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 1yw8_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPP TQDGRTAAWR TTSEEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNcA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLcD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.546 176.600 -0.090 0.000 0.988 110 K CA 0.000 56.240 56.287 -0.077 0.000 0.838 110 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 111 V N 0.802 120.681 119.914 -0.058 0.000 2.735 111 V HA 0.653 4.841 4.120 0.114 0.000 0.310 111 V C -0.430 175.645 176.094 -0.031 0.000 1.061 111 V CA -0.906 61.364 62.300 -0.050 0.000 0.913 111 V CB 2.344 34.145 31.823 -0.037 0.000 1.005 111 V HN 0.092 nan 8.190 nan 0.000 0.428 112 Q N 3.038 122.824 119.800 -0.022 0.000 2.314 112 Q HA 0.508 4.916 4.340 0.114 0.000 0.258 112 Q C 0.284 176.277 176.000 -0.011 0.000 0.954 112 Q CA 0.361 56.158 55.803 -0.010 0.000 0.890 112 Q CB 1.149 29.890 28.738 0.006 0.000 1.210 112 Q HN 1.163 nan 8.270 nan 0.000 0.410 113 T N 1.105 115.648 114.554 -0.019 0.000 2.897 113 T HA 0.213 4.631 4.350 0.114 0.000 0.294 113 T C 0.279 174.967 174.700 -0.020 0.000 1.004 113 T CA -0.271 61.818 62.100 -0.019 0.000 1.106 113 T CB 0.820 69.673 68.868 -0.026 0.000 0.949 113 T HN 0.654 nan 8.240 nan 0.000 0.520 114 D N 2.681 123.082 120.400 0.002 0.000 2.633 114 D HA -0.124 4.585 4.640 0.114 0.000 0.206 114 D C -1.778 174.523 176.300 0.002 0.000 1.055 114 D CA 1.509 55.526 54.000 0.027 0.000 0.903 114 D CB -1.884 38.942 40.800 0.043 0.000 1.115 114 D HN 0.483 nan 8.370 nan 0.000 0.479 115 P HA 0.221 nan 4.420 nan 0.000 0.279 115 P C -2.510 174.638 177.300 -0.253 0.000 1.318 115 P CA -0.974 62.035 63.100 -0.152 0.000 0.819 115 P CB 1.147 32.811 31.700 -0.060 0.000 0.927 116 P HA -0.151 nan 4.420 nan 0.000 0.262 116 P C 0.513 177.703 177.300 -0.183 0.000 1.151 116 P CA 1.120 64.084 63.100 -0.227 0.000 0.757 116 P CB 0.244 31.793 31.700 -0.251 0.000 0.754 117 S N 0.156 115.800 115.700 -0.095 0.000 2.583 117 S HA 0.087 4.625 4.470 0.114 0.000 0.264 117 S C -0.020 174.560 174.600 -0.033 0.000 1.008 117 S CA -0.298 57.861 58.200 -0.067 0.000 1.435 117 S CB -0.140 63.023 63.200 -0.062 0.000 1.236 117 S HN 0.129 nan 8.310 nan 0.000 0.669 118 V N 4.116 124.018 119.914 -0.019 0.000 2.383 118 V HA 0.488 4.676 4.120 0.114 0.000 0.275 118 V C -2.527 173.583 176.094 0.027 0.000 1.036 118 V CA -1.935 60.367 62.300 0.003 0.000 0.889 118 V CB 0.759 32.584 31.823 0.005 0.000 0.985 118 V HN 0.157 nan 8.190 nan 0.000 0.459 119 P HA 0.016 nan 4.420 nan 0.000 0.266 119 P C 1.074 178.439 177.300 0.110 0.000 1.186 119 P CA 0.039 63.170 63.100 0.052 0.000 0.767 119 P CB 0.494 32.221 31.700 0.045 0.000 0.820 120 I N 0.908 121.557 120.570 0.133 0.000 2.454 120 I HA -0.214 4.024 4.170 0.114 0.000 0.254 120 I C 2.357 178.721 176.117 0.413 0.000 1.156 120 I CA 1.278 62.730 61.300 0.255 0.000 1.433 120 I CB -1.559 36.537 38.000 0.160 0.000 1.082 120 I HN 0.471 nan 8.210 nan 0.000 0.432 121 C N 1.532 121.011 119.300 0.299 0.000 2.429 121 C HA -0.183 4.345 4.460 0.114 0.000 0.277 121 C C 2.285 177.418 174.990 0.238 0.000 1.262 121 C CA 1.084 60.310 59.018 0.347 0.000 1.733 121 C CB -0.963 26.901 27.740 0.207 0.000 2.010 121 C HN 0.461 nan 8.230 nan 0.000 0.483 122 D N 0.286 120.778 120.400 0.154 0.000 2.348 122 D HA 0.015 4.723 4.640 0.114 0.000 0.216 122 D C 1.854 178.190 176.300 0.060 0.000 0.970 122 D CA 0.672 54.724 54.000 0.086 0.000 0.889 122 D CB -0.278 40.553 40.800 0.050 0.000 0.912 122 D HN 0.512 nan 8.370 nan 0.000 0.524 123 L N -0.920 120.367 121.223 0.106 0.000 2.446 123 L HA 0.025 4.433 4.340 0.114 0.000 0.219 123 L C -0.044 176.668 176.870 -0.263 0.000 1.116 123 L CA 0.454 55.263 54.840 -0.052 0.000 0.844 123 L CB 0.215 42.260 42.059 -0.024 0.000 0.970 123 L HN -0.027 nan 8.230 nan 0.000 0.457 124 Y N -0.182 120.111 120.300 -0.011 0.000 2.787 124 Y HA 0.260 4.878 4.550 0.114 0.000 0.352 124 Y C -1.514 174.301 175.900 -0.143 0.000 1.027 124 Y CA -2.276 55.752 58.100 -0.120 0.000 1.219 124 Y CB 0.405 38.691 38.460 -0.291 0.000 1.110 124 Y HN -0.091 nan 8.280 nan 0.000 0.614 125 P HA -0.197 nan 4.420 nan 0.000 0.221 125 P C 0.535 177.818 177.300 -0.028 0.000 1.145 125 P CA 1.603 64.696 63.100 -0.013 0.000 0.795 125 P CB 0.317 32.003 31.700 -0.023 0.000 0.775 126 N N -0.507 118.169 118.700 -0.041 0.000 2.396 126 N HA -0.015 4.794 4.740 0.114 0.000 0.180 126 N C 1.563 177.015 175.510 -0.097 0.000 1.028 126 N CA 1.505 54.523 53.050 -0.054 0.000 0.893 126 N CB -1.079 37.383 38.487 -0.042 0.000 0.967 126 N HN 0.207 nan 8.380 nan 0.000 0.440 127 G N -1.339 107.351 108.800 -0.184 0.000 2.217 127 G HA2 -0.259 3.770 3.960 0.114 0.000 0.246 127 G HA3 -0.259 3.770 3.960 0.114 0.000 0.246 127 G C -0.244 174.390 174.900 -0.443 0.000 0.990 127 G CA 0.313 45.267 45.100 -0.242 0.000 0.627 127 G HN 0.313 nan 8.290 nan 0.000 0.522 128 V N 1.789 121.446 119.914 -0.429 0.000 2.407 128 V HA 0.703 4.891 4.120 0.114 0.000 0.278 128 V C 0.154 175.881 176.094 -0.612 0.000 1.037 128 V CA -0.603 61.491 62.300 -0.344 0.000 0.900 128 V CB 0.982 32.730 31.823 -0.125 0.000 0.983 128 V HN 0.220 nan 8.190 nan 0.000 0.459 129 F N 5.518 125.378 119.950 -0.149 0.000 2.432 129 F HA 0.553 5.147 4.527 0.113 0.000 0.329 129 F C -1.746 173.924 175.800 -0.217 0.000 1.076 129 F CA -2.709 55.087 58.000 -0.341 0.000 1.018 129 F CB 0.881 39.704 39.000 -0.294 0.000 1.201 129 F HN 0.316 nan 8.300 nan 0.000 0.489 130 P HA 0.054 nan 4.420 nan 0.000 0.267 130 P C -0.871 176.434 177.300 0.008 0.000 1.205 130 P CA -0.134 62.955 63.100 -0.018 0.000 0.765 130 P CB 0.700 32.404 31.700 0.006 0.000 0.828 131 K N 1.509 121.908 120.400 -0.001 0.000 2.149 131 K HA 0.394 4.783 4.320 0.114 0.000 0.245 131 K C 1.279 177.848 176.600 -0.052 0.000 1.024 131 K CA -0.348 55.925 56.287 -0.024 0.000 0.899 131 K CB 0.261 32.734 32.500 -0.044 0.000 1.038 131 K HN 0.546 nan 8.250 nan 0.000 0.496 132 G N -0.093 108.652 108.800 -0.091 0.000 2.543 132 G HA2 0.046 4.074 3.960 0.114 0.000 0.267 132 G HA3 0.046 4.074 3.960 0.114 0.000 0.267 132 G C -0.945 173.869 174.900 -0.143 0.000 1.406 132 G CA -0.382 44.645 45.100 -0.122 0.000 1.048 132 G HN 0.580 nan 8.290 nan 0.000 0.548 133 Q N 0.122 119.816 119.800 -0.177 0.000 2.286 133 Q HA 0.127 4.535 4.340 0.114 0.000 0.267 133 Q C -0.634 175.247 176.000 -0.198 0.000 1.028 133 Q CA 0.294 55.992 55.803 -0.176 0.000 0.901 133 Q CB 0.282 28.902 28.738 -0.195 0.000 1.183 133 Q HN 0.419 nan 8.270 nan 0.000 0.392 134 E N 3.556 123.647 120.200 -0.181 0.000 2.081 134 E HA 0.229 4.647 4.350 0.114 0.000 0.281 134 E C -1.008 175.462 176.600 -0.218 0.000 0.986 134 E CA -0.507 55.765 56.400 -0.212 0.000 0.796 134 E CB 0.995 30.586 29.700 -0.181 0.000 1.085 134 E HN 0.606 nan 8.360 nan 0.000 0.398 135 C N 2.303 121.437 119.300 -0.276 0.000 2.407 135 C HA 0.333 4.861 4.460 0.114 0.000 0.366 135 C C 0.227 175.012 174.990 -0.342 0.000 1.213 135 C CA -0.599 58.259 59.018 -0.267 0.000 2.011 135 C CB 1.051 28.635 27.740 -0.259 0.000 2.306 135 C HN 0.745 nan 8.230 nan 0.000 0.527 136 E N 0.463 120.503 120.200 -0.267 0.000 2.134 136 E HA 0.290 4.708 4.350 0.114 0.000 0.278 136 E C -1.319 175.143 176.600 -0.230 0.000 0.959 136 E CA -0.324 55.926 56.400 -0.250 0.000 0.783 136 E CB 0.475 30.093 29.700 -0.137 0.000 1.095 136 E HN 0.579 nan 8.360 nan 0.000 0.399 137 Y N 5.229 125.441 120.300 -0.146 0.000 2.916 137 Y HA -0.080 4.535 4.550 0.107 0.000 0.344 137 Y C -1.571 174.277 175.900 -0.086 0.000 1.282 137 Y CA -0.812 57.213 58.100 -0.124 0.000 1.604 137 Y CB -0.264 38.108 38.460 -0.146 0.000 1.207 137 Y HN 0.417 nan 8.280 nan 0.000 0.561 138 P HA 0.003 nan 4.420 nan 0.000 0.268 138 P C -2.202 175.131 177.300 0.055 0.000 1.205 138 P CA -1.007 62.114 63.100 0.034 0.000 0.771 138 P CB 0.591 32.298 31.700 0.012 0.000 0.858 139 P HA 0.035 nan 4.420 nan 0.000 0.300 139 P C 0.235 177.561 177.300 0.043 0.000 1.294 139 P CA 0.328 63.461 63.100 0.054 0.000 0.757 139 P CB 0.176 31.903 31.700 0.045 0.000 1.377 140 T N -4.117 110.461 114.554 0.040 0.000 2.544 140 T HA 0.193 4.611 4.350 0.114 0.000 0.244 140 T C 1.285 175.998 174.700 0.022 0.000 0.829 140 T CA -0.238 61.879 62.100 0.028 0.000 1.210 140 T CB -0.186 68.700 68.868 0.031 0.000 1.487 140 T HN 0.298 nan 8.240 nan 0.000 0.488 141 Q N 1.683 121.493 119.800 0.017 0.000 2.050 141 Q HA -0.036 4.372 4.340 0.114 0.000 0.202 141 Q C 1.318 177.325 176.000 0.013 0.000 0.980 141 Q CA 2.021 57.832 55.803 0.012 0.000 0.840 141 Q CB -0.871 27.872 28.738 0.009 0.000 0.898 141 Q HN 0.825 nan 8.270 nan 0.000 0.424 142 D N -0.019 120.391 120.400 0.016 0.000 2.400 142 D HA 0.092 4.800 4.640 0.114 0.000 0.243 142 D C 0.765 177.078 176.300 0.022 0.000 1.184 142 D CA 0.475 54.483 54.000 0.015 0.000 0.853 142 D CB -0.376 40.431 40.800 0.011 0.000 0.944 142 D HN 0.489 nan 8.370 nan 0.000 0.501 143 G N 1.803 110.618 108.800 0.025 0.000 2.200 143 G HA2 -0.399 3.629 3.960 0.114 0.000 0.267 143 G HA3 -0.399 3.629 3.960 0.114 0.000 0.267 143 G C 0.632 175.561 174.900 0.049 0.000 0.993 143 G CA 0.010 45.128 45.100 0.031 0.000 0.701 143 G HN 0.463 nan 8.290 nan 0.000 0.524 144 R N 1.810 122.344 120.500 0.056 0.000 4.314 144 R HA 0.001 4.409 4.340 0.114 0.000 0.237 144 R C 1.373 177.756 176.300 0.137 0.000 0.670 144 R CA 1.282 57.436 56.100 0.090 0.000 0.943 144 R CB -1.482 28.869 30.300 0.086 0.000 0.942 144 R HN 0.713 nan 8.270 nan 0.000 0.334 145 T N -0.747 113.893 114.554 0.143 0.000 2.802 145 T HA 0.317 4.735 4.350 0.114 0.000 0.305 145 T C 0.890 175.739 174.700 0.248 0.000 1.053 145 T CA -0.064 62.125 62.100 0.149 0.000 1.058 145 T CB 1.432 70.369 68.868 0.116 0.000 0.988 145 T HN 0.402 nan 8.240 nan 0.000 0.539 146 A N 0.279 123.156 122.820 0.094 0.000 2.637 146 A HA 0.702 5.090 4.320 0.114 0.000 0.293 146 A C 1.883 179.324 177.584 -0.239 0.000 1.216 146 A CA 0.083 52.012 52.037 -0.180 0.000 0.956 146 A CB -0.656 18.241 19.000 -0.172 0.000 1.174 146 A HN 1.178 nan 8.150 nan 0.000 0.525 147 A N 0.124 122.948 122.820 0.007 0.000 2.216 147 A HA -0.013 4.375 4.320 0.114 0.000 0.214 147 A C 1.725 179.345 177.584 0.061 0.000 1.160 147 A CA 1.127 53.173 52.037 0.017 0.000 0.725 147 A CB -0.808 18.232 19.000 0.066 0.000 0.784 147 A HN 1.015 nan 8.150 nan 0.000 0.472 148 W N -0.269 121.043 121.300 0.020 0.000 2.630 148 W HA 0.052 4.716 4.660 0.007 0.000 0.271 148 W C 1.464 177.996 176.519 0.022 0.000 1.244 148 W CA 0.498 57.853 57.345 0.016 0.000 1.353 148 W CB -0.639 28.827 29.460 0.011 0.000 1.080 148 W HN 0.258 nan 8.180 nan 0.000 0.594 149 R N 0.822 120.814 120.500 -0.847 0.000 2.148 149 R HA -0.038 4.371 4.340 0.114 0.000 0.223 149 R C 2.235 178.369 176.300 -0.275 0.000 1.088 149 R CA 1.757 57.408 56.100 -0.748 0.000 0.985 149 R CB -0.905 28.800 30.300 -0.992 0.000 0.880 149 R HN 0.035 nan 8.270 nan 0.000 0.451 150 T N 0.657 115.087 114.554 -0.207 0.000 2.653 150 T HA -0.164 4.255 4.350 0.114 0.000 0.268 150 T C 1.737 176.406 174.700 -0.052 0.000 1.035 150 T CA 2.196 64.231 62.100 -0.108 0.000 1.154 150 T CB -0.181 68.640 68.868 -0.077 0.000 0.862 150 T HN 0.538 nan 8.240 nan 0.000 0.441 151 T N -1.573 112.975 114.554 -0.010 0.000 3.275 151 T HA 0.368 4.787 4.350 0.114 0.000 0.298 151 T C 0.452 175.189 174.700 0.061 0.000 0.988 151 T CA -0.134 61.979 62.100 0.022 0.000 0.936 151 T CB 0.086 68.969 68.868 0.026 0.000 1.159 151 T HN 0.190 nan 8.240 nan 0.000 0.519 152 S N 0.687 116.444 115.700 0.095 0.000 2.559 152 S HA 0.057 4.595 4.470 0.114 0.000 0.282 152 S C 1.402 176.066 174.600 0.107 0.000 1.336 152 S CA 0.095 58.392 58.200 0.163 0.000 1.037 152 S CB 0.950 64.323 63.200 0.288 0.000 0.853 152 S HN 0.481 nan 8.310 nan 0.000 0.523 153 E N 1.457 121.718 120.200 0.101 0.000 2.072 153 E HA -0.099 4.320 4.350 0.114 0.000 0.190 153 E C 2.117 178.762 176.600 0.076 0.000 0.982 153 E CA 1.875 58.319 56.400 0.074 0.000 0.803 153 E CB -0.136 29.601 29.700 0.061 0.000 0.755 153 E HN 0.859 nan 8.360 nan 0.000 0.453 154 E N -0.039 120.217 120.200 0.093 0.000 2.072 154 E HA -0.165 4.254 4.350 0.114 0.000 0.190 154 E C 1.594 178.250 176.600 0.093 0.000 0.982 154 E CA 0.757 57.211 56.400 0.090 0.000 0.803 154 E CB -0.154 29.604 29.700 0.097 0.000 0.755 154 E HN -0.048 nan 8.360 nan 0.000 0.453 155 K N 1.259 121.722 120.400 0.106 0.000 2.209 155 K HA -0.051 4.337 4.320 0.114 0.000 0.204 155 K C 1.927 178.562 176.600 0.059 0.000 1.048 155 K CA 1.026 57.357 56.287 0.073 0.000 0.940 155 K CB -0.113 32.401 32.500 0.024 0.000 0.729 155 K HN 0.220 nan 8.250 nan 0.000 0.451 156 K N 0.290 120.725 120.400 0.058 0.000 2.116 156 K HA 0.032 4.421 4.320 0.114 0.000 0.203 156 K C 2.140 178.781 176.600 0.069 0.000 1.052 156 K CA 0.924 57.243 56.287 0.053 0.000 0.952 156 K CB -0.021 32.506 32.500 0.045 0.000 0.729 156 K HN 0.066 nan 8.250 nan 0.000 0.446 157 A N 1.385 124.246 122.820 0.068 0.000 1.897 