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 2jjl_1_A DATA FIRST_RESID 120 DATA SEQUENCE TVDGNSTAIS NLKSDISSNG LAITDLQDRV KSLESTASHG LSFSPPLSVA DATA SEQUENCE DGVVSLDMDP YFCSQRVSLT SYSAEAQLMQ FRWMARGTNG SSDTIDMTVN DATA SEQUENCE AHCHGRRTDY MMSSTGNLTV TSNVVLLTFD LSDITHIPSD LARLVPSAGF DATA SEQUENCE QAASFPVDVS FTRDSATHAY QAYGVYSSSR VFTITFPTGG DGTANIRSLT DATA SEQUENCE VRTGIDT 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 120 T HA 0.000 nan 4.350 nan 0.000 0.228 120 T C 0.000 174.700 174.700 0.000 0.000 1.109 120 T CA 0.000 62.100 62.100 0.000 0.000 1.349 120 T CB 0.000 68.868 68.868 0.000 0.000 0.612 121 V N 2.522 122.436 119.914 0.000 0.000 2.343 121 V HA -0.075 4.038 4.120 -0.011 0.000 0.247 121 V C 2.421 178.515 176.094 0.000 0.000 1.051 121 V CA 2.729 65.029 62.300 0.000 0.000 1.036 121 V CB -0.783 31.040 31.823 0.000 0.000 0.654 121 V HN 0.678 nan 8.190 nan 0.000 0.451 122 D N -0.040 120.361 120.400 0.000 0.000 2.117 122 D HA -0.076 4.557 4.640 -0.011 0.000 0.198 122 D C 2.200 178.500 176.300 0.000 0.000 0.982 122 D CA 1.293 55.293 54.000 0.000 0.000 0.828 122 D CB -0.309 40.491 40.800 0.000 0.000 0.967 122 D HN 0.346 nan 8.370 nan 0.000 0.464 123 G N 0.101 108.901 108.800 0.000 0.000 2.421 123 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.216 123 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.216 123 G C 1.681 176.581 174.900 0.000 0.000 1.171 123 G CA 0.704 45.804 45.100 0.000 0.000 0.775 123 G HN 0.195 nan 8.290 nan 0.000 0.543 124 N N 0.630 119.330 118.700 0.000 0.000 2.149 124 N HA -0.116 4.617 4.740 -0.011 0.000 0.188 124 N C 2.385 177.895 175.510 0.000 0.000 1.019 124 N CA 1.412 54.462 53.050 0.000 0.000 0.857 124 N CB -0.470 38.017 38.487 0.000 0.000 0.997 124 N HN 0.318 nan 8.380 nan 0.000 0.426 125 S N -0.362 115.338 115.700 0.000 0.000 2.383 125 S HA -0.064 4.399 4.470 -0.011 0.000 0.227 125 S C 1.829 176.429 174.600 0.000 0.000 1.026 125 S CA 1.464 59.665 58.200 0.000 0.000 0.981 125 S CB -0.382 62.819 63.200 0.000 0.000 0.818 125 S HN 0.320 nan 8.310 nan 0.000 0.472 126 T N 2.042 116.596 114.554 0.000 0.000 2.777 126 T HA 0.048 4.391 4.350 -0.011 0.000 0.266 126 T C 2.099 176.799 174.700 0.000 0.000 1.040 126 T CA 1.294 63.394 62.100 0.000 0.000 1.141 126 T CB -0.729 68.139 68.868 0.000 0.000 0.868 126 T HN 0.537 nan 8.240 nan 0.000 0.444 127 A N 1.213 124.034 122.820 0.000 0.000 1.908 127 A HA -0.067 4.246 4.320 -0.011 0.000 0.218 127 A C 2.275 179.859 177.584 0.000 0.000 1.181 127 A CA 1.368 53.406 52.037 0.000 0.000 0.627 127 A CB -0.854 18.146 19.000 0.000 0.000 0.818 127 A HN 0.528 nan 8.150 nan 0.000 0.445 128 I N -0.291 120.279 120.570 0.000 0.000 2.226 128 I HA -0.243 3.920 4.170 -0.011 0.000 0.245 128 I C 2.695 178.812 176.117 0.000 0.000 1.100 128 I CA 1.489 62.789 61.300 0.000 0.000 1.374 128 I CB -0.247 37.753 38.000 0.000 0.000 1.057 128 I HN 0.240 nan 8.210 nan 0.000 0.413 129 S N 0.791 116.491 115.700 0.000 0.000 2.368 129 S HA -0.149 4.314 4.470 -0.011 0.000 0.225 129 S C 1.743 176.343 174.600 0.000 0.000 1.030 129 S CA 1.292 59.492 58.200 0.000 0.000 0.999 129 S CB -0.385 62.815 63.200 0.000 0.000 0.844 129 S HN 0.445 nan 8.310 nan 0.000 0.459 130 N N 1.921 120.621 118.700 0.000 0.000 2.104 130 N HA -0.044 4.690 4.740 -0.011 0.000 0.190 130 N C 1.669 177.179 175.510 0.000 0.000 1.024 130 N CA 0.989 54.039 53.050 0.000 0.000 0.853 130 N CB -0.692 37.795 38.487 0.000 0.000 1.008 130 N HN 0.355 nan 8.380 nan 0.000 0.424 131 L N 0.943 122.166 121.223 0.000 0.000 2.046 131 L HA -0.126 4.207 4.340 -0.011 0.000 0.208 131 L C 2.472 179.343 176.870 0.000 0.000 1.077 131 L CA 1.144 55.984 54.840 0.000 0.000 0.747 131 L CB -0.437 41.622 42.059 0.000 0.000 0.896 131 L HN 0.197 nan 8.230 nan 0.000 0.432 132 K N -0.122 120.278 120.400 0.000 0.000 2.063 132 K HA -0.225 4.088 4.320 -0.011 0.000 0.208 132 K C 2.430 179.030 176.600 0.000 0.000 1.048 132 K CA 1.775 58.062 56.287 0.000 0.000 0.928 132 K CB -0.083 32.417 32.500 0.000 0.000 0.713 132 K HN 0.101 nan 8.250 nan 0.000 0.442 133 S N 0.784 116.484 115.700 0.000 0.000 2.356 133 S HA -0.167 4.296 4.470 -0.011 0.000 0.223 133 S C 1.380 175.980 174.600 0.001 0.000 1.032 133 S CA 1.838 60.038 58.200 0.001 0.000 1.005 133 S CB -0.390 62.811 63.200 0.001 0.000 0.867 133 S HN 0.350 nan 8.310 nan 0.000 0.449 134 D N 1.095 121.495 120.400 0.001 0.000 2.117 134 D HA -0.046 4.587 4.640 -0.011 0.000 0.197 134 D C 1.870 178.171 176.300 0.001 0.000 0.987 134 D CA 1.067 55.067 54.000 0.001 0.000 0.829 134 D CB -0.412 40.388 40.800 0.001 0.000 0.961 134 D HN 0.459 nan 8.370 nan 0.000 0.460 135 I N 0.233 120.803 120.570 0.001 0.000 2.226 135 I HA -0.243 3.920 4.170 -0.011 0.000 0.245 135 I C 2.488 178.605 176.117 0.001 0.000 1.100 135 I CA 0.778 62.078 61.300 0.000 0.000 1.374 135 I CB -0.142 37.858 38.000 0.000 0.000 1.057 135 I HN -0.074 nan 8.210 nan 0.000 0.413 136 S N -0.024 115.676 115.700 0.001 0.000 2.368 136 S HA -0.178 4.285 4.470 -0.011 0.000 0.225 136 S C 2.252 176.853 174.600 0.001 0.000 1.030 136 S CA 1.907 60.107 58.200 0.001 0.000 0.999 136 S CB -0.117 63.084 63.200 0.001 0.000 0.844 136 S HN 0.398 nan 8.310 nan 0.000 0.459 137 S N 2.085 117.786 115.700 0.001 0.000 2.353 137 S HA -0.106 4.358 4.470 -0.011 0.000 0.222 137 S C 1.782 176.383 174.600 0.001 0.000 1.035 137 S CA 1.394 59.595 58.200 0.001 0.000 1.025 137 S CB -0.748 62.453 63.200 0.001 0.000 0.902 137 S HN 0.561 nan 8.310 nan 0.000 0.440 138 N N 1.486 120.186 118.700 0.001 0.000 2.091 138 N HA -0.105 4.628 4.740 -0.011 0.000 0.193 138 N C 1.790 177.300 175.510 0.001 0.000 1.021 138 N CA 1.409 54.460 53.050 0.001 0.000 0.862 138 N CB -1.044 37.444 38.487 0.001 0.000 1.018 138 N HN 0.499 nan 8.380 nan 0.000 0.429 139 G N 0.539 109.339 108.800 0.001 0.000 2.422 139 G HA2 -0.140 3.813 3.960 -0.011 0.000 0.218 139 G HA3 -0.140 3.813 3.960 -0.011 0.000 0.218 139 G C 1.611 176.511 174.900 0.001 0.000 1.146 139 G CA 0.360 45.460 45.100 0.001 0.000 0.769 139 G HN 0.258 nan 8.290 nan 0.000 0.547 140 L N 0.348 121.572 121.223 0.001 0.000 2.131 140 L HA 0.102 4.435 4.340 -0.011 0.000 0.206 140 L C 3.339 180.210 176.870 0.001 0.000 1.087 140 L CA 0.726 55.567 54.840 0.001 0.000 0.767 140 L CB -0.299 41.761 42.059 0.001 0.000 0.917 140 L HN 0.289 nan 8.230 nan 0.000 0.441 141 A N 0.332 123.153 122.820 0.002 0.000 1.972 141 A HA -0.163 4.150 4.320 -0.011 0.000 0.219 141 A C 2.168 179.753 177.584 0.002 0.000 1.169 141 A CA 1.445 53.483 52.037 0.002 0.000 0.635 141 A CB -0.557 18.444 19.000 0.002 0.000 0.810 141 A HN 0.363 nan 8.150 nan 0.000 0.446 142 I N -0.912 119.658 120.570 0.001 0.000 2.500 142 I HA -0.149 4.014 4.170 -0.011 0.000 0.252 142 I C 2.429 178.547 176.117 0.001 0.000 1.142 142 I CA 1.408 62.709 61.300 0.001 0.000 1.451 142 I CB -0.269 37.731 38.000 0.000 0.000 1.093 142 I HN 0.216 nan 8.210 nan 0.000 0.430 143 T N -0.288 114.266 114.554 0.001 0.000 2.777 143 T HA -0.207 4.136 4.350 -0.011 0.000 0.266 143 T C 1.536 176.237 174.700 0.002 0.000 1.040 143 T CA 1.804 63.905 62.100 0.001 0.000 1.141 143 T CB -0.293 68.576 68.868 0.001 0.000 0.868 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 D N 0.897 121.299 120.400 0.002 0.000 2.104 144 D HA -0.076 4.558 4.640 -0.011 0.000 0.194 144 D C 1.986 178.288 176.300 0.004 0.000 0.994 144 D CA 0.990 