 E N 0.521 120.722 120.200 0.003 0.000 2.338 247 E HA -0.246 4.109 4.350 0.008 0.000 0.197 247 E C 1.857 178.463 176.600 0.010 0.000 1.007 247 E CA 0.951 57.352 56.400 0.002 0.000 0.849 247 E CB -0.438 29.254 29.700 -0.013 0.000 0.774 247 E HN 0.719 nan 8.360 nan 0.000 0.506 248 Q N 0.369 120.182 119.800 0.022 0.000 2.424 248 Q HA 0.189 4.534 4.340 0.008 0.000 0.204 248 Q C 0.606 176.626 176.000 0.034 0.000 0.933 248 Q CA -0.031 55.788 55.803 0.027 0.000 0.929 248 Q CB 0.265 29.032 28.738 0.049 0.000 1.037 248 Q HN 0.245 nan 8.270 nan 0.000 0.511 249 L N 1.500 122.748 121.223 0.042 0.000 2.417 249 L HA 0.128 4.472 4.340 0.008 0.000 0.268 249 L C 0.721 177.627 176.870 0.059 0.000 1.158 249 L CA -0.593 54.285 54.840 0.063 0.000 0.819 249 L CB 0.725 42.837 42.059 0.089 0.000 1.112 249 L HN 0.072 nan 8.230 nan 0.000 0.458 250 S N 1.408 117.149 115.700 0.068 0.000 2.614 250 S HA 0.289 4.763 4.470 0.008 0.000 0.265 250 S C -1.892 172.746 174.600 0.062 0.000 1.303 250 S CA -1.156 57.077 58.200 0.056 0.000 1.000 250 S CB 1.053 64.285 63.200 0.053 0.000 0.935 250 S HN 0.400 nan 8.310 nan 0.000 0.551 251 P HA -0.128 nan 4.420 nan 0.000 0.216 251 P C 1.751 179.086 177.300 0.058 0.000 1.154 251 P CA 1.574 64.701 63.100 0.047 0.000 0.865 251 P CB -0.155 31.566 31.700 0.035 0.000 0.789 252 S N -1.262 114.472 115.700 0.057 0.000 2.383 252 S HA -0.201 4.274 4.470 0.008 0.000 0.227 252 S C 1.977 176.626 174.600 0.081 0.000 1.026 252 S CA 1.223 59.458 58.200 0.060 0.000 0.981 252 S CB -0.696 62.530 63.200 0.044 0.000 0.818 252 S HN 0.171 nan 8.310 nan 0.000 0.472 253 Q N 0.339 120.206 119.800 0.112 0.000 2.079 253 Q HA -0.051 4.294 4.340 0.008 0.000 0.200 253 Q C 2.223 178.353 176.000 0.216 0.000 0.974 253 Q CA 1.219 57.138 55.803 0.193 0.000 0.840 253 Q CB -0.131 28.754 28.738 0.245 0.000 0.898 253 Q HN 0.479 nan 8.270 nan 0.000 0.430 254 K N 0.857 121.350 120.400 0.155 0.000 2.152 254 K HA -0.179 4.146 4.320 0.008 0.000 0.206 254 K C 1.773 178.436 176.600 0.105 0.000 1.048 254 K CA 1.128 57.496 56.287 0.135 0.000 0.933 254 K CB 0.008 32.559 32.500 0.085 0.000 0.721 254 K HN 0.267 nan 8.250 nan 0.000 0.447 255 E N 0.663 120.918 120.200 0.092 0.000 2.209 255 E HA -0.157 4.197 4.350 0.008 0.000 0.196 255 E C 1.617 178.271 176.600 0.089 0.000 0.993 255 E CA 0.764 57.215 56.400 0.085 0.000 0.819 255 E CB -0.030 29.753 29.700 0.138 0.000 0.745 255 E HN 0.308 nan 8.360 nan 0.000 0.477 256 L N 0.613 121.884 121.223 0.079 