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 3hk0_1_B DATA FIRST_RESID 110 DATA SEQUENCE QDVKVFSEDG TSKVVEILAD MTARDLCQLL VYKXXXXXXN SWTLVEHHPH DATA SEQUENCE LGLERCLEDH ELVVQVESTM ASESKFLFRK NYAKYEFFKN PMNFFPEQMV DATA SEQUENCE TWSXXXXXXX XXLLQNFLNS SSSPEIQGFL HVKELGKKSW KKLYVCLRRS DATA SEQUENCE GLYCSXXXXX XXXXXLQLLA DLEDSNIFSL IAGRKQYNAP TDHGLCIKPN DATA SEQUENCE KVRNETKELR LLCAEDEQTR TSWMTAFRLL KYGMLLYQNY R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 110 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 110 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 110 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 111 D N 1.046 121.450 120.400 0.007 0.000 2.249 111 D HA 0.391 5.033 4.640 0.005 0.000 0.246 111 D C -1.039 175.275 176.300 0.023 0.000 1.114 111 D CA 0.175 54.176 54.000 0.002 0.000 0.854 111 D CB 1.853 42.654 40.800 0.002 0.000 1.132 111 D HN -0.014 nan 8.370 nan 0.000 0.461 112 V N 2.024 121.942 119.914 0.007 0.000 2.588 112 V HA 0.533 4.656 4.120 0.005 0.000 0.304 112 V C 0.384 176.497 176.094 0.031 0.000 1.042 112 V CA -0.858 61.472 62.300 0.050 0.000 0.877 112 V CB 1.716 33.532 31.823 -0.011 0.000 0.996 112 V HN 0.579 nan 8.190 nan 0.000 0.425 113 K N 3.292 123.756 120.400 0.107 0.000 2.183 113 K HA 0.807 5.130 4.320 0.005 0.000 0.274 113 K C -0.904 175.761 176.600 0.109 0.000 1.009 113 K CA -0.399 55.907 56.287 0.031 0.000 0.888 113 K CB 1.608 34.114 32.500 0.010 0.000 1.078 113 K HN 0.581 nan 8.250 nan 0.000 0.459 114 V N 3.103 122.983 119.914 -0.057 0.000 2.531 114 V HA 0.544 4.667 4.120 0.005 0.000 0.301 114 V C -1.114 174.933 176.094 -0.077 0.000 1.034 114 V CA -0.923 61.403 62.300 0.044 0.000 0.865 114 V CB 1.148 32.938 31.823 -0.055 0.000 0.995 114 V HN 0.782 nan 8.190 nan 0.000 0.424 115 F N 2.061 122.076 119.950 0.108 0.000 2.410 115 F HA 0.503 5.033 4.527 0.004 0.000 0.349 115 F C 1.100 176.964 175.800 0.106 0.000 1.117 115 F CA 0.112 58.159 58.000 0.079 0.000 1.104 115 F CB 1.699 40.730 39.000 0.051 0.000 1.122 115 F HN 0.440 nan 8.300 nan 0.000 0.483 116 S N 1.569 117.410 115.700 0.235 0.000 2.645 116 S HA 0.275 4.748 4.470 0.005 0.000 0.266 116 S C 1.508 176.218 174.600 0.183 0.000 1.258 116 S CA 0.040 58.370 58.200 0.216 0.000 0.990 116 S CB 1.194 64.495 63.200 0.169 0.000 0.967 116 S HN 0.797 nan 8.310 nan 0.000 0.556 117 E N 0.804 121.089 120.200 0.142 0.000 2.267 117 E HA -0.210 4.143 4.350 0.005 0.000 0.197 117 E C 1.092 177.741 176.600 0.082 0.000 0.998 117 E CA 1.802 58.256 56.400 0.090 0.000 0.830 117 E CB -0.946 28.799 29.700 0.075 0.000 0.751 117 E HN 0.701 nan 8.360 nan 0.000 0.491 118 D N -1.010 119.450 120.400 0.099 0.000 2.178 118 D HA 0.123 4.766 4.640 0.005 0.000 0.202 118 D C 1.733 178.090 176.300 0.094 0.000 0.974 118 D CA 1.665 55.716 54.000 0.084 0.000 0.841 118 D CB -0.126 40.722 40.800 0.080 0.000 0.953 118 D HN 0.788 nan 8.370 nan 0.000 0.478 119 G N -0.239 108.646 108.800 0.142 0.000 2.201 119 G HA2 -0.225 3.738 3.960 0.005 0.000 0.212 119 G HA3 -0.225 3.738 3.960 0.005 0.000 0.212 119 G C 0.562 175.601 174.900 0.232 0.000 0.994 119 G CA 0.309 45.529 45.100 0.200 0.000 0.644 119 G HN 0.541 nan 8.290 nan 0.000 0.508 120 T N 0.130 114.766 114.554 0.137 0.000 2.860 120 T HA 0.615 4.968 4.350 0.005 0.000 0.299 120 T C 0.357 175.042 174.700 -0.025 0.000 1.045 120 T CA 0.741 62.874 62.100 0.055 0.000 1.071 120 T CB 1.792 70.680 68.868 0.033 0.000 0.985 120 T HN 1.782 nan 8.240 nan 0.000 0.537 121 S N 0.075 115.674 115.700 -0.168 0.000 2.550 121 S HA 0.726 5.199 4.470 0.005 0.000 0.270 121 S C -1.452 172.996 174.600 -0.254 0.000 1.145 121 S CA -1.243 56.733 58.200 -0.374 0.000 0.852 121 S CB 2.130 64.763 63.200 -0.944 0.000 1.119 121 S HN 1.108 nan 8.310 nan 0.000 0.465 122 K N 0.514 120.769 120.400 -0.242 0.000 2.477 122 K HA 0.693 5.016 4.320 0.005 0.000 0.255 122 K C -1.567 174.934 176.600 -0.165 0.000 0.952 122 K CA -0.909 55.273 56.287 -0.175 0.000 0.826 122 K CB 1.606 34.021 32.500 -0.142 0.000 1.331 122 K HN 0.485 nan 8.250 nan 0.000 0.437 123 V N 1.674 121.516 119.914 -0.122 0.000 2.370 123 V HA 0.350 4.473 4.120 0.005 0.000 0.279 123 V C -0.436 175.606 176.094 -0.087 0.000 1.029 123 V CA -0.761 61.484 62.300 -0.091 0.000 0.870 123 V CB 1.414 33.199 31.823 -0.064 0.000 0.984 123 V HN 0.549 nan 8.190 nan 0.000 0.451 124 V N 3.707 123.566 119.914 -0.091 0.000 2.680 124 V HA 0.437 4.560 4.120 0.005 0.000 0.309 124 V C -0.028 176.021 176.094 -0.075 0.000 1.052 124 V CA -0.870 61.372 62.300 -0.096 0.000 0.908 124 V CB 2.065 33.805 31.823 -0.139 0.000 1.001 124 V HN 0.881 nan 8.190 nan 0.000 0.431 125 E N 3.455 123.617 120.200 -0.064 0.000 2.152 125 E HA 0.433 4.786 4.350 0.005 0.000 0.285 125 E C -1.080 175.483 176.600 -0.061 0.000 1.043 125 E CA -0.495 55.875 56.400 -0.051 0.000 0.839 125 E CB 0.876 30.553 29.700 -0.039 0.000 1.069 125 E HN 0.636 nan 8.360 nan 0.000 0.399 126 I N 1.894 122.430 120.570 -0.057 0.000 2.493 126 I HA 0.317 4.490 4.170 0.005 0.000 0.298 126 I C -0.610 175.483 176.117 -0.039 0.000 0.998 126 I CA -0.974 60.289 61.300 -0.061 0.000 1.137 126 I CB 0.938 38.889 38.000 -0.081 0.000 1.310 126 I HN 0.219 nan 8.210 nan 0.000 0.445 127 L N 4.315 125.515 121.223 -0.038 0.000 2.417 127 L HA 0.297 4.640 4.340 0.005 0.000 0.268 127 L C 1.691 178.551 176.870 -0.017 0.000 1.158 127 L CA 0.177 55.003 54.840 -0.024 0.000 0.819 127 L CB 0.906 42.950 42.059 -0.026 0.000 1.112 127 L HN 1.009 nan 8.230 nan 0.000 0.458 128 A N 2.379 125.197 122.820 -0.004 0.000 2.076 128 A HA -0.173 4.149 4.320 0.005 0.000 0.220 128 A C 1.288 178.877 177.584 0.008 0.000 1.160 128 A CA 1.419 53.460 52.037 0.007 0.000 0.653 128 A CB -0.599 18.410 19.000 0.015 0.000 0.801 128 A HN 0.862 nan 8.150 nan 0.000 0.455 129 D N -1.284 119.117 120.400 0.002 0.000 2.328 129 D HA 0.084 4.726 4.640 0.005 0.000 0.226 129 D C 0.442 176.742 176.300 -0.000 0.000 1.066 129 D CA 0.042 54.045 54.000 0.006 0.000 0.861 129 D CB -0.488 40.315 40.800 0.005 0.000 0.912 129 D HN 0.413 nan 8.370 nan 0.000 0.521 130 M N 1.485 121.077 119.600 -0.013 0.000 2.146 130 M HA 0.179 4.662 4.480 0.005 0.000 0.357 130 M C 0.380 176.665 176.300 -0.025 0.000 1.261 130 M CA -0.321 54.962 55.300 -0.027 0.000 1.106 130 M CB 1.472 34.041 32.600 -0.051 0.000 1.612 130 M HN -0.020 nan 8.290 nan 0.000 0.470 131 T N 0.303 114.848 114.554 -0.014 0.000 2.816 131 T HA 0.429 4.782 4.350 0.005 0.000 0.282 131 T C 1.244 175.924 174.700 -0.032 0.000 0.993 131 T CA -0.353 61.741 62.100 -0.010 0.000 0.994 131 T CB 1.137 70.021 68.868 0.026 0.000 1.025 131 T HN 0.704 nan 8.240 nan 0.000 0.529 132 A N 1.105 123.904 122.820 -0.035 0.000 1.908 132 A HA -0.143 4.179 4.320 0.005 0.000 0.218 132 A C 2.458 180.047 177.584 0.008 0.000 1.181 132 A CA 2.023 54.041 52.037 -0.032 0.000 0.627 132 A CB -0.935 18.054 19.000 -0.019 0.000 0.818 132 A HN 0.997 nan 8.150 nan 0.000 0.445 133 R N -0.821 119.702 120.500 0.039 0.000 2.153 133 R HA -0.085 4.258 4.340 0.005 0.000 0.218 133 R C 1.106 177.427 176.300 0.036 0.000 1.072 133 R CA 1.396 57.538 56.100 0.070 0.000 0.990 133 R CB -0.492 29.866 30.300 0.097 0.000 0.889 133 R HN 0.298 nan 8.270 nan 0.000 0.452 134 D N 1.562 121.963 120.400 0.002 0.000 2.103 134 D HA -0.206 4.437 4.640 0.005 0.000 0.190 134 D C 1.978 178.239 176.300 -0.065 0.000 0.997 134 D CA 1.349 55.331 54.000 -0.030 0.000 0.833 134 D CB -0.298 40.478 40.800 -0.039 0.000 0.961 134 