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 2wks_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 4.471 124.891 120.400 0.032 0.000 2.227 2 K HA 0.579 4.904 4.320 0.007 0.000 0.280 2 K C -0.793 175.928 176.600 0.201 0.000 1.041 2 K CA -0.601 55.749 56.287 0.105 0.000 0.905 2 K CB 1.354 33.874 32.500 0.034 0.000 1.068 2 K HN 0.481 nan 8.250 nan 0.000 0.470 3 I N 4.363 124.998 120.570 0.108 0.000 2.378 3 I HA 0.208 4.382 4.170 0.007 0.000 0.291 3 I C -0.344 175.712 176.117 -0.102 0.000 0.992 3 I CA -1.120 60.194 61.300 0.024 0.000 1.154 3 I CB 1.069 39.066 38.000 -0.004 0.000 1.315 3 I HN 0.427 nan 8.210 nan 0.000 0.448 4 L N 8.318 129.401 121.223 -0.233 0.000 2.264 4 L HA 0.448 4.792 4.340 0.007 0.000 0.289 4 L C -0.507 176.260 176.870 -0.171 0.000 1.044 4 L CA -0.143 54.471 54.840 -0.375 0.000 0.807 4 L CB 1.253 42.913 42.059 -0.665 0.000 1.192 4 L HN 0.296 nan 8.230 nan 0.000 0.425 5 V N 7.395 127.232 119.914 -0.129 0.000 2.333 5 V HA 0.403 4.527 4.120 0.007 0.000 0.274 5 V C 0.244 176.412 176.094 0.123 0.000 1.028 5 V CA -0.346 61.977 62.300 0.039 0.000 0.851 5 V CB 1.026 32.917 31.823 0.112 0.000 1.000 5 V HN 0.595 nan 8.190 nan 0.000 0.456 6 I N 5.193 125.851 120.570 0.147 0.000 2.354 6 I HA 0.421 4.595 4.170 0.007 0.000 0.292 6 I C -0.230 175.993 176.117 0.177 0.000 0.989 6 I CA -0.425 60.990 61.300 0.192 0.000 1.188 6 I CB 1.483 39.593 38.000 0.183 0.000 1.342 6 I HN 0.455 nan 8.210 nan 0.000 0.457 7 Q N 5.394 125.273 119.800 0.131 0.000 2.341 7 Q HA 0.416 4.760 4.340 0.007 0.000 0.268 7 Q C 0.164 176.173 176.000 0.016 0.000 1.013 7 Q CA -0.397 55.464 55.803 0.096 0.000 0.798 7 Q CB 2.310 31.103 28.738 0.092 0.000 1.253 7 Q HN 0.853 nan 8.270 nan 0.000 0.457 8 G N 3.271 112.084 108.800 0.022 0.000 2.516 8 G HA2 0.340 4.304 3.960 0.007 0.000 0.276 8 G HA3 0.340 4.304 3.960 0.007 0.000 0.276 8 G C -2.289 172.527 174.900 -0.139 0.000 1.390 8 G CA -0.901 44.182 45.100 -0.027 0.000 1.050 8 G HN 0.346 nan 8.290 nan 0.000 0.519 9 P HA 0.010 nan 4.420 nan 0.000 0.266 9 P C -0.034 177.115 177.300 -0.250 0.000 1.195 9 P CA 0.252 63.160 63.100 -0.319 0.000 0.768 9 P CB 0.689 32.021 31.700 -0.614 0.000 0.838 10 N N 0.099 118.684 118.700 -0.192 0.000 2.967 10 N HA -0.170 4.574 4.740 0.007 0.000 0.218 10 N C 1.095 176.488 175.510 -0.195 0.000 0.870 10 N CA 1.028 53.966 53.050 -0.187 0.000 1.030 10 N CB -1.718 36.638 38.487 -0.218 0.000 1.027 10 N HN 0.385 nan 8.380 nan 0.000 0.603 11 L N 1.902 123.023 121.223 -0.170 0.000 2.275 11 L HA -0.070 4.274 4.340 0.007 0.000 0.215 11 L C 2.123 178.899 176.870 -0.158 0.000 1.119 11 L CA 1.412 56.158 54.840 -0.156 0.000 0.790 11 L CB -0.383 41.622 42.059 -0.090 0.000 0.919 11 L HN 0.366 nan 8.230 nan 0.000 0.443 12 N N -0.305 118.318 118.700 -0.129 0.000 2.520 12 N HA -0.181 4.563 4.740 0.007 0.000 0.185 12 N C 1.401 176.859 175.510 -0.088 0.000 1.068 12 N CA 0.952 53.938 53.050 -0.107 0.000 0.911 12 N CB -0.077 38.373 38.487 -0.062 0.000 0.961 12 N HN 0.325 nan 8.380 nan 0.000 0.446 13 M N 0.694 120.232 119.600 -0.102 0.000 2.561 13 M HA 0.255 4.739 4.480 0.007 0.000 0.238 13 M C 0.555 176.780 176.300 -0.125 0.000 1.131 13 M CA -0.336 54.927 55.300 -0.062 0.000 1.046 13 M CB -0.544 32.014 32.600 -0.071 0.000 1.532 13 M HN 0.064 nan 8.290 nan 0.000 0.497 14 L N 0.520 121.623 121.223 -0.200 0.000 2.543 14 L HA 0.053 4.398 4.340 0.007 0.000 0.285 14 L C 1.623 178.340 176.870 -0.254 0.000 1.236 14 L CA 0.904 55.623 54.840 -0.202 0.000 0.871 14 L CB -0.022 41.919 42.059 -0.196 0.000 1.121 14 L HN 0.644 nan 8.230 nan 0.000 0.501 15 G N 1.190 109.908 108.800 -0.137 0.000 2.609 15 G HA2 -0.406 3.559 3.960 0.007 0.000 0.235 15 G HA3 -0.406 3.559 3.960 0.007 0.000 0.235 15 G C 0.962 175.829 174.900 -0.054 0.000 1.177 15 G CA 0.799 45.830 45.100 -0.115 0.000 0.707 15 G HN 0.866 nan 8.290 nan 0.000 0.513 16 H N 0.354 119.402 119.070 -0.038 0.000 2.394 16 H HA -0.059 4.501 4.556 0.007 0.000 0.297 16 H C 2.616 177.931 175.328 -0.023 0.000 1.113 16 H CA 1.415 57.443 56.048 -0.033 0.000 1.277 16 H CB 0.113 29.851 29.762 -0.040 0.000 1.370 16 H HN 0.292 nan 8.280 nan 0.000 0.506 17 R N 1.011 121.569 120.500 0.097 0.000 2.334 17 R HA 0.001 4.346 4.340 0.007 0.000 0.216 17 R C -0.189 176.133 176.300 0.037 0.000 0.905 17 R CA 0.695 56.827 56.100 0.052 0.000 1.064 17 R CB -0.581 29.740 30.300 0.035 0.000 1.046 17 R HN 0.574 nan 8.270 nan 0.000 0.508 18 D N -0.965 119.455 120.400 0.034 0.000 2.702 18 D HA -0.142 4.502 4.640 0.007 0.000 0.233 18 D C -1.914 174.410 176.300 0.039 0.000 1.164 18 D CA 0.354 54.371 54.000 0.029 0.000 0.638 18 D CB -1.578 39.236 40.800 0.023 0.000 1.041 18 D HN 0.193 nan 8.370 nan 0.000 0.422 19 P HA 0.136 nan 4.420 nan 0.000 0.261 19 P C 0.918 178.275 177.300 0.094 0.000 1.650 19 P CA 0.213 63.353 63.100 0.067 0.000 0.846 19 P CB 0.361 32.100 31.700 0.064 0.000 1.758 20 R N -0.460 120.078 120.500 0.064 0.000 1.207 20 R HA -0.306 4.039 4.340 0.007 0.000 0.017 20 R C 1.154 177.469 176.300 0.024 0.000 0.961 20 R CA 2.412 58.535 56.100 0.038 0.000 1.977 20 R CB -2.264 28.049 30.300 0.023 0.000 0.138 20 R HN 0.156 nan 8.270 nan 0.000 0.729 21 L N -0.877 120.359 121.223 0.021 0.000 2.046 21 L HA -0.027 4.317 4.340 0.007 0.000 0.208 21 L C 