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 1xdg_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.806 174.900 -0.157 0.000 0.946 128 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 129 N N 0.063 118.667 118.700 -0.161 0.000 2.498 129 N HA 0.583 5.323 4.740 0.000 0.000 0.287 129 N C -0.712 174.641 175.510 -0.262 0.000 1.097 129 N CA -0.144 52.776 53.050 -0.217 0.000 0.973 129 N CB 2.101 40.491 38.487 -0.163 0.000 1.153 129 N HN 0.294 nan 8.380 nan 0.000 0.472 130 V N 1.577 121.266 119.914 -0.375 0.000 2.487 130 V HA 0.239 4.359 4.120 0.000 0.000 0.298 130 V C -0.699 175.242 176.094 -0.255 0.000 1.028 130 V CA -0.800 61.310 62.300 -0.317 0.000 0.860 130 V CB 1.770 33.328 31.823 -0.443 0.000 0.991 130 V HN 0.473 nan 8.190 nan 0.000 0.427 131 D N 4.435 124.740 120.400 -0.158 0.000 2.392 131 D HA 0.482 5.122 4.640 0.000 0.000 0.228 131 D C -0.573 175.812 176.300 0.142 0.000 1.074 131 D CA 0.062 53.968 54.000 -0.157 0.000 0.838 131 D CB 1.884 42.535 40.800 -0.249 0.000 1.067 131 D HN 0.414 nan 8.370 nan 0.000 0.511 132 L N 2.749 124.024 121.223 0.087 0.000 2.313 132 L HA 0.538 4.878 4.340 0.000 0.000 0.283 132 L C -1.242 175.652 176.870 0.039 0.000 1.013 132 L CA -0.713 54.165 54.840 0.063 0.000 0.816 132 L CB 1.426 43.419 42.059 -0.109 0.000 1.236 132 L HN 0.025 nan 8.230 nan 0.000 0.419 133 V N 5.162 125.066 119.914 -0.015 0.000 2.384 133 V HA 0.365 4.485 4.120 0.000 0.000 0.287 133 V C -0.397 175.630 176.094 -0.112 0.000 1.020 133 V CA -0.370 61.839 62.300 -0.152 0.000 0.850 133 V CB 1.419 33.088 31.823 -0.256 0.000 0.987 133 V HN 0.496 nan 8.190 nan 0.000 0.436 134 F N 5.253 125.249 119.950 0.077 0.000 2.424 134 F HA 0.468 4.995 4.527 0.000 0.000 0.356 134 F C 0.007 175.927 175.800 0.200 0.000 1.110 134 F CA -0.340 57.755 58.000 0.158 0.000 1.161 134 F CB 1.276 40.361 39.000 0.143 0.000 1.115 134 F HN 0.312 nan 8.300 nan 0.000 0.507 135 L N 7.698 129.160 121.223 0.400 0.000 2.295 135 L HA 0.493 4.833 4.340 0.000 0.000 0.281 135 L C -1.049 176.124 176.870 0.504 0.000 1.018 135 L CA -0.777 54.256 54.840 0.320 0.000 0.841 135 L CB -0.032 42.093 42.059 0.109 0.000 1.218 135 L HN 0.394 nan 8.230 nan 0.000 0.424 136 F N 1.540 121.705 119.950 0.359 0.000 2.495 136 F HA 0.553 5.081 4.527 0.000 0.000 0.327 136 F C 0.011 175.839 175.800 0.047 0.000 1.103 136 F CA -1.076 57.068 58.000 0.240 0.000 0.949 136 F CB 0.824 39.878 39.000 0.090 0.000 1.142 136 F HN 0.417 nan 8.300 nan 0.000 0.457 137 D N 2.438 122.807 120.400 -0.052 0.000 2.401 137 D HA 0.185 4.825 4.640 0.000 0.000 0.254 137 D C 0.590 176.826 176.300 -0.107 0.000 1.192 137 D CA 0.346 54.054 54.000 -0.487 0.000 0.885 137 D CB 1.556 42.282 40.800 -0.122 0.000 1.147 137 D HN 0.938 nan 8.370 nan 0.000 0.478 138 G N 2.409 111.065 108.800 -0.239 0.000 3.899 138 G HA2 0.108 4.068 3.960 0.000 0.000 0.293 138 G HA3 0.108 4.068 3.960 0.000 0.000 0.293 138 G C 0.596 175.536 174.900 0.067 0.000 1.054 138 G CA -0.045 45.072 45.100 0.029 0.000 0.846 138 G HN 0.501 nan 8.290 nan 0.000 0.525 139 S N -0.077 115.627 115.700 0.007 0.000 2.596 139 S HA 0.181 4.651 4.470 0.000 0.000 0.260 139 S C 1.935 176.563 174.600 0.047 0.000 1.336 139 S CA 0.152 58.356 58.200 0.007 0.000 0.993 139 S CB 0.695 63.897 63.200 0.004 0.000 0.923 139 S HN 0.373 nan 8.310 nan 0.000 0.567 140 M N 0.761 120.340 119.600 -0.034 0.000 2.460 140 M HA -0.025 4.455 4.480 0.000 0.000 0.263 140 M C 1.808 178.109 176.300 0.002 0.000 1.071 140 M CA 1.540 56.795 55.300 -0.076 0.000 1.096 140 M CB -1.014 31.540 32.600 -0.076 0.000 1.408 140 M HN 0.729 nan 8.290 nan 0.000 0.463 141 S N 1.108 116.850 115.700 0.071 0.000 2.447 141 S HA 0.121 4.591 4.470 0.000 0.000 0.233 141 S C 0.833 175.507 174.600 0.123 0.000 1.006 141 S CA 0.143 58.419 58.200 0.126 0.000 0.957 141 S CB -0.812 62.525 63.200 0.227 0.000 0.773 141 S HN 0.535 nan 8.310 nan 0.000 0.507 142 L N 2.581 123.890 121.223 0.143 0.000 2.331 142 L HA 0.279 4.619 4.340 0.000 0.000 0.278 142 L C 0.511 177.439 176.870 0.096 0.000 1.106 142 L CA -0.522 54.384 54.840 0.110 0.000 0.824 142 L CB 0.647 42.797 42.059 0.152 0.000 1.142 142 L HN 0.204 nan 8.230 nan 0.000 0.443 143 Q N 3.768 123.554 119.800 -0.023 0.000 2.312 143 Q HA 0.186 4.526 4.340 0.000 0.000 0.236 143 Q C -1.597 174.408 176.000 0.009 0.000 0.965 143 Q CA -1.771 54.023 55.803 -0.015 0.000 0.894 143 Q CB 0.632 29.335 28.738 -0.059 0.000 1.225 143 Q HN 0.314 nan 8.270 nan 0.000 0.478 144 P HA -0.220 nan 4.420 nan 0.000 0.215 144 P C 0.787 178.107 177.300 0.032 0.000 1.157 144 P CA 1.742 64.888 63.100 0.077 0.000 0.874 144 P CB 0.087 31.816 31.700 0.050 0.000 0.790 145 D N -0.190 120.192 120.400 -0.031 0.000 2.219 145 D HA -0.177 4.463 4.640 0.000 0.000 0.205 145 D C 1.441 177.653 176.300 -0.148 0.000 0.970 145 D CA 1.061 55.022 54.000 -0.064 0.000 0.851 145 D CB -0.612 40.155 40.800 -0.056 0.000 0.943 145 D HN 0.302 nan 8.370 nan 0.000 0.488 146 E N -0.163 119.873 120.200 -0.275 0.000 2.072 146 E HA -0.102 4.248 4.350 0.000 0.000 0.190 146 E C 1.901 178.276 176.600 -0.376 0.000 0.982 146 E CA 0.525 56.535 56.400 -0.649 0.000 0.803 146 E CB -0.347 28.629 29.700 -1.205 0.000 0.755 146 E HN 0.224 nan 8.360 nan 0.000 0.453 147 F N 2.254 121.998 119.950 -0.343 0.000 2.134 147 F HA -0.226 4.301 4.527 0.000 0.000 0.299 147 F C 2.510 178.191 175.800 -0.200 0.000 1.097 147 F CA 1.737 59.565 58.000 -0.287 0.000 1.264 147 F CB -0.123 38.599 39.000 -0.465 0.000 1.001 147 F HN -0.088 nan 8.300 nan 0.000 0.479 148 Q N 0.816 120.540 119.800 -0.126 0.000 2.084 148 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 148 Q C 2.097 177.977 176.000 -0.201 0.000 0.978 148 Q CA 1.946 57.643 55.803 -0.177 0.000 0.844 148 Q CB -0.240 28.457 28.738 -0.069 0.000 0.898 148 Q HN 0.385 nan 8.270 nan 0.000 0.426 149 K N -0.263 120.052 120.400 -0.142 0.000 2.147 149 K HA -0.094 4.226 4.320 0.000 0.000 0.205 149 K C 2.032 178.582 176.600 -0.084 0.000 1.049 149 K CA 1.342 57.583 56.287 -0.077 0.000 0.936 149 K CB -0.158 32.347 32.500 0.008 0.000 0.722 149 K HN 0.306 nan 8.250 nan 0.000 0.446 150 I N 1.207 121.697 120.570 -0.133 0.000 2.179 150 I HA -0.303 3.867 4.170 0.000 0.000 0.242 150 I C 2.233 178.140 176.117 -0.350 0.000 1.088 150 I CA 1.239 62.434 61.300 -0.175 0.000 1.357 150 I CB -0.313 37.578 38.000 -0.183 0.000 1.051 150 I HN 0.120 nan 8.210 nan 0.000 0.409 151 L N 0.283 121.191 121.223 -0.525 0.000 2.042 