157 A HA -0.082 4.306 4.320 0.114 0.000 0.215 157 A C 2.079 179.712 177.584 0.082 0.000 1.181 157 A CA 0.994 53.071 52.037 0.067 0.000 0.620 157 A CB -0.552 18.483 19.000 0.058 0.000 0.821 157 A HN 0.120 nan 8.150 nan 0.000 0.443 158 L N -0.470 120.808 121.223 0.091 0.000 1.989 158 L HA -0.235 4.173 4.340 0.114 0.000 0.211 158 L C 2.513 179.481 176.870 0.164 0.000 1.071 158 L CA 1.903 56.810 54.840 0.111 0.000 0.749 158 L CB -0.617 41.509 42.059 0.111 0.000 0.890 158 L HN 0.395 nan 8.230 nan 0.000 0.431 159 D N -0.530 119.983 120.400 0.188 0.000 2.104 159 D HA -0.233 4.476 4.640 0.114 0.000 0.194 159 D C 2.210 178.686 176.300 0.294 0.000 0.994 159 D CA 1.225 55.408 54.000 0.304 0.000 0.830 159 D CB -0.009 40.894 40.800 0.172 0.000 0.959 159 D HN 0.131 nan 8.370 nan 0.000 0.452 160 Q N -0.217 119.684 119.800 0.170 0.000 2.226 160 Q HA -0.079 4.330 4.340 0.114 0.000 0.204 160 Q C 1.954 178.008 176.000 0.090 0.000 0.975 160 Q CA 1.149 57.028 55.803 0.127 0.000 0.866 160 Q CB -0.304 28.485 28.738 0.084 0.000 0.915 160 Q HN 0.367 nan 8.270 nan 0.000 0.440 161 A N -0.292 122.576 122.820 0.080 0.000 1.898 161 A HA -0.069 4.319 4.320 0.114 0.000 0.216 161 A C 2.061 179.626 177.584 -0.031 0.000 1.181 161 A CA 1.549 53.605 52.037 0.031 0.000 0.620 161 A CB -0.181 18.842 19.000 0.037 0.000 0.819 161 A HN 0.271 nan 8.150 nan 0.000 0.442 162 S N -0.345 115.318 115.700 -0.062 0.000 2.660 162 S HA 0.115 4.653 4.470 0.114 0.000 0.227 162 S C 1.308 175.569 174.600 -0.565 0.000 0.948 162 S CA 0.411 58.390 58.200 -0.368 0.000 0.948 162 S CB 0.173 63.042 63.200 -0.553 0.000 0.779 162 S HN 0.582 nan 8.310 nan 0.000 0.487 163 E N 2.792 122.914 120.200 -0.129 0.000 2.097 163 E HA -0.213 4.205 4.350 0.114 0.000 0.196 163 E C 1.585 178.184 176.600 -0.002 0.000 1.000 163 E CA 1.561 57.992 56.400 0.052 0.000 0.804 163 E CB -0.127 29.637 29.700 0.107 0.000 0.740 163 E HN 0.599 nan 8.360 nan 0.000 0.454 164 E N -0.658 119.500 120.200 -0.070 0.000 2.274 164 E HA -0.086 4.332 4.350 0.114 0.000 0.194 164 E C 2.044 178.599 176.600 -0.075 0.000 0.996 164 E CA 0.729 57.109 56.400 -0.034 0.000 0.840 164 E CB -0.039 29.639 29.700 -0.037 0.000 0.772 164 E HN 0.386 nan 8.360 nan 0.000 0.491 165 I N -0.345 120.082 120.570 -0.239 0.000 2.193 165 I HA -0.215 4.023 4.170 0.114 0.000 0.240 165 I C 1.893 178.070 176.117 0.100 0.000 1.084 165 I CA 1.078 62.234 61.300 -0.241 0.000 1.365 165 I CB -0.342 37.335 38.000 -0.539 0.000 1.064 165 I HN 0.252 nan 8.210 nan 0.000 0.410 166 W N 0.973 122.414 121.300 0.234 0.000 2.342 166 W HA -0.242 4.485 4.660 0.112 0.000 0.297 166 W C 2.401 179.035 176.519 0.193 0.000 1.213 166 W CA 0.613 58.103 57.345 0.241 0.000 1.251 166 W CB -0.686 28.838 29.460 0.106 0.000 1.136 166 W HN 0.200 nan 8.180 nan 0.000 0.526 167 N N 0.686 119.590 118.700 0.341 0.000 2.188 167 N HA -0.174 4.635 4.740 0.114 0.000 0.184 167 N C 1.168 176.773 175.510 0.159 0.000 1.018 167 N CA 1.914 55.125 53.050 0.268 0.000 0.858 167 N CB -0.367 38.265 38.487 0.241 0.000 0.989 167 N HN -0.083 nan 8.380 nan 0.000 0.426 168 D N -0.428 120.014 120.400 0.069 0.000 2.097 168 D HA -0.116 4.592 4.640 0.114 0.000 0.195 168 D C 1.611 177.849 176.300 -0.104 0.000 0.989 168 D CA 0.927 54.866 54.000 -0.101 0.000 0.827 168 D CB -0.518 40.166 40.800 -0.193 0.000 0.966 168 D HN 0.312 nan 8.370 nan 0.000 0.456 169 F N 1.051 121.009 119.950 0.013 0.000 2.161 169 F HA -0.141 4.455 4.527 0.115 0.000 0.300 169 F C 2.548 178.330 175.800 -0.030 0.000 1.089 169 F CA 1.112 59.125 58.000 0.022 0.000 1.282 169 F CB -0.014 39.056 39.000 0.117 0.000 1.010 169 F HN -0.135 nan 8.300 nan 0.000 0.485 170 R N -0.185 120.413 120.500 0.164 0.000 2.090 170 R HA -0.157 4.251 4.340 0.114 0.000 0.228 170 R C 2.146 178.356 176.300 -0.149 0.000 1.110 170 R CA 1.363 57.492 56.100 0.049 0.000 0.973 170 R CB -0.446 29.925 30.300 0.120 0.000 0.869 170 R HN 0.336 nan 8.270 nan 0.000 0.440 171 E N 0.657 120.580 120.200 -0.462 0.000 2.150 171 E HA -0.161 4.257 4.350 0.114 0.000 0.193 171 E C 1.708 178.068 176.600 -0.400 0.000 0.985 171 E CA 1.087 56.914 56.400 -0.955 0.000 0.814 171 E CB 0.053 28.845 29.700 -1.515 0.000 0.752 171 E HN 0.366 nan 8.360 nan 0.000 0.466 172 A N 0.746 123.434 122.820 -0.219 0.000 2.016 172 A HA 0.108 4.496 4.320 0.114 0.000 0.217 172 A C 2.244 179.839 177.584 0.017 0.000 1.162 172 A CA 1.180 53.168 52.037 -0.081 0.000 0.662 172 A CB -0.282 18.692 19.000 -0.042 0.000 0.812 172 A HN 0.361 nan 8.150 nan 0.000 0.450 173 A N -0.466 122.365 122.820 0.018 0.000 2.016 173 A HA 0.015 4.403 4.320 0.114 0.000 0.217 173 A C 1.886 179.516 177.584 0.077 0.000 1.162 173 A CA 1.730 53.799 52.037 0.053 0.000 0.662 173 A CB -0.256 18.758 19.000 0.024 0.000 0.812 173 A HN 0.445 nan 8.150 nan 0.000 0.450 174 E N 0.227 120.447 120.200 0.034 0.000 2.216 174 E HA 0.082 4.500 4.350 0.114 0.000 0.192 174 E C 1.927 178.593 176.600 0.110 0.000 0.988 174 E CA 1.110 57.553 56.400 0.071 0.000 0.834 174 E CB -0.315 29.420 29.700 0.058 0.000 0.772 174 E HN 0.462 nan 8.360 nan 0.000 0.479 175 A N 0.292 123.166 122.820 0.089 0.000 1.873 175 A HA -0.204 4.184 4.320 0.114 0.000 0.215 175 A C 2.240 179.945 177.584 0.202 0.000 1.186 175 A CA 1.647 53.754 52.037 0.116 0.000 0.616 175 A CB -0.950 18.093 19.000 0.072 0.000 0.823 175 A HN 0.447 nan 8.150 nan 0.000 0.442 176 H N 0.007 119.165 119.070 0.147 0.000 2.319 176 H HA -0.073 4.552 4.556 0.114 0.000 0.299 176 H C 2.312 177.783 175.328 0.239 0.000 1.092 176 H CA 1.971 58.151 56.048 0.220 0.000 1.302 176 H CB -0.088 29.689 29.762 0.025 0.000 1.373 176 H HN 0.435 nan 8.280 nan 0.000 0.497 177 R N 0.125 120.798 120.500 0.288 0.000 2.081 177 R HA -0.120 4.288 4.340 0.114 0.000 0.235 177 R C 2.577 178.970 176.300 0.156 0.000 1.131 177 R CA 1.533 57.746 56.100 0.189 0.000 0.960 177 R CB -0.073 30.291 30.300 0.106 0.000 0.856 177 R HN 0.501 nan 8.270 nan 0.000 0.436 178 Q N -0.351 119.542 119.800 0.154 0.000 2.311 178 Q HA -0.037 4.371 4.340 0.114 0.000 0.203 178 Q C 1.930 178.027 176.000 0.161 0.000 0.954 178 Q CA 0.687 56.571 55.803 0.136 0.000 0.885 178 Q CB 0.480 29.288 28.738 0.116 0.000 0.963 178 Q HN 0.164 nan 8.270 nan 0.000 0.471 179 V N 1.268 121.292 119.914 0.183 0.000 2.446 179 V HA -0.197 3.992 4.120 0.114 0.000 0.244 179 V C 2.294 178.498 176.094 0.183 0.000 1.039 179 V CA 1.758 64.171 62.300 0.188 0.000 1.045 179 V CB -0.446 31.450 31.823 0.121 0.000 0.681 179 V HN 0.403 nan 8.190 nan 0.000 0.459 180 R N 0.235 120.867 120.500 0.220 0.000 2.148 180 R HA -0.108 4.300 4.340 0.114 0.000 0.227 180 R C 2.158 178.489 176.300 0.051 0.000 1.103 180 R CA 1.142 57.372 56.100 0.217 0.000 0.983 180 R CB -0.413 30.112 30.300 0.375 0.000 0.874 180 R HN 0.235 nan 8.270 nan 0.000 0.451 181 K N 0.737 121.188 120.400 0.084 0.000 2.057 181 K HA -0.178 4.210 4.320 0.114 0.000 0.206 181 K C 1.848 178.501 176.600 0.088 0.000 1.050 181 K CA 1.313 57.632 56.287 0.053 0.000 0.935 181 K CB -0.415 32.135 32.500 0.084 0.000 0.715 181 K HN 0.298 nan 8.250 nan 0.000 0.439 182 Y N 1.089 121.405 120.300 0.026 0.000 2.263 182 Y HA -0.133 4.485 4.550 0.113 0.000 0.292 182 Y C 1.925 177.764 175.900 -0.102 0.000 1.130 182 Y CA 0.909 59.061 58.100 0.086 0.000 1.179 182 Y CB -0.306 38.269 38.460 0.192 0.000 0.998 182 Y HN -0.225 nan 8.280 nan 0.000 0.532 183 V N 0.778 120.481 119.914 -0.352 0.000 2.427 183 V HA -0.336 3.852 4.120 0.114 0.000 0.248 183 V C 2.271 177.809 176.094 -0.926 0.000 1.051 183 V CA 2.231 63.927 62.300 -1.007 0.000 1.048 183 V CB -0.658 30.892 31.823 -0.456 0.000 0.666 183 V HN 0.454 nan 8.190 nan 0.000 0.456 184 M N 0.509 119.868 119.600 -0.400 0.000 2.630 184 M HA -0.075 4.474 4.480 0.114 0.000 0.254 184 M C 2.046 178.223 176.300 -0.205 0.000 1.092 184 M CA 1.469 56.621 55.300 -0.246 0.000 1.087 184 M CB -0.329 32.172 32.600 -0.165 0.000 1.453 184 M HN 0.560 nan 8.290 nan 0.000 0.509 185 S N -0.320 115.223 115.700 -0.261 0.000 2.492 185 S HA -0.005 4.533 4.470 0.114 0.000 0.218 185 S C 1.413 176.019 174.600 0.009 0.000 1.016 185 S CA -0.365 57.796 58.200 -0.065 0.000 0.916 185 S CB -0.299 62.933 63.200 0.054 0.000 0.791 185 S HN 0.804 nan 8.310 nan 0.000 0.513 186 W N 0.363 121.624 121.300 -0.066 0.000 2.741 186 W HA 0.511 5.239 4.660 0.114 0.000 0.317 186 W C 0.200 176.720 176.519 0.001 0.000 1.029 186 W CA -0.802 56.509 57.345 -0.057 0.000 1.511 186 W CB -0.200 29.168 29.460 -0.153 0.000 1.025 186 W HN 0.090 nan 8.180 nan 0.000 0.554 187 I N 4.455 124.885 120.570 -0.232 0.000 2.664 187 I HA 0.040 4.278 4.170 0.114 0.000 0.284 187 I C -0.382 175.896 176.117 0.269 0.000 1.154 187 I CA 1.026 62.330 61.300 0.008 0.000 1.402 187 I CB 0.320 38.194 38.000 -0.210 0.000 1.395 187 I HN -0.200 nan 8.210 nan 0.000 0.545 188 K N 8.697 129.224 120.400 0.211 0.000 2.502 188 K HA 0.502 4.890 4.320 0.114 0.000 0.257 188 K C -2.646 173.835 176.600 -0.199 0.000 0.938 188 K CA -1.698 54.535 56.287 -0.090 0.000 0.819 188 K CB 1.959 34.439 32.500 -0.032 0.000 1.333 188 K HN 0.301 nan 8.250 nan 0.000 0.434 189 P HA 0.030 nan 4.420 nan 0.000 0.268 189 P C 0.525 177.767 177.300 -0.097 0.000 1.204 189 P CA 0.729 63.679 63.100 -0.250 0.000 0.768 189 P CB 0.673 32.192 31.700 -0.302 0.000 0.842 190 G N 1.995 110.787 108.800 -0.013 0.000 2.481 190 G HA2 -0.165 3.863 3.960 0.114 0.000 0.200 190 G HA3 -0.165 3.863 3.960 0.114 0.000 0.200 190 G C 0.122 175.042 174.900 0.033 0.000 1.012 190 G CA -0.339 44.765 45.100 0.007 0.000 0.676 190 G HN 0.456 nan 8.290 nan 0.000 0.488 191 M N 2.731 122.365 119.600 0.055 0.000 2.242 191 M HA 0.463 5.011 4.480 0.114 0.000 0.344 191 M C 1.273 177.627 176.300 0.090 0.000 1.140 191 M CA 0.342 55.690 55.300 0.081 0.000 1.160 191 M CB 0.945 33.626 32.600 0.135 0.000 1.491 191 M HN 0.428 nan 8.290 nan 0.000 0.459 192 T N -0.740 113.864 114.554 0.083 0.000 2.868 192 T HA 0.213 4.631 4.350 0.114 0.000 0.292 192 T C 1.143 175.914 174.700 0.118 0.000 1.028 192 T CA -0.902 61.252 62.100 0.091 0.000 1.059 192 T CB 0.787 69.701 68.868 0.076 0.000 0.991 192 T HN 0.578 nan 8.240 nan 0.000 0.531 193 M N 0.927 120.607 119.600 0.133 0.000 2.279 193 M HA 0.077 4.625 4.480 0.114 0.000 0.264 193 M C 2.014 178.393 176.300 0.131 0.000 1.062 193 M CA 1.073 56.470 55.300 0.161 0.000 1.099 193 M CB -1.423 31.318 32.600 0.234 0.000 1.394 193 M HN 0.685 nan 8.290 nan 0.000 0.426 194 I N -0.414 120.222 120.570 0.109 0.000 2.333 194 I HA -0.231 4.008 4.170 0.114 0.000 0.246 194 I C 2.111 178.280 176.117 0.086 0.000 1.106 194 I CA 0.918 62.271 61.300 0.089 0.000 1.411 194 I CB -0.291 37.756 38.000 0.079 0.000 1.082 194 I HN 0.314 nan 8.210 nan 0.000 0.420 195 E N 1.121 121.367 120.200 0.076 0.000 2.077 195 E HA -0.205 4.213 4.350 0.114 0.000 0.193 195 E C 2.252 178.889 176.600 0.063 0.000 0.989 195 E CA 1.304 57.731 56.400 0.045 0.000 0.800 195 E CB -0.072 29.645 29.700 0.027 0.000 0.746 195 E HN 0.472 nan 8.360 nan 0.000 0.452 196 I N 0.727 121.388 120.570 0.151 0.000 2.142 196 I HA -0.337 3.901 4.170 0.114 0.000 0.240 196 I C 2.454 178.731 176.117 0.266 0.000 1.078 196 I CA 0.900 62.380 61.300 0.301 0.000 1.343 196 I CB -0.424 37.751 38.000 0.291 0.000 1.046 196 I HN 0.257 nan 8.210 nan 0.000 0.405 197 C N 0.662 120.062 119.300 0.167 0.000 2.425 197 C HA -0.122 4.406 4.460 0.114 0.000 0.277 197 C C 2.637 177.710 174.990 0.139 0.000 1.280 197 C CA 0.699 59.798 59.018 0.135 0.000 1.744 197 C CB -1.161 26.635 27.740 0.093 0.000 1.989 197 C HN 0.497 nan 8.230 nan 0.000 0.491 198 E N 0.607 120.876 120.200 0.115 0.000 2.152 198 E HA -0.188 4.230 4.350 0.114 0.000 0.192 198 E C 2.172 178.809 176.600 0.062 0.000 0.983 198 E CA 0.732 57.189 56.400 0.095 0.000 0.818 198 E CB -0.177 29.564 29.700 0.069 0.000 0.758 198 E HN 0.601 nan 8.360 nan 0.000 0.467 199 K N 1.024 121.439 120.400 0.025 0.000 2.103 199 K HA -0.070 4.318 4.320 0.114 0.000 0.204 199 K C 2.225 178.922 176.600 0.161 0.000 1.052 199 K CA 0.382 56.637 56.287 -0.052 0.000 0.945 199 K CB 0.060 32.272 32.500 -0.481 0.000 0.722 199 K HN 0.084 nan 8.250 nan 0.000 0.443 200 L N 1.116 122.492 121.223 0.255 0.000 2.027 200 L HA -0.153 4.256 4.340 0.114 0.000 0.206 200 L C 1.815 178.724 176.870 0.066 0.000 1.074 200 L CA 1.561 56.523 54.840 0.203 0.000 0.745 200 L CB -0.059 42.037 42.059 0.061 0.000 0.898 200 L HN 0.194 nan 8.230 nan 0.000 0.433 201 E N -0.351 119.898 120.200 0.081 0.000 2.152 201 E HA -0.204 4.215 4.350 0.114 0.000 0.192 201 E C 1.680 178.307 176.600 0.045 0.000 0.983 201 E CA 1.118 57.565 56.400 0.078 0.000 0.818 201 E CB -0.023 29.777 29.700 0.167 0.000 0.758 201 E HN 0.522 nan 8.360 nan 0.000 0.467 202 D N 0.373 120.805 120.400 0.053 0.000 2.097 202 D HA -0.168 4.540 4.640 0.114 0.000 0.195 202 D C 1.992 178.304 176.300 0.020 0.000 0.989 202 D CA 0.800 54.814 54.000 0.024 0.000 0.827 202 D CB -0.582 40.231 40.800 0.022 0.000 0.966 202 D HN 0.189 nan 8.370 nan 0.000 