2.380 179.106 176.870 -0.239 0.000 1.077 21 L CA 2.270 57.022 54.840 -0.147 0.000 0.747 21 L CB -0.737 41.160 42.059 -0.271 0.000 0.896 21 L HN 0.380 nan 8.230 nan 0.000 0.432 22 Y N -0.575 119.720 120.300 -0.008 0.000 2.476 22 Y HA 0.486 5.040 4.550 0.006 0.000 0.283 22 Y C 1.640 177.535 175.900 -0.008 0.000 1.109 22 Y CA 0.280 58.378 58.100 -0.003 0.000 1.246 22 Y CB -0.088 38.370 38.460 -0.003 0.000 1.068 22 Y HN 0.227 nan 8.280 nan 0.000 0.552 23 G N -0.305 108.566 108.800 0.119 0.000 2.384 23 G HA2 -0.178 3.786 3.960 0.007 0.000 0.204 23 G HA3 -0.178 3.786 3.960 0.007 0.000 0.204 23 G C 0.248 175.168 174.900 0.033 0.000 1.237 23 G CA -0.126 45.007 45.100 0.055 0.000 1.060 23 G HN -0.024 nan 8.290 nan 0.000 0.514 24 M N -0.077 119.529 119.600 0.010 0.000 2.331 24 M HA 0.222 4.707 4.480 0.007 0.000 0.266 24 M C 0.682 176.960 176.300 -0.037 0.000 1.055 24 M CA 0.454 55.749 55.300 -0.007 0.000 1.048 24 M CB 1.058 33.658 32.600 -0.001 0.000 1.460 24 M HN 0.277 nan 8.290 nan 0.000 0.519 25 V N 1.851 121.738 119.914 -0.045 0.000 2.546 25 V HA 0.184 4.308 4.120 0.007 0.000 0.284 25 V C 0.849 176.855 176.094 -0.148 0.000 1.050 25 V CA -0.688 61.564 62.300 -0.080 0.000 0.981 25 V CB 0.688 32.474 31.823 -0.062 0.000 0.990 25 V HN 0.400 nan 8.190 nan 0.000 0.474 26 T N 1.905 116.337 114.554 -0.204 0.000 2.816 26 T HA 0.326 4.680 4.350 0.007 0.000 0.282 26 T C 0.929 175.426 174.700 -0.338 0.000 0.993 26 T CA -0.445 61.459 62.100 -0.326 0.000 0.994 26 T CB 1.002 69.632 68.868 -0.397 0.000 1.025 26 T HN 0.347 nan 8.240 nan 0.000 0.529 27 L N 0.607 121.593 121.223 -0.394 0.000 2.083 27 L HA 0.012 4.357 4.340 0.007 0.000 0.209 27 L C 2.088 178.540 176.870 -0.695 0.000 1.083 27 L CA 1.845 56.371 54.840 -0.524 0.000 0.752 27 L CB -1.007 40.795 42.059 -0.429 0.000 0.899 27 L HN 0.715 nan 8.230 nan 0.000 0.433 28 D N -0.856 119.289 120.400 -0.426 0.000 2.117 28 D HA -0.216 4.428 4.640 0.007 0.000 0.197 28 D C 2.156 178.277 176.300 -0.298 0.000 0.987 28 D CA 1.243 55.052 54.000 -0.320 0.000 0.829 28 D CB -0.098 40.613 40.800 -0.148 0.000 0.961 28 D HN 0.498 nan 8.370 nan 0.000 0.460 29 Q N 0.019 119.671 119.800 -0.248 0.000 2.170 29 Q HA -0.084 4.260 4.340 0.007 0.000 0.203 29 Q C 2.433 178.307 176.000 -0.210 0.000 0.976 29 Q CA 0.694 56.389 55.803 -0.179 0.000 0.858 29 Q CB 0.020 28.677 28.738 -0.136 0.000 0.907 29 Q HN 0.373 nan 8.270 nan 0.000 0.433 30 I N -0.290 120.078 120.570 -0.336 0.000 2.252 30 I HA -0.278 3.896 4.170 0.007 0.000 0.245 30 I C 1.846 177.781 176.117 -0.303 0.000 1.102 30 I CA 1.344 62.436 61.300 -0.346 0.000 1.385 30 I CB -0.346 37.345 38.000 -0.516 0.000 1.064 30 I HN 0.314 nan 8.210 nan 0.000 0.414 31 H N 0.284 119.076 119.070 -0.463 0.000 2.389 31 H HA -0.144 4.416 4.556 0.007 0.000 0.299 31 H C 2.140 177.264 175.328 -0.340 0.000 1.081 31 H CA 1.036 56.657 56.048 -0.711 0.000 1.345 31 H CB 0.080 28.952 29.762 -1.483 0.000 1.393 31 H HN 0.357 nan 8.280 nan 0.000 0.520 32 E N 0.923 121.057 120.200 -0.111 0.000 2.051 32 E HA -0.150 4.204 4.350 0.007 0.000 0.192 32 E C 2.138 178.763 176.600 0.041 0.000 0.991 32 E CA 1.000 57.393 56.400 -0.012 0.000 0.799 32 E CB -0.010 29.675 29.700 -0.025 0.000 0.748 32 E HN 0.429 nan 8.360 nan 0.000 0.449 33 I N 0.638 121.217 120.570 0.015 0.000 2.248 33 I HA -0.359 3.815 4.170 0.007 0.000 0.248 33 I C 2.373 178.570 176.117 0.133 0.000 1.107 33 I CA 1.214 62.551 61.300 0.061 0.000 1.373 33 I CB -0.272 37.742 38.000 0.025 0.000 1.055 33 I HN 0.251 nan 8.210 nan 0.000 0.418 34 M N -0.457 119.229 119.600 0.144 0.000 2.099 34 M HA -0.198 4.286 4.480 0.007 0.000 0.262 34 M C 2.417 178.888 176.300 0.284 0.000 1.067 34 M CA 1.553 56.994 55.300 0.235 0.000 1.124 34 M CB -0.451 32.335 32.600 0.311 0.000 1.353 34 M HN 0.223 nan 8.290 nan 0.000 0.410 35 Q N -0.205 119.755 119.800 0.267 0.000 2.030 35 Q HA -0.156 4.188 4.340 0.007 0.000 0.204 35 Q C 2.086 178.187 176.000 0.167 0.000 0.986 35 Q CA 2.110 58.043 55.803 0.217 0.000 0.843 35 Q CB -1.105 27.749 28.738 0.192 0.000 0.904 35 Q HN 0.491 nan 8.270 nan 0.000 0.420 36 T N 1.599 116.241 114.554 0.148 0.000 2.624 36 T HA -0.209 4.145 4.350 0.007 0.000 0.268 36 T C 1.505 176.291 174.700 0.143 0.000 1.041 36 T CA 1.699 63.871 62.100 0.120 0.000 1.159 36 T CB -0.556 68.377 68.868 0.108 0.000 0.863 36 T HN 0.277 nan 8.240 nan 0.000 0.434 37 F N 1.249 121.234 119.950 0.057 0.000 2.161 37 F HA -0.140 4.392 4.527 0.008 0.000 0.300 37 F C 2.235 178.064 175.800 0.048 0.000 1.089 37 F CA 0.829 58.860 58.000 0.051 0.000 1.282 37 F CB -0.357 38.680 39.000 0.060 0.000 1.010 37 F HN -0.067 nan 8.300 nan 0.000 0.485 38 V N 0.482 120.511 119.914 0.192 0.000 2.358 38 V HA -0.276 3.848 4.120 0.007 0.000 0.246 38 V C 2.358 178.449 176.094 -0.006 0.000 1.047 38 V CA 2.041 64.397 62.300 0.095 0.000 1.035 38 V CB -0.563 31.343 31.823 0.138 0.000 0.658 38 V HN 0.263 nan 8.190 nan 0.000 0.452 39 K N -0.302 120.103 120.400 0.009 0.000 1.984 39 K HA -0.138 4.186 4.320 0.007 0.000 0.209 39 K C 1.999 178.561 176.600 -0.062 0.000 1.046 39 K CA 1.099 57.377 56.287 -0.014 0.000 0.934 39 K CB -0.313 32.193 32.500 0.011 0.000 0.717 39 K HN 0.351 nan 8.250 nan 0.000 0.438 40 Q N -0.231 119.518 119.800 -0.084 0.000 2.576 40 Q HA -0.085 4.259 