151 L HA -0.257 4.083 4.340 0.000 0.000 0.210 151 L C 2.210 178.838 176.870 -0.404 0.000 1.076 151 L CA 1.350 55.846 54.840 -0.574 0.000 0.749 151 L CB -0.745 40.990 42.059 -0.540 0.000 0.893 151 L HN 0.274 nan 8.230 nan 0.000 0.432 152 D N -0.353 119.874 120.400 -0.288 0.000 2.144 152 D HA -0.221 4.419 4.640 0.000 0.000 0.199 152 D C 1.877 178.009 176.300 -0.281 0.000 0.984 152 D CA 1.175 55.029 54.000 -0.242 0.000 0.834 152 D CB -0.205 40.498 40.800 -0.161 0.000 0.955 152 D HN 0.237 nan 8.370 nan 0.000 0.465 153 F N 1.047 120.769 119.950 -0.380 0.000 2.102 153 F HA -0.148 4.379 4.527 0.000 0.000 0.298 153 F C 2.307 177.785 175.800 -0.537 0.000 1.105 153 F CA 1.315 59.066 58.000 -0.415 0.000 1.239 153 F CB -0.253 38.578 39.000 -0.282 0.000 0.991 153 F HN -0.162 nan 8.300 nan 0.000 0.474 154 M N 0.141 119.320 119.600 -0.702 0.000 2.117 154 M HA -0.210 4.270 4.480 0.000 0.000 0.262 154 M C 2.167 177.987 176.300 -0.801 0.000 1.065 154 M CA 1.709 56.340 55.300 -1.116 0.000 1.114 154 M CB -0.501 31.366 32.600 -1.221 0.000 1.361 154 M HN 0.065 nan 8.290 nan 0.000 0.408 155 K N 0.259 120.312 120.400 -0.578 0.000 2.057 155 K HA -0.157 4.163 4.320 0.000 0.000 0.207 155 K C 1.542 177.867 176.600 -0.458 0.000 1.049 155 K CA 1.331 57.360 56.287 -0.430 0.000 0.931 155 K CB -0.221 32.084 32.500 -0.324 0.000 0.714 155 K HN 0.288 nan 8.250 nan 0.000 0.440 156 D N 0.510 120.550 120.400 -0.601 0.000 2.117 156 D HA -0.131 4.509 4.640 0.000 0.000 0.197 156 D C 1.999 177.867 176.300 -0.721 0.000 0.987 156 D CA 0.914 54.453 54.000 -0.769 0.000 0.829 156 D CB -0.253 39.751 40.800 -1.326 0.000 0.961 156 D HN -0.071 nan 8.370 nan 0.000 0.460 157 V N 0.955 120.402 119.914 -0.778 0.000 2.295 157 V HA -0.254 3.866 4.120 0.000 0.000 0.246 157 V C 2.563 178.473 176.094 -0.307 0.000 1.049 157 V CA 1.447 63.497 62.300 -0.417 0.000 1.024 157 V CB -0.409 31.160 31.823 -0.422 0.000 0.648 157 V HN 0.195 nan 8.190 nan 0.000 0.447 158 M N -0.758 118.560 119.600 -0.469 0.000 2.117 158 M HA -0.205 4.275 4.480 0.000 0.000 0.262 158 M C 2.296 178.479 176.300 -0.195 0.000 1.065 158 M CA 1.878 56.849 55.300 -0.549 0.000 1.114 158 M CB -0.441 31.813 32.600 -0.577 0.000 1.361 158 M HN 0.221 nan 8.290 nan 0.000 0.408 159 K N -0.001 120.299 120.400 -0.167 0.000 2.057 159 K HA -0.183 4.137 4.320 0.000 0.000 0.207 159 K C 2.037 178.638 176.600 0.001 0.000 1.049 159 K CA 1.178 57.425 56.287 -0.065 0.000 0.931 159 K CB -0.137 32.310 32.500 -0.088 0.000 0.714 159 K HN -0.024 nan 8.250 nan 0.000 0.440 160 K N 1.293 121.703 120.400 0.017 0.000 2.057 160 K HA -0.069 4.251 4.320 0.000 0.000 0.207 160 K C 1.202 177.838 176.600 0.061 0.000 1.049 160 K CA 1.294 57.629 56.287 0.080 0.000 0.931 160 K CB 0.033 32.643 32.500 0.184 0.000 0.714 160 K HN 0.064 nan 8.250 nan 0.000 0.440 161 L N 1.349 122.611 121.223 0.065 0.000 2.791 161 L HA 0.204 4.544 4.340 0.000 0.000 0.239 161 L C 0.030 177.057 176.870 0.263 0.000 1.203 161 L CA -0.518 54.399 54.840 0.129 0.000 1.002 161 L CB -0.032 42.075 42.059 0.081 0.000 1.295 161 L HN 0.075 nan 8.230 nan 0.000 0.504 162 S N -0.777 115.047 115.700 0.207 0.000 2.576 162 S HA 0.137 4.607 4.470 0.000 0.000 0.276 162 S C 0.916 175.640 174.600 0.207 0.000 1.339 162 S CA -0.472 57.879 58.200 0.252 0.000 1.039 162 S CB 0.739 64.026 63.200 0.145 0.000 0.902 162 S HN 0.505 nan 8.310 nan 0.000 0.516 163 N N -0.473 118.357 118.700 0.217 0.000 2.782 163 N HA -0.161 4.579 4.740 0.000 0.000 0.251 163 N C 0.324 175.936 175.510 0.169 0.000 1.101 163 N CA 1.528 54.672 53.050 0.157 0.000 0.764 163 N CB -2.441 36.105 38.487 0.100 0.000 1.122 163 N HN 1.050 nan 8.380 nan 0.000 0.561 164 T N -4.469 110.227 114.554 0.237 0.000 2.893 164 T HA 0.495 4.845 4.350 0.000 0.000 0.281 164 T C 1.254 176.071 174.700 0.195 0.000 1.027 164 T CA -0.040 62.200 62.100 0.234 0.000 0.953 164 T CB 1.074 70.154 68.868 0.354 0.000 1.434 164 T HN -0.079 nan 8.240 nan 0.000 0.597 165 S N -0.526 115.250 115.700 0.128 0.000 2.603 165 S HA 0.187 4.657 4.470 0.000 0.000 0.220 165 S C -0.287 174.246 174.600 -0.111 0.000 0.967 165 S CA -0.122 58.068 58.200 -0.017 0.000 0.920 165 S CB -0.652 62.478 63.200 -0.118 0.000 0.773 165 S HN 0.549 nan 8.310 nan 0.000 0.529 166 Y N 2.434 122.699 120.300 -0.058 0.000 2.346 166 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 166 Y C 0.926 176.615 175.900 -0.351 0.000 1.178 166 Y CA -0.238 57.699 58.100 -0.273 0.000 1.331 166 Y CB 0.400 38.651 38.460 -0.349 0.000 1.253 166 Y HN 0.092 nan 8.280 nan 0.000 0.529 167 Q N 2.271 121.834 119.800 -0.395 0.000 2.387 167 Q HA 0.598 4.939 4.340 0.000 0.000 0.273 167 Q C -1.645 174.007 176.000 -0.579 0.000 1.089 167 Q CA -0.902 54.728 55.803 -0.287 0.000 0.824 167 Q CB 2.384 31.094 28.738 -0.047 0.000 1.367 167 Q HN 0.569 nan 8.270 nan 0.000 0.443 168 F N 0.002 119.842 119.950 -0.183 0.000 2.588 168 F HA 0.802 5.329 4.527 0.000 0.000 0.314 168 F C -0.224 175.565 175.800 -0.019 0.000 1.069 168 F CA -0.837 57.136 58.000 -0.045 0.000 0.931 168 F CB 2.054 40.941 39.000 -0.189 0.000 1.260 168 F HN 0.560 nan 8.300 nan 0.000 0.465 169 A N 1.058 123.746 122.820 -0.220 0.000 2.515 169 A HA 0.972 5.292 4.320 0.000 0.000 0.296 169 A C -1.725 175.444 177.584 -0.692 0.000 1.094 169 A CA -0.704 50.871 52.037 -0.770 0.000 0.718 169 A CB 1.585 19.807 19.000 -1.297 0.000 1.307 169 A HN 1.175 nan 8.150 nan 0.000 0.408 170 A N 0.492 122.692 122.820 -1.034 0.000 2.398 170 A HA 0.687 5.007 4.320 0.000 0.000 0.301 170 A C -1.327 176.173 177.584 -0.140 0.000 1.041 170 A CA -0.431 51.377 52.037 -0.381 0.000 0.711 170 A CB 1.394 20.208 19.000 -0.309 0.000 1.240 170 A HN 1.364 nan 8.150 nan 0.000 0.420 171 V N 2.855 122.808 119.914 0.065 0.000 2.483 171 V HA 0.395 4.515 4.120 0.000 0.000 0.297 171 V C 0.018 176.010 176.094 -0.169 0.000 1.027 171 V CA -0.477 61.834 62.300 0.018 0.000 0.855 171 V CB 1.556 33.420 31.823 0.068 0.000 0.995 171 V HN 0.994 nan 8.190 nan 0.000 0.424 172 Q N 4.414 123.986 119.800 -0.380 0.000 2.261 172 Q HA 0.619 4.959 4.340 0.000 0.000 0.252 172 Q C -1.311 174.583 176.000 -0.176 0.000 0.915 172 Q CA -0.469 54.851 55.803 -0.805 0.000 0.915 172 Q CB 1.358 29.721 28.738 -0.624 0.000 1.204 172 Q HN 0.729 nan 8.270 nan 0.000 0.421 173 F N 1.057 120.852 119.950 -0.258 0.000 2.576 173 F HA 0.769 5.296 4.527 0.000 0.000 0.313 173 F C -0.521 175.274 175.800 -0.007 0.000 1.078 173 F CA -0.633 57.360 58.000 -0.013 