D HN 0.206 nan 8.370 nan 0.000 0.447 135 L N 0.470 121.637 121.223 -0.094 0.000 2.042 135 L HA -0.216 4.127 4.340 0.005 0.000 0.210 135 L C 2.458 179.207 176.870 -0.203 0.000 1.076 135 L CA 1.173 55.913 54.840 -0.167 0.000 0.749 135 L CB -0.165 41.764 42.059 -0.216 0.000 0.893 135 L HN 0.164 nan 8.230 nan 0.000 0.432 136 C N -0.442 118.810 119.300 -0.080 0.000 2.413 136 C HA -0.205 4.258 4.460 0.005 0.000 0.276 136 C C 2.682 177.659 174.990 -0.020 0.000 1.248 136 C CA 0.815 59.853 59.018 0.035 0.000 1.742 136 C CB -0.908 27.016 27.740 0.307 0.000 2.017 136 C HN 0.571 nan 8.230 nan 0.000 0.481 137 Q N -0.372 119.432 119.800 0.007 0.000 2.230 137 Q HA -0.084 4.259 4.340 0.005 0.000 0.202 137 Q C 2.058 178.038 176.000 -0.033 0.000 0.963 137 Q CA 0.785 56.600 55.803 0.021 0.000 0.866 137 Q CB -0.229 28.527 28.738 0.029 0.000 0.931 137 Q HN 0.572 nan 8.270 nan 0.000 0.452 138 L N 0.131 121.292 121.223 -0.104 0.000 2.376 138 L HA -0.071 4.271 4.340 0.005 0.000 0.219 138 L C 1.496 178.276 176.870 -0.151 0.000 1.133 138 L CA 1.333 56.101 54.840 -0.120 0.000 0.816 138 L CB 0.103 42.073 42.059 -0.148 0.000 0.933 138 L HN 0.154 nan 8.230 nan 0.000 0.449 139 L N -2.338 118.705 121.223 -0.300 0.000 2.357 139 L HA 0.094 4.437 4.340 0.005 0.000 0.211 139 L C 2.450 179.126 176.870 -0.324 0.000 1.075 139 L CA 0.595 55.151 54.840 -0.474 0.000 0.830 139 L CB -0.630 40.757 42.059 -1.120 0.000 0.996 139 L HN 0.138 nan 8.230 nan 0.000 0.467 140 V N -0.628 119.162 119.914 -0.205 0.000 2.307 140 V HA -0.261 3.862 4.120 0.005 0.000 0.245 140 V C 1.193 177.304 176.094 0.029 0.000 1.045 140 V CA 1.417 63.685 62.300 -0.053 0.000 1.024 140 V CB -0.631 31.243 31.823 0.085 0.000 0.651 140 V HN 0.252 nan 8.190 nan 0.000 0.449 141 Y N 1.848 122.111 120.300 -0.062 0.000 2.442 141 Y HA 0.419 4.972 4.550 0.005 0.000 0.330 141 Y C 0.911 176.757 175.900 -0.089 0.000 1.129 141 Y CA 0.138 58.207 58.100 -0.052 0.000 1.365 141 Y CB 0.123 38.556 38.460 -0.044 0.000 1.233 141 Y HN 0.741 nan 8.280 nan 0.000 0.529 150 S N -0.645 115.016 115.700 -0.065 0.000 2.461 150 S HA 0.225 4.698 4.470 0.005 0.000 0.228 150 S C 0.656 175.066 174.600 -0.316 0.000 1.005 150 S CA 0.173 58.223 58.200 -0.249 0.000 0.942 150 S CB -0.647 62.296 63.200 -0.429 0.000 0.776 150 S HN 0.603 nan 8.310 nan 0.000 0.514 151 W N 1.342 122.549 121.300 -0.155 0.000 2.231 151 W HA 0.403 5.065 4.660 0.004 0.000 0.341 151 W C 0.753 177.196 176.519 -0.127 0.000 1.298 151 W CA 0.253 57.461 57.345 -0.228 0.000 1.266 151 W CB 0.551 29.954 29.460 -0.094 0.000 1.172 151 W HN 0.056 nan 8.180 nan 0.000 0.568 152 T N 3.901 118.542 114.554 0.145 0.000 2.900 152 T HA 0.550 4.903 4.350 0.005 0.000 0.303 152 T C -1.174 173.649 174.700 0.204 0.000 1.142 152 T CA -0.815 61.361 62.100 0.126 0.000 1.007 152 T CB 0.645 69.521 68.868 0.013 0.000 1.156 152 T HN 0.259 nan 8.240 nan 0.000 0.490 153 L N 3.496 124.842 121.223 0.206 0.000 2.289 153 L HA 0.675 5.018 4.340 0.005 0.000 0.285 153 L C -0.448 176.551 176.870 0.214 0.000 1.049 153 L CA -0.960 54.022 54.840 0.237 0.000 0.804 153 L CB 1.779 43.930 42.059 0.154 0.000 1.195 153 L HN 0.370 nan 8.230 nan 0.000 0.428 154 V N 2.570 122.635 119.914 0.252 0.000 2.435 154 V HA 0.210 4.333 4.120 0.005 0.000 0.290 154 V C 0.109 176.365 176.094 0.270 0.000 1.030 154 V CA -0.691 61.740 62.300 0.217 0.000 0.881 154 V CB 1.705 33.629 31.823 0.167 0.000 0.983 154 V HN 0.722 nan 8.190 nan 0.000 0.445 155 E N 3.685 124.010 120.200 0.210 0.000 2.044 155 E HA 0.230 4.583 4.350 0.005 0.000 0.282 155 E C -1.042 175.522 176.600 -0.061 0.000 1.031 155 E CA -0.450 55.997 56.400 0.077 0.000 0.824 155 E CB 0.367 30.185 29.700 0.196 0.000 1.076 155 E HN 0.806 nan 8.360 nan 0.000 0.395 156 H N 4.309 123.180 119.070 -0.331 0.000 2.511 156 H HA 0.254 4.812 4.556 0.005 0.000 0.328 156 H C -1.162 173.902 175.328 -0.440 0.000 1.044 156 H CA -0.599 55.288 56.048 -0.269 0.000 1.212 156 H CB 0.536 30.228 29.762 -0.117 0.000 1.428 156 H HN 0.454 nan 8.280 nan 0.000 0.483 157 H N 6.637 125.473 119.070 -0.391 0.000 2.792 157 H HA 0.154 4.713 4.556 0.005 0.000 0.298 157 H C -2.123 172.968 175.328 -0.396 0.000 1.042 157 H CA -2.174 53.703 56.048 -0.285 0.000 1.300 157 H CB 1.584 31.137 29.762 -0.349 0.000 1.431 157 H HN 0.650 nan 8.280 nan 0.000 0.496 158 P HA -0.171 nan 4.420 nan 0.000 0.216 158 P C 1.729 179.037 177.300 0.012 0.000 1.153 158 P CA 1.274 64.327 63.100 -0.078 0.000 0.844 158 P CB 0.177 31.896 31.700 0.032 0.000 0.787 159 H N 0.043 119.072 119.070 -0.069 0.000 2.353 159 H HA -0.038 4.520 4.556 0.004 0.000 0.300 159 H C 1.751 177.046 175.328 -0.055 0.000 1.090 159 H CA 1.198 57.209 56.048 -0.062 0.000 1.327 159 H CB -1.508 28.223 29.762 -0.052 0.000 1.383 159 H HN 0.135 nan 8.280 nan 0.000 0.508 160 L N 0.035 120.893 121.223 -0.608 0.000 2.313 160 L HA 0.127 4.470 4.340 0.005 0.000 0.214 160 L C 1.592 178.426 176.870 -0.060 0.000 1.119 160 L CA 0.705 55.328 54.840 -0.361 0.000 0.809 160 L CB -0.449 41.266 42.059 -0.573 0.000 0.933 160 L HN 0.592 nan 8.230 nan 0.000 0.449 161 G N 1.231 109.980 108.800 -0.086 0.000 2.246 161 G HA2 -0.250 3.713 3.960 0.005 0.000 0.273 161 G HA3 -0.250 3.713 3.960 0.005 0.000 0.273 161 G C -0.502 174.406 174.900 0.013 0.000 1.055 161 G CA -0.096 45.014 45.100 0.016 0.000 0.851 161 G HN 0.129 nan 8.290 nan 0.000 0.500 162 L N 0.112 121.292 121.223 -0.072 0.000 2.408 162 L HA 0.787 5.129 4.340 0.005 0.000 0.268 162 L C -0.003 176.937 176.870 0.116 0.000 0.986 162 L CA -0.965 53.867 54.840 -0.014 0.000 0.820 162 L CB 1.975 43.872 42.059 -0.270 0.000 1.303 162 L HN 0.561 nan 8.230 nan 0.000 0.411 163 E N 2.859 123.227 120.200 0.280 0.000 2.429 163 E HA 0.842 5.194 4.350 0.005 0.000 0.276 163 E C -1.228 175.594 176.600 0.371 0.000 0.953 163 E CA -1.204 55.400 56.400 0.340 0.000 0.787 163 E CB 2.906 32.765 29.700 0.264 0.000 1.307 163 E HN 0.440 nan 8.360 nan 0.000 0.458 164 R N 1.251 121.891 120.500 0.234 0.000 2.563 164 R HA 0.314 4.657 4.340 0.005 0.000 0.262 164 R C -1.640 174.692 176.300 0.053 0.000 1.128 164 R CA -0.604 55.510 56.100 0.024 0.000 0.969 164 R CB 1.408 31.483 30.300 -0.375 0.000 1.251 164 R HN 0.799 nan 8.270 nan 0.000 0.442 165 C N 4.877 124.195 119.300 0.030 0.000 2.653 165 C HA 0.258 4.720 4.460 0.005 0.000 0.421 165 C C 0.928 175.931 174.990 0.021 0.000 1.334 165 C CA -0.522 58.518 59.018 0.038 0.000 1.885 165 C CB -0.560 27.183 27.740 0.004 0.000 2.645 165 C HN 0.548 nan 8.230 nan 0.000 0.601 166 L N 3.931 125.187 121.223 0.054 0.000 2.426 166 L HA 0.186 4.528 4.340 0.005 0.000 0.271 166 L C 0.709 177.554 176.870 -0.041 0.000 1.169 166 L CA 0.025 54.876 54.840 0.019 0.000 0.836 166 L CB 0.200 42.294 42.059 0.059 0.000 1.112 166 L HN 0.626 nan 8.230 nan 0.000 0.465 167 E N 1.748 121.862 120.200 -0.143 0.000 2.392 167 E HA -0.025 4.328 4.350 0.005 0.000 0.264 167 E C 0.367 176.915 176.600 -0.086 0.000 1.024 167 E CA -0.236 56.078 56.400 -0.143 0.000 0.903 167 E CB 0.714 30.210 29.700 -0.340 0.000 0.963 167 E HN 0.426 nan 8.360 nan 0.000 0.432 168 D N 1.152 121.601 120.400 0.081 0.000 2.203 168 D HA -0.215 4.428 4.640 0.005 0.000 0.199 168 D C 1.594 177.942 176.300 0.079 0.000 0.997 168 D CA 1.481 55.548 54.000 0.111 0.000 0.863 168 D CB -0.123 40.798 40.800 0.202 0.000 0.928 168 D HN 0.601 nan 8.370 nan 0.000 0.458 169 H N -0.101 118.988 119.070 0.031 0.000 2.551 169 H HA 0.195 4.754 4.556 0.004 0.000 0.266 