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 3bqn_1_C 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 0.000 174.823 174.900 -0.128 0.000 0.946 128 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 129 N N 0.214 118.831 118.700 -0.138 0.000 2.529 129 N HA 0.529 5.269 4.740 0.000 0.000 0.278 129 N C -0.659 174.693 175.510 -0.264 0.000 1.146 129 N CA 0.023 52.959 53.050 -0.189 0.000 0.980 129 N CB 1.956 40.354 38.487 -0.148 0.000 1.124 129 N HN 0.279 nan 8.380 nan 0.000 0.458 130 V N 1.768 121.447 119.914 -0.393 0.000 2.443 130 V HA 0.211 4.331 4.120 0.000 0.000 0.293 130 V C -0.778 175.100 176.094 -0.360 0.000 1.021 130 V CA -0.885 61.154 62.300 -0.434 0.000 0.848 130 V CB 1.734 33.082 31.823 -0.792 0.000 0.998 130 V HN 0.464 nan 8.190 nan 0.000 0.424 131 D N 4.617 124.877 120.400 -0.232 0.000 2.329 131 D HA 0.514 5.154 4.640 0.000 0.000 0.232 131 D C -0.512 175.879 176.300 0.151 0.000 1.088 131 D CA 0.070 53.938 54.000 -0.219 0.000 0.835 131 D CB 2.121 42.663 40.800 -0.430 0.000 1.078 131 D HN 0.419 nan 8.370 nan 0.000 0.495 132 L N 2.610 123.925 121.223 0.154 0.000 2.341 132 L HA 0.507 4.847 4.340 0.000 0.000 0.278 132 L C -1.244 175.714 176.870 0.145 0.000 1.005 132 L CA -0.728 54.211 54.840 0.165 0.000 0.818 132 L CB 1.556 43.640 42.059 0.041 0.000 1.259 132 L HN 0.040 nan 8.230 nan 0.000 0.418 133 V N 4.994 124.945 119.914 0.062 0.000 2.417 133 V HA 0.377 4.497 4.120 0.000 0.000 0.291 133 V C -0.461 175.562 176.094 -0.118 0.000 1.024 133 V CA -0.363 61.870 62.300 -0.112 0.000 0.861 133 V CB 1.477 33.159 31.823 -0.235 0.000 0.985 133 V HN 0.479 nan 8.190 nan 0.000 0.436 134 F N 5.305 125.324 119.950 0.115 0.000 2.421 134 F HA 0.463 4.990 4.527 -0.000 0.000 0.358 134 F C -0.001 175.932 175.800 0.222 0.000 1.115 134 F CA -0.350 57.760 58.000 0.184 0.000 1.160 134 F CB 1.171 40.264 39.000 0.154 0.000 1.123 134 F HN 0.284 nan 8.300 nan 0.000 0.508 135 L N 7.569 129.032 121.223 0.400 0.000 2.301 135 L HA 0.476 4.816 4.340 0.000 0.000 0.278 135 L C -0.969 176.212 176.870 0.519 0.000 1.022 135 L CA -0.775 54.270 54.840 0.340 0.000 0.854 135 L CB -0.181 41.961 42.059 0.137 0.000 1.226 135 L HN 0.396 nan 8.230 nan 0.000 0.429 136 F N 1.465 121.628 119.950 0.356 0.000 2.458 136 F HA 0.549 5.076 4.527 0.001 0.000 0.336 136 F C 0.134 175.970 175.800 0.061 0.000 1.114 136 F CA -1.066 57.079 58.000 0.242 0.000 0.987 136 F CB 0.715 39.770 39.000 0.092 0.000 1.130 136 F HN 0.386 nan 8.300 nan 0.000 0.458 137 D N 2.480 122.838 120.400 -0.071 0.000 2.450 137 D HA 0.176 4.816 4.640 0.000 0.000 0.247 137 D C 0.575 176.796 176.300 -0.132 0.000 1.162 137 D CA 0.411 54.066 54.000 -0.574 0.000 0.879 137 D CB 1.594 42.276 40.800 -0.198 0.000 1.163 137 D HN 0.944 nan 8.370 nan 0.000 0.472 138 G N 2.168 110.814 108.800 -0.257 0.000 4.144 138 G HA2 0.130 4.091 3.960 0.000 0.000 0.297 138 G HA3 0.130 4.091 3.960 0.000 0.000 0.297 138 G C 0.479 175.395 174.900 0.027 0.000 1.090 138 G CA -0.074 45.053 45.100 0.044 0.000 0.870 138 G HN 0.494 nan 8.290 nan 0.000 0.532 139 S N -0.743 114.929 115.700 -0.046 0.000 2.589 139 S HA 0.160 4.630 4.470 0.000 0.000 0.265 139 S C 1.682 176.253 174.600 -0.049 0.000 1.342 139 S CA -0.190 57.967 58.200 -0.073 0.000 1.005 139 S CB 1.131 64.277 63.200 -0.090 0.000 0.909 139 S HN 0.220 nan 8.310 nan 0.000 0.555 140 M N 1.573 121.098 119.600 -0.125 0.000 2.279 140 M HA -0.125 4.356 4.480 0.000 0.000 0.264 140 M C 1.975 178.223 176.300 -0.086 0.000 1.062 140 M CA 1.976 57.178 55.300 -0.163 0.000 1.099 140 M CB -0.617 31.904 32.600 -0.131 0.000 1.394 140 M HN 0.935 nan 8.290 nan 0.000 0.426 141 S N 0.619 116.295 115.700 -0.041 0.000 2.423 141 S HA -0.006 4.464 4.470 0.000 0.000 0.231 141 S C 0.794 175.408 174.600 0.022 0.000 1.014 141 S CA 0.181 58.378 58.200 -0.005 0.000 0.965 141 S CB -0.917 62.252 63.200 -0.053 0.000 0.785 141 S HN 0.538 nan 8.310 nan 0.000 0.495 142 L N 3.024 124.278 121.223 0.051 0.000 2.418 142 L HA 0.191 4.531 4.340 0.000 0.000 0.274 142 L C 0.565 177.469 176.870 0.057 0.000 1.135 142 L CA -0.397 54.465 54.840 0.037 0.000 0.870 142 L CB 0.368 42.479 42.059 0.088 0.000 1.154 142 L HN 0.263 nan 8.230 nan 0.000 0.462 143 Q N 4.622 124.389 119.800 -0.055 0.000 2.421 143 Q HA 0.063 4.403 4.340 0.000 0.000 0.255 143 Q C -1.460 174.527 176.000 -0.023 0.000 1.013 143 Q CA -1.497 54.283 55.803 -0.038 0.000 0.895 143 Q CB 0.400 29.097 28.738 -0.068 0.000 1.271 143 Q HN 0.334 nan 8.270 nan 0.000 0.460 144 P HA -0.224 nan 4.420 nan 0.000 0.216 144 P C 0.895 178.199 177.300 0.007 0.000 1.153 144 P CA 1.774 64.902 63.100 0.047 0.000 0.858 144 P CB 0.096 31.815 31.700 0.032 0.000 0.789 145 D N -0.084 120.290 120.400 -0.044 0.000 2.178 145 D HA -0.193 4.447 4.640 0.000 0.000 0.202 145 D C 1.466 177.678 176.300 -0.146 0.000 0.974 145 D CA 1.198 55.157 54.000 -0.068 0.000 0.841 145 D CB -0.567 40.203 40.800 -0.050 0.000 0.953 145 D HN 0.266 nan 8.370 nan 0.000 0.478 146 E N -0.372 119.655 120.200 -0.288 0.000 2.047 146 E HA -0.103 4.247 4.350 0.000 0.000 0.191 146 E C 1.947 178.268 176.600 -0.465 0.000 0.987 146 E CA 0.574 56.550 56.400 -0.706 0.000 0.799 146 E CB -0.350 28.564 29.700 -1.309 0.000 0.752 146 E HN 0.228 nan 8.360 nan 0.000 0.449 147 F N 2.159 121.853 119.950 -0.427 0.000 2.126 147 F HA -0.257 4.270 4.527 0.001 0.000 0.299 147 F C 2.514 178.172 175.800 -0.236 0.000 1.096 147 F CA 1.810 59.600 58.000 -0.350 0.000 1.255 147 F CB -0.101 38.564 39.000 -0.559 0.000 0.997 147 F HN -0.065 nan 8.300 nan 0.000 0.479 148 Q N 0.780 120.485 119.800 -0.159 0.000 2.119 148 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 148 Q C 2.051 177.924 176.000 -0.212 0.000 0.972 148 Q CA 1.836 57.514 55.803 -0.208 0.000 0.847 148 Q CB -0.262 28.420 28.738 -0.094 0.000 0.903 148 Q HN 0.392 nan 8.270 nan 0.000 0.433 149 K N -0.295 120.023 120.400 -0.137 0.000 2.147 149 K HA -0.092 4.228 4.320 0.000 0.000 0.205 149 K C 1.983 178.549 176.600 -0.057 0.000 1.049 149 K CA 1.377 57.631 56.287 -0.054 0.000 0.936 149 K CB -0.162 32.371 32.500 0.056 0.000 0.722 149 K HN 0.279 nan 8.250 nan 0.000 0.446 150 I N 1.050 121.553 120.570 -0.111 0.000 2.179 150 I HA -0.307 3.863 4.170 0.000 0.000 0.242 150 I C 2.112 178.023 176.117 -0.343 0.000 1.088 150 I CA 1.280 62.484 61.300 -0.161 0.000 1.357 150 I CB -0.289 37.602 38.000 -0.182 0.000 1.051 150 I HN 0.123 nan 8.210 nan 0.000 0.409 151 L N 0.168 121.073 