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 3bqm_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 0.000 174.813 174.900 -0.144 0.000 0.946 128 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 129 N N 0.946 119.555 118.700 -0.152 0.000 2.514 129 N HA 0.510 5.250 4.740 0.000 0.000 0.277 129 N C -0.658 174.688 175.510 -0.273 0.000 1.126 129 N CA 0.161 53.091 53.050 -0.200 0.000 0.978 129 N CB 2.290 40.682 38.487 -0.159 0.000 1.106 129 N HN 0.036 nan 8.380 nan 0.000 0.461 130 V N 2.125 121.799 119.914 -0.401 0.000 2.444 130 V HA 0.204 4.324 4.120 0.000 0.000 0.294 130 V C -0.593 175.283 176.094 -0.364 0.000 1.022 130 V CA -0.852 61.182 62.300 -0.444 0.000 0.850 130 V CB 1.696 33.030 31.823 -0.815 0.000 0.992 130 V HN 0.470 nan 8.190 nan 0.000 0.426 131 D N 4.481 124.738 120.400 -0.239 0.000 2.280 131 D HA 0.542 5.182 4.640 0.000 0.000 0.236 131 D C -0.562 175.811 176.300 0.120 0.000 1.082 131 D CA 0.051 53.934 54.000 -0.195 0.000 0.834 131 D CB 2.160 42.732 40.800 -0.379 0.000 1.100 131 D HN 0.420 nan 8.370 nan 0.000 0.486 132 L N 2.674 123.996 121.223 0.165 0.000 2.381 132 L HA 0.477 4.817 4.340 0.000 0.000 0.274 132 L C -1.364 175.584 176.870 0.129 0.000 0.988 132 L CA -0.720 54.210 54.840 0.150 0.000 0.824 132 L CB 1.611 43.692 42.059 0.037 0.000 1.263 132 L HN 0.047 nan 8.230 nan 0.000 0.410 133 V N 5.188 125.143 119.914 0.068 0.000 2.398 133 V HA 0.371 4.491 4.120 0.000 0.000 0.286 133 V C -0.388 175.654 176.094 -0.086 0.000 1.026 133 V CA -0.254 62.002 62.300 -0.073 0.000 0.868 133 V CB 1.407 33.140 31.823 -0.151 0.000 0.982 133 V HN 0.489 nan 8.190 nan 0.000 0.443 134 F N 5.410 125.429 119.950 0.115 0.000 2.404 134 F HA 0.472 4.999 4.527 -0.000 0.000 0.358 134 F C -0.012 175.941 175.800 0.256 0.000 1.120 134 F CA -0.374 57.740 58.000 0.189 0.000 1.144 134 F CB 1.264 40.353 39.000 0.150 0.000 1.133 134 F HN 0.302 nan 8.300 nan 0.000 0.495 135 L N 7.620 129.107 121.223 0.440 0.000 2.295 135 L HA 0.505 4.845 4.340 0.000 0.000 0.281 135 L C -1.041 176.186 176.870 0.595 0.000 1.018 135 L CA -0.699 54.376 54.840 0.391 0.000 0.841 135 L CB -0.090 42.058 42.059 0.149 0.000 1.218 135 L HN 0.401 nan 8.230 nan 0.000 0.424 136 F N 1.554 121.771 119.950 0.446 0.000 2.495 136 F HA 0.567 5.094 4.527 0.001 0.000 0.327 136 F C -0.012 175.806 175.800 0.031 0.000 1.103 136 F CA -1.073 57.109 58.000 0.303 0.000 0.949 136 F CB 0.788 39.876 39.000 0.147 0.000 1.142 136 F HN 0.373 nan 8.300 nan 0.000 0.457 137 D N 2.319 122.632 120.400 -0.145 0.000 2.450 137 D HA 0.222 4.862 4.640 0.000 0.000 0.247 137 D C 0.594 176.805 176.300 -0.149 0.000 1.162 137 D CA 0.446 54.069 54.000 -0.629 0.000 0.879 137 D CB 1.629 42.303 40.800 -0.211 0.000 1.163 137 D HN 0.939 nan 8.370 nan 0.000 0.472 138 G N 1.938 110.567 108.800 -0.286 0.000 3.863 138 G HA2 0.108 4.068 3.960 0.000 0.000 0.290 138 G HA3 0.108 4.068 3.960 0.000 0.000 0.290 138 G C 0.447 175.339 174.900 -0.013 0.000 1.018 138 G CA -0.025 45.050 45.100 -0.041 0.000 0.824 138 G HN 0.499 nan 8.290 nan 0.000 0.507 139 S N -0.707 114.945 115.700 -0.080 0.000 2.580 139 S HA 0.124 4.594 4.470 0.000 0.000 0.266 139 S C 1.707 176.276 174.600 -0.052 0.000 1.354 139 S CA -0.164 57.984 58.200 -0.087 0.000 1.008 139 S CB 1.062 64.208 63.200 -0.091 0.000 0.898 139 S HN 0.197 nan 8.310 nan 0.000 0.555 140 M N 1.698 121.220 119.600 -0.130 0.000 2.267 140 M HA -0.159 4.321 4.480 0.000 0.000 0.263 140 M C 2.054 178.314 176.300 -0.066 0.000 1.063 140 M CA 2.169 57.379 55.300 -0.149 0.000 1.090 140 M CB -0.704 31.824 32.600 -0.120 0.000 1.392 140 M HN 0.973 nan 8.290 nan 0.000 0.422 141 S N 0.412 116.090 115.700 -0.036 0.000 2.447 141 S HA -0.018 4.452 4.470 0.000 0.000 0.233 141 S C 0.783 175.396 174.600 0.022 0.000 1.006 141 S CA 0.199 58.396 58.200 -0.006 0.000 0.957 141 S CB -0.844 62.307 63.200 -0.083 0.000 0.773 141 S HN 0.533 nan 8.310 nan 0.000 0.507 142 L N 2.858 124.108 121.223 0.045 0.000 2.360 142 L HA 0.229 4.570 4.340 0.000 0.000 0.276 142 L C 0.517 177.409 176.870 0.037 0.000 1.121 142 L CA -0.474 54.370 54.840 0.007 0.000 0.845 142 L CB 0.498 42.554 42.059 -0.005 0.000 1.143 142 L HN 0.258 nan 8.230 nan 0.000 0.452 143 Q N 4.417 124.177 119.800 -0.066 0.000 2.394 143 Q HA 0.091 4.431 4.340 0.000 0.000 0.248 143 Q C -1.488 174.492 176.000 -0.034 0.000 0.992 143 Q CA -1.594 54.184 55.803 -0.041 0.000 0.888 143 Q CB 0.515 29.213 28.738 -0.066 0.000 1.257 143 Q HN 0.334 nan 8.270 nan 0.000 0.462 144 P HA -0.229 nan 4.420 nan 0.000 0.216 144 P C 0.866 178.172 177.300 0.009 0.000 1.154 144 P CA 1.775 64.905 63.100 0.050 0.000 0.865 144 P CB 0.128 31.856 31.700 0.046 0.000 0.789 145 D N -0.315 120.061 120.400 -0.040 0.000 2.224 145 D HA -0.167 4.473 4.640 0.000 0.000 0.205 145 D C 1.462 177.678 176.300 -0.140 0.000 0.965 145 D CA 1.051 55.014 54.000 -0.061 0.000 0.852 145 D CB -0.469 40.305 40.800 -0.043 0.000 0.947 145 D HN 0.251 nan 8.370 nan 0.000 0.494 146 E N -0.355 119.676 120.200 -0.282 0.000 2.046 146 E HA -0.094 4.256 4.350 0.000 0.000 0.190 146 E C 1.884 178.217 176.600 -0.444 0.000 0.982 146 E CA 0.574 56.559 56.400 -0.691 0.000 0.800 146 E CB -0.319 28.615 29.700 -1.277 0.000 0.756 146 E HN 0.192 nan 8.360 nan 0.000 0.449 147 F N 2.225 121.918 119.950 -0.429 0.000 2.095 147 F HA -0.281 4.247 4.527 0.001 0.000 0.298 147 F C 2.526 178.205 175.800 -0.202 0.000 1.104 147 F CA 1.899 59.699 58.000 -0.333 0.000 1.232 147 F CB -0.287 38.390 39.000 -0.539 0.000 0.987 147 F HN -0.060 nan 8.300 nan 0.000 0.475 148 Q N 0.780 120.494 119.800 -0.144 0.000 2.096 148 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 148 Q C 2.108 177.995 176.000 -0.187 0.000 0.982 148 Q CA 2.103 57.797 55.803 -0.182 0.000 0.850 148 Q CB -0.293 28.400 28.738 -0.076 0.000 0.901 148 Q HN 0.420 nan 8.270 nan 0.000 0.422 149 K N -0.437 119.894 120.400 -0.116 0.000 2.147 149 K HA -0.093 4.227 4.320 0.000 0.000 0.205 149 K C 2.013 178.594 176.600 -0.031 0.000 1.049 149 K CA 1.357 57.625 56.287 -0.033 0.000 0.936 149 K CB -0.166 32.377 32.500 0.071 0.000 0.722 149 K HN 0.284 nan 8.250 nan 0.000 0.446 150 I N 1.104 121.626 120.570 -0.080 0.000 2.142 150 I HA -0.314 3.857 4.170 0.000 0.000 0.240 150 I C 2.157 178.079 176.117 -0.325 0.000 1.078 150 I CA 1.283 62.505 61.300 -0.130 0.000 1.343 150 I CB -0.428 37.499 38.000 -0.121 0.000 1.046 150 I HN 0.109 nan 8.210 nan 0.000 0.405 151 L N 0.420 121.328 