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_C 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 0.000 175.899 175.900 -0.002 0.000 1.272 90 Y CA 0.000 58.055 58.100 -0.076 0.000 1.940 90 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 91 T N -2.064 112.561 114.554 0.118 0.000 2.816 91 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 91 T C 0.969 175.815 174.700 0.242 0.000 0.993 91 T CA -0.253 61.944 62.100 0.162 0.000 0.994 91 T CB 0.955 69.879 68.868 0.093 0.000 1.025 91 T HN 0.583 nan 8.240 nan 0.000 0.529 92 Y N 1.109 121.502 120.300 0.155 0.000 2.114 92 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 92 Y C 2.038 177.979 175.900 0.069 0.000 1.165 92 Y CA 2.451 60.616 58.100 0.108 0.000 1.148 92 Y CB -0.554 37.846 38.460 -0.101 0.000 0.972 92 Y HN 0.730 nan 8.280 nan 0.000 0.504 93 D N -0.833 119.681 120.400 0.191 0.000 2.092 93 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 93 D C 2.195 178.508 176.300 0.021 0.000 0.994 93 D CA 2.192 56.250 54.000 0.098 0.000 0.828 93 D CB -0.743 40.117 40.800 0.100 0.000 0.963 93 D HN 0.370 nan 8.370 nan 0.000 0.450 94 T N 0.954 115.514 114.554 0.011 0.000 2.720 94 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 94 T C 2.189 176.897 174.700 0.014 0.000 1.037 94 T CA 0.737 62.812 62.100 -0.042 0.000 1.144 94 T CB -0.334 68.449 68.868 -0.142 0.000 0.864 94 T HN 0.121 nan 8.240 nan 0.000 0.444 95 L N 0.632 121.871 121.223 0.027 0.000 2.093 95 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 95 L C 2.805 179.656 176.870 -0.032 0.000 1.085 95 L CA 1.000 55.852 54.840 0.020 0.000 0.755 95 L CB -0.430 41.676 42.059 0.079 0.000 0.904 95 L HN 0.196 nan 8.230 nan 0.000 0.435 96 Q N 0.554 120.269 119.800 -0.141 0.000 2.230 96 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 96 Q C 1.978 177.968 176.000 -0.016 0.000 0.963 96 Q CA 1.535 57.252 55.803 -0.144 0.000 0.866 96 Q CB -0.068 28.507 28.738 -0.270 0.000 0.931 96 Q HN 0.513 nan 8.270 nan 0.000 0.452 97 E N -0.261 119.957 120.200 0.029 0.000 2.106 97 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 97 E C 1.744 178.424 176.600 0.133 0.000 0.984 97 E CA 1.225 57.679 56.400 0.090 0.000 0.806 97 E CB -0.172 29.599 29.700 0.118 0.000 0.750 97 E HN 0.554 nan 8.360 nan 0.000 0.458 98 I N 1.320 121.970 120.570 0.132 0.000 2.252 98 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 98 I C 2.725 178.919 176.117 0.129 0.000 1.102 98 I CA 0.990 62.379 61.300 0.148 0.000 1.385 98 I CB -0.420 37.695 38.000 0.192 0.000 1.064 98 I HN 0.167 nan 8.210 nan 0.000 0.414 99 A N 0.682 123.551 122.820 0.082 0.000 1.858 99 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 99 A C 2.417 180.017 177.584 0.027 0.000 1.190 99 A CA 2.576 54.643 52.037 0.050 0.000 0.617 99 A CB -1.210 17.801 19.000 0.019 0.000 0.827 99 A HN 0.376 nan 8.150 nan 0.000 0.443 100 T N -1.438 113.135 114.554 0.031 0.000 2.684 100 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 100 T C 1.740 176.446 174.700 0.009 0.000 1.036 100 T CA 1.723 63.831 62.100 0.013 0.000 1.148 100 T CB -0.524 68.359 68.868 0.026 0.000 0.863 100 T HN 0.566 nan 8.240 nan 0.000 0.436 101 Y N 1.820 122.087 120.300 -0.054 0.000 2.069 101 Y HA -0.231 4.319 4.550 -0.000 0.000 0.278 101 Y C 1.988 177.789 175.900 -0.166 0.000 1.175 101 Y CA 1.448 59.503 58.100 -0.075 0.000 1.134 101 Y CB -0.514 37.913 38.460 -0.056 0.000 0.965 101 Y HN 0.145 nan 8.280 nan 0.000 0.498 102 L N -0.625 120.533 121.223 -0.108 0.000 2.072 102 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 102 L C 2.449 179.074 176.870 -0.409 0.000 1.079 102 L CA 1.078 55.659 54.840 -0.432 0.000 0.752 102 L CB -0.594 41.267 42.059 -0.331 0.000 0.906 102 L HN 0.268 nan 8.230 nan 0.000 0.436 103 L N -0.442 120.643 121.223 -0.231 0.000 2.191 103 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 103 L C 2.339 179.109 176.870 -0.166 0.000 1.103 103 L CA 1.104 55.835 54.840 -0.182 0.000 0.769 103 L CB -0.429 41.573 42.059 -0.094 0.000 0.908 103 L HN 0.291 nan 8.230 nan 0.000 0.438 104 E N -0.153 119.943 120.200 -0.173 0.000 2.347 104 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 104 E C 1.726 178.226 176.600 -0.166 0.000 1.008 104 E CA 0.529 56.837 56.400 -0.154 0.000 0.852 104 E CB 0.174 29.784 29.700 -0.150 0.000 0.783 104 E HN 0.456 nan 8.360 nan 0.000 0.505 105 R N -0.525 119.854 120.500 -0.201 0.000 2.476 105 R HA 0.129 4.469 4.340 -0.000 0.000 0.276 105 R C 0.291 176.586 176.300 -0.008 0.000 0.941 105 R CA 0.132 56.175 56.100 -0.096 0.000 1.088 105 R CB 1.289 31.552 30.300 -0.062 0.000 1.216 105 R HN -0.144 nan 8.270 nan 0.000 0.533 106 T N -0.571 113.907 114.554 -0.127 0.000 2.912 106 T HA 0.193 4.543 4.350 -0.000 0.000 0.299 106 T C 0.136 174.747 174.700 -0.148 0.000 1.052 106 T CA -0.581 61.425 62.100 -0.156 0.000 0.996 106 T CB 1.976 70.622 68.868 -0.371 0.000 1.070 106 T HN 0.066 nan 8.240 nan 0.000 0.465 107 E N 2.354 122.505 120.200 -0.081 0.000 2.435 107 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 107 E C 0.320 176.900 176.600 -0.032 0.000 1.029 107 E CA 0.017 56.389 56.400 -0.046 0.000 0.865 107 E CB 0.167 29.861 29.700 -0.009 0.000 0.833 107 E HN 0.435 nan 8.360 nan 0.000 0.510 108 L N 1.748 122.943 121.223 -0.047 0.000 2.456 108 L HA 0.005 4.344 4.340 -0.000 0.000 0.272 108 L C 0.348 177.227 176.870 0.016 0.000 1.189 108 L CA 0.535 55.364 54.840 -0.018 0.000 0.846 108 L CB 0.497 42.559 42.059 0.005 0.000 1.111 108 L HN -0.099 nan 8.230 nan 0.000 0.475 109 R N 4.007 124.524 120.500 0.029 0.000 2.564 109 R HA 0.335 4.675 4.340 -0.000 0.000 0.282 109 R C -2.452 173.879 176.300 0.052 0.000 1.573 109 R CA -1.668 54.461 56.100 0.048 0.000 1.588 109 R CB 0.480 30.798 30.300 0.029 0.000 1.154 109 R HN 0.375 nan 8.270 nan 0.000 0.606 110 P HA 0.184 nan 4.420 nan 0.000 0.275 110 P C 0.112 177.438 177.300 0.043 0.000 1.228 110 P CA -0.367 62.752 63.100 0.033 0.000 0.786 110 P CB 1.347 33.054 31.700 0.012 0.000 0.927 111 K N 0.465 120.892 120.400 0.045 0.000 2.353 111 K HA 0.224 4.544 4.320 -0.000 0.000 0.195 111 K C 0.086 176.740 176.600 0.090 0.000 1.031 111 K CA 0.083 56.413 56.287 0.071 0.000 1.079 111 K CB 0.241 32.789 32.500 0.080 0.000 0.857 111 K HN 0.271 nan 8.250 nan 0.000 0.535 112 V N 0.339 120.283 119.914 0.049 0.000 2.531 112 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 112 V C 0.187 176.289 176.094 0.014 0.000 1.034 112 V CA -1.275 61.059 62.300 0.058 0.000 0.865 112 V CB 1.751 33.590 31.823 0.027 0.000 0.995 112 V HN 0.164 nan 8.190 nan 0.000 0.424 113 G N 4.101 112.915 108.800 0.024 0.000 2.389 113 G HA2 0.801 4.761 3.960 -0.000 0.000 0.328 113 G HA3 0.801 4.761 3.960 -0.000 0.000 0.328 113 G C -0.982 173.911 174.900 -0.012 0.000 1.133 113 G CA -0.561 44.523 45.100 -0.026 0.000 0.891 113 G HN 0.624 nan 8.290 nan 0.000 0.485 114 I N 1.564 122.110 120.570 -0.040 0.000 2.447 114 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 114 I C -0.601 175.484 176.117 -0.053 0.000 1.023 114 I CA -0.600 60.684 61.300 -0.027 0.000 1.083 114 I CB 2.296 40.292 38.000 -0.007 0.000 1.245 114 I HN 0.215 nan 8.210 nan 0.000 0.434 115 I N 5.203 125.731 120.570 -0.072 0.000 2.312 115 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 115 I C -0.453 175.607 176.117 -0.095 0.000 1.008 115 I CA -0.406 60.840 61.300 -0.090 0.000 1.226 115 I CB 1.160 39.086 38.000 -0.123 0.000 1.371 115 I HN 0.534 nan 8.210 nan 0.000 0.468 116 C N 5.827 125.086 119.300 -0.069 0.000 2.265 116 C HA 0.587 5.047 4.460 -0.000 0.000 0.332 116 C C 1.251 176.204 174.990 -0.063 0.000 1.248 116 C CA -0.488 58.489 59.018 -0.068 0.000 1.727 116 C CB -0.229 27.478 27.740 -0.055 0.000 2.348 116 C HN 0.976 nan 8.230 nan 0.000 0.519 117 G N 2.330 111.103 108.800 -0.044 0.000 2.531 117 G HA2 0.390 4.350 3.960 -0.000 0.000 0.253 117 G HA3 0.390 4.350 3.960 -0.000 0.000 0.253 117 G C -0.197 174.693 174.900 -0.016 0.000 1.439 117 G CA -0.269 44.876 45.100 0.074 0.000 1.056 117 G HN 0.692 nan 8.290 nan 0.000 0.555 118 S N -0.396 115.416 115.700 0.186 0.000 2.498 118 S HA 0.406 4.876 4.470 -0.000 0.000 0.281 118 S C 1.229 175.855 174.600 0.043 0.000 1.265 118 S CA 0.800 59.101 58.200 0.167 0.000 1.071 118 S CB 0.529 63.974 63.200 0.408 0.000 0.894 118 S HN 1.891 nan 8.310 nan 0.000 0.491 119 G N 2.545 111.325 108.800 -0.034 0.000 2.148 119 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 119 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 119 G C 0.306 175.203 174.900 -0.006 0.000 0.981 119 G CA 0.267 45.354 45.100 -0.021 0.000 0.670 119 G HN 0.644 nan 8.290 nan 0.000 0.528 120 L N -0.110 121.097 121.223 -0.028 0.000 2.966 120 L HA 0.378 4.718 4.340 -0.000 0.000 0.262 120 L C 2.572 179.430 176.870 -0.020 0.000 1.165 120 L CA 0.762 55.603 54.840 0.003 0.000 0.978 120 L CB 0.309 42.371 42.059 0.004 0.000 1.337 120 L HN 0.185 nan 8.230 nan 0.000 0.563 121 G N 0.200 108.962 108.800 -0.065 0.000 2.462 121 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 121 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 121 G C 1.644 176.528 174.900 -0.026 0.000 1.121 121 G CA 1.558 46.619 45.100 -0.065 0.000 0.758 121 G HN 0.426 nan 8.290 nan 0.000 0.559 122 T N -0.517 114.032 114.554 -0.009 0.000 3.051 122 T HA 0.083 4.433 4.350 -0.000 0.000 0.269 122 T C 2.300 177.014 174.700 0.022 0.000 1.127 122 T CA 0.647 62.751 62.100 0.007 0.000 1.107 122 T CB -0.228 68.648 68.868 0.014 0.000 0.898 122 T HN 0.239 nan 8.240 nan 0.000 0.517 123 L N 0.732 121.974 121.223 0.031 0.000 2.043 123 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 123 L C 3.295 180.181 176.870 0.027 0.000 1.075 123 L CA 1.580 56.447 54.840 0.046 0.000 0.752 123 L CB -0.829 41.267 42.059 0.062 0.000 0.891 123 L HN 0.432 nan 8.230 nan 0.000 0.432 124 A N -0.758 122.068 122.820 0.009 0.000 2.015 124 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 124 A C 2.080 179.669 177.584 0.008 0.000 1.163 124 A CA 1.091 53.129 52.037 0.001 0.000 0.646 124 A CB -0.252 18.739 19.000 -0.014 0.000 0.806 124 A HN 0.348 nan 8.150 nan 0.000 0.448 125 E N 0.100 120.306 120.200 0.009 0.000 2.418 125 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 