0.000 2.492 256 L HA 0.043 4.388 4.340 0.008 0.000 0.223 256 L C 0.598 177.459 176.870 -0.014 0.000 1.132 256 L CA -0.125 54.715 54.840 -0.001 0.000 0.850 256 L CB 0.095 41.884 42.059 -0.450 0.000 0.966 256 L HN -0.093 nan 8.230 nan 0.000 0.454 257 V N 2.081 122.050 119.914 0.091 0.000 2.508 257 V HA 0.150 4.275 4.120 0.008 0.000 0.281 257 V C 0.238 176.351 176.094 0.031 0.000 1.041 257 V CA -0.091 62.298 62.300 0.148 0.000 1.016 257 V CB 0.712 32.639 31.823 0.172 0.000 0.984 257 V HN 0.253 nan 8.190 nan 0.000 0.478 258 R N 5.836 126.355 120.500 0.032 0.000 2.483 258 R HA 0.427 4.772 4.340 0.008 0.000 0.303 258 R C -2.800 173.499 176.300 -0.001 0.000 0.987 258 R CA -2.020 54.059 56.100 -0.034 0.000 0.881 258 R CB 2.189 32.426 30.300 -0.104 0.000 1.177 258 R HN 0.413 nan 8.270 nan 0.000 0.451 259 P HA 0.173 nan 4.420 nan 0.000 0.274 259 P C -0.336 177.004 177.300 0.066 0.000 1.256 259 P CA -0.328 62.837 63.100 0.110 0.000 0.795 259 P CB 0.535 32.296 31.700 0.103 0.000 1.038 260 F N -0.440 119.544 119.950 0.057 0.000 2.382 260 F HA 0.393 4.926 4.527 0.009 0.000 0.331 260 F C 1.766 177.590 175.800 0.039 0.000 1.121 260 F CA 0.575 58.606 58.000 0.053 0.000 1.183 260 F CB 0.025 39.053 39.000 0.046 0.000 1.207 260 F HN 0.272 nan 8.300 nan 0.000 0.555 261 G N 2.079 111.001 108.800 0.204 0.000 2.544 261 G HA2 0.291 4.256 3.960 0.008 0.000 0.242 261 G HA3 0.291 4.256 3.960 0.008 0.000 0.242 261 G C -0.326 174.660 174.900 0.144 0.000 1.247 261 G CA -0.817 44.362 45.100 0.131 0.000 0.840 261 G HN 0.511 nan 8.290 nan 0.000 0.578 262 M N 2.286 121.937 119.600 0.085 0.000 2.238 262 M HA 0.166 4.651 4.480 0.008 0.000 0.347 262 M C -1.510 174.812 176.300 0.038 0.000 1.173 262 M CA -1.060 54.276 55.300 0.060 0.000 1.147 262 M CB 0.630 33.251 32.600 0.035 0.000 1.547 262 M HN 0.379 nan 8.290 nan 0.000 0.455 263 P HA 0.271 nan 4.420 nan 0.000 0.279 263 P C -1.227 176.102 177.300 0.048 0.000 1.239 263 P CA -0.237 62.877 63.100 0.023 0.000 0.789 263 P CB 0.636 32.324 31.700 -0.020 0.000 0.933 264 R N 3.237 123.769 120.500 0.053 0.000 2.297 264 R HA 0.350 4.695 4.340 0.008 0.000 0.308 264 R C -2.057 174.221 176.300 -0.037 0.000 1.029 264 R CA -1.822 54.298 56.100 0.035 0.000 0.929 264 R CB 0.499 30.846 30.300 0.078 0.000 1.046 264 R HN 0.429 nan 8.270 nan 0.000 0.461 265 P HA 0.009 nan 4.420 nan 0.000 0.271 265 P C -0.573 176.740 177.300 0.020 0.000 1.220 265 P CA -0.099 62.920 63.100 -0.134 0.000 0.768 265 P CB 1.080 32.517 