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 2icg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXASSFLEEV DRLITLSGIT FHASGTGTPE LIKIYQDALG NEFPETYKLF DATA SEQUENCE LEKYGTLTFN GVSFYGISKR GLSAASIPDV KFATEQARTF GDINKEXIXI DATA SEQUENCE KNSGYGSIFS IDTSIIGSEG EPVIVETNLS FKDNTEKKVV ANSFGEFLLE DATA SEQUENCE EIELSLTDL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 0 G C 0.000 174.936 174.900 0.060 0.000 0.946 0 G CA 0.000 45.127 45.100 0.044 0.000 0.502 3 S N 0.597 116.368 115.700 0.118 0.000 2.481 3 S HA 0.010 4.475 4.470 -0.008 0.000 0.231 3 S C 1.462 176.123 174.600 0.102 0.000 0.996 3 S CA 1.788 60.049 58.200 0.102 0.000 0.942 3 S CB -0.219 63.020 63.200 0.066 0.000 0.768 3 S HN 0.486 nan 8.310 nan 0.000 0.520 4 S N 0.615 116.386 115.700 0.119 0.000 2.503 4 S HA 0.273 4.739 4.470 -0.008 0.000 0.215 4 S C 1.003 175.679 174.600 0.127 0.000 1.003 4 S CA -0.101 58.156 58.200 0.095 0.000 0.910 4 S CB -0.432 62.813 63.200 0.075 0.000 0.790 4 S HN 0.580 nan 8.310 nan 0.000 0.514 5 F N 3.244 123.218 119.950 0.041 0.000 2.065 5 F HA -0.116 4.406 4.527 -0.007 0.000 0.298 5 F C 1.651 177.487 175.800 0.060 0.000 1.112 5 F CA 1.454 59.486 58.000 0.054 0.000 1.212 5 F CB -0.544 38.511 39.000 0.092 0.000 0.975 5 F HN 0.099 nan 8.300 nan 0.000 0.476 6 L N 0.049 121.122 121.223 -0.250 0.000 2.083 6 L HA -0.200 4.135 4.340 -0.008 0.000 0.209 6 L C 2.578 179.316 176.870 -0.220 0.000 1.083 6 L CA 1.836 56.472 54.840 -0.341 0.000 0.752 6 L CB -0.825 41.154 42.059 -0.133 0.000 0.899 6 L HN 0.305 nan 8.230 nan 0.000 0.433 7 E N 0.282 120.408 120.200 -0.124 0.000 2.085 7 E HA -0.305 4.040 4.350 -0.008 0.000 0.194 7 E C 2.008 178.539 176.600 -0.116 0.000 0.994 7 E CA 1.600 57.943 56.400 -0.094 0.000 0.801 7 E CB 0.162 29.833 29.700 -0.049 0.000 0.743 7 E HN 0.319 nan 8.360 nan 0.000 0.453 8 E N -0.047 120.081 120.200 -0.120 0.000 2.072 8 E HA -0.125 4.220 4.350 -0.008 0.000 0.191 8 E C 1.981 178.471 176.600 -0.184 0.000 0.985 8 E CA 1.104 57.435 56.400 -0.115 0.000 0.801 8 E CB -0.124 29.545 29.700 -0.052 0.000 0.750 8 E HN 0.131 nan 8.360 nan 0.000 0.452 9 V N 0.944 120.685 119.914 -0.288 0.000 2.295 9 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 9 V C 2.081 178.001 176.094 -0.290 0.000 1.049 9 V CA 2.190 64.286 62.300 -0.340 0.000 1.024 9 V CB -0.660 30.894 31.823 -0.447 0.000 0.648 9 V HN 0.364 nan 8.190 nan 0.000 0.447 10 D N -0.133 120.151 120.400 -0.194 0.000 2.117 10 D HA -0.218 4.417 4.640 -0.008 0.000 0.197 10 D C 2.330 178.526 176.300 -0.174 0.000 0.987 10 D CA 1.473 55.382 54.000 -0.153 0.000 0.829 10 D CB -0.172 40.564 40.800 -0.107 0.000 0.961 10 D HN 0.292 nan 8.370 nan 0.000 0.460 11 R N -0.179 120.230 120.500 -0.151 0.000 2.083 11 R HA -0.114 4.222 4.340 -0.008 0.000 0.237 11 R C 2.359 178.568 176.300 -0.152 0.000 1.137 11 R CA 1.283 57.307 56.100 -0.126 0.000 0.951 11 R CB -0.325 29.916 30.300 -0.099 0.000 0.851 11 R HN 0.268 nan 8.270 nan 0.000 0.434 12 L N 0.244 121.352 121.223 -0.193 0.000 2.093 12 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 12 L C 2.480 179.174 176.870 -0.293 0.000 1.085 12 L CA 1.066 55.778 54.840 -0.214 0.000 0.755 12 L CB -0.343 41.579 42.059 -0.228 0.000 0.904 12 L HN 0.253 nan 8.230 nan 0.000 0.435 13 I N -0.451 119.846 120.570 -0.455 0.000 2.286 13 I HA -0.251 3.914 4.170 -0.008 0.000 0.248 13 I C 2.496 178.430 176.117 -0.306 0.000 1.115 13 I CA 1.280 62.191 61.300 -0.648 0.000 1.392 13 I CB -0.457 36.996 38.000 -0.912 0.000 1.065 13 I HN 0.269 nan 8.210 nan 0.000 0.418 14 T N 1.391 115.819 114.554 -0.210 0.000 2.684 14 T HA -0.167 4.178 4.350 -0.008 0.000 0.267 14 T C 1.921 176.571 174.700 -0.084 0.000 1.036 14 T CA 1.381 63.409 62.100 -0.120 0.000 1.148 14 T CB -0.361 68.447 68.868 -0.100 0.000 0.863 14 T HN 0.251 nan 8.240 nan 0.000 0.436 15 L N 0.818 121.988 121.223 -0.088 0.000 2.141 15 L HA 0.024 4.359 4.340 -0.008 0.000 0.209 15 L C 1.649 178.501 176.870 -0.031 0.000 1.094 15 L CA 0.239 55.046 54.840 -0.055 0.000 0.763 15 L CB -0.361 41.664 42.059 -0.057 0.000 0.908 15 L HN 0.144 nan 8.230 nan 0.000 0.437 16 S N -0.211 115.472 115.700 -0.028 0.000 2.564 16 S HA 0.278 4.744 4.470 -0.008 0.000 0.278 16 S C 0.927 175.560 174.600 0.056 0.000 1.333 16 S CA -0.186 58.039 58.200 0.042 0.000 1.048 16 S CB 1.328 64.628 63.200 0.166 0.000 0.900 16 S HN 0.279 nan 8.310 nan 0.000 0.505 17 G N 4.002 112.831 108.800 0.049 0.000 3.707 17 G HA2 0.304 4.259 3.960 -0.008 0.000 0.286 17 G HA3 0.304 4.259 3.960 -0.008 0.000 0.286 17 G C 0.296 175.218 174.900 0.036 0.000 1.112 17 G CA -0.394 44.729 45.100 0.038 0.000 0.861 17 G HN 0.812 nan 8.290 nan 0.000 0.534 18 I N -2.410 118.192 120.570 0.053 0.000 2.676 18 I HA 0.612 4.777 4.170 -0.008 0.000 0.309 18 I C -0.472 175.624 176.117 -0.036 0.000 0.990 18 I CA -0.620 60.661 61.300 -0.031 0.000 1.168 18 I CB 1.885 39.819 38.000 -0.109 0.000 1.343 18 I HN -0.242 nan 8.210 nan 0.000 0.482 19 T N 5.013 119.492 114.554 -0.126 0.000 2.794 19 T HA 0.388 4.733 4.350 -0.008 0.000 0.296 19 T C -0.571 173.895 174.700 -0.390 0.000 0.949 19 T CA 0.209 62.199 62.100 -0.184 0.000 1.101 19 T CB -0.062 68.657 68.868 -0.247 0.000 0.905 19 T HN 0.280 nan 8.240 nan 0.000 0.516 20 F N 3.239 123.046 119.950 -0.239 0.000 2.410 20 F HA 0.277 4.799 4.527 -0.008 0.000 0.349 20 F C 1.108 176.797 175.800 -0.185 0.000 1.117 