0.456 203 C N 0.071 119.406 119.300 0.059 0.000 2.453 203 C HA -0.072 4.456 4.460 0.114 0.000 0.277 203 C C 2.991 177.995 174.990 0.023 0.000 1.262 203 C CA 1.411 60.450 59.018 0.036 0.000 1.718 203 C CB -0.980 26.837 27.740 0.129 0.000 2.031 203 C HN 0.238 nan 8.230 nan 0.000 0.480 204 S N -0.316 115.404 115.700 0.033 0.000 2.399 204 S HA -0.110 4.428 4.470 0.114 0.000 0.231 204 S C 2.108 176.714 174.600 0.011 0.000 1.022 204 S CA 1.152 59.374 58.200 0.037 0.000 0.983 204 S CB -0.412 62.813 63.200 0.040 0.000 0.803 204 S HN 0.695 nan 8.310 nan 0.000 0.480 205 R N 0.496 120.987 120.500 -0.015 0.000 2.115 205 R HA 0.023 4.431 4.340 0.114 0.000 0.230 205 R C 2.324 178.600 176.300 -0.040 0.000 1.111 205 R CA 1.113 57.185 56.100 -0.048 0.000 0.976 205 R CB -0.166 30.093 30.300 -0.068 0.000 0.870 205 R HN 0.422 nan 8.270 nan 0.000 0.445 206 K N 0.499 120.883 120.400 -0.027 0.000 2.044 206 K HA 0.033 4.421 4.320 0.114 0.000 0.204 206 K C 2.170 178.762 176.600 -0.013 0.000 1.049 206 K CA 0.806 57.078 56.287 -0.025 0.000 0.945 206 K CB -0.000 32.482 32.500 -0.030 0.000 0.724 206 K HN 0.090 nan 8.250 nan 0.000 0.440 207 L N 0.562 121.783 121.223 -0.002 0.000 2.093 207 L HA -0.130 4.278 4.340 0.114 0.000 0.208 207 L C 2.313 179.189 176.870 0.009 0.000 1.085 207 L CA 0.759 55.610 54.840 0.017 0.000 0.755 207 L CB -0.367 41.715 42.059 0.038 0.000 0.904 207 L HN 0.150 nan 8.230 nan 0.000 0.435 208 I N 0.444 121.006 120.570 -0.012 0.000 3.291 208 I HA -0.115 4.123 4.170 0.114 0.000 0.279 208 I C 1.216 177.293 176.117 -0.066 0.000 1.294 208 I CA 0.420 61.688 61.300 -0.052 0.000 1.428 208 I CB -0.543 37.413 38.000 -0.073 0.000 1.070 208 I HN 0.176 nan 8.210 nan 0.000 0.478 209 K N 2.142 122.518 120.400 -0.041 0.000 3.419 209 K HA -0.261 4.127 4.320 0.114 0.000 0.272 209 K C 0.200 176.763 176.600 -0.062 0.000 0.973 209 K CA 0.528 56.792 56.287 -0.037 0.000 0.749 209 K CB -1.255 31.235 32.500 -0.016 0.000 1.403 209 K HN 0.569 nan 8.250 nan 0.000 0.456 210 E N 0.993 121.148 120.200 -0.076 0.000 2.653 210 E HA -0.157 4.261 4.350 0.114 0.000 0.264 210 E C -0.328 176.227 176.600 -0.075 0.000 0.949 210 E CA 0.761 57.104 56.400 -0.094 0.000 0.953 210 E CB 0.282 29.923 29.700 -0.097 0.000 0.925 210 E HN 0.424 nan 8.360 nan 0.000 0.475 211 N N 3.370 122.025 118.700 -0.074 0.000 2.839 211 N HA 0.187 4.995 4.740 0.114 0.000 0.230 211 N C -0.177 175.314 175.510 -0.032 0.000 1.388 211 N CA 0.629 53.650 53.050 -0.049 0.000 0.747 211 N CB 0.596 39.061 38.487 -0.037 0.000 1.411 211 N HN 0.718 nan 8.380 nan 0.000 0.556 212 G N 1.714 110.490 108.800 -0.040 0.000 2.652 212 G HA2 -0.336 3.692 3.960 0.114 0.000 0.318 212 G HA3 -0.336 3.692 3.960 0.114 0.000 0.318 212 G C 0.736 175.661 174.900 0.042 0.000 1.295 212 G CA 0.597 45.680 45.100 -0.029 0.000 0.999 212 G HN 0.507 nan 8.290 nan 0.000 0.548 213 L N 0.994 122.260 121.223 0.071 0.000 2.554 213 L HA 0.145 4.553 4.340 0.114 0.000 0.226 213 L C 2.418 179.488 176.870 0.333 0.000 1.137 213 L CA 0.952 55.912 54.840 0.200 0.000 0.863 213 L CB -0.392 41.698 42.059 0.051 0.000 0.985 213 L HN 0.527 nan 8.230 nan 0.000 0.451 214 N N 0.226 119.027 118.700 0.168 0.000 2.354 214 N HA 0.125 4.933 4.740 0.114 0.000 0.179 214 N C 0.375 175.909 175.510 0.039 0.000 1.021 214 N CA 0.532 53.660 53.050 0.130 0.000 0.887 214 N CB 0.268 38.785 38.487 0.050 0.000 0.974 214 N HN 0.259 nan 8.380 nan 0.000 0.437 215 A N -0.302 122.468 122.820 -0.083 0.000 2.547 215 A HA 0.682 5.071 4.320 0.114 0.000 0.298 215 A C -0.442 176.904 177.584 -0.398 0.000 1.062 215 A CA -0.252 51.569 52.037 -0.361 0.000 0.748 215 A CB 0.810 19.689 19.000 -0.201 0.000 1.288 215 A HN 0.203 nan 8.150 nan 0.000 0.396 216 G N 0.092 108.482 108.800 -0.684 0.000 2.435 216 G HA2 0.527 4.555 3.960 0.114 0.000 0.296 216 G HA3 0.527 4.555 3.960 0.114 0.000 0.296 216 G C -1.518 173.293 174.900 -0.148 0.000 1.240 216 G CA -0.670 44.258 45.100 -0.285 0.000 0.872 216 G HN 1.032 nan 8.290 nan 0.000 0.480 217 L N 1.561 122.784 121.223 0.000 0.000 2.265 217 L HA 0.499 4.907 4.340 0.114 0.000 0.288 217 L C 1.746 178.798 176.870 0.303 0.000 1.058 217 L CA -0.229 54.670 54.840 0.099 0.000 0.809 217 L CB 1.333 43.388 42.059 -0.006 0.000 1.179 217 L HN 0.777 nan 8.230 nan 0.000 0.429 218 A N 4.972 127.947 122.820 0.259 0.000 1.902 218 A HA -0.011 4.377 4.320 0.114 0.000 0.217 218 A C 0.587 178.388 177.584 0.360 0.000 1.181 218 A CA 1.407 53.614 52.037 0.284 0.000 0.623 218 A CB -0.186 18.929 19.000 0.192 0.000 0.818 218 A HN 0.711 nan 8.150 nan 0.000 0.443 219 F N -5.060 115.077 119.950 0.312 0.000 2.711 219 F HA 0.716 5.311 4.527 0.113 0.000 0.313 219 F C -3.375 172.497 175.800 0.121 0.000 1.141 219 F CA -3.345 54.740 58.000 0.141 0.000 0.941 219 F CB 0.200 39.182 39.000 -0.030 0.000 1.349 219 F HN -0.297 nan 8.300 nan 0.000 0.464 220 P HA 0.140 nan 4.420 nan 0.000 0.270 220 P C -0.621 176.645 177.300 -0.057 0.000 1.227 220 P CA -0.115 62.601 63.100 -0.640 0.000 0.788 220 P CB 0.435 31.422 31.700 -1.187 0.000 0.926 221 T N 1.294 115.846 114.554 -0.002 0.000 2.738 221 T HA 0.363 4.782 4.350 0.114 0.000 0.294 221 T C 0.736 175.508 174.700 0.121 0.000 0.914 221 T CA -0.277 61.908 62.100 0.142 0.000 1.052 221 T CB -0.230 68.704 68.868 0.110 0.000 0.897 221 T HN 0.474 nan 8.240 nan 0.000 0.522 222 G N 1.196 110.137 108.800 0.236 0.000 2.355 222 G HA2 0.407 4.435 3.960 0.114 0.000 0.276 222 G HA3 0.407 4.435 3.960 0.114 0.000 0.276 222 G C 0.605 175.583 174.900 0.130 0.000 1.198 222 G CA -0.800 44.428 45.100 0.213 0.000 0.876 222 G HN 0.987 nan 8.290 nan 0.000 0.478 223 C N 0.754 120.137 119.300 0.138 0.000 3.025 223 C HA 0.511 5.039 4.460 0.114 0.000 0.240 223 C C 0.651 175.782 174.990 0.234 0.000 2.061 223 C CA -1.261 57.837 59.018 0.132 0.000 1.571 223 C CB -1.283 26.538 27.740 0.134 0.000 3.075 223 C HN 0.524 nan 8.230 nan 0.000 0.479 224 S N 1.934 117.755 115.700 0.201 0.000 2.626 224 S HA 0.259 4.797 4.470 0.114 0.000 0.303 224 S C 0.070 174.650 174.600 -0.033 0.000 1.256 224 S CA 0.446 58.717 58.200 0.118 0.000 1.069 224 S CB 0.200 63.420 63.200 0.033 0.000 0.807 224 S HN 0.645 nan 8.310 nan 0.000 0.500 225 L N 4.035 125.177 121.223 -0.135 0.000 2.325 225 L HA 0.357 4.765 4.340 0.114 0.000 0.279 225 L C 1.163 177.936 176.870 -0.161 0.000 1.054 225 L CA -0.857 53.895 54.840 -0.146 0.000 0.804 225 L CB 0.554 42.511 42.059 -0.168 0.000 1.200 225 L HN 0.670 nan 8.230 nan 0.000 0.436 226 N N 2.416 121.032 118.700 -0.140 0.000 1.691 226 N HA -0.369 4.439 4.740 0.114 0.000 0.146 226 N C 1.008 176.412 175.510 -0.177 0.000 0.436 226 N CA 2.348 55.313 53.050 -0.141 0.000 1.237 226 N CB -0.981 37.429 38.487 -0.129 0.000 1.356 226 N HN 0.934 nan 8.380 nan 0.000 0.422 227 N N 1.719 120.291 118.700 -0.213 0.000 2.459 227 N HA -0.035 4.773 4.740 0.114 0.000 0.181 227 N C 0.102 175.487 175.510 -0.209 0.000 1.046 227 N CA 0.654 53.575 53.050 -0.215 0.000 0.904 227 N CB -0.482 37.873 38.487 -0.219 0.000 0.964 227 N HN 0.416 nan 8.380 nan 0.000 0.444 228 c N 1.176 119.653 118.600 -0.205 0.000 2.394 228 c HA 0.615 5.253 4.570 0.114 0.000 0.362 228 c C 1.624 175.612 174.090 -0.169 0.000 1.268 228 c CA -0.576 55.628 56.329 -0.209 0.000 1.828 228 c CB 0.115 42.501 42.510 -0.206 0.000 2.442 228 c HN 0.519 nan 8.230 nan 0.000 0.549 229 A N 2.568 125.271 122.820 -0.196 0.000 2.169 229 A HA 0.672 5.060 4.320 0.114 0.000 0.210 229 A C 0.833 178.355 177.584 -0.104 0.000 1.168 229 A CA 0.821 52.778 52.037 -0.133 0.000 0.813 229 A CB 0.114 18.995 19.000 -0.198 0.000 0.861 229 A HN 1.142 nan 8.150 nan 0.000 0.481 230 A N -2.435 120.250 122.820 -0.225 0.000 2.612 230 A HA 0.590 4.978 4.320 0.114 0.000 0.293 230 A C 0.017 177.476 177.584 -0.208 0.000 1.075 230 A CA 0.018 51.912 52.037 -0.239 0.000 0.680 230 A CB -0.080 18.593 19.000 -0.546 0.000 1.279 230 A HN 0.697 nan 8.150 nan 0.000 0.411 231 H N -1.936 117.022 119.070 -0.187 0.000 2.899 231 H HA -0.230 4.394 4.556 0.113 0.000 0.282 231 H C -0.673 174.265 175.328 -0.650 0.000 1.198 231 H CA 1.362 57.101 56.048 -0.515 0.000 1.140 231 H CB -1.498 27.966 29.762 -0.496 0.000 1.317 231 H HN 0.797 nan 8.280 nan 0.000 0.375 232 Y N 0.806 120.981 120.300 -0.207 0.000 2.335 232 Y HA 0.532 5.150 4.550 0.114 0.000 0.338 232 Y C -0.393 175.536 175.900 0.050 0.000 0.977 232 Y CA -0.344 57.681 58.100 -0.126 0.000 1.114 232 Y CB 2.085 40.492 38.460 -0.088 0.000 1.182 232 Y HN 0.130 nan 8.280 nan 0.000 0.463 233 T N 8.706 122.703 114.554 -0.929 0.000 2.952 233 T HA 0.424 4.842 4.350 0.114 0.000 0.305 233 T C -3.081 171.114 174.700 -0.842 0.000 1.064 233 T CA -1.936 59.745 62.100 -0.699 0.000 1.008 233 T CB 1.471 70.232 68.868 -0.179 0.000 1.078 233 T HN 0.536 nan 8.240 nan 0.000 0.459 234 P HA 0.205 nan 4.420 nan 0.000 0.269 234 P C -0.727 176.526 177.300 -0.078 0.000 1.209 234 P CA -0.309 62.676 63.100 -0.190 0.000 0.776 234 P CB 0.630 32.335 31.700 0.009 0.000 0.876 235 N N 0.099 118.807 118.700 0.012 0.000 2.459 235 N HA 0.365 5.173 4.740 0.114 0.000 0.288 235 N C -0.252 175.304 175.510 0.078 0.000 1.186 235 N CA -0.546 52.538 53.050 0.057 0.000 0.917 235 N CB 1.508 40.046 38.487 0.085 0.000 1.219 235 N HN 0.414 nan 8.380 nan 0.000 0.525 236 A N -0.151 122.726 122.820 0.095 0.000 2.567 236 A HA 0.387 4.775 4.320 0.114 0.000 0.240 236 A C 1.296 178.924 177.584 0.074 0.000 1.053 236 A CA 1.068 53.158 52.037 0.089 0.000 0.755 236 A CB -0.799 18.261 19.000 0.100 0.000 0.978 236 A HN 0.946 nan 8.150 nan 0.000 0.507 237 G N 1.503 110.344 108.800 0.067 0.000 2.213 237 G HA2 -0.204 3.824 3.960 0.114 0.000 0.226 237 G HA3 -0.204 3.824 3.960 0.114 0.000 0.226 237 G C 0.156 175.095 174.900 0.065 0.000 0.992 237 G CA 0.290 45.425 45.100 0.059 0.000 0.632 237 G HN 0.999 nan 8.290 nan 0.000 0.511 238 D N 1.744 122.192 120.400 0.080 0.000 2.401 238 D HA 0.370 5.078 4.640 0.114 0.000 0.254 238 D C 1.797 178.150 176.300 0.088 0.000 1.192 238 D CA 0.967 55.025 54.000 0.098 0.000 0.885 238 D CB 0.995 41.879 40.800 0.140 0.000 1.147 238 D HN 0.380 nan 8.370 nan 0.000 0.478 239 T N -0.048 114.550 114.554 0.073 0.000 3.086 239 T HA 0.046 4.464 4.350 0.114 0.000 0.250 239 T C 0.714 175.453 174.700 0.064 0.000 1.074 239 T CA -0.361 61.776 62.100 0.062 0.000 0.988 239 T CB -0.204 68.692 68.868 0.047 0.000 0.988 239 T HN 0.225 nan 8.240 nan 0.000 0.530 240 T N 2.928 117.529 114.554 0.078 0.000 2.866 240 T HA 0.284 4.703 4.350 0.114 0.000 0.293 240 T C -0.070 174.676 174.700 0.077 0.000 1.005 240 T CA -0.017 62.124 62.100 0.069 0.000 1.162 240 T CB 0.463 69.378 68.868 0.079 0.000 0.968 240 T HN 0.199 nan 8.240 nan 0.000 0.530 241 V N 4.837 124.788 119.914 0.061 0.000 2.513 241 V HA 0.349 4.537 4.120 0.114 0.000 0.299 241 V C 0.144 176.280 176.094 0.071 0.000 1.035 241 V CA -1.095 61.245 62.300 0.066 0.000 0.889 241 V CB 1.795 33.649 31.823 0.051 0.000 0.988 241 V HN 0.689 nan 8.190 nan 0.000 0.440 242 L N 4.939 126.214 121.223 0.087 0.000 2.455 242 L HA 0.268 4.676 4.340 0.114 0.000 0.272 242 L C 0.178 177.101 176.870 0.088 0.000 1.174 242 L CA 0.871 55.775 54.840 0.106 0.000 0.869 242 L CB 0.391 42.538 42.059 0.147 0.000 1.130 242 L HN 0.633 nan 8.230 nan 0.000 0.474 243 Q N 3.066 122.934 119.800 0.113 0.000 2.248 243 Q HA 0.069 4.478 4.340 0.114 0.000 0.263 243 Q C 0.218 176.326 176.000 0.179 0.000 1.007 243 Q CA -0.444 55.433 55.803 0.124 0.000 0.877 243 Q CB 1.081 29.892 28.738 0.121 0.000 1.315 243 Q HN 0.725 nan 8.270 nan 0.000 0.454 244 Y N 1.501 121.839 120.300 0.064 0.000 2.315 244 Y HA -0.210 4.409 4.550 0.114 0.000 0.288 244 Y C 0.820 176.875 175.900 0.258 0.000 1.154 244 Y CA 2.020 60.184 58.100 0.108 0.000 1.229 244 Y CB 0.500 38.985 38.460 0.042 0.000 0.980 244 Y HN 0.570 nan 8.280 nan 0.000 0.540 245 D N -0.201 120.297 120.400 0.162 0.000 2.349 245 D HA 0.010 4.718 4.640 0.114 0.000 0.214 245 D C -0.301 176.164 176.300 0.275 0.000 1.063 245 D CA 0.222 54.324 54.000 0.169 0.000 0.847 245 D CB -0.034 40.898 40.800 0.221 0.000 0.933 245 D HN 0.333 nan 8.370 nan 0.000 0.513 246 D N 0.719 121.236 120.400 0.196 0.000 2.362 246 D HA 0.162 4.870 4.640 0.114 0.000 0.242 246 D C 0.258 176.553 176.300 -0.008 0.000 1.132 246 D CA -0.115 53.953 54.000 0.112 0.000 0.907 246 D CB 1.791 42.648 40.800 0.096 0.000 1.195 246 D HN 0.040 nan 8.370 nan 0.000 0.429 247 I N 1.588 122.055 120.570 -0.172 0.000 2.464 247 I HA 0.181 4.420 4.170 0.114 0.000 0.277 247 I C -1.040 174.935 176.117 -0.236 0.000 1.040 247 I CA -0.560 60.531 61.300 -0.350 0.000 1.153 247 I CB 0.423 38.019 38.000 -0.673 0.000 1.274 247 I HN 0.265 nan 8.210 nan 0.000 0.469 248 C N 7.400 126.581 119.300 -0.198 0.000 2.347 248 C HA 0.497 5.025 4.460 0.114 0.000 0.353 248 C C 0.117 174.964 174.990 -0.239 0.000 1.273 248 C CA -0.443 58.480 59.018 -0.159 0.000 1.861 248 C CB -0.116 27.576 27.740 -0.080 0.000 2.420 248 C HN 0.701 nan 8.230 nan 0.000 0.542 249 K N 6.072 126.345 