121.223 -0.526 0.000 2.013 151 L HA -0.286 4.054 4.340 0.000 0.000 0.212 151 L C 2.194 178.824 176.870 -0.399 0.000 1.073 151 L CA 1.484 55.986 54.840 -0.564 0.000 0.753 151 L CB -0.880 40.862 42.059 -0.527 0.000 0.890 151 L HN 0.320 nan 8.230 nan 0.000 0.432 152 D N -0.556 119.676 120.400 -0.280 0.000 2.149 152 D HA -0.171 4.469 4.640 0.000 0.000 0.201 152 D C 1.905 178.035 176.300 -0.283 0.000 0.972 152 D CA 0.921 54.773 54.000 -0.245 0.000 0.835 152 D CB -0.189 40.513 40.800 -0.163 0.000 0.966 152 D HN 0.204 nan 8.370 nan 0.000 0.476 153 F N 1.317 121.055 119.950 -0.354 0.000 2.095 153 F HA -0.186 4.341 4.527 0.000 0.000 0.298 153 F C 2.292 177.781 175.800 -0.519 0.000 1.104 153 F CA 1.376 59.146 58.000 -0.383 0.000 1.232 153 F CB -0.227 38.632 39.000 -0.235 0.000 0.987 153 F HN -0.157 nan 8.300 nan 0.000 0.475 154 M N 0.010 119.233 119.600 -0.630 0.000 2.117 154 M HA -0.221 4.260 4.480 0.000 0.000 0.262 154 M C 2.085 177.874 176.300 -0.852 0.000 1.065 154 M CA 1.775 56.436 55.300 -1.065 0.000 1.114 154 M CB -0.453 31.442 32.600 -1.175 0.000 1.361 154 M HN 0.066 nan 8.290 nan 0.000 0.408 155 K N 0.156 120.187 120.400 -0.615 0.000 2.057 155 K HA -0.127 4.193 4.320 0.000 0.000 0.206 155 K C 1.527 177.819 176.600 -0.513 0.000 1.050 155 K CA 1.230 57.233 56.287 -0.474 0.000 0.935 155 K CB -0.268 32.020 32.500 -0.354 0.000 0.715 155 K HN 0.250 nan 8.250 nan 0.000 0.439 156 D N 0.926 120.921 120.400 -0.674 0.000 2.116 156 D HA -0.157 4.483 4.640 0.000 0.000 0.193 156 D C 2.024 177.797 176.300 -0.879 0.000 0.998 156 D CA 1.057 54.494 54.000 -0.937 0.000 0.836 156 D CB -0.429 39.413 40.800 -1.596 0.000 0.951 156 D HN -0.077 nan 8.370 nan 0.000 0.449 157 V N 0.865 120.252 119.914 -0.878 0.000 2.287 157 V HA -0.262 3.858 4.120 0.000 0.000 0.248 157 V C 2.534 178.433 176.094 -0.325 0.000 1.053 157 V CA 1.552 63.593 62.300 -0.431 0.000 1.027 157 V CB -0.410 31.177 31.823 -0.394 0.000 0.646 157 V HN 0.224 nan 8.190 nan 0.000 0.447 158 M N -0.858 118.446 119.600 -0.493 0.000 2.175 158 M HA -0.171 4.309 4.480 0.000 0.000 0.264 158 M C 2.278 178.461 176.300 -0.195 0.000 1.063 158 M CA 1.725 56.669 55.300 -0.594 0.000 1.119 158 M CB -0.472 31.721 32.600 -0.679 0.000 1.377 158 M HN 0.228 nan 8.290 nan 0.000 0.415 159 K N 0.227 120.524 120.400 -0.171 0.000 2.057 159 K HA -0.194 4.126 4.320 0.000 0.000 0.207 159 K C 2.053 178.654 176.600 0.003 0.000 1.049 159 K CA 1.207 57.456 56.287 -0.063 0.000 0.931 159 K CB -0.149 32.292 32.500 -0.099 0.000 0.714 159 K HN -0.018 nan 8.250 nan 0.000 0.440 160 K N 1.266 121.673 120.400 0.012 0.000 2.148 160 K HA -0.034 4.286 4.320 0.000 0.000 0.204 160 K C 1.172 177.798 176.600 0.045 0.000 1.050 160 K CA 1.122 57.449 56.287 0.065 0.000 0.942 160 K CB 0.109 32.704 32.500 0.159 0.000 0.724 160 K HN 0.052 nan 8.250 nan 0.000 0.446 161 L N 1.540 122.789 121.223 0.044 0.000 2.783 161 L HA 0.200 4.541 4.340 0.000 0.000 0.236 161 L C 0.037 177.055 176.870 0.247 0.000 1.225 161 L CA -0.514 54.380 54.840 0.091 0.000 1.026 161 L CB -0.103 41.954 42.059 -0.004 0.000 1.314 161 L HN 0.076 nan 8.230 nan 0.000 0.489 162 S N -0.659 115.166 115.700 0.207 0.000 2.572 162 S HA 0.068 4.538 4.470 0.000 0.000 0.279 162 S C 0.930 175.659 174.600 0.215 0.000 1.341 162 S CA -0.453 57.902 58.200 0.258 0.000 1.043 162 S CB 0.524 63.818 63.200 0.158 0.000 0.887 162 S HN 0.531 nan 8.310 nan 0.000 0.516 163 N N -0.260 118.578 118.700 0.229 0.000 2.741 163 N HA -0.162 4.578 4.740 0.000 0.000 0.250 163 N C 0.295 175.903 175.510 0.162 0.000 1.115 163 N CA 1.506 54.654 53.050 0.163 0.000 0.724 163 N CB -2.420 36.131 38.487 0.107 0.000 1.090 163 N HN 1.069 nan 8.380 nan 0.000 0.558 164 T N -4.919 109.765 114.554 0.218 0.000 2.797 164 T HA 0.515 4.865 4.350 0.000 0.000 0.267 164 T C 1.160 175.968 174.700 0.180 0.000 0.986 164 T CA -0.099 62.128 62.100 0.212 0.000 0.999 164 T CB 1.089 70.135 68.868 0.297 0.000 1.508 164 T HN -0.093 nan 8.240 nan 0.000 0.595 165 S N -0.509 115.274 115.700 0.139 0.000 2.603 165 S HA 0.207 4.677 4.470 0.000 0.000 0.220 165 S C -0.375 174.148 174.600 -0.128 0.000 0.967 165 S CA -0.223 57.971 58.200 -0.009 0.000 0.920 165 S CB -0.694 62.456 63.200 -0.083 0.000 0.773 165 S HN 0.541 nan 8.310 nan 0.000 0.529 166 Y N 2.533 122.764 120.300 -0.116 0.000 2.359 166 Y HA 0.388 4.939 4.550 0.000 0.000 0.330 166 Y C 0.815 176.432 175.900 -0.473 0.000 1.143 166 Y CA -0.203 57.674 58.100 -0.372 0.000 1.318 166 Y CB 0.413 38.596 38.460 -0.463 0.000 1.234 166 Y HN 0.119 nan 8.280 nan 0.000 0.522 167 Q N 2.805 122.320 119.800 -0.474 0.000 2.372 167 Q HA 0.559 4.899 4.340 0.000 0.000 0.273 167 Q C -1.645 174.141 176.000 -0.358 0.000 1.078 167 Q CA -0.819 54.789 55.803 -0.325 0.000 0.806 167 Q CB 2.451 31.230 28.738 0.068 0.000 1.332 167 Q HN 0.547 nan 8.270 nan 0.000 0.435 168 F N 0.318 120.305 119.950 0.062 0.000 2.579 168 F HA 0.884 5.411 4.527 -0.000 0.000 0.324 168 F C -0.022 175.780 175.800 0.003 0.000 1.058 168 F CA -0.872 57.183 58.000 0.090 0.000 0.944 168 F CB 1.992 40.969 39.000 -0.039 0.000 1.245 168 F HN 0.569 nan 8.300 nan 0.000 0.477 169 A N 0.911 123.590 122.820 -0.235 0.000 2.587 169 A HA 0.948 5.268 4.320 0.000 0.000 0.293 169 A C -1.822 175.359 177.584 -0.672 0.000 1.087 169 A CA -0.660 50.867 52.037 -0.850 0.000 0.692 169 A CB 1.516 19.698 19.000 -1.364 0.000 1.291 169 A HN 1.190 nan 8.150 nan 0.000 0.407 170 A N 0.431 122.701 122.820 -0.917 0.000 2.398 170 A HA 0.699 5.019 4.320 0.000 0.000 0.301 170 A C -1.350 176.220 177.584 -0.024 0.000 1.041 170 A CA -0.445 51.428 52.037 -0.274 0.000 0.711 170 A CB 1.450 20.310 19.000 -0.233 0.000 1.240 170 A HN 1.494 nan 8.150 nan 0.000 0.420 171 V N 2.744 122.773 119.914 0.192 0.000 2.483 171 V HA 0.383 4.503 4.120 0.000 0.000 0.297 171 V C 0.009 176.042 176.094 -0.102 0.000 1.027 171 V CA -0.499 61.870 62.300 0.114 0.000 0.855 171 V CB 1.505 33.415 31.823 0.145 0.000 0.995 171 V HN 0.977 nan 8.190 nan 0.000 0.424 172 Q N 4.170 123.756 119.800 -0.357 0.000 2.286 172 Q HA 0.555 4.895 4.340 0.000 0.000 0.257 172 Q C -1.293 174.588 176.000 -0.199 0.000 0.941 172 Q CA -0.446 54.861 55.803 -0.826 0.000 0.912 172 Q CB 1.228 29.602 28.738 -0.607 0.000 1.192 172 Q HN 0.735 nan 8.270 nan 0.000 0.410 173 F N 1.102 120.879 119.950 -0.289 0.000 2.551 173 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 173 F C -0.343 175.415 175.800 -0.071 0.000 1.089 173 F CA -0.676 57.285 58.000 -0.065 0.000 0.915 173 F CB 1.822 40.885 39.000 0.104 0.000 1.186 173 F HN 0.472 nan 8.300 nan 0.000 0.456 174 S N 1.140 116.806 115.700 -0.058 0.000 4.055 174 S HA 0.214 4.684 4.470 0.000 0.000 0.180 174 S C 1.115 175.689 174.600 -0.044 0.000 1.191 174 S CA 0.653 58.773 58.200 -0.132 0.000 1.195 174 S CB 0.419 63.509 63.200 -0.184 0.000 1.932 174 S HN 0.771 nan 8.310 nan 0.000 0.781 175 T N 1.372 115.843 114.554 -0.138 0.000 2.851 175 T HA 0.237 4.587 4.350 0.000 0.000 0.262 175 T C 0.968 175.422 174.700 -0.410 0.000 1.043 175 T CA 1.222 63.224 62.100 -0.164 0.000 1.140 175 T CB -0.209 68.577 68.868 -0.137 0.000 0.872 175 T HN 0.365 nan 8.240 nan 0.000 0.446 176 S N -0.613 114.781 115.700 -0.510 0.000 2.766 176 S HA 0.642 5.112 4.470 0.000 0.000 0.307 176 S C -1.730 172.342 174.600 -0.881 0.000 1.121 176 S CA -0.903 56.789 58.200 -0.848 0.000 0.980 176 S CB 0.564 63.507 63.200 -0.429 0.000 1.159 176 S HN 0.321 nan 8.310 nan 0.000 0.546 177 Y N 0.485 120.619 120.300 -0.278 0.000 2.425 177 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 177 Y C -0.049 175.592 175.900 -0.431 0.000 0.969 177 Y CA -0.876 56.947 58.100 -0.461 0.000 1.052 177 Y CB 1.590 39.444 38.460 -1.009 0.000 1.215 177 Y HN 0.547 nan 8.280 nan 0.000 0.451 178 K N 1.481 121.816 120.400 -0.109 0.000 2.578 178 K HA 0.376 4.696 4.320 0.000 0.000 0.250 178 K C -1.285 175.374 176.600 0.098 0.000 0.955 178 K CA -0.505 55.783 56.287 0.000 0.000 0.825 178 K CB 1.387 33.894 32.500 0.011 0.000 1.151 178 K HN 0.707 nan 8.250 nan 0.000 0.432 179 T N 4.269 118.936 114.554 0.189 0.000 2.743 179 T HA 0.038 4.388 4.350 0.000 0.000 0.290 179 T C 0.954 175.724 174.700 0.118 0.000 0.908 179 T CA -0.200 61.983 62.100 0.138 0.000 1.092 179 T CB 0.677 69.614 68.868 0.115 0.000 0.882 179 T HN 0.521 nan 8.240 nan 0.000 0.531 180 E N 2.450 122.725 120.200 0.125 0.000 2.072 180 E HA 0.038 4.388 4.350 0.000 0.000 0.190 180 E C 0.462 177.247 176.600 0.309 0.000 0.982 180 E CA 0.943 57.480 56.400 0.229 0.000 0.803 180 E CB 0.140 30.042 29.700 0.337 0.000 0.755 180 E HN 0.771 nan 8.360 nan 0.000 0.453 181 F N 0.284 120.310 119.950 0.126 0.000 2.645 181 F HA 0.462 4.990 4.527 0.000 0.000 0.310 181 F C -1.089 174.716 175.800 0.008 0.000 1.102 181 F CA -1.581 56.476 58.000 0.096 0.000 0.952 181 F CB 1.139 40.218 39.000 0.132 0.000 1.326 181 F HN -0.276 nan 8.300 nan 0.000 0.456 182 D N 0.942 121.425 120.400 0.139 0.000 2.592 182 D HA 0.358 4.998 4.640 0.000 0.000 0.259 182 D C 0.521 176.859 176.300 0.063 0.000 1.144 182 D CA -0.715 53.211 54.000 -0.124 0.000 1.080 182 D CB 0.370 41.124 40.800 -0.076 0.000 1.225 182 D HN 0.453 nan 8.370 nan 0.000 0.619 183 F N -0.257 119.788 119.950 0.158 0.000 2.161 183 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 183 F C 2.624 178.546 175.800 0.203 0.000 1.089 183 F CA 1.273 59.392 58.000 0.199 0.000 1.282 183 F CB -0.435 38.614 39.000 0.081 0.000 1.010 183 F HN 0.182 nan 8.300 nan 0.000 0.485 184 S N -0.197 115.669 115.700 0.277 0.000 2.368 184 S HA -0.177 4.293 4.470 0.000 0.000 0.225 184 S C 1.620 176.235 174.600 0.026 0.000 1.030 184 S CA 1.386 59.660 58.200 0.123 0.000 0.999 184 S CB -0.356 62.885 63.200 0.069 0.000 0.844 184 S HN 0.349 nan 8.310 nan 0.000 0.459 185 D N 0.270 120.728 120.400 0.098 0.000 2.104 185 D HA -0.124 4.517 4.640 0.000 0.000 0.194 185 D C 1.648 177.978 176.300 0.051 0.000 0.994 185 D CA 1.107 55.136 54.000 0.049 0.000 0.830 185 D CB -0.446 40.513 40.800 0.265 0.000 0.959 185 D HN 0.472 nan 8.370 nan 0.000 0.452 186 Y N 1.743 122.152 120.300 0.181 0.000 2.128 186 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 186 Y C 2.304 178.273 175.900 0.114 0.000 1.154 186 Y CA 1.208 59.420 58.100 0.186 0.000 1.149 186 Y CB -0.358 38.362 38.460 0.434 0.000 0.976 186 Y HN -0.218 nan 8.280 nan 0.000 0.505 187 V N 0.748 120.722 119.914 0.100 0.000 2.343 187 V HA -0.310 3.810 4.120 0.000 0.000 0.247 187 V C 2.457 178.438 176.094 -0.187 0.000 1.051 187 V CA 2.364 64.655 62.300 -0.015 0.000 1.036 187 V CB -0.601 31.259 31.823 0.062 0.000 0.654 187 V HN 0.337 nan 8.190 nan 0.000 0.451 188 K N -1.519 118.681 120.400 -0.333 0.000 2.062 188 K HA -0.156 4.164 4.320 0.000 0.000 0.205 188 K C 1.996 178.342 176.600 -0.425 0.000 1.051 188 K CA 1.848 57.776 56.287 -0.598 0.000 0.941 188 K CB -0.107 31.718 32.500 -1.125 0.000 0.719 188 K HN 0.616 nan 8.250 nan 0.000 0.440 189 W N 0.069 121.291 121.300 -0.130 0.000 2.640 189 W HA 0.166 4.826 4.660 -0.000 0.000 0.271 189 W C 0.188 176.557 176.519 -0.250 0.000 1.218 189 W CA -0.668 56.578 57.345 -0.163 0.000 1.382 189 W CB 0.494 29.866 29.460 -0.147 0.000 1.067 189 W HN -0.141 nan 8.180 nan 0.000 0.590 190 K N 1.450 121.703 120.400 -0.245 0.000 3.077 190 K HA -0.239 4.081 4.320 0.000 0.000 0.264 190 K C -0.995 175.478 176.600 -0.212 0.000 1.008 190 K CA 1.017 57.015 56.287 -0.481 0.000 0.740 190 K CB -1.438 30.875 32.500 -0.310 0.000 1.273 190 K HN 0.084 nan 8.250 nan 0.000 0.477 191 D N -0.955 119.351 120.400 -0.157 0.000 2.364 191 D HA 0.213 4.853 4.640 0.000 0.000 0.251 191 D C -2.058 174.144 176.300 -0.163 0.000 1.282 191 D CA -2.229 51.701 54.000 -0.116 0.000 0.927 191 D CB 1.383 42.124 40.800 -0.098 0.000 1.267 191 D HN -0.204 nan 8.370 nan 0.000 0.531 192 P HA -0.115 nan 4.420 nan 0.000 0.216 192 P C 0.836 177.998 177.300 -0.232 0.000 1.153 192 P CA 0.968 63.936 63.100 -0.221 0.000 0.858 192 P CB 0.484 32.069 31.700 -0.192 0.000 0.789 193 D N -0.758 119.529 120.400 -0.188 0.000 2.104 193 D HA -0.149 4.491 4.640 0.000 0.000 0.194 193 D C 2.015 178.205 176.300 -0.184 0.000 0.994 193 D CA 1.752 55.648 54.000 -0.173 0.000 0.830 193 D CB -0.905 39.809 40.800 -0.143 0.000 0.959 193 D HN 0.083 nan 8.370 nan 0.000 0.452 194 A N 0.452 123.154 122.820 -0.197 0.000 1.898 194 A HA -0.075 4.245 4.320 0.000 0.000 0.216 194 A C 2.367 179.808 177.584 -0.238 0.000 1.181 194 A CA 0.780 52.680 52.037 -0.228 0.000 0.620 194 A CB -0.738 18.120 19.000 -0.237 0.000 0.819 194 A HN 0.209 nan 8.150 nan 0.000 0.442 195 L N -1.071 120.000 121.223 -0.253 0.000 2.201 195 L HA -0.057 4.283 4.340 0.000 0.000 0.212 195 L C 1.784 178.589 176.870 -0.108 0.000 1.105 195 L CA 0.780 55.443 54.840 -0.295 0.000 0.775 195 L CB -0.226 41.321 42.059 -0.853 0.000 0.913 195 L HN 0.332 nan 8.230 nan 0.000 0.440 196 L N -1.246 119.910 121.223 -0.112 0.000 2.766 196 L HA 0.063 4.403 4.340 0.000 