20 F CA -0.832 57.081 58.000 -0.146 0.000 1.104 20 F CB 0.840 39.758 39.000 -0.136 0.000 1.122 20 F HN 0.505 nan 8.300 nan 0.000 0.483 21 H N 3.040 122.248 119.070 0.230 0.000 2.597 21 H HA 0.635 5.186 4.556 -0.008 0.000 0.303 21 H C -0.483 174.970 175.328 0.208 0.000 1.057 21 H CA -0.496 55.659 56.048 0.177 0.000 1.261 21 H CB 1.103 30.941 29.762 0.127 0.000 1.397 21 H HN 0.674 nan 8.280 nan 0.000 0.461 22 A N 2.507 125.493 122.820 0.276 0.000 2.355 22 A HA 0.363 4.678 4.320 -0.008 0.000 0.317 22 A C 0.993 178.671 177.584 0.157 0.000 1.094 22 A CA -0.677 51.498 52.037 0.230 0.000 0.764 22 A CB 1.212 20.369 19.000 0.262 0.000 1.230 22 A HN 0.677 nan 8.150 nan 0.000 0.448 23 S N 1.323 117.094 115.700 0.118 0.000 2.368 23 S HA 0.098 4.563 4.470 -0.008 0.000 0.225 23 S C 1.740 176.361 174.600 0.035 0.000 1.030 23 S CA 1.682 59.925 58.200 0.071 0.000 0.999 23 S CB -0.286 62.944 63.200 0.050 0.000 0.844 23 S HN 2.302 nan 8.310 nan 0.000 0.459 24 G N 0.762 109.567 108.800 0.008 0.000 2.168 24 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.263 24 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.263 24 G C 0.700 175.568 174.900 -0.054 0.000 0.977 24 G CA 1.079 46.159 45.100 -0.033 0.000 0.659 24 G HN 0.758 nan 8.290 nan 0.000 0.533 25 T N -1.790 112.734 114.554 -0.050 0.000 3.092 25 T HA 0.541 4.886 4.350 -0.008 0.000 0.258 25 T C 1.290 175.945 174.700 -0.075 0.000 1.031 25 T CA 0.820 62.893 62.100 -0.046 0.000 0.925 25 T CB 1.016 69.875 68.868 -0.016 0.000 1.036 25 T HN 1.314 nan 8.240 nan 0.000 0.544 26 G N 1.948 110.679 108.800 -0.115 0.000 2.406 26 G HA2 0.480 4.435 3.960 -0.008 0.000 0.251 26 G HA3 0.480 4.435 3.960 -0.008 0.000 0.251 26 G C -0.127 174.709 174.900 -0.106 0.000 1.271 26 G CA -0.041 44.973 45.100 -0.144 0.000 0.859 26 G HN 0.588 nan 8.290 nan 0.000 0.540 27 T N -0.047 114.457 114.554 -0.085 0.000 2.883 27 T HA 0.573 4.919 4.350 -0.008 0.000 0.301 27 T C -2.170 172.508 174.700 -0.037 0.000 1.158 27 T CA -1.580 60.488 62.100 -0.053 0.000 1.007 27 T CB 2.496 71.345 68.868 -0.032 0.000 1.186 27 T HN 0.116 nan 8.240 nan 0.000 0.499 28 P HA -0.093 nan 4.420 nan 0.000 0.216 28 P C 1.054 178.355 177.300 0.002 0.000 1.150 28 P CA 1.240 64.335 63.100 -0.008 0.000 0.843 28 P CB 0.106 31.802 31.700 -0.006 0.000 0.787 29 E N -0.809 119.394 120.200 0.005 0.000 2.072 29 E HA -0.076 4.269 4.350 -0.008 0.000 0.191 29 E C 2.041 178.667 176.600 0.042 0.000 0.985 29 E CA 0.840 57.252 56.400 0.020 0.000 0.801 29 E CB -1.065 28.647 29.700 0.020 0.000 0.750 29 E HN 0.211 nan 8.360 nan 0.000 0.452 30 L N 0.141 121.385 121.223 0.035 0.000 2.156 30 L HA -0.068 4.267 4.340 -0.008 0.000 0.208 30 L C 2.124 179.037 176.870 0.072 0.000 1.095 30 L CA 0.635 55.518 54.840 0.071 0.000 0.770 30 L CB -0.216 41.840 42.059 -0.006 0.000 0.914 30 L HN 0.161 nan 8.230 nan 0.000 0.439 31 I N -0.263 120.316 120.570 0.016 0.000 2.179 31 I HA -0.325 3.840 4.170 -0.008 0.000 0.242 31 I C 2.680 178.822 176.117 0.041 0.000 1.088 31 I CA 1.308 62.643 61.300 0.059 0.000 1.357 31 I CB -0.342 37.688 38.000 0.050 0.000 1.051 31 I HN 0.213 nan 8.210 nan 0.000 0.409 32 K N 1.381 121.792 120.400 0.018 0.000 2.063 32 K HA -0.191 4.124 4.320 -0.008 0.000 0.208 32 K C 2.144 178.754 176.600 0.016 0.000 1.048 32 K CA 1.647 57.927 56.287 -0.012 0.000 0.928 32 K CB -0.118 32.381 32.500 -0.002 0.000 0.713 32 K HN 0.277 nan 8.250 nan 0.000 0.442 33 I N 0.103 120.732 120.570 0.097 0.000 2.252 33 I HA -0.273 3.892 4.170 -0.008 0.000 0.245 33 I C 1.939 178.151 176.117 0.159 0.000 1.102 33 I CA 1.042 62.417 61.300 0.124 0.000 1.385 33 I CB -0.228 37.870 38.000 0.164 0.000 1.064 33 I HN 0.150 nan 8.210 nan 0.000 0.414 34 Y N 1.097 121.420 120.300 0.038 0.000 2.200 34 Y HA -0.246 4.299 4.550 -0.007 0.000 0.290 34 Y C 2.724 178.607 175.900 -0.030 0.000 1.137 34 Y CA 1.325 59.493 58.100 0.114 0.000 1.163 34 Y CB -0.661 37.990 38.460 0.317 0.000 0.988 34 Y HN 0.185 nan 8.280 nan 0.000 0.518 35 Q N -0.154 119.514 119.800 -0.220 0.000 2.061 35 Q HA -0.214 4.121 4.340 -0.008 0.000 0.204 35 Q C 1.741 177.628 176.000 -0.188 0.000 0.984 35 Q CA 1.671 57.153 55.803 -0.534 0.000 0.846 35 Q CB -0.208 28.138 28.738 -0.653 0.000 0.902 35 Q HN 0.438 nan 8.270 nan 0.000 0.421 36 D N 0.323 120.662 120.400 -0.102 0.000 2.123 36 D HA -0.152 4.483 4.640 -0.008 0.000 0.196 36 D C 1.748 178.030 176.300 -0.031 0.000 0.992 36 D CA 1.421 55.389 54.000 -0.052 0.000 0.833 36 D CB -0.276 40.507 40.800 -0.029 0.000 0.954 36 D HN 0.280 nan 8.370 nan 0.000 0.455 37 A N 0.487 123.292 122.820 -0.025 0.000 1.902 37 A HA -0.092 4.223 4.320 -0.008 0.000 0.217 37 A C 2.328 179.908 177.584 -0.007 0.000 1.181 37 A CA 0.911 52.931 52.037 -0.028 0.000 0.623 37 A CB -0.684 18.273 19.000 -0.071 0.000 0.818 37 A HN 0.223 nan 8.150 nan 0.000 0.443 38 L N -1.385 119.853 121.223 0.027 0.000 2.418 38 L HA 0.136 4.472 4.340 -0.008 0.000 0.218 38 L C 1.648 178.549 176.870 0.050 0.000 1.125 38 L CA 0.557 55.440 54.840 0.071 0.000 0.835 38 L CB -0.350 41.825 42.059 0.194 0.000 0.953 38 L HN 0.606 nan 8.230 nan 0.000 0.454 39 G N 1.062 109.871 108.800 0.015 0.000 2.198 39 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.257 39 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.257 39 G C -0.322 174.588 174.900 0.017 0.000 1.042 39 G CA 0.225 45.328 45.100 0.006 0.000 0.791 39 G