120.400 -0.213 0.000 2.267 249 K HA 0.485 4.873 4.320 0.114 0.000 0.282 249 K C -0.210 176.234 176.600 -0.261 0.000 1.078 249 K CA -0.055 56.061 56.287 -0.286 0.000 0.903 249 K CB 0.396 32.778 32.500 -0.198 0.000 1.111 249 K HN 0.572 nan 8.250 nan 0.000 0.475 250 I N 3.254 123.530 120.570 -0.490 0.000 2.281 250 I HA 0.106 4.344 4.170 0.114 0.000 0.293 250 I C -0.310 175.695 176.117 -0.187 0.000 1.085 250 I CA -0.162 60.899 61.300 -0.399 0.000 1.257 250 I CB 0.640 38.178 38.000 -0.770 0.000 1.430 250 I HN 0.524 nan 8.210 nan 0.000 0.489 251 D N 8.762 129.219 120.400 0.094 0.000 2.461 251 D HA 0.374 5.083 4.640 0.114 0.000 0.240 251 D C -0.997 175.623 176.300 0.533 0.000 1.094 251 D CA -0.232 53.926 54.000 0.264 0.000 0.868 251 D CB 0.869 41.802 40.800 0.222 0.000 1.062 251 D HN 0.271 nan 8.370 nan 0.000 0.530 252 F N 0.613 120.762 119.950 0.330 0.000 2.588 252 F HA 0.864 5.460 4.527 0.115 0.000 0.314 252 F C -0.271 175.442 175.800 -0.145 0.000 1.069 252 F CA -0.998 57.040 58.000 0.064 0.000 0.931 252 F CB 1.657 40.663 39.000 0.011 0.000 1.260 252 F HN 0.157 nan 8.300 nan 0.000 0.465 253 G N 0.326 108.491 108.800 -1.058 0.000 2.519 253 G HA2 0.638 4.666 3.960 0.114 0.000 0.307 253 G HA3 0.638 4.666 3.960 0.114 0.000 0.307 253 G C -1.418 173.357 174.900 -0.207 0.000 1.266 253 G CA -0.730 43.934 45.100 -0.726 0.000 0.970 253 G HN 0.982 nan 8.290 nan 0.000 0.481 254 T N -1.882 112.683 114.554 0.017 0.000 2.910 254 T HA 0.828 5.246 4.350 0.114 0.000 0.287 254 T C -0.616 174.165 174.700 0.134 0.000 1.050 254 T CA -0.823 61.326 62.100 0.083 0.000 1.011 254 T CB 1.961 70.890 68.868 0.101 0.000 1.195 254 T HN 1.442 nan 8.240 nan 0.000 0.540 255 H N -1.454 117.601 119.070 -0.025 0.000 3.121 255 H HA 0.630 5.254 4.556 0.113 0.000 0.337 255 H C -2.222 173.039 175.328 -0.112 0.000 1.198 255 H CA -1.181 54.815 56.048 -0.086 0.000 1.274 255 H CB 0.649 30.365 29.762 -0.076 0.000 1.954 255 H HN 0.618 nan 8.280 nan 0.000 0.531 256 I N 2.734 123.239 120.570 -0.109 0.000 2.447 256 I HA 0.275 4.513 4.170 0.114 0.000 0.287 256 I C 0.320 176.392 176.117 -0.075 0.000 1.023 256 I CA -0.395 60.817 61.300 -0.147 0.000 1.083 256 I CB 1.247 39.130 38.000 -0.195 0.000 1.245 256 I HN 1.001 nan 8.210 nan 0.000 0.434 257 S N 4.606 120.321 115.700 0.026 0.000 3.549 257 S HA -0.216 4.322 4.470 0.114 0.000 0.366 257 S C 1.351 175.798 174.600 -0.255 0.000 1.012 257 S CA 1.170 59.384 58.200 0.023 0.000 1.141 257 S CB -1.132 62.050 63.200 -0.030 0.000 0.910 257 S HN 1.405 nan 8.310 nan 0.000 0.471 258 G N -0.008 108.536 108.800 -0.427 0.000 2.184 258 G HA2 -0.326 3.702 3.960 0.114 0.000 0.264 258 G HA3 -0.326 3.702 3.960 0.114 0.000 0.264 258 G C -0.073 174.387 174.900 -0.733 0.000 0.975 258 G CA 0.264 44.548 45.100 -1.361 0.000 0.642 258 G HN 0.569 nan 8.290 nan 0.000 0.536 259 R N 0.622 120.793 120.500 -0.549 0.000 2.272 259 R HA 0.435 4.843 4.340 0.114 0.000 0.334 259 R C 0.731 176.764 176.300 -0.444 0.000 1.117 259 R CA -0.400 55.193 56.100 -0.845 0.000 0.966 259 R CB -0.113 29.392 30.300 -1.326 0.000 1.049 259 R HN 0.447 nan 8.270 nan 0.000 0.477 260 I N 3.889 124.374 120.570 -0.141 0.000 2.428 260 I HA 0.169 4.407 4.170 0.114 0.000 0.289 260 I C 0.546 176.826 176.117 0.272 0.000 1.019 260 I CA -0.321 61.049 61.300 0.116 0.000 1.351 260 I CB 0.912 39.002 38.000 0.150 0.000 1.412 260 I HN 0.193 nan 8.210 nan 0.000 0.513 261 I N 5.324 126.017 120.570 0.206 0.000 2.371 261 I HA 0.175 4.413 4.170 0.114 0.000 0.282 261 I C -0.421 175.771 176.117 0.124 0.000 1.031 261 I CA -0.212 61.175 61.300 0.146 0.000 1.180 261 I CB 0.931 38.970 38.000 0.064 0.000 1.336 261 I HN 0.493 nan 8.210 nan 0.000 0.467 262 D N 6.209 126.710 120.400 0.169 0.000 2.412 262 D HA 0.284 4.992 4.640 0.114 0.000 0.224 262 D C -1.029 175.301 176.300 0.050 0.000 1.093 262 D CA 0.028 54.192 54.000 0.273 0.000 0.850 262 D CB 0.950 41.911 40.800 0.268 0.000 1.046 262 D HN 0.501 nan 8.370 nan 0.000 0.507 263 C N 3.842 123.099 119.300 -0.071 0.000 2.686 263 C HA 0.955 5.483 4.460 0.114 0.000 0.318 263 C C -1.189 173.842 174.990 0.070 0.000 1.160 263 C CA -0.087 58.822 59.018 -0.181 0.000 1.396 263 C CB 0.190 27.510 27.740 -0.700 0.000 1.924 263 C HN 0.757 nan 8.230 nan 0.000 0.471 264 A N 4.059 126.960 122.820 0.135 0.000 2.606 264 A HA 0.988 5.376 4.320 0.114 0.000 0.293 264 A C -1.211 176.340 177.584 -0.055 0.000 1.082 264 A CA -0.465 51.637 52.037 0.109 0.000 0.685 264 A CB 1.120 20.098 19.000 -0.037 0.000 1.284 264 A HN 1.707 nan 8.150 nan 0.000 0.408 265 F N -1.446 118.311 119.950 -0.322 0.000 2.664 265 F HA 0.874 5.469 4.527 0.113 0.000 0.317 265 F C -0.358 175.093 175.800 -0.582 0.000 1.108 265 F CA -0.818 56.789 58.000 -0.654 0.000 0.957 265 F CB 1.404 40.004 39.000 -0.667 0.000 1.365 265 F HN 0.388 nan 8.300 nan 0.000 0.475 266 T N 1.715 115.910 114.554 -0.597 0.000 2.823 266 T HA 0.634 5.053 4.350 0.114 0.000 0.279 266 T C -0.936 173.644 174.700 -0.199 0.000 0.998 266 T CA -0.596 61.207 62.100 -0.496 0.000 0.994 266 T CB 1.743 70.240 68.868 -0.618 0.000 0.960 266 T HN 0.559 nan 8.240 nan 0.000 0.448 267 V N 3.710 123.474 119.914 -0.251 0.000 2.459 267 V HA 0.801 4.990 4.120 0.114 0.000 0.295 267 V C 0.375 176.218 176.094 -0.417 0.000 1.029 267 V CA -0.578 61.568 62.300 -0.258 0.000 0.874 267 V CB 1.732 33.411 31.823 -0.240 0.000 0.985 267 V HN 1.152 nan 8.190 nan 0.000 0.438 268 T N 0.790 115.026 114.554 -0.530 0.000 2.864 268 T HA 0.667 5.085 4.350 0.114 0.000 0.299 268 T C -0.320 173.905 174.700 -0.791 0.000 1.166 268 T CA -0.378 61.410 62.100 -0.520 0.000 1.007 268 T CB 1.787 70.573 68.868 -0.136 0.000 1.219 268 T HN 0.197 nan 8.240 nan 0.000 0.506 269 F N -0.337 119.534 119.950 -0.132 0.000 2.834 269 F HA 0.455 5.050 4.527 0.114 0.000 0.332 269 F C 0.964 176.561 175.800 -0.338 0.000 1.056 269 F CA -0.777 57.103 58.000 -0.200 0.000 1.178 269 F CB 0.624 39.485 39.000 -0.233 0.000 1.037 269 F HN 0.453 nan 8.300 nan 0.000 0.580 270 N N 3.116 121.629 118.700 -0.311 0.000 2.425 270 N HA 0.199 5.007 4.740 0.114 0.000 0.268 270 N C -1.845 173.575 175.510 -0.149 0.000 0.991 270 N CA -2.342 50.547 53.050 -0.269 0.000 0.931 270 N CB 1.688 39.933 38.487 -0.403 0.000 1.130 270 N HN -0.132 nan 8.380 nan 0.000 0.493 271 P HA -0.174 nan 4.420 nan 0.000 0.223 271 P C 0.686 177.922 177.300 -0.107 0.000 1.144 271 P CA 1.067 64.140 63.100 -0.046 0.000 0.783 271 P CB 0.166 31.866 31.700 0.000 0.000 0.771 272 K N -0.669 119.588 120.400 -0.239 0.000 2.442 272 K HA -0.145 4.244 4.320 0.114 0.000 0.199 272 K C 1.216 177.620 176.600 -0.326 0.000 1.044 272 K CA 1.196 57.297 56.287 -0.310 0.000 0.941 272 K CB -0.849 31.386 32.500 -0.442 0.000 0.759 272 K HN 0.243 nan 8.250 nan 0.000 0.472 273 Y N 0.805 121.029 120.300 -0.126 0.000 2.458 273 Y HA 0.061 4.679 4.550 0.114 0.000 0.254 273 Y C 1.339 177.188 175.900 -0.085 0.000 1.120 273 Y CA -0.667 57.346 58.100 -0.146 0.000 1.282 273 Y CB 0.335 38.685 38.460 -0.184 0.000 1.109 273 Y HN 0.015 nan 8.280 nan 0.000 0.526 274 D N 0.216 120.657 120.400 0.068 0.000 2.204 274 D HA -0.262 4.446 4.640 0.114 0.000 0.189 274 D C 2.157 178.489 176.300 0.054 0.000 1.006 274 D CA 2.264 56.294 54.000 0.049 0.000 0.855 274 D CB -0.690 40.127 40.800 0.028 0.000 0.946 274 D HN 0.181 nan 8.370 nan 0.000 0.448 275 T N -0.410 114.179 114.554 0.058 0.000 3.007 275 T HA -0.094 4.324 4.350 0.114 0.000 0.270 275 T C 1.733 176.470 174.700 0.061 0.000 1.107 275 T CA 0.460 62.610 62.100 0.084 0.000 1.118 275 T CB -0.195 68.738 68.868 0.107 0.000 0.889 275 T HN 0.017 nan 8.240 nan 0.000 0.506 276 L N 0.287 121.539 121.223 0.047 0.000 2.068 276 L HA 0.262 4.670 4.340 0.114 0.000 0.204 276 L C 1.951 178.808 176.870 -0.021 0.000 1.076 276 L CA 1.454 56.300 54.840 0.009 0.000 0.753 276 L CB -0.755 41.315 42.059 0.018 0.000 0.910 276 L HN 0.173 nan 8.230 nan 0.000 0.439 277 L N 0.199 121.438 121.223 0.028 0.000 2.083 277 L HA -0.201 4.207 4.340 0.114 0.000 0.209 277 L C 2.598 179.527 176.870 0.099 0.000 1.083 277 L CA 1.921 56.841 54.840 0.133 0.000 0.752 277 L CB -1.063 41.094 42.059 0.163 0.000 0.899 277 L HN 0.381 nan 8.230 nan 0.000 0.433 278 K N -0.633 119.747 120.400 -0.033 0.000 2.057 278 K HA -0.140 4.248 4.320 0.114 0.000 0.206 278 K C 2.111 178.471 176.600 -0.399 0.000 1.050 278 K CA 1.236 57.442 56.287 -0.135 0.000 0.935 278 K CB -0.123 32.370 32.500 -0.012 0.000 0.715 278 K HN 0.246 nan 8.250 nan 0.000 0.439 279 A N 0.477 122.929 122.820 -0.613 0.000 1.865 279 A HA -0.144 4.244 4.320 0.114 0.000 0.217 279 A C 2.244 179.502 177.584 -0.543 0.000 1.191 279 A CA 1.999 53.329 52.037 -1.179 0.000 0.623 279 A CB -0.817 17.775 19.000 -0.680 0.000 0.826 279 A HN 0.168 nan 8.150 nan 0.000 0.444 280 V N 0.341 120.123 119.914 -0.220 0.000 2.427 280 V HA -0.227 3.961 4.120 0.114 0.000 0.248 280 V C 2.511 178.623 176.094 0.029 0.000 1.051 280 V CA 2.233 64.510 62.300 -0.038 0.000 1.048 280 V CB -0.709 31.145 31.823 0.052 0.000 0.666 280 V HN 0.695 nan 8.190 nan 0.000 0.456 281 K N 0.231 120.574 120.400 -0.096 0.000 2.097 281 K HA -0.261 4.127 4.320 0.114 0.000 0.206 281 K C 1.905 178.327 176.600 -0.297 0.000 1.049 281 K CA 1.962 57.899 56.287 -0.583 0.000 0.933 281 K CB -0.226 31.622 32.500 -1.087 0.000 0.717 281 K HN 0.453 nan 8.250 nan 0.000 0.442 282 D N 0.081 120.346 120.400 -0.226 0.000 2.183 282 D HA -0.038 4.671 4.640 0.114 0.000 0.203 282 D C 1.647 177.906 176.300 -0.068 0.000 0.969 282 D CA 1.158 55.088 54.000 -0.117 0.000 0.842 282 D CB 0.072 40.836 40.800 -0.060 0.000 0.957 282 D HN 0.318 nan 8.370 nan 0.000 0.484 283 A N -0.578 122.190 122.820 -0.088 0.000 1.898 283 A HA -0.099 4.289 4.320 0.114 0.000 0.216 283 A C 2.349 179.916 177.584 -0.028 0.000 1.181 283 A CA 1.981 53.995 52.037 -0.038 0.000 0.620 283 A CB -0.913 18.063 19.000 -0.041 0.000 0.819 283 A HN 0.275 nan 8.150 nan 0.000 0.442 284 T N 0.835 115.369 114.554 -0.032 0.000 2.708 284 T HA -0.140 4.279 4.350 0.114 0.000 0.266 284 T C 1.890 176.588 174.700 -0.004 0.000 1.037 284 T CA 1.490 63.584 62.100 -0.010 0.000 1.146 284 T CB -0.414 68.470 68.868 0.026 0.000 0.865 284 T HN 0.482 nan 8.240 nan 0.000 0.435 285 N N 0.853 119.540 118.700 -0.021 0.000 2.104 285 N HA -0.082 4.726 4.740 0.114 0.000 0.190 285 N C 2.051 177.546 175.510 -0.026 0.000 1.024 285 N CA 1.359 54.399 53.050 -0.017 0.000 0.853 285 N CB -0.735 37.729 38.487 -0.038 0.000 1.008 285 N HN 0.345 nan 8.380 nan 0.000 0.424 286 T N 0.074 114.615 114.554 -0.022 0.000 2.803 286 T HA -0.090 4.329 4.350 0.114 0.000 0.269 286 T C 1.841 176.526 174.700 -0.024 0.000 1.052 286 T CA 1.396 63.486 62.100 -0.017 0.000 1.136 286 T CB -0.530 68.338 68.868 -0.000 0.000 0.864 286 T HN 0.416 nan 8.240 nan 0.000 0.467 287 G N 1.081 109.866 108.800 -0.025 0.000 2.394 287 G HA2 -0.066 3.963 3.960 0.114 0.000 0.215 287 G HA3 -0.066 3.963 3.960 0.114 0.000 0.215 287 G C 1.522 176.392 174.900 -0.050 0.000 1.165 287 G CA 0.273 45.352 45.100 -0.035 0.000 0.784 287 G HN 0.479 nan 8.290 nan 0.000 0.535 288 I N 0.480 121.025 120.570 -0.042 0.000 2.163 288 I HA -0.169 4.069 4.170 0.114 0.000 0.243 288 I C 2.687 178.756 176.117 -0.080 0.000 1.085 288 I CA 1.535 62.799 61.300 -0.060 0.000 1.347 288 I CB -0.180 37.791 38.000 -0.048 0.000 1.044 288 I HN 0.150 nan 8.210 nan 0.000 0.408 289 K N 0.246 120.605 120.400 -0.069 0.000 2.148 289 K HA -0.214 4.174 4.320 0.114 0.000 0.204 289 K C 2.238 178.803 176.600 -0.059 0.000 1.050 289 K CA 1.447 57.691 56.287 -0.072 0.000 0.942 289 K CB -0.162 32.303 32.500 -0.058 0.000 0.724 289 K HN 0.406 nan 8.250 nan 0.000 0.446 290 C N 0.802 120.073 119.300 -0.048 0.000 2.514 290 C HA 0.390 4.919 4.460 0.114 0.000 0.271 290 C C 1.148 176.112 174.990 -0.044 0.000 1.399 290 C CA -0.181 58.814 59.018 -0.038 0.000 1.765 290 C CB -1.145 26.576 27.740 -0.032 0.000 1.893 290 C HN 0.468 nan 8.230 nan 0.000 0.531 291 A N 0.119 122.900 122.820 -0.065 0.000 2.332 291 A HA 0.653 5.041 4.320 0.114 0.000 0.258 291 A C 0.462 178.038 177.584 -0.013 0.000 1.087 291 A CA 0.692 52.679 52.037 -0.084 0.000 0.802 291 A CB -0.177 18.742 19.000 -0.136 0.000 1.042 291 A HN 1.343 nan 8.150 nan 0.000 0.489 292 G N -0.769 108.037 108.800 0.011 0.000 2.321 292 G HA2 0.406 4.434 3.960 0.114 0.000 0.298 292 G HA3 0.406 4.434 3.960 0.114 0.000 0.298 292 G C -0.785 174.117 174.900 0.003 0.000 1.385 292 G CA -0.878 44.333 45.100 0.184 0.000 0.856 292 G HN 0.786 nan 8.290 nan 0.000 0.584 293 I N 1.189 121.640 120.570 -0.199 0.000 2.752 293 I HA 0.082 4.320 4.170 0.114 0.000 0.289 293 I C 0.684 176.723 176.117 -0.129 0.000 1.197 293 I CA 0.837 61.988 61.300 -0.248 0.000 1.432 293 I CB 0.417 38.119 38.000 -0.497 0.000 1.359 293 I HN 0.686 nan 8.210 nan 0.000 0.571 294 D N 2.420 122.782 120.400 -0.065 0.000 2.911 294 D HA -0.140 4.568 4.640 0.114 0.000 0.199 294 D C -0.165 176.122 176.300 -0.022 0.000 1.041 294 D CA 0.635 54.618 54.000 -0.028 