0.000 0.921 173 F CB 1.836 40.905 39.000 0.114 0.000 1.232 173 F HN 0.521 nan 8.300 nan 0.000 0.459 174 S N 1.074 116.782 115.700 0.012 0.000 4.340 174 S HA 0.211 4.681 4.470 0.000 0.000 0.177 174 S C 1.030 175.650 174.600 0.033 0.000 1.243 174 S CA 0.663 58.814 58.200 -0.082 0.000 1.127 174 S CB 0.460 63.587 63.200 -0.121 0.000 2.035 174 S HN 0.784 nan 8.310 nan 0.000 0.741 175 T N 1.225 115.736 114.554 -0.072 0.000 2.851 175 T HA 0.299 4.649 4.350 0.000 0.000 0.262 175 T C 0.918 175.433 174.700 -0.308 0.000 1.043 175 T CA 1.056 63.097 62.100 -0.099 0.000 1.140 175 T CB -0.147 68.660 68.868 -0.102 0.000 0.872 175 T HN 0.299 nan 8.240 nan 0.000 0.446 176 S N -0.980 114.471 115.700 -0.415 0.000 2.786 176 S HA 0.693 5.163 4.470 0.000 0.000 0.307 176 S C -1.751 172.368 174.600 -0.802 0.000 1.121 176 S CA -0.870 56.853 58.200 -0.794 0.000 0.975 176 S CB 0.598 63.535 63.200 -0.439 0.000 1.220 176 S HN 0.334 nan 8.310 nan 0.000 0.550 177 Y N 0.526 120.683 120.300 -0.237 0.000 2.462 177 Y HA 0.616 5.166 4.550 0.000 0.000 0.346 177 Y C -0.054 175.613 175.900 -0.388 0.000 0.976 177 Y CA -0.916 56.953 58.100 -0.384 0.000 1.044 177 Y CB 1.558 39.526 38.460 -0.821 0.000 1.230 177 Y HN 0.385 nan 8.280 nan 0.000 0.455 178 K N 1.511 121.853 120.400 -0.098 0.000 2.565 178 K HA 0.346 4.666 4.320 0.000 0.000 0.249 178 K C -1.375 175.253 176.600 0.047 0.000 0.958 178 K CA -0.522 55.747 56.287 -0.031 0.000 0.806 178 K CB 1.740 34.230 32.500 -0.016 0.000 1.194 178 K HN 0.744 nan 8.250 nan 0.000 0.434 179 T N 4.138 118.765 114.554 0.121 0.000 2.751 179 T HA 0.046 4.396 4.350 0.000 0.000 0.290 179 T C 1.007 175.731 174.700 0.040 0.000 0.919 179 T CA -0.127 62.018 62.100 0.076 0.000 1.136 179 T CB 0.669 69.583 68.868 0.077 0.000 0.875 179 T HN 0.475 nan 8.240 nan 0.000 0.532 180 E N 2.394 122.611 120.200 0.028 0.000 2.158 180 E HA 0.075 4.425 4.350 0.000 0.000 0.191 180 E C 0.335 177.036 176.600 0.169 0.000 0.982 180 E CA 0.751 57.225 56.400 0.123 0.000 0.823 180 E CB 0.182 30.026 29.700 0.239 0.000 0.766 180 E HN 0.794 nan 8.360 nan 0.000 0.468 181 F N 0.065 120.023 119.950 0.013 0.000 2.672 181 F HA 0.369 4.896 4.527 0.000 0.000 0.311 181 F C -1.416 174.324 175.800 -0.100 0.000 1.113 181 F CA -1.651 56.316 58.000 -0.055 0.000 0.996 181 F CB 0.941 39.910 39.000 -0.052 0.000 1.286 181 F HN -0.275 nan 8.300 nan 0.000 0.441 182 D N 1.921 122.331 120.400 0.017 0.000 2.494 182 D HA 0.389 5.029 4.640 0.000 0.000 0.259 182 D C 0.593 176.896 176.300 0.005 0.000 1.109 182 D CA -0.697 53.198 54.000 -0.175 0.000 1.040 182 D CB 0.583 41.310 40.800 -0.121 0.000 1.175 182 D HN 0.457 nan 8.370 nan 0.000 0.584 183 F N -0.213 119.801 119.950 0.107 0.000 2.120 183 F HA -0.207 4.320 4.527 0.000 0.000 0.300 183 F C 2.754 178.677 175.800 0.206 0.000 1.095 183 F CA 1.644 59.745 58.000 0.169 0.000 1.249 183 F CB -0.421 38.621 39.000 0.070 0.000 0.995 183 F HN 0.399 nan 8.300 nan 0.000 0.480 184 S N -0.348 115.525 115.700 0.288 0.000 2.382 184 S HA -0.197 4.273 4.470 0.000 0.000 0.228 184 S C 1.636 176.317 174.600 0.134 0.000 1.027 184 S CA 1.452 59.766 58.200 0.189 0.000 0.991 184 S CB -0.618 62.656 63.200 0.122 0.000 0.823 184 S HN 0.314 nan 8.310 nan 0.000 0.469 185 D N 0.560 121.013 120.400 0.088 0.000 2.117 185 D HA -0.100 4.540 4.640 0.000 0.000 0.197 185 D C 1.653 177.955 176.300 0.003 0.000 0.987 185 D CA 1.403 55.349 54.000 -0.090 0.000 0.829 185 D CB -0.571 40.142 40.800 -0.145 0.000 0.961 185 D HN 0.587 nan 8.370 nan 0.000 0.460 186 Y N 2.141 122.503 120.300 0.104 0.000 2.114 186 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 186 Y C 2.340 178.337 175.900 0.163 0.000 1.143 186 Y CA 1.942 60.122 58.100 0.133 0.000 1.135 186 Y CB -0.468 38.193 38.460 0.336 0.000 0.980 186 Y HN -0.077 nan 8.280 nan 0.000 0.499 187 V N -0.758 119.249 119.914 0.155 0.000 2.490 187 V HA -0.211 3.909 4.120 0.000 0.000 0.250 187 V C 2.235 178.344 176.094 0.024 0.000 1.061 187 V CA 2.275 64.602 62.300 0.045 0.000 1.064 187 V CB -0.836 31.082 31.823 0.157 0.000 0.670 187 V HN 0.401 nan 8.190 nan 0.000 0.461 188 K N -1.320 119.137 120.400 0.094 0.000 2.025 188 K HA -0.120 4.200 4.320 0.000 0.000 0.207 188 K C 1.862 178.644 176.600 0.303 0.000 1.049 188 K CA 2.132 58.532 56.287 0.188 0.000 0.933 188 K CB -0.188 32.454 32.500 0.237 0.000 0.714 188 K HN 0.652 nan 8.250 nan 0.000 0.438 189 W N 0.305 121.548 121.300 -0.096 0.000 2.683 189 W HA 0.221 4.881 4.660 0.000 0.000 0.267 189 W C 0.344 176.749 176.519 -0.190 0.000 1.243 189 W CA -0.195 57.081 57.345 -0.116 0.000 1.380 189 W CB 0.051 29.455 29.460 -0.094 0.000 1.063 189 W HN 0.019 nan 8.180 nan 0.000 0.599 190 K N 0.614 120.947 120.400 -0.112 0.000 3.020 190 K HA -0.252 4.068 4.320 0.000 0.000 0.266 190 K C -0.573 175.944 176.600 -0.140 0.000 1.067 190 K CA 1.254 57.344 56.287 -0.328 0.000 0.780 190 K CB -1.161 31.194 32.500 -0.242 0.000 1.220 190 K HN 0.046 nan 8.250 nan 0.000 0.483 191 D N -0.818 119.551 120.400 -0.052 0.000 2.420 191 D HA 0.225 4.865 4.640 0.000 0.000 0.255 191 D C -1.967 174.300 176.300 -0.055 0.000 1.185 191 D CA -2.519 51.461 54.000 -0.034 0.000 0.904 191 D CB 1.528 42.323 40.800 -0.009 0.000 1.102 191 D HN -0.232 nan 8.370 nan 0.000 0.534 192 P HA -0.088 nan 4.420 nan 0.000 0.216 192 P C 0.788 178.006 177.300 -0.136 0.000 1.150 192 P CA 0.825 63.838 63.100 -0.144 0.000 0.837 192 P CB 0.474 32.085 31.700 -0.148 0.000 0.786 193 D N -0.586 119.752 120.400 -0.104 0.000 2.117 193 D HA -0.114 4.526 4.640 0.000 0.000 0.197 193 D C 1.991 178.251 176.300 -0.066 0.000 0.987 193 D CA 1.593 55.536 54.000 -0.096 0.000 0.829 193 D CB -0.631 40.117 40.800 -0.085 0.000 0.961 193 D HN 0.087 nan 8.370 nan 0.000 0.460 194 A N 0.816 123.626 122.820 -0.017 0.000 1.930 194 A HA -0.073 4.247 4.320 0.000 0.000 0.217 194 A C 2.396 180.065 177.584 0.141 0.000 1.175 194 A CA 0.695 52.779 52.037 0.077 0.000 0.627 194 A CB -0.725 18.353 19.000 0.131 0.000 0.815 194 A HN 0.169 nan 8.150 nan 0.000 0.443 195 L N -1.088 120.156 121.223 0.035 0.000 2.201 195 L HA -0.042 4.298 4.340 0.000 0.000 0.212 195 L C 1.688 178.564 176.870 0.010 0.000 1.105 195 L CA 0.817 55.594 54.840 -0.104 0.000 0.775 195 L CB -0.159 41.540 42.059 -0.601 0.000 0.913 195 L HN 0.337 nan 8.230 nan 0.000 0.440 196 L N -1.147 120.072 121.223 -0.007 0.000 2.808 196 L HA 0.062 4.402 4.340 0.000 0.000 0.246 196 L C 2.024 178.876 176.870 -0.031 0.000 1.153 196 L