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 2ptg_1_B DATA FIRST_RESID 93 DATA SEQUENCE PLPVDLRGKT AFVAGVADSN GYGWAICKLL RAAGARVLVG TWPPVYSIFK DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXVFDKIYP LDAVFDTPQD DATA SEQUENCE VPPEVSSNXX YAGVGGFTIS EVAEAVRADV GQIDILVHSL ANGPEVTKPL DATA SEQUENCE LQTSRKGYLA AVSSSSYSFV SLLQHFLPLM KEGGSALALS YIXXXXXXXX DATA SEQUENCE XXXXXXXXXX ALESDCRTLA FEAGRARAVR VNCISAGPLX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX KELESDDVGR AALFLLSPLA RAVTGATLYV DATA SEQUENCE DNGLHAM 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 93 P HA 0.000 nan 4.420 nan 0.000 0.216 93 P C 0.000 177.321 177.300 0.035 0.000 1.155 93 P CA 0.000 63.113 63.100 0.021 0.000 0.800 93 P CB 0.000 31.707 31.700 0.012 0.000 0.726 94 L N 3.092 124.338 121.223 0.039 0.000 2.678 94 L HA 0.365 4.708 4.340 0.006 0.000 0.250 94 L C -2.448 174.458 176.870 0.059 0.000 1.455 94 L CA -1.054 53.827 54.840 0.067 0.000 0.823 94 L CB 1.592 43.690 42.059 0.065 0.000 1.107 94 L HN 0.062 nan 8.230 nan 0.000 0.514 95 P HA 0.162 nan 4.420 nan 0.000 0.276 95 P C -0.586 176.734 177.300 0.033 0.000 1.235 95 P CA -0.069 63.050 63.100 0.033 0.000 0.772 95 P CB 2.178 33.892 31.700 0.024 0.000 0.871 96 V N 3.526 123.456 119.914 0.026 0.000 2.357 96 V HA 0.191 4.314 4.120 0.006 0.000 0.281 96 V C -0.350 175.748 176.094 0.007 0.000 1.015 96 V CA -0.280 62.031 62.300 0.018 0.000 0.827 96 V CB 1.163 33.001 31.823 0.025 0.000 1.018 96 V HN 0.536 nan 8.190 nan 0.000 0.432 97 D N 4.319 124.720 120.400 0.002 0.000 2.453 97 D HA 0.482 5.125 4.640 0.006 0.000 0.238 97 D C 0.066 176.363 176.300 -0.005 0.000 1.088 97 D CA -0.347 53.653 54.000 -0.001 0.000 0.854 97 D CB 1.762 42.562 40.800 0.001 0.000 1.076 97 D HN 0.228 nan 8.370 nan 0.000 0.533 98 L N 3.573 124.793 121.223 -0.006 0.000 2.728 98 L HA 0.342 4.686 4.340 0.006 0.000 0.238 98 L C 2.071 178.939 176.870 -0.004 0.000 1.143 98 L CA 0.076 54.911 54.840 -0.007 0.000 0.937 98 L CB -0.432 41.620 42.059 -0.012 0.000 1.225 98 L HN 0.391 nan 8.230 nan 0.000 0.507 99 R N 0.331 120.829 120.500 -0.003 0.000 2.168 99 R HA -0.224 4.119 4.340 0.006 0.000 0.242 99 R C 1.783 178.085 176.300 0.003 0.000 1.123 99 R CA 1.834 57.934 56.100 -0.001 0.000 0.928 99 R CB -0.844 29.456 30.300 -0.000 0.000 0.873 99 R HN 0.462 nan 8.270 nan 0.000 0.434 100 G N 0.863 109.665 108.800 0.003 0.000 3.061 100 G HA2 -0.058 3.906 3.960 0.006 0.000 0.208 100 G HA3 -0.058 3.906 3.960 0.006 0.000 0.208 100 G C -0.091 174.814 174.900 0.009 0.000 1.175 100 G CA 0.081 45.184 45.100 0.006 0.000 0.812 100 G HN 0.217 nan 8.290 nan 0.000 0.523 101 K N -0.252 120.153 120.400 0.008 0.000 2.281 101 K HA 0.589 4.912 4.320 0.006 0.000 0.242 101 K C -0.679 175.933 176.600 0.019 0.000 0.971 101 K CA -0.641 55.654 56.287 0.012 0.000 0.834 101 K CB 2.016 34.518 32.500 0.005 0.000 1.181 101 K HN 0.065 nan 8.250 nan 0.000 0.435 102 T N -1.676 112.896 114.554 0.030 0.000 2.893 102 T HA 0.764 5.117 4.350 0.006 0.000 0.291 102 T C -1.261 173.469 174.700 0.051 0.000 1.028 102 T CA -0.716 61.412 62.100 0.046 0.000 0.995 102 T CB 1.723 70.631 68.868 0.068 0.000 1.051 102 T HN 0.636 nan 8.240 nan 0.000 0.470 103 A N 2.588 125.439 122.820 0.050 0.000 2.435 103 A HA 0.808 5.131 4.320 0.006 0.000 0.304 103 A C -1.495 176.127 177.584 0.063 0.000 1.064 103 A CA -0.835 51.227 52.037 0.041 0.000 0.727 103 A CB 1.382 20.377 19.000 -0.010 0.000 1.284 103 A HN 0.934 nan 8.150 nan 0.000 0.415 104 F N 2.515 122.402 119.950 -0.105 0.000 2.427 104 F HA 0.597 5.127 4.527 0.005 0.000 0.348 104 F C -0.845 174.824 175.800 -0.218 0.000 1.125 104 F CA -0.586 57.308 58.000 -0.178 0.000 0.989 104 F CB 1.676 40.479 39.000 -0.328 0.000 1.165 104 F HN 0.309 nan 8.300 nan 0.000 0.442 105 V N 6.432 125.908 119.914 -0.729 0.000 2.357 105 V HA 0.708 4.831 4.120 0.006 0.000 0.284 105 V C 0.056 175.753 176.094 -0.661 0.000 1.018 105 V CA -0.640 61.362 62.300 -0.497 0.000 0.841 105 V CB 0.969 32.601 31.823 -0.318 0.000 0.991 105 V HN 0.940 nan 8.190 nan 0.000 0.437 106 A N 3.612 126.186 122.820 -0.410 0.000 2.306 106 A HA 0.871 5.194 4.320 0.006 0.000 0.314 106 A C 1.111 178.622 177.584 -0.121 0.000 1.164 106 A CA 0.452 52.301 52.037 -0.312 0.000 0.822 106 A CB 1.075 19.862 19.000 -0.356 0.000 1.130 106 A HN 1.715 nan 8.150 nan 0.000 0.496 107 G N 0.112 108.896 108.800 -0.026 0.000 2.792 107 G HA2 -0.137 3.826 3.960 0.006 0.000 0.201 107 G HA3 -0.137 3.826 3.960 0.006 0.000 0.201 107 G C 0.379 175.349 174.900 0.117 0.000 1.322 107 G CA -0.081 45.084 45.100 0.109 0.000 0.910 107 G HN 1.814 nan 8.290 nan 0.000 0.535 108 V N 2.243 122.201 119.914 0.072 0.000 3.308 108 V HA 0.092 4.216 4.120 0.006 0.000 0.276 108 V C 1.665 177.885 176.094 0.209 0.000 1.134 108 V CA 2.019 64.395 62.300 0.128 0.000 1.233 108 V CB -0.824 31.020 31.823 0.035 0.000 0.732 108 V HN 1.629 nan 8.190 nan 0.000 0.384 109 A N 4.333 127.293 122.820 0.235 0.000 2.050 109 A HA 0.344 4.668 4.320 0.006 0.000 0.214 109 A C 0.770 178.505 177.584 0.252 0.000 1.577 109 A CA 0.708 52.903 52.037 0.263 0.000 0.752 109 A CB -0.029 19.079 19.000 0.181 0.000 1.220 109 A HN 0.840 nan 8.150 nan 0.000 0.543 110 D N -1.197 119.297 120.400 0.157 0.000 2.539 110 D HA 0.418 5.062 4.640 0.006 0.000 0.276 110 D C 0.897 177.185 176.300 -0.019 0.000 1.206 110 D CA 0.333 54.370 54.000 0.060 0.000 1.081 110 D CB 0.691 41.499 40.800 0.014 0.000 1.142 110 D HN 0.180 nan 8.370 nan 0.000 0.595 111 S N -1.819 113.771 115.700 -0.183 0.000 2.502 111 S HA 0.086 4.559 4.470 0.006 0.000 0.215 111 S C 0.339 174.818 174.600 -0.201 0.000 1.009 111 S CA -0.311 57.623 58.200 -0.444 0.000 0.908 111 S CB -0.564 62.320 63.200 -0.527 0.000 0.801 111 S HN 0.414 nan 8.310 nan 0.000 0.505 112 N N 1.687 120.320 118.700 -0.111 0.000 2.538 112 N HA 0.497 5.240 4.740 0.006 0.000 0.291 112 N C -0.048 175.368 175.510 -0.156 0.000 1.323 112 N CA -0.090 52.904 53.050 -0.094 0.000 0.934 112 N CB 1.046 39.477 38.487 -0.092 0.000 1.255 112 N HN 0.511 nan 8.380 nan 0.000 0.509 113 G N -1.275 107.454 108.800 -0.117 0.000 2.568 113 G HA2 0.260 4.223 3.960 0.006 0.000 0.313 113 G HA3 0.260 4.223 3.960 0.006 0.000 0.313 113 G C -0.138 174.604 174.900 -0.262 0.000 1.227 113 G CA -0.424 44.506 45.100 -0.282 0.000 0.979 113 G HN 0.129 nan 8.290 nan 0.000 0.486 114 Y N 0.644 120.817 120.300 -0.211 0.000 2.293 114 Y HA 0.001 4.555 4.550 0.005 0.000 0.291 114 Y C 2.812 178.665 175.900 -0.079 0.000 1.137 114 Y CA 1.316 59.317 58.100 -0.165 0.000 1.202 114 Y CB -0.520 37.767 38.460 -0.287 0.000 0.990 114 Y HN 0.555 nan 8.280 nan 0.000 0.537 115 G N -0.076 108.771 108.800 0.078 0.000 2.459 115 G HA2 -0.280 3.683 3.960 0.006 0.000 0.217 115 G HA3 -0.280 3.683 3.960 0.006 0.000 0.217 115 G C 1.619 176.559 174.900 0.067 0.000 1.183 115 G CA 0.712 45.855 45.100 0.072 0.000 0.776 115 G HN 0.573 nan 8.290 nan 0.000 0.552 116 W N 1.965 123.256 121.300 -0.014 0.000 2.342 116 W HA -0.115 4.548 4.660 0.005 0.000 0.297 116 W C 2.579 179.105 176.519 0.012 0.000 1.213 116 W CA 1.975 59.326 57.345 0.010 0.000 1.251 116 W CB -0.328 29.151 29.460 0.032 0.000 1.136 116 W HN 0.336 nan 8.180 nan 0.000 0.526 117 A N 1.093 123.974 122.820 0.101 0.000 1.865 117 A HA -0.244 4.079 4.320 0.006 0.000 0.217 117 A C 2.043 179.586 177.584 -0.068 0.000 1.191 117 A CA 2.299 54.358 52.037 0.037 0.000 0.623 117 A CB -1.279 17.775 19.000 0.089 0.000 0.826 117 A HN 0.321 nan 8.150 nan 0.000 0.444 118 I N -0.565 119.974 120.570 -0.053 0.000 2.335 118 I HA -0.340 3.833 4.170 0.006 0.000 0.251 118 I C 2.539 178.568 176.117 -0.146 0.000 1.129 118 I CA 1.038 62.293 61.300 -0.075 0.000 1.402 118 I CB -0.554 37.416 38.000 -0.051 0.000 1.069 118 I HN 0.415 nan 8.210 nan 0.000 0.424 119 C N 0.973 120.125 119.300 -0.248 0.000 2.413 119 C HA -0.175 4.288 4.460 0.006 0.000 0.277 119 C C 2.809 177.621 174.990 -0.296 0.000 1.228 119 C CA 0.984 59.812 59.018 -0.317 0.000 1.731 119 C CB -0.893 26.534 27.740 -0.522 0.000 2.042 119 C HN 0.440 nan 8.230 nan 0.000 0.468 120 K N 0.287 120.469 120.400 -0.365 0.000 2.009 120 K HA -0.135 4.188 4.320 0.006 0.000 0.210 120 K C 1.983 178.509 176.600 -0.123 0.000 1.049 120 K CA 1.142 57.289 56.287 -0.232 0.000 0.929 120 K CB -0.346 32.048 32.500 -0.177 0.000 0.714 120 K HN 0.326 nan 8.250 nan 0.000 0.440 121 L N 1.044 122.210 121.223 -0.095 0.000 2.013 121 L HA -0.213 4.130 4.340 0.006 0.000 0.212 121 L C 2.397 179.237 176.870 -0.050 0.000 1.073 121 L CA 1.725 56.535 54.840 -0.050 0.000 0.753 121 L CB -1.153 40.889 42.059 -0.029 0.000 0.890 121 L HN 0.249 nan 8.230 nan 0.000 0.432 122 L N -0.883 120.299 121.223 -0.067 0.000 2.017 122 L HA -0.223 4.121 4.340 0.006 0.000 0.208 122 L C 2.794 179.632 176.870 -0.053 0.000 1.073 122 L CA 1.037 55.843 54.840 -0.056 0.000 0.745 122 L CB -0.523 41.497 42.059 -0.065 0.000 0.894 122 L HN 0.200 nan 8.230 nan 0.000 0.432 123 R N 0.755 121.210 120.500 -0.075 0.000 2.083 123 R HA -0.174 4.169 4.340 0.006 0.000 0.237 123 R C 2.217 178.488 176.300 -0.048 0.000 1.137 123 R CA 1.849 57.909 56.100 -0.066 0.000 0.951 123 R CB -0.843 29.398 30.300 -0.098 0.000 0.851 123 R HN 0.326 nan 8.270 nan 0.000 0.434 124 A N 0.278 123.070 122.820 -0.048 0.000 1.917 124 A HA -0.107 4.217 4.320 0.006 0.000 0.219 124 A C 2.238 179.810 177.584 -0.019 0.000 1.182 124 A CA 1.955 53.974 52.037 -0.029 0.000 0.633 124 A CB -1.117 17.869 19.000 -0.024 0.000 0.819 124 A HN 0.509 nan 8.150 nan 0.000 0.448 125 A N -2.031 120.777 122.820 -0.019 0.000 2.255 125 A HA 0.391 4.714 4.320 0.006 0.000 0.206 125 A C 1.837 179.414 177.584 -0.011 0.000 1.193 125 A CA 1.253 53.283 52.037 -0.011 0.000 0.794 125 A CB -1.091 17.903 19.000 -0.009 0.000 0.794 125 A HN 1.977 nan 8.150 nan 0.000 0.481 126 G N -2.148 106.642 108.800 -0.016 0.000 2.194 126 G HA2 0.068 4.032 3.960 0.006 0.000 0.236 126 G HA3 0.068 4.032 3.960 0.006 0.000 0.236 126 G C 0.576 175.470 174.900 -0.011 0.000 0.987 126 G CA 0.273 45.366 45.100 -0.012 0.000 0.635 126 G HN 1.616 nan 8.290 nan 0.000 0.520 127 A N 0.158 122.970 122.820 -0.014 0.000 2.448 127 A HA 0.611 4.934 4.320 0.006 0.000 0.239 127 A C 0.820 178.401 177.584 -0.005 0.000 1.080 127 A CA 0.723 52.755 52.037 -0.008 0.000 0.779 127 A CB 0.227 19.219 19.000 -0.013 0.000 1.026 127 A HN 0.747 nan 8.150 nan 0.000 0.499 128 R N 1.254 121.761 120.500 0.011 0.000 2.221 128 R HA 0.460 4.804 4.340 0.006 0.000 0.327 128 R C -1.539 174.781 176.300 0.033 0.000 1.033 128 R CA -0.245 55.871 56.100 0.026 0.000 0.887 128 R CB 0.489 30.814 30.300 0.043 0.000 1.057 128 R HN 0.449 nan 8.270 nan 0.000 0.455 129 V N 7.287 127.220 119.914 0.032 0.000 2.347 129 V HA 0.303 4.426 4.120 0.006 0.000 0.280 129 V C 0.053 176.194 176.094 0.077 0.000 1.021 129 V CA -0.648 61.666 62.300 0.023 0.000 0.847 129 V CB 1.422 33.229 31.823 -0.028 0.000 0.990 129 V HN 0.664 nan 8.190 nan 0.000 0.444 130 L N 5.751 127.012 121.223 0.064 0.000 2.295 130 L HA 0.654 4.998 4.340 0.006 0.000 0.285 130 L C -0.503 176.235 176.870 -0.220 0.000 1.035 130 L CA -0.650 54.273 54.840 0.139 0.000 0.806 130 L CB 1.829 44.125 42.059 0.395 0.000 1.214 130 L HN 0.325 nan 8.230 nan 0.000 0.426 131 V N 1.613 121.392 119.914 -0.226 0.000 2.555 131 V HA 0.603 4.726 4.120 0.006 0.000 0.302 131 V C 0.361 176.219 176.094 -0.393 0.000 1.038 131 V CA -0.531 61.445 62.300 -0.539 0.000 0.887 131 V CB 1.914 33.326 31.823 -0.685 0.000 0.991 131 V HN 0.871 nan 8.190 nan 0.000 0.434 132 G N 2.321 110.768 108.800 -0.587 0.000 2.468 132 G HA2 0.591 4.554 3.960 0.006 0.000 0.315 132 G HA3 0.591 4.554 3.960 0.006 0.000 0.315 132 G C -0.345 174.528 174.900 -0.044 0.000 1.203 132 G CA -0.252 44.791 45.100 -0.094 0.000 0.962 132 G HN 0.608 nan 8.290 nan 0.000 0.476 133 T N 1.646 116.234 114.554 0.056 0.000 2.888 133 T HA 0.276 4.630 4.350 0.006 0.000 0.284 133 T C -0.487 174.355 174.700 0.237 0.000 1.017 133 T CA -0.532 61.655 62.100 0.146 0.000 1.022 133 T CB 1.618 70.585 68.868 0.164 0.000 1.013 133 T HN 0.543 nan 8.240 nan 0.000 0.465 134 W N 6.124 127.472 121.300 0.080 0.000 2.476 134 W HA 0.091 4.756 4.660 0.009 0.000 0.338 134 W C -1.684 174.813 176.519 -0.035 0.000 1.328 134 W CA -1.633 55.732 57.345 0.034 0.000 1.300 134 W CB 0.033 29.538 29.460 0.075 0.000 1.252 134 W HN 0.495 nan 8.180 nan 0.000 0.568 135 P HA -0.316 nan 4.420 nan 0.000 0.221 135 P C -1.218 175.714 177.300 -0.613 0.000 1.160 135 P CA 3.403 66.076 63.100 -0.713 0.000 0.933 135 P CB -1.136 29.689 31.700 -1.459 0.000 0.793 136 P HA -0.151 nan 4.420 nan 0.000 0.210 136 P C 1.990 179.085 177.300 -0.341 0.000 1.185 136 P CA 1.188 63.846 63.100 -0.737 0.000 0.924 136 P CB -0.762 30.166 31.700 -1.286 0.000 0.786 137 V N -1.218 118.560 119.914 -0.227 0.000 2.794 137 V HA -0.262 3.862 4.120 0.006 0.000 0.260 137 V C 2.089 178.294 176.094 0.184 0.000 1.103 137 V CA 1.644 63.980 62.300 0.060 0.000 1.125 137 V CB -1.471 30.541 31.823 0.316 0.000 0.702 137 V HN 0.106 nan 8.190 nan 0.000 0.494 138 Y N 0.937 121.262 120.300 0.042 0.000 2.263 138 Y HA -0.086 4.466 4.550 0.004 0.000 0.292 138 Y C 2.552 178.504 175.900 0.085 0.000 1.130 138 Y CA 1.896 60.074 58.100 0.130 0.000 1.179 138 Y CB -0.325 38.139 38.460 0.008 0.000 0.998 138 Y HN 0.321 nan 8.280 nan 0.000 0.532 139 S N 0.455 116.108 115.700 -0.078 0.000 2.423 139 S HA -0.123 4.350 4.470 0.006 0.000 0.231 139 S C 1.676 176.167 174.600 -0.182 0.000 1.014 139 S CA 1.502 59.594 58.200 -0.179 0.000 0.965 139 S CB -0.334 62.827 63.200 -0.065 0.000 0.785 139 S HN 0.399 nan 8.310 nan 0.000 0.495 140 I N 0.431 120.900 120.570 -0.167 0.000 2.500 140 I HA 0.024 4.197 4.170 0.006 0.000 0.252 140 I C 1.665 177.646 176.117 -0.226 0.000 1.142 140 I CA 0.987 62.158 61.300 -0.215 0.000 1.451 140 I CB -0.556 37.270 38.000 -0.290 0.000 1.093 140 I HN 0.205 nan 8.210 nan 0.000 0.430 141 F N 0.637 120.517 119.950 -0.116 0.000 2.206 141 F HA -0.104 4.426 4.527 0.004 0.000 0.298 141 F C 2.352 178.090 175.800 -0.103 0.000 1.090 141 F CA 0.959 58.933 58.000 -0.042 0.000 1.323 141 F CB -0.269 38.743 39.000 0.019 0.000 1.028 141 F HN -0.108 nan 8.300 nan 0.000 0.492 142 K N 0.750 121.076 120.400 -0.124 0.000 2.589 142 K HA -0.135 4.188 4.320 0.006 0.000 0.195 142 K C 0.031 176.584 176.600 -0.077 0.000 1.040 142 K CA 0.802 56.970 56.287 -0.199 0.000 0.950 142 K CB 0.057 32.292 32.500 -0.441 0.000 0.781 142 K HN 0.215 nan 8.250 nan 0.000 0.486 177 F N 1.948 121.778 119.950 -0.200 0.000 2.399 177 F HA 0.602 5.132 4.527 0.006 0.000 0.342 177 F C 0.808 176.570 175.800 -0.064 0.000 1.106 177 F CA -0.350 57.562 58.000 -0.147 0.000 1.196 177 F CB 0.120 39.012 39.000 -0.181 0.000 1.163 177 F HN 0.276 nan 8.300 nan 0.000 0.547 178 D N 0.728 121.209 120.400 0.136 0.000 2.348 178 D HA 0.030 4.674 4.640 0.006 0.000 0.211 178 D C 0.150 176.554 176.300 0.173 0.000 0.998 178 D CA 0.833 54.886 54.000 0.087 0.000 0.873 178 D CB 0.269 41.110 40.800 0.069 0.000 0.925 178 D HN 0.466 nan 8.370 nan 0.000 0.524 179 K N 0.445 121.036 120.400 0.318 0.000 2.598 179 K HA 0.397 4.720 4.320 0.006 0.000 0.271 179 K C -2.237 174.472 176.600 0.183 0.000 0.947 179 K CA -0.606 55.817 56.287 0.227 0.000 0.854 179 K CB 1.767 34.362 