4.340 0.007 0.000 0.218 40 Q C 1.385 177.266 176.000 -0.198 0.000 0.983 40 Q CA 1.063 56.794 55.803 -0.121 0.000 0.920 40 Q CB -0.043 28.630 28.738 -0.109 0.000 0.973 40 Q HN 0.515 nan 8.270 nan 0.000 0.528 41 G N -0.545 108.117 108.800 -0.230 0.000 3.215 41 G HA2 -0.013 3.952 3.960 0.007 0.000 0.236 41 G HA3 -0.013 3.952 3.960 0.007 0.000 0.236 41 G C 0.376 175.195 174.900 -0.135 0.000 1.029 41 G CA -0.406 44.546 45.100 -0.247 0.000 0.909 41 G HN 0.190 nan 8.290 nan 0.000 0.543 42 N N -0.243 118.400 118.700 -0.095 0.000 2.708 42 N HA -0.132 4.612 4.740 0.007 0.000 0.251 42 N C 0.289 175.778 175.510 -0.035 0.000 1.123 42 N CA 0.558 53.578 53.050 -0.050 0.000 0.739 42 N CB -1.235 37.228 38.487 -0.041 0.000 1.113 42 N HN 0.373 nan 8.380 nan 0.000 0.561 43 L N 0.532 121.732 121.223 -0.038 0.000 2.461 43 L HA 0.066 4.410 4.340 0.007 0.000 0.272 43 L C 1.187 178.063 176.870 0.010 0.000 1.197 43 L CA 0.154 54.991 54.840 -0.006 0.000 0.836 43 L CB 0.264 42.334 42.059 0.019 0.000 1.105 43 L HN -0.020 nan 8.230 nan 0.000 0.477 44 D N 2.313 122.722 120.400 0.015 0.000 2.741 44 D HA 0.311 4.955 4.640 0.007 0.000 0.233 44 D C -1.112 175.199 176.300 0.019 0.000 1.160 44 D CA 0.016 54.023 54.000 0.013 0.000 1.003 44 D CB 0.179 40.984 40.800 0.009 0.000 1.064 44 D HN 0.126 nan 8.370 nan 0.000 0.503 45 V N 2.052 121.981 119.914 0.024 0.000 2.623 45 V HA 0.341 4.465 4.120 0.007 0.000 0.304 45 V C -0.354 175.750 176.094 0.016 0.000 1.054 45 V CA -0.960 61.356 62.300 0.028 0.000 0.882 45 V CB 2.011 33.863 31.823 0.049 0.000 1.002 45 V HN 0.190 nan 8.190 nan 0.000 0.424 46 E N 4.833 125.034 120.200 0.003 0.000 2.156 46 E HA 0.618 4.972 4.350 0.007 0.000 0.279 46 E C -1.026 175.543 176.600 -0.052 0.000 0.965 46 E CA -0.393 55.997 56.400 -0.017 0.000 0.789 46 E CB 1.776 31.466 29.700 -0.017 0.000 1.098 46 E HN 0.523 nan 8.360 nan 0.000 0.397 47 L N 2.478 123.613 121.223 -0.146 0.000 2.312 47 L HA 0.375 4.719 4.340 0.007 0.000 0.281 47 L C 0.330 176.913 176.870 -0.480 0.000 1.070 47 L CA -0.480 54.132 54.840 -0.381 0.000 0.805 47 L CB 0.977 42.648 42.059 -0.647 0.000 1.174 47 L HN 0.539 nan 8.230 nan 0.000 0.434 48 E N 2.766 122.711 120.200 -0.425 0.000 2.158 48 E HA 0.399 4.753 4.350 0.007 0.000 0.271 48 E C -1.583 174.736 176.600 -0.468 0.000 0.911 48 E CA -0.675 55.538 56.400 -0.312 0.000 0.767 48 E CB 1.305 30.995 29.700 -0.017 0.000 1.120 48 E HN 0.256 nan 8.360 nan 0.000 0.405 49 F N 3.754 123.662 119.950 -0.071 0.000 2.422 49 F HA 0.489 5.020 4.527 0.006 0.000 0.333 49 F C -0.203 175.638 175.800 0.068 0.000 1.095 49 F CA -0.771 57.129 58.000 -0.167 0.000 1.038 49 F CB 0.944 39.648 39.000 -0.494 0.000 1.156 49 F HN 0.328 nan 8.300 nan 0.000 0.483 50 F N 3.483 123.487 119.950 0.091 0.000 2.588 50 F HA 0.394 4.925 4.527 0.007 0.000 0.318 50 F C -1.299 174.570 175.800 0.116 0.000 1.155 50 F CA -0.554 57.497 58.000 0.085 0.000 0.967 50 F CB 1.452 40.470 39.000 0.031 0.000 1.236 50 F HN 0.380 nan 8.300 nan 0.000 0.455 51 Q N 4.289 123.740 119.800 -0.580 0.000 2.353 51 Q HA 0.579 4.923 4.340 0.007 0.000 0.268 51 Q C -1.553 174.018 176.000 -0.715 0.000 1.045 51 Q CA -0.218 55.307 55.803 -0.464 0.000 0.811 51 Q CB 2.356 30.996 28.738 -0.164 0.000 1.305 51 Q HN 0.899 nan 8.270 nan 0.000 0.447 52 T N 2.028 116.331 114.554 -0.418 0.000 2.853 52 T HA 0.435 4.790 4.350 0.007 0.000 0.311 52 T C -0.454 174.268 174.700 0.037 0.000 1.307 52 T CA -0.432 61.568 62.100 -0.166 0.000 1.019 52 T CB 0.921 69.738 68.868 -0.086 0.000 1.264 52 T HN 0.575 nan 8.240 nan 0.000 0.497 53 N N 0.995 119.791 118.700 0.160 0.000 2.236 53 N HA 0.253 4.997 4.740 0.007 0.000 0.196 53 N C -0.890 174.688 175.510 0.113 0.000 1.114 53 N CA 0.109 53.182 53.050 0.038 0.000 0.859 53 N CB 0.156 38.583 38.487 -0.101 0.000 0.982 53 N HN 0.443 nan 8.380 nan 0.000 0.493 54 F N 1.060 121.138 119.950 0.213 0.000 2.404 54 F HA 0.252 4.784 4.527 0.008 0.000 0.354 54 F C 1.805 177.740 175.800 0.224 0.000 1.122 54 F CA -0.982 57.146 58.000 0.212 0.000 1.080 54 F CB 1.512 40.590 39.000 0.130 0.000 1.131 54 F HN -0.067 nan 8.300 nan 0.000 0.471 55 E N 2.700 122.984 120.200 0.140 0.000 2.086 55 E HA -0.215 4.139 4.350 0.007 0.000 0.200 55 E C 2.216 178.828 176.600 0.021 0.000 1.012 55 E CA 1.683 57.947 56.400 -0.227 0.000 0.812 55 E CB -0.109 29.199 29.700 -0.653 0.000 0.743 55 E HN 0.965 nan 8.360 nan 0.000 0.453 56 G N 0.181 109.041 108.800 0.100 0.000 2.432 56 G HA2 -0.272 3.693 3.960 0.007 0.000 0.219 56 G HA3 -0.272 3.693 3.960 0.007 0.000 0.219 56 G C 1.345 176.318 174.900 0.122 0.000 1.135 56 G CA 0.803 45.959 45.100 0.093 0.000 0.767 56 G HN 0.299 nan 8.290 nan 0.000 0.550 57 E N -0.155 120.172 120.200 0.212 0.000 2.072 57 E HA -0.006 4.348 4.350 0.007 0.000 0.190 57 E C 2.504 179.281 176.600 0.294 0.000 0.982 57 E CA 0.374 56.920 56.400 0.245 0.000 0.803 57 E CB -0.105 29.805 29.700 0.350 0.000 0.755 57 E HN 0.490 nan 8.360 nan 0.000 0.453 58 I N 0.885 121.636 120.570 0.302 0.000 2.151 58 I HA -0.330 3.844 4.170 0.007 0.000 0.243 58 I C 2.250 178.449 176.117 0.137 0.000 1.080 58 I CA 1.224 62.676 61.300 0.255 0.000 1.339 58 I CB -0.370 37.774 38.000 0.240 0.000 1.039 58 I HN 0.158 nan 8.210 nan 0.000 0.409 59 I N 0.500 121.123 120.570 0.088 0.000 2.179 59 I