125 E C 1.533 178.145 176.600 0.020 0.000 1.026 125 E CA 0.735 57.142 56.400 0.011 0.000 0.862 125 E CB -0.208 29.497 29.700 0.008 0.000 0.799 125 E HN 0.782 nan 8.360 nan 0.000 0.518 126 Q N 0.041 119.857 119.800 0.026 0.000 2.425 126 Q HA 0.145 4.485 4.340 -0.000 0.000 0.204 126 Q C 0.487 176.511 176.000 0.040 0.000 0.933 126 Q CA -0.080 55.742 55.803 0.033 0.000 0.939 126 Q CB 0.330 29.091 28.738 0.038 0.000 1.044 126 Q HN 0.201 nan 8.270 nan 0.000 0.513 127 L N 1.300 122.547 121.223 0.040 0.000 2.452 127 L HA 0.173 4.513 4.340 -0.000 0.000 0.267 127 L C 0.714 177.628 176.870 0.073 0.000 1.188 127 L CA -0.210 54.665 54.840 0.057 0.000 0.821 127 L CB 0.344 42.427 42.059 0.040 0.000 1.102 127 L HN 0.042 nan 8.230 nan 0.000 0.470 128 T N -2.922 111.704 114.554 0.120 0.000 2.950 128 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 128 T C -0.087 174.730 174.700 0.196 0.000 1.035 128 T CA -0.676 61.499 62.100 0.124 0.000 1.028 128 T CB 1.623 70.548 68.868 0.095 0.000 1.109 128 T HN 0.650 nan 8.240 nan 0.000 0.514 129 D N -0.153 120.337 120.400 0.149 0.000 2.737 129 D HA -0.141 4.499 4.640 -0.000 0.000 0.238 129 D C -0.548 175.843 176.300 0.151 0.000 1.157 129 D CA 0.368 54.471 54.000 0.172 0.000 0.694 129 D CB -1.217 39.737 40.800 0.258 0.000 1.021 129 D HN 0.556 nan 8.370 nan 0.000 0.420 130 V N 1.627 121.593 119.914 0.087 0.000 2.546 130 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 130 V C 0.511 176.622 176.094 0.029 0.000 1.050 130 V CA -0.255 62.085 62.300 0.067 0.000 0.981 130 V CB 1.772 33.623 31.823 0.046 0.000 0.990 130 V HN 0.188 nan 8.190 nan 0.000 0.474 131 D N 2.849 123.283 120.400 0.057 0.000 2.408 131 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 131 D C -0.552 175.739 176.300 -0.015 0.000 1.075 131 D CA 0.126 54.096 54.000 -0.050 0.000 0.832 131 D CB 2.015 42.808 40.800 -0.011 0.000 1.162 131 D HN 0.487 nan 8.370 nan 0.000 0.515 132 S N 2.183 117.699 115.700 -0.306 0.000 2.500 132 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 132 S C -1.454 172.835 174.600 -0.519 0.000 1.092 132 S CA -0.628 57.463 58.200 -0.182 0.000 1.030 132 S CB 0.449 63.587 63.200 -0.104 0.000 1.031 132 S HN 0.245 nan 8.310 nan 0.000 0.483 133 F N 2.393 122.393 119.950 0.083 0.000 2.577 133 F HA 0.335 4.862 4.527 -0.000 0.000 0.344 133 F C -0.114 175.700 175.800 0.024 0.000 1.145 133 F CA -1.005 57.038 58.000 0.072 0.000 0.996 133 F CB 1.332 40.404 39.000 0.120 0.000 1.248 133 F HN 0.401 nan 8.300 nan 0.000 0.447 134 D N 1.930 122.408 120.400 0.129 0.000 2.455 134 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 134 D C 0.987 177.391 176.300 0.173 0.000 1.138 134 D CA 0.312 54.346 54.000 0.057 0.000 0.877 134 D CB 0.558 41.385 40.800 0.046 0.000 1.187 134 D HN 0.363 nan 8.370 nan 0.000 0.451 135 Y N 1.055 121.441 120.300 0.143 0.000 2.193 135 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 135 Y C 2.134 178.125 175.900 0.153 0.000 1.166 135 Y CA 1.246 59.457 58.100 0.184 0.000 1.181 135 Y CB -0.800 37.921 38.460 0.435 0.000 0.976 135 Y HN 0.580 nan 8.280 nan 0.000 0.520 136 E N -0.268 120.107 120.200 0.290 0.000 2.472 136 E HA -0.119 4.231 4.350 -0.000 0.000 0.200 136 E C 1.399 178.069 176.600 0.117 0.000 1.046 136 E CA 1.390 57.901 56.400 0.184 0.000 0.871 136 E CB -0.555 29.234 29.700 0.149 0.000 0.806 136 E HN 0.516 nan 8.360 nan 0.000 0.533 137 T N -1.413 113.212 114.554 0.118 0.000 3.022 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 137 T C 0.783 175.488 174.700 0.009 0.000 1.060 137 T CA -0.408 61.745 62.100 0.088 0.000 1.013 137 T CB -0.222 68.728 68.868 0.137 0.000 0.982 137 T HN 0.052 nan 8.240 nan 0.000 0.508 138 I N 3.887 124.425 120.570 -0.053 0.000 2.365 138 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 138 I C -2.174 173.779 176.117 -0.274 0.000 1.004 138 I CA -2.929 58.181 61.300 -0.316 0.000 1.311 138 I CB 1.110 38.828 38.000 -0.470 0.000 1.401 138 I HN -0.016 nan 8.210 nan 0.000 0.491 139 P HA -0.071 nan 4.420 nan 0.000 0.265 139 P C -0.229 176.999 177.300 -0.119 0.000 1.193 139 P CA 0.541 63.415 63.100 -0.376 0.000 0.765 139 P CB 0.227 31.688 31.700 -0.399 0.000 0.823 140 H N -1.558 117.549 119.070 0.062 0.000 3.179 140 H HA -0.196 4.360 4.556 -0.000 0.000 0.250 140 H C -0.121 175.299 175.328 0.154 0.000 1.142 140 H CA 0.601 56.724 56.048 0.126 0.000 1.165 140 H CB -2.159 27.730 29.762 0.211 0.000 1.253 140 H HN 0.375 nan 8.280 nan 0.000 0.325 141 F N 2.274 122.212 119.950 -0.021 0.000 2.394 141 F HA 0.360 4.887 4.527 -0.000 0.000 0.340 141 F C -1.503 174.156 175.800 -0.235 0.000 1.105 141 F CA -2.100 55.824 58.000 -0.127 0.000 1.124 141 F CB 0.944 39.895 39.000 -0.081 0.000 1.145 141 F HN -0.190 nan 8.300 nan 0.000 0.505 142 P HA 0.232 nan 4.420 nan 0.000 0.272 142 P C -1.197 175.799 177.300 -0.506 0.000 1.240 142 P CA -0.330 62.215 63.100 -0.925 0.000 0.791 142 P CB 0.672 31.095 31.700 -2.129 0.000 0.978 143 V N -2.162 117.681 119.914 -0.118 0.000 2.667 143 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 143 V C -0.209 176.236 176.094 0.584 0.000 1.048 143 V CA -0.685 61.837 62.300 0.371 0.000 0.928 143 V CB 1.732 33.742 31.823 0.312 0.000 1.004 143 V HN 0.383 nan 8.190 nan 0.000 0.444 144 S N 2.630 118.801 115.700 0.785 0.000 2.455 144 S HA 0.282 4.752 4.470 -0.000 0.000 0.278 144 S C 1.212 176.060 174.600 0.413 0.000 1.216 144 S CA 0.303 58.879 58.200 0.626 0.000 1.055 144 S CB 0.822 64.352 63.200 0.549 0.000 0.939 144 S HN 1.181 nan 8.310 nan 0.000 0.494 145 T N -0.416 114.346 114.554 0.346 0.000 3.069 145 T HA 0.199 4.548 4.350 -0.000 0.000 0.252 145 T C 0.386 175.199 174.700 0.188 0.000 1.053 145 T CA -0.175 62.060 62.100 0.226 0.000 0.964 145 T CB -0.077 68.884 68.868 0.155 0.000 1.005 145 T HN 0.281 nan 8.240 nan 0.000 0.532 146 V N 2.479 122.518 119.914 0.208 0.000 2.509 146 V HA 0.678 4.798 4.120 -0.000 0.000 0.284 146 V C 0.937 177.213 176.094 0.303 0.000 1.047 146 V CA -1.284 61.115 62.300 0.165 0.000 0.952 146 V CB 0.745 32.575 31.823 0.012 0.000 0.988 146 V HN 0.648 nan 8.190 nan 0.000 0.469 147 A N 3.754 126.752 122.820 0.298 0.000 2.540 147 A HA 0.499 4.819 4.320 -0.000 0.000 0.239 147 A C 1.500 179.361 177.584 0.461 0.000 1.061 147 A CA 0.657 52.901 52.037 0.344 0.000 0.758 147 A CB -0.468 18.719 19.000 0.312 0.000 0.991 147 A HN 2.177 nan 8.150 nan 0.000 0.502 148 G N 1.373 110.336 108.800 0.272 0.000 2.176 148 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 148 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 148 G C 0.031 174.959 174.900 0.047 0.000 0.979 148 G CA 0.733 45.922 45.100 0.148 0.000 0.641 148 G HN 1.168 nan 8.290 nan 0.000 0.530 149 H N 0.192 119.367 119.070 0.175 0.000 2.690 149 H HA 0.523 5.079 4.556 -0.000 0.000 0.280 149 H C 1.555 176.949 175.328 0.110 0.000 1.138 149 H CA -0.005 56.137 56.048 0.157 0.000 1.241 149 H CB 1.310 31.214 29.762 0.237 0.000 1.394 149 H HN 0.033 nan 8.280 nan 0.000 0.489 150 V N 2.243 122.200 119.914 0.071 0.000 2.332 150 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 150 V C 1.667 177.742 176.094 -0.032 0.000 1.055 150 V CA 1.879 64.190 62.300 0.018 0.000 1.038 150 V CB -0.829 30.974 31.823 -0.034 0.000 0.651 150 V HN 1.128 nan 8.190 nan 0.000 0.450 151 G N 0.531 109.241 108.800 -0.149 0.000 2.414 151 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 151 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 151 G C -0.114 174.084 174.900 -1.171 0.000 1.128 151 G CA 0.162 44.956 45.100 -0.510 0.000 0.944 151 G HN 0.602 nan 8.290 nan 0.000 0.500 152 R N -0.474 119.351 120.500 -1.125 0.000 2.564 152 R HA 0.599 4.939 4.340 -0.000 0.000 0.284 152 R C -1.092 175.057 176.300 -0.252 0.000 1.031 152 R CA -1.075 54.691 56.100 -0.555 0.000 0.904 152 R CB 1.098 31.262 30.300 -0.227 0.000 1.199 152 R HN 0.243 nan 8.270 nan 0.000 0.443 153 L N 5.260 126.536 121.223 0.090 0.000 2.260 153 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 153 L C -1.183 175.831 176.870 0.240 0.000 1.057 153 L CA -0.220 54.756 54.840 0.227 0.000 0.811 153 L CB 1.620 43.852 42.059 0.287 0.000 1.184 153 L HN 0.349 nan 8.230 nan 0.000 0.429 154 V N 5.881 125.843 119.914 0.080 0.000 2.357 154 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 154 V C -0.343 175.757 176.094 0.011 0.000 1.018 154 V CA -0.560 61.809 62.300 0.114 0.000 0.841 154 V CB 0.965 32.810 31.823 0.036 0.000 0.991 154 V HN 0.406 nan 8.190 nan 0.000 0.437 155 F N 3.161 123.166 119.950 0.092 0.000 2.410 155 F HA 0.832 5.359 4.527 -0.000 0.000 0.349 155 F C 0.924 176.695 175.800 -0.047 0.000 1.117 155 F CA -0.025 57.988 58.000 0.021 0.000 1.104 155 F CB 1.738 40.775 39.000 0.062 0.000 1.122 155 F HN 0.682 nan 8.300 nan 0.000 0.483 156 G N 1.671 110.474 108.800 0.004 0.000 2.548 156 G HA2 0.427 4.387 3.960 -0.000 0.000 0.301 156 G HA3 0.427 4.387 3.960 -0.000 0.000 0.301 156 G C -2.378 172.381 174.900 -0.234 0.000 1.349 156 G CA -0.777 44.284 45.100 -0.065 0.000 0.792 156 G HN 0.277 nan 8.290 nan 0.000 0.481 157 Y N -0.467 119.849 120.300 0.025 0.000 2.328 157 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 157 Y C 0.123 176.019 175.900 -0.007 0.000 1.008 157 Y CA -0.593 57.505 58.100 -0.004 0.000 1.129 157 Y CB 1.996 40.448 38.460 -0.013 0.000 1.185 157 Y HN 0.389 nan 8.280 nan 0.000 0.476 158 L N 3.887 125.167 121.223 0.095 0.000 2.262 158 L HA 0.650 4.990 4.340 -0.000 0.000 0.288 158 L C 0.472 177.379 176.870 0.061 0.000 1.035 158 L CA -0.529 54.349 54.840 0.062 0.000 0.820 158 L CB 0.412 42.488 42.059 0.029 0.000 1.204 158 L HN 0.807 nan 8.230 nan 0.000 0.424 159 A N 4.153 127.009 122.820 0.060 0.000 2.462 159 A HA 0.052 4.372 4.320 -0.000 0.000 0.294 159 A C 1.543 179.154 177.584 0.045 0.000 1.461 159 A CA 1.364 53.429 52.037 0.046 0.000 0.765 159 A CB -2.061 16.961 19.000 0.036 0.000 1.071 159 A HN 2.354 nan 8.150 nan 0.000 0.401 160 G N -3.439 105.401 108.800 0.066 0.000 2.176 160 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.253 160 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.253 160 G C 0.284 175.234 174.900 0.082 0.000 0.979 160 G CA 0.443 45.561 45.100 0.031 0.000 0.641 160 G HN 1.885 nan 