CA -0.056 54.804 54.840 0.033 0.000 0.956 196 L CB 0.085 42.118 42.059 -0.044 0.000 1.270 196 L HN 0.108 nan 8.230 nan 0.000 0.528 197 K N 0.116 120.459 120.400 -0.095 0.000 2.097 197 K HA -0.140 4.180 4.320 0.000 0.000 0.206 197 K C 0.890 177.261 176.600 -0.382 0.000 1.049 197 K CA 1.172 57.292 56.287 -0.279 0.000 0.933 197 K CB 0.168 32.422 32.500 -0.409 0.000 0.717 197 K HN 0.394 nan 8.250 nan 0.000 0.442 198 H N 0.123 119.255 119.070 0.102 0.000 2.490 198 H HA 0.167 4.723 4.556 0.000 0.000 0.285 198 H C -0.713 174.695 175.328 0.133 0.000 1.127 198 H CA -0.381 55.731 56.048 0.107 0.000 0.993 198 H CB 0.109 29.931 29.762 0.102 0.000 1.653 198 H HN -0.099 nan 8.280 nan 0.000 0.557 199 V N 1.757 121.797 119.914 0.210 0.000 2.614 199 V HA 0.023 4.143 4.120 0.000 0.000 0.291 199 V C 0.535 176.800 176.094 0.285 0.000 1.049 199 V CA -0.065 62.399 62.300 0.273 0.000 1.038 199 V CB 1.345 33.354 31.823 0.310 0.000 0.980 199 V HN 0.214 nan 8.190 nan 0.000 0.481 200 K N 3.464 124.015 120.400 0.251 0.000 2.358 200 K HA 0.299 4.619 4.320 0.000 0.000 0.260 200 K C -0.176 176.505 176.600 0.135 0.000 0.956 200 K CA -0.470 55.922 56.287 0.176 0.000 0.834 200 K CB 0.568 33.131 32.500 0.106 0.000 1.102 200 K HN 0.804 nan 8.250 nan 0.000 0.431 201 H N 5.076 124.050 119.070 -0.161 0.000 3.145 201 H HA -0.038 4.518 4.556 0.000 0.000 0.288 201 H C 0.887 176.011 175.328 -0.340 0.000 0.969 201 H CA 0.104 55.778 56.048 -0.623 0.000 1.444 201 H CB 0.670 29.879 29.762 -0.922 0.000 1.500 201 H HN 0.673 nan 8.280 nan 0.000 0.552 202 M N 4.449 124.025 119.600 -0.041 0.000 2.132 202 M HA -0.125 4.355 4.480 0.000 0.000 0.263 202 M C 1.075 177.238 176.300 -0.228 0.000 1.065 202 M CA 1.170 56.404 55.300 -0.111 0.000 1.122 202 M CB 0.115 32.664 32.600 -0.085 0.000 1.365 202 M HN 0.757 nan 8.290 nan 0.000 0.411 203 L N 0.174 121.184 121.223 -0.355 0.000 3.598 203 L HA -0.260 4.080 4.340 0.000 0.000 0.422 203 L C -0.156 176.592 176.870 -0.203 0.000 1.262 203 L CA -0.267 54.330 54.840 -0.404 0.000 0.889 203 L CB -2.081 39.695 42.059 -0.471 0.000 1.857 203 L HN 0.320 nan 8.230 nan 0.000 0.858 204 L N -1.871 119.269 121.223 -0.138 0.000 2.845 204 L HA 0.545 4.885 4.340 0.000 0.000 0.223 204 L C 0.903 177.739 176.870 -0.057 0.000 1.981 204 L CA -0.983 53.801 54.840 -0.093 0.000 2.671 204 L CB 0.219 42.224 42.059 -0.090 0.000 2.610 204 L HN -0.016 nan 8.230 nan 0.000 0.629 205 L N -0.912 120.291 121.223 -0.034 0.000 3.011 205 L HA 0.394 4.734 4.340 0.000 0.000 0.185 205 L C -0.254 176.637 176.870 0.035 0.000 1.457 205 L CA -0.250 54.594 54.840 0.008 0.000 1.482 205 L CB 0.462 42.537 42.059 0.027 0.000 2.432 205 L HN 0.421 nan 8.230 nan 0.000 0.546 206 T N 0.333 114.956 114.554 0.115 0.000 3.542 206 T HA 0.210 4.560 4.350 0.000 0.000 0.276 206 T C -0.426 174.491 174.700 0.362 0.000 1.412 206 T CA -0.479 61.753 62.100 0.221 0.000 1.664 206 T CB -0.334 68.649 68.868 0.192 0.000 0.863 206 T HN 0.265 nan 8.240 nan 0.000 0.661 207 N N 1.909 120.854 118.700 0.407 0.000 2.895 207 N HA 0.120 4.860 4.740 0.000 0.000 0.277 207 N C 1.268 176.973 175.510 0.325 0.000 1.185 207 N CA -0.015 53.268 53.050 0.388 0.000 1.106 207 N CB 0.879 39.576 38.487 0.350 0.000 1.422 207 N HN 0.359 nan 8.380 nan 0.000 0.521 208 T N -0.202 114.434 114.554 0.136 0.000 2.777 208 T HA -0.043 4.307 4.350 0.000 0.000 0.266 208 T C 1.515 175.971 174.700 -0.406 0.000 1.040 208 T CA 1.007 62.857 62.100 -0.417 0.000 1.141 208 T CB -0.175 68.318 68.868 -0.624 0.000 0.868 208 T HN 0.329 nan 8.240 nan 0.000 0.444 209 F N 1.717 121.642 119.950 -0.042 0.000 2.075 209 F HA 0.053 4.580 4.527 0.000 0.000 0.297 209 F C 2.800 178.561 175.800 -0.065 0.000 1.113 209 F CA 1.189 59.209 58.000 0.033 0.000 1.218 209 F CB -1.082 37.998 39.000 0.134 0.000 0.984 209 F HN 0.224 nan 8.300 nan 0.000 0.472 210 G N -0.512 108.390 108.800 0.171 0.000 2.442 210 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 210 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 210 G C 1.872 176.446 174.900 -0.543 0.000 1.141 210 G CA 0.905 46.023 45.100 0.032 0.000 0.763 210 G HN 0.475 nan 8.290 nan 0.000 0.554 211 A N 0.933 123.293 122.820 -0.767 0.000 1.883 211 A HA -0.021 4.299 4.320 0.000 0.000 0.217 211 A C 2.411 179.678 177.584 -0.527 0.000 1.186 211 A CA 1.466 52.898 52.037 -1.008 0.000 0.624 211 A CB -0.411 17.954 19.000 -1.058 0.000 0.822 211 A HN 0.384 nan 8.150 nan 0.000 0.444 212 I N -0.339 119.986 120.570 -0.407 0.000 2.286 212 I HA -0.282 3.888 4.170 0.000 0.000 0.248 212 I C 2.219 178.273 176.117 -0.104 0.000 1.115 212 I CA 1.730 62.896 61.300 -0.224 0.000 1.392 212 I CB -0.557 37.322 38.000 -0.201 0.000 1.065 212 I HN 0.416 nan 8.210 nan 0.000 0.418 213 N N -0.091 118.559 118.700 -0.083 0.000 2.142 213 N HA -0.231 4.509 4.740 0.000 0.000 0.186 213 N C 1.882 177.382 175.510 -0.018 0.000 1.023 213 N CA 0.998 54.038 53.050 -0.017 0.000 0.852 213 N CB -0.266 38.237 38.487 0.027 0.000 0.998 213 N HN 0.296 nan 8.380 nan 0.000 0.424 214 Y N 1.525 121.699 120.300 -0.209 0.000 2.097 214 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 214 Y C 2.048 177.882 175.900 -0.110 0.000 1.152 214 Y CA 1.290 59.284 58.100 -0.177 0.000 1.136 214 Y CB -0.547 37.701 38.460 -0.353 0.000 0.975 214 Y HN -0.166 nan 8.280 nan 0.000 0.498 215 V N 0.577 120.436 119.914 -0.090 0.000 2.287 215 V HA -0.353 3.767 4.120 0.000 0.000 0.248 215 V C 2.698 178.789 176.094 -0.005 0.000 1.053 215 V CA 1.948 64.178 62.300 -0.117 0.000 1.027 215 V CB -1.639 30.170 31.823 -0.022 0.000 0.646 215 V HN 0.597 nan 8.190 nan 0.000 0.447 216 A N 0.364 123.215 122.820 0.052 0.000 1.972 216 A HA -0.211 4.109 4.320 0.000 0.000 0.219 216 A C 2.422 180.042 177.584 0.060 0.000 1.169 216 A CA 2.560 54.664 52.037 0.112 0.000 0.635 216 A CB -0.676 18.347 19.000 0.038 0.000 0.810 216 A HN 0.658 nan 8.150 nan 0.000 0.446 217 T N -4.504 110.033 114.554 -0.028 0.000 3.023 217 T HA 0.130 4.480 4.350 0.000 0.000 0.249 217 T C 1.355 175.998 174.700 -0.094 0.000 1.050 217 T CA 0.839 62.916 62.100 -0.039 0.000 1.088 217 T CB 0.133 68.984 68.868 -0.028 0.000 0.946 217 T HN 0.335 nan 8.240 nan 0.000 0.480 218 E N 0.791 120.843 120.200 -0.247 0.000 2.330 218 E HA 0.238 4.588 4.350 0.000 0.000 0.200 218 E C 2.221 178.648 176.600 -0.289 0.000 0.922 218 E CA 0.407 56.610 56.400 -0.328 0.000 0.935 218 E CB 0.250 29.546 29.700 -0.672 0.000 0.917 218 E HN 0.397 nan 8.360 nan 0.000 