121.223 -0.529 0.000 2.046 151 L HA -0.236 4.104 4.340 0.000 0.000 0.208 151 L C 2.180 178.798 176.870 -0.419 0.000 1.077 151 L CA 1.247 55.736 54.840 -0.585 0.000 0.747 151 L CB -0.801 40.915 42.059 -0.573 0.000 0.896 151 L HN 0.268 nan 8.230 nan 0.000 0.432 152 D N -0.154 120.065 120.400 -0.301 0.000 2.117 152 D HA -0.217 4.423 4.640 0.000 0.000 0.197 152 D C 1.904 178.017 176.300 -0.313 0.000 0.987 152 D CA 1.192 55.033 54.000 -0.266 0.000 0.829 152 D CB -0.244 40.448 40.800 -0.179 0.000 0.961 152 D HN 0.215 nan 8.370 nan 0.000 0.460 153 F N 1.130 120.851 119.950 -0.381 0.000 2.102 153 F HA -0.170 4.357 4.527 0.000 0.000 0.298 153 F C 2.345 177.836 175.800 -0.516 0.000 1.105 153 F CA 1.351 59.110 58.000 -0.401 0.000 1.239 153 F CB -0.242 38.617 39.000 -0.234 0.000 0.991 153 F HN -0.158 nan 8.300 nan 0.000 0.474 154 M N 0.141 119.386 119.600 -0.592 0.000 2.117 154 M HA -0.229 4.251 4.480 0.000 0.000 0.262 154 M C 2.138 177.902 176.300 -0.894 0.000 1.065 154 M CA 1.857 56.508 55.300 -1.081 0.000 1.114 154 M CB -0.520 31.382 32.600 -1.164 0.000 1.361 154 M HN 0.042 nan 8.290 nan 0.000 0.408 155 K N 0.189 120.209 120.400 -0.633 0.000 2.057 155 K HA -0.146 4.174 4.320 0.000 0.000 0.206 155 K C 1.546 177.845 176.600 -0.501 0.000 1.050 155 K CA 1.299 57.295 56.287 -0.485 0.000 0.935 155 K CB -0.241 32.038 32.500 -0.368 0.000 0.715 155 K HN 0.271 nan 8.250 nan 0.000 0.439 156 D N 0.625 120.634 120.400 -0.652 0.000 2.123 156 D HA -0.137 4.503 4.640 0.000 0.000 0.196 156 D C 1.984 177.861 176.300 -0.704 0.000 0.992 156 D CA 0.920 54.415 54.000 -0.841 0.000 0.833 156 D CB -0.305 39.581 40.800 -1.522 0.000 0.954 156 D HN -0.078 nan 8.370 nan 0.000 0.455 157 V N 0.834 120.316 119.914 -0.720 0.000 2.295 157 V HA -0.249 3.871 4.120 0.000 0.000 0.246 157 V C 2.537 178.458 176.094 -0.290 0.000 1.049 157 V CA 1.423 63.530 62.300 -0.321 0.000 1.024 157 V CB -0.385 31.244 31.823 -0.323 0.000 0.648 157 V HN 0.209 nan 8.190 nan 0.000 0.447 158 M N -0.769 118.539 119.600 -0.486 0.000 2.117 158 M HA -0.209 4.271 4.480 0.000 0.000 0.262 158 M C 2.295 178.476 176.300 -0.199 0.000 1.065 158 M CA 1.880 56.827 55.300 -0.589 0.000 1.114 158 M CB -0.462 31.772 32.600 -0.610 0.000 1.361 158 M HN 0.240 nan 8.290 nan 0.000 0.408 159 K N -0.022 120.278 120.400 -0.167 0.000 2.057 159 K HA -0.192 4.128 4.320 0.000 0.000 0.207 159 K C 2.044 178.644 176.600 0.000 0.000 1.049 159 K CA 1.179 57.427 56.287 -0.064 0.000 0.931 159 K CB -0.188 32.254 32.500 -0.096 0.000 0.714 159 K HN -0.002 nan 8.250 nan 0.000 0.440 160 K N 1.360 121.768 120.400 0.014 0.000 2.097 160 K HA -0.045 4.275 4.320 0.000 0.000 0.205 160 K C 1.251 177.874 176.600 0.037 0.000 1.050 160 K CA 1.162 57.484 56.287 0.058 0.000 0.938 160 K CB 0.071 32.653 32.500 0.136 0.000 0.718 160 K HN 0.057 nan 8.250 nan 0.000 0.442 161 L N 1.456 122.702 121.223 0.037 0.000 2.848 161 L HA 0.204 4.544 4.340 0.000 0.000 0.240 161 L C 0.017 177.030 176.870 0.238 0.000 1.232 161 L CA -0.514 54.374 54.840 0.079 0.000 1.031 161 L CB -0.059 41.974 42.059 -0.044 0.000 1.338 161 L HN 0.075 nan 8.230 nan 0.000 0.509 162 S N -0.653 115.169 115.700 0.203 0.000 2.573 162 S HA 0.056 4.526 4.470 0.000 0.000 0.277 162 S C 0.909 175.641 174.600 0.219 0.000 1.346 162 S CA -0.476 57.880 58.200 0.259 0.000 1.034 162 S CB 0.460 63.758 63.200 0.163 0.000 0.879 162 S HN 0.528 nan 8.310 nan 0.000 0.528 163 N N -0.072 118.770 118.700 0.237 0.000 2.725 163 N HA -0.163 4.577 4.740 0.000 0.000 0.249 163 N C 0.267 175.881 175.510 0.173 0.000 1.103 163 N CA 1.462 54.616 53.050 0.174 0.000 0.707 163 N CB -2.374 36.181 38.487 0.114 0.000 1.043 163 N HN 1.059 nan 8.380 nan 0.000 0.553 164 T N -5.132 109.560 114.554 0.229 0.000 2.768 164 T HA 0.492 4.842 4.350 0.000 0.000 0.268 164 T C 1.127 175.945 174.700 0.198 0.000 0.969 164 T CA -0.285 61.951 62.100 0.227 0.000 1.008 164 T CB 1.189 70.251 68.868 0.324 0.000 1.371 164 T HN -0.103 nan 8.240 nan 0.000 0.587 165 S N -0.400 115.393 115.700 0.155 0.000 2.603 165 S HA 0.196 4.666 4.470 0.000 0.000 0.220 165 S C -0.390 174.152 174.600 -0.096 0.000 0.967 165 S CA -0.116 58.090 58.200 0.010 0.000 0.920 165 S CB -0.739 62.421 63.200 -0.067 0.000 0.773 165 S HN 0.520 nan 8.310 nan 0.000 0.529 166 Y N 1.937 122.185 120.300 -0.087 0.000 2.309 166 Y HA 0.485 5.035 4.550 0.000 0.000 0.327 166 Y C 0.556 176.196 175.900 -0.434 0.000 1.172 166 Y CA -0.418 57.487 58.100 -0.325 0.000 1.280 166 Y CB 0.500 38.727 38.460 -0.387 0.000 1.234 166 Y HN 0.069 nan 8.280 nan 0.000 0.512 167 Q N 2.310 121.809 119.800 -0.502 0.000 2.397 167 Q HA 0.602 4.942 4.340 0.000 0.000 0.275 167 Q C -1.992 173.675 176.000 -0.555 0.000 1.090 167 Q CA -0.692 54.879 55.803 -0.386 0.000 0.809 167 Q CB 1.589 30.266 28.738 -0.102 0.000 1.362 167 Q HN 0.631 nan 8.270 nan 0.000 0.431 168 F N 0.605 120.547 119.950 -0.013 0.000 2.563 168 F HA 0.864 5.391 4.527 -0.000 0.000 0.316 168 F C -0.077 175.805 175.800 0.136 0.000 1.076 168 F CA -0.743 57.345 58.000 0.146 0.000 0.921 168 F CB 2.282 41.326 39.000 0.073 0.000 1.209 168 F HN 0.582 nan 8.300 nan 0.000 0.462 169 A N 1.152 123.872 122.820 -0.167 0.000 2.515 169 A HA 0.981 5.301 4.320 0.000 0.000 0.296 169 A C -1.664 175.521 177.584 -0.665 0.000 1.094 169 A CA -0.710 50.866 52.037 -0.767 0.000 0.718 169 A CB 1.589 19.815 19.000 -1.289 0.000 1.307 169 A HN 1.149 nan 8.150 nan 0.000 0.408 170 A N 0.279 122.507 122.820 -0.987 0.000 2.398 170 A HA 0.704 5.024 4.320 0.000 0.000 0.301 170 A C -1.372 176.135 177.584 -0.128 0.000 1.041 170 A CA -0.444 51.381 52.037 -0.353 0.000 0.711 170 A CB 1.485 20.299 19.000 -0.310 0.000 1.240 170 A HN 1.437 nan 8.150 nan 0.000 0.420 171 V N 2.447 122.410 119.914 0.081 0.000 2.577 171 V HA 0.412 4.532 4.120 0.000 0.000 0.303 171 V C -0.114 175.854 176.094 -0.209 0.000 1.042 171 V CA -0.505 61.803 62.300 0.014 0.000 0.872 171 V CB 1.624 33.494 31.823 0.079 0.000 0.998 171 V HN 0.986 nan 8.190 nan 0.000 0.423 172 Q N 4.025 123.560 119.800 -0.440 0.000 2.243 172 Q HA 0.615 4.955 4.340 0.000 0.000 0.252 172 Q C -1.380 174.481 176.000 -0.232 0.000 0.909 172 Q CA -0.522 54.780 55.803 -0.834 0.000 0.922 172 Q CB 1.441 29.769 28.738 -0.682 0.000 1.215 172 Q HN 0.737 nan 8.270 nan 0.000 0.427 173 F N 1.229 121.000 119.950 -0.298 0.000 2.551 173 F HA 0.733 5.260 4.527 -0.000 0.000 0.316 173 F C -0.444 175.317 175.800 -0.064 0.000 1.089 173 F CA -0.598 