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 2p4s_1_A DATA FIRST_RESID 90 DATA SEQUENCE YTYDTLQEIA TYLLERTELR PKVGIICGSG LGTLAEQLTD VDSFDYETIP DATA SEQUENCE HFPVSTVAGH VGRLVFGYLA GVPVMCMQGR FHHYEGYPLA KCAMPVRVMH DATA SEQUENCE LIGCTHLIAT NAAGGANPKY RVGDIMLIKD HINLMGFAGN NPLQGPNDER DATA SEQUENCE FGPRFFGMAN TYDPKLNQQA KVIARQIGIE NELREGVYTC LGGPNFETVA DATA SEQUENCE EVKMLSMLGV DAIGMSTVHE IITARHCGMT CFAFSLITNM CTMSYEEEEE DATA SEQUENCE HCHDSIVGVG KNREKTLGEF VSRIVKHIHY EA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.901 175.900 0.001 0.000 1.272 90 Y CA 0.000 58.056 58.100 -0.074 0.000 1.940 90 Y CB 0.000 38.404 38.460 -0.094 0.000 1.050 91 T N 0.560 115.192 114.554 0.131 0.000 2.849 91 T HA 0.118 4.468 4.350 0.000 0.000 0.284 91 T C 1.127 175.990 174.700 0.271 0.000 1.004 91 T CA 0.019 62.225 62.100 0.178 0.000 1.021 91 T CB 0.625 69.554 68.868 0.102 0.000 1.013 91 T HN 0.589 nan 8.240 nan 0.000 0.527 92 Y N 1.905 122.323 120.300 0.196 0.000 2.102 92 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 92 Y C 2.218 178.167 175.900 0.080 0.000 1.178 92 Y CA 2.508 60.691 58.100 0.138 0.000 1.146 92 Y CB -0.130 38.275 38.460 -0.091 0.000 0.968 92 Y HN 0.726 nan 8.280 nan 0.000 0.504 93 D N -1.045 119.480 120.400 0.209 0.000 2.097 93 D HA -0.159 4.481 4.640 0.000 0.000 0.195 93 D C 2.108 178.431 176.300 0.038 0.000 0.989 93 D CA 2.033 56.100 54.000 0.112 0.000 0.827 93 D CB -0.481 40.389 40.800 0.116 0.000 0.966 93 D HN 0.382 nan 8.370 nan 0.000 0.456 94 T N 1.515 116.089 114.554 0.034 0.000 2.720 94 T HA -0.101 4.249 4.350 0.000 0.000 0.268 94 T C 2.269 176.995 174.700 0.043 0.000 1.037 94 T CA 0.626 62.723 62.100 -0.005 0.000 1.144 94 T CB -0.268 68.535 68.868 -0.109 0.000 0.864 94 T HN 0.120 nan 8.240 nan 0.000 0.444 95 L N 0.576 121.829 121.223 0.050 0.000 2.056 95 L HA -0.118 4.222 4.340 0.000 0.000 0.207 95 L C 2.874 179.727 176.870 -0.028 0.000 1.078 95 L CA 1.210 56.074 54.840 0.039 0.000 0.749 95 L CB -0.503 41.619 42.059 0.105 0.000 0.901 95 L HN 0.210 nan 8.230 nan 0.000 0.433 96 Q N 0.540 120.250 119.800 -0.151 0.000 2.124 96 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 96 Q C 1.932 177.923 176.000 -0.015 0.000 0.977 96 Q CA 1.629 57.347 55.803 -0.142 0.000 0.850 96 Q CB -0.017 28.582 28.738 -0.233 0.000 0.901 96 Q HN 0.432 nan 8.270 nan 0.000 0.429 97 E N -0.174 120.045 120.200 0.032 0.000 2.065 97 E HA -0.232 4.118 4.350 0.000 0.000 0.201 97 E C 1.970 178.643 176.600 0.120 0.000 1.016 97 E CA 1.747 58.201 56.400 0.090 0.000 0.818 97 E CB -0.344 29.437 29.700 0.134 0.000 0.749 97 E HN 0.471 nan 8.360 nan 0.000 0.453 98 I N 1.050 121.695 120.570 0.125 0.000 2.179 98 I HA -0.281 3.889 4.170 0.000 0.000 0.242 98 I C 2.625 178.801 176.117 0.100 0.000 1.088 98 I CA 1.002 62.375 61.300 0.122 0.000 1.357 98 I CB -0.486 37.612 38.000 0.164 0.000 1.051 98 I HN 0.092 nan 8.210 nan 0.000 0.409 99 A N 0.676 123.534 122.820 0.063 0.000 1.858 99 A HA -0.214 4.106 4.320 0.000 0.000 0.216 99 A C 2.424 180.017 177.584 0.015 0.000 1.190 99 A CA 2.599 54.658 52.037 0.036 0.000 0.617 99 A CB -1.210 17.793 19.000 0.004 0.000 0.827 99 A HN 0.382 nan 8.150 nan 0.000 0.443 100 T N -1.549 113.019 114.554 0.022 0.000 2.720 100 T HA -0.199 4.152 4.350 0.000 0.000 0.268 100 T C 1.740 176.440 174.700 0.000 0.000 1.037 100 T CA 1.725 63.829 62.100 0.006 0.000 1.144 100 T CB -0.487 68.393 68.868 0.020 0.000 0.864 100 T HN 0.554 nan 8.240 nan 0.000 0.444 101 Y N 1.645 121.904 120.300 -0.068 0.000 2.102 101 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 101 Y C 1.974 177.770 175.900 -0.173 0.000 1.178 101 Y CA 1.442 59.487 58.100 -0.092 0.000 1.146 101 Y CB -0.438 37.971 38.460 -0.085 0.000 0.968 101 Y HN 0.153 nan 8.280 nan 0.000 0.504 102 L N -0.829 120.303 121.223 -0.152 0.000 2.095 102 L HA -0.175 4.165 4.340 0.000 0.000 0.204 102 L C 2.421 179.053 176.870 -0.397 0.000 1.080 102 L CA 0.837 55.410 54.840 -0.445 0.000 0.759 102 L CB -0.555 41.292 42.059 -0.354 0.000 0.914 102 L HN 0.246 nan 8.230 nan 0.000 0.439 103 L N -0.311 120.770 121.223 -0.237 0.000 2.131 103 L HA -0.205 4.135 4.340 0.000 0.000 0.210 103 L C 2.402 179.168 176.870 -0.174 0.000 1.092 103 L CA 1.210 55.935 54.840 -0.192 0.000 0.759 103 L CB -0.442 41.557 42.059 -0.101 0.000 0.903 103 L HN 0.310 nan 8.230 nan 0.000 0.435 104 E N -0.125 119.969 120.200 -0.177 0.000 2.268 104 E HA -0.155 4.195 4.350 0.000 0.000 0.195 104 E C 1.795 178.295 176.600 -0.167 0.000 0.995 104 E CA 0.711 57.016 56.400 -0.159 0.000 0.836 104 E CB 0.138 29.741 29.700 -0.163 0.000 0.763 104 E HN 0.440 nan 8.360 nan 0.000 0.491 105 R N -0.462 119.920 120.500 -0.197 0.000 2.437 105 R HA 0.142 4.483 4.340 0.000 0.000 0.257 105 R C 0.177 176.465 176.300 -0.021 0.000 0.927 105 R CA 0.113 56.162 56.100 -0.085 0.000 1.078 105 R CB 1.226 31.522 30.300 -0.007 0.000 1.161 105 R HN -0.137 nan 8.270 nan 0.000 0.529 106 T N -0.887 113.584 114.554 -0.140 0.000 2.916 106 T HA 0.186 4.537 4.350 0.000 0.000 0.305 106 T C 0.118 174.727 174.700 -0.153 0.000 1.119 106 T CA -0.601 61.396 62.100 -0.171 0.000 1.008 106 T CB 2.010 70.655 68.868 -0.372 0.000 1.129 106 T HN 0.033 nan 8.240 nan 0.000 0.480 107 E N 1.940 122.090 120.200 -0.084 0.000 2.442 107 E HA 0.138 4.488 4.350 0.000 0.000 0.195 107 E C 0.247 176.828 176.600 -0.031 0.000 1.030 107 E CA 0.000 56.372 56.400 -0.047 0.000 0.869 107 E CB 0.203 29.899 29.700 -0.007 0.000 0.857 107 E HN 0.454 nan 8.360 nan 0.000 0.505 108 L N 1.841 123.037 121.223 -0.045 0.000 2.490 108 L HA -0.013 4.327 4.340 0.000 0.000 0.274 108 L C 0.374 177.251 176.870 0.012 0.000 1.201 108 L CA 0.597 55.428 54.840 -0.015 0.000 0.869 108 L CB 0.426 42.491 42.059 0.011 0.000 1.123 108 L HN -0.167 nan 8.230 nan 0.000 0.484 109 R N 4.100 124.616 120.500 0.028 0.000 2.587 109 R HA 0.356 4.696 4.340 0.000 0.000 0.283 109 R C -2.441 173.892 176.300 0.056 0.000 1.472 109 R CA -1.806 54.324 56.100 0.050 0.000 1.578 109 R CB 0.363 30.682 30.300 0.033 0.000 1.130 109 R HN 0.347 nan 8.270 nan 0.000 0.602 110 P HA 0.251 nan 4.420 nan 0.000 0.277 110 P C 0.084 177.417 177.300 0.056 0.000 1.240 110 P CA -0.407 62.718 63.100 0.042 0.000 0.798 110 P CB 1.492 33.211 31.700 0.031 0.000 0.979 111 K N 0.282 120.713 120.400 0.052 0.000 2.353 111 K HA 0.218 4.539 4.320 0.000 0.000 0.195 111 K C 0.058 176.715 176.600 0.094 0.000 1.031 111 K CA 0.166 56.499 56.287 0.078 0.000 1.079 111 K CB 0.451 32.999 32.500 0.079 0.000 0.857 111 K HN 0.251 nan 8.250 nan 0.000 0.535 112 V N 0.894 120.840 119.914 0.054 0.000 2.444 112 V HA 0.482 4.603 4.120 0.000 0.000 0.294 112 V C 0.196 176.305 176.094 0.024 0.000 1.022 112 V CA -1.218 61.119 62.300 0.062 0.000 0.850 112 V CB 1.567 33.405 31.823 0.025 0.000 0.992 112 V HN 0.175 nan 8.190 nan 0.000 0.426 113 G N 4.557 113.379 108.800 0.035 0.000 2.367 113 G HA2 0.745 4.706 3.960 0.000 0.000 0.314 113 G HA3 0.745 4.706 3.960 0.000 0.000 0.314 113 G C -0.845 174.055 174.900 -0.001 0.000 1.130 113 G CA -0.447 44.646 45.100 -0.013 0.000 0.864 113 G HN 0.624 nan 8.290 nan 0.000 0.486 114 I N 2.000 122.552 120.570 -0.030 0.000 2.447 114 I HA 0.311 4.481 4.170 0.000 0.000 0.287 114 I C -0.433 175.656 176.117 -0.046 0.000 1.023 114 I CA -0.591 60.699 61.300 -0.017 0.000 1.083 114 I CB 2.221 40.222 38.000 0.002 0.000 1.245 114 I HN 0.235 nan 8.210 nan 0.000 0.434 115 I N 5.292 125.821 120.570 -0.067 0.000 2.312 115 I HA 0.286 4.456 4.170 0.000 0.000 0.290 115 I C -0.388 175.671 176.117 -0.096 0.000 1.008 115 I CA -0.455 60.792 61.300 -0.089 0.000 1.226 115 I CB 1.009 38.936 38.000 -0.123 0.000 1.371 115 I HN 0.527 nan 8.210 nan 0.000 0.468 116 C N 5.837 125.095 119.300 -0.071 0.000 2.394 116 C HA 0.562 5.022 4.460 0.000 0.000 0.362 116 C C 1.285 176.227 174.990 -0.080 0.000 1.268 116 C CA -0.454 58.520 59.018 -0.074 0.000 1.828 116 C CB -0.301 27.404 27.740 -0.058 0.000 2.442 116 C HN 0.975 nan 8.230 nan 0.000 0.549 117 G N 2.200 110.962 108.800 -0.063 0.000 2.574 117 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 117 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 117 G C -0.267 174.613 174.900 -0.034 0.000 1.422 117 G CA -0.300 44.826 45.100 0.045 0.000 1.051 117 G HN 0.684 nan 8.290 nan 0.000 0.560 118 S N -0.332 115.472 115.700 0.173 0.000 2.481 118 S HA 0.408 4.879 4.470 0.000 0.000 0.282 118 S C 1.232 175.856 174.600 0.039 0.000 1.243 118 S CA 0.876 59.172 58.200 0.160 0.000 1.078 118 S CB 0.409 63.856 63.200 0.412 0.000 0.916 118 S HN 1.880 nan 8.310 nan 0.000 0.495 119 G N 2.685 111.463 108.800 -0.037 0.000 2.176 119 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 119 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 119 G C 0.374 175.266 174.900 -0.013 0.000 0.979 119 G CA 0.141 45.225 45.100 -0.025 0.000 0.641 119 G HN 0.629 nan 8.290 nan 0.000 0.530 120 L N 0.733 121.937 121.223 -0.030 0.000 2.766 120 L HA 0.403 4.744 4.340 0.000 0.000 0.242 120 L C 2.566 179.423 176.870 -0.022 0.000 1.136 120 L CA 0.783 55.622 54.840 -0.002 0.000 0.933 120 L CB 0.337 42.399 42.059 0.004 0.000 1.241 120 L HN 0.199 nan 8.230 nan 0.000 0.522 121 G N 0.166 108.929 108.800 -0.061 0.000 2.448 121 G HA2 -0.284 3.677 3.960 0.000 0.000 0.219 121 G HA3 -0.284 3.677 3.960 0.000 0.000 0.219 121 G C 1.662 176.548 174.900 -0.023 0.000 1.127 121 G CA 1.428 46.492 45.100 -0.059 0.000 0.766 121 G HN 0.433 nan 8.290 nan 0.000 0.552 122 T N -0.443 114.106 114.554 -0.007 0.000 3.025 122 T HA 0.062 4.413 4.350 0.000 0.000 0.270 122 T C 2.293 177.005 174.700 0.021 0.000 1.126 122 T CA 0.658 62.762 62.100 0.007 0.000 1.105 122 T CB -0.214 68.662 68.868 0.012 0.000 0.884 122 T HN 0.223 nan 8.240 nan 0.000 0.522 123 L N 0.688 121.929 121.223 0.030 0.000 2.042 123 L HA -0.064 4.276 4.340 0.000 0.000 0.210 123 L C 3.265 180.152 176.870 0.028 0.000 1.076 123 L CA 1.447 56.315 54.840 0.046 0.000 0.749 123 L CB -0.751 41.346 42.059 0.063 0.000 0.893 123 L HN 0.420 nan 8.230 nan 0.000 0.432 