HA -0.302 3.873 4.170 0.007 0.000 0.242 59 I C 2.151 178.283 176.117 0.025 0.000 1.088 59 I CA 1.401 62.725 61.300 0.040 0.000 1.357 59 I CB -0.623 37.386 38.000 0.015 0.000 1.051 59 I HN 0.212 nan 8.210 nan 0.000 0.409 60 D N 0.996 121.411 120.400 0.026 0.000 2.116 60 D HA -0.217 4.427 4.640 0.007 0.000 0.193 60 D C 2.135 178.409 176.300 -0.043 0.000 0.998 60 D CA 1.439 55.434 54.000 -0.010 0.000 0.836 60 D CB -0.155 40.635 40.800 -0.017 0.000 0.951 60 D HN 0.084 nan 8.370 nan 0.000 0.449 61 K N 0.214 120.581 120.400 -0.055 0.000 2.062 61 K HA 0.055 4.379 4.320 0.007 0.000 0.205 61 K C 2.127 178.677 176.600 -0.082 0.000 1.051 61 K CA 0.416 56.621 56.287 -0.138 0.000 0.941 61 K CB -0.387 31.982 32.500 -0.218 0.000 0.719 61 K HN 0.144 nan 8.250 nan 0.000 0.440 62 I N 0.773 121.327 120.570 -0.026 0.000 2.151 62 I HA -0.396 3.778 4.170 0.007 0.000 0.243 62 I C 2.321 178.429 176.117 -0.015 0.000 1.080 62 I CA 1.513 62.802 61.300 -0.019 0.000 1.339 62 I CB -0.295 37.710 38.000 0.009 0.000 1.039 62 I HN 0.291 nan 8.210 nan 0.000 0.409 63 Q N 0.415 120.209 119.800 -0.011 0.000 2.084 63 Q HA -0.247 4.097 4.340 0.007 0.000 0.202 63 Q C 2.061 178.060 176.000 -0.002 0.000 0.978 63 Q CA 1.601 57.401 55.803 -0.005 0.000 0.844 63 Q CB -0.133 28.601 28.738 -0.007 0.000 0.898 63 Q HN 0.537 nan 8.270 nan 0.000 0.426 64 E N 0.172 120.363 120.200 -0.015 0.000 2.338 64 E HA -0.126 4.228 4.350 0.007 0.000 0.197 64 E C 1.965 178.602 176.600 0.063 0.000 1.007 64 E CA 0.962 57.364 56.400 0.003 0.000 0.849 64 E CB 0.044 29.727 29.700 -0.029 0.000 0.774 64 E HN 0.252 nan 8.360 nan 0.000 0.506 65 S N -0.174 115.560 115.700 0.056 0.000 2.453 65 S HA -0.071 4.403 4.470 0.007 0.000 0.231 65 S C 1.983 176.658 174.600 0.124 0.000 1.005 65 S CA 0.451 58.742 58.200 0.151 0.000 0.949 65 S CB -0.072 63.134 63.200 0.009 0.000 0.774 65 S HN 0.051 nan 8.310 nan 0.000 0.510 66 V N 2.204 122.154 119.914 0.061 0.000 2.223 66 V HA -0.028 4.096 4.120 0.007 0.000 0.244 66 V C 2.977 179.093 176.094 0.037 0.000 1.045 66 V CA 2.049 64.374 62.300 0.042 0.000 1.000 66 V CB -1.613 30.224 31.823 0.023 0.000 0.635 66 V HN 0.643 nan 8.190 nan 0.000 0.445 67 G N 0.098 108.913 108.800 0.026 0.000 2.470 67 G HA2 -0.156 3.808 3.960 0.007 0.000 0.220 67 G HA3 -0.156 3.808 3.960 0.007 0.000 0.220 67 G C 1.036 175.937 174.900 0.003 0.000 1.121 67 G CA 0.995 46.102 45.100 0.011 0.000 0.766 67 G HN 0.652 nan 8.290 nan 0.000 0.553 68 S N 0.620 116.331 115.700 0.017 0.000 2.652 68 S HA 0.251 4.725 4.470 0.007 0.000 0.267 68 S C 0.632 175.194 174.600 -0.063 0.000 1.201 68 S CA 0.202 58.378 58.200 -0.041 0.000 0.996 68 S CB 1.166 64.326 63.200 -0.068 0.000 1.054 68 S HN 0.232 nan 8.310 nan 0.000 0.561 69 D N -0.636 119.661 120.400 -0.173 0.000 2.676 69 D HA 0.072 4.716 4.640 0.007 0.000 0.239 69 D C -0.831 175.337 176.300 -0.220 0.000 1.213 69 D CA -0.210 53.691 54.000 -0.165 0.000 0.835 69 D CB -1.052 39.637 40.800 -0.185 0.000 1.009 69 D HN 0.574 nan 8.370 nan 0.000 0.479 70 Y N 0.972 121.256 120.300 -0.027 0.000 2.350 70 Y HA 0.131 4.685 4.550 0.008 0.000 0.340 70 Y C 1.646 177.535 175.900 -0.017 0.000 1.006 70 Y CA -0.665 57.418 58.100 -0.028 0.000 1.166 70 Y CB 1.483 39.922 38.460 -0.033 0.000 1.168 70 Y HN -0.087 nan 8.280 nan 0.000 0.502 71 E N 2.480 122.783 120.200 0.171 0.000 2.190 71 E HA 0.130 4.484 4.350 0.007 0.000 0.191 71 E C 0.746 177.391 176.600 0.076 0.000 0.978 71 E CA 0.412 56.866 56.400 0.092 0.000 0.839 71 E CB 0.520 30.259 29.700 0.065 0.000 0.787 71 E HN 0.824 nan 8.360 nan 0.000 0.473 72 G N 0.464 109.308 108.800 0.074 0.000 2.646 72 G HA2 0.581 4.545 3.960 0.007 0.000 0.291 72 G HA3 0.581 4.545 3.960 0.007 0.000 0.291 72 G C -1.446 173.452 174.900 -0.004 0.000 1.445 72 G CA -0.767 44.354 45.100 0.034 0.000 0.814 72 G HN -0.038 nan 8.290 nan 0.000 0.495 73 I N 0.516 121.078 120.570 -0.013 0.000 2.498 73 I HA 0.438 4.612 4.170 0.007 0.000 0.290 73 I C -0.610 175.504 176.117 -0.005 0.000 1.032 73 I CA -0.702 60.578 61.300 -0.033 0.000 1.073 73 I CB 2.276 40.254 38.000 -0.037 0.000 1.251 73 I HN 0.213 nan 8.210 nan 0.000 0.426 74 I N 6.974 127.550 120.570 0.010 0.000 2.354 74 I HA 0.499 4.673 4.170 0.007 0.000 0.292 74 I C -0.584 175.573 176.117 0.068 0.000 0.989 74 I CA -0.454 60.870 61.300 0.040 0.000 1.188 74 I CB 1.790 39.843 38.000 0.088 0.000 1.342 74 I HN 0.449 nan 8.210 nan 0.000 0.457 75 I N 6.504 127.094 120.570 0.032 0.000 2.619 75 I HA 0.402 4.576 4.170 0.007 0.000 0.292 75 I C -1.334 174.770 176.117 -0.022 0.000 1.100 75 I CA -0.456 60.872 61.300 0.047 0.000 1.043 75 I CB 1.874 39.899 38.000 0.041 0.000 1.239 75 I HN 0.504 nan 8.210 nan 0.000 0.420 76 N N 8.506 127.226 118.700 0.033 0.000 2.626 76 N HA 0.475 5.220 4.740 0.007 0.000 0.249 76 N C -2.430 173.088 175.510 0.013 0.000 1.021 76 N CA -2.391 50.623 53.050 -0.060 0.000 0.886 76 N CB 1.819 40.329 38.487 0.038 0.000 1.149 76 N HN 0.269 nan 8.380 nan 0.000 0.517 77 P HA 0.140 nan 4.420 nan 0.000 0.242 77 P C 0.728 178.050 177.300 0.036 0.000 1.197 77 P CA 0.466 63.623 63.100 0.095 0.000 0.765 77 P CB -0.042 31.740 31.700 0.137 0.000 0.936 78 G N 0.712 109.527 108.800 0.025 0.000 2.574 78 G HA2 -0.327 3.637 3.960 0.007 0.000 0.282 78 G HA3 -0.327 3.637 3.960 0.007 