32.500 0.159 0.000 1.401 179 K HN -0.056 nan 8.250 nan 0.000 0.415 180 I N 3.439 124.000 120.570 -0.015 0.000 2.730 180 I HA 0.637 4.810 4.170 0.006 0.000 0.298 180 I C -1.592 174.481 176.117 -0.074 0.000 1.089 180 I CA -0.850 60.388 61.300 -0.105 0.000 1.041 180 I CB 1.258 39.067 38.000 -0.317 0.000 1.235 180 I HN 0.715 nan 8.210 nan 0.000 0.423 181 Y N 5.858 126.235 120.300 0.129 0.000 2.512 181 Y HA 0.568 5.121 4.550 0.004 0.000 0.348 181 Y C -2.457 173.354 175.900 -0.149 0.000 0.990 181 Y CA -2.807 55.329 58.100 0.060 0.000 1.033 181 Y CB 1.557 40.117 38.460 0.167 0.000 1.259 181 Y HN 0.328 nan 8.280 nan 0.000 0.461 182 P HA 0.297 nan 4.420 nan 0.000 0.282 182 P C -1.178 176.110 177.300 -0.019 0.000 1.262 182 P CA -0.109 62.694 63.100 -0.496 0.000 0.773 182 P CB 1.741 32.886 31.700 -0.924 0.000 0.879 183 L N 3.114 124.393 121.223 0.094 0.000 2.516 183 L HA 0.503 4.846 4.340 0.006 0.000 0.267 183 L C -1.433 175.613 176.870 0.293 0.000 0.957 183 L CA -0.186 54.794 54.840 0.233 0.000 0.860 183 L CB 2.110 44.325 42.059 0.259 0.000 1.265 183 L HN 0.170 nan 8.230 nan 0.000 0.403 184 D N 4.178 124.835 120.400 0.428 0.000 2.458 184 D HA 0.390 5.033 4.640 0.006 0.000 0.258 184 D C 0.838 177.378 176.300 0.400 0.000 1.134 184 D CA 0.228 54.529 54.000 0.501 0.000 0.915 184 D CB 1.937 43.196 40.800 0.765 0.000 1.028 184 D HN 0.791 nan 8.370 nan 0.000 0.508 185 A N 2.873 125.853 122.820 0.267 0.000 2.272 185 A HA -0.104 4.220 4.320 0.006 0.000 0.213 185 A C 1.879 179.559 177.584 0.160 0.000 1.183 185 A CA 0.650 52.812 52.037 0.208 0.000 0.719 185 A CB 0.004 19.134 19.000 0.218 0.000 0.771 185 A HN 0.442 nan 8.150 nan 0.000 0.484 186 V N -1.277 118.670 119.914 0.055 0.000 3.541 186 V HA 0.168 4.292 4.120 0.006 0.000 0.267 186 V C -0.240 175.702 176.094 -0.252 0.000 1.213 186 V CA 0.452 62.671 62.300 -0.134 0.000 1.149 186 V CB -0.562 31.083 31.823 -0.296 0.000 0.822 186 V HN 0.398 nan 8.190 nan 0.000 0.462 187 F N 0.288 120.359 119.950 0.201 0.000 2.436 187 F HA 0.467 5.002 4.527 0.014 0.000 0.340 187 F C 1.051 176.890 175.800 0.063 0.000 1.113 187 F CA -1.166 56.924 58.000 0.150 0.000 1.022 187 F CB 1.347 40.471 39.000 0.207 0.000 1.128 187 F HN -0.012 nan 8.300 nan 0.000 0.466 188 D N 0.361 120.885 120.400 0.208 0.000 2.369 188 D HA 0.052 4.696 4.640 0.006 0.000 0.231 188 D C 0.525 176.812 176.300 -0.021 0.000 0.967 188 D CA 1.124 55.144 54.000 0.033 0.000 0.905 188 D CB 0.283 41.133 40.800 0.083 0.000 1.044 188 D HN 0.511 nan 8.370 nan 0.000 0.487 189 T N -1.424 113.150 114.554 0.033 0.000 2.901 189 T HA 0.345 4.699 4.350 0.006 0.000 0.293 189 T C -2.326 172.336 174.700 -0.063 0.000 1.084 189 T CA -1.747 60.339 62.100 -0.024 0.000 1.008 189 T CB 2.297 71.168 68.868 0.004 0.000 1.170 189 T HN -0.359 nan 8.240 nan 0.000 0.509 190 P HA -0.208 nan 4.420 nan 0.000 0.215 190 P C 1.864 179.089 177.300 -0.124 0.000 1.157 190 P CA 1.216 64.204 63.100 -0.186 0.000 0.874 190 P CB -0.030 31.576 31.700 -0.157 0.000 0.790 191 Q N -0.840 118.924 119.800 -0.060 0.000 2.515 191 Q HA -0.178 4.165 4.340 0.006 0.000 0.215 191 Q C 0.536 176.538 176.000 0.004 0.000 0.983 191 Q CA 1.369 57.156 55.803 -0.026 0.000 0.905 191 Q CB -1.002 27.732 28.738 -0.006 0.000 0.961 191 Q HN 0.351 nan 8.270 nan 0.000 0.503 192 D N 0.760 121.175 120.400 0.026 0.000 2.346 192 D HA 0.071 4.714 4.640 0.006 0.000 0.206 192 D C 0.168 176.527 176.300 0.098 0.000 1.001 192 D CA 0.109 54.196 54.000 0.145 0.000 0.871 192 D CB 0.541 41.520 40.800 0.298 0.000 0.943 192 D HN 0.032 nan 8.370 nan 0.000 0.518 193 V N 4.905 124.693 119.914 -0.210 0.000 2.405 193 V HA 0.146 4.270 4.120 0.006 0.000 0.264 193 V C -1.891 174.091 176.094 -0.187 0.000 1.048 193 V CA -1.261 60.732 62.300 -0.511 0.000 0.966 193 V CB 0.652 32.144 31.823 -0.553 0.000 1.015 193 V HN 0.008 nan 8.190 nan 0.000 0.477 194 P HA 0.173 nan 4.420 nan 0.000 0.271 194 P C -1.958 175.323 177.300 -0.033 0.000 1.218 194 P CA -1.576 61.518 63.100 -0.010 0.000 0.780 194 P CB 0.708 32.440 31.700 0.054 0.000 0.901 195 P HA -0.221 nan 4.420 nan 0.000 0.217 195 P C 1.251 178.540 177.300 -0.017 0.000 1.148 195 P CA 1.764 64.855 63.100 -0.014 0.000 0.834 195 P CB -0.039 31.658 31.700 -0.005 0.000 0.783 196 E N -0.144 120.045 120.200 -0.018 0.000 2.150 196 E HA -0.074 4.279 4.350 0.006 0.000 0.193 196 E C 1.748 178.304 176.600 -0.074 0.000 0.985 196 E CA 0.949 57.332 56.400 -0.028 0.000 0.814 196 E CB -0.854 28.838 29.700 -0.012 0.000 0.752 196 E HN 0.096 nan 8.360 nan 0.000 0.466 197 V N 1.037 120.889 119.914 -0.103 0.000 2.725 197 V HA -0.122 4.001 4.120 0.006 0.000 0.247 197 V C 2.235 178.248 176.094 -0.136 0.000 1.058 197 V CA 1.248 63.399 62.300 -0.249 0.000 1.080 197 V CB 0.104 31.775 31.823 -0.253 0.000 0.713 197 V HN 0.242 nan 8.190 nan 0.000 0.465 198 S N 0.274 115.965 115.700 -0.016 0.000 2.380 198 S HA -0.171 4.303 4.470 0.006 0.000 0.217 198 S C 1.418 176.063 174.600 0.075 0.000 1.036 198 S CA 1.646 59.893 58.200 0.078 0.000 1.050 198 S CB -0.369 62.846 63.200 0.026 0.000 1.016 198 S HN 0.504 nan 8.310 nan 0.000 0.419 199 S N 2.390 118.106 115.700 0.027 0.000 2.498 199 S HA 0.411 4.885 4.470 0.006 0.000 0.314 199 S C -0.371 174.235 174.600 0.010 0.000 1.141 199 S CA -0.411 57.804 58.200 0.025 0.000 1.087 199 S CB -0.965 62.243 63.200 0.013 0.000 1.178 199 S HN 0.453 nan 8.310 nan 0.000 0.533 204 A N 0.597 123.484 122.820 0.111 0.000 2.388 204 A HA 0.514 4.837 4.320 0.006 0.000 0.257 204 A C 1.594 179.222 177.584 0.074 0.000 1.095 204 A CA 0.616 52.709 52.037 0.094 0.000 0.791 204 A CB -0.364 18.676 19.000 0.066 0.000 1.029 204 A HN 1.219 nan 8.150 nan 0.000 0.489 205 G N 0.545 109.393 108.800 0.080 0.000 2.233 205 G HA2 -0.225 3.738 3.960 0.006 0.000 0.270 205 G HA3 -0.225 3.738 3.960 0.006 0.000 0.270 205 G C 0.810 175.764 174.900 0.090 0.000 1.011 205 G CA 1.359 46.503 45.100 0.072 0.000 0.762 205 G HN 2.091 nan 8.290 nan 0.000 0.511 206 V N -2.916 117.058 119.914 0.099 0.000 2.825 206 V HA 0.616 4.739 4.120 0.006 0.000 0.246 206 V C 1.603 177.742 176.094 0.074 0.000 1.068 206 V CA 1.037 63.395 62.300 0.098 0.000 1.088 206 V CB -0.262 31.559 31.823 -0.004 0.000 0.733 206 V HN 2.328 nan 8.190 nan 0.000 0.468 207 G N 0.084 108.943 108.800 0.098 0.000 3.402 207 G HA2 0.362 4.325 3.960 0.006 0.000 0.686 207 G HA3 0.362 4.325 3.960 0.006 0.000 0.686 207 G C 0.358 175.287 174.900 0.049 0.000 0.983 207 G CA -0.379 44.759 45.100 0.064 0.000 0.821 207 G HN 2.022 nan 8.290 nan 0.000 0.500 208 G N 1.426 110.214 108.800 -0.020 0.000 2.580 208 G HA2 0.164 4.127 3.960 0.006 0.000 0.289 208 G HA3 0.164 4.127 3.960 0.006 0.000 0.289 208 G C 0.658 175.515 174.900 -0.072 0.000 0.118 208 G CA 0.928 45.949 45.100 -0.131 0.000 1.158 208 G HN 2.219 nan 8.290 nan 0.000 0.544 209 F N 0.606 120.536 119.950 -0.034 0.000 2.682 209 F HA 0.342 4.868 4.527 -0.001 0.000 0.308 209 F C 1.397 177.231 175.800 0.056 0.000 1.093 209 F CA -0.253 57.734 58.000 -0.022 0.000 1.244 209 F CB -0.711 38.243 39.000 -0.077 0.000 1.052 209 F HN 0.484 nan 8.300 nan 0.000 0.573 210 T N -1.151 113.274 114.554 -0.215 0.000 2.802 210 T HA 0.238 4.591 4.350 0.006 0.000 0.305 210 T C 1.376 176.066 174.700 -0.017 0.000 1.053 210 T CA -0.391 61.688 62.100 -0.035 0.000 1.058 210 T CB 1.100 69.890 68.868 -0.130 0.000 0.988 210 T HN 0.285 nan 8.240 nan 0.000 0.539 211 I N 1.257 121.810 120.570 -0.030 0.000 2.286 211 I HA -0.209 3.965 4.170 0.006 0.000 0.248 211 I C 2.950 178.898 176.117 -0.281 0.000 1.115 211 I CA 1.725 62.949 61.300 -0.127 0.000 1.392 211 I CB -0.577 37.302 38.000 -0.201 