8.290 nan 0.000 0.530 161 V N 2.760 122.705 119.914 0.051 0.000 2.398 161 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 161 V C -1.728 174.344 176.094 -0.038 0.000 1.026 161 V CA -1.840 60.386 62.300 -0.123 0.000 0.868 161 V CB 1.800 33.481 31.823 -0.237 0.000 0.982 161 V HN 0.170 nan 8.190 nan 0.000 0.443 162 P HA 0.198 nan 4.420 nan 0.000 0.267 162 P C -0.590 176.618 177.300 -0.152 0.000 1.209 162 P CA 0.331 63.249 63.100 -0.303 0.000 0.763 162 P CB 1.209 32.749 31.700 -0.267 0.000 0.816 163 V N 1.005 120.826 119.914 -0.155 0.000 3.102 163 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 163 V C -0.663 175.325 176.094 -0.177 0.000 1.135 163 V CA -1.386 60.847 62.300 -0.111 0.000 1.022 163 V CB 2.459 34.237 31.823 -0.075 0.000 1.056 163 V HN 0.463 nan 8.190 nan 0.000 0.436 164 M N 2.507 121.964 119.600 -0.238 0.000 2.243 164 M HA 0.699 5.179 4.480 -0.000 0.000 0.324 164 M C -1.543 174.578 176.300 -0.298 0.000 1.031 164 M CA -0.204 54.797 55.300 -0.497 0.000 0.949 164 M CB 1.307 33.592 32.600 -0.526 0.000 1.615 164 M HN 0.942 nan 8.290 nan 0.000 0.430 165 C N 6.255 125.390 119.300 -0.276 0.000 2.340 165 C HA 0.571 5.031 4.460 -0.000 0.000 0.323 165 C C -0.188 174.761 174.990 -0.068 0.000 1.260 165 C CA -0.689 58.253 59.018 -0.126 0.000 1.464 165 C CB 1.117 28.809 27.740 -0.079 0.000 2.156 165 C HN 0.965 nan 8.230 nan 0.000 0.476 166 M N 4.439 124.025 119.600 -0.023 0.000 2.135 166 M HA 0.210 4.690 4.480 -0.000 0.000 0.345 166 M C 0.174 176.497 176.300 0.038 0.000 1.340 166 M CA 0.390 55.734 55.300 0.074 0.000 1.162 166 M CB 0.591 33.215 32.600 0.039 0.000 1.570 166 M HN 0.644 nan 8.290 nan 0.000 0.454 167 Q N 3.590 123.402 119.800 0.020 0.000 2.566 167 Q HA 0.448 4.788 4.340 -0.000 0.000 0.221 167 Q C -0.309 175.673 176.000 -0.029 0.000 1.195 167 Q CA -0.156 55.626 55.803 -0.036 0.000 0.967 167 Q CB 0.468 29.168 28.738 -0.064 0.000 1.337 167 Q HN 0.941 nan 8.270 nan 0.000 0.553 168 G N 2.603 111.411 108.800 0.014 0.000 2.906 168 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 168 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 168 G C -1.226 173.755 174.900 0.136 0.000 1.170 168 G CA -0.423 44.788 45.100 0.185 0.000 0.775 168 G HN 0.728 nan 8.290 nan 0.000 0.630 169 R N 0.053 120.646 120.500 0.155 0.000 2.930 169 R HA 0.931 5.271 4.340 -0.000 0.000 0.257 169 R C -1.159 174.746 176.300 -0.659 0.000 1.107 169 R CA -1.023 54.828 56.100 -0.415 0.000 0.999 169 R CB 1.067 31.227 30.300 -0.233 0.000 1.209 169 R HN 0.558 nan 8.270 nan 0.000 0.486 170 F N 0.086 119.838 119.950 -0.329 0.000 2.508 170 F HA 0.462 4.989 4.527 -0.000 0.000 0.325 170 F C -0.474 175.073 175.800 -0.420 0.000 1.090 170 F CA -0.762 57.086 58.000 -0.253 0.000 0.945 170 F CB 1.791 40.635 39.000 -0.260 0.000 1.156 170 F HN 0.523 nan 8.300 nan 0.000 0.463 171 H N -0.549 118.566 119.070 0.075 0.000 2.572 171 H HA 0.279 4.835 4.556 -0.000 0.000 0.359 171 H C 0.502 175.696 175.328 -0.222 0.000 1.134 171 H CA -0.706 55.189 56.048 -0.255 0.000 1.187 171 H CB 1.211 30.374 29.762 -0.997 0.000 1.597 171 H HN 0.664 nan 8.280 nan 0.000 0.524 172 H N 1.906 120.904 119.070 -0.120 0.000 2.390 172 H HA -0.226 4.330 4.556 -0.000 0.000 0.298 172 H C 1.355 176.606 175.328 -0.128 0.000 1.106 172 H CA 2.251 58.229 56.048 -0.118 0.000 1.297 172 H CB -0.018 29.671 29.762 -0.122 0.000 1.375 172 H HN 0.786 nan 8.280 nan 0.000 0.509 173 Y N -0.525 119.766 120.300 -0.016 0.000 2.497 173 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 173 Y C 1.637 177.425 175.900 -0.187 0.000 1.137 173 Y CA 0.693 58.704 58.100 -0.148 0.000 1.285 173 Y CB -0.638 37.742 38.460 -0.133 0.000 0.991 173 Y HN 0.231 nan 8.280 nan 0.000 0.556 174 E N 0.429 120.458 120.200 -0.286 0.000 2.482 174 E HA 0.143 4.493 4.350 -0.000 0.000 0.196 174 E C 1.603 177.902 176.600 -0.503 0.000 1.047 174 E CA 0.601 56.813 56.400 -0.314 0.000 0.869 174 E CB -0.164 29.299 29.700 -0.396 0.000 0.836 174 E HN 0.755 nan 8.360 nan 0.000 0.520 175 G N 0.470 109.008 108.800 -0.436 0.000 2.184 175 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 175 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 175 G C -0.364 174.357 174.900 -0.298 0.000 0.995 175 G CA -0.478 44.394 45.100 -0.380 0.000 0.651 175 G HN 0.134 nan 8.290 nan 0.000 0.511 176 Y N 1.567 121.813 120.300 -0.090 0.000 2.359 176 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 176 Y C -1.723 174.228 175.900 0.086 0.000 1.058 176 Y CA -2.731 55.345 58.100 -0.040 0.000 1.244 176 Y CB 0.360 38.777 38.460 -0.072 0.000 1.187 176 Y HN -0.013 nan 8.280 nan 0.000 0.510 177 P HA 0.006 nan 4.420 nan 0.000 0.268 177 P C 0.832 178.168 177.300 0.059 0.000 1.208 177 P CA 0.075 63.283 63.100 0.181 0.000 0.777 177 P CB 0.810 32.563 31.700 0.088 0.000 0.875 178 L N 1.608 122.730 121.223 -0.169 0.000 2.079 178 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 178 L C 2.308 179.116 176.870 -0.104 0.000 1.081 178 L CA 2.075 56.722 54.840 -0.320 0.000 0.752 178 L CB -1.163 40.587 42.059 -0.515 0.000 0.896 178 L HN 0.438 nan 8.230 nan 0.000 0.433 179 A N 0.222 123.004 122.820 -0.063 0.000 1.940 179 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 179 A C 2.454 180.012 177.584 -0.044 0.000 1.176 179 A CA 2.048 54.062 52.037 -0.037 0.000 0.631 179 A CB -0.412 18.587 19.000 -0.002 0.000 0.814 179 A HN 0.385 nan 8.150 nan 0.000 0.446 180 K N -0.706 119.692 120.400 -0.002 0.000 2.062 180 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 180 K C 1.934 178.406 176.600 -0.214 0.000 1.051 180 K CA 1.474 57.721 56.287 -0.066 0.000 0.941 180 K CB -0.389 32.133 32.500 0.037 0.000 0.719 180 K HN 0.502 nan 8.250 nan 0.000 0.440 181 C N 0.616 119.880 119.300 -0.060 0.000 2.411 181 C HA -0.038 4.422 4.460 -0.000 0.000 0.279 181 C C 2.666 177.675 174.990 0.032 0.000 1.288 181 C CA 0.981 60.036 59.018 0.063 0.000 1.764 181 C CB -0.830 27.016 27.740 0.177 0.000 1.974 181 C HN 0.615 nan 8.230 nan 0.000 0.498 182 A N -0.093 122.719 122.820 -0.013 0.000 2.238 182 A HA 0.062 4.382 4.320 -0.000 0.000 0.210 182 A C 2.062 179.527 177.584 -0.198 0.000 1.179 182 A CA 0.643 52.636 52.037 -0.073 0.000 0.827 182 A CB -0.567 18.415 19.000 -0.028 0.000 0.856 182 A HN 0.532 nan 8.150 nan 0.000 0.488 183 M N 1.028 120.440 119.600 -0.314 0.000 2.106 183 M HA -0.108 4.372 4.480 -0.000 0.000 0.259 183 M C -1.275 174.796 176.300 -0.383 0.000 1.068 183 M CA 2.209 57.217 55.300 -0.487 0.000 1.100 183 M CB -1.746 30.273 32.600 -0.969 0.000 1.351 183 M HN 0.108 nan 8.290 nan 0.000 0.404 184 P HA -0.084 nan 4.420 nan 0.000 0.221 184 P C 1.821 179.069 177.300 -0.087 0.000 1.145 184 P CA 0.957 63.972 63.100 -0.141 0.000 0.795 184 P CB -0.143 31.508 31.700 -0.082 0.000 0.775 185 V N -0.467 119.370 119.914 -0.128 0.000 2.427 185 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 185 V C 2.411 178.454 176.094 -0.085 0.000 1.051 185 V CA 1.732 63.973 62.300 -0.099 0.000 1.048 185 V CB -0.839 30.909 31.823 -0.124 0.000 0.666 185 V HN 0.056 nan 8.190 nan 0.000 0.456 186 R N -0.508 119.890 120.500 -0.170 0.000 2.090 186 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 186 R C 2.231 178.543 176.300 0.021 0.000 1.110 186 R CA 1.119 57.108 56.100 -0.185 0.000 0.973 186 R CB -0.450 29.538 30.300 -0.519 0.000 0.869 186 R HN 0.383 nan 8.270 nan 0.000 0.440 187 V N 1.242 121.149 119.914 -0.012 0.000 2.287 187 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 187 V C 2.282 178.421 176.094 0.074 0.000 1.053 187 V CA 1.954 64.288 62.300 0.056 0.000 1.027 187 V CB -0.409 31.475 31.823 0.102 0.000 0.646 187 V HN 0.340 nan 8.190 nan 0.000 0.447 188 M N -0.806 118.829 119.600 0.057 0.000 2.082 188 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 188 M C 2.330 178.676 176.300 0.077 0.000 1.069 188 M CA 2.418 57.749 55.300 0.053 0.000 1.102 188 M CB -0.887 31.727 32.600 0.024 0.000 1.336 188 M HN 0.501 nan 8.290 nan 0.000 0.404 189 H N 0.874 119.955 119.070 0.019 0.000 2.319 189 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 189 H C 1.928 177.303 175.328 0.080 0.000 1.092 189 H CA 1.927 58.004 56.048 0.048 0.000 1.302 189 H CB -0.163 29.638 29.762 0.066 0.000 1.373 189 H HN 0.347 nan 8.280 nan 0.000 0.497 190 L N 0.489 121.692 121.223 -0.034 0.000 2.131 190 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 190 L C 2.803 179.625 176.870 -0.081 0.000 1.092 190 L CA 0.713 55.495 54.840 -0.097 0.000 0.759 190 L CB -0.269 41.793 42.059 0.004 0.000 0.903 190 L HN 0.304 nan 8.230 nan 0.000 0.435 191 I N -0.397 120.162 120.570 -0.018 0.000 2.614 191 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 191 I C 1.610 177.723 176.117 -0.007 0.000 1.189 191 I CA 1.167 62.477 61.300 0.017 0.000 1.462 191 I CB -0.264 37.796 38.000 0.100 0.000 1.092 191 I HN 0.523 nan 8.210 nan 0.000 0.442 192 G N -0.276 108.491 108.800 -0.054 0.000 2.175 192 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.182 192 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.182 192 G C 0.253 175.156 174.900 0.005 0.000 1.003 192 G CA -0.306 44.767 45.100 -0.046 0.000 0.666 192 G HN 0.276 nan 8.290 nan 0.000 0.506 193 C N 2.334 121.650 119.300 0.028 0.000 2.633 193 C HA 0.470 4.930 4.460 -0.000 0.000 0.415 193 C C 2.185 177.231 174.990 0.093 0.000 1.393 193 C CA 0.986 60.044 59.018 0.067 0.000 1.700 193 C CB 0.064 27.840 27.740 0.059 0.000 2.541 193 C HN 0.716 nan 8.230 nan 0.000 0.603 194 T N -0.992 113.643 114.554 0.136 0.000 3.044 194 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 194 T C 0.136 174.829 174.700 -0.012 0.000 1.081 194 T CA 0.566 62.730 62.100 0.107 0.000 1.040 194 T CB -0.066 68.899 68.868 0.161 0.000 0.962 194 T HN 0.788 nan 8.240 nan 0.000 0.506 195 H N 0.022 119.114 119.070 0.037 0.000 2.717 195 H HA 0.710 5.266 4.556 -0.000 0.000 0.366 195 H C -1.454 173.895 175.328 0.035 0.000 1.132 195 H CA -1.016 55.057 56.048 0.041 0.000 1.180 195 H CB 1.883 31.676 29.762 0.051 0.000 1.678 195 H HN 0.124 nan 8.280 nan 0.000 0.537 196 L N 3.645 124.943 121.223 0.124 0.000 2.325 196 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 196 L C -1.361 175.585 176.870 0.126 0.000 1.004 196 L CA -0.270 