0.000 0.242 196 L C 2.089 178.945 176.870 -0.023 0.000 1.136 196 L CA -0.025 54.815 54.840 0.000 0.000 0.933 196 L CB 0.047 42.067 42.059 -0.066 0.000 1.241 196 L HN 0.093 nan 8.230 nan 0.000 0.522 197 K N -0.076 120.258 120.400 -0.111 0.000 2.209 197 K HA -0.159 4.161 4.320 0.000 0.000 0.204 197 K C 1.121 177.772 176.600 0.085 0.000 1.048 197 K CA 1.177 57.402 56.287 -0.104 0.000 0.940 197 K CB 0.150 32.488 32.500 -0.269 0.000 0.729 197 K HN 0.338 nan 8.250 nan 0.000 0.451 198 H N -0.553 118.554 119.070 0.062 0.000 2.505 198 H HA 0.165 4.721 4.556 0.000 0.000 0.289 198 H C -0.659 174.743 175.328 0.124 0.000 1.052 198 H CA -0.415 55.681 56.048 0.081 0.000 1.156 198 H CB -0.065 29.742 29.762 0.076 0.000 1.507 198 H HN -0.140 nan 8.280 nan 0.000 0.548 199 V N 2.414 122.487 119.914 0.264 0.000 2.521 199 V HA 0.041 4.162 4.120 0.000 0.000 0.286 199 V C 0.556 176.830 176.094 0.301 0.000 1.034 199 V CA -0.035 62.448 62.300 0.305 0.000 1.045 199 V CB 0.732 32.761 31.823 0.344 0.000 0.974 199 V HN 0.109 nan 8.190 nan 0.000 0.480 200 K N 3.894 124.448 120.400 0.257 0.000 2.307 200 K HA 0.304 4.624 4.320 0.000 0.000 0.263 200 K C -0.140 176.549 176.600 0.148 0.000 0.973 200 K CA -0.550 55.843 56.287 0.178 0.000 0.846 200 K CB 1.141 33.692 32.500 0.084 0.000 1.100 200 K HN 0.826 nan 8.250 nan 0.000 0.438 201 H N 3.938 122.934 119.070 -0.125 0.000 3.091 201 H HA 0.004 4.560 4.556 0.000 0.000 0.289 201 H C 0.943 176.052 175.328 -0.365 0.000 0.995 201 H CA -0.023 55.659 56.048 -0.609 0.000 1.461 201 H CB 0.595 29.809 29.762 -0.913 0.000 1.510 201 H HN 0.500 nan 8.280 nan 0.000 0.546 202 M N 4.448 123.934 119.600 -0.189 0.000 2.132 202 M HA -0.119 4.361 4.480 0.000 0.000 0.263 202 M C 1.120 177.212 176.300 -0.347 0.000 1.065 202 M CA 1.107 56.276 55.300 -0.219 0.000 1.122 202 M CB 0.128 32.629 32.600 -0.164 0.000 1.365 202 M HN 0.755 nan 8.290 nan 0.000 0.411 203 L N -0.055 120.840 121.223 -0.547 0.000 3.730 203 L HA -0.259 4.081 4.340 0.000 0.000 0.410 203 L C -0.137 176.562 176.870 -0.285 0.000 1.234 203 L CA -0.256 54.248 54.840 -0.560 0.000 0.911 203 L CB -2.080 39.633 42.059 -0.577 0.000 1.942 203 L HN 0.297 nan 8.230 nan 0.000 0.860 204 L N -1.922 119.173 121.223 -0.213 0.000 2.876 204 L HA 0.544 4.884 4.340 0.000 0.000 0.227 204 L C 0.906 177.714 176.870 -0.103 0.000 2.036 204 L CA -1.030 53.724 54.840 -0.143 0.000 2.532 204 L CB 0.163 42.141 42.059 -0.135 0.000 2.567 204 L HN -0.042 nan 8.230 nan 0.000 0.601 205 L N -0.830 120.351 121.223 -0.070 0.000 2.946 205 L HA 0.332 4.672 4.340 0.000 0.000 0.189 205 L C -0.233 176.637 176.870 0.001 0.000 1.249 205 L CA -0.127 54.700 54.840 -0.021 0.000 1.098 205 L CB 0.322 42.387 42.059 0.009 0.000 2.064 205 L HN 0.442 nan 8.230 nan 0.000 0.522 206 T N 0.140 114.746 114.554 0.086 0.000 3.418 206 T HA 0.212 4.562 4.350 0.000 0.000 0.315 206 T C -0.410 174.481 174.700 0.318 0.000 1.447 206 T CA -0.475 61.737 62.100 0.187 0.000 1.641 206 T CB -0.294 68.665 68.868 0.152 0.000 0.904 206 T HN 0.262 nan 8.240 nan 0.000 0.640 207 N N 1.963 120.885 118.700 0.370 0.000 3.124 207 N HA 0.120 4.860 4.740 0.000 0.000 0.284 207 N C 1.287 176.963 175.510 0.276 0.000 1.209 207 N CA -0.023 53.235 53.050 0.346 0.000 1.149 207 N CB 0.795 39.481 38.487 0.332 0.000 1.434 207 N HN 0.403 nan 8.380 nan 0.000 0.529 208 T N -0.460 114.149 114.554 0.092 0.000 2.821 208 T HA -0.046 4.304 4.350 0.000 0.000 0.267 208 T C 1.582 176.011 174.700 -0.453 0.000 1.046 208 T CA 0.954 62.785 62.100 -0.450 0.000 1.139 208 T CB -0.184 68.228 68.868 -0.761 0.000 0.871 208 T HN 0.331 nan 8.240 nan 0.000 0.454 209 F N 1.757 121.660 119.950 -0.080 0.000 2.075 209 F HA 0.026 4.554 4.527 0.001 0.000 0.297 209 F C 2.811 178.578 175.800 -0.055 0.000 1.113 209 F CA 1.275 59.301 58.000 0.044 0.000 1.218 209 F CB -0.979 38.119 39.000 0.163 0.000 0.984 209 F HN 0.230 nan 8.300 nan 0.000 0.472 210 G N -0.598 108.307 108.800 0.176 0.000 2.440 210 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 210 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 210 G C 1.848 176.418 174.900 -0.551 0.000 1.154 210 G CA 0.889 45.985 45.100 -0.006 0.000 0.767 210 G HN 0.477 nan 8.290 nan 0.000 0.552 211 A N 0.808 123.265 122.820 -0.606 0.000 1.877 211 A HA 0.015 4.335 4.320 0.000 0.000 0.216 211 A C 2.416 179.737 177.584 -0.438 0.000 1.186 211 A CA 1.413 52.995 52.037 -0.759 0.000 0.620 211 A CB -0.406 18.166 19.000 -0.714 0.000 0.822 211 A HN 0.370 nan 8.150 nan 0.000 0.443 212 I N 0.024 120.370 120.570 -0.373 0.000 2.226 212 I HA -0.253 3.917 4.170 0.000 0.000 0.245 212 I C 2.168 178.228 176.117 -0.095 0.000 1.100 212 I CA 1.085 62.259 61.300 -0.210 0.000 1.374 212 I CB -0.408 37.471 38.000 -0.201 0.000 1.057 212 I HN 0.345 nan 8.210 nan 0.000 0.413 213 N N 0.179 118.829 118.700 -0.083 0.000 2.166 213 N HA -0.240 4.500 4.740 0.000 0.000 0.186 213 N C 1.866 177.350 175.510 -0.042 0.000 1.019 213 N CA 1.350 54.383 53.050 -0.028 0.000 0.856 213 N CB -0.323 38.172 38.487 0.014 0.000 0.993 213 N HN 0.407 nan 8.380 nan 0.000 0.426 214 Y N 1.836 121.974 120.300 -0.270 0.000 2.224 214 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 214 Y C 2.224 178.045 175.900 -0.132 0.000 1.146 214 Y CA 1.076 59.029 58.100 -0.245 0.000 1.182 214 Y CB -0.282 37.882 38.460 -0.494 0.000 0.983 214 Y HN -0.225 nan 8.280 nan 0.000 0.524 215 V N 0.417 120.272 119.914 -0.099 0.000 2.307 215 V HA -0.296 3.825 4.120 0.000 0.000 0.245 215 V C 2.687 178.775 176.094 -0.011 0.000 1.045 215 V CA 1.759 63.989 62.300 -0.117 0.000 1.024 215 V CB -1.494 30.323 31.823 -0.010 0.000 0.651 215 V HN 0.565 nan 8.190 nan 0.000 0.449 216 A N 0.592 123.453 122.820 0.068 0.000 1.902 216 A HA -0.235 4.085 4.320 0.000 0.000 0.217 216 A C 2.462 180.094 177.584 0.080 0.000 1.181 216 A CA 2.783 54.906 52.037 0.144 0.000 0.623 216 A CB -0.815 18.221 19.000 0.059 0.000 0.818 216 A HN 0.641 nan 8.150 nan 0.000 0.443 217 T N -4.295 110.245 114.554 -0.023 0.000 3.033 217 T HA 0.103 4.453 4.350 0.000 0.000 0.248 217 T C 1.305 175.944 174.700 -0.102 0.000 1.040 217 T CA 1.020 63.096 62.100 -0.040 0.000 1.133 217 T CB 0.057 68.906 68.868 -0.032 0.000 0.895 217 T HN 0.299 nan 8.240 nan 0.000 0.465 218 E N 0.525 120.564 120.200 -0.267 0.000 2.489 218 E HA 0.296 4.646 4.350 0.000 0.000 0.204 218 E C 1.765 178.148 176.600 -0.362 0.000 1.006 218 E CA 0.172 56.350 56.400 -0.371 0.000 0.936 218 E CB 