31.700 -0.438 0.000 0.848 266 V N 1.961 121.909 119.914 0.056 0.000 2.876 266 V HA 0.751 4.876 4.120 0.008 0.000 0.312 266 V C -0.283 175.841 176.094 0.049 0.000 1.085 266 V CA -1.254 61.046 62.300 0.000 0.000 0.945 266 V CB 2.328 34.148 31.823 -0.006 0.000 1.017 266 V HN 0.662 nan 8.190 nan 0.000 0.428 267 R N 2.397 122.824 120.500 -0.122 0.000 2.643 267 R HA 0.744 5.089 4.340 0.008 0.000 0.272 267 R C -0.561 175.718 176.300 -0.036 0.000 0.995 267 R CA -0.592 55.487 56.100 -0.034 0.000 1.032 267 R CB 1.856 32.067 30.300 -0.148 0.000 1.126 267 R HN 0.926 nan 8.270 nan 0.000 0.505 268 E N 1.606 121.771 120.200 -0.058 0.000 2.133 268 E HA 0.313 4.668 4.350 0.008 0.000 0.274 268 E C -1.009 175.388 176.600 -0.339 0.000 0.930 268 E CA -1.073 55.181 56.400 -0.243 0.000 0.770 268 E CB 1.927 31.497 29.700 -0.217 0.000 1.104 268 E HN 0.293 nan 8.360 nan 0.000 0.403 269 V N 4.456 124.022 119.914 -0.580 0.000 2.406 269 V HA 0.362 4.487 4.120 0.008 0.000 0.272 269 V C 0.180 175.990 176.094 -0.474 0.000 1.043 269 V CA -0.398 61.530 62.300 -0.620 0.000 0.915 269 V CB 0.423 31.524 31.823 -1.203 0.000 0.988 269 V HN 0.676 nan 8.190 nan 0.000 0.466 270 R N 3.990 124.326 120.500 -0.274 0.000 2.837 270 R HA 0.649 4.993 4.340 0.008 0.000 0.271 270 R C -1.291 174.944 176.300 -0.109 0.000 0.993 270 R CA -0.954 55.037 56.100 -0.181 0.000 0.931 270 R CB 2.504 32.716 30.300 -0.146 0.000 1.206 270 R HN 0.536 nan 8.270 nan 0.000 0.474 271 L N 1.800 122.980 121.223 -0.072 0.000 2.280 271 L HA 0.605 4.950 4.340 0.008 0.000 0.287 271 L C -0.820 176.015 176.870 -0.057 0.000 1.023 271 L CA -0.393 54.420 54.840 -0.045 0.000 0.819 271 L CB 1.244 43.294 42.059 -0.014 0.000 1.212 271 L HN 0.818 nan 8.230 nan 0.000 0.420 272 A N 5.137 127.917 122.820 -0.067 0.000 2.325 272 A HA 0.806 5.131 4.320 0.008 0.000 0.333 272 A C -0.601 176.917 177.584 -0.110 0.000 1.155 272 A CA -0.346 51.648 52.037 -0.071 0.000 0.814 272 A CB 1.741 20.707 19.000 -0.058 0.000 1.206 272 A HN 0.673 nan 8.150 nan 0.000 0.482 273 V N -0.378 119.470 119.914 -0.111 0.000 3.112 273 V HA 0.675 4.800 4.120 0.008 0.000 0.310 273 V C -0.383 175.663 176.094 -0.080 0.000 1.364 273 V CA -1.337 60.859 62.300 -0.173 0.000 1.058 273 V CB 1.105 32.747 31.823 -0.303 0.000 1.079 273 V HN 0.950 nan 8.190 nan 0.000 0.463 274 R N 0.135 120.602 120.500 -0.054 0.000 2.531 274 R HA 0.366 4.710 4.340 0.008 0.000 0.273 274 R C 1.230 177.567 176.300 0.060 0.000 1.070 274 R CA -0.160 55.952 