124 A N -0.469 122.358 122.820 0.011 0.000 2.015 124 A HA -0.191 4.129 4.320 0.000 0.000 0.219 124 A C 2.071 179.662 177.584 0.011 0.000 1.163 124 A CA 1.343 53.383 52.037 0.005 0.000 0.646 124 A CB -0.372 18.623 19.000 -0.008 0.000 0.806 124 A HN 0.469 nan 8.150 nan 0.000 0.448 125 E N -0.322 119.885 120.200 0.011 0.000 2.418 125 E HA -0.131 4.219 4.350 0.000 0.000 0.197 125 E C 1.552 178.165 176.600 0.021 0.000 1.026 125 E CA 0.681 57.089 56.400 0.014 0.000 0.862 125 E CB -0.056 29.650 29.700 0.010 0.000 0.799 125 E HN 0.732 nan 8.360 nan 0.000 0.518 126 Q N 0.111 119.927 119.800 0.027 0.000 2.360 126 Q HA 0.124 4.465 4.340 0.000 0.000 0.202 126 Q C 0.335 176.359 176.000 0.039 0.000 0.915 126 Q CA -0.035 55.787 55.803 0.032 0.000 0.943 126 Q CB 0.413 29.172 28.738 0.036 0.000 1.064 126 Q HN 0.251 nan 8.270 nan 0.000 0.511 127 L N 1.624 122.871 121.223 0.041 0.000 2.467 127 L HA 0.138 4.478 4.340 0.000 0.000 0.270 127 L C 0.727 177.642 176.870 0.075 0.000 1.205 127 L CA 0.005 54.880 54.840 0.058 0.000 0.828 127 L CB 0.326 42.413 42.059 0.046 0.000 1.101 127 L HN 0.070 nan 8.230 nan 0.000 0.479 128 T N -3.032 111.595 114.554 0.122 0.000 2.942 128 T HA 0.349 4.699 4.350 0.000 0.000 0.289 128 T C -0.237 174.584 174.700 0.201 0.000 1.044 128 T CA -0.717 61.457 62.100 0.123 0.000 1.023 128 T CB 1.618 70.538 68.868 0.087 0.000 1.123 128 T HN 0.660 nan 8.240 nan 0.000 0.512 129 D N -0.321 120.164 120.400 0.141 0.000 2.697 129 D HA -0.121 4.520 4.640 0.000 0.000 0.238 129 D C 0.256 176.655 176.300 0.165 0.000 1.152 129 D CA 1.065 55.164 54.000 0.164 0.000 0.666 129 D CB -1.369 39.594 40.800 0.272 0.000 1.037 129 D HN 0.865 nan 8.370 nan 0.000 0.423 130 V N -1.862 118.111 119.914 0.098 0.000 2.649 130 V HA 0.456 4.576 4.120 0.000 0.000 0.292 130 V C 0.292 176.410 176.094 0.040 0.000 1.055 130 V CA -0.384 61.965 62.300 0.081 0.000 1.023 130 V CB 1.854 33.712 31.823 0.058 0.000 0.992 130 V HN 0.053 nan 8.190 nan 0.000 0.480 131 D N 3.766 124.207 120.400 0.067 0.000 2.349 131 D HA 0.406 5.046 4.640 0.000 0.000 0.232 131 D C -0.476 175.807 176.300 -0.028 0.000 1.071 131 D CA 0.220 54.190 54.000 -0.050 0.000 0.832 131 D CB 1.826 42.598 40.800 -0.047 0.000 1.086 131 D HN 0.724 nan 8.370 nan 0.000 0.504 132 S N 2.166 117.718 115.700 -0.246 0.000 2.472 132 S HA 0.647 5.117 4.470 0.000 0.000 0.303 132 S C -1.238 173.137 174.600 -0.376 0.000 1.099 132 S CA -0.654 57.466 58.200 -0.134 0.000 1.077 132 S CB 0.379 63.535 63.200 -0.073 0.000 1.031 132 S HN 0.235 nan 8.310 nan 0.000 0.487 133 F N 2.523 122.536 119.950 0.106 0.000 2.496 133 F HA 0.326 4.854 4.527 0.000 0.000 0.341 133 F C 0.061 175.900 175.800 0.064 0.000 1.134 133 F CA -1.063 56.997 58.000 0.101 0.000 0.968 133 F CB 1.235 40.324 39.000 0.149 0.000 1.205 133 F HN 0.407 nan 8.300 nan 0.000 0.436 134 D N 1.938 122.443 120.400 0.175 0.000 2.488 134 D HA -0.080 4.560 4.640 0.000 0.000 0.238 134 D C 1.007 177.451 176.300 0.239 0.000 1.138 134 D CA 0.467 54.535 54.000 0.113 0.000 0.873 134 D CB 0.500 41.353 40.800 0.088 0.000 1.183 134 D HN 0.375 nan 8.370 nan 0.000 0.458 135 Y N 1.297 121.710 120.300 0.189 0.000 2.256 135 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 135 Y C 2.074 178.089 175.900 0.191 0.000 1.155 135 Y CA 0.874 59.123 58.100 0.248 0.000 1.203 135 Y CB -0.543 38.200 38.460 0.472 0.000 0.980 135 Y HN 0.437 nan 8.280 nan 0.000 0.530 136 E N -0.692 119.693 120.200 0.308 0.000 2.171 136 E HA -0.173 4.177 4.350 0.000 0.000 0.197 136 E C 2.259 178.934 176.600 0.125 0.000 0.997 136 E CA 2.041 58.555 56.400 0.190 0.000 0.810 136 E CB -0.480 29.306 29.700 0.143 0.000 0.738 136 E HN 0.554 nan 8.360 nan 0.000 0.467 137 T N -2.106 112.527 114.554 0.131 0.000 3.065 137 T HA 0.144 4.494 4.350 0.000 0.000 0.252 137 T C 0.730 175.420 174.700 -0.016 0.000 1.099 137 T CA -0.190 61.968 62.100 0.097 0.000 1.063 137 T CB -0.136 68.840 68.868 0.180 0.000 0.948 137 T HN -0.049 nan 8.240 nan 0.000 0.506 138 I N 3.725 124.256 120.570 -0.066 0.000 2.396 138 I HA 0.306 4.476 4.170 0.000 0.000 0.289 138 I C -2.208 173.723 176.117 -0.309 0.000 1.056 138 I CA -2.803 58.293 61.300 -0.339 0.000 1.365 138 I CB 0.779 38.447 38.000 -0.555 0.000 1.407 138 I HN -0.024 nan 8.210 nan 0.000 0.509 139 P HA -0.093 nan 4.420 nan 0.000 0.262 139 P C -0.161 177.055 177.300 -0.141 0.000 1.182 139 P CA 0.650 63.492 63.100 -0.430 0.000 0.761 139 P CB 0.135 31.546 31.700 -0.482 0.000 0.795 140 H N -1.328 117.769 119.070 0.045 0.000 3.211 140 H HA -0.186 4.370 4.556 0.000 0.000 0.240 140 H C -0.032 175.396 175.328 0.167 0.000 1.148 140 H CA 0.466 56.586 56.048 0.120 0.000 1.160 140 H CB -2.150 27.735 29.762 0.205 0.000 1.232 140 H HN 0.360 nan 8.280 nan 0.000 0.321 141 F N 2.616 122.549 119.950 -0.028 0.000 2.396 141 F HA 0.340 4.867 4.527 0.000 0.000 0.343 141 F C -1.430 174.216 175.800 -0.256 0.000 1.104 141 F CA -2.069 55.846 58.000 -0.142 0.000 1.161 141 F CB 0.803 39.743 39.000 -0.100 0.000 1.146 141 F HN -0.172 nan 8.300 nan 0.000 0.522 142 P HA 0.226 nan 4.420 nan 0.000 0.273 142 P C -1.151 175.858 177.300 -0.485 0.000 1.250 142 P CA -0.302 62.218 63.100 -0.968 0.000 0.793 142 P CB 0.602 30.949 31.700 -2.255 0.000 1.011 143 V N -2.539 117.319 119.914 -0.093 0.000 2.815 143 V HA 0.569 4.689 4.120 0.000 0.000 0.314 143 V C -0.213 176.239 176.094 0.596 0.000 1.064 143 V CA -0.706 61.830 62.300 0.395 0.000 0.952 143 V CB 1.755 33.766 31.823 0.313 0.000 1.020 143 V HN 0.369 nan 8.190 nan 0.000 0.439 144 S N 2.237 118.380 115.700 0.738 0.000 2.474 144 S HA 0.331 4.801 4.470 0.000 0.000 0.276 144 S C 1.164 175.995 174.600 0.384 0.000 1.227 144 S CA 0.262 58.813 58.200 0.585 0.000 1.050 144 S CB 0.914 64.421 63.200 0.512 0.000 0.939 144 S HN 1.172 nan 8.310 nan 0.000 0.490 145 T N -0.545 114.200 114.554 0.318 0.000 3.069 145 T HA 0.188 4.538 4.350 0.000 0.000 0.252 145 T C 0.368 175.166 174.700 0.164 0.000 1.053 145 T CA -0.161 62.062 62.100 0.205 0.000 0.964 145 T CB -0.072 68.880 68.868 0.140 0.000 1.005 145 T HN 0.282 nan 8.240 nan 0.000 0.532 146 V N 2.772 122.792 119.914 0.176 0.000 2.461 146 V HA 0.646 4.766 4.120 0.000 0.000 0.275 146 V C 1.034 177.290 176.094 0.269 0.000 1.047 146 V CA -1.277 61.098 62.300 0.125 0.000 0.955 146 V CB 0.318 32.105 31.823 -0.060 0.000 0.988 146 V HN 0.674 nan 8.190 nan 0.000 0.471 147 A N 4.245 127.213 122.820 0.246 0.000 2.587 147 A HA 0.436 4.756 4.320 0.000 0.000 0.235 147 A C 1.623 179.470 177.584 0.438 0.000 1.044 147 A CA 0.778 53.003 52.037 0.314 0.000 0.754 147 A CB -0.600 18.584 19.000 0.307 0.000 0.968 147 A HN 2.218 nan 8.150 nan 0.000 0.509 148 G N 1.503 110.467 108.800 0.272 0.000 2.205 148 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 148 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 148 G C 0.099 175.066 174.900 0.112 0.000 0.980 148 G CA 0.819 46.023 45.100 0.175 0.000 0.632 148 G HN 1.217 nan 8.290 nan 0.000 0.533 149 H N 0.438 119.612 119.070 0.174 0.000 2.787 149 H HA 0.512 5.069 4.556 0.000 0.000 0.275 149 H C 1.629 177.014 175.328 0.095 0.000 1.183 149 H CA 0.087 56.224 56.048 0.148 0.000 1.290 149 H CB 1.218 31.112 29.762 0.219 0.000 1.438 149 H HN 0.043 nan 8.280 nan 0.000 0.487 150 V N 2.431 122.385 119.914 0.067 0.000 2.332 150 V HA -0.152 3.968 4.120 0.000 0.000 0.248 150 V C 1.720 177.784 176.094 -0.050 0.000 1.055 150 V CA 1.914 64.221 62.300 0.012 0.000 1.038 150 V CB -0.867 30.936 31.823 -0.034 0.000 0.651 150 V HN 1.137 nan 8.190 nan 0.000 0.450 151 G N 0.612 109.295 108.800 -0.195 0.000 2.414 151 G HA2 -0.203 3.757 3.960 0.000 0.000 0.256 151 G HA3 -0.203 3.757 3.960 0.000 0.000 0.256 151 G C -0.161 174.072 174.900 -1.112 0.000 1.128 151 G CA -0.145 44.583 45.100 -0.619 0.000 0.944 151 G HN 0.552 nan 8.290 nan 0.000 0.500 152 R N -1.039 118.892 120.500 -0.950 0.000 2.673 152 R HA 0.612 4.953 4.340 0.000 0.000 0.281 152 R C -0.824 175.392 176.300 -0.140 0.000 0.991 152 R CA -1.122 54.695 56.100 -0.472 0.000 0.896 152 R CB 1.879 32.085 30.300 -0.157 0.000 1.201 152 R HN 0.165 nan 8.270 nan 0.000 0.457 153 L N 3.367 124.723 121.223 0.222 0.000 2.260 153 L HA 0.347 4.687 4.340 0.000 0.000 0.289 153 L C -1.019 176.009 176.870 0.263 0.000 1.057 153 L CA -0.230 54.783 54.840 0.288 0.000 0.811 153 L CB 1.546 43.790 42.059 0.308 0.000 1.184 153 L HN 0.356 nan 8.230 nan 0.000 0.429 154 V N 6.298 126.258 119.914 0.077 0.000 2.378 154 V HA 0.400 4.520 4.120 0.000 0.000 0.288 154 V C -0.356 175.737 176.094 -0.003 0.000 1.016 154 V CA -0.497 61.862 62.300 0.098 0.000 0.840 154 V CB 1.018 32.863 31.823 0.037 0.000 0.994 154 V HN 0.462 nan 8.190 nan 0.000 0.431 155 F N 3.146 123.154 119.950 0.096 0.000 2.404 155 F HA 0.823 5.350 4.527 0.000 0.000 0.354 155 F C 0.890 176.672 175.800 -0.029 0.000 1.122 155 F CA 0.031 58.052 58.000 0.034 0.000 1.080 155 F CB 1.967 41.013 39.000 0.078 0.000 1.131 155 F HN 0.679 nan 8.300 nan 0.000 0.471 156 G N 1.869 110.685 108.800 0.027 0.000 2.550 156 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 156 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 156 G C -2.347 172.438 174.900 -0.193 0.000 1.402 156 G CA -0.758 44.326 45.100 -0.026 0.000 0.784 156 G HN 0.291 nan 8.290 nan 0.000 0.482 157 Y N -0.257 120.060 120.300 0.027 0.000 2.341 157 Y HA 0.526 5.077 4.550 0.000 0.000 0.340 157 Y C 0.193 176.087 175.900 -0.010 0.000 0.997 157 Y CA -0.535 57.563 58.100 -0.002 0.000 1.149 157 Y CB 1.832 40.285 38.460 -0.011 0.000 1.171 157 Y HN 0.337 nan 8.280 nan 0.000 0.494 158 L N 4.229 125.499 121.223 0.079 0.000 2.259 158 L HA 0.584 4.925 4.340 0.000 0.000 0.288 158 L C 0.535 177.429 176.870 0.040 0.000 1.051 158 L CA -0.505 54.364 54.840 0.049 0.000 0.824 158 L CB 0.009 42.078 42.059 0.017 0.000 1.206 158 L HN 0.799 nan 8.230 nan 0.000 0.429 159 A N 4.077 126.923 122.820 0.043 0.000 2.511 159 A HA 0.042 4.362 4.320 0.000 0.000 0.297 159 A C 1.569 179.163 177.584 0.017 0.000 1.476 159 A CA 1.319 53.369 52.037 0.022 