54.991 54.000 0.003 0.000 0.830 144 D CB -0.314 40.488 40.800 0.003 0.000 0.959 144 D HN 0.282 nan 8.370 nan 0.000 0.452 145 L N -0.182 121.043 121.223 0.003 0.000 2.131 145 L HA -0.146 4.187 4.340 -0.011 0.000 0.210 145 L C 2.678 179.550 176.870 0.003 0.000 1.092 145 L CA 0.996 55.837 54.840 0.003 0.000 0.759 145 L CB -0.403 41.658 42.059 0.003 0.000 0.903 145 L HN 0.184 nan 8.230 nan 0.000 0.435 146 Q N -0.282 119.519 119.800 0.002 0.000 2.079 146 Q HA -0.201 4.132 4.340 -0.011 0.000 0.200 146 Q C 1.799 177.800 176.000 0.001 0.000 0.974 146 Q CA 1.549 57.352 55.803 0.000 0.000 0.840 146 Q CB -0.032 28.706 28.738 -0.000 0.000 0.898 146 Q HN 0.479 nan 8.270 nan 0.000 0.430 147 D N 0.348 120.749 120.400 0.003 0.000 2.084 147 D HA -0.133 4.500 4.640 -0.011 0.000 0.194 147 D C 1.894 178.198 176.300 0.006 0.000 0.990 147 D CA 1.134 55.136 54.000 0.004 0.000 0.826 147 D CB -0.180 40.623 40.800 0.004 0.000 0.971 147 D HN 0.136 nan 8.370 nan 0.000 0.453 148 R N 0.278 120.783 120.500 0.007 0.000 2.105 148 R HA -0.072 4.261 4.340 -0.011 0.000 0.239 148 R C 2.324 178.631 176.300 0.012 0.000 1.135 148 R CA 0.636 56.742 56.100 0.011 0.000 0.967 148 R CB -0.335 29.971 30.300 0.010 0.000 0.861 148 R HN 0.083 nan 8.270 nan 0.000 0.442 149 V N 0.953 120.872 119.914 0.008 0.000 2.809 149 V HA -0.187 3.926 4.120 -0.011 0.000 0.256 149 V C 2.152 178.247 176.094 0.002 0.000 1.080 149 V CA 1.424 63.726 62.300 0.004 0.000 1.102 149 V CB -0.259 31.563 31.823 -0.002 0.000 0.705 149 V HN 0.220 nan 8.190 nan 0.000 0.475 150 K N 0.313 120.715 120.400 0.003 0.000 2.025 150 K HA -0.122 4.191 4.320 -0.011 0.000 0.207 150 K C 2.385 178.991 176.600 0.010 0.000 1.049 150 K CA 1.705 57.993 56.287 0.002 0.000 0.933 150 K CB -0.404 32.098 32.500 0.003 0.000 0.714 150 K HN 0.347 nan 8.250 nan 0.000 0.438 151 S N 0.865 116.575 115.700 0.017 0.000 2.365 151 S HA -0.168 4.295 4.470 -0.011 0.000 0.221 151 S C 1.728 176.357 174.600 0.048 0.000 1.037 151 S CA 1.798 60.014 58.200 0.028 0.000 1.060 151 S CB -0.512 62.703 63.200 0.026 0.000 0.974 151 S HN 0.302 nan 8.310 nan 0.000 0.427 152 L N 1.256 122.511 121.223 0.054 0.000 2.189 152 L HA -0.170 4.164 4.340 -0.011 0.000 0.214 152 L C 2.391 179.298 176.870 0.061 0.000 1.097 152 L CA 1.233 56.131 54.840 0.096 0.000 0.764 152 L CB -0.635 41.468 42.059 0.073 0.000 0.900 152 L HN 0.410 nan 8.230 nan 0.000 0.436 153 E N -0.425 119.772 120.200 -0.005 0.000 2.216 153 E HA -0.116 4.228 4.350 -0.011 0.000 0.192 153 E C 2.062 178.643 176.600 -0.032 0.000 0.988 153 E CA 1.259 57.616 56.400 -0.073 0.000 0.834 153 E CB 0.116 29.784 29.700 -0.053 0.000 0.772 153 E HN 0.509 nan 8.360 nan 0.000 0.479 154 S N -0.136 115.586 115.700 0.037 0.000 2.540 154 S HA 0.043 4.506 4.470 -0.011 0.000 0.218 154 S C 0.747 175.413 174.600 0.110 0.000 0.977 154 S CA -0.423 57.810 58.200 0.056 0.000 0.918 154 S CB 0.147 63.365 63.200 0.031 0.000 0.806 154 S HN -0.122 nan 8.310 nan 0.000 0.496 155 T N 3.100 117.773 114.554 0.199 0.000 2.866 155 T HA 0.321 4.664 4.350 -0.011 0.000 0.293 155 T C 1.617 176.380 174.700 0.104 0.000 1.005 155 T CA 0.465 62.656 62.100 0.151 0.000 1.162 155 T CB 0.768 69.703 68.868 0.112 0.000 0.968 155 T HN 0.497 nan 8.240 nan 0.000 0.530 156 A N 3.860 126.695 122.820 0.024 0.000 1.917 156 A HA -0.145 4.168 4.320 -0.011 0.000 0.219 156 A C 2.526 180.094 177.584 -0.027 0.000 1.182 156 A CA 2.070 54.108 52.037 0.002 0.000 0.633 156 A CB -1.037 17.955 19.000 -0.012 0.000 0.819 156 A HN 0.919 nan 8.150 nan 0.000 0.448 157 S N -0.427 115.221 115.700 -0.087 0.000 2.500 157 S HA -0.127 4.337 4.470 -0.011 0.000 0.239 157 S C 0.634 175.160 174.600 -0.123 0.000 0.989 157 S CA 0.508 58.636 58.200 -0.119 0.000 0.951 157 S CB -0.810 62.303 63.200 -0.146 0.000 0.759 157 S HN 0.673 nan 8.310 nan 0.000 0.523 158 H N 0.867 119.937 119.070 -0.001 0.000 2.764 158 H HA 0.462 5.012 4.556 -0.011 0.000 0.341 158 H C 1.411 176.734 175.328 -0.008 0.000 1.072 158 H CA 0.611 56.661 56.048 0.003 0.000 1.444 158 H CB 0.532 30.295 29.762 0.003 0.000 1.458 158 H HN 0.363 nan 8.280 nan 0.000 0.572 159 G N 3.149 112.023 108.800 0.122 0.000 2.273 159 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.280 159 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.280 159 G C 0.020 174.912 174.900 -0.013 0.000 1.047 159 G CA -0.198 44.932 45.100 0.050 0.000 0.869 159 G HN 0.506 nan 8.290 nan 0.000 0.502 160 L N 1.035 122.232 121.223 -0.043 0.000 2.455 160 L HA 0.450 4.783 4.340 -0.011 0.000 0.272 160 L C 1.169 177.898 176.870 -0.235 0.000 1.174 160 L CA 0.494 55.223 54.840 -0.186 0.000 0.869 160 L CB 0.917 42.848 42.059 -0.213 0.000 1.130 160 L HN 0.524 nan 8.230 nan 0.000 0.474 161 S N 2.054 117.539 115.700 -0.359 0.000 2.677 161 S HA 0.753 5.216 4.470 -0.011 0.000 0.304 161 S C -0.896 173.363 174.600 -0.568 0.000 1.108 161 S CA -0.788 57.247 58.200 -0.276 0.000 0.944 161 S CB 1.804 64.963 63.200 -0.069 0.000 1.127 161 S HN 0.265 nan 8.310 nan 0.000 0.511 162 F N 1.407 121.362 119.950 0.008 0.000 2.539 162 F HA 0.489 5.009 4.527 -0.011 0.000 0.328 162 F C 0.466 176.271 175.800 0.008 0.000 1.148 162 F CA -0.537 57.468 58.000 0.008 0.000 0.940 162 F CB 2.152 41.157 39.000 0.008 0.000 1.194 162 F HN 0.756 nan 8.300 nan 0.000 0.438 163 S N 2.572 118.348 115.700 0.127 0.000 2.586 163 S HA 0.624 5.088 4.470 -0.011 0.000 0.274 163 S C -2.857 171.797 174.600 0.091 0.000 1.281 163 S CA -1.706 56.544 58.200 0.083 0.000 1.035 163 S CB 1.076 64.299 63.200 0.039 0.000 0.962 163 S HN 0.219 nan 8.310 nan 0.000 0.512 164 P HA 0.124 nan 4.420 nan 0.000 0.265 164 P C -1.543 175.787 177.300 0.050 0.000 1.187 164 P CA -0.885 62.248 63.100 0.055 0.000 0.766 164 P CB -0.144 31.579 31.700 0.038 0.000 0.820 165 P HA 0.075 nan 4.420 nan 0.000 0.253 165 P C -0.296 177.036 177.300 0.053 0.000 1.260 165 P CA 0.446 63.576 63.100 0.050 0.000 0.800 165 P CB 0.384 32.116 31.700 0.053 0.000 1.162 166 L N 0.602 121.870 121.223 0.075 0.000 2.350 166 L HA 0.375 4.708 4.340 -0.011 0.000 0.275 166 L C 0.817 177.729 176.870 0.071 0.000 1.099 166 L CA -0.227 54.659 54.840 0.077 0.000 0.808 166 L CB 1.039 43.200 42.059 0.170 0.000 1.149 166 L HN 0.041 nan 8.230 nan 0.000 0.442 167 S N 1.541 117.235 115.700 -0.009 0.000 2.579 167 S HA 0.791 5.254 4.470 -0.011 0.000 0.272 167 S C -1.038 173.491 174.600 -0.118 0.000 1.141 167 S CA -0.830 57.364 58.200 -0.011 0.000 0.843 167 S CB 2.026 65.228 63.200 0.004 0.000 1.122 167 S HN 0.209 nan 8.310 nan 0.000 0.468 168 V N 0.595 120.467 119.914 -0.070 0.000 2.555 168 V HA 0.939 5.052 4.120 -0.011 0.000 0.302 168 V C -0.026 176.044 176.094 -0.040 0.000 1.038 168 V CA -0.409 61.829 62.300 -0.103 0.000 0.887 168 V CB 1.015 32.805 31.823 -0.053 0.000 0.991 168 V HN 1.430 nan 8.190 nan 0.000 0.434 169 A N 2.529 125.319 122.820 -0.049 0.000 2.429 169 A HA 0.695 5.008 4.320 -0.011 0.000 0.289 169 A C -0.392 177.176 177.584 -0.026 0.000 1.043 169 A CA -0.522 51.500 52.037 -0.025 0.000 0.722 169 A CB 0.776 19.762 19.000 -0.022 0.000 1.243 169 A HN 0.933 nan 8.150 nan 0.000 0.415 170 D N 1.998 122.391 120.400 -0.012 0.000 2.689 170 D HA -0.212 4.421 4.640 -0.011 0.000 0.237 170 D C 1.210 177.501 176.300 -0.014 0.000 1.148 170 D CA 2.589 56.584 54.000 -0.008 0.000 0.656 170 D CB -1.377 39.418 40.800 -0.009 0.000 1.050 170 D HN 2.127 nan 8.370 nan 0.000 