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 1oud_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD ARQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.577 176.600 -0.039 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 2 V N 5.017 124.899 119.914 -0.053 0.000 2.311 2 V HA 0.407 4.529 4.120 0.004 0.000 0.275 2 V C -0.254 175.852 176.094 0.020 0.000 1.022 2 V CA -0.566 61.761 62.300 0.045 0.000 0.830 2 V CB 0.175 32.023 31.823 0.042 0.000 1.012 2 V HN 0.573 nan 8.190 nan 0.000 0.452 3 F N 2.478 122.430 119.950 0.004 0.000 2.450 3 F HA 0.252 4.781 4.527 0.003 0.000 0.339 3 F C 1.251 177.016 175.800 -0.057 0.000 1.146 3 F CA 0.098 58.064 58.000 -0.056 0.000 1.267 3 F CB 0.653 39.570 39.000 -0.138 0.000 1.178 3 F HN 0.451 nan 8.300 nan 0.000 0.585 4 E N 1.942 122.209 120.200 0.112 0.000 2.277 4 E HA 0.166 4.518 4.350 0.004 0.000 0.274 4 E C 0.879 177.431 176.600 -0.079 0.000 1.022 4 E CA -0.613 55.810 56.400 0.038 0.000 0.853 4 E CB 1.436 31.148 29.700 0.019 0.000 1.086 4 E HN 0.587 nan 8.360 nan 0.000 0.397 5 R N 1.627 122.048 120.500 -0.131 0.000 2.154 5 R HA -0.245 4.097 4.340 0.004 0.000 0.236 5 R C 1.850 178.039 176.300 -0.185 0.000 1.121 5 R CA 2.568 58.503 56.100 -0.274 0.000 0.915 5 R CB -0.528 29.758 30.300 -0.023 0.000 0.856 5 R HN 0.664 nan 8.270 nan 0.000 0.431 6 c N 0.537 119.097 118.600 -0.067 0.000 2.422 6 c HA -0.039 4.533 4.570 0.004 0.000 0.279 6 c C 2.554 176.627 174.090 -0.029 0.000 1.305 6 c CA 0.728 57.034 56.329 -0.037 0.000 1.757 6 c CB -0.946 41.559 42.510 -0.009 0.000 1.962 6 c HN 0.659 nan 8.230 nan 0.000 0.499 7 E N 0.658 120.855 120.200 -0.005 0.000 2.051 7 E HA -0.243 4.109 4.350 0.004 0.000 0.192 7 E C 2.061 178.701 176.600 0.066 0.000 0.991 7 E CA 1.200 57.636 56.400 0.060 0.000 0.799 7 E CB -0.187 29.581 29.700 0.113 0.000 0.748 7 E HN 0.526 nan 8.360 nan 0.000 0.449 8 L N 0.862 122.063 121.223 -0.037 0.000 2.056 8 L HA -0.056 4.286 4.340 0.004 0.000 0.207 8 L C 2.289 179.022 176.870 -0.228 0.000 1.078 8 L CA 2.090 56.739 54.840 -0.318 0.000 0.749 8 L CB -0.722 40.964 42.059 -0.622 0.000 0.901 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.214 122.513 122.820 -0.154 0.000 1.892 9 A HA -0.258 4.064 4.320 0.004 0.000 0.218 9 A C 2.443 179.998 177.584 -0.048 0.000 1.188 9 A CA 2.064 54.056 52.037 -0.075 0.000 0.631 9 A CB -0.609 18.373 19.000 -0.030 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.447 10 R N -1.188 119.292 120.500 -0.034 0.000 2.096 10 R HA -0.083 4.259 4.340 0.004 0.000 0.235 10 R C 2.310 178.595 176.300 -0.025 0.000 1.127 10 R CA 1.747 57.838 56.100 -0.016 0.000 0.968 10 R CB -0.721 29.579 30.300 -0.001 0.000 0.861 10 R HN 0.565 nan 8.270 nan 0.000 0.440 11 T N 1.756 116.288 114.554 -0.037 0.000 2.708 11 T HA -0.086 4.267 4.350 0.004 0.000 0.266 11 T C 1.916 176.563 174.700 -0.088 0.000 1.037 11 T CA 1.032 63.106 62.100 -0.044 0.000 1.146 11 T CB -0.166 68.683 68.868 -0.033 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.641 121.787 121.223 -0.128 0.000 2.042 12 L HA -0.128 4.214 4.340 0.004 0.000 0.210 12 L C 2.718 179.522 176.870 -0.111 0.000 1.076 12 L CA 1.424 56.176 54.840 -0.145 0.000 0.749 12 L CB -0.499 41.478 42.059 -0.137 0.000 0.893 12 L HN 0.237 nan 8.230 nan 0.000 0.432 13 K N 0.356 120.720 120.400 -0.059 0.000 2.057 13 K HA -0.225 4.098 4.320 0.004 0.000 0.207 13 K C 2.326 178.906 176.600 -0.033 0.000 1.049 13 K CA 1.367 57.637 56.287 -0.028 0.000 0.931 13 K CB -0.011 32.487 32.500 -0.003 0.000 0.714 13 K HN 0.084 nan 8.250 nan 0.000 0.440 14 R N 0.343 120.821 120.500 -0.036 0.000 2.148 14 R HA -0.007 4.336 4.340 0.004 0.000 0.227 14 R C 1.713 177.986 176.300 -0.045 0.000 1.103 14 R CA 0.892 56.975 56.100 -0.029 0.000 0.983 14 R CB 0.006 30.294 30.300 -0.020 0.000 0.874 14 R HN 0.212 nan 8.270 nan 0.000 0.451 15 L N -0.298 120.879 121.223 -0.076 0.000 2.627 15 L HA 0.202 4.544 4.340 0.004 0.000 0.233 15 L C 0.864 177.656 176.870 -0.131 0.000 1.144 15 L CA 0.403 55.179 54.840 -0.106 0.000 0.892 15 L CB 0.273 42.249 42.059 -0.139 0.000 1.039 15 L HN 0.464 nan 8.230 nan 0.000 0.442 16 G N -0.156 108.590 108.800 -0.090 0.000 2.198 16 G HA2 -0.279 3.683 3.960 0.004 0.000 0.257 16 G HA3 -0.279 3.683 3.960 0.004 0.000 0.257 16 G C 0.748 175.602 174.900 -0.077 0.000 1.042 16 G CA 0.183 45.249 45.100 -0.056 0.000 0.791 16 G HN 0.154 nan 8.290 nan 0.000 0.502 17 M N -0.065 119.443 119.600 -0.152 0.000 2.514 17 M HA 0.125 4.607 