0.000 1.013 294 D CB -0.917 39.873 40.800 -0.018 0.000 1.093 294 D HN 0.234 nan 8.370 nan 0.000 0.431 295 V N 1.159 121.052 119.914 -0.035 0.000 2.614 295 V HA 0.187 4.375 4.120 0.114 0.000 0.291 295 V C 1.116 177.185 176.094 -0.041 0.000 1.049 295 V CA -0.008 62.271 62.300 -0.035 0.000 1.038 295 V CB 1.163 32.958 31.823 -0.047 0.000 0.980 295 V HN 0.000 nan 8.190 nan 0.000 0.481 296 R N 4.007 124.491 120.500 -0.027 0.000 2.340 296 R HA 0.271 4.679 4.340 0.114 0.000 0.300 296 R C 0.974 177.254 176.300 -0.033 0.000 1.069 296 R CA -0.635 55.453 56.100 -0.019 0.000 0.984 296 R CB 0.472 30.768 30.300 -0.006 0.000 1.003 296 R HN 0.508 nan 8.270 nan 0.000 0.459 297 L N 2.394 123.599 121.223 -0.031 0.000 1.990 297 L HA -0.317 4.091 4.340 0.114 0.000 0.213 297 L C 2.536 179.394 176.870 -0.021 0.000 1.072 297 L CA 1.967 56.784 54.840 -0.038 0.000 0.755 297 L CB -1.619 40.438 42.059 -0.002 0.000 0.889 297 L HN 0.924 nan 8.230 nan 0.000 0.432 298 C N -0.853 118.445 119.300 -0.003 0.000 2.396 298 C HA -0.190 4.338 4.460 0.114 0.000 0.277 298 C C 2.248 177.236 174.990 -0.004 0.000 1.231 298 C CA 0.550 59.569 59.018 0.002 0.000 1.775 298 C CB -1.240 26.505 27.740 0.008 0.000 2.036 298 C HN 0.488 nan 8.230 nan 0.000 0.484 299 D N 1.169 121.563 120.400 -0.010 0.000 2.144 299 D HA -0.055 4.654 4.640 0.114 0.000 0.200 299 D C 2.432 178.722 176.300 -0.017 0.000 0.978 299 D CA 1.459 55.453 54.000 -0.011 0.000 0.833 299 D CB -0.291 40.502 40.800 -0.012 0.000 0.961 299 D HN 0.496 nan 8.370 nan 0.000 0.470 300 V N 1.038 120.933 119.914 -0.031 0.000 2.343 300 V HA -0.145 4.043 4.120 0.114 0.000 0.247 300 V C 2.568 178.649 176.094 -0.021 0.000 1.051 300 V CA 1.970 64.246 62.300 -0.039 0.000 1.036 300 V CB -1.011 30.769 31.823 -0.071 0.000 0.654 300 V HN 0.214 nan 8.190 nan 0.000 0.451 301 G N -0.518 108.274 108.800 -0.013 0.000 2.421 301 G HA2 -0.299 3.729 3.960 0.114 0.000 0.216 301 G HA3 -0.299 3.729 3.960 0.114 0.000 0.216 301 G C 1.472 176.376 174.900 0.006 0.000 1.171 301 G CA 1.010 46.111 45.100 0.001 0.000 0.775 301 G HN 0.550 nan 8.290 nan 0.000 0.543 302 E N 0.487 120.690 120.200 0.005 0.000 2.033 302 E HA -0.139 4.279 4.350 0.114 0.000 0.199 302 E C 2.782 179.388 176.600 0.010 0.000 1.011 302 E CA 1.675 58.080 56.400 0.009 0.000 0.815 302 E CB -0.377 29.326 29.700 0.006 0.000 0.755 302 E HN 0.329 nan 8.360 nan 0.000 0.451 303 A N 0.671 123.494 122.820 0.005 0.000 1.865 303 A HA -0.195 4.193 4.320 0.114 0.000 0.217 303 A C 2.288 179.880 177.584 0.014 0.000 1.191 303 A CA 1.744 53.786 52.037 0.008 0.000 0.623 303 A CB -0.869 18.130 19.000 -0.001 0.000 0.826 303 A HN 0.393 nan 8.150 nan 0.000 0.444 304 I N -0.483 120.092 120.570 0.008 0.000 2.300 304 I HA -0.351 3.887 4.170 0.114 0.000 0.252 304 I C 2.794 178.925 176.117 0.024 0.000 1.119 304 I CA 1.993 63.300 61.300 0.011 0.000 1.384 304 I CB -0.322 37.682 38.000 0.006 0.000 1.062 304 I HN 0.572 nan 8.210 nan 0.000 0.426 305 Q N 0.769 120.585 119.800 0.026 0.000 2.137 305 Q HA -0.210 4.198 4.340 0.114 0.000 0.198 305 Q C 2.071 178.098 176.000 0.044 0.000 0.960 305 Q CA 1.155 56.978 55.803 0.035 0.000 0.847 305 Q CB 0.147 28.902 28.738 0.030 0.000 0.915 305 Q HN 0.451 nan 8.270 nan 0.000 0.448 306 E N -0.536 119.687 120.200 0.038 0.000 2.038 306 E HA -0.198 4.220 4.350 0.114 0.000 0.195 306 E C 1.954 178.593 176.600 0.065 0.000 1.000 306 E CA 1.771 58.197 56.400 0.042 0.000 0.803 306 E CB 0.052 29.770 29.700 0.029 0.000 0.750 306 E HN 0.179 nan 8.360 nan 0.000 0.448 307 V N 0.462 120.421 119.914 0.075 0.000 2.261 307 V HA -0.298 3.890 4.120 0.114 0.000 0.246 307 V C 2.350 178.563 176.094 0.199 0.000 1.047 307 V CA 2.004 64.382 62.300 0.130 0.000 1.015 307 V CB -0.442 31.446 31.823 0.108 0.000 0.642 307 V HN 0.398 nan 8.190 nan 0.000 0.446 308 M N 0.452 120.118 119.600 0.111 0.000 2.089 308 M HA -0.253 4.296 4.480 0.114 0.000 0.257 308 M C 1.858 178.246 176.300 0.146 0.000 1.071 308 M CA 2.028 57.376 55.300 0.081 0.000 1.096 308 M CB -0.537 32.085 32.600 0.036 0.000 1.330 308 M HN 0.343 nan 8.290 nan 0.000 0.403 309 E N -0.833 119.439 120.200 0.120 0.000 2.511 309 E HA -0.040 4.379 4.350 0.114 0.000 0.196 309 E C 1.517 178.189 176.600 0.121 0.000 1.066 309 E CA 0.665 57.133 56.400 0.113 0.000 0.871 309 E CB -0.154 29.591 29.700 0.074 0.000 0.863 309 E HN 0.699 nan 8.360 nan 0.000 0.520 310 S N -0.522 115.270 115.700 0.154 0.000 2.558 310 S HA 0.006 4.544 4.470 0.114 0.000 0.217 310 S C 0.338 174.947 174.600 0.016 0.000 0.975 310 S CA -0.165 58.072 58.200 0.062 0.000 0.912 310 S CB -0.032 63.176 63.200 0.014 0.000 0.776 310 S HN 0.066 nan 8.310 nan 0.000 0.526 311 Y N 2.599 122.913 120.300 0.024 0.000 2.376 311 Y HA 0.580 5.198 4.550 0.113 0.000 0.325 311 Y C 0.366 176.291 175.900 0.042 0.000 1.199 311 Y CA -1.186 56.931 58.100 0.029 0.000 1.206 311 Y CB 1.083 39.560 38.460 0.029 0.000 1.229 311 Y HN 0.380 nan 8.280 nan 0.000 0.480 312 E N 0.521 120.840 120.200 0.198 0.000 2.321 312 E HA 0.629 5.047 4.350 0.114 0.000 0.278 312 E C -1.910 174.782 176.600 0.154 0.000 0.902 312 E CA -1.082 55.410 56.400 0.153 0.000 0.758 312 E CB 1.822 31.579 29.700 0.094 0.000 1.213 312 E HN 0.419 nan 8.360 nan 0.000 0.426 313 V N -0.571 119.447 119.914 0.174 0.000 3.113 313 V HA 0.686 4.874 4.120 0.114 0.000 0.316 313 V C -0.716 175.483 176.094 0.174 0.000 1.125 313 V CA -0.863 61.532 62.300 0.159 0.000 1.026 313 V CB 1.847 33.760 31.823 0.149 0.000 1.080 313 V HN 0.924 nan 8.190 nan 0.000 0.444 314 E N 1.281 121.556 120.200 0.124 0.000 2.191 314 E HA 0.692 5.110 4.350 0.114 0.000 0.263 314 E C -1.644 175.010 176.600 0.091 0.000 0.881 314 E CA -0.766 55.696 56.400 0.104 0.000 0.757 314 E CB 1.811 31.538 29.700 0.045 0.000 1.147 314 E HN 0.798 nan 8.360 nan 0.000 0.414 315 I N 3.872 124.535 120.570 0.155 0.000 2.512 315 I HA 0.190 4.429 4.170 0.114 0.000 0.287 315 I C -0.821 175.357 176.117 0.101 0.000 1.069 315 I CA -0.801 60.541 61.300 0.069 0.000 1.056 315 I CB 1.927 39.950 38.000 0.038 0.000 1.229 315 I HN 0.620 nan 8.210 nan 0.000 0.429 316 D N 5.513 125.922 120.400 0.015 0.000 2.697 316 D HA -0.198 4.510 4.640 0.114 0.000 0.238 316 D C 1.160 177.490 176.300 0.051 0.000 1.152 316 D CA 1.655 55.680 54.000 0.041 0.000 0.666 316 D CB -0.632 40.221 40.800 0.089 0.000 1.037 316 D HN 1.191 nan 8.370 nan 0.000 0.423 317 G N -0.512 108.303 108.800 0.026 0.000 2.550 317 G HA2 -0.389 3.640 3.960 0.114 0.000 0.233 317 G HA3 -0.389 3.640 3.960 0.114 0.000 0.233 317 G C 0.520 175.410 174.900 -0.017 0.000 1.170 317 G CA 0.799 45.904 45.100 0.008 0.000 0.693 317 G HN 0.510 nan 8.290 nan 0.000 0.512 318 K N 1.180 121.567 120.400 -0.022 0.000 2.138 318 K HA 0.554 4.943 4.320 0.114 0.000 0.251 318 K C -0.288 176.175 176.600 -0.229 0.000 1.015 318 K CA 0.547 56.731 56.287 -0.172 0.000 0.917 318 K CB 0.696 33.039 32.500 -0.262 0.000 1.021 318 K HN 0.244 nan 8.250 nan 0.000 0.485 319 T N 1.191 115.496 114.554 -0.415 0.000 2.876 319 T HA 0.526 4.945 4.350 0.114 0.000 0.289 319 T C -1.264 173.209 174.700 -0.377 0.000 1.014 319 T CA -0.785 61.177 62.100 -0.230 0.000 0.986 319 T CB 0.497 69.310 68.868 -0.092 0.000 1.021 319 T HN 0.357 nan 8.240 nan 0.000 0.458 320 Y N 0.143 120.476 120.300 0.056 0.000 2.615 320 Y HA 0.561 5.179 4.550 0.114 0.000 0.341 320 Y C -0.083 175.855 175.900 0.063 0.000 1.089 320 Y CA -1.313 56.824 58.100 0.061 0.000 1.049 320 Y CB 1.737 40.243 38.460 0.078 0.000 1.296 320 Y HN 0.516 nan 8.280 nan 0.000 0.470 321 Q N 1.547 121.485 119.800 0.231 0.000 2.314 321 Q HA 0.560 4.968 4.340 0.114 0.000 0.259 321 Q C -1.237 174.851 176.000 0.148 0.000 0.951 321 Q CA -0.763 55.135 55.803 0.159 0.000 0.909 321 Q CB 1.375 30.180 28.738 0.112 0.000 1.236 321 Q HN 0.677 nan 8.270 nan 0.000 0.444 322 V N 4.719 124.712 119.914 0.133 0.000 2.557 322 V HA -0.037 4.151 4.120 0.114 0.000 0.301 322 V C 0.203 176.339 176.094 0.070 0.000 1.026 322 V CA 0.734 63.084 62.300 0.084 0.000 1.137 322 V CB 0.168 32.028 31.823 0.060 0.000 0.917 322 V HN 0.703 nan 8.190 nan 0.000 0.484 323 K N 6.008 126.437 120.400 0.049 0.000 2.221 323 K HA 0.481 4.869 4.320 0.114 0.000 0.258 323 K C -2.706 173.914 176.600 0.034 0.000 0.944 323 K CA -1.828 54.485 56.287 0.043 0.000 0.823 323 K CB 2.160 34.685 32.500 0.040 0.000 1.113 323 K HN 0.358 nan 8.250 nan 0.000 0.431 324 P HA 0.188 nan 4.420 nan 0.000 0.279 324 P C -0.491 176.831 177.300 0.036 0.000 1.239 324 P CA -0.263 62.864 63.100 0.046 0.000 0.789 324 P CB 0.561 32.288 31.700 0.044 0.000 0.933 325 I N 4.196 124.793 120.570 0.045 0.000 2.357 325 I HA 0.054 4.293 4.170 0.114 0.000 0.300 325 I C 2.066 178.168 176.117 -0.025 0.000 1.159 325 I CA -0.034 61.255 61.300 -0.019 0.000 1.339 325 I CB -0.014 37.929 38.000 -0.095 0.000 1.458 325 I HN 0.476 nan 8.210 nan 0.000 0.577 326 R N 5.853 126.345 120.500 -0.012 0.000 2.165 326 R HA -0.276 4.132 4.340 0.114 0.000 0.254 326 R C 1.039 177.327 176.300 -0.019 0.000 1.153 326 R CA 2.678 58.774 56.100 -0.006 0.000 0.971 326 R CB -0.707 29.592 30.300 -0.001 0.000 0.878 326 R HN 0.787 nan 8.270 nan 0.000 0.449 327 N N -0.006 118.666 118.700 -0.047 0.000 2.314 327 N HA 0.139 4.948 4.740 0.114 0.000 0.200 327 N C 0.068 175.520 175.510 -0.097 0.000 1.135 327 N CA -0.441 52.575 53.050 -0.056 0.000 0.835 327 N CB 0.251 38.705 38.487 -0.055 0.000 0.989 327 N HN 0.159 nan 8.380 nan 0.000 0.478 328 L N 0.532 121.682 121.223 -0.122 0.000 2.298 328 L HA 0.507 4.915 4.340 0.114 0.000 0.268 328 L C -0.584 176.275 176.870 -0.019 0.000 1.010 328 L CA -1.019 53.706 54.840 -0.191 0.000 0.812 328 L CB 1.543 43.310 42.059 -0.486 0.000 1.331 328 L HN 0.371 nan 8.230 nan 0.000 0.450 329 N N -1.389 117.351 118.700 0.067 0.000 3.514 329 N HA 0.307 5.115 4.740 0.114 0.000 0.268 329 N C -0.847 174.764 175.510 0.167 0.000 1.391 329 N CA -0.483 52.642 53.050 0.125 0.000 0.821 329 N CB 0.378 38.906 38.487 0.068 0.000 1.563 329 N HN 0.593 nan 8.380 nan 0.000 0.426 330 G N -2.055 106.810 108.800 0.107 0.000 2.537 330 G HA2 0.666 4.694 3.960 0.114 0.000 0.297 330 G HA3 0.666 4.694 3.960 0.114 0.000 0.297 330 G C -1.031 173.919 174.900 0.083 0.000 1.310 330 G CA -0.136 44.998 45.100 0.056 0.000 1.027 330 G HN 1.225 nan 8.290 nan 0.000 0.505 331 H N -3.052 116.021 119.070 0.004 0.000 3.037 331 H HA 0.579 5.204 4.556 0.114 0.000 0.336 331 H C -0.392 174.928 175.328 -0.014 0.000 1.323 331 H CA -0.516 55.481 56.048 -0.085 0.000 1.159 331 H CB 0.622 30.123 29.762 -0.435 0.000 1.882 331 H HN 0.659 nan 8.280 nan 0.000 0.535 332 S N 1.388 117.071 115.700 -0.029 0.000 2.584 332 S HA 0.519 5.057 4.470 0.114 0.000 0.273 332 S C -0.113 174.428 174.600 -0.098 0.000 1.311 332 S CA -0.739 57.192 58.200 -0.449 0.000 1.034 332 S CB 0.297 63.140 63.200 -0.596 0.000 0.939 332 S HN 0.557 nan 8.310 nan 0.000 0.513 333 I N 2.256 122.744 120.570 -0.137 0.000 2.389 333 I HA 0.513 4.751 4.170 0.114 0.000 0.288 333 I C 0.829 176.953 176.117 0.013 0.000 0.999 333 I CA -0.613 60.701 61.300 0.024 0.000 1.129 333 I CB 1.564 39.619 38.000 0.091 0.000 1.288 333 I HN 0.888 nan 8.210 nan 0.000 0.444 334 G N 3.995 112.785 108.800 -0.017 0.000 2.521 334 G HA2 0.338 4.367 3.960 0.114 0.000 0.323 334 G HA3 0.338 4.367 3.960 0.114 0.000 0.323 334 G C -0.859 174.004 174.900 -0.061 0.000 1.211 334 G CA -0.524 44.548 45.100 -0.047 0.000 0.979 334 G HN 0.590 nan 8.290 nan 0.000 0.490 335 Q N -0.608 119.160 119.800 -0.052 0.000 2.274 335 Q HA 0.087 4.495 4.340 0.114 0.000 0.280 335 Q C -0.401 175.587 176.000 -0.019 0.000 1.047 335 Q CA 0.114 55.857 55.803 -0.101 0.000 0.907 335 Q CB -0.082 28.651 28.738 -0.010 0.000 1.171 335 Q HN 0.575 nan 8.270 nan 0.000 0.381 336 Y N 0.753 121.015 120.300 -0.065 0.000 4.538 336 Y HA -0.331 4.288 4.550 0.114 0.000 0.225 336 Y C 0.054 175.909 175.900 -0.075 0.000 1.074 336 Y CA 1.467 59.539 58.100 -0.048 0.000 1.942 336 Y CB -1.184 37.316 38.460 0.067 0.000 1.618 336 Y HN 0.624 nan 8.280 nan 0.000 0.642 337 R N 0.626 121.073 120.500 -0.089 0.000 2.415 337 R HA 0.395 4.803 4.340 0.114 0.000 0.292 337 R C 0.940 177.188 176.300 -0.087 0.000 1.295 337 R CA -0.540 55.427 56.100 -0.221 0.000 1.137 337 R CB 0.117 30.049 30.300 -0.614 0.000 1.135 337 R HN 0.159 nan 8.270 nan 0.000 0.560 338 I N 1.965 122.514 120.570 -0.035 0.000 2.502 338 I HA -0.223 4.015 4.170 0.114 0.000 0.258 338 I C 0.085 176.180 176.117 -0.036 0.000 1.172 338 I CA 1.802 63.087 61.300 -0.026 0.000 1.430 338 I CB -0.371 37.547 38.000 -0.136 0.000 1.086 338 I HN 0.595 nan 8.210 nan 0.000 0.440 339 H N -0.830 118.141 119.070 -0.165 0.000 2.854 339 H HA 0.484 5.108 4.556 0.113 0.000 0.275 339 H C 1.110 176.379 175.328 -0.098 0.000 1.198 339 H CA -0.011 55.957 56.048 -0.133 0.000 1.489 339 H CB 0.940 30.587 29.762 -0.193 0.000 1.519 339 H HN 0.118 nan 8.280 nan 0.000 0.503 340 A N 2.913 125.828 122.820 0.159 0.000 1.865 340 A HA 0.007 4.395 4.320 0.114 0.000 0.217 340 A