57.358 58.000 -0.075 0.000 0.915 173 F CB 1.903 40.950 39.000 0.079 0.000 1.186 173 F HN 0.484 nan 8.300 nan 0.000 0.456 174 S N 1.526 117.182 115.700 -0.074 0.000 3.962 174 S HA 0.206 4.676 4.470 0.000 0.000 0.175 174 S C 1.129 175.712 174.600 -0.029 0.000 1.091 174 S CA 0.685 58.800 58.200 -0.141 0.000 1.174 174 S CB 0.405 63.502 63.200 -0.172 0.000 1.845 174 S HN 0.776 nan 8.310 nan 0.000 0.835 175 T N 1.194 115.676 114.554 -0.119 0.000 2.809 175 T HA 0.281 4.631 4.350 0.000 0.000 0.260 175 T C 0.935 175.413 174.700 -0.369 0.000 1.039 175 T CA 1.061 63.075 62.100 -0.143 0.000 1.141 175 T CB -0.146 68.647 68.868 -0.124 0.000 0.869 175 T HN 0.319 nan 8.240 nan 0.000 0.437 176 S N -0.822 114.590 115.700 -0.480 0.000 2.786 176 S HA 0.664 5.134 4.470 0.000 0.000 0.307 176 S C -1.802 172.253 174.600 -0.907 0.000 1.121 176 S CA -0.891 56.787 58.200 -0.870 0.000 0.975 176 S CB 0.572 63.493 63.200 -0.465 0.000 1.220 176 S HN 0.320 nan 8.310 nan 0.000 0.550 177 Y N 0.720 120.853 120.300 -0.277 0.000 2.376 177 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 177 Y C -0.014 175.590 175.900 -0.494 0.000 0.965 177 Y CA -0.848 56.943 58.100 -0.515 0.000 1.078 177 Y CB 1.411 39.225 38.460 -1.076 0.000 1.193 177 Y HN 0.443 nan 8.280 nan 0.000 0.452 178 K N 1.777 122.054 120.400 -0.204 0.000 2.507 178 K HA 0.376 4.696 4.320 0.000 0.000 0.252 178 K C -1.230 175.378 176.600 0.013 0.000 0.943 178 K CA -0.546 55.697 56.287 -0.073 0.000 0.808 178 K CB 1.466 33.942 32.500 -0.040 0.000 1.142 178 K HN 0.734 nan 8.250 nan 0.000 0.426 179 T N 4.424 119.055 114.554 0.129 0.000 2.750 179 T HA 0.036 4.386 4.350 0.000 0.000 0.286 179 T C 1.006 175.752 174.700 0.076 0.000 0.911 179 T CA -0.206 61.961 62.100 0.111 0.000 1.130 179 T CB 0.666 69.611 68.868 0.129 0.000 0.873 179 T HN 0.510 nan 8.240 nan 0.000 0.536 180 E N 2.341 122.581 120.200 0.066 0.000 2.107 180 E HA 0.030 4.380 4.350 0.000 0.000 0.191 180 E C 0.421 177.169 176.600 0.246 0.000 0.982 180 E CA 0.954 57.453 56.400 0.165 0.000 0.809 180 E CB 0.123 29.983 29.700 0.268 0.000 0.756 180 E HN 0.792 nan 8.360 nan 0.000 0.459 181 F N 0.136 120.136 119.950 0.082 0.000 2.641 181 F HA 0.402 4.929 4.527 0.000 0.000 0.308 181 F C -1.220 174.584 175.800 0.006 0.000 1.105 181 F CA -1.672 56.362 58.000 0.056 0.000 0.964 181 F CB 1.060 40.097 39.000 0.063 0.000 1.294 181 F HN -0.284 nan 8.300 nan 0.000 0.442 182 D N 1.724 122.219 120.400 0.159 0.000 2.487 182 D HA 0.341 4.981 4.640 0.000 0.000 0.262 182 D C 0.615 177.000 176.300 0.142 0.000 1.130 182 D CA -0.708 53.261 54.000 -0.053 0.000 1.038 182 D CB 0.502 41.299 40.800 -0.004 0.000 1.142 182 D HN 0.491 nan 8.370 nan 0.000 0.575 183 F N -0.183 119.890 119.950 0.204 0.000 2.161 183 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 183 F C 2.641 178.625 175.800 0.307 0.000 1.089 183 F CA 1.407 59.561 58.000 0.256 0.000 1.282 183 F CB -0.349 38.726 39.000 0.126 0.000 1.010 183 F HN 0.204 nan 8.300 nan 0.000 0.485 184 S N -0.116 115.825 115.700 0.401 0.000 2.370 184 S HA -0.206 4.264 4.470 0.000 0.000 0.226 184 S C 1.611 176.401 174.600 0.318 0.000 1.033 184 S CA 1.557 59.938 58.200 0.302 0.000 1.011 184 S CB -0.402 62.932 63.200 0.223 0.000 0.852 184 S HN 0.366 nan 8.310 nan 0.000 0.457 185 D N 0.210 120.826 120.400 0.360 0.000 2.097 185 D HA -0.117 4.523 4.640 0.000 0.000 0.195 185 D C 1.672 178.217 176.300 0.409 0.000 0.989 185 D CA 1.090 55.333 54.000 0.404 0.000 0.827 185 D CB -0.473 40.551 40.800 0.374 0.000 0.966 185 D HN 0.486 nan 8.370 nan 0.000 0.456 186 Y N 1.832 122.346 120.300 0.356 0.000 2.128 186 Y HA -0.253 4.296 4.550 -0.000 0.000 0.284 186 Y C 2.261 178.326 175.900 0.276 0.000 1.154 186 Y CA 1.272 59.552 58.100 0.300 0.000 1.149 186 Y CB -0.375 38.376 38.460 0.484 0.000 0.976 186 Y HN -0.208 nan 8.280 nan 0.000 0.505 187 V N 0.816 120.898 119.914 0.279 0.000 2.343 187 V HA -0.288 3.832 4.120 0.000 0.000 0.247 187 V C 2.389 178.492 176.094 0.015 0.000 1.051 187 V CA 2.126 64.508 62.300 0.137 0.000 1.036 187 V CB -0.562 31.391 31.823 0.217 0.000 0.654 187 V HN 0.302 nan 8.190 nan 0.000 0.451 188 K N -1.345 119.095 120.400 0.067 0.000 2.097 188 K HA -0.164 4.156 4.320 0.000 0.000 0.205 188 K C 1.852 178.340 176.600 -0.186 0.000 1.050 188 K CA 1.586 57.842 56.287 -0.052 0.000 0.938 188 K CB -0.323 32.165 32.500 -0.020 0.000 0.718 188 K HN 0.619 nan 8.250 nan 0.000 0.442 189 W N 0.554 121.768 121.300 -0.142 0.000 2.728 189 W HA 0.113 4.773 4.660 -0.001 0.000 0.270 189 W C 0.437 176.799 176.519 -0.262 0.000 1.150 189 W CA -0.212 57.029 57.345 -0.174 0.000 1.518 189 W CB 0.217 29.578 29.460 -0.165 0.000 1.069 189 W HN -0.072 nan 8.180 nan 0.000 0.590 190 K N 1.194 121.441 120.400 -0.255 0.000 3.012 190 K HA -0.252 4.068 4.320 0.000 0.000 0.259 190 K C -0.953 175.556 176.600 -0.152 0.000 0.989 190 K CA 1.076 57.099 56.287 -0.441 0.000 0.728 190 K CB -1.365 30.967 32.500 -0.281 0.000 1.260 190 K HN 0.067 nan 8.250 nan 0.000 0.480 191 D N -1.077 119.270 120.400 -0.089 0.000 2.330 191 D HA 0.215 4.855 4.640 0.000 0.000 0.249 191 D C -2.113 174.099 176.300 -0.147 0.000 1.306 191 D CA -2.320 51.653 54.000 -0.044 0.000 0.956 191 D CB 1.524 42.373 40.800 0.081 0.000 1.261 191 D HN -0.227 nan 8.370 nan 0.000 0.544 192 P HA -0.089 nan 4.420 nan 0.000 0.216 192 P C 0.851 178.004 177.300 -0.245 0.000 1.150 192 P CA 0.859 63.826 63.100 -0.222 0.000 0.837 192 P CB 0.501 32.083 31.700 -0.196 0.000 0.786 193 D N -0.390 119.893 120.400 -0.195 0.000 2.084 193 D HA -0.147 4.493 4.640 0.000 0.000 0.194 193 D C 2.042 178.203 176.300 -0.231 0.000 0.990 193 D CA 1.771 55.657 54.000 -0.190 0.000 0.826 193 D CB -0.877 39.838 40.800 -0.142 0.000 0.971 193 D HN 0.064 nan 8.370 nan 0.000 0.453 194 A N 0.966 123.640 122.820 -0.243 0.000 1.902 194 A HA -0.125 4.195 4.320 0.000 0.000 0.217 194 A C 2.458 179.731 177.584 -0.518 0.000 1.181 194 A CA 0.935 52.751 52.037 -0.368 0.000 0.623 194 A CB -0.881 17.916 19.000 -0.338 0.000 0.818 194 A HN 0.196 nan 8.150 nan 0.000 0.443 195 L N -1.158 119.754 121.223 -0.520 0.000 2.191 195 L HA -0.100 4.240 4.340 0.000 0.000 0.212 195 L C 1.685 178.408 176.870 -0.245 0.000 1.103 195 L CA 0.848 55.342 54.840 -0.576 0.000 0.769 195 L CB -0.241 41.214 42.059 -1.007 0.000 0.908 195 L HN 0.345 nan 8.230 nan 0.000 0.438 196 L N -0.533 120.571 121.223 -0.197 0.000 2.728 196 L HA 0.045 4.385 4.340 0.000 0.000 0.238 196 L C 2.069 