4.480 0.004 0.000 0.258 17 M C 0.935 177.296 176.300 0.102 0.000 1.119 17 M CA 0.236 55.397 55.300 -0.232 0.000 1.111 17 M CB -0.488 31.738 32.600 -0.624 0.000 1.390 17 M HN 0.291 nan 8.290 nan 0.000 0.475 18 D N 1.212 121.676 120.400 0.107 0.000 2.368 18 D HA 0.290 4.933 4.640 0.004 0.000 0.268 18 D C 1.193 177.601 176.300 0.180 0.000 1.298 18 D CA 1.358 55.459 54.000 0.168 0.000 0.938 18 D CB 0.073 40.935 40.800 0.103 0.000 1.101 18 D HN 0.568 nan 8.370 nan 0.000 0.509 19 G N 3.596 112.529 108.800 0.221 0.000 2.159 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.256 19 G C 0.255 175.253 174.900 0.163 0.000 0.977 19 G CA 0.133 45.324 45.100 0.151 0.000 0.652 19 G HN 0.601 nan 8.290 nan 0.000 0.531 20 Y N 2.558 122.963 120.300 0.174 0.000 2.677 20 Y HA 0.332 4.885 4.550 0.004 0.000 0.335 20 Y C 1.518 177.499 175.900 0.134 0.000 1.162 20 Y CA 0.495 58.683 58.100 0.146 0.000 1.483 20 Y CB 0.294 38.848 38.460 0.156 0.000 1.209 20 Y HN 0.358 nan 8.280 nan 0.000 0.528 21 R N 4.026 124.234 120.500 -0.486 0.000 3.516 21 R HA -0.210 4.132 4.340 0.004 0.000 0.271 21 R C 0.990 177.208 176.300 -0.137 0.000 1.098 21 R CA 0.963 56.867 56.100 -0.327 0.000 0.732 21 R CB -2.246 27.870 30.300 -0.307 0.000 1.152 21 R HN 1.429 nan 8.270 nan 0.000 0.455 22 G N -0.497 108.251 108.800 -0.086 0.000 2.159 22 G HA2 -0.322 3.640 3.960 0.004 0.000 0.256 22 G HA3 -0.322 3.640 3.960 0.004 0.000 0.256 22 G C 0.228 175.095 174.900 -0.055 0.000 0.977 22 G CA 0.335 45.401 45.100 -0.056 0.000 0.652 22 G HN 0.419 nan 8.290 nan 0.000 0.531 23 I N 2.548 123.098 120.570 -0.033 0.000 2.307 23 I HA 0.390 4.563 4.170 0.004 0.000 0.289 23 I C 1.149 177.271 176.117 0.008 0.000 1.021 23 I CA -0.305 60.911 61.300 -0.141 0.000 1.224 23 I CB 1.465 39.203 38.000 -0.436 0.000 1.376 23 I HN 0.312 nan 8.210 nan 0.000 0.470 24 S N 5.487 121.186 115.700 -0.002 0.000 2.573 24 S HA 0.056 4.529 4.470 0.004 0.000 0.277 24 S C 1.011 175.718 174.600 0.179 0.000 1.346 24 S CA -0.630 57.627 58.200 0.095 0.000 1.034 24 S CB 1.138 64.386 63.200 0.080 0.000 0.879 24 S HN 0.622 nan 8.310 nan 0.000 0.528 25 L N 2.549 123.916 121.223 0.239 0.000 2.042 25 L HA -0.005 4.337 4.340 0.004 0.000 0.210 25 L C 2.625 179.638 176.870 0.239 0.000 1.076 25 L CA 2.425 57.441 54.840 0.293 0.000 0.749 25 L CB -1.580 40.585 42.059 0.177 0.000 0.893 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.713 122.214 122.820 0.179 0.000 1.978 26 A HA -0.230 4.092 4.320 0.004 0.000 0.220 26 A C 2.133 179.808 177.584 0.152 0.000 1.170 26 A CA 1.905 54.057 52.037 0.191 0.000 0.636 26 A CB -0.746 18.374 19.000 0.200 0.000 0.810 26 A HN 0.646 nan 8.150 nan 0.000 0.448 27 N N -1.255 117.509 118.700 0.105 0.000 2.216 27 N HA -0.145 4.598 4.740 0.004 0.000 0.183 27 N C 1.599 177.101 175.510 -0.013 0.000 1.017 27 N CA 1.269 54.364 53.050 0.076 0.000 0.861 27 N CB -0.330 38.158 38.487 0.001 0.000 0.986 27 N HN 0.777 nan 8.380 nan 0.000 0.428 28 W N 1.198 122.507 121.300 0.015 0.000 2.388 28 W HA 0.028 4.690 4.660 0.003 0.000 0.294 28 W C 2.408 178.947 176.519 0.034 0.000 1.212 28 W CA 0.173 57.501 57.345 -0.028 0.000 1.271 28 W CB -0.129 29.305 29.460 -0.043 0.000 1.126 28 W HN -0.008 nan 8.180 nan 0.000 0.535 29 M N -0.814 118.925 119.600 0.231 0.000 2.117 29 M HA -0.198 4.284 4.480 0.004 0.000 0.262 29 M C 2.212 178.457 176.300 -0.092 0.000 1.065 29 M CA 1.250 56.623 55.300 0.123 0.000 1.114 29 M CB -1.929 30.752 32.600 0.135 0.000 1.361 29 M HN 0.197 nan 8.290 nan 0.000 0.408 30 c N 0.652 119.028 118.600 -0.374 0.000 2.429 30 c HA -0.163 4.409 4.570 0.004 0.000 0.277 30 c C 2.828 176.862 174.090 -0.094 0.000 1.262 30 c CA 0.902 56.833 56.329 -0.663 0.000 1.733 30 c CB -1.248 40.999 42.510 -0.439 0.000 2.010 30 c HN 0.528 nan 8.230 nan 0.000 0.483 31 L N 2.047 123.300 121.223 0.050 0.000 1.994 31 L HA 0.053 4.395 4.340 0.004 0.000 0.208 31 L C 2.669 179.574 176.870 0.059 0.000 1.071 31 L CA 2.725 57.610 54.840 0.074 0.000 0.745 31 L CB -1.026 40.985 42.059 -0.079 0.000 0.892 31 L HN 0.337 nan 8.230 nan 0.000 0.431 32 A N -0.461 122.434 122.820 0.124 0.000 1.933 32 A HA -0.262 4.060 4.320 0.004 0.000 0.218 32 A C 2.312 179.824 177.584 -0.119 0.000 1.175 32 A CA 1.989 54.040 52.037 0.024 0.000 0.628 32 A CB -0.667 18.340 19.000 0.012 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 K N -0.709 119.546 120.400 -0.242 0.000 2.009 33 K HA -0.184 4.139 4.320 0.004 0.000 0.210 33 K C 1.535 177.744 176.600 -0.651 0.000 1.049 33 K CA 2.037 57.850 56.287 -0.791 0.000 0.929 33 K CB -0.665 31.378 32.500 -0.762 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.440 34 W N 1.030 122.225 121.300 -0.175 0.000 2.584 34 W HA 0.079 4.739 4.660 0.001 0.000 0.264 34 W C 2.014 178.497 176.519 -0.061 0.000 1.264 34 W CA 0.179 57.464 57.345 -0.101 0.000 1.306 34 W CB 0.279 29.697 29.460 -0.069 0.000 1.110 34 W HN 0.115 nan 8.180 nan 0.000 0.606 35 E N -0.326 119.935 120.200 0.101 0.000 2.060 35 E HA -0.091 4.262 4.350 0.004 0.000 0.189 35 E C 1.978 178.601 176.600 0.038 0.000 0.974 35 E CA 1.777 58.235 56.400 0.096 0.000 0.808 35 E CB -0.479 29.274 29.700 0.088 0.000 0.768 35 E HN 0.297 nan 8.360 nan 0.000 0.453 36 S N -2.083 113.590 115.700 -0.044 0.000 2.728 36 S HA 0.330 4.803 4.470 0.004 0.000 0.257 36 S C 1.277 175.807 174.600 -0.117 0.000 1.060 36 S CA 0.432 58.602 58.200 -0.051 0.000 1.126 36 S CB 1.090 64.268 63.200 -0.036 0.000 1.099 36 S HN 0.249 nan 8.310 nan 0.000 0.617 37 G N 1.523 110.161 108.800 -0.269 0.000 2.225 37 G HA2 -0.312 3.650 3.960 0.004 0.000 0.264 37 G HA3 -0.312 3.650 3.960 0.004 0.000 0.264 37 G C 0.217 174.960 174.900 -0.262 0.000 1.060 37 G CA -0.048 44.812 45.100 -0.401 0.000 0.833 37 G HN 0.951 nan 8.290 nan 0.000 0.498 38 Y N -3.044 117.199 120.300 -0.096 0.000 3.825 38 Y HA -0.257 4.296 4.550 0.005 0.000 0.221 38 Y C 0.974 176.892 175.900 0.031 0.000 1.195 38 Y CA 0.482 58.544 58.100 -0.063 0.000 1.699 38 Y CB -1.661 36.797 38.460 -0.004 0.000 1.531 38 Y HN 0.577 nan 8.280 nan 0.000 0.640 39 N N 1.081 119.842 118.700 0.103 0.000 2.446 39 N HA 0.190 4.933 4.740 0.004 0.000 0.265 39 N C 0.846 176.397 175.510 0.068 0.000 0.975 39 N CA 0.211 53.315 53.050 0.089 0.000 0.928 39 N CB 1.315 39.827 38.487 0.041 0.000 1.160 39 N HN 0.216 nan 8.380 nan 0.000 0.495 40 T N 1.171 115.786 114.554 0.103 0.000 2.995 40 T HA -0.133 4.219 4.350 0.004 0.000 0.269 40 T C 1.281 176.027 174.700 0.077 0.000 1.091 40 T CA 0.932 63.083 62.100 0.084 0.000 1.128 40 T CB -0.077 68.866 68.868 0.125 0.000 0.891 40 T HN 0.663 nan 8.240 nan 0.000 0.492 41 R N 1.298 121.838 120.500 0.067 0.000 2.359 41 R HA 0.638 4.981 4.340 0.004 0.000 0.231 41 R C 0.756 177.097 176.300 0.069 0.000 0.913 41 R CA 0.041 56.183 56.100 0.071 0.000 1.075 41 R CB -0.319 30.012 30.300 0.052 0.000 1.087 41 R HN 0.295 nan 8.270 nan 0.000 0.515 42 A N 1.399 124.255 122.820 0.060 0.000 2.520 42 A HA 0.347 4.669 4.320 0.004 0.000 0.245 42 A C 0.095 177.706 177.584 0.045 0.000 1.072 42 A CA 0.412 52.477 52.037 0.046 0.000 0.761 42 A CB 0.059 19.081 19.000 0.036 0.000 1.004 42 A HN 0.535 nan 8.150 nan 0.000 0.499 43 T N 0.165 114.724 114.554 0.008 0.000 2.912 43 T HA 0.659 5.011 4.350 0.004 0.000 0.299 43 T C -0.874 173.794 174.700 -0.054 0.000 1.052 43 T CA -0.874 61.181 62.100 -0.075 0.000 0.996 43 T CB 1.460 70.266 68.868 -0.103 0.000 1.070 43 T HN 0.536 nan 8.240 nan 0.000 0.465 44 N N 0.807 119.455 118.700 -0.087 0.000 2.500 44 N HA 0.357 5.100 4.740 0.004 0.000 0.291 44 N C -1.935 173.581 175.510 0.010 0.000 1.092 44 N CA -0.626 52.419 53.050 -0.010 0.000 0.890 44 N CB 1.573 40.069 38.487 0.016 0.000 1.466 44 N HN 0.775 nan 8.380 nan 0.000 0.507 45 Y N 2.650 122.907 120.300 -0.071 0.000 2.359 45 Y HA 0.334 4.885 4.550 0.003 0.000 0.334 45 Y C -0.375 175.513 175.900 -0.020 0.000 1.058 45 Y CA -0.365 57.702 58.100 -0.054 0.000 1.244 45 Y CB 0.600 39.037 38.460 -0.038 0.000 1.187 45 Y HN 0.448 nan 8.280 nan 0.000 0.510 46 N N 6.066 124.369 118.700 -0.661 0.000 2.678 46 N HA 0.183 4.925 4.740 0.004 0.000 0.231 46 N C 0.491 175.495 175.510 -0.844 0.000 1.038 46 N CA 0.280 53.023 53.050 -0.511 0.000 0.932 46 N CB 1.605 39.932 38.487 -0.265 0.000 1.176 46 N HN 0.887 nan 8.380 nan 0.000 0.511 47 A N 1.811 124.214 122.820 -0.695 0.000 2.024 47 A HA -0.104 4.218 4.320 0.004 0.000 0.220 47 A C 2.085 179.549 177.584 -0.200 0.000 1.164 47 A CA 1.908 53.706 52.037 -0.399 0.000 0.643 47 A CB -0.580 18.411 19.000 -0.016 0.000 0.806 47 A HN 0.584 nan 8.150 nan 0.000 0.451 48 G N 0.143 108.840 108.800 -0.171 0.000 2.432 48 G HA2 -0.170 3.792 3.960 0.004 0.000 0.219 48 G HA3 -0.170 3.792 3.960 0.004 0.000 0.219 48 G C 0.997 175.847 174.900 -0.083 0.000 1.135 48 G CA 1.467 46.512 45.100 -0.092 0.000 0.767 48 G HN 0.721 nan 8.290 nan 0.000 0.550 49 D N -2.067 118.258 120.400 -0.124 0.000 2.539 49 D HA 0.048 4.690 4.640 0.004 0.000 0.232 49 D C 1.023 177.272 176.300 -0.085 0.000 