0.426 171 G N -2.128 106.664 108.800 -0.014 0.000 2.245 171 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.264 171 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.264 171 G C 0.442 175.309 174.900 -0.056 0.000 0.985 171 G CA 0.372 45.460 45.100 -0.019 0.000 0.625 171 G HN 0.688 nan 8.290 nan 0.000 0.536 172 V N 1.650 121.522 119.914 -0.070 0.000 2.406 172 V HA 0.517 4.631 4.120 -0.011 0.000 0.272 172 V C 0.812 176.805 176.094 -0.167 0.000 1.043 172 V CA -0.673 61.569 62.300 -0.097 0.000 0.915 172 V CB 1.652 33.434 31.823 -0.069 0.000 0.988 172 V HN 0.259 nan 8.190 nan 0.000 0.466 173 V N 4.628 124.396 119.914 -0.244 0.000 2.432 173 V HA 0.420 4.534 4.120 -0.011 0.000 0.275 173 V C 0.411 176.370 176.094 -0.226 0.000 1.043 173 V CA 0.148 62.218 62.300 -0.384 0.000 0.925 173 V CB 1.422 32.832 31.823 -0.688 0.000 0.985 173 V HN 0.928 nan 8.190 nan 0.000 0.466 174 S N 3.943 119.534 115.700 -0.182 0.000 2.536 174 S HA 0.648 5.112 4.470 -0.011 0.000 0.298 174 S C -0.768 173.792 174.600 -0.068 0.000 1.083 174 S CA -0.529 57.612 58.200 -0.098 0.000 0.995 174 S CB 1.800 64.960 63.200 -0.067 0.000 1.058 174 S HN 0.608 nan 8.310 nan 0.000 0.488 175 L N 3.387 124.590 121.223 -0.034 0.000 2.278 175 L HA 0.383 4.716 4.340 -0.011 0.000 0.287 175 L C -0.813 176.061 176.870 0.007 0.000 1.072 175 L CA -0.066 54.774 54.840 -0.001 0.000 0.819 175 L CB 0.229 42.295 42.059 0.011 0.000 1.176 175 L HN 0.465 nan 8.230 nan 0.000 0.435 176 D N 6.838 127.249 120.400 0.017 0.000 2.343 176 D HA 0.230 4.863 4.640 -0.011 0.000 0.255 176 D C -0.282 176.046 176.300 0.047 0.000 1.187 176 D CA 0.586 54.601 54.000 0.025 0.000 0.875 176 D CB 0.961 41.776 40.800 0.025 0.000 1.136 176 D HN 0.531 nan 8.370 nan 0.000 0.469 177 M N 1.701 121.329 119.600 0.048 0.000 2.181 177 M HA 0.106 4.579 4.480 -0.011 0.000 0.323 177 M C -0.279 176.074 176.300 0.089 0.000 1.004 177 M CA -1.036 54.309 55.300 0.075 0.000 0.941 177 M CB 1.962 34.591 32.600 0.049 0.000 1.579 177 M HN 0.068 nan 8.290 nan 0.000 0.427 178 D N 5.895 126.379 120.400 0.140 0.000 2.382 178 D HA 0.086 4.719 4.640 -0.011 0.000 0.259 178 D C -1.569 174.826 176.300 0.158 0.000 1.224 178 D CA -1.631 52.466 54.000 0.163 0.000 0.894 178 D CB 1.049 41.966 40.800 0.194 0.000 1.127 178 D HN 0.279 nan 8.370 nan 0.000 0.487 179 P HA -0.129 nan 4.420 nan 0.000 0.226 179 P C 0.756 178.005 177.300 -0.084 0.000 1.153 179 P CA 0.734 63.811 63.100 -0.038 0.000 0.777 179 P CB -0.032 31.586 31.700 -0.137 0.000 0.794 180 Y N -2.170 118.187 120.300 0.096 0.000 2.571 180 Y HA -0.006 4.537 4.550 -0.011 0.000 0.294 180 Y C 2.163 178.146 175.900 0.138 0.000 1.141 180 Y CA 0.874 59.005 58.100 0.051 0.000 1.308 180 Y CB -0.459 37.984 38.460 -0.028 0.000 1.002 180 Y HN -0.058 nan 8.280 nan 0.000 0.551 181 F N -0.898 119.135 119.950 0.138 0.000 2.619 181 F HA 0.256 4.776 4.527 -0.011 0.000 0.281 181 F C 0.629 176.503 175.800 0.123 0.000 1.065 181 F CA -0.566 57.503 58.000 0.114 0.000 1.304 181 F CB 0.342 39.380 39.000 0.064 0.000 1.059 181 F HN -0.043 nan 8.300 nan 0.000 0.648 182 C N -0.110 119.171 119.300 -0.031 0.000 3.318 182 C HA 0.885 5.338 4.460 -0.011 0.000 0.322 182 C C -0.469 174.486 174.990 -0.058 0.000 1.398 182 C CA -0.285 58.625 59.018 -0.181 0.000 1.339 182 C CB 1.136 28.736 27.740 -0.232 0.000 1.668 182 C HN 0.628 nan 8.230 nan 0.000 0.462 183 S N 0.062 115.710 115.700 -0.086 0.000 2.672 183 S HA 0.803 5.266 4.470 -0.011 0.000 0.271 183 S C -1.770 172.792 174.600 -0.064 0.000 1.171 183 S CA -0.547 57.615 58.200 -0.063 0.000 0.817 183 S CB 1.394 64.546 63.200 -0.080 0.000 1.150 183 S HN 1.710 nan 8.310 nan 0.000 0.478 184 Q N -0.117 119.651 119.800 -0.053 0.000 2.353 184 Q HA 0.735 5.068 4.340 -0.011 0.000 0.268 184 Q C -1.218 174.751 176.000 -0.052 0.000 1.045 184 Q CA -0.683 55.090 55.803 -0.050 0.000 0.811 184 Q CB 1.555 30.271 28.738 -0.036 0.000 1.305 184 Q HN 0.653 nan 8.270 nan 0.000 0.447 185 R N 2.744 123.212 120.500 -0.053 0.000 2.629 185 R HA 0.408 4.741 4.340 -0.011 0.000 0.277 185 R C -0.309 175.967 176.300 -0.040 0.000 1.637 185 R CA -0.073 55.998 56.100 -0.048 0.000 1.663 185 R CB 0.571 30.837 30.300 -0.057 0.000 1.228 185 R HN 0.659 nan 8.270 nan 0.000 0.632 186 V N -1.085 118.809 119.914 -0.034 0.000 0.588 186 V HA -0.405 3.708 4.120 -0.011 0.000 0.092 186 V C 0.735 176.811 176.094 -0.029 0.000 1.830 186 V CA 2.117 64.400 62.300 -0.029 0.000 3.401 186 V CB -1.563 30.245 31.823 -0.025 0.000 0.689 186 V HN 0.729 nan 8.190 nan 0.000 0.712 187 S N 1.605 117.286 115.700 -0.032 0.000 2.646 187 S HA 0.701 5.164 4.470 -0.011 0.000 0.276 187 S C -0.645 173.931 174.600 -0.041 0.000 1.222 187 S CA -0.310 57.871 58.200 -0.031 0.000 1.014 187 S CB 1.962 65.144 63.200 -0.030 0.000 0.991 187 S HN 1.053 nan 8.310 nan 0.000 0.533 188 L N 2.420 123.621 121.223 -0.037 0.000 2.500 188 L HA 0.429 4.762 4.340 -0.011 0.000 0.272 188 L C 0.350 177.174 176.870 -0.076 0.000 1.149 188 L CA 1.154 55.965 54.840 -0.048 0.000 0.897 188 L CB 0.041 42.082 42.059 -0.029 0.000 1.178 188 L HN 1.023 nan 8.230 nan 0.000 0.473 189 T N 2.260 116.751 114.554 -0.104 0.000 2.645 189 T HA 0.656 5.000 4.350 -0.011 0.000 0.273 189 T C 0.066 174.648 174.700 -0.198 0.000 0.960 189 T CA 0.090 62.109 62.100 -0.135 0.000 1.051 189 T CB 0.913 69.712 68.868 -0.115 0.000 1.366 189 T HN 0.767 nan 8.240 nan 0.000 0.536 190 S N 0.059 115.629 115.700 -0.216 0.000 2.632 190 S HA 0.461 4.924 4.470 -0.011 0.000 0.267 190 S C -0.121 174.340 174.600 -0.232 0.000 1.193 190 S CA -0.649 57.397 58.200 -0.257 0.000 1.003 190 S CB -0.421 62.646 63.200 -0.222 0.000 1.073 190 S HN 0.811 nan 8.310 nan 0.000 0.553 191 Y N -0.050 120.152 120.300 -0.164 0.000 2.683 191 Y HA 0.369 4.913 4.550 -0.011 0.000 0.340 191 Y C 1.227 177.061 175.900 -0.111 0.000 1.245 191 Y CA -0.260 57.768 58.100 -0.120 0.000 1.485 191 Y CB 0.107 38.526 38.460 -0.068 0.000 1.328 191 Y HN 0.701 nan 8.280 nan 0.000 0.603 192 S N 1.232 116.938 115.700 0.010 0.000 2.506 192 S HA 0.480 4.943 4.470 -0.011 0.000 0.219 192 S C 0.892 175.482 174.600 -0.016 0.000 1.031 192 S CA -0.078 58.087 58.200 -0.059 0.000 0.911 192 S CB -0.393 62.761 63.200 -0.076 0.000 0.812 192 S HN 1.010 nan 8.310 nan 0.000 0.497 193 A N 2.178 124.962 122.820 -0.058 0.000 2.520 193 A HA 0.271 4.584 4.320 -0.011 0.000 0.235 193 A C 0.278 177.863 177.584 0.001 0.000 1.065 193 A CA -0.110 51.779 52.037 -0.246 0.000 0.764 193 A CB -0.073 18.348 19.000 -0.965 0.000 1.002 193 A HN 0.543 nan 8.150 nan 0.000 0.502 194 E N 0.726 120.919 120.200 -0.012 0.000 2.344 194 E HA 0.347 4.690 4.350 -0.011 0.000 0.270 194 E C 0.470 177.134 176.600 0.107 0.000 1.021 194 E CA 0.048 56.490 56.400 0.071 0.000 0.887 194 E CB 0.856 30.586 29.700 0.050 0.000 0.997 194 E HN 0.751 nan 8.360 nan 0.000 0.429 195 A N 3.834 126.741 122.820 0.145 0.000 2.425 195 A HA 0.092 4.405 4.320 -0.011 0.000 0.242 195 A C -0.042 177.607 177.584 0.110 0.000 1.077 195 A CA 0.100 52.204 52.037 0.111 0.000 0.781 195 A CB 0.471 19.568 19.000 0.161 0.000 1.020 195 A HN 0.637 nan 8.150 nan 0.000 0.494 196 Q N -0.473 119.382 119.800 0.092 0.000 2.394 196 Q HA 0.557 4.891 4.340 -0.011 0.000 0.273 196 Q C -1.633 174.472 176.000 0.175 0.000 1.089 196 Q CA -0.806 55.070 55.803 0.121 0.000 0.812 196 Q CB 2.458 31.258 28.738 0.103 0.000 1.353 196 Q HN 0.586 nan 8.270 