169 H C 0.080 175.431 175.328 0.038 0.000 0.964 169 H CA 0.046 56.113 56.048 0.032 0.000 1.180 169 H CB -0.224 29.560 29.762 0.036 0.000 1.408 169 H HN 0.085 nan 8.280 nan 0.000 0.563 170 E N 1.566 121.435 120.200 -0.551 0.000 2.415 170 E HA 0.049 4.401 4.350 0.005 0.000 0.263 170 E C -0.532 176.011 176.600 -0.095 0.000 0.995 170 E CA -0.443 55.746 56.400 -0.353 0.000 0.915 170 E CB 1.083 30.623 29.700 -0.266 0.000 0.951 170 E HN 0.103 nan 8.360 nan 0.000 0.449 171 L N 4.318 125.532 121.223 -0.015 0.000 2.477 171 L HA -0.080 4.262 4.340 0.005 0.000 0.272 171 L C 1.122 178.009 176.870 0.029 0.000 1.157 171 L CA 0.611 55.462 54.840 0.018 0.000 0.889 171 L CB 1.027 43.114 42.059 0.047 0.000 1.158 171 L HN 0.525 nan 8.230 nan 0.000 0.473 172 V N 4.809 124.721 119.914 -0.003 0.000 2.490 172 V HA -0.222 3.901 4.120 0.005 0.000 0.250 172 V C 1.975 178.111 176.094 0.071 0.000 1.061 172 V CA 1.548 63.839 62.300 -0.016 0.000 1.064 172 V CB -0.270 31.469 31.823 -0.141 0.000 0.670 172 V HN 0.732 nan 8.190 nan 0.000 0.461 173 V N -0.763 119.186 119.914 0.059 0.000 2.427 173 V HA -0.213 3.910 4.120 0.005 0.000 0.248 173 V C 2.570 178.731 176.094 0.112 0.000 1.051 173 V CA 1.823 64.174 62.300 0.085 0.000 1.048 173 V CB -0.080 31.776 31.823 0.055 0.000 0.666 173 V HN 0.507 nan 8.190 nan 0.000 0.456 174 Q N -0.226 119.638 119.800 0.107 0.000 2.020 174 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 174 Q C 2.269 178.361 176.000 0.152 0.000 0.982 174 Q CA 2.349 58.222 55.803 0.117 0.000 0.838 174 Q CB -0.766 28.038 28.738 0.110 0.000 0.899 174 Q HN 0.581 nan 8.270 nan 0.000 0.423 175 V N 1.464 121.492 119.914 0.189 0.000 2.332 175 V HA -0.270 3.852 4.120 0.005 0.000 0.248 175 V C 2.627 178.879 176.094 0.263 0.000 1.055 175 V CA 2.569 65.018 62.300 0.248 0.000 1.038 175 V CB -1.451 30.566 31.823 0.322 0.000 0.651 175 V HN 0.547 nan 8.190 nan 0.000 0.450 176 E N 0.604 121.001 120.200 0.328 0.000 2.209 176 E HA -0.292 4.061 4.350 0.005 0.000 0.196 176 E C 2.281 178.975 176.600 0.157 0.000 0.993 176 E CA 1.754 58.325 56.400 0.285 0.000 0.819 176 E CB -0.837 29.064 29.700 0.335 0.000 0.745 176 E HN 0.898 nan 8.360 nan 0.000 0.477 177 S N 0.049 115.833 115.700 0.140 0.000 2.481 177 S HA -0.087 4.386 4.470 0.005 0.000 0.231 177 S C 2.059 176.714 174.600 0.092 0.000 0.996 177 S CA 1.570 59.831 58.200 0.102 0.000 0.942 177 S CB -0.435 62.819 63.200 0.091 0.000 0.768 177 S HN 0.740 nan 8.310 nan 0.000 0.520 178 T N -0.675 113.946 114.554 0.111 0.000 3.145 178 T HA 0.424 4.777 4.350 0.005 0.000 0.255 178 T C 0.496 175.263 174.700 0.112 0.000 1.039 178 T CA -0.579 61.583 62.100 0.103 0.000 0.928 178 T CB -0.295 68.647 68.868 0.123 0.000 1.029 178 T HN 0.131 nan 8.240 nan 0.000 0.554 179 M N 2.237 121.899 119.600 0.102 0.000 2.233 179 M HA 0.625 5.108 4.480 0.005 0.000 0.350 179 M C 0.753 177.101 176.300 0.079 0.000 1.176 179 M CA -0.638 54.721 55.300 0.099 0.000 1.150 179 M CB 0.493 33.084 32.600 -0.016 0.000 1.530 179 M HN 0.324 nan 8.290 nan 0.000 0.459 180 A N 2.177 125.063 122.820 0.111 0.000 2.301 180 A HA 0.691 5.014 4.320 0.005 0.000 0.287 180 A C 1.472 179.032 177.584 -0.039 0.000 1.274 180 A CA 0.342 52.396 52.037 0.027 0.000 0.865 180 A CB -0.498 18.521 19.000 0.032 0.000 1.324 180 A HN 0.989 nan 8.150 nan 0.000 0.508 181 S N -1.465 114.169 115.700 -0.110 0.000 2.353 181 S HA 0.061 4.533 4.470 0.005 0.000 0.222 181 S C 1.767 176.312 174.600 -0.092 0.000 1.035 181 S CA 2.464 60.609 58.200 -0.092 0.000 1.025 181 S CB -0.706 62.431 63.200 -0.104 0.000 0.902 181 S HN 1.257 nan 8.310 nan 0.000 0.440 182 E N 0.754 120.846 120.200 -0.178 0.000 2.479 182 E HA 0.476 4.829 4.350 0.005 0.000 0.193 182 E C 0.903 177.469 176.600 -0.057 0.000 1.049 182 E CA 0.275 56.601 56.400 -0.122 0.000 0.870 182 E CB -0.508 29.094 29.700 -0.163 0.000 0.944 182 E HN 0.524 nan 8.360 nan 0.000 0.492 183 S N 1.206 116.895 115.700 -0.018 0.000 2.549 183 S HA 0.318 4.790 4.470 0.005 0.000 0.286 183 S C 0.036 174.587 174.600 -0.082 0.000 1.314 183 S CA 0.047 58.247 58.200 0.000 0.000 1.062 183 S CB 0.568 63.813 63.200 0.075 0.000 0.865 183 S HN 0.485 nan 8.310 nan 0.000 0.498 184 K N 1.388 121.723 120.400 -0.108 0.000 2.318 184 K HA 0.465 4.788 4.320 0.005 0.000 0.249 184 K C -1.328 175.241 176.600 -0.052 0.000 0.942 184 K CA -0.602 55.665 56.287 -0.033 0.000 0.808 184 K CB 1.219 33.608 32.500 -0.186 0.000 1.189 184 K HN 0.335 nan 8.250 nan 0.000 0.428 185 F N 2.352 122.437 119.950 0.226 0.000 2.411 185 F HA 0.309 4.838 4.527 0.004 0.000 0.355 185 F C 0.093 176.035 175.800 0.236 0.000 1.117 185 F CA -0.576 57.537 58.000 0.189 0.000 1.139 185 F CB 0.522 39.612 39.000 0.150 0.000 1.120 185 F HN 0.100 nan 8.300 nan 0.000 0.493 186 L N 4.351 125.796 121.223 0.370 0.000 2.309 186 L HA 0.411 4.754 4.340 0.005 0.000 0.282 186 L C -0.875 176.196 176.870 0.334 0.000 1.036 186 L CA -0.809 54.201 54.840 0.282 0.000 0.806 186 L CB 1.436 43.558 42.059 0.106 0.000 1.220 186 L HN 0.414 nan 8.230 nan 0.000 0.429 187 F N 4.907 124.936 119.950 0.133 0.000 2.375 187 F HA 0.585 5.114 4.527 0.004 0.000 0.361 187 F C 0.029 175.954 175.800 0.209 0.000 1.117 187 F CA -0.567 57.493 58.000 0.099 0.000 1.037 187 F CB 0.362 39.335 39.000 -0.045 0.000 1.192 187 F HN 0.518 nan 8.300 nan 0.000 0.452 188 R N 3.700 124.152 120.500 -0.079 0.000 2.795 188 R HA 0.558 4.901 4.340 0.005 0.000 0.268 188 R C -1.403 174.816 176.300 -0.136 0.000 1.041 188 R CA -1.258 54.840 56.100 -0.004 0.000 0.927 188 R CB 1.276 31.575 30.300 -0.001 0.000 1.235 188 R HN 0.212 nan 8.270 nan 0.000 0.463 189 K N 1.296 121.446 120.400 -0.416 0.000 2.144 189 K HA 0.239 4.562 4.320 0.005 0.000 0.270 189 K C -0.771 175.461 176.600 -0.614 0.000 1.005 189 K CA -0.591 55.225 56.287 -0.785 0.000 0.932 189 K CB 0.861 32.657 32.500 -1.173 0.000 1.021 189 K HN 0.564 nan 8.250 nan 0.000 0.462 190 N N 2.361 120.680 118.700 -0.634 0.000 2.549 190 N HA 0.130 4.872 4.740 0.005 0.000 0.281 190 N C -0.893 174.372 175.510 -0.409 0.000 1.084 190 N CA -0.255 52.545 53.050 -0.417 0.000 0.862 190 N CB 0.432 38.787 38.487 -0.220 0.000 1.333 190 N HN 0.346 nan 8.380 nan 0.000 0.523 191 Y N 1.215 121.451 120.300 -0.107 0.000 2.461 191 Y HA 0.384 4.937 4.550 0.005 0.000 0.277 191 Y C 1.410 177.280 175.900 -0.051 0.000 1.182 191 Y CA 0.025 58.074 58.100 -0.085 0.000 1.276 191 Y CB 0.490 38.900 38.460 -0.084 0.000 1.087 191 Y HN 0.656 nan 8.280 nan 0.000 0.519 192 A N -0.710 122.139 122.820 0.048 0.000 2.676 192 A HA 0.242 4.565 4.320 0.005 0.000 0.297 192 A C 1.686 179.243 177.584 -0.045 0.000 1.132 192 A CA -0.331 51.725 52.037 0.033 0.000 0.972 192 A CB -0.034 18.994 19.000 0.046 0.000 1.197 192 A HN 0.131 nan 8.150 nan 0.000 0.524 193 K N -0.593 119.729 120.400 -0.129 0.000 2.057 193 K HA -0.099 4.223 4.320 0.005 0.000 0.207 193 K C -0.419 175.826 176.600 -0.592 0.000 1.049 193 K CA 1.432 57.479 56.287 -0.400 0.000 0.931 193 K CB -0.107 32.077 32.500 -0.527 0.000 0.714 193 K HN 0.640 nan 8.250 nan 0.000 0.440 194 Y N 0.224 120.556 120.300 0.052 0.000 2.517 194 Y HA 0.186 4.739 4.550 0.004 0.000 0.330 194 Y C 0.724 176.532 175.900 -0.153 0.000 0.917 194 Y CA -0.628 57.453 58.100 -0.032 0.000 1.131 194 Y CB 0.613 39.106 38.460 0.054 0.000 1.175 194 Y HN -0.077 nan 8.280 nan 0.000 0.620 195 E N 0.188 120.378 120.200 -0.017 0.000 2.118 195 E HA -0.217 4.136 4.350 0.005 0.000 0.195 195 E C 1.808 178.312 176.600 -0.160 