1.256 49 D CA -0.465 53.485 54.000 -0.083 0.000 0.810 49 D CB -0.259 40.503 40.800 -0.063 0.000 1.090 49 D HN 0.251 nan 8.370 nan 0.000 0.519 50 R N -0.028 120.390 120.500 -0.138 0.000 3.878 50 R HA -0.133 4.209 4.340 0.004 0.000 0.330 50 R C -0.169 176.153 176.300 0.037 0.000 1.186 50 R CA 1.019 57.111 56.100 -0.013 0.000 0.885 50 R CB -2.890 27.464 30.300 0.091 0.000 1.377 50 R HN 0.493 nan 8.270 nan 0.000 0.523 51 S N -0.877 114.769 115.700 -0.090 0.000 2.681 51 S HA 0.733 5.206 4.470 0.004 0.000 0.299 51 S C 0.067 174.669 174.600 0.003 0.000 1.113 51 S CA -0.554 57.643 58.200 -0.006 0.000 1.013 51 S CB 2.817 65.990 63.200 -0.044 0.000 1.076 51 S HN 0.104 nan 8.310 nan 0.000 0.534 52 T N 1.745 116.350 114.554 0.085 0.000 2.876 52 T HA 0.484 4.837 4.350 0.004 0.000 0.289 52 T C -1.615 173.026 174.700 -0.099 0.000 1.014 52 T CA -0.724 61.347 62.100 -0.048 0.000 0.986 52 T CB 1.340 70.089 68.868 -0.198 0.000 1.021 52 T HN 0.634 nan 8.240 nan 0.000 0.458 53 D N 1.803 122.120 120.400 -0.139 0.000 2.198 53 D HA 0.367 5.009 4.640 0.004 0.000 0.245 53 D C -0.865 175.362 176.300 -0.122 0.000 1.079 53 D CA -0.010 54.007 54.000 0.028 0.000 0.854 53 D CB 1.178 42.043 40.800 0.107 0.000 1.148 53 D HN 0.446 nan 8.370 nan 0.000 0.456 54 Y N 0.296 120.703 120.300 0.179 0.000 2.409 54 Y HA 0.488 5.041 4.550 0.005 0.000 0.343 54 Y C 1.192 177.180 175.900 0.147 0.000 0.973 54 Y CA -0.391 57.798 58.100 0.148 0.000 1.064 54 Y CB 2.122 40.664 38.460 0.137 0.000 1.207 54 Y HN 0.645 nan 8.280 nan 0.000 0.452 55 G N 2.016 110.968 108.800 0.253 0.000 2.693 55 G HA2 -0.316 3.646 3.960 0.004 0.000 0.226 55 G HA3 -0.316 3.646 3.960 0.004 0.000 0.226 55 G C 0.690 175.627 174.900 0.062 0.000 1.354 55 G CA 0.023 45.215 45.100 0.152 0.000 0.873 55 G HN 0.866 nan 8.290 nan 0.000 0.562 56 I N -0.592 119.937 120.570 -0.069 0.000 2.335 56 I HA -0.033 4.139 4.170 0.004 0.000 0.251 56 I C 2.052 177.941 176.117 -0.380 0.000 1.129 56 I CA 1.947 63.075 61.300 -0.286 0.000 1.402 56 I CB -0.147 37.558 38.000 -0.493 0.000 1.069 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N 0.111 120.102 119.950 0.068 0.000 2.695 57 F HA 0.198 4.728 4.527 0.005 0.000 0.303 57 F C 0.575 176.510 175.800 0.225 0.000 1.091 57 F CA -0.448 57.576 58.000 0.041 0.000 1.300 57 F CB 0.275 39.305 39.000 0.051 0.000 1.071 57 F HN -0.046 nan 8.300 nan 0.000 0.578 58 Q N 1.402 121.410 119.800 0.347 0.000 2.443 58 Q HA -0.201 4.142 4.340 0.004 0.000 0.337 58 Q C -0.345 175.950 176.000 0.492 0.000 1.401 58 Q CA 0.646 56.663 55.803 0.356 0.000 0.943 58 Q CB -1.796 27.119 28.738 0.294 0.000 1.177 58 Q HN 0.518 nan 8.270 nan 0.000 0.394 59 I N 1.210 122.071 120.570 0.484 0.000 2.471 59 I HA 0.062 4.234 4.170 0.004 0.000 0.286 59 I C 1.296 177.691 176.117 0.462 0.000 1.079 59 I CA -0.022 61.549 61.300 0.450 0.000 1.398 59 I CB 0.551 38.774 38.000 0.371 0.000 1.403 59 I HN 0.167 nan 8.210 nan 0.000 0.530 60 N N 4.145 123.133 118.700 0.480 0.000 2.497 60 N HA -0.022 4.720 4.740 0.004 0.000 0.271 60 N C 1.100 176.821 175.510 0.352 0.000 1.142 60 N CA -0.025 53.265 53.050 0.401 0.000 0.965 60 N CB 1.170 39.860 38.487 0.337 0.000 1.077 60 N HN 0.720 nan 8.380 nan 0.000 0.462 61 S N 3.482 119.351 115.700 0.281 0.000 2.507 61 S HA -0.123 4.350 4.470 0.004 0.000 0.235 61 S C 1.711 176.280 174.600 -0.052 0.000 0.988 61 S CA 0.468 58.776 58.200 0.180 0.000 0.944 61 S CB -0.021 63.358 63.200 0.298 0.000 0.762 61 S HN 0.703 nan 8.310 nan 0.000 0.526 62 R N -0.117 120.245 120.500 -0.230 0.000 2.115 62 R HA -0.008 4.334 4.340 0.004 0.000 0.226 62 R C 1.093 176.862 176.300 -0.885 0.000 1.100 62 R CA 1.494 57.230 56.100 -0.608 0.000 0.980 62 R CB -0.105 29.663 30.300 -0.887 0.000 0.875 62 R HN 0.646 nan 8.270 nan 0.000 0.445 63 Y N -3.522 116.552 120.300 -0.378 0.000 2.585 63 Y HA 0.151 4.703 4.550 0.004 0.000 0.272 63 Y C 1.273 176.657 175.900 -0.860 0.000 1.119 63 Y CA -0.558 57.076 58.100 -0.777 0.000 1.255 63 Y CB 0.022 37.699 38.460 -1.306 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.499 64 W N 0.246 121.606 121.300 0.099 0.000 2.640 64 W HA 0.245 4.907 4.660 0.003 0.000 0.271 64 W C 0.597 177.115 176.519 -0.002 0.000 1.218 64 W CA 0.077 57.445 57.345 0.039 0.000 1.382 64 W CB 0.008 29.505 29.460 0.062 0.000 1.067 64 W HN -0.002 nan 8.180 nan 0.000 0.590 65 c N -0.336 118.366 118.600 0.171 0.000 2.971 65 c HA 0.668 5.240 4.570 0.004 0.000 0.310 65 c C -0.545 173.546 174.090 0.001 0.000 1.285 