C 1.829 179.440 177.584 0.044 0.000 1.191 340 A CA 2.057 54.105 52.037 0.019 0.000 0.623 340 A CB -0.406 18.580 19.000 -0.023 0.000 0.826 340 A HN 0.877 nan 8.150 nan 0.000 0.444 341 G N -2.261 106.649 108.800 0.183 0.000 3.989 341 G HA2 0.101 4.130 3.960 0.114 0.000 0.183 341 G HA3 0.101 4.130 3.960 0.114 0.000 0.183 341 G C 0.298 175.328 174.900 0.216 0.000 0.892 341 G CA 0.085 45.246 45.100 0.102 0.000 0.914 341 G HN 0.408 nan 8.290 nan 0.000 0.347 342 K N 1.191 121.719 120.400 0.212 0.000 2.107 342 K HA 0.595 4.983 4.320 0.114 0.000 0.251 342 K C -0.168 176.600 176.600 0.279 0.000 1.012 342 K CA 0.332 56.761 56.287 0.237 0.000 0.920 342 K CB 1.260 33.918 32.500 0.263 0.000 1.033 342 K HN 0.344 nan 8.250 nan 0.000 0.478 343 T N -2.864 111.828 114.554 0.230 0.000 2.909 343 T HA 0.409 4.827 4.350 0.114 0.000 0.299 343 T C -0.714 174.064 174.700 0.130 0.000 1.073 343 T CA -0.946 61.257 62.100 0.171 0.000 0.999 343 T CB 1.270 70.227 68.868 0.147 0.000 1.098 343 T HN 0.131 nan 8.240 nan 0.000 0.477 344 V N 4.671 124.643 119.914 0.096 0.000 2.294 344 V HA 0.299 4.487 4.120 0.114 0.000 0.272 344 V C -1.476 174.641 176.094 0.038 0.000 1.027 344 V CA -1.815 60.507 62.300 0.036 0.000 0.823 344 V CB 0.530 32.353 31.823 -0.000 0.000 1.030 344 V HN 0.740 nan 8.190 nan 0.000 0.457 345 P HA -0.263 nan 4.420 nan 0.000 0.211 345 P C 1.506 178.827 177.300 0.034 0.000 1.038 345 P CA 2.229 65.347 63.100 0.030 0.000 0.988 345 P CB 0.285 31.997 31.700 0.020 0.000 0.758 346 I N -4.689 115.898 120.570 0.028 0.000 5.410 346 I HA -0.194 4.045 4.170 0.114 0.000 0.228 346 I C 0.270 176.405 176.117 0.031 0.000 1.811 346 I CA 0.460 61.782 61.300 0.036 0.000 1.780 346 I CB -0.841 37.198 38.000 0.066 0.000 3.340 346 I HN 0.017 nan 8.210 nan 0.000 0.209 347 I N -3.570 117.015 120.570 0.025 0.000 3.493 347 I HA 0.325 4.563 4.170 0.114 0.000 0.315 347 I C 0.744 176.872 176.117 0.018 0.000 1.202 347 I CA -1.042 60.271 61.300 0.023 0.000 0.943 347 I CB 0.804 38.817 38.000 0.022 0.000 1.349 347 I HN -0.214 nan 8.210 nan 0.000 0.480 348 K N 1.090 121.501 120.400 0.017 0.000 2.640 348 K HA 0.043 4.431 4.320 0.114 0.000 0.193 348 K C 0.818 177.427 176.600 0.015 0.000 1.036 348 K CA 0.575 56.871 56.287 0.015 0.000 0.962 348 K CB -0.751 31.758 32.500 0.015 0.000 0.791 348 K HN 0.744 nan 8.250 nan 0.000 0.491 349 G N -0.263 108.547 108.800 0.017 0.000 2.554 349 G HA2 0.171 4.199 3.960 0.114 0.000 0.238 349 G HA3 0.171 4.199 3.960 0.114 0.000 0.238 349 G C 0.812 175.723 174.900 0.018 0.000 1.259 349 G CA -0.173 44.938 45.100 0.018 0.000 0.843 349 G HN 0.266 nan 8.290 nan 0.000 0.582 350 G N -0.818 107.994 108.800 0.019 0.000 2.784 350 G HA2 0.348 4.376 3.960 0.114 0.000 0.208 350 G HA3 0.348 4.376 3.960 0.114 0.000 0.208 350 G C 0.807 175.722 174.900 0.025 0.000 1.120 350 G CA 1.098 46.209 45.100 0.019 0.000 0.774 350 G HN 0.662 nan 8.290 nan 0.000 0.528 351 E N -0.949 119.269 120.200 0.031 0.000 3.867 351 E HA -0.283 4.135 4.350 0.114 0.000 0.227 351 E C 1.122 177.745 176.600 0.039 0.000 1.216 351 E CA 3.119 59.544 56.400 0.041 0.000 2.109 351 E CB -1.526 28.204 29.700 0.050 0.000 1.809 351 E HN 1.476 nan 8.360 nan 0.000 0.324 352 A N -1.272 121.571 122.820 0.038 0.000 2.544 352 A HA 0.339 4.728 4.320 0.114 0.000 0.219 352 A C 0.216 177.824 177.584 0.040 0.000 2.815 352 A CA 1.173 53.231 52.037 0.035 0.000 1.716 352 A CB -1.611 17.410 19.000 0.034 0.000 0.190 352 A HN 0.997 nan 8.150 nan 0.000 0.674 353 T N -2.425 112.155 114.554 0.043 0.000 2.681 353 T HA 0.841 5.259 4.350 0.114 0.000 0.296 353 T C -0.570 174.154 174.700 0.039 0.000 1.157 353 T CA -0.275 61.855 62.100 0.050 0.000 1.025 353 T CB 1.793 70.706 68.868 0.075 0.000 1.441 353 T HN 1.189 nan 8.240 nan 0.000 0.504 354 R N 0.163 120.691 120.500 0.047 0.000 2.604 354 R HA 0.587 4.995 4.340 0.114 0.000 0.281 354 R C -0.688 175.643 176.300 0.051 0.000 1.020 354 R CA -0.875 55.242 56.100 0.029 0.000 0.899 354 R CB 1.807 32.119 30.300 0.021 0.000 1.205 354 R HN 0.781 nan 8.270 nan 0.000 0.450 355 M N 2.784 122.390 119.600 0.010 0.000 2.249 355 M HA 0.105 4.653 4.480 0.114 0.000 0.340 355 M C -0.163 176.181 176.300 0.073 0.000 1.166 355 M CA 1.052 56.381 55.300 0.048 0.000 1.115 355 M CB 0.696 33.216 32.600 -0.134 0.000 1.606 355 M HN 0.492 nan 8.290 nan 0.000 0.448 356 E N 0.908 121.193 120.200 0.143 0.000 2.281 356 E HA 0.253 4.671 4.350 0.114 0.000 0.262 356 E C -1.056 175.587 176.600 0.072 0.000 0.933 356 E CA -0.858 55.591 56.400 0.082 0.000 0.809 356 E CB 1.710 31.462 29.700 0.086 0.000 1.242 356 E HN 0.547 nan 8.360 nan 0.000 0.418 357 E N -0.050 120.164 120.200 0.024 0.000 2.414 357 E HA 0.103 4.521 4.350 0.114 0.000 0.263 357 E C 0.464 177.115 176.600 0.086 0.000 1.000 357 E CA 0.955 57.362 56.400 0.011 0.000 0.914 357 E CB 0.242 29.938 29.700 -0.007 0.000 0.948 357 E HN 0.737 nan 8.360 nan 0.000 0.444 358 G N 3.453 112.328 108.800 0.124 0.000 2.179 358 G HA2 -0.298 3.731 3.960 0.114 0.000 0.260 358 G HA3 -0.298 3.731 3.960 0.114 0.000 0.260 358 G C 0.061 175.097 174.900 0.226 0.000 0.977 358 G CA 0.416 45.660 45.100 0.239 0.000 0.641 358 G HN 0.598 nan 8.290 nan 0.000 0.533 359 E N -0.643 119.646 120.200 0.149 0.000 2.318 359 E HA 0.547 4.965 4.350 0.114 0.000 0.265 359 E C -0.156 176.470 176.600 0.043 0.000 1.069 359 E CA -0.539 55.910 56.400 0.081 0.000 0.893 359 E CB 1.847 31.600 29.700 0.089 0.000 1.076 359 E HN 0.113 nan 8.360 nan 0.000 0.414 360 V N 2.861 122.716 119.914 -0.100 0.000 2.448 360 V HA 0.316 4.504 4.120 0.114 0.000 0.295 360 V C -1.196 174.755 176.094 -0.238 0.000 1.025 360 V CA -0.669 61.554 62.300 -0.127 0.000 0.859 360 V CB 0.564 32.316 31.823 -0.117 0.000 0.988 360 V HN 0.552 nan 8.190 nan 0.000 0.431 361 Y N 1.892 122.133 120.300 -0.100 0.000 2.485 361 Y HA 0.729 5.346 4.550 0.112 0.000 0.345 361 Y C 0.352 176.145 175.900 -0.178 0.000 0.998 361 Y CA -0.765 57.263 58.100 -0.121 0.000 1.059 361 Y CB 2.203 40.605 38.460 -0.097 0.000 1.234 361 Y HN 0.668 nan 8.280 nan 0.000 0.461 362 A N 4.411 127.142 122.820 -0.149 0.000 2.253 362 A HA 0.593 4.981 4.320 0.114 0.000 0.316 362 A C -1.000 176.470 177.584 -0.189 0.000 1.327 362 A CA -0.482 51.388 52.037 -0.279 0.000 0.917 362 A CB -0.267 18.280 19.000 -0.754 0.000 1.162 362 A HN 0.533 nan 8.150 nan 0.000 0.535 363 I N 3.401 123.929 120.570 -0.069 0.000 2.304 363 I HA 0.324 4.563 4.170 0.114 0.000 0.291 363 I C 0.303 176.391 176.117 -0.048 0.000 1.018 363 I CA 0.136 61.409 61.300 -0.045 0.000 1.260 363 I CB 0.509 38.498 38.000 -0.018 0.000 1.390 363 I HN 0.870 nan 8.210 nan 0.000 0.475 364 E N 4.769 124.930 120.200 -0.064 0.000 2.343 364 E HA 0.639 5.057 4.350 0.114 0.000 0.278 364 E C -1.285 175.235 176.600 -0.132 0.000 0.910 364 E CA -0.751 55.569 56.400 -0.134 0.000 0.757 364 E CB 2.501 32.100 29.700 -0.169 0.000 1.218 364 E HN 0.468 nan 8.360 nan 0.000 0.435 365 T N -0.101 114.305 114.554 -0.248 0.000 2.907 365 T HA 0.713 5.132 4.350 0.114 0.000 0.292 365 T C -0.961 173.514 174.700 -0.374 0.000 1.043 365 T CA -0.688 61.327 62.100 -0.141 0.000 1.003 365 T CB 0.798 69.636 68.868 -0.050 0.000 1.084 365 T HN 0.364 nan 8.240 nan 0.000 0.483 366 F N 0.262 120.172 119.950 -0.066 0.000 2.529 366 F HA 0.689 5.285 4.527 0.114 0.000 0.320 366 F C 0.725 176.475 175.800 -0.083 0.000 1.118 366 F CA -0.692 57.248 58.000 -0.100 0.000 0.915 366 F CB 2.576 41.505 39.000 -0.118 0.000 1.161 366 F HN 1.050 nan 8.300 nan 0.000 0.445 367 G N 0.714 109.548 108.800 0.057 0.000 2.420 367 G HA2 0.582 4.610 3.960 0.114 0.000 0.331 367 G HA3 0.582 4.610 3.960 0.114 0.000 0.331 367 G C -1.373 173.526 174.900 -0.002 0.000 1.168 367 G CA -0.608 44.500 45.100 0.014 0.000 0.936 367 G HN 0.648 nan 8.290 nan 0.000 0.479 368 S N -1.291 114.402 115.700 -0.011 0.000 2.638 368 S HA 0.673 5.211 4.470 0.114 0.000 0.274 368 S C 0.769 175.339 174.600 -0.052 0.000 1.157 368 S CA 0.218 58.396 58.200 -0.037 0.000 0.826 368 S CB 1.618 64.794 63.200 -0.040 0.000 1.139 368 S HN 1.086 nan 8.310 nan 0.000 0.474 369 T N -0.604 113.887 114.554 -0.104 0.000 3.040 369 T HA 0.398 4.816 4.350 0.114 0.000 0.266 369 T C 1.124 175.790 174.700 -0.058 0.000 1.005 369 T CA 0.413 62.392 62.100 -0.201 0.000 0.906 369 T CB 0.102 68.564 68.868 -0.677 0.000 1.082 369 T HN 0.683 nan 8.240 nan 0.000 0.531 370 G N 2.100 110.873 108.800 -0.044 0.000 3.152 370 G HA2 0.272 4.300 3.960 0.114 0.000 0.157 370 G HA3 0.272 4.300 3.960 0.114 0.000 0.157 370 G C 0.798 175.713 174.900 0.025 0.000 1.786 370 G CA -0.437 44.660 45.100 -0.006 0.000 1.055 370 G HN 0.339 nan 8.290 nan 0.000 0.528 371 K N -0.186 120.223 120.400 0.014 0.000 2.361 371 K HA 0.261 4.650 4.320 0.114 0.000 0.196 371 K C 1.236 177.843 176.600 0.012 0.000 1.039 371 K CA 0.591 56.890 56.287 0.021 0.000 1.001 371 K CB 0.519 33.030 32.500 0.019 0.000 0.795 371 K HN 0.736 nan 8.250 nan 0.000 0.495 372 G N 1.362 110.159 108.800 -0.005 0.000 2.171 372 G HA2 -0.193 3.835 3.960 0.114 0.000 0.238 372 G HA3 -0.193 3.835 3.960 0.114 0.000 0.238 372 G C -0.366 174.520 174.900 -0.024 0.000 1.039 372 G CA -0.072 45.021 45.100 -0.011 0.000 0.759 372 G HN 0.096 nan 8.290 nan 0.000 0.501 373 V N -0.584 119.311 119.914 -0.032 0.000 2.777 373 V HA 0.732 4.920 4.120 0.114 0.000 0.306 373 V C 0.431 176.495 176.094 -0.049 0.000 1.112 373 V CA -0.506 61.774 62.300 -0.033 0.000 0.917 373 V CB 1.902 33.728 31.823 0.004 0.000 1.018 373 V HN 1.200 nan 8.190 nan 0.000 0.426 374 V N 1.412 121.260 119.914 -0.109 0.000 2.850 374 V HA 0.979 5.167 4.120 0.114 0.000 0.315 374 V C -0.603 175.426 176.094 -0.109 0.000 1.064 374 V CA -0.418 61.760 62.300 -0.204 0.000 0.979 374 V CB 1.653 33.294 31.823 -0.304 0.000 1.039 374 V HN 1.213 nan 8.190 nan 0.000 0.452 375 H N -0.877 118.123 119.070 -0.117 0.000 3.012 375 H HA 0.647 5.271 4.556 0.114 0.000 0.367 375 H C -1.340 173.933 175.328 -0.093 0.000 1.211 375 H CA -0.955 55.037 56.048 -0.094 0.000 1.139 375 H CB 0.884 30.601 29.762 -0.075 0.000 1.838 375 H HN 0.555 nan 8.280 nan 0.000 0.550 376 D N 1.247 121.676 120.400 0.049 0.000 2.531 376 D HA 0.220 4.928 4.640 0.114 0.000 0.239 376 D C -0.413 175.920 176.300 0.055 0.000 1.144 376 D CA 1.116 55.117 54.000 0.002 0.000 0.869 376 D CB 0.614 41.412 40.800 -0.003 0.000 1.160 376 D HN 0.665 nan 8.370 nan 0.000 0.484 377 D N 1.038 121.429 120.400 -0.015 0.000 2.655 377 D HA 0.441 5.149 4.640 0.114 0.000 0.229 377 D C -0.160 176.129 176.300 -0.018 0.000 1.229 377 D CA -0.434 53.570 54.000 0.007 0.000 0.807 377 D CB 0.893 41.680 40.800 -0.022 0.000 1.514 377 D HN 0.303 nan 8.370 nan 0.000 0.444 378 M N -0.651 118.948 119.600 -0.002 0.000 7.319 378 M HA -0.235 4.313 4.480 0.114 0.000 0.154 378 M C -0.261 176.053 176.300 0.023 0.000 0.480 378 M CA 0.749 56.053 55.300 0.007 0.000 1.311 378 M CB -0.904 31.694 32.600 -0.004 0.000 0.421 378 M HN 0.577 nan 8.290 nan 0.000 0.241 379 E N 0.384 120.614 120.200 0.050 0.000 2.354 379 E HA 0.341 4.759 4.350 0.114 0.000 0.269 379 E C -0.904 175.721 176.600 0.041 0.000 1.036 379 E CA -0.603 55.831 56.400 0.055 0.000 0.876 379 E CB 1.324 31.069 29.700 0.076 0.000 1.009 379 E HN 0.497 nan 8.360 nan 0.000 0.416 380 C N 3.766 123.076 119.300 0.017 0.000 2.593 380 C HA 0.231 4.760 4.460 0.114 0.000 0.409 380 C C 1.389 176.348 174.990 -0.051 0.000 1.304 380 C CA 0.405 59.381 59.018 -0.069 0.000 2.007 380 C CB -0.432 27.250 27.740 -0.097 0.000 2.614 380 C HN 0.851 nan 8.230 nan 0.000 0.585 381 S N 2.570 118.181 115.700 -0.149 0.000 2.727 381 S HA 0.204 4.742 4.470 0.114 0.000 0.249 381 S C 0.203 174.713 174.600 -0.150 0.000 1.079 381 S CA -0.145 58.035 58.200 -0.033 0.000 0.912 381 S CB -0.265 62.940 63.200 0.007 0.000 0.861 381 S HN 0.887 nan 8.310 nan 0.000 0.484 382 H N 0.408 119.140 119.070 -0.563 0.000 2.548 382 H HA 0.542 5.166 4.556 0.113 0.000 0.331 382 H C -1.409 173.392 175.328 -0.880 0.000 1.093 382 H CA -0.206 55.479 56.048 -0.605 0.000 1.367 382 H CB 0.655 30.128 29.762 -0.482 0.000 1.455 382 H HN 0.282 nan 8.280 nan 0.000 0.519 383 Y N 1.142 121.164 120.300 -0.463 0.000 2.588 383 Y HA 0.361 4.979 4.550 0.114 0.000 0.343 383 Y C -0.309 175.189 175.900 -0.670 0.000 1.065 383 Y CA -0.961 56.815 58.100 -0.540 0.000 1.038 383 Y CB 2.313 40.279 38.460 -0.824 0.000 1.297 383 Y HN 0.497 nan 8.280 nan 0.000 0.467 384 M N 2.448 122.049 119.600 0.001 0.000 2.333 384 M HA 0.310 4.858 4.480 0.114 0.000 0.286 384 M C -1.775 174.691 176.300 0.277 0.000 1.113 384 M CA -0.628 54.748 55.300 0.127 0.000 0.959 384 M CB 1.690 34.344 32.600 0.090 0.000 1.776 384 M HN 0.691 nan 8.290 nan 0.000 0.492 385 K N 3.317 123.918 120.400 0.336 0.000 2.451 385 K HA 0.070 4.458 4.320 0.114 0.000 0.280 385 K C -0.275 176.466 176.600 0.235 0.000 1.020 385 K CA -0.037 56.414 56.287 0.274 0.000 1.008 385 K CB 0.483 33.141 32.500 0.262 0.000 0.917 385 K HN 0.750 nan 8.250 nan 0.000 0.478 386 N N 4.522 123.334 118.700 0.185 