nan 0.000 0.438 197 L N 2.828 124.163 121.223 0.186 0.000 2.301 197 L HA 0.448 4.781 4.340 -0.011 0.000 0.278 197 L C -1.214 175.752 176.870 0.160 0.000 1.022 197 L CA 0.123 55.081 54.840 0.198 0.000 0.854 197 L CB 0.803 42.955 42.059 0.155 0.000 1.226 197 L HN 0.648 nan 8.230 nan 0.000 0.429 198 M N 3.887 123.604 119.600 0.194 0.000 2.274 198 M HA 0.425 4.899 4.480 -0.011 0.000 0.344 198 M C -0.508 175.906 176.300 0.190 0.000 1.161 198 M CA 0.048 55.495 55.300 0.245 0.000 1.126 198 M CB 1.129 33.960 32.600 0.385 0.000 1.522 198 M HN 0.486 nan 8.290 nan 0.000 0.461 199 Q N 3.740 123.658 119.800 0.197 0.000 2.292 199 Q HA 0.679 5.012 4.340 -0.011 0.000 0.270 199 Q C -1.456 174.658 176.000 0.190 0.000 1.024 199 Q CA -0.531 55.312 55.803 0.065 0.000 0.768 199 Q CB 1.941 30.718 28.738 0.065 0.000 1.250 199 Q HN 0.661 nan 8.270 nan 0.000 0.447 200 F N -1.565 118.450 119.950 0.108 0.000 2.745 200 F HA 0.641 5.161 4.527 -0.012 0.000 0.316 200 F C -1.287 174.576 175.800 0.104 0.000 1.155 200 F CA -1.433 56.620 58.000 0.087 0.000 0.937 200 F CB 1.485 40.509 39.000 0.040 0.000 1.361 200 F HN 0.282 nan 8.300 nan 0.000 0.472 201 R N 1.255 121.950 120.500 0.325 0.000 2.393 201 R HA 0.353 4.686 4.340 -0.011 0.000 0.310 201 R C -2.109 174.418 176.300 0.379 0.000 0.968 201 R CA -0.540 55.709 56.100 0.249 0.000 0.867 201 R CB 1.193 31.576 30.300 0.139 0.000 1.124 201 R HN 0.817 nan 8.270 nan 0.000 0.450 202 W N 7.065 128.487 121.300 0.203 0.000 2.475 202 W HA 0.277 4.930 4.660 -0.012 0.000 0.320 202 W C -1.131 175.421 176.519 0.055 0.000 1.022 202 W CA -1.391 56.072 57.345 0.197 0.000 1.240 202 W CB 1.367 31.017 29.460 0.316 0.000 1.328 202 W HN 0.510 nan 8.180 nan 0.000 0.439 203 M N 5.512 125.335 119.600 0.371 0.000 2.143 203 M HA 0.432 4.905 4.480 -0.011 0.000 0.348 203 M C 0.058 176.335 176.300 -0.038 0.000 1.375 203 M CA 0.209 55.584 55.300 0.124 0.000 1.124 203 M CB 0.385 33.022 32.600 0.062 0.000 1.669 203 M HN 0.452 nan 8.290 nan 0.000 0.469 204 A N 6.324 128.954 122.820 -0.317 0.000 2.304 204 A HA 0.660 4.973 4.320 -0.011 0.000 0.301 204 A C -0.604 176.721 177.584 -0.431 0.000 1.132 204 A CA -0.632 50.966 52.037 -0.732 0.000 0.819 204 A CB 0.699 18.983 19.000 -1.193 0.000 1.094 204 A HN 0.924 nan 8.150 nan 0.000 0.492 205 R N 1.112 121.354 120.500 -0.430 0.000 2.437 205 R HA 0.471 4.804 4.340 -0.011 0.000 0.310 205 R C 0.273 176.432 176.300 -0.235 0.000 0.955 205 R CA -0.407 55.540 56.100 -0.254 0.000 0.851 205 R CB 1.951 32.142 30.300 -0.182 0.000 1.161 205 R HN 0.848 nan 8.270 nan 0.000 0.446 206 G N 0.667 109.359 108.800 -0.181 0.000 2.343 206 G HA2 0.156 4.109 3.960 -0.011 0.000 0.254 206 G HA3 0.156 4.109 3.960 -0.011 0.000 0.254 206 G C 0.683 175.499 174.900 -0.139 0.000 1.277 206 G CA -0.167 44.834 45.100 -0.164 0.000 0.909 206 G HN 0.710 nan 8.290 nan 0.000 0.502 207 T N -1.089 113.383 114.554 -0.136 0.000 3.058 207 T HA 0.280 4.623 4.350 -0.011 0.000 0.278 207 T C 0.339 174.981 174.700 -0.097 0.000 0.974 207 T CA -0.393 61.644 62.100 -0.106 0.000 0.893 207 T CB 0.233 69.045 68.868 -0.095 0.000 1.138 207 T HN 0.509 nan 8.240 nan 0.000 0.529 208 N N -0.751 117.879 118.700 -0.117 0.000 2.846 208 N HA 0.452 5.185 4.740 -0.011 0.000 0.248 208 N C 0.495 175.919 175.510 -0.142 0.000 1.097 208 N CA 0.342 53.325 53.050 -0.111 0.000 1.013 208 N CB 1.121 39.547 38.487 -0.101 0.000 1.686 208 N HN 0.266 nan 8.380 nan 0.000 0.520 209 G N 0.696 109.419 108.800 -0.128 0.000 2.175 209 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.265 209 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.265 209 G C -0.133 174.675 174.900 -0.152 0.000 0.979 209 G CA 0.812 45.825 45.100 -0.146 0.000 0.663 209 G HN 0.973 nan 8.290 nan 0.000 0.533 210 S N -1.576 114.042 115.700 -0.137 0.000 2.556 210 S HA 0.604 5.067 4.470 -0.011 0.000 0.280 210 S C 0.431 174.967 174.600 -0.106 0.000 1.141 210 S CA 0.811 58.936 58.200 -0.126 0.000 0.883 210 S CB 0.965 64.073 63.200 -0.153 0.000 1.103 210 S HN 1.526 nan 8.310 nan 0.000 0.453 211 S N 1.852 117.500 115.700 -0.088 0.000 2.593 211 S HA 0.313 4.776 4.470 -0.011 0.000 0.236 211 S C 0.032 174.587 174.600 -0.075 0.000 0.991 211 S CA -0.327 57.827 58.200 -0.077 0.000 0.963 211 S CB 0.001 63.165 63.200 -0.061 0.000 0.865 211 S HN 0.650 nan 8.310 nan 0.000 0.488 212 D N 2.695 123.045 120.400 -0.083 0.000 2.432 212 D HA 0.574 5.207 4.640 -0.011 0.000 0.258 212 D C 0.230 176.475 176.300 -0.090 0.000 1.146 212 D CA 0.204 54.158 54.000 -0.076 0.000 1.015 212 D CB 1.815 42.572 40.800 -0.073 0.000 1.107 212 D HN 0.370 nan 8.370 nan 0.000 0.529 213 T N -1.537 112.969 114.554 -0.080 0.000 2.916 213 T HA 0.703 5.046 4.350 -0.011 0.000 0.292 213 T C -0.402 174.250 174.700 -0.080 0.000 1.064 213 T CA -0.877 61.166 62.100 -0.095 0.000 1.011 213 T CB 1.105 69.927 68.868 -0.077 0.000 1.152 213 T HN 0.387 nan 8.240 nan 0.000 0.510 214 I N 0.680 121.194 120.570 -0.094 0.000 2.680 214 I HA 0.355 4.518 4.170 -0.011 0.000 0.291 214 I C -1.653 174.440 176.117 -0.040 0.000 1.244 214 I CA -0.775 60.492 61.300 -0.056 0.000 1.042 214 I CB 2.037 40.010 38.000 -0.045 0.000 1.277 214 I HN 0.640 nan 8.210 nan 0.000 0.423 215 D N 8.589 128.991 120.400 0.003 0.000 2.348 215 D HA 0.348 4.981 4.640 -0.011 0.000 0.253 215 D C -0.423 175.917 176.300 0.067 0.000 1.161 215 D CA 0.233 54.259 54.000 0.043 0.000 0.876 215 D CB 1.049 41.876 40.800 0.045 0.000 1.160 215 D HN 0.288 nan 8.370 nan 0.000 0.459 216 M N 1.485 121.157 119.600 0.120 0.000 2.227 216 M HA 0.224 4.697 4.480 -0.011 0.000 0.335 216 M C 0.001 176.384 176.300 0.138 0.000 1.053 216 M CA -0.574 54.810 55.300 0.140 0.000 0.973 216 M CB 1.383 34.112 32.600 0.216 0.000 1.623 216 M HN 0.010 nan 8.290 nan 0.000 0.434 217 T N 3.263 117.864 114.554 0.079 0.000 2.749 217 T HA 0.501 4.844 4.350 -0.011 0.000 0.295 217 T C 0.030 174.720 174.700 -0.016 0.000 0.936 217 T CA -0.299 61.822 62.100 0.035 0.000 1.060 217 T CB 0.513 69.398 68.868 0.028 0.000 0.904 217 T HN 0.419 nan 8.240 nan 0.000 0.500 218 V N 5.410 125.238 119.914 -0.144 0.000 2.448 218 V HA 0.401 4.514 4.120 -0.011 0.000 0.295 218 V C 0.002 175.892 176.094 -0.340 0.000 1.025 218 V CA -1.083 61.052 62.300 -0.274 0.000 0.859 218 V CB 1.683 33.207 31.823 -0.497 0.000 0.988 218 V HN 0.775 nan 8.190 nan 0.000 0.431 219 N N 3.339 121.969 118.700 -0.117 0.000 2.424 219 N HA 0.634 5.367 4.740 -0.011 0.000 0.271 219 N C -0.456 175.114 175.510 0.100 0.000 0.985 219 N CA -0.161 52.871 53.050 -0.029 0.000 0.921 219 N CB 2.277 40.773 38.487 0.015 0.000 1.149 219 N HN 0.815 nan 8.380 nan 0.000 0.492 220 A N 2.399 125.315 122.820 0.160 0.000 2.267 220 A HA 0.191 4.504 4.320 -0.011 0.000 0.315 220 A C -0.623 177.086 177.584 0.209 0.000 1.297 220 A CA -0.658 51.536 52.037 0.262 0.000 0.865 220 A CB 0.296 19.563 19.000 0.445 0.000 1.165 220 A HN 0.764 nan 8.150 nan 0.000 0.513 221 H N 2.528 121.634 119.070 0.060 0.000 2.640 221 H HA 0.339 4.888 4.556 -0.012 0.000 0.297 221 H C -1.050 174.345 175.328 0.112 0.000 1.073 221 H CA -0.358 55.733 56.048 0.071 0.000 1.305 221 H CB 0.573 30.358 29.762 0.038 0.000 1.404 221 H HN 0.653 nan 8.280 nan 0.000 0.459 222 C N 6.123 125.331 119.300 -0.154 0.000 2.251 222 C HA 0.269 4.723 4.460 -0.011 0.000 0.323 222 C C -0.340 174.493 174.990 -0.261 0.000 1.241 222 C CA -0.718 58.185 59.018 -0.193 