0.000 1.065 211 I HN 0.900 nan 8.210 nan 0.000 0.418 212 S N 0.448 115.951 115.700 -0.329 0.000 2.368 212 S HA -0.180 4.294 4.470 0.006 0.000 0.224 212 S C 1.772 176.275 174.600 -0.162 0.000 1.029 212 S CA 0.997 59.073 58.200 -0.206 0.000 0.988 212 S CB -0.503 62.655 63.200 -0.071 0.000 0.838 212 S HN 0.488 nan 8.310 nan 0.000 0.462 213 E N 0.720 120.834 120.200 -0.143 0.000 2.106 213 E HA -0.057 4.296 4.350 0.006 0.000 0.192 213 E C 2.242 178.768 176.600 -0.123 0.000 0.984 213 E CA 1.088 57.416 56.400 -0.120 0.000 0.806 213 E CB -0.364 29.267 29.700 -0.116 0.000 0.750 213 E HN 0.419 nan 8.360 nan 0.000 0.458 214 V N 1.043 120.879 119.914 -0.128 0.000 2.358 214 V HA -0.186 3.938 4.120 0.006 0.000 0.246 214 V C 2.163 178.032 176.094 -0.374 0.000 1.047 214 V CA 1.993 64.197 62.300 -0.161 0.000 1.035 214 V CB -0.280 31.503 31.823 -0.068 0.000 0.658 214 V HN 0.294 nan 8.190 nan 0.000 0.452 215 A N -0.502 122.007 122.820 -0.519 0.000 1.940 215 A HA -0.206 4.118 4.320 0.006 0.000 0.219 215 A C 2.117 179.372 177.584 -0.548 0.000 1.176 215 A CA 1.856 53.317 52.037 -0.959 0.000 0.631 215 A CB -0.568 17.782 19.000 -1.083 0.000 0.814 215 A HN 0.641 nan 8.150 nan 0.000 0.446 216 E N -0.104 119.902 120.200 -0.323 0.000 2.051 216 E HA -0.141 4.212 4.350 0.006 0.000 0.192 216 E C 2.405 178.919 176.600 -0.143 0.000 0.991 216 E CA 1.291 57.574 56.400 -0.196 0.000 0.799 216 E CB -0.640 28.985 29.700 -0.125 0.000 0.748 216 E HN 0.575 nan 8.360 nan 0.000 0.449 217 A N 1.038 123.792 122.820 -0.110 0.000 1.933 217 A HA -0.133 4.190 4.320 0.006 0.000 0.218 217 A C 2.618 180.211 177.584 0.015 0.000 1.175 217 A CA 1.420 53.469 52.037 0.020 0.000 0.628 217 A CB -0.635 18.472 19.000 0.178 0.000 0.814 217 A HN 0.132 nan 8.150 nan 0.000 0.444 218 V N 0.123 119.918 119.914 -0.197 0.000 2.343 218 V HA -0.250 3.874 4.120 0.006 0.000 0.247 218 V C 2.649 178.705 176.094 -0.063 0.000 1.051 218 V CA 2.225 64.430 62.300 -0.158 0.000 1.036 218 V CB -0.809 30.835 31.823 -0.298 0.000 0.654 218 V HN 0.688 nan 8.190 nan 0.000 0.451 219 R N 0.324 120.744 120.500 -0.133 0.000 2.081 219 R HA -0.175 4.168 4.340 0.006 0.000 0.235 219 R C 2.263 178.542 176.300 -0.034 0.000 1.131 219 R CA 1.751 57.796 56.100 -0.092 0.000 0.960 219 R CB -0.403 29.817 30.300 -0.134 0.000 0.856 219 R HN 0.482 nan 8.270 nan 0.000 0.436 220 A N 1.226 124.034 122.820 -0.020 0.000 1.898 220 A HA -0.156 4.168 4.320 0.006 0.000 0.216 220 A C 1.576 179.184 177.584 0.040 0.000 1.181 220 A CA 1.782 53.824 52.037 0.009 0.000 0.620 220 A CB -0.378 18.632 19.000 0.017 0.000 0.819 220 A HN 0.423 nan 8.150 nan 0.000 0.442 221 D N -0.746 119.701 120.400 0.077 0.000 2.183 221 D HA -0.058 4.585 4.640 0.006 0.000 0.203 221 D C 1.759 178.114 176.300 0.092 0.000 0.969 221 D CA 1.981 56.046 54.000 0.108 0.000 0.842 221 D CB -0.046 40.873 40.800 0.198 0.000 0.957 221 D HN 0.583 nan 8.370 nan 0.000 0.484 222 V N -5.108 114.852 119.914 0.078 0.000 3.426 222 V HA 0.530 4.653 4.120 0.006 0.000 0.279 222 V C 1.589 177.705 176.094 0.038 0.000 1.544 222 V CA 0.795 63.135 62.300 0.067 0.000 1.017 222 V CB 0.559 32.437 31.823 0.093 0.000 0.821 222 V HN 0.197 nan 8.190 nan 0.000 0.432 223 G N 0.198 109.009 108.800 0.018 0.000 2.480 223 G HA2 -0.334 3.630 3.960 0.006 0.000 0.246 223 G HA3 -0.334 3.630 3.960 0.006 0.000 0.246 223 G C 0.217 175.113 174.900 -0.007 0.000 1.073 223 G CA 0.972 46.071 45.100 -0.003 0.000 0.643 223 G HN 0.872 nan 8.290 nan 0.000 0.525 224 Q N -0.219 119.589 119.800 0.014 0.000 2.386 224 Q HA 0.587 4.931 4.340 0.006 0.000 0.274 224 Q C -0.698 175.330 176.000 0.045 0.000 1.011 224 Q CA -0.520 55.295 55.803 0.020 0.000 0.867 224 Q CB 2.378 31.122 28.738 0.010 0.000 1.409 224 Q HN 0.778 nan 8.270 nan 0.000 0.395 225 I N -1.590 119.017 120.570 0.061 0.000 2.846 225 I HA 0.591 4.764 4.170 0.006 0.000 0.307 225 I C -0.675 175.473 176.117 0.053 0.000 1.053 225 I CA -0.630 60.715 61.300 0.076 0.000 1.050 225 I CB 2.178 40.252 38.000 0.124 0.000 1.239 225 I HN 0.528 nan 8.210 nan 0.000 0.439 226 D N 2.661 123.086 120.400 0.042 0.000 2.388 226 D HA 0.383 5.026 4.640 0.006 0.000 0.208 226 D C -0.098 176.214 176.300 0.020 0.000 1.035 226 D CA 0.566 54.580 54.000 0.023 0.000 0.875 226 D CB 0.671 41.479 40.800 0.013 0.000 0.984 226 D HN 0.385 nan 8.370 nan 0.000 0.508 227 I N 0.964 121.551 120.570 0.028 0.000 2.619 227 I HA 0.343 4.517 4.170 0.006 0.000 0.292 227 I C -1.619 174.512 176.117 0.024 0.000 1.100 227 I CA -1.084 60.227 61.300 0.017 0.000 1.043 227 I CB 2.800 40.800 38.000 -0.000 0.000 1.239 227 I HN -0.180 nan 8.210 nan 0.000 0.420 228 L N 7.609 128.846 121.223 0.024 0.000 2.381 228 L HA 0.727 5.071 4.340 0.006 0.000 0.274 228 L C -1.343 175.559 176.870 0.054 0.000 0.988 228 L CA -0.408 54.440 54.840 0.015 0.000 0.824 228 L CB 1.808 43.872 42.059 0.008 0.000 1.263 228 L HN 0.316 nan 8.230 nan 0.000 0.410 229 V N 4.270 124.196 119.914 0.021 0.000 2.656 229 V HA 0.499 4.622 4.120 0.006 0.000 0.307 229 V C -1.184 174.960 176.094 0.084 0.000 1.051 229 V CA -0.655 61.671 62.300 0.044 0.000 0.893 229 V CB 1.734 33.541 31.823 -0.027 0.000 0.999 229 V HN 0.725 nan 8.190 nan 0.000 0.426 230 H N 2.359 121.458 119.070 0.049 0.000 2.646 230 H HA 0.523 5.082 4.556 0.006 0.000 0.328 230 H C -0.745 174.590 175.328 0.012 0.000 0.998 230 H CA -0.523 55.571 56.048 0.076 0.000 1.225 230 H CB 1.931 31.848 29.762 0.260 0.000 1.457 230 H HN 0.553 nan 8.280 nan 0.000 0.505 231 S N 6.190 122.120 115.700 0.384 0.000 2.434 231 S HA 0.314 4.788 4.470 0.006 0.000 0.318 231 S C -0.257 174.536 174.600 0.321 0.000 1.062 231 S CA -0.606 57.759 58.200 0.276 0.000 1.116 231 S CB -0.294 63.034 63.200 0.213 0.000 0.977 231 S HN 0.375 nan 8.310 nan 0.000 0.480 232 L N 3.187 124.503 121.223 0.155 0.000 2.282 232 L HA 0.663 5.006 4.340 0.006 0.000 0.288 232 L C 0.248 177.087 176.870 -0.051 0.000 1.033 232 L CA -0.264 54.581 54.840 0.009 0.000 0.807 232 L CB 1.208 43.140 42.059 -0.212 0.000 1.209 232 L HN 0.581 nan 8.230 nan 0.000 0.423 233 A N 3.171 125.896 122.820 -0.159 0.000 2.267 233 A HA 0.718 5.041 4.320 0.006 0.000 0.315 233 A C -0.493 176.874 177.584 -0.362 0.000 1.297 233 A CA -0.448 51.246 52.037 -0.572 0.000 0.865 233 A CB 0.093 18.876 19.000 -0.362 0.000 1.165 233 A HN 0.698 nan 8.150 nan 0.000 0.513 234 N N 1.748 120.225 118.700 -0.372 0.000 2.576 234 N HA 0.491 5.234 4.740 0.006 0.000 0.269 234 N C 0.819 176.215 175.510 -0.192 0.000 1.058 234 N CA 0.339 53.254 53.050 -0.226 0.000 0.860 234 N CB 1.664 40.046 38.487 -0.174 0.000 1.249 234 N HN 0.700 nan 8.380 nan 0.000 0.525 235 G N 2.286 110.992 108.800 -0.157 0.000 2.913 235 G HA2 0.024 3.987 3.960 0.006 0.000 0.145 235 G HA3 0.024 3.987 3.960 0.006 0.000 0.145 235 G C -0.868 173.989 174.900 -0.073 0.000 1.801 235 G CA 0.110 45.145 45.100 -0.108 0.000 1.033 235 G HN 0.383 nan 8.290 nan 0.000 0.495 236 P HA -0.103 nan 4.420 nan 0.000 0.214 236 P C 0.457 177.739 177.300 -0.031 0.000 1.169 236 P CA 1.018 64.099 63.100 -0.032 0.000 0.908 236 P CB -0.152 31.533 31.700 -0.024 0.000 0.791 237 E N -0.176 120.000 120.200 -0.039 0.000 2.442 237 E HA 0.050 4.403 4.350 0.006 0.000 0.262 237 E C 1.104 177.669 176.600 -0.058 0.000 1.004 237 E CA 0.085 56.461 56.400 -0.039 0.000 0.928 237 E CB 0.544 30.215 29.700 -0.049 0.000 0.937 237 E HN 0.022 nan 8.360 nan 0.000 0.446 238 V N 2.304 122.187 119.914 -0.051 0.000 2.664 238 V HA -0.328 3.795 4.120 0.006 0.000 0.157 238 V C 1.261 177.342 176.094 -0.022 0.000 1.135 238 V CA 2.581 64.839 62.300 -0.070 0.000 1.675 238 V CB -1.468 30.285 31.823 -0.116 0.000 