0.000 0.757 159 A CB -2.036 16.966 19.000 0.004 0.000 1.072 159 A HN 2.274 nan 8.150 nan 0.000 0.413 160 G N -3.381 105.454 108.800 0.060 0.000 2.205 160 G HA2 -0.052 3.908 3.960 0.000 0.000 0.261 160 G HA3 -0.052 3.908 3.960 0.000 0.000 0.261 160 G C 0.345 175.323 174.900 0.129 0.000 0.980 160 G CA 0.493 45.626 45.100 0.055 0.000 0.632 160 G HN 1.894 nan 8.290 nan 0.000 0.533 161 V N 3.047 122.986 119.914 0.042 0.000 2.394 161 V HA 0.495 4.615 4.120 0.000 0.000 0.282 161 V C -1.694 174.352 176.094 -0.079 0.000 1.031 161 V CA -1.750 60.477 62.300 -0.121 0.000 0.881 161 V CB 1.712 33.392 31.823 -0.238 0.000 0.982 161 V HN 0.176 nan 8.190 nan 0.000 0.451 162 P HA 0.178 nan 4.420 nan 0.000 0.271 162 P C -0.555 176.644 177.300 -0.168 0.000 1.233 162 P CA 0.326 63.205 63.100 -0.369 0.000 0.764 162 P CB 1.116 32.615 31.700 -0.336 0.000 0.825 163 V N 1.118 120.938 119.914 -0.158 0.000 3.074 163 V HA 0.693 4.813 4.120 0.000 0.000 0.314 163 V C -0.539 175.465 176.094 -0.149 0.000 1.117 163 V CA -1.363 60.876 62.300 -0.102 0.000 1.014 163 V CB 2.514 34.296 31.823 -0.068 0.000 1.057 163 V HN 0.437 nan 8.190 nan 0.000 0.438 164 M N 3.189 122.664 119.600 -0.208 0.000 2.134 164 M HA 0.649 5.129 4.480 0.000 0.000 0.310 164 M C -1.453 174.680 176.300 -0.277 0.000 0.966 164 M CA -0.300 54.726 55.300 -0.458 0.000 0.922 164 M CB 1.167 33.469 32.600 -0.496 0.000 1.537 164 M HN 1.008 nan 8.290 nan 0.000 0.424 165 C N 6.920 126.072 119.300 -0.247 0.000 2.322 165 C HA 0.545 5.005 4.460 0.000 0.000 0.324 165 C C -0.102 174.858 174.990 -0.051 0.000 1.249 165 C CA -0.656 58.295 59.018 -0.111 0.000 1.453 165 C CB 0.640 28.340 27.740 -0.068 0.000 2.145 165 C HN 1.013 nan 8.230 nan 0.000 0.466 166 M N 5.042 124.636 119.600 -0.010 0.000 2.341 166 M HA 0.147 4.627 4.480 0.000 0.000 0.336 166 M C 0.377 176.709 176.300 0.053 0.000 1.489 166 M CA 0.542 55.895 55.300 0.089 0.000 1.278 166 M CB 0.300 32.925 32.600 0.042 0.000 1.657 166 M HN 0.685 nan 8.290 nan 0.000 0.455 167 Q N 3.609 123.432 119.800 0.040 0.000 2.472 167 Q HA 0.413 4.753 4.340 0.000 0.000 0.227 167 Q C -0.090 175.892 176.000 -0.031 0.000 1.156 167 Q CA -0.056 55.730 55.803 -0.028 0.000 0.924 167 Q CB 0.406 29.109 28.738 -0.058 0.000 1.354 167 Q HN 0.921 nan 8.270 nan 0.000 0.525 168 G N 2.756 111.553 108.800 -0.004 0.000 2.712 168 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 168 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 168 G C -0.960 174.034 174.900 0.156 0.000 1.181 168 G CA -0.366 44.813 45.100 0.132 0.000 0.762 168 G HN 0.782 nan 8.290 nan 0.000 0.641 169 R N -0.606 120.026 120.500 0.220 0.000 3.045 169 R HA 0.928 5.269 4.340 0.000 0.000 0.245 169 R C -1.091 174.847 176.300 -0.604 0.000 1.333 169 R CA -1.136 54.704 56.100 -0.434 0.000 1.036 169 R CB 0.824 30.921 30.300 -0.339 0.000 1.340 169 R HN 0.585 nan 8.270 nan 0.000 0.488 170 F N 0.279 120.058 119.950 -0.284 0.000 2.495 170 F HA 0.529 5.056 4.527 0.000 0.000 0.327 170 F C 0.082 175.667 175.800 -0.358 0.000 1.103 170 F CA -0.720 57.157 58.000 -0.205 0.000 0.949 170 F CB 1.598 40.458 39.000 -0.234 0.000 1.142 170 F HN 0.300 nan 8.300 nan 0.000 0.457 171 H N 0.475 119.590 119.070 0.075 0.000 2.690 171 H HA 0.177 4.733 4.556 0.000 0.000 0.368 171 H C 0.315 175.486 175.328 -0.262 0.000 1.150 171 H CA -0.571 55.318 56.048 -0.264 0.000 1.174 171 H CB 1.963 31.125 29.762 -1.000 0.000 1.684 171 H HN 0.710 nan 8.280 nan 0.000 0.538 172 H N 2.492 121.460 119.070 -0.171 0.000 2.387 172 H HA -0.187 4.370 4.556 0.000 0.000 0.299 172 H C 1.694 176.931 175.328 -0.152 0.000 1.090 172 H CA 2.215 58.176 56.048 -0.145 0.000 1.332 172 H CB -0.057 29.630 29.762 -0.125 0.000 1.386 172 H HN 0.662 nan 8.280 nan 0.000 0.516 173 Y N -0.175 120.104 120.300 -0.034 0.000 2.569 173 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 173 Y C 1.577 177.357 175.900 -0.201 0.000 1.144 173 Y CA 0.802 58.808 58.100 -0.156 0.000 1.321 173 Y CB -0.728 37.649 38.460 -0.138 0.000 0.982 173 Y HN 0.248 nan 8.280 nan 0.000 0.558 174 E N 0.391 120.395 120.200 -0.327 0.000 2.427 174 E HA 0.133 4.484 4.350 0.000 0.000 0.196 174 E C 1.682 177.966 176.600 -0.526 0.000 1.028 174 E CA 0.576 56.749 56.400 -0.378 0.000 0.864 174 E CB -0.194 29.194 29.700 -0.520 0.000 0.813 174 E HN 0.749 nan 8.360 nan 0.000 0.514 175 G N 0.526 109.061 108.800 -0.443 0.000 2.179 175 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 175 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 175 G C -0.362 174.361 174.900 -0.295 0.000 0.990 175 G CA -0.348 44.526 45.100 -0.376 0.000 0.646 175 G HN 0.139 nan 8.290 nan 0.000 0.517 176 Y N 1.506 121.745 120.300 -0.101 0.000 2.359 176 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 176 Y C -1.679 174.258 175.900 0.063 0.000 1.058 176 Y CA -2.917 55.151 58.100 -0.053 0.000 1.244 176 Y CB 0.376 38.787 38.460 -0.081 0.000 1.187 176 Y HN -0.013 nan 8.280 nan 0.000 0.510 177 P HA 0.011 nan 4.420 nan 0.000 0.268 177 P C 0.857 178.187 177.300 0.049 0.000 1.208 177 P CA 0.048 63.253 63.100 0.175 0.000 0.777 177 P CB 0.853 32.603 31.700 0.084 0.000 0.875 178 L N 1.437 122.561 121.223 -0.165 0.000 2.079 178 L HA -0.261 4.079 4.340 0.000 0.000 0.210 178 L C 2.349 179.131 176.870 -0.147 0.000 1.081 178 L CA 2.134 56.763 54.840 -0.351 0.000 0.752 178 L CB -1.138 40.619 42.059 -0.503 0.000 0.896 178 L HN 0.429 nan 8.230 nan 0.000 0.433 179 A N 0.177 122.948 122.820 -0.081 0.000 1.972 179 A HA -0.257 4.064 4.320 0.000 0.000 0.219 179 A C 2.405 179.947 177.584 -0.069 0.000 1.169 179 A CA 2.029 54.034 52.037 -0.053 0.000 0.635 179 A CB -0.396 18.598 19.000 -0.010 0.000 0.810 179 A HN 0.362 nan 8.150 nan 0.000 0.446 180 K N -0.734 119.651 120.400 -0.025 0.000 2.062 180 K HA -0.108 4.212 4.320 0.000 0.000 0.205 180 K C 1.875 178.330 176.600 -0.242 0.000 1.051 180 K CA 1.555 57.780 56.287 -0.104 0.000 0.941 180 K CB -0.416 32.087 32.500 0.005 0.000 0.719 180 K HN 0.499 nan 8.250 nan 0.000 0.440 181 C N 0.301 119.549 119.300 -0.087 0.000 2.422 181 C HA -0.007 4.454 4.460 0.000 0.000 0.279 181 C C 2.674 177.685 174.990 0.036 0.000 1.305 181 C CA 0.927 59.975 59.018 0.050 0.000 1.757 181 C CB -0.800 27.016 27.740 0.126 0.000 1.962 181 C HN 0.629 nan 8.230 nan 0.000 0.499 182 A N -0.280 122.531 122.820 -0.015 0.000 2.147 182 A HA 0.053 4.373 4.320 0.000 0.000 0.211 182 A C 2.086 179.558 177.584 -0.186 0.000 1.160 182 A CA 0.681 52.686 52.037 -0.054 0.000 0.781 182 A CB -0.597 18.397 19.000 -0.009 0.000 0.842 182 A HN 0.507 nan 8.150 nan 0.000 0.475 183 M N 0.899 120.314 119.600 -0.309 0.000 2.116 183 M HA -0.150 4.330 4.480 0.000 0.000 0.255 183 M C -1.203 174.885 176.300 -0.354 0.000 1.075 183 M CA 2.348 57.363 55.300 -0.475 0.000 1.087 183 M CB -1.637 30.393 32.600 -0.950 0.000 1.340 183 M HN 0.129 nan 8.290 nan 0.000 0.402 184 P HA -0.079 nan 4.420 nan 0.000 0.222 184 P C 1.765 179.024 177.300 -0.067 0.000 1.147 184 P CA 1.003 64.033 63.100 -0.118 0.000 0.790 184 P CB -0.191 31.451 31.700 -0.095 0.000 0.780 185 V N 0.109 119.956 119.914 -0.112 0.000 2.427 185 V HA -0.220 3.900 4.120 0.000 0.000 0.248 185 V C 2.463 178.515 176.094 -0.070 0.000 1.051 185 V CA 1.643 63.891 62.300 -0.087 0.000 1.048 185 V CB -0.891 30.865 31.823 -0.111 0.000 0.666 185 V HN 0.111 nan 8.190 nan 0.000 0.456 186 R N 0.020 120.431 120.500 -0.148 0.000 2.092 186 R HA -0.061 4.279 4.340 0.000 0.000 0.231 186 R C 2.280 178.621 176.300 0.068 0.000 1.119 186 R CA 1.154 57.166 56.100 -0.146 0.000 0.970 186 R CB -0.968 29.074 30.300 -0.430 0.000 0.864 186 R HN 0.468 nan 8.270 nan 0.000 0.440 187 V N 1.913 121.841 119.914 0.023 0.000 2.261 187 V HA -0.279 3.841 4.120 0.000 0.000 0.246 187 V C 2.558 178.706 176.094 0.089 0.000 1.047 187 V CA 1.879 64.222 62.300 0.072 0.000 1.015 187 V CB -0.517 31.369 31.823 0.105 0.000 0.642 187 V HN 0.221 nan 8.190 nan 0.000 0.446 188 M N -0.436 119.209 119.600 0.075 0.000 2.089 188 M HA -0.285 4.195 4.480 0.000 0.000 0.257 188 M C 2.290 178.658 176.300 0.113 0.000 1.071 188 M CA 2.645 57.988 55.300 0.073 0.000 1.096 188 M CB -0.780 31.842 32.600 0.037 0.000 1.330 188 M HN 0.548 nan 8.290 nan 0.000 0.403 189 H N 0.617 119.711 119.070 0.040 0.000 2.290 189 H HA -0.102 4.454 4.556 0.000 0.000 0.298 189 H C 1.750 177.129 175.328 0.085 0.000 1.087 189 H CA 1.954 58.041 56.048 0.065 0.000 1.291 189 H CB -0.324 29.490 29.762 0.087 0.000 1.369 189 H HN 0.287 nan 8.280 nan 0.000 0.492 190 L N -0.116 121.083 121.223 -0.040 0.000 2.079 190 L HA -0.160 4.180 4.340 0.000 0.000 0.210 190 L C 2.465 179.283 176.870 -0.086 0.000 1.081 190 L CA 1.282 56.046 54.840 -0.126 0.000 0.752 190 L CB -0.373 41.664 42.059 -0.037 0.000 0.896 190 L HN 0.379 nan 8.230 nan 0.000 0.433 191 I N -0.506 120.059 120.570 -0.008 0.000 2.756 191 I HA -0.148 4.022 4.170 0.000 0.000 0.262 191 I C 1.588 177.715 176.117 0.016 0.000 1.225 191 I CA 1.055 62.372 61.300 0.029 0.000 1.472 191 I CB -0.273 37.797 38.000 0.115 0.000 1.094 191 I HN 0.522 nan 8.210 nan 0.000 0.454 192 G N -0.182 108.607 108.800 -0.017 0.000 2.168 192 G HA2 -0.210 3.750 3.960 0.000 0.000 0.197 192 G HA3 -0.210 3.750 3.960 0.000 0.000 0.197 192 G C 0.285 175.216 174.900 0.052 0.000 0.997 192 G CA -0.291 44.808 45.100 -0.003 0.000 0.658 192 G HN 0.284 nan 8.290 nan 0.000 0.513 193 C N 2.241 121.587 119.300 0.076 0.000 2.590 193 C HA 0.457 4.917 4.460 0.000 0.000 0.411 193 C C 2.231 177.305 174.990 0.139 0.000 1.420 193 C CA 0.993 60.074 59.018 0.105 0.000 1.643 193 C CB 0.040 27.833 27.740 0.088 0.000 2.528 193 C HN 0.724 nan 8.230 nan 0.000 0.606 194 T N -0.799 113.862 114.554 0.178 0.000 3.037 194 T HA 0.085 4.435 4.350 0.000 0.000 0.252 194 T C 0.205 174.955 174.700 0.083 0.000 1.073 194 T CA 0.641 62.845 62.100 0.173 0.000 1.091 194 T CB -0.036 68.980 68.868 0.246 0.000 0.935 194 T HN 0.766 nan 8.240 nan 0.000 0.488 195 H N 0.103 119.202 119.070 0.048 0.000 2.538 195 H HA 0.712 5.268 4.556 0.000 0.000 0.353 195 H C -1.338 