65 c CA -1.375 54.994 56.329 0.066 0.000 1.593 65 c CB 0.953 43.481 42.510 0.029 0.000 2.076 65 c HN 0.188 nan 8.230 nan 0.000 0.472 66 N N 0.897 119.583 118.700 -0.024 0.000 2.419 66 N HA 0.469 5.211 4.740 0.004 0.000 0.277 66 N C 0.048 175.525 175.510 -0.055 0.000 1.006 66 N CA -0.079 52.955 53.050 -0.027 0.000 0.923 66 N CB 1.064 39.546 38.487 -0.008 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 1.991 122.377 120.400 -0.023 0.000 2.500 67 D HA 0.198 4.840 4.640 0.004 0.000 0.217 67 D C 1.175 177.491 176.300 0.027 0.000 1.159 67 D CA 0.304 54.301 54.000 -0.005 0.000 0.828 67 D CB -0.324 40.516 40.800 0.066 0.000 1.039 67 D HN 0.684 nan 8.370 nan 0.000 0.512 68 G N 1.992 110.802 108.800 0.016 0.000 2.302 68 G HA2 -0.451 3.511 3.960 0.004 0.000 0.263 68 G HA3 -0.451 3.511 3.960 0.004 0.000 0.263 68 G C 1.054 175.968 174.900 0.024 0.000 0.995 68 G CA 0.973 46.082 45.100 0.016 0.000 0.622 68 G HN 0.622 nan 8.290 nan 0.000 0.538 69 K N -0.181 120.245 120.400 0.044 0.000 2.358 69 K HA 0.362 4.684 4.320 0.004 0.000 0.200 69 K C 0.207 176.841 176.600 0.056 0.000 1.030 69 K CA 0.566 56.881 56.287 0.048 0.000 1.097 69 K CB 0.378 32.911 32.500 0.055 0.000 0.862 69 K HN 0.211 nan 8.250 nan 0.000 0.534 70 T N 4.169 118.752 114.554 0.049 0.000 2.728 70 T HA 0.266 4.619 4.350 0.004 0.000 0.296 70 T C -2.523 172.170 174.700 -0.012 0.000 0.940 70 T CA -1.444 60.673 62.100 0.029 0.000 1.013 70 T CB 1.199 70.075 68.868 0.014 0.000 0.912 70 T HN 0.035 nan 8.240 nan 0.000 0.484 71 P HA 0.233 nan 4.420 nan 0.000 0.268 71 P C 0.948 178.215 177.300 -0.055 0.000 1.205 71 P CA 0.249 63.334 63.100 -0.024 0.000 0.771 71 P CB 0.281 31.974 31.700 -0.013 0.000 0.858 72 G N 1.464 110.235 108.800 -0.048 0.000 2.390 72 G HA2 -0.066 3.896 3.960 0.004 0.000 0.299 72 G HA3 -0.066 3.896 3.960 0.004 0.000 0.299 72 G C 0.352 175.188 174.900 -0.108 0.000 1.002 72 G CA 0.204 45.267 45.100 -0.062 0.000 0.979 72 G HN 0.809 nan 8.290 nan 0.000 0.513 73 A N -1.246 121.506 122.820 -0.113 0.000 2.294 73 A HA 0.979 5.301 4.320 0.004 0.000 0.330 73 A C 0.525 178.032 177.584 -0.129 0.000 1.133 73 A CA 0.026 51.961 52.037 -0.172 0.000 0.836 73 A CB 1.865 20.774 19.000 -0.152 0.000 1.190 73 A HN 1.849 nan 8.150 nan 0.000 0.492 74 V N -0.988 118.826 119.914 -0.165 0.000 3.158 74 V HA 0.784 4.906 4.120 0.004 0.000 0.315 74 V C -0.461 175.563 176.094 -0.117 0.000 1.148 74 V CA -0.871 61.363 62.300 -0.110 0.000 1.042 74 V CB 2.072 33.839 31.823 -0.094 0.000 1.101 74 V HN 0.837 nan 8.190 nan 0.000 0.448 75 N N 0.255 118.911 118.700 -0.072 0.000 2.791 75 N HA 0.527 5.270 4.740 0.004 0.000 0.265 75 N C 0.526 175.963 175.510 -0.122 0.000 1.580 75 N CA 0.201 53.221 53.050 -0.049 0.000 0.809 75 N CB 0.979 39.476 38.487 0.016 0.000 1.178 75 N HN 1.022 nan 8.380 nan 0.000 0.499 76 A N 0.308 123.029 122.820 -0.164 0.000 2.019 76 A HA -0.090 4.232 4.320 0.004 0.000 0.219 76 A C 1.843 179.222 177.584 -0.342 0.000 1.164 76 A CA 1.132 53.035 52.037 -0.224 0.000 0.644 76 A CB -0.455 18.471 19.000 -0.122 0.000 0.805 76 A HN 0.652 nan 8.150 nan 0.000 0.449 77 c N -1.798 116.746 118.600 -0.094 0.000 2.618 77 c HA 0.227 4.799 4.570 0.004 0.000 0.264 77 c C 0.601 174.636 174.090 -0.091 0.000 1.334 77 c CA 0.190 56.486 56.329 -0.055 0.000 1.731 77 c CB -1.903 40.677 42.510 0.116 0.000 1.852 77 c HN 0.818 nan 8.230 nan 0.000 0.566 78 H N -0.903 118.219 119.070 0.086 0.000 2.748 78 H HA -0.139 4.419 4.556 0.004 0.000 0.322 78 H C -0.444 174.907 175.328 0.040 0.000 1.208 78 H CA 0.238 56.315 56.048 0.050 0.000 1.151 78 H CB -1.726 28.061 29.762 0.042 0.000 1.505 78 H HN 0.452 nan 8.280 nan 0.000 0.429 79 L N -0.104 121.179 121.223 0.101 0.000 2.424 79 L HA 0.448 4.790 4.340 0.004 0.000 0.258 79 L C 0.286 177.167 176.870 0.019 0.000 0.995 79 L CA -0.925 53.951 54.840 0.060 0.000 0.821 79 L CB 2.211 44.301 42.059 0.053 0.000 1.383 79 L HN 0.235 nan 8.230 nan 0.000 0.410 80 S N -0.266 115.431 115.700 -0.005 0.000 2.580 80 S HA 0.084 4.557 4.470 0.004 0.000 0.274 80 S C 1.056 175.590 174.600 -0.110 0.000 1.329 80 S CA -0.636 57.535 58.200 -0.048 0.000 1.036 80 S CB 1.048 64.225 63.200 -0.038 0.000 0.919 80 S HN 0.721 nan 8.310 nan 0.000 0.515 81 c N 3.305 121.762 118.600 -0.238 0.000 2.419 81 c HA -0.002 4.571 4.570 0.004 0.000 0.283 81 c C 3.020 176.879 174.090 -0.385 0.000 1.373 81 c CA 0.921 56.952 56.329 -0.497 0.000 1.781 81 c CB -1.886 39.902 42.510 -1.204 