54.617 54.840 0.079 0.000 0.823 196 L CB 0.697 42.760 42.059 0.005 0.000 1.236 196 L HN 0.627 nan 8.230 nan 0.000 0.415 197 I N 5.602 126.244 120.570 0.119 0.000 2.307 197 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 197 I C 0.102 176.213 176.117 -0.009 0.000 1.021 197 I CA -0.358 61.030 61.300 0.147 0.000 1.224 197 I CB 1.437 39.571 38.000 0.224 0.000 1.376 197 I HN 0.794 nan 8.210 nan 0.000 0.470 198 A N 4.729 127.493 122.820 -0.093 0.000 2.304 198 A HA 0.787 5.107 4.320 -0.000 0.000 0.323 198 A C -0.219 177.141 177.584 -0.373 0.000 1.195 198 A CA -0.338 51.585 52.037 -0.190 0.000 0.826 198 A CB 1.133 20.038 19.000 -0.159 0.000 1.184 198 A HN 0.576 nan 8.150 nan 0.000 0.496 199 T N 1.961 116.282 114.554 -0.389 0.000 2.876 199 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 199 T C -0.725 173.772 174.700 -0.338 0.000 1.014 199 T CA -0.529 61.218 62.100 -0.588 0.000 0.986 199 T CB 0.993 69.575 68.868 -0.476 0.000 1.021 199 T HN 1.033 nan 8.240 nan 0.000 0.458 200 N N 0.837 119.355 118.700 -0.304 0.000 2.927 200 N HA 0.691 5.431 4.740 -0.000 0.000 0.248 200 N C -1.381 174.145 175.510 0.026 0.000 1.443 200 N CA -1.042 51.964 53.050 -0.073 0.000 0.870 200 N CB 0.975 39.438 38.487 -0.040 0.000 1.444 200 N HN 0.643 nan 8.380 nan 0.000 0.519 201 A N -0.330 122.570 122.820 0.134 0.000 2.316 201 A HA 0.892 5.212 4.320 -0.000 0.000 0.284 201 A C -0.273 177.437 177.584 0.210 0.000 1.115 201 A CA 0.027 52.160 52.037 0.161 0.000 0.812 201 A CB 0.080 19.187 19.000 0.178 0.000 1.064 201 A HN 1.182 nan 8.150 nan 0.000 0.489 202 A N 0.760 123.690 122.820 0.185 0.000 2.587 202 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 202 A C 0.079 177.728 177.584 0.109 0.000 1.087 202 A CA -0.070 52.085 52.037 0.198 0.000 0.692 202 A CB 1.000 20.182 19.000 0.304 0.000 1.291 202 A HN 1.897 nan 8.150 nan 0.000 0.407 203 G N -0.249 108.582 108.800 0.052 0.000 2.415 203 G HA2 0.514 4.474 3.960 -0.000 0.000 0.269 203 G HA3 0.514 4.474 3.960 -0.000 0.000 0.269 203 G C 0.343 175.262 174.900 0.031 0.000 1.209 203 G CA 0.179 45.269 45.100 -0.016 0.000 0.835 203 G HN 1.361 nan 8.290 nan 0.000 0.534 204 G N 0.213 109.037 108.800 0.040 0.000 2.393 204 G HA2 0.493 4.453 3.960 -0.000 0.000 0.311 204 G HA3 0.493 4.453 3.960 -0.000 0.000 0.311 204 G C 0.886 175.756 174.900 -0.051 0.000 1.067 204 G CA 0.496 45.627 45.100 0.052 0.000 1.000 204 G HN 0.906 nan 8.290 nan 0.000 0.422 205 A N 3.390 126.151 122.820 -0.098 0.000 1.970 205 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 205 A C 1.538 179.001 177.584 -0.202 0.000 1.170 205 A CA 0.241 52.205 52.037 -0.122 0.000 0.645 205 A CB -0.128 18.811 19.000 -0.102 0.000 0.816 205 A HN 0.555 nan 8.150 nan 0.000 0.447 206 N N 0.914 119.378 118.700 -0.393 0.000 2.405 206 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 206 N C -1.947 173.345 175.510 -0.363 0.000 1.152 206 N CA -1.673 51.062 53.050 -0.526 0.000 0.948 206 N CB 1.245 39.069 38.487 -1.105 0.000 1.111 206 N HN 0.106 nan 8.380 nan 0.000 0.485 207 P HA -0.117 nan 4.420 nan 0.000 0.230 207 P C 0.903 178.194 177.300 -0.015 0.000 1.158 207 P CA 0.940 63.995 63.100 -0.075 0.000 0.769 207 P CB 0.194 31.860 31.700 -0.056 0.000 0.807 208 K N -1.339 119.060 120.400 -0.003 0.000 2.366 208 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 208 K C 0.356 177.110 176.600 0.257 0.000 1.044 208 K CA 0.222 56.573 56.287 0.106 0.000 0.973 208 K CB -0.361 32.206 32.500 0.112 0.000 0.767 208 K HN -0.032 nan 8.250 nan 0.000 0.475 209 Y N 1.895 122.191 120.300 -0.006 0.000 2.330 209 Y HA 0.213 4.763 4.550 -0.000 0.000 0.341 209 Y C 0.769 176.663 175.900 -0.011 0.000 1.278 209 Y CA -0.959 57.136 58.100 -0.008 0.000 1.453 209 Y CB 0.433 38.891 38.460 -0.003 0.000 1.342 209 Y HN -0.040 nan 8.280 nan 0.000 0.590 210 R N 0.142 120.717 120.500 0.125 0.000 2.750 210 R HA 0.423 4.763 4.340 -0.000 0.000 0.281 210 R C -1.245 175.076 176.300 0.036 0.000 0.972 210 R CA -1.302 54.833 56.100 0.057 0.000 0.912 210 R CB 1.708 32.019 30.300 0.017 0.000 1.187 210 R HN 0.380 nan 8.270 nan 0.000 0.464 211 V N 1.879 121.810 119.914 0.028 0.000 2.644 211 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 211 V C 1.543 177.634 176.094 -0.004 0.000 1.053 211 V CA 2.107 64.417 62.300 0.016 0.000 1.186 211 V CB 0.566 32.395 31.823 0.011 0.000 0.895 211 V HN 1.103 nan 8.190 nan 0.000 0.490 212 G N 3.722 112.517 108.800 -0.009 0.000 2.213 212 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 212 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 212 G C -0.031 174.828 174.900 -0.068 0.000 0.991 212 G CA 0.022 45.103 45.100 -0.032 0.000 0.629 212 G HN 0.671 nan 8.290 nan 0.000 0.517 213 D N 0.335 120.689 120.400 -0.077 0.000 2.382 213 D HA 0.486 5.126 4.640 -0.000 0.000 0.240 213 D C 0.799 177.007 176.300 -0.152 0.000 1.146 213 D CA 0.254 54.166 54.000 -0.146 0.000 0.897 213 D CB 0.835 41.516 40.800 -0.198 0.000 1.197 213 D HN 0.327 nan 8.370 nan 0.000 0.432 214 I N 1.738 122.167 120.570 -0.236 0.000 2.339 214 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 214 I C 0.126 176.111 176.117 -0.221 0.000 0.994 214 I CA -0.414 60.744 61.300 -0.237 0.000 1.191 214 I CB 1.194 38.875 38.000 -0.531 0.000 1.343 214 I HN 0.093 nan 8.210 nan 0.000 0.458 215 M N 7.232 126.770 119.600 -0.104 0.000 2.061 215 M HA 0.321 4.801 4.480 -0.000 0.000 0.346 215 M C -1.087 175.223 176.300 0.017 0.000 1.112 215 M CA -1.053 54.190 55.300 -0.095 0.000 1.021 215 M CB 0.726 33.302 32.600 -0.040 0.000 1.530 215 M HN 0.320 nan 8.290 nan 0.000 0.437 216 L N 6.132 127.363 121.223 0.013 0.000 2.540 216 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 216 L C -0.127 176.717 176.870 -0.045 0.000 1.212 216 L CA 0.846 55.712 54.840 0.043 0.000 0.893 216 L CB -0.172 41.956 42.059 0.115 0.000 1.138 216 L HN 0.627 nan 8.230 nan 0.000 0.491 217 I N 4.719 125.176 120.570 -0.188 0.000 2.337 217 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 217 I C 1.352 177.241 176.117 -0.379 0.000 1.046 217 I CA 0.015 61.095 61.300 -0.367 0.000 1.324 217 I CB 0.522 38.105 38.000 -0.695 0.000 1.409 217 I HN 0.668 nan 8.210 nan 0.000 0.494 218 K N 3.472 123.757 120.400 -0.193 0.000 2.262 218 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 218 K C 0.134 176.716 176.600 -0.030 0.000 1.049 218 K CA 0.806 57.067 56.287 -0.044 0.000 0.979 218 K CB 0.447 32.964 32.500 0.029 0.000 0.773 218 K HN 0.632 nan 8.250 nan 0.000 0.474 219 D N -1.193 119.109 120.400 -0.164 0.000 2.710 219 D HA 0.134 4.774 4.640 -0.000 0.000 0.276 219 D C -1.738 174.571 176.300 0.014 0.000 1.267 219 D CA -0.478 53.523 54.000 0.000 0.000 0.772 219 D CB 1.216 42.048 40.800 0.053 0.000 1.299 219 D HN 0.274 nan 8.370 nan 0.000 0.421 220 H N -1.304 117.881 119.070 0.193 0.000 2.946 220 H HA 0.736 5.292 4.556 -0.000 0.000 0.365 220 H C -1.059 174.327 175.328 0.097 0.000 1.197 220 H CA -0.859 55.286 56.048 0.162 0.000 1.131 220 H CB 0.687 30.612 29.762 0.271 0.000 1.849 220 H HN 0.231 nan 8.280 nan 0.000 0.555 221 I N 1.999 122.731 120.570 0.270 0.000 2.390 221 I HA 0.177 4.347 4.170 -0.000 0.000 0.283 221 I C -0.199 175.844 176.117 -0.124 0.000 1.016 221 I CA -0.646 60.699 61.300 0.075 0.000 1.151 221 I CB 1.051 39.054 38.000 0.005 0.000 1.293 221 I HN 0.543 nan 8.210 nan 0.000 0.458 222 N N 7.232 125.792 118.700 -0.234 0.000 2.868 222 N HA 0.231 4.971 4.740 -0.000 0.000 0.252 222 N C 0.842 175.914 175.510 -0.730 0.000 1.130 222 N CA -0.009 52.806 53.050 -0.393 0.000 1.026 222 N CB 0.464 38.804 38.487 -0.246 0.000 1.335 222 N HN 0.603 nan 8.380 nan 0.000 0.516 223 L N 1.703 122.567 121.223 -0.597 0.000 2.012 223 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 223 L C 2.194 178.949 176.870 -0.191 0.000 1.073 223 L CA 1.195 55.760 54.840 -0.457 0.000 0.748 223 L CB -0.312 41.630 42.059 -0.195 0.000 0.891 223 L HN 0.525 nan 8.230 nan 0.000 0.431 224 M N -0.309 119.204 119.600 -0.147 0.000 2.088 224 M HA -0.215 4.265 4.480 -0.000 0.000 0.256 224 M C 2.359 178.627 176.300 -0.054 0.000 1.071 224 M CA 2.187 57.435 55.300 -0.085 0.000 1.097 224 M CB -1.185 31.342 32.600 -0.120 0.000 1.315 224 M HN 0.415 nan 8.290 nan 0.000 0.406 225 G N -0.135 108.618 108.800 -0.079 0.000 2.442 225 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 225 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 225 G C 1.185 176.179 174.900 0.156 0.000 1.141 225 G CA 0.564 45.669 45.100 0.007 0.000 0.763 225 G HN 0.253 nan 8.290 nan 0.000 0.554 226 F N 1.825 121.777 119.950 0.004 0.000 2.126 226 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 226 F C 2.982 178.782 175.800 0.001 0.000 1.096 226 F CA 0.380 58.383 58.000 0.006 0.000 1.255 226 F CB -1.058 37.949 39.000 0.011 0.000 0.997 226 F HN 0.268 nan 8.300 nan 0.000 0.479 227 A N -0.900 122.040 122.820 0.199 0.000 2.209 227 A HA 0.338 4.658 4.320 -0.000 0.000 0.212 227 A C 2.074 179.696 177.584 0.064 0.000 1.158 227 A CA 1.263 53.363 52.037 0.105 0.000 0.742 227 A CB -0.982 18.065 19.000 0.077 0.000 0.790 227 A HN 0.668 nan 8.150 nan 0.000 0.472 228 G N -1.047 107.789 108.800 0.060 0.000 2.201 228 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.212 228 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.212 228 G C 0.106 175.010 174.900 0.006 0.000 0.994 228 G CA 0.153 45.273 45.100 0.032 0.000 0.644 228 G HN 0.551 nan 8.290 nan 0.000 0.508 229 N N 1.447 120.140 118.700 -0.011 0.000 2.719 229 N HA 0.338 5.078 4.740 -0.000 0.000 0.243 229 N C -0.693 174.761 175.510 -0.095 0.000 1.104 229 N CA -0.241 52.772 53.050 -0.062 0.000 0.981 229 N CB -0.094 38.347 38.487 -0.078 0.000 1.290 229 N HN 0.414 nan 8.380 nan 0.000 0.513 230 N N 2.502 121.158 118.700 -0.074 0.000 2.238 230 N HA 0.382 5.122 4.740 -0.000 0.000 0.302 230 N C -2.174 173.293 175.510 -0.072 0.000 1.072 230 N CA -1.645 51.367 53.050 -0.064 0.000 0.792 230 N CB 2.463 40.932 38.487 -0.029 0.000 1.425 230 N HN 0.193 nan 8.380 nan 0.000 0.478 231 P HA 0.035 nan 4.420 nan 0.000 0.229 231 P C 1.008 178.265 177.300 -0.072 0.000 1.160 231 P CA 0.680 63.742 63.100 -0.064 0.000 0.777 231 P CB 0.570 32.252 31.700 -0.030 0.000 0.814 232 L N -1.002 