174.015 175.328 0.042 0.000 1.109 195 H CA -1.199 54.878 56.048 0.049 0.000 1.192 195 H CB 1.706 31.504 29.762 0.059 0.000 1.555 195 H HN 0.092 nan 8.280 nan 0.000 0.518 196 L N 3.838 125.127 121.223 0.109 0.000 2.305 196 L HA 0.476 4.816 4.340 0.000 0.000 0.284 196 L C -1.112 175.835 176.870 0.129 0.000 1.013 196 L CA -0.217 54.669 54.840 0.078 0.000 0.819 196 L CB 0.453 42.514 42.059 0.003 0.000 1.227 196 L HN 0.610 nan 8.230 nan 0.000 0.417 197 I N 5.737 126.387 120.570 0.132 0.000 2.291 197 I HA 0.481 4.652 4.170 0.000 0.000 0.290 197 I C 0.179 176.293 176.117 -0.005 0.000 1.050 197 I CA -0.327 61.067 61.300 0.156 0.000 1.245 197 I CB 1.185 39.334 38.000 0.249 0.000 1.405 197 I HN 0.759 nan 8.210 nan 0.000 0.478 198 A N 5.008 127.773 122.820 -0.092 0.000 2.276 198 A HA 0.723 5.043 4.320 0.000 0.000 0.316 198 A C 0.137 177.492 177.584 -0.382 0.000 1.229 198 A CA -0.428 51.493 52.037 -0.194 0.000 0.851 198 A CB 0.733 19.634 19.000 -0.165 0.000 1.165 198 A HN 0.690 nan 8.150 nan 0.000 0.513 199 T N 0.385 114.689 114.554 -0.417 0.000 2.885 199 T HA 0.756 5.106 4.350 0.000 0.000 0.285 199 T C -0.569 173.916 174.700 -0.359 0.000 1.019 199 T CA -0.710 61.001 62.100 -0.647 0.000 1.010 199 T CB 1.399 69.872 68.868 -0.659 0.000 1.022 199 T HN 0.980 nan 8.240 nan 0.000 0.466 200 N N 0.248 118.764 118.700 -0.308 0.000 2.934 200 N HA 0.643 5.383 4.740 0.000 0.000 0.253 200 N C -1.253 174.263 175.510 0.009 0.000 1.466 200 N CA -1.082 51.915 53.050 -0.088 0.000 0.858 200 N CB 1.159 39.602 38.487 -0.073 0.000 1.459 200 N HN 0.946 nan 8.380 nan 0.000 0.532 201 A N -0.469 122.422 122.820 0.118 0.000 2.302 201 A HA 0.888 5.208 4.320 0.000 0.000 0.285 201 A C -0.260 177.445 177.584 0.202 0.000 1.105 201 A CA 0.041 52.166 52.037 0.147 0.000 0.816 201 A CB 0.063 19.161 19.000 0.164 0.000 1.067 201 A HN 1.177 nan 8.150 nan 0.000 0.489 202 A N 0.330 123.258 122.820 0.180 0.000 2.606 202 A HA 0.753 5.073 4.320 0.000 0.000 0.293 202 A C 0.043 177.697 177.584 0.116 0.000 1.082 202 A CA -0.080 52.078 52.037 0.201 0.000 0.685 202 A CB 0.930 20.109 19.000 0.299 0.000 1.284 202 A HN 1.928 nan 8.150 nan 0.000 0.408 203 G N -0.101 108.742 108.800 0.071 0.000 2.390 203 G HA2 0.512 4.473 3.960 0.000 0.000 0.270 203 G HA3 0.512 4.473 3.960 0.000 0.000 0.270 203 G C 0.401 175.331 174.900 0.050 0.000 1.211 203 G CA 0.239 45.340 45.100 0.002 0.000 0.842 203 G HN 1.354 nan 8.290 nan 0.000 0.519 204 G N 0.547 109.386 108.800 0.065 0.000 2.394 204 G HA2 0.476 4.436 3.960 0.000 0.000 0.298 204 G HA3 0.476 4.436 3.960 0.000 0.000 0.298 204 G C 0.896 175.778 174.900 -0.031 0.000 1.087 204 G CA 0.468 45.622 45.100 0.091 0.000 1.035 204 G HN 0.919 nan 8.290 nan 0.000 0.420 205 A N 3.385 126.151 122.820 -0.091 0.000 2.030 205 A HA 0.094 4.414 4.320 0.000 0.000 0.215 205 A C 1.512 178.975 177.584 -0.201 0.000 1.164 205 A CA 0.009 51.975 52.037 -0.118 0.000 0.697 205 A CB -0.088 18.855 19.000 -0.094 0.000 0.827 205 A HN 0.573 nan 8.150 nan 0.000 0.457 206 N N 1.248 119.709 118.700 -0.398 0.000 2.416 206 N HA 0.091 4.832 4.740 0.000 0.000 0.265 206 N C -2.023 173.275 175.510 -0.353 0.000 1.195 206 N CA -1.585 51.147 53.050 -0.531 0.000 0.943 206 N CB 1.210 39.015 38.487 -1.137 0.000 1.115 206 N HN 0.095 nan 8.380 nan 0.000 0.481 207 P HA -0.036 nan 4.420 nan 0.000 0.239 207 P C 0.338 177.623 177.300 -0.024 0.000 1.184 207 P CA 0.898 63.950 63.100 -0.081 0.000 0.760 207 P CB 0.362 32.027 31.700 -0.058 0.000 0.884 208 K N -1.543 118.848 120.400 -0.015 0.000 2.361 208 K HA 0.038 4.359 4.320 0.000 0.000 0.196 208 K C 0.534 177.274 176.600 0.233 0.000 1.039 208 K CA 0.083 56.425 56.287 0.091 0.000 1.001 208 K CB -0.070 32.484 32.500 0.090 0.000 0.795 208 K HN 0.139 nan 8.250 nan 0.000 0.495 209 Y N 1.880 122.176 120.300 -0.007 0.000 2.426 209 Y HA 0.100 4.650 4.550 0.000 0.000 0.344 209 Y C 0.738 176.631 175.900 -0.011 0.000 1.256 209 Y CA -0.493 57.602 58.100 -0.009 0.000 1.451 209 Y CB 0.285 38.743 38.460 -0.004 0.000 1.342 209 Y HN -0.149 nan 8.280 nan 0.000 0.600 210 R N 0.090 120.666 120.500 0.127 0.000 2.750 210 R HA 0.540 4.880 4.340 0.000 0.000 0.281 210 R C -1.273 175.046 176.300 0.033 0.000 0.972 210 R CA -1.262 54.872 56.100 0.057 0.000 0.912 210 R CB 2.040 32.351 30.300 0.018 0.000 1.187 210 R HN 0.324 nan 8.270 nan 0.000 0.464 211 V N 2.116 122.045 119.914 0.025 0.000 2.617 211 V HA 0.098 4.219 4.120 0.000 0.000 0.304 211 V C 1.378 177.466 176.094 -0.010 0.000 1.040 211 V CA 2.089 64.397 62.300 0.012 0.000 1.149 211 V CB 0.781 32.609 31.823 0.007 0.000 0.914 211 V HN 1.153 nan 8.190 nan 0.000 0.487 212 G N 3.719 112.509 108.800 -0.017 0.000 2.213 212 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 212 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 212 G C -0.035 174.819 174.900 -0.078 0.000 0.991 212 G CA 0.035 45.111 45.100 -0.040 0.000 0.629 212 G HN 0.676 nan 8.290 nan 0.000 0.517 213 D N 0.324 120.671 120.400 -0.089 0.000 2.382 213 D HA 0.482 5.122 4.640 0.000 0.000 0.240 213 D C 0.838 177.032 176.300 -0.177 0.000 1.146 213 D CA 0.242 54.145 54.000 -0.161 0.000 0.897 213 D CB 0.805 41.475 40.800 -0.216 0.000 1.197 213 D HN 0.333 nan 8.370 nan 0.000 0.432 214 I N 1.675 122.089 120.570 -0.260 0.000 2.339 214 I HA 0.191 4.361 4.170 0.000 0.000 0.290 214 I C 0.174 176.137 176.117 -0.256 0.000 0.994 214 I CA -0.416 60.721 61.300 -0.271 0.000 1.191 214 I CB 1.156 38.824 38.000 -0.554 0.000 1.343 214 I HN 0.098 nan 8.210 nan 0.000 0.458 215 M N 7.733 127.241 119.600 -0.153 0.000 2.063 215 M HA 0.404 4.884 4.480 0.000 0.000 0.348 215 M C -0.729 175.558 176.300 -0.023 0.000 1.180 215 M CA -0.738 54.481 55.300 -0.136 0.000 1.059 215 M CB 0.581 33.138 32.600 -0.072 0.000 1.544 215 M HN 0.464 nan 8.290 nan 0.000 0.447 216 L N 5.972 127.186 121.223 -0.016 0.000 2.525 216 L HA 0.082 4.422 4.340 0.000 0.000 0.278 216 L C -0.104 176.727 176.870 -0.065 0.000 1.218 216 L CA 0.280 55.126 54.840 0.011 0.000 0.878 216 L CB -0.144 41.976 42.059 0.102 0.000 1.127 216 L HN 0.636 nan 8.230 nan 0.000 0.492 217 I N 4.071 124.523 120.570 -0.197 0.000 2.337 217 I HA 0.049 4.220 4.170 0.000 0.000 0.291 217 I C 1.097 176.983 176.117 -0.386 0.000 1.046 217 I CA 0.070 61.144 61.300 -0.376 0.000 1.324 217 I CB 1.024 38.619 38.000 -0.675 0.000 1.409 217 I HN 0.711 nan 8.210 nan 0.000 0.494 218 K N 3.565 123.834 120.400 -0.218 0.000 2.284 218 K HA 0.075 4.396 4.320 0.000 0.000 0.198 218 K C 0.102 176.665 176.600 -0.060 0.000 1.048 218 K CA 0.708 56.957 56.287 -0.063 0.000 0.987 218 K CB 0.538 33.048 32.500 0.016 0.000 0.800 218 K HN 0.643 nan 8.250 nan 0.000 0.486 219 D N -1.019 119.264 120.400 -0.195 0.000 2.671 219 D HA 0.135 4.775 4.640 0.000 0.000 0.273 219 D C -1.627 174.641 176.300 -0.053 0.000 1.264 219 D CA -0.508 53.457 54.000 -0.059 0.000 0.788 219 D CB 1.214 42.031 40.800 0.028 0.000 1.324 219 D HN 0.325 nan 8.370 nan 0.000 0.424 220 H N -0.905 118.258 119.070 0.155 0.000 2.949 220 H HA 0.710 5.266 4.556 0.000 0.000 0.356 220 H C -0.853 174.521 175.328 0.078 0.000 1.212 220 H CA -1.009 55.118 56.048 0.131 0.000 1.136 220 H CB 1.586 31.494 29.762 0.243 0.000 1.869 220 H HN 0.231 nan 8.280 nan 0.000 0.556 221 I N 2.144 122.860 120.570 0.244 0.000 2.410 221 I HA 0.063 4.233 4.170 0.000 0.000 0.286 221 I C -0.290 175.740 176.117 -0.144 0.000 1.009 221 I CA -0.662 60.671 61.300 0.054 0.000 1.111 221 I CB 1.459 39.451 38.000 -0.013 0.000 1.262 221 I HN 0.501 nan 8.210 nan 0.000 0.443 222 N N 7.220 125.753 118.700 -0.278 0.000 2.868 222 N HA 0.250 4.991 4.740 0.000 0.000 0.252 222 N C 0.791 175.852 175.510 -0.748 0.000 1.130 222 N CA -0.027 52.780 53.050 -0.404 0.000 1.026 222 N CB 0.500 38.844 38.487 -0.238 0.000 1.335 222 N HN 0.620 nan 8.380 nan 0.000 0.516 223 L N 1.579 122.438 121.223 -0.606 0.000 2.131 223 L HA -0.152 4.189 4.340 0.000 0.000 0.210 223 L C 2.108 178.849 176.870 -0.215 0.000 1.092 223 L CA 1.031 55.575 54.840 -0.494 0.000 0.759 223 L CB -0.233 41.694 42.059 -0.220 0.000 0.903 223 L HN 0.527 nan 8.230 nan 0.000 0.435 224 M N -0.453 119.047 119.600 -0.168 0.000 2.080 224 M HA -0.156 4.325 4.480 0.000 0.000 0.260 224 M C 2.370 178.639 176.300 -0.052 0.000 1.068 224 M CA 2.089 57.335 55.300 -0.089 0.000 1.109 224 M CB -1.019 31.512 32.600 -0.114 0.000 1.342 224 M HN 0.355 nan 8.290 nan 0.000 0.405 225 G N 0.013 108.767 108.800 -0.076 0.000 2.418 225 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 225 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 225 G C 1.181 176.182 174.900 0.168 0.000 1.158 225 G CA 0.436 45.545 45.100 0.016 0.000 0.771 225 G HN 0.247 nan 8.290 nan 0.000 0.545 226 F N 1.922 121.875 119.950 0.005 0.000 2.115 226 F HA -0.104 4.423 4.527 0.000 0.000 0.300 226 F C 2.939 178.741 175.800 0.003 0.000 1.092 226 F CA 0.471 58.475 58.000 0.007 0.000 1.245 226 F CB -1.046 37.960 39.000 0.010 0.000 0.995 226 F HN 0.281 nan 8.300 nan 0.000 0.481 227 A N -1.016 121.923 122.820 0.199 0.000 2.208 227 A HA 0.412 4.732 4.320 0.000 0.000 0.209 227 A C 1.981 179.607 177.584 0.069 0.000 1.161 227 A CA 0.994 53.095 52.037 0.108 0.000 0.782 227 A CB -0.859 18.189 19.000 0.079 0.000 0.816 227 A HN 0.675 nan 8.150 nan 0.000 0.477 228 G N -0.826 108.015 108.800 0.069 0.000 2.163 228 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 228 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 228 G C -0.061 174.848 174.900 0.014 0.000 0.991 228 G CA 0.136 45.261 45.100 0.041 0.000 0.653 228 G HN 0.559 nan 8.290 nan 0.000 0.518 229 N N 1.136 119.834 118.700 -0.004 0.000 2.678 229 N HA 0.391 5.131 4.740 0.000 0.000 0.231 229 N C -0.838 174.621 175.510 -0.085 0.000 1.038 229 N CA -0.430 52.588 53.050 -0.053 0.000 0.932 229 N CB 0.208 38.654 38.487 -0.068 0.000 1.176 229 N HN 0.351 nan 8.380 nan 0.000 0.511 230 N N 3.095 121.754 118.700 -0.068 0.000 2.260 230 N HA 0.358 5.098 4.740 0.000 0.000 0.293 230 N C -2.215 173.256 175.510 -0.065 0.000 1.058 230 N CA -1.577 