0.000 0.282 78 G C 1.242 176.104 174.900 -0.063 0.000 1.257 78 G CA 0.176 45.271 45.100 -0.008 0.000 0.956 78 G HN 0.306 nan 8.290 nan 0.000 0.560 79 A N -1.392 121.364 122.820 -0.107 0.000 2.139 79 A HA 0.189 4.514 4.320 0.007 0.000 0.221 79 A C 2.077 179.697 177.584 0.060 0.000 1.159 79 A CA 2.521 54.572 52.037 0.024 0.000 0.662 79 A CB -0.470 18.546 19.000 0.027 0.000 0.796 79 A HN 0.850 nan 8.150 nan 0.000 0.463 80 F N 0.503 120.454 119.950 0.001 0.000 2.502 80 F HA -0.028 4.502 4.527 0.005 0.000 0.298 80 F C 2.461 178.251 175.800 -0.016 0.000 1.111 80 F CA 0.457 58.467 58.000 0.018 0.000 1.445 80 F CB -1.018 38.002 39.000 0.033 0.000 1.081 80 F HN 0.156 nan 8.300 nan 0.000 0.558 81 S N -0.753 114.948 115.700 0.002 0.000 2.383 81 S HA -0.209 4.266 4.470 0.007 0.000 0.229 81 S C 1.690 176.257 174.600 -0.054 0.000 1.030 81 S CA 1.534 59.683 58.200 -0.085 0.000 1.002 81 S CB -0.487 62.588 63.200 -0.208 0.000 0.829 81 S HN 0.485 nan 8.310 nan 0.000 0.467 82 H N 0.513 119.716 119.070 0.221 0.000 2.525 82 H HA 0.137 4.698 4.556 0.008 0.000 0.275 82 H C 2.289 177.783 175.328 0.277 0.000 0.984 82 H CA 1.636 57.772 56.048 0.147 0.000 1.264 82 H CB -0.367 29.486 29.762 0.153 0.000 1.432 82 H HN 0.633 nan 8.280 nan 0.000 0.549 83 T N -3.119 111.700 114.554 0.441 0.000 2.964 83 T HA 0.081 4.435 4.350 0.007 0.000 0.249 83 T C 1.185 176.052 174.700 0.277 0.000 1.000 83 T CA -0.045 62.300 62.100 0.407 0.000 0.992 83 T CB -0.102 68.934 68.868 0.280 0.000 1.087 83 T HN 0.062 nan 8.240 nan 0.000 0.489 84 S N 1.271 117.109 115.700 0.230 0.000 2.955 84 S HA 0.385 4.859 4.470 0.007 0.000 0.294 84 S C 1.170 175.731 174.600 -0.065 0.000 1.198 84 S CA -0.696 57.516 58.200 0.019 0.000 1.008 84 S CB -1.035 62.143 63.200 -0.037 0.000 1.279 84 S HN 0.423 nan 8.310 nan 0.000 0.508 85 I N 3.644 124.043 120.570 -0.284 0.000 2.264 85 I HA -0.211 3.963 4.170 0.007 0.000 0.248 85 I C 2.728 178.757 176.117 -0.147 0.000 1.111 85 I CA 1.444 62.544 61.300 -0.332 0.000 1.382 85 I CB -0.517 37.240 38.000 -0.404 0.000 1.060 85 I HN 0.705 nan 8.210 nan 0.000 0.418 86 A N 1.162 123.908 122.820 -0.122 0.000 1.883 86 A HA -0.204 4.120 4.320 0.007 0.000 0.217 86 A C 2.316 179.871 177.584 -0.049 0.000 1.186 86 A CA 1.780 53.768 52.037 -0.082 0.000 0.624 86 A CB -0.885 18.060 19.000 -0.091 0.000 0.822 86 A HN 0.408 nan 8.150 nan 0.000 0.444 87 I N -0.389 120.157 120.570 -0.039 0.000 2.315 87 I HA -0.244 3.930 4.170 0.007 0.000 0.248 87 I C 2.961 179.094 176.117 0.027 0.000 1.117 87 I CA 0.858 62.162 61.300 0.007 0.000 1.404 87 I CB -0.350 37.674 38.000 0.040 0.000 1.071 87 I HN 0.365 nan 8.210 nan 0.000 0.419 88 A N 0.789 123.628 122.820 0.032 0.000 1.892 88 A HA -0.276 4.048 4.320 0.007 0.000 0.218 88 A C 1.959 179.558 177.584 0.025 0.000 1.188 88 A CA 2.318 54.386 52.037 0.051 0.000 0.631 88 A CB -0.671 18.373 19.000 0.072 0.000 0.822 88 A HN 0.339 nan 8.150 nan 0.000 0.447 89 D N -0.059 120.339 120.400 -0.003 0.000 2.097 89 D HA -0.064 4.580 4.640 0.007 0.000 0.195 89 D C 2.302 178.604 176.300 0.003 0.000 0.989 89 D CA 1.645 55.642 54.000 -0.005 0.000 0.827 89 D CB -0.628 40.159 40.800 -0.021 0.000 0.966 89 D HN 0.413 nan 8.370 nan 0.000 0.456 90 A N 0.831 123.652 122.820 0.002 0.000 1.903 90 A HA -0.224 4.100 4.320 0.007 0.000 0.219 90 A C 2.413 180.006 177.584 0.015 0.000 1.191 90 A CA 1.371 53.413 52.037 0.008 0.000 0.638 90 A CB -0.933 18.073 19.000 0.010 0.000 0.823 90 A HN 0.252 nan 8.150 nan 0.000 0.451 91 I N -1.387 119.197 120.570 0.023 0.000 2.226 91 I HA -0.294 3.880 4.170 0.007 0.000 0.245 91 I C 2.722 178.853 176.117 0.024 0.000 1.100 91 I CA 1.712 63.028 61.300 0.027 0.000 1.374 91 I CB -0.219 37.804 38.000 0.037 0.000 1.057 91 I HN 0.356 nan 8.210 nan 0.000 0.413 92 M N 0.142 119.756 119.600 0.023 0.000 2.296 92 M HA -0.152 4.333 4.480 0.007 0.000 0.265 92 M C 1.653 177.963 176.300 0.017 0.000 1.064 92 M CA 1.471 56.784 55.300 0.021 0.000 1.109 92 M CB -0.014 32.598 32.600 0.021 0.000 1.396 92 M HN 0.270 nan 8.290 nan 0.000 0.430 93 L N -3.201 118.030 121.223 0.014 0.000 2.628 93 L HA 0.453 4.797 4.340 0.007 0.000 0.229 93 L C 1.830 178.708 176.870 0.014 0.000 1.137 93 L CA 0.400 55.248 54.840 0.012 0.000 0.909 93 L CB -1.247 40.817 42.059 0.008 0.000 1.137 93 L HN -0.028 nan 8.230 nan 0.000 0.470 94 A N 0.814 123.644 122.820 0.016 0.000 2.119 94 A HA 0.302 4.626 4.320 0.007 0.000 0.217 94 A C 1.905 179.502 177.584 0.021 0.000 1.153 94 A CA 0.572 52.619 52.037 0.017 0.000 0.692 94 A CB -1.225 17.785 19.000 0.015 0.000 0.799 94 A HN 0.804 nan 8.150 nan 0.000 0.458 95 G N 0.229 109.041 108.800 0.021 0.000 2.421 95 G HA2 -0.281 3.683 3.960 0.007 0.000 0.300 95 G HA3 -0.281 3.683 3.960 0.007 0.000 0.300 95 G C 0.025 174.941 174.900 0.027 0.000 0.974 95 G CA 1.159 46.273 45.100 0.023 0.000 1.062 95 G HN 1.264 nan 8.290 nan 0.000 0.514 96 K N -1.939 118.477 120.400 0.026 0.000 2.625 96 K HA 0.547 4.871 4.320 0.007 0.000 0.284 96 K C -3.450 173.165 176.600 0.024 0.000 0.984 96 K CA -2.100 54.205 56.287 0.030 0.000 0.865 96 K CB 0.876 33.399 32.500 0.038 0.000 1.468 96 K HN -0.090 nan 8.250 nan 0.000 0.407 97 P HA 0.092 nan 4.420 nan 0.000 0.264 97 P C -0.968 176.341 177.300 0.015 0.000 1.193 97 P CA -0.402 62.709 63.100 0.019 