120.174 121.223 -0.078 0.000 2.592 232 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 232 L C 1.600 178.417 176.870 -0.088 0.000 1.127 232 L CA -0.121 54.647 54.840 -0.121 0.000 0.884 232 L CB -0.470 41.500 42.059 -0.148 0.000 1.065 232 L HN 0.060 nan 8.230 nan 0.000 0.457 233 Q N 1.178 120.944 119.800 -0.057 0.000 2.361 233 Q HA 0.384 4.724 4.340 -0.000 0.000 0.276 233 Q C 0.319 176.300 176.000 -0.031 0.000 1.022 233 Q CA 0.906 56.686 55.803 -0.038 0.000 0.898 233 Q CB 0.784 29.507 28.738 -0.025 0.000 1.246 233 Q HN 0.277 nan 8.270 nan 0.000 0.410 234 G N 3.141 111.926 108.800 -0.025 0.000 2.498 234 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.651 234 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.651 234 G C -2.708 172.181 174.900 -0.018 0.000 1.284 234 G CA -0.883 44.208 45.100 -0.015 0.000 0.950 234 G HN 0.646 nan 8.290 nan 0.000 0.511 235 P HA 0.171 nan 4.420 nan 0.000 0.265 235 P C -0.141 177.166 177.300 0.012 0.000 1.187 235 P CA -0.101 62.999 63.100 -0.000 0.000 0.766 235 P CB 0.388 32.095 31.700 0.012 0.000 0.820 236 N N 2.260 120.964 118.700 0.005 0.000 2.456 236 N HA 0.068 4.808 4.740 -0.000 0.000 0.288 236 N C -1.075 174.484 175.510 0.081 0.000 1.059 236 N CA -0.318 52.760 53.050 0.046 0.000 0.946 236 N CB 0.840 39.334 38.487 0.011 0.000 1.150 236 N HN 0.282 nan 8.380 nan 0.000 0.479 237 D N 2.707 123.208 120.400 0.170 0.000 2.412 237 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 237 D C 0.763 177.112 176.300 0.082 0.000 1.093 237 D CA -0.213 53.850 54.000 0.106 0.000 0.850 237 D CB 0.967 41.855 40.800 0.148 0.000 1.046 237 D HN 0.516 nan 8.370 nan 0.000 0.507 238 E N 3.083 123.273 120.200 -0.016 0.000 2.333 238 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 238 E C 1.463 177.997 176.600 -0.111 0.000 1.007 238 E CA 0.562 56.934 56.400 -0.045 0.000 0.845 238 E CB 0.188 29.856 29.700 -0.053 0.000 0.766 238 E HN 0.537 nan 8.360 nan 0.000 0.507 239 R N -0.288 120.074 120.500 -0.229 0.000 2.148 239 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 239 R C 1.988 178.163 176.300 -0.209 0.000 1.103 239 R CA 0.993 56.897 56.100 -0.327 0.000 0.983 239 R CB -0.196 29.644 30.300 -0.767 0.000 0.874 239 R HN 0.124 nan 8.270 nan 0.000 0.451 240 F N -0.399 119.564 119.950 0.022 0.000 2.147 240 F HA 0.217 4.744 4.527 -0.000 0.000 0.291 240 F C 1.522 177.083 175.800 -0.398 0.000 1.093 240 F CA 1.051 58.998 58.000 -0.088 0.000 1.263 240 F CB -0.326 38.700 39.000 0.043 0.000 1.036 240 F HN 0.077 nan 8.300 nan 0.000 0.481 241 G N -1.701 106.942 108.800 -0.263 0.000 2.441 241 G HA2 0.400 4.360 3.960 -0.000 0.000 0.294 241 G HA3 0.400 4.360 3.960 -0.000 0.000 0.294 241 G C -3.121 171.678 174.900 -0.170 0.000 1.393 241 G CA -0.958 43.816 45.100 -0.543 0.000 0.796 241 G HN -0.247 nan 8.290 nan 0.000 0.494 242 P HA 0.236 nan 4.420 nan 0.000 0.276 242 P C 0.478 177.906 177.300 0.212 0.000 1.244 242 P CA -0.419 62.743 63.100 0.105 0.000 0.801 242 P CB 1.763 33.541 31.700 0.130 0.000 1.006 243 R N 1.530 122.033 120.500 0.006 0.000 2.113 243 R HA -0.068 4.272 4.340 -0.000 0.000 0.244 243 R C 0.133 176.170 176.300 -0.440 0.000 1.142 243 R CA 1.673 57.577 56.100 -0.326 0.000 0.953 243 R CB -1.149 28.762 30.300 -0.648 0.000 0.860 243 R HN 0.525 nan 8.270 nan 0.000 0.438 244 F N -1.106 118.956 119.950 0.186 0.000 2.577 244 F HA 0.475 5.002 4.527 -0.000 0.000 0.318 244 F C -0.503 175.426 175.800 0.214 0.000 1.065 244 F CA -1.294 56.759 58.000 0.088 0.000 0.929 244 F CB 1.740 40.757 39.000 0.028 0.000 1.237 244 F HN -0.028 nan 8.300 nan 0.000 0.468 245 F N -1.076 119.025 119.950 0.251 0.000 2.719 245 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 245 F C -0.486 175.385 175.800 0.118 0.000 1.138 245 F CA -1.581 56.511 58.000 0.154 0.000 0.943 245 F CB 0.739 39.810 39.000 0.119 0.000 1.304 245 F HN 0.686 nan 8.300 nan 0.000 0.445 246 G N 1.231 110.168 108.800 0.228 0.000 2.504 246 G HA2 0.494 4.454 3.960 -0.000 0.000 0.288 246 G HA3 0.494 4.454 3.960 -0.000 0.000 0.288 246 G C -0.118 174.903 174.900 0.203 0.000 1.182 246 G CA -0.915 44.261 45.100 0.126 0.000 0.894 246 G HN 0.687 nan 8.290 nan 0.000 0.521 247 M N 0.534 120.199 119.600 0.109 0.000 2.333 247 M HA 0.244 4.724 4.480 -0.000 0.000 0.257 247 M C 1.461 177.799 176.300 0.063 0.000 1.078 247 M CA -0.569 54.793 55.300 0.104 0.000 1.005 247 M CB -0.117 32.514 32.600 0.053 0.000 1.444 247 M HN 0.571 nan 8.290 nan 0.000 0.496 248 A N 2.554 125.413 122.820 0.065 0.000 2.567 248 A HA 0.095 4.415 4.320 -0.000 0.000 0.240 248 A C 0.807 178.421 177.584 0.049 0.000 1.053 248 A CA 0.361 52.430 52.037 0.054 0.000 0.755 248 A CB -0.312 18.720 19.000 0.053 0.000 0.978 248 A HN 0.708 nan 8.150 nan 0.000 0.507 249 N N 1.236 119.967 118.700 0.052 0.000 2.800 249 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 249 N C 0.965 176.489 175.510 0.022 0.000 1.078 249 N CA 1.491 54.575 53.050 0.056 0.000 0.804 249 N CB -2.018 36.499 38.487 0.050 0.000 1.135 249 N HN 0.762 nan 8.380 nan 0.000 0.565 250 T N -0.452 114.087 114.554 -0.024 0.000 2.635 250 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 250 T C 0.535 175.064 174.700 -0.285 0.000 1.040 250 T CA 1.378 63.376 62.100 -0.172 0.000 1.156 250 T CB -0.224 68.481 68.868 -0.270 0.000 0.863 250 T HN 0.353 nan 8.240 nan 0.000 0.430 251 Y N 2.106 122.423 120.300 0.028 0.000 2.556 251 Y HA 0.311 4.861 4.550 -0.000 0.000 0.352 251 Y C 0.271 176.234 175.900 0.104 0.000 1.006 251 Y CA -1.710 56.425 58.100 0.059 0.000 1.277 251 Y CB -0.195 38.284 38.460 0.031 0.000 1.136 251 Y HN 0.095 nan 8.280 nan 0.000 0.523 252 D N 5.440 125.982 120.400 0.237 0.000 2.451 252 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 252 D C -1.684 174.736 176.300 0.201 0.000 1.204 252 D CA -0.986 53.125 54.000 0.186 0.000 0.896 252 D CB 1.078 41.984 40.800 0.176 0.000 1.136 252 D HN 0.270 nan 8.370 nan 0.000 0.499 253 P HA -0.187 nan 4.420 nan 0.000 0.215 253 P C 0.874 178.242 177.300 0.113 0.000 1.153 253 P CA 1.450 64.628 63.100 0.130 0.000 0.853 253 P CB 0.183 31.941 31.700 0.097 0.000 0.788 254 K N -0.645 119.816 120.400 0.102 0.000 2.097 254 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 254 K C 2.084 178.712 176.600 0.047 0.000 1.049 254 K CA 1.156 57.491 56.287 0.080 0.000 0.933 254 K CB -0.721 31.839 32.500 0.099 0.000 0.717 254 K HN 0.197 nan 8.250 nan 0.000 0.442 255 L N 1.066 122.335 121.223 0.076 0.000 2.093 255 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 255 L C 1.897 178.747 176.870 -0.035 0.000 1.085 255 L CA 0.879 55.689 54.840 -0.050 0.000 0.755 255 L CB -0.486 41.566 42.059 -0.012 0.000 0.904 255 L HN 0.161 nan 8.230 nan 0.000 0.435 256 N N -0.416 118.406 118.700 0.203 0.000 2.084 256 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 256 N C 1.919 177.498 175.510 0.115 0.000 1.030 256 N CA 1.027 54.239 53.050 0.269 0.000 0.849 256 N CB -0.199 38.445 38.487 0.262 0.000 1.012 256 N HN 0.245 nan 8.380 nan 0.000 0.423 257 Q N 0.308 120.142 119.800 0.056 0.000 2.124 257 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 257 Q C 1.959 177.924 176.000 -0.058 0.000 0.977 257 Q CA 1.117 56.927 55.803 0.011 0.000 0.850 257 Q CB -0.447 28.299 28.738 0.013 0.000 0.901 257 Q HN 0.426 nan 8.270 nan 0.000 0.429 258 Q N 0.454 120.161 119.800 -0.156 0.000 2.167 258 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 258 Q C 1.807 177.655 176.000 -0.253 0.000 0.970 258 Q CA 1.548 57.165 55.803 -0.310 0.000 0.855 258 Q CB -0.356 27.956 28.738 -0.710 0.000 0.911 258 Q HN 0.338 nan 8.270 nan 0.000 0.438 259 A N 0.359 123.060 122.820 -0.197 0.000 1.972 259 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 259 A C 1.858 179.504 177.584 0.103 0.000 1.169 259 A CA 1.557 53.548 52.037 -0.077 0.000 0.635 259 A CB -0.350 18.721 19.000 0.118 0.000 0.810 259 A HN 0.404 nan 8.150 nan 0.000 0.446 260 K N -0.462 119.971 120.400 0.055 0.000 2.057 260 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 260 K C 1.844 178.451 176.600 0.013 0.000 1.050 260 K CA 1.249 57.563 56.287 0.045 0.000 0.935 260 K CB -0.377 32.141 32.500 0.030 0.000 0.715 260 K HN 0.274 nan 8.250 nan 0.000 0.439 261 V N 2.059 121.957 119.914 -0.026 0.000 2.255 261 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 261 V C 2.224 178.301 176.094 -0.028 0.000 1.051 261 V CA 1.786 64.062 62.300 -0.040 0.000 1.018 261 V CB -0.426 31.351 31.823 -0.076 0.000 0.641 261 V HN 0.246 nan 8.190 nan 0.000 0.445 262 I N 0.485 121.032 120.570 -0.039 0.000 2.151 262 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 262 I C 2.656 178.820 176.117 0.080 0.000 1.080 262 I CA 1.726 63.025 61.300 -0.002 0.000 1.339 262 I CB -0.662 37.300 38.000 -0.064 0.000 1.039 262 I HN 0.299 nan 8.210 nan 0.000 0.409 263 A N 0.431 123.328 122.820 0.129 0.000 1.908 263 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 263 A C 2.456 180.048 177.584 0.013 0.000 1.181 263 A CA 1.920 54.004 52.037 0.078 0.000 0.627 263 A CB -0.675 18.340 19.000 0.024 0.000 0.818 263 A HN 0.354 nan 8.150 nan 0.000 0.445 264 R N -0.628 119.876 120.500 0.006 0.000 2.115 264 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 264 R C 2.370 178.666 176.300 -0.006 0.000 1.111 264 R CA 1.584 57.680 56.100 -0.007 0.000 0.976 264 R CB -0.228 30.067 30.300 -0.009 0.000 0.870 264 R HN 0.728 nan 8.270 nan 0.000 0.445 265 Q N 0.100 119.899 119.800 -0.002 0.000 2.084 265 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 265 Q C 1.952 177.951 176.000 -0.002 0.000 0.978 265 Q CA 1.730 57.529 55.803 -0.006 0.000 0.844 265 Q CB -0.062 28.669 28.738 -0.011 0.000 0.898 265 Q HN 0.541 nan 8.270 nan 0.000 0.426 266 I N -4.459 116.116 120.570 0.009 0.000 3.883 266 I HA 0.395 4.565 4.170 -0.000 0.000 0.326 266 I C 0.843 176.955 176.117 -0.009 0.000 1.283 266 I CA 0.461 61.766 61.300 0.008 0.000 1.161 266 I CB 0.218 38.238 38.000 0.034 0.000 1.012 266 I HN 0.172 nan 8.210 nan 0.000 0.421 267 G N 3.260 112.050 108.800 -0.016 0.000 2.149 267 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 267 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 267 G C 0.497 175.371 174.900 -0.043 0.000 1.018 267 G