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 1mg2_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQFFNIIDG SPLNFDDAME EGRDTEAVKH FLETGENVYN EDPEILPEAE DATA SEQUENCE ELYAGMCSGC HGHYAEGKIG PGLNDAYWTY PGNETDVGLF STLYGGATGQ DATA SEQUENCE MGPMWGSLTL DEMLRTMAWV RHLYTGDPKD ASWLTDEQKA GFTPFQP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.433 177.584 -0.252 0.000 1.274 1 A CA 0.000 51.920 52.037 -0.196 0.000 0.836 1 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 2 P HA 0.492 nan 4.420 nan 0.000 0.274 2 P C -0.864 176.025 177.300 -0.685 0.000 1.246 2 P CA 0.031 62.813 63.100 -0.530 0.000 0.795 2 P CB 0.590 31.873 31.700 -0.696 0.000 1.006 3 Q N 0.384 119.796 119.800 -0.647 0.000 2.257 3 Q HA 0.442 4.781 4.340 -0.001 0.000 0.255 3 Q C -1.035 174.427 176.000 -0.897 0.000 0.920 3 Q CA 0.080 55.465 55.803 -0.698 0.000 0.927 3 Q CB 0.719 29.124 28.738 -0.555 0.000 1.229 3 Q HN 0.313 nan 8.270 nan 0.000 0.433 4 F N 3.213 122.891 119.950 -0.454 0.000 2.332 4 F HA 0.474 5.001 4.527 -0.001 0.000 0.368 4 F C -0.687 174.909 175.800 -0.340 0.000 1.110 4 F CA -0.550 57.325 58.000 -0.208 0.000 1.087 4 F CB 0.403 39.475 39.000 0.119 0.000 1.235 4 F HN 0.397 nan 8.300 nan 0.000 0.470 5 F N 1.291 121.353 119.950 0.187 0.000 2.561 5 F HA 0.314 4.841 4.527 -0.001 0.000 0.321 5 F C 0.309 176.161 175.800 0.087 0.000 1.065 5 F CA -1.628 56.435 58.000 0.106 0.000 0.934 5 F CB 1.078 40.108 39.000 0.051 0.000 1.215 5 F HN 0.290 nan 8.300 nan 0.000 0.471 6 N N 2.818 121.684 118.700 0.277 0.000 2.468 6 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 6 N C 1.142 176.697 175.510 0.075 0.000 1.199 6 N CA 0.093 53.222 53.050 0.132 0.000 0.928 6 N CB 0.709 39.250 38.487 0.090 0.000 1.059 6 N HN 0.803 nan 8.380 nan 0.000 0.467 7 I N 1.216 121.785 120.570 -0.002 0.000 3.010 7 I HA -0.131 4.039 4.170 -0.001 0.000 0.271 7 I C 0.566 176.590 176.117 -0.156 0.000 1.293 7 I CA 0.863 62.109 61.300 -0.091 0.000 1.452 7 I CB 0.033 37.896 38.000 -0.228 0.000 1.082 7 I HN 0.348 nan 8.210 nan 0.000 0.484 8 I N 1.850 122.351 120.570 -0.116 0.000 3.136 8 I HA -0.039 4.131 4.170 -0.001 0.000 0.262 8 I C 1.729 177.833 176.117 -0.022 0.000 1.132 8 I CA 1.102 62.355 61.300 -0.077 0.000 1.450 8 I CB -0.232 37.726 38.000 -0.070 0.000 1.315 8 I HN 0.310 nan 8.210 nan 0.000 0.460 9 D N -0.042 120.350 120.400 -0.014 0.000 2.349 9 D HA 0.164 4.803 4.640 -0.001 0.000 0.214 9 D C 1.671 177.951 176.300 -0.033 0.000 1.063 9 D CA 0.598 54.591 54.000 -0.012 0.000 0.847 9 D CB -0.063 40.737 40.800 0.000 0.000 0.933 9 D HN 0.309 nan 8.370 nan 0.000 0.513 10 G N 0.621 109.400 108.800 -0.035 0.000 2.186 10 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.266 10 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.266 10 G C 0.442 175.276 174.900 -0.110 0.000 0.982 10 G CA 