0.491 219 V N 0.390 120.113 119.914 -0.318 0.000 2.426 219 V HA 0.013 4.133 4.120 0.000 0.000 0.242 219 V C 1.117 177.128 176.094 -0.138 0.000 1.036 219 V CA 0.741 62.860 62.300 -0.300 0.000 1.044 219 V CB -0.328 31.229 31.823 -0.444 0.000 0.688 219 V HN 0.075 nan 8.190 nan 0.000 0.462 220 F N 2.520 122.491 119.950 0.035 0.000 2.651 220 F HA 0.257 4.784 4.527 0.000 0.000 0.369 220 F C 0.992 176.820 175.800 0.047 0.000 1.187 220 F CA 0.210 58.278 58.000 0.113 0.000 1.335 220 F CB -0.362 38.667 39.000 0.048 0.000 1.707 220 F HN -0.004 nan 8.300 nan 0.000 0.637 221 R N 0.557 121.167 120.500 0.184 0.000 2.670 221 R HA 0.196 4.536 4.340 0.000 0.000 0.289 221 R C 0.977 177.340 176.300 0.105 0.000 0.965 221 R CA -0.693 55.471 56.100 0.108 0.000 0.899 221 R CB 1.637 31.969 30.300 0.053 0.000 1.173 221 R HN 0.400 nan 8.270 nan 0.000 0.456 222 E N 1.772 122.013 120.200 0.068 0.000 2.118 222 E HA -0.223 4.127 4.350 0.000 0.000 0.195 222 E C 1.326 177.961 176.600 0.057 0.000 0.992 222 E CA 1.564 57.994 56.400 0.050 0.000 0.804 222 E CB 0.351 30.068 29.700 0.028 0.000 0.741 222 E HN 0.551 nan 8.360 nan 0.000 0.458 223 E N 0.558 120.789 120.200 0.052 0.000 2.268 223 E HA -0.168 4.182 4.350 0.000 0.000 0.195 223 E C 1.713 178.351 176.600 0.064 0.000 0.995 223 E CA 0.756 57.185 56.400 0.049 0.000 0.836 223 E CB -0.185 29.537 29.700 0.037 0.000 0.763 223 E HN 0.349 nan 8.360 nan 0.000 0.491 224 L N 0.194 121.467 121.223 0.084 0.000 2.653 224 L HA 0.281 4.621 4.340 0.000 0.000 0.231 224 L C 1.154 178.140 176.870 0.193 0.000 1.153 224 L CA 0.375 55.278 54.840 0.104 0.000 0.933 224 L CB 0.037 42.137 42.059 0.068 0.000 1.175 224 L HN 0.369 nan 8.230 nan 0.000 0.473 225 G N 0.074 108.975 108.800 0.170 0.000 2.176 225 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 225 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 225 G C 0.476 175.433 174.900 0.095 0.000 0.986 225 G CA -0.062 45.146 45.100 0.180 0.000 0.643 225 G HN 0.471 nan 8.290 nan 0.000 0.522 226 A N 0.248 123.119 122.820 0.085 0.000 2.498 226 A HA 0.641 4.961 4.320 0.000 0.000 0.239 226 A C 0.740 178.249 177.584 -0.124 0.000 1.068 226 A CA 0.433 52.373 52.037 -0.162 0.000 0.766 226 A CB 0.195 19.231 19.000 0.060 0.000 1.003 226 A HN 0.536 nan 8.150 nan 0.000 0.497 227 R N 2.708 123.090 120.500 -0.196 0.000 2.294 227 R HA 0.316 4.656 4.340 0.000 0.000 0.319 227 R C -1.992 174.252 176.300 -0.094 0.000 0.984 227 R CA -1.654 54.373 56.100 -0.122 0.000 0.861 227 R CB 0.994 31.212 30.300 -0.138 0.000 1.104 227 R HN 0.479 nan 8.270 nan 0.000 0.451 228 P HA -0.218 nan 4.420 nan 0.000 0.216 228 P C 0.420 177.680 177.300 -0.068 0.000 1.150 228 P CA 1.286 64.353 63.100 -0.054 0.000 0.837 228 P CB 0.181 31.858 31.700 -0.038 0.000 0.786 229 D N -0.918 119.440 120.400 -0.070 0.000 2.347 229 D HA 0.015 4.655 4.640 0.000 0.000 0.215 229 D C 0.761 177.006 176.300 -0.092 0.000 0.976 229 D CA 0.104 54.060 54.000 -0.073 0.000 0.884 229 D CB -0.313 40.448 40.800 -0.064 0.000 0.915 229 D HN 0.065 nan 8.370 nan 0.000 0.526 230 A N 0.893 123.645 122.820 -0.113 0.000 2.366 230 A HA 0.352 4.673 4.320 0.000 0.000 0.249 230 A C 0.342 177.847 177.584 -0.132 0.000 1.084 230 A CA -0.196 51.759 52.037 -0.136 0.000 0.794 230 A CB 0.375 19.272 19.000 -0.172 0.000 1.034 230 A HN 0.084 nan 8.150 nan 0.000 0.491 231 T N 2.312 116.789 114.554 -0.128 0.000 2.832 231 T HA 0.279 4.630 4.350 0.000 0.000 0.296 231 T C 0.017 174.648 174.700 -0.114 0.000 0.968 231 T CA 0.052 62.084 62.100 -0.113 0.000 1.107 231 T CB 0.288 69.107 68.868 -0.082 0.000 0.916 231 T HN 0.512 nan 8.240 nan 0.000 0.517 232 K N 2.596 122.892 120.400 -0.173 0.000 2.248 232 K HA 0.566 4.886 4.320 0.000 0.000 0.281 232 K C -0.900 175.649 176.600 -0.085 0.000 1.054 232 K CA -0.593 55.546 56.287 -0.247 0.000 0.903 232 K CB 1.231 33.274 32.500 -0.762 0.000 1.077 232 K HN 0.275 nan 8.250 nan 0.000 0.474 233 V N 4.168 124.158 119.914 0.127 0.000 2.656 233 V HA 0.408 4.528 4.120 0.000 0.000 0.307 233 V C -1.102 175.152 176.094 0.267 0.000 1.051 233 V CA -1.065 61.343 62.300 0.180 0.000 0.893 233 V CB 1.790 33.726 31.823 0.189 0.000 0.999 233 V HN 0.538 nan 8.190 nan 0.000 0.426 234 L N 5.773 127.132 121.223 0.227 0.000 2.381 234 L HA 0.702 5.042 4.340 0.000 0.000 0.274 234 L C -0.935 176.058 176.870 0.206 0.000 0.988 234 L CA -0.021 54.941 54.840 0.203 0.000 0.824 234 L CB 1.528 43.700 42.059 0.188 0.000 1.263 234 L HN 0.586 nan 8.230 nan 0.000 0.410 235 I N 6.425 127.095 120.570 0.166 0.000 2.354 235 I HA 0.404 4.574 4.170 0.000 0.000 0.286 235 I C -0.557 175.726 176.117 0.277 0.000 1.007 235 I CA -0.317 61.132 61.300 0.249 0.000 1.167 235 I CB 1.356 39.497 38.000 0.235 0.000 1.320 235 I HN 0.490 nan 8.210 nan 0.000 0.458 236 I N 7.314 128.022 120.570 0.231 0.000 2.331 236 I HA 0.403 4.573 4.170 0.000 0.000 0.292 236 I C -0.278 175.975 176.117 0.227 0.000 0.998 236 I CA -0.338 61.081 61.300 0.199 0.000 1.267 236 I CB 1.058 39.089 38.000 0.052 0.000 1.386 236 I HN 0.375 nan 8.210 nan 0.000 0.476 237 I N 5.442 126.190 120.570 0.296 0.000 2.389 237 I HA 0.457 4.627 4.170 0.000 0.000 0.288 237 I C -0.097 176.179 176.117 0.264 0.000 0.999 237 I CA -0.203 61.236 61.300 0.233 0.000 1.129 237 I CB 1.978 40.122 38.000 0.240 0.000 1.288 237 I HN 0.518 nan 8.210 nan 0.000 0.444 238 T N 2.874 117.545 114.554 0.195 0.000 2.889 238 T HA 0.239 4.589 4.350 0.000 0.000 0.315 238 T C -0.720 174.164 174.700 0.306 0.000 1.291 238 T CA -0.563 61.692 62.100 0.258 0.000 1.028 238 T CB 1.496 70.553 68.868 0.315 0.000 1.235 238 T HN 0.757 nan 8.240 nan 0.000 0.491 239 D N 1.153 121.794 120.400 0.401 0.000 2.462 239 D HA 0.407 5.047 4.640 0.000 0.000 0.221 239 D C 0.564 177.197 176.300 0.555 0.000 1.173 239 D CA -0.181 54.132 54.000 0.522 0.000 0.831 239 D CB 0.284 41.374 40.800 0.483 0.000 1.001 239 D HN 0.807 nan 8.370 nan 0.000 0.499 240 G N -0.579 108.544 108.800 0.538 0.000 2.550 240 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 240 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 240 G C -1.345 173.752 174.900 0.328 0.000 1.402 240 G CA -0.890 44.342 45.100 0.221 0.000 0.784 240 G HN 0.018 nan 8.290 nan 0.000 0.482 241 E N -0.213 120.075 120.200 0.147 0.000 2.390 241 E HA 0.470 4.821 4.350 0.000 0.000 0.261 241 E C 0.660 177.419 176.600 0.264 0.000 1.076 241 E CA -0.058 56.489 56.400 0.245 0.000 0.905 241 E CB 1.348 31.133 29.700 0.142 0.000 0.984 