178.873 176.870 -0.111 0.000 1.143 196 L CA -0.065 54.739 54.840 -0.059 0.000 0.937 196 L CB -0.000 42.004 42.059 -0.091 0.000 1.225 196 L HN 0.201 nan 8.230 nan 0.000 0.507 197 K N -0.974 119.282 120.400 -0.240 0.000 2.365 197 K HA -0.130 4.191 4.320 0.000 0.000 0.199 197 K C 0.991 177.397 176.600 -0.323 0.000 1.045 197 K CA 1.337 57.433 56.287 -0.318 0.000 0.962 197 K CB -0.151 32.088 32.500 -0.435 0.000 0.759 197 K HN 0.399 nan 8.250 nan 0.000 0.469 198 H N 0.142 119.198 119.070 -0.023 0.000 2.551 198 H HA 0.202 4.758 4.556 0.000 0.000 0.271 198 H C -0.316 175.050 175.328 0.063 0.000 0.984 198 H CA -0.511 55.544 56.048 0.011 0.000 1.164 198 H CB 0.678 30.440 29.762 0.001 0.000 1.437 198 H HN -0.112 nan 8.280 nan 0.000 0.550 199 V N 2.681 122.700 119.914 0.175 0.000 2.617 199 V HA -0.039 4.081 4.120 0.000 0.000 0.304 199 V C 0.235 176.467 176.094 0.230 0.000 1.040 199 V CA 0.353 62.798 62.300 0.241 0.000 1.149 199 V CB 0.415 32.410 31.823 0.285 0.000 0.914 199 V HN 0.248 nan 8.190 nan 0.000 0.487 200 K N 3.664 124.192 120.400 0.213 0.000 2.413 200 K HA 0.321 4.641 4.320 0.000 0.000 0.257 200 K C -0.286 176.370 176.600 0.094 0.000 0.946 200 K CA -0.652 55.717 56.287 0.137 0.000 0.823 200 K CB 1.298 33.838 32.500 0.066 0.000 1.109 200 K HN 0.827 nan 8.250 nan 0.000 0.427 201 H N 3.857 122.793 119.070 -0.224 0.000 3.145 201 H HA -0.000 4.556 4.556 0.000 0.000 0.288 201 H C 0.976 176.077 175.328 -0.378 0.000 0.969 201 H CA 0.018 55.655 56.048 -0.684 0.000 1.444 201 H CB 0.539 29.710 29.762 -0.985 0.000 1.500 201 H HN 0.490 nan 8.280 nan 0.000 0.552 202 M N 4.467 123.995 119.600 -0.119 0.000 2.117 202 M HA -0.134 4.346 4.480 0.000 0.000 0.262 202 M C 1.101 177.237 176.300 -0.273 0.000 1.065 202 M CA 1.128 56.329 55.300 -0.165 0.000 1.114 202 M CB 0.125 32.646 32.600 -0.131 0.000 1.361 202 M HN 0.751 nan 8.290 nan 0.000 0.408 203 L N 0.045 121.015 121.223 -0.422 0.000 3.730 203 L HA -0.262 4.078 4.340 0.000 0.000 0.410 203 L C -0.108 176.606 176.870 -0.259 0.000 1.234 203 L CA -0.247 54.300 54.840 -0.488 0.000 0.911 203 L CB -2.026 39.711 42.059 -0.536 0.000 1.942 203 L HN 0.313 nan 8.230 nan 0.000 0.860 204 L N -1.968 119.140 121.223 -0.191 0.000 2.931 204 L HA 0.539 4.879 4.340 0.000 0.000 0.225 204 L C 0.843 177.655 176.870 -0.098 0.000 1.998 204 L CA -0.984 53.777 54.840 -0.132 0.000 2.541 204 L CB 0.180 42.166 42.059 -0.122 0.000 2.490 204 L HN -0.034 nan 8.230 nan 0.000 0.610 205 L N -0.861 120.321 121.223 -0.068 0.000 2.946 205 L HA 0.368 4.708 4.340 0.000 0.000 0.189 205 L C -0.223 176.643 176.870 -0.006 0.000 1.249 205 L CA -0.207 54.619 54.840 -0.023 0.000 1.098 205 L CB 0.425 42.490 42.059 0.010 0.000 2.064 205 L HN 0.413 nan 8.230 nan 0.000 0.522 206 T N 0.127 114.729 114.554 0.079 0.000 3.542 206 T HA 0.202 4.552 4.350 0.000 0.000 0.276 206 T C -0.317 174.580 174.700 0.328 0.000 1.412 206 T CA -0.452 61.755 62.100 0.178 0.000 1.664 206 T CB -0.362 68.584 68.868 0.130 0.000 0.863 206 T HN 0.269 nan 8.240 nan 0.000 0.661 207 N N 1.974 120.905 118.700 0.385 0.000 3.178 207 N HA 0.091 4.831 4.740 0.000 0.000 0.300 207 N C 1.356 177.017 175.510 0.251 0.000 1.242 207 N CA -0.003 53.259 53.050 0.352 0.000 1.192 207 N CB 0.633 39.330 38.487 0.350 0.000 1.463 207 N HN 0.401 nan 8.380 nan 0.000 0.539 208 T N -0.655 113.929 114.554 0.050 0.000 2.788 208 T HA -0.078 4.272 4.350 0.000 0.000 0.268 208 T C 1.580 175.968 174.700 -0.520 0.000 1.044 208 T CA 1.022 62.804 62.100 -0.529 0.000 1.139 208 T CB -0.202 68.190 68.868 -0.792 0.000 0.867 208 T HN 0.337 nan 8.240 nan 0.000 0.454 209 F N 1.718 121.591 119.950 -0.127 0.000 2.075 209 F HA 0.042 4.569 4.527 0.000 0.000 0.297 209 F C 2.840 178.581 175.800 -0.099 0.000 1.113 209 F CA 1.218 59.216 58.000 -0.004 0.000 1.218 209 F CB -0.975 38.100 39.000 0.124 0.000 0.984 209 F HN 0.230 nan 8.300 nan 0.000 0.472 210 G N -0.542 108.336 108.800 0.131 0.000 2.442 210 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 210 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 210 G C 1.832 176.344 174.900 -0.646 0.000 1.141 210 G CA 0.901 45.968 45.100 -0.056 0.000 0.763 210 G HN 0.474 nan 8.290 nan 0.000 0.554 211 A N 0.665 123.059 122.820 -0.711 0.000 1.877 211 A HA 0.069 4.389 4.320 0.000 0.000 0.216 211 A C 2.410 179.712 177.584 -0.470 0.000 1.186 211 A CA 1.307 52.837 52.037 -0.845 0.000 0.620 211 A CB -0.341 18.123 19.000 -0.892 0.000 0.822 211 A HN 0.372 nan 8.150 nan 0.000 0.443 212 I N 0.034 120.374 120.570 -0.383 0.000 2.252 212 I HA -0.248 3.922 4.170 0.000 0.000 0.245 212 I C 2.210 178.277 176.117 -0.084 0.000 1.102 212 I CA 1.082 62.263 61.300 -0.199 0.000 1.385 212 I CB -0.414 37.480 38.000 -0.176 0.000 1.064 212 I HN 0.335 nan 8.210 nan 0.000 0.414 213 N N 0.236 118.891 118.700 -0.075 0.000 2.166 213 N HA -0.252 4.488 4.740 0.000 0.000 0.186 213 N C 1.897 177.385 175.510 -0.035 0.000 1.019 213 N CA 1.477 54.513 53.050 -0.024 0.000 0.856 213 N CB -0.380 38.113 38.487 0.010 0.000 0.993 213 N HN 0.406 nan 8.380 nan 0.000 0.426 214 Y N 2.045 122.195 120.300 -0.251 0.000 2.165 214 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 214 Y C 2.308 178.140 175.900 -0.113 0.000 1.155 214 Y CA 1.272 59.240 58.100 -0.219 0.000 1.164 214 Y CB -0.350 37.847 38.460 -0.438 0.000 0.978 214 Y HN -0.223 nan 8.280 nan 0.000 0.513 215 V N 0.525 120.442 119.914 0.005 0.000 2.295 215 V HA -0.340 3.780 4.120 0.000 0.000 0.246 215 V C 2.698 178.835 176.094 0.071 0.000 1.049 215 V CA 1.921 64.215 62.300 -0.011 0.000 1.024 215 V CB -1.572 30.285 31.823 0.058 0.000 0.648 215 V HN 0.586 nan 8.190 nan 0.000 0.447 216 A N 0.392 123.278 122.820 0.111 0.000 1.933 216 A HA -0.224 4.096 4.320 0.000 0.000 0.218 216 A C 2.424 180.059 177.584 0.086 0.000 1.175 216 A CA 2.671 54.800 52.037 0.154 0.000 0.628 216 A CB -0.721 18.316 19.000 0.060 0.000 0.814 216 A HN 0.660 nan 8.150 nan 0.000 0.444 217 T N -4.549 109.996 114.554 -0.015 0.000 3.023 217 T HA 0.143 4.493 4.350 0.000 0.000 0.249 217 T C 1.241 175.877 174.700 -0.107 0.000 1.050 217 T CA 0.861 62.936 62.100 -0.042 0.000 1.088 217 T CB 0.125 68.968 68.868 -0.042 0.000 0.946 217 T HN 0.354 nan 8.240 nan 0.000 0.480 218 E N 0.449 120.489 120.200 -0.266 0.000 2.511 218 E HA 0.285 4.635 4.350 0.000 0.000 0.209 218 E C 1.559 177.957 176.600 -0.336 0.000 0.986 218 E CA 0.212 56.381 56.400 -0.385 0.000 0.974 218 E CB 1.202 30.433 29.700 -0.782 