0.000 0.763 97 P CB 0.671 32.383 31.700 0.020 0.000 0.810 98 V N 5.188 125.110 119.914 0.013 0.000 2.540 98 V HA 0.441 4.566 4.120 0.007 0.000 0.302 98 V C 0.179 176.276 176.094 0.004 0.000 1.035 98 V CA -0.479 61.826 62.300 0.009 0.000 0.873 98 V CB 1.738 33.569 31.823 0.014 0.000 0.992 98 V HN 0.375 nan 8.190 nan 0.000 0.428 99 I N 3.394 123.961 120.570 -0.005 0.000 2.389 99 I HA 0.432 4.606 4.170 0.007 0.000 0.288 99 I C -0.006 176.084 176.117 -0.045 0.000 0.999 99 I CA -0.381 60.907 61.300 -0.020 0.000 1.129 99 I CB 1.969 39.954 38.000 -0.025 0.000 1.288 99 I HN 0.685 nan 8.210 nan 0.000 0.444 100 E N 5.941 126.108 120.200 -0.055 0.000 2.227 100 E HA 0.505 4.859 4.350 0.007 0.000 0.282 100 E C -1.443 175.029 176.600 -0.214 0.000 1.015 100 E CA -0.515 55.812 56.400 -0.122 0.000 0.823 100 E CB 1.390 31.048 29.700 -0.070 0.000 1.081 100 E HN 0.351 nan 8.360 nan 0.000 0.396 101 V N 5.197 124.888 119.914 -0.372 0.000 2.628 101 V HA 0.353 4.477 4.120 0.007 0.000 0.306 101 V C -0.592 175.122 176.094 -0.633 0.000 1.045 101 V CA -0.788 61.236 62.300 -0.460 0.000 0.905 101 V CB 1.792 33.177 31.823 -0.730 0.000 0.997 101 V HN 0.714 nan 8.190 nan 0.000 0.436 102 H N 4.318 123.325 119.070 -0.105 0.000 2.667 102 H HA 0.436 4.997 4.556 0.008 0.000 0.353 102 H C 0.489 175.810 175.328 -0.010 0.000 1.072 102 H CA -0.581 55.451 56.048 -0.027 0.000 1.214 102 H CB 2.430 32.198 29.762 0.011 0.000 1.600 102 H HN 0.449 nan 8.280 nan 0.000 0.527 103 L N 1.355 122.680 121.223 0.171 0.000 1.989 103 L HA -0.132 4.213 4.340 0.007 0.000 0.211 103 L C 1.447 178.354 176.870 0.061 0.000 1.071 103 L CA 1.656 56.587 54.840 0.151 0.000 0.749 103 L CB -0.257 41.941 42.059 0.231 0.000 0.890 103 L HN 0.595 nan 8.230 nan 0.000 0.431 104 T N -3.045 111.521 114.554 0.020 0.000 2.902 104 T HA 0.151 4.505 4.350 0.007 0.000 0.280 104 T C 0.172 174.812 174.700 -0.099 0.000 0.992 104 T CA -0.815 61.219 62.100 -0.110 0.000 1.015 104 T CB 1.231 69.949 68.868 -0.249 0.000 1.044 104 T HN -0.013 nan 8.240 nan 0.000 0.520 105 N N 1.593 120.199 118.700 -0.157 0.000 2.508 105 N HA 0.069 4.813 4.740 0.007 0.000 0.253 105 N C 1.308 176.719 175.510 -0.166 0.000 1.145 105 N CA -0.911 52.041 53.050 -0.163 0.000 0.973 105 N CB -0.475 37.899 38.487 -0.189 0.000 1.305 105 N HN 0.757 nan 8.380 nan 0.000 0.506 106 I N -0.141 120.322 120.570 -0.178 0.000 2.916 106 I HA -0.160 4.014 4.170 0.007 0.000 0.267 106 I C 1.304 177.307 176.117 -0.190 0.000 1.263 106 I CA 0.709 61.886 61.300 -0.205 0.000 1.471 106 I CB -0.005 37.839 38.000 -0.260 0.000 1.089 106 I HN 0.286 nan 8.210 nan 0.000 0.468 107 Q N 2.051 121.757 119.800 -0.156 0.000 2.224 107 Q HA -0.028 4.316 4.340 0.007 0.000 0.203 107 Q C 2.008 177.919 176.000 -0.147 0.000 0.970 107 Q CA 1.649 57.370 55.803 -0.137 0.000 0.865 107 Q CB -0.057 28.616 28.738 -0.109 0.000 0.922 107 Q HN 0.755 nan 8.270 nan 0.000 0.445 108 A N 0.551 123.277 122.820 -0.157 0.000 2.460 108 A HA 0.199 4.523 4.320 0.007 0.000 0.258 108 A C 0.551 178.033 177.584 -0.170 0.000 1.300 108 A CA -0.228 51.719 52.037 -0.149 0.000 0.913 108 A CB 0.193 19.110 19.000 -0.139 0.000 1.031 108 A HN 0.048 nan 8.150 nan 0.000 0.512 109 R N -0.358 120.017 120.500 -0.209 0.000 3.173 109 R HA 0.467 4.811 4.340 0.007 0.000 0.225 109 R C -0.640 175.472 176.300 -0.313 0.000 1.587 109 R CA -1.020 54.931 56.100 -0.250 0.000 1.033 109 R CB 0.219 30.358 30.300 -0.267 0.000 1.804 109 R HN 0.270 nan 8.270 nan 0.000 0.526 110 E N 1.222 121.158 120.200 -0.439 0.000 2.485 110 E HA -0.158 4.196 4.350 0.007 0.000 0.266 110 E C 0.625 176.885 176.600 -0.567 0.000 1.090 110 E CA 0.257 56.312 56.400 -0.575 0.000 0.987 110 E CB 0.372 29.442 29.700 -1.051 0.000 0.974 110 E HN 0.447 nan 8.360 nan 0.000 0.455 111 E N 1.405 121.375 120.200 -0.383 0.000 2.085 111 E HA -0.220 4.134 4.350 0.007 0.000 0.194 111 E C 1.372 177.831 176.600 -0.234 0.000 0.994 111 E CA 1.614 57.876 56.400 -0.230 0.000 0.801 111 E CB -0.234 29.410 29.700 -0.094 0.000 0.743 111 E HN 0.647 nan 8.360 nan 0.000 0.453 112 F N -0.810 119.062 119.950 -0.131 0.000 2.641 112 F HA 0.136 4.664 4.527 0.001 0.000 0.298 112 F C 1.606 177.211 175.800 -0.326 0.000 1.146 112 F CA 0.586 58.496 58.000 -0.150 0.000 1.464 112 F CB -0.289 38.659 39.000 -0.086 0.000 1.101 112 F HN -0.108 nan 8.300 nan 0.000 0.585 113 R N 0.347 120.473 120.500 -0.624 0.000 2.334 113 R HA 0.157 4.501 4.340 0.007 0.000 0.212 113 R C 1.752 177.740 176.300 -0.520 0.000 0.897 113 R CA 0.002 55.543 56.100 -0.933 0.000 1.056 113 R CB 0.037 29.890 30.300 -0.745 0.000 1.046 113 R HN 0.301 nan 8.270 nan 0.000 0.513 114 K N 0.857 121.072 120.400 -0.308 0.000 2.031 114 K HA -0.073 4.251 4.320 0.007 0.000 0.205 114 K C 0.740 177.281 176.600 -0.099 0.000 1.049 114 K CA 0.638 56.817 56.287 -0.179 0.000 0.939 114 K CB -0.220 32.187 32.500 -0.154 0.000 0.717 114 K HN -0.020 nan 8.250 nan 0.000 0.438 115 N N 1.240 119.885 118.700 -0.091 0.000 2.454 115 N HA -0.076 4.668 4.740 0.007 0.000 0.260 115 N C -1.255 174.265 175.510 0.016 0.000 1.218 115 N CA 0.355 53.347 53.050 -0.097 0.000 0.904 115 N CB 0.721 39.092 38.487 -0.193 0.000 1.065 115 N HN -0.122 nan 8.380 nan 0.000 0.462 116 S N 3.530 119.206 115.700 -0.039 0.000 2.653 116 S HA 0.274 4.748 