241 E HN 0.705 nan 8.360 nan 0.000 0.427 242 A N 1.348 124.382 122.820 0.357 0.000 2.498 242 A HA 0.071 4.391 4.320 0.000 0.000 0.239 242 A C 0.897 178.660 177.584 0.297 0.000 1.068 242 A CA 0.034 52.289 52.037 0.364 0.000 0.766 242 A CB 0.035 19.364 19.000 0.548 0.000 1.003 242 A HN 0.721 nan 8.150 nan 0.000 0.497 243 T N -1.322 113.386 114.554 0.257 0.000 3.145 243 T HA 0.306 4.656 4.350 0.000 0.000 0.255 243 T C -0.003 174.806 174.700 0.182 0.000 1.039 243 T CA 0.280 62.488 62.100 0.180 0.000 0.928 243 T CB -0.554 68.392 68.868 0.130 0.000 1.029 243 T HN 0.803 nan 8.240 nan 0.000 0.554 244 D N 0.794 121.353 120.400 0.265 0.000 2.837 244 D HA 0.657 5.297 4.640 0.000 0.000 0.294 244 D C -0.683 175.692 176.300 0.126 0.000 1.158 244 D CA -0.668 53.450 54.000 0.197 0.000 1.073 244 D CB 1.250 42.187 40.800 0.229 0.000 1.419 244 D HN 0.280 nan 8.370 nan 0.000 0.584 245 S N -2.885 112.712 115.700 -0.171 0.000 2.615 245 S HA 0.866 5.336 4.470 0.000 0.000 0.269 245 S C 0.031 174.156 174.600 -0.793 0.000 1.161 245 S CA -0.159 57.571 58.200 -0.784 0.000 0.817 245 S CB 1.708 64.675 63.200 -0.388 0.000 1.131 245 S HN 1.558 nan 8.310 nan 0.000 0.467 246 G N 0.907 109.116 108.800 -0.985 0.000 2.373 246 G HA2 0.354 4.315 3.960 0.000 0.000 0.250 246 G HA3 0.354 4.315 3.960 0.000 0.000 0.250 246 G C -1.768 172.996 174.900 -0.228 0.000 1.304 246 G CA -0.187 44.674 45.100 -0.399 0.000 0.948 246 G HN 1.562 nan 8.290 nan 0.000 0.474 247 N N -1.338 117.393 118.700 0.052 0.000 2.405 247 N HA 0.680 5.420 4.740 0.000 0.000 0.285 247 N C 0.100 175.755 175.510 0.241 0.000 1.262 247 N CA -0.602 52.547 53.050 0.164 0.000 0.773 247 N CB 2.116 40.645 38.487 0.069 0.000 1.490 247 N HN 1.156 nan 8.380 nan 0.000 0.486 248 I N -3.388 117.303 120.570 0.202 0.000 3.424 248 I HA 0.452 4.622 4.170 0.000 0.000 0.339 248 I C -0.515 175.640 176.117 0.063 0.000 1.549 248 I CA -0.520 60.863 61.300 0.138 0.000 1.049 248 I CB 0.375 38.457 38.000 0.137 0.000 1.439 248 I HN 0.303 nan 8.210 nan 0.000 0.500 249 D N 2.606 123.037 120.400 0.051 0.000 2.218 249 D HA -0.134 4.506 4.640 0.000 0.000 0.204 249 D C 2.252 178.554 176.300 0.003 0.000 0.976 249 D CA 1.566 55.577 54.000 0.018 0.000 0.853 249 D CB 0.314 41.122 40.800 0.015 0.000 0.939 249 D HN 0.640 nan 8.370 nan 0.000 0.481 250 A N 0.676 123.503 122.820 0.012 0.000 2.015 250 A HA 0.052 4.372 4.320 0.000 0.000 0.219 250 A C 2.064 179.635 177.584 -0.020 0.000 1.163 250 A CA 1.570 53.606 52.037 -0.002 0.000 0.646 250 A CB -0.162 18.844 19.000 0.010 0.000 0.806 250 A HN 0.212 nan 8.150 nan 0.000 0.448 251 A N -0.996 121.813 122.820 -0.018 0.000 2.423 251 A HA 0.284 4.604 4.320 0.000 0.000 0.246 251 A C 1.593 179.135 177.584 -0.069 0.000 1.278 251 A CA 0.229 52.240 52.037 -0.042 0.000 0.903 251 A CB -0.192 18.796 19.000 -0.020 0.000 0.997 251 A HN 0.452 nan 8.150 nan 0.000 0.510 252 K N 1.073 121.436 120.400 -0.062 0.000 2.103 252 K HA -0.178 4.142 4.320 0.000 0.000 0.207 252 K C 1.135 177.671 176.600 -0.106 0.000 1.048 252 K CA 1.590 57.831 56.287 -0.076 0.000 0.930 252 K CB -0.123 32.342 32.500 -0.058 0.000 0.716 252 K HN 0.724 nan 8.250 nan 0.000 0.444 253 D N 0.523 120.853 120.400 -0.116 0.000 2.371 253 D HA -0.089 4.551 4.640 0.000 0.000 0.221 253 D C 0.590 176.780 176.300 -0.184 0.000 0.986 253 D CA 0.480 54.396 54.000 -0.140 0.000 0.899 253 D CB -0.171 40.544 40.800 -0.142 0.000 0.902 253 D HN 0.170 nan 8.370 nan 0.000 0.530 254 I N 0.976 121.432 120.570 -0.190 0.000 2.353 254 I HA 0.224 4.394 4.170 0.000 0.000 0.293 254 I C 0.416 176.436 176.117 -0.162 0.000 0.992 254 I CA -1.032 60.141 61.300 -0.212 0.000 1.268 254 I CB 1.876 39.750 38.000 -0.210 0.000 1.387 254 I HN -0.292 nan 8.210 nan 0.000 0.478 255 I N 6.519 127.008 120.570 -0.135 0.000 2.471 255 I HA 0.182 4.352 4.170 0.000 0.000 0.286 255 I C 0.276 176.344 176.117 -0.082 0.000 1.079 255 I CA 0.144 61.350 61.300 -0.157 0.000 1.398 255 I CB 0.201 38.178 38.000 -0.039 0.000 1.403 255 I HN 0.472 nan 8.210 nan 0.000 0.530 256 R N 5.692 126.062 120.500 -0.217 0.000 2.439 256 R HA 0.482 4.822 4.340 0.000 0.000 0.310 256 R C -1.505 174.752 176.300 -0.071 0.000 0.955 256 R CA -0.683 55.375 56.100 -0.071 0.000 0.853 256 R CB 1.539 31.793 30.300 -0.076 0.000 1.171 256 R HN 0.404 nan 8.270 nan 0.000 0.449 257 Y N 2.579 122.981 120.300 0.170 0.000 2.387 257 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 257 Y C 0.019 176.005 175.900 0.143 0.000 1.067 257 Y CA -0.744 57.492 58.100 0.228 0.000 1.114 257 Y CB 1.639 40.234 38.460 0.226 0.000 1.208 257 Y HN 0.439 nan 8.280 nan 0.000 0.458 258 I N 4.346 125.070 120.570 0.257 0.000 2.545 258 I HA 0.522 4.692 4.170 0.000 0.000 0.292 258 I C -1.486 174.691 176.117 0.100 0.000 1.040 258 I CA -0.688 60.706 61.300 0.157 0.000 1.068 258 I CB 1.135 39.206 38.000 0.119 0.000 1.251 258 I HN 0.525 nan 8.210 nan 0.000 0.424 259 I N 7.380 127.984 120.570 0.056 0.000 2.390 259 I HA 0.402 4.572 4.170 0.000 0.000 0.283 259 I C 0.382 176.419 176.117 -0.134 0.000 1.016 259 I CA -0.440 60.836 61.300 -0.040 0.000 1.151 259 I CB 1.472 39.444 38.000 -0.046 0.000 1.293 259 I HN 0.649 nan 8.210 nan 0.000 0.458 260 G N 7.619 116.244 108.800 -0.291 0.000 2.322 260 G HA2 0.723 4.683 3.960 0.000 0.000 0.309 260 G HA3 0.723 4.683 3.960 0.000 0.000 0.309 260 G C -0.525 174.130 174.900 -0.407 0.000 1.121 260 G CA -0.326 44.416 45.100 -0.597 0.000 0.886 260 G HN 0.496 nan 8.290 nan 0.000 0.447 261 I N 1.562 122.019 120.570 -0.188 0.000 2.569 261 I HA 0.771 4.941 4.170 0.000 0.000 0.296 261 I C 0.689 176.788 176.117 -0.029 0.000 1.028 261 I CA -0.464 60.675 61.300 -0.268 0.000 1.082 261 I CB 2.013 39.541 38.000 -0.788 0.000 1.264 261 I HN 0.934 nan 8.210 nan 0.000 0.429 262 G N 4.471 113.224 108.800 -0.079 0.000 2.631 262 G HA2 -0.199 3.761 3.960 0.000 0.000 0.504 262 G HA3 -0.199 3.761 3.960 0.000 0.000 0.504 262 G C 0.285 175.204 174.900 0.033 0.000 1.306 262 G CA -0.049 45.047 45.100 -0.007 0.000 0.897 262 G HN 0.925 nan 8.290 nan 0.000 0.520 263 K N -1.045 119.305 120.400 -0.082 0.000 2.113 263 K HA -0.156 4.164 4.320 0.000 0.000 0.208 263 K C 1.698 178.253 176.600 -0.075 0.000 1.047 263 K CA 2.337 58.569 56.287 -0.092 0.000 0.928 263 K CB -0.379 32.036 32.500 -0.142 0.000 0.716 263 K HN 0.737 nan 8.250 nan 0.000 0.446 264 H N -0.982 118.022 119.070 -0.111 0.000 2.568 264 H HA 0.022 4.578 4.556 0.000 0.000 0.275 264 H C -0.014 174.933 