HN 0.540 nan 8.290 nan 0.000 0.502 40 N N -0.580 118.126 118.700 0.011 0.000 2.225 40 N HA 0.500 5.236 4.740 -0.008 0.000 0.298 40 N C -0.878 174.603 175.510 -0.048 0.000 1.076 40 N CA -0.767 52.312 53.050 0.048 0.000 0.792 40 N CB 1.504 40.108 38.487 0.196 0.000 1.498 40 N HN 0.091 nan 8.380 nan 0.000 0.474 41 E N 1.047 121.252 120.200 0.008 0.000 2.316 41 E HA 0.147 4.492 4.350 -0.008 0.000 0.275 41 E C -0.588 176.132 176.600 0.199 0.000 1.029 41 E CA -0.201 56.203 56.400 0.008 0.000 0.871 41 E CB 0.129 29.851 29.700 0.037 0.000 1.022 41 E HN 0.238 nan 8.360 nan 0.000 0.418 42 F N 3.367 123.380 119.950 0.106 0.000 2.396 42 F HA 0.356 4.878 4.527 -0.009 0.000 0.343 42 F C -1.652 174.218 175.800 0.116 0.000 1.104 42 F CA -3.559 54.531 58.000 0.151 0.000 1.161 42 F CB 0.162 39.305 39.000 0.239 0.000 1.146 42 F HN 0.295 nan 8.300 nan 0.000 0.522 43 P HA 0.036 nan 4.420 nan 0.000 0.269 43 P C 0.654 178.062 177.300 0.180 0.000 1.215 43 P CA -0.076 63.134 63.100 0.183 0.000 0.780 43 P CB 0.940 32.717 31.700 0.129 0.000 0.898 44 E N 1.641 121.917 120.200 0.126 0.000 2.070 44 E HA -0.221 4.124 4.350 -0.008 0.000 0.197 44 E C 1.629 178.299 176.600 0.117 0.000 1.004 44 E CA 2.701 59.170 56.400 0.115 0.000 0.805 44 E CB -1.114 28.640 29.700 0.089 0.000 0.744 44 E HN 0.600 nan 8.360 nan 0.000 0.451 45 T N -2.027 112.559 114.554 0.053 0.000 2.867 45 T HA -0.192 4.153 4.350 -0.008 0.000 0.268 45 T C 1.927 176.712 174.700 0.142 0.000 1.057 45 T CA 1.263 63.320 62.100 -0.071 0.000 1.136 45 T CB -0.695 67.880 68.868 -0.489 0.000 0.874 45 T HN 0.271 nan 8.240 nan 0.000 0.466 46 Y N 2.389 122.645 120.300 -0.075 0.000 2.200 46 Y HA 0.139 4.684 4.550 -0.008 0.000 0.290 46 Y C 2.316 178.217 175.900 0.003 0.000 1.137 46 Y CA 0.917 58.803 58.100 -0.358 0.000 1.163 46 Y CB -0.237 37.866 38.460 -0.595 0.000 0.988 46 Y HN 0.139 nan 8.280 nan 0.000 0.518 47 K N -0.202 120.238 120.400 0.067 0.000 2.148 47 K HA -0.132 4.183 4.320 -0.008 0.000 0.204 47 K C 2.073 178.719 176.600 0.077 0.000 1.050 47 K CA 1.438 57.759 56.287 0.056 0.000 0.942 47 K CB -0.295 32.288 32.500 0.139 0.000 0.724 47 K HN 0.336 nan 8.250 nan 0.000 0.446 48 L N 0.071 121.407 121.223 0.189 0.000 2.046 48 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 48 L C 2.398 179.445 176.870 0.294 0.000 1.077 48 L CA 1.180 56.172 54.840 0.253 0.000 0.747 48 L CB -0.434 41.876 42.059 0.417 0.000 0.896 48 L HN 0.125 nan 8.230 nan 0.000 0.432 49 F N 0.540 120.677 119.950 0.312 0.000 2.134 49 F HA -0.219 4.303 4.527 -0.008 0.000 0.299 49 F C 2.151 178.010 175.800 0.098 0.000 1.097 49 F CA 1.477 59.691 58.000 0.356 0.000 1.264 49 F CB -0.145 39.174 39.000 0.532 0.000 1.001 49 F HN -0.122 nan 8.300 nan 0.000 0.479 50 L N 0.096 121.231 121.223 -0.148 0.000 2.017 50 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 50 L C 2.543 179.265 176.870 -0.247 0.000 1.073 50 L CA 1.931 56.583 54.840 -0.313 0.000 0.745 50 L CB -0.820 41.053 42.059 -0.309 0.000 0.894 50 L HN 0.218 nan 8.230 nan 0.000 0.432 51 E N 0.219 120.325 120.200 -0.157 0.000 2.047 51 E HA -0.271 4.074 4.350 -0.008 0.000 0.191 51 E C 2.114 178.586 176.600 -0.214 0.000 0.987 51 E CA 1.300 57.615 56.400 -0.142 0.000 0.799 51 E CB 0.200 29.852 29.700 -0.080 0.000 0.752 51 E HN 0.120 nan 8.360 nan 0.000 0.449 52 K N -0.862 119.362 120.400 -0.292 0.000 2.076 52 K HA -0.077 4.238 4.320 -0.008 0.000 0.204 52 K C 1.261 177.444 176.600 -0.695 0.000 1.051 52 K CA 1.414 57.383 56.287 -0.530 0.000 0.949 52 K CB -0.051 32.012 32.500 -0.729 0.000 0.726 52 K HN 0.170 nan 8.250 nan 0.000 0.443 53 Y N -1.782 118.324 120.300 -0.323 0.000 2.581 53 Y HA 0.301 4.846 4.550 -0.008 0.000 0.271 53 Y C 1.713 177.403 175.900 -0.351 0.000 1.100 53 Y CA 0.325 58.215 58.100 -0.350 0.000 1.281 53 Y CB 0.491 38.679 38.460 -0.452 0.000 1.237 53 Y HN 0.234 nan 8.280 nan 0.000 0.514 54 G N 0.399 108.990 108.800 -0.349 0.000 4.655 54 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.220 54 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.220 54 G C 0.499 175.298 174.900 -0.169 0.000 1.403 54 G CA 0.773 45.731 45.100 -0.237 0.000 0.931 54 G HN 0.620 nan 8.290 nan 0.000 0.654 55 T N -2.103 112.442 114.554 -0.015 0.000 2.883 55 T HA 0.751 5.096 4.350 -0.008 0.000 0.296 55 T C -1.351 173.551 174.700 0.336 0.000 1.117 55 T CA -0.192 62.073 62.100 0.275 0.000 1.006 55 T CB 2.616 71.664 68.868 0.300 0.000 1.191 55 T HN 1.382 nan 8.240 nan 0.000 0.508 56 L N 1.028 122.614 121.223 0.605 0.000 2.516 56 L HA 0.687 5.022 4.340 -0.008 0.000 0.267 56 L C -0.961 176.268 176.870 0.598 0.000 0.957 56 L CA 0.022 55.198 54.840 0.561 0.000 0.860 56 L CB 2.295 44.717 42.059 0.604 0.000 1.265 56 L HN 1.065 nan 8.230 nan 0.000 0.403 57 T N 5.086 119.934 114.554 0.490 0.000 2.848 57 T HA 0.797 5.142 4.350 -0.008 0.000 0.285 57 T C -1.213 173.686 174.700 0.333 0.000 0.995 57 T CA -0.188 62.111 62.100 0.332 0.000 0.970 57 T CB 0.927 69.942 68.868 0.246 0.000 0.976 57 T HN 0.354 nan 8.240 nan 0.000 0.441 58 F N 0.672 120.622 119.950 0.001 0.000 2.605 58 F HA 0.610 5.132 4.527 -0.008 0.000 0.320 58 F C 0.016 175.719 175.800 -0.162 0.000 1.159 58 F CA -1.253 56.586 58.000 -0.268 0.000 0.999 58 F CB 0.638 39.128 39.000 -0.851 0.000 1.258 58 F HN 0.448 nan 8.300 nan 0.000 0.464 59 N N 1.829 120.504 118.700 -0.041 0.000 2.747 59 N HA -0.168 4.568 4.740 -0.008 0.000 0.249 59 N C 1.251 176.702 175.510 -0.099 0.000 1.107 59 N CA 1.598 54.613 53.050 -0.058 0.000 0.707 59 N CB -1.224 37.238 38.487 -0.041 0.000 1.054 59 N HN 1.868 nan 8.380 nan 0.000 0.555 60 G N -2.228 106.526 108.800 -0.076 0.000 2.205 60 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.269 60 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.269 60 G C 0.171 174.978 174.900 -0.155 0.000 0.977 60 G CA 0.602 45.653 45.100 -0.082 0.000 0.652 60 G HN 0.544 nan 8.290 nan 0.000 0.539 61 V N 1.027 120.750 119.914 -0.319 0.000 2.455 61 V HA 0.560 4.675 4.120 -0.008 0.000 0.273 61 V C 0.659 176.515 176.094 -0.397 0.000 1.045 61 V CA 0.657 62.687 62.300 -0.452 0.000 0.976 61 V CB 1.518 32.914 31.823 -0.712 0.000 0.993 61 V HN 0.438 nan 8.190 nan 0.000 0.475 62 S N 5.581 121.133 115.700 -0.247 0.000 2.498 62 S HA 0.681 5.146 4.470 -0.008 0.000 0.317 62 S C -0.967 173.550 174.600 -0.138 0.000 1.090 62 S CA -0.506 57.691 58.200 -0.004 0.000 1.089 62 S CB 0.366 63.663 63.200 0.163 0.000 0.997 62 S HN 0.392 nan 8.310 nan 0.000 0.470 63 F N 5.303 125.351 119.950 0.162 0.000 2.404 63 F HA 0.460 4.982 4.527 -0.008 0.000 0.354 63 F C -0.068 176.046 175.800 0.522 0.000 1.122 63 F CA -0.673 57.465 58.000 0.231 0.000 1.080 63 F CB 0.607 39.762 39.000 0.258 0.000 1.131 63 F HN 0.481 nan 8.300 nan 0.000 0.471 64 Y N 1.618 122.179 120.300 0.435 0.000 2.326 64 Y HA 0.636 5.180 4.550 -0.009 0.000 0.333 64 Y C 0.855 177.070 175.900 0.525 0.000 1.240 64 Y CA -1.091 57.243 58.100 0.390 0.000 1.365 64 Y CB 0.687 39.307 38.460 0.267 0.000 1.289 64 Y HN 0.694 nan 8.280 nan 0.000 0.548 65 G N 0.467 109.609 108.800 0.569 0.000 2.512 65 G HA2 0.282 4.237 3.960 -0.008 0.000 0.186 65 G HA3 0.282 4.237 3.960 -0.008 0.000 0.186 65 G C -1.517 173.500 174.900 0.196 0.000 1.189 65 G CA -0.983 44.352 45.100 0.392 0.000 0.994 65 G HN 0.397 nan 8.290 nan 0.000 0.506 66 I N 2.936 123.478 120.570 -0.046 0.000 2.329 66 I HA 0.274 4.440 4.170 -0.008 0.000 0.295 66 I C 1.188 177.300 176.117 -0.009 0.000 1.109 66 I CA -0.222 60.959 61.300 -0.197 0.000 1.297 66 I CB 0.801 38.530 38.000 -0.452 0.000 1.433 66 I HN 0.514 nan 8.210 nan 0.000 0.509 67 S N 5.755 121.515 115.700 0.099 0.000 2.617 67 S HA 0.238 4.703 4.470 -0.008 0.000 0.259 67 S C 1.120 175.758 174.600 0.064 0.000 1.301 67 S CA -0.606 57.648 58.200 0.090 0.000 0.984 67 S CB 1.201 64.458 63.200 0.094 0.000 0.954 67 S HN 0.566 nan 8.310 nan 0.000 0.572 68 K N 0.605 121.034 120.400 0.048 0.000 2.063 68 K HA -0.085 4.230 4.320 -0.008 0.000 0.208 68 K C 2.202 178.827 176.600 0.042 0.000 1.048 68 K CA 1.357 57.666 56.287 0.036 0.000 0.928 68 K CB -0.240 32.277 32.500 0.028 0.000 0.713 68 K HN 0.549 nan 8.250 nan 0.000 0.442 69 R N 0.367 120.894 120.500 0.046 0.000 2.276 69 R HA 0.007 4.343 4.340 -0.008 0.000 0.203 69 R C 1.327 177.679 176.300 0.087 0.000 1.017 69 R CA 0.402 56.531 56.100 0.048 0.000 1.010 69 R CB -0.051 30.262 30.300 0.022 0.000 0.900 69 R HN 0.360 nan 8.270 nan 0.000 0.469 70 G N 1.594 110.477 108.800 0.139 0.000 2.622 70 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.307 70 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.307 70 G C 0.705 175.751 174.900 0.244 0.000 1.226 70 G CA 0.281 45.532 45.100 0.252 0.000 0.997 70 G HN 0.246 nan 8.290 nan 0.000 0.551 71 L N 1.018 122.348 121.223 0.179 0.000 2.353 71 L HA -0.004 4.331 4.340 -0.008 0.000 0.220 71 L C 2.630 179.535 176.870 0.059 0.000 1.133 71 L CA 1.562 56.441 54.840 0.065 0.000 0.798 71 L CB -0.271 41.813 42.059 0.040 0.000 0.922 71 L HN 0.405 nan 8.230 nan 0.000 0.445 72 S N -0.315 115.423 115.700 0.065 0.000 2.575 72 S HA 0.240 4.705 4.470 -0.008 0.000 0.215 72 S C 1.000 175.613 174.600 0.021 0.000 0.966 72 S CA -0.134 58.091 58.200 0.041 0.000 0.911 72 S CB -0.024 63.194 63.200 0.031 0.000 0.780 72 S HN 0.357 nan 8.310 nan 0.000 0.514 73 A N 1.313 124.154 122.820 0.036 0.000 2.565 73 A HA 0.495 4.810 4.320 -0.008 0.000 0.237 73 A C 1.007 178.498 177.584 -0.156 0.000 1.053 73 A CA 0.471 52.486 52.037 -0.036 0.000 0.755 73 A CB 0.047 19.068 19.000 0.035 0.000 0.980 73 A HN 0.465 nan 8.150 nan 0.000 0.506 74 A N 2.067 124.672 122.820 -0.358 0.000 2.538 74 A HA 0.566 4.881 4.320 -0.008 0.000 0.269 74 A C 0.578 177.388 177.584 -1.290 0.000 1.231 74 A CA 0.660 52.335 52.037 -0.604 0.000 0.948 74 A CB -0.324 18.528 19.000 -0.247 0.000 1.110 74 A HN 1.896 nan 8.150 nan 0.000 0.529 75 S N -0.843 114.098 115.700 -1.265 0.000 2.611 75 S HA 0.562 5.027 4.470 -0.008 0.000 0.268 75 S C -0.404 173.898 174.600 -0.497 0.000 1.156 75 S CA -0.531 57.073 58.200 -0.993 0.000 0.817 75 S CB 0.078 63.027 63.200 -0.419 0.000 1.122 75 S HN 1.162 nan 8.310 nan 0.000 0.466 76 I N -0.940 119.503 120.570 -0.212 0.000 2.892 76 I HA 0.406 4.571 4.170 -0.008 0.000 0.287 76 I C -1.902 174.088 176.117 -0.212 0.000 1.205 76 I CA -1.028 60.088 61.300 -0.306 0.000 1.409 76 I CB -0.325 37.412 38.000 -0.439 0.000 1.367 76 I HN 0.521 nan 8.210 nan 0.000 0.597 77 P HA 0.079 nan 4.420 nan 0.000 0.254 77 P C -0.426 176.823 177.300 -0.083 0.000 1.494 77 P CA 0.027 62.983 63.100 -0.241 0.000 0.961 77 P CB -0.091 31.709 31.700 0.166 0.000 1.493 78 D N 0.622 121.001 120.400 -0.035 0.000 2.383 78 D HA -0.017 4.618 4.640 -0.008 0.000 0.252 78 D C 1.022 177.454 176.300 0.220 0.000 1.166 78 D CA -0.084 54.014 54.000 0.163 