0.000 1.601 222 C CB -1.369 26.312 27.740 -0.098 0.000 2.251 222 C HN 0.902 nan 8.230 nan 0.000 0.488 223 H N 0.548 119.329 119.070 -0.481 0.000 2.906 223 H HA 0.657 5.207 4.556 -0.011 0.000 0.324 223 H C 0.526 175.447 175.328 -0.678 0.000 0.973 223 H CA 0.087 55.844 56.048 -0.486 0.000 1.321 223 H CB 0.573 30.109 29.762 -0.377 0.000 1.535 223 H HN 0.963 nan 8.280 nan 0.000 0.518 224 G N 2.993 111.039 108.800 -1.256 0.000 2.574 224 G HA2 -0.367 3.587 3.960 -0.011 0.000 0.286 224 G HA3 -0.367 3.587 3.960 -0.011 0.000 0.286 224 G C 0.598 175.238 174.900 -0.434 0.000 1.212 224 G CA 0.216 44.610 45.100 -1.177 0.000 0.979 224 G HN 0.727 nan 8.290 nan 0.000 0.557 225 R N 0.481 120.807 120.500 -0.290 0.000 2.480 225 R HA 0.269 4.602 4.340 -0.011 0.000 0.277 225 R C 0.848 176.935 176.300 -0.355 0.000 1.008 225 R CA -0.119 55.835 56.100 -0.244 0.000 1.090 225 R CB 0.396 30.627 30.300 -0.116 0.000 1.234 225 R HN 0.352 nan 8.270 nan 0.000 0.549 226 R N 0.688 120.879 120.500 -0.516 0.000 2.346 226 R HA 0.220 4.553 4.340 -0.011 0.000 0.311 226 R C -1.077 174.891 176.300 -0.554 0.000 0.983 226 R CA 0.127 55.880 56.100 -0.580 0.000 0.880 226 R CB 1.300 31.156 30.300 -0.741 0.000 1.100 226 R HN -0.195 nan 8.270 nan 0.000 0.453 227 T N 4.241 118.521 114.554 -0.456 0.000 2.815 227 T HA 0.329 4.672 4.350 -0.011 0.000 0.289 227 T C -1.349 173.103 174.700 -0.413 0.000 1.000 227 T CA -0.729 61.129 62.100 -0.403 0.000 0.958 227 T CB 0.818 69.415 68.868 -0.451 0.000 0.944 227 T HN 0.455 nan 8.240 nan 0.000 0.442 228 D N 2.580 122.864 120.400 -0.194 0.000 2.280 228 D HA 0.275 4.908 4.640 -0.011 0.000 0.236 228 D C -0.705 175.571 176.300 -0.039 0.000 1.082 228 D CA -0.231 53.721 54.000 -0.081 0.000 0.834 228 D CB 1.108 41.981 40.800 0.121 0.000 1.100 228 D HN 0.381 nan 8.370 nan 0.000 0.486 229 Y N 1.428 121.760 120.300 0.054 0.000 2.330 229 Y HA 0.370 4.914 4.550 -0.010 0.000 0.336 229 Y C 0.198 176.115 175.900 0.028 0.000 1.036 229 Y CA -0.762 57.374 58.100 0.059 0.000 1.125 229 Y CB 1.128 39.624 38.460 0.059 0.000 1.194 229 Y HN 0.130 nan 8.280 nan 0.000 0.469 230 M N 5.052 124.770 119.600 0.197 0.000 2.085 230 M HA 0.503 4.976 4.480 -0.011 0.000 0.309 230 M C -1.022 175.312 176.300 0.057 0.000 0.947 230 M CA -0.332 55.024 55.300 0.093 0.000 0.918 230 M CB 1.220 33.853 32.600 0.054 0.000 1.504 230 M HN 0.438 nan 8.290 nan 0.000 0.420 231 M N 1.720 121.340 119.600 0.033 0.000 2.465 231 M HA 0.815 5.288 4.480 -0.011 0.000 0.316 231 M C -0.533 175.784 176.300 0.028 0.000 1.121 231 M CA -0.652 54.661 55.300 0.021 0.000 0.934 231 M CB 2.575 35.181 32.600 0.010 0.000 1.692 231 M HN 0.710 nan 8.290 nan 0.000 0.444 232 S N 0.532 116.253 115.700 0.036 0.000 2.541 232 S HA 0.743 5.206 4.470 -0.011 0.000 0.280 232 S C -0.509 174.123 174.600 0.053 0.000 1.112 232 S CA -0.835 57.389 58.200 0.041 0.000 0.925 232 S CB 1.802 65.020 63.200 0.029 0.000 1.067 232 S HN 0.776 nan 8.310 nan 0.000 0.479 233 S N 0.983 116.718 115.700 0.058 0.000 2.672 233 S HA 0.774 5.238 4.470 -0.011 0.000 0.276 233 S C -0.068 174.562 174.600 0.048 0.000 1.207 233 S CA -0.371 57.864 58.200 0.058 0.000 1.002 233 S CB 0.850 64.086 63.200 0.060 0.000 0.998 233 S HN 1.415 nan 8.310 nan 0.000 0.542 234 T N -1.401 113.179 114.554 0.043 0.000 2.847 234 T HA 0.748 5.092 4.350 -0.011 0.000 0.291 234 T C 0.384 175.102 174.700 0.030 0.000 0.998 234 T CA -0.045 62.077 62.100 0.036 0.000 0.967 234 T CB 0.334 69.223 68.868 0.035 0.000 0.954 234 T HN 2.047 nan 8.240 nan 0.000 0.441 235 G N 2.942 111.759 108.800 0.029 0.000 2.409 235 G HA2 0.066 4.019 3.960 -0.011 0.000 0.421 235 G HA3 0.066 4.019 3.960 -0.011 0.000 0.421 235 G C -1.380 173.534 174.900 0.024 0.000 1.259 235 G CA -0.568 44.546 45.100 0.022 0.000 1.011 235 G HN 1.270 nan 8.290 nan 0.000 0.497 236 N N -0.657 118.052 118.700 0.014 0.000 2.319 236 N HA 0.655 5.389 4.740 -0.011 0.000 0.305 236 N C -1.320 174.185 175.510 -0.007 0.000 1.103 236 N CA -0.742 52.316 53.050 0.012 0.000 0.815 236 N CB 2.792 41.287 38.487 0.013 0.000 1.288 236 N HN 0.968 nan 8.380 nan 0.000 0.493 237 L N 0.898 122.109 121.223 -0.019 0.000 2.313 237 L HA 0.429 4.763 4.340 -0.011 0.000 0.283 237 L C -0.482 176.351 176.870 -0.061 0.000 1.013 237 L CA -0.095 54.717 54.840 -0.047 0.000 0.816 237 L CB 1.516 43.542 42.059 -0.056 0.000 1.236 237 L HN 0.592 nan 8.230 nan 0.000 0.419 238 T N 5.098 119.615 114.554 -0.061 0.000 2.761 238 T HA 0.503 4.846 4.350 -0.011 0.000 0.296 238 T C -0.136 174.509 174.700 -0.091 0.000 0.934 238 T CA -0.242 61.820 62.100 -0.063 0.000 1.091 238 T CB 0.615 69.454 68.868 -0.049 0.000 0.896 238 T HN 0.547 nan 8.240 nan 0.000 0.515 239 V N 1.378 121.231 119.914 -0.102 0.000 2.815 239 V HA 0.834 4.947 4.120 -0.011 0.000 0.314 239 V C 0.630 176.665 176.094 -0.099 0.000 1.064 239 V CA -0.710 61.512 62.300 -0.130 0.000 0.952 239 V CB 1.802 33.515 31.823 -0.184 0.000 1.020 239 V HN 0.882 nan 8.190 nan 0.000 0.439 240 T N -1.335 113.158 114.554 -0.103 0.000 3.043 240 T HA 0.377 4.720 4.350 -0.011 0.000 0.272 240 T C 0.624 175.276 174.700 -0.080 0.000 0.990 240 T CA 0.548 62.600 62.100 -0.079 0.000 0.897 240 T CB 0.152 68.978 68.868 -0.071 0.000 1.111 240 T HN 1.021 nan 8.240 nan 0.000 0.529 241 S N 1.263 116.901 115.700 -0.103 0.000 2.806 241 S HA 0.429 4.892 4.470 -0.011 0.000 0.306 241 S C 0.170 174.702 174.600 -0.113 0.000 1.167 241 S CA -0.326 57.815 58.200 -0.099 0.000 0.847 241 S CB 1.318 64.455 63.200 -0.105 0.000 1.216 241 S HN 0.283 nan 8.310 nan 0.000 0.532 242 N N 0.518 119.156 118.700 -0.104 0.000 2.412 242 N HA 0.075 4.808 4.740 -0.011 0.000 0.184 242 N C -0.154 175.264 175.510 -0.153 0.000 1.101 242 N CA 0.363 53.349 53.050 -0.107 0.000 0.881 242 N CB -0.022 38.420 38.487 -0.075 0.000 0.969 242 N HN 0.228 nan 8.380 nan 0.000 0.459 243 V N 0.326 120.129 119.914 -0.185 0.000 2.925 243 V HA 0.512 4.625 4.120 -0.011 0.000 0.311 243 V C -0.995 174.912 176.094 -0.311 0.000 1.104 243 V CA -1.035 61.120 62.300 -0.243 0.000 0.954 243 V CB 2.377 34.095 31.823 -0.176 0.000 1.022 243 V HN -0.069 nan 8.190 nan 0.000 0.427 244 V N 5.088 124.711 119.914 -0.486 0.000 2.925 244 V HA 0.706 4.819 4.120 -0.011 0.000 0.311 244 V C -1.655 174.139 176.094 -0.502 0.000 1.104 244 V CA -0.559 61.434 62.300 -0.511 0.000 0.954 244 V CB 2.134 33.573 31.823 -0.639 0.000 1.022 244 V HN 0.709 nan 8.190 nan 0.000 0.427 245 L N 6.080 127.119 121.223 -0.307 0.000 2.313 245 L HA 0.656 4.989 4.340 -0.011 0.000 0.283 245 L C -0.723 176.046 176.870 -0.169 0.000 1.013 245 L CA -0.172 54.553 54.840 -0.192 0.000 0.816 245 L CB 1.503 43.488 42.059 -0.124 0.000 1.236 245 L HN 0.604 nan 8.230 nan 0.000 0.419 246 L N 2.969 124.144 121.223 -0.080 0.000 2.349 246 L HA 0.639 4.972 4.340 -0.011 0.000 0.278 246 L C -0.319 176.458 176.870 -0.155 0.000 0.996 246 L CA 0.177 54.957 54.840 -0.101 0.000 0.825 246 L CB 1.873 43.990 42.059 0.097 0.000 1.243 246 L HN 0.541 nan 8.230 nan 0.000 0.412 247 T N 5.248 119.594 114.554 -0.346 0.000 2.829 247 T HA 0.537 4.881 4.350 -0.011 0.000 0.282 247 T C -0.827 173.458 174.700 -0.692 0.000 0.990 247 T CA 0.146 62.032 62.100 -0.356 0.000 1.028 247 T CB 0.422 69.162 68.868 -0.212 0.000 0.951 247 T HN 0.221 nan 8.240 nan 0.000 0.460 248 F N 2.582 122.059 119.950 -0.788 0.000 2.359 248 F HA 0.314 4.836 4.527 -0.009 0.000 0.369 248 F C 