0.000 1.030 218 E HN 0.423 nan 8.360 nan 0.000 0.490 219 V N -0.362 119.394 119.914 -0.264 0.000 2.911 219 V HA 0.127 4.247 4.120 0.000 0.000 0.237 219 V C 0.686 176.729 176.094 -0.086 0.000 1.156 219 V CA 0.248 62.400 62.300 -0.246 0.000 1.180 219 V CB 0.021 31.619 31.823 -0.375 0.000 0.932 219 V HN 0.048 nan 8.190 nan 0.000 0.483 220 F N 3.068 123.075 119.950 0.095 0.000 2.679 220 F HA 0.367 4.894 4.527 -0.000 0.000 0.351 220 F C 0.824 176.669 175.800 0.076 0.000 1.279 220 F CA 0.399 58.496 58.000 0.162 0.000 1.227 220 F CB -0.353 38.696 39.000 0.082 0.000 1.623 220 F HN -0.026 nan 8.300 nan 0.000 0.666 221 R N 1.517 122.153 120.500 0.227 0.000 2.574 221 R HA 0.126 4.466 4.340 0.000 0.000 0.288 221 R C 1.001 177.379 176.300 0.130 0.000 1.004 221 R CA -0.618 55.561 56.100 0.132 0.000 0.895 221 R CB 1.733 32.077 30.300 0.074 0.000 1.191 221 R HN 0.556 nan 8.270 nan 0.000 0.444 222 E N 1.858 122.110 120.200 0.086 0.000 2.204 222 E HA -0.249 4.101 4.350 0.000 0.000 0.195 222 E C 1.022 177.669 176.600 0.078 0.000 0.990 222 E CA 0.955 57.397 56.400 0.070 0.000 0.821 222 E CB 0.184 29.908 29.700 0.040 0.000 0.750 222 E HN 0.524 nan 8.360 nan 0.000 0.477 223 E N 1.100 121.342 120.200 0.071 0.000 2.265 223 E HA -0.120 4.231 4.350 0.000 0.000 0.196 223 E C 1.497 178.150 176.600 0.089 0.000 0.996 223 E CA 0.724 57.164 56.400 0.067 0.000 0.832 223 E CB 0.112 29.843 29.700 0.051 0.000 0.756 223 E HN 0.441 nan 8.360 nan 0.000 0.491 224 L N -0.935 120.358 121.223 0.117 0.000 2.818 224 L HA 0.276 4.616 4.340 0.000 0.000 0.243 224 L C 1.158 178.175 176.870 0.245 0.000 1.185 224 L CA 0.342 55.272 54.840 0.149 0.000 0.988 224 L CB 0.588 42.712 42.059 0.108 0.000 1.292 224 L HN 0.188 nan 8.230 nan 0.000 0.519 225 G N 0.171 109.100 108.800 0.214 0.000 2.176 225 G HA2 -0.237 3.724 3.960 0.000 0.000 0.232 225 G HA3 -0.237 3.724 3.960 0.000 0.000 0.232 225 G C 0.440 175.430 174.900 0.152 0.000 0.986 225 G CA -0.085 45.151 45.100 0.226 0.000 0.643 225 G HN 0.469 nan 8.290 nan 0.000 0.522 226 A N 0.215 123.115 122.820 0.134 0.000 2.462 226 A HA 0.660 4.980 4.320 0.000 0.000 0.243 226 A C 0.726 178.249 177.584 -0.103 0.000 1.076 226 A CA 0.315 52.273 52.037 -0.131 0.000 0.773 226 A CB 0.211 19.245 19.000 0.058 0.000 1.010 226 A HN 0.513 nan 8.150 nan 0.000 0.493 227 R N 2.885 123.274 120.500 -0.187 0.000 2.229 227 R HA 0.290 4.630 4.340 0.000 0.000 0.332 227 R C -2.019 174.225 176.300 -0.093 0.000 0.989 227 R CA -1.625 54.406 56.100 -0.115 0.000 0.842 227 R CB 0.932 31.152 30.300 -0.133 0.000 1.119 227 R HN 0.482 nan 8.270 nan 0.000 0.456 228 P HA -0.241 nan 4.420 nan 0.000 0.217 228 P C 0.376 177.635 177.300 -0.068 0.000 1.151 228 P CA 1.456 64.525 63.100 -0.051 0.000 0.849 228 P CB 0.203 31.883 31.700 -0.034 0.000 0.787 229 D N -0.990 119.368 120.400 -0.070 0.000 2.269 229 D HA 0.029 4.669 4.640 0.000 0.000 0.208 229 D C 0.736 176.978 176.300 -0.096 0.000 0.963 229 D CA 0.203 54.159 54.000 -0.074 0.000 0.864 229 D CB -0.733 40.030 40.800 -0.062 0.000 0.936 229 D HN 0.111 nan 8.370 nan 0.000 0.505 230 A N 0.123 122.871 122.820 -0.119 0.000 2.386 230 A HA 0.420 4.740 4.320 0.000 0.000 0.248 230 A C 0.456 177.950 177.584 -0.150 0.000 1.082 230 A CA -0.430 51.519 52.037 -0.147 0.000 0.789 230 A CB 0.209 19.096 19.000 -0.187 0.000 1.025 230 A HN 0.158 nan 8.150 nan 0.000 0.490 231 T N 2.768 117.231 114.554 -0.151 0.000 2.834 231 T HA 0.213 4.564 4.350 0.000 0.000 0.298 231 T C 0.123 174.732 174.700 -0.151 0.000 0.966 231 T CA 0.349 62.364 62.100 -0.141 0.000 1.141 231 T CB 0.028 68.828 68.868 -0.113 0.000 0.905 231 T HN 0.520 nan 8.240 nan 0.000 0.535 232 K N 2.570 122.845 120.400 -0.208 0.000 2.227 232 K HA 0.550 4.870 4.320 0.000 0.000 0.280 232 K C -0.791 175.735 176.600 -0.122 0.000 1.041 232 K CA -0.597 55.514 56.287 -0.293 0.000 0.905 232 K CB 1.214 33.218 32.500 -0.827 0.000 1.068 232 K HN 0.282 nan 8.250 nan 0.000 0.470 233 V N 4.165 124.143 119.914 0.107 0.000 2.656 233 V HA 0.370 4.490 4.120 0.000 0.000 0.307 233 V C -1.162 175.114 176.094 0.304 0.000 1.051 233 V CA -1.036 61.379 62.300 0.192 0.000 0.893 233 V CB 1.752 33.709 31.823 0.224 0.000 0.999 233 V HN 0.511 nan 8.190 nan 0.000 0.426 234 L N 6.016 127.397 121.223 0.262 0.000 2.356 234 L HA 0.657 4.997 4.340 0.000 0.000 0.277 234 L C -0.884 176.136 176.870 0.251 0.000 0.996 234 L CA -0.205 54.782 54.840 0.245 0.000 0.822 234 L CB 1.535 43.722 42.059 0.214 0.000 1.256 234 L HN 0.438 nan 8.230 nan 0.000 0.413 235 I N 6.893 127.575 120.570 0.187 0.000 2.359 235 I HA 0.343 4.513 4.170 0.000 0.000 0.284 235 I C -0.108 176.177 176.117 0.280 0.000 1.018 235 I CA -0.335 61.118 61.300 0.254 0.000 1.173 235 I CB 0.988 39.118 38.000 0.216 0.000 1.326 235 I HN 0.517 nan 8.210 nan 0.000 0.462 236 I N 7.079 127.797 120.570 0.247 0.000 2.331 236 I HA 0.399 4.569 4.170 0.000 0.000 0.292 236 I C 0.052 176.313 176.117 0.240 0.000 0.998 236 I CA -0.251 61.178 61.300 0.215 0.000 1.267 236 I CB 1.191 39.242 38.000 0.084 0.000 1.386 236 I HN 0.314 nan 8.210 nan 0.000 0.476 237 I N 5.374 126.128 120.570 0.308 0.000 2.418 237 I HA 0.438 4.608 4.170 0.000 0.000 0.287 237 I C -0.184 176.098 176.117 0.275 0.000 1.008 237 I CA -0.242 61.203 61.300 0.241 0.000 1.104 237 I CB 1.966 40.109 38.000 0.238 0.000 1.264 237 I HN 0.497 nan 8.210 nan 0.000 0.438 238 T N 2.951 117.634 114.554 0.215 0.000 2.900 238 T HA 0.269 4.619 4.350 0.000 0.000 0.303 238 T C -0.553 174.343 174.700 0.327 0.000 1.142 238 T CA -0.497 61.764 62.100 0.269 0.000 1.007 238 T CB 1.572 70.639 68.868 0.332 0.000 1.156 238 T HN 0.774 nan 8.240 nan 0.000 0.490 239 D N 1.142 121.732 120.400 0.317 0.000 2.501 239 D HA 0.345 4.985 4.640 0.000 0.000 0.224 239 D C 0.507 176.784 176.300 -0.038 0.000 1.202 239 D CA -0.245 53.941 54.000 0.310 0.000 0.829 239 D CB 0.314 41.332 40.800 0.362 0.000 1.023 239 D HN 0.731 nan 8.370 nan 0.000 0.499 240 G N -0.458 108.387 108.800 0.076 0.000 2.660 240 G HA2 0.377 4.337 3.960 0.000 0.000 0.290 240 G HA3 0.377 4.337 3.960 0.000 0.000 0.290 240 G C -0.988 174.028 174.900 0.193 0.000 1.432 240 G CA -0.724 44.267 45.100 -0.182 0.000 0.807 240 G HN -0.074 nan 8.290 nan 0.000 0.485 241 E N -0.031 120.246 120.200 0.129 0.000 2.373 241 E HA 0.474 4.824 4.350 0.000 0.000 0.263 241 E C 0.768 177.516 176.600 0.247 0.000 1.073 241 E CA -0.177 56.392 56.400 0.282 0.000 0.894 241 E CB 1.488 31.329 29.700 0.235 