CA 0.449 45.533 45.100 -0.026 0.000 0.728 267 G HN 0.801 nan 8.290 nan 0.000 0.508 268 I N -2.167 118.368 120.570 -0.059 0.000 3.927 268 I HA 0.358 4.528 4.170 -0.000 0.000 0.332 268 I C 1.907 177.958 176.117 -0.110 0.000 1.485 268 I CA 0.432 61.672 61.300 -0.101 0.000 1.131 268 I CB 0.214 38.117 38.000 -0.161 0.000 1.092 268 I HN 0.122 nan 8.210 nan 0.000 0.410 269 E N 2.195 122.351 120.200 -0.073 0.000 2.209 269 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 269 E C 1.236 177.791 176.600 -0.074 0.000 0.993 269 E CA 1.727 58.087 56.400 -0.066 0.000 0.819 269 E CB -0.826 28.851 29.700 -0.038 0.000 0.745 269 E HN 0.808 nan 8.360 nan 0.000 0.477 270 N N 0.942 119.600 118.700 -0.070 0.000 2.457 270 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 270 N C 0.418 175.875 175.510 -0.089 0.000 1.050 270 N CA 0.636 53.648 53.050 -0.065 0.000 0.906 270 N CB 0.189 38.647 38.487 -0.048 0.000 0.968 270 N HN 0.088 nan 8.380 nan 0.000 0.445 271 E N 0.255 120.383 120.200 -0.119 0.000 2.501 271 E HA 0.198 4.548 4.350 -0.000 0.000 0.200 271 E C -0.912 175.561 176.600 -0.211 0.000 1.016 271 E CA -0.210 56.100 56.400 -0.151 0.000 0.921 271 E CB 0.616 30.227 29.700 -0.147 0.000 1.034 271 E HN 0.182 nan 8.360 nan 0.000 0.468 272 L N 1.265 122.370 121.223 -0.197 0.000 2.313 272 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 272 L C -0.730 176.019 176.870 -0.201 0.000 1.013 272 L CA -0.415 54.295 54.840 -0.218 0.000 0.816 272 L CB 0.618 42.574 42.059 -0.173 0.000 1.236 272 L HN -0.158 nan 8.230 nan 0.000 0.419 273 R N 3.342 123.690 120.500 -0.254 0.000 2.939 273 R HA 0.615 4.955 4.340 -0.000 0.000 0.254 273 R C -1.198 175.025 176.300 -0.128 0.000 1.123 273 R CA -0.867 55.066 56.100 -0.278 0.000 1.020 273 R CB 1.728 31.592 30.300 -0.728 0.000 1.206 273 R HN 0.659 nan 8.270 nan 0.000 0.491 274 E N -0.387 119.790 120.200 -0.039 0.000 2.291 274 E HA 0.552 4.902 4.350 -0.000 0.000 0.276 274 E C -1.133 175.525 176.600 0.097 0.000 0.896 274 E CA -0.486 55.932 56.400 0.031 0.000 0.774 274 E CB 1.892 31.619 29.700 0.046 0.000 1.227 274 E HN 0.795 nan 8.360 nan 0.000 0.413 275 G N 1.327 110.186 108.800 0.098 0.000 2.500 275 G HA2 0.365 4.325 3.960 -0.000 0.000 0.299 275 G HA3 0.365 4.325 3.960 -0.000 0.000 0.299 275 G C -1.490 173.460 174.900 0.082 0.000 1.242 275 G CA -0.397 44.783 45.100 0.132 0.000 0.859 275 G HN 0.358 nan 8.290 nan 0.000 0.481 276 V N 0.685 120.657 119.914 0.097 0.000 2.435 276 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 276 V C -0.891 175.283 176.094 0.133 0.000 1.030 276 V CA -0.574 61.776 62.300 0.084 0.000 0.881 276 V CB 1.202 33.066 31.823 0.068 0.000 0.983 276 V HN 0.698 nan 8.190 nan 0.000 0.445 277 Y N 3.190 123.488 120.300 -0.004 0.000 2.420 277 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 277 Y C 0.195 176.119 175.900 0.039 0.000 1.094 277 Y CA -0.097 58.010 58.100 0.011 0.000 1.126 277 Y CB 2.089 40.533 38.460 -0.028 0.000 1.217 277 Y HN 0.632 nan 8.280 nan 0.000 0.462 278 T N 4.613 118.843 114.554 -0.541 0.000 2.907 278 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 278 T C -1.793 172.468 174.700 -0.731 0.000 1.043 278 T CA -0.529 61.302 62.100 -0.448 0.000 1.003 278 T CB 0.593 69.326 68.868 -0.226 0.000 1.084 278 T HN 0.821 nan 8.240 nan 0.000 0.483 279 C N 6.802 125.913 119.300 -0.314 0.000 2.301 279 C HA 0.772 5.232 4.460 -0.000 0.000 0.323 279 C C -0.672 174.280 174.990 -0.063 0.000 1.265 279 C CA -0.700 58.243 59.018 -0.124 0.000 1.503 279 C CB -1.683 26.116 27.740 0.099 0.000 2.195 279 C HN 0.811 nan 8.230 nan 0.000 0.477 280 L N 5.421 126.626 121.223 -0.029 0.000 2.334 280 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 280 L C 1.654 178.566 176.870 0.072 0.000 1.018 280 L CA -0.256 54.584 54.840 -0.001 0.000 0.811 280 L CB 1.400 43.446 42.059 -0.021 0.000 1.271 280 L HN 0.865 nan 8.230 nan 0.000 0.443 281 G N 0.769 109.615 108.800 0.078 0.000 2.476 281 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 281 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 281 G C 0.807 175.787 174.900 0.134 0.000 1.164 281 G CA 0.798 45.978 45.100 0.133 0.000 0.768 281 G HN 1.063 nan 8.290 nan 0.000 0.560 282 G N 0.081 108.891 108.800 0.015 0.000 2.645 282 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.239 282 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.239 282 G C -0.787 174.024 174.900 -0.148 0.000 1.331 282 G CA 0.399 45.420 45.100 -0.133 0.000 0.890 282 G HN 0.496 nan 8.290 nan 0.000 0.572 283 P HA 0.098 nan 4.420 nan 0.000 0.240 283 P C 0.691 177.591 177.300 -0.667 0.000 1.190 283 P CA 0.819 63.503 63.100 -0.694 0.000 0.781 283 P CB -0.397 30.847 31.700 -0.759 0.000 0.931 284 N N 0.087 118.532 118.700 -0.426 0.000 2.453 284 N HA 0.039 4.779 4.740 -0.000 0.000 0.253 284 N C -0.279 174.988 175.510 -0.406 0.000 1.252 284 N CA -0.290 52.536 53.050 -0.373 0.000 0.917 284 N CB -0.090 38.303 38.487 -0.156 0.000 1.117 284 N HN -0.197 nan 8.380 nan 0.000 0.442 285 F N -0.222 119.695 119.950 -0.054 0.000 2.352 285 F HA 0.296 4.823 4.527 -0.000 0.000 0.304 285 F C 1.054 176.846 175.800 -0.014 0.000 1.215 285 F CA -0.518 57.451 58.000 -0.051 0.000 1.121 285 F CB 0.258 39.227 39.000 -0.052 0.000 1.329 285 F HN 0.446 nan 8.300 nan 0.000 0.528 286 E N -0.522 119.806 120.200 0.213 0.000 2.313 286 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 286 E C -0.095 176.570 176.600 0.109 0.000 1.038 286 E CA -0.562 55.902 56.400 0.107 0.000 0.863 286 E CB 0.672 30.409 29.700 0.062 0.000 1.060 286 E HN 0.555 nan 8.360 nan 0.000 0.402 287 T N -1.758 112.839 114.554 0.072 0.000 2.816 287 T HA 0.138 4.488 4.350 -0.000 0.000 0.282 287 T C 1.260 175.970 174.700 0.017 0.000 0.993 287 T CA -0.789 61.349 62.100 0.064 0.000 0.994 287 T CB 0.754 69.668 68.868 0.076 0.000 1.025 287 T HN 0.125 nan 8.240 nan 0.000 0.529 288 V N 1.745 121.633 119.914 -0.043 0.000 2.287 288 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 288 V C 3.132 179.172 176.094 -0.091 0.000 1.053 288 V CA 2.443 64.634 62.300 -0.181 0.000 1.027 288 V CB -1.684 29.765 31.823 -0.625 0.000 0.646 288 V HN 1.087 nan 8.190 nan 0.000 0.447 289 A N -0.399 122.433 122.820 0.019 0.000 1.908 289 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 289 A C 2.156 179.756 177.584 0.027 0.000 1.181 289 A CA 2.085 54.156 52.037 0.056 0.000 0.627 289 A CB -0.504 18.561 19.000 0.109 0.000 0.818 289 A HN 0.659 nan 8.150 nan 0.000 0.445 290 E N -0.482 119.733 120.200 0.025 0.000 2.077 290 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 290 E C 1.975 178.575 176.600 -0.000 0.000 0.989 290 E CA 1.270 57.680 56.400 0.017 0.000 0.800 290 E CB -0.288 29.424 29.700 0.022 0.000 0.746 290 E HN 0.391 nan 8.360 nan 0.000 0.452 291 V N 1.712 121.619 119.914 -0.011 0.000 2.343 291 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 291 V C 2.109 178.183 176.094 -0.033 0.000 1.051 291 V CA 1.745 64.028 62.300 -0.027 0.000 1.036 291 V CB -0.407 31.396 31.823 -0.034 0.000 0.654 291 V HN 0.201 nan 8.190 nan 0.000 0.451 292 K N -0.266 120.114 120.400 -0.033 0.000 2.026 292 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 292 K C 2.239 178.833 176.600 -0.010 0.000 1.048 292 K CA 2.074 58.346 56.287 -0.025 0.000 0.929 292 K CB -0.329 32.161 32.500 -0.017 0.000 0.713 292 K HN 0.485 nan 8.250 nan 0.000 0.439 293 M N 1.091 120.691 119.600 0.001 0.000 2.086 293 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 293 M C 1.886 178.189 176.300 0.005 0.000 1.067 293 M CA 1.664 56.969 55.300 0.010 0.000 1.116 293 M CB -0.118 32.493 32.600 0.019 0.000 1.348 293 M HN 0.088 nan 8.290 nan 0.000 0.407 294 L N -0.108 121.112 121.223 -0.005 0.000 2.056 294 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 294 L C 2.869 179.728 176.870 -0.018 0.000 1.078 294 L CA 1.541 56.374 54.840 -0.012 0.000 0.749 294 L CB -0.757 41.285 42.059 -0.030 0.000 0.901 294 L HN 0.507 nan 8.230 nan 0.000 0.433 295 S N 0.517 116.200 115.700 -0.029 0.000 2.383 295 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 295 S C 2.124 176.710 174.600 -0.024 0.000 1.026 295 S CA 1.406 59.581 58.200 -0.041 0.000 0.981 295 S CB -0.236 62.931 63.200 -0.056 0.000 0.818 295 S HN 0.486 nan 8.310 nan 0.000 0.472 296 M N 0.394 119.987 119.600 -0.012 0.000 2.296 296 M HA 0.132 4.612 4.480 -0.000 0.000 0.265 296 M C 1.441 177.747 176.300 0.010 0.000 1.064 296 M CA 1.504 56.803 55.300 -0.001 0.000 1.109 296 M CB -0.421 32.181 32.600 0.003 0.000 1.396 296 M HN 0.272 nan 8.290 nan 0.000 0.430 297 L N 0.580 121.813 121.223 0.017 0.000 2.554 297 L HA 0.249 4.589 4.340 -0.000 0.000 0.226 297 L C 1.295 178.185 176.870 0.034 0.000 1.137 297 L CA 0.634 55.494 54.840 0.034 0.000 0.863 297 L CB -0.380 41.710 42.059 0.051 0.000 0.985 297 L HN 0.807 nan 8.230 nan 0.000 0.451 298 G N -0.274 108.535 108.800 0.015 0.000 2.154 298 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.186 298 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.186 298 G C 0.061 174.965 174.900 0.008 0.000 1.000 298 G CA -0.304 44.804 45.100 0.014 0.000 0.664 298 G HN 0.031 nan 8.290 nan 0.000 0.513 299 V N 1.353 121.262 119.914 -0.008 0.000 2.530 299 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 299 V C 0.874 176.937 176.094 -0.051 0.000 1.048 299 V CA 0.418 62.706 62.300 -0.020 0.000 0.997 299 V CB 1.509 33.307 31.823 -0.043 0.000 0.987 299 V HN 0.278 nan 8.190 nan 0.000 0.477 300 D N 2.765 123.143 120.400 -0.036 0.000 2.380 300 D HA 0.275 4.915 4.640 -0.000 0.000 0.212 300 D C 0.575 176.850 176.300 -0.042 0.000 1.021 300 D CA 0.735 54.668 54.000 -0.111 0.000 0.884 300 D CB 1.116 41.913 40.800 -0.005 0.000 1.001 300 D HN 0.624 nan 8.370 nan 0.000 0.506 301 A N 0.914 123.765 122.820 0.051 0.000 2.381 301 A HA 0.624 4.944 4.320 -0.000 0.000 0.299 301 A C -0.937 176.611 177.584 -0.060 0.000 1.049 301 A CA -0.530 51.567 52.037 0.101 0.000 0.715 301 A CB 1.223 20.396 19.000 0.288 0.000 1.222 301 A HN 0.004 nan 8.150 nan 0.000 0.428 302 I N 2.756 123.281 120.570 -0.075 0.000 2.355 302 I HA 0.604 4.774 4.170 -0.000 0.000 0.288 302 I C 0.774 176.825 176.117 -0.111 0.000 0.999 302 I CA -0.121 61.077 61.300 -0.170 0.000 1.163 302 I CB 1.860 39.808 38.000 -0.087 0.000 1.316 302 I HN 0.767 nan 8.210 nan 0.000 0.454 303 G N 5.106 113.738 108.800 -0.279 0.000 3.086 303 G HA2 0.699 4.658 3.960 -0.000 0.000 0.282 303 G HA3 0.699 4.658 3.960 -0.000 0.000 0.282 303 G C -0.403 174.528 174.900 0.051 0.000 1.343 303 G CA -0.584 44.535 45.100 0.031 0.000 0.895 303 G HN 0.474 nan 8.290 nan 0.000 0.557 304 M N 1.103 120.855 119.600 0.252 0.000 2.848 304 M HA 0.305 4.785 4.480 -0.000 0.000 0.420 304 M C 0.095 176.634 176.300 0.398 0.000 1.304 304 M CA -0.279 55.198 55.300 0.294 0.000 0.844 304 M CB 1.010 33.818 32.600 0.347 0.000 1.451 304 M HN 0.593 nan 8.290 nan 0.000 0.511 305 S N -2.604 113.339 115.700 0.404 0.000 2.929 305 S HA 0.694 5.164 4.470 -0.000 0.000 0.311 305 S C 0.443 175.097 174.600 0.090 0.000 1.213 305 S CA 0.268 58.639 58.200 0.285 0.000 0.908 305 S CB 2.099 65.418 63.200 0.199 0.000 1.287 305 S HN 0.198 nan 8.310 nan 0.000 0.594 306 T N -0.244 114.145 114.554 -0.275 0.000 12.862 306 T HA -0.246 4.104 4.350 -0.000 0.000 0.413 306 T C 1.276 175.798 174.700 -0.296 0.000 1.489 306 T CA 1.383 63.316 62.100 -0.279 0.000 2.437 306 T CB -2.020 66.675 68.868 -0.288 0.000 2.763 306 T HN 0.909 nan 8.240 nan 0.000 0.666 307 V N 3.252 123.064 119.914 -0.169 0.000 2.332 307 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 307 V C 2.397 178.384 176.094 -0.179 0.000 1.055 307 V CA 2.651 64.854 62.300 -0.162 0.000 1.038 307 V CB -0.734 30.940 31.823 -0.248 0.000 0.651 307 V HN 0.817 nan 8.190 nan 0.000 0.450 308 H N -0.098 118.927 119.070 -0.076 0.000 2.428 308 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 308 H C 2.024 177.314 175.328 -0.064 0.000 1.062 308 H CA 1.337 57.339 56.048 -0.076 0.000 1.350 308 H CB -0.412 29.289 29.762 -0.103 0.000 1.403 308 H HN 0.503 nan 8.280 nan 0.000 0.533 309 E N 1.062 121.038 120.200 -0.373 0.000 2.051 309 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 309 E C 2.278 178.797 176.600 -0.134 0.000 0.991 309 E CA 1.022 57.292 56.400 -0.218 0.000 0.799 309 E CB 0.130 29.674 29.700 -0.261 0.000 0.748 309 E HN 0.261 nan 8.360 nan 0.000 0.449 310 I N 0.954 121.455 120.570 -0.115 0.000 2.179 310 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 310 I C 2.412 178.510 176.117 -0.030 0.000 1.088 310 I CA 1.427 62.682 61.300 -0.076 0.000 1.357 310 I CB -0.825 37.152 38.000 -0.037 0.000 1.051 310 I HN 0.174 nan 8.210 nan 0.000 0.409 311 I N 0.440 121.039 120.570 0.049 0.000 2.226 311 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 311 I C 2.463 178.647 176.117 0.112 0.000 1.100 311 I CA 1.398 62.794 61.300 0.159 0.000 1.374 311 I CB -0.488 37.619 38.000 0.178 0.000 1.057 311 I HN 0.209 nan 8.210 nan 0.000 0.413 312 T N 0.735 115.295 114.554 0.011 0.000 2.746 312 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 312 T C 2.070 176.708 174.700 -0.105 0.000 1.039 312 T CA 1.473 63.539 62.100 -0.057 0.000 1.142 312 T CB -0.358 68.442 68.868 -0.112 0.000 0.866 312 T HN 0.481 nan 8.240 nan 0.000 0.444 313 A N 2.247 125.000 122.820 -0.112 0.000 1.883 313 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 313 A C 2.409 179.881 177.584 -0.188 0.000 1.186 313 A CA 1.236 53.191 52.037 -0.137 0.000 0.624 313 A CB -0.406 18.528 19.000 -0.110 0.000 0.822 313 A HN 0.224 nan 8.150 nan 0.000 0.444 314 R N -0.844 119.545 120.500 -0.186 0.000 2.091 314 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 314 R C 2.060 177.994 176.300 -0.610 0.000 1.136 314 R CA 1.904 57.827 56.100 -0.295 0.000 0.959 314 R CB -1.434 28.774 30.300 -0.153 0.000 0.856 314 R HN 0.831 nan 8.270 nan 0.000 0.437 315 H N 0.834 119.434 119.070 -0.784 0.000 2.321 315 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 315 H C 1.496 176.518 175.328 -0.510 0.000 1.102 315 H CA 2.185 57.710 56.048 -0.873 0.000 1.266 315 H CB -0.194 29.354 29.762 -0.357 0.000 1.363 315 H HN 0.418 nan 8.280 nan 0.000 0.492 316 C N -1.022 117.997 119.300 -0.468 0.000 2.525 316 C HA 0.652 5.112 4.460 -0.000 0.000 0.313 316 C C 1.766 176.512 174.990 -0.406 0.000 1.311 316 C CA 0.051 58.743 59.018 -0.545 0.000 1.725 316 C CB -0.850 26.459 27.740 -0.718 0.000 1.926 316 C HN 0.849 nan 8.230 nan 0.000 0.595 317 G N 0.922 109.525 108.800 -0.328 0.000 2.141 317 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 317 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 317 G C -0.092 174.717 174.900 -0.151 0.000 0.982 317 G CA 0.326 45.300 45.100 -0.209 0.000 0.662 317 G HN 0.626 nan 8.290 nan 0.000 0.527 318 M N 1.082 120.588 119.600 -0.157 0.000 2.241 318 M HA 0.391 4.871 4.480 -0.000 0.000 0.335 318 M C 0.663 176.848 176.300 -0.192 0.000 1.122 318 M CA 0.297 55.513 55.300 -0.140 0.000 1.164 318 M CB 0.711 33.259 32.600 -0.087 0.000 1.459 318 M HN 0.074 nan 8.290 nan 0.000 0.461 319 T N 1.762 116.129 114.554 -0.311 0.000 2.806 319 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 319 T C -0.640 173.985 174.700 -0.125 0.000 0.966 319 T CA -0.519 61.409 62.100 -0.287 0.000 1.060 319 T CB 0.124 68.676 68.868 -0.527 0.000 0.927 319 T HN 0.653 nan 8.240 nan 0.000 0.485 320 C N 3.820 123.102 119.300 -0.030 0.000 2.411 320 C HA 0.787 5.247 4.460 -0.000 0.000 0.330 320 C C -0.365 174.765 174.990 0.234 0.000 1.224 320 C CA -1.111 57.934 59.018 0.045 0.000 1.770 320 C CB -0.139 27.532 27.740 -0.114 0.000 2.297 320 C HN 0.917 nan 8.230 nan 0.000 0.507 321 F N 1.876 121.904 119.950 0.130 0.000 2.569 321 F HA 0.787 5.314 4.527 -0.000 0.000 0.312 321 F C -0.364 175.557 175.800 0.200 0.000 1.109 321 F CA -0.294 57.826 58.000 0.200 0.000 0.919 321 F CB 1.109 40.214 39.000 0.174 0.000 1.211 321 F HN 0.811 nan 8.300 nan 0.000 0.446 322 A N 5.145 127.599 122.820 -0.609 0.000 2.572 322 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 322 A C -2.023 175.206 177.584 -0.590 0.000 1.072 322 A CA -0.516 51.208 52.037 -0.522 0.000 0.691 322 A CB 1.256 20.176 19.000 -0.132 0.000 1.291 322 A HN 1.172 nan 8.150 nan 0.000 0.404 323 F N -0.773 118.913 119.950 -0.440 0.000 2.631 323 F HA 0.839 5.366 4.527 -0.000 0.000 0.308 323 F C -0.514 175.173 175.800 -0.189 0.000 1.097 323 F CA -0.835 56.995 58.000 -0.283 0.000 0.952 323 F CB 1.416 40.341 39.000 -0.126 0.000 1.307 323 F HN 0.330 nan 8.300 nan 0.000 0.450 324 S N 2.453 118.213 115.700 0.099 0.000 2.451 324 S HA 0.595 5.065 4.470 -0.000 0.000 0.301 324 S C -1.077 173.659 174.600 0.227 0.000 1.116 324 S CA -0.561 57.693 58.200 0.089 0.000 1.093 324 S CB 1.434 64.713 63.200 0.131 0.000 1.017 324 S HN 0.763 nan 8.310 nan 0.000 0.482 325 L N 5.099 126.445 121.223 0.205 0.000 2.281 325 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 325 L C -0.699 176.235 176.870 0.107 0.000 1.074 325 L CA -0.170 54.764 54.840 0.157 0.000 0.817 325 L CB 0.158 42.311 42.059 0.157 0.000 1.168 325 L HN 0.475 nan 8.230 nan 0.000 0.434 326 I N 5.635 126.248 120.570 0.072 0.000 2.406 326 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 326 I C 1.358 177.506 176.117 0.052 0.000 1.101 326 I CA 0.253 61.601 61.300 0.081 0.000 1.334 326 I CB 0.041 38.096 38.000 0.091 0.000 1.421 326 I HN 0.806 nan 8.210 nan 0.000 0.513 327 T N 2.062 116.646 114.554 0.050 0.000 3.040 327 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 327 T C 0.506 175.208 174.700 0.002 0.000 1.058 327 T CA -0.244 61.872 62.100 0.027 0.000 0.988 327 T CB 0.041 68.931 68.868 0.038 0.000 0.993 327 T HN 0.674 nan 8.240 nan 0.000 0.519 328 N N -0.013 118.685 118.700 -0.004 0.000 3.171 328 N HA 0.199 4.939 4.740 -0.000 0.000 0.239 328 N C -1.628 173.880 175.510 -0.003 0.000 1.275 328 N CA -0.765 52.276 53.050 -0.016 0.000 0.920 328 N CB 0.912 39.355 38.487 -0.074 0.000 1.554 328 N HN -0.106 nan 8.380 nan 0.000 0.504 329 M N 0.966 120.582 119.600 0.027 0.000 2.277 329 M HA 0.341 4.821 4.480 -0.000 0.000 0.350 329 M C 0.217 176.551 176.300 0.056 0.000 1.180 329 M CA -0.520 54.798 55.300 0.030 0.000 1.103 329 M CB 0.458 33.074 32.600 0.026 0.000 1.577 329 M HN 0.606 nan 8.290 nan 0.000 0.459 330 C N 2.065 121.374 119.300 0.016 0.000 2.676 330 C HA 0.199 4.659 4.460 -0.000 0.000 0.416 330 C C 0.972 175.992 174.990 0.051 0.000 1.299 330 C CA -0.346 58.692 59.018 0.034 0.000 2.048 330 C CB -0.156 27.572 27.740 -0.020 0.000 2.713 330 C HN 0.761 nan 8.230 nan 0.000 0.624 331 T N 5.091 119.692 114.554 0.079 0.000 2.769 331 T HA 0.089 4.439 4.350 -0.000 0.000 0.293 331 T C 1.036 175.690 174.700 -0.077 0.000 0.931 331 T CA 0.065 62.152 62.100 -0.021 0.000 1.139 331 T CB 0.329 69.169 68.868 -0.046 0.000 0.881 331 T HN 0.497 nan 8.240 nan 0.000 0.532 332 M N 1.775 121.317 119.600 -0.096 0.000 2.465 332 M HA 0.181 4.661 4.480 -0.000 0.000 0.249 332 M C 1.016 177.208 176.300 -0.180 0.000 1.130 332 M CA 0.154 55.385 55.300 -0.116 0.000 1.067 332 M CB -0.713 31.840 32.600 -0.079 0.000 1.394 332 M HN 0.662 nan 8.290 nan 0.000 0.483 333 S N -1.637 113.935 115.700 -0.212 0.000 2.607 333 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 333 S C 0.044 174.454 174.600 -0.317 0.000 1.148 333 S CA -0.702 57.340 58.200 -0.264 0.000 0.833 333 S CB 0.854 63.994 63.200 -0.099 0.000 1.130 333 S HN 0.139 nan 8.310 nan 0.000 0.470 334 Y N 0.762 121.058 120.300 -0.006 0.000 2.509 334 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 334 Y C 2.298 178.190 175.900 -0.012 0.000 1.133 334 Y CA 0.771 58.867 58.100 -0.008 0.000 1.283 334 Y CB -0.126 38.331 38.460 -0.005 0.000 1.001 334 Y HN 0.621 nan 8.280 nan 0.000 0.555 335 E N 0.588 120.838 120.200 0.084 0.000 2.170 335 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 335 E C 0.180 176.786 176.600 0.009 0.000 0.981 335 E CA 0.329 56.757 56.400 0.047 0.000 0.830 335 E CB -0.232 29.490 29.700 0.037 0.000 0.775 335 E HN 0.566 nan 8.360 nan 0.000 0.470 336 E N 2.663 122.851 120.200 -0.020 0.000 2.384 336 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 336 E C 0.473 177.046 176.600 -0.045 0.000 1.012 336 E CA -0.125 56.252 56.400 -0.038 0.000 0.901 336 E CB 0.452 30.117 29.700 -0.059 0.000 0.967 336 E HN 0.058 nan 8.360 nan 0.000 0.435 337 E N 4.243 124.415 120.200 -0.047 0.000 2.299 337 E HA -0.061 4.289 4.350 -0.000 0.000 0.272 337 E C -0.675 