56.100 0.019 0.000 1.112 274 R CB 0.815 31.143 30.300 0.048 0.000 1.049 274 R HN 0.819 nan 8.270 nan 0.000 0.508 275 Q N 0.936 120.765 119.800 0.049 0.000 2.135 275 Q HA -0.194 4.150 4.340 0.008 0.000 0.204 275 Q C 0.576 176.619 176.000 0.071 0.000 0.981 275 Q CA 1.821 57.655 55.803 0.052 0.000 0.856 275 Q CB 0.037 28.795 28.738 0.034 0.000 0.902 275 Q HN 0.631 nan 8.270 nan 0.000 0.425 276 D N -1.177 119.268 120.400 0.075 0.000 2.319 276 D HA -0.107 4.538 4.640 0.008 0.000 0.230 276 D C -0.188 176.165 176.300 0.089 0.000 1.094 276 D CA -0.323 53.715 54.000 0.063 0.000 0.856 276 D CB -0.645 40.179 40.800 0.039 0.000 0.915 276 D HN 0.114 nan 8.370 nan 0.000 0.517 277 Y N 1.706 122.002 120.300 -0.007 0.000 2.815 277 Y HA 0.058 4.610 4.550 0.004 0.000 0.346 277 Y C 1.109 177.003 175.900 -0.011 0.000 1.267 277 Y CA -0.390 57.704 58.100 -0.010 0.000 1.604 277 Y CB 0.563 39.017 38.460 -0.010 0.000 1.218 277 Y HN -0.079 nan 8.280 nan 0.000 0.527 278 S N 6.686 122.143 115.700 -0.404 0.000 2.685 278 S HA 0.272 4.747 4.470 0.008 0.000 0.240 278 S C 0.346 174.685 174.600 -0.435 0.000 0.967 278 S CA -0.382 57.628 58.200 -0.316 0.000 1.009 278 S CB -0.510 62.579 63.200 -0.184 0.000 0.776 278 S HN 0.735 nan 8.310 nan 0.000 0.467 279 R N 0.715 120.767 120.500 -0.746 0.000 2.886 279 R HA 0.329 4.673 4.340 0.008 0.000 0.306 279 R C 1.012 177.186 176.300 -0.210 0.000 1.300 279 R CA -0.300 55.507 56.100 -0.487 0.000 1.441 279 R CB 0.355 30.320 30.300 -0.558 0.000 1.328 279 R HN 0.196 nan 8.270 nan 0.000 0.629 280 R N 0.852 121.282 120.500 -0.118 0.000 2.127 280 R HA -0.146 4.198 4.340 0.008 0.000 0.238 280 R C 1.436 177.742 176.300 0.010 0.000 1.134 280 R CA 1.632 57.725 56.100 -0.010 0.000 0.975 280 R CB 0.136 30.427 30.300 -0.014 0.000 0.865 280 R HN 0.196 nan 8.270 nan 0.000 0.447 281 K N -0.097 120.294 120.400 -0.015 0.000 2.062 281 K HA -0.109 4.215 4.320 0.008 0.000 0.205 281 K C 1.938 178.546 176.600 0.014 0.000 1.051 281 K CA 0.846 57.132 56.287 -0.002 0.000 0.941 281 K CB -0.164 32.326 32.500 -0.016 0.000 0.719 281 K HN 0.041 nan 8.250 nan 0.000 0.440 282 L N 1.848 123.080 121.223 0.015 0.000 2.027 282 L HA -0.120 4.225 4.340 0.008 0.000 0.206 282 L C 2.449 179.368 176.870 0.081 0.000 1.074 282 L CA 1.559 56.422 54.840 0.037 0.000 0.745 282 L CB -0.446 41.636 42.059 0.038 0.000 0.898 282 L HN 0.041 nan 8.230 nan 0.000 0.433 283 R N -0.332 120.257 120.500 0.148 0.000 2.113 283 R HA -0.284 4.061 4.340 0.008 