0.000 0.992 195 E CA 1.181 57.594 56.400 0.022 0.000 0.804 195 E CB -0.129 29.694 29.700 0.205 0.000 0.741 195 E HN 0.621 nan 8.360 nan 0.000 0.458 196 F N 0.450 119.916 119.950 -0.808 0.000 2.113 196 F HA -0.146 4.384 4.527 0.005 0.000 0.297 196 F C 2.033 177.456 175.800 -0.627 0.000 1.103 196 F CA 1.273 58.526 58.000 -1.245 0.000 1.248 196 F CB -0.527 37.428 39.000 -1.741 0.000 0.999 196 F HN -0.087 nan 8.300 nan 0.000 0.475 197 F N 0.561 120.210 119.950 -0.501 0.000 2.293 197 F HA -0.092 4.437 4.527 0.004 0.000 0.300 197 F C 2.217 177.695 175.800 -0.536 0.000 1.086 197 F CA 0.845 58.469 58.000 -0.627 0.000 1.375 197 F CB -0.388 38.105 39.000 -0.844 0.000 1.045 197 F HN -0.099 nan 8.300 nan 0.000 0.516 198 K N 0.111 120.368 120.400 -0.238 0.000 2.167 198 K HA -0.021 4.302 4.320 0.005 0.000 0.203 198 K C 0.591 177.164 176.600 -0.044 0.000 1.052 198 K CA 1.136 57.392 56.287 -0.053 0.000 0.956 198 K CB -0.258 32.263 32.500 0.036 0.000 0.735 198 K HN 0.319 nan 8.250 nan 0.000 0.451 199 N N 1.029 119.660 118.700 -0.115 0.000 2.751 199 N HA 0.147 4.890 4.740 0.005 0.000 0.238 199 N C -2.672 172.744 175.510 -0.157 0.000 1.351 199 N CA -1.083 51.921 53.050 -0.077 0.000 0.751 199 N CB 0.806 39.301 38.487 0.013 0.000 1.342 199 N HN -0.211 nan 8.380 nan 0.000 0.540 200 P HA -0.052 nan 4.420 nan 0.000 0.217 200 P C 1.543 178.846 177.300 0.006 0.000 1.151 200 P CA 0.698 63.495 63.100 -0.506 0.000 0.828 200 P CB 0.233 31.611 31.700 -0.536 0.000 0.788 201 M N -1.215 118.409 119.600 0.041 0.000 2.254 201 M HA -0.043 4.440 4.480 0.005 0.000 0.265 201 M C 1.377 177.774 176.300 0.161 0.000 1.066 201 M CA 1.562 56.935 55.300 0.122 0.000 1.123 201 M CB -2.051 30.591 32.600 0.071 0.000 1.388 201 M HN 0.000 nan 8.290 nan 0.000 0.425 202 N N -0.767 118.012 118.700 0.132 0.000 2.535 202 N HA 0.227 4.970 4.740 0.005 0.000 0.294 202 N C 0.688 176.275 175.510 0.127 0.000 1.408 202 N CA -0.269 52.852 53.050 0.120 0.000 0.927 202 N CB -0.544 37.984 38.487 0.069 0.000 1.276 202 N HN 0.210 nan 8.380 nan 0.000 0.505 203 F N -0.331 119.627 119.950 0.013 0.000 2.315 203 F HA 0.514 5.044 4.527 0.005 0.000 0.284 203 F C -0.015 175.674 175.800 -0.186 0.000 1.049 203 F CA -0.067 57.861 58.000 -0.120 0.000 1.323 203 F CB 0.380 39.283 39.000 -0.161 0.000 1.113 203 F HN 0.166 nan 8.300 nan 0.000 0.544 204 F N 3.230 123.329 119.950 0.248 0.000 2.412 204 F HA 0.323 4.853 4.527 0.005 0.000 0.348 204 F C -1.629 174.183 175.800 0.020 0.000 1.102 204 F CA -2.385 55.660 58.000 0.075 0.000 1.196 204 F CB -0.333 38.773 39.000 0.177 0.000 1.144 204 F HN -0.082 nan 8.300 nan 0.000 0.541 205 P HA 0.067 nan 4.420 nan 0.000 0.266 205 P C -0.409 176.960 177.300 0.116 0.000 1.193 205 P CA -0.126 63.025 63.100 0.086 0.000 0.770 205 P CB 0.141 31.872 31.700 0.051 0.000 0.836 206 E N 1.020 121.276 120.200 0.093 0.000 2.558 206 E HA 0.298 4.651 4.350 0.005 0.000 0.255 206 E C 1.061 177.705 176.600 0.074 0.000 0.968 206 E CA 0.647 57.101 56.400 0.090 0.000 0.939 206 E CB -1.389 28.354 29.700 0.073 0.000 0.921 206 E HN 0.715 nan 8.360 nan 0.000 0.477 207 Q N 0.458 120.297 119.800 0.066 0.000 2.487 207 Q HA -0.237 4.106 4.340 0.005 0.000 0.279 207 Q C 1.062 177.058 176.000 -0.005 0.000 1.228 207 Q CA 1.955 57.776 55.803 0.031 0.000 0.873 207 Q CB -2.930 25.832 28.738 0.040 0.000 1.260 207 Q HN 1.300 nan 8.270 nan 0.000 0.471 208 M N -1.016 118.561 119.600 -0.039 0.000 2.486 208 M HA 0.285 4.768 4.480 0.005 0.000 0.264 208 M C 0.045 176.160 176.300 -0.309 0.000 1.125 208 M CA 1.363 56.574 55.300 -0.148 0.000 1.144 208 M CB 0.921 33.444 32.600 -0.127 0.000 1.353 208 M HN 0.518 nan 8.290 nan 0.000 0.466 209 V N 1.565 121.292 119.914 -0.312 0.000 2.444 209 V HA 0.442 4.565 4.120 0.005 0.000 0.294 209 V C -0.366 175.455 176.094 -0.455 0.000 1.022 209 V CA -0.750 61.248 62.300 -0.503 0.000 0.850 209 V CB 1.269 32.727 31.823 -0.609 0.000 0.992 209 V HN 0.403 nan 8.190 nan 0.000 0.426 210 T N 0.254 114.441 114.554 -0.611 0.000 2.907 210 T HA 0.803 5.156 4.350 0.005 0.000 0.292 210 T C -1.019 173.278 174.700 -0.673 0.000 1.043 210 T CA -0.630 61.200 62.100 -0.451 0.000 1.003 210 T CB 2.043 70.791 68.868 -0.201 0.000 1.084 210 T HN 0.517 nan 8.240 nan 0.000 0.483 211 W N 0.106 121.337 121.300 -0.114 0.000 3.349 211 W HA 0.751 5.413 4.660 0.004 0.000 0.325 211 W C 0.829 177.297 176.519 -0.084 0.000 1.198 211 W CA -0.239 57.034 57.345 -0.121 0.000 0.985 211 W CB 0.554 29.936 29.460 -0.131 0.000 1.556 211 W HN 1.142 nan 8.180 nan 0.000 0.610 223 L N 1.113 122.414 121.223 0.130 0.000 1.976 223 L HA -0.144 4.199 4.340 0.005 0.000 0.209 223 L C 2.350 179.304 176.870 0.141 0.000 1.071 223 L CA 2.858 57.830 54.840 0.219 0.000 0.746 223 L CB -0.844 41.248 42.059 0.055 0.000 0.890 223 L HN 0.608 nan 8.230 nan 0.000 0.432 224 Q N -0.626 119.148 119.800 -0.043 0.000 2.170 224 Q HA -0.222 4.120 4.340 0.005 0.000 0.203 224 Q C 1.950 177.884 176.000 -0.109 0.000 0.976 224 Q CA 1.800 57.540 55.803 -0.104 0.000 0.858 224 Q CB -0.174 28.485 28.738 -0.133 0.000 0.907 224 Q HN 0.706 nan 8.270 nan 0.000 0.433 225 N N -0.366 118.182 118.700 -0.253 0.000 2.120 225 N HA -0.158 4.585 4.740 0.005 0.000 0.188 225 N C 1.569 176.969 175.510 -0.183 0.000 1.024 225 N CA 1.234 53.985 53.050 -0.499 0.000 0.852 225 N CB -0.300 37.327 38.487 -1.434 0.000 1.003 225 N HN 0.271 nan 8.380 nan 0.000 0.424 226 F N 1.353 121.350 119.950 0.078 0.000 2.293 226 F HA 0.017 4.547 4.527 0.004 0.000 0.300 226 F C 2.123 178.022 175.800 0.165 0.000 1.086 226 F CA 0.534 58.693 58.000 0.265 0.000 1.375 226 F CB 0.076 39.255 39.000 0.298 0.000 1.045 226 F HN -0.032 nan 8.300 nan 0.000 0.516 227 L N -1.086 120.301 121.223 0.273 0.000 2.446 227 L HA -0.021 4.322 4.340 0.005 0.000 0.219 227 L C 0.475 177.395 176.870 0.083 0.000 1.116 227 L CA 0.066 54.998 54.840 0.154 0.000 0.844 227 L CB -0.518 41.545 42.059 0.008 0.000 0.970 227 L HN -0.044 nan 8.230 nan 0.000 0.457 228 N N 0.502 119.235 118.700 0.055 0.000 2.406 228 N HA -0.016 4.727 4.740 0.005 0.000 0.251 228 N C 1.031 176.574 175.510 0.056 0.000 1.069 228 N CA 0.038 53.105 53.050 0.028 0.000 0.947 228 N CB 1.071 39.549 38.487 -0.016 0.000 1.111 228 N HN 0.033 nan 8.380 nan 0.000 0.497 229 S N 1.195 116.925 115.700 0.049 0.000 2.603 229 S HA -0.030 4.443 4.470 0.005 0.000 0.229 229 S C 1.282 175.904 174.600 0.036 0.000 0.972 229 S CA 0.216 58.445 58.200 0.048 0.000 0.935 229 S CB -0.020 63.202 63.200 0.037 0.000 0.769 229 S HN 0.404 nan 8.310 nan 0.000 0.536 230 S N 1.825 117.543 115.700 0.031 0.000 2.478 230 S HA 0.144 4.617 4.470 0.005 0.000 0.222 230 S C 1.169 175.790 174.600 0.036 0.000 1.008 230 S CA 0.283 58.498 58.200 0.024 0.000 0.928 230 S CB -0.094 63.114 63.200 0.012 0.000 0.781 230 S HN 0.821 nan 8.310 nan 0.000 0.518 231 S N 1.395 117.129 115.700 0.057 0.000 2.584 231 S HA 0.268 4.741 4.470 0.005 0.000 0.270 231 S C -0.037 174.627 174.600 0.107 0.000 1.346 231 S CA -0.518 57.745 58.200 0.104 0.000 1.018 231 S CB 0.772 64.070 63.200 0.164 0.000 0.899 231 S HN 0.061 nan 8.310 nan 0.000 0.542 232 S N 3.190 118.962 115.700 0.121 0.000 2.328 232 S HA 0.419 4.892 4.470 0.005 0.000 0.204 232 S C -2.703 171.827 174.600 -0.117 0.000 1.475 232 S CA -0.933 57.276 58.200 0.014 0.000 1.148 232 S CB 0.525 63.727 63.200 0.002 0.000 1.077 232 S HN 0.645 nan 8.310 nan 0.000 0.479 233 P HA 0.406 nan 4.420 nan 0.000 0.293 233 P C -0.778 176.194 177.300 -0.547 