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.152 116.727 115.700 -0.209 0.000 2.400 82 S HA -0.146 4.326 4.470 0.004 0.000 0.232 82 S C 2.022 176.606 174.600 -0.027 0.000 1.025 82 S CA 1.514 59.666 58.200 -0.079 0.000 0.993 82 S CB -0.238 62.940 63.200 -0.037 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 0.932 123.735 122.820 -0.029 0.000 2.070 83 A HA 0.138 4.461 4.320 0.004 0.000 0.220 83 A C 1.877 179.478 177.584 0.030 0.000 1.159 83 A CA 1.001 53.042 52.037 0.006 0.000 0.656 83 A CB -0.532 18.475 19.000 0.011 0.000 0.800 83 A HN 0.608 nan 8.150 nan 0.000 0.453 84 L N -0.867 120.375 121.223 0.030 0.000 2.612 84 L HA 0.164 4.506 4.340 0.004 0.000 0.230 84 L C 0.946 177.886 176.870 0.117 0.000 1.140 84 L CA 0.084 54.978 54.840 0.089 0.000 0.896 84 L CB -0.086 42.051 42.059 0.130 0.000 1.065 84 L HN 0.323 nan 8.230 nan 0.000 0.447 85 L N -1.103 120.178 121.223 0.095 0.000 2.906 85 L HA 0.216 4.558 4.340 0.004 0.000 0.255 85 L C 0.609 177.523 176.870 0.072 0.000 1.166 85 L CA -0.143 54.761 54.840 0.107 0.000 0.977 85 L CB 0.251 42.386 42.059 0.128 0.000 1.313 85 L HN 0.274 nan 8.230 nan 0.000 0.549 86 Q N 0.094 119.930 119.800 0.060 0.000 2.382 86 Q HA 0.042 4.385 4.340 0.004 0.000 0.229 86 Q C 0.123 176.156 176.000 0.055 0.000 1.006 86 Q CA -0.443 55.389 55.803 0.047 0.000 0.916 86 Q CB 1.272 30.033 28.738 0.039 0.000 1.235 86 Q HN 0.012 nan 8.270 nan 0.000 0.512 87 D N 0.148 120.569 120.400 0.035 0.000 2.162 87 D HA -0.091 4.551 4.640 0.004 0.000 0.203 87 D C 0.203 176.545 176.300 0.070 0.000 0.967 87 D CA 0.862 54.876 54.000 0.023 0.000 0.840 87 D CB 0.048 40.826 40.800 -0.037 0.000 0.972 87 D HN 0.349 nan 8.370 nan 0.000 0.482 88 N N 1.347 120.081 118.700 0.057 0.000 2.442 88 N HA 0.009 4.751 4.740 0.004 0.000 0.265 88 N C 0.845 176.405 175.510 0.083 0.000 1.138 88 N CA -0.082 53.012 53.050 0.073 0.000 0.956 88 N CB 0.798 39.308 38.487 0.039 0.000 1.067 88 N HN 0.128 nan 8.380 nan 0.000 0.474 89 I N 1.338 121.970 120.570 0.103 0.000 3.810 89 I HA 0.205 4.378 4.170 0.004 0.000 0.322 89 I C 1.516 177.646 176.117 0.021 0.000 1.288 89 I CA -0.305 61.026 61.300 0.051 0.000 1.143 89 I CB -0.002 37.989 38.000 -0.016 0.000 1.012 89 I HN 0.341 nan 8.210 nan 0.000 0.423 90 A N 2.002 124.831 122.820 0.016 0.000 1.892 90 A HA -0.228 4.094 4.320 0.004 0.000 0.218 90 A C 1.937 179.516 177.584 -0.009 0.000 1.188 90 A CA 2.330 54.362 52.037 -0.009 0.000 0.631 90 A CB -0.592 18.405 19.000 -0.005 0.000 0.822 90 A HN 0.507 nan 8.150 nan 0.000 0.447 91 D N -0.214 120.194 120.400 0.014 0.000 2.144 91 D HA 0.006 4.648 4.640 0.004 0.000 0.200 91 D C 2.238 178.560 176.300 0.036 0.000 0.978 91 D CA 1.400 55.412 54.000 0.021 0.000 0.833 91 D CB -0.449 40.369 40.800 0.031 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.691 123.552 122.820 0.068 0.000 1.933 92 A HA -0.118 4.204 4.320 0.004 0.000 0.218 92 A C 2.514 180.182 177.584 0.140 0.000 1.175 92 A CA 1.005 53.129 52.037 0.145 0.000 0.628 92 A CB -0.638 18.463 19.000 0.169 0.000 0.814 92 A HN 0.136 nan 8.150 nan 0.000 0.444 93 V N -0.326 119.618 119.914 0.050 0.000 2.358 93 V HA -0.198 3.924 4.120 0.004 0.000 0.246 93 V C 3.047 178.998 176.094 -0.239 0.000 1.047 93 V CA 1.801 64.026 62.300 -0.126 0.000 1.035 93 V CB -1.032 30.696 31.823 -0.159 0.000 0.658 93 V HN 0.606 nan 8.190 nan 0.000 0.452 94 A N -1.318 121.415 122.820 -0.145 0.000 1.933 94 A HA -0.292 4.031 4.320 0.004 0.000 0.218 94 A C 2.388 179.900 177.584 -0.120 0.000 1.175 94 A CA 2.129 54.082 52.037 -0.141 0.000 0.628 94 A CB -1.094 17.868 19.000 -0.064 0.000 0.814 94 A HN 0.612 nan 8.150 nan 0.000 0.444 95 c N -1.005 117.553 118.600 -0.070 0.000 2.457 95 c HA 0.248 4.821 4.570 0.004 0.000 0.278 95 c C 3.149 177.150 174.090 -0.148 0.000 1.309 95 c CA 0.904 57.204 56.329 -0.050 0.000 1.735 95 c CB -1.244 41.288 42.510 0.037 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.411 123.124 122.820 -0.178 0.000 1.933 96 A HA -0.169 4.153 4.320 0.004 0.000 0.218 96 A C 2.203 179.680 177.584 -0.179 0.000 1.175 96 A CA 1.740 53.650 52.037 -0.211 0.000 0.628 96 A CB -0.553 18.045 19.000 -0.669 0.000 0.814 96 A HN 0.754 nan 8.150 nan 0.000 0.444 97 K N -0.884 119.325 120.400 -0.319 0.000 2.057 97 K HA -0.176 4.146 4.320 0.004 0.000 0.207 97 K C 2.325 178.917 176.600 -0.014 0.000 1.049 97 K CA 1.546 57.658 56.287 -0.290 0.000 0.931 97 K CB -0.139 31.974 32.500 -0.644 0.000 0.714 97 K HN 0.368 nan 8.250 nan 0.000 0.440 98 R N 1.361 121.814 