0.000 0.244 283 R C 2.344 178.693 176.300 0.082 0.000 1.142 283 R CA 2.247 58.441 56.100 0.156 0.000 0.953 283 R CB -0.457 29.980 30.300 0.228 0.000 0.860 283 R HN 0.638 nan 8.270 nan 0.000 0.438 284 E N -0.022 120.216 120.200 0.063 0.000 2.085 284 E HA -0.290 4.065 4.350 0.008 0.000 0.194 284 E C 2.092 178.717 176.600 0.042 0.000 0.994 284 E CA 1.578 58.003 56.400 0.042 0.000 0.801 284 E CB -0.048 29.669 29.700 0.030 0.000 0.743 284 E HN 0.482 nan 8.360 nan 0.000 0.453 285 Q N -0.096 119.731 119.800 0.044 0.000 2.050 285 Q HA -0.173 4.172 4.340 0.008 0.000 0.202 285 Q C 2.311 178.356 176.000 0.074 0.000 0.980 285 Q CA 1.080 56.913 55.803 0.050 0.000 0.840 285 Q CB 0.000 28.761 28.738 0.037 0.000 0.898 285 Q HN 0.328 nan 8.270 nan 0.000 0.424 286 L N 0.817 122.085 121.223 0.075 0.000 1.989 286 L HA -0.236 4.109 4.340 0.008 0.000 0.211 286 L C 2.416 179.361 176.870 0.125 0.000 1.071 286 L CA 1.679 56.587 54.840 0.113 0.000 0.749 286 L CB -1.100 41.004 42.059 0.076 0.000 0.890 286 L HN 0.427 nan 8.230 nan 0.000 0.431 287 I N -0.425 120.192 120.570 0.078 0.000 2.151 287 I HA -0.278 3.897 4.170 0.008 0.000 0.243 287 I C 2.600 178.745 176.117 0.046 0.000 1.080 287 I CA 1.544 62.876 61.300 0.054 0.000 1.339 287 I CB -0.890 37.124 38.000 0.023 0.000 1.039 287 I HN 0.315 nan 8.210 nan 0.000 0.409 288 G N 0.965 109.791 108.800 0.043 0.000 2.446 288 G HA2 -0.204 3.761 3.960 0.008 0.000 0.217 288 G HA3 -0.204 3.761 3.960 0.008 0.000 0.217 288 G C 1.723 176.660 174.900 0.062 0.000 1.168 288 G CA 0.559 45.678 45.100 0.033 0.000 0.771 288 G HN 0.269 nan 8.290 nan 0.000 0.551 289 L N -0.215 121.074 121.223 0.110 0.000 2.056 289 L HA 0.012 4.357 4.340 0.008 0.000 0.207 289 L C 2.937 179.879 176.870 0.120 0.000 1.078 289 L CA 0.540 55.466 54.840 0.144 0.000 0.749 289 L CB -0.340 41.876 42.059 0.261 0.000 0.901 289 L HN 0.196 nan 8.230 nan 0.000 0.433 290 L N -0.763 120.549 121.223 0.148 0.000 2.027 290 L HA -0.188 4.157 4.340 0.008 0.000 0.206 290 L C 2.815 179.736 176.870 0.086 0.000 1.074 290 L CA 1.257 56.168 54.840 0.119 0.000 0.745 290 L CB -0.473 41.690 42.059 0.173 0.000 0.898 290 L HN 0.186 nan 8.230 nan 0.000 0.433 291 R N -0.130 120.416 120.500 0.078 0.000 2.096 291 R HA -0.131 4.214 4.340 0.008 0.000 0.235 291 R C 2.425 178.834 176.300 0.181 0.000 1.127 291 R CA 1.594 57.735 56.100 0.068 0.000 0.968 291 R CB -0.478 29.704 30.300 -0.197 0.000 0.861 291 R HN 0.441 nan 8.270 nan 0.000 0.440 292 S N 0.176 115.932 