0.965 30.280 29.700 -0.642 0.000 1.002 218 E HN 0.440 nan 8.360 nan 0.000 0.488 219 V N -0.501 119.223 119.914 -0.317 0.000 3.013 219 V HA 0.133 4.253 4.120 0.000 0.000 0.238 219 V C 0.695 176.717 176.094 -0.120 0.000 1.161 219 V CA 0.275 62.400 62.300 -0.291 0.000 1.170 219 V CB 0.034 31.599 31.823 -0.430 0.000 0.917 219 V HN 0.053 nan 8.190 nan 0.000 0.478 220 F N 2.690 122.674 119.950 0.056 0.000 2.661 220 F HA 0.453 4.980 4.527 -0.000 0.000 0.356 220 F C 0.753 176.569 175.800 0.025 0.000 1.244 220 F CA 0.134 58.186 58.000 0.087 0.000 1.290 220 F CB -0.275 38.736 39.000 0.020 0.000 1.677 220 F HN 0.012 nan 8.300 nan 0.000 0.649 221 R N 0.532 121.140 120.500 0.180 0.000 2.698 221 R HA 0.196 4.536 4.340 0.000 0.000 0.275 221 R C 0.876 177.231 176.300 0.092 0.000 1.001 221 R CA -0.843 55.316 56.100 0.098 0.000 0.896 221 R CB 1.581 31.913 30.300 0.053 0.000 1.218 221 R HN 0.335 nan 8.270 nan 0.000 0.462 222 E N 1.378 121.610 120.200 0.053 0.000 2.114 222 E HA -0.340 4.010 4.350 0.000 0.000 0.199 222 E C 1.142 177.775 176.600 0.056 0.000 1.008 222 E CA 1.724 58.149 56.400 0.041 0.000 0.810 222 E CB 0.169 29.882 29.700 0.022 0.000 0.739 222 E HN 0.589 nan 8.360 nan 0.000 0.456 223 E N 0.426 120.656 120.200 0.051 0.000 2.160 223 E HA -0.173 4.177 4.350 0.000 0.000 0.195 223 E C 1.525 178.165 176.600 0.066 0.000 0.991 223 E CA 0.705 57.134 56.400 0.048 0.000 0.810 223 E CB 0.126 29.849 29.700 0.037 0.000 0.742 223 E HN 0.238 nan 8.360 nan 0.000 0.466 224 L N -0.928 120.353 121.223 0.095 0.000 2.700 224 L HA 0.264 4.604 4.340 0.000 0.000 0.234 224 L C 1.223 178.236 176.870 0.239 0.000 1.156 224 L CA 0.518 55.433 54.840 0.126 0.000 0.946 224 L CB 0.486 42.592 42.059 0.078 0.000 1.216 224 L HN 0.371 nan 8.230 nan 0.000 0.493 225 G N 0.450 109.369 108.800 0.199 0.000 2.159 225 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 225 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 225 G C 0.473 175.443 174.900 0.117 0.000 0.986 225 G CA -0.011 45.206 45.100 0.195 0.000 0.651 225 G HN 0.483 nan 8.290 nan 0.000 0.523 226 A N 0.244 123.113 122.820 0.082 0.000 2.498 226 A HA 0.634 4.954 4.320 0.000 0.000 0.239 226 A C 0.779 178.267 177.584 -0.160 0.000 1.068 226 A CA 0.333 52.217 52.037 -0.255 0.000 0.766 226 A CB 0.181 19.150 19.000 -0.051 0.000 1.003 226 A HN 0.539 nan 8.150 nan 0.000 0.497 227 R N 3.083 123.445 120.500 -0.230 0.000 2.202 227 R HA 0.290 4.630 4.340 0.000 0.000 0.334 227 R C -2.030 174.197 176.300 -0.122 0.000 1.036 227 R CA -1.579 54.435 56.100 -0.143 0.000 0.878 227 R CB 0.771 30.981 30.300 -0.150 0.000 1.067 227 R HN 0.479 nan 8.270 nan 0.000 0.457 228 P HA -0.189 nan 4.420 nan 0.000 0.218 228 P C 0.119 177.364 177.300 -0.092 0.000 1.148 228 P CA 1.261 64.318 63.100 -0.072 0.000 0.822 228 P CB 0.255 31.925 31.700 -0.051 0.000 0.784 229 D N -1.890 118.454 120.400 -0.094 0.000 2.369 229 D HA 0.185 4.825 4.640 0.000 0.000 0.211 229 D C 0.679 176.908 176.300 -0.117 0.000 1.077 229 D CA -0.229 53.714 54.000 -0.096 0.000 0.842 229 D CB -0.807 39.947 40.800 -0.077 0.000 0.947 229 D HN 0.036 nan 8.370 nan 0.000 0.509 230 A N 0.498 123.233 122.820 -0.142 0.000 2.406 230 A HA 0.382 4.702 4.320 0.000 0.000 0.243 230 A C 0.532 178.009 177.584 -0.179 0.000 1.082 230 A CA -0.108 51.829 52.037 -0.168 0.000 0.786 230 A CB 0.011 18.888 19.000 -0.204 0.000 1.029 230 A HN 0.101 nan 8.150 nan 0.000 0.495 231 T N 2.615 117.063 114.554 -0.176 0.000 2.814 231 T HA 0.244 4.594 4.350 0.000 0.000 0.297 231 T C 0.092 174.679 174.700 -0.187 0.000 0.956 231 T CA 0.281 62.281 62.100 -0.168 0.000 1.123 231 T CB 0.034 68.821 68.868 -0.134 0.000 0.902 231 T HN 0.508 nan 8.240 nan 0.000 0.528 232 K N 2.624 122.878 120.400 -0.244 0.000 2.211 232 K HA 0.586 4.906 4.320 0.000 0.000 0.275 232 K C -0.863 175.661 176.600 -0.126 0.000 1.024 232 K CA -0.666 55.424 56.287 -0.329 0.000 0.887 232 K CB 1.405 33.372 32.500 -0.889 0.000 1.084 232 K HN 0.275 nan 8.250 nan 0.000 0.463 233 V N 4.072 124.037 119.914 0.086 0.000 2.638 233 V HA 0.339 4.459 4.120 0.000 0.000 0.306 233 V C -1.162 175.089 176.094 0.263 0.000 1.052 233 V CA -1.032 61.371 62.300 0.172 0.000 0.885 233 V CB 1.789 33.724 31.823 0.187 0.000 0.999 233 V HN 0.515 nan 8.190 nan 0.000 0.424 234 L N 5.895 127.264 121.223 0.242 0.000 2.341 234 L HA 0.666 5.006 4.340 0.000 0.000 0.278 234 L C -0.791 176.220 176.870 0.235 0.000 1.005 234 L CA -0.320 54.651 54.840 0.219 0.000 0.818 234 L CB 1.614 43.788 42.059 0.192 0.000 1.259 234 L HN 0.442 nan 8.230 nan 0.000 0.418 235 I N 6.821 127.498 120.570 0.178 0.000 2.405 235 I HA 0.330 4.500 4.170 0.000 0.000 0.280 235 I C -0.177 176.119 176.117 0.298 0.000 1.027 235 I CA -0.318 61.133 61.300 0.252 0.000 1.161 235 I CB 1.030 39.157 38.000 0.212 0.000 1.300 235 I HN 0.498 nan 8.210 nan 0.000 0.463 236 I N 6.847 127.569 120.570 0.254 0.000 2.342 236 I HA 0.368 4.538 4.170 0.000 0.000 0.291 236 I C 0.088 176.364 176.117 0.265 0.000 1.010 236 I CA -0.200 61.238 61.300 0.230 0.000 1.308 236 I CB 1.028 39.078 38.000 0.085 0.000 1.400 236 I HN 0.315 nan 8.210 nan 0.000 0.488 237 I N 5.480 126.257 120.570 0.345 0.000 2.418 237 I HA 0.417 4.587 4.170 0.000 0.000 0.287 237 I C -0.092 176.209 176.117 0.307 0.000 1.008 237 I CA -0.195 61.271 61.300 0.276 0.000 1.104 237 I CB 1.968 40.129 38.000 0.268 0.000 1.264 237 I HN 0.503 nan 8.210 nan 0.000 0.438 238 T N 3.058 117.755 114.554 0.238 0.000 2.900 238 T HA 0.270 4.620 4.350 0.000 0.000 0.303 238 T C -0.484 174.418 174.700 0.336 0.000 1.142 238 T CA -0.511 61.762 62.100 0.289 0.000 1.007 238 T CB 1.453 70.536 68.868 0.358 0.000 1.156 238 T HN 0.768 nan 8.240 nan 0.000 0.490 239 D N 1.331 121.926 120.400 0.326 0.000 2.501 239 D HA 0.357 4.997 4.640 0.000 0.000 0.224 239 D C 0.470 176.784 176.300 0.024 0.000 1.202 239 D CA -0.253 53.939 54.000 0.320 0.000 0.829 239 D CB 0.283 41.297 40.800 0.357 0.000 1.023 239 D HN 0.761 nan 8.370 nan 0.000 0.499 240 G N -0.412 108.470 108.800 0.136 0.000 2.576 240 G HA2 0.334 4.294 3.960 0.000 0.000 0.290 240 G HA3 0.334 4.294 3.960 0.000 0.000 0.290 240 G C -1.215 173.813 174.900 0.212 0.000 1.442 240 G CA -0.854 44.170 45.100 -0.126 0.000 0.792 240 G HN 0.014 nan 8.290 nan 0.000 0.491 241 E N -0.126 120.157 120.200 0.138 0.000 2.390 241 E HA 0.447 4.797 4.350 0.000 0.000 0.261 241 E C 0.756 177.520 176.600 0.272 0.000 1.076 241 E CA -0.025 56.548 56.400 0.289 0.000 