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 1bn5_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXEEKKALD 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 0.000 176.560 176.600 -0.067 0.000 0.988 110 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 110 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 111 V N 1.174 121.058 119.914 -0.051 0.000 2.973 111 V HA 0.626 4.751 4.120 0.009 0.000 0.314 111 V C 0.455 176.526 176.094 -0.037 0.000 1.066 111 V CA -0.670 61.599 62.300 -0.050 0.000 1.021 111 V CB 1.597 33.399 31.823 -0.035 0.000 1.076 111 V HN 0.878 nan 8.190 nan 0.000 0.462 112 Q N 1.965 121.748 119.800 -0.029 0.000 2.373 112 Q HA 0.297 4.642 4.340 0.009 0.000 0.255 112 Q C 0.170 176.160 176.000 -0.017 0.000 0.980 112 Q CA 0.199 55.992 55.803 -0.018 0.000 0.882 112 Q CB 0.977 29.714 28.738 -0.001 0.000 1.249 112 Q HN 1.044 nan 8.270 nan 0.000 0.438 113 T N -0.526 114.013 114.554 -0.025 0.000 2.847 113 T HA 0.488 4.844 4.350 0.009 0.000 0.279 113 T C 0.961 175.646 174.700 -0.026 0.000 0.984 113 T CA -0.075 62.010 62.100 -0.026 0.000 0.988 113 T CB 0.564 69.411 68.868 -0.034 0.000 1.040 113 T HN 0.628 nan 8.240 nan 0.000 0.528 114 D N 1.416 121.809 120.400 -0.011 0.000 2.119 114 D HA 0.071 4.717 4.640 0.009 0.000 0.199 114 D C -1.169 175.135 176.300 0.007 0.000 0.987 114 D CA 0.881 54.891 54.000 0.016 0.000 0.858 114 D CB -2.273 nan 40.800 nan 0.000 1.008 114 D HN 0.765 nan 8.370 nan 0.000 0.450 115 P HA 0.313 nan 4.420 nan 0.000 0.271 115 P C -2.751 174.391 177.300 -0.263 0.000 1.233 115 P CA -1.090 61.908 63.100 -0.170 0.000 0.764 115 P CB 0.780 32.447 31.700 -0.056 0.000 0.825 116 P HA 0.068 nan 4.420 nan 0.000 0.271 116 P C 0.505 177.691 177.300 -0.190 0.000 1.216 116 P CA 0.179 63.136 63.100 -0.238 0.000 0.771 116 P CB 0.528 32.098 31.700 -0.218 0.000 0.864 117 S N 0.241 115.880 115.700 -0.102 0.000 2.661 117 S HA 0.105 4.580 4.470 0.009 0.000 0.275 117 S C 0.209 174.785 174.600 -0.040 0.000 1.075 117 S CA -0.188 57.969 58.200 -0.072 0.000 1.251 117 S CB -0.194 62.969 63.200 -0.063 0.000 1.167 117 S HN 0.124 nan 8.310 nan 0.000 0.648 118 V N 4.612 124.509 119.914 -0.029 0.000 2.432 118 V HA 0.412 4.538 4.120 0.009 0.000 0.271 118 V C -2.468 173.631 176.094 0.009 0.000 1.046 118 V CA -1.767 60.527 62.300 -0.010 0.000 0.945 118 V CB 0.498 32.315 31.823 -0.011 0.000 0.992 118 V HN 0.209 nan 8.190 nan 0.000 0.471 119 P HA 0.069 nan 4.420 nan 0.000 0.265 119 P C 1.064 178.415 177.300 0.084 0.000 1.187 119 P CA -0.116 63.006 63.100 0.036 0.000 0.766 119 P CB 0.504 32.221 31.700 0.029 0.000 0.820 120 I N 2.106 122.741 120.570 0.109 0.000 2.264 120 I HA -0.231 3.945 4.170 0.009 0.000 0.248 120 I C 2.276 178.624 176.117 0.384 0.000 1.111 120 I CA 1.591 63.029 61.300 0.229 0.000 1.382 120 I CB -1.991 36.092 38.000 0.137 0.000 1.060 120 I HN 0.478 nan 8.210 nan 0.000 0.418 121 C N -0.022 119.447 119.300 0.282 0.000 2.432 121 C HA -0.059 4.406 4.460 0.009 0.000 0.282 121 C C 2.003 177.138 174.990 0.242 0.000 1.388 121 C CA 0.191 59.441 59.018 0.386 0.000 1.777 121 C CB -1.171 26.723 27.740 0.256 0.000 1.882 121 C HN 0.383 nan 8.230 nan 0.000 0.520 122 D N 1.035 121.522 120.400 0.144 0.000 2.323 122 D HA 0.100 4.746 4.640 0.009 0.000 0.209 122 D C 2.055 178.366 176.300 0.018 0.000 0.973 122 D CA 0.667 54.707 54.000 0.066 0.000 0.874 122 D CB -0.206 40.615 40.800 0.036 0.000 0.930 122 D HN 0.548 nan 8.370 nan 0.000 0.521 123 L N -0.891 120.346 121.223 0.023 0.000 2.341 123 L HA -0.011 4.335 4.340 0.009 0.000 0.214 123 L C 0.092 176.703 176.870 -0.431 0.000 1.115 123 L CA 0.643 55.373 54.840 -0.183 0.000 0.820 123 L CB 0.084 42.027 42.059 -0.194 0.000 0.944 123 L HN -0.018 nan 8.230 nan 0.000 0.452 124 Y N -1.109 119.211 120.300 0.033 0.000 2.787 124 Y HA 0.281 4.837 4.550 0.010 0.000 0.352 124 Y C -1.769 174.041 175.900 -0.150 0.000 1.027 124 Y CA -2.003 56.038 58.100 -0.099 0.000 1.219 124 Y CB 0.402 38.709 38.460 -0.255 0.000 1.110 124 Y HN -0.089 nan 8.280 nan 0.000 0.614 125 P HA -0.109 nan 4.420 nan 0.000 0.218 125 P C 0.772 178.052 177.300 -0.033 0.000 1.149 125 P CA 1.363 64.454 63.100 -0.015 0.000 0.817 125 P CB 0.446 32.132 31.700 -0.025 0.000 0.785 126 N N -0.990 117.673 118.700 -0.062 0.000 2.461 126 N HA 0.037 4.783 4.740 0.009 0.000 0.188 126 N C 1.305 176.742 175.510 -0.123 0.000 1.134 126 N CA 1.186 54.193 53.050 -0.071 0.000 0.878 126 N CB -0.303 38.149 38.487 -0.059 0.000 0.972 126 N HN 0.165 nan 8.380 nan 0.000 0.456 127 G N 0.103 108.766 108.800 -0.228 0.000 2.143 127 G HA2 -0.255 3.711 3.960 0.009 0.000 0.249 127 G HA3 -0.255 3.711 3.960 0.009 0.000 0.249 127 G C -0.218 174.380 174.900 -0.503 0.000 0.981 127 G CA 0.086 45.015 45.100 -0.285 0.000 0.665 127 G HN 0.212 nan 8.290 nan 0.000 0.528 128 V N 1.053 120.613 119.914 -0.591 0.000 2.357 128 V HA 0.724 4.850 4.120 0.009 0.000 0.284 128 V C -0.019 175.690 176.094 -0.642 0.000 1.018 128 V CA -0.740 61.312 62.300 -0.414 0.000 0.841 128 V CB 0.920 32.639 31.823 -0.172 0.000 0.991 128 V HN 0.227 nan 8.190 nan 0.000 0.437 129 F N 5.176 125.042 119.950 -0.142 0.000 2.497 129 F HA 0.648 5.180 4.527 0.008 0.000 0.331 129 F C -1.950 173.675 175.800 -0.292 0.000 1.060 129 F CA -2.797 54.981 58.000 -0.370 0.000 0.989 129 F CB 0.866 39.708 39.000 -0.264 0.000 1.245 129 F HN 0.284 nan 8.300 nan 0.000 0.486 130 P HA 0.099 nan 4.420 nan 0.000 0.268 130 P C -0.899 176.384 177.300 -0.029 0.000 1.204 130 P CA -0.295 62.744 63.100 -0.101 0.000 0.768 130 P CB 0.396 32.041 31.700 -0.092 0.000 0.842 131 K N 1.425 121.813 120.400 -0.021 0.000 2.319 131 K HA 0.351 4.676 4.320 0.009 0.000 0.265 131 K C 1.236 177.805 176.600 -0.052 0.000 1.000 131 K CA -0.234 56.036 56.287 -0.028 0.000 0.943 131 K CB 0.340 32.815 32.500 -0.041 0.000 0.950 131 K HN 0.540 nan 8.250 nan 0.000 0.485 132 G N 0.463 109.217 108.800 -0.077 0.000 2.494 132 G HA2 -0.020 3.946 3.960 0.009 0.000 0.270 132 G HA3 -0.020 3.946 3.960 0.009 0.000 0.270 132 G C -0.757 174.066 174.900 -0.129 0.000 1.423 132 G CA -0.360 44.674 45.100 -0.111 0.000 1.055 132 G HN 0.627 nan 8.290 nan 0.000 0.536 133 Q N 0.182 119.885 119.800 -0.161 0.000 2.286 133 Q HA 0.124 4.469 4.340 0.009 0.000 0.267 133 Q C -0.543 175.354 176.000 -0.172 0.000 1.028 133 Q CA 0.328 56.037 55.803 -0.156 0.000 0.901 133 Q CB 0.267 28.900 28.738 -0.175 0.000 1.183 133 Q HN 0.451 nan 8.270 nan 0.000 0.392 134 E N 3.030 123.135 120.200 -0.157 0.000 2.191 134 E HA 0.367 4.723 4.350 0.009 0.000 0.278 134 E C -1.178 175.311 176.600 -0.185 0.000 0.972 134 E CA -0.623 55.667 56.400 -0.184 0.000 0.804 134 E CB 1.434 31.038 29.700 -0.159 0.000 1.110 134 E HN 0.573 nan 8.360 nan 0.000 0.394 135 C N 2.394 121.550 119.300 -0.240 0.000 2.547 135 C HA 0.513 4.978 4.460 0.009 0.000 0.313 135 C C 0.534 175.348 174.990 -0.293 0.000 1.191 135 C CA -0.826 58.055 59.018 -0.230 0.000 1.474 135 C CB 0.797 28.399 27.740 -0.230 0.000 2.081 135 C HN 0.928 nan 8.230 nan 0.000 0.476 136 E N 1.182 121.264 120.200 -0.196 0.000 2.413 136 E HA 0.275 4.631 4.350 0.009 0.000 0.263 136 E C -0.745 175.747 176.600 -0.181 0.000 1.015 136 E CA 0.106 56.404 56.400 -0.170 0.000 0.916 136 E CB 0.215 nan 29.700 nan 0.000 0.947 136 E HN 0.572 nan 8.360 nan 0.000 0.440 137 Y N 2.051 122.318 120.300 -0.055 0.000 2.597 137 Y HA 0.243 4.793 4.550 0.001 0.000 0.336 137 Y C -0.629 175.244 175.900 -0.044 0.000 1.216 137 Y CA -1.135 56.933 58.100 -0.053 0.000 1.463 137 Y CB -0.038 38.393 38.460 -0.048 0.000 1.303 137 Y HN 0.586 nan 8.280 nan 0.000 0.576 154 E N 1.314 121.530 120.200 0.028 0.000 2.106 154 E HA -0.144 4.211 4.350 0.009 0.000 0.192 154 E C 1.426 178.051 176.600 0.041 0.000 0.984 154 E CA 1.198 57.617 56.400 0.031 0.000 0.806 154 E CB 0.146 29.862 29.700 0.026 0.000 0.750 154 E HN 0.165 nan 8.360 nan 0.000 0.458 155 K N 0.461 120.886 120.400 0.042 0.000 2.155 155 K HA -0.078 4.248 4.320 0.009 0.000 0.203 155 K C 2.286 178.926 176.600 0.067 0.000 1.052 155 K CA 0.628 56.948 56.287 0.055 0.000 0.948 155 K CB -0.031 32.499 32.500 0.050 0.000 0.728 155 K HN -0.037 nan 8.250 nan 0.000 0.448 156 K N 1.415 121.848 120.400 0.055 0.000 2.155 156 K HA -0.056 4.270 4.320 0.009 0.000 0.203 156 K C 1.900 178.542 176.600 0.069 0.000 1.052 156 K CA 1.139 57.462 56.287 0.059 0.000 0.948 156 K CB 0.039 32.565 32.500 0.042 0.000 0.728 156 K HN 0.063 nan 8.250 nan 0.000 0.448 157 A N 1.442 124.298 122.820 0.059 0.000 1.898 157 A HA -0.115 4.210 4.320 0.009 0.000 0.216 157 A C 2.088 179.716 177.584 0.074 0.000 1.181 157 A CA 0.965 53.036 52.037 0.058 0.000 0.620 157 A CB -0.491 18.535 19.000 0.043 0.000 0.819 157 A HN 0.320 nan 8.150 nan 0.000 0.442 158 L N 0.038 121.310 121.223 0.082 0.000 2.083 158 L HA -0.150 4.195 4.340 0.009 0.000 0.209 158 L C 1.957 178.924 176.870 0.161 0.000 1.083 158 L CA 2.288 57.189 54.840 0.101 0.000 0.752 158 L CB -0.525 41.591 42.059 0.095 0.000 0.899 158 L HN 0.416 nan 8.230 nan 0.000 0.433 159 D N -1.154 119.358 120.400 0.186 0.000 2.097 159 D HA -0.233 4.413 4.640 0.009 0.000 0.197 159 D C 2.049 178.551 176.300 0.336 0.000 0.984 159 D CA 1.042 55.223 54.000 0.302 0.000 0.826 159 D CB 0.215 41.128 40.800 0.189 0.000 0.973 159 D HN 0.360 nan 8.370 nan 0.000 0.460 160 Q N 0.467 120.381 119.800 0.191 0.000 2.224 160 Q HA 0.022 4.367 4.340 0.009 0.000 0.203 160 Q C 1.738 177.793 176.000 0.091 0.000 0.970 160 Q CA 1.527 57.417 55.803 0.145 0.000 0.865 160 Q CB -0.447 28.346 28.738 0.092 0.000 0.922 160 Q HN 0.213 nan 8.270 nan 0.000 0.445 161 A N -0.890 121.974 122.820 0.073 0.000 2.019 161 A HA -0.051 4.275 4.320 0.009 0.000 0.219 161 A C 1.921 179.474 177.584 -0.051 0.000 1.164 161 A CA 1.546 53.595 52.037 0.019 0.000 0.644 161 A CB -0.225 18.791 19.000 0.027 0.000 0.805 161 A HN 0.273 nan 8.150 nan 0.000 0.449 162 S N -0.794 114.849 115.700 -0.096 0.000 2.583 162 S HA 0.159 4.635 4.470 0.009 0.000 0.239 162 S C 1.211 175.417 174.600 -0.657 0.000 0.966 162 S CA 0.143 58.093 58.200 -0.417 0.000 0.973 162 S CB 0.200 63.017 63.200 -0.638 0.000 0.794 162 S HN 0.598 nan 8.310 nan 0.000 0.463 163 E N 2.600 122.668 120.200 -0.220 0.000 2.118 163 E HA -0.190 4.166 4.350 0.009 0.000 0.195 163 E C 1.594 178.148 176.600 -0.076 0.000 0.992 163 E CA 1.520 57.896 56.400 -0.039 0.000 0.804 163 E CB -0.049 29.699 29.700 0.080 0.000 0.741 163 E HN 0.584 nan 8.360 nan 0.000 0.458 164 E N -0.308 119.825 120.200 -0.111 0.000 2.110 164 E HA -0.171 4.185 4.350 0.009 0.000 0.193 164 E C 2.147 178.685 176.600 -0.102 0.000 0.988 164 E CA 1.252 57.613 56.400 -0.066 0.000 0.804 164 E CB -0.168 29.497 29.700 -0.059 0.000 0.745 164 E HN 0.394 nan 8.360 nan 0.000 0.458 165 I N -0.213 120.200 120.570 -0.262 0.000 2.252 165 I HA -0.235 3.941 4.170 0.009 0.000 0.245 165 I C 1.988 178.138 176.117 0.054 0.000 1.102 165 I CA 1.214 62.367 61.300 -0.246 0.000 1.385 165 I CB -0.369 37.342 38.000 -0.481 0.000 1.064 165 I HN 0.240 nan 8.210 nan 0.000 0.414 166 W N 0.784 122.205 121.300 0.202 0.000 2.363 166 W HA -0.190 4.475 4.660 0.007 0.000 0.296 166 W C 2.428 179.065 176.519 0.196 0.000 1.212 166 W CA 0.456 57.936 57.345 0.225 0.000 1.260 166 W CB -0.680 28.848 29.460 0.114 0.000 1.131 166 W HN 0.136 nan 8.180 nan 0.000 0.530 167 N N 0.692 119.585 118.700 0.322 0.000 2.166 167 N HA -0.175 4.571 4.740 0.009 0.000 0.186 167 N C 1.167 176.792 175.510 0.192 0.000 1.019 167 N CA 1.833 55.048 53.050 0.275 0.000 0.856 167 N CB -0.375 38.252 38.487 0.232 0.000 0.993 167 N HN -0.071 nan 8.380 nan 0.000 0.426 168 D N -0.594 119.854 120.400 0.081 0.000 2.117 168 D HA -0.116 4.530 4.640 0.009 0.000 0.197 168 D C 1.572 177.808 176.300 -0.107 0.000 0.987 168 D CA 0.834 54.785 54.000 -0.082 0.000 0.829 168 D CB -0.396 40.299 40.800 -0.175 0.000 0.961 168 D HN 0.282 nan 8.370 nan 0.000 0.460 169 F N 1.222 121.192 119.950 0.034 0.000 2.134 169 F HA -0.086 4.447 4.527 0.010 0.000 0.299 169 F C 2.491 178.283 175.800 -0.013 0.000 1.097 169 F CA 1.063 59.083 58.000 0.033 0.000 1.264 169 F CB -0.231 38.836 39.000 0.112 0.000 1.001 169 F HN -0.133 nan 8.300 nan 0.000 0.479 170 R N -0.153 120.462 120.500 0.191 0.000 2.092 170 R HA -0.170 4.176 4.340 0.009 0.000 0.231 170 R C 2.130 178.373 176.300 -0.095 0.000 1.119 170 R CA 1.433 57.580 56.100 0.078 0.000 0.970 170 R CB -0.501 29.881 30.300 0.137 0.000 0.864 170 