51.440 53.050 -0.054 0.000 0.824 230 N CB 2.491 40.968 38.487 -0.018 0.000 1.551 230 N HN 0.210 nan 8.380 nan 0.000 0.475 231 P HA -0.014 nan 4.420 nan 0.000 0.228 231 P C 0.894 178.149 177.300 -0.074 0.000 1.151 231 P CA 0.821 63.883 63.100 -0.064 0.000 0.770 231 P CB 0.470 32.150 31.700 -0.033 0.000 0.786 232 L N -1.408 119.770 121.223 -0.075 0.000 2.640 232 L HA 0.204 4.544 4.340 0.000 0.000 0.230 232 L C 1.521 178.343 176.870 -0.081 0.000 1.123 232 L CA -0.241 54.528 54.840 -0.119 0.000 0.900 232 L CB -0.441 41.524 42.059 -0.156 0.000 1.146 232 L HN 0.005 nan 8.230 nan 0.000 0.484 233 Q N 1.492 121.263 119.800 -0.049 0.000 2.330 233 Q HA 0.364 4.704 4.340 0.000 0.000 0.279 233 Q C 0.384 176.368 176.000 -0.026 0.000 1.024 233 Q CA 1.046 56.831 55.803 -0.030 0.000 0.900 233 Q CB 0.710 29.438 28.738 -0.018 0.000 1.221 233 Q HN 0.322 nan 8.270 nan 0.000 0.396 234 G N 3.433 112.222 108.800 -0.019 0.000 2.498 234 G HA2 -0.141 3.819 3.960 0.000 0.000 0.651 234 G HA3 -0.141 3.819 3.960 0.000 0.000 0.651 234 G C -2.707 172.186 174.900 -0.013 0.000 1.284 234 G CA -0.999 44.095 45.100 -0.011 0.000 0.950 234 G HN 0.624 nan 8.290 nan 0.000 0.511 235 P HA 0.161 nan 4.420 nan 0.000 0.265 235 P C -0.154 177.155 177.300 0.014 0.000 1.187 235 P CA -0.076 63.026 63.100 0.004 0.000 0.766 235 P CB 0.382 32.092 31.700 0.016 0.000 0.820 236 N N 2.415 121.119 118.700 0.007 0.000 2.426 236 N HA 0.054 4.794 4.740 0.000 0.000 0.275 236 N C -1.026 174.535 175.510 0.084 0.000 1.019 236 N CA -0.284 52.793 53.050 0.046 0.000 0.941 236 N CB 0.731 39.222 38.487 0.007 0.000 1.123 236 N HN 0.299 nan 8.380 nan 0.000 0.486 237 D N 2.892 123.395 120.400 0.171 0.000 2.359 237 D HA 0.076 4.717 4.640 0.000 0.000 0.230 237 D C 0.817 177.173 176.300 0.094 0.000 1.118 237 D CA -0.163 53.908 54.000 0.119 0.000 0.844 237 D CB 0.964 41.865 40.800 0.167 0.000 1.059 237 D HN 0.527 nan 8.370 nan 0.000 0.493 238 E N 3.228 123.423 120.200 -0.008 0.000 2.333 238 E HA -0.148 4.202 4.350 0.000 0.000 0.198 238 E C 1.447 177.988 176.600 -0.098 0.000 1.007 238 E CA 0.459 56.838 56.400 -0.035 0.000 0.845 238 E CB 0.226 29.898 29.700 -0.046 0.000 0.766 238 E HN 0.522 nan 8.360 nan 0.000 0.507 239 R N -0.258 120.118 120.500 -0.207 0.000 2.152 239 R HA -0.065 4.275 4.340 0.000 0.000 0.232 239 R C 1.840 178.015 176.300 -0.208 0.000 1.117 239 R CA 0.963 56.864 56.100 -0.331 0.000 0.981 239 R CB -0.154 29.660 30.300 -0.810 0.000 0.870 239 R HN 0.133 nan 8.270 nan 0.000 0.451 240 F N -0.608 119.367 119.950 0.042 0.000 2.220 240 F HA 0.247 4.774 4.527 0.000 0.000 0.290 240 F C 1.503 177.086 175.800 -0.361 0.000 1.080 240 F CA 0.966 58.950 58.000 -0.026 0.000 1.318 240 F CB -0.099 38.956 39.000 0.092 0.000 1.063 240 F HN 0.064 nan 8.300 nan 0.000 0.498 241 G N -1.568 107.071 108.800 -0.268 0.000 2.342 241 G HA2 0.382 4.342 3.960 0.000 0.000 0.297 241 G HA3 0.382 4.342 3.960 0.000 0.000 0.297 241 G C -3.113 171.658 174.900 -0.215 0.000 1.313 241 G CA -0.924 43.841 45.100 -0.558 0.000 0.830 241 G HN -0.266 nan 8.290 nan 0.000 0.506 242 P HA 0.268 nan 4.420 nan 0.000 0.274 242 P C 0.440 177.861 177.300 0.201 0.000 1.246 242 P CA -0.434 62.720 63.100 0.090 0.000 0.795 242 P CB 1.508 33.283 31.700 0.125 0.000 1.006 243 R N 0.795 121.287 120.500 -0.015 0.000 2.083 243 R HA -0.005 4.335 4.340 0.000 0.000 0.237 243 R C 0.213 176.230 176.300 -0.472 0.000 1.137 243 R CA 1.531 57.415 56.100 -0.360 0.000 0.951 243 R CB -1.088 28.749 30.300 -0.773 0.000 0.851 243 R HN 0.508 nan 8.270 nan 0.000 0.434 244 F N -0.898 119.187 119.950 0.224 0.000 2.577 244 F HA 0.477 5.004 4.527 0.000 0.000 0.318 244 F C -0.338 175.639 175.800 0.294 0.000 1.065 244 F CA -1.345 56.747 58.000 0.153 0.000 0.929 244 F CB 1.597 40.630 39.000 0.056 0.000 1.237 244 F HN -0.025 nan 8.300 nan 0.000 0.468 245 F N -1.267 118.844 119.950 0.270 0.000 2.741 245 F HA 0.829 5.356 4.527 0.000 0.000 0.311 245 F C -0.554 175.321 175.800 0.125 0.000 1.149 245 F CA -1.610 56.487 58.000 0.162 0.000 0.930 245 F CB 0.860 39.935 39.000 0.125 0.000 1.312 245 F HN 0.689 nan 8.300 nan 0.000 0.450 246 G N 1.144 110.071 108.800 0.212 0.000 2.451 246 G HA2 0.507 4.467 3.960 0.000 0.000 0.303 246 G HA3 0.507 4.467 3.960 0.000 0.000 0.303 246 G C -0.142 174.851 174.900 0.155 0.000 1.166 246 G CA -0.939 44.218 45.100 0.094 0.000 0.884 246 G HN 0.670 nan 8.290 nan 0.000 0.514 247 M N 0.927 120.570 119.600 0.073 0.000 2.428 247 M HA 0.222 4.702 4.480 0.000 0.000 0.239 247 M C 1.417 177.750 176.300 0.054 0.000 1.121 247 M CA -0.596 54.752 55.300 0.079 0.000 1.019 247 M CB -0.220 32.400 32.600 0.032 0.000 1.485 247 M HN 0.561 nan 8.290 nan 0.000 0.484 248 A N 2.270 125.125 122.820 0.060 0.000 2.546 248 A HA 0.169 4.489 4.320 0.000 0.000 0.243 248 A C 0.790 178.403 177.584 0.049 0.000 1.063 248 A CA 0.092 52.160 52.037 0.052 0.000 0.757 248 A CB -0.236 18.794 19.000 0.050 0.000 0.991 248 A HN 0.691 nan 8.150 nan 0.000 0.503 249 N N 1.544 120.276 118.700 0.053 0.000 2.714 249 N HA -0.171 4.569 4.740 0.000 0.000 0.250 249 N C 0.918 176.442 175.510 0.024 0.000 1.117 249 N CA 1.457 54.542 53.050 0.058 0.000 0.719 249 N CB -1.950 36.571 38.487 0.055 0.000 1.081 249 N HN 0.764 nan 8.380 nan 0.000 0.557 250 T N -0.796 113.743 114.554 -0.025 0.000 2.684 250 T HA -0.174 4.177 4.350 0.000 0.000 0.267 250 T C 0.540 175.071 174.700 -0.281 0.000 1.036 250 T CA 1.288 63.282 62.100 -0.178 0.000 1.148 250 T CB -0.167 68.524 68.868 -0.296 0.000 0.863 250 T HN 0.358 nan 8.240 nan 0.000 0.436 251 Y N 1.964 122.281 120.300 0.027 0.000 2.477 251 Y HA 0.338 4.888 4.550 0.000 0.000 0.349 251 Y C 0.211 176.170 175.900 0.098 0.000 0.977 251 Y CA -1.809 56.323 58.100 0.053 0.000 1.214 251 Y CB 0.039 38.513 38.460 0.023 0.000 1.124 251 Y HN 0.068 nan 8.280 nan 0.000 0.521 252 D N 5.593 126.135 120.400 0.237 0.000 2.412 252 D HA 0.032 4.672 4.640 0.000 0.000 0.257 252 D C -1.702 174.722 176.300 0.206 0.000 1.217 252 D CA -1.143 52.970 54.000 0.188 0.000 0.897 252 D CB 1.100 42.007 40.800 0.178 0.000 1.132 252 D HN 0.272 nan 8.370 nan 0.000 0.493 253 P HA -0.177 nan 4.420 nan 0.000 0.215 253 P C 0.805 178.178 177.300 0.122 0.000 1.153 253 P CA 1.393 64.574 63.100 0.135 0.000 0.853 253 P CB 0.214 31.975 31.700 0.101 0.000 0.788 254 K N -0.772 119.695 120.400 0.113 0.000 2.057 254 K HA -0.053 4.267 4.320 0.000 0.000 0.206 254 K C 2.063 178.705 176.600 0.070 0.000 1.050 254 K CA 1.065 57.409 56.287 0.095 0.000 0.935 254 K CB -0.618 31.951 32.500 0.115 0.000 0.715 254 K HN 0.142 nan 8.250 nan 0.000 0.439 255 L N 0.888 122.173 121.223 0.104 0.000 2.093 255 L HA -0.171 4.169 4.340 0.000 0.000 0.208 255 L C 1.944 178.808 176.870 -0.010 0.000 1.085 255 L CA 1.193 56.029 54.840 -0.007 0.000 0.755 255 L CB -0.492 41.587 42.059 0.033 0.000 0.904 255 L HN 0.297 nan 8.230 nan 0.000 0.435 256 N N -0.459 118.383 118.700 0.237 0.000 2.104 256 N HA -0.271 4.469 4.740 0.000 0.000 0.190 256 N C 1.876 177.467 175.510 0.136 0.000 1.024 256 N CA 1.037 54.269 53.050 0.303 0.000 0.853 256 N CB -0.017 38.635 38.487 0.276 0.000 1.008 256 N HN 0.238 nan 8.380 nan 0.000 0.424 257 Q N 1.493 121.335 119.800 0.069 0.000 2.096 257 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 257 Q C 1.924 177.888 176.000 -0.059 0.000 0.982 257 Q CA 1.595 57.408 55.803 0.016 0.000 0.850 257 Q CB -0.301 28.447 28.738 0.017 0.000 0.901 257 Q HN 0.231 nan 8.270 nan 0.000 0.422 258 Q N -0.429 119.273 119.800 -0.164 0.000 2.084 258 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 258 Q C 1.845 177.696 176.000 -0.249 0.000 0.978 258 Q CA 1.961 57.569 55.803 -0.325 0.000 0.844 258 Q CB -0.759 27.547 28.738 -0.720 0.000 0.898 258 Q HN 0.426 nan 8.270 nan 0.000 0.426 259 A N 0.608 123.304 122.820 -0.207 0.000 1.917 259 A HA -0.278 4.042 4.320 0.000 0.000 0.219 259 A C 1.985 179.639 177.584 0.117 0.000 1.182 259 A CA 2.028 54.031 52.037 -0.057 0.000 0.633 259 A CB -0.528 18.597 19.000 0.209 0.000 0.819 259 A HN 0.453 nan 8.150 nan 0.000 0.448 260 K N -0.671 119.771 120.400 0.070 0.000 2.148 260 K HA -0.013 4.308 4.320 0.000 0.000 0.204 260 K C 1.818 178.430 176.600 0.020 0.000 1.050 260 K CA 1.223 57.544 56.287 0.057 0.000 0.942 260 K CB -0.257 32.267 32.500 0.040 0.000 0.724 260 K HN 0.328 nan 8.250 nan 0.000 0.446 261 V N 1.603 121.504 119.914 -0.021 0.000 2.307 261 V HA -0.221 3.899 4.120 0.000 0.000 0.245 261 V C 2.120 178.194 176.094 -0.033 0.000 1.045 261 V CA 1.559 63.835 62.300 -0.039 0.000 1.024 261 V CB -0.377 31.400 31.823 -0.077 0.000 0.651 261 V HN 0.236 nan 8.190 nan 0.000 0.449 262 I N 0.715 121.256 120.570 -0.049 0.000 2.208 262 I HA -0.262 3.908 4.170 0.000 0.000 0.245 262 I C 2.698 178.859 176.117 0.072 0.000 1.097 262 I CA 1.544 62.831 61.300 -0.023 0.000 1.363 262 I CB -0.662 37.266 38.000 -0.120 0.000 1.051 262 I HN 0.272 nan 8.210 nan 0.000 0.413 263 A N 0.709 123.608 122.820 0.132 0.000 1.892 263 A HA -0.295 4.026 4.320 0.000 0.000 0.218 263 A C 2.454 180.056 177.584 0.029 0.000 1.188 263 A CA 2.215 54.309 52.037 0.096 0.000 0.631 263 A CB -0.719 18.312 19.000 0.052 0.000 0.822 263 A HN 0.383 nan 8.150 nan 0.000 0.447 264 R N -0.625 119.885 120.500 0.015 0.000 2.092 264 R HA -0.136 4.204 4.340 0.000 0.000 0.231 264 R C 2.384 178.683 176.300 -0.002 0.000 1.119 264 R CA 1.546 57.645 56.100 -0.000 0.000 0.970 264 R CB -0.300 29.997 30.300 -0.005 0.000 0.864 264 R HN 0.710 nan 8.270 nan 0.000 0.440 265 Q N 0.248 120.047 119.800 -0.002 0.000 2.152 265 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 265 Q C 1.890 177.890 176.000 -0.001 0.000 0.985 265 Q CA 1.937 57.735 55.803 -0.007 0.000 0.863 265 Q CB -0.166 28.562 28.738 -0.017 0.000 0.904 265 Q HN 0.590 nan 8.270 nan 0.000 0.422 266 I N -4.950 115.627 120.570 0.012 0.000 3.928 266 I HA 0.422 4.592 4.170 0.000 0.000 0.335 266 I C 0.807 176.924 176.117 0.000 0.000 1.325 266 I CA 0.425 61.733 61.300 0.013 0.000 1.107 266 I CB 0.397 38.419 38.000 0.037 0.000 1.014 266 I