0.000 0.879 78 D CB 2.230 43.145 40.800 0.190 0.000 1.164 78 D HN -0.163 nan 8.370 nan 0.000 0.462 79 V N 5.083 125.225 119.914 0.381 0.000 2.548 79 V HA -0.147 3.968 4.120 -0.008 0.000 0.249 79 V C 2.347 178.645 176.094 0.339 0.000 1.055 79 V CA 1.743 64.286 62.300 0.404 0.000 1.065 79 V CB -0.281 31.822 31.823 0.465 0.000 0.681 79 V HN 0.601 nan 8.190 nan 0.000 0.462 80 K N -0.829 119.782 120.400 0.351 0.000 2.025 80 K HA -0.208 4.107 4.320 -0.008 0.000 0.207 80 K C 2.125 178.792 176.600 0.113 0.000 1.049 80 K CA 2.070 58.431 56.287 0.123 0.000 0.933 80 K CB -0.477 31.873 32.500 -0.250 0.000 0.714 80 K HN 0.459 nan 8.250 nan 0.000 0.438 81 F N 1.502 121.471 119.950 0.031 0.000 2.065 81 F HA -0.271 4.252 4.527 -0.006 0.000 0.298 81 F C 2.111 177.929 175.800 0.030 0.000 1.112 81 F CA 2.040 60.050 58.000 0.017 0.000 1.212 81 F CB -0.643 38.357 39.000 -0.000 0.000 0.975 81 F HN 0.152 nan 8.300 nan 0.000 0.476 82 A N -0.747 122.158 122.820 0.142 0.000 1.883 82 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 82 A C 2.192 179.797 177.584 0.035 0.000 1.186 82 A CA 2.426 54.507 52.037 0.073 0.000 0.624 82 A CB -1.452 17.630 19.000 0.137 0.000 0.822 82 A HN 0.473 nan 8.150 nan 0.000 0.444 83 T N -0.166 114.434 114.554 0.076 0.000 2.777 83 T HA -0.104 4.242 4.350 -0.008 0.000 0.266 83 T C 1.787 176.488 174.700 0.001 0.000 1.040 83 T CA 1.541 63.676 62.100 0.059 0.000 1.141 83 T CB -0.249 68.680 68.868 0.102 0.000 0.868 83 T HN 0.637 nan 8.240 nan 0.000 0.444 84 E N 0.849 121.025 120.200 -0.039 0.000 2.077 84 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 84 E C 2.365 178.902 176.600 -0.104 0.000 0.989 84 E CA 1.045 57.400 56.400 -0.075 0.000 0.800 84 E CB -0.128 29.514 29.700 -0.097 0.000 0.746 84 E HN 0.465 nan 8.360 nan 0.000 0.452 85 Q N 0.707 120.397 119.800 -0.184 0.000 2.020 85 Q HA -0.171 4.164 4.340 -0.008 0.000 0.202 85 Q C 2.103 178.171 176.000 0.114 0.000 0.982 85 Q CA 1.826 57.570 55.803 -0.099 0.000 0.838 85 Q CB -0.195 28.355 28.738 -0.312 0.000 0.899 85 Q HN 0.246 nan 8.270 nan 0.000 0.423 86 A N 0.587 123.441 122.820 0.057 0.000 1.940 86 A HA -0.223 4.092 4.320 -0.008 0.000 0.219 86 A C 2.052 179.683 177.584 0.078 0.000 1.176 86 A CA 1.658 53.748 52.037 0.088 0.000 0.631 86 A CB -0.527 18.490 19.000 0.029 0.000 0.814 86 A HN 0.395 nan 8.150 nan 0.000 0.446 87 R N -1.047 119.469 120.500 0.028 0.000 2.073 87 R HA -0.088 4.247 4.340 -0.008 0.000 0.234 87 R C 2.278 178.564 176.300 -0.023 0.000 1.134 87 R CA 1.822 57.929 56.100 0.011 0.000 0.952 87 R CB -0.830 29.468 30.300 -0.003 0.000 0.850 87 R HN 0.507 nan 8.270 nan 0.000 0.433 88 T N 0.500 115.006 114.554 -0.080 0.000 2.759 88 T HA -0.131 4.214 4.350 -0.008 0.000 0.269 88 T C 1.099 175.561 174.700 -0.397 0.000 1.042 88 T CA 1.330 63.272 62.100 -0.264 0.000 1.140 88 T CB -0.166 68.473 68.868 -0.381 0.000 0.864 88 T HN 0.125 nan 8.240 nan 0.000 0.455 89 F N 0.332 120.273 119.950 -0.015 0.000 2.765 89 F HA 0.384 4.908 4.527 -0.005 0.000 0.302 89 F C 1.909 177.723 175.800 0.023 0.000 1.111 89 F CA 0.006 58.008 58.000 0.002 0.000 1.359 89 F CB -0.134 38.866 39.000 -0.000 0.000 1.097 89 F HN 0.278 nan 8.300 nan 0.000 0.577 90 G N -0.018 108.861 108.800 0.132 0.000 2.179 90 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.260 90 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.260 90 G C 0.943 175.973 174.900 0.217 0.000 0.977 90 G CA 0.561 45.745 45.100 0.140 0.000 0.641 90 G HN 0.302 nan 8.290 nan 0.000 0.533 91 D N 0.047 120.544 120.400 0.161 0.000 2.317 91 D HA 0.161 4.796 4.640 -0.008 0.000 0.211 91 D C 1.687 177.899 176.300 -0.147 0.000 0.966 91 D CA 1.443 55.498 54.000 0.092 0.000 0.876 91 D CB 0.279 41.094 40.800 0.025 0.000 0.927 91 D HN 0.889 nan 8.370 nan 0.000 0.519 92 I N -2.282 118.210 120.570 -0.130 0.000 3.191 92 I HA 0.446 4.611 4.170 -0.008 0.000 0.313 92 I C -1.021 175.093 176.117 -0.004 0.000 1.193 92 I CA -1.168 59.931 61.300 -0.335 0.000 0.968 92 I CB 2.254 40.090 38.000 -0.273 0.000 1.262 92 I HN -0.279 nan 8.210 nan 0.000 0.456 93 N N 0.859 119.574 118.700 0.025 0.000 2.813 93 N HA 0.415 5.151 4.740 -0.008 0.000 0.320 93 N C -0.153 175.385 175.510 0.047 0.000 1.315 93 N CA -0.885 52.229 53.050 0.106 0.000 0.871 93 N CB 0.754 39.360 38.487 0.198 0.000 1.241 93 N HN 0.631 nan 8.380 nan 0.000 0.602 94 K N -1.119 119.312 120.400 0.051 0.000 2.439 94 K HA 0.029 4.344 4.320 -0.008 0.000 0.197 94 K C -0.264 176.361 176.600 0.042 0.000 1.041 94 K CA 0.871 57.181 56.287 0.039 0.000 0.970 94 K CB -0.108 32.411 32.500 0.032 0.000 0.773 94 K HN 0.526 nan 8.250 nan 0.000 0.479 100 K N 1.506 121.552 120.400 -0.589 0.000 2.598 100 K HA 0.463 4.778 4.320 -0.008 0.000 0.271 100 K C -1.956 174.499 176.600 -0.243 0.000 0.947 100 K CA -0.519 55.350 56.287 -0.698 0.000 0.854 100 K CB 1.701 33.846 32.500 -0.592 0.000 1.401 100 K HN 0.240 nan 8.250 nan 0.000 0.415 101 N N 2.079 120.673 118.700 -0.176 0.000 2.607 101 N HA 0.056 4.791 4.740 -0.008 0.000 0.271 101 N C -1.313 174.240 175.510 0.072 0.000 1.142 101 N CA -0.288 52.800 53.050 0.063 0.000 0.810 101 N CB 1.380 39.948 38.487 0.136 0.000 1.306 101 N HN 0.544 nan 8.380 nan 0.000 0.536 102 S N 2.308 118.103 115.700 0.158 0.000 3.812 102 S HA 0.475 4.940 4.470 -0.008 0.000 0.195 102 S C 0.777 175.435 174.600 0.097 0.000 1.460 102 S CA 0.300 58.560 58.200 0.101 