0.000 1.300 233 P CA -0.508 62.075 63.100 -0.861 0.000 0.792 233 P CB 0.736 31.828 31.700 -1.013 0.000 0.925 234 E N 2.542 122.389 120.200 -0.588 0.000 2.134 234 E HA 0.432 4.785 4.350 0.005 0.000 0.278 234 E C -0.578 175.773 176.600 -0.415 0.000 0.959 234 E CA -0.520 55.662 56.400 -0.363 0.000 0.783 234 E CB 0.773 30.316 29.700 -0.261 0.000 1.095 234 E HN 0.336 nan 8.360 nan 0.000 0.399 235 I N 3.108 123.489 120.570 -0.314 0.000 2.355 235 I HA 0.202 4.375 4.170 0.005 0.000 0.288 235 I C -0.307 175.603 176.117 -0.346 0.000 0.999 235 I CA -0.159 60.879 61.300 -0.437 0.000 1.163 235 I CB 1.283 38.974 38.000 -0.514 0.000 1.316 235 I HN 0.375 nan 8.210 nan 0.000 0.454 236 Q N 3.847 123.429 119.800 -0.365 0.000 2.359 236 Q HA 0.879 5.222 4.340 0.005 0.000 0.274 236 Q C -0.501 175.354 176.000 -0.241 0.000 1.074 236 Q CA -1.089 54.588 55.803 -0.209 0.000 0.810 236 Q CB 3.169 31.900 28.738 -0.013 0.000 1.342 236 Q HN 0.873 nan 8.270 nan 0.000 0.427 237 G N 0.674 109.207 108.800 -0.446 0.000 2.325 237 G HA2 0.298 4.261 3.960 0.005 0.000 0.297 237 G HA3 0.298 4.261 3.960 0.005 0.000 0.297 237 G C -1.795 172.853 174.900 -0.420 0.000 1.448 237 G CA -0.982 43.944 45.100 -0.289 0.000 0.838 237 G HN 0.355 nan 8.290 nan 0.000 0.579 238 F N 0.039 119.936 119.950 -0.089 0.000 2.484 238 F HA 0.660 5.190 4.527 0.005 0.000 0.360 238 F C 0.905 176.658 175.800 -0.078 0.000 1.101 238 F CA 0.282 58.248 58.000 -0.056 0.000 1.251 238 F CB 0.946 39.967 39.000 0.034 0.000 1.132 238 F HN 0.191 nan 8.300 nan 0.000 0.570 239 L N 2.913 124.152 121.223 0.027 0.000 2.472 239 L HA 0.352 4.695 4.340 0.005 0.000 0.260 239 L C -0.910 175.946 176.870 -0.023 0.000 0.963 239 L CA -1.081 53.725 54.840 -0.057 0.000 0.829 239 L CB 2.146 44.045 42.059 -0.266 0.000 1.348 239 L HN 0.525 nan 8.230 nan 0.000 0.408 240 H N 0.789 119.921 119.070 0.104 0.000 2.764 240 H HA 0.373 4.932 4.556 0.005 0.000 0.341 240 H C -0.581 174.932 175.328 0.309 0.000 1.072 240 H CA 0.151 56.328 56.048 0.215 0.000 1.444 240 H CB 1.059 30.928 29.762 0.178 0.000 1.458 240 H HN 0.125 nan 8.280 nan 0.000 0.572 241 V N 3.738 123.875 119.914 0.372 0.000 2.531 241 V HA 0.195 4.318 4.120 0.005 0.000 0.301 241 V C -0.027 175.973 176.094 -0.156 0.000 1.034 241 V CA -1.081 61.279 62.300 0.100 0.000 0.865 241 V CB 1.630 33.443 31.823 -0.017 0.000 0.995 241 V HN 0.667 nan 8.190 nan 0.000 0.424 242 K N 3.382 123.347 120.400 -0.725 0.000 2.234 242 K HA 0.389 4.711 4.320 0.005 0.000 0.282 242 K C -0.115 176.134 176.600 -0.584 0.000 1.039 242 K CA -0.393 55.180 56.287 -1.191 0.000 0.928 242 K CB 1.199 32.523 32.500 -1.960 0.000 1.039 242 K HN 0.825 nan 8.250 nan 0.000 0.470 243 E N 3.714 123.658 120.200 -0.427 0.000 2.313 243 E HA 0.109 4.462 4.350 0.005 0.000 0.276 243 E C -0.685 175.770 176.600 -0.241 0.000 1.031 243 E CA -0.765 55.481 56.400 -0.257 0.000 0.857 243 E CB 0.575 30.178 29.700 -0.162 0.000 1.040 243 E HN 0.392 nan 8.360 nan 0.000 0.408 244 L N 4.077 125.188 121.223 -0.186 0.000 2.559 244 L HA 0.141 4.484 4.340 0.005 0.000 0.274 244 L C 1.485 178.288 176.870 -0.112 0.000 1.205 244 L CA 1.215 55.964 54.840 -0.153 0.000 0.907 244 L CB -0.163 41.822 42.059 -0.122 0.000 1.153 244 L HN 0.934 nan 8.230 nan 0.000 0.490 245 G N 0.435 109.180 108.800 -0.091 0.000 2.812 245 G HA2 -0.289 3.674 3.960 0.005 0.000 0.219 245 G HA3 -0.289 3.674 3.960 0.005 0.000 0.219 245 G C 0.509 175.384 174.900 -0.041 0.000 1.275 245 G CA 0.238 45.306 45.100 -0.052 0.000 0.769 245 G HN 0.887 nan 8.290 nan 0.000 0.527 246 K N 0.437 120.799 120.400 -0.064 0.000 2.098 246 K HA 0.853 5.176 4.320 0.005 0.000 0.257 246 K C 0.653 177.218 176.600 -0.059 0.000 0.999 246 K CA 0.984 57.243 56.287 -0.048 0.000 0.924 246 K CB 0.264 32.735 32.500 -0.049 0.000 1.028 246 K HN 1.693 nan 8.250 nan 0.000 0.466 247 K N 1.337 121.740 120.400 0.004 0.000 3.129 247 K HA 0.405 4.727 4.320 0.005 0.000 0.241 247 K C 0.287 176.952 176.600 0.108 0.000 1.239 247 K CA 0.243 56.575 56.287 0.075 0.000 1.239 247 K CB -0.931 31.655 32.500 0.143 0.000 1.347 247 K HN 1.072 nan 8.250 nan 0.000 0.435 248 S N -0.978 114.698 115.700 -0.041 0.000 2.482 248 S HA 0.819 5.292 4.470 0.005 0.000 0.303 248 S C -1.020 173.522 174.600 -0.097 0.000 1.091 248 S CA -0.860 57.367 58.200 0.045 0.000 1.057 248 S CB 0.769 63.984 63.200 0.025 0.000 1.031 248 S HN 0.477 nan 8.310 nan 0.000 0.485 249 W N 0.488 121.803 121.300 0.025 0.000 2.736 249 W HA 0.712 5.375 4.660 0.005 0.000 0.335 249 W C 0.107 176.673 176.519 0.078 0.000 1.059 249 W CA -0.525 56.848 57.345 0.047 0.000 1.226 249 W CB 1.688 31.175 29.460 0.045 0.000 1.416 249 W HN 0.968 nan 8.180 nan 0.000 0.505 250 K N 1.792 122.365 120.400 0.288 0.000 2.443 250 K HA 0.538 4.861 4.320 0.005 0.000 0.252 250 K C -0.982 175.736 176.600 0.197 0.000 0.933 250 K CA -1.257 55.155 56.287 0.208 0.000 0.792 250 K CB 1.816 34.383 32.500 0.111 0.000 1.185 250 K HN 0.550 nan 8.250 nan 0.000 0.425 251 K N 2.906 123.390 120.400 0.139 0.000 2.228 251 K HA 0.361 4.684 4.320 0.005 0.000 0.284 251 K C -0.854 175.821 176.600 0.124 0.000 1.088 251 K CA -0.110 56.176 56.287 -0.000 0.000 0.941 251 K CB -0.437 31.961 32.500 -0.171 0.000 1.158 251 K HN 0.600 nan 8.250 nan 0.000 0.438 252 L N 4.016 125.311 121.223 0.120 0.000 2.334 252 L HA 0.354 4.697 4.340 0.005 0.000 0.273 252 L C -0.336 176.601 176.870 0.112 0.000 1.013 252 L CA -1.352 53.569 54.840 0.135 0.000 0.816 252 L CB 0.983 43.084 42.059 0.070 0.000 1.278 252 L HN 0.452 nan 8.230 nan 0.000 0.431 253 Y N 2.194 122.435 120.300 -0.097 0.000 2.377 253 Y HA 0.399 4.951 4.550 0.004 0.000 0.330 253 Y C -0.401 175.414 175.900 -0.141 0.000 1.108 253 Y CA -0.041 57.850 58.100 -0.347 0.000 1.308 253 Y CB 0.920 39.047 38.460 -0.554 0.000 1.216 253 Y HN 0.214 nan 8.280 nan 0.000 0.518 254 V N 6.090 125.725 119.914 -0.464 0.000 2.628 254 V HA 0.402 4.525 4.120 0.005 0.000 0.306 254 V C -0.855 175.201 176.094 -0.063 0.000 1.045 254 V CA -1.023 61.165 62.300 -0.187 0.000 0.905 254 V CB 1.644 33.300 31.823 -0.280 0.000 0.997 254 V HN 0.922 nan 8.190 nan 0.000 0.436 255 C N 5.768 125.147 119.300 0.131 0.000 2.441 255 C HA 0.714 5.177 4.460 0.005 0.000 0.318 255 C C -0.724 174.432 174.990 0.278 0.000 1.222 255 C CA -0.553 58.581 59.018 0.195 0.000 1.474 255 C CB 0.547 28.378 27.740 0.152 0.000 2.125 255 C HN 0.945 nan 8.230 nan 0.000 0.479 256 L N 6.531 127.907 121.223 0.257 0.000 2.319 256 L HA 0.652 4.994 4.340 0.005 0.000 0.281 256 L C -0.172 176.771 176.870 0.122 0.000 1.005 256 L CA -0.250 54.743 54.840 0.255 0.000 0.828 256 L CB 0.718 42.992 42.059 0.359 0.000 1.227 256 L HN 0.828 nan 8.230 nan 0.000 0.415 257 R N 2.481 123.082 120.500 0.167 0.000 2.892 257 R HA 0.476 4.819 4.340 0.005 0.000 0.265 257 R C 0.792 177.142 176.300 0.084 0.000 1.025 257 R CA -0.773 55.380 56.100 0.088 0.000 0.982 257 R CB 1.652 32.023 30.300 0.118 0.000 1.185 257 R HN 0.543 nan 8.270 nan 0.000 0.484 258 R N 0.112 120.632 120.500 0.032 0.000 2.127 258 R HA -0.148 4.194 4.340 0.005 0.000 0.238 258 R C 1.804 178.132 176.300 0.046 0.000 1.134 258 R CA 2.077 58.188 56.100 0.017 0.000 0.975 258 R CB -0.230 30.073 30.300 0.005 0.000 0.865 258 R HN 0.637 nan 8.270 nan 0.000 0.447 259 S N -0.641 115.116 115.700 0.094 0.000 2.515 259 S HA 0.115 4.588 4.470 0.005 0.000 0.231 259 S C 0.884 175.561 174.600 0.128 0.000 0.987 259 S CA 0.400 58.674 58.200 0.124 0.000 0.936 259 S CB 0.455 63.755 