HN 0.178 nan 8.210 nan 0.000 0.400 267 G N 3.305 112.101 108.800 -0.006 0.000 2.132 267 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 267 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 267 G C 0.492 175.374 174.900 -0.030 0.000 0.989 267 G CA 0.418 45.508 45.100 -0.016 0.000 0.676 267 G HN 0.785 nan 8.290 nan 0.000 0.522 268 I N -2.056 118.490 120.570 -0.039 0.000 3.927 268 I HA 0.378 4.548 4.170 0.000 0.000 0.332 268 I C 1.888 177.955 176.117 -0.082 0.000 1.485 268 I CA 0.387 61.643 61.300 -0.074 0.000 1.131 268 I CB 0.176 38.103 38.000 -0.122 0.000 1.092 268 I HN 0.119 nan 8.210 nan 0.000 0.410 269 E N 1.686 121.855 120.200 -0.051 0.000 2.118 269 E HA -0.267 4.083 4.350 0.000 0.000 0.195 269 E C 0.816 177.382 176.600 -0.057 0.000 0.992 269 E CA 1.514 57.887 56.400 -0.046 0.000 0.804 269 E CB -0.743 28.942 29.700 -0.024 0.000 0.741 269 E HN 0.624 nan 8.360 nan 0.000 0.458 270 N N 0.873 119.541 118.700 -0.053 0.000 2.459 270 N HA -0.078 4.662 4.740 0.000 0.000 0.181 270 N C 0.507 175.971 175.510 -0.076 0.000 1.046 270 N CA 0.834 53.853 53.050 -0.052 0.000 0.904 270 N CB 0.117 38.581 38.487 -0.038 0.000 0.964 270 N HN 0.276 nan 8.380 nan 0.000 0.444 271 E N 0.087 120.225 120.200 -0.103 0.000 2.501 271 E HA 0.174 4.525 4.350 0.000 0.000 0.200 271 E C -0.577 175.904 176.600 -0.197 0.000 1.016 271 E CA -0.166 56.151 56.400 -0.138 0.000 0.921 271 E CB 0.396 30.015 29.700 -0.134 0.000 1.034 271 E HN 0.084 nan 8.360 nan 0.000 0.468 272 L N 1.379 122.495 121.223 -0.178 0.000 2.296 272 L HA 0.421 4.762 4.340 0.000 0.000 0.286 272 L C -0.488 176.268 176.870 -0.190 0.000 1.023 272 L CA -0.357 54.363 54.840 -0.201 0.000 0.812 272 L CB 0.539 42.512 42.059 -0.142 0.000 1.223 272 L HN -0.147 nan 8.230 nan 0.000 0.421 273 R N 3.225 123.570 120.500 -0.259 0.000 2.960 273 R HA 0.618 4.958 4.340 0.000 0.000 0.249 273 R C -1.127 175.092 176.300 -0.135 0.000 1.192 273 R CA -0.873 55.060 56.100 -0.278 0.000 1.035 273 R CB 1.485 31.328 30.300 -0.763 0.000 1.234 273 R HN 0.636 nan 8.270 nan 0.000 0.493 274 E N -0.532 119.642 120.200 -0.043 0.000 2.311 274 E HA 0.526 4.876 4.350 0.000 0.000 0.281 274 E C -1.141 175.517 176.600 0.097 0.000 0.905 274 E CA -0.429 55.987 56.400 0.027 0.000 0.778 274 E CB 1.787 31.514 29.700 0.044 0.000 1.240 274 E HN 0.792 nan 8.360 nan 0.000 0.410 275 G N 1.334 110.190 108.800 0.093 0.000 2.435 275 G HA2 0.340 4.300 3.960 0.000 0.000 0.296 275 G HA3 0.340 4.300 3.960 0.000 0.000 0.296 275 G C -1.461 173.482 174.900 0.071 0.000 1.240 275 G CA -0.370 44.803 45.100 0.121 0.000 0.872 275 G HN 0.351 nan 8.290 nan 0.000 0.480 276 V N 0.738 120.704 119.914 0.086 0.000 2.435 276 V HA 0.582 4.702 4.120 0.000 0.000 0.290 276 V C -0.820 175.346 176.094 0.119 0.000 1.030 276 V CA -0.551 61.790 62.300 0.069 0.000 0.881 276 V CB 1.156 33.011 31.823 0.054 0.000 0.983 276 V HN 0.723 nan 8.190 nan 0.000 0.445 277 Y N 3.237 123.528 120.300 -0.015 0.000 2.446 277 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 277 Y C 0.059 175.976 175.900 0.027 0.000 1.055 277 Y CA -0.190 57.910 58.100 0.001 0.000 1.101 277 Y CB 2.145 40.581 38.460 -0.039 0.000 1.221 277 Y HN 0.637 nan 8.280 nan 0.000 0.460 278 T N 4.851 119.009 114.554 -0.660 0.000 2.906 278 T HA 0.351 4.701 4.350 0.000 0.000 0.295 278 T C -1.763 172.462 174.700 -0.792 0.000 1.061 278 T CA -0.557 61.242 62.100 -0.501 0.000 1.000 278 T CB 0.650 69.365 68.868 -0.254 0.000 1.103 278 T HN 0.844 nan 8.240 nan 0.000 0.486 279 C N 7.255 126.331 119.300 -0.375 0.000 2.239 279 C HA 0.707 5.167 4.460 0.000 0.000 0.323 279 C C -0.286 174.655 174.990 -0.081 0.000 1.205 279 C CA -0.760 58.164 59.018 -0.156 0.000 1.584 279 C CB -2.122 25.655 27.740 0.062 0.000 2.201 279 C HN 0.781 nan 8.230 nan 0.000 0.475 280 L N 5.346 126.539 121.223 -0.051 0.000 2.375 280 L HA 0.465 4.805 4.340 0.000 0.000 0.268 280 L C 1.691 178.601 176.870 0.066 0.000 1.058 280 L CA -0.158 54.676 54.840 -0.010 0.000 0.803 280 L CB 0.879 42.922 42.059 -0.026 0.000 1.212 280 L HN 0.822 nan 8.230 nan 0.000 0.451 281 G N 0.409 109.255 108.800 0.077 0.000 2.418 281 G HA2 0.181 4.141 3.960 0.000 0.000 0.217 281 G HA3 0.181 4.141 3.960 0.000 0.000 0.217 281 G C 0.824 175.810 174.900 0.143 0.000 1.158 281 G CA 0.682 45.868 45.100 0.143 0.000 0.771 281 G HN 1.047 nan 8.290 nan 0.000 0.545 282 G N 0.331 109.145 108.800 0.023 0.000 2.645 282 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 282 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 282 G C -0.722 174.100 174.900 -0.129 0.000 1.322 282 G CA 0.337 45.365 45.100 -0.119 0.000 0.898 282 G HN 0.417 nan 8.290 nan 0.000 0.573 283 P HA 0.075 nan 4.420 nan 0.000 0.240 283 P C 0.706 177.634 177.300 -0.620 0.000 1.190 283 P CA 0.778 63.495 63.100 -0.639 0.000 0.781 283 P CB -0.305 30.985 31.700 -0.684 0.000 0.931 284 N N 0.671 119.139 118.700 -0.385 0.000 2.453 284 N HA -0.027 4.713 4.740 0.000 0.000 0.253 284 N C -0.307 174.993 175.510 -0.351 0.000 1.252 284 N CA -0.064 52.789 53.050 -0.328 0.000 0.917 284 N CB 0.481 38.889 38.487 -0.132 0.000 1.117 284 N HN -0.146 nan 8.380 nan 0.000 0.442 285 F N 0.155 120.076 119.950 -0.048 0.000 2.368 285 F HA 0.212 4.739 4.527 0.000 0.000 0.308 285 F C 1.059 176.855 175.800 -0.006 0.000 1.198 285 F CA -0.484 57.489 58.000 -0.045 0.000 1.130 285 F CB 0.220 39.194 39.000 -0.043 0.000 1.300 285 F HN 0.394 nan 8.300 nan 0.000 0.537 286 E N -0.338 119.987 120.200 0.209 0.000 2.343 286 E HA 0.254 4.605 4.350 0.000 0.000 0.269 286 E C 0.030 176.696 176.600 0.109 0.000 1.047 286 E CA -0.445 56.020 56.400 0.110 0.000 0.874 286 E CB 0.450 30.189 29.700 0.066 0.000 1.033 286 E HN 0.562 nan 8.360 nan 0.000 0.409 287 T N -1.542 113.056 114.554 0.073 0.000 2.766 287 T HA 0.070 4.420 4.350 0.000 0.000 0.295 287 T C 1.252 175.961 174.700 0.015 0.000 1.024 287 T CA -0.720 61.417 62.100 0.062 0.000 1.018 287 T CB 0.627 69.539 68.868 0.074 0.000 1.002 287 T HN 0.133 nan 8.240 nan 0.000 0.532 288 V N 1.827 121.715 119.914 -0.043 0.000 2.343 288 V HA -0.107 4.013 4.120 0.000 0.000 0.247 288 V C 3.100 179.139 176.094 -0.093 0.000 1.051 288 V CA 2.323 64.513 62.300 -0.183 0.000 1.036 288 V CB -1.636 29.807 31.823 -0.634 0.000 0.654 288 V HN 1.079 nan 8.190 nan 0.000 0.451 289 A N -0.413 122.416 122.820 0.016 0.000 1.902 289 A HA -0.249 4.071 4.320 0.000 0.000 0.217 289 A C 2.145 179.745 177.584 0.026 0.000 1.181 289 A CA 1.921 53.991 52.037 0.055 0.000 0.623 289 A CB -0.469 18.597 19.000 0.109 0.000 0.818 289 A HN 0.635 nan 8.150 nan 0.000 0.443 290 E N -0.410 119.805 120.200 0.025 0.000 2.051 290 E HA -0.132 4.218 4.350 0.000 0.000 0.192 290 E C 1.966 178.566 176.600 -0.001 0.000 0.991 290 E CA 1.345 57.754 56.400 0.016 0.000 0.799 290 E CB -0.300 29.413 29.700 0.021 0.000 0.748 290 E HN 0.380 nan 8.360 nan 0.000 0.449 291 V N 1.591 121.498 119.914 -0.011 0.000 2.343 291 V HA -0.281 3.839 4.120 0.000 0.000 0.247 291 V C 2.120 178.195 176.094 -0.032 0.000 1.051 291 V CA 1.765 64.050 62.300 -0.025 0.000 1.036 291 V CB -0.396 31.408 31.823 -0.032 0.000 0.654 291 V HN 0.204 nan 8.190 nan 0.000 0.451 292 K N -0.366 120.015 120.400 -0.031 0.000 2.026 292 K HA -0.202 4.118 4.320 0.000 0.000 0.208 292 K C 2.243 178.837 176.600 -0.011 0.000 1.048 292 K CA 2.034 58.307 56.287 -0.024 0.000 0.929 292 K CB -0.306 32.184 32.500 -0.016 0.000 0.713 292 K HN 0.481 nan 8.250 nan 0.000 0.439 293 M N 1.102 120.702 119.600 0.000 0.000 2.117 293 M HA -0.187 4.293 4.480 0.000 0.000 0.262 293 M C 1.836 178.138 176.300 0.003 0.000 1.065 293 M CA 1.657 56.962 55.300 0.008 0.000 1.114 293 M CB -0.122 32.488 32.600 0.017 0.000 1.361 293 M HN 0.079 nan 8.290 nan 0.000 0.408 294 L N -0.249 120.970 121.223 -0.007 0.000 2.046 294 L HA -0.164 4.176 4.340 0.000 0.000 0.208 294 L C 2.591 179.448 176.870 -0.022 0.000 1.077 294 L CA 1.238 56.068 54.840 -0.016 0.000 0.747 294 L CB -0.904 41.136 42.059 -0.031 0.000 0.896 294 L HN 0.342 nan 8.230 nan 0.000 0.432 295 S N -0.163 115.517 115.700 -0.033 0.000 2.365 295 S HA -0.311 4.159 4.470 0.000 0.000 0.225 295 S C 1.977 176.563 174.600 -0.024 0.000 1.039 295 S CA 2.092 60.266 58.200 -0.042 0.000 1.033 295 S CB -0.357 62.812 63.200 -0.052 0.000 0.887 295 S HN 0.380 nan 8.310 nan 0.000 0.447 296 M N 0.749 120.342 119.600 -0.013 0.000 2.149 296 M HA -0.065 4.415 4.480 0.000 0.000 0.261 296 M C 1.398 177.702 176.300 0.008 0.000 1.064 296 M CA 1.490 56.789 55.300 -0.002 0.000 1.102 296 M CB -0.195 32.407 32.600 0.004 0.000 1.369 296 M HN 0.254 nan 8.290 nan 0.000 0.408 297 L N -0.629 120.603 121.223 0.014 0.000 2.552 297 L HA 0.121 4.462 4.340 0.000 0.000 0.227 297 L C 1.278 178.165 176.870 0.030 0.000 1.146 297 L CA 0.572 55.430 54.840 0.031 0.000 0.858 297 L CB -0.333 41.753 42.059 0.045 0.000 0.969 297 L HN 0.720 nan 8.230 nan 0.000 0.451 298 G N -0.327 108.480 108.800 0.011 0.000 2.154 298 G HA2 -0.209 3.751 3.960 0.000 0.000 0.186 298 G HA3 -0.209 3.751 3.960 0.000 0.000 0.186 298 G C 0.094 174.995 174.900 0.002 0.000 1.000 298 G CA -0.265 44.841 45.100 0.010 0.000 0.664 298 G HN 0.040 nan 8.290 nan 0.000 0.513 299 V N 1.592 121.499 119.914 -0.013 0.000 2.488 299 V HA 0.284 4.404 4.120 0.000 0.000 0.277 299 V C 0.973 177.036 176.094 -0.052 0.000 1.046 299 V CA 0.449 62.734 62.300 -0.025 0.000 0.986 299 V CB 1.445 33.241 31.823 -0.046 0.000 0.989 299 V HN 0.310 nan 8.190 nan 0.000 0.475 300 D N 3.169 123.550 120.400 -0.031 0.000 2.338 300 D HA 0.228 4.869 4.640 0.000 0.000 0.208 300 D C 0.615 176.894 176.300 -0.036 0.000 0.997 300 D CA 0.794 54.734 54.000 -0.100 0.000 0.880 300 D CB 1.009 41.791 40.800 -0.029 0.000 0.980 300 D HN 0.618 nan 8.370 nan 0.000 0.509 301 A N 0.878 123.736 122.820 0.063 0.000 2.398 301 A HA 0.622 4.942 4.320 0.000 0.000 0.301 301 A C -0.918 176.654 177.584 -0.020 0.000 1.041 301 A CA -0.522 51.589 52.037 0.123 0.000 0.711 301 A CB 1.341 20.520 19.000 0.299 0.000 1.240 301 A HN -0.000 nan 8.150 nan 0.000 0.420 302 I