0.905 241 E CB 1.227 31.062 29.700 0.225 0.000 0.984 241 E HN 0.713 nan 8.360 nan 0.000 0.427 242 A N 1.437 124.469 122.820 0.355 0.000 2.531 242 A HA 0.022 4.343 4.320 0.000 0.000 0.236 242 A C 1.081 178.838 177.584 0.288 0.000 1.062 242 A CA 0.259 52.503 52.037 0.344 0.000 0.760 242 A CB 0.006 19.317 19.000 0.518 0.000 0.995 242 A HN 0.747 nan 8.150 nan 0.000 0.501 243 T N -1.227 113.474 114.554 0.246 0.000 3.060 243 T HA 0.170 4.520 4.350 0.000 0.000 0.249 243 T C 0.275 175.088 174.700 0.187 0.000 1.079 243 T CA 0.520 62.730 62.100 0.183 0.000 1.013 243 T CB -0.372 68.574 68.868 0.130 0.000 0.975 243 T HN 0.801 nan 8.240 nan 0.000 0.518 244 D N 1.558 122.116 120.400 0.263 0.000 2.650 244 D HA 0.645 5.285 4.640 0.000 0.000 0.255 244 D C -0.270 176.155 176.300 0.208 0.000 1.135 244 D CA -0.744 53.389 54.000 0.223 0.000 1.099 244 D CB 1.249 42.190 40.800 0.235 0.000 1.273 244 D HN 0.299 nan 8.370 nan 0.000 0.628 245 S N -3.299 112.371 115.700 -0.051 0.000 2.705 245 S HA 0.879 5.349 4.470 0.000 0.000 0.280 245 S C 0.299 174.422 174.600 -0.796 0.000 1.174 245 S CA -0.210 57.673 58.200 -0.528 0.000 0.823 245 S CB 1.610 64.654 63.200 -0.260 0.000 1.162 245 S HN 1.482 nan 8.310 nan 0.000 0.487 246 G N 0.979 109.170 108.800 -1.015 0.000 2.204 246 G HA2 0.254 4.214 3.960 0.000 0.000 0.153 246 G HA3 0.254 4.214 3.960 0.000 0.000 0.153 246 G C -1.384 173.267 174.900 -0.415 0.000 1.295 246 G CA 0.039 44.819 45.100 -0.534 0.000 1.257 246 G HN 1.750 nan 8.290 nan 0.000 0.495 247 N N -1.102 117.594 118.700 -0.007 0.000 2.732 247 N HA 0.647 5.387 4.740 0.000 0.000 0.259 247 N C -0.101 175.611 175.510 0.337 0.000 1.402 247 N CA -0.402 52.786 53.050 0.230 0.000 0.829 247 N CB 1.460 40.002 38.487 0.092 0.000 1.495 247 N HN 1.384 nan 8.380 nan 0.000 0.511 248 I N -3.818 116.908 120.570 0.260 0.000 3.424 248 I HA 0.497 4.667 4.170 0.000 0.000 0.339 248 I C -0.475 175.689 176.117 0.079 0.000 1.549 248 I CA -0.493 60.907 61.300 0.166 0.000 1.049 248 I CB 0.335 38.422 38.000 0.145 0.000 1.439 248 I HN 0.239 nan 8.210 nan 0.000 0.500 249 D N 2.851 123.291 120.400 0.066 0.000 2.158 249 D HA -0.197 4.443 4.640 0.000 0.000 0.197 249 D C 2.243 178.549 176.300 0.011 0.000 0.995 249 D CA 1.903 55.920 54.000 0.028 0.000 0.846 249 D CB 0.203 41.017 40.800 0.023 0.000 0.941 249 D HN 0.633 nan 8.370 nan 0.000 0.456 250 A N 0.083 122.915 122.820 0.020 0.000 2.168 250 A HA 0.191 4.511 4.320 0.000 0.000 0.215 250 A C 1.897 179.477 177.584 -0.006 0.000 1.152 250 A CA 1.314 53.355 52.037 0.007 0.000 0.716 250 A CB -0.062 18.948 19.000 0.017 0.000 0.794 250 A HN 0.192 nan 8.150 nan 0.000 0.465 251 A N -1.556 121.261 122.820 -0.005 0.000 2.500 251 A HA 0.513 4.833 4.320 0.000 0.000 0.267 251 A C 1.755 179.302 177.584 -0.061 0.000 1.290 251 A CA 0.919 52.942 52.037 -0.024 0.000 0.928 251 A CB -0.524 18.477 19.000 0.001 0.000 1.066 251 A HN 0.472 nan 8.150 nan 0.000 0.516 252 K N 0.041 120.405 120.400 -0.061 0.000 2.283 252 K HA -0.140 4.180 4.320 0.000 0.000 0.202 252 K C 1.250 177.784 176.600 -0.111 0.000 1.048 252 K CA 1.755 57.995 56.287 -0.079 0.000 0.948 252 K CB -0.721 31.743 32.500 -0.060 0.000 0.742 252 K HN 0.502 nan 8.250 nan 0.000 0.458 253 D N -0.992 119.332 120.400 -0.126 0.000 2.340 253 D HA 0.190 4.830 4.640 0.000 0.000 0.220 253 D C -0.288 175.888 176.300 -0.206 0.000 1.039 253 D CA -0.096 53.811 54.000 -0.155 0.000 0.866 253 D CB -0.061 40.644 40.800 -0.158 0.000 0.913 253 D HN 0.539 nan 8.370 nan 0.000 0.523 254 I N 1.232 121.679 120.570 -0.204 0.000 2.359 254 I HA 0.232 4.402 4.170 0.000 0.000 0.294 254 I C 0.079 176.091 176.117 -0.174 0.000 0.987 254 I CA -0.816 60.354 61.300 -0.217 0.000 1.225 254 I CB 1.985 39.876 38.000 -0.181 0.000 1.366 254 I HN -0.171 nan 8.210 nan 0.000 0.466 255 I N 6.494 126.978 120.570 -0.144 0.000 2.421 255 I HA 0.166 4.336 4.170 0.000 0.000 0.291 255 I C 0.161 176.212 176.117 -0.110 0.000 1.089 255 I CA 0.032 61.225 61.300 -0.179 0.000 1.354 255 I CB -0.097 37.890 38.000 -0.022 0.000 1.413 255 I HN 0.476 nan 8.210 nan 0.000 0.513 256 R N 5.918 126.250 120.500 -0.280 0.000 2.295 256 R HA 0.518 4.858 4.340 0.000 0.000 0.324 256 R C -1.350 174.873 176.300 -0.128 0.000 0.968 256 R CA -0.576 55.462 56.100 -0.103 0.000 0.837 256 R CB 1.275 31.520 30.300 -0.092 0.000 1.133 256 R HN 0.375 nan 8.270 nan 0.000 0.450 257 Y N 2.260 122.645 120.300 0.142 0.000 2.420 257 Y HA 0.545 5.095 4.550 0.001 0.000 0.334 257 Y C 0.049 176.038 175.900 0.148 0.000 1.094 257 Y CA -0.997 57.232 58.100 0.216 0.000 1.126 257 Y CB 1.629 40.233 38.460 0.240 0.000 1.217 257 Y HN 0.431 nan 8.280 nan 0.000 0.462 258 I N 3.744 124.482 120.570 0.280 0.000 2.534 258 I HA 0.484 4.654 4.170 0.000 0.000 0.288 258 I C -1.633 174.555 176.117 0.118 0.000 1.077 258 I CA -0.603 60.803 61.300 0.176 0.000 1.051 258 I CB 1.039 39.119 38.000 0.134 0.000 1.234 258 I HN 0.523 nan 8.210 nan 0.000 0.425 259 I N 7.395 128.016 120.570 0.085 0.000 2.330 259 I HA 0.448 4.618 4.170 0.000 0.000 0.289 259 I C 0.555 176.624 176.117 -0.080 0.000 1.001 259 I CA -0.474 60.819 61.300 -0.011 0.000 1.193 259 I CB 1.477 39.456 38.000 -0.036 0.000 1.345 259 I HN 0.627 nan 8.210 nan 0.000 0.461 260 G N 7.436 116.100 108.800 -0.228 0.000 2.332 260 G HA2 0.752 4.712 3.960 0.000 0.000 0.310 260 G HA3 0.752 4.712 3.960 0.000 0.000 0.310 260 G C -0.652 174.130 174.900 -0.197 0.000 1.123 260 G CA -0.404 44.431 45.100 -0.441 0.000 0.873 260 G HN 0.522 nan 8.290 nan 0.000 0.460 261 I N 1.665 122.257 120.570 0.038 0.000 2.498 261 I HA 0.725 4.895 4.170 0.000 0.000 0.290 261 I C 0.633 176.774 176.117 0.040 0.000 1.032 261 I CA -0.336 60.868 61.300 -0.161 0.000 1.073 261 I CB 1.916 39.455 38.000 -0.767 0.000 1.251 261 I HN 0.981 nan 8.210 nan 0.000 0.426 262 G N 4.806 113.628 108.800 0.038 0.000 2.549 262 G HA2 -0.167 3.793 3.960 0.000 0.000 0.404 262 G HA3 -0.167 3.793 3.960 0.000 0.000 0.404 262 G C 0.078 175.090 174.900 0.187 0.000 1.292 262 G CA -0.551 44.632 45.100 0.137 0.000 0.935 262 G HN 0.654 nan 8.290 nan 0.000 0.512 263 K N -0.381 120.115 120.400 0.160 0.000 2.362 263 K HA -0.032 4.288 4.320 0.000 0.000 0.200 263 K C 1.758 178.339 176.600 -0.032 0.000 1.046 263 K CA 1.125 57.448 56.287 0.061 0.000 0.952 263 K CB -0.154 32.355 32.500 0.015 0.000 0.753 263 K HN 0.578 nan 8.250 nan 0.000 0.466 264 H N -0.951 118.048 119.070 -0.119 0.000 2.521 264 H HA -0.062 4.494 4.556 