R HN 0.364 nan 8.270 nan 0.000 0.440 171 E N 0.844 120.824 120.200 -0.365 0.000 2.077 171 E HA -0.193 4.162 4.350 0.009 0.000 0.193 171 E C 1.917 178.310 176.600 -0.345 0.000 0.989 171 E CA 1.229 57.146 56.400 -0.806 0.000 0.800 171 E CB -0.026 28.923 29.700 -1.252 0.000 0.746 171 E HN 0.374 nan 8.360 nan 0.000 0.452 172 A N 0.976 123.676 122.820 -0.199 0.000 1.930 172 A HA -0.041 4.285 4.320 0.009 0.000 0.217 172 A C 2.333 179.927 177.584 0.016 0.000 1.175 172 A CA 1.610 53.601 52.037 -0.076 0.000 0.627 172 A CB -0.590 18.385 19.000 -0.042 0.000 0.815 172 A HN 0.408 nan 8.150 nan 0.000 0.443 173 A N -0.364 122.469 122.820 0.023 0.000 1.929 173 A HA -0.070 4.255 4.320 0.009 0.000 0.216 173 A C 1.943 179.570 177.584 0.071 0.000 1.176 173 A CA 1.931 53.998 52.037 0.050 0.000 0.628 173 A CB -0.372 18.644 19.000 0.027 0.000 0.816 173 A HN 0.514 nan 8.150 nan 0.000 0.444 174 E N 0.384 120.600 120.200 0.026 0.000 2.150 174 E HA -0.015 4.341 4.350 0.009 0.000 0.193 174 E C 1.946 178.608 176.600 0.102 0.000 0.985 174 E CA 1.365 57.803 56.400 0.063 0.000 0.814 174 E CB -0.408 29.322 29.700 0.049 0.000 0.752 174 E HN 0.457 nan 8.360 nan 0.000 0.466 175 A N 0.446 123.315 122.820 0.080 0.000 1.902 175 A HA -0.233 4.093 4.320 0.009 0.000 0.217 175 A C 2.288 179.993 177.584 0.202 0.000 1.181 175 A CA 1.763 53.867 52.037 0.112 0.000 0.623 175 A CB -0.991 18.050 19.000 0.067 0.000 0.818 175 A HN 0.498 nan 8.150 nan 0.000 0.443 176 H N -0.036 119.111 119.070 0.129 0.000 2.353 176 H HA -0.052 4.510 4.556 0.010 0.000 0.300 176 H C 2.318 177.777 175.328 0.218 0.000 1.090 176 H CA 1.822 57.983 56.048 0.188 0.000 1.327 176 H CB -0.074 29.678 29.762 -0.016 0.000 1.383 176 H HN 0.462 nan 8.280 nan 0.000 0.508 177 R N 0.179 120.842 120.500 0.271 0.000 2.083 177 R HA -0.146 4.200 4.340 0.009 0.000 0.237 177 R C 2.640 179.028 176.300 0.146 0.000 1.137 177 R CA 1.788 57.991 56.100 0.173 0.000 0.951 177 R CB -0.133 30.226 30.300 0.099 0.000 0.851 177 R HN 0.542 nan 8.270 nan 0.000 0.434 178 Q N -0.093 119.794 119.800 0.146 0.000 2.123 178 Q HA -0.083 4.262 4.340 0.009 0.000 0.199 178 Q C 2.254 178.346 176.000 0.154 0.000 0.966 178 Q CA 1.167 57.047 55.803 0.129 0.000 0.845 178 Q CB 0.083 28.887 28.738 0.109 0.000 0.907 178 Q HN 0.176 nan 8.270 nan 0.000 0.439 179 V N 2.113 122.132 119.914 0.175 0.000 2.261 179 V HA -0.302 3.824 4.120 0.009 0.000 0.246 179 V C 2.508 178.696 176.094 0.157 0.000 1.047 179 V CA 2.317 64.723 62.300 0.177 0.000 1.015 179 V CB -0.752 31.138 31.823 0.112 0.000 0.642 179 V HN 0.453 nan 8.190 nan 0.000 0.446 180 R N 1.158 121.774 120.500 0.193 0.000 2.120 180 R HA -0.232 4.113 4.340 0.009 0.000 0.234 180 R C 2.215 178.511 176.300 -0.007 0.000 1.123 180 R CA 2.143 58.327 56.100 0.140 0.000 0.975 180 R CB -0.554 29.882 30.300 0.226 0.000 0.866 180 R HN 0.475 nan 8.270 nan 0.000 0.446 181 K N 0.272 120.697 120.400 0.040 0.000 2.063 181 K HA -0.249 4.077 4.320 0.009 0.000 0.208 181 K C 2.069 178.701 176.600 0.054 0.000 1.048 181 K CA 1.620 57.923 56.287 0.027 0.000 0.928 181 K CB -0.416 32.124 32.500 0.066 0.000 0.713 181 K HN 0.286 nan 8.250 nan 0.000 0.442 182 Y N 0.884 121.175 120.300 -0.015 0.000 2.145 182 Y HA -0.189 4.366 4.550 0.009 0.000 0.286 182 Y C 1.796 177.558 175.900 -0.230 0.000 1.145 182 Y CA 1.410 59.525 58.100 0.026 0.000 1.148 182 Y CB -0.528 38.025 38.460 0.154 0.000 0.981 182 Y HN -0.120 nan 8.280 nan 0.000 0.507 183 V N 0.921 120.555 119.914 -0.467 0.000 2.287 183 V HA -0.406 3.720 4.120 0.009 0.000 0.248 183 V C 2.464 177.986 176.094 -0.954 0.000 1.053 183 V CA 2.525 64.151 62.300 -1.123 0.000 1.027 183 V CB -0.746 30.762 31.823 -0.526 0.000 0.646 183 V HN 0.479 nan 8.190 nan 0.000 0.447 184 M N 0.637 119.988 119.600 -0.415 0.000 2.279 184 M HA -0.135 4.350 4.480 0.009 0.000 0.264 184 M C 2.338 178.513 176.300 -0.209 0.000 1.062 184 M CA 1.910 57.067 55.300 -0.238 0.000 1.099 184 M CB -0.585 31.931 32.600 -0.139 0.000 1.394 184 M HN 0.588 nan 8.290 nan 0.000 0.426 185 S N 0.406 115.961 115.700 -0.241 0.000 2.428 185 S HA -0.108 4.367 4.470 0.009 0.000 0.230 185 S C 1.492 176.091 174.600 -0.002 0.000 1.014 185 S CA 0.685 58.844 58.200 -0.068 0.000 0.957 185 S CB -0.480 62.755 63.200 0.059 0.000 0.784 185 S HN 0.817 nan 8.310 nan 0.000 0.499 186 W N -0.156 121.112 121.300 -0.053 0.000 2.592 186 W HA 0.507 5.172 4.660 0.010 0.000 0.306 186 W C 0.295 176.811 176.519 -0.006 0.000 0.991 186 W CA -0.902 56.410 57.345 -0.055 0.000 1.430 186 W CB -0.240 29.135 29.460 -0.141 0.000 1.017 186 W HN 0.111 nan 8.180 nan 0.000 0.557 187 I N 4.152 124.651 120.570 -0.118 0.000 2.598 187 I HA 0.100 4.275 4.170 0.009 0.000 0.284 187 I C -0.314 175.971 176.117 0.280 0.000 1.140 187 I CA 0.936 62.308 61.300 0.120 0.000 1.420 187 I CB 0.490 38.419 38.000 -0.118 0.000 1.387 187 I HN -0.221 nan 8.210 nan 0.000 0.553 188 K N 7.527 128.062 120.400 0.225 0.000 2.546 188 K HA 0.478 4.804 4.320 0.009 0.000 0.264 188 K C -2.672 173.830 176.600 -0.163 0.000 0.937 188 K CA -1.695 54.535 56.287 -0.095 0.000 0.833 188 K CB 1.714 34.189 32.500 -0.041 0.000 1.378 188 K HN 0.231 nan 8.250 nan 0.000 0.432 189 P HA 0.057 nan 4.420 nan 0.000 0.267 189 P C 0.738 177.993 177.300 -0.076 0.000 1.200 189 P CA 0.805 63.784 63.100 -0.202 0.000 0.772 189 P CB 0.465 32.032 31.700 -0.221 0.000 0.855 190 G N 0.805 109.603 108.800 -0.003 0.000 2.279 190 G HA2 -0.229 3.736 3.960 0.009 0.000 0.223 190 G HA3 -0.229 3.736 3.960 0.009 0.000 0.223 190 G C 0.189 175.110 174.900 0.035 0.000 1.015 190 G CA -0.138 44.970 45.100 0.013 0.000 0.621 190 G HN 0.476 nan 8.290 nan 0.000 0.506 191 M N 2.627 122.260 119.600 0.055 0.000 2.243 191 M HA 0.418 4.903 4.480 0.009 0.000 0.341 191 M C 1.381 177.733 176.300 0.086 0.000 1.130 191 M CA 0.573 55.919 55.300 0.076 0.000 1.162 191 M CB 0.728 33.404 32.600 0.126 0.000 1.497 191 M HN 0.460 nan 8.290 nan 0.000 0.456 192 T N -0.492 114.107 114.554 0.075 0.000 2.868 192 T HA 0.210 4.566 4.350 0.009 0.000 0.292 192 T C 1.205 175.971 174.700 0.111 0.000 1.028 192 T CA -0.919 61.233 62.100 0.086 0.000 1.059 192 T CB 0.816 69.726 68.868 0.071 0.000 0.991 192 T HN 0.571 nan 8.240 nan 0.000 0.531 193 M N 0.896 120.575 119.600 0.131 0.000 2.159 193 M HA 0.054 4.540 4.480 0.009 0.000 0.263 193 M C 2.229 178.593 176.300 0.107 0.000 1.063 193 M CA 1.207 56.596 55.300 0.148 0.000 1.110 193 M CB -1.509 31.225 32.600 0.224 0.000 1.374 193 M HN 0.682 nan 8.290 nan 0.000 0.411 194 I N 0.194 120.817 120.570 0.088 0.000 2.179 194 I HA -0.297 3.879 4.170 0.009 0.000 0.242 194 I C 2.238 178.394 176.117 0.065 0.000 1.088 194 I CA 1.356 62.697 61.300 0.067 0.000 1.357 194 I CB -0.425 37.613 38.000 0.063 0.000 1.051 194 I HN 0.367 nan 8.210 nan 0.000 0.409 195 E N 0.887 121.121 120.200 0.056 0.000 2.085 195 E HA -0.230 4.125 4.350 0.009 0.000 0.194 195 E C 2.245 178.866 176.600 0.035 0.000 0.994 195 E CA 1.386 57.800 56.400 0.024 0.000 0.801 195 E CB -0.107 29.598 29.700 0.007 0.000 0.743 195 E HN 0.494 nan 8.360 nan 0.000 0.453 196 I N 0.396 121.042 120.570 0.126 0.000 2.202 196 I HA -0.305 3.871 4.170 0.009 0.000 0.242 196 I C 2.373 178.628 176.117 0.230 0.000 1.091 196 I CA 0.701 62.163 61.300 0.269 0.000 1.368 196 I CB -0.206 37.960 38.000 0.277 0.000 1.058 196 I HN 0.257 nan 8.210 nan 0.000 0.410 197 C N 0.614 119.997 119.300 0.139 0.000 2.425 197 C HA -0.125 4.341 4.460 0.009 0.000 0.277 197 C C 2.650 177.714 174.990 0.123 0.000 1.280 197 C CA 0.803 59.891 59.018 0.116 0.000 1.744 197 C CB -1.052 26.731 27.740 0.072 0.000 1.989 197 C HN 0.490 nan 8.230 nan 0.000 0.491 198 E N 0.569 120.827 120.200 0.096 0.000 2.107 198 E HA -0.198 4.158 4.350 0.009 0.000 0.191 198 E C 2.184 178.816 176.600 0.052 0.000 0.982 198 E CA 0.808 57.256 56.400 0.080 0.000 0.809 198 E CB -0.166 29.567 29.700 0.055 0.000 0.756 198 E HN 0.586 nan 8.360 nan 0.000 0.459 199 K N 1.150 121.553 120.400 0.005 0.000 2.097 199 K HA -0.114 4.211 4.320 0.009 0.000 0.205 199 K C 2.232 178.923 176.600 0.152 0.000 1.050 199 K CA 0.601 56.849 56.287 -0.065 0.000 0.938 199 K CB -0.026 32.177 32.500 -0.496 0.000 0.718 199 K HN 0.085 nan 8.250 nan 0.000 0.442 200 L N 1.162 122.539 121.223 0.257 0.000 2.017 200 L HA -0.189 4.157 4.340 0.009 0.000 0.208 200 L C 1.909 178.822 176.870 0.071 0.000 1.073 200 L CA 1.672 56.629 54.840 0.195 0.000 0.745 200 L CB -0.113 41.969 42.059 0.038 0.000 0.894 200 L HN 0.245 nan 8.230 nan 0.000 0.432 201 E N -0.416 119.832 120.200 0.081 0.000 2.152 201 E HA -0.235 4.120 4.350 0.009 0.000 0.192 201 E C 1.685 178.311 176.600 0.044 0.000 0.983 201 E CA 1.341 57.787 56.400 0.077 0.000 0.818 201 E CB -0.036 29.762 29.700 0.164 0.000 0.758 201 E HN 0.555 nan 8.360 nan 0.000 0.467 202 D N -0.051 120.382 120.400 0.054 0.000 2.104 202 D HA -0.188 4.458 4.640 0.009 0.000 0.194 202 D C 1.933 178.253 176.300 0.034 0.000 0.994 202 D CA 1.025 55.043 54.000 0.030 0.000 0.830 202 D CB -0.104 40.714 40.800 0.030 0.000 0.959 202 D HN 0.163 nan 8.370 nan 0.000 0.452 203 C N -0.600 118.751 119.300 0.085 0.000 2.446 203 C HA -0.070 4.395 4.460 0.009 0.000 0.277 203 C C 2.888 177.901 174.990 0.039 0.000 1.275 203 C CA 1.272 60.330 59.018 0.066 0.000 1.727 203 C CB -1.136 26.722 27.740 0.197 0.000 2.010 203 C HN 0.263 nan 8.230 nan 0.000 0.486 204 S N -0.247 115.478 115.700 0.041 0.000 2.368 204 S HA -0.135 4.341 4.470 0.009 0.000 0.225 204 S C 2.102 176.710 174.600 0.014 0.000 1.030 204 S CA 1.348 59.576 58.200 0.046 0.000 0.999 204 S CB -0.369 62.866 63.200 0.057 0.000 0.844 204 S HN 0.717 nan 8.310 nan 0.000 0.459 205 R N 0.311 120.802 120.500 -0.014 0.000 2.081 205 R HA -0.040 4.306 4.340 0.009 0.000 0.235 205 R C 2.386 178.663 176.300 -0.038 0.000 1.131 205 R CA 1.513 57.585 56.100 -0.047 0.000 0.960 205 R CB -0.222 30.036 30.300 -0.070 0.000 0.856 205 R HN 0.218 nan 8.270 nan 0.000 0.436 206 K N 0.633 121.018 120.400 -0.026 0.000 2.026 206 K HA -0.050 4.276 4.320 0.009 0.000 0.208 206 K C 1.937 178.526 176.600 -0.018 0.000 1.048 206 K CA 1.185 57.456 56.287 -0.026 0.000 0.929 206 K CB -0.135 32.346 32.500 -0.031 0.000 0.713 206 K HN 0.109 nan 8.250 nan 0.000 0.439 207 L N -0.313 120.907 121.223 -0.006 0.000 2.240 207 L HA -0.015 4.330 4.340 0.009 0.000 0.211 207 L C 1.921 178.790 176.870 -0.000 0.000 1.106 207 L CA 0.373 55.219 54.840 0.009 0.000 0.793 207 L CB -0.190 41.888 42.059 0.031 0.000 0.927 207 L HN 0.110 nan 8.230 nan 0.000 0.446 208 I N 0.274 120.833 120.570 -0.019 0.000 3.251 208 I HA -0.088 4.087 4.170 0.009 0.000 0.277 208 I C 1.137 177.211 176.117 -0.072 0.000 1.268 208 I CA 0.421 61.686 61.300 -0.059 0.000 1.449 208 I CB -0.319 37.633 38.000 -0.079 0.000 1.083 208 I HN 0.151 nan 8.210 nan 0.000 0.464 209 K N 2.244 122.615 120.400 -0.049 0.000 3.619 209 K HA -0.249 4.077 4.320 0.009 0.000 0.275 209 K C 0.153 176.715 176.600 -0.063 0.000 0.993 209 K CA 0.422 56.683 56.287 -0.043 0.000 0.787 209 K CB -1.189 31.296 32.500 -0.024 0.000 1.431 209 K HN 0.545 nan 8.250 nan 0.000 0.451 210 E N 1.210 121.367 120.200 -0.073 0.000 2.608 210 E HA -0.127 4.228 4.350 0.009 0.000 0.259 210 E C -0.307 176.250 176.600 -0.071 0.000 0.951 210 E CA 0.488 56.835 56.400 -0.088 0.000 0.945 210 E CB 0.324 29.967 29.700 -0.094 0.000 0.916 210 E HN 0.390 nan 8.360 nan 0.000 0.477 211 N N 3.720 122.380 118.700 -0.068 0.000 2.751 211 N HA 0.201 4.946 4.740 0.009 0.000 0.238 211 N C -0.112 175.381 175.510 -0.028 0.000 1.351 211 N CA 0.614 53.637 53.050 -0.046 0.000 0.751 211 N CB 0.653 39.118 38.487 -0.036 0.000 1.342 211 N HN 0.737 nan 8.380 nan 0.000 0.540 212 G N 1.702 110.478 108.800 -0.040 0.000 2.651 212 G HA2 -0.329 3.636 3.960 0.009 0.000 0.315 212 G HA3 -0.329 3.636 3.960 0.009 0.000 0.315 212 G C 0.588 175.511 174.900 0.039 0.000 1.258 212 G CA 0.658 45.737 45.100 -0.035 0.000 1.002 212 G HN 0.493 nan 8.290 nan 0.000 0.551 213 L N 1.096 122.359 121.223 0.066 0.000 2.611 213 L HA 0.236 4.582 4.340 0.009 0.000 0.229 213 L C 2.176 179.254 176.870 0.347 0.000 1.137 213 L CA 0.577 55.539 54.840 0.203 0.000 0.901 213 L CB -0.250 41.829 42.059 0.034 0.000 1.098 213 L HN 0.490 nan 8.230 nan 0.000 0.456 214 N N 0.279 119.091 118.700 0.186 0.000 2.395 214 N HA 0.167 4.913 4.740 0.009 0.000 0.175 214 N C 0.401 175.934 175.510 0.037 0.000 1.029 214 N CA 0.399 53.538 53.050 0.148 0.000 0.897 