0.822 45.852 45.100 -0.116 0.000 0.670 10 G HN 0.861 nan 8.290 nan 0.000 0.533 11 S N 0.862 116.581 115.700 0.032 0.000 2.580 11 S HA 0.643 5.113 4.470 -0.001 0.000 0.274 11 S C -1.639 173.134 174.600 0.289 0.000 1.329 11 S CA -0.954 57.307 58.200 0.103 0.000 1.036 11 S CB 2.108 65.350 63.200 0.070 0.000 0.919 11 S HN 0.326 nan 8.310 nan 0.000 0.515 12 P HA 0.111 nan 4.420 nan 0.000 0.268 12 P C -0.503 176.888 177.300 0.153 0.000 1.205 12 P CA -0.268 63.039 63.100 0.345 0.000 0.771 12 P CB 0.317 32.175 31.700 0.264 0.000 0.858 13 L N 2.788 124.051 121.223 0.068 0.000 2.410 13 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 13 L C 1.215 177.942 176.870 -0.239 0.000 1.144 13 L CA -0.097 54.686 54.840 -0.096 0.000 0.863 13 L CB -0.391 41.481 42.059 -0.311 0.000 1.140 13 L HN 0.396 nan 8.230 nan 0.000 0.463 14 N N 2.501 121.121 118.700 -0.133 0.000 2.521 14 N HA 0.136 4.876 4.740 -0.001 0.000 0.236 14 N C 0.454 175.869 175.510 -0.159 0.000 1.067 14 N CA -0.116 52.861 53.050 -0.121 0.000 0.939 14 N CB 0.262 38.687 38.487 -0.104 0.000 1.201 14 N HN 0.336 nan 8.380 nan 0.000 0.511 15 F N 0.665 120.581 119.950 -0.056 0.000 2.494 15 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 15 F C 1.498 177.279 175.800 -0.032 0.000 1.106 15 F CA 0.415 58.369 58.000 -0.076 0.000 1.452 15 F CB 0.161 39.065 39.000 -0.161 0.000 1.085 15 F HN 0.442 nan 8.300 nan 0.000 0.569 16 D N -0.027 120.408 120.400 0.058 0.000 2.310 16 D HA -0.128 4.512 4.640 -0.001 0.000 0.212 16 D C 1.497 177.733 176.300 -0.105 0.000 0.965 16 D CA 0.965 54.960 54.000 -0.008 0.000 0.879 16 D CB -0.299 40.481 40.800 -0.033 0.000 0.921 16 D HN 0.249 nan 8.370 nan 0.000 0.510 17 D N 0.078 120.320 120.400 -0.263 0.000 2.355 17 D HA 0.091 4.730 4.640 -0.001 0.000 0.218 17 D C 0.636 176.758 176.300 -0.297 0.000 1.004 17 D CA 0.114 53.742 54.000 -0.621 0.000 0.880 17 D CB -0.067 39.774 40.800 -1.598 0.000 0.911 17 D HN 0.062 nan 8.370 nan 0.000 0.528 18 A N 0.494 123.342 122.820 0.048 0.000 2.445 18 A HA 0.263 4.583 4.320 -0.001 0.000 0.242 18 A C 0.614 178.311 177.584 0.188 0.000 1.075 18 A CA -0.249 51.949 52.037 0.268 0.000 0.777 18 A CB 0.124 19.358 19.000 0.389 0.000 1.013 18 A HN 0.077 nan 8.150 nan 0.000 0.493 19 M N 0.963 120.691 119.600 0.214 0.000 2.249 19 M HA 0.015 4.494 4.480 -0.001 0.000 0.340 19 M C 1.298 177.669 176.300 0.118 0.000 1.166 19 M CA 0.307 55.697 55.300 0.151 0.000 1.115 19 M CB 0.363 33.047 32.600 0.140 0.000 1.606 19 M HN 1.001 nan 8.290 nan 0.000 0.448 20 E N 1.470 121.720 120.200 0.085 0.000 2.150 20 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 20 E C 0.141 176.778 176.600 0.062 0.000 0.985 20 E CA 0.921 57.360 56.400 0.065 0.000 0.814 20 E CB 0.376 30.105 29.700 0.047 0.000 0.752 20 E HN 0.535 nan 8.360 nan 0.000 0.466 21 E N -1.033 119.206 