0.000 1.008 241 E HN 0.735 nan 8.360 nan 0.000 0.420 242 A N 1.423 124.430 122.820 0.310 0.000 2.540 242 A HA 0.092 4.412 4.320 0.000 0.000 0.239 242 A C 1.124 178.867 177.584 0.265 0.000 1.061 242 A CA 0.460 52.672 52.037 0.292 0.000 0.758 242 A CB -0.142 19.104 19.000 0.409 0.000 0.991 242 A HN 0.656 nan 8.150 nan 0.000 0.502 243 T N -1.157 113.533 114.554 0.227 0.000 3.086 243 T HA 0.191 4.541 4.350 0.000 0.000 0.250 243 T C 0.222 175.033 174.700 0.185 0.000 1.074 243 T CA 0.454 62.659 62.100 0.176 0.000 0.988 243 T CB -0.405 68.539 68.868 0.125 0.000 0.988 243 T HN 0.797 nan 8.240 nan 0.000 0.530 244 D N 1.434 121.990 120.400 0.261 0.000 2.650 244 D HA 0.642 5.282 4.640 0.000 0.000 0.255 244 D C -0.349 176.109 176.300 0.263 0.000 1.135 244 D CA -0.772 53.371 54.000 0.237 0.000 1.099 244 D CB 1.311 42.259 40.800 0.247 0.000 1.273 244 D HN 0.276 nan 8.370 nan 0.000 0.628 245 S N -3.083 112.630 115.700 0.022 0.000 2.685 245 S HA 0.916 5.386 4.470 0.000 0.000 0.282 245 S C 0.256 174.367 174.600 -0.816 0.000 1.159 245 S CA -0.232 57.713 58.200 -0.424 0.000 0.833 245 S CB 1.705 64.772 63.200 -0.222 0.000 1.151 245 S HN 1.415 nan 8.310 nan 0.000 0.485 246 G N 0.854 108.924 108.800 -1.217 0.000 2.295 246 G HA2 0.297 4.257 3.960 0.000 0.000 0.155 246 G HA3 0.297 4.257 3.960 0.000 0.000 0.155 246 G C -1.670 172.879 174.900 -0.585 0.000 1.307 246 G CA -0.098 44.581 45.100 -0.701 0.000 1.140 246 G HN 1.610 nan 8.290 nan 0.000 0.470 247 N N -1.192 117.452 118.700 -0.093 0.000 2.525 247 N HA 0.636 5.376 4.740 0.000 0.000 0.270 247 N C 0.045 175.757 175.510 0.337 0.000 1.321 247 N CA -0.421 52.743 53.050 0.191 0.000 0.797 247 N CB 1.710 40.237 38.487 0.066 0.000 1.529 247 N HN 1.290 nan 8.380 nan 0.000 0.491 248 I N -3.548 117.185 120.570 0.272 0.000 3.762 248 I HA 0.477 4.647 4.170 0.000 0.000 0.333 248 I C -0.371 175.793 176.117 0.079 0.000 1.566 248 I CA -0.437 60.969 61.300 0.177 0.000 1.129 248 I CB 0.153 38.248 38.000 0.157 0.000 1.218 248 I HN 0.252 nan 8.210 nan 0.000 0.456 249 D N 2.881 123.320 120.400 0.065 0.000 2.158 249 D HA -0.221 4.419 4.640 0.000 0.000 0.197 249 D C 2.297 178.601 176.300 0.007 0.000 0.995 249 D CA 1.977 55.992 54.000 0.024 0.000 0.846 249 D CB 0.105 40.916 40.800 0.018 0.000 0.941 249 D HN 0.612 nan 8.370 nan 0.000 0.456 250 A N 0.390 123.219 122.820 0.017 0.000 2.125 250 A HA 0.068 4.388 4.320 0.000 0.000 0.219 250 A C 1.996 179.572 177.584 -0.013 0.000 1.156 250 A CA 1.555 53.593 52.037 0.003 0.000 0.671 250 A CB -0.232 18.776 19.000 0.013 0.000 0.794 250 A HN 0.214 nan 8.150 nan 0.000 0.459 251 A N 0.177 122.990 122.820 -0.011 0.000 2.415 251 A HA 0.248 4.568 4.320 0.000 0.000 0.248 251 A C 1.614 179.154 177.584 -0.073 0.000 1.299 251 A CA 0.477 52.492 52.037 -0.036 0.000 0.899 251 A CB -0.448 18.546 19.000 -0.009 0.000 0.997 251 A HN 0.654 nan 8.150 nan 0.000 0.506 252 K N -0.336 120.024 120.400 -0.066 0.000 2.152 252 K HA -0.187 4.133 4.320 0.000 0.000 0.206 252 K C 0.745 177.276 176.600 -0.114 0.000 1.048 252 K CA 1.764 58.002 56.287 -0.082 0.000 0.933 252 K CB -0.192 32.271 32.500 -0.061 0.000 0.721 252 K HN 0.201 nan 8.250 nan 0.000 0.447 253 D N 0.528 120.850 120.400 -0.131 0.000 2.328 253 D HA 0.180 4.820 4.640 0.000 0.000 0.221 253 D C -0.410 175.761 176.300 -0.215 0.000 1.072 253 D CA -0.068 53.837 54.000 -0.158 0.000 0.850 253 D CB 0.172 40.882 40.800 -0.151 0.000 0.922 253 D HN 0.220 nan 8.370 nan 0.000 0.516 254 I N 1.088 121.525 120.570 -0.220 0.000 2.377 254 I HA 0.272 4.442 4.170 0.000 0.000 0.293 254 I C 0.204 176.201 176.117 -0.200 0.000 0.987 254 I CA -0.951 60.198 61.300 -0.251 0.000 1.185 254 I CB 2.238 40.085 38.000 -0.255 0.000 1.341 254 I HN -0.220 nan 8.210 nan 0.000 0.455 255 I N 6.266 126.732 120.570 -0.173 0.000 2.452 255 I HA 0.188 4.358 4.170 0.000 0.000 0.287 255 I C 0.144 176.169 176.117 -0.154 0.000 1.079 255 I CA 0.062 61.235 61.300 -0.212 0.000 1.387 255 I CB 0.086 38.043 38.000 -0.072 0.000 1.404 255 I HN 0.475 nan 8.210 nan 0.000 0.522 256 R N 6.055 126.357 120.500 -0.330 0.000 2.409 256 R HA 0.474 4.814 4.340 0.000 0.000 0.313 256 R C -1.457 174.757 176.300 -0.143 0.000 0.953 256 R CA -0.662 55.356 56.100 -0.135 0.000 0.849 256 R CB 1.466 31.701 30.300 -0.108 0.000 1.171 256 R HN 0.393 nan 8.270 nan 0.000 0.458 257 Y N 2.440 122.837 120.300 0.162 0.000 2.387 257 Y HA 0.505 5.056 4.550 0.001 0.000 0.330 257 Y C 0.184 176.175 175.900 0.152 0.000 1.133 257 Y CA -0.839 57.400 58.100 0.230 0.000 1.152 257 Y CB 1.530 40.139 38.460 0.249 0.000 1.215 257 Y HN 0.425 nan 8.280 nan 0.000 0.466 258 I N 3.936 124.673 120.570 0.279 0.000 2.533 258 I HA 0.499 4.669 4.170 0.000 0.000 0.290 258 I C -1.482 174.701 176.117 0.110 0.000 1.056 258 I CA -0.718 60.685 61.300 0.172 0.000 1.057 258 I CB 1.172 39.252 38.000 0.133 0.000 1.240 258 I HN 0.530 nan 8.210 nan 0.000 0.423 259 I N 7.202 127.810 120.570 0.065 0.000 2.354 259 I HA 0.419 4.589 4.170 0.000 0.000 0.286 259 I C 0.364 176.421 176.117 -0.099 0.000 1.007 259 I CA -0.419 60.862 61.300 -0.032 0.000 1.167 259 I CB 1.522 39.482 38.000 -0.067 0.000 1.320 259 I HN 0.632 nan 8.210 nan 0.000 0.458 260 G N 7.663 116.320 108.800 -0.238 0.000 2.335 260 G HA2 0.730 4.690 3.960 0.000 0.000 0.314 260 G HA3 0.730 4.690 3.960 0.000 0.000 0.314 260 G C -0.618 174.159 174.900 -0.205 0.000 1.129 260 G CA -0.359 44.452 45.100 -0.483 0.000 0.912 260 G HN 0.495 nan 8.290 nan 0.000 0.443 261 I N 2.070 122.683 120.570 0.070 0.000 2.433 261 I HA 0.715 4.885 4.170 0.000 0.000 0.292 261 I C 0.752 176.926 176.117 0.094 0.000 1.001 261 I CA -0.277 60.947 61.300 -0.127 0.000 1.119 261 I CB 1.805 39.353 38.000 -0.753 0.000 1.289 261 I HN 0.920 nan 8.210 nan 0.000 0.438 262 G N 5.016 113.856 108.800 0.067 0.000 2.582 262 G HA2 -0.190 3.770 3.960 0.000 0.000 0.222 262 G HA3 -0.190 3.770 3.960 0.000 0.000 0.222 262 G C 0.161 175.166 174.900 0.175 0.000 1.311 262 G CA -0.462 44.718 45.100 0.134 0.000 0.915 262 G HN 0.663 nan 8.290 nan 0.000 0.528 263 K N -0.363 120.122 120.400 0.142 0.000 2.362 263 K HA -0.031 4.289 4.320 0.000 0.000 0.200 263 K C 1.804 178.373 176.600 -0.050 0.000 1.046 263 K CA 1.174 57.491 56.287 0.050 0.000 0.952 263 K CB -0.154 32.354 32.500 0.013 0.000 0.753 263 K HN 0.582 nan 8.250 nan 0.000 0.466 264 H N -0.841 118.123 119.070 -0.178 0.000 2.521 264 H HA -0.068 4.488 4.556 -0.000 0.000 0.286 264 H C 0.544 175.576 175.328 -0.493 0.000 1.034 264 H CA 0.942 56.752 56.048 -0.396 0.000 1.278 264 H CB 0.110 29.506 29.762 -0.611 0.000 1.386 264 H HN 0.179 nan 8.280 nan 0.000 0.567 265 F N 0.453 120.489 119.950 0.143 0.000 2.850 265 F HA 0.164 4.692 4.527 0.000 0.000 0.306 265 F C 1.814 177.648 175.800 0.057 0.000 1.162 265 F CA -0.330 57.727 58.000 0.094 0.000 1.327 265 F CB 0.433 39.484 39.000 0.085 0.000 0.953 265 F HN -0.044 nan 8.300 nan 0.000 0.507 266 Q N 0.312 120.193 119.800 0.136 0.000 2.084 266 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 266 Q C 1.279 177.329 176.000 0.083 0.000 0.978 266 Q CA 1.563 57.418 55.803 0.087 0.000 0.844 266 Q CB -0.042 28.715 28.738 0.032 0.000 0.898 266 Q HN 0.426 nan 8.270 nan 0.000 0.426 267 T N -2.226 112.376 114.554 0.082 0.000 2.913 267 T HA 0.160 4.510 4.350 0.000 0.000 0.287 267 T C 0.703 175.451 174.700 0.080 0.000 1.008 267 T CA -0.697 61.442 62.100 0.065 0.000 1.067 267 T CB 1.752 70.649 68.868 0.048 0.000 0.996 267 T HN 0.097 nan 8.240 nan 0.000 0.513 268 K N 0.877 121.309 120.400 0.053 0.000 2.074 268 K HA -0.228 4.093 4.320 0.000 0.000 0.209 268 K C 1.802 178.416 176.600 0.023 0.000 1.048 268 K CA 1.954 58.264 56.287 0.039 0.000 0.926 268 K CB -0.204 32.310 32.500 0.024 0.000 0.713 268 K HN 0.722 nan 8.250 nan 0.000 0.444 269 E N 0.560 120.777 120.200 0.027 0.000 2.058 269 E HA -0.185 4.165 4.350 0.000 0.000 0.194 269 E C 2.074 178.705 176.600 0.051 0.000 0.997 269 E CA 1.930 58.342 56.400 0.021 0.000 0.801 269 E CB -0.201 29.514 29.700 0.026 0.000 0.746 269 E HN 0.518 nan 8.360 nan 0.000 0.450 270 S N 0.365 116.129 115.700 0.107 0.000 2.382 270 S HA -0.266 4.204 4.470 0.000 0.000 0.228 270 S C 1.965 176.738 174.600 0.287 0.000 1.027 270 S CA 1.236 59.563 58.200 0.212 0.000 0.991 270 S CB -0.336 63.002 63.200 0.231 0.000 0.823 270 S HN 0.237 nan 8.310 nan 0.000 0.469 271 Q N 0.850 120.763 119.800 0.188 0.000 2.046 271 Q HA -0.074 4.267 4.340 0.000 0.000 0.200 271 Q C 2.292 178.248 176.000 -0.074 0.000 0.975 271 Q CA 1.533 57.393 55.803 0.094 0.000 0.836 271 Q CB -0.306 28.483 28.738 0.085 0.000 0.896 271 Q HN 0.664 nan 8.270 nan 0.000 0.428 272 E N 0.608 120.666 120.200 -0.236 0.000 2.160 272 E HA -0.194 4.156 4.350 0.000 0.000 0.195 272 E C 1.882 178.263 176.600 -0.365 0.000 0.991 272 E CA 1.941 57.971 56.400 -0.617 0.000 0.810 272 E CB -0.293 29.192 29.700 -0.358 0.000 0.742 272 E HN 0.471 nan 8.360 nan 0.000 0.466 273 T N -1.452 113.043 114.554 -0.099 0.000 2.881 273 T HA -0.110 4.240 4.350 0.000 0.000 0.270 273 T C 1.890 176.577 174.700 -0.023 0.000 1.068 273 T CA 1.194 63.281 62.100 -0.022 0.000 1.131 273 T CB -0.368 68.558 68.868 0.096 0.000 0.871 273 T HN 0.212 nan 8.240 nan 0.000 0.479 274 L N -0.159 121.114 121.223 0.084 0.000 2.376 274 L HA 0.052 4.392 4.340 0.000 0.000 0.219 274 L C 2.736 179.701 176.870 0.158 0.000 1.133 274 L CA 0.982 55.939 54.840 0.196 0.000 0.816 274 L CB -0.736 41.412 42.059 0.148 0.000 0.933 274 L HN 0.460 nan 8.230 nan 0.000 0.449 275 H N 0.962 119.993 119.070 -0.064 0.000 2.387 275 H HA -0.201 4.355 4.556 0.000 0.000 0.299 275 H C 2.173 177.420 175.328 -0.135 0.000 1.099 275 H CA 1.456 57.466 56.048 -0.063 0.000 1.315 275 H CB 0.109 29.845 29.762 -0.043 0.000 1.380 275 H HN 0.417 nan 8.280 nan 0.000 0.513 276 K N 0.837 121.146 120.400 -0.152 0.000 2.280 276 K HA -0.123 4.197 4.320 0.000 0.000 0.202 276 K C 1.138 177.534 176.600 -0.340 0.000 1.047 276 K CA 1.504 57.616 56.287 -0.292 0.000 0.942 276 K CB -0.163 32.097 32.500 -0.400 0.000 0.739 276 K HN 0.155 nan 8.250 nan 0.000 0.457 277 F N 1.619 121.523 119.950 -0.076 0.000 2.569 277 F HA 0.270 4.797 4.527 -0.000 0.000 0.295 277 F C 1.418 177.153 175.800 -0.108 0.000 1.115 277 F CA -0.122 57.796 58.000 -0.137 0.000 1.450 277 F CB -0.197 38.700 39.000 -0.172 0.000 1.107 277 F HN 0.061 nan 8.300 nan 0.000 0.563 278 A N -0.398 122.456 122.820 0.056 0.000 2.269 278 A HA 0.610 4.930 4.320 0.000 0.000 0.319 278 A C 0.585 178.056 177.584 -0.189 0.000 1.110 278 A CA -0.479 51.535 52.037 -0.039 0.000 0.847 278 A CB 0.240 19.253 19.000 0.022 0.000 1.161 278 A HN 0.057 nan 8.150 nan 0.000 0.497 279 S N -0.239 115.191 115.700 -0.449 0.000 2.606 279 S HA 0.270 4.740 4.470 0.000 0.000 0.257 279 S C 0.065 174.392 174.600 -0.455 0.000 1.327 279 S CA -0.123 57.648 58.200 -0.715 0.000 0.984 279 S CB 0.252 62.555 63.200 -1.495 0.000 0.941 279 S HN 0.557 nan 8.310 nan 0.000 0.576 280 K N 1.661 121.874 120.400 -0.313 0.000 2.259 280 K HA 0.492 4.812 4.320 0.000 0.000 0.252 280 K C -2.594 174.138 176.600 0.220 0.000 0.936 280 K CA -1.833 54.453 56.287 -0.002 0.000 0.810 280 K CB 1.204 33.678 32.500 -0.042 0.000 1.143 280 K HN 0.374 nan 8.250 nan 0.000 0.427 281 P HA 0.144 nan 4.420 nan 0.000 0.284 281 P C -0.076 177.272 177.300 0.081 0.000 1.258 281 P CA -0.401 62.755 63.100 0.093 0.000 0.824 281 P CB 1.397 33.119 31.700 0.036 0.000 1.038 282 A N 2.093 124.857 122.820 -0.094 0.000 1.978 282 A HA -0.191 4.129 4.320 0.000 0.000 0.220 282 A C 2.157 179.658 177.584 -0.137 0.000 1.170 282 A CA 2.251 54.135 52.037 -0.254 0.000 0.636 282 A CB -1.701 16.799 19.000 -0.835 0.000 0.810 282 A HN 0.684 nan 8.150 nan 0.000 0.448 283 S N -0.445 115.202 115.700 -0.088 0.000 2.400 283 S HA -0.239 4.231 4.470 0.000 0.000 0.232 283 S C 1.778 176.322 174.600 -0.094 0.000 1.025 283 S CA 1.578 59.740 58.200 -0.063 0.000 0.993 283 S CB -0.276 62.900 63.200 -0.040 0.000 0.808 283 S HN 0.770 nan 8.310 nan 0.000 0.478 284 E N -0.140 119.958 120.200 -0.169 0.000 2.162 284 E HA 0.126 4.476 4.350 0.000 0.000 0.193 284 E C 1.012 177.355 176.600 -0.429 0.000 0.953 284 E CA 0.358 56.532 56.400 -0.377 0.000 0.849 284 E CB 0.053 29.340 29.700 -0.688 0.000 0.810 284 E HN 0.651 nan 8.360 nan 0.000 0.470 285 F N 0.298 120.211 119.950 -0.062 0.000 2.731 285 F HA 0.222 4.749 4.527 0.000 0.000 0.298 285 F C 0.220 176.023 175.800 0.006 0.000 1.106 285 F CA -0.290 57.643 58.000 -0.112 0.000 1.329 285 F CB 1.244 40.040 39.000 -0.341 0.000 1.100 285 F HN -0.199 nan 8.300 nan 0.000 0.592 286 V N 1.276 121.242 119.914 0.087 0.000 2.384 286 V HA 0.348 4.468 4.120 0.000 0.000 0.287 286 V C -0.499 175.614 176.094 0.030 0.000 1.020 286 V CA -0.806 61.520 62.300 0.044 0.000 0.850 286 V CB 1.543 33.334 31.823 -0.053 0.000 0.987 286 V HN -0.071 nan 8.190 nan 0.000 0.436 287 K N 5.423 125.841 120.400 0.030 0.000 2.358 287 K HA 0.566 4.886 4.320 0.000 0.000 