63.200 0.167 0.000 0.766 259 S HN 0.530 nan 8.310 nan 0.000 0.528 260 G N 0.036 108.916 108.800 0.133 0.000 2.350 260 G HA2 0.308 4.271 3.960 0.005 0.000 0.282 260 G HA3 0.308 4.271 3.960 0.005 0.000 0.282 260 G C -2.051 172.828 174.900 -0.036 0.000 1.314 260 G CA -0.559 44.530 45.100 -0.018 0.000 0.915 260 G HN 0.536 nan 8.290 nan 0.000 0.499 261 L N 0.487 121.578 121.223 -0.220 0.000 2.296 261 L HA 0.863 5.205 4.340 0.005 0.000 0.286 261 L C -1.165 175.498 176.870 -0.344 0.000 1.023 261 L CA -0.817 53.947 54.840 -0.126 0.000 0.812 261 L CB 0.810 42.830 42.059 -0.066 0.000 1.223 261 L HN 0.566 nan 8.230 nan 0.000 0.421 262 Y N 2.768 123.080 120.300 0.021 0.000 2.570 262 Y HA 0.603 5.155 4.550 0.003 0.000 0.345 262 Y C -0.052 175.851 175.900 0.005 0.000 1.014 262 Y CA -0.818 57.289 58.100 0.012 0.000 1.063 262 Y CB 1.759 40.232 38.460 0.023 0.000 1.272 262 Y HN 0.702 nan 8.280 nan 0.000 0.477 263 C N -0.361 119.040 119.300 0.168 0.000 2.345 263 C HA 0.800 5.263 4.460 0.005 0.000 0.323 263 C C 0.432 175.503 174.990 0.135 0.000 1.276 263 C CA -0.869 58.216 59.018 0.112 0.000 1.543 263 C CB 0.358 28.129 27.740 0.051 0.000 2.211 263 C HN 0.863 nan 8.230 nan 0.000 0.493 276 Q N 2.530 122.447 119.800 0.194 0.000 2.314 276 Q HA 0.605 4.948 4.340 0.005 0.000 0.259 276 Q C -0.716 175.386 176.000 0.170 0.000 0.951 276 Q CA -0.759 55.138 55.803 0.157 0.000 0.909 276 Q CB 2.196 30.978 28.738 0.073 0.000 1.236 276 Q HN 0.527 nan 8.270 nan 0.000 0.444 277 L N 4.197 125.483 121.223 0.105 0.000 2.600 277 L HA 0.181 4.524 4.340 0.005 0.000 0.278 277 L C 0.658 177.416 176.870 -0.185 0.000 1.139 277 L CA 0.311 55.037 54.840 -0.190 0.000 0.933 277 L CB -0.396 41.588 42.059 -0.125 0.000 1.266 277 L HN 0.922 nan 8.230 nan 0.000 0.471 278 L N 4.527 125.607 121.223 -0.238 0.000 1.982 278 L HA 0.190 4.533 4.340 0.005 0.000 0.206 278 L C 1.043 177.812 176.870 -0.170 0.000 1.078 278 L CA 1.107 55.848 54.840 -0.165 0.000 0.749 278 L CB -0.494 41.477 42.059 -0.146 0.000 0.894 278 L HN 0.765 nan 8.230 nan 0.000 0.436 279 A N -1.315 121.385 122.820 -0.200 0.000 2.498 279 A HA 0.438 4.761 4.320 0.005 0.000 0.298 279 A C -1.501 175.999 177.584 -0.141 0.000 1.075 279 A CA -0.599 51.353 52.037 -0.141 0.000 0.714 279 A CB 1.435 20.374 19.000 -0.101 0.000 1.299 279 A HN 0.131 nan 8.150 nan 0.000 0.407 280 D N 0.681 121.032 120.400 -0.080 0.000 2.225 280 D HA 0.422 5.065 4.640 0.005 0.000 0.249 280 D C 0.484 176.796 176.300 0.020 0.000 1.052 280 D CA -0.271 53.705 54.000 -0.041 0.000 0.909 280 D CB 1.282 42.066 40.800 -0.025 0.000 1.186 280 D HN 0.400 nan 8.370 nan 0.000 0.431 281 L N 1.502 122.755 121.223 0.050 0.000 2.607 281 L HA 0.200 4.543 4.340 0.005 0.000 0.228 281 L C 0.792 177.710 176.870 0.081 0.000 1.123 281 L CA -0.043 54.870 54.840 0.121 0.000 0.890 281 L CB -0.050 42.079 42.059 0.117 0.000 1.103 281 L HN 0.240 nan 8.230 nan 0.000 0.468 282 E N 1.648 121.875 120.200 0.045 0.000 2.351 282 E HA -0.062 4.291 4.350 0.005 0.000 0.266 282 E C -0.201 176.429 176.600 0.050 0.000 1.031 282 E CA 0.030 56.450 56.400 0.034 0.000 0.911 282 E CB 0.327 30.041 29.700 0.023 0.000 0.986 282 E HN 0.046 nan 8.360 nan 0.000 0.446 283 D N 1.982 122.414 120.400 0.053 0.000 2.705 283 D HA -0.156 4.487 4.640 0.005 0.000 0.240 283 D C -1.389 174.971 176.300 0.101 0.000 1.137 283 D CA 0.843 54.885 54.000 0.069 0.000 0.677 283 D CB -0.888 39.946 40.800 0.056 0.000 1.049 283 D HN 0.260 nan 8.370 nan 0.000 0.427 284 S N 0.195 115.981 115.700 0.143 0.000 2.697 284 S HA 0.769 5.242 4.470 0.005 0.000 0.289 284 S C -0.430 174.341 174.600 0.285 0.000 1.149 284 S CA -0.956 57.364 58.200 0.200 0.000 0.850 284 S CB 2.100 65.418 63.200 0.198 0.000 1.151 284 S HN 0.279 nan 8.310 nan 0.000 0.491 285 N N 0.386 119.230 118.700 0.241 0.000 2.494 285 N HA 0.471 5.214 4.740 0.005 0.000 0.270 285 N C -1.725 173.644 175.510 -0.236 0.000 1.285 285 N CA -0.465 52.655 53.050 0.118 0.000 0.812 285 N CB 2.314 40.823 38.487 0.038 0.000 1.557 285 N HN 0.548 nan 8.380 nan 0.000 0.487 286 I N 1.579 121.837 120.570 -0.521 0.000 2.336 286 I HA 0.450 4.622 4.170 0.005 0.000 0.292 286 I C -1.203 174.682 176.117 -0.388 0.000 0.991 286 I CA -0.455 60.531 61.300 -0.523 0.000 1.227 286 I CB 0.373 37.941 38.000 -0.719 0.000 1.366 286 I HN 0.333 nan 8.210 nan 0.000 0.466 287 F N 4.799 124.690 119.950 -0.099 0.000 2.546 287 F HA 0.431 4.961 4.527 0.004 0.000 0.320 287 F C 0.394 176.186 175.800 -0.013 0.000 1.076 287 F CA -0.624 57.365 58.000 -0.018 0.000 0.928 287 F CB 2.050 41.043 39.000 -0.011 0.000 1.189 287 F HN 0.391 nan 8.300 nan 0.000 0.465 288 S N 2.053 117.869 115.700 0.193 0.000 2.610 288 S HA 0.630 5.103 4.470 0.005 0.000 0.273 288 S C -0.824 173.858 174.600 0.135 0.000 1.274 288 S CA -0.726 57.556 58.200 0.136 0.000 1.023 288 S CB 1.356 64.624 63.200 0.114 0.000 0.962 288 S HN 0.500 nan 8.310 nan 0.000 0.523 289 L N 2.311 123.591 121.223 0.095 0.000 2.305 289 L HA 0.433 4.775 4.340 0.005 0.000 0.281 289 L C 0.771 177.688 176.870 0.079 0.000 1.085 289 L CA -0.245 54.644 54.840 0.082 0.000 0.813 289 L CB 0.689 42.791 42.059 0.071 0.000 1.157 289 L HN 0.890 nan 8.230 nan 0.000 0.436 290 I N 1.187 121.807 120.570 0.084 0.000 2.810 290 I HA 0.252 4.425 4.170 0.005 0.000 0.262 290 I C 1.752 177.902 176.117 0.056 0.000 1.131 290 I CA 0.877 62.223 61.300 0.075 0.000 1.453 290 I CB -0.329 37.732 38.000 0.101 0.000 1.161 290 I HN 0.544 nan 8.210 nan 0.000 0.444 291 A N 1.380 124.240 122.820 0.066 0.000 1.874 291 A HA 0.349 4.672 4.320 0.005 0.000 0.214 291 A C 2.222 179.832 177.584 0.045 0.000 1.189 291 A CA 1.593 53.655 52.037 0.042 0.000 0.615 291 A CB -1.330 17.682 19.000 0.020 0.000 0.830 291 A HN 0.654 nan 8.150 nan 0.000 0.443 292 G N 0.060 108.925 108.800 0.107 0.000 3.284 292 G HA2 -0.464 3.499 3.960 0.005 0.000 0.351 292 G HA3 -0.464 3.499 3.960 0.005 0.000 0.351 292 G C 1.444 176.371 174.900 0.045 0.000 1.232 292 G CA 1.073 46.220 45.100 0.077 0.000 1.001 292 G HN 0.484 nan 8.290 nan 0.000 0.639 293 R N 1.162 121.640 120.500 -0.037 0.000 2.083 293 R HA -0.049 4.294 4.340 0.005 0.000 0.237 293 R C 3.004 179.288 176.300 -0.027 0.000 1.137 293 R CA 3.004 59.066 56.100 -0.063 0.000 0.951 293 R CB -1.159 29.090 30.300 -0.085 0.000 0.851 293 R HN 0.762 nan 8.270 nan 0.000 0.434 294 K N 1.224 121.609 120.400 -0.025 0.000 2.098 294 K HA -0.059 4.264 4.320 0.005 0.000 0.203 294 K C 1.959 178.528 176.600 -0.051 0.000 1.051 294 K CA 1.211 57.478 56.287 -0.034 0.000 0.957 294 K CB -0.473 32.004 32.500 -0.038 0.000 0.738 294 K HN 0.350 nan 8.250 nan 0.000 0.447 295 Q N -1.888 117.865 119.800 -0.078 0.000 2.033 295 Q HA -0.014 4.329 4.340 0.005 0.000 0.196 295 Q C 1.264 177.099 176.000 -0.274 0.000 0.970 295 Q CA 1.529 57.191 55.803 -0.235 0.000 0.828 295 Q CB 0.152 28.666 28.738 -0.374 0.000 0.895 295 Q HN 0.729 nan 8.270 nan 0.000 0.440 296 Y N -0.548 119.795 120.300 0.072 0.000 2.481 296 Y HA 0.245 4.798 4.550 0.005 0.000 0.247 296 Y C -0.084 175.974 175.900 0.265 0.000 1.151 296 Y CA 0.012 58.205 58.100 0.156 0.000 1.238 296 Y CB 0.453 39.046 38.460 0.221 0.000 1.179 296 Y HN 0.203 nan 8.280 nan 0.000 0.524 297 N N 0.423 119.273 118.700 0.249 0.000 2.726 297 N HA -0.162 4.581 4.740 0.005 0.000 0.253 297 N C -0.552 174.951 175.510 -0.012 0.000 1.059 297 N CA 0.368 53.501 53.050 0.139 0.000 0.701 297 N CB -0.658 37.930 38.487 0.167 0.000 0.899 297 N HN 0.350 nan 8.380 nan 