1.387 238 V HN 0.903 nan 8.190 nan 0.000 1.090 239 T N -3.597 110.952 114.554 -0.008 0.000 2.975 239 T HA 0.238 4.591 4.350 0.006 0.000 0.261 239 T C 0.614 175.325 174.700 0.018 0.000 0.984 239 T CA 0.676 62.779 62.100 0.004 0.000 0.911 239 T CB 0.260 69.125 68.868 -0.005 0.000 1.127 239 T HN 0.612 nan 8.240 nan 0.000 0.514 240 K N 3.388 123.801 120.400 0.021 0.000 2.326 240 K HA 0.273 4.596 4.320 0.006 0.000 0.275 240 K C -2.196 174.430 176.600 0.043 0.000 1.018 240 K CA -1.662 54.642 56.287 0.028 0.000 0.962 240 K CB 0.352 32.869 32.500 0.029 0.000 0.953 240 K HN 0.119 nan 8.250 nan 0.000 0.475 241 P HA -0.084 nan 4.420 nan 0.000 0.265 241 P C 0.769 178.093 177.300 0.041 0.000 1.187 241 P CA 0.236 63.356 63.100 0.033 0.000 0.766 241 P CB 0.573 32.285 31.700 0.020 0.000 0.820 242 L N 2.309 123.555 121.223 0.039 0.000 2.013 242 L HA -0.211 4.132 4.340 0.006 0.000 0.212 242 L C 2.456 179.325 176.870 -0.001 0.000 1.073 242 L CA 1.555 56.408 54.840 0.023 0.000 0.753 242 L CB -0.647 41.409 42.059 -0.004 0.000 0.890 242 L HN 0.380 nan 8.230 nan 0.000 0.432 243 L N -0.515 120.706 121.223 -0.003 0.000 2.353 243 L HA -0.198 4.145 4.340 0.006 0.000 0.220 243 L C 2.281 179.152 176.870 0.001 0.000 1.133 243 L CA 0.847 55.682 54.840 -0.008 0.000 0.798 243 L CB -0.366 41.689 42.059 -0.006 0.000 0.922 243 L HN 0.440 nan 8.230 nan 0.000 0.445 244 Q N -0.818 118.988 119.800 0.011 0.000 2.247 244 Q HA 0.045 4.388 4.340 0.006 0.000 0.204 244 Q C 0.693 176.707 176.000 0.024 0.000 0.872 244 Q CA -0.041 55.771 55.803 0.015 0.000 0.951 244 Q CB 0.630 29.378 28.738 0.016 0.000 1.099 244 Q HN 0.201 nan 8.270 nan 0.000 0.501 245 T N -0.590 113.982 114.554 0.031 0.000 2.910 245 T HA 0.512 4.865 4.350 0.006 0.000 0.279 245 T C -0.542 174.182 174.700 0.039 0.000 0.989 245 T CA -0.112 62.020 62.100 0.054 0.000 0.968 245 T CB 1.484 70.417 68.868 0.108 0.000 1.135 245 T HN 0.345 nan 8.240 nan 0.000 0.562 246 S N 0.420 116.157 115.700 0.061 0.000 2.599 246 S HA 0.481 4.955 4.470 0.006 0.000 0.294 246 S C 0.938 175.582 174.600 0.074 0.000 1.094 246 S CA -0.878 57.348 58.200 0.044 0.000 0.931 246 S CB 1.838 65.061 63.200 0.038 0.000 1.093 246 S HN 0.794 nan 8.310 nan 0.000 0.488 247 R N 1.105 121.632 120.500 0.045 0.000 2.082 247 R HA -0.068 4.275 4.340 0.006 0.000 0.234 247 R C 2.114 178.479 176.300 0.109 0.000 1.136 247 R CA 1.708 57.847 56.100 0.065 0.000 0.935 247 R CB -0.442 29.874 30.300 0.026 0.000 0.842 247 R HN 0.780 nan 8.270 nan 0.000 0.430 248 K N -0.822 119.620 120.400 0.069 0.000 2.103 248 K HA -0.128 4.196 4.320 0.006 0.000 0.207 248 K C 1.843 178.479 176.600 0.060 0.000 1.048 248 K CA 1.662 57.984 56.287 0.058 0.000 0.930 248 K CB -0.240 32.284 32.500 0.040 0.000 0.716 248 K HN 0.423 nan 8.250 nan 0.000 0.444 249 G N -0.676 108.166 108.800 0.070 0.000 2.494 249 G HA2 -0.230 3.733 3.960 0.006 0.000 0.216 249 G HA3 -0.230 3.733 3.960 0.006 0.000 0.216 249 G C 1.296 176.237 174.900 0.067 0.000 1.140 249 G CA 0.218 45.350 45.100 0.054 0.000 0.801 249 G HN 0.365 nan 8.290 nan 0.000 0.536 250 Y N 1.092 121.389 120.300 -0.004 0.000 2.184 250 Y HA 0.108 4.661 4.550 0.005 0.000 0.290 250 Y C 2.412 178.310 175.900 -0.004 0.000 1.129 250 Y CA 1.145 59.243 58.100 -0.004 0.000 1.144 250 Y CB -0.116 38.343 38.460 -0.002 0.000 0.995 250 Y HN 0.058 nan 8.280 nan 0.000 0.513 251 L N -0.065 121.231 121.223 0.121 0.000 2.275 251 L HA -0.111 4.232 4.340 0.006 0.000 0.215 251 L C 2.633 179.472 176.870 -0.052 0.000 1.119 251 L CA 0.835 55.690 54.840 0.025 0.000 0.790 251 L CB -0.774 41.340 42.059 0.093 0.000 0.919 251 L HN 0.353 nan 8.230 nan 0.000 0.443 252 A N 0.083 122.879 122.820 -0.040 0.000 1.968 252 A HA -0.006 4.317 4.320 0.006 0.000 0.217 252 A C 2.503 180.036 177.584 -0.084 0.000 1.169 252 A CA 1.388 53.396 52.037 -0.049 0.000 0.638 252 A CB -0.384 18.600 19.000 -0.027 0.000 0.812 252 A HN 0.357 nan 8.150 nan 0.000 0.446 253 A N -0.702 122.040 122.820 -0.130 0.000 1.970 253 A HA 0.165 4.488 4.320 0.006 0.000 0.216 253 A C 2.145 179.624 177.584 -0.175 0.000 1.170 253 A CA 1.347 53.291 52.037 -0.154 0.000 0.645 253 A CB -0.596 18.297 19.000 -0.178 0.000 0.816 253 A HN 0.281 nan 8.150 nan 0.000 0.447 254 V N -0.545 119.229 119.914 -0.234 0.000 2.270 254 V HA -0.210 3.914 4.120 0.006 0.000 0.245 254 V C 2.797 178.868 176.094 -0.038 0.000 1.043 254 V CA 2.266 64.464 62.300 -0.169 0.000 1.014 254 V CB -0.749 30.965 31.823 -0.183 0.000 0.645 254 V HN 0.646 nan 8.190 nan 0.000 0.447 255 S N 0.716 116.400 115.700 -0.027 0.000 2.368 255 S HA -0.241 4.233 4.470 0.006 0.000 0.226 255 S C 2.149 176.789 174.600 0.067 0.000 1.044 255 S CA 2.558 60.785 58.200 0.045 0.000 1.062 255 S CB -0.356 62.838 63.200 -0.010 0.000 0.931 255 S HN 0.812 nan 8.310 nan 0.000 0.440 256 S N 0.111 115.806 115.700 -0.008 0.000 2.503 256 S HA 0.088 4.562 4.470 0.006 0.000 0.217 256 S C 1.774 176.345 174.600 -0.048 0.000 0.999 256 S CA 0.831 59.021 58.200 -0.017 0.000 0.914 256 S CB -0.142 63.028 63.200 -0.050 0.000 0.782 256 S HN 0.644 nan 8.310 nan 0.000 0.520 257 S N 1.161 116.822 115.700 -0.066 0.000 2.524 257 S HA 0.197 4.670 4.470 0.006 0.000 0.216 257 S C 1.466 176.016 174.600 -0.083 0.000 0.987 257 S CA 0.582 58.723 58.200 -0.097 0.000 0.909 257 S CB -0.061 63.073 63.200 -0.110 0.000 0.781 257 S HN 0.764 nan 8.310 nan 0.000 0.521 258 S N -1.241 114.444 115.700 -0.025 0.000 3.050 258 S HA 0.157 4.631 4.470 0.006 0.000 0.261 258 S C 1.219 175.865 174.600 0.077 0.000 1.057 258 S CA 0.078 58.285 58.200 0.012 0.000 1.012 258 S CB -0.939 62.272 63.200 0.019 0.000 0.919 258 S HN 0.281 nan 8.310 nan 0.000 0.429 259 Y N 3.216 123.532 120.300 0.026 0.000 2.181 259 Y HA 0.043 4.596 4.550 0.005 0.000 0.288 259 Y C 2.585 178.538 175.900 0.088 0.000 1.146 259 Y CA 1.910 60.042 58.100 0.053 0.000 1.164 259 Y CB -0.585 37.894 38.460 0.032 0.000 0.982 259 Y HN 0.378 nan 8.280 nan 0.000 0.515 260 S N 0.057 115.834 115.700 0.128 0.000 2.400 260 S HA -0.278 4.196 4.470 0.006 0.000 0.234 260 S C 1.758 176.459 174.600 0.168 0.000 1.049 260 S CA 1.721 60.016 58.200 0.159 0.000 1.039 260 S CB -0.853 62.479 63.200 0.220 0.000 0.856 260 S HN 0.595 nan 8.310 nan 0.000 0.465 261 F N 2.013 121.922 119.950 -0.068 0.000 2.146 261 F HA -0.053 4.477 4.527 0.005 0.000 0.298 261 F C 2.124 177.889 175.800 -0.058 0.000 1.096 261 F CA 0.684 58.690 58.000 0.009 0.000 1.275 261 F CB -0.636 38.285 39.000 -0.132 0.000 1.008 261 F HN -0.033 nan 8.300 nan 0.000 0.480 262 V N -0.519 119.191 119.914 -0.340 0.000 2.287 262 V HA -0.329 3.794 4.120 0.006 0.000 0.248 262 V C 2.707 178.540 176.094 -0.435 0.000 1.053 262 V CA 2.168 64.167 62.300 -0.501 0.000 1.027 262 V CB -1.229 30.180 31.823 -0.692 0.000 0.646 262 V HN 0.515 nan 8.190 nan 0.000 0.447 263 S N -0.455 114.994 115.700 -0.418 0.000 2.356 263 S HA -0.191 4.283 4.470 0.006 0.000 0.223 263 S C 1.986 176.647 174.600 0.101 0.000 1.032 263 S CA 1.904 60.074 58.200 -0.049 0.000 1.005 263 S CB -0.401 62.843 63.200 0.073 0.000 0.867 263 S HN 0.398 nan 8.310 nan 0.000 0.449 264 L N 1.484 122.724 121.223 0.028 0.000 2.043 264 L HA -0.019 4.324 4.340 0.006 0.000 0.212 264 L C 2.328 179.246 176.870 0.079 0.000 1.075 264 L CA 1.719 56.620 54.840 0.100 0.000 0.752 264 L CB -0.484 41.618 42.059 0.070 0.000 0.891 264 L HN 0.440 nan 8.230 nan 0.000 0.432 265 L N -1.083 120.012 121.223 -0.212 0.000 2.109 265 L HA -0.223 4.120 4.340 0.006 0.000 0.207 265 L C 2.539 179.351 176.870 -0.098 0.000 1.086 265 L CA 1.593 56.287 54.840 -0.244 0.000 0.760 265 L CB -0.287 41.440 42.059 -0.553 0.000 0.910 265 