175.862 176.600 -0.105 0.000 1.043 337 E CA 0.079 56.444 56.400 -0.059 0.000 0.895 337 E CB 0.788 30.461 29.700 -0.044 0.000 1.011 337 E HN 0.551 nan 8.360 nan 0.000 0.432 338 E N 3.567 123.683 120.200 -0.141 0.000 2.156 338 E HA 0.152 4.502 4.350 -0.000 0.000 0.279 338 E C -0.849 175.590 176.600 -0.268 0.000 0.965 338 E CA -0.354 55.881 56.400 -0.274 0.000 0.789 338 E CB 0.837 30.338 29.700 -0.332 0.000 1.098 338 E HN 0.594 nan 8.360 nan 0.000 0.397 339 E N 4.391 124.404 120.200 -0.311 0.000 3.386 339 E HA 0.128 4.478 4.350 -0.000 0.000 0.236 339 E C -1.326 175.185 176.600 -0.148 0.000 1.227 339 E CA -0.340 55.954 56.400 -0.176 0.000 0.970 339 E CB 0.443 30.090 29.700 -0.089 0.000 1.343 339 E HN 0.628 nan 8.360 nan 0.000 0.397 340 H N 0.276 119.269 119.070 -0.129 0.000 2.620 340 H HA 0.281 4.837 4.556 -0.000 0.000 0.313 340 H C -0.393 174.876 175.328 -0.098 0.000 1.075 340 H CA -0.375 55.510 56.048 -0.271 0.000 1.397 340 H CB 1.155 30.541 29.762 -0.628 0.000 1.446 340 H HN 0.181 nan 8.280 nan 0.000 0.493 341 C N 4.716 124.056 119.300 0.066 0.000 2.607 341 C HA 0.090 4.550 4.460 -0.000 0.000 0.350 341 C C 1.452 176.543 174.990 0.169 0.000 1.101 341 C CA -0.555 58.544 59.018 0.135 0.000 1.282 341 C CB -0.353 27.433 27.740 0.076 0.000 1.825 341 C HN 1.101 nan 8.230 nan 0.000 0.460 342 H N 2.696 121.863 119.070 0.162 0.000 2.319 342 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 342 H C 1.455 176.847 175.328 0.107 0.000 1.097 342 H CA 2.907 59.050 56.048 0.159 0.000 1.285 342 H CB 0.324 30.175 29.762 0.147 0.000 1.368 342 H HN 0.815 nan 8.280 nan 0.000 0.495 343 D N -0.596 119.808 120.400 0.007 0.000 2.149 343 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 343 D C 2.302 178.566 176.300 -0.060 0.000 0.990 343 D CA 1.535 55.500 54.000 -0.059 0.000 0.839 343 D CB -0.294 40.519 40.800 0.022 0.000 0.948 343 D HN 0.392 nan 8.370 nan 0.000 0.460 344 S N 0.153 115.841 115.700 -0.019 0.000 2.387 344 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 344 S C 2.206 176.788 174.600 -0.029 0.000 1.026 344 S CA 0.268 58.458 58.200 -0.017 0.000 0.972 344 S CB 0.024 63.224 63.200 -0.001 0.000 0.814 344 S HN 0.261 nan 8.310 nan 0.000 0.477 345 I N 1.209 121.759 120.570 -0.035 0.000 2.179 345 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 345 I C 2.188 178.277 176.117 -0.046 0.000 1.088 345 I CA 0.977 62.264 61.300 -0.021 0.000 1.357 345 I CB -0.407 37.617 38.000 0.041 0.000 1.051 345 I HN 0.142 nan 8.210 nan 0.000 0.409 346 V N 0.950 120.780 119.914 -0.139 0.000 2.343 346 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 346 V C 2.605 178.665 176.094 -0.058 0.000 1.051 346 V CA 2.110 64.339 62.300 -0.118 0.000 1.036 346 V CB -1.483 30.218 31.823 -0.204 0.000 0.654 346 V HN 0.595 nan 8.190 nan 0.000 0.451 347 G N 0.071 108.838 108.800 -0.054 0.000 2.505 347 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 347 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 347 G C 1.657 176.548 174.900 -0.014 0.000 1.145 347 G CA 1.402 46.486 45.100 -0.027 0.000 0.761 347 G HN 0.406 nan 8.290 nan 0.000 0.571 348 V N 1.329 121.236 119.914 -0.011 0.000 2.332 348 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 348 V C 3.057 179.154 176.094 0.005 0.000 1.055 348 V CA 2.152 64.451 62.300 -0.002 0.000 1.038 348 V CB -0.996 30.829 31.823 0.004 0.000 0.651 348 V HN 0.464 nan 8.190 nan 0.000 0.450 349 G N -0.388 108.418 108.800 0.010 0.000 2.395 349 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.214 349 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.214 349 G C 1.543 176.453 174.900 0.017 0.000 1.177 349 G CA 0.880 45.995 45.100 0.024 0.000 0.794 349 G HN 0.450 nan 8.290 nan 0.000 0.532 350 K N 1.189 121.591 120.400 0.003 0.000 2.089 350 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 350 K C 1.970 178.572 176.600 0.004 0.000 1.048 350 K CA 1.595 57.883 56.287 0.001 0.000 0.926 350 K CB -0.306 32.190 32.500 -0.007 0.000 0.714 350 K HN 0.194 nan 8.250 nan 0.000 0.448 351 N N 0.262 118.962 118.700 0.001 0.000 2.550 351 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 351 N C 0.385 175.895 175.510 -0.000 0.000 1.110 351 N CA 0.653 53.703 53.050 -0.000 0.000 0.912 351 N CB 0.160 38.644 38.487 -0.004 0.000 0.968 351 N HN 0.227 nan 8.380 nan 0.000 0.448 352 R N 0.374 120.877 120.500 0.004 0.000 2.613 352 R HA 0.088 4.428 4.340 -0.000 0.000 0.361 352 R C 1.275 177.585 176.300 0.018 0.000 1.072 352 R CA -0.083 56.019 56.100 0.003 0.000 1.089 352 R CB 0.439 30.734 30.300 -0.007 0.000 1.343 352 R HN 0.393 nan 8.270 nan 0.000 0.571 353 E N 1.028 121.242 120.200 0.022 0.000 2.118 353 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 353 E C 1.594 178.218 176.600 0.039 0.000 0.992 353 E CA 1.277 57.697 56.400 0.034 0.000 0.804 353 E CB 0.048 29.764 29.700 0.026 0.000 0.741 353 E HN 0.077 nan 8.360 nan 0.000 0.458 354 K N 0.932 121.349 120.400 0.027 0.000 2.025 354 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 354 K C 2.179 178.801 176.600 0.037 0.000 1.049 354 K CA 2.126 58.430 56.287 0.028 0.000 0.933 354 K CB -0.361 32.150 32.500 0.017 0.000 0.714 354 K HN 0.093 nan 8.250 nan 0.000 0.438 355 T N 1.432 116.000 114.554 0.024 0.000 2.708 355 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 355 T C 1.728 176.463 174.700 0.060 0.000 1.037 355 T CA 1.573 63.684 62.100 0.019 0.000 1.146 355 T CB -0.233 68.617 68.868 -0.029 0.000 0.865 355 T HN 0.127 nan 8.240 nan 0.000 0.435 356 L N 0.643 121.906 121.223 0.067 0.000 2.012 356 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 356 L C 3.005 179.999 176.870 0.207 0.000 1.073 356 L CA 1.516 56.448 54.840 0.153 0.000 0.748 356 L CB -0.997 41.158 42.059 0.160 0.000 0.891 356 L HN 0.363 nan 8.230 nan 0.000 0.431 357 G N -0.688 108.194 108.800 0.136 0.000 2.421 357 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 357 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 357 G C 1.464 176.427 174.900 0.105 0.000 1.171 357 G CA 0.839 46.007 45.100 0.113 0.000 0.775 357 G HN 0.301 nan 8.290 nan 0.000 0.543 358 E N 0.074 120.333 120.200 0.098 0.000 2.051 358 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 358 E C 2.005 178.671 176.600 0.109 0.000 0.991 358 E CA 0.743 57.192 56.400 0.083 0.000 0.799 358 E CB -0.547 29.194 29.700 0.067 0.000 0.748 358 E HN 0.312 nan 8.360 nan 0.000 0.449 359 F N 0.119 120.057 119.950 -0.021 0.000 2.069 359 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 359 F C 2.092 177.894 175.800 0.002 0.000 1.113 359 F CA 1.594 59.565 58.000 -0.048 0.000 1.214 359 F CB -0.617 38.311 39.000 -0.120 0.000 0.978 359 F HN -0.049 nan 8.300 nan 0.000 0.474 360 V N -0.799 119.150 119.914 0.058 0.000 2.343 360 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 360 V C 2.644 178.722 176.094 -0.027 0.000 1.051 360 V CA 1.918 64.238 62.300 0.033 0.000 1.036 360 V CB -1.108 30.848 31.823 0.222 0.000 0.654 360 V HN 0.495 nan 8.190 nan 0.000 0.451 361 S N -0.357 115.349 115.700 0.010 0.000 2.374 361 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 361 S C 2.190 176.771 174.600 -0.033 0.000 1.037 361 S CA 1.976 60.178 58.200 0.002 0.000 1.024 361 S CB -0.227 62.988 63.200 0.025 0.000 0.861 361 S HN 0.585 nan 8.310 nan 0.000 0.456 362 R N 0.241 120.695 120.500 -0.076 0.000 2.090 362 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 362 R C 2.312 178.525 176.300 -0.146 0.000 1.110 362 R CA 1.388 57.427 56.100 -0.101 0.000 0.973 362 R CB -0.375 29.860 30.300 -0.109 0.000 0.869 362 R HN 0.407 nan 8.270 nan 0.000 0.440 363 I N 0.661 121.064 120.570 -0.278 0.000 2.151 363 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 363 I C 2.363 178.403 176.117 -0.128 0.000 1.080 363 I CA 1.559 62.670 61.300 -0.315 0.000 1.339 363 I CB -0.838 36.838 38.000 -0.541 0.000 1.039 363 I HN 0.006 nan 8.210 nan 0.000 0.409 364 V N 1.065 120.932 119.914 -0.078 0.000 2.295 364 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 364 V C 2.664 178.782 176.094 0.040 0.000 1.049 364 V CA 1.864 64.150 62.300 -0.023 0.000 1.024 364 V CB -0.754 31.064 31.823 -0.009 0.000 0.648 364 V HN 0.427 nan 8.190 nan 0.000 0.447 365 K N -0.591 119.849 120.400 0.067 0.000 2.044 365 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 365 K C 2.305 179.038 176.600 0.222 0.000 1.049 365 K CA 2.142 58.534 56.287 0.176 0.000 0.927 365 K CB -0.441 32.102 32.500 0.071 0.000 0.713 365 K HN 0.661 nan 8.250 nan 0.000 0.443 366 H N 0.601 119.673 119.070 0.002 0.000 2.293 366 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 366 H C 2.233 177.561 175.328 0.000 0.000 1.082 366 H CA 2.097 58.131 56.048 -0.023 0.000 1.308 366 H CB -0.133 29.561 29.762 -0.114 0.000 1.375 366 H HN 0.198 nan 8.280 nan 0.000 0.495 367 I N 0.193 120.704 120.570 -0.098 0.000 2.151 367 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 367 I C 2.719 178.734 176.117 -0.170 0.000 1.080 367 I CA 1.801 62.961 61.300 -0.233 0.000 1.339 367 I CB -0.510 37.287 38.000 -0.338 0.000 1.039 367 I HN 0.333 nan 8.210 nan 0.000 0.409 368 H N -0.008 118.988 119.070 -0.124 0.000 2.352 368 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 368 H C 1.991 177.238 175.328 -0.135 0.000 1.097 368 H CA 2.060 58.040 56.048 -0.113 0.000 1.311 368 H CB -0.217 29.502 29.762 -0.072 0.000 1.377 368 H HN 0.355 nan 8.280 nan 0.000 0.504 369 Y N 0.054 120.264 120.300 -0.150 0.000 2.395 369 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 369 Y C 2.441 178.209 175.900 -0.220 0.000 1.123 369 Y CA 0.689 58.680 58.100 -0.183 0.000 1.227 369 Y CB 0.316 38.725 38.460 -0.084 0.000 1.012 369 Y HN 0.251 nan 8.280 nan 0.000 0.552 370 E N 0.650 120.759 120.200 -0.151 0.000 2.106 370 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 370 E C 1.285 177.802 176.600 -0.138 0.000 0.984 370 E CA 0.649 56.939 56.400 -0.182 0.000 0.806 370 E CB -0.342 29.178 29.700 -0.300 0.000 0.750 370 E HN 0.333 nan 8.360 nan 0.000 0.458 371 A N 0.000 122.718 122.820 -0.169 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 371 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 371 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486