214 N CB 0.411 38.933 38.487 0.059 0.000 0.991 214 N HN 0.261 nan 8.380 nan 0.000 0.441 215 A N -0.326 122.443 122.820 -0.086 0.000 2.540 215 A HA 0.762 5.088 4.320 0.009 0.000 0.297 215 A C -0.338 177.011 177.584 -0.392 0.000 1.056 215 A CA -0.211 51.612 52.037 -0.357 0.000 0.700 215 A CB 1.182 20.062 19.000 -0.201 0.000 1.280 215 A HN 0.199 nan 8.150 nan 0.000 0.398 216 G N -0.110 108.296 108.800 -0.657 0.000 2.356 216 G HA2 0.481 4.447 3.960 0.009 0.000 0.281 216 G HA3 0.481 4.447 3.960 0.009 0.000 0.281 216 G C -1.597 173.248 174.900 -0.091 0.000 1.246 216 G CA -0.689 44.271 45.100 -0.232 0.000 0.889 216 G HN 0.982 nan 8.290 nan 0.000 0.486 217 L N 1.205 122.460 121.223 0.053 0.000 2.292 217 L HA 0.550 4.895 4.340 0.009 0.000 0.284 217 L C 1.567 178.632 176.870 0.325 0.000 1.065 217 L CA -0.184 54.739 54.840 0.138 0.000 0.806 217 L CB 1.591 43.667 42.059 0.028 0.000 1.175 217 L HN 0.794 nan 8.230 nan 0.000 0.431 218 A N 4.254 127.216 122.820 0.236 0.000 2.072 218 A HA 0.226 4.552 4.320 0.009 0.000 0.216 218 A C 0.312 178.114 177.584 0.364 0.000 1.156 218 A CA 0.740 52.944 52.037 0.278 0.000 0.701 218 A CB 0.037 19.152 19.000 0.192 0.000 0.816 218 A HN 0.692 nan 8.150 nan 0.000 0.458 219 F N -4.973 115.180 119.950 0.338 0.000 2.770 219 F HA 0.650 5.182 4.527 0.009 0.000 0.313 219 F C -3.560 172.307 175.800 0.110 0.000 1.154 219 F CA -3.135 54.959 58.000 0.156 0.000 0.923 219 F CB 0.160 39.169 39.000 0.016 0.000 1.301 219 F HN -0.301 nan 8.300 nan 0.000 0.449 220 P HA 0.175 nan 4.420 nan 0.000 0.269 220 P C -0.479 176.823 177.300 0.004 0.000 1.215 220 P CA -0.061 62.699 63.100 -0.567 0.000 0.780 220 P CB 0.596 31.601 31.700 -1.158 0.000 0.898 221 T N 1.907 116.489 114.554 0.046 0.000 2.754 221 T HA 0.279 4.635 4.350 0.009 0.000 0.282 221 T C 0.951 175.740 174.700 0.148 0.000 0.923 221 T CA -0.012 62.190 62.100 0.171 0.000 1.164 221 T CB -0.442 68.500 68.868 0.123 0.000 0.873 221 T HN 0.488 nan 8.240 nan 0.000 0.537 222 G N 1.189 110.149 108.800 0.268 0.000 2.432 222 G HA2 0.378 4.343 3.960 0.009 0.000 0.257 222 G HA3 0.378 4.343 3.960 0.009 0.000 0.257 222 G C 0.646 175.611 174.900 0.108 0.000 1.238 222 G CA -0.766 44.459 45.100 0.208 0.000 0.838 222 G HN 1.004 nan 8.290 nan 0.000 0.547 223 C N 0.353 119.716 119.300 0.104 0.000 3.151 223 C HA 0.538 5.003 4.460 0.009 0.000 0.249 223 C C 0.553 175.671 174.990 0.214 0.000 2.249 223 C CA -1.208 57.872 59.018 0.102 0.000 1.517 223 C CB -1.203 26.596 27.740 0.098 0.000 2.989 223 C HN 0.510 nan 8.230 nan 0.000 0.476 224 S N 1.597 117.399 115.700 0.170 0.000 2.549 224 S HA 0.489 4.965 4.470 0.009 0.000 0.286 224 S C -0.141 174.453 174.600 -0.012 0.000 1.314 224 S CA 0.241 58.522 58.200 0.136 0.000 1.062 224 S CB 0.561 63.788 63.200 0.046 0.000 0.865 224 S HN 0.634 nan 8.310 nan 0.000 0.498 225 L N 3.497 124.664 121.223 -0.094 0.000 2.329 225 L HA 0.445 4.791 4.340 0.009 0.000 0.279 225 L C 0.662 177.465 176.870 -0.113 0.000 1.014 225 L CA -0.722 54.054 54.840 -0.106 0.000 0.814 225 L CB 1.021 43.006 42.059 -0.124 0.000 1.257 225 L HN 0.695 nan 8.230 nan 0.000 0.424 226 N N 2.001 120.649 118.700 -0.088 0.000 1.742 226 N HA -0.317 4.429 4.740 0.009 0.000 0.162 226 N C 0.909 176.373 175.510 -0.077 0.000 0.678 226 N CA 1.932 54.965 53.050 -0.028 0.000 1.210 226 N CB -0.924 37.564 38.487 0.001 0.000 1.358 226 N HN 0.918 nan 8.380 nan 0.000 0.440 227 N N 1.456 120.079 118.700 -0.128 0.000 2.459 227 N HA -0.039 4.706 4.740 0.009 0.000 0.181 227 N C 0.736 176.147 175.510 -0.165 0.000 1.046 227 N CA 0.689 53.644 53.050 -0.159 0.000 0.904 227 N CB -0.572 37.816 38.487 -0.165 0.000 0.964 227 N HN 0.568 nan 8.380 nan 0.000 0.444 228 C N 1.053 120.254 119.300 -0.165 0.000 2.576 228 C HA 0.636 5.102 4.460 0.009 0.000 0.401 228 C C 1.647 176.546 174.990 -0.153 0.000 1.314 228 C CA -0.118 58.790 59.018 -0.183 0.000 1.855 228 C CB -0.400 27.230 27.740 -0.182 0.000 2.537 228 C HN 0.532 nan 8.230 nan 0.000 0.578 229 A N 4.239 126.941 122.820 -0.197 0.000 2.085 229 A HA 0.696 5.022 4.320 0.009 0.000 0.208 229 A C 0.806 178.314 177.584 -0.127 0.000 1.191 229 A CA 0.847 52.790 52.037 -0.157 0.000 0.799 229 A CB -0.025 18.776 19.000 -0.331 0.000 0.877 229 A HN 1.662 nan 8.150 nan 0.000 0.473 230 A N -2.602 120.074 122.820 -0.239 0.000 2.608 230 A HA 0.585 4.910 4.320 0.009 0.000 0.292 230 A C 0.045 177.472 177.584 -0.262 0.000 1.066 230 A CA 0.127 51.997 52.037 -0.278 0.000 0.676 230 A CB -0.160 18.471 19.000 -0.616 0.000 1.277 230 A HN 0.755 nan 8.150 nan 0.000 0.413 231 H N -2.158 116.755 119.070 -0.261 0.000 3.109 231 H HA -0.221 4.341 4.556 0.009 0.000 0.245 231 H C -0.555 174.489 175.328 -0.473 0.000 1.187 231 H CA 1.267 56.931 56.048 -0.640 0.000 1.136 231 H CB -1.541 27.901 29.762 -0.532 0.000 1.243 231 H HN 0.845 nan 8.280 nan 0.000 0.328 232 Y N 1.450 121.667 120.300 -0.138 0.000 2.326 232 Y HA 0.515 5.070 4.550 0.009 0.000 0.337 232 Y C -0.099 175.874 175.900 0.122 0.000 1.023 232 Y CA 0.024 58.111 58.100 -0.021 0.000 1.143 232 Y CB 1.750 40.191 38.460 -0.031 0.000 1.183 232 Y HN 0.140 nan 8.280 nan 0.000 0.485 233 T N 8.388 122.637 114.554 -0.508 0.000 2.916 233 T HA 0.481 4.837 4.350 0.009 0.000 0.305 233 T C -3.078 171.148 174.700 -0.790 0.000 1.119 233 T CA -2.153 59.556 62.100 -0.652 0.000 1.008 233 T CB 1.502 70.227 68.868 -0.239 0.000 1.129 233 T HN 0.507 nan 8.240 nan 0.000 0.480 234 P HA 0.259 nan 4.420 nan 0.000 0.271 234 P C -0.617 176.629 177.300 -0.089 0.000 1.216 234 P CA -0.369 62.585 63.100 -0.243 0.000 0.776 234 P CB 0.525 32.197 31.700 -0.048 0.000 0.881 235 N N 0.326 119.034 118.700 0.014 0.000 2.447 235 N HA 0.323 5.069 4.740 0.009 0.000 0.271 235 N C 0.067 175.621 175.510 0.073 0.000 1.226 235 N CA -0.490 52.594 53.050 0.058 0.000 0.980 235 N CB 0.281 38.825 38.487 0.094 0.000 1.206 235 N HN 0.414 nan 8.380 nan 0.000 0.558 236 A N -0.453 122.421 122.820 0.089 0.000 2.584 236 A HA 0.363 4.689 4.320 0.009 0.000 0.239 236 A C 1.369 178.995 177.584 0.070 0.000 1.043 236 A CA 0.948 53.035 52.037 0.083 0.000 0.756 236 A CB -0.981 18.074 19.000 0.092 0.000 0.963 236 A HN 0.968 nan 8.150 nan 0.000 0.511 237 G N 1.454 110.292 108.800 0.064 0.000 2.225 237 G HA2 -0.237 3.729 3.960 0.009 0.000 0.254 237 G HA3 -0.237 3.729 3.960 0.009 0.000 0.254 237 G C 0.214 175.153 174.900 0.064 0.000 0.988 237 G CA 0.473 45.608 45.100 0.057 0.000 0.625 237 G HN 1.112 nan 8.290 nan 0.000 0.527 238 D N 1.664 122.111 120.400 0.079 0.000 2.434 238 D HA 0.346 4.992 4.640 0.009 0.000 0.252 238 D C 1.831 178.185 176.300 0.090 0.000 1.185 238 D CA 0.984 55.043 54.000 0.099 0.000 0.886 238 D CB 0.807 41.689 40.800 0.136 0.000 1.148 238 D HN 0.419 nan 8.370 nan 0.000 0.483 239 T N -0.188 114.412 114.554 0.078 0.000 3.122 239 T HA 0.061 4.417 4.350 0.009 0.000 0.250 239 T C 0.742 175.485 174.700 0.072 0.000 1.067 239 T CA -0.450 61.690 62.100 0.066 0.000 0.966 239 T CB -0.307 68.591 68.868 0.050 0.000 1.002 239 T HN 0.236 nan 8.240 nan 0.000 0.542 240 T N 2.860 117.469 114.554 0.092 0.000 2.866 240 T HA 0.292 4.648 4.350 0.009 0.000 0.293 240 T C 0.000 174.756 174.700 0.093 0.000 1.005 240 T CA -0.097 62.056 62.100 0.089 0.000 1.162 240 T CB 0.597 69.531 68.868 0.109 0.000 0.968 240 T HN 0.163 nan 8.240 nan 0.000 0.530 241 V N 4.759 124.718 119.914 0.075 0.000 2.513 241 V HA 0.346 4.471 4.120 0.009 0.000 0.299 241 V C 0.136 176.282 176.094 0.086 0.000 1.035 241 V CA -1.047 61.300 62.300 0.078 0.000 0.889 241 V CB 1.781 33.640 31.823 0.060 0.000 0.988 241 V HN 0.708 nan 8.190 nan 0.000 0.440 242 L N 5.417 126.703 121.223 0.105 0.000 2.455 242 L HA 0.288 4.634 4.340 0.009 0.000 0.272 242 L C 0.168 177.109 176.870 0.117 0.000 1.174 242 L CA 0.863 55.781 54.840 0.130 0.000 0.869 242 L CB 0.419 42.584 42.059 0.176 0.000 1.130 242 L HN 0.633 nan 8.230 nan 0.000 0.474 243 Q N 3.162 123.048 119.800 0.142 0.000 2.241 243 Q HA 0.081 4.427 4.340 0.009 0.000 0.262 243 Q C 0.192 176.325 176.000 0.221 0.000 1.014 243 Q CA -0.488 55.404 55.803 0.149 0.000 0.885 243 Q CB 0.919 29.740 28.738 0.139 0.000 1.311 243 Q HN 0.739 nan 8.270 nan 0.000 0.461 244 Y N 1.464 121.822 120.300 0.097 0.000 2.181 244 Y HA -0.184 4.372 4.550 0.009 0.000 0.288 244 Y C 0.910 176.974 175.900 0.273 0.000 1.146 244 Y CA 2.045 60.231 58.100 0.145 0.000 1.164 244 Y CB 0.398 38.895 38.460 0.062 0.000 0.982 244 Y HN 0.566 nan 8.280 nan 0.000 0.515 245 D N 0.509 120.989 120.400 0.133 0.000 2.328 245 D HA -0.010 4.636 4.640 0.009 0.000 0.226 245 D C -0.368 176.027 176.300 0.158 0.000 1.066 245 D CA 0.339 54.397 54.000 0.096 0.000 0.861 245 D CB -0.188 40.717 40.800 0.174 0.000 0.912 245 D HN 0.373 nan 8.370 nan 0.000 0.521 246 D N 0.657 121.127 120.400 0.117 0.000 2.339 246 D HA 0.199 4.844 4.640 0.009 0.000 0.245 246 D C 0.184 176.373 176.300 -0.185 0.000 1.115 246 D CA -0.197 53.816 54.000 0.023 0.000 0.917 246 D CB 1.827 42.671 40.800 0.073 0.000 1.192 246 D HN 0.052 nan 8.370 nan 0.000 0.428 247 I N 1.567 121.942 120.570 -0.325 0.000 2.382 247 I HA 0.238 4.413 4.170 0.009 0.000 0.285 247 I C -1.195 174.748 176.117 -0.291 0.000 1.007 247 I CA -0.534 60.478 61.300 -0.480 0.000 1.142 247 I CB 0.670 38.181 38.000 -0.815 0.000 1.289 247 I HN 0.270 nan 8.210 nan 0.000 0.453 248 C N 7.701 126.833 119.300 -0.280 0.000 2.322 248 C HA 0.574 5.039 4.460 0.009 0.000 0.324 248 C C -0.354 174.472 174.990 -0.273 0.000 1.284 248 C CA -0.609 58.288 59.018 -0.202 0.000 1.606 248 C CB 0.462 28.117 27.740 -0.141 0.000 2.251 248 C HN 0.740 nan 8.230 nan 0.000 0.502 249 K N 6.045 126.310 120.400 -0.226 0.000 2.264 249 K HA 0.525 4.851 4.320 0.009 0.000 0.277 249 K C -0.275 176.153 176.600 -0.287 0.000 1.067 249 K CA -0.151 55.954 56.287 -0.304 0.000 0.900 249 K CB 0.397 32.779 32.500 -0.198 0.000 1.124 249 K HN 0.563 nan 8.250 nan 0.000 0.469 250 I N 3.090 123.345 120.570 -0.525 0.000 2.301 250 I HA 0.149 4.324 4.170 0.009 0.000 0.292 250 I C -0.369 175.597 176.117 -0.252 0.000 1.046 250 I CA -0.330 60.694 61.300 -0.459 0.000 1.282 250 I CB 0.781 38.275 38.000 -0.844 0.000 1.409 250 I HN 0.531 nan 8.210 nan 0.000 0.484 251 D N 8.704 129.154 120.400 0.084 0.000 2.542 251 D HA 0.508 5.153 4.640 0.009 0.000 0.252 251 D C -1.171 175.451 176.300 0.536 0.000 1.222 251 D CA -0.194 53.965 54.000 0.264 0.000 0.895 251 D CB 1.090 42.023 40.800 0.221 0.000 1.207 251 D HN 0.231 nan 8.370 nan 0.000 0.558 252 F N 0.865 121.038 119.950 0.370 0.000 2.645 252 F HA 0.874 5.407 4.527 0.010 0.000 0.310 252 F C -0.552 175.202 175.800 -0.076 0.000 1.102 252 F CA -1.065 57.005 58.000 0.116 0.000 0.952 252 F CB 1.494 40.531 39.000 0.063 0.000 1.326 252 F HN 0.236 nan 8.300 nan 0.000 0.456 253 G N 0.272 108.635 108.800 -0.729 0.000 2.571 253 G HA2 0.630 4.595 3.960 0.009 0.000 0.304 253 G HA3 0.630 4.595 3.960 0.009 0.000 0.304 253 G C -1.544 173.244 174.900 -0.186 0.000 1.314 253 G CA -0.730 43.922 45.100 -0.745 0.000 0.975 253 G HN 1.023 nan 8.290 nan 0.000 0.485 254 T N -1.310 113.249 114.554 0.009 0.000 2.924 254 T HA 0.813 5.169 4.350 0.009 0.000 0.291 254 T C -0.539 174.228 174.700 0.112 0.000 1.045 254 T CA -0.852 61.296 62.100 0.081 0.000 1.015 254 T CB 1.928 70.860 68.868 0.106 0.000 1.103 254 T HN 1.173 nan 8.240 nan 0.000 0.496 255 H N -0.589 118.467 119.070 -0.023 0.000 3.012 255 H HA 0.745 5.306 4.556 0.009 0.000 0.367 255 H C -1.721 173.538 175.328 -0.116 0.000 1.211 255 H CA -1.402 54.592 56.048 -0.090 0.000 1.139 255 H CB 1.175 30.874 29.762 -0.105 0.000 1.838 255 H HN 0.561 nan 8.280 nan 0.000 0.550 256 I N 1.938 122.397 120.570 -0.185 0.000 2.436 256 I HA 0.221 4.397 4.170 0.009 0.000 0.289 256 I C 0.236 176.293 176.117 -0.100 0.000 1.010 256 I CA -0.525 60.655 61.300 -0.200 0.000 1.098 256 I CB 1.314 39.186 38.000 -0.213 0.000 1.266 256 I HN 1.031 nan 8.210 nan 0.000 0.434 257 S N 4.389 120.094 115.700 0.008 0.000 3.477 257 S HA -0.224 4.251 4.470 0.009 0.000 0.357 257 S C 1.299 175.718 174.600 -0.301 0.000 1.083 257 S CA 1.150 59.354 58.200 0.006 0.000 1.042 257 S CB -1.239 61.936 63.200 -0.042 0.000 0.911 257 S HN 1.421 nan 8.310 nan 0.000 0.490 258 G N -0.150 108.339 108.800 -0.519 0.000 2.179 258 G HA2 -0.311 3.655 3.960 0.009 0.000 0.260 258 G HA3 -0.311 3.655 3.960 0.009 0.000 0.260 258 G C -0.121 174.378 174.900 -0.669 0.000 0.977 258 G CA 0.151 44.386 45.100 -1.442 0.000 0.641 258 G HN 0.555 nan 8.290 nan 0.000 0.533 259 R N 0.437 120.627 120.500 -0.516 0.000 2.210 259 R HA 0.546 4.891 4.340 0.009 0.000 0.338 259 R C 0.375 176.403 176.300 -0.453 0.000 1.062 259 R CA -0.443 55.166 56.100 -0.818 0.000 0.902 259 R CB 0.134 29.587 30.300 -1.412 0.000 1.050 259 R HN 0.412 nan 8.270 nan 0.000 0.461 260 I N 3.993 124.527 120.570 -0.060 0.000 2.392 260 I HA 0.273 4.449 4.170 0.009 0.000 0.295 260 I C 0.289 176.594 176.117 0.313 0.000 0.985 260 I CA -0.710 60.685 61.300 0.158 0.000 1.221 260 I CB 1.359 39.465 38.000 0.176 0.000 1.366 260 I HN 0.195 nan 8.210 nan 0.000 0.467 261 I N 5.051 125.749 120.570 0.214 0.000 2.321 261 I HA 0.226 4.402 4.170 0.009 0.000 0.291 261 I C -0.363 175.823 176.117 0.115 0.000 0.998 261 I CA -0.154 61.227 61.300 0.135 0.000 1.227 261 I CB 1.109 39.125 38.000 0.027 0.000 1.368 261 I HN 0.491 nan 8.210 nan 0.000 0.466 262 D N 6.316 126.806 120.400 0.149 0.000 2.414 262 D HA 0.348 4.993 4.640 0.009 0.000 0.232 262 D C -1.256 175.069 176.300 0.042 0.000 1.070 262 D CA -0.017 54.138 54.000 0.258 0.000 0.839 262 D CB 1.331 42.319 40.800 0.313 0.000 1.079 262 D HN 0.576 nan 8.370 nan 0.000 0.521 263 C N 3.559 122.817 119.300 -0.068 0.000 2.880 263 C HA 0.955 5.421 4.460 0.009 0.000 0.320 263 C C -1.461 173.591 174.990 0.104 0.000 1.176 263 C CA -0.072 58.864 59.018 -0.137 0.000 1.390 263 C CB 0.455 27.855 27.740 -0.567 0.000 1.846 263 C HN 0.749 nan 8.230 nan 0.000 0.478 264 A N 3.796 126.710 122.820 0.157 0.000 2.594 264 A HA 0.964 5.290 4.320 0.009 0.000 0.295 264 A C -1.262 176.261 177.584 -0.101 0.000 1.071 264 A CA -0.397 51.689 52.037 0.083 0.000 0.685 264 A CB 1.078 20.035 19.000 -0.071 0.000 1.285 264 A HN 1.790 nan 8.150 nan 0.000 0.405 265 F N -1.314 118.362 119.950 -0.457 0.000 2.664 265 F HA 0.888 5.420 4.527 0.009 0.000 0.317 265 F C -0.403 174.916 175.800 -0.802 0.000 1.108 265 F CA -0.891 56.538 58.000 -0.952 0.000 0.957 265 F CB 1.234 39.731 39.000 -0.838 0.000 1.365 265 F HN 0.381 nan 8.300 nan 0.000 0.475 266 T N 1.704 115.711 114.554 -0.912 0.000 2.823 266 T HA 0.641 4.997 4.350 0.009 0.000 0.279 266 T C -0.950 173.579 174.700 -0.284 0.000 0.998 266 T CA -0.599 61.141 62.100 -0.600 0.000 0.994 266 T CB 1.744 70.255 68.868 -0.595 0.000 0.960 266 T HN 0.575 nan 8.240 nan 0.000 0.448 267 V N 4.115 123.836 119.914 -0.323 0.000 2.435 267 V HA 0.732 4.858 4.120 0.009 0.000 0.290 267 V C 0.415 176.203 176.094 -0.510 0.000 1.030 267 V CA -0.578 61.525 62.300 -0.329 0.000 0.881 267 V CB 1.506 33.135 31.823 -0.324 0.000 0.983 267 V HN 1.163 nan 8.190 nan 0.000 0.445 268 T N 0.633 114.838 114.554 -0.581 0.000 2.883 268 T HA 0.694 5.049 4.350 0.009 0.000 0.296 268 T C -0.292 173.942 174.700 -0.776 0.000 1.117 268 T CA -0.402 61.339 62.100 -0.599 0.000 1.006 268 T CB 1.906 70.636 68.868 -0.229 0.000 1.191 268 T HN 0.152 nan 8.240 nan 0.000 0.508 269 F N -0.598 119.286 119.950 -0.111 0.000 2.819 269 F HA 0.453 4.986 4.527 0.010 0.000 0.325 269 F C 0.841 176.492 175.800 -0.247 0.000 1.041 269 F CA -0.787 57.135 58.000 -0.130 0.000 1.184 269 F CB 0.288 39.208 39.000 -0.133 0.000 1.019 269 F HN 0.473 nan 8.300 nan 0.000 0.590 270 N N 3.133 121.675 118.700 -0.265 0.000 2.426 270 N HA 0.212 4.957 4.740 0.009 0.000 0.275 270 N C -1.980 173.482 175.510 -0.081 0.000 1.019 270 N CA -2.111 50.789 53.050 -0.250 0.000 0.941 270 N CB 1.814 40.045 38.487 -0.425 0.000 1.123 270 N HN -0.136 nan 8.380 nan 0.000 0.486 271 P HA -0.103 nan 4.420 nan 0.000 0.234 271 P C 0.890 178.143 177.300 -0.079 0.000 1.167 271 P CA 0.795 63.886 63.100 -0.015 0.000 0.763 271 P CB 0.180 31.893 31.700 0.022 0.000 0.835 272 K N -0.122 120.158 120.400 -0.199 0.000 2.211 272 K HA -0.177 4.148 4.320 0.009 0.000 0.204 272 K C 0.990 177.380 176.600 -0.349 0.000 1.047 272 K CA 1.379 57.481 56.287 -0.308 0.000 0.935 272 K CB -0.948 31.280 32.500 -0.454 0.000 0.728 272 K HN 0.125 nan 8.250 nan 0.000 0.452 273 Y N 1.760 121.982 120.300 -0.130 0.000 2.471 273 Y HA 0.068 4.624 4.550 0.009 0.000 0.286 273 Y C 1.172 177.024 175.900 -0.079 0.000 1.188 273 Y CA -0.141 57.878 58.100 -0.135 0.000 1.286 273 Y CB -0.034 38.311 38.460 -0.191 0.000 1.072 273 Y HN 0.109 nan 8.280 nan 0.000 0.517 274 D N -0.227 120.206 120.400 0.055 0.000 2.123 274 D HA -0.155 4.490 4.640 0.009 0.000 0.196 274 D C 1.971 178.291 176.300 0.034 0.000 0.992 274 D CA 1.919 55.944 54.000 0.042 0.000 0.833 274 D CB -0.295 40.520 40.800 0.026 0.000 0.954 274 D HN 0.237 nan 8.370 nan 0.000 0.455 275 T N 0.946 115.527 114.554 0.045 0.000 2.867 275 T HA -0.104 4.251 4.350 0.009 0.000 0.268 275 T C 1.875 176.579 174.700 0.005 0.000 1.057 275 T CA 0.359 62.495 62.100 0.059 0.000 1.136 275 T CB -0.208 68.728 68.868 0.114 0.000 0.874 275 T HN 0.043 nan 8.240 nan 0.000 0.466 276 L N 0.772 122.014 121.223 0.031 0.000 2.083 276 L HA 0.052 4.398 4.340 0.009 0.000 0.209 276 L C 1.941 178.790 176.870 -0.035 0.000 1.083 276 L CA 1.525 56.367 54.840 0.005 0.000 0.752 276 L CB -0.720 41.374 42.059 0.059 0.000 0.899 276 L HN 0.103 nan 8.230 nan 0.000 0.433 277 L N -0.125 121.104 121.223 0.009 0.000 2.056 277 L HA -0.185 4.160 4.340 0.009 0.000 0.207 277 L C 2.595 179.423 176.870 -0.069 0.000 1.078 277 L CA 1.897 56.778 54.840 0.068 0.000 0.749 277 L CB -0.930 41.198 42.059 0.115 0.000 0.901 277 L HN 0.345 nan 8.230 nan 0.000 0.433 278 K N -0.461 119.851 120.400 -0.147 0.000 2.097 278 K HA -0.170 4.155 4.320 0.009 0.000 0.206 278 K C 2.096 178.384 176.600 -0.519 0.000 1.049 278 K CA 1.242 57.379 56.287 -0.249 0.000 0.933 278 K CB -0.102 32.334 32.500 -0.106 0.000 0.717 278 K HN 0.267 nan 8.250 nan 0.000 0.442 279 A N 0.547 122.910 122.820 -0.761 0.000 1.883 279 A HA -0.128 4.197 4.320 0.009 0.000 0.217 279 A C 2.214 179.494 177.584 -0.507 0.000 1.186 279 A CA 1.842 53.150 52.037 -1.216 0.000 0.624 279 A CB -0.636 17.895 19.000 -0.781 0.000 0.822 279 A HN 0.181 nan 8.150 nan 0.000 0.444 280 V N -0.030 119.734 119.914 -0.250 0.000 2.379 280 V HA -0.194 3.932 4.120 0.009 0.000 0.245 280 V C 2.481 178.522 176.094 -0.088 0.000 1.044 280 V CA 2.137 64.394 62.300 -0.071 0.000 1.036 280 V CB -0.616 31.247 31.823 0.066 0.000 0.664 280 V HN 0.654 nan 8.190 nan 0.000 0.453 281 K N 0.148 120.370 120.400 -0.295 0.000 2.063 281 K HA -0.279 4.046 4.320 0.009 0.000 0.208 281 K C 1.985 178.427 176.600 -0.263 0.000 1.048 281 K CA 2.073 58.027 56.287 -0.555 0.000 0.928 281 K CB -0.274 31.661 32.500 -0.942 0.000 0.713 281 K HN 0.428 nan 8.250 nan 0.000 0.442 282 D N 0.011 120.286 120.400 -0.209 0.000 2.144 282 D HA -0.094 4.551 4.640 0.009 0.000 0.199 282 D C 1.647 177.930 176.300 -0.029 0.000 0.984 282 D CA 1.315 55.270 54.000 -0.075 0.000 0.834 282 D CB -0.040 40.771 40.800 0.019 0.000 0.955 282 D HN 0.323 nan 8.370 nan 0.000 0.465 283 A N -0.595 122.198 122.820 -0.045 0.000 1.898 283 A HA -0.127 4.199 4.320 0.009 0.000 0.216 283 A C 2.381 179.962 177.584 -0.004 0.000 1.181 283 A CA 2.104 54.139 52.037 -0.003 0.000 0.620 283 A CB -0.912 18.087 19.000 -0.002 0.000 0.819 283 A HN 0.291 nan 8.150 nan 0.000 0.442 284 T N 0.687 115.233 114.554 -0.014 0.000 2.777 284 T HA -0.116 4.240 4.350 0.009 0.000 0.266 284 T C 1.827 176.541 174.700 0.023 0.000 1.040 284 T CA 1.443 63.551 62.100 0.013 0.000 1.141 284 T CB -0.374 68.520 68.868 0.043 0.000 0.868 284 T HN 0.475 nan 8.240 nan 0.000 0.444 285 N N 0.759 119.463 118.700 0.007 0.000 2.244 285 N HA -0.050 4.696 4.740 0.009 0.000 0.183 285 N C 2.017 177.526 175.510 -0.002 0.000 1.016 285 N CA 1.109 54.165 53.050 0.009 0.000 0.866 285 N CB -0.575 37.907 38.487 -0.009 0.000 0.980 285 N HN 0.345 nan 8.380 nan 0.000 0.430 286 T N -0.157 114.397 114.554 0.001 0.000 2.777 286 T HA -0.059 4.297 4.350 0.009 0.000 0.266 286 T C 1.889 176.585 174.700 -0.007 0.000 1.040 286 T CA 1.382 63.482 62.100 0.001 0.000 1.141 286 T CB -0.579 68.298 68.868 0.014 0.000 0.868 286 T HN 0.369 nan 8.240 nan 0.000 0.444 287 G N 1.187 109.983 108.800 -0.007 0.000 2.422 287 G HA2 -0.119 3.847 3.960 0.009 0.000 0.218 287 G HA3 -0.119 3.847 3.960 0.009 0.000 0.218 287 G C 1.526 176.407 174.900 -0.032 0.000 1.146 287 G CA 0.412 45.500 45.100 -0.020 0.000 0.769 287 G HN 0.484 nan 8.290 nan 0.000 0.547 288 I N 0.246 120.805 120.570 -0.019 0.000 2.226 288 I HA -0.150 4.026 4.170 0.009 0.000 0.245 288 I C 2.780 178.870 176.117 -0.045 0.000 1.100 288 I CA 1.191 62.473 61.300 -0.031 0.000 1.374 288 I CB -0.112 37.879 38.000 -0.016 0.000 1.057 288 I HN 0.106 nan 8.210 nan 0.000 0.413 289 K N -0.119 120.259 120.400 -0.036 0.000 2.148 289 K HA -0.114 4.212 4.320 0.009 0.000 0.204 289 K C 2.167 178.750 176.600 -0.028 0.000 1.050 289 K CA 1.266 57.530 56.287 -0.038 0.000 0.942 289 K CB -0.196 32.286 32.500 -0.030 0.000 0.724 289 K HN 0.387 nan 8.250 nan 0.000 0.446 290 C N 1.052 120.335 119.300 -0.027 0.000 2.446 290 C HA 0.134 4.599 4.460 0.009 0.000 0.279 290 C C 1.483 176.454 174.990 -0.031 0.000 1.366 290 C CA -0.599 58.403 59.018 -0.025 0.000 1.763 290 C CB -0.786 26.937 27.740 -0.029 0.000 1.929 290 C HN 0.414 nan 8.230 nan 0.000 0.509 291 A N 0.349 123.140 122.820 -0.048 0.000 2.466 291 A HA 0.518 4.843 4.320 0.009 0.000 0.238 291 A C 0.539 178.136 177.584 0.022 0.000 1.074 291 A CA 1.037 53.033 52.037 -0.069 0.000 0.774 291 A CB -0.281 18.653 19.000 -0.110 0.000 1.015 291 A HN 0.850 nan 8.150 nan 0.000 0.498 292 G N -0.233 108.577 108.800 0.016 0.000 2.338 292 G HA2 0.439 4.405 3.960 0.009 0.000 0.295 292 G HA3 0.439 4.405 3.960 0.009 0.000 0.295 292 G C -0.868 173.971 174.900 -0.102 0.000 1.461 292 G CA -0.930 44.246 45.100 0.127 0.000 0.817 292 G HN 0.756 nan 8.290 nan 0.000 0.556 293 I N 1.269 121.600 120.570 -0.398 0.000 2.683 293 I HA 0.141 4.316 4.170 0.009 0.000 0.286 293 I C 0.531 176.520 176.117 -0.212 0.000 1.175 293 I CA 0.713 61.819 61.300 -0.323 0.000 1.429 293 I CB 0.575 38.271 38.000 -0.508 0.000 1.371 293 I HN 0.638 nan 8.210 nan 0.000 0.569 294 D N 2.527 122.855 120.400 -0.120 0.000 3.028 294 D HA -0.136 4.509 4.640 0.009 0.000 0.207 294 D C -0.269 175.992 176.300 -0.066 0.000 1.100 294 D CA 0.546 54.498 54.000 -0.080 0.000 0.995 294 D CB -1.124 39.626 40.800 -0.084 0.000 1.108 294 D HN 0.176 nan 8.370 nan 0.000 0.421 295 V N 0.962 120.832 119.914 -0.073 0.000 2.583 295 V HA 0.193 4.318 4.120 0.009 0.000 0.287 295 V C 1.145 177.205 176.094 -0.057 0.000 1.051 295 V CA -0.169 62.094 62.300 -0.061 0.000 1.010 295 V CB 1.259 33.041 31.823 -0.067 0.000 0.988 295 V HN -0.001 nan 8.190 nan 0.000 0.478 296 R N 3.785 124.259 120.500 -0.043 0.000 2.389 296 R HA 0.274 4.619 4.340 0.009 0.000 0.295 296 R C 1.011 177.284 176.300 -0.045 0.000 1.075 296 R CA -0.358 55.721 56.100 -0.034 0.000 1.005 296 R CB 0.376 30.663 30.300 -0.022 0.000 0.987 296 R HN 0.605 nan 8.270 nan 0.000 0.452 297 L N 2.120 123.319 121.223 -0.041 0.000 2.131 297 L HA -0.267 4.078 4.340 0.009 0.000 0.210 297 L C 2.407 179.259 176.870 -0.030 0.000 1.092 297 L CA 1.193 56.003 54.840 -0.050 0.000 0.759 297 L CB -0.541 41.507 42.059 -0.020 0.000 0.903 297 L HN 0.896 nan 8.230 nan 0.000 0.435 298 C N -1.784 117.506 119.300 -0.016 0.000 2.422 298 C HA -0.096 4.370 4.460 0.009 0.000 0.279 298 C C 2.169 177.151 174.990 -0.013 0.000 1.305 298 C CA 0.159 59.172 59.018 -0.010 0.000 1.757 298 C CB -0.910 26.827 27.740 -0.004 0.000 1.962 298 C HN 0.464 nan 8.230 nan 0.000 0.499 299 D N 1.483 121.871 120.400 -0.019 0.000 2.144 299 D HA -0.058 4.587 4.640 0.009 0.000 0.200 299 D C 2.415 178.701 176.300 -0.023 0.000 0.978 299 D CA 1.284 55.273 54.000 -0.019 0.000 0.833 299 D CB -0.327 40.459 40.800 -0.023 0.000 0.961 299 D HN 0.456 nan 8.370 nan 0.000 0.470 300 V N 0.980 120.873 119.914 -0.036 0.000 2.295 300 V HA -0.153 3.973 4.120 0.009 0.000 0.246 300 V C 2.579 178.660 176.094 -0.021 0.000 1.049 300 V CA 2.029 64.305 62.300 -0.040 0.000 1.024 300 V CB -1.126 30.652 31.823 -0.073 0.000 0.648 300 V HN 0.233 nan 8.190 nan 0.000 0.447 301 G N -0.598 108.193 108.800 -0.015 0.000 2.446 301 G HA2 -0.340 3.626 3.960 0.009 0.000 0.217 301 G HA3 -0.340 3.626 3.960 0.009 0.000 0.217 301 G C 1.533 176.437 174.900 0.005 0.000 1.168 301 G CA 1.125 46.225 45.100 0.000 0.000 0.771 301 G HN 0.572 nan 8.290 nan 0.000 0.551 302 E N 0.340 120.541 120.200 0.002 0.000 2.085 302 E HA -0.063 4.293 4.350 0.009 0.000 0.194 302 E C 