L HN 0.534 nan 8.230 nan 0.000 0.437 266 Q N -0.726 119.017 119.800 -0.095 0.000 2.084 266 Q HA -0.273 4.071 4.340 0.006 0.000 0.202 266 Q C 1.815 177.724 176.000 -0.152 0.000 0.978 266 Q CA 2.036 57.772 55.803 -0.113 0.000 0.844 266 Q CB -0.013 28.660 28.738 -0.107 0.000 0.898 266 Q HN 0.603 nan 8.270 nan 0.000 0.426 267 H N -1.976 117.052 119.070 -0.069 0.000 2.535 267 H HA 0.056 4.616 4.556 0.006 0.000 0.273 267 H C 0.712 175.871 175.328 -0.282 0.000 0.983 267 H CA 0.818 56.774 56.048 -0.153 0.000 1.238 267 H CB 0.296 29.958 29.762 -0.166 0.000 1.412 267 H HN 0.222 nan 8.280 nan 0.000 0.562 268 F N -1.265 118.647 119.950 -0.064 0.000 2.678 268 F HA 0.054 4.584 4.527 0.005 0.000 0.291 268 F C 1.817 177.557 175.800 -0.101 0.000 1.123 268 F CA -0.108 57.824 58.000 -0.112 0.000 1.395 268 F CB 0.182 39.103 39.000 -0.132 0.000 1.121 268 F HN 0.070 nan 8.300 nan 0.000 0.592 269 L N 2.399 123.646 121.223 0.039 0.000 2.013 269 L HA -0.136 4.207 4.340 0.006 0.000 0.212 269 L C -0.569 176.278 176.870 -0.040 0.000 1.073 269 L CA 2.306 57.139 54.840 -0.012 0.000 0.753 269 L CB -1.785 40.242 42.059 -0.054 0.000 0.890 269 L HN -0.089 nan 8.230 nan 0.000 0.432 270 P HA -0.161 nan 4.420 nan 0.000 0.221 270 P C 1.256 178.512 177.300 -0.075 0.000 1.145 270 P CA 1.310 64.358 63.100 -0.086 0.000 0.795 270 P CB -0.024 31.606 31.700 -0.117 0.000 0.775 271 L N -2.476 118.705 121.223 -0.071 0.000 2.607 271 L HA 0.232 4.576 4.340 0.006 0.000 0.228 271 L C 1.385 178.255 176.870 0.001 0.000 1.123 271 L CA 0.390 55.200 54.840 -0.051 0.000 0.890 271 L CB -0.840 41.170 42.059 -0.082 0.000 1.103 271 L HN -0.083 nan 8.230 nan 0.000 0.468 272 M N 0.339 119.945 119.600 0.010 0.000 2.188 272 M HA 0.249 4.732 4.480 0.006 0.000 0.357 272 M C 0.244 176.546 176.300 0.003 0.000 1.204 272 M CA -0.141 55.173 55.300 0.023 0.000 1.095 272 M CB 1.074 33.693 32.600 0.031 0.000 1.604 272 M HN -0.009 nan 8.290 nan 0.000 0.464 273 K N 2.113 122.517 120.400 0.006 0.000 2.440 273 K HA 0.059 4.383 4.320 0.006 0.000 0.270 273 K C -0.090 176.505 176.600 -0.008 0.000 0.980 273 K CA -0.097 56.188 56.287 -0.002 0.000 0.953 273 K CB 0.420 32.921 32.500 0.001 0.000 0.925 273 K HN 0.525 nan 8.250 nan 0.000 0.497 274 E N 0.405 120.597 120.200 -0.014 0.000 2.414 274 E HA -0.022 4.331 4.350 0.006 0.000 0.263 274 E C 0.956 177.547 176.600 -0.015 0.000 1.000 274 E CA 0.719 57.108 56.400 -0.018 0.000 0.914 274 E CB 0.672 30.360 29.700 -0.019 0.000 0.948 274 E HN 0.897 nan 8.360 nan 0.000 0.444 275 G N 2.553 111.343 108.800 -0.018 0.000 2.157 275 G HA2 -0.250 3.713 3.960 0.006 0.000 0.248 275 G HA3 -0.250 3.713 3.960 0.006 0.000 0.248 275 G C 0.698 175.588 174.900 -0.016 0.000 0.979 275 G CA 0.018 45.107 45.100 -0.018 0.000 0.650 275 G HN 0.788 nan 8.290 nan 0.000 0.529 276 G N -0.561 108.232 108.800 -0.011 0.000 2.712 276 G HA2 0.506 4.469 3.960 0.006 0.000 0.258 276 G HA3 0.506 4.469 3.960 0.006 0.000 0.258 276 G C 0.145 175.041 174.900 -0.007 0.000 1.241 276 G CA 0.902 46.000 45.100 -0.004 0.000 0.923 276 G HN 1.283 nan 8.290 nan 0.000 0.548 277 S N -1.336 114.363 115.700 -0.002 0.000 2.614 277 S HA 0.662 5.135 4.470 0.006 0.000 0.288 277 S C -0.303 174.311 174.600 0.022 0.000 1.137 277 S CA -0.094 58.104 58.200 -0.003 0.000 0.992 277 S CB 1.129 64.312 63.200 -0.029 0.000 1.026 277 S HN 1.324 nan 8.310 nan 0.000 0.486 278 A N 3.659 126.510 122.820 0.052 0.000 2.355 278 A HA 0.873 5.196 4.320 0.006 0.000 0.317 278 A C -1.349 176.314 177.584 0.132 0.000 1.094 278 A CA -0.607 51.501 52.037 0.119 0.000 0.764 278 A CB 1.250 20.352 19.000 0.170 0.000 1.230 278 A HN 0.869 nan 8.150 nan 0.000 0.448 279 L N 2.131 123.424 121.223 0.118 0.000 2.409 279 L HA 0.782 5.125 4.340 0.006 0.000 0.272 279 L C -0.140 176.641 176.870 -0.148 0.000 0.980 279 L CA -0.083 54.748 54.840 -0.016 0.000 0.826 279 L CB 1.790 43.822 42.059 -0.044 0.000 1.268 279 L HN 0.895 nan 8.230 nan 0.000 0.407 280 A N 5.917 128.431 122.820 -0.510 0.000 2.260 280 A HA 0.630 4.953 4.320 0.006 0.000 0.314 280 A C -1.078 176.248 177.584 -0.430 0.000 1.257 280 A CA -0.445 51.074 52.037 -0.863 0.000 0.871 280 A CB 0.560 18.506 19.000 -1.757 0.000 1.166 280 A HN 0.838 nan 8.150 nan 0.000 0.522 281 L N 3.726 124.795 121.223 -0.256 0.000 2.305 281 L HA 0.682 5.026 4.340 0.006 0.000 0.284 281 L C -0.277 176.558 176.870 -0.058 0.000 1.013 281 L CA -0.198 54.557 54.840 -0.142 0.000 0.819 281 L CB 1.540 43.560 42.059 -0.065 0.000 1.227 281 L HN 0.686 nan 8.230 nan 0.000 0.417 282 S N 3.737 119.398 115.700 -0.066 0.000 2.532 282 S HA 0.707 5.180 4.470 0.006 0.000 0.299 282 S C -0.891 173.761 174.600 0.087 0.000 1.105 282 S CA -0.657 57.535 58.200 -0.013 0.000 1.018 282 S CB 1.479 64.604 63.200 -0.125 0.000 1.021 282 S HN 0.655 nan 8.310 nan 0.000 0.483 283 Y N 1.596 121.870 120.300 -0.044 0.000 2.669 283 Y HA 0.803 5.356 4.550 0.005 0.000 0.335 283 Y C 0.107 176.033 175.900 0.044 0.000 1.116 283 Y CA -1.831 56.273 58.100 0.007 0.000 1.081 283 Y CB -0.230 38.304 38.460 0.124 0.000 1.297 283 Y HN 1.140 nan 8.280 nan 0.000 0.484 304 L N 1.873 123.099 121.223 0.005 0.000 2.851 304 L HA 0.348 4.692 4.340 0.006 0.000 0.237 304 L C 1.154 178.013 176.870 -0.018 0.000 1.257 304 L CA 0.706 55.540 54.840 -0.009 0.000 1.061 304 L CB -0.693 41.338 42.059 -0.045 0.000 1.372 304 L HN 0.618 nan 8.230 nan 0.000 0.493 305 E N -0.621 119.583 120.200 0.007 0.000 2.170 305 E HA -0.096 4.257 4.350 0.006 0.000 0.191 305 E C 1.908 178.520 176.600 0.021 0.000 0.981 305 E CA 0.760 57.163 56.400 0.006 0.000 0.830 305 E CB 0.491 30.222 29.700 0.051 0.000 0.775 305 E HN 0.264 nan 8.360 nan 0.000 0.470 306 S N 0.411 116.131 115.700 0.033 0.000 2.439 306 S HA -0.105 4.368 4.470 0.006 0.000 0.224 306 S C 1.450 176.078 174.600 0.048 0.000 1.029 306 S CA 0.759 58.982 58.200 0.037 0.000 0.946 306 S CB -0.011 63.211 63.200 0.037 0.000 0.797 306 S HN 0.112 nan 8.310 nan 0.000 0.504 307 D N 0.282 120.712 120.400 0.051 0.000 2.218 307 D HA -0.082 4.561 4.640 0.006 0.000 0.204 307 D C 2.063 178.415 176.300 0.086 0.000 0.976 307 D CA 1.023 55.065 54.000 0.070 0.000 0.853 307 D CB -0.201 40.639 40.800 0.068 0.000 0.939 307 D HN 0.462 nan 8.370 nan 0.000 0.481 308 C N -0.015 119.321 119.300 0.060 0.000 2.500 308 C HA 0.120 4.583 4.460 0.006 0.000 0.279 308 C C 2.465 177.501 174.990 0.076 0.000 1.288 308 C CA 0.309 59.366 59.018 0.064 0.000 1.710 308 C CB -0.827 26.908 27.740 -0.008 0.000 2.052 308 C HN 0.223 nan 8.230 nan 0.000 0.488 309 R N 0.120 120.655 120.500 0.059 0.000 2.115 309 R HA -0.080 4.263 4.340 0.006 0.000 0.230 309 R C 2.239 178.603 176.300 0.105 0.000 1.111 309 R CA 1.916 58.057 56.100 0.068 0.000 0.976 309 R CB -0.549 29.776 30.300 0.042 0.000 0.870 309 R HN 0.574 nan 8.270 nan 0.000 0.445 310 T N 1.435 116.051 114.554 0.103 0.000 2.701 310 T HA -0.039 4.315 4.350 0.006 0.000 0.263 310 T C 1.809 176.608 174.700 0.165 0.000 1.040 310 T CA 0.914 63.097 62.100 0.138 0.000 1.147 310 T CB -0.097 68.834 68.868 0.105 0.000 0.865 310 T HN 0.121 nan 8.240 nan 0.000 0.426 311 L N 0.802 122.098 121.223 0.121 0.000 2.265 311 L HA -0.065 4.278 4.340 0.006 0.000 0.215 311 L C 2.880 179.804 176.870 0.090 0.000 1.117 311 L CA 0.811 55.705 54.840 0.091 0.000 0.782 311 L CB -0.580 41.539 42.059 0.100 0.000 0.914 311 L HN 0.253 nan 8.230 nan 0.000 0.441 312 A N -0.147 122.744 122.820 0.119 0.000 1.897 312 A HA -0.226 4.097 4.320 0.006 0.000 0.215 312 A C 2.104 179.762 177.584 0.123 0.000 1.181 312 A CA 1.146 53.245 52.037 0.104 0.000 0.620 312 A CB -0.608 18.453 19.000 0.101 0.000 0.821 312 A HN 