120.200 0.065 0.000 2.343 21 E HA 0.279 4.628 4.350 -0.001 0.000 0.269 21 E C 0.099 176.742 176.600 0.073 0.000 1.047 21 E CA 0.733 57.168 56.400 0.058 0.000 0.874 21 E CB 1.111 30.841 29.700 0.049 0.000 1.033 21 E HN 0.233 nan 8.360 nan 0.000 0.409 22 G N 3.857 112.696 108.800 0.066 0.000 2.198 22 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 22 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 22 G C 0.601 175.555 174.900 0.090 0.000 1.042 22 G CA 0.656 45.803 45.100 0.079 0.000 0.791 22 G HN 0.570 nan 8.290 nan 0.000 0.502 23 R N -0.572 119.970 120.500 0.070 0.000 2.279 23 R HA 0.162 4.501 4.340 -0.001 0.000 0.195 23 R C 1.957 178.271 176.300 0.023 0.000 0.905 23 R CA 0.925 57.059 56.100 0.055 0.000 1.044 23 R CB 0.086 30.413 30.300 0.045 0.000 1.056 23 R HN 0.520 nan 8.270 nan 0.000 0.535 24 D N 0.710 121.126 120.400 0.028 0.000 2.289 24 D HA -0.098 4.541 4.640 -0.001 0.000 0.207 24 D C 0.787 177.100 176.300 0.022 0.000 0.966 24 D CA 0.406 54.415 54.000 0.015 0.000 0.868 24 D CB -0.266 40.544 40.800 0.016 0.000 0.943 24 D HN 0.004 nan 8.370 nan 0.000 0.514 25 T N -1.830 112.750 114.554 0.043 0.000 2.906 25 T HA -0.064 4.286 4.350 -0.001 0.000 0.329 25 T C 1.068 175.785 174.700 0.028 0.000 1.091 25 T CA -0.195 61.937 62.100 0.053 0.000 1.127 25 T CB 1.100 70.030 68.868 0.104 0.000 1.035 25 T HN -0.083 nan 8.240 nan 0.000 0.547 26 E N 1.557 121.768 120.200 0.017 0.000 2.204 26 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 26 E C 2.250 178.837 176.600 -0.023 0.000 0.990 26 E CA 1.497 57.896 56.400 -0.001 0.000 0.821 26 E CB -0.817 28.878 29.700 -0.009 0.000 0.750 26 E HN 0.823 nan 8.360 nan 0.000 0.477 27 A N -0.288 122.480 122.820 -0.088 0.000 1.873 27 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 27 A C 2.429 179.997 177.584 -0.028 0.000 1.186 27 A CA 1.544 53.454 52.037 -0.212 0.000 0.616 27 A CB -0.696 17.970 19.000 -0.558 0.000 0.823 27 A HN 0.172 nan 8.150 nan 0.000 0.442 28 V N 0.320 120.244 119.914 0.017 0.000 2.295 28 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 28 V C 2.450 178.555 176.094 0.019 0.000 1.049 28 V CA 2.371 64.695 62.300 0.040 0.000 1.024 28 V CB -0.766 31.074 31.823 0.028 0.000 0.648 28 V HN 0.542 nan 8.190 nan 0.000 0.447 29 K N -0.747 119.652 120.400 -0.003 0.000 2.009 29 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 29 K C 2.341 178.924 176.600 -0.029 0.000 1.049 29 K CA 1.793 58.058 56.287 -0.038 0.000 0.929 29 K CB -0.474 32.010 32.500 -0.025 0.000 0.714 29 K HN 0.512 nan 8.250 nan 0.000 0.440 30 H N 0.264 119.301 119.070 -0.056 0.000 2.353 30 H HA -0.163 4.393 4.556 -0.001 0.000 0.300 30 H C 2.026 177.331 175.328 -0.038 0.000 1.090 30 H CA 1.773 57.789 56.048 -0.053 0.000 1.327 30 H CB -0.167 29.564 29.762 -0.053 0.000 1.383 30 H HN 0.172 nan 8.280 nan 0.000 0.508 