175.328 -0.636 0.000 1.028 264 H CA 0.273 56.105 56.048 -0.361 0.000 1.173 264 H CB -0.139 29.342 29.762 -0.468 0.000 1.335 264 H HN 0.216 nan 8.280 nan 0.000 0.614 265 F N -0.431 119.592 119.950 0.122 0.000 2.814 265 F HA 0.161 4.688 4.527 0.000 0.000 0.326 265 F C 1.279 177.114 175.800 0.059 0.000 1.159 265 F CA -0.280 57.773 58.000 0.089 0.000 1.234 265 F CB 0.642 39.686 39.000 0.072 0.000 1.016 265 F HN 0.046 nan 8.300 nan 0.000 0.510 266 Q N 0.163 120.051 119.800 0.148 0.000 2.079 266 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 266 Q C 1.079 177.138 176.000 0.097 0.000 0.974 266 Q CA 1.373 57.238 55.803 0.103 0.000 0.840 266 Q CB -0.127 28.650 28.738 0.064 0.000 0.898 266 Q HN 0.358 nan 8.270 nan 0.000 0.430 267 T N -1.516 113.093 114.554 0.091 0.000 2.832 267 T HA 0.173 4.523 4.350 0.000 0.000 0.296 267 T C 0.639 175.396 174.700 0.095 0.000 0.968 267 T CA -0.581 61.564 62.100 0.075 0.000 1.107 267 T CB 1.756 70.655 68.868 0.051 0.000 0.916 267 T HN 0.097 nan 8.240 nan 0.000 0.517 268 K N 1.368 121.811 120.400 0.072 0.000 2.113 268 K HA -0.224 4.097 4.320 0.000 0.000 0.208 268 K C 2.100 178.726 176.600 0.044 0.000 1.047 268 K CA 1.420 57.746 56.287 0.065 0.000 0.928 268 K CB -0.078 32.447 32.500 0.042 0.000 0.716 268 K HN 0.764 nan 8.250 nan 0.000 0.446 269 E N 0.937 121.158 120.200 0.035 0.000 2.049 269 E HA -0.206 4.144 4.350 0.000 0.000 0.198 269 E C 1.904 178.529 176.600 0.042 0.000 1.007 269 E CA 2.105 58.515 56.400 0.018 0.000 0.809 269 E CB -0.255 29.456 29.700 0.018 0.000 0.749 269 E HN 0.481 nan 8.360 nan 0.000 0.450 270 S N 0.525 116.278 115.700 0.089 0.000 2.356 270 S HA -0.210 4.260 4.470 0.000 0.000 0.223 270 S C 2.106 176.880 174.600 0.289 0.000 1.032 270 S CA 1.328 59.623 58.200 0.157 0.000 1.005 270 S CB -0.627 62.639 63.200 0.109 0.000 0.867 270 S HN 0.300 nan 8.310 nan 0.000 0.449 271 Q N 0.862 120.843 119.800 0.302 0.000 2.152 271 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 271 Q C 2.226 178.324 176.000 0.163 0.000 0.985 271 Q CA 1.542 57.519 55.803 0.289 0.000 0.863 271 Q CB -0.304 28.571 28.738 0.230 0.000 0.904 271 Q HN 0.577 nan 8.270 nan 0.000 0.422 272 E N -0.109 120.034 120.200 -0.095 0.000 2.209 272 E HA -0.161 4.189 4.350 0.000 0.000 0.196 272 E C 2.166 178.629 176.600 -0.228 0.000 0.993 272 E CA 1.733 57.819 56.400 -0.523 0.000 0.819 272 E CB -0.463 29.041 29.700 -0.327 0.000 0.745 272 E HN 0.584 nan 8.360 nan 0.000 0.477 273 T N -0.754 113.807 114.554 0.012 0.000 2.881 273 T HA -0.071 4.279 4.350 0.000 0.000 0.270 273 T C 2.108 176.845 174.700 0.060 0.000 1.068 273 T CA 0.695 62.827 62.100 0.053 0.000 1.131 273 T CB -0.367 68.593 68.868 0.154 0.000 0.871 273 T HN 0.102 nan 8.240 nan 0.000 0.479 274 L N -0.040 121.328 121.223 0.242 0.000 2.217 274 L HA 0.026 4.366 4.340 0.000 0.000 0.211 274 L C 2.752 179.754 176.870 0.221 0.000 1.107 274 L CA 1.041 56.065 54.840 0.308 0.000 0.783 274 L CB -0.794 41.415 42.059 0.250 0.000 0.919 274 L HN 0.266 nan 8.230 nan 0.000 0.442 275 H N 1.090 120.149 119.070 -0.018 0.000 2.426 275 H HA -0.200 4.356 4.556 0.000 0.000 0.298 275 H C 2.135 177.398 175.328 -0.107 0.000 1.107 275 H CA 1.492 57.519 56.048 -0.034 0.000 1.298 275 H CB -0.365 29.385 29.762 -0.020 0.000 1.377 275 H HN 0.450 nan 8.280 nan 0.000 0.519 276 K N -0.050 120.276 120.400 -0.123 0.000 2.211 276 K HA -0.078 4.242 4.320 0.000 0.000 0.203 276 K C 1.015 177.432 176.600 -0.303 0.000 1.050 276 K CA 1.368 57.496 56.287 -0.264 0.000 0.945 276 K CB -0.162 32.111 32.500 -0.378 0.000 0.732 276 K HN 0.143 nan 8.250 nan 0.000 0.451 277 F N 1.917 121.837 119.950 -0.051 0.000 2.387 277 F HA 0.281 4.808 4.527 0.000 0.000 0.294 277 F C 1.509 177.251 175.800 -0.097 0.000 1.093 277 F CA -0.310 57.620 58.000 -0.117 0.000 1.420 277 F CB -0.466 38.446 39.000 -0.146 0.000 1.086 277 F HN 0.020 nan 8.300 nan 0.000 0.531 278 A N 0.014 122.881 122.820 0.079 0.000 2.313 278 A HA 0.459 4.779 4.320 0.000 0.000 0.261 278 A C 0.723 178.212 177.584 -0.159 0.000 1.090 278 A CA -0.332 51.690 52.037 -0.025 0.000 0.807 278 A CB -0.035 18.960 19.000 -0.009 0.000 1.055 278 A HN 0.121 nan 8.150 nan 0.000 0.492 279 S N -0.069 115.402 115.700 -0.382 0.000 2.614 279 S HA 0.289 4.759 4.470 0.000 0.000 0.265 279 S C 0.140 174.482 174.600 -0.429 0.000 1.303 279 S CA -0.314 57.516 58.200 -0.616 0.000 1.000 279 S CB 0.433 62.842 63.200 -1.319 0.000 0.935 279 S HN 0.565 nan 8.310 nan 0.000 0.551 280 K N 2.035 122.258 120.400 -0.295 0.000 2.123 280 K HA 0.446 4.766 4.320 0.000 0.000 0.259 280 K C -2.443 174.199 176.600 0.069 0.000 0.960 280 K CA -1.819 54.431 56.287 -0.062 0.000 0.872 280 K CB 0.768 33.241 32.500 -0.045 0.000 1.079 280 K HN 0.412 nan 8.250 nan 0.000 0.440 281 P HA 0.100 nan 4.420 nan 0.000 0.284 281 P C -0.130 177.255 177.300 0.141 0.000 1.253 281 P CA -0.245 62.921 63.100 0.111 0.000 0.800 281 P CB 1.473 33.218 31.700 0.075 0.000 0.961 282 A N 2.837 125.666 122.820 0.014 0.000 2.131 282 A HA -0.163 4.157 4.320 0.000 0.000 0.220 282 A C 2.087 179.600 177.584 -0.118 0.000 1.158 282 A CA 1.883 53.848 52.037 -0.121 0.000 0.665 282 A CB -1.296 17.429 19.000 -0.458 0.000 0.795 282 A HN 0.680 nan 8.150 nan 0.000 0.460 283 S N -0.669 115.001 115.700 -0.050 0.000 2.428 283 S HA -0.107 4.364 4.470 0.000 0.000 0.230 283 S C 1.510 176.067 174.600 -0.072 0.000 1.014 283 S CA 1.329 59.501 58.200 -0.046 0.000 0.957 283 S CB -0.134 63.058 63.200 -0.014 0.000 0.784 283 S HN 0.686 nan 8.310 nan 0.000 0.499 284 E N -0.225 119.911 120.200 -0.107 0.000 2.251 284 E HA 0.274 4.624 4.350 0.000 0.000 0.194 284 E C 0.818 177.150 176.600 -0.446 0.000 0.964 284 E CA 0.371 56.593 56.400 -0.296 0.000 0.868 284 E CB 0.042 29.470 29.700 -0.454 0.000 0.828 284 E HN 0.621 nan 8.360 nan 0.000 0.481 285 F N 0.119 119.981 119.950 -0.147 0.000 2.749 285 F HA 0.151 4.678 4.527 0.000 0.000 0.300 285 F C 0.313 176.059 175.800 -0.090 0.000 1.103 285 F CA -0.097 57.750 58.000 -0.256 0.000 1.342 285 F CB 0.868 39.603 39.000 -0.441 0.000 1.098 285 F HN -0.230 nan 8.300 nan 0.000 0.586 286 V N 0.946 120.871 119.914 0.020 0.000 2.417 286 V HA 0.356 4.476 4.120 0.000 0.000 0.291 286 V C -0.371 175.715 176.094 -0.012 0.000 1.024 286 V CA -0.989 61.300 62.300 -0.019 0.000 0.861 286 V CB 1.714 33.436 31.823 -0.168 0.000 0.985 286 V HN -0.022 nan 8.190 nan 0.000 0.436 287 K N 4.934 125.333 120.400 -0.001 0.000 2.376 287 K HA 0.648 4.968 4.320 