115.700 0.095 0.000 2.555 292 S HA 0.055 4.529 4.470 0.008 0.000 0.230 292 S C 1.835 176.453 174.600 0.031 0.000 0.978 292 S CA 0.636 58.890 58.200 0.090 0.000 0.934 292 S CB 0.298 63.535 63.200 0.062 0.000 0.766 292 S HN 0.326 nan 8.310 nan 0.000 0.533 293 A N 0.947 123.764 122.820 -0.005 0.000 2.169 293 A HA 0.499 4.823 4.320 0.008 0.000 0.212 293 A C 0.956 178.459 177.584 -0.134 0.000 1.153 293 A CA 0.528 52.516 52.037 -0.082 0.000 0.756 293 A CB -0.374 18.554 19.000 -0.120 0.000 0.813 293 A HN 1.032 nan 8.150 nan 0.000 0.471 294 V N -4.743 115.092 119.914 -0.132 0.000 3.001 294 V HA 0.651 4.776 4.120 0.008 0.000 0.314 294 V C -3.283 172.690 176.094 -0.202 0.000 1.099 294 V CA -3.035 59.130 62.300 -0.225 0.000 0.989 294 V CB 1.298 32.848 31.823 -0.454 0.000 1.040 294 V HN 0.004 nan 8.190 nan 0.000 0.434 295 P HA 0.122 nan 4.420 nan 0.000 0.264 295 P C 1.083 178.140 177.300 -0.406 0.000 1.183 295 P CA 0.722 63.690 63.100 -0.219 0.000 0.763 295 P CB 0.797 32.404 31.700 -0.156 0.000 0.807 296 S N 1.326 116.777 115.700 -0.413 0.000 2.399 296 S HA -0.212 4.263 4.470 0.008 0.000 0.231 296 S C 1.335 175.692 174.600 -0.406 0.000 1.022 296 S CA 1.471 59.284 58.200 -0.646 0.000 0.983 296 S CB -0.887 62.201 63.200 -0.188 0.000 0.803 296 S HN 0.341 nan 8.310 nan 0.000 0.480 297 D N 1.929 122.208 120.400 -0.202 0.000 2.203 297 D HA -0.092 4.552 4.640 0.008 0.000 0.199 297 D C 1.789 178.063 176.300 -0.043 0.000 0.997 297 D CA 1.400 55.349 54.000 -0.085 0.000 0.863 297 D CB -0.402 40.363 40.800 -0.058 0.000 0.928 297 D HN 0.524 nan 8.370 nan 0.000 0.458 298 M N -0.930 118.615 119.600 -0.092 0.000 2.476 298 M HA -0.042 4.443 4.480 0.008 0.000 0.262 298 M C 1.435 177.872 176.300 0.229 0.000 1.079 298 M CA 0.745 56.082 55.300 0.062 0.000 1.104 298 M CB -0.321 32.298 32.600 0.032 0.000 1.409 298 M HN 0.211 nan 8.290 nan 0.000 0.467 299 H N 0.240 119.395 119.070 0.141 0.000 2.491 299 H HA 0.057 4.620 4.556 0.010 0.000 0.290 299 H C 0.190 175.644 175.328 0.211 0.000 1.050 299 H CA 0.464 56.599 56.048 0.145 0.000 1.309 299 H CB 0.217 30.032 29.762 0.088 0.000 1.392 299 H HN 0.263 nan 8.280 nan 0.000 0.554 300 K N 0.855 121.449 120.400 0.323 0.000 2.426 300 K HA 0.227 4.552 4.320 0.008 0.000 0.251 300 K C -1.356 175.324 176.600 0.134 0.000 0.941 300 K CA -1.176 55.270 56.287 0.266 0.000 0.808 300 K CB 2.818 35.408 32.500 0.150 0.000 1.265 300 K HN -0.122 nan 8.250 nan 0.000 0.432 301 L N 3.144 124.307 121.223 -0.100 