0.347 175.976 175.800 -0.286 0.000 1.084 248 F CA -1.196 56.194 58.000 -1.018 0.000 1.096 248 F CB 0.967 38.672 39.000 -2.159 0.000 1.335 248 F HN 0.395 nan 8.300 nan 0.000 0.457 249 D N 3.412 123.973 120.400 0.268 0.000 2.233 249 D HA 0.252 4.885 4.640 -0.011 0.000 0.240 249 D C 1.183 177.806 176.300 0.538 0.000 1.074 249 D CA -0.217 54.000 54.000 0.363 0.000 0.838 249 D CB 1.531 42.435 40.800 0.172 0.000 1.124 249 D HN 0.469 nan 8.370 nan 0.000 0.475 250 L N 2.366 123.822 121.223 0.388 0.000 2.189 250 L HA -0.193 4.140 4.340 -0.011 0.000 0.214 250 L C 2.115 178.945 176.870 -0.067 0.000 1.097 250 L CA 0.758 55.635 54.840 0.061 0.000 0.764 250 L CB -0.300 41.783 42.059 0.040 0.000 0.900 250 L HN 0.320 nan 8.230 nan 0.000 0.436 251 S N -0.813 114.907 115.700 0.033 0.000 2.474 251 S HA -0.110 4.353 4.470 -0.011 0.000 0.235 251 S C 1.066 175.656 174.600 -0.017 0.000 0.997 251 S CA 0.812 59.008 58.200 -0.006 0.000 0.949 251 S CB -0.145 63.069 63.200 0.022 0.000 0.766 251 S HN 0.439 nan 8.310 nan 0.000 0.517 252 D N 0.825 121.251 120.400 0.043 0.000 2.342 252 D HA 0.235 4.868 4.640 -0.011 0.000 0.221 252 D C 0.042 176.333 176.300 -0.015 0.000 1.101 252 D CA 0.069 54.113 54.000 0.072 0.000 0.837 252 D CB 0.184 41.097 40.800 0.188 0.000 0.938 252 D HN 0.364 nan 8.370 nan 0.000 0.508 253 I N 0.831 121.232 120.570 -0.281 0.000 2.395 253 I HA 0.018 4.181 4.170 -0.011 0.000 0.289 253 I C 0.752 176.736 176.117 -0.222 0.000 1.023 253 I CA 0.141 61.189 61.300 -0.419 0.000 1.350 253 I CB 1.404 38.924 38.000 -0.800 0.000 1.409 253 I HN -0.309 nan 8.210 nan 0.000 0.507 254 T N 5.729 120.205 114.554 -0.130 0.000 2.771 254 T HA 0.210 4.553 4.350 -0.011 0.000 0.291 254 T C -0.325 174.263 174.700 -0.187 0.000 0.954 254 T CA 0.006 61.978 62.100 -0.213 0.000 1.045 254 T CB -0.185 68.536 68.868 -0.246 0.000 0.917 254 T HN 0.584 nan 8.240 nan 0.000 0.484 255 H N 2.474 121.521 119.070 -0.038 0.000 2.905 255 H HA -0.133 4.416 4.556 -0.011 0.000 0.331 255 H C 0.178 175.438 175.328 -0.114 0.000 1.078 255 H CA 0.063 56.086 56.048 -0.042 0.000 1.084 255 H CB -1.767 28.001 29.762 0.009 0.000 1.617 255 H HN 0.581 nan 8.280 nan 0.000 0.383 256 I N 3.005 123.532 120.570 -0.072 0.000 2.662 256 I HA 0.029 4.192 4.170 -0.011 0.000 0.285 256 I C -0.948 175.075 176.117 -0.157 0.000 1.161 256 I CA -1.289 59.882 61.300 -0.216 0.000 1.415 256 I CB 0.082 37.969 38.000 -0.188 0.000 1.385 256 I HN 0.118 nan 8.210 nan 0.000 0.552 257 P HA 0.093 nan 4.420 nan 0.000 0.271 257 P C 0.544 177.795 177.300 -0.083 0.000 1.233 257 P CA -0.285 62.749 63.100 -0.110 0.000 0.789 257 P CB 0.813 32.446 31.700 -0.111 0.000 0.951 258 S N -0.324 115.353 115.700 -0.038 0.000 2.348 258 S HA -0.135 4.328 4.470 -0.011 0.000 0.221 258 S C 0.950 175.526 174.600 -0.041 0.000 1.033 258 S CA 1.399 59.581 58.200 -0.030 0.000 1.010 258 S CB -0.627 62.569 63.200 -0.006 0.000 0.891 258 S HN 0.608 nan 8.310 nan 0.000 0.442 259 D N 1.290 121.668 120.400 -0.037 0.000 2.845 259 D HA 0.156 4.789 4.640 -0.011 0.000 0.235 259 D C 0.782 177.026 176.300 -0.093 0.000 1.158 259 D CA -0.133 53.832 54.000 -0.059 0.000 0.990 259 D CB -0.028 40.749 40.800 -0.038 0.000 1.094 259 D HN 0.057 nan 8.370 nan 0.000 0.486 260 L N 1.528 122.692 121.223 -0.099 0.000 2.191 260 L HA -0.083 4.250 4.340 -0.011 0.000 0.212 260 L C 2.094 178.901 176.870 -0.105 0.000 1.103 260 L CA 1.462 56.232 54.840 -0.116 0.000 0.769 260 L CB -0.318 41.673 42.059 -0.112 0.000 0.908 260 L HN 0.255 nan 8.230 nan 0.000 0.438 261 A N -0.646 122.101 122.820 -0.121 0.000 2.032 261 A HA -0.215 4.098 4.320 -0.011 0.000 0.221 261 A C 2.159 179.630 177.584 -0.188 0.000 1.165 261 A CA 1.396 53.342 52.037 -0.152 0.000 0.645 261 A CB -0.542 18.345 19.000 -0.188 0.000 0.807 261 A HN 0.439 nan 8.150 nan 0.000 0.453 262 R N -0.546 119.841 120.500 -0.187 0.000 2.285 262 R HA 0.059 4.392 4.340 -0.011 0.000 0.213 262 R C 0.807 177.034 176.300 -0.122 0.000 1.068 262 R CA 0.657 56.642 56.100 -0.193 0.000 1.004 262 R CB -0.468 29.739 30.300 -0.155 0.000 0.873 262 R HN 0.593 nan 8.270 nan 0.000 0.467 263 L N 0.280 121.479 121.223 -0.039 0.000 2.857 263 L HA 0.251 4.585 4.340 -0.011 0.000 0.249 263 L C -0.166 176.780 176.870 0.127 0.000 1.172 263 L CA -0.172 54.739 54.840 0.118 0.000 0.980 263 L CB 0.875 43.039 42.059 0.176 0.000 1.299 263 L HN -0.256 nan 8.230 nan 0.000 0.535 264 V N 2.185 122.083 119.914 -0.028 0.000 2.384 264 V HA 0.370 4.483 4.120 -0.011 0.000 0.287 264 V C -2.017 173.951 176.094 -0.210 0.000 1.020 264 V CA -1.570 60.690 62.300 -0.066 0.000 0.850 264 V CB 1.783 33.569 31.823 -0.063 0.000 0.987 264 V HN -0.012 nan 8.190 nan 0.000 0.436 265 P HA 0.169 nan 4.420 nan 0.000 0.274 265 P C -0.027 177.117 177.300 -0.260 0.000 1.231 265 P CA -0.069 62.770 63.100 -0.435 0.000 0.790 265 P CB 0.975 32.266 31.700 -0.681 0.000 0.951 266 S N 0.799 116.386 115.700 -0.188 0.000 2.589 266 S HA 0.256 4.719 4.470 -0.011 0.000 0.265 266 S C 1.594 176.162 174.600 -0.055 0.000 1.342 266 S CA 0.063 58.196 58.200 -0.112 0.000 1.005 266 S CB 0.201 63.342 63.200 -0.100 0.000 0.909 266 S HN 0.548 nan 8.310 nan 0.000 0.555 267 A N 2.116 124.908 122.820 -0.046 0.000 1.902 267 A HA 0.114 4.428 4.320 -0.011 0.000 0.217 267 A C 2.220 179.804 177.584 0.001 0.000 1.181 267 A CA 1.756 53.780 52.037 -0.021 0.000 0.623 267 A CB -1.849 17.138 19.000 -0.021 0.000 0.818 267 A HN 1.171 nan 8.150 nan 0.000 0.443 268 G N -1.386 107.415 108.800 0.002 0.000 2.421 268 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.216 268 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.216 268 G C 1.472 176.399 174.900 0.046 0.000 1.171 268 G CA 1.127 46.236 45.100 0.016 0.000 0.775 268 G HN 0.471 nan 8.290 nan 0.000 0.543 269 F N 1.365 121.267 119.950 -0.080 0.000 2.134 269 F HA -0.067 4.453 4.527 -0.012 0.000 0.299 269 F C 2.999 178.785 175.800 -0.023 0.000 1.097 269 F CA 1.855 59.808 58.000 -0.078 0.000 1.264 269 F CB -0.131 38.768 39.000 -0.169 0.000 1.001 269 F HN 0.177 nan 8.300 nan 0.000 0.479 270 Q N -0.234 119.616 119.800 0.083 0.000 2.297 270 Q HA -0.172 4.161 4.340 -0.011 0.000 0.208 270 Q C 2.256 178.303 176.000 0.079 0.000 0.981 270 Q CA 0.977 56.834 55.803 0.090 0.000 0.876 270 Q CB -0.418 28.350 28.738 0.050 0.000 0.921 270 Q HN 0.530 nan 8.270 nan 0.000 0.446 271 A N 0.449 123.278 122.820 0.015 0.000 2.121 271 A HA 0.192 4.505 4.320 -0.011 0.000 0.218 271 A C 0.926 178.511 177.584 0.002 0.000 1.154 271 A CA 1.027 53.072 52.037 0.013 0.000 0.679 271 A CB 0.013 19.012 19.000 -0.003 0.000 0.795 271 A HN 0.298 nan 8.150 nan 0.000 0.458 272 A N -1.296 121.506 122.820 -0.031 0.000 2.515 272 A HA 0.652 4.965 4.320 -0.011 0.000 0.296 272 A C 0.100 177.700 177.584 0.026 0.000 1.094 272 A CA -0.363 51.655 52.037 -0.032 0.000 0.718 272 A CB 0.677 19.630 19.000 -0.078 0.000 1.307 272 A HN 0.174 nan 8.150 nan 0.000 0.408 273 S N 0.126 115.833 115.700 0.012 0.000 2.573 273 S HA 0.536 4.999 4.470 -0.011 0.000 0.277 273 S C -0.473 174.187 174.600 0.099 0.000 1.346 273 S CA 0.394 58.593 58.200 -0.001 0.000 1.034 273 S CB -0.233 62.919 63.200 -0.080 0.000 0.879 273 S HN 0.832 nan 8.310 nan 0.000 0.528 274 F N -0.583 119.434 119.950 0.112 0.000 2.588 274 F HA 0.727 5.248 4.527 -0.011 0.000 0.314 274 F C -3.183 172.739 175.800 0.202 0.000 1.069 274 F CA -3.428 54.644 58.000 0.120 0.000 