N 2.399 122.946 120.570 -0.039 0.000 2.378 302 I HA 0.637 4.807 4.170 0.000 0.000 0.291 302 I C 0.773 176.841 176.117 -0.081 0.000 0.992 302 I CA -0.101 61.111 61.300 -0.146 0.000 1.154 302 I CB 2.120 40.075 38.000 -0.076 0.000 1.315 302 I HN 0.790 nan 8.210 nan 0.000 0.448 303 G N 4.959 113.618 108.800 -0.236 0.000 3.021 303 G HA2 0.692 4.652 3.960 0.000 0.000 0.290 303 G HA3 0.692 4.652 3.960 0.000 0.000 0.290 303 G C -0.495 174.446 174.900 0.069 0.000 1.291 303 G CA -0.575 44.561 45.100 0.061 0.000 0.834 303 G HN 0.467 nan 8.290 nan 0.000 0.564 304 M N 1.133 120.888 119.600 0.260 0.000 3.017 304 M HA 0.320 4.800 4.480 0.000 0.000 0.423 304 M C 0.055 176.587 176.300 0.387 0.000 1.395 304 M CA -0.282 55.191 55.300 0.288 0.000 0.816 304 M CB 1.116 33.923 32.600 0.345 0.000 1.440 304 M HN 0.615 nan 8.290 nan 0.000 0.506 305 S N -2.531 113.401 115.700 0.388 0.000 2.873 305 S HA 0.698 5.168 4.470 0.000 0.000 0.303 305 S C 0.433 175.058 174.600 0.041 0.000 1.222 305 S CA 0.336 58.696 58.200 0.267 0.000 0.923 305 S CB 1.989 65.314 63.200 0.208 0.000 1.286 305 S HN 0.214 nan 8.310 nan 0.000 0.571 306 T N -0.176 114.201 114.554 -0.295 0.000 12.788 306 T HA -0.253 4.097 4.350 0.000 0.000 0.415 306 T C 1.312 175.814 174.700 -0.330 0.000 1.469 306 T CA 1.498 63.416 62.100 -0.303 0.000 2.411 306 T CB -2.084 66.609 68.868 -0.291 0.000 2.796 306 T HN 0.974 nan 8.240 nan 0.000 0.707 307 V N 3.303 123.083 119.914 -0.223 0.000 2.287 307 V HA -0.268 3.853 4.120 0.000 0.000 0.248 307 V C 2.417 178.385 176.094 -0.210 0.000 1.053 307 V CA 2.704 64.885 62.300 -0.199 0.000 1.027 307 V CB -0.765 30.894 31.823 -0.273 0.000 0.646 307 V HN 0.839 nan 8.190 nan 0.000 0.447 308 H N -0.182 118.841 119.070 -0.079 0.000 2.428 308 H HA -0.058 4.498 4.556 0.000 0.000 0.296 308 H C 2.031 177.320 175.328 -0.065 0.000 1.062 308 H CA 1.452 57.453 56.048 -0.077 0.000 1.350 308 H CB -0.361 29.338 29.762 -0.105 0.000 1.403 308 H HN 0.511 nan 8.280 nan 0.000 0.533 309 E N 1.168 121.166 120.200 -0.337 0.000 2.051 309 E HA -0.095 4.255 4.350 0.000 0.000 0.192 309 E C 2.385 178.912 176.600 -0.123 0.000 0.991 309 E CA 1.039 57.325 56.400 -0.191 0.000 0.799 309 E CB 0.129 29.686 29.700 -0.240 0.000 0.748 309 E HN 0.295 nan 8.360 nan 0.000 0.449 310 I N 1.064 121.567 120.570 -0.112 0.000 2.208 310 I HA -0.271 3.899 4.170 0.000 0.000 0.245 310 I C 2.411 178.513 176.117 -0.026 0.000 1.097 310 I CA 1.443 62.698 61.300 -0.075 0.000 1.363 310 I CB -0.802 37.174 38.000 -0.041 0.000 1.051 310 I HN 0.195 nan 8.210 nan 0.000 0.413 311 I N 0.505 121.103 120.570 0.046 0.000 2.226 311 I HA -0.272 3.899 4.170 0.000 0.000 0.245 311 I C 2.476 178.656 176.117 0.105 0.000 1.100 311 I CA 1.426 62.817 61.300 0.152 0.000 1.374 311 I CB -0.489 37.610 38.000 0.165 0.000 1.057 311 I HN 0.223 nan 8.210 nan 0.000 0.413 312 T N 0.851 115.411 114.554 0.010 0.000 2.746 312 T HA -0.167 4.183 4.350 0.000 0.000 0.267 312 T C 2.066 176.703 174.700 -0.104 0.000 1.039 312 T CA 1.429 63.495 62.100 -0.056 0.000 1.142 312 T CB -0.329 68.476 68.868 -0.105 0.000 0.866 312 T HN 0.477 nan 8.240 nan 0.000 0.444 313 A N 2.036 124.790 122.820 -0.110 0.000 1.883 313 A HA -0.142 4.178 4.320 0.000 0.000 0.217 313 A C 2.415 179.888 177.584 -0.187 0.000 1.186 313 A CA 1.215 53.169 52.037 -0.139 0.000 0.624 313 A CB -0.367 18.566 19.000 -0.112 0.000 0.822 313 A HN 0.183 nan 8.150 nan 0.000 0.444 314 R N -0.858 119.540 120.500 -0.170 0.000 2.075 314 R HA -0.110 4.230 4.340 0.000 0.000 0.232 314 R C 2.128 178.119 176.300 -0.515 0.000 1.126 314 R CA 1.479 57.433 56.100 -0.243 0.000 0.963 314 R CB -1.326 28.934 30.300 -0.068 0.000 0.858 314 R HN 0.861 nan 8.270 nan 0.000 0.435 315 H N -0.081 118.570 119.070 -0.698 0.000 2.319 315 H HA -0.145 4.412 4.556 0.000 0.000 0.297 315 H C 1.426 176.458 175.328 -0.493 0.000 1.097 315 H CA 1.975 57.522 56.048 -0.835 0.000 1.285 315 H CB 0.177 29.685 29.762 -0.423 0.000 1.368 315 H HN 0.142 nan 8.280 nan 0.000 0.495 316 C N 0.398 119.415 119.300 -0.472 0.000 2.466 316 C HA 0.070 4.530 4.460 0.000 0.000 0.283 316 C C 1.862 176.584 174.990 -0.447 0.000 1.472 316 C CA 0.914 59.598 59.018 -0.557 0.000 1.765 316 C CB -1.070 26.275 27.740 -0.658 0.000 1.724 316 C HN 0.911 nan 8.230 nan 0.000 0.560 317 G N -0.086 108.505 108.800 -0.348 0.000 2.136 317 G HA2 -0.260 3.701 3.960 0.000 0.000 0.242 317 G HA3 -0.260 3.701 3.960 0.000 0.000 0.242 317 G C -0.020 174.779 174.900 -0.169 0.000 0.989 317 G CA 0.037 45.002 45.100 -0.224 0.000 0.682 317 G HN 0.518 nan 8.290 nan 0.000 0.522 318 M N 1.177 120.667 119.600 -0.183 0.000 2.242 318 M HA 0.358 4.838 4.480 0.000 0.000 0.344 318 M C 0.768 176.950 176.300 -0.196 0.000 1.140 318 M CA 0.316 55.525 55.300 -0.153 0.000 1.160 318 M CB 0.662 33.197 32.600 -0.108 0.000 1.491 318 M HN 0.092 nan 8.290 nan 0.000 0.459 319 T N 1.897 116.260 114.554 -0.317 0.000 2.869 319 T HA 0.321 4.671 4.350 0.000 0.000 0.295 319 T C -0.645 173.953 174.700 -0.171 0.000 0.987 319 T CA -0.441 61.464 62.100 -0.326 0.000 1.109 319 T CB 0.113 68.610 68.868 -0.618 0.000 0.932 319 T HN 0.660 nan 8.240 nan 0.000 0.518 320 C N 3.777 123.047 119.300 -0.050 0.000 2.455 320 C HA 0.748 5.208 4.460 0.000 0.000 0.320 320 C C -0.412 174.704 174.990 0.210 0.000 1.226 320 C CA -1.195 57.840 59.018 0.029 0.000 1.569 320 C CB -0.062 27.605 27.740 -0.123 0.000 2.200 320 C HN 0.959 nan 8.230 nan 0.000 0.491 321 F N 2.092 122.115 119.950 0.121 0.000 2.556 321 F HA 0.799 5.326 4.527 0.000 0.000 0.314 321 F C -0.272 175.649 175.800 0.202 0.000 1.106 321 F CA -0.067 58.051 58.000 0.197 0.000 0.911 321 F CB 1.116 40.225 39.000 0.182 0.000 1.190 321 F HN 0.777 nan 8.300 nan 0.000 0.448 322 A N 5.225 127.680 122.820 -0.608 0.000 2.574 322 A HA 0.799 5.119 4.320 0.000 0.000 0.297 322 A C -2.005 175.249 177.584 -0.550 0.000 1.062 322 A CA -0.535 51.204 52.037 -0.497 0.000 0.686 322 A CB 1.122 20.047 19.000 -0.126 0.000 1.285 322 A HN 1.039 nan 8.150 nan 0.000 0.403 323 F N -0.673 119.017 119.950 -0.433 0.000 2.626 323 F HA 0.849 5.377 4.527 0.000 0.000 0.311 323 F C -0.350 175.323 175.800 -0.212 0.000 1.088 323 F CA -0.881 56.944 58.000 -0.292 0.000 0.949 323 F CB 1.555 40.460 39.000 -0.158 0.000 1.322 323 F HN 0.315 nan 8.300 nan 0.000 0.461 324 S N 2.373 118.118 115.700 0.077 0.000 2.437 324 S HA 0.549 5.020 4.470 0.000 0.000 0.305 324 S C -0.975 173.734 174.600 0.182 0.000 1.109 324 S CA -0.545 57.696 58.200 0.069 0.000 1.099 324 S CB 1.407 64.669 63.200 0.102 0.000 1.004 324 S HN 0.733 nan 8.310 nan 0.000 0.475 325 L N 5.118 126.447 121.223 0.177 0.000 2.313 325 L HA 0.377 4.718 4.340 0.000 0.000 0.282 325 L C -0.632 176.288 176.870 0.083 0.000 1.092 325 L CA -0.093 54.815 54.840 0.114 0.000 0.831 325 L CB 0.096 42.225 42.059 0.116 0.000 1.159 325 L HN 0.488 nan 8.230 nan 0.000 0.442 326 I N 5.534 126.134 120.570 0.050 0.000 2.421 326 I HA 0.087 4.257 4.170 0.000 0.000 0.291 326 I C 1.282 177.425 176.117 0.043 0.000 1.089 326 I CA 0.257 61.598 61.300 0.068 0.000 1.354 326 I CB 0.246 38.291 38.000 0.075 0.000 1.413 326 I HN 0.794 nan 8.210 nan 0.000 0.513 327 T N 2.046 116.625 114.554 0.042 0.000 3.023 327 T HA 0.172 4.522 4.350 0.000 0.000 0.253 327 T C 0.444 175.143 174.700 -0.001 0.000 1.038 327 T CA -0.314 61.798 62.100 0.020 0.000 0.962 327 T CB 0.045 68.931 68.868 0.031 0.000 1.018 327 T HN 0.687 nan 8.240 nan 0.000 0.521 328 N N 0.060 118.759 118.700 -0.003 0.000 3.452 328 N HA 0.174 4.914 4.740 0.000 0.000 0.231 328 N C -1.630 173.883 175.510 0.006 0.000 1.264 328 N CA -0.734 52.310 53.050 -0.011 0.000 0.928 328 N CB 0.807 39.252 38.487 -0.070 0.000 1.547 328 N HN -0.128 nan 8.380 nan 0.000 0.509 329 M N 0.987 120.608 119.600 0.035 0.000 2.216 329 M HA 0.310 4.790 4.480 0.000 0.000 0.356 329 M C 0.283 176.623 176.300 0.067 0.000 1.205 329 M CA -0.610 54.714 55.300 0.039 0.000 1.122 329 M CB 0.107 32.725 32.600 0.030 0.000 1.571 329 M HN 0.609 nan 8.290 nan 0.000 0.464 330 C N 2.364 121.680 119.300 0.027 0.000 2.676 330 C HA 0.179 4.639 4.460 0.000 0.000 0.416 330 C C 0.922 175.948 174.990 0.059 0.000 1.299 330 C CA -0.358 58.686 59.018 0.044 0.000 2.048 330 C CB -0.246 27.490 27.740 -0.007 0.000 2.713 330 C HN 0.768 nan 8.230 nan 0.000 0.624 331 T N 4.719 119.331 114.554 0.097 0.000 2.817 331 T HA 0.115 4.465 4.350 0.000 0.000 0.295 331 T C 0.692 175.348 174.700 -0.074 0.000 0.958 331 T CA 0.462 62.551 62.100 -0.017 0.000 1.157 331 T CB 0.178 69.014 68.868 -0.055 0.000 0.898 331 T HN 0.595 nan 8.240 nan 0.000 0.536 332 M N 2.223 121.764 119.600 -0.098 0.000 2.346 332 M HA 0.212 4.692 4.480 0.000 0.000 0.280 332 M C 0.635 176.829 176.300 -0.176 0.000 1.075 332 M CA -0.068 55.159 55.300 -0.121 0.000 0.989 332 M CB 0.754 33.307 32.600 -0.079 0.000 1.447 332 M HN 0.581 nan 8.290 nan 0.000 0.511 333 S N -1.460 114.107 115.700 -0.222 0.000 2.537 333 S HA 0.345 4.815 4.470 0.000 0.000 0.270 333 S C -0.329 174.105 174.600 -0.277 0.000 1.142 333 S CA -0.691 57.370 58.200 -0.231 0.000 0.870 333 S CB 0.776 63.920 63.200 -0.093 0.000 1.112 333 S HN 0.259 nan 8.310 nan 0.000 0.466 334 Y N 1.803 122.097 120.300 -0.009 0.000 2.571 334 Y HA 0.167 4.718 4.550 0.000 0.000 0.294 334 Y C 2.036 177.927 175.900 -0.015 0.000 1.141 334 Y CA 0.804 58.897 58.100 -0.011 0.000 1.308 334 Y CB 0.014 38.470 38.460 -0.007 0.000 1.002 334 Y HN 0.732 nan 8.280 nan 0.000 0.551 335 E N 0.172 120.420 120.200 0.080 0.000 2.364 335 E HA -0.015 4.335 4.350 0.000 0.000 0.196 335 E C 0.432 177.034 176.600 0.004 0.000 0.990 335 E CA 0.006 56.431 56.400 0.043 0.000 0.886 335 E CB 0.152 29.872 29.700 0.034 0.000 0.866 335 E HN 0.586 nan 8.360 nan 0.000 0.493 336 E N 1.402 121.587 120.200 -0.024 0.000 2.392 336 E HA 0.117 4.467 4.350 0.000 0.000 0.256 336 E C -0.134 176.437 176.600 -0.049 0.000 1.145 336 E CA -0.318 56.058 56.400 -0.041 0.000 0.929 336 E CB 0.598 30.263 29.700 -0.058 0.000 0.998 336 E HN -0.197 nan 8.360 nan 0.000 0.442 337 E N 1.262 