120.500 -0.078 0.000 2.081 98 R HA -0.098 4.245 4.340 0.004 0.000 0.235 98 R C 1.897 178.116 176.300 -0.135 0.000 1.131 98 R CA 1.343 57.431 56.100 -0.019 0.000 0.960 98 R CB -0.782 29.534 30.300 0.026 0.000 0.856 98 R HN -0.049 nan 8.270 nan 0.000 0.436 99 V N 0.772 120.389 119.914 -0.495 0.000 2.282 99 V HA -0.253 3.869 4.120 0.004 0.000 0.249 99 V C 2.235 178.119 176.094 -0.351 0.000 1.057 99 V CA 1.974 63.697 62.300 -0.961 0.000 1.032 99 V CB -0.648 30.426 31.823 -1.247 0.000 0.645 99 V HN 0.486 nan 8.190 nan 0.000 0.447 100 V N -1.761 118.101 119.914 -0.086 0.000 3.510 100 V HA 0.028 4.150 4.120 0.004 0.000 0.270 100 V C 2.075 178.195 176.094 0.045 0.000 1.201 100 V CA 1.103 63.418 62.300 0.025 0.000 1.166 100 V CB -0.972 30.955 31.823 0.173 0.000 0.825 100 V HN 0.417 nan 8.190 nan 0.000 0.484 101 R N 0.399 120.940 120.500 0.069 0.000 2.307 101 R HA 0.108 4.450 4.340 0.004 0.000 0.199 101 R C 0.130 176.453 176.300 0.038 0.000 1.000 101 R CA 0.324 56.462 56.100 0.064 0.000 1.023 101 R CB -0.099 30.261 30.300 0.100 0.000 0.908 101 R HN 0.533 nan 8.270 nan 0.000 0.473 102 D N 0.139 120.562 120.400 0.037 0.000 2.329 102 D HA 0.061 4.703 4.640 0.004 0.000 0.246 102 D C -1.232 175.063 176.300 -0.009 0.000 1.111 102 D CA -1.933 52.090 54.000 0.037 0.000 0.941 102 D CB 0.886 41.736 40.800 0.083 0.000 1.169 102 D HN -0.160 nan 8.370 nan 0.000 0.441 103 P HA -0.225 nan 4.420 nan 0.000 0.216 103 P C 0.917 178.190 177.300 -0.046 0.000 1.154 103 P CA 1.440 64.522 63.100 -0.030 0.000 0.865 103 P CB 0.321 32.005 31.700 -0.027 0.000 0.789 104 Q N -0.741 119.028 119.800 -0.052 0.000 2.170 104 Q HA 0.008 4.350 4.340 0.004 0.000 0.203 104 Q C 1.536 177.475 176.000 -0.103 0.000 0.976 104 Q CA 1.016 56.779 55.803 -0.067 0.000 0.858 104 Q CB -0.486 28.210 28.738 -0.070 0.000 0.907 104 Q HN 0.319 nan 8.270 nan 0.000 0.433 105 G N 1.064 109.799 108.800 -0.109 0.000 2.550 105 G HA2 -0.373 3.589 3.960 0.004 0.000 0.277 105 G HA3 -0.373 3.589 3.960 0.004 0.000 0.277 105 G C 0.482 175.268 174.900 -0.191 0.000 1.190 105 G CA 0.134 45.146 45.100 -0.146 0.000 0.971 105 G HN 0.348 nan 8.290 nan 0.000 0.559 106 I N 1.736 122.091 120.570 -0.358 0.000 2.567 106 I HA 0.041 4.213 4.170 0.004 0.000 0.257 106 I C 2.602 178.529 176.117 -0.317 0.000 1.184 106 I CA 1.814 62.812 61.300 -0.503 0.000 1.451 106 I CB -0.229 37.031 38.000 -1.234 0.000 1.089 106 I HN 0.482 nan 8.210 nan 0.000 0.441 107 R N 0.282 120.628 120.500 -0.256 0.000 2.328 107 R HA -0.005 4.338 4.340 0.004 0.000 0.207 107 R C 2.218 178.553 176.300 0.057 0.000 1.056 107 R CA 0.764 56.872 56.100 0.013 0.000 1.016 107 R CB -0.427 29.888 30.300 0.026 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.625 123.415 122.820 -0.052 0.000 2.024 108 A HA -0.132 4.190 4.320 0.004 0.000 0.220 108 A C 0.358 177.858 177.584 -0.140 0.000 1.164 108 A CA 0.661 52.587 52.037 -0.186 0.000 0.643 108 A CB -0.157 18.563 19.000 -0.467 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N 0.082 121.410 121.300 0.047 0.000 2.308 109 W HA 0.383 5.046 4.660 0.004 0.000 0.311 109 W C 0.648 177.258 176.519 0.153 0.000 1.088 109 W CA -0.824 56.588 57.345 0.113 0.000 1.309 109 W CB 1.141 30.680 29.460 0.132 0.000 1.229 109 W HN -0.022 nan 8.180 nan 0.000 0.427 110 V N 3.784 123.880 119.914 0.303 0.000 2.392 110 V HA -0.333 3.789 4.120 0.004 0.000 0.249 110 V C 2.332 178.543 176.094 0.195 0.000 1.059 110 V CA 2.531 64.957 62.300 0.209 0.000 1.051 110 V CB -1.034 30.867 31.823 0.131 0.000 0.658 110 V HN 0.721 nan 8.190 nan 0.000 0.455 111 A N -0.900 122.057 122.820 0.228 0.000 1.978 111 A HA -0.297 4.025 4.320 0.004 0.000 0.220 111 A C 1.932 179.572 177.584 0.094 0.000 1.170 111 A CA 1.976 54.094 52.037 0.135 0.000 0.636 111 A CB -0.897 18.212 19.000 0.182 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.635 121.971 121.300 0.060 0.000 2.358 112 W HA -0.187 4.476 4.660 0.004 0.000 0.303 112 W C 2.258 178.758 176.519 -0.031 0.000 1.208 112 W CA 1.987 59.331 57.345 -0.002 0.000 1.274 112 W CB -0.133 29.337 29.460 0.016 0.000 1.138 112 W HN 0.262 nan 8.180 nan 0.000 0.515 113 R N 0.151 120.689 120.500 0.063 0.000 2.081 113 R HA -0.167 4.175 4.340 0.004 0.000 0.235 113 R C 2.002 178.154 176.300 -0.247 0.000 1.131 113 R CA 1.929 57.960 56.100 -0.114 0.000 0.960 113 R CB -0.689 29.662 30.300 0.084 0.000 0.856 113 R HN 0.185 nan 8.270 nan 0.000 0.436 114 N N 0.145 118.732 118.700 -0.188 0.000 2.135 114 N HA -0.098 4.644 