0.000 0.548 298 A N 1.145 123.839 122.820 -0.209 0.000 2.388 298 A HA 0.472 4.795 4.320 0.005 0.000 0.257 298 A C -0.987 176.151 177.584 -0.744 0.000 1.095 298 A CA -1.014 50.536 52.037 -0.812 0.000 0.791 298 A CB 0.471 19.169 19.000 -0.503 0.000 1.029 298 A HN 0.309 nan 8.150 nan 0.000 0.489 299 P HA -0.019 nan 4.420 nan 0.000 0.219 299 P C 0.587 177.605 177.300 -0.471 0.000 1.150 299 P CA 1.804 64.480 63.100 -0.707 0.000 0.814 299 P CB 0.063 31.120 31.700 -1.071 0.000 0.787 300 T N -5.226 109.067 114.554 -0.436 0.000 2.887 300 T HA 0.347 4.700 4.350 0.005 0.000 0.292 300 T C 0.046 174.569 174.700 -0.296 0.000 1.087 300 T CA -0.699 61.246 62.100 -0.259 0.000 1.009 300 T CB 1.319 70.149 68.868 -0.063 0.000 1.203 300 T HN -0.332 nan 8.240 nan 0.000 0.518 301 D N -0.558 119.603 120.400 -0.398 0.000 2.347 301 D HA 0.070 4.713 4.640 0.005 0.000 0.215 301 D C 0.394 176.478 176.300 -0.361 0.000 0.976 301 D CA 0.820 54.581 54.000 -0.398 0.000 0.884 301 D CB -0.277 40.269 40.800 -0.423 0.000 0.915 301 D HN 0.724 nan 8.370 nan 0.000 0.526 302 H N -0.306 118.736 119.070 -0.046 0.000 2.794 302 H HA 0.445 5.003 4.556 0.004 0.000 0.256 302 H C 1.017 176.341 175.328 -0.008 0.000 1.637 302 H CA -0.371 55.671 56.048 -0.011 0.000 1.222 302 H CB -0.095 29.670 29.762 0.005 0.000 1.545 302 H HN -0.056 nan 8.280 nan 0.000 0.518 303 G N 1.220 110.043 108.800 0.038 0.000 2.476 303 G HA2 0.493 4.456 3.960 0.005 0.000 0.286 303 G HA3 0.493 4.456 3.960 0.005 0.000 0.286 303 G C -0.635 174.303 174.900 0.063 0.000 1.177 303 G CA -0.515 44.610 45.100 0.042 0.000 0.870 303 G HN 0.300 nan 8.290 nan 0.000 0.528 304 L N -1.264 119.989 121.223 0.050 0.000 2.600 304 L HA 0.870 5.213 4.340 0.005 0.000 0.257 304 L C -1.065 175.798 176.870 -0.011 0.000 1.048 304 L CA -1.608 53.252 54.840 0.033 0.000 0.869 304 L CB 0.921 43.000 42.059 0.032 0.000 1.482 304 L HN 0.861 nan 8.230 nan 0.000 0.408 305 C N 1.650 120.943 119.300 -0.013 0.000 2.891 305 C HA 0.706 5.169 4.460 0.005 0.000 0.342 305 C C -0.677 174.281 174.990 -0.053 0.000 1.126 305 C CA -0.424 58.556 59.018 -0.062 0.000 1.322 305 C CB 0.904 28.585 27.740 -0.098 0.000 1.763 305 C HN 0.752 nan 8.230 nan 0.000 0.491 306 I N 5.485 125.977 120.570 -0.129 0.000 2.287 306 I HA 0.321 4.494 4.170 0.005 0.000 0.290 306 I C 0.180 176.260 176.117 -0.063 0.000 1.069 306 I CA 0.134 61.336 61.300 -0.163 0.000 1.237 306 I CB 0.482 38.352 38.000 -0.217 0.000 1.418 306 I HN 0.554 nan 8.210 nan 0.000 0.481 307 K N 8.933 129.362 120.400 0.049 0.000 2.265 307 K HA 0.480 4.803 4.320 0.005 0.000 0.267 307 K C -2.660 173.978 176.600 0.064 0.000 0.994 307 K CA -1.719 54.561 56.287 -0.012 0.000 0.860 307 K CB 1.561 33.940 32.500 -0.202 0.000 1.099 307 K HN 0.119 nan 8.250 nan 0.000 0.448 308 P HA 0.076 nan 4.420 nan 0.000 0.271 308 P C -0.151 177.171 177.300 0.036 0.000 1.216 308 P CA -0.269 62.853 63.100 0.036 0.000 0.771 308 P CB 0.568 32.269 31.700 0.002 0.000 0.864 309 N N 2.337 121.083 118.700 0.076 0.000 2.364 309 N HA -0.148 4.595 4.740 0.005 0.000 0.183 309 N C 1.780 177.311 175.510 0.035 0.000 1.022 309 N CA 1.240 54.339 53.050 0.080 0.000 0.883 309 N CB -0.494 38.061 38.487 0.112 0.000 0.965 309 N HN 0.436 nan 8.380 nan 0.000 0.438 310 K N 0.973 121.386 120.400 0.020 0.000 2.211 310 K HA 0.047 4.370 4.320 0.005 0.000 0.203 310 K C 1.024 177.612 176.600 -0.020 0.000 1.050 310 K CA 0.553 56.843 56.287 0.005 0.000 0.945 310 K CB -0.695 31.808 32.500 0.004 0.000 0.732 310 K HN 0.052 nan 8.250 nan 0.000 0.451 311 V N 2.006 121.894 119.914 -0.043 0.000 2.439 311 V HA 0.207 4.329 4.120 0.005 0.000 0.271 311 V C 0.885 176.912 176.094 -0.112 0.000 1.040 311 V CA -0.085 62.166 62.300 -0.080 0.000 1.002 311 V CB 0.813 32.569 31.823 -0.111 0.000 1.000 311 V HN 0.557 nan 8.190 nan 0.000 0.477 312 R N 2.967 123.416 120.500 -0.084 0.000 2.411 312 R HA 0.269 4.612 4.340 0.005 0.000 0.176 312 R C 1.178 177.462 176.300 -0.027 0.000 1.072 312 R CA -0.030 56.026 56.100 -0.074 0.000 1.132 312 R CB 0.180 30.469 30.300 -0.019 0.000 1.203 312 R HN 0.554 nan 8.270 nan 0.000 0.537 313 N N 0.824 119.527 118.700 0.006 0.000 2.205 313 N HA 0.067 4.809 4.740 0.005 0.000 0.201 313 N C -0.495 175.025 175.510 0.016 0.000 1.128 313 N CA 0.107 53.194 53.050 0.062 0.000 0.867 313 N CB 0.895 39.406 38.487 0.039 0.000 0.996 313 N HN 0.191 nan 8.380 nan 0.000 0.503 314 E N 0.514 120.696 120.200 -0.030 0.000 2.404 314 E HA -0.007 4.346 4.350 0.005 0.000 0.261 314 E C 0.483 177.047 176.600 -0.060 0.000 1.074 314 E CA 0.614 56.989 56.400 -0.042 0.000 0.917 314 E CB 1.726 31.392 29.700 -0.055 0.000 0.965 314 E HN -0.009 nan 8.360 nan 0.000 0.433 315 T N 0.223 114.754 114.554 -0.039 0.000 3.074 315 T HA 0.052 4.405 4.350 0.005 0.000 0.258 315 T C 1.526 176.223 174.700 -0.005 0.000 0.891 315 T CA 0.688 62.777 62.100 -0.018 0.000 0.867 315 T CB 0.166 69.052 68.868 0.031 0.000 1.261 315 T HN 0.423 nan 8.240 nan 0.000 0.537 316 K N 1.209 121.597 120.400 -0.020 0.000 2.283 316 K HA 0.186 4.508 4.320 0.005 0.000 0.202 316 K C 1.427 177.987 176.600 -0.066 0.000 1.048 316 K CA 1.427 57.695 56.287 -0.032 0.000 0.948 316 K CB -0.515 31.967 32.500 -0.030 0.000 0.742 316 K HN 0.608 nan 8.250 nan 0.000 0.458 317 E N 0.018 120.173 120.200 -0.075 0.000 2.370 317 E HA 0.159 4.512 4.350 0.005 0.000 0.194 317 E C -1.116 175.412 176.600 -0.121 0.000 1.057 317 E CA -0.382 55.964 56.400 -0.090 0.000 1.011 317 E CB -0.157 29.499 29.700 -0.074 0.000 1.132 317 E HN 0.284 nan 8.360 nan 0.000 0.450 318 L N 1.319 122.452 121.223 -0.150 0.000 2.295 318 L HA 0.288 4.630 4.340 0.005 0.000 0.285 318 L C 0.129 176.855 176.870 -0.239 0.000 1.035 318 L CA -0.248 54.470 54.840 -0.204 0.000 0.806 318 L CB 1.391 43.298 42.059 -0.253 0.000 1.214 318 L HN -0.101 nan 8.230 nan 0.000 0.426 319 R N 3.690 124.058 120.500 -0.220 0.000 2.204 319 R HA 0.423 4.765 4.340 0.005 0.000 0.341 319 R C -1.174 174.976 176.300 -0.249 0.000 1.035 319 R CA -0.786 55.174 56.100 -0.233 0.000 0.887 319 R CB 0.635 30.827 30.300 -0.181 0.000 1.114 319 R HN 0.330 nan 8.270 nan 0.000 0.473 320 L N 4.618 125.644 121.223 -0.328 0.000 2.322 320 L HA 0.560 4.903 4.340 0.005 0.000 0.279 320 L C -0.040 176.769 176.870 -0.102 0.000 1.036 320 L CA -0.300 54.390 54.840 -0.250 0.000 0.807 320 L CB 1.476 43.328 42.059 -0.345 0.000 1.226 320 L HN 0.357 nan 8.230 nan 0.000 0.433 321 L N 1.415 122.686 121.223 0.081 0.000 2.309 321 L HA 0.734 5.077 4.340 0.005 0.000 0.261 321 L C -1.090 175.920 176.870 0.233 0.000 1.021 321 L CA -0.622 54.309 54.840 0.152 0.000 0.823 321 L CB 2.301 44.298 42.059 -0.104 0.000 1.366 321 L HN 0.473 nan 8.230 nan 0.000 0.423 322 C N 1.211 120.619 119.300 0.179 0.000 2.551 322 C HA 0.789 5.252 4.460 0.005 0.000 0.332 322 C C 0.178 175.229 174.990 0.102 0.000 1.139 322 C CA -0.632 58.431 59.018 0.075 0.000 1.328 322 C CB 1.273 28.946 27.740 -0.112 0.000 1.903 322 C HN 0.875 nan 8.230 nan 0.000 0.459 323 A N 2.221 125.098 122.820 0.095 0.000 2.282 323 A HA 0.613 4.936 4.320 0.005 0.000 0.319 323 A C 0.774 178.446 177.584 0.148 0.000 1.121 323 A CA -0.096 52.012 52.037 0.119 0.000 0.836 323 A CB 0.536 19.609 19.000 0.121 0.000 1.146 323 A HN 0.888 nan 8.150 nan 0.000 0.494 324 E N -0.101 120.172 120.200 0.122 0.000 2.268 324 E HA -0.015 4.338 4.350 0.005 0.000 0.195 324 E C -0.070 176.531 176.600 0.002 0.000 0.995 324 E CA 1.763 58.223 56.400 0.101 0.000 0.836 324 E CB -0.018 