121.429 120.200 -0.055 0.000 2.259 337 E HA 0.083 4.434 4.350 0.000 0.000 0.281 337 E C -0.893 175.637 176.600 -0.116 0.000 1.027 337 E CA -0.178 56.181 56.400 -0.067 0.000 0.838 337 E CB 1.260 30.930 29.700 -0.050 0.000 1.066 337 E HN 0.519 nan 8.360 nan 0.000 0.401 338 E N 2.508 122.617 120.200 -0.153 0.000 2.156 338 E HA 0.186 4.536 4.350 0.000 0.000 0.279 338 E C -0.774 175.673 176.600 -0.254 0.000 0.965 338 E CA -0.168 56.059 56.400 -0.289 0.000 0.789 338 E CB 0.624 30.119 29.700 -0.342 0.000 1.098 338 E HN 0.331 nan 8.360 nan 0.000 0.397 339 E N 3.657 123.686 120.200 -0.284 0.000 4.052 339 E HA 0.124 4.474 4.350 0.000 0.000 0.219 339 E C -1.175 175.354 176.600 -0.118 0.000 1.166 339 E CA -0.516 55.793 56.400 -0.152 0.000 1.338 339 E CB 0.328 29.979 29.700 -0.081 0.000 1.212 339 E HN 0.469 nan 8.360 nan 0.000 0.432 340 H N 0.669 119.643 119.070 -0.160 0.000 2.899 340 H HA 0.138 4.694 4.556 0.000 0.000 0.303 340 H C -0.332 174.909 175.328 -0.145 0.000 1.042 340 H CA -0.529 55.322 56.048 -0.328 0.000 1.479 340 H CB 0.718 30.055 29.762 -0.707 0.000 1.493 340 H HN 0.241 nan 8.280 nan 0.000 0.534 341 C N 4.859 124.179 119.300 0.034 0.000 2.516 341 C HA 0.149 4.609 4.460 0.000 0.000 0.338 341 C C 1.832 176.915 174.990 0.155 0.000 1.132 341 C CA -0.623 58.466 59.018 0.117 0.000 1.310 341 C CB -0.058 27.723 27.740 0.068 0.000 1.898 341 C HN 1.033 nan 8.230 nan 0.000 0.452 342 H N 2.642 121.807 119.070 0.159 0.000 2.352 342 H HA -0.102 4.454 4.556 0.000 0.000 0.299 342 H C 1.458 176.848 175.328 0.104 0.000 1.097 342 H CA 2.897 59.039 56.048 0.156 0.000 1.311 342 H CB 0.332 30.179 29.762 0.143 0.000 1.377 342 H HN 0.818 nan 8.280 nan 0.000 0.504 343 D N -0.526 119.885 120.400 0.019 0.000 2.104 343 D HA -0.141 4.499 4.640 0.000 0.000 0.194 343 D C 2.371 178.635 176.300 -0.059 0.000 0.994 343 D CA 1.608 55.583 54.000 -0.043 0.000 0.830 343 D CB -0.420 40.397 40.800 0.027 0.000 0.959 343 D HN 0.367 nan 8.370 nan 0.000 0.452 344 S N 0.352 116.040 115.700 -0.021 0.000 2.368 344 S HA -0.104 4.366 4.470 0.000 0.000 0.225 344 S C 2.227 176.804 174.600 -0.037 0.000 1.030 344 S CA 0.485 58.672 58.200 -0.021 0.000 0.999 344 S CB -0.159 63.037 63.200 -0.006 0.000 0.844 344 S HN 0.271 nan 8.310 nan 0.000 0.459 345 I N 1.137 121.678 120.570 -0.048 0.000 2.179 345 I HA -0.160 4.011 4.170 0.000 0.000 0.242 345 I C 2.174 178.252 176.117 -0.065 0.000 1.088 345 I CA 1.002 62.279 61.300 -0.038 0.000 1.357 345 I CB -0.414 37.600 38.000 0.022 0.000 1.051 345 I HN 0.155 nan 8.210 nan 0.000 0.409 346 V N 0.873 120.689 119.914 -0.163 0.000 2.358 346 V HA -0.200 3.920 4.120 0.000 0.000 0.246 346 V C 2.591 178.645 176.094 -0.067 0.000 1.047 346 V CA 2.047 64.265 62.300 -0.137 0.000 1.035 346 V CB -1.446 30.244 31.823 -0.222 0.000 0.658 346 V HN 0.584 nan 8.190 nan 0.000 0.452 347 G N -0.011 108.753 108.800 -0.059 0.000 2.475 347 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 347 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 347 G C 1.638 176.526 174.900 -0.019 0.000 1.125 347 G CA 1.297 46.379 45.100 -0.031 0.000 0.755 347 G HN 0.402 nan 8.290 nan 0.000 0.565 348 V N 1.382 121.286 119.914 -0.018 0.000 2.295 348 V HA -0.080 4.041 4.120 0.000 0.000 0.246 348 V C 3.113 179.205 176.094 -0.004 0.000 1.049 348 V CA 2.082 64.377 62.300 -0.009 0.000 1.024 348 V CB -1.024 30.796 31.823 -0.004 0.000 0.648 348 V HN 0.440 nan 8.190 nan 0.000 0.447 349 G N -0.127 108.674 108.800 0.002 0.000 2.402 349 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 349 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 349 G C 1.618 176.523 174.900 0.008 0.000 1.162 349 G CA 0.757 45.865 45.100 0.013 0.000 0.777 349 G HN 0.502 nan 8.290 nan 0.000 0.539 350 K N 0.647 121.045 120.400 -0.003 0.000 2.063 350 K HA -0.083 4.237 4.320 0.000 0.000 0.208 350 K C 2.034 178.634 176.600 -0.000 0.000 1.048 350 K CA 1.242 57.528 56.287 -0.002 0.000 0.928 350 K CB -0.179 32.316 32.500 -0.008 0.000 0.713 350 K HN 0.122 nan 8.250 nan 0.000 0.442 351 N N 0.897 119.595 118.700 -0.004 0.000 2.573 351 N HA -0.090 4.650 4.740 0.000 0.000 0.187 351 N C 0.614 176.121 175.510 -0.005 0.000 1.107 351 N CA 0.873 53.920 53.050 -0.005 0.000 0.918 351 N CB 0.150 38.632 38.487 -0.008 0.000 0.966 351 N HN 0.178 nan 8.380 nan 0.000 0.448 352 R N 0.173 120.672 120.500 -0.002 0.000 2.629 352 R HA 0.095 4.435 4.340 0.000 0.000 0.386 352 R C 1.236 177.543 176.300 0.010 0.000 1.071 352 R CA -0.086 56.011 56.100 -0.004 0.000 1.104 352 R CB 0.446 30.737 30.300 -0.016 0.000 1.370 352 R HN 0.393 nan 8.270 nan 0.000 0.574 353 E N 0.868 121.078 120.200 0.016 0.000 2.153 353 E HA -0.254 4.096 4.350 0.000 0.000 0.194 353 E C 1.485 178.105 176.600 0.034 0.000 0.988 353 E CA 1.095 57.512 56.400 0.028 0.000 0.811 353 E CB 0.106 29.819 29.700 0.022 0.000 0.746 353 E HN 0.110 nan 8.360 nan 0.000 0.466 354 K N 0.712 121.125 120.400 0.022 0.000 2.002 354 K HA -0.106 4.214 4.320 0.000 0.000 0.209 354 K C 2.222 178.842 176.600 0.032 0.000 1.048 354 K CA 2.167 58.468 56.287 0.024 0.000 0.930 354 K CB -0.206 32.302 32.500 0.013 0.000 0.714 354 K HN 0.096 nan 8.250 nan 0.000 0.438 355 T N 1.789 116.355 114.554 0.020 0.000 2.652 355 T HA -0.168 4.183 4.350 0.000 0.000 0.267 355 T C 1.799 176.532 174.700 0.055 0.000 1.039 355 T CA 1.707 63.818 62.100 0.018 0.000 1.153 355 T CB -0.315 68.537 68.868 -0.027 0.000 0.863 355 T HN 0.133 nan 8.240 nan 0.000 0.428 356 L N 0.697 121.952 121.223 0.053 0.000 2.043 356 L HA -0.076 4.264 4.340 0.000 0.000 0.212 356 L C 2.993 179.977 176.870 0.189 0.000 1.075 356 L CA 1.524 56.437 54.840 0.122 0.000 0.752 356 L CB -0.985 41.153 42.059 0.131 0.000 0.891 356 L HN 0.381 nan 8.230 nan 0.000 0.432 357 G N -0.751 108.124 108.800 0.125 0.000 2.404 357 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 357 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 357 G C 1.459 176.418 174.900 0.098 0.000 1.174 357 G CA 0.727 45.892 45.100 0.108 0.000 0.780 357 G HN 0.299 nan 8.290 nan 0.000 0.537 358 E N 0.170 120.423 120.200 0.088 0.000 2.058 358 E HA -0.146 4.204 4.350 0.000 0.000 0.194 358 E C 1.991 178.644 176.600 0.087 0.000 0.997 358 E CA 0.900 57.342 56.400 0.070 0.000 0.801 358 E CB -0.551 29.184 29.700 0.059 0.000 0.746 358 E HN 0.337 nan 8.360 nan 0.000 0.450 359 F N 0.019 119.953 119.950 -0.026 0.000 2.069 359 F HA -0.201 4.327 4.527 0.000 0.000 0.298 359 F C 2.120 177.915 175.800 -0.009 0.000 1.113 359 F CA 1.675 59.643 58.000 -0.052 0.000 1.214 359 F CB -0.568 38.359 39.000 -0.121 0.000 0.978 359 F HN -0.053 nan 8.300 nan 0.000 0.474 360 V N -0.651 119.334 119.914 0.118 0.000 2.407 360 V HA -0.282 3.838 4.120 0.000 0.000 0.248 360 V C 2.645 178.725 176.094 -0.023 0.000 1.055 360 V CA 1.959 64.305 62.300 0.077 0.000 1.049 360 V CB -0.967 31.015 31.823 0.266 0.000 0.662 360 V HN 0.528 nan 8.190 nan 0.000 0.455 361 S N -0.270 115.431 115.700 0.001 0.000 2.368 361 S HA -0.223 4.248 4.470 0.000 0.000 0.225 361 S C 2.179 176.745 174.600 -0.057 0.000 1.030 361 S CA 1.595 59.786 58.200 -0.014 0.000 0.999 361 S CB -0.234 62.971 63.200 0.009 0.000 0.844 361 S HN 0.578 nan 8.310 nan 0.000 0.459 362 R N -0.094 120.347 120.500 -0.098 0.000 2.092 362 R HA 0.004 4.344 4.340 0.000 0.000 0.231 362 R C 2.213 178.405 176.300 -0.179 0.000 1.119 362 R CA 1.518 57.539 56.100 -0.130 0.000 0.970 362 R CB -0.532 29.683 30.300 -0.141 0.000 0.864 362 R HN 0.431 nan 8.270 nan 0.000 0.440 363 I N 0.181 120.568 120.570 -0.305 0.000 2.179 363 I HA -0.261 3.909 4.170 0.000 0.000 0.242 363 I C 2.289 178.318 176.117 -0.147 0.000 1.088 363 I CA 1.228 62.329 61.300 -0.332 0.000 1.357 363 I CB -0.210 37.440 38.000 -0.584 0.000 1.051 363 I HN -0.086 nan 8.210 nan 0.000 0.409 364 V N 0.814 120.670 119.914 -0.096 0.000 2.343 364 V HA -0.320 3.800 4.120 0.000 0.000 0.247 364 V C 2.507 178.598 176.094 -0.006 0.000 1.051 364 V CA 2.002 64.275 62.300 -0.045 0.000 1.036 364 V CB -0.770 31.037 31.823 -0.027 0.000 0.654 364 V HN 0.460 nan 8.190 nan 0.000 0.451 365 K N -0.236 120.164 120.400 -0.001 0.000 2.063 365 K HA -0.296 4.024 4.320 0.000 0.000 0.208 365 K C 2.199 178.854 176.600 0.092 0.000 1.048 365 K CA 2.266 58.582 56.287 0.048 0.000 0.928 365 K CB -0.306 32.199 32.500 0.009 0.000 0.713 365 K HN 0.636 nan 8.250 nan 0.000 0.442 366 H N 0.652 119.697 119.070 -0.043 0.000 2.321 366 H HA -0.040 4.517 4.556 0.000 0.000 0.300 366 H C 1.936 177.267 175.328 0.006 0.000 1.087 366 H CA 2.248 58.283 56.048 -0.022 0.000 1.319 366 H CB -0.126 29.576 29.762 -0.099 0.000 1.379 366 H HN 0.188 nan 8.280 nan 0.000 0.501 367 I N -0.416 120.111 120.570 -0.071 0.000 2.208 367 I HA -0.327 3.844 4.170 0.000 0.000 0.245 367 I C 2.405 178.428 176.117 -0.156 0.000 1.097 367 I CA 1.825 63.003 61.300 -0.204 0.000 1.363 367 I CB -0.374 37.432 38.000 -0.322 0.000 1.051 367 I HN 0.412 nan 8.210 nan 0.000 0.413 368 H N 0.008 119.001 119.070 -0.128 0.000 2.299 368 H HA -0.260 4.296 4.556 0.000 0.000 0.302 368 H C 2.186 177.497 175.328 -0.028 0.000 1.078 368 H CA 1.994 58.001 56.048 -0.068 0.000 1.323 368 H CB -0.430 29.321 29.762 -0.018 0.000 1.381 368 H HN 0.317 nan 8.280 nan 0.000 0.498 369 Y N 1.644 121.844 120.300 -0.166 0.000 2.081 369 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 369 Y C 2.356 178.109 175.900 -0.244 0.000 1.163 369 Y CA 2.232 60.210 58.100 -0.202 0.000 1.135 369 Y CB -0.204 38.183 38.460 -0.121 0.000 0.970 369 Y HN 0.292 nan 8.280 nan 0.000 0.498 370 E N 0.829 120.886 120.200 -0.238 0.000 2.209 370 E HA -0.116 4.235 4.350 0.000 0.000 0.196 370 E C 1.118 177.566 176.600 -0.253 0.000 0.993 370 E CA 0.841 57.062 56.400 -0.299 0.000 0.819 370 E CB -0.686 28.831 29.700 -0.305 0.000 0.745 370 E HN 0.467 nan 8.360 nan 0.000 0.477 371 A N 0.000 122.678 122.820 -0.237 0.000 2.254 371 A HA 0.000 4.320 4.320 0.000 0.000 0.244 371 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 371 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486