0.368 nan 8.150 nan 0.000 0.443 313 F N 1.088 121.046 119.950 0.014 0.000 2.060 313 F HA -0.116 4.415 4.527 0.006 0.000 0.295 313 F C 2.178 177.980 175.800 0.003 0.000 1.120 313 F CA 2.136 60.141 58.000 0.008 0.000 1.205 313 F CB -0.591 38.415 39.000 0.010 0.000 0.986 313 F HN 0.355 nan 8.300 nan 0.000 0.470 314 E N 0.157 120.286 120.200 -0.118 0.000 2.085 314 E HA -0.214 4.139 4.350 0.006 0.000 0.194 314 E C 2.237 178.719 176.600 -0.197 0.000 0.994 314 E CA 1.214 57.479 56.400 -0.225 0.000 0.801 314 E CB -0.470 29.205 29.700 -0.042 0.000 0.743 314 E HN 0.488 nan 8.360 nan 0.000 0.453 315 A N 0.860 123.616 122.820 -0.107 0.000 2.067 315 A HA 0.032 4.355 4.320 0.006 0.000 0.217 315 A C 2.228 179.753 177.584 -0.097 0.000 1.156 315 A CA 1.215 53.200 52.037 -0.087 0.000 0.683 315 A CB -0.529 18.445 19.000 -0.043 0.000 0.808 315 A HN 0.331 nan 8.150 nan 0.000 0.455 316 G N -0.250 108.478 108.800 -0.120 0.000 2.424 316 G HA2 -0.145 3.818 3.960 0.006 0.000 0.214 316 G HA3 -0.145 3.818 3.960 0.006 0.000 0.214 316 G C 1.670 176.477 174.900 -0.154 0.000 1.202 316 G CA 0.444 45.481 45.100 -0.105 0.000 0.793 316 G HN 0.379 nan 8.290 nan 0.000 0.534 317 R N 0.998 121.328 120.500 -0.284 0.000 2.091 317 R HA -0.026 4.317 4.340 0.006 0.000 0.238 317 R C 2.853 179.049 176.300 -0.173 0.000 1.136 317 R CA 1.292 57.234 56.100 -0.264 0.000 0.959 317 R CB -1.118 28.924 30.300 -0.430 0.000 0.856 317 R HN 0.357 nan 8.270 nan 0.000 0.437 318 A N 1.594 124.311 122.820 -0.171 0.000 1.830 318 A HA -0.123 4.200 4.320 0.006 0.000 0.214 318 A C 1.789 179.322 177.584 -0.086 0.000 1.218 318 A CA 1.298 53.264 52.037 -0.118 0.000 0.628 318 A CB -0.244 18.688 19.000 -0.113 0.000 0.860 318 A HN 0.232 nan 8.150 nan 0.000 0.454 319 R N -1.606 118.850 120.500 -0.074 0.000 2.509 319 R HA 0.451 4.794 4.340 0.006 0.000 0.300 319 R C 0.395 176.668 176.300 -0.045 0.000 0.985 319 R CA 0.549 56.617 56.100 -0.053 0.000 1.092 319 R CB 0.238 30.511 30.300 -0.044 0.000 1.237 319 R HN 0.976 nan 8.270 nan 0.000 0.546 320 A N 0.801 123.590 122.820 -0.052 0.000 2.869 320 A HA -0.149 4.174 4.320 0.006 0.000 0.280 320 A C 0.119 177.685 177.584 -0.029 0.000 1.458 320 A CA 0.604 52.618 52.037 -0.039 0.000 0.776 320 A CB -1.981 17.000 19.000 -0.031 0.000 1.028 320 A HN 0.090 nan 8.150 nan 0.000 0.547 321 V N 1.249 121.144 119.914 -0.030 0.000 2.407 321 V HA 0.369 4.492 4.120 0.006 0.000 0.278 321 V C 1.094 177.184 176.094 -0.007 0.000 1.037 321 V CA -0.471 61.819 62.300 -0.017 0.000 0.900 321 V CB 1.425 33.239 31.823 -0.015 0.000 0.983 321 V HN 0.599 nan 8.190 nan 0.000 0.459 322 R N 3.056 123.554 120.500 -0.003 0.000 2.490 322 R HA 0.628 4.972 4.340 0.006 0.000 0.278 322 R C -1.133 175.184 176.300 0.028 0.000 1.069 322 R CA -0.368 55.734 56.100 0.004 0.000 1.080 322 R CB 1.380 31.670 30.300 -0.017 0.000 1.030 322 R HN 0.500 nan 8.270 nan 0.000 0.491 323 V N 3.368 123.309 119.914 0.046 0.000 2.623 323 V HA 0.380 4.504 4.120 0.006 0.000 0.304 323 V C -0.541 175.586 176.094 0.055 0.000 1.054 323 V CA -0.929 61.426 62.300 0.093 0.000 0.882 323 V CB 1.825 33.732 31.823 0.140 0.000 1.002 323 V HN 0.798 nan 8.190 nan 0.000 0.424 324 N N 1.531 120.246 118.700 0.024 0.000 2.647 324 N HA 0.667 5.410 4.740 0.006 0.000 0.266 324 N C -1.580 173.859 175.510 -0.118 0.000 1.373 324 N CA -0.305 52.721 53.050 -0.041 0.000 0.807 324 N CB 2.399 40.857 38.487 -0.048 0.000 1.513 324 N HN 0.731 nan 8.380 nan 0.000 0.505 325 C N 1.233 120.436 119.300 -0.162 0.000 2.698 325 C HA 0.660 5.123 4.460 0.006 0.000 0.309 325 C C -1.425 173.414 174.990 -0.253 0.000 1.186 325 C CA -0.502 58.368 59.018 -0.245 0.000 1.474 325 C CB 0.347 27.923 27.740 -0.273 0.000 2.020 325 C HN 0.532 nan 8.230 nan 0.000 0.474 326 I N 4.084 124.500 120.570 -0.257 0.000 2.474 326 I HA 0.411 4.585 4.170 0.006 0.000 0.294 326 I C 0.171 176.120 176.117 -0.280 0.000 1.005 326 I CA 0.143 61.289 61.300 -0.257 0.000 1.113 326 I CB 1.696 39.572 38.000 -0.207 0.000 1.289 326 I HN 0.729 nan 8.210 nan 0.000 0.436 327 S N 5.200 120.707 115.700 -0.322 0.000 2.622 327 S HA 0.750 5.223 4.470 0.006 0.000 0.283 327 S C -0.174 174.368 174.600 -0.096 0.000 1.197 327 S CA -0.415 57.656 58.200 -0.215 0.000 1.146 327 S CB 0.386 63.416 63.200 -0.285 0.000 1.007 327 S HN 0.728 nan 8.310 nan 0.000 0.478 328 A N 3.436 126.186 122.820 -0.117 0.000 2.264 328 A HA 0.888 5.212 4.320 0.006 0.000 0.304 328 A C 0.734 178.331 177.584 0.021 0.000 1.100 328 A CA -0.326 51.626 52.037 -0.142 0.000 0.839 328 A CB 0.444 19.121 19.000 -0.540 0.000 1.121 328 A HN 0.854 nan 8.150 nan 0.000 0.496 329 G N -0.457 108.377 108.800 0.056 0.000 2.531 329 G HA2 0.631 4.594 3.960 0.006 0.000 0.313 329 G HA3 0.631 4.594 3.960 0.006 0.000 0.313 329 G C -2.601 172.447 174.900 0.247 0.000 1.238 329 G CA -1.527 43.653 45.100 0.133 0.000 0.994 329 G HN 0.605 nan 8.290 nan 0.000 0.493 330 P HA 0.226 nan 4.420 nan 0.000 0.274 330 P C 0.022 177.456 177.300 0.222 0.000 1.246 330 P CA -0.383 62.876 63.100 0.266 0.000 0.795 330 P CB 1.343 33.142 31.700 0.165 0.000 1.006 364 E N 1.198 121.414 120.200 0.026 0.000 3.552 364 E HA 0.771 5.125 4.350 0.006 0.000 0.264 364 E C -0.697 175.930 176.600 0.045 0.000 1.170 364 E CA -0.696 55.724 56.400 0.034 0.000 1.313 364 E CB 0.916 30.636 29.700 0.032 0.000 1.522 364 E HN 0.835 nan 8.360 nan 0.000 0.653 365 L N 1.150 122.409 121.223 0.061 0.000 2.457 365 L HA 0.314 4.657 4.340 0.006 0.000 0.266 365 L C -0.902 176.034 176.870 0.111 0.000 0.979 365 L CA -0.114 54.779 54.840 0.089 0.000 0.857 365 L CB 1.066 43.189 42.059 0.107 0.000 1.213 365 L HN 0.685 nan 8.230 nan 0.000 0.418 366 E N 1.485 121.748 120.200 0.106 0.000 2.281 366 E HA 0.429 4.782 4.350 0.006 0.000 0.262 366 E C 0.535 177.230 176.600 0.157 0.000 0.933 366 E CA -0.126 56.329 56.400 0.093 0.000 0.809 366 E CB 1.491 31.221 29.700 0.050 0.000 1.242 366 E HN 0.483 nan 8.360 nan 0.000 0.418 367 S N 1.219 116.972 115.700 0.089 0.000 2.389 367 S HA -0.345 4.129 4.470 0.006 0.000 0.231 367 S C 1.480 176.183 174.600 0.171 0.000 1.052 367 S CA 1.901 60.191 58.200 0.150 0.000 1.053 367 S CB -0.597 62.599 63.200 -0.008 0.000 0.886 367 S HN 0.724 nan 8.310 nan 0.000 0.456 368 D N 1.894 122.353 120.400 0.099 0.000 2.172 368 D HA -0.161 4.482 4.640 0.006 0.000 0.196 368 D C 1.577 177.918 176.300 0.067 0.000 0.999 368 D CA 1.664 55.707 54.000 0.072 0.000 0.856 368 D CB -0.625 40.206 40.800 0.051 0.000 0.934 368 D HN 0.461 nan 8.370 nan 0.000 0.453 369 D N -0.580 119.866 120.400 0.078 0.000 2.084 369 D HA -0.105 4.538 4.640 0.006 0.000 0.196 369 D C 2.311 178.627 176.300 0.027 0.000 0.985 369 D CA 0.786 54.815 54.000 0.048 0.000 0.826 369 D CB -0.202 40.629 40.800 0.050 0.000 0.978 369 D HN 0.150 nan 8.370 nan 0.000 0.456 370 V N 1.219 121.153 119.914 0.032 0.000 2.261 370 V HA -0.160 3.963 4.120 0.006 0.000 0.246 370 V C 2.617 178.707 176.094 -0.007 0.000 1.047 370 V CA 2.054 64.315 62.300 -0.065 0.000 1.015 370 V CB -1.087 30.569 31.823 -0.278 0.000 0.642 370 V HN 0.234 nan 8.190 nan 0.000 0.446 371 G N -0.590 108.245 108.800 0.058 0.000 2.475 371 G HA2 -0.275 3.688 3.960 0.006 0.000 0.220 371 G HA3 -0.275 3.688 3.960 0.006 0.000 0.220 371 G C 1.776 176.693 174.900 0.028 0.000 1.125 371 G CA 0.779 45.903 45.100 0.040 0.000 0.755 371 G HN 0.411 nan 8.290 nan 0.000 0.565 372 R N -0.053 120.467 120.500 0.033 0.000 2.127 372 R HA 0.177 4.520 4.340 0.006 0.000 0.217 372 R C 2.950 179.288 176.300 0.064 0.000 1.074 372 R CA 0.823 56.948 56.100 0.040 0.000 0.991 372 R CB -0.137 30.180 30.300 0.029 0.000 0.895 372 R HN 0.361 nan 