0.260 287 K C -1.063 175.500 176.600 -0.061 0.000 0.956 287 K CA -0.419 55.865 56.287 -0.005 0.000 0.834 287 K CB 0.996 33.500 32.500 0.007 0.000 1.102 287 K HN 0.467 nan 8.250 nan 0.000 0.431 288 I N 6.776 127.313 120.570 -0.054 0.000 2.306 288 I HA 0.256 4.426 4.170 0.000 0.000 0.288 288 I C -0.428 175.659 176.117 -0.049 0.000 1.036 288 I CA -0.533 60.721 61.300 -0.076 0.000 1.221 288 I CB 0.484 38.467 38.000 -0.028 0.000 1.385 288 I HN 0.558 nan 8.210 nan 0.000 0.472 289 L N 5.918 127.092 121.223 -0.082 0.000 2.289 289 L HA 0.323 4.663 4.340 0.000 0.000 0.285 289 L C 0.922 177.758 176.870 -0.056 0.000 1.049 289 L CA -0.445 54.342 54.840 -0.088 0.000 0.804 289 L CB 1.512 43.471 42.059 -0.168 0.000 1.195 289 L HN 0.453 nan 8.230 nan 0.000 0.428 290 D N 0.161 120.546 120.400 -0.025 0.000 2.144 290 D HA -0.078 4.562 4.640 0.000 0.000 0.200 290 D C 0.669 176.970 176.300 0.001 0.000 0.978 290 D CA 1.303 55.309 54.000 0.010 0.000 0.833 290 D CB 0.315 41.127 40.800 0.021 0.000 0.961 290 D HN 0.703 nan 8.370 nan 0.000 0.470 291 T N -4.139 110.393 114.554 -0.036 0.000 2.864 291 T HA 0.319 4.669 4.350 0.000 0.000 0.299 291 T C 0.186 174.834 174.700 -0.088 0.000 1.166 291 T CA -0.838 61.263 62.100 0.003 0.000 1.007 291 T CB 0.630 69.540 68.868 0.071 0.000 1.219 291 T HN -0.178 nan 8.240 nan 0.000 0.506 292 F N 0.567 120.528 119.950 0.019 0.000 2.365 292 F HA 0.120 4.647 4.527 -0.000 0.000 0.300 292 F C 2.326 178.117 175.800 -0.016 0.000 1.090 292 F CA 0.787 58.782 58.000 -0.008 0.000 1.408 292 F CB -0.484 38.515 39.000 -0.002 0.000 1.060 292 F HN 0.600 nan 8.300 nan 0.000 0.534 293 E N 0.289 120.578 120.200 0.148 0.000 2.153 293 E HA -0.154 4.196 4.350 0.000 0.000 0.194 293 E C 1.893 178.521 176.600 0.047 0.000 0.988 293 E CA 0.814 57.266 56.400 0.086 0.000 0.811 293 E CB -0.231 29.513 29.700 0.072 0.000 0.746 293 E HN 0.076 nan 8.360 nan 0.000 0.466 294 K N 0.212 120.619 120.400 0.012 0.000 2.442 294 K HA -0.039 4.281 4.320 0.000 0.000 0.198 294 K C 1.859 178.440 176.600 -0.033 0.000 1.042 294 K CA 0.442 56.721 56.287 -0.013 0.000 0.958 294 K CB -0.184 32.292 32.500 -0.041 0.000 0.766 294 K HN 0.268 nan 8.250 nan 0.000 0.474 295 L N 0.772 121.960 121.223 -0.059 0.000 2.131 295 L HA -0.199 4.141 4.340 0.000 0.000 0.210 295 L C 2.233 179.178 176.870 0.126 0.000 1.092 295 L CA 1.351 56.130 54.840 -0.101 0.000 0.759 295 L CB -0.288 41.677 42.059 -0.157 0.000 0.903 295 L HN 0.170 nan 8.230 nan 0.000 0.435 296 K N -0.150 120.325 120.400 0.125 0.000 2.026 296 K HA -0.177 4.143 4.320 0.000 0.000 0.208 296 K C 1.701 178.409 176.600 0.181 0.000 1.048 296 K CA 1.629 58.022 56.287 0.176 0.000 0.929 296 K CB -0.212 32.354 32.500 0.110 0.000 0.713 296 K HN 0.257 nan 8.250 nan 0.000 0.439 297 D N 1.014 121.477 120.400 0.105 0.000 2.144 297 D HA -0.155 4.485 4.640 0.000 0.000 0.199 297 D C 1.826 178.181 176.300 0.092 0.000 0.984 297 D CA 0.759 54.804 54.000 0.075 0.000 0.834 297 D CB -0.251 40.572 40.800 0.039 0.000 0.955 297 D HN 0.003 nan 8.370 nan 0.000 0.465 298 L N -0.058 121.234 121.223 0.115 0.000 2.046 298 L HA -0.103 4.237 4.340 0.000 0.000 0.208 298 L C 2.023 179.071 176.870 0.298 0.000 1.077 298 L CA 1.298 56.229 54.840 0.152 0.000 0.747 298 L CB -0.644 41.455 42.059 0.066 0.000 0.896 298 L HN -0.074 nan 8.230 nan 0.000 0.432 299 F N -0.073 120.028 119.950 0.251 0.000 2.134 299 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 299 F C 2.325 178.152 175.800 0.046 0.000 1.097 299 F CA 1.980 60.077 58.000 0.162 0.000 1.264 299 F CB -0.862 38.206 39.000 0.114 0.000 1.001 299 F HN 0.073 nan 8.300 nan 0.000 0.479 300 T N 0.117 114.649 114.554 -0.035 0.000 2.684 300 T HA -0.212 4.138 4.350 0.000 0.000 0.267 300 T C 1.796 176.402 174.700 -0.156 0.000 1.036 300 T CA 1.894 63.902 62.100 -0.153 0.000 1.148 300 T CB -0.338 68.508 68.868 -0.035 0.000 0.863 300 T HN 0.367 nan 8.240 nan 0.000 0.436 301 E N 0.804 120.967 120.200 -0.063 0.000 2.077 301 E HA -0.113 4.237 4.350 0.000 0.000 0.193 301 E C 2.264 178.818 176.600 -0.076 0.000 0.989 301 E CA 1.188 57.558 56.400 -0.049 0.000 0.800 301 E CB -0.330 29.368 29.700 -0.003 0.000 0.746 301 E HN 0.504 nan 8.360 nan 0.000 0.452 302 L N -0.302 120.877 121.223 -0.073 0.000 2.141 302 L HA -0.117 4.223 4.340 0.000 0.000 0.209 302 L C 1.982 178.747 176.870 -0.174 0.000 1.094 302 L CA 1.549 56.344 54.840 -0.075 0.000 0.763 302 L CB -0.392 41.675 42.059 0.013 0.000 0.908 302 L HN -0.063 nan 8.230 nan 0.000 0.437 303 Q N 0.539 120.150 119.800 -0.317 0.000 2.224 303 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 303 Q C 1.893 177.726 176.000 -0.279 0.000 0.970 303 Q CA 1.413 57.002 55.803 -0.358 0.000 0.865 303 Q CB -0.149 28.277 28.738 -0.520 0.000 0.922 303 Q HN 0.632 nan 8.270 nan 0.000 0.445 304 K N 0.457 120.724 120.400 -0.222 0.000 2.504 304 K HA -0.063 4.257 4.320 0.000 0.000 0.195 304 K C 1.057 177.521 176.600 -0.227 0.000 1.036 304 K CA 0.671 56.840 56.287 -0.198 0.000 0.984 304 K CB 0.178 32.612 32.500 -0.109 0.000 0.788 304 K HN 0.049 nan 8.250 nan 0.000 0.488 305 K N 0.589 120.881 120.400 -0.180 0.000 2.372 305 K HA 0.217 4.537 4.320 0.000 0.000 0.200 305 K C -0.059 176.452 176.600 -0.148 0.000 1.022 305 K CA -0.083 56.173 56.287 -0.052 0.000 1.125 305 K CB 0.519 33.047 32.500 0.047 0.000 0.855 305 K HN 0.028 nan 8.250 nan 0.000 0.524 306 I N 1.717 122.056 120.570 -0.386 0.000 2.352 306 I HA 0.155 4.325 4.170 0.000 0.000 0.290 306 I C -0.710 175.104 176.117 -0.505 0.000 1.036 306 I CA -0.444 60.688 61.300 -0.280 0.000 1.336 306 I CB 0.382 38.257 38.000 -0.208 0.000 1.407 306 I HN -0.027 nan 8.210 nan 0.000 0.497 307 Y N 4.006 124.319 120.300 0.022 0.000 2.553 307 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 307 Y C -0.194 175.727 175.900 0.035 0.000 1.019 307 Y CA -1.056 57.057 58.100 0.022 0.000 1.032 307 Y CB 1.741 40.213 38.460 0.020 0.000 1.284 307 Y HN 0.067 nan 8.280 nan 0.000 0.466 308 V N 4.803 124.833 119.914 0.193 0.000 2.415 308 V HA 0.197 4.317 4.120 0.000 0.000 0.267 308 V C 0.116 176.284 176.094 0.123 0.000 1.042 308 V CA 0.098 62.476 62.300 0.129 0.000 1.000 308 V CB -0.444 31.432 31.823 0.089 0.000 1.015 308 V HN 0.689 nan 8.190 nan 0.000 0.478 309 I N 0.000 120.632 120.570 0.103 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.341 61.300 0.068 0.000 1.566 309 I CB 0.000 38.025 38.000 0.042 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494