2.798 179.403 176.600 0.008 0.000 0.994 302 E CA 1.094 57.497 56.400 0.006 0.000 0.801 302 E CB -0.268 29.433 29.700 0.002 0.000 0.743 302 E HN 0.361 nan 8.360 nan 0.000 0.453 303 A N 0.868 123.690 122.820 0.003 0.000 1.877 303 A HA -0.187 4.138 4.320 0.009 0.000 0.216 303 A C 2.180 179.773 177.584 0.015 0.000 1.186 303 A CA 1.469 53.509 52.037 0.006 0.000 0.620 303 A CB -0.690 18.308 19.000 -0.003 0.000 0.822 303 A HN 0.336 nan 8.150 nan 0.000 0.443 304 I N -0.597 119.981 120.570 0.013 0.000 2.163 304 I HA -0.343 3.833 4.170 0.009 0.000 0.243 304 I C 2.863 179.001 176.117 0.036 0.000 1.085 304 I CA 2.031 63.344 61.300 0.023 0.000 1.347 304 I CB -0.315 37.696 38.000 0.018 0.000 1.044 304 I HN 0.567 nan 8.210 nan 0.000 0.408 305 Q N 0.873 120.692 119.800 0.033 0.000 2.119 305 Q HA -0.281 4.065 4.340 0.009 0.000 0.201 305 Q C 2.135 178.163 176.000 0.048 0.000 0.972 305 Q CA 1.826 57.653 55.803 0.041 0.000 0.847 305 Q CB -0.071 28.686 28.738 0.032 0.000 0.903 305 Q HN 0.502 nan 8.270 nan 0.000 0.433 306 E N -0.594 119.629 120.200 0.038 0.000 2.085 306 E HA -0.185 4.170 4.350 0.009 0.000 0.194 306 E C 1.904 178.537 176.600 0.055 0.000 0.994 306 E CA 1.513 57.935 56.400 0.037 0.000 0.801 306 E CB 0.083 29.797 29.700 0.022 0.000 0.743 306 E HN 0.282 nan 8.360 nan 0.000 0.453 307 V N 1.081 121.037 119.914 0.070 0.000 2.307 307 V HA -0.270 3.856 4.120 0.009 0.000 0.245 307 V C 2.497 178.717 176.094 0.210 0.000 1.045 307 V CA 1.989 64.361 62.300 0.120 0.000 1.024 307 V CB -0.456 31.433 31.823 0.111 0.000 0.651 307 V HN 0.439 nan 8.190 nan 0.000 0.449 308 M N 0.163 119.852 119.600 0.149 0.000 2.108 308 M HA -0.208 4.278 4.480 0.009 0.000 0.261 308 M C 1.905 178.328 176.300 0.204 0.000 1.066 308 M CA 1.959 57.352 55.300 0.154 0.000 1.107 308 M CB -0.306 32.338 32.600 0.073 0.000 1.356 308 M HN 0.305 nan 8.290 nan 0.000 0.406 309 E N -0.429 119.855 120.200 0.140 0.000 2.482 309 E HA -0.066 4.289 4.350 0.009 0.000 0.196 309 E C 1.714 178.375 176.600 0.102 0.000 1.047 309 E CA 0.770 57.238 56.400 0.114 0.000 0.869 309 E CB -0.047 29.696 29.700 0.071 0.000 0.836 309 E HN 0.704 nan 8.360 nan 0.000 0.520 310 S N -0.250 115.512 115.700 0.103 0.000 2.561 310 S HA -0.060 4.416 4.470 0.009 0.000 0.225 310 S C 0.330 174.870 174.600 -0.100 0.000 0.977 310 S CA 0.038 58.227 58.200 -0.019 0.000 0.926 310 S CB -0.138 63.008 63.200 -0.091 0.000 0.769 310 S HN 0.096 nan 8.310 nan 0.000 0.533 311 Y N 2.671 122.987 120.300 0.027 0.000 2.342 311 Y HA 0.478 5.033 4.550 0.009 0.000 0.334 311 Y C 0.334 176.262 175.900 0.048 0.000 1.067 311 Y CA -1.044 57.075 58.100 0.033 0.000 1.128 311 Y CB 1.168 39.648 38.460 0.033 0.000 1.200 311 Y HN 0.356 nan 8.280 nan 0.000 0.464 312 E N 2.122 122.432 120.200 0.182 0.000 2.222 312 E HA 0.701 5.057 4.350 0.009 0.000 0.267 312 E C -1.521 175.179 176.600 0.167 0.000 0.884 312 E CA -1.217 55.275 56.400 0.153 0.000 0.764 312 E CB 2.288 32.041 29.700 0.088 0.000 1.169 312 E HN 0.361 nan 8.360 nan 0.000 0.413 313 V N -0.873 119.153 119.914 0.187 0.000 3.001 313 V HA 0.639 4.765 4.120 0.009 0.000 0.314 313 V C -0.745 175.462 176.094 0.189 0.000 1.099 313 V CA -0.930 61.476 62.300 0.177 0.000 0.989 313 V CB 1.796 33.727 31.823 0.179 0.000 1.040 313 V HN 0.939 nan 8.190 nan 0.000 0.434 314 E N 2.379 122.658 120.200 0.131 0.000 2.218 314 E HA 0.684 5.039 4.350 0.009 0.000 0.263 314 E C -1.666 174.987 176.600 0.088 0.000 0.879 314 E CA -0.756 55.708 56.400 0.107 0.000 0.762 314 E CB 1.863 31.591 29.700 0.046 0.000 1.166 314 E HN 0.829 nan 8.360 nan 0.000 0.415 315 I N 4.162 124.823 120.570 0.151 0.000 2.468 315 I HA 0.203 4.378 4.170 0.009 0.000 0.285 315 I C -0.733 175.446 176.117 0.104 0.000 1.039 315 I CA -0.741 60.602 61.300 0.071 0.000 1.074 315 I CB 1.790 39.841 38.000 0.086 0.000 1.228 315 I HN 0.615 nan 8.210 nan 0.000 0.436 316 D N 5.363 125.775 120.400 0.020 0.000 2.689 316 D HA -0.191 4.455 4.640 0.009 0.000 0.237 316 D C 1.117 177.446 176.300 0.048 0.000 1.148 316 D CA 1.681 55.705 54.000 0.039 0.000 0.656 316 D CB -0.831 40.014 40.800 0.076 0.000 1.050 316 D HN 1.184 nan 8.370 nan 0.000 0.426 317 G N -0.314 108.502 108.800 0.027 0.000 2.159 317 G HA2 -0.359 3.607 3.960 0.009 0.000 0.256 317 G HA3 -0.359 3.607 3.960 0.009 0.000 0.256 317 G C 0.268 175.158 174.900 -0.016 0.000 0.977 317 G CA 0.786 45.891 45.100 0.008 0.000 0.652 317 G HN 0.645 nan 8.290 nan 0.000 0.531 318 K N 0.807 121.194 120.400 -0.021 0.000 2.316 318 K HA 0.657 4.982 4.320 0.009 0.000 0.251 318 K C 0.360 176.810 176.600 -0.250 0.000 0.934 318 K CA -0.019 56.173 56.287 -0.157 0.000 0.802 318 K CB 1.357 33.730 32.500 -0.212 0.000 1.171 318 K HN 0.262 nan 8.250 nan 0.000 0.426 319 T N -0.101 114.261 114.554 -0.320 0.000 2.929 319 T HA 0.510 4.866 4.350 0.009 0.000 0.284 319 T C -0.859 173.604 174.700 -0.394 0.000 1.014 319 T CA -0.495 61.477 62.100 -0.213 0.000 1.051 319 T CB 0.583 69.403 68.868 -0.079 0.000 1.028 319 T HN 0.430 nan 8.240 nan 0.000 0.485 320 Y N -0.112 120.224 120.300 0.059 0.000 2.492 320 Y HA 0.444 5.000 4.550 0.009 0.000 0.346 320 Y C 0.073 176.013 175.900 0.066 0.000 0.997 320 Y CA -1.197 56.941 58.100 0.063 0.000 1.025 320 Y CB 2.261 40.771 38.460 0.083 0.000 1.263 320 Y HN 0.773 nan 8.280 nan 0.000 0.454 321 Q N 2.287 122.212 119.800 0.208 0.000 2.279 321 Q HA 0.470 4.816 4.340 0.009 0.000 0.256 321 Q C -1.104 174.994 176.000 0.164 0.000 0.937 321 Q CA -0.583 55.315 55.803 0.159 0.000 0.933 321 Q CB 1.029 29.831 28.738 0.107 0.000 1.189 321 Q HN 0.641 nan 8.270 nan 0.000 0.417 322 V N 5.699 125.706 119.914 0.156 0.000 2.529 322 V HA 0.015 4.140 4.120 0.009 0.000 0.292 322 V C 0.298 176.447 176.094 0.091 0.000 1.028 322 V CA 0.345 62.713 62.300 0.114 0.000 1.074 322 V CB 0.197 32.081 31.823 0.103 0.000 0.958 322 V HN 0.746 nan 8.190 nan 0.000 0.481 323 K N 5.965 126.405 120.400 0.066 0.000 2.259 323 K HA 0.633 4.958 4.320 0.009 0.000 0.252 323 K C -3.112 173.516 176.600 0.047 0.000 0.936 323 K CA -2.238 54.083 56.287 0.056 0.000 0.810 323 K CB 2.263 34.792 32.500 0.049 0.000 1.143 323 K HN 0.280 nan 8.250 nan 0.000 0.427 324 P HA 0.094 nan 4.420 nan 0.000 0.269 324 P C -0.371 176.953 177.300 0.041 0.000 1.209 324 P CA -0.131 63.003 63.100 0.056 0.000 0.776 324 P CB 0.395 32.127 31.700 0.054 0.000 0.876 325 I N 3.885 124.484 120.570 0.049 0.000 2.347 325 I HA 0.106 4.281 4.170 0.009 0.000 0.294 325 I C 2.010 178.115 176.117 -0.020 0.000 1.090 325 I CA -0.149 61.144 61.300 -0.013 0.000 1.314 325 I CB 0.427 38.374 38.000 -0.088 0.000 1.423 325 I HN 0.448 nan 8.210 nan 0.000 0.503 326 R N 5.314 125.802 120.500 -0.020 0.000 2.189 326 R HA -0.102 4.243 4.340 0.009 0.000 0.223 326 R C 0.690 176.974 176.300 -0.027 0.000 1.092 326 R CA 1.184 57.278 56.100 -0.011 0.000 0.989 326 R CB -0.237 30.059 30.300 -0.007 0.000 0.876 326 R HN 0.674 nan 8.270 nan 0.000 0.457 327 N N 0.919 119.584 118.700 -0.058 0.000 2.273 327 N HA 0.127 4.873 4.740 0.009 0.000 0.231 327 N C -0.371 175.072 175.510 -0.112 0.000 1.134 327 N CA -0.142 52.866 53.050 -0.071 0.000 0.856 327 N CB 0.322 38.766 38.487 -0.071 0.000 1.068 327 N HN 0.204 nan 8.380 nan 0.000 0.510 328 L N 0.314 121.464 121.223 -0.120 0.000 2.333 328 L HA 0.519 4.865 4.340 0.009 0.000 0.269 328 L C -0.802 176.078 176.870 0.016 0.000 1.010 328 L CA -0.883 53.872 54.840 -0.143 0.000 0.818 328 L CB 1.667 43.484 42.059 -0.403 0.000 1.306 328 L HN 0.034 nan 8.230 nan 0.000 0.430 329 N N -0.286 118.462 118.700 0.080 0.000 2.823 329 N HA 0.548 5.294 4.740 0.009 0.000 0.251 329 N C -0.534 175.096 175.510 0.201 0.000 1.392 329 N CA -0.722 52.401 53.050 0.120 0.000 0.864 329 N CB 1.178 39.710 38.487 0.076 0.000 1.481 329 N HN 0.628 nan 8.380 nan 0.000 0.508 330 G N -1.122 107.775 108.800 0.162 0.000 2.563 330 G HA2 0.556 4.521 3.960 0.009 0.000 0.283 330 G HA3 0.556 4.521 3.960 0.009 0.000 0.283 330 G C -0.943 174.083 174.900 0.211 0.000 1.309 330 G CA 0.003 45.182 45.100 0.133 0.000 1.022 330 G HN 0.948 nan 8.290 nan 0.000 0.501 331 H N -2.982 116.204 119.070 0.193 0.000 3.094 331 H HA 0.562 5.124 4.556 0.010 0.000 0.346 331 H C -0.200 175.208 175.328 0.133 0.000 1.238 331 H CA -0.532 55.618 56.048 0.170 0.000 1.209 331 H CB 0.504 30.356 29.762 0.150 0.000 1.911 331 H HN 0.642 nan 8.280 nan 0.000 0.540 332 S N 1.679 117.401 115.700 0.037 0.000 2.584 332 S HA 0.437 4.912 4.470 0.009 0.000 0.270 332 S C 0.065 174.638 174.600 -0.045 0.000 1.346 332 S CA -0.603 57.363 58.200 -0.390 0.000 1.018 332 S CB 0.380 63.270 63.200 -0.518 0.000 0.899 332 S HN 0.553 nan 8.310 nan 0.000 0.542 333 I N 1.250 121.757 120.570 -0.105 0.000 2.465 333 I HA 0.617 4.793 4.170 0.009 0.000 0.291 333 I C 0.695 176.817 176.117 0.008 0.000 1.014 333 I CA -0.562 60.758 61.300 0.034 0.000 1.093 333 I CB 2.026 40.082 38.000 0.093 0.000 1.267 333 I HN 0.894 nan 8.210 nan 0.000 0.431 334 G N 3.535 112.333 108.800 -0.005 0.000 2.788 334 G HA2 0.374 4.340 3.960 0.009 0.000 0.293 334 G HA3 0.374 4.340 3.960 0.009 0.000 0.293 334 G C -1.295 173.613 174.900 0.014 0.000 1.305 334 G CA -0.545 44.549 45.100 -0.010 0.000 1.005 334 G HN 0.536 nan 8.290 nan 0.000 0.496 335 Q N -0.481 119.341 119.800 0.037 0.000 2.271 335 Q HA 0.163 4.509 4.340 0.009 0.000 0.273 335 Q C -0.537 175.553 176.000 0.150 0.000 1.051 335 Q CA 0.055 55.863 55.803 0.009 0.000 0.901 335 Q CB -0.084 28.691 28.738 0.061 0.000 1.174 335 Q HN 0.559 nan 8.270 nan 0.000 0.385 336 Y N 1.112 121.437 120.300 0.042 0.000 4.079 336 Y HA -0.318 4.238 4.550 0.010 0.000 0.223 336 Y C 0.023 176.007 175.900 0.140 0.000 1.155 336 Y CA 1.180 59.319 58.100 0.066 0.000 1.805 336 Y CB -1.176 37.348 38.460 0.106 0.000 1.571 336 Y HN 0.618 nan 8.280 nan 0.000 0.654 337 R N 0.552 121.111 120.500 0.099 0.000 2.680 337 R HA 0.364 4.710 4.340 0.009 0.000 0.278 337 R C 0.763 177.010 176.300 -0.089 0.000 1.582 337 R CA -0.503 55.557 56.100 -0.067 0.000 1.177 337 R CB 0.153 30.182 30.300 -0.452 0.000 1.232 337 R HN 0.228 nan 8.270 nan 0.000 0.528 338 I N 1.820 122.314 120.570 -0.127 0.000 2.335 338 I HA -0.169 4.007 4.170 0.009 0.000 0.251 338 I C -0.162 175.796 176.117 -0.265 0.000 1.129 338 I CA 1.702 62.879 61.300 -0.205 0.000 1.402 338 I CB 0.009 37.763 38.000 -0.410 0.000 1.069 338 I HN 0.569 nan 8.210 nan 0.000 0.424 339 H N -0.566 118.416 119.070 -0.147 0.000 2.786 339 H HA 0.556 5.117 4.556 0.009 0.000 0.284 339 H C 0.781 176.041 175.328 -0.112 0.000 1.104 339 H CA 0.012 55.969 56.048 -0.152 0.000 1.339 339 H CB 1.174 30.811 29.762 -0.207 0.000 1.427 339 H HN 0.138 nan 8.280 nan 0.000 0.497 340 A N 2.354 125.191 122.820 0.028 0.000 2.178 340 A HA 0.345 4.671 4.320 0.009 0.000 0.211 340 A C 1.929 179.483 177.584 -0.050 0.000 1.157 340 A CA 0.899 52.885 52.037 -0.086 0.000 0.780 340 A CB 0.127 19.070 19.000 -0.096 0.000 0.828 340 A HN 0.898 nan 8.150 nan 0.000 0.476 341 G N -1.174 107.631 108.800 0.009 0.000 2.901 341 G HA2 -0.080 3.886 3.960 0.009 0.000 0.194 341 G HA3 -0.080 3.886 3.960 0.009 0.000 0.194 341 G C 0.178 175.103 174.900 0.042 0.000 1.020 341 G CA -0.144 44.967 45.100 0.018 0.000 0.787 341 G HN 0.384 nan 8.290 nan 0.000 0.477 342 K N 1.540 121.977 120.400 0.061 0.000 2.110 342 K HA 0.622 4.947 4.320 0.009 0.000 0.263 342 K C -0.200 176.496 176.600 0.161 0.000 0.975 342 K CA 0.107 56.462 56.287 0.113 0.000 0.895 342 K CB 1.615 34.218 32.500 0.171 0.000 1.060 342 K HN 0.289 nan 8.250 nan 0.000 0.448 343 T N -2.239 112.401 114.554 0.144 0.000 2.887 343 T HA 0.423 4.779 4.350 0.009 0.000 0.288 343 T C -0.370 174.409 174.700 0.132 0.000 1.021 343 T CA -0.905 61.280 62.100 0.142 0.000 1.000 343 T CB 1.314 70.228 68.868 0.076 0.000 1.034 343 T HN 0.140 nan 8.240 nan 0.000 0.467 344 V N 4.577 124.567 119.914 0.128 0.000 2.311 344 V HA 0.398 4.524 4.120 0.009 0.000 0.275 344 V C -2.021 174.102 176.094 0.049 0.000 1.022 344 V CA -1.926 60.410 62.300 0.059 0.000 0.830 344 V CB 0.655 32.496 31.823 0.029 0.000 1.012 344 V HN 0.807 nan 8.190 nan 0.000 0.452 345 P HA 0.240 nan 4.420 nan 0.000 0.272 345 P C 0.477 177.794 177.300 0.029 0.000 1.230 345 P CA -0.040 63.077 63.100 0.029 0.000 0.788 345 P CB 1.189 32.900 31.700 0.018 0.000 0.949 346 I N -0.957 119.636 120.570 0.038 0.000 4.009 346 I HA 0.336 4.512 4.170 0.009 0.000 0.331 346 I C 0.459 176.597 176.117 0.034 0.000 1.462 346 I CA -0.436 60.889 