0.000 0.000 0.286 264 H C 0.401 175.407 175.328 -0.536 0.000 1.034 264 H CA 0.905 56.740 56.048 -0.354 0.000 1.278 264 H CB 0.135 29.588 29.762 -0.514 0.000 1.386 264 H HN 0.161 nan 8.280 nan 0.000 0.567 265 F N 0.360 120.395 119.950 0.142 0.000 2.908 265 F HA 0.182 4.709 4.527 0.000 0.000 0.328 265 F C 1.699 177.532 175.800 0.055 0.000 1.211 265 F CA -0.305 57.751 58.000 0.093 0.000 1.291 265 F CB 0.520 39.571 39.000 0.086 0.000 0.962 265 F HN -0.066 nan 8.300 nan 0.000 0.505 266 Q N 0.196 120.076 119.800 0.134 0.000 2.119 266 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 266 Q C 1.280 177.332 176.000 0.086 0.000 0.972 266 Q CA 1.405 57.261 55.803 0.089 0.000 0.847 266 Q CB 0.080 28.839 28.738 0.035 0.000 0.903 266 Q HN 0.435 nan 8.270 nan 0.000 0.433 267 T N -2.257 112.347 114.554 0.085 0.000 2.922 267 T HA 0.223 4.573 4.350 0.000 0.000 0.285 267 T C 0.626 175.378 174.700 0.087 0.000 1.005 267 T CA -0.683 61.458 62.100 0.068 0.000 1.061 267 T CB 1.663 70.559 68.868 0.046 0.000 1.007 267 T HN -0.056 nan 8.240 nan 0.000 0.502 268 K N 1.130 121.565 120.400 0.058 0.000 2.063 268 K HA -0.154 4.167 4.320 0.000 0.000 0.208 268 K C 1.916 178.533 176.600 0.028 0.000 1.048 268 K CA 1.831 58.145 56.287 0.044 0.000 0.928 268 K CB -0.492 32.026 32.500 0.028 0.000 0.713 268 K HN 0.743 nan 8.250 nan 0.000 0.442 269 E N 0.113 120.331 120.200 0.030 0.000 2.085 269 E HA -0.186 4.165 4.350 0.000 0.000 0.194 269 E C 2.033 178.667 176.600 0.056 0.000 0.994 269 E CA 1.791 58.204 56.400 0.022 0.000 0.801 269 E CB -0.380 29.335 29.700 0.025 0.000 0.743 269 E HN 0.545 nan 8.360 nan 0.000 0.453 270 S N 0.339 116.109 115.700 0.116 0.000 2.383 270 S HA -0.239 4.231 4.470 0.000 0.000 0.227 270 S C 1.964 176.780 174.600 0.361 0.000 1.026 270 S CA 1.086 59.425 58.200 0.231 0.000 0.981 270 S CB -0.302 63.029 63.200 0.218 0.000 0.818 270 S HN 0.232 nan 8.310 nan 0.000 0.472 271 Q N 0.757 120.707 119.800 0.249 0.000 2.084 271 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 271 Q C 2.338 178.310 176.000 -0.048 0.000 0.978 271 Q CA 1.372 57.248 55.803 0.121 0.000 0.844 271 Q CB -0.210 28.584 28.738 0.094 0.000 0.898 271 Q HN 0.523 nan 8.270 nan 0.000 0.426 272 E N 0.110 120.184 120.200 -0.209 0.000 2.160 272 E HA -0.175 4.176 4.350 0.000 0.000 0.195 272 E C 2.199 178.605 176.600 -0.323 0.000 0.991 272 E CA 1.745 57.797 56.400 -0.580 0.000 0.810 272 E CB -0.165 29.330 29.700 -0.343 0.000 0.742 272 E HN 0.543 nan 8.360 nan 0.000 0.466 273 T N -1.039 113.480 114.554 -0.059 0.000 2.881 273 T HA -0.081 4.269 4.350 0.000 0.000 0.270 273 T C 2.019 176.737 174.700 0.030 0.000 1.068 273 T CA 0.638 62.750 62.100 0.020 0.000 1.131 273 T CB -0.306 68.649 68.868 0.144 0.000 0.871 273 T HN 0.105 nan 8.240 nan 0.000 0.479 274 L N -0.195 121.112 121.223 0.139 0.000 2.376 274 L HA 0.038 4.378 4.340 0.000 0.000 0.219 274 L C 2.652 179.656 176.870 0.222 0.000 1.133 274 L CA 0.837 55.829 54.840 0.253 0.000 0.816 274 L CB -0.696 41.463 42.059 0.167 0.000 0.933 274 L HN 0.294 nan 8.230 nan 0.000 0.449 275 H N 1.011 120.055 119.070 -0.044 0.000 2.389 275 H HA -0.150 4.406 4.556 0.000 0.000 0.299 275 H C 2.096 177.357 175.328 -0.112 0.000 1.081 275 H CA 1.221 57.241 56.048 -0.047 0.000 1.345 275 H CB -0.143 29.601 29.762 -0.031 0.000 1.393 275 H HN 0.376 nan 8.280 nan 0.000 0.520 276 K N -0.002 120.322 120.400 -0.128 0.000 2.442 276 K HA -0.086 4.234 4.320 0.000 0.000 0.198 276 K C 0.748 177.165 176.600 -0.305 0.000 1.044 276 K CA 1.184 57.316 56.287 -0.259 0.000 0.948 276 K CB -0.115 32.162 32.500 -0.372 0.000 0.762 276 K HN 0.130 nan 8.250 nan 0.000 0.472 277 F N 1.364 121.268 119.950 -0.077 0.000 2.582 277 F HA 0.332 4.859 4.527 0.000 0.000 0.290 277 F C 1.310 177.041 175.800 -0.115 0.000 1.115 277 F CA -0.478 57.436 58.000 -0.144 0.000 1.445 277 F CB 0.063 38.965 39.000 -0.162 0.000 1.126 277 F HN 0.048 nan 8.300 nan 0.000 0.574 278 A N -0.477 122.381 122.820 0.064 0.000 2.281 278 A HA 0.634 4.954 4.320 0.000 0.000 0.329 278 A C 0.436 177.901 177.584 -0.199 0.000 1.122 278 A CA -0.453 51.556 52.037 -0.046 0.000 0.850 278 A CB 0.298 19.306 19.000 0.013 0.000 1.207 278 A HN 0.019 nan 8.150 nan 0.000 0.495 279 S N 0.039 115.450 115.700 -0.483 0.000 2.589 279 S HA 0.239 4.709 4.470 0.000 0.000 0.265 279 S C 0.024 174.361 174.600 -0.438 0.000 1.342 279 S CA -0.154 57.596 58.200 -0.751 0.000 1.005 279 S CB 0.293 62.518 63.200 -1.624 0.000 0.909 279 S HN 0.533 nan 8.310 nan 0.000 0.555 280 K N 2.152 122.403 120.400 -0.249 0.000 2.138 280 K HA 0.453 4.773 4.320 0.000 0.000 0.263 280 K C -2.455 174.276 176.600 0.218 0.000 0.965 280 K CA -1.720 54.575 56.287 0.013 0.000 0.868 280 K CB 0.660 33.144 32.500 -0.027 0.000 1.083 280 K HN 0.381 nan 8.250 nan 0.000 0.443 281 P HA 0.137 nan 4.420 nan 0.000 0.282 281 P C -0.053 177.285 177.300 0.062 0.000 1.259 281 P CA -0.425 62.724 63.100 0.082 0.000 0.826 281 P CB 1.370 33.086 31.700 0.026 0.000 1.064 282 A N 1.968 124.723 122.820 -0.109 0.000 1.940 282 A HA -0.193 4.127 4.320 0.000 0.000 0.219 282 A C 2.185 179.675 177.584 -0.156 0.000 1.176 282 A CA 2.377 54.240 52.037 -0.290 0.000 0.631 282 A CB -1.771 16.698 19.000 -0.886 0.000 0.814 282 A HN 0.687 nan 8.150 nan 0.000 0.446 283 S N -0.349 115.292 115.700 -0.099 0.000 2.419 283 S HA -0.240 4.230 4.470 0.000 0.000 0.235 283 S C 1.770 176.309 174.600 -0.102 0.000 1.019 283 S CA 1.597 59.756 58.200 -0.068 0.000 0.982 283 S CB -0.295 62.880 63.200 -0.041 0.000 0.789 283 S HN 0.781 nan 8.310 nan 0.000 0.490 284 E N -0.045 120.047 120.200 -0.181 0.000 2.166 284 E HA 0.111 4.461 4.350 0.000 0.000 0.192 284 E C 0.857 177.168 176.600 -0.482 0.000 0.967 284 E CA 0.356 56.520 56.400 -0.393 0.000 0.840 284 E CB 0.029 29.323 29.700 -0.677 0.000 0.795 284 E HN 0.661 nan 8.360 nan 0.000 0.470 285 F N 0.445 120.328 119.950 -0.112 0.000 2.678 285 F HA 0.253 4.780 4.527 0.001 0.000 0.305 285 F C -0.133 175.639 175.800 -0.047 0.000 1.090 285 F CA -0.446 57.438 58.000 -0.194 0.000 1.272 285 F CB 1.470 40.233 39.000 -0.396 0.000 1.060 285 F HN -0.191 nan 8.300 nan 0.000 0.576 286 V N 0.753 120.706 119.914 0.065 0.000 2.540 286 V HA 0.490 4.610 4.120 0.000 0.000 0.302 286 V C -0.650 175.465 176.094 0.035 0.000 1.035 286 V CA -0.854 61.470 62.300 0.041 0.000 0.873 286 V CB 1.927 33.719 31.823 -0.051 0.000 0.992 286 V HN -0.141 nan 8.190 nan 0.000 0.428 287 K N 4.576 124.996 120.400 0.034 