31 F N 1.326 121.295 119.950 0.031 0.000 2.102 31 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 31 F C 2.491 178.240 175.800 -0.084 0.000 1.105 31 F CA 1.143 59.127 58.000 -0.025 0.000 1.239 31 F CB -0.766 38.165 39.000 -0.115 0.000 0.991 31 F HN 0.073 nan 8.300 nan 0.000 0.474 32 L N 0.087 121.138 121.223 -0.287 0.000 2.187 32 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 32 L C 2.478 179.185 176.870 -0.272 0.000 1.100 32 L CA 1.896 56.521 54.840 -0.359 0.000 0.765 32 L CB -0.721 41.131 42.059 -0.344 0.000 0.904 32 L HN 0.360 nan 8.230 nan 0.000 0.437 33 E N -0.231 119.802 120.200 -0.278 0.000 2.102 33 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 33 E C 1.945 178.361 176.600 -0.306 0.000 0.971 33 E CA 1.548 57.787 56.400 -0.268 0.000 0.821 33 E CB 0.266 29.809 29.700 -0.260 0.000 0.777 33 E HN 0.456 nan 8.360 nan 0.000 0.460 34 T N -4.173 110.155 114.554 -0.377 0.000 2.990 34 T HA 0.307 4.656 4.350 -0.001 0.000 0.249 34 T C 1.394 175.936 174.700 -0.263 0.000 1.039 34 T CA 0.647 62.558 62.100 -0.316 0.000 1.036 34 T CB 0.848 69.491 68.868 -0.374 0.000 0.994 34 T HN 0.304 nan 8.240 nan 0.000 0.489 35 G N 1.246 109.816 108.800 -0.384 0.000 2.141 35 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.242 35 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.242 35 G C -0.236 174.673 174.900 0.014 0.000 0.982 35 G CA 0.238 45.079 45.100 -0.432 0.000 0.662 35 G HN 0.851 nan 8.290 nan 0.000 0.527 36 E N 0.222 120.524 120.200 0.170 0.000 2.191 36 E HA 0.444 4.794 4.350 -0.001 0.000 0.278 36 E C -0.702 176.178 176.600 0.465 0.000 0.972 36 E CA -0.938 55.658 56.400 0.325 0.000 0.804 36 E CB 0.603 30.497 29.700 0.323 0.000 1.110 36 E HN 0.099 nan 8.360 nan 0.000 0.394 37 N N 4.273 123.152 118.700 0.299 0.000 2.527 37 N HA 0.030 4.769 4.740 -0.001 0.000 0.236 37 N C 0.644 176.156 175.510 0.004 0.000 0.999 37 N CA -0.318 52.800 53.050 0.113 0.000 0.935 37 N CB 1.434 39.935 38.487 0.024 0.000 1.132 37 N HN 0.412 nan 8.380 nan 0.000 0.511 38 V N 2.532 122.348 119.914 -0.163 0.000 3.078 38 V HA -0.064 4.055 4.120 -0.001 0.000 0.265 38 V C 0.872 176.886 176.094 -0.133 0.000 1.122 38 V CA 1.133 63.294 62.300 -0.233 0.000 1.141 38 V CB -1.245 30.336 31.823 -0.402 0.000 0.735 38 V HN 0.468 nan 8.190 nan 0.000 0.498 39 Y N 0.545 120.849 120.300 0.007 0.000 2.546 39 Y HA 0.305 4.854 4.550 -0.001 0.000 0.287 39 Y C 1.295 177.225 175.900 0.050 0.000 1.158 39 Y CA -0.966 57.148 58.100 0.023 0.000 1.307 39 Y CB -0.886 37.586 38.460 0.020 0.000 1.036 39 Y HN 0.319 nan 8.280 nan 0.000 0.532 40 N N 2.340 121.153 118.700 0.188 0.000 2.411 40 N HA -0.088 4.651 4.740 -0.001 0.000 0.261 40 N C 0.442 176.058 175.510 0.176 0.000 1.248 40 N CA 0.653 53.810 53.050 0.178 0.000 0.885 40 N CB 0.187 38.780 38.487 0.177 0.000 1.062 40 N HN 0.182 