4.740 0.004 0.000 0.186 114 N C 1.392 176.691 175.510 -0.353 0.000 1.027 114 N CA 1.198 54.112 53.050 -0.228 0.000 0.849 114 N CB -0.018 38.358 38.487 -0.186 0.000 1.002 114 N HN 0.185 nan 8.380 nan 0.000 0.425 115 R N -0.647 119.577 120.500 -0.460 0.000 2.282 115 R HA 0.321 4.663 4.340 0.004 0.000 0.195 115 R C 1.225 177.239 176.300 -0.476 0.000 0.909 115 R CA 0.202 55.925 56.100 -0.629 0.000 1.039 115 R CB -0.287 29.280 30.300 -1.222 0.000 1.015 115 R HN 0.282 nan 8.270 nan 0.000 0.513 116 c N 0.080 118.326 118.600 -0.589 0.000 2.878 116 c HA 0.187 4.759 4.570 0.004 0.000 0.490 116 c C 1.241 174.860 174.090 -0.785 0.000 1.339 116 c CA -0.484 55.472 56.329 -0.622 0.000 2.353 116 c CB 0.052 42.098 42.510 -0.773 0.000 3.174 116 c HN 0.412 nan 8.230 nan 0.000 0.569 117 Q N 2.077 121.118 119.800 -1.265 0.000 2.315 117 Q HA -0.002 4.340 4.340 0.004 0.000 0.289 117 Q C 0.000 175.758 176.000 -0.403 0.000 1.044 117 Q CA 0.976 56.177 55.803 -1.002 0.000 0.920 117 Q CB -0.074 28.105 28.738 -0.932 0.000 1.214 117 Q HN 0.666 nan 8.270 nan 0.000 0.392 118 N N 1.421 119.998 118.700 -0.205 0.000 2.708 118 N HA -0.242 4.500 4.740 0.004 0.000 0.251 118 N C -1.042 174.414 175.510 -0.091 0.000 1.123 118 N CA 0.809 53.797 53.050 -0.103 0.000 0.739 118 N CB -0.452 37.981 38.487 -0.091 0.000 1.113 118 N HN 0.557 nan 8.380 nan 0.000 0.561 119 R N 0.111 120.553 120.500 -0.097 0.000 2.902 119 R HA 0.305 4.647 4.340 0.004 0.000 0.258 119 R C -0.711 175.593 176.300 0.007 0.000 1.071 119 R CA -0.878 55.193 56.100 -0.049 0.000 1.024 119 R CB 0.780 31.047 30.300 -0.055 0.000 1.184 119 R HN -0.032 nan 8.270 nan 0.000 0.492 120 D N 0.963 121.376 120.400 0.022 0.000 2.374 120 D HA 0.148 4.790 4.640 0.004 0.000 0.240 120 D C 0.038 176.386 176.300 0.080 0.000 1.229 120 D CA -0.001 54.022 54.000 0.038 0.000 0.895 120 D CB 1.103 41.912 40.800 0.015 0.000 1.046 120 D HN 0.603 nan 8.370 nan 0.000 0.498 121 A N 4.603 127.508 122.820 0.143 0.000 2.307 121 A HA 0.075 4.398 4.320 0.004 0.000 0.218 121 A C 2.010 179.745 177.584 0.251 0.000 1.228 121 A CA -0.116 52.102 52.037 0.301 0.000 0.857 121 A CB -0.044 19.163 19.000 0.345 0.000 0.897 121 A HN 0.553 nan 8.150 nan 0.000 0.495 122 R N 0.576 121.144 120.500 0.115 0.000 2.103 122 R HA -0.270 4.072 4.340 0.004 0.000 0.242 122 R C 2.360 178.685 176.300 0.041 0.000 1.142 122 R CA 1.972 58.120 56.100 0.080 0.000 0.960 122 R CB -0.427 29.898 30.300 0.041 0.000 0.858 122 R HN 0.902 nan 8.270 nan 0.000 0.439 123 Q N -0.325 119.437 119.800 -0.063 0.000 2.268 123 Q HA -0.241 4.101 4.340 0.004 0.000 0.210 123 Q C 1.186 177.086 176.000 -0.166 0.000 0.988 123 Q CA 1.880 57.582 55.803 -0.169 0.000 0.883 123 Q CB -0.520 28.033 28.738 -0.309 0.000 0.911 123 Q HN 0.463 nan 8.270 nan 0.000 0.430 124 Y N 0.884 121.232 120.300 0.079 0.000 2.439 124 Y HA -0.032 4.520 4.550 0.003 0.000 0.292 124 Y C 2.219 178.157 175.900 0.063 0.000 1.130 124 Y CA 1.041 59.197 58.100 0.093 0.000 1.254 124 Y CB 0.338 38.876 38.460 0.129 0.000 1.000 124 Y HN 0.249 nan 8.280 nan 0.000 0.554 125 V N -3.796 116.225 119.914 0.179 0.000 3.477 125 V HA 0.218 4.340 4.120 0.004 0.000 0.297 125 V C 0.324 176.456 176.094 0.064 0.000 1.433 125 V CA -0.370 61.997 62.300 0.111 0.000 1.052 125 V CB -0.126 31.764 31.823 0.112 0.000 0.895 125 V HN -0.065 nan 8.190 nan 0.000 0.438 126 Q N 2.025 121.853 119.800 0.048 0.000 2.300 126 Q HA 0.378 4.720 4.340 0.004 0.000 0.280 126 Q C 1.431 177.443 176.000 0.020 0.000 1.033 126 Q CA 1.378 57.197 55.803 0.026 0.000 0.903 126 Q CB 0.493 29.237 28.738 0.009 0.000 1.195 126 Q HN 1.018 nan 8.270 nan 0.000 0.386 127 G N 1.901 110.712 108.800 0.018 0.000 2.162 127 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 127 G C 0.733 175.641 174.900 0.013 0.000 0.976 127 G CA 0.236 45.343 45.100 0.013 0.000 0.655 127 G HN 0.666 nan 8.290 nan 0.000 0.533 128 c N 0.524 119.134 118.600 0.017 0.000 2.618 128 c HA 0.535 5.107 4.570 0.004 0.000 0.264 128 c C 2.303 176.400 174.090 0.013 0.000 1.334 128 c CA 0.565 56.902 56.329 0.013 0.000 1.731 128 c CB -0.956 41.563 42.510 0.014 0.000 1.852 128 c HN 2.071 nan 8.230 nan 0.000 0.566 129 G N 1.299 110.108 108.800 0.015 0.000 2.198 129 G HA2 -0.153 3.810 3.960 0.004 0.000 0.257 129 G HA3 -0.153 3.810 3.960 0.004 0.000 0.257 129 G C 0.016 174.925 174.900 0.016 0.000 1.042 129 G CA 0.625 45.733 45.100 0.014 0.000 0.791 129 G HN 0.958 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556