61.300 0.042 0.000 1.117 346 I CB -0.202 37.840 38.000 0.070 0.000 1.091 346 I HN 0.121 nan 8.210 nan 0.000 0.410 347 I N -0.829 119.755 120.570 0.025 0.000 3.145 347 I HA 0.538 4.713 4.170 0.009 0.000 0.313 347 I C -0.258 175.867 176.117 0.014 0.000 1.122 347 I CA -1.183 60.129 61.300 0.020 0.000 0.987 347 I CB 1.746 39.757 38.000 0.018 0.000 1.236 347 I HN 0.037 nan 8.210 nan 0.000 0.453 348 K N 1.073 121.481 120.400 0.012 0.000 2.230 348 K HA 0.559 4.885 4.320 0.009 0.000 0.253 348 K C 0.672 177.275 176.600 0.006 0.000 1.008 348 K CA 0.221 56.513 56.287 0.008 0.000 0.910 348 K CB 0.523 33.027 32.500 0.008 0.000 0.994 348 K HN 1.255 nan 8.250 nan 0.000 0.495 349 G N 0.136 108.939 108.800 0.004 0.000 2.184 349 G HA2 -0.167 3.799 3.960 0.009 0.000 0.206 349 G HA3 -0.167 3.799 3.960 0.009 0.000 0.206 349 G C 0.369 175.271 174.900 0.004 0.000 0.995 349 G CA -0.236 44.866 45.100 0.003 0.000 0.651 349 G HN 1.000 nan 8.290 nan 0.000 0.511 350 G N -0.455 108.348 108.800 0.004 0.000 2.509 350 G HA2 0.587 4.552 3.960 0.009 0.000 0.269 350 G HA3 0.587 4.552 3.960 0.009 0.000 0.269 350 G C -0.058 174.846 174.900 0.006 0.000 1.416 350 G CA -0.287 44.816 45.100 0.006 0.000 1.052 350 G HN 0.419 nan 8.290 nan 0.000 0.542 351 E N -0.665 119.541 120.200 0.010 0.000 2.343 351 E HA 0.401 4.757 4.350 0.009 0.000 0.269 351 E C 0.513 177.117 176.600 0.007 0.000 1.047 351 E CA -0.207 56.199 56.400 0.010 0.000 0.874 351 E CB 1.542 31.252 29.700 0.017 0.000 1.033 351 E HN 0.397 nan 8.360 nan 0.000 0.409 352 A N 2.685 125.508 122.820 0.005 0.000 2.327 352 A HA 0.044 4.369 4.320 0.009 0.000 0.228 352 A C 0.537 178.123 177.584 0.004 0.000 1.275 352 A CA -0.189 51.849 52.037 0.001 0.000 0.875 352 A CB -0.321 18.678 19.000 -0.000 0.000 0.925 352 A HN 0.529 nan 8.150 nan 0.000 0.493 353 T N 1.569 116.131 114.554 0.013 0.000 2.923 353 T HA 0.082 4.437 4.350 0.009 0.000 0.304 353 T C 0.498 175.208 174.700 0.017 0.000 1.044 353 T CA 0.639 62.752 62.100 0.021 0.000 1.141 353 T CB 0.243 69.133 68.868 0.037 0.000 1.023 353 T HN 0.490 nan 8.240 nan 0.000 0.533 354 R N 2.036 122.547 120.500 0.018 0.000 2.486 354 R HA 0.432 4.777 4.340 0.009 0.000 0.286 354 R C 0.392 176.713 176.300 0.036 0.000 0.999 354 R CA -0.751 55.353 56.100 0.007 0.000 0.993 354 R CB 0.921 31.218 30.300 -0.005 0.000 1.084 354 R HN 0.580 nan 8.270 nan 0.000 0.487 355 M N 1.916 121.523 119.600 0.012 0.000 2.238 355 M HA 0.092 4.577 4.480 0.009 0.000 0.347 355 M C -0.067 176.269 176.300 0.061 0.000 1.173 355 M CA 0.982 56.322 55.300 0.067 0.000 1.147 355 M CB 0.549 33.110 32.600 -0.065 0.000 1.547 355 M HN 0.371 nan 8.290 nan 0.000 0.455 356 E N 0.945 121.215 120.200 0.118 0.000 2.277 356 E HA 0.233 4.589 4.350 0.009 0.000 0.266 356 E C -1.077 175.559 176.600 0.060 0.000 0.901 356 E CA -0.857 55.579 56.400 0.060 0.000 0.782 356 E CB 1.942 31.679 29.700 0.063 0.000 1.228 356 E HN 0.571 nan 8.360 nan 0.000 0.424 357 E N 0.426 120.638 120.200 0.020 0.000 2.452 357 E HA 0.035 4.391 4.350 0.009 0.000 0.261 357 E C 0.616 177.274 176.600 0.098 0.000 0.987 357 E CA 1.114 57.535 56.400 0.036 0.000 0.926 357 E CB 0.160 29.869 29.700 0.015 0.000 0.934 357 E HN 0.737 nan 8.360 nan 0.000 0.452 358 G N 3.481 112.367 108.800 0.144 0.000 2.225 358 G HA2 -0.305 3.660 3.960 0.009 0.000 0.254 358 G HA3 -0.305 3.660 3.960 0.009 0.000 0.254 358 G C 0.078 175.094 174.900 0.193 0.000 0.988 358 G CA 0.393 45.632 45.100 0.232 0.000 0.625 358 G HN 0.627 nan 8.290 nan 0.000 0.527 359 E N -0.409 119.864 120.200 0.121 0.000 2.392 359 E HA 0.516 4.871 4.350 0.009 0.000 0.256 359 E C -0.214 176.391 176.600 0.010 0.000 1.145 359 E CA -0.130 56.292 56.400 0.036 0.000 0.929 359 E CB 1.716 31.416 29.700 0.000 0.000 0.998 359 E HN 0.153 nan 8.360 nan 0.000 0.442 360 V N 2.182 122.011 119.914 -0.143 0.000 2.638 360 V HA 0.323 4.449 4.120 0.009 0.000 0.306 360 V C -1.357 174.568 176.094 -0.282 0.000 1.052 360 V CA -0.702 61.509 62.300 -0.148 0.000 0.885 360 V CB 0.947 32.673 31.823 -0.162 0.000 0.999 360 V HN 0.539 nan 8.190 nan 0.000 0.424 361 Y N 1.725 121.976 120.300 -0.082 0.000 2.499 361 Y HA 0.736 5.291 4.550 0.008 0.000 0.347 361 Y C 0.366 176.182 175.900 -0.141 0.000 0.987 361 Y CA -0.749 57.296 58.100 -0.091 0.000 1.044 361 Y CB 2.192 40.609 38.460 -0.071 0.000 1.245 361 Y HN 0.684 nan 8.280 nan 0.000 0.461 362 A N 4.237 126.989 122.820 -0.113 0.000 2.260 362 A HA 0.562 4.887 4.320 0.009 0.000 0.312 362 A C -0.897 176.624 177.584 -0.105 0.000 1.321 362 A CA -0.467 51.457 52.037 -0.188 0.000 0.928 362 A CB -0.298 18.391 19.000 -0.518 0.000 1.158 362 A HN 0.539 nan 8.150 nan 0.000 0.542 363 I N 3.714 124.275 120.570 -0.015 0.000 2.291 363 I HA 0.222 4.398 4.170 0.009 0.000 0.290 363 I C 0.327 176.440 176.117 -0.007 0.000 1.050 363 I CA 0.151 61.449 61.300 -0.003 0.000 1.245 363 I CB 0.069 38.074 38.000 0.008 0.000 1.405 363 I HN 0.838 nan 8.210 nan 0.000 0.478 364 E N 4.442 124.633 120.200 -0.016 0.000 2.266 364 E HA 0.736 5.091 4.350 0.009 0.000 0.268 364 E C -0.792 175.768 176.600 -0.068 0.000 0.879 364 E CA -0.832 55.525 56.400 -0.071 0.000 0.762 364 E CB 2.476 32.135 29.700 -0.069 0.000 1.199 364 E HN 0.458 nan 8.360 nan 0.000 0.422 365 T N -0.255 114.193 114.554 -0.177 0.000 2.906 365 T HA 0.674 5.029 4.350 0.009 0.000 0.295 365 T C -1.096 173.423 174.700 -0.301 0.000 1.061 365 T CA -0.736 61.307 62.100 -0.094 0.000 1.000 365 T CB 0.767 69.626 68.868 -0.015 0.000 1.103 365 T HN 0.365 nan 8.240 nan 0.000 0.486 366 F N 0.315 120.249 119.950 -0.026 0.000 2.540 366 F HA 0.745 5.278 4.527 0.009 0.000 0.317 366 F C 0.702 176.476 175.800 -0.043 0.000 1.104 366 F CA -0.543 57.424 58.000 -0.054 0.000 0.913 366 F CB 2.696 41.647 39.000 -0.082 0.000 1.170 366 F HN 1.077 nan 8.300 nan 0.000 0.450 367 G N 0.528 109.397 108.800 0.115 0.000 2.482 367 G HA2 0.572 4.537 3.960 0.009 0.000 0.317 367 G HA3 0.572 4.537 3.960 0.009 0.000 0.317 367 G C -1.582 173.341 174.900 0.038 0.000 1.241 367 G CA -0.740 44.395 45.100 0.059 0.000 0.967 367 G HN 0.641 nan 8.290 nan 0.000 0.482 368 S N -0.956 114.754 115.700 0.016 0.000 2.564 368 S HA 0.595 5.070 4.470 0.009 0.000 0.274 368 S C 1.018 175.585 174.600 -0.054 0.000 1.124 368 S CA 0.191 58.377 58.200 -0.022 0.000 0.869 368 S CB 1.679 64.859 63.200 -0.034 0.000 1.105 368 S HN 1.092 nan 8.310 nan 0.000 0.472 369 T N 0.549 115.017 114.554 -0.143 0.000 3.107 369 T HA 0.358 4.713 4.350 0.009 0.000 0.249 369 T C 1.038 175.639 174.700 -0.165 0.000 1.096 369 T CA 0.400 62.310 62.100 -0.316 0.000 1.012 369 T CB -0.154 68.195 68.868 -0.865 0.000 0.977 369 T HN 0.637 nan 8.240 nan 0.000 0.527 370 G N 1.291 110.034 108.800 -0.097 0.000 3.022 370 G HA2 0.317 4.283 3.960 0.009 0.000 0.157 370 G HA3 0.317 4.283 3.960 0.009 0.000 0.157 370 G C 0.831 175.730 174.900 -0.001 0.000 1.468 370 G CA -0.589 44.482 45.100 -0.048 0.000 1.058 370 G HN 0.086 nan 8.290 nan 0.000 0.581 371 K N 0.198 120.594 120.400 -0.005 0.000 2.366 371 K HA 0.070 4.395 4.320 0.009 0.000 0.198 371 K C 1.581 178.181 176.600 0.001 0.000 1.044 371 K CA 0.862 57.152 56.287 0.004 0.000 0.973 371 K CB -0.010 32.490 32.500 0.001 0.000 0.767 371 K HN 0.933 nan 8.250 nan 0.000 0.475 372 G N 1.049 109.841 108.800 -0.012 0.000 2.147 372 G HA2 -0.218 3.747 3.960 0.009 0.000 0.244 372 G HA3 -0.218 3.747 3.960 0.009 0.000 0.244 372 G C -0.142 174.741 174.900 -0.028 0.000 1.005 372 G CA 0.294 45.385 45.100 -0.014 0.000 0.713 372 G HN 0.112 nan 8.290 nan 0.000 0.515 373 V N -0.196 119.697 119.914 -0.035 0.000 2.808 373 V HA 0.744 4.870 4.120 0.009 0.000 0.308 373 V C 0.424 176.487 176.094 -0.052 0.000 1.099 373 V CA -0.450 61.825 62.300 -0.041 0.000 0.920 373 V CB 2.112 33.926 31.823 -0.015 0.000 1.014 373 V HN 1.072 nan 8.190 nan 0.000 0.425 374 V N 1.120 120.974 119.914 -0.100 0.000 2.732 374 V HA 0.782 4.908 4.120 0.009 0.000 0.310 374 V C -0.493 175.556 176.094 -0.076 0.000 1.053 374 V CA -0.413 61.795 62.300 -0.152 0.000 0.957 374 V CB 1.793 33.447 31.823 -0.280 0.000 1.018 374 V HN 1.074 nan 8.190 nan 0.000 0.452 375 H N -0.336 118.665 119.070 -0.115 0.000 2.797 375 H HA 0.588 5.149 4.556 0.009 0.000 0.372 375 H C -1.420 173.851 175.328 -0.095 0.000 1.168 375 H CA -0.920 55.071 56.048 -0.095 0.000 1.163 375 H CB 1.724 31.439 29.762 -0.077 0.000 1.778 375 H HN 0.632 nan 8.280 nan 0.000 0.551 376 D N 1.258 121.658 120.400 -0.001 0.000 2.455 376 D HA 0.240 4.886 4.640 0.009 0.000 0.241 376 D C -0.245 176.060 176.300 0.009 0.000 1.138 376 D CA 0.950 54.924 54.000 -0.045 0.000 0.877 376 D CB 0.811 41.598 40.800 -0.022 0.000 1.187 376 D HN 0.543 nan 8.370 nan 0.000 0.451 377 D N 0.575 120.940 120.400 -0.059 0.000 2.623 377 D HA 0.446 5.091 4.640 0.009 0.000 0.241 377 D C -0.220 176.064 176.300 -0.027 0.000 1.241 377 D CA -0.372 53.619 54.000 -0.016 0.000 0.788 377 D CB 0.976 41.743 40.800 -0.055 0.000 1.413 377 D HN 0.340 nan 8.370 nan 0.000 0.429 378 M N -0.692 118.906 119.600 -0.003 0.000 7.319 378 M HA -0.219 4.266 4.480 0.009 0.000 0.157 378 M C -0.193 176.126 176.300 0.031 0.000 0.480 378 M CA 0.668 55.973 55.300 0.010 0.000 1.311 378 M CB -0.746 31.853 32.600 -0.002 0.000 0.421 378 M HN 0.521 nan 8.290 nan 0.000 0.200 379 E N 0.160 120.396 120.200 0.060 0.000 2.383 379 E HA 0.285 4.640 4.350 0.009 0.000 0.264 379 E C -0.865 175.778 176.600 0.072 0.000 1.050 379 E CA -0.456 55.987 56.400 0.072 0.000 0.896 379 E CB 1.235 30.992 29.700 0.094 0.000 0.982 379 E HN 0.495 nan 8.360 nan 0.000 0.424 380 C N 3.258 122.591 119.300 0.056 0.000 2.527 380 C HA 0.281 4.746 4.460 0.009 0.000 0.396 380 C C 1.448 176.469 174.990 0.053 0.000 1.289 380 C CA 0.252 59.264 59.018 -0.010 0.000 2.047 380 C CB -0.250 27.433 27.740 -0.095 0.000 2.568 380 C HN 0.807 nan 8.230 nan 0.000 0.573 381 S N 2.369 118.073 115.700 0.007 0.000 2.619 381 S HA 0.216 4.692 4.470 0.009 0.000 0.238 381 S C -0.042 174.541 174.600 -0.027 0.000 1.068 381 S CA -0.005 58.248 58.200 0.087 0.000 0.926 381 S CB -0.224 63.008 63.200 0.053 0.000 0.864 381 S HN 0.855 nan 8.310 nan 0.000 0.493 382 H N 0.724 119.536 119.070 -0.429 0.000 2.489 382 H HA 0.720 5.282 4.556 0.009 0.000 0.322 382 H C -1.376 173.477 175.328 -0.791 0.000 1.091 382 H CA -0.420 55.322 56.048 -0.510 0.000 1.291 382 H CB 0.519 30.017 29.762 -0.439 0.000 1.436 382 H HN 0.295 nan 8.280 nan 0.000 0.480 383 Y N 1.234 121.240 120.300 -0.490 0.000 2.581 383 Y HA 0.476 5.031 4.550 0.009 0.000 0.345 383 Y C -0.383 175.111 175.900 -0.678 0.000 1.036 383 Y CA -0.977 56.803 58.100 -0.534 0.000 1.042 383 Y CB 2.119 40.066 38.460 -0.854 0.000 1.289 383 Y HN 0.477 nan 8.280 nan 0.000 0.471 384 M N 2.216 121.795 119.600 -0.034 0.000 2.365 384 M HA 0.325 4.811 4.480 0.009 0.000 0.288 384 M C -1.611 174.844 176.300 0.259 0.000 1.152 384 M CA -0.701 54.647 55.300 0.082 0.000 0.948 384 M CB 1.861 34.461 32.600 -0.001 0.000 1.729 384 M HN 0.717 nan 8.290 nan 0.000 0.487 385 K N 2.829 123.421 120.400 0.320 0.000 2.489 385 K HA 0.027 4.353 4.320 0.009 0.000 0.278 385 K C -0.183 176.547 176.600 0.217 0.000 1.000 385 K CA 0.056 56.494 56.287 0.252 0.000 1.012 385 K CB 0.460 33.095 32.500 0.225 0.000 0.903 385 K HN 0.697 nan 8.250 nan 0.000 0.485 386 N N 4.257 123.065 118.700 0.179 0.000 2.452 386 N HA -0.092 4.653 4.740 0.009 0.000 0.266 386 N C 0.495 176.119 175.510 0.190 0.000 1.209 386 N CA 0.316 53.477 53.050 0.184 0.000 0.929 386 N CB 0.256 38.822 38.487 0.131 0.000 1.063 386 N HN 0.605 nan 8.380 nan 0.000 0.472 387 F N 3.250 123.255 119.950 0.092 0.000 2.216 387 F HA -0.112 4.421 4.527 0.010 0.000 0.300 387 F C 1.410 177.249 175.800 0.065 0.000 1.085 387 F CA 1.334 59.381 58.000 0.079 0.000 1.326 387 F CB 0.386 39.433 39.000 0.079 0.000 1.027 387 F HN 0.520 nan 8.300 nan 0.000 0.497 388 D N -0.230 120.307 120.400 0.228 0.000 2.349 388 D HA 0.061 4.706 4.640 0.009 0.000 0.215 388 D C 0.319 176.653 176.300 0.056 0.000 1.016 388 D CA 0.377 54.464 54.000 0.145 0.000 0.870 388 D CB 0.110 41.007 40.800 0.161 0.000 0.917 388 D HN -0.027 nan 8.370 nan 0.000 0.524 389 V N 1.111 121.049 119.914 0.040 0.000 2.530 389 V HA 0.427 4.553 4.120 0.009 0.000 0.282 389 V C 1.295 177.385 176.094 -0.006 0.000 1.048 389 V CA -0.472 61.841 62.300 0.022 0.000 0.997 389 V CB 1.314 33.155 31.823 0.031 0.000 0.987 389 V HN 0.019 nan 8.190 nan 0.000 0.477 390 G N 2.174 