nan 8.380 nan 0.000 0.471 41 E N -0.478 119.843 120.200 0.201 0.000 2.586 41 E HA -0.255 4.095 4.350 -0.001 0.000 0.259 41 E C -0.639 176.055 176.600 0.158 0.000 1.107 41 E CA 0.767 57.295 56.400 0.214 0.000 0.754 41 E CB -1.182 28.668 29.700 0.250 0.000 1.335 41 E HN 0.618 nan 8.360 nan 0.000 0.411 42 D N 0.594 121.082 120.400 0.147 0.000 2.380 42 D HA 0.141 4.781 4.640 -0.001 0.000 0.230 42 D C -0.961 175.399 176.300 0.099 0.000 1.154 42 D CA -2.259 51.822 54.000 0.135 0.000 0.859 42 D CB 1.059 41.977 40.800 0.197 0.000 1.045 42 D HN -0.087 nan 8.370 nan 0.000 0.495 43 P HA -0.213 nan 4.420 nan 0.000 0.216 43 P C 0.811 178.141 177.300 0.051 0.000 1.154 43 P CA 1.234 64.374 63.100 0.068 0.000 0.865 43 P CB 0.423 32.166 31.700 0.073 0.000 0.789 44 E N -1.159 119.072 120.200 0.052 0.000 2.265 44 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 44 E C 1.879 178.482 176.600 0.005 0.000 0.996 44 E CA 0.674 57.094 56.400 0.034 0.000 0.832 44 E CB -0.366 29.361 29.700 0.046 0.000 0.756 44 E HN 0.237 nan 8.360 nan 0.000 0.491 45 I N 0.053 120.624 120.570 0.002 0.000 3.081 45 I HA -0.098 4.072 4.170 -0.001 0.000 0.274 45 I C 1.778 177.863 176.117 -0.054 0.000 1.178 45 I CA 0.467 61.722 61.300 -0.074 0.000 1.460 45 I CB 0.069 37.982 38.000 -0.145 0.000 1.137 45 I HN 0.063 nan 8.210 nan 0.000 0.443 46 L N 0.825 122.055 121.223 0.011 0.000 2.051 46 L HA -0.226 4.113 4.340 -0.001 0.000 0.214 46 L C -0.316 176.519 176.870 -0.058 0.000 1.076 46 L CA 1.826 56.704 54.840 0.064 0.000 0.758 46 L CB -2.132 39.977 42.059 0.083 0.000 0.890 46 L HN 0.221 nan 8.230 nan 0.000 0.433 47 P HA -0.205 nan 4.420 nan 0.000 0.213 47 P C 1.491 178.676 177.300 -0.191 0.000 1.170 47 P CA 1.326 64.347 63.100 -0.131 0.000 0.893 47 P CB 0.016 31.678 31.700 -0.063 0.000 0.784 48 E N -0.312 119.803 120.200 -0.142 0.000 2.110 48 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 48 E C 1.871 178.365 176.600 -0.176 0.000 0.988 48 E CA 1.174 57.488 56.400 -0.144 0.000 0.804 48 E CB -0.486 29.141 29.700 -0.120 0.000 0.745 48 E HN 0.026 nan 8.360 nan 0.000 0.458 49 A N 1.475 124.193 122.820 -0.171 0.000 1.883 49 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 49 A C 2.088 179.477 177.584 -0.324 0.000 1.186 49 A CA 1.876 53.844 52.037 -0.115 0.000 0.624 49 A CB -0.710 18.328 19.000 0.064 0.000 0.822 49 A HN 0.495 nan 8.150 nan 0.000 0.444 50 E N -0.628 119.071 120.200 -0.835 0.000 2.058 50 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 50 E C 1.981 178.211 176.600 -0.617 0.000 0.997 50 E CA 1.563 57.017 56.400 -1.577 0.000 0.801 50 E CB -0.153 28.474 29.700 -1.788 0.000 0.746 50 E HN 0.537 nan 8.360 nan 0.000 0.450 51 E N 0.223 120.198 120.200 -0.375 0.000 2.077 51 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 51 E C 1.928 178.446 176.600 -0.137 0.000 