0.000 0.000 0.257 287 K C -1.285 175.263 176.600 -0.087 0.000 0.939 287 K CA -0.492 55.780 56.287 -0.025 0.000 0.809 287 K CB 1.769 34.270 32.500 0.001 0.000 1.121 287 K HN 0.430 nan 8.250 nan 0.000 0.425 288 I N 5.177 125.699 120.570 -0.081 0.000 2.378 288 I HA 0.373 4.543 4.170 0.000 0.000 0.291 288 I C -0.561 175.505 176.117 -0.086 0.000 0.992 288 I CA -0.636 60.599 61.300 -0.108 0.000 1.154 288 I CB 1.110 39.081 38.000 -0.049 0.000 1.315 288 I HN 0.485 nan 8.210 nan 0.000 0.448 289 L N 5.338 126.487 121.223 -0.124 0.000 2.346 289 L HA 0.397 4.737 4.340 0.000 0.000 0.276 289 L C 0.704 177.513 176.870 -0.101 0.000 1.006 289 L CA -0.646 54.122 54.840 -0.120 0.000 0.817 289 L CB 1.906 43.853 42.059 -0.187 0.000 1.272 289 L HN 0.561 nan 8.230 nan 0.000 0.421 290 D N -0.813 119.552 120.400 -0.058 0.000 2.277 290 D HA -0.046 4.594 4.640 0.000 0.000 0.208 290 D C 0.695 176.967 176.300 -0.047 0.000 0.962 290 D CA 0.486 54.470 54.000 -0.027 0.000 0.865 290 D CB 0.243 41.044 40.800 0.001 0.000 0.939 290 D HN 0.590 nan 8.370 nan 0.000 0.510 291 T N -4.418 110.092 114.554 -0.073 0.000 2.901 291 T HA 0.403 4.753 4.350 0.000 0.000 0.293 291 T C -0.011 174.617 174.700 -0.121 0.000 1.084 291 T CA -0.984 61.093 62.100 -0.038 0.000 1.008 291 T CB 0.971 69.863 68.868 0.039 0.000 1.170 291 T HN -0.108 nan 8.240 nan 0.000 0.509 292 F N 0.470 120.408 119.950 -0.020 0.000 2.407 292 F HA 0.156 4.683 4.527 0.000 0.000 0.299 292 F C 2.248 178.020 175.800 -0.047 0.000 1.097 292 F CA 0.568 58.543 58.000 -0.041 0.000 1.422 292 F CB -0.354 38.628 39.000 -0.030 0.000 1.067 292 F HN 0.591 nan 8.300 nan 0.000 0.539 293 E N 0.123 120.396 120.200 0.121 0.000 2.268 293 E HA -0.114 4.237 4.350 0.000 0.000 0.195 293 E C 1.796 178.411 176.600 0.026 0.000 0.995 293 E CA 0.638 57.078 56.400 0.067 0.000 0.836 293 E CB -0.224 29.510 29.700 0.057 0.000 0.763 293 E HN 0.087 nan 8.360 nan 0.000 0.491 294 K N 0.272 120.665 120.400 -0.012 0.000 2.504 294 K HA 0.001 4.321 4.320 0.000 0.000 0.195 294 K C 1.732 178.298 176.600 -0.056 0.000 1.036 294 K CA 0.322 56.589 56.287 -0.033 0.000 0.984 294 K CB -0.040 32.423 32.500 -0.060 0.000 0.788 294 K HN 0.266 nan 8.250 nan 0.000 0.488 295 L N 0.853 122.024 121.223 -0.085 0.000 2.083 295 L HA -0.207 4.133 4.340 0.000 0.000 0.209 295 L C 2.104 179.015 176.870 0.068 0.000 1.083 295 L CA 1.137 55.883 54.840 -0.157 0.000 0.752 295 L CB -0.306 41.603 42.059 -0.249 0.000 0.899 295 L HN 0.028 nan 8.230 nan 0.000 0.433 296 K N 0.037 120.499 120.400 0.104 0.000 2.063 296 K HA -0.194 4.126 4.320 0.000 0.000 0.208 296 K C 1.651 178.356 176.600 0.174 0.000 1.048 296 K CA 1.486 57.880 56.287 0.179 0.000 0.928 296 K CB -0.809 31.762 32.500 0.118 0.000 0.713 296 K HN 0.276 nan 8.250 nan 0.000 0.442 297 D N 0.703 121.157 120.400 0.090 0.000 2.123 297 D HA -0.138 4.503 4.640 0.000 0.000 0.196 297 D C 1.869 178.212 176.300 0.073 0.000 0.992 297 D CA 0.569 54.603 54.000 0.058 0.000 0.833 297 D CB -0.238 40.575 40.800 0.023 0.000 0.954 297 D HN 0.001 nan 8.370 nan 0.000 0.455 298 L N -0.254 121.025 121.223 0.094 0.000 2.093 298 L HA -0.065 4.275 4.340 0.000 0.000 0.208 298 L C 1.913 178.941 176.870 0.263 0.000 1.085 298 L CA 1.267 56.183 54.840 0.126 0.000 0.755 298 L CB -0.587 41.504 42.059 0.054 0.000 0.904 298 L HN -0.042 nan 8.230 nan 0.000 0.435 299 F N -0.082 119.983 119.950 0.191 0.000 2.186 299 F HA -0.167 4.360 4.527 0.000 0.000 0.299 299 F C 2.297 178.124 175.800 0.045 0.000 1.090 299 F CA 1.884 59.971 58.000 0.146 0.000 1.307 299 F CB -0.918 38.159 39.000 0.130 0.000 1.019 299 F HN 0.059 nan 8.300 nan 0.000 0.489 300 T N -0.070 114.444 114.554 -0.065 0.000 2.720 300 T HA -0.255 4.095 4.350 0.000 0.000 0.268 300 T C 1.890 176.499 174.700 -0.152 0.000 1.037 300 T CA 1.769 63.764 62.100 -0.175 0.000 1.144 300 T CB -0.377 68.453 68.868 -0.063 0.000 0.864 300 T HN 0.450 nan 8.240 nan 0.000 0.444 301 E N 0.352 120.515 120.200 -0.062 0.000 2.072 301 E HA -0.125 4.225 4.350 0.000 0.000 0.191 301 E C 2.197 178.760 176.600 -0.061 0.000 0.985 301 E CA 0.725 57.098 56.400 -0.044 0.000 0.801 301 E CB -0.164 29.534 29.700 -0.004 0.000 0.750 301 E HN 0.279 nan 8.360 nan 0.000 0.452 302 L N 1.453 122.646 121.223 -0.050 0.000 2.012 302 L HA -0.235 4.105 4.340 0.000 0.000 0.210 302 L C 2.130 178.917 176.870 -0.139 0.000 1.073 302 L CA 1.922 56.732 54.840 -0.050 0.000 0.748 302 L CB -0.624 41.460 42.059 0.043 0.000 0.891 302 L HN 0.161 nan 8.230 nan 0.000 0.431 303 Q N -0.719 118.914 119.800 -0.279 0.000 2.170 303 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 303 Q C 1.808 177.669 176.000 -0.232 0.000 0.976 303 Q CA 1.318 56.937 55.803 -0.307 0.000 0.858 303 Q CB -0.094 28.367 28.738 -0.460 0.000 0.907 303 Q HN 0.411 nan 8.270 nan 0.000 0.433 304 K N 0.550 120.839 120.400 -0.184 0.000 2.365 304 K HA -0.042 4.278 4.320 0.000 0.000 0.199 304 K C 1.093 177.600 176.600 -0.157 0.000 1.045 304 K CA 0.813 57.007 56.287 -0.156 0.000 0.962 304 K CB 0.196 32.643 32.500 -0.089 0.000 0.759 304 K HN 0.120 nan 8.250 nan 0.000 0.469 305 K N 0.568 120.904 120.400 -0.105 0.000 2.397 305 K HA 0.243 4.563 4.320 0.000 0.000 0.202 305 K C 0.440 177.026 176.600 -0.024 0.000 1.022 305 K CA -0.106 56.191 56.287 0.016 0.000 1.141 305 K CB 0.445 32.987 32.500 0.070 0.000 0.857 305 K HN 0.102 nan 8.250 nan 0.000 0.514 306 I N 1.497 121.923 120.570 -0.239 0.000 2.371 306 I HA 0.137 4.307 4.170 0.000 0.000 0.290 306 I C -0.581 175.288 176.117 -0.412 0.000 1.028 306 I CA -0.455 60.734 61.300 -0.186 0.000 1.345 306 I CB 0.368 38.276 38.000 -0.153 0.000 1.407 306 I HN -0.040 nan 8.210 nan 0.000 0.501 307 Y N 4.087 124.401 120.300 0.024 0.000 2.553 307 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 307 Y C -0.283 175.638 175.900 0.036 0.000 1.019 307 Y CA -0.981 57.133 58.100 0.023 0.000 1.032 307 Y CB 1.814 40.287 38.460 0.021 0.000 1.284 307 Y HN 0.077 nan 8.280 nan 0.000 0.466 308 V N 4.518 124.548 119.914 0.192 0.000 2.432 308 V HA 0.377 4.497 4.120 0.000 0.000 0.275 308 V C 0.054 176.220 176.094 0.121 0.000 1.043 308 V CA -0.333 62.042 62.300 0.126 0.000 0.925 308 V CB 0.423 32.297 31.823 0.085 0.000 0.985 308 V HN 0.546 nan 8.190 nan 0.000 0.466 309 I N 0.000 120.624 120.570 0.091 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.336 61.300 0.060 0.000 1.566 309 I CB 0.000 38.032 38.000 0.053 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494