0.931 274 F CB 0.379 39.405 39.000 0.044 0.000 1.260 274 F HN 0.225 nan 8.300 nan 0.000 0.465 275 P HA 0.309 nan 4.420 nan 0.000 0.275 275 P C -1.011 176.262 177.300 -0.045 0.000 1.227 275 P CA -0.287 62.722 63.100 -0.151 0.000 0.781 275 P CB 1.581 33.249 31.700 -0.053 0.000 0.906 276 V N 3.258 123.049 119.914 -0.206 0.000 2.623 276 V HA 0.242 4.356 4.120 -0.011 0.000 0.304 276 V C -0.450 175.583 176.094 -0.102 0.000 1.054 276 V CA -0.666 61.590 62.300 -0.073 0.000 0.882 276 V CB 2.082 33.867 31.823 -0.063 0.000 1.002 276 V HN 0.424 nan 8.190 nan 0.000 0.424 277 D N 3.364 123.730 120.400 -0.056 0.000 2.264 277 D HA 0.535 5.168 4.640 -0.011 0.000 0.250 277 D C -0.413 175.845 176.300 -0.070 0.000 1.113 277 D CA 0.054 54.021 54.000 -0.056 0.000 0.871 277 D CB 2.268 43.044 40.800 -0.040 0.000 1.167 277 D HN 0.247 nan 8.370 nan 0.000 0.447 278 V N 1.409 121.278 119.914 -0.075 0.000 2.735 278 V HA 0.646 4.760 4.120 -0.011 0.000 0.310 278 V C -0.047 176.013 176.094 -0.057 0.000 1.061 278 V CA -0.625 61.594 62.300 -0.135 0.000 0.913 278 V CB 1.992 33.589 31.823 -0.377 0.000 1.005 278 V HN 0.740 nan 8.190 nan 0.000 0.428 279 S N 3.783 119.466 115.700 -0.030 0.000 2.550 279 S HA 0.962 5.425 4.470 -0.011 0.000 0.270 279 S C -1.150 173.519 174.600 0.115 0.000 1.145 279 S CA -0.665 57.497 58.200 -0.064 0.000 0.852 279 S CB 2.389 65.516 63.200 -0.121 0.000 1.119 279 S HN 1.359 nan 8.310 nan 0.000 0.465 280 F N -1.561 118.415 119.950 0.043 0.000 2.817 280 F HA 0.825 5.347 4.527 -0.009 0.000 0.317 280 F C -0.802 175.067 175.800 0.115 0.000 1.168 280 F CA -0.494 57.557 58.000 0.084 0.000 0.911 280 F CB 0.966 40.048 39.000 0.136 0.000 1.337 280 F HN 0.813 nan 8.300 nan 0.000 0.464 281 T N -0.438 114.339 114.554 0.371 0.000 2.885 281 T HA 0.770 5.113 4.350 -0.011 0.000 0.285 281 T C -1.127 173.832 174.700 0.431 0.000 1.019 281 T CA -0.796 61.465 62.100 0.268 0.000 1.010 281 T CB 2.187 71.130 68.868 0.125 0.000 1.022 281 T HN 1.117 nan 8.240 nan 0.000 0.466 282 R N 1.563 122.293 120.500 0.384 0.000 2.522 282 R HA 0.322 4.655 4.340 -0.011 0.000 0.283 282 R C -1.239 175.200 176.300 0.232 0.000 1.074 282 R CA -0.367 55.938 56.100 0.343 0.000 0.925 282 R CB 0.909 31.492 30.300 0.472 0.000 1.205 282 R HN 0.828 nan 8.270 nan 0.000 0.436 283 D N 3.136 123.626 120.400 0.150 0.000 2.686 283 D HA -0.175 4.459 4.640 -0.011 0.000 0.235 283 D C -0.458 175.889 176.300 0.079 0.000 1.160 283 D CA 1.829 55.892 54.000 0.103 0.000 0.645 283 D CB -0.888 39.975 40.800 0.105 0.000 1.039 283 D HN 0.786 nan 8.370 nan 0.000 0.423 284 S N -3.277 112.464 115.700 0.067 0.000 3.228 284 S HA -0.216 4.247 4.470 -0.011 0.000 0.282 284 S C 0.358 174.959 174.600 0.002 0.000 1.286 284 S CA 1.093 59.313 58.200 0.033 0.000 1.066 284 S CB -0.950 62.264 63.200 0.023 0.000 1.277 284 S HN 1.030 nan 8.310 nan 0.000 0.661 285 A N 0.730 123.547 122.820 -0.004 0.000 2.355 285 A HA 0.710 5.023 4.320 -0.011 0.000 0.317 285 A C 0.153 177.604 177.584 -0.221 0.000 1.094 285 A CA -0.322 51.642 52.037 -0.122 0.000 0.764 285 A CB 1.050 19.962 19.000 -0.148 0.000 1.230 285 A HN 0.198 nan 8.150 nan 0.000 0.448 286 T N 3.277 117.652 114.554 -0.298 0.000 2.884 286 T HA 0.398 4.741 4.350 -0.011 0.000 0.298 286 T C -0.282 173.997 174.700 -0.702 0.000 0.998 286 T CA 0.384 62.269 62.100 -0.358 0.000 1.124 286 T CB -0.082 68.641 68.868 -0.242 0.000 0.931 286 T HN 0.583 nan 8.240 nan 0.000 0.531 287 H N 0.331 119.088 119.070 -0.522 0.000 2.690 287 H HA 0.690 5.240 4.556 -0.010 0.000 0.368 287 H C -0.562 174.265 175.328 -0.835 0.000 1.150 287 H CA -0.857 54.748 56.048 -0.737 0.000 1.174 287 H CB 2.065 31.320 29.762 -0.845 0.000 1.684 287 H HN 0.744 nan 8.280 nan 0.000 0.538 288 A N 2.582 124.914 122.820 -0.813 0.000 2.488 288 A HA 0.622 4.935 4.320 -0.011 0.000 0.298 288 A C -2.029 175.071 177.584 -0.808 0.000 1.044 288 A CA -0.596 51.082 52.037 -0.598 0.000 0.693 288 A CB 1.333 20.128 19.000 -0.342 0.000 1.272 288 A HN 0.549 nan 8.150 nan 0.000 0.402 289 Y N 0.163 120.444 120.300 -0.032 0.000 2.504 289 Y HA 0.551 5.095 4.550 -0.010 0.000 0.344 289 Y C 0.033 175.916 175.900 -0.029 0.000 1.023 289 Y CA -0.837 57.270 58.100 0.011 0.000 1.020 289 Y CB 2.233 40.750 38.460 0.096 0.000 1.282 289 Y HN 0.714 nan 8.280 nan 0.000 0.454 290 Q N 2.403 122.270 119.800 0.112 0.000 2.323 290 Q HA 0.702 5.036 4.340 -0.011 0.000 0.257 290 Q C -1.082 174.888 176.000 -0.049 0.000 1.022 290 Q CA -0.056 55.739 55.803 -0.014 0.000 0.919 290 Q CB 0.709 29.436 28.738 -0.019 0.000 1.220 290 Q HN 0.775 nan 8.270 nan 0.000 0.427 291 A N 4.033 126.751 122.820 -0.169 0.000 2.793 291 A HA 0.877 5.190 4.320 -0.011 0.000 0.236 291 A C -1.489 175.777 177.584 -0.530 0.000 1.242 291 A CA -0.564 51.395 52.037 -0.131 0.000 0.885 291 A CB 0.908 19.962 19.000 0.091 0.000 1.436 291 A HN 0.692 nan 8.150 nan 0.000 0.483 292 Y N -2.040 118.249 120.300 -0.018 0.000 2.534 292 Y HA 0.571 5.113 4.550 -0.012 0.000 0.345 292 Y C 0.582 176.328 175.900 -0.256 0.000 1.031 292 Y CA -0.141 57.870 58.100 -0.150 0.000 1.022 292 Y CB 2.383 40.768 38.460 -0.125 0.000 1.292 292 Y HN 0.962 nan 8.280 nan 0.000 0.459 293 G N 0.403 108.885 108.800 -0.530 0.000 2.568 293 G HA2 0.658 4.611 3.960 -0.011 0.000 0.313 293 G HA3 0.658 4.611 3.960 -0.011 0.000 0.313 293 G C -1.865 172.568 174.900 -0.778 0.000 1.227 293 G CA -0.983 43.710 45.100 -0.678 0.000 0.979 293 G HN 0.596 nan 8.290 nan 0.000 0.486 294 V N 0.010 119.771 119.914 -0.255 0.000 2.851 294 V HA 0.519 4.632 4.120 -0.011 0.000 0.307 294 V C -1.634 174.606 176.094 0.243 0.000 1.129 294 V CA -1.034 61.300 62.300 0.058 0.000 0.932 294 V CB 1.614 33.465 31.823 0.046 0.000 1.024 294 V HN 0.673 nan 8.190 nan 0.000 0.426 295 Y N 4.153 124.716 120.300 0.437 0.000 2.377 295 Y HA 0.244 4.787 4.550 -0.011 0.000 0.330 295 Y C 1.696 177.737 175.900 0.235 0.000 1.108 295 Y CA 0.988 59.318 58.100 0.383 0.000 1.308 295 Y CB 1.796 40.469 38.460 0.356 0.000 1.216 295 Y HN 0.815 nan 8.280 nan 0.000 0.518 296 S N 0.012 115.901 115.700 0.315 0.000 2.486 296 S HA 0.152 4.616 4.470 -0.011 0.000 0.220 296 S C 0.481 175.205 174.600 0.207 0.000 1.011 296 S CA 0.391 58.714 58.200 0.205 0.000 0.921 296 S CB -0.076 63.206 63.200 0.137 0.000 0.785 296 S HN 0.589 nan 8.310 nan 0.000 0.517 297 S N 0.565 116.432 115.700 0.278 0.000 2.727 297 S HA 0.499 4.962 4.470 -0.011 0.000 0.278 297 S C 0.659 175.435 174.600 0.292 0.000 1.186 297 S CA -0.000 58.334 58.200 0.224 0.000 0.836 297 S CB 0.756 64.055 63.200 0.164 0.000 1.186 297 S HN 0.419 nan 8.310 nan 0.000 0.499 298 S N 0.052 115.861 115.700 0.181 0.000 2.481 298 S HA 0.052 4.515 4.470 -0.011 0.000 0.231 298 S C 1.240 175.973 174.600 0.222 0.000 0.996 298 S CA 0.433 58.707 58.200 0.123 0.000 0.942 298 S CB -0.514 62.712 63.200 0.044 0.000 0.768 298 S HN 0.677 nan 8.310 nan 0.000 0.520 299 R N -0.081 120.593 120.500 0.289 0.000 2.397 299 R HA 0.380 4.713 4.340 -0.011 0.000 0.241 299 R C -0.896 175.672 176.300 0.447 0.000 0.914 299 R CA 0.078 56.371 56.100 0.321 0.000 1.071 299 R CB 1.121 31.539 30.300 0.197 0.000 1.116 299 R HN 0.284 nan 8.270 nan 0.000 0.524 300 V N 1.835 122.048 119.914 0.498 0.000 2.612 300 V HA 0.366 4.479 4.120 -0.011 0.000 0.301 300 V C -0.867 175.428 176.094 0.335 0.000 1.059 300 V CA -1.060 61.448 62.300 0.348 0.000 0.886 300 V CB 1.434 33.381 31.823 