0.989 51 E CA 0.728 57.008 56.400 -0.200 0.000 0.800 51 E CB -0.279 29.329 29.700 -0.152 0.000 0.746 51 E HN 0.240 nan 8.360 nan 0.000 0.452 52 L N -0.133 121.016 121.223 -0.123 0.000 2.046 52 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 52 L C 2.207 179.059 176.870 -0.029 0.000 1.077 52 L CA 1.761 56.563 54.840 -0.064 0.000 0.747 52 L CB -1.130 40.906 42.059 -0.039 0.000 0.896 52 L HN 0.330 nan 8.230 nan 0.000 0.432 53 Y N -0.241 119.997 120.300 -0.103 0.000 2.242 53 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 53 Y C 2.323 178.219 175.900 -0.007 0.000 1.137 53 Y CA 1.412 59.513 58.100 0.001 0.000 1.181 53 Y CB -0.239 38.302 38.460 0.134 0.000 0.989 53 Y HN 0.141 nan 8.280 nan 0.000 0.527 54 A N 0.312 123.122 122.820 -0.017 0.000 1.865 54 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 54 A C 2.475 179.971 177.584 -0.146 0.000 1.191 54 A CA 1.953 53.954 52.037 -0.060 0.000 0.623 54 A CB -1.737 17.235 19.000 -0.047 0.000 0.826 54 A HN 0.581 nan 8.150 nan 0.000 0.444 55 G N -1.876 106.848 108.800 -0.127 0.000 2.408 55 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.217 55 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.217 55 G C 1.459 176.275 174.900 -0.139 0.000 1.150 55 G CA 1.176 46.205 45.100 -0.119 0.000 0.776 55 G HN 0.366 nan 8.290 nan 0.000 0.542 56 M N -0.552 118.947 119.600 -0.169 0.000 2.514 56 M HA 0.171 4.651 4.480 -0.001 0.000 0.258 56 M C 1.712 177.885 176.300 -0.211 0.000 1.159 56 M CA 0.447 55.648 55.300 -0.165 0.000 1.116 56 M CB 0.373 32.899 32.600 -0.122 0.000 1.333 56 M HN 0.351 nan 8.290 nan 0.000 0.487 57 C N -1.357 117.701 119.300 -0.403 0.000 2.735 57 C HA 0.114 4.573 4.460 -0.001 0.000 0.444 57 C C 2.741 177.497 174.990 -0.390 0.000 1.331 57 C CA 0.481 59.241 59.018 -0.430 0.000 2.225 57 C CB -0.568 26.755 27.740 -0.695 0.000 2.917 57 C HN 0.589 nan 8.230 nan 0.000 0.567 58 S N 2.518 117.887 115.700 -0.550 0.000 2.402 58 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 58 S C 1.934 176.504 174.600 -0.049 0.000 1.030 58 S CA 2.015 60.136 58.200 -0.132 0.000 1.003 58 S CB -1.128 62.061 63.200 -0.019 0.000 0.813 58 S HN 0.635 nan 8.310 nan 0.000 0.477 59 G N 0.241 108.980 108.800 -0.101 0.000 2.440 59 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 59 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 59 G C 1.473 176.327 174.900 -0.075 0.000 1.154 59 G CA 1.198 46.251 45.100 -0.078 0.000 0.767 59 G HN 0.664 nan 8.290 nan 0.000 0.552 60 C N -1.411 117.824 119.300 -0.108 0.000 2.700 60 C HA 0.328 4.788 4.460 -0.001 0.000 0.297 60 C C 1.941 176.776 174.990 -0.258 0.000 1.293 60 C CA -0.113 58.787 59.018 -0.197 0.000 1.756 60 C CB -0.454 27.115 27.740 -0.285 0.000 2.210 60 C HN 0.488 nan 8.230 nan 0.000 0.553 61 H N 0.463 119.555 119.070 0.037 0.000 2.586 61 H HA 0.309 