0.000 2.534 301 L HA -0.002 4.343 4.340 0.008 0.000 0.271 301 L C -0.409 176.386 176.870 -0.125 0.000 1.178 301 L CA 0.758 55.399 54.840 -0.331 0.000 0.907 301 L CB 0.191 41.928 42.059 -0.538 0.000 1.164 301 L HN 0.399 nan 8.230 nan 0.000 0.482 302 Q N 3.489 123.238 119.800 -0.084 0.000 2.259 302 Q HA 0.245 4.590 4.340 0.008 0.000 0.249 302 Q C -0.067 175.911 176.000 -0.038 0.000 0.914 302 Q CA -0.350 55.431 55.803 -0.038 0.000 0.904 302 Q CB 0.898 29.627 28.738 -0.016 0.000 1.213 302 Q HN 0.657 nan 8.270 nan 0.000 0.428 303 T N 1.290 115.831 114.554 -0.022 0.000 2.849 303 T HA 0.195 4.550 4.350 0.008 0.000 0.289 303 T C 1.134 175.830 174.700 -0.007 0.000 1.010 303 T CA 1.278 63.370 62.100 -0.014 0.000 1.161 303 T CB -0.009 68.855 68.868 -0.007 0.000 0.989 303 T HN 0.854 nan 8.240 nan 0.000 0.523 304 G N 2.766 111.565 108.800 -0.002 0.000 2.179 304 G HA2 -0.176 3.789 3.960 0.008 0.000 0.220 304 G HA3 -0.176 3.789 3.960 0.008 0.000 0.220 304 G C -0.115 174.795 174.900 0.017 0.000 0.990 304 G CA -0.360 44.745 45.100 0.009 0.000 0.646 304 G HN 0.692 nan 8.290 nan 0.000 0.517 305 Q N -0.350 119.450 119.800 0.000 0.000 2.309 305 Q HA 0.646 4.991 4.340 0.008 0.000 0.264 305 Q C -0.910 175.102 176.000 0.019 0.000 1.008 305 Q CA -0.817 54.982 55.803 -0.006 0.000 0.853 305 Q CB 1.911 30.613 28.738 -0.059 0.000 1.314 305 Q HN 0.468 nan 8.270 nan 0.000 0.448 306 H N 1.057 120.079 119.070 -0.079 0.000 2.759 306 H HA 0.330 4.891 4.556 0.009 0.000 0.354 306 H C -1.627 173.672 175.328 -0.047 0.000 1.074 306 H CA -0.836 55.169 56.048 -0.071 0.000 1.226 306 H CB 1.066 30.799 29.762 -0.048 0.000 1.648 306 H HN 0.455 nan 8.280 nan 0.000 0.529 307 L N 4.368 125.251 121.223 -0.568 0.000 2.500 307 L HA 0.385 4.730 4.340 0.008 0.000 0.272 307 L C -0.078 176.649 176.870 -0.238 0.000 1.149 307 L CA 0.208 54.868 54.840 -0.300 0.000 0.897 307 L CB -0.491 41.451 42.059 -0.195 0.000 1.178 307 L HN 0.799 nan 8.230 nan 0.000 0.473 308 A N 5.133 127.964 122.820 0.017 0.000 2.522 308 A HA 0.311 4.636 4.320 0.008 0.000 0.256 308 A C -0.236 177.431 177.584 0.140 0.000 1.086 308 A CA 0.186 52.286 52.037 0.105 0.000 0.763 308 A CB -0.472 18.605 19.000 0.129 0.000 1.024 308 A HN 0.948 nan 8.150 nan 0.000 0.502 309 H N 0.000 119.103 119.070 0.054 0.000 2.539 309 H HA 0.000 4.560 4.556 0.007 0.000 0.296 309 H CA 0.000 56.079 56.048 0.051 0.000 1.023 309 H CB 0.000 29.790 29.762 0.047 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496