110.975 108.800 0.003 0.000 2.509 390 G HA2 0.261 4.227 3.960 0.009 0.000 0.269 390 G HA3 0.261 4.227 3.960 0.009 0.000 0.269 390 G C -0.284 174.636 174.900 0.034 0.000 1.416 390 G CA -0.556 44.552 45.100 0.013 0.000 1.052 390 G HN 0.875 nan 8.290 nan 0.000 0.542 391 H N -1.508 117.543 119.070 -0.032 0.000 3.034 391 H HA 0.325 4.886 4.556 0.009 0.000 0.324 391 H C -0.524 174.796 175.328 -0.013 0.000 1.015 391 H CA 0.331 56.364 56.048 -0.026 0.000 1.429 391 H CB 0.470 30.215 29.762 -0.028 0.000 1.429 391 H HN 0.111 nan 8.280 nan 0.000 0.585 392 V N 8.442 127.986 119.914 -0.616 0.000 2.482 392 V HA 0.266 4.391 4.120 0.009 0.000 0.295 392 V C -2.155 173.594 176.094 -0.575 0.000 1.026 392 V CA -1.751 60.274 62.300 -0.458 0.000 0.856 392 V CB 1.472 33.179 31.823 -0.194 0.000 1.001 392 V HN 0.862 nan 8.190 nan 0.000 0.424 393 P HA 0.304 nan 4.420 nan 0.000 0.266 393 P C -0.892 176.345 177.300 -0.106 0.000 1.215 393 P CA 0.086 63.064 63.100 -0.204 0.000 0.763 393 P CB 0.350 32.015 31.700 -0.058 0.000 0.806 394 I N 4.128 124.662 120.570 -0.060 0.000 2.465 394 I HA 0.314 4.489 4.170 0.009 0.000 0.291 394 I C 1.255 177.371 176.117 -0.001 0.000 1.014 394 I CA -0.704 60.579 61.300 -0.028 0.000 1.093 394 I CB 2.216 40.203 38.000 -0.022 0.000 1.267 394 I HN 0.340 nan 8.210 nan 0.000 0.431 395 R N 3.478 123.980 120.500 0.003 0.000 2.225 395 R HA 0.327 4.673 4.340 0.009 0.000 0.194 395 R C 0.285 176.594 176.300 0.015 0.000 0.957 395 R CA -0.047 56.059 56.100 0.011 0.000 1.042 395 R CB 0.217 30.522 30.300 0.008 0.000 1.004 395 R HN 0.410 nan 8.270 nan 0.000 0.509 396 L N 3.541 124.773 121.223 0.014 0.000 2.628 396 L HA -0.008 4.337 4.340 0.009 0.000 0.274 396 L C -1.501 175.387 176.870 0.029 0.000 1.209 396 L CA -1.036 53.816 54.840 0.019 0.000 0.930 396 L CB 0.317 42.387 42.059 0.019 0.000 1.183 396 L HN -0.059 nan 8.230 nan 0.000 0.492 397 P HA -0.111 nan 4.420 nan 0.000 0.215 397 P C 1.315 178.653 177.300 0.063 0.000 1.157 397 P CA 1.376 64.498 63.100 0.037 0.000 0.863 397 P CB 0.136 31.848 31.700 0.019 0.000 0.787 398 R N -0.961 119.574 120.500 0.059 0.000 2.090 398 R HA 0.005 4.351 4.340 0.009 0.000 0.228 398 R C 2.267 178.634 176.300 0.112 0.000 1.110 398 R CA 1.548 57.703 56.100 0.091 0.000 0.973 398 R CB -1.093 29.248 30.300 0.070 0.000 0.869 398 R HN 0.195 nan 8.270 nan 0.000 0.440 399 T N 1.219 115.817 114.554 0.073 0.000 2.777 399 T HA -0.140 4.215 4.350 0.009 0.000 0.266 399 T C 1.710 176.438 174.700 0.046 0.000 1.040 399 T CA 1.160 63.294 62.100 0.057 0.000 1.141 399 T CB -0.026 68.865 68.868 0.039 0.000 0.868 399 T HN 0.257 nan 8.240 nan 0.000 0.444 400 K N 0.294 120.724 120.400 0.050 0.000 2.026 400 K HA -0.237 4.088 4.320 0.009 0.000 0.208 400 K C 2.295 178.925 176.600 0.051 0.000 1.048 400 K CA 1.774 58.085 56.287 0.041 0.000 0.929 400 K CB -0.252 32.276 32.500 0.047 0.000 0.713 400 K HN 0.417 nan 8.250 nan 0.000 0.439 401 H N 0.477 119.546 119.070 -0.001 0.000 2.319 401 H HA -0.152 4.410 4.556 0.009 0.000 0.299 401 H C 1.924 177.240 175.328 -0.020 0.000 1.092 401 H CA 1.962 58.005 56.048 -0.008 0.000 1.302 401 H CB -0.222 29.539 29.762 -0.000 0.000 1.373 401 H HN 0.222 nan 8.280 nan 0.000 0.497 402 L N -0.257 120.926 121.223 -0.067 0.000 2.056 402 L HA -0.055 4.291 4.340 0.009 0.000 0.207 402 L C 2.230 179.002 176.870 -0.162 0.000 1.078 402 L CA 1.401 56.153 54.840 -0.147 0.000 0.749 402 L CB -0.890 41.166 42.059 -0.005 0.000 0.901 402 L HN 0.436 nan 8.230 nan 0.000 0.433 403 L N 0.006 121.178 121.223 -0.085 0.000 2.083 403 L HA -0.205 4.141 4.340 0.009 0.000 0.209 403 L C 2.192 178.996 176.870 -0.109 0.000 1.083 403 L CA 1.692 56.491 54.840 -0.069 0.000 0.752 403 L CB -1.116 40.927 42.059 -0.027 0.000 0.899 403 L HN 0.363 nan 8.230 nan 0.000 0.433 404 N N -0.575 118.043 118.700 -0.137 0.000 2.120 404 N HA -0.150 4.596 4.740 0.009 0.000 0.188 404 N C 1.936 177.308 175.510 -0.230 0.000 1.024 404 N CA 1.670 54.628 53.050 -0.153 0.000 0.852 404 N CB -0.594 37.818 38.487 -0.125 0.000 1.003 404 N HN 0.274 nan 8.380 nan 0.000 0.424 405 V N 1.740 121.447 119.914 -0.345 0.000 2.287 405 V HA -0.211 3.915 4.120 0.009 0.000 0.248 405 V C 2.236 178.121 176.094 -0.348 0.000 1.053 405 V CA 1.332 63.413 62.300 -0.365 0.000 1.027 405 V CB -0.442 31.133 31.823 -0.413 0.000 0.646 405 V HN 0.233 nan 8.190 nan 0.000 0.447 406 I N 0.278 120.685 120.570 -0.272 0.000 2.226 406 I HA -0.219 3.956 4.170 0.009 0.000 0.245 406 I C 2.362 178.388 176.117 -0.152 0.000 1.100 406 I CA 1.450 62.630 61.300 -0.201 0.000 1.374 406 I CB -0.540 37.360 38.000 -0.166 0.000 1.057 406 I HN 0.348 nan 8.210 nan 0.000 0.413 407 N N 0.818 119.441 118.700 -0.129 0.000 2.120 407 N HA -0.180 4.565 4.740 0.009 0.000 0.188 407 N C 1.741 177.158 175.510 -0.154 0.000 1.024 407 N CA 1.349 54.338 53.050 -0.101 0.000 0.852 407 N CB -0.246 38.196 38.487 -0.075 0.000 1.003 407 N HN 0.477 nan 8.380 nan 0.000 0.424 408 E N 0.159 120.236 120.200 -0.206 0.000 2.107 408 E HA 0.017 4.373 4.350 0.009 0.000 0.191 408 E C 1.268 177.691 176.600 -0.294 0.000 0.982 408 E CA 0.651 56.920 56.400 -0.218 0.000 0.809 408 E CB 0.069 29.643 29.700 -0.211 0.000 0.756 408 E HN 0.391 nan 8.360 nan 0.000 0.459 409 N N -0.784 117.618 118.700 -0.497 0.000 2.432 409 N HA 0.031 4.776 4.740 0.009 0.000 0.174 409 N C 1.001 176.074 175.510 -0.728 0.000 1.037 409 N CA 0.724 53.319 53.050 -0.757 0.000 0.892 409 N CB 0.376 38.109 38.487 -1.258 0.000 1.049 409 N HN 0.096 nan 8.380 nan 0.000 0.442 410 F N 0.196 120.115 119.950 -0.051 0.000 2.711 410 F HA 0.345 4.877 4.527 0.009 0.000 0.296 410 F C 1.899 177.725 175.800 0.043 0.000 1.096 410 F CA 0.207 58.238 58.000 0.051 0.000 1.280 410 F CB -0.576 38.485 39.000 0.103 0.000 1.060 410 F HN -0.028 nan 8.300 nan 0.000 0.608 411 G N 1.386 110.241 108.800 0.092 0.000 2.660 411 G HA2 -0.421 3.545 3.960 0.009 0.000 0.321 411 G HA3 -0.421 3.545 3.960 0.009 0.000 0.321 411 G C 1.109 176.082 174.900 0.123 0.000 1.246 411 G CA 1.446 46.559 45.100 0.022 0.000 1.000 411 G HN 0.492 nan 8.290 nan 0.000 0.550 412 T N -0.308 114.315 114.554 0.116 0.000 3.163 412 T HA 0.614 4.970 4.350 0.009 0.000 0.252 412 T C 1.068 175.931 174.700 0.272 0.000 1.056 412 T CA 0.383 62.610 62.100 0.212 0.000 0.947 412 T CB -0.091 68.924 68.868 0.244 0.000 1.016 412 T HN 0.539 nan 8.240 nan 0.000 0.554 413 L N 1.715 123.112 121.223 0.289 0.000 2.418 413 L HA 0.641 4.986 4.340 0.009 0.000 0.265 413 L C 0.995 178.043 176.870 0.297 0.000 1.143 413 L CA -1.104 53.905 54.840 0.283 0.000 0.809 413 L CB 0.399 42.646 42.059 0.313 0.000 1.124 413 L HN 0.204 nan 8.230 nan 0.000 0.456 414 A N 2.183 125.107 122.820 0.173 0.000 2.366 414 A HA 0.592 4.918 4.320 0.009 0.000 0.249 414 A C -0.578 177.021 177.584 0.025 0.000 1.084 414 A CA -0.031 52.008 52.037 0.003 0.000 0.794 414 A CB 0.177 19.082 19.000 -0.159 0.000 1.034 414 A HN 0.582 nan 8.150 nan 0.000 0.491 415 F N -0.831 118.917 119.950 -0.338 0.000 2.692 415 F HA 0.711 5.243 4.527 0.009 0.000 0.320 415 F C -0.232 175.213 175.800 -0.590 0.000 1.123 415 F CA -1.307 56.313 58.000 -0.633 0.000 0.961 415 F CB 0.475 38.680 39.000 -1.327 0.000 1.383 415 F HN 0.841 nan 8.300 nan 0.000 0.483 416 C N -0.333 118.648 119.300 -0.532 0.000 3.108 416 C HA 0.620 5.085 4.460 0.009 0.000 0.321 416 C C 1.313 176.294 174.990 -0.014 0.000 1.357 416 C CA -0.852 57.935 59.018 -0.384 0.000 1.562 416 C CB 1.961 29.277 27.740 -0.706 0.000 2.003 416 C HN 1.057 nan 8.230 nan 0.000 0.460 417 R N 0.006 120.552 120.500 0.077 0.000 2.092 417 R HA -0.042 4.303 4.340 0.009 0.000 0.231 417 R C 2.396 178.801 176.300 0.174 0.000 1.119 417 R CA 1.440 57.647 56.100 0.178 0.000 0.970 417 R CB -0.237 30.228 30.300 0.276 0.000 0.864 417 R HN 0.704 nan 8.270 nan 0.000 0.440 418 R N -0.357 120.207 120.500 0.106 0.000 2.105 418 R HA -0.160 4.185 4.340 0.009 0.000 0.239 418 R C 1.772 178.280 176.300 0.347 0.000 1.135 418 R CA 1.329 57.539 56.100 0.184 0.000 0.967 418 R CB -0.125 30.257 30.300 0.137 0.000 0.861 418 R HN 0.293 nan 8.270 nan 0.000 0.442 419 W N 0.674 122.022 121.300 0.080 0.000 2.467 419 W HA 0.004 4.669 4.660 0.009 0.000 0.275 419 W C 1.772 178.372 176.519 0.136 0.000 1.239 419 W CA 0.419 57.840 57.345 0.126 0.000 1.266 419 W CB -0.620 28.923 29.460 0.139 0.000 1.112 419 W HN 0.082 nan 8.180 nan 0.000 0.576 420 L N -0.268 121.098 121.223 0.238 0.000 2.072 420 L HA -0.156 4.189 4.340 0.009 0.000 0.205 420 L C 2.109 179.006 176.870 0.045 0.000 1.079 420 L CA 1.147 55.981 54.840 -0.010 0.000 0.752 420 L CB -0.781 40.973 42.059 -0.508 0.000 0.906 420 L HN -0.186 nan 8.230 nan 0.000 0.436 421 D N 0.116 120.609 120.400 0.155 0.000 2.123 421 D HA -0.212 4.433 4.640 0.009 0.000 0.196 421 D C 2.191 178.579 176.300 0.148 0.000 0.992 421 D CA 1.085 55.208 54.000 0.206 0.000 0.833 421 D CB -0.183 40.747 40.800 0.218 0.000 0.954 421 D HN 0.192 nan 8.370 nan 0.000 0.455 422 R N 0.327 120.917 120.500 0.149 0.000 2.152 422 R HA -0.006 4.339 4.340 0.009 0.000 0.232 422 R C 1.843 178.181 176.300 0.063 0.000 1.117 422 R CA 0.517 56.680 56.100 0.105 0.000 0.981 422 R CB -0.096 30.273 30.300 0.114 0.000 0.870 422 R HN 0.189 nan 8.270 nan 0.000 0.451 423 L N -0.417 120.843 121.223 0.062 0.000 2.612 423 L HA 0.206 4.552 4.340 0.009 0.000 0.230 423 L C 1.053 177.946 176.870 0.038 0.000 1.140 423 L CA 0.484 55.337 54.840 0.021 0.000 0.896 423 L CB 0.403 42.454 42.059 -0.014 0.000 1.065 423 L HN 0.526 nan 8.230 nan 0.000 0.447 424 G N -0.485 108.354 108.800 0.066 0.000 2.143 424 G HA2 -0.211 3.755 3.960 0.009 0.000 0.249 424 G HA3 -0.211 3.755 3.960 0.009 0.000 0.249 424 G C 0.115 175.080 174.900 0.108 0.000 0.981 424 G CA -0.291 44.854 45.100 0.075 0.000 0.665 424 G HN 0.310 nan 8.290 nan 0.000 0.528 425 E N 0.833 121.112 120.200 0.131 0.000 2.354 425 E HA 0.560 4.915 4.350 0.009 0.000 0.269 425 E C 0.546 177.341 176.600 0.325 0.000 1.036 425 E CA 0.683 57.205 56.400 0.203 0.000 0.876 425 E CB 1.569 31.336 29.700 0.112 0.000 1.009 425 E HN 0.817 nan 8.360 nan 0.000 0.416 426 S N 0.350 116.232 115.700 0.303 0.000 2.607 426 S HA 0.467 4.943 4.470 0.009 0.000 0.273 426 S C -0.690 173.968 174.600 0.096 0.000 1.148 426 S CA -1.151 57.173 58.200 0.207 0.000 0.833 426 S CB 1.584 64.841 63.200 0.096 0.000 1.130 426 S HN 0.469 nan 8.310 nan 0.000 0.470 427 K N 0.041 120.380 120.400 -0.101 0.000 3.150 427 K HA -0.220 4.105 4.320 0.009 0.000 0.267 427 K C -0.325 176.238 176.600 -0.061 0.000 1.028 427 K CA 1.269 57.489 56.287 -0.111 0.000 0.753 427 K CB -2.377 30.108 32.500 -0.024 0.000 1.288 427 K HN 0.834 nan 8.250 nan 0.000 0.473 428 Y N -3.181 117.140 120.300 0.035 0.000 2.467 428 Y HA 0.343 4.899 4.550 0.009 0.000 0.250 428 Y C 1.259 177.168 175.900 0.014 0.000 1.155 428 Y CA -0.665 57.456 58.100 0.034 0.000 1.249 428 Y CB -0.002 38.484 38.460 0.044 0.000 1.146 428 Y HN 0.085 nan 8.280 nan 0.000 0.524 429 L N -0.317 120.803 121.223 -0.171 0.000 2.156 429 L HA -0.111 4.234 4.340 0.009 0.000 0.208 429 L C 2.378 179.264 176.870 0.027 0.000 1.095 429 L CA 1.323 56.135 54.840 -0.046 0.000 0.770 429 L CB -0.225 41.763 42.059 -0.118 0.000 0.914 429 L HN 0.363 nan 8.230 nan 0.000 0.439 430 M N -0.004 119.604 119.600 0.013 0.000 2.200 430 M HA -0.057 4.429 4.480 0.009 0.000 0.265 430 M C 2.281 178.611 176.300 0.051 0.000 1.066 430 M CA 1.831 57.149 55.300 0.029 0.000 1.127 430 M CB -0.407 32.203 32.600 0.017 0.000 1.379 430 M HN 0.156 nan 8.290 nan 0.000 0.420 431 A N -0.160 122.704 122.820 0.073 0.000 1.940 431 A HA -0.145 4.181 4.320 0.009 0.000 0.219 431 A C 2.107 179.737 177.584 0.077 0.000 1.176 431 A CA 1.753 53.839 52.037 0.080 0.000 0.631 431 A CB -1.137 17.927 19.000 0.108 0.000 0.814 431 A HN 0.539 nan 8.150 nan 0.000 0.446 432 L N -0.036 121.244 121.223 0.095 0.000 2.046 432 L HA -0.124 4.222 4.340 0.009 0.000 0.208 432 L C 2.297 179.193 176.870 0.043 0.000 1.077 432 L CA 2.594 57.463 54.840 0.047 0.000 0.747 432 L CB -0.593 41.464 42.059 -0.004 0.000 0.896 432 L HN 0.478 nan 8.230 nan 0.000 0.432 433 K N -0.757 119.676 120.400 0.055 0.000 2.063 433 K HA -0.216 4.110 4.320 0.009 0.000 0.208 433 K C 1.928 178.562 176.600 0.056 0.000 1.048 433 K CA 1.656 57.981 56.287 0.064 0.000 0.928 433 K CB -0.094 32.439 32.500 0.054 0.000 0.713 433 K HN 0.374 nan 8.250 nan 0.000 0.442 434 N N 1.053 119.782 118.700 0.048 0.000 