4.470 0.007 0.000 0.272 116 S C 0.306 174.902 174.600 -0.006 0.000 1.221 116 S CA -0.653 57.558 58.200 0.019 0.000 1.149 116 S CB -0.184 63.070 63.200 0.090 0.000 1.029 116 S HN 0.549 nan 8.310 nan 0.000 0.481 117 Y N 2.772 123.128 120.300 0.094 0.000 2.081 117 Y HA -0.204 4.348 4.550 0.004 0.000 0.280 117 Y C 3.077 179.013 175.900 0.060 0.000 1.163 117 Y CA 2.240 60.381 58.100 0.069 0.000 1.135 117 Y CB -1.149 37.349 38.460 0.063 0.000 0.970 117 Y HN 0.775 nan 8.280 nan 0.000 0.498 118 T N -3.124 111.574 114.554 0.241 0.000 2.746 118 T HA -0.138 4.216 4.350 0.007 0.000 0.267 118 T C 2.350 177.120 174.700 0.117 0.000 1.039 118 T CA 1.313 63.505 62.100 0.154 0.000 1.142 118 T CB -1.221 67.727 68.868 0.134 0.000 0.866 118 T HN 0.371 nan 8.240 nan 0.000 0.444 119 G N 1.289 110.162 108.800 0.122 0.000 2.422 119 G HA2 0.063 4.027 3.960 0.007 0.000 0.218 119 G HA3 0.063 4.027 3.960 0.007 0.000 0.218 119 G C 1.925 176.873 174.900 0.079 0.000 1.146 119 G CA 0.813 45.974 45.100 0.103 0.000 0.769 119 G HN 0.765 nan 8.290 nan 0.000 0.547 120 A N 0.992 123.862 122.820 0.083 0.000 1.972 120 A HA 0.305 4.629 4.320 0.007 0.000 0.219 120 A C 2.682 180.308 177.584 0.069 0.000 1.169 120 A CA 2.086 54.166 52.037 0.072 0.000 0.635 120 A CB -0.517 18.534 19.000 0.085 0.000 0.810 120 A HN 0.760 nan 8.150 nan 0.000 0.446 121 A N -1.618 121.250 122.820 0.079 0.000 2.119 121 A HA 0.195 4.519 4.320 0.007 0.000 0.216 121 A C 1.139 178.751 177.584 0.047 0.000 1.152 121 A CA 0.535 52.609 52.037 0.062 0.000 0.708 121 A CB -0.729 18.311 19.000 0.066 0.000 0.805 121 A HN 0.502 nan 8.150 nan 0.000 0.460 122 C N -1.365 117.963 119.300 0.047 0.000 2.500 122 C HA 0.486 4.951 4.460 0.007 0.000 0.367 122 C C 2.344 177.350 174.990 0.027 0.000 1.283 122 C CA -0.023 59.015 59.018 0.033 0.000 2.456 122 C CB 0.685 28.442 27.740 0.028 0.000 2.457 122 C HN 0.598 nan 8.230 nan 0.000 0.632 123 G N 0.544 109.355 108.800 0.019 0.000 2.418 123 G HA2 0.372 4.336 3.960 0.007 0.000 0.217 123 G HA3 0.372 4.336 3.960 0.007 0.000 0.217 123 G C 0.577 175.485 174.900 0.014 0.000 1.158 123 G CA 1.116 46.225 45.100 0.014 0.000 0.771 123 G HN 1.119 nan 8.290 nan 0.000 0.545 124 G N -2.212 106.596 108.800 0.013 0.000 2.677 124 G HA2 0.520 4.484 3.960 0.007 0.000 0.291 124 G HA3 0.520 4.484 3.960 0.007 0.000 0.291 124 G C -2.119 172.791 174.900 0.016 0.000 1.435 124 G CA -0.320 44.788 45.100 0.014 0.000 0.826 124 G HN 0.492 nan 8.290 nan 0.000 0.491 125 V N 0.338 120.269 119.914 0.029 0.000 2.808 125 V HA 0.603 4.727 4.120 0.007 0.000 0.308 125 V C -0.715 175.417 176.094 0.063 0.000 1.099 125 V CA -0.577 61.750 62.300 0.045 0.000 0.920 125 V CB 1.890 33.764 31.823 0.085 0.000 1.014 125 V HN 0.697 nan 8.190 nan 0.000 0.425 126 I N 5.450 126.056 120.570 0.059 0.000 2.466 126 I HA 0.659 4.833 4.170 0.007 0.000 0.289 126 I C -0.363 175.857 176.117 0.171 0.000 1.026 126 I CA -0.386 60.983 61.300 0.115 0.000 1.078 126 I CB 1.730 39.740 38.000 0.018 0.000 1.249 126 I HN 0.725 nan 8.210 nan 0.000 0.429 127 M N 3.912 123.645 119.600 0.222 0.000 2.446 127 M HA 0.787 5.271 4.480 0.007 0.000 0.294 127 M C 0.196 176.448 176.300 -0.080 0.000 1.158 127 M CA -0.381 54.998 55.300 0.132 0.000 0.899 127 M CB 2.333 34.986 32.600 0.088 0.000 1.687 127 M HN 0.702 nan 8.290 nan 0.000 0.455 128 G N 1.857 110.600 108.800 -0.096 0.000 2.131 128 G HA2 -0.208 3.756 3.960 0.007 0.000 0.223 128 G HA3 -0.208 3.756 3.960 0.007 0.000 0.223 128 G C -0.452 174.216 174.900 -0.387 0.000 0.990 128 G CA 0.237 45.167 45.100 -0.283 0.000 0.671 128 G HN 0.757 nan 8.290 nan 0.000 0.521 129 F N 1.321 121.261 119.950 -0.017 0.000 2.668 129 F HA 0.474 5.006 4.527 0.008 0.000 0.301 129 F C 1.821 177.624 175.800 0.005 0.000 1.106 129 F CA 0.493 58.485 58.000 -0.013 0.000 1.289 129 F CB 0.553 39.539 39.000 -0.022 0.000 1.006 129 F HN 0.692 nan 8.300 nan 0.000 0.535 130 G N 1.704 110.591 108.800 0.145 0.000 2.598 130 G HA2 -0.307 3.657 3.960 0.007 0.000 0.269 130 G HA3 -0.307 3.657 3.960 0.007 0.000 0.269 130 G C -1.689 173.326 174.900 0.191 0.000 1.289 130 G CA -0.280 44.901 45.100 0.134 0.000 0.926 130 G HN 0.187 nan 8.290 nan 0.000 0.567 131 P HA -0.051 nan 4.420 nan 0.000 0.218 131 P C 2.187 179.622 177.300 0.225 0.000 1.146 131 P CA 1.342 64.584 63.100 0.236 0.000 0.813 131 P CB -0.039 31.717 31.700 0.092 0.000 0.778 132 L N -0.125 121.178 121.223 0.134 0.000 2.127 132 L HA -0.087 4.257 4.340 0.007 0.000 0.211 132 L C 2.209 179.072 176.870 -0.011 0.000 1.089 132 L CA 2.285 57.156 54.840 0.051 0.000 0.757 132 L CB -1.636 40.452 42.059 0.048 0.000 0.899 132 L HN -0.030 nan 8.230 nan 0.000 0.434 133 G N -1.321 107.507 108.800 0.046 0.000 2.469 133 G HA2 -0.361 3.604 3.960 0.007 0.000 0.220 133 G HA3 -0.361 3.604 3.960 0.007 0.000 0.220 133 G C 1.365 176.168 174.900 -0.162 0.000 1.136 133 G CA 1.312 46.369 45.100 -0.072 0.000 0.759 133 G HN 0.538 nan 8.290 nan 0.000 0.562 134 Y N 1.110 121.380 120.300 -0.050 0.000 2.224 134 Y HA -0.088 4.466 4.550 0.007 0.000 0.289 134 Y C 2.855 178.662 175.900 -0.154 0.000 1.146 134 Y CA 1.334 59.402 58.100 -0.054 0.000 1.182 134 Y CB -0.147 38.320 38.460 0.011 0.000 0.983 134 Y HN 0.126 nan 8.280 nan 0.000 0.524 135 N N -0.228 118.400 118.700 -0.119 0.000 2.188 135 