0.000 1.052 102 S CB -0.431 62.846 63.200 0.129 0.000 1.385 102 S HN 0.929 nan 8.310 nan 0.000 0.490 103 G N 1.396 110.247 108.800 0.084 0.000 2.756 103 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.678 103 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.678 103 G C -0.727 174.250 174.900 0.127 0.000 1.349 103 G CA -0.577 44.584 45.100 0.102 0.000 0.847 103 G HN 0.920 nan 8.290 nan 0.000 0.548 104 Y N 1.409 121.715 120.300 0.009 0.000 2.526 104 Y HA 0.388 4.933 4.550 -0.008 0.000 0.330 104 Y C 1.510 177.404 175.900 -0.009 0.000 1.156 104 Y CA 1.384 59.483 58.100 -0.001 0.000 1.419 104 Y CB 0.612 39.070 38.460 -0.004 0.000 1.250 104 Y HN 2.438 nan 8.280 nan 0.000 0.540 105 G N 3.437 111.930 108.800 -0.511 0.000 2.132 105 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.234 105 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.234 105 G C -0.074 174.666 174.900 -0.266 0.000 0.989 105 G CA 0.242 45.050 45.100 -0.487 0.000 0.676 105 G HN 1.068 nan 8.290 nan 0.000 0.522 106 S N -0.101 115.472 115.700 -0.211 0.000 2.620 106 S HA 0.693 5.158 4.470 -0.008 0.000 0.244 106 S C -0.253 174.164 174.600 -0.305 0.000 1.192 106 S CA -0.658 57.394 58.200 -0.247 0.000 1.148 106 S CB 0.219 63.377 63.200 -0.069 0.000 1.106 106 S HN 0.479 nan 8.310 nan 0.000 0.474 107 I N 4.684 124.970 120.570 -0.472 0.000 2.406 107 I HA 0.490 4.655 4.170 -0.008 0.000 0.290 107 I C -1.160 174.570 176.117 -0.645 0.000 0.999 107 I CA -0.760 60.312 61.300 -0.380 0.000 1.124 107 I CB 1.506 39.347 38.000 -0.265 0.000 1.289 107 I HN 0.464 nan 8.210 nan 0.000 0.441 108 F N 3.867 123.709 119.950 -0.180 0.000 2.427 108 F HA 0.496 5.019 4.527 -0.007 0.000 0.346 108 F C 0.325 175.991 175.800 -0.223 0.000 1.120 108 F CA -0.398 57.468 58.000 -0.223 0.000 1.033 108 F CB 1.741 40.618 39.000 -0.206 0.000 1.126 108 F HN 0.269 nan 8.300 nan 0.000 0.462 109 S N 3.195 118.826 115.700 -0.115 0.000 2.548 109 S HA 0.596 5.062 4.470 -0.008 0.000 0.286 109 S C -0.524 173.995 174.600 -0.135 0.000 1.098 109 S CA -0.787 57.335 58.200 -0.129 0.000 0.930 109 S CB 1.737 64.837 63.200 -0.166 0.000 1.070 109 S HN 0.410 nan 8.310 nan 0.000 0.480 110 I N 2.505 122.992 120.570 -0.138 0.000 2.517 110 I HA 0.084 4.249 4.170 -0.008 0.000 0.285 110 I C -0.029 176.036 176.117 -0.087 0.000 1.106 110 I CA 0.228 61.454 61.300 -0.123 0.000 1.402 110 I CB 0.254 38.135 38.000 -0.199 0.000 1.399 110 I HN 0.505 nan 8.210 nan 0.000 0.535 111 D N 5.689 126.051 120.400 -0.063 0.000 2.454 111 D HA 0.082 4.717 4.640 -0.008 0.000 0.225 111 D C 1.233 177.529 176.300 -0.007 0.000 1.081 111 D CA -0.349 53.630 54.000 -0.036 0.000 0.864 111 D CB 1.275 42.052 40.800 -0.038 0.000 1.040 111 D HN 0.649 nan 8.370 nan 0.000 0.517 112 T N -0.392 114.171 114.554 0.013 0.000 3.051 112 T HA -0.141 4.204 4.350 -0.008 0.000 0.269 112 T C 1.537 176.254 174.700 0.028 0.000 1.127 112 T CA 1.082 63.202 62.100 0.034 0.000 1.107 112 T CB -0.076 68.827 68.868 0.059 0.000 0.898 112 T HN 0.242 nan 8.240 nan 0.000 0.517 113 S N 0.352 116.065 115.700 0.022 0.000 2.535 113 S HA 0.355 4.820 4.470 -0.008 0.000 0.214 113 S C 0.427 175.036 174.600 0.016 0.000 0.980 113 S CA -0.708 57.505 58.200 0.021 0.000 0.907 113 S CB -0.425 62.791 63.200 0.025 0.000 0.790 113 S HN 0.587 nan 8.310 nan 0.000 0.510 114 I N 2.967 123.543 120.570 0.010 0.000 2.411 114 I HA 0.421 4.586 4.170 -0.008 0.000 0.284 114 I C -1.006 175.113 176.117 0.004 0.000 1.012 114 I CA -0.837 60.466 61.300 0.005 0.000 1.119 114 I CB 1.630 39.629 38.000 -0.001 0.000 1.261 114 I HN 0.099 nan 8.210 nan 0.000 0.448 115 I N 4.785 125.360 120.570 0.007 0.000 2.392 115 I HA 0.467 4.632 4.170 -0.008 0.000 0.295 115 I C 0.946 177.067 176.117 0.006 0.000 0.985 115 I CA -0.053 61.253 61.300 0.010 0.000 1.221 115 I CB 1.321 39.330 38.000 0.014 0.000 1.366 115 I HN 0.600 nan 8.210 nan 0.000 0.467 116 G N 2.954 111.758 108.800 0.007 0.000 2.574 116 G HA2 0.299 4.254 3.960 -0.008 0.000 0.248 116 G HA3 0.299 4.254 3.960 -0.008 0.000 0.248 116 G C 0.647 175.553 174.900 0.009 0.000 1.422 116 G CA 0.202 45.305 45.100 0.005 0.000 1.051 116 G HN 0.603 nan 8.290 nan 0.000 0.560 117 S N -1.317 114.389 115.700 0.010 0.000 2.575 117 S HA 0.154 4.619 4.470 -0.008 0.000 0.215 117 S C 0.722 175.330 174.600 0.014 0.000 0.966 117 S CA 0.349 58.556 58.200 0.012 0.000 0.911 117 S CB 0.361 63.568 63.200 0.011 0.000 0.780 117 S HN 0.389 nan 8.310 nan 0.000 0.514 118 E N 0.933 121.142 120.200 0.015 0.000 2.569 118 E HA 0.286 4.631 4.350 -0.008 0.000 0.205 118 E C 1.014 177.627 176.600 0.020 0.000 1.006 118 E CA 0.190 56.601 56.400 0.017 0.000 0.985 118 E CB 0.279 29.988 29.700 0.016 0.000 1.060 118 E HN 0.614 nan 8.360 nan 0.000 0.460 119 G N 1.671 110.483 108.800 0.020 0.000 2.168 119 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.263 119 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.263 119 G C 0.186 175.103 174.900 0.028 0.000 0.977 119 G CA 0.555 45.669 45.100 0.024 0.000 0.659 119 G HN 0.320 nan 8.290 nan 0.000 0.533 120 E N 0.149 120.365 120.200 0.026 0.000 2.299 120 E HA 0.441 4.786 4.350 -0.008 0.000 0.265 120 E C -2.678 173.938 176.600 0.026 0.000 0.911 120 E CA -2.404 54.016 56.400 0.033 0.000 0.789 120 E CB 1.960 31.681 29.700 0.034 0.000 1.246 120 E HN 0.023 nan 8.360 nan 0.000 0.427 121 P HA -0.089 nan 4.420 nan 0.000 0.265 121 P C -0.314 176.988 177.300 0.003 0.000 1.187 121 P CA -0.007 63.102 63.100 0.016 0.000 0.766 121 P CB 0.341 32.053 31.700 0.020 0.000 0.820 122 V N 2.049 121.954 119.914 -0.015 0.000 3.214 122 V HA 0.333 4.448 4.120 -0.008 0.000 0.306 122 V C 0.149 176.199 176.094 -0.074 0.000 1.078 122 V CA -0.359 61.918 62.300 -0.038 0.000 1.077 122 V CB 0.310 32.110 31.823 -0.038 0.000 1.121 122 V HN 0.197 nan 8.190 nan 0.000 0.468 123 I N 3.146 123.637 120.570 -0.132 0.000 2.353 123 I HA 0.519 4.684 4.170 -0.008 0.000 0.293 123 I C 0.166 176.163 176.117 -0.201 0.000 0.992 123 I CA -0.277 60.883 61.300 -0.233 0.000 1.268 123 I CB 1.036 38.711 38.000 -0.541 0.000 1.387 123 I HN 0.806 nan 8.210 nan 0.000 0.478 124 V N 3.064 122.871 119.914 -0.179 0.000 2.715 124 V HA 0.650 4.766 4.120 -0.008 0.000 0.310 124 V C -0.395 175.558 176.094 -0.235 0.000 1.054 124 V CA -0.777 61.426 62.300 -0.161 0.000 0.928 124 V CB 2.184 33.931 31.823 -0.127 0.000 1.007 124 V HN 0.841 nan 8.190 nan 0.000 0.437 125 E N 2.186 122.223 120.200 -0.271 0.000 2.166 125 E HA 0.698 5.043 4.350 -0.008 0.000 0.275 125 E C -0.525 175.868 176.600 -0.345 0.000 0.941 125 E CA -0.381 55.719 56.400 -0.500 0.000 0.784 125 E CB 1.781 31.185 29.700 -0.494 0.000 1.115 125 E HN 1.107 nan 8.360 nan 0.000 0.399 126 T N 1.232 115.547 114.554 -0.398 0.000 2.901 126 T HA 0.564 4.909 4.350 -0.008 0.000 0.293 126 T C -0.390 174.167 174.700 -0.239 0.000 1.084 126 T CA -1.017 60.936 62.100 -0.245 0.000 1.008 126 T CB 1.441 70.107 68.868 -0.336 0.000 1.170 126 T HN 0.602 nan 8.240 nan 0.000 0.509 127 N N 0.083 118.714 118.700 -0.114 0.000 3.201 127 N HA 0.440 5.175 4.740 -0.008 0.000 0.344 127 N C 0.934 176.395 175.510 -0.080 0.000 1.465 127 N CA -1.245 51.725 53.050 -0.133 0.000 0.731 127 N CB 0.027 38.445 38.487 -0.116 0.000 1.677 127 N HN 0.467 nan 8.380 nan 0.000 0.631 128 L N -0.584 120.562 121.223 -0.129 0.000 2.079 128 L HA -0.115 4.220 4.340 -0.008 0.000 0.210 128 L C 1.629 178.490 176.870 -0.016 0.000 1.081 128 L CA 1.795 56.568 54.840 -0.112 0.000 0.752 128 L CB -0.635 41.324 42.059 -0.166 0.000 0.896 128 L HN 0.767 nan 8.230 nan 0.000 0.433 129 S N -1.442 114.256 115.700 -0.004 0.000 2.631 129 S HA -0.054 4.411 4.470 -0.008 0.000 0.217 129 S C 1.568 176.181 174.600 0.022 0.000 0.958 129 S CA -0.385 57.818 58.200 0.005 0.000 0.920 129 S CB -0.581 62.610 63.200 -0.016 0.000 0.776 129 S HN 0.338 nan 8.310 nan 0.000 0.517 130 F N 4.260 124.172 119.950 -0.063 0.000 2.120 130 F HA -0.251 4.272 4.527 -0.007 0.000 0.300 130 F C 2.596 178.374 175.800 -0.036 0.000 1.095 130 F CA 2.259 60.226 58.000 -0.055 0.000 1.249 130 F CB -0.588 38.373 39.000 -0.067 0.000 0.995 130 F HN 0.345 nan 8.300 nan 0.000 0.480 131 K N -0.781 119.645 120.400 0.043 0.000 2.147 131 K HA -0.149 4.166 4.320 -0.008 0.000 0.205 131 K C 1.633 178.157 176.600 -0.126 0.000 1.049 131 K CA 1.723 57.993 56.287 -0.028 0.000 0.936 131 K CB -1.317 31.224 32.500 0.068 0.000 0.722 131 K HN 0.483 nan 8.250 nan 0.000 0.446 132 D N 1.380 121.715 120.400 -0.108 0.000 2.149 132 D HA -0.048 4.587 4.640 -0.008 0.000 0.206 132 D C 1.471 177.681 176.300 -0.150 0.000 0.967 132 D CA 1.825 55.764 54.000 -0.101 0.000 0.848 132 D CB -0.280 40.485 40.800 -0.059 0.000 0.998 132 D HN 0.716 nan 8.370 nan 0.000 0.474 133 N N -1.089 117.495 118.700 -0.192 0.000 2.181 133 N HA -0.041 4.694 4.740 -0.008 0.000 0.207 133 N C -0.045 175.295 175.510 -0.282 0.000 1.182 133 N CA 0.430 53.368 53.050 -0.186 0.000 0.893 133 N CB 0.280 38.702 38.487 -0.110 0.000 1.032 133 N HN -0.209 nan 8.380 nan 0.000 0.513 134 T N -0.884 113.332 114.554 -0.563 0.000 4.210 134 T HA -0.295 4.050 4.350 -0.008 0.000 0.329 134 T C -0.169 174.361 174.700 -0.283 0.000 0.793 134 T CA 1.288 62.879 62.100 -0.849 0.000 1.935 134 T CB -2.057 66.497 68.868 -0.524 0.000 1.918 134 T HN 0.690 nan 8.240 nan 0.000 0.875 135 E N 1.056 121.194 120.200 -0.103 0.000 2.331 135 E HA 0.397 4.742 4.350 -0.008 0.000 0.272 135 E C -0.067 176.619 176.600 0.143 0.000 1.036 135 E CA -0.472 55.941 56.400 0.021 0.000 0.864 135 E CB 0.608 30.304 29.700 -0.006 0.000 1.035 135 E HN 0.372 nan 8.360 nan 0.000 0.408 136 K N 3.013 123.468 120.400 0.091 0.000 2.375 136 K HA 0.353 4.668 4.320 -0.008 0.000 0.249 136 K C -0.942 175.657 176.600 -0.002 0.000 0.942 136 K CA -0.876 55.444 56.287 0.056 0.000 0.806 136 K CB 2.059 34.594 32.500 0.058 0.000 1.227 136 K HN 0.224 nan 8.250 nan 0.000 0.430 137 K N 1.911 122.287 120.400 -0.041 0.000 2.323 137 K HA 0.297 4.612 4.320 -0.008 0.000 0.259 137 K C -0.966 175.605 176.600 -0.049 0.000 0.947 137 K CA -0.664 55.599 56.287 -0.039 0.000 0.819 137 K CB 1.430 33.904 32.500 -0.045 0.000 1.109 137 K HN 0.313 nan 8.250 nan 0.000 0.429 138 V N 5.513 125.408 119.914 -0.031 0.000 2.508 138 V HA 0.035 4.150 4.120 -0.008 0.000 0.281 138 V C 0.970 177.050 176.094 -0.024 0.000 1.041 138 V CA -0.105 62.173 62.300 -0.037 0.000 1.016 138 V CB 0.955 32.763 31.823 -0.024 0.000 0.984 138 V HN 0.777 nan 8.190 nan 0.000 0.478 139 V N 1.447 121.336 119.914 -0.042 0.000 3.548 139 V HA 0.822 4.937 4.120 -0.008 0.000 0.279 139 V C 0.436 176.527 176.094 -0.004 0.000 1.446 139 V CA 0.577 62.879 62.300 0.003 0.000 1.023 139 V CB 0.191 32.064 31.823 0.084 0.000 0.820 139 V HN 0.965 nan 8.190 nan 0.000 0.438 140 A N 0.581 123.360 122.820 -0.067 0.000 2.604 140 A HA 0.644 