0.000 2.397 287 K HA 0.681 5.001 4.320 0.000 0.000 0.253 287 K C -1.433 175.135 176.600 -0.053 0.000 0.932 287 K CA -0.466 55.824 56.287 0.004 0.000 0.795 287 K CB 1.307 33.820 32.500 0.021 0.000 1.159 287 K HN 0.482 nan 8.250 nan 0.000 0.424 288 I N 5.677 126.216 120.570 -0.052 0.000 2.433 288 I HA 0.410 4.580 4.170 0.000 0.000 0.292 288 I C -0.569 175.514 176.117 -0.056 0.000 1.001 288 I CA -0.789 60.461 61.300 -0.083 0.000 1.119 288 I CB 1.246 39.218 38.000 -0.046 0.000 1.289 288 I HN 0.530 nan 8.210 nan 0.000 0.438 289 L N 4.997 126.170 121.223 -0.082 0.000 2.341 289 L HA 0.394 4.734 4.340 0.000 0.000 0.278 289 L C 0.805 177.640 176.870 -0.058 0.000 1.005 289 L CA -0.666 54.120 54.840 -0.090 0.000 0.818 289 L CB 1.985 43.938 42.059 -0.177 0.000 1.259 289 L HN 0.435 nan 8.230 nan 0.000 0.418 290 D N 0.656 121.042 120.400 -0.024 0.000 2.149 290 D HA -0.082 4.559 4.640 0.000 0.000 0.198 290 D C 0.914 177.213 176.300 -0.000 0.000 0.990 290 D CA 1.482 55.488 54.000 0.010 0.000 0.839 290 D CB 0.269 41.081 40.800 0.020 0.000 0.948 290 D HN 0.727 nan 8.370 nan 0.000 0.460 291 T N -4.306 110.222 114.554 -0.043 0.000 2.816 291 T HA 0.331 4.681 4.350 0.000 0.000 0.299 291 T C 0.371 175.006 174.700 -0.109 0.000 1.230 291 T CA -0.802 61.293 62.100 -0.009 0.000 1.007 291 T CB 0.261 69.176 68.868 0.077 0.000 1.289 291 T HN -0.182 nan 8.240 nan 0.000 0.508 292 F N 0.623 120.586 119.950 0.020 0.000 2.365 292 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 292 F C 2.331 178.123 175.800 -0.014 0.000 1.090 292 F CA 0.801 58.797 58.000 -0.006 0.000 1.408 292 F CB -0.526 38.475 39.000 0.003 0.000 1.060 292 F HN 0.594 nan 8.300 nan 0.000 0.534 293 E N 0.338 120.626 120.200 0.147 0.000 2.153 293 E HA -0.146 4.204 4.350 0.000 0.000 0.194 293 E C 1.876 178.504 176.600 0.047 0.000 0.988 293 E CA 0.814 57.267 56.400 0.087 0.000 0.811 293 E CB -0.256 29.488 29.700 0.074 0.000 0.746 293 E HN 0.081 nan 8.360 nan 0.000 0.466 294 K N 0.302 120.708 120.400 0.009 0.000 2.519 294 K HA -0.051 4.269 4.320 0.000 0.000 0.196 294 K C 1.832 178.410 176.600 -0.037 0.000 1.041 294 K CA 0.463 56.741 56.287 -0.015 0.000 0.954 294 K CB -0.183 32.293 32.500 -0.041 0.000 0.774 294 K HN 0.267 nan 8.250 nan 0.000 0.480 295 L N 0.783 121.965 121.223 -0.068 0.000 2.131 295 L HA -0.180 4.160 4.340 0.000 0.000 0.210 295 L C 2.255 179.205 176.870 0.133 0.000 1.092 295 L CA 1.285 56.048 54.840 -0.127 0.000 0.759 295 L CB -0.294 41.638 42.059 -0.212 0.000 0.903 295 L HN 0.166 nan 8.230 nan 0.000 0.435 296 K N 0.245 120.729 120.400 0.140 0.000 2.032 296 K HA -0.222 4.098 4.320 0.000 0.000 0.209 296 K C 1.632 178.351 176.600 0.198 0.000 1.048 296 K CA 2.157 58.561 56.287 0.194 0.000 0.927 296 K CB -0.319 32.254 32.500 0.121 0.000 0.712 296 K HN 0.338 nan 8.250 nan 0.000 0.441 297 D N 0.750 121.219 120.400 0.114 0.000 2.117 297 D HA -0.154 4.486 4.640 0.000 0.000 0.198 297 D C 1.738 178.091 176.300 0.089 0.000 0.982 297 D CA 0.633 54.679 54.000 0.077 0.000 0.828 297 D CB -0.066 40.757 40.800 0.039 0.000 0.967 297 D HN -0.023 nan 8.370 nan 0.000 0.464 298 L N -0.047 121.241 121.223 0.109 0.000 2.046 298 L HA -0.105 4.235 4.340 0.000 0.000 0.208 298 L C 1.824 178.869 176.870 0.291 0.000 1.077 298 L CA 1.461 56.387 54.840 0.144 0.000 0.747 298 L CB -0.685 41.410 42.059 0.060 0.000 0.896 298 L HN 0.035 nan 8.230 nan 0.000 0.432 299 F N 0.020 120.132 119.950 0.269 0.000 2.134 299 F HA -0.197 4.331 4.527 0.001 0.000 0.299 299 F C 2.286 178.118 175.800 0.055 0.000 1.097 299 F CA 2.010 60.123 58.000 0.188 0.000 1.264 299 F CB -0.911 38.174 39.000 0.142 0.000 1.001 299 F HN 0.091 nan 8.300 nan 0.000 0.479 300 T N 0.097 114.584 114.554 -0.111 0.000 2.684 300 T HA -0.250 4.101 4.350 0.000 0.000 0.267 300 T C 1.927 176.519 174.700 -0.179 0.000 1.036 300 T CA 1.695 63.670 62.100 -0.209 0.000 1.148 300 T CB -0.436 68.392 68.868 -0.067 0.000 0.863 300 T HN 0.428 nan 8.240 nan 0.000 0.436 301 E N 0.825 120.980 120.200 -0.076 0.000 2.051 301 E HA -0.125 4.225 4.350 0.000 0.000 0.192 301 E C 2.305 178.860 176.600 -0.075 0.000 0.991 301 E CA 0.879 57.247 56.400 -0.053 0.000 0.799 301 E CB -0.275 29.423 29.700 -0.004 0.000 0.748 301 E HN 0.454 nan 8.360 nan 0.000 0.449 302 L N 0.836 122.023 121.223 -0.060 0.000 2.013 302 L HA -0.278 4.062 4.340 0.000 0.000 0.212 302 L C 2.472 179.250 176.870 -0.154 0.000 1.073 302 L CA 1.727 56.533 54.840 -0.056 0.000 0.753 302 L CB -0.220 41.862 42.059 0.039 0.000 0.890 302 L HN 0.241 nan 8.230 nan 0.000 0.432 303 Q N -0.310 119.314 119.800 -0.292 0.000 2.226 303 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 303 Q C 1.934 177.777 176.000 -0.260 0.000 0.975 303 Q CA 1.495 57.108 55.803 -0.318 0.000 0.866 303 Q CB -0.007 28.457 28.738 -0.457 0.000 0.915 303 Q HN 0.519 nan 8.270 nan 0.000 0.440 304 K N 0.109 120.382 120.400 -0.211 0.000 2.504 304 K HA -0.027 4.293 4.320 0.000 0.000 0.195 304 K C 1.084 177.550 176.600 -0.223 0.000 1.036 304 K CA 0.498 56.669 56.287 -0.193 0.000 0.984 304 K CB 0.360 32.794 32.500 -0.109 0.000 0.788 304 K HN -0.062 nan 8.250 nan 0.000 0.488 305 K N 0.564 120.858 120.400 -0.177 0.000 2.387 305 K HA 0.188 4.508 4.320 0.000 0.000 0.198 305 K C 0.187 176.681 176.600 -0.178 0.000 1.022 305 K CA 0.131 56.373 56.287 -0.074 0.000 1.128 305 K CB 0.396 32.915 32.500 0.032 0.000 0.853 305 K HN 0.133 nan 8.250 nan 0.000 0.523 306 I N 1.679 122.019 120.570 -0.384 0.000 2.352 306 I HA 0.117 4.287 4.170 0.000 0.000 0.290 306 I C -0.581 175.234 176.117 -0.503 0.000 1.036 306 I CA -0.403 60.724 61.300 -0.288 0.000 1.336 306 I CB 0.251 38.130 38.000 -0.201 0.000 1.407 306 I HN -0.056 nan 8.210 nan 0.000 0.497 307 Y N 4.028 124.342 120.300 0.024 0.000 2.553 307 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 307 Y C -0.182 175.739 175.900 0.036 0.000 1.019 307 Y CA -1.103 57.011 58.100 0.024 0.000 1.032 307 Y CB 1.678 40.150 38.460 0.020 0.000 1.284 307 Y HN 0.074 nan 8.280 nan 0.000 0.466 308 V N 4.925 124.959 119.914 0.200 0.000 2.455 308 V HA 0.204 4.324 4.120 0.000 0.000 0.273 308 V C 0.296 176.464 176.094 0.124 0.000 1.045 308 V CA -0.246 62.134 62.300 0.132 0.000 0.976 308 V CB -0.251 31.628 31.823 0.092 0.000 0.993 308 V HN 0.621 nan 8.190 nan 0.000 0.475 309 I N 0.000 120.628 120.570 0.096 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.335 61.300 0.058 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