N HA -0.134 4.610 4.740 0.007 0.000 0.184 135 N C 1.699 176.872 175.510 -0.563 0.000 1.018 135 N CA 1.394 54.115 53.050 -0.549 0.000 0.858 135 N CB -0.402 37.599 38.487 -0.810 0.000 0.989 135 N HN 0.408 nan 8.380 nan 0.000 0.426 136 M N 0.362 119.751 119.600 -0.351 0.000 2.159 136 M HA -0.054 4.430 4.480 0.007 0.000 0.263 136 M C 2.167 178.354 176.300 -0.188 0.000 1.063 136 M CA 1.320 56.451 55.300 -0.281 0.000 1.110 136 M CB -0.198 32.205 32.600 -0.329 0.000 1.374 136 M HN 0.125 nan 8.290 nan 0.000 0.411 137 A N 0.546 123.272 122.820 -0.157 0.000 1.898 137 A HA -0.103 4.221 4.320 0.007 0.000 0.216 137 A C 2.137 179.694 177.584 -0.046 0.000 1.181 137 A CA 1.264 53.247 52.037 -0.090 0.000 0.620 137 A CB -0.880 18.074 19.000 -0.076 0.000 0.819 137 A HN 0.422 nan 8.150 nan 0.000 0.442 138 L N -0.979 120.211 121.223 -0.055 0.000 1.990 138 L HA -0.277 4.067 4.340 0.007 0.000 0.213 138 L C 2.880 179.788 176.870 0.064 0.000 1.072 138 L CA 2.164 57.013 54.840 0.015 0.000 0.755 138 L CB -0.428 41.644 42.059 0.021 0.000 0.889 138 L HN 0.655 nan 8.230 nan 0.000 0.432 139 M N -0.433 119.181 119.600 0.023 0.000 2.082 139 M HA -0.268 4.216 4.480 0.007 0.000 0.258 139 M C 2.283 178.618 176.300 0.059 0.000 1.069 139 M CA 2.383 57.754 55.300 0.119 0.000 1.102 139 M CB -0.206 32.450 32.600 0.094 0.000 1.336 139 M HN 0.249 nan 8.290 nan 0.000 0.404 140 A N 0.267 123.092 122.820 0.007 0.000 1.898 140 A HA -0.194 4.130 4.320 0.007 0.000 0.216 140 A C 2.097 179.692 177.584 0.018 0.000 1.181 140 A CA 1.890 53.930 52.037 0.004 0.000 0.620 140 A CB -0.766 18.222 19.000 -0.020 0.000 0.819 140 A HN 0.693 nan 8.150 nan 0.000 0.442 141 M N 0.000 119.613 119.600 0.021 0.000 2.080 141 M HA -0.110 4.374 4.480 0.007 0.000 0.260 141 M C 1.914 178.239 176.300 0.041 0.000 1.068 141 M CA 1.940 57.257 55.300 0.029 0.000 1.109 141 M CB -0.775 31.845 32.600 0.033 0.000 1.342 141 M HN 0.105 nan 8.290 nan 0.000 0.405 142 V N 0.955 120.903 119.914 0.057 0.000 2.332 142 V HA -0.298 3.826 4.120 0.007 0.000 0.248 142 V C 2.342 178.465 176.094 0.047 0.000 1.055 142 V CA 2.098 64.434 62.300 0.060 0.000 1.038 142 V CB -1.011 30.863 31.823 0.084 0.000 0.651 142 V HN 0.558 nan 8.190 nan 0.000 0.450 143 N N -0.211 118.515 118.700 0.044 0.000 2.188 143 N HA -0.061 4.683 4.740 0.007 0.000 0.184 143 N C 1.823 177.350 175.510 0.028 0.000 1.018 143 N CA 1.514 54.584 53.050 0.034 0.000 0.858 143 N CB -0.075 38.429 38.487 0.029 0.000 0.989 143 N HN 0.424 nan 8.380 nan 0.000 0.426 144 I N 1.143 121.728 120.570 0.025 0.000 2.315 144 I HA -0.209 3.966 4.170 0.007 0.000 0.248 144 I C 2.173 178.308 176.117 0.029 0.000 1.117 144 I CA 0.721 62.034 61.300 0.021 0.000 1.404 144 I CB -0.051 37.959 38.000 0.017 0.000 1.071 144 I HN 0.069 nan 8.210 nan 0.000 0.419 145 L N 0.190 121.434 121.223 0.034 0.000 2.044 145 L HA -0.138 4.206 4.340 0.007 0.000 0.205 145 L C 2.892 179.787 176.870 0.041 0.000 1.075 145 L CA 1.176 56.039 54.840 0.038 0.000 0.747 145 L CB -0.790 41.292 42.059 0.038 0.000 0.903 145 L HN 0.211 nan 8.230 nan 0.000 0.435 146 A N 0.043 122.886 122.820 0.038 0.000 1.903 146 A HA -0.319 4.005 4.320 0.007 0.000 0.219 146 A C 2.222 179.834 177.584 0.047 0.000 1.191 146 A CA 2.368 54.428 52.037 0.038 0.000 0.638 146 A CB -0.608 18.413 19.000 0.034 0.000 0.823 146 A HN 0.490 nan 8.150 nan 0.000 0.451 147 E N -1.303 118.923 120.200 0.044 0.000 2.216 147 E HA -0.042 4.312 4.350 0.007 0.000 0.192 147 E C 2.030 178.677 176.600 0.078 0.000 0.988 147 E CA 0.677 57.107 56.400 0.050 0.000 0.834 147 E CB -0.127 29.587 29.700 0.024 0.000 0.772 147 E HN 0.673 nan 8.360 nan 0.000 0.479 148 M N 0.060 119.703 119.600 0.071 0.000 2.175 148 M HA -0.131 4.353 4.480 0.007 0.000 0.264 148 M C 1.857 178.232 176.300 0.125 0.000 1.063 148 M CA 1.484 56.842 55.300 0.098 0.000 1.119 148 M CB 0.130 32.771 32.600 0.068 0.000 1.377 148 M HN -0.059 nan 8.290 nan 0.000 0.415 149 K N -0.319 120.133 120.400 0.086 0.000 2.262 149 K HA 0.122 4.446 4.320 0.007 0.000 0.200 149 K C 2.015 178.655 176.600 0.067 0.000 1.049 149 K CA 0.794 57.120 56.287 0.065 0.000 0.979 149 K CB -0.076 32.449 32.500 0.041 0.000 0.773 149 K HN 0.210 nan 8.250 nan 0.000 0.474 150 A N 1.565 124.437 122.820 0.087 0.000 1.865 150 A HA -0.206 4.118 4.320 0.007 0.000 0.217 150 A C 1.998 179.659 177.584 0.130 0.000 1.191 150 A CA 1.352 53.443 52.037 0.091 0.000 0.623 150 A CB -0.873 18.183 19.000 0.094 0.000 0.826 150 A HN 0.357 nan 8.150 nan 0.000 0.444 151 F N 0.482 120.435 119.950 0.005 0.000 2.171 151 F HA -0.251 4.280 4.527 0.007 0.000 0.300 151 F C 2.636 178.438 175.800 0.004 0.000 1.090 151 F CA 2.032 60.035 58.000 0.005 0.000 1.293 151 F CB -0.117 38.887 39.000 0.006 0.000 1.013 151 F HN 0.423 nan 8.300 nan 0.000 0.486 152 Q N 1.207 120.977 119.800 -0.050 0.000 2.047 152 Q HA -0.263 4.081 4.340 0.007 0.000 0.211 152 Q C 0.500 176.394 176.000 -0.177 0.000 1.005 152 Q CA 1.982 57.707 55.803 -0.130 0.000 0.866 152 Q CB -0.571 28.151 28.738 -0.028 0.000 0.938 152 Q HN 0.554 nan 8.270 nan 0.000 0.414 153 E N 0.000 120.139 120.200 -0.102 0.000 2.725 153 E HA 0.000 4.354 4.350 0.007 0.000 0.291 153 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 153 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440