29.731 29.700 0.082 0.000 0.763 324 E HN 0.861 nan 8.360 nan 0.000 0.491 325 D N -3.562 116.722 120.400 -0.193 0.000 2.768 325 D HA 0.152 4.795 4.640 0.005 0.000 0.327 325 D C 0.450 176.288 176.300 -0.770 0.000 1.302 325 D CA -0.668 52.925 54.000 -0.677 0.000 0.897 325 D CB 0.204 40.819 40.800 -0.307 0.000 1.420 325 D HN -0.337 nan 8.370 nan 0.000 0.494 326 E N -0.837 118.922 120.200 -0.736 0.000 2.072 326 E HA -0.163 4.189 4.350 0.005 0.000 0.191 326 E C 2.314 178.845 176.600 -0.114 0.000 0.985 326 E CA 1.999 58.250 56.400 -0.249 0.000 0.801 326 E CB -0.648 29.008 29.700 -0.074 0.000 0.750 326 E HN 0.638 nan 8.360 nan 0.000 0.452 327 Q N 0.386 120.108 119.800 -0.131 0.000 2.124 327 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 327 Q C 2.158 178.109 176.000 -0.082 0.000 0.977 327 Q CA 2.232 57.966 55.803 -0.115 0.000 0.850 327 Q CB -1.415 27.249 28.738 -0.123 0.000 0.901 327 Q HN 0.362 nan 8.270 nan 0.000 0.429 328 T N -0.956 113.584 114.554 -0.023 0.000 2.942 328 T HA -0.105 4.248 4.350 0.005 0.000 0.265 328 T C 2.025 176.870 174.700 0.243 0.000 1.062 328 T CA 1.248 63.411 62.100 0.104 0.000 1.139 328 T CB -0.180 68.782 68.868 0.156 0.000 0.883 328 T HN 0.642 nan 8.240 nan 0.000 0.468 329 R N 0.023 120.618 120.500 0.159 0.000 2.073 329 R HA -0.078 4.265 4.340 0.005 0.000 0.234 329 R C 2.374 178.795 176.300 0.201 0.000 1.134 329 R CA 2.058 58.278 56.100 0.201 0.000 0.952 329 R CB -0.751 29.637 30.300 0.147 0.000 0.850 329 R HN 0.369 nan 8.270 nan 0.000 0.433 330 T N 0.494 115.116 114.554 0.113 0.000 2.699 330 T HA -0.198 4.155 4.350 0.005 0.000 0.268 330 T C 1.927 176.710 174.700 0.138 0.000 1.036 330 T CA 1.843 64.002 62.100 0.098 0.000 1.147 330 T CB -0.340 68.543 68.868 0.025 0.000 0.862 330 T HN 0.542 nan 8.240 nan 0.000 0.446 331 S N 0.129 115.873 115.700 0.072 0.000 2.368 331 S HA -0.123 4.350 4.470 0.005 0.000 0.224 331 S C 1.798 176.571 174.600 0.288 0.000 1.029 331 S CA 0.753 59.015 58.200 0.104 0.000 0.988 331 S CB -1.079 62.092 63.200 -0.047 0.000 0.838 331 S HN 0.674 nan 8.310 nan 0.000 0.462 332 W N 1.625 123.040 121.300 0.192 0.000 2.363 332 W HA 0.126 4.788 4.660 0.004 0.000 0.296 332 W C 2.725 179.346 176.519 0.170 0.000 1.212 332 W CA 0.960 58.405 57.345 0.166 0.000 1.260 332 W CB -0.289 29.228 29.460 0.095 0.000 1.131 332 W HN 0.279 nan 8.180 nan 0.000 0.530 333 M N -0.990 118.832 119.600 0.370 0.000 2.156 333 M HA -0.149 4.334 4.480 0.005 0.000 0.264 333 M C 1.938 178.381 176.300 0.239 0.000 1.067 333 M CA 1.694 57.153 55.300 0.264 0.000 1.131 333 M CB -0.922 31.784 32.600 0.176 0.000 1.368 333 M HN -0.167 nan 8.290 nan 0.000 0.416 334 T N 1.018 115.683 114.554 0.185 0.000 2.746 334 T HA -0.124 4.229 4.350 0.005 0.000 0.267 334 T C 1.906 176.597 174.700 -0.016 0.000 1.039 334 T CA 1.565 63.684 62.100 0.032 0.000 1.142 334 T CB -0.389 68.455 68.868 -0.040 0.000 0.866 334 T HN 0.483 nan 8.240 nan 0.000 0.444 335 A N 1.257 124.164 122.820 0.145 0.000 1.865 335 A HA -0.089 4.234 4.320 0.005 0.000 0.217 335 A C 2.046 179.701 177.584 0.119 0.000 1.191 335 A CA 1.730 53.809 52.037 0.071 0.000 0.623 335 A CB -1.122 17.912 19.000 0.056 0.000 0.826 335 A HN 0.504 nan 8.150 nan 0.000 0.444 336 F N 0.570 120.584 119.950 0.106 0.000 2.095 336 F HA -0.204 4.326 4.527 0.004 0.000 0.298 336 F C 2.446 178.299 175.800 0.088 0.000 1.104 336 F CA 2.110 60.174 58.000 0.107 0.000 1.232 336 F CB -0.240 38.838 39.000 0.129 0.000 0.987 336 F HN 0.116 nan 8.300 nan 0.000 0.475 337 R N -0.180 120.513 120.500 0.322 0.000 2.096 337 R HA -0.200 4.143 4.340 0.005 0.000 0.240 337 R C 2.066 178.464 176.300 0.163 0.000 1.139 337 R CA 1.632 57.925 56.100 0.321 0.000 0.952 337 R CB -0.805 29.697 30.300 0.337 0.000 0.854 337 R HN 0.278 nan 8.270 nan 0.000 0.436 338 L N 0.342 121.561 121.223 -0.007 0.000 2.079 338 L HA -0.164 4.178 4.340 0.005 0.000 0.210 338 L C 2.097 179.010 176.870 0.072 0.000 1.081 338 L CA 1.520 56.334 54.840 -0.043 0.000 0.752 338 L CB -0.685 41.086 42.059 -0.480 0.000 0.896 338 L HN 0.132 nan 8.230 nan 0.000 0.433 339 L N -0.770 120.446 121.223 -0.011 0.000 2.027 339 L HA -0.192 4.151 4.340 0.005 0.000 0.206 339 L C 2.555 179.312 176.870 -0.188 0.000 1.074 339 L CA 1.707 56.514 54.840 -0.055 0.000 0.745 339 L CB -0.656 41.331 42.059 -0.121 0.000 0.898 339 L HN 0.224 nan 8.230 nan 0.000 0.433 340 K N -1.420 118.715 120.400 -0.442 0.000 2.001 340 K HA -0.173 4.150 4.320 0.005 0.000 0.208 340 K C 2.061 178.445 176.600 -0.360 0.000 1.048 340 K CA 1.744 57.699 56.287 -0.553 0.000 0.932 340 K CB -0.292 31.624 32.500 -0.973 0.000 0.715 340 K HN 0.251 nan 8.250 nan 0.000 0.437 341 Y N -0.106 120.186 120.300 -0.013 0.000 2.436 341 Y HA 0.177 4.730 4.550 0.006 0.000 0.288 341 Y C 1.762 177.703 175.900 0.069 0.000 1.112 341 Y CA 0.239 58.379 58.100 0.067 0.000 1.220 341 Y CB 0.024 38.573 38.460 0.149 0.000 1.073 341 Y HN 0.386 nan 8.280 nan 0.000 0.552 342 G N 1.396 110.338 108.800 0.237 0.000 2.665 342 G HA2 -0.520 3.443 3.960 0.005 0.000 0.326 342 G HA3 -0.520 3.443 3.960 0.005 0.000 0.326 342 G C 1.137 176.176 174.900 0.231 0.000 1.231 342 G CA 1.082 46.314 45.100 0.220 0.000 0.992 342 G HN 0.287 nan 8.290 nan 0.000 0.549 343 M N 0.877 120.568 119.600 0.151 0.000 2.267 343 M HA 0.170 4.653 4.480 0.005 0.000 0.263 343 M C 2.466 178.819 176.300 0.089 0.000 1.063 343 M CA 1.958 57.330 55.300 0.120 0.000 1.090 343 M CB -0.650 31.992 32.600 0.071 0.000 1.392 343 M HN 0.474 nan 8.290 nan 0.000 0.422 344 L N -0.976 120.270 121.223 0.038 0.000 2.042 344 L HA -0.268 4.075 4.340 0.005 0.000 0.210 344 L C 2.277 179.107 176.870 -0.068 0.000 1.076 344 L CA 1.299 56.063 54.840 -0.125 0.000 0.749 344 L CB -0.860 40.978 42.059 -0.369 0.000 0.893 344 L HN 0.352 nan 8.230 nan 0.000 0.432 345 L N -1.799 119.495 121.223 0.117 0.000 2.093 345 L HA -0.256 4.086 4.340 0.005 0.000 0.208 345 L C 2.591 179.496 176.870 0.058 0.000 1.085 345 L CA 1.390 56.384 54.840 0.256 0.000 0.755 345 L CB -0.647 41.725 42.059 0.521 0.000 0.904 345 L HN 0.242 nan 8.230 nan 0.000 0.435 346 Y N 0.754 120.915 120.300 -0.232 0.000 2.200 346 Y HA -0.259 4.294 4.550 0.005 0.000 0.290 346 Y C 2.806 178.470 175.900 -0.394 0.000 1.137 346 Y CA 1.522 59.204 58.100 -0.696 0.000 1.163 346 Y CB 0.042 38.196 38.460 -0.509 0.000 0.988 346 Y HN 0.172 nan 8.280 nan 0.000 0.518 347 Q N 0.106 119.785 119.800 -0.202 0.000 2.079 347 Q HA -0.207 4.135 4.340 0.005 0.000 0.200 347 Q C 1.892 177.744 176.000 -0.246 0.000 0.974 347 Q CA 1.717 57.387 55.803 -0.222 0.000 0.840 347 Q CB -0.388 28.297 28.738 -0.088 0.000 0.898 347 Q HN 0.682 nan 8.270 nan 0.000 0.430 348 N N -0.075 118.519 118.700 -0.178 0.000 2.091 348 N HA -0.243 4.499 4.740 0.005 0.000 0.193 348 N C 1.686 177.018 175.510 -0.297 0.000 1.021 348 N CA 1.485 54.464 53.050 -0.118 0.000 0.862 348 N CB -0.211 38.323 38.487 0.078 0.000 1.018 348 N HN 0.274 nan 8.380 nan 0.000 0.429 349 Y N 1.089 120.919 120.300 -0.784 0.000 2.263 349 Y HA -0.020 4.532 4.550 0.004 0.000 0.292 349 Y C 0.772 176.329 175.900 -0.572 0.000 1.130 349 Y CA 0.781 58.355 58.100 -0.876 0.000 1.179 349 Y CB 0.272 38.068 38.460 -1.108 0.000 0.998 349 Y HN -0.067 nan 8.280 nan 0.000 0.532 350 R N 0.000 120.070 120.500 -0.717 0.000 2.786 350 R HA 0.000 4.343 4.340 0.005 0.000 0.208 350 R CA 0.000 55.703 56.100 -0.663 0.000 0.921 350 R CB 0.000 30.044 30.300 -0.426 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535