0.000 2.452 386 N HA -0.098 4.710 4.740 0.114 0.000 0.266 386 N C 0.685 176.308 175.510 0.189 0.000 1.209 386 N CA 0.264 53.419 53.050 0.176 0.000 0.929 386 N CB 0.268 38.824 38.487 0.114 0.000 1.063 386 N HN 0.568 nan 8.380 nan 0.000 0.472 387 F N 3.870 123.863 119.950 0.072 0.000 2.126 387 F HA -0.176 4.419 4.527 0.114 0.000 0.299 387 F C 1.647 177.475 175.800 0.046 0.000 1.096 387 F CA 1.493 59.529 58.000 0.061 0.000 1.255 387 F CB 0.206 39.241 39.000 0.057 0.000 0.997 387 F HN 0.529 nan 8.300 nan 0.000 0.479 388 D N -0.270 120.211 120.400 0.134 0.000 2.183 388 D HA -0.077 4.631 4.640 0.114 0.000 0.203 388 D C 0.837 177.129 176.300 -0.013 0.000 0.969 388 D CA 0.548 54.573 54.000 0.042 0.000 0.842 388 D CB -0.608 40.242 40.800 0.083 0.000 0.957 388 D HN 0.084 nan 8.370 nan 0.000 0.484 389 V N 0.581 120.500 119.914 0.008 0.000 2.788 389 V HA 0.352 4.541 4.120 0.114 0.000 0.307 389 V C 0.928 177.006 176.094 -0.026 0.000 1.069 389 V CA 0.387 62.687 62.300 -0.001 0.000 1.173 389 V CB 0.989 32.823 31.823 0.019 0.000 0.925 389 V HN 0.149 nan 8.190 nan 0.000 0.492 390 G N 3.715 112.506 108.800 -0.016 0.000 2.568 390 G HA2 0.298 4.327 3.960 0.114 0.000 0.293 390 G HA3 0.298 4.327 3.960 0.114 0.000 0.293 390 G C -0.639 174.275 174.900 0.023 0.000 1.347 390 G CA -0.659 44.440 45.100 -0.003 0.000 1.039 390 G HN 1.060 nan 8.290 nan 0.000 0.523 391 H N -0.846 118.202 119.070 -0.038 0.000 3.082 391 H HA 0.358 4.982 4.556 0.114 0.000 0.275 391 H C -0.332 174.985 175.328 -0.019 0.000 1.032 391 H CA -0.015 56.015 56.048 -0.030 0.000 1.477 391 H CB 0.143 29.885 29.762 -0.033 0.000 1.520 391 H HN 0.107 nan 8.280 nan 0.000 0.521 392 V N 8.421 128.069 119.914 -0.444 0.000 2.435 392 V HA 0.297 4.485 4.120 0.114 0.000 0.290 392 V C -1.924 173.876 176.094 -0.491 0.000 1.030 392 V CA -1.761 60.324 62.300 -0.359 0.000 0.881 392 V CB 1.386 33.111 31.823 -0.164 0.000 0.983 392 V HN 0.843 nan 8.190 nan 0.000 0.445 393 P HA 0.533 nan 4.420 nan 0.000 0.281 393 P C -0.909 176.325 177.300 -0.110 0.000 1.252 393 P CA -0.112 62.863 63.100 -0.208 0.000 0.778 393 P CB 0.630 32.278 31.700 -0.086 0.000 0.895 394 I N 3.150 123.678 120.570 -0.070 0.000 2.569 394 I HA 0.346 4.584 4.170 0.114 0.000 0.290 394 I C 1.015 177.127 176.117 -0.009 0.000 1.088 394 I CA -0.658 60.621 61.300 -0.035 0.000 1.047 394 I CB 2.836 40.817 38.000 -0.031 0.000 1.237 394 I HN 0.244 nan 8.210 nan 0.000 0.421 395 R N 3.432 123.930 120.500 -0.003 0.000 2.206 395 R HA 0.308 4.716 4.340 0.114 0.000 0.198 395 R C 0.096 176.402 176.300 0.010 0.000 0.986 395 R CA 0.042 56.146 56.100 0.005 0.000 1.029 395 R CB 0.213 30.515 30.300 0.004 0.000 0.966 395 R HN 0.448 nan 8.270 nan 0.000 0.487 396 L N 3.004 124.233 121.223 0.010 0.000 2.698 396 L HA 0.001 4.409 4.340 0.114 0.000 0.272 396 L C -1.694 175.191 176.870 0.025 0.000 1.154 396 L CA -1.082 53.767 54.840 0.015 0.000 0.964 396 L CB 0.147 42.215 42.059 0.014 0.000 1.272 396 L HN -0.078 nan 8.230 nan 0.000 0.483 397 P HA -0.270 nan 4.420 nan 0.000 0.209 397 P C 1.342 178.678 177.300 0.060 0.000 1.080 397 P CA 1.748 64.869 63.100 0.034 0.000 0.971 397 P CB 0.077 31.787 31.700 0.017 0.000 0.768 398 R N -1.234 119.297 120.500 0.052 0.000 2.103 398 R HA -0.119 4.290 4.340 0.114 0.000 0.242 398 R C 2.335 178.699 176.300 0.107 0.000 1.142 398 R CA 2.087 58.236 56.100 0.081 0.000 0.960 398 R CB -1.659 28.678 30.300 0.062 0.000 0.858 398 R HN 0.296 nan 8.270 nan 0.000 0.439 399 T N 1.105 115.701 114.554 0.070 0.000 2.737 399 T HA -0.166 4.252 4.350 0.114 0.000 0.265 399 T C 1.725 176.453 174.700 0.047 0.000 1.038 399 T CA 1.363 63.496 62.100 0.055 0.000 1.144 399 T CB -0.101 68.787 68.868 0.034 0.000 0.866 399 T HN 0.309 nan 8.240 nan 0.000 0.434 400 K N 0.375 120.804 120.400 0.048 0.000 2.009 400 K HA -0.236 4.152 4.320 0.114 0.000 0.210 400 K C 2.345 178.970 176.600 0.043 0.000 1.049 400 K CA 1.523 57.832 56.287 0.037 0.000 0.929 400 K CB -0.336 32.189 32.500 0.042 0.000 0.714 400 K HN 0.461 nan 8.250 nan 0.000 0.440 401 H N 0.634 119.701 119.070 -0.004 0.000 2.387 401 H HA -0.138 4.486 4.556 0.114 0.000 0.299 401 H C 2.117 177.430 175.328 -0.025 0.000 1.090 401 H CA 1.575 57.615 56.048 -0.013 0.000 1.332 401 H CB 0.087 29.846 29.762 -0.006 0.000 1.386 401 H HN 0.261 nan 8.280 nan 0.000 0.516 402 L N 0.827 122.042 121.223 -0.014 0.000 2.056 402 L HA -0.104 4.304 4.340 0.114 0.000 0.207 402 L C 2.489 179.276 176.870 -0.140 0.000 1.078 402 L CA 1.157 55.947 54.840 -0.083 0.000 0.749 402 L CB -0.890 41.187 42.059 0.030 0.000 0.901 402 L HN 0.271 nan 8.230 nan 0.000 0.433 403 L N -0.018 121.160 121.223 -0.074 0.000 2.131 403 L HA -0.175 4.233 4.340 0.114 0.000 0.210 403 L C 2.113 178.922 176.870 -0.101 0.000 1.092 403 L CA 1.620 56.426 54.840 -0.058 0.000 0.759 403 L CB -1.173 40.874 42.059 -0.021 0.000 0.903 403 L HN 0.359 nan 8.230 nan 0.000 0.435 404 N N -0.661 117.949 118.700 -0.151 0.000 2.142 404 N HA -0.115 4.693 4.740 0.114 0.000 0.186 404 N C 1.918 177.284 175.510 -0.240 0.000 1.023 404 N CA 1.589 54.537 53.050 -0.169 0.000 0.852 404 N CB -0.433 37.951 38.487 -0.172 0.000 0.998 404 N HN 0.268 nan 8.380 nan 0.000 0.424 405 V N 1.797 121.503 119.914 -0.347 0.000 2.287 405 V HA -0.186 4.003 4.120 0.114 0.000 0.248 405 V C 2.230 178.105 176.094 -0.365 0.000 1.053 405 V CA 1.244 63.322 62.300 -0.371 0.000 1.027 405 V CB -0.406 31.184 31.823 -0.387 0.000 0.646 405 V HN 0.242 nan 8.190 nan 0.000 0.447 406 I N 0.388 120.793 120.570 -0.275 0.000 2.226 406 I HA -0.221 4.017 4.170 0.114 0.000 0.245 406 I C 2.344 178.386 176.117 -0.126 0.000 1.100 406 I CA 1.426 62.608 61.300 -0.196 0.000 1.374 406 I CB -0.537 37.415 38.000 -0.080 0.000 1.057 406 I HN 0.377 nan 8.210 nan 0.000 0.413 407 N N 0.791 119.426 118.700 -0.109 0.000 2.188 407 N HA -0.158 4.650 4.740 0.114 0.000 0.184 407 N C 1.737 177.169 175.510 -0.131 0.000 1.018 407 N CA 1.266 54.269 53.050 -0.077 0.000 0.858 407 N CB -0.197 38.256 38.487 -0.057 0.000 0.989 407 N HN 0.479 nan 8.380 nan 0.000 0.426 408 E N 0.491 120.576 120.200 -0.192 0.000 2.046 408 E HA 0.001 4.419 4.350 0.114 0.000 0.190 408 E C 1.266 177.700 176.600 -0.278 0.000 0.982 408 E CA 0.727 57.002 56.400 -0.209 0.000 0.800 408 E CB 0.055 29.626 29.700 -0.215 0.000 0.756 408 E HN 0.375 nan 8.360 nan 0.000 0.449 409 N N -0.682 117.730 118.700 -0.480 0.000 2.409 409 N HA 0.032 4.840 4.740 0.114 0.000 0.174 409 N C 1.060 176.145 175.510 -0.709 0.000 1.037 409 N CA 0.775 53.382 53.050 -0.738 0.000 0.898 409 N CB 0.366 38.116 38.487 -1.228 0.000 1.010 409 N HN 0.155 nan 8.380 nan 0.000 0.445 410 F N -0.161 119.771 119.950 -0.030 0.000 2.789 410 F HA 0.309 4.904 4.527 0.113 0.000 0.320 410 F C 1.790 177.647 175.800 0.095 0.000 1.079 410 F CA -0.076 57.973 58.000 0.081 0.000 1.205 410 F CB 0.396 39.485 39.000 0.149 0.000 1.046 410 F HN -0.043 nan 8.300 nan 0.000 0.586 411 G N 1.801 110.686 108.800 0.141 0.000 2.622 411 G HA2 -0.427 3.601 3.960 0.114 0.000 0.307 411 G HA3 -0.427 3.601 3.960 0.114 0.000 0.307 411 G C 0.913 175.933 174.900 0.200 0.000 1.226 411 G CA 1.009 46.156 45.100 0.079 0.000 0.997 411 G HN 0.434 nan 8.290 nan 0.000 0.551 412 T N -0.705 113.981 114.554 0.221 0.000 3.223 412 T HA 0.645 5.063 4.350 0.114 0.000 0.259 412 T C 0.770 175.652 174.700 0.303 0.000 1.015 412 T CA 0.148 62.432 62.100 0.307 0.000 0.908 412 T CB -0.174 68.967 68.868 0.456 0.000 1.054 412 T HN 0.542 nan 8.240 nan 0.000 0.567 413 L N 1.890 123.309 121.223 0.328 0.000 2.334 413 L HA 0.703 5.112 4.340 0.114 0.000 0.277 413 L C 0.915 177.976 176.870 0.319 0.000 1.075 413 L CA -1.205 53.818 54.840 0.305 0.000 0.804 413 L CB 0.923 43.182 42.059 0.335 0.000 1.174 413 L HN 0.255 nan 8.230 nan 0.000 0.438 414 A N 2.892 125.818 122.820 0.177 0.000 2.425 414 A HA 0.541 4.930 4.320 0.114 0.000 0.242 414 A C -0.562 177.022 177.584 0.000 0.000 1.077 414 A CA 0.109 52.139 52.037 -0.011 0.000 0.781 414 A CB 0.096 18.980 19.000 -0.194 0.000 1.020 414 A HN 0.602 nan 8.150 nan 0.000 0.494 415 F N -0.792 118.962 119.950 -0.328 0.000 2.754 415 F HA 0.715 5.310 4.527 0.113 0.000 0.320 415 F C -0.335 175.122 175.800 -0.571 0.000 1.156 415 F CA -1.233 56.404 58.000 -0.604 0.000 0.950 415 F CB 0.545 38.871 39.000 -1.124 0.000 1.388 415 F HN 0.885 nan 8.300 nan 0.000 0.485 416 C N -0.475 118.588 119.300 -0.395 0.000 3.154 416 C HA 0.596 5.124 4.460 0.114 0.000 0.312 416 C C 1.292 176.339 174.990 0.095 0.000 1.349 416 C CA -0.894 57.960 59.018 -0.273 0.000 1.518 416 C CB 1.989 29.348 27.740 -0.636 0.000 1.934 416 C HN 1.067 nan 8.230 nan 0.000 0.462 417 R N 0.240 120.852 120.500 0.188 0.000 2.117 417 R HA -0.123 4.285 4.340 0.114 0.000 0.243 417 R C 2.320 178.766 176.300 0.244 0.000 1.143 417 R CA 1.862 58.132 56.100 0.282 0.000 0.968 417 R CB -0.262 30.244 30.300 0.344 0.000 0.863 417 R HN 0.722 nan 8.270 nan 0.000 0.444 418 R N -0.427 120.169 120.500 0.159 0.000 2.081 418 R HA -0.154 4.254 4.340 0.114 0.000 0.235 418 R C 1.864 178.385 176.300 0.369 0.000 1.131 418 R CA 1.351 57.581 56.100 0.218 0.000 0.960 418 R CB -0.169 30.228 30.300 0.161 0.000 0.856 418 R HN 0.294 nan 8.270 nan 0.000 0.436 419 W N 0.759 122.128 121.300 0.116 0.000 2.468 419 W HA -0.031 4.697 4.660 0.113 0.000 0.262 419 W C 1.702 178.320 176.519 0.165 0.000 1.241 419 W CA 0.547 57.985 57.345 0.155 0.000 1.232 419 W CB -0.466 29.079 29.460 0.141 0.000 1.124 419 W HN 0.121 nan 8.180 nan 0.000 0.597 420 L N -0.700 120.688 121.223 0.276 0.000 2.168 420 L HA -0.101 4.308 4.340 0.114 0.000 0.203 420 L C 2.124 179.038 176.870 0.074 0.000 1.078 420 L CA 0.866 55.720 54.840 0.023 0.000 0.780 420 L CB -0.704 41.092 42.059 -0.440 0.000 0.939 420 L HN -0.222 nan 8.230 nan 0.000 0.451 421 D N 0.843 121.355 120.400 0.186 0.000 2.106 421 D HA -0.226 4.482 4.640 0.114 0.000 0.191 421 D C 2.120 178.515 176.300 0.157 0.000 0.997 421 D CA 1.564 55.696 54.000 0.219 0.000 0.834 421 D CB -0.291 40.644 40.800 0.226 0.000 0.956 421 D HN 0.371 nan 8.370 nan 0.000 0.448 422 R N 0.883 121.479 120.500 0.160 0.000 2.193 422 R HA -0.049 4.359 4.340 0.114 0.000 0.229 422 R C 1.988 178.330 176.300 0.069 0.000 1.110 422 R CA 0.801 56.967 56.100 0.111 0.000 0.988 422 R CB -0.640 29.726 30.300 0.110 0.000 0.871 422 R HN 0.224 nan 8.270 nan 0.000 0.458 423 L N 0.628 121.892 121.223 0.068 0.000 2.599 423 L HA 0.208 4.616 4.340 0.114 0.000 0.230 423 L C 1.121 178.013 176.870 0.036 0.000 1.141 423 L CA 0.639 55.491 54.840 0.021 0.000 0.877 423 L CB 0.139 42.187 42.059 -0.019 0.000 1.009 423 L HN 0.699 nan 8.230 nan 0.000 0.447 424 G N -0.899 107.940 108.800 0.066 0.000 2.199 424 G HA2 -0.224 3.805 3.960 0.114 0.000 0.254 424 G HA3 -0.224 3.805 3.960 0.114 0.000 0.254 424 G C 0.231 175.195 174.900 0.106 0.000 0.982 424 G CA -0.290 44.854 45.100 0.074 0.000 0.632 424 G HN 0.285 nan 8.290 nan 0.000 0.529 425 E N 0.710 120.981 120.200 0.118 0.000 2.415 425 E HA 0.524 4.942 4.350 0.114 0.000 0.262 425 E C 0.171 176.962 176.600 0.318 0.000 1.038 425 E CA 0.596 57.103 56.400 0.178 0.000 0.921 425 E CB 1.444 31.160 29.700 0.026 0.000 0.950 425 E HN 0.262 nan 8.360 nan 0.000 0.438 426 S N 1.440 117.347 115.700 0.346 0.000 2.564 426 S HA 0.226 4.764 4.470 0.114 0.000 0.274 426 S C -1.493 173.193 174.600 0.144 0.000 1.124 426 S CA -0.825 57.520 58.200 0.241 0.000 0.869 426 S CB 0.700 63.967 63.200 0.112 0.000 1.105 426 S HN 0.375 nan 8.310 nan 0.000 0.472 427 K N 2.295 122.641 120.400 -0.090 0.000 5.095 427 K HA -0.202 4.186 4.320 0.114 0.000 0.311 427 K C -0.519 176.029 176.600 -0.086 0.000 0.785 427 K CA 1.102 57.291 56.287 -0.163 0.000 0.935 427 K CB -1.645 30.820 32.500 -0.057 0.000 1.912 427 K HN 0.796 nan 8.250 nan 0.000 0.396 428 Y N -2.669 117.652 120.300 0.036 0.000 2.610 428 Y HA 0.288 4.907 4.550 0.114 0.000 0.254 428 Y C 1.331 177.241 175.900 0.016 0.000 1.110 428 Y CA -0.630 57.490 58.100 0.034 0.000 1.238 428 Y CB -0.324 38.166 38.460 0.051 0.000 1.322 428 Y HN 0.135 nan 8.280 nan 0.000 0.547 429 L N -0.329 120.819 121.223 -0.125 0.000 2.079 429 L HA -0.188 4.220 4.340 0.114 0.000 0.210 429 L C 2.392 179.281 176.870 0.033 0.000 1.081 429 L CA 1.852 56.688 54.840 -0.007 0.000 0.752 429 L CB -0.403 41.609 42.059 -0.078 0.000 0.896 429 L HN 0.343 nan 8.230 nan 0.000 0.433 430 M N 0.227 119.838 119.600 0.018 0.000 2.132 430 M HA -0.092 4.456 4.480 0.114 0.000 0.263 430 M C 2.326 178.652 176.300 0.043 0.000 1.065 430 M CA 1.986 57.301 55.300 0.026 0.000 1.122 430 M CB -0.541 32.068 32.600 0.016 0.000 1.365 430 M HN 0.200 nan 8.290 nan 0.000 0.411 431 A N -0.549 122.312 122.820 0.069 0.000 1.930 431 A HA -0.106 4.282 4.320 0.114 0.000 0.217 431 A C 2.090 179.711 177.584 0.062 0.000 1.175 431 A CA 1.533 53.613 52.037 0.073 0.000 0.627 431 A CB -1.054 18.008 19.000 0.104 0.000 0.815 431 A HN 0.511 nan 8.150 nan 0.000 0.443 432 L N 0.078 121.346 121.223 0.075 0.000 2.046 432 L HA -0.114 4.294 4.340 0.114 0.000 0.208 432 L C 2.254 179.120 176.870 -0.006 0.000 1.077 432 L CA 2.551 57.396 54.840 0.009 0.000 0.747 432 L CB -0.595 41.442 42.059 -0.037 0.000 0.896 432 L HN 0.452 nan 8.230 nan 0.000 0.432 433 K N -0.880 119.532 120.400 0.019 0.000 2.147 433 K HA -0.179 4.209 4.320 0.114 0.000 0.205 433 K C 1.819 178.438 176.600 0.030 0.000 1.049 433 K CA 1.352 57.658 56.287 0.033 0.000 0.936 433 K CB -0.016 32.506 32.500 0.036 0.000 0.722 433 K HN 0.425 nan 8.250 nan 0.000 0.446 434 N N 1.017 119.734 118.700 0.028 0.000 2.080 434 N HA -0.145 4.663 4.740 0.114 0.000 0.189 434 N C 1.872 177.397 175.510 0.025 0.000 1.036 434 N CA 1.141 54.206 53.050 0.024 0.000 0.846 434 N CB -0.349 38.153 38.487 0.024 0.000 1.015 434 N HN 0.174 nan 8.380 nan 0.000 0.423 435 L N 0.359 121.601 121.223 0.031 0.000 2.079 435 L HA -0.188 4.220 4.340 0.114 0.000 0.210 435 L C 2.463 179.360 176.870 0.045 0.000 1.081 435 L CA 0.819 55.682 54.840 0.038 0.000 0.752 435 L CB -0.464 41.627 42.059 0.053 0.000 0.896 435 L HN 0.221 nan 8.230 nan 0.000 0.433 436 C N -0.274 119.054 119.300 0.047 0.000 2.462 436 C HA -0.151 4.377 4.460 0.114 0.000 0.278 436 C C 2.511 177.520 174.990 0.031 0.000 1.253 436 C CA 0.562 59.611 59.018 0.053 0.000 1.713 436 C CB -0.694 27.090 27.740 0.074 0.000 2.049 436 C HN 0.554 nan 8.230 nan 0.000 0.477 437 D N 0.879 121.294 120.400 0.026 0.000 2.104 437 D HA -0.106 4.602 4.640 0.114 0.000 0.194 437 D C 1.928 178.235 176.300 0.011 0.000 0.994 437 D CA 1.128 55.137 54.000 0.015 0.000 0.830 437 D CB -0.566 40.242 40.800 0.014 0.000 0.959 437 D HN 0.443 nan 8.370 nan 0.000 0.452 438 L N 0.047 121.277 121.223 0.012 0.000 2.551 438 L HA -0.088 4.320 4.340 0.114 0.000 0.230 438 L C 1.591 178.466 176.870 0.008 0.000 1.163 438 L CA 0.791 55.635 54.840 0.007 0.000 0.826 438 L CB -0.548 41.513 42.059 0.003 0.000 0.943 438 L HN 0.197 nan 8.230 nan 0.000 0.452 439 G N -0.256 108.553 108.800 0.015 0.000 2.148 439 G HA2 -0.316 3.712 3.960 0.114 0.000 0.254 439 G HA3 -0.316 3.712 3.960 0.114 0.000 0.254 439 G C 0.745 175.662 174.900 0.029 0.000 0.981 439 G CA 0.550 45.660 45.100 0.017 0.000 0.670 439 G HN 0.425 nan 8.290 nan 0.000 0.528 440 I N -0.718 119.874 120.570 0.036 0.000 2.480 440 I HA 0.121 4.359 4.170 0.114 0.000 0.251 440 I C 0.968 177.139 176.117 0.089 0.000 1.124 440 I CA 0.784 62.114 61.300 0.050 0.000 1.444 440 I CB 0.169 38.191 38.000 0.037 0.000 1.098 440 I HN 0.082 nan 8.210 nan 0.000 0.428 441 V N 1.058 121.031 119.914 0.099 0.000 2.680 441 V HA 0.330 4.518 4.120 0.114 0.000 0.309 441 V C -1.004 175.154 176.094 0.106 0.000 1.052 441 V CA -0.846 61.542 62.300 0.146 0.000 0.908 441 V CB 2.131 34.066 31.823 0.187 0.000 1.001 441 V HN 0.037 nan 8.190 nan 0.000 0.431 442 D N 4.852 125.312 120.400 0.100 0.000 2.256 442 D HA 0.437 5.146 4.640 0.114 0.000 0.246 442 D C -2.691 173.517 176.300 -0.154 0.000 1.042 442 D CA -1.169 52.787 54.000 -0.074 0.000 0.841 442 D CB 2.739 43.429 40.800 -0.183 0.000 1.223 442 D HN 0.300 nan 8.370 nan 0.000 0.470 443 P HA 0.256 nan 4.420 nan 0.000 0.288 443 P C -1.137 175.783 177.300 -0.634 0.000 1.267 443 P CA -0.463 62.457 63.100 -0.300 0.000 0.815 443 P CB 0.754 32.399 31.700 -0.092 0.000 0.989 444 Y N 3.090 123.161 120.300 -0.382 0.000 2.787 444 Y HA 0.279 4.898 4.550 0.114 0.000 0.352 444 Y C -1.761 173.955 175.900 -0.305 0.000 1.027 444 Y CA -2.258 55.669 58.100 -0.289 0.000 1.219 444 Y CB 1.062 39.300 38.460 -0.370 0.000 1.110 444 Y HN 0.295 nan 8.280 nan 0.000 0.614 445 P HA 0.111 nan 4.420 nan 0.000 0.271 445 P C -2.715 174.528 177.300 -0.094 0.000 1.244 445 P CA -1.561 61.462 63.100 -0.130 0.000 0.793 445 P CB 0.700 32.342 31.700 -0.096 0.000 0.984 446 P HA 0.214 nan 4.420 nan 0.000 0.275 446 P C -0.644 176.565 177.300 -0.151 0.000 1.227 446 P CA 0.366 63.407 63.100 -0.098 0.000 0.781 446 P CB 0.307 31.991 31.700 -0.026 0.000 0.906 447 L N 3.646 124.733 121.223 -0.226 0.000 2.277 447 L HA 0.421 4.829 4.340 0.114 0.000 0.284 447 L C -0.533 176.127 176.870 -0.351 0.000 1.028 447 L CA -0.482 54.178 54.840 -0.300 0.000 0.835 447 L CB 0.510 42.346 42.059 -0.371 0.000 1.215 447 L HN 0.345 nan 8.230 nan 0.000 0.425 448 c N 0.867 119.198 118.600 -0.448 0.000 2.456 448 c HA 0.473 5.111 4.570 0.114 0.000 0.325 448 c C 0.311 174.020 174.090 -0.635 0.000 1.217 448 c CA -0.909 55.137 56.329 -0.471 0.000 1.687 448 c CB 1.852 44.126 42.510 -0.393 0.000 2.270 448 c HN 0.661 nan 8.230 nan 0.000 0.499 449 D N 0.723 120.910 120.400 -0.354 0.000 2.423 449 D HA 0.289 4.997 4.640 0.114 0.000 0.255 449 D C 0.317 176.563 176.300 -0.089 0.000 1.174 449 D CA -0.293 53.588 54.000 -0.198 0.000 1.008 449 D CB 0.715 41.432 40.800 -0.138 0.000 1.101 449 D HN 0.287 nan 8.370 nan 0.000 0.516 450 I N 1.101 121.694 120.570 0.039 0.000 3.110 450 I HA -0.180 4.058 4.170 0.114 0.000 0.305 450 I C 1.254 177.353 176.117 -0.030 0.000 1.232 450 I CA 0.646 61.981 61.300 0.059 0.000 1.431 450 I CB -0.469 37.546 38.000 0.025 0.000 1.320 450 I HN 0.434 nan 8.210 nan 0.000 0.583 451 K N 3.201 123.588 120.400 -0.021 0.000 2.414 451 K HA 0.236 4.625 4.320 0.114 0.000 0.272 451 K C 1.043 177.580 176.600 -0.105 0.000 0.993 451 K CA 0.758 57.003 56.287 -0.070 0.000 0.964 451 K CB 0.322 32.796 32.500 -0.043 0.000 0.925 451 K HN 0.849 nan 8.250 nan 0.000 0.487 452 G N 1.680 110.376 108.800 -0.172 0.000 2.284 452 G HA2 -0.331 3.697 3.960 0.114 0.000 0.247 452 G HA3 -0.331 3.697 3.960 0.114 0.000 0.247 452 G C 0.066 174.711 174.900 -0.426 0.000 1.012 452 G CA 0.419 45.385 45.100 -0.225 0.000 0.618 452 G HN 0.942 nan 8.290 nan 0.000 0.521 453 S N -0.108 115.381 115.700 -0.352 0.000 2.614 453 S HA 0.725 5.263 4.470 0.114 0.000 0.265 453 S C -0.233 174.014 174.600 -0.589 0.000 1.303 453 S CA -0.349 57.621 58.200 -0.384 0.000 1.000 453 S CB 1.239 64.330 63.200 -0.182 0.000 0.935 453 S HN 0.557 nan 8.310 nan 0.000 0.551 454 Y N -0.173 120.024 120.300 -0.172 0.000 2.509 454 Y HA 0.660 5.278 4.550 0.114 0.000 0.341 454 Y C 0.729 176.505 175.900 -0.206 0.000 1.038 454 Y CA -0.614 57.364 58.100 -0.202 0.000 1.089 454 Y CB 2.363 40.698 38.460 -0.209 0.000 1.241 454 Y HN 0.980 nan 8.280 nan 0.000 0.468 455 T N -0.715 113.797 114.554 -0.069 0.000 2.900 455 T HA 0.941 5.360 4.350 0.114 0.000 0.303 455 T C -1.125 173.493 174.700 -0.136 0.000 1.142 455 T CA -0.775 61.274 62.100 -0.086 0.000 1.007 455 T CB 1.787 70.609 68.868 -0.078 0.000 1.156 455 T HN 0.988 nan 8.240 nan 0.000 0.490 456 A N 1.592 124.335 122.820 -0.128 0.000 2.498 456 A HA 0.875 5.263 4.320 0.114 0.000 0.298 456 A C -0.945 176.455 177.584 -0.307 0.000 1.075 456 A CA -0.848 51.041 52.037 -0.247 0.000 0.714 456 A CB 2.165 21.018 19.000 -0.245 0.000 1.299 456 A HN 1.095 nan 8.150 nan 0.000 0.407 457 Q N 0.361 119.809 119.800 -0.586 0.000 2.416 457 Q HA 0.753 5.162 4.340 0.114 0.000 0.281 457 Q C -2.319 173.057 176.000 -1.040 0.000 1.067 457 Q CA -0.510 54.816 55.803 -0.794 0.000 0.809 457 Q CB 1.848 30.052 28.738 -0.889 0.000 1.418 457 Q HN 0.626 nan 8.270 nan 0.000 0.411 458 F N 1.000 120.671 119.950 -0.465 0.000 2.588 458 F HA 0.426 5.022 4.527 0.114 0.000 0.318 458 F C -0.549 175.053 175.800 -0.330 0.000 1.155 458 F CA -0.475 57.305 58.000 -0.368 0.000 0.967 458 F CB 2.351 41.179 39.000 -0.286 0.000 1.236 458 F HN 0.615 nan 8.300 nan 0.000 0.455 459 E N 2.313 122.449 120.200 -0.107 0.000 2.367 459 E HA 0.555 4.973 4.350 0.114 0.000 0.273 459 E C -1.702 174.807 176.600 -0.152 0.000 0.903 459 E CA -0.654 55.681 56.400 -0.108 0.000 0.764 459 E CB 1.845 31.484 29.700 -0.102 0.000 1.252 459 E HN 0.608 nan 8.360 nan 0.000 0.446 460 H N 0.305 119.390 119.070 0.025 0.000 3.037 460 H HA 0.356 4.981 4.556 0.115 0.000 0.355 460 H C -1.186 174.100 175.328 -0.070 0.000 1.263 460 H CA -0.521 55.515 56.048 -0.019 0.000 1.129 460 H CB 2.238 31.987 29.762 -0.023 0.000 1.861 460 H HN 0.417 nan 8.280 nan 0.000 0.546 461 T N 3.449 118.046 114.554 0.072 0.000 2.797 461 T HA 0.553 4.971 4.350 0.114 0.000 0.279 461 T C 0.474 175.124 174.700 -0.084 0.000 0.991 461 T CA -0.685 61.403 62.100 -0.019 0.000 0.979 461 T CB 0.492 69.355 68.868 -0.008 0.000 0.943 461 T HN 0.455 nan 8.240 nan 0.000 0.444 462 I N 0.785 121.293 120.570 -0.103 0.000 2.689 462 I HA 0.682 4.920 4.170 0.114 0.000 0.299 462 I C -1.412 174.580 176.117 -0.209 0.000 1.059 462 I CA -1.468 59.737 61.300 -0.159 0.000 1.055 462 I CB 1.704 39.634 38.000 -0.117 0.000 1.243 462 I HN 0.438 nan 8.210 nan 0.000 0.425 463 L N 5.932 126.968 121.223 -0.311 0.000 2.296 463 L HA 0.457 4.865 4.340 0.114 0.000 0.286 463 L C -0.328 176.357 176.870 -0.310 0.000 1.023 463 L CA -0.660 53.929 54.840 -0.418 0.000 0.812 463 L CB 1.707 43.340 42.059 -0.710 0.000 1.223 463 L HN 0.559 nan 8.230 nan 0.000 0.421 464 L N 4.764 125.896 121.223 -0.152 0.000 2.512 464 L HA 0.351 4.759 4.340 0.114 0.000 0.247 464 L C 0.365 177.216 176.870 -0.032 0.000 1.204 464 L CA -0.226 54.639 54.840 0.041 0.000 1.153 464 L CB -0.305 41.835 42.059 0.135 0.000 1.415 464 L HN 0.620 nan 8.230 nan 0.000 0.406 465 R N 1.528 121.906 120.500 -0.205 0.000 2.539 465 R HA 0.166 4.575 4.340 0.114 0.000 0.275 465 R C -1.399 174.904 176.300 0.006 0.000 1.077 465 R CA -1.670 54.284 56.100 -0.243 0.000 1.097 465 R CB 0.447 30.410 30.300 -0.562 0.000 1.018 465 R HN 0.083 nan 8.270 nan 0.000 0.483 466 P HA -0.270 nan 4.420 nan 0.000 0.218 466 P C 1.301 178.577 177.300 -0.040 0.000 1.152 466 P CA 1.861 64.958 63.100 -0.004 0.000 0.857 466 P CB 0.177 31.907 31.700 0.050 0.000 0.787 467 T N -4.564 109.978 114.554 -0.020 0.000 2.939 467 T HA 0.029 4.447 4.350 0.114 0.000 0.254 467 T C 0.948 175.630 174.700 -0.030 0.000 1.041 467 T CA 0.832 62.895 62.100 -0.062 0.000 1.142 467 T CB -1.015 67.814 68.868 -0.065 0.000 0.874 467 T HN 0.280 nan 8.240 nan 0.000 0.452 468 C N -0.067 119.200 119.300 -0.054 0.000 3.318 468 C HA 0.768 5.297 4.460 0.114 0.000 0.322 468 C C -0.830 173.808 174.990 -0.587 0.000 1.398 468 C CA -1.756 57.069 59.018 -0.322 0.000 1.339 468 C CB 1.277 28.838 27.740 -0.298 0.000 1.668 468 C HN 0.599 nan 8.230 nan 0.000 0.462 469 K N 1.074 120.841 120.400 -1.055 0.000 2.227 469 K HA 0.460 4.848 4.320 0.114 0.000 0.280 469 K C -0.472 175.844 176.600 -0.472 0.000 1.041 469 K CA 0.239 56.045 56.287 -0.802 0.000 0.905 469 K CB 0.701 32.662 32.500 -0.898 0.000 1.068 469 K HN 0.862 nan 8.250 nan 0.000 0.470 470 E N 3.810 123.780 120.200 -0.383 0.000 2.165 470 E HA 0.179 4.597 4.350 0.114 0.000 0.266 470 E C -1.152 175.275 176.600 -0.288 0.000 0.889 470 E CA -0.808 55.395 56.400 -0.328 0.000 0.756 470 E CB 1.536 31.026 29.700 -0.349 0.000 1.131 470 E HN 0.368 nan 8.360 nan 0.000 0.411 471 V N 6.311 126.062 119.914 -0.272 0.000 2.096 471 V HA -0.005 4.183 4.120 0.114 0.000 0.259 471 V C 1.366 177.297 176.094 -0.271 0.000 1.420 471 V CA 0.002 62.127 62.300 -0.291 0.000 1.336 471 V CB 0.344 31.954 31.823 -0.354 0.000 1.394 471 V HN 0.673 nan 8.190 nan 0.000 0.494 472 V N 3.963 123.746 119.914 -0.219 0.000 2.546 472 V HA -0.196 3.992 4.120 0.114 0.000 0.254 472 V C 2.141 178.163 176.094 -0.121 0.000 1.076 472 V CA 2.767 64.976 62.300 -0.151 0.000 1.087 472 V CB 0.214 31.967 31.823 -0.117 0.000 0.674 472 V HN 0.937 nan 8.190 nan 0.000 0.470 473 S N -0.879 114.736 115.700 -0.142 0.000 2.597 473 S HA 0.249 4.787 4.470 0.114 0.000 0.224 473 S C 0.812 175.327 174.600 -0.143 0.000 0.955 473 S CA -0.402 57.743 58.200 -0.092 0.000 0.933 473 S CB -0.141 63.041 63.200 -0.030 0.000 0.788 473 S HN 0.569 nan 8.310 nan 0.000 0.488 474 R N 1.356 121.660 120.500 -0.327 0.000 2.694 474 R HA 0.595 5.003 4.340 0.114 0.000 0.268 474 R C 0.478 176.656 176.300 -0.204 0.000 1.061 474 R CA 0.952 56.827 56.100 -0.375 0.000 1.133 474 R CB 0.088 30.157 30.300 -0.387 0.000 1.020 474 R HN 0.375 nan 8.270 nan 0.000 0.475 475 G N 0.676 109.355 108.800 -0.201 0.000 2.749 475 G HA2 0.147 4.175 3.960 0.114 0.000 0.300 475 G HA3 0.147 4.175 3.960 0.114 0.000 0.300 475 G C -0.654 174.180 174.900 -0.109 0.000 1.352 475 G CA -0.442 44.575 45.100 -0.139 0.000 0.789 475 G HN 0.540 nan 8.290 nan 0.000 0.509 476 D N 0.189 120.549 120.400 -0.066 0.000 2.123 476 D HA -0.094 4.614 4.640 0.114 0.000 0.196 476 D C 2.099 178.377 176.300 -0.035 0.000 0.992 476 D CA 1.959 55.935 54.000 -0.041 0.000 0.833 476 D CB -0.024 40.765 40.800 -0.018 0.000 0.954 476 D HN 0.508 nan 8.370 nan 0.000 0.455 477 D N -0.594 119.780 120.400 -0.043 0.000 2.084 477 D HA -0.111 4.597 4.640 0.114 0.000 0.196 477 D C 1.033 177.404 176.300 0.117 0.000 0.985 477 D CA 1.254 55.266 54.000 0.021 0.000 0.826 477 D CB -0.424 40.397 40.800 0.035 0.000 0.978 477 D HN 0.444 nan 8.370 nan 0.000 0.456 478 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 478 Y HA 0.000 4.618 4.550 0.114 0.000 0.201 478 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 478 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758