0.206 0.000 1.007 300 V HN 0.111 nan 8.190 nan 0.000 0.426 301 F N 1.448 121.385 119.950 -0.022 0.000 2.579 301 F HA 0.956 5.478 4.527 -0.010 0.000 0.324 301 F C -0.241 175.539 175.800 -0.034 0.000 1.058 301 F CA -0.701 57.149 58.000 -0.250 0.000 0.944 301 F CB 2.104 40.629 39.000 -0.791 0.000 1.245 301 F HN 0.307 nan 8.300 nan 0.000 0.477 302 T N 4.253 118.870 114.554 0.104 0.000 2.848 302 T HA 0.576 4.919 4.350 -0.011 0.000 0.285 302 T C -0.349 174.439 174.700 0.146 0.000 0.995 302 T CA -0.591 61.539 62.100 0.051 0.000 0.970 302 T CB 1.365 70.240 68.868 0.011 0.000 0.976 302 T HN 0.788 nan 8.240 nan 0.000 0.441 303 I N 0.177 120.863 120.570 0.194 0.000 2.498 303 I HA 0.795 4.958 4.170 -0.011 0.000 0.301 303 I C -0.678 175.552 176.117 0.189 0.000 0.984 303 I CA -0.505 60.920 61.300 0.208 0.000 1.204 303 I CB 1.846 40.021 38.000 0.292 0.000 1.362 303 I HN 0.380 nan 8.210 nan 0.000 0.471 304 T N 6.483 121.141 114.554 0.174 0.000 2.812 304 T HA 0.705 5.048 4.350 -0.011 0.000 0.282 304 T C -0.835 173.975 174.700 0.183 0.000 0.990 304 T CA -0.318 61.821 62.100 0.065 0.000 0.960 304 T CB 1.040 69.919 68.868 0.020 0.000 0.948 304 T HN 0.583 nan 8.240 nan 0.000 0.438 305 F N 1.249 121.175 119.950 -0.039 0.000 2.654 305 F HA 0.775 5.297 4.527 -0.009 0.000 0.308 305 F C -3.344 172.363 175.800 -0.155 0.000 1.108 305 F CA -3.089 54.874 58.000 -0.061 0.000 0.957 305 F CB 0.505 39.536 39.000 0.051 0.000 1.309 305 F HN 0.219 nan 8.300 nan 0.000 0.446 306 P HA 0.213 nan 4.420 nan 0.000 0.274 306 P C 0.455 177.717 177.300 -0.065 0.000 1.231 306 P CA -0.208 62.703 63.100 -0.315 0.000 0.790 306 P CB 1.108 32.425 31.700 -0.639 0.000 0.951 307 T N -2.419 112.080 114.554 -0.092 0.000 3.086 307 T HA 0.284 4.627 4.350 -0.011 0.000 0.250 307 T C 1.271 176.053 174.700 0.137 0.000 1.074 307 T CA 0.369 62.436 62.100 -0.054 0.000 0.988 307 T CB -0.974 67.767 68.868 -0.211 0.000 0.988 307 T HN 0.675 nan 8.240 nan 0.000 0.530 308 G N -0.131 108.715 108.800 0.077 0.000 2.148 308 G HA2 0.191 4.144 3.960 -0.011 0.000 0.254 308 G HA3 0.191 4.144 3.960 -0.011 0.000 0.254 308 G C 0.479 175.317 174.900 -0.103 0.000 0.981 308 G CA -0.217 44.746 45.100 -0.228 0.000 0.670 308 G HN 1.476 nan 8.290 nan 0.000 0.528 309 G N -1.361 107.419 108.800 -0.033 0.000 2.348 309 G HA2 0.570 4.523 3.960 -0.011 0.000 0.296 309 G HA3 0.570 4.523 3.960 -0.011 0.000 0.296 309 G C -1.893 172.994 174.900 -0.021 0.000 1.258 309 G CA 0.283 45.380 45.100 -0.004 0.000 0.868 309 G HN 0.463 nan 8.290 nan 0.000 0.488 310 D N -1.324 119.068 120.400 -0.014 0.000 2.523 310 D HA 0.668 5.301 4.640 -0.011 0.000 0.236 310 D C 0.503 176.789 176.300 -0.023 0.000 1.094 310 D CA 0.826 54.810 54.000 -0.026 0.000 0.942 310 D CB 1.982 42.771 40.800 -0.018 0.000 1.447 310 D HN 1.505 nan 8.370 nan 0.000 0.479 311 G N -0.281 108.500 108.800 -0.032 0.000 2.693 311 G HA2 -0.173 3.780 3.960 -0.011 0.000 0.226 311 G HA3 -0.173 3.780 3.960 -0.011 0.000 0.226 311 G C -0.393 174.486 174.900 -0.035 0.000 1.354 311 G CA -0.565 44.517 45.100 -0.029 0.000 0.873 311 G HN 0.540 nan 8.290 nan 0.000 0.562 312 T N 1.200 115.737 114.554 -0.029 0.000 2.814 312 T HA 0.678 5.021 4.350 -0.011 0.000 0.297 312 T C 0.716 175.403 174.700 -0.022 0.000 0.956 312 T CA 1.349 63.430 62.100 -0.031 0.000 1.123 312 T CB 0.901 69.753 68.868 -0.027 0.000 0.902 312 T HN 2.001 nan 8.240 nan 0.000 0.528 313 A N 4.005 126.809 122.820 -0.028 0.000 2.557 313 A HA 0.725 5.038 4.320 -0.011 0.000 0.292 313 A C -1.362 176.210 177.584 -0.020 0.000 1.139 313 A CA -1.003 51.027 52.037 -0.011 0.000 0.665 313 A CB 1.349 20.350 19.000 0.002 0.000 1.285 313 A HN 0.648 nan 8.150 nan 0.000 0.433 314 N N 0.642 119.343 118.700 0.002 0.000 2.314 314 N HA 0.594 5.327 4.740 -0.011 0.000 0.294 314 N C -0.973 174.551 175.510 0.023 0.000 1.029 314 N CA -0.203 52.847 53.050 -0.000 0.000 0.845 314 N CB 2.044 40.538 38.487 0.012 0.000 1.321 314 N HN 0.792 nan 8.380 nan 0.000 0.481 315 I N -1.034 119.530 120.570 -0.009 0.000 2.607 315 I HA 0.650 4.813 4.170 -0.011 0.000 0.305 315 I C -0.451 175.709 176.117 0.071 0.000 0.995 315 I CA -0.718 60.604 61.300 0.037 0.000 1.148 315 I CB 1.774 39.656 38.000 -0.197 0.000 1.323 315 I HN 0.243 nan 8.210 nan 0.000 0.461 316 R N 2.151 122.742 120.500 0.152 0.000 2.855 316 R HA 0.488 4.821 4.340 -0.011 0.000 0.266 316 R C -0.322 176.072 176.300 0.157 0.000 1.034 316 R CA -0.963 55.209 56.100 0.120 0.000 0.944 316 R CB 1.920 32.277 30.300 0.094 0.000 1.219 316 R HN 0.838 nan 8.270 nan 0.000 0.474 317 S N 0.494 116.260 115.700 0.109 0.000 3.614 317 S HA -0.159 4.305 4.470 -0.011 0.000 0.360 317 S C -0.252 174.425 174.600 0.128 0.000 1.023 317 S CA 0.304 58.563 58.200 0.099 0.000 1.114 317 S CB -1.198 62.052 63.200 0.084 0.000 0.907 317 S HN 0.425 nan 8.310 nan 0.000 0.470 318 L N 2.846 124.147 121.223 0.130 0.000 2.410 318 L HA 0.501 4.835 4.340 -0.011 0.000 0.273 318 L C 0.737 177.653 176.870 0.076 0.000 1.144 318 L CA 1.026 55.946 54.840 0.133 0.000 0.863 318 L CB 0.620 42.742 42.059 0.106 0.000 1.140 318 L HN 0.418 nan 8.230 nan 0.000 0.463 319 T N 2.568 117.152 114.554 0.049 0.000 2.863 319 T HA 0.784 5.127 4.350 -0.011 0.000 0.285 319 T C -0.709 173.977 174.700 -0.023 0.000 1.009 319 T CA -0.781 61.328 62.100 0.016 0.000 0.989 319 T CB 1.583 70.454 68.868 0.006 0.000 1.004 319 T HN 0.347 nan 8.240 nan 0.000 0.455 320 V N 3.031 122.932 119.914 -0.022 0.000 2.638 320 V HA 0.644 4.757 4.120 -0.011 0.000 0.306 320 V C -0.256 175.830 176.094 -0.014 0.000 1.052 320 V CA -0.899 61.371 62.300 -0.051 0.000 0.885 320 V CB 1.910 33.680 31.823 -0.088 0.000 0.999 320 V HN 0.903 nan 8.190 nan 0.000 0.424 321 R N 1.964 122.463 120.500 -0.002 0.000 2.502 321 R HA 0.780 5.113 4.340 -0.011 0.000 0.300 321 R C -0.742 175.594 176.300 0.060 0.000 0.984 321 R CA -0.315 55.809 56.100 0.039 0.000 0.882 321 R CB 2.285 32.599 30.300 0.023 0.000 1.180 321 R HN 0.824 nan 8.270 nan 0.000 0.444 322 T N 0.352 114.973 114.554 0.113 0.000 2.711 322 T HA 0.733 5.076 4.350 -0.011 0.000 0.302 322 T C -1.351 173.405 174.700 0.093 0.000 1.373 322 T CA -0.486 61.697 62.100 0.138 0.000 1.000 322 T CB 1.927 70.923 68.868 0.214 0.000 1.483 322 T HN 0.706 nan 8.240 nan 0.000 0.499 323 G N 0.646 109.465 108.800 0.031 0.000 2.704 323 G HA2 0.714 4.667 3.960 -0.011 0.000 0.293 323 G HA3 0.714 4.667 3.960 -0.011 0.000 0.293 323 G C -1.420 173.259 174.900 -0.368 0.000 1.421 323 G CA -0.619 44.387 45.100 -0.157 0.000 0.870 323 G HN 1.073 nan 8.290 nan 0.000 0.492 324 I N -1.748 118.429 120.570 -0.655 0.000 2.828 324 I HA 0.655 4.819 4.170 -0.011 0.000 0.302 324 I C -1.573 173.898 176.117 -1.077 0.000 1.101 324 I CA -1.199 59.333 61.300 -1.281 0.000 1.031 324 I CB 2.828 40.212 38.000 -1.027 0.000 1.231 324 I HN 0.143 nan 8.210 nan 0.000 0.427 325 D N 3.759 123.312 120.400 -1.412 0.000 2.232 325 D HA 0.385 5.018 4.640 -0.011 0.000 0.242 325 D C 0.201 176.173 176.300 -0.546 0.000 1.093 325 D CA 0.074 53.667 54.000 -0.679 0.000 0.845 325 D CB 2.058 42.652 40.800 -0.342 0.000 1.124 325 D HN 0.805 nan 8.370 nan 0.000 0.467 326 T N 0.000 114.317 114.554 -0.395 0.000 3.816 326 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 326 T CA 0.000 61.909 62.100 -0.319 0.000 1.349 326 T CB 0.000 68.679 68.868 -0.315 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658