2.069 434 N HA -0.183 4.562 4.740 0.009 0.000 0.191 434 N C 1.799 177.334 175.510 0.042 0.000 1.031 434 N CA 1.319 54.393 53.050 0.040 0.000 0.852 434 N CB -0.341 38.167 38.487 0.036 0.000 1.018 434 N HN 0.227 nan 8.380 nan 0.000 0.423 435 L N -0.143 121.111 121.223 0.052 0.000 2.191 435 L HA -0.128 4.218 4.340 0.009 0.000 0.212 435 L C 2.216 179.130 176.870 0.073 0.000 1.103 435 L CA 0.588 55.464 54.840 0.060 0.000 0.769 435 L CB -0.340 41.765 42.059 0.076 0.000 0.908 435 L HN 0.230 nan 8.230 nan 0.000 0.438 436 C N -0.385 118.964 119.300 0.082 0.000 2.486 436 C HA -0.091 4.375 4.460 0.009 0.000 0.279 436 C C 2.365 177.386 174.990 0.050 0.000 1.302 436 C CA 0.258 59.327 59.018 0.085 0.000 1.720 436 C CB -0.576 27.233 27.740 0.113 0.000 2.030 436 C HN 0.523 nan 8.230 nan 0.000 0.490 437 D N 0.974 121.400 120.400 0.043 0.000 2.219 437 D HA -0.039 4.607 4.640 0.009 0.000 0.205 437 D C 1.911 178.224 176.300 0.022 0.000 0.970 437 D CA 0.888 54.905 54.000 0.028 0.000 0.851 437 D CB -0.346 40.469 40.800 0.026 0.000 0.943 437 D HN 0.450 nan 8.370 nan 0.000 0.488 438 L N -0.352 120.886 121.223 0.025 0.000 2.465 438 L HA 0.054 4.400 4.340 0.009 0.000 0.224 438 L C 1.598 178.481 176.870 0.021 0.000 1.145 438 L CA 0.601 55.452 54.840 0.019 0.000 0.834 438 L CB -0.255 41.813 42.059 0.015 0.000 0.944 438 L HN 0.135 nan 8.230 nan 0.000 0.451 439 G N 0.033 108.850 108.800 0.029 0.000 2.148 439 G HA2 -0.318 3.648 3.960 0.009 0.000 0.254 439 G HA3 -0.318 3.648 3.960 0.009 0.000 0.254 439 G C 0.803 175.731 174.900 0.046 0.000 0.981 439 G CA 0.588 45.707 45.100 0.032 0.000 0.670 439 G HN 0.388 nan 8.290 nan 0.000 0.528 440 I N -0.604 119.996 120.570 0.051 0.000 2.286 440 I HA 0.048 4.223 4.170 0.009 0.000 0.245 440 I C 1.173 177.352 176.117 0.103 0.000 1.104 440 I CA 1.026 62.362 61.300 0.061 0.000 1.397 440 I CB -0.025 38.002 38.000 0.044 0.000 1.072 440 I HN 0.103 nan 8.210 nan 0.000 0.417 441 V N 1.003 120.991 119.914 0.123 0.000 2.628 441 V HA 0.304 4.430 4.120 0.009 0.000 0.306 441 V C -0.928 175.249 176.094 0.138 0.000 1.045 441 V CA -0.833 61.574 62.300 0.178 0.000 0.905 441 V CB 1.980 33.946 31.823 0.239 0.000 0.997 441 V HN 0.046 nan 8.190 nan 0.000 0.436 442 D N 4.465 124.946 120.400 0.135 0.000 2.256 442 D HA 0.444 5.090 4.640 0.009 0.000 0.246 442 D C -2.674 173.580 176.300 -0.075 0.000 1.042 442 D CA -1.266 52.721 54.000 -0.021 0.000 0.841 442 D CB 2.483 43.213 40.800 -0.117 0.000 1.223 442 D HN 0.294 nan 8.370 nan 0.000 0.470 443 P HA 0.240 nan 4.420 nan 0.000 0.284 443 P C -1.129 175.818 177.300 -0.589 0.000 1.253 443 P CA -0.406 62.473 63.100 -0.368 0.000 0.800 443 P CB 0.579 32.158 31.700 -0.202 0.000 0.961 444 Y N 3.349 123.397 120.300 -0.419 0.000 2.749 444 Y HA 0.301 4.856 4.550 0.009 0.000 0.343 444 Y C -1.866 173.858 175.900 -0.292 0.000 1.015 444 Y CA -2.249 55.663 58.100 -0.312 0.000 1.270 444 Y CB 1.263 39.467 38.460 -0.426 0.000 1.097 444 Y HN 0.291 nan 8.280 nan 0.000 0.571 445 P HA 0.181 nan 4.420 nan 0.000 0.274 445 P C -2.697 174.573 177.300 -0.051 0.000 1.246 445 P CA -1.871 61.171 63.100 -0.097 0.000 0.795 445 P CB 0.551 32.200 31.700 -0.086 0.000 1.006 446 P HA 0.114 nan 4.420 nan 0.000 0.267 446 P C -0.612 176.599 177.300 -0.149 0.000 1.200 446 P CA 0.679 63.738 63.100 -0.069 0.000 0.772 446 P CB 0.219 31.912 31.700 -0.011 0.000 0.855 447 L N 3.299 124.382 121.223 -0.233 0.000 2.319 447 L HA 0.465 4.810 4.340 0.009 0.000 0.281 447 L C -0.574 176.075 176.870 -0.367 0.000 1.005 447 L CA -0.498 54.153 54.840 -0.316 0.000 0.828 447 L CB 1.191 43.026 42.059 -0.374 0.000 1.227 447 L HN 0.392 nan 8.230 nan 0.000 0.415 448 C N 0.796 119.806 119.300 -0.485 0.000 2.712 448 C HA 0.492 4.958 4.460 0.009 0.000 0.308 448 C C 0.170 174.874 174.990 -0.477 0.000 1.201 448 C CA -0.925 57.819 59.018 -0.456 0.000 1.554 448 C CB 1.986 29.468 27.740 -0.430 0.000 2.117 448 C HN 0.678 nan 8.230 nan 0.000 0.480 449 D N 0.425 120.677 120.400 -0.245 0.000 2.478 449 D HA 0.413 5.058 4.640 0.009 0.000 0.274 449 D C 0.212 176.512 176.300 0.000 0.000 1.234 449 D CA -0.388 53.553 54.000 -0.099 0.000 1.069 449 D CB 0.688 41.428 40.800 -0.101 0.000 1.113 449 D HN 0.639 nan 8.370 nan 0.000 0.571 450 I N -1.543 119.045 120.570 0.030 0.000 2.938 450 I HA 0.139 4.315 4.170 0.009 0.000 0.285 450 I C 0.683 176.780 176.117 -0.032 0.000 1.182 450 I CA -0.660 60.662 61.300 0.037 0.000 1.388 450 I CB 0.346 38.345 38.000 -0.002 0.000 1.390 450 I HN 0.142 nan 8.210 nan 0.000 0.600 451 K N 3.210 123.597 120.400 -0.022 0.000 2.524 451 K HA 0.125 4.451 4.320 0.009 0.000 0.279 451 K C 1.026 177.568 176.600 -0.097 0.000 0.993 451 K CA 1.070 57.324 56.287 -0.056 0.000 1.030 451 K CB 0.068 32.549 32.500 -0.032 0.000 0.891 451 K HN 1.092 nan 8.250 nan 0.000 0.488 452 G N 2.129 110.838 108.800 -0.151 0.000 2.176 452 G HA2 -0.305 3.661 3.960 0.009 0.000 0.253 452 G HA3 -0.305 3.661 3.960 0.009 0.000 0.253 452 G C -0.012 174.605 174.900 -0.472 0.000 0.979 452 G CA 0.479 45.441 45.100 -0.229 0.000 0.641 452 G HN 0.880 nan 8.290 nan 0.000 0.530 453 S N -0.485 114.960 115.700 -0.426 0.000 2.672 453 S HA 0.783 5.259 4.470 0.009 0.000 0.276 453 S C -0.481 173.717 174.600 -0.671 0.000 1.207 453 S CA -0.688 57.207 58.200 -0.510 0.000 1.002 453 S CB 1.571 64.621 63.200 -0.250 0.000 0.998 453 S HN 0.496 nan 8.310 nan 0.000 0.542 454 Y N 0.301 120.519 120.300 -0.137 0.000 2.364 454 Y HA 0.585 5.141 4.550 0.009 0.000 0.340 454 Y C 0.665 176.478 175.900 -0.145 0.000 0.975 454 Y CA -0.710 57.309 58.100 -0.135 0.000 1.089 454 Y CB 2.067 40.477 38.460 -0.082 0.000 1.192 454 Y HN 0.939 nan 8.280 nan 0.000 0.454 455 T N -0.260 114.291 114.554 -0.004 0.000 2.887 455 T HA 0.976 5.331 4.350 0.009 0.000 0.288 455 T C -0.678 173.988 174.700 -0.056 0.000 1.021 455 T CA -0.845 61.241 62.100 -0.024 0.000 1.000 455 T CB 1.968 70.818 68.868 -0.030 0.000 1.034 455 T HN 0.859 nan 8.240 nan 0.000 0.467 456 A N 1.685 124.481 122.820 -0.039 0.000 2.498 456 A HA 0.837 5.162 4.320 0.009 0.000 0.298 456 A C -0.935 176.543 177.584 -0.177 0.000 1.075 456 A CA -0.896 51.061 52.037 -0.133 0.000 0.714 456 A CB 2.118 21.058 19.000 -0.101 0.000 1.299 456 A HN 0.985 nan 8.150 nan 0.000 0.407 457 Q N 0.699 120.243 119.800 -0.427 0.000 2.315 457 Q HA 0.703 5.048 4.340 0.009 0.000 0.273 457 Q C -2.256 173.250 176.000 -0.823 0.000 1.053 457 Q CA -0.400 55.003 55.803 -0.667 0.000 0.817 457 Q CB 1.656 29.918 28.738 -0.793 0.000 1.326 457 Q HN 0.625 nan 8.270 nan 0.000 0.423 458 F N 1.196 120.905 119.950 -0.401 0.000 2.578 458 F HA 0.509 5.041 4.527 0.009 0.000 0.311 458 F C -0.361 175.278 175.800 -0.268 0.000 1.094 458 F CA -0.547 57.269 58.000 -0.308 0.000 0.923 458 F CB 2.418 41.277 39.000 -0.235 0.000 1.230 458 F HN 0.561 nan 8.300 nan 0.000 0.450 459 E N 1.988 122.158 120.200 -0.049 0.000 2.366 459 E HA 0.405 4.760 4.350 0.009 0.000 0.278 459 E C -1.878 174.643 176.600 -0.132 0.000 0.923 459 E CA -0.664 55.694 56.400 -0.071 0.000 0.761 459 E CB 1.730 31.380 29.700 -0.082 0.000 1.231 459 E HN 0.631 nan 8.360 nan 0.000 0.443 460 H N 0.744 119.848 119.070 0.058 0.000 2.865 460 H HA 0.384 4.946 4.556 0.010 0.000 0.372 460 H C -0.937 174.366 175.328 -0.043 0.000 1.173 460 H CA -0.534 55.515 56.048 0.001 0.000 1.147 460 H CB 2.352 32.106 29.762 -0.014 0.000 1.805 460 H HN 0.406 nan 8.280 nan 0.000 0.553 461 T N 3.429 118.037 114.554 0.090 0.000 2.799 461 T HA 0.468 4.823 4.350 0.009 0.000 0.286 461 T C 0.643 175.306 174.700 -0.063 0.000 0.973 461 T CA -0.604 61.494 62.100 -0.003 0.000 1.035 461 T CB 0.075 68.935 68.868 -0.013 0.000 0.932 461 T HN 0.421 nan 8.240 nan 0.000 0.469 462 I N 0.865 121.393 120.570 -0.071 0.000 2.646 462 I HA 0.694 4.870 4.170 0.009 0.000 0.299 462 I C -1.240 174.778 176.117 -0.165 0.000 1.036 462 I CA -1.426 59.804 61.300 -0.117 0.000 1.074 462 I CB 1.594 39.552 38.000 -0.069 0.000 1.258 462 I HN 0.409 nan 8.210 nan 0.000 0.430 463 L N 5.822 126.893 121.223 -0.253 0.000 2.313 463 L HA 0.464 4.810 4.340 0.009 0.000 0.283 463 L C -0.426 176.304 176.870 -0.233 0.000 1.013 463 L CA -0.694 53.953 54.840 -0.321 0.000 0.816 463 L CB 1.757 43.486 42.059 -0.549 0.000 1.236 463 L HN 0.560 nan 8.230 nan 0.000 0.419 464 L N 4.485 125.659 121.223 -0.083 0.000 2.422 464 L HA 0.345 4.690 4.340 0.009 0.000 0.256 464 L C 0.521 177.393 176.870 0.002 0.000 1.202 464 L CA -0.213 54.671 54.840 0.073 0.000 1.119 464 L CB -0.350 41.808 42.059 0.165 0.000 1.383 464 L HN 0.615 nan 8.230 nan 0.000 0.411 465 R N 1.912 122.310 120.500 -0.170 0.000 2.679 465 R HA 0.138 4.484 4.340 0.009 0.000 0.269 465 R C -1.291 175.039 176.300 0.050 0.000 1.076 465 R CA -1.470 54.480 56.100 -0.250 0.000 1.160 465 R CB 0.433 30.399 30.300 -0.556 0.000 1.054 465 R HN 0.112 nan 8.270 nan 0.000 0.507 466 P HA -0.172 nan 4.420 nan 0.000 0.216 466 P C 0.940 178.316 177.300 0.127 0.000 1.150 466 P CA 1.588 64.756 63.100 0.113 0.000 0.837 466 P CB 0.175 31.948 31.700 0.122 0.000 0.786 467 T N -5.306 109.292 114.554 0.073 0.000 3.060 467 T HA 0.205 4.561 4.350 0.009 0.000 0.249 467 T C 0.685 175.391 174.700 0.010 0.000 1.079 467 T CA 0.202 62.333 62.100 0.052 0.000 1.013 467 T CB -1.230 67.644 68.868 0.009 0.000 0.975 467 T HN 0.311 nan 8.240 nan 0.000 0.518 468 C N -0.633 118.629 119.300 -0.063 0.000 3.034 468 C HA 0.645 5.110 4.460 0.009 0.000 0.336 468 C C -1.429 173.186 174.990 -0.626 0.000 1.304 468 C CA -1.806 56.969 59.018 -0.404 0.000 1.197 468 C CB 1.030 28.593 27.740 -0.294 0.000 1.373 468 C HN 0.519 nan 8.230 nan 0.000 0.459 469 K N 1.074 120.944 120.400 -0.882 0.000 2.211 469 K HA 0.571 4.896 4.320 0.009 0.000 0.275 469 K C -0.518 175.848 176.600 -0.390 0.000 1.024 469 K CA 0.173 56.101 56.287 -0.598 0.000 0.887 469 K CB 0.965 33.099 32.500 -0.610 0.000 1.084 469 K HN 0.834 nan 8.250 nan 0.000 0.463 470 E N 4.006 124.008 120.200 -0.330 0.000 2.145 470 E HA 0.173 4.529 4.350 0.009 0.000 0.270 470 E C -1.130 175.321 176.600 -0.248 0.000 0.906 470 E CA -0.865 55.363 56.400 -0.285 0.000 0.761 470 E CB 1.484 31.001 29.700 -0.305 0.000 1.116 470 E HN 0.387 nan 8.360 nan 0.000 0.408 471 V N 6.378 126.151 119.914 -0.235 0.000 2.276 471 V HA -0.008 4.118 4.120 0.009 0.000 0.249 471 V C 1.191 177.135 176.094 -0.251 0.000 1.160 471 V CA 0.025 62.174 62.300 -0.253 0.000 1.042 471 V CB 0.459 32.101 31.823 -0.302 0.000 1.224 471 V HN 0.677 nan 8.190 nan 0.000 0.496 472 V N 4.337 124.131 119.914 -0.200 0.000 2.515 472 V HA -0.108 4.017 4.120 0.009 0.000 0.250 472 V C 2.116 178.140 176.094 -0.117 0.000 1.058 472 V CA 2.422 64.637 62.300 -0.142 0.000 1.064 472 V CB 0.451 32.205 31.823 -0.115 0.000 0.675 472 V HN 0.948 nan 8.190 nan 0.000 0.461 473 S N -0.337 115.285 115.700 -0.131 0.000 2.634 473 S HA 0.215 4.690 4.470 0.009 0.000 0.221 473 S C 0.867 175.365 174.600 -0.169 0.000 0.952 473 S CA -0.393 57.757 58.200 -0.083 0.000 0.930 473 S CB -0.293 62.909 63.200 0.004 0.000 0.780 473 S HN 0.522 nan 8.310 nan 0.000 0.498 474 R N 1.790 122.056 120.500 -0.390 0.000 2.623 474 R HA 0.524 4.869 4.340 0.009 0.000 0.271 474 R C 0.537 176.703 176.300 -0.223 0.000 1.043 474 R CA 0.841 56.668 56.100 -0.455 0.000 1.083 474 R CB -0.112 29.947 30.300 -0.403 0.000 0.974 474 R HN 0.361 nan 8.270 nan 0.000 0.436 475 G N 1.171 109.848 108.800 -0.205 0.000 3.211 475 G HA2 0.163 4.129 3.960 0.009 0.000 0.262 475 G HA3 0.163 4.129 3.960 0.009 0.000 0.262 475 G C -0.672 174.172 174.900 -0.093 0.000 1.352 475 G CA -0.069 44.953 45.100 -0.131 0.000 1.004 475 G HN 0.703 nan 8.290 nan 0.000 0.559 476 D N -1.136 119.233 120.400 -0.052 0.000 2.349 476 D HA 0.024 4.670 4.640 0.009 0.000 0.215 476 D C 1.122 177.418 176.300 -0.007 0.000 1.016 476 D CA 1.075 55.060 54.000 -0.025 0.000 0.870 476 D CB 0.154 40.949 40.800 -0.009 0.000 0.917 476 D HN 0.321 nan 8.370 nan 0.000 0.524 477 D N -0.234 120.161 120.400 -0.008 0.000 2.290 477 D HA 0.013 4.659 4.640 0.009 0.000 0.224 477 D C 0.713 177.114 176.300 0.168 0.000 0.967 477 D CA 0.848 54.885 54.000 0.061 0.000 0.893 477 D CB -0.495 40.347 40.800 0.070 0.000 1.037 477 D HN 0.464 nan 8.370 nan 0.000 0.477 478 Y N 0.000 120.322 120.300 0.037 0.000 2.660 478 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 478 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 478 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758