8.270 nan 0.000 0.450 373 A N 0.876 123.723 122.820 0.044 0.000 1.970 373 A HA 0.018 4.341 4.320 0.006 0.000 0.216 373 A C 2.253 179.894 177.584 0.095 0.000 1.170 373 A CA 1.300 53.381 52.037 0.074 0.000 0.645 373 A CB -0.300 18.709 19.000 0.014 0.000 0.816 373 A HN 0.344 nan 8.150 nan 0.000 0.447 374 A N -0.169 122.669 122.820 0.030 0.000 1.858 374 A HA -0.065 4.259 4.320 0.006 0.000 0.216 374 A C 2.077 179.671 177.584 0.017 0.000 1.190 374 A CA 1.743 53.782 52.037 0.002 0.000 0.617 374 A CB -0.757 18.231 19.000 -0.020 0.000 0.827 374 A HN 0.546 nan 8.150 nan 0.000 0.443 375 L N -1.375 119.869 121.223 0.033 0.000 2.043 375 L HA -0.167 4.176 4.340 0.006 0.000 0.212 375 L C 2.224 179.125 176.870 0.052 0.000 1.075 375 L CA 2.298 57.157 54.840 0.031 0.000 0.752 375 L CB -0.924 41.158 42.059 0.040 0.000 0.891 375 L HN 0.484 nan 8.230 nan 0.000 0.432 376 F N -0.403 119.533 119.950 -0.024 0.000 2.046 376 F HA -0.243 4.287 4.527 0.006 0.000 0.297 376 F C 2.178 177.966 175.800 -0.020 0.000 1.123 376 F CA 1.887 59.875 58.000 -0.020 0.000 1.199 376 F CB -0.543 38.445 39.000 -0.019 0.000 0.972 376 F HN 0.027 nan 8.300 nan 0.000 0.474 377 L N -0.076 121.026 121.223 -0.201 0.000 2.083 377 L HA -0.231 4.113 4.340 0.006 0.000 0.209 377 L C 2.373 179.105 176.870 -0.230 0.000 1.083 377 L CA 1.078 55.749 54.840 -0.281 0.000 0.752 377 L CB -0.690 41.321 42.059 -0.080 0.000 0.899 377 L HN 0.254 nan 8.230 nan 0.000 0.433 378 L N -0.760 120.378 121.223 -0.143 0.000 2.478 378 L HA -0.013 4.331 4.340 0.006 0.000 0.223 378 L C 1.463 178.267 176.870 -0.110 0.000 1.140 378 L CA -0.106 54.675 54.840 -0.099 0.000 0.842 378 L CB -0.275 41.750 42.059 -0.056 0.000 0.953 378 L HN 0.313 nan 8.230 nan 0.000 0.452 379 S N -1.532 114.072 115.700 -0.160 0.000 2.713 379 S HA 0.351 4.825 4.470 0.006 0.000 0.283 379 S C -1.906 172.600 174.600 -0.157 0.000 1.161 379 S CA -1.288 56.835 58.200 -0.129 0.000 0.999 379 S CB 1.256 64.400 63.200 -0.094 0.000 1.039 379 S HN -0.205 nan 8.310 nan 0.000 0.548 380 P HA 0.046 nan 4.420 nan 0.000 0.228 380 P C 1.172 178.409 177.300 -0.105 0.000 1.151 380 P CA 0.699 63.748 63.100 -0.085 0.000 0.770 380 P CB -0.129 31.544 31.700 -0.045 0.000 0.786 381 L N -1.108 120.033 121.223 -0.136 0.000 2.083 381 L HA -0.139 4.204 4.340 0.006 0.000 0.209 381 L C 1.913 178.633 176.870 -0.250 0.000 1.083 381 L CA 1.528 56.300 54.840 -0.115 0.000 0.752 381 L CB -0.918 41.128 42.059 -0.023 0.000 0.899 381 L HN -0.039 nan 8.230 nan 0.000 0.433 382 A N 0.102 122.624 122.820 -0.496 0.000 2.577 382 A HA 0.088 4.412 4.320 0.006 0.000 0.280 382 A C 1.974 179.431 177.584 -0.212 0.000 1.331 382 A CA -0.352 51.404 52.037 -0.469 0.000 0.935 382 A CB -0.516 18.024 19.000 -0.767 0.000 1.082 382 A HN 0.430 nan 8.150 nan 0.000 0.525 383 R N -0.765 119.651 120.500 -0.141 0.000 2.154 383 R HA -0.134 4.209 4.340 0.006 0.000 0.248 383 R C 1.322 177.592 176.300 -0.050 0.000 1.155 383 R CA 1.826 57.877 56.100 -0.080 0.000 0.979 383 R CB -0.440 29.828 30.300 -0.053 0.000 0.869 383 R HN 0.333 nan 8.270 nan 0.000 0.452 384 A N 1.198 123.996 122.820 -0.037 0.000 2.337 384 A HA 0.298 4.621 4.320 0.006 0.000 0.227 384 A C 0.119 177.699 177.584 -0.006 0.000 1.259 384 A CA -0.285 51.745 52.037 -0.011 0.000 0.870 384 A CB 0.522 19.526 19.000 0.006 0.000 0.927 384 A HN 0.110 nan 8.150 nan 0.000 0.497 385 V N 0.298 120.194 119.914 -0.030 0.000 2.334 385 V HA 0.591 4.715 4.120 0.006 0.000 0.281 385 V C -0.121 175.960 176.094 -0.021 0.000 1.016 385 V CA -0.201 62.088 62.300 -0.018 0.000 0.832 385 V CB 1.042 32.848 31.823 -0.029 0.000 0.999 385 V HN 0.249 nan 8.190 nan 0.000 0.439 386 T N 2.897 117.452 114.554 0.003 0.000 2.993 386 T HA 0.610 4.963 4.350 0.006 0.000 0.312 386 T C 0.541 175.257 174.700 0.026 0.000 1.115 386 T CA 0.726 62.833 62.100 0.012 0.000 1.027 386 T CB 1.325 70.204 68.868 0.019 0.000 1.116 386 T HN 1.566 nan 8.240 nan 0.000 0.464 387 G N 2.258 111.074 108.800 0.026 0.000 2.141 387 G HA2 0.047 4.010 3.960 0.006 0.000 0.242 387 G HA3 0.047 4.010 3.960 0.006 0.000 0.242 387 G C 0.293 175.198 174.900 0.007 0.000 0.982 387 G CA 0.099 45.217 45.100 0.030 0.000 0.662 387 G HN 1.299 nan 8.290 nan 0.000 0.527 388 A N 0.010 122.826 122.820 -0.007 0.000 2.363 388 A HA 0.758 5.081 4.320 0.006 0.000 0.270 388 A C 0.420 177.958 177.584 -0.077 0.000 1.121 388 A CA 0.780 52.803 52.037 -0.023 0.000 0.800 388 A CB 0.776 19.773 19.000 -0.005 0.000 1.052 388 A HN 0.699 nan 8.150 nan 0.000 0.493 389 T N 2.715 117.200 114.554 -0.115 0.000 2.786 389 T HA 0.485 4.839 4.350 0.006 0.000 0.283 389 T C -1.013 173.486 174.700 -0.335 0.000 0.992 389 T CA -0.111 61.830 62.100 -0.265 0.000 0.954 389 T CB 0.685 69.370 68.868 -0.305 0.000 0.934 389 T HN 0.493 nan 8.240 nan 0.000 0.440 390 L N 4.656 125.657 121.223 -0.370 0.000 2.319 390 L HA 0.520 4.863 4.340 0.006 0.000 0.281 390 L C -1.454 175.190 176.870 -0.377 0.000 1.005 390 L CA -0.750 53.932 54.840 -0.262 0.000 0.828 390 L CB 0.677 42.674 42.059 -0.103 0.000 1.227 390 L HN 0.587 nan 8.230 nan 0.000 0.415 391 Y N 4.765 125.033 120.300 -0.054 0.000 2.504 391 Y HA 0.298 4.852 4.550 0.006 0.000 0.351 391 Y C 0.516 176.391 175.900 -0.041 0.000 0.988 391 Y CA -0.426 57.635 58.100 -0.064 0.000 1.239 391 Y CB 0.781 39.220 38.460 -0.035 0.000 1.128 391 Y HN 0.256 nan 8.280 nan 0.000 0.525 392 V N 4.522 124.446 119.914 0.017 0.000 2.125 392 V HA 0.092 4.215 4.120 0.006 0.000 0.263 392 V C -0.241 175.864 176.094 0.018 0.000 1.365 392 V CA -0.175 62.121 62.300 -0.007 0.000 1.276 392 V CB -0.500 31.271 31.823 -0.087 0.000 1.350 392 V HN 0.817 nan 8.190 nan 0.000 0.487 393 D N 0.622 121.067 120.400 0.075 0.000 2.760 393 D HA 0.069 4.713 4.640 0.006 0.000 0.314 393 D C 0.414 176.754 176.300 0.067 0.000 1.464 393 D CA -0.631 53.416 54.000 0.078 0.000 0.797 393 D CB -0.389 40.476 40.800 0.107 0.000 1.149 393 D HN 0.228 nan 8.370 nan 0.000 0.455 394 N N 0.865 119.598 118.700 0.054 0.000 2.708 394 N HA -0.188 4.555 4.740 0.006 0.000 0.249 394 N C 1.194 176.725 175.510 0.035 0.000 1.097 394 N CA 1.453 54.527 53.050 0.040 0.000 0.710 394 N CB -1.317 37.192 38.487 0.036 0.000 1.032 394 N HN 0.777 nan 8.380 nan 0.000 0.551 395 G N -0.929 107.898 108.800 0.045 0.000 2.179 395 G HA2 -0.364 3.599 3.960 0.006 0.000 0.260 395 G HA3 -0.364 3.599 3.960 0.006 0.000 0.260 395 G C 0.848 175.753 174.900 0.008 0.000 0.977 395 G CA 0.480 45.596 45.100 0.026 0.000 0.641 395 G HN 0.405 nan 8.290 nan 0.000 0.533 396 L N 1.099 122.338 121.223 0.026 0.000 1.963 396 L HA -0.031 4.313 4.340 0.006 0.000 0.220 396 L C 1.523 178.379 176.870 -0.022 0.000 1.076 396 L CA 2.951 57.799 54.840 0.013 0.000 0.772 396 L CB -1.168 40.915 42.059 0.041 0.000 0.892 396 L HN 0.607 nan 8.230 nan 0.000 0.435 397 H N -0.981 118.009 119.070 -0.133 0.000 2.690 397 H HA 0.369 4.928 4.556 0.006 0.000 0.365 397 H C 0.934 176.102 175.328 -0.266 0.000 1.142 397 H CA 0.608 56.487 56.048 -0.281 0.000 1.417 397 H CB 0.505 29.902 29.762 -0.609 0.000 1.446 397 H HN 0.486 nan 8.280 nan 0.000 0.599 398 A N 2.785 125.090 122.820 -0.860 0.000 2.905 398 A HA -0.214 4.110 4.320 0.006 0.000 0.260 398 A C -0.040 177.407 177.584 -0.227 0.000 1.398 398 A CA 1.533 53.285 52.037 -0.475 0.000 0.840 398 A CB -2.129 16.731 19.000 -0.233 0.000 1.059 398 A HN 0.715 nan 8.150 nan 0.000 0.647 399 M N 0.000 119.477 119.600 -0.206 0.000 2.572 399 M HA 0.000 4.483 4.480 0.006 0.000 0.227 399 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 399 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 399 M HN 0.000 nan 8.290 nan 0.000 0.411