4.960 4.320 -0.008 0.000 0.295 140 A C 0.089 177.655 177.584 -0.030 0.000 1.067 140 A CA 0.100 52.129 52.037 -0.014 0.000 0.683 140 A CB 1.189 20.200 19.000 0.017 0.000 1.281 140 A HN 0.036 nan 8.150 nan 0.000 0.407 141 N N 0.153 118.854 118.700 0.002 0.000 2.457 141 N HA 0.070 4.805 4.740 -0.008 0.000 0.180 141 N C 0.300 175.808 175.510 -0.004 0.000 1.050 141 N CA 1.464 54.513 53.050 -0.001 0.000 0.906 141 N CB 0.077 38.569 38.487 0.009 0.000 0.968 141 N HN 1.076 nan 8.380 nan 0.000 0.445 142 S N -2.777 112.920 115.700 -0.004 0.000 2.595 142 S HA 0.150 4.615 4.470 -0.008 0.000 0.270 142 S C 0.242 174.854 174.600 0.020 0.000 1.145 142 S CA -0.838 57.366 58.200 0.007 0.000 0.825 142 S CB -0.333 62.862 63.200 -0.007 0.000 1.107 142 S HN 0.011 nan 8.310 nan 0.000 0.461 143 F N 2.205 122.113 119.950 -0.070 0.000 2.095 143 F HA 0.117 4.639 4.527 -0.008 0.000 0.298 143 F C 2.247 177.996 175.800 -0.085 0.000 1.104 143 F CA 2.642 60.616 58.000 -0.043 0.000 1.232 143 F CB -0.982 37.972 39.000 -0.076 0.000 0.987 143 F HN 0.858 nan 8.300 nan 0.000 0.475 144 G N -0.323 108.308 108.800 -0.281 0.000 2.476 144 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.218 144 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.218 144 G C 1.517 176.295 174.900 -0.203 0.000 1.164 144 G CA 1.071 45.791 45.100 -0.632 0.000 0.768 144 G HN 0.497 nan 8.290 nan 0.000 0.560 145 E N -0.581 119.555 120.200 -0.107 0.000 2.106 145 E HA -0.060 4.285 4.350 -0.008 0.000 0.192 145 E C 2.098 178.701 176.600 0.005 0.000 0.984 145 E CA 0.550 56.942 56.400 -0.014 0.000 0.806 145 E CB -0.207 29.500 29.700 0.012 0.000 0.750 145 E HN 0.411 nan 8.360 nan 0.000 0.458 146 F N 1.551 121.377 119.950 -0.206 0.000 2.102 146 F HA -0.187 4.336 4.527 -0.007 0.000 0.298 146 F C 2.060 177.718 175.800 -0.237 0.000 1.105 146 F CA 1.067 58.949 58.000 -0.197 0.000 1.239 146 F CB -0.374 38.501 39.000 -0.207 0.000 0.991 146 F HN 0.003 nan 8.300 nan 0.000 0.474 147 L N 0.169 121.089 121.223 -0.506 0.000 2.027 147 L HA -0.139 4.196 4.340 -0.008 0.000 0.206 147 L C 2.194 178.834 176.870 -0.384 0.000 1.074 147 L CA 1.738 56.132 54.840 -0.743 0.000 0.745 147 L CB -1.000 40.525 42.059 -0.889 0.000 0.898 147 L HN 0.217 nan 8.230 nan 0.000 0.433 148 L N -0.178 120.942 121.223 -0.172 0.000 2.042 148 L HA -0.266 4.069 4.340 -0.008 0.000 0.210 148 L C 2.652 179.457 176.870 -0.108 0.000 1.076 148 L CA 1.943 56.722 54.840 -0.101 0.000 0.749 148 L CB -0.796 41.263 42.059 -0.001 0.000 0.893 148 L HN 0.519 nan 8.230 nan 0.000 0.432 149 E N 0.204 120.344 120.200 -0.100 0.000 2.085 149 E HA -0.263 4.082 4.350 -0.008 0.000 0.194 149 E C 1.933 178.481 176.600 -0.088 0.000 0.994 149 E CA 1.483 57.840 56.400 -0.072 0.000 0.801 149 E CB 0.028 29.709 29.700 -0.032 0.000 0.743 149 E HN 0.468 nan 8.360 nan 0.000 0.453 150 E N 0.356 120.464 120.200 -0.152 0.000 2.107 150 E HA -0.109 4.237 4.350 -0.008 0.000 0.191 150 E C 2.335 179.004 176.600 0.115 0.000 0.982 150 E CA 0.804 57.179 56.400 -0.041 0.000 0.809 150 E CB -0.086 29.592 29.700 -0.036 0.000 0.756 150 E HN 0.475 nan 8.360 nan 0.000 0.459 151 I N 1.521 122.086 120.570 -0.009 0.000 2.179 151 I HA -0.233 3.933 4.170 -0.008 0.000 0.242 151 I C 2.402 178.485 176.117 -0.056 0.000 1.088 151 I CA 0.973 62.194 61.300 -0.132 0.000 1.357 151 I CB -0.231 37.584 38.000 -0.309 0.000 1.051 151 I HN -0.008 nan 8.210 nan 0.000 0.409 152 E N 0.862 121.028 120.200 -0.057 0.000 2.097 152 E HA -0.226 4.120 4.350 -0.008 0.000 0.196 152 E C 2.368 178.966 176.600 -0.004 0.000 1.000 152 E CA 1.299 57.678 56.400 -0.034 0.000 0.804 152 E CB -0.333 29.348 29.700 -0.032 0.000 0.740 152 E HN 0.518 nan 8.360 nan 0.000 0.454 153 L N 1.234 122.463 121.223 0.011 0.000 2.042 153 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 153 L C 2.777 179.674 176.870 0.045 0.000 1.076 153 L CA 1.552 56.407 54.840 0.025 0.000 0.749 153 L CB -0.616 41.457 42.059 0.023 0.000 0.893 153 L HN 0.179 nan 8.230 nan 0.000 0.432 154 S N 0.029 115.782 115.700 0.088 0.000 2.400 154 S HA -0.191 4.274 4.470 -0.008 0.000 0.232 154 S C 1.872 176.502 174.600 0.050 0.000 1.025 154 S CA 1.048 59.308 58.200 0.100 0.000 0.993 154 S CB -0.634 62.671 63.200 0.174 0.000 0.808 154 S HN 0.414 nan 8.310 nan 0.000 0.478 155 L N 1.603 122.844 121.223 0.029 0.000 2.376 155 L HA 0.013 4.348 4.340 -0.008 0.000 0.219 155 L C 2.813 179.689 176.870 0.010 0.000 1.133 155 L CA 1.350 56.198 54.840 0.014 0.000 0.816 155 L CB -0.573 41.482 42.059 -0.006 0.000 0.933 155 L HN 0.685 nan 8.230 nan 0.000 0.449 156 T N -6.214 108.348 114.554 0.012 0.000 3.038 156 T HA 0.129 4.474 4.350 -0.008 0.000 0.244 156 T C 0.653 175.360 174.700 0.012 0.000 1.016 156 T CA -0.301 61.804 62.100 0.009 0.000 1.098 156 T CB 0.249 69.121 68.868 0.007 0.000 0.954 156 T HN -0.049 nan 8.240 nan 0.000 0.469 157 D N 1.243 121.653 120.400 0.017 0.000 2.181 157 D HA 0.533 5.169 4.640 -0.008 0.000 0.248 157 D C -0.378 175.932 176.300 0.017 0.000 1.020 157 D CA -0.571 53.438 54.000 0.015 0.000 0.891 157 D CB 2.358 43.167 40.800 0.015 0.000 1.187 157 D HN 0.079 nan 8.370 nan 0.000 0.443 158 L N 0.000 121.230 121.223 0.012 0.000 2.949 158 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 158 L CA 0.000 54.846 54.840 0.009 0.000 0.813 158 L CB 0.000 42.063 42.059 0.006 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502