4.865 4.556 -0.001 0.000 0.273 61 H C 1.216 176.647 175.328 0.172 0.000 0.997 61 H CA 1.175 57.294 56.048 0.118 0.000 1.177 61 H CB 0.305 30.178 29.762 0.184 0.000 1.471 61 H HN 0.531 nan 8.280 nan 0.000 0.538 62 G N 0.177 109.115 108.800 0.230 0.000 2.719 62 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.686 62 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.686 62 G C 0.501 175.594 174.900 0.320 0.000 1.201 62 G CA 0.035 45.273 45.100 0.230 0.000 0.768 62 G HN 0.566 nan 8.290 nan 0.000 0.629 63 H N 0.268 119.378 119.070 0.066 0.000 2.394 63 H HA -0.153 4.403 4.556 -0.001 0.000 0.297 63 H C 1.362 176.578 175.328 -0.186 0.000 1.113 63 H CA 2.124 58.108 56.048 -0.107 0.000 1.277 63 H CB 0.143 29.675 29.762 -0.383 0.000 1.370 63 H HN 0.540 nan 8.280 nan 0.000 0.506 64 Y N -1.089 119.331 120.300 0.199 0.000 2.696 64 Y HA 0.425 4.975 4.550 -0.001 0.000 0.260 64 Y C 0.995 176.859 175.900 -0.059 0.000 1.165 64 Y CA 0.226 58.311 58.100 -0.025 0.000 1.189 64 Y CB 0.410 38.875 38.460 0.007 0.000 1.180 64 Y HN 0.366 nan 8.280 nan 0.000 0.538 65 A N 0.734 123.681 122.820 0.212 0.000 2.826 65 A HA -0.313 4.007 4.320 -0.001 0.000 0.274 65 A C 1.845 179.514 177.584 0.142 0.000 1.443 65 A CA 1.367 53.523 52.037 0.198 0.000 0.833 65 A CB -1.672 17.307 19.000 -0.036 0.000 1.023 65 A HN 0.593 nan 8.150 nan 0.000 0.600 66 E N 0.064 120.371 120.200 0.178 0.000 2.427 66 E HA 0.331 4.680 4.350 -0.001 0.000 0.196 66 E C 1.044 177.720 176.600 0.126 0.000 1.028 66 E CA 1.318 57.796 56.400 0.131 0.000 0.864 66 E CB -0.440 29.353 29.700 0.155 0.000 0.813 66 E HN 2.397 nan 8.360 nan 0.000 0.514 67 G N 0.509 109.415 108.800 0.177 0.000 2.576 67 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.686 67 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.686 67 G C -0.607 174.367 174.900 0.123 0.000 1.242 67 G CA -0.106 45.095 45.100 0.168 0.000 0.819 67 G HN 0.290 nan 8.290 nan 0.000 0.655 68 K N -0.182 120.265 120.400 0.078 0.000 2.475 68 K HA 0.378 4.698 4.320 -0.001 0.000 0.304 68 K C 1.541 178.136 176.600 -0.009 0.000 2.145 68 K CA 0.031 56.339 56.287 0.035 0.000 1.121 68 K CB -0.537 31.983 32.500 0.034 0.000 3.238 68 K HN 0.327 nan 8.250 nan 0.000 0.873 69 I N 1.877 122.412 120.570 -0.058 0.000 2.406 69 I HA 0.054 4.223 4.170 -0.001 0.000 0.249 69 I C 1.253 177.305 176.117 -0.109 0.000 1.122 69 I CA 0.992 62.245 61.300 -0.078 0.000 1.431 69 I CB 0.075 38.015 38.000 -0.100 0.000 1.087 69 I HN 0.384 nan 8.210 nan 0.000 0.424 70 G N 1.007 109.669 108.800 -0.231 0.000 2.461 70 G HA2 0.453 4.413 3.960 -0.001 0.000 0.329 70 G HA3 0.453 4.413 3.960 -0.001 0.000 0.329 70 G C -2.594 172.311 174.900 0.009 0.000 1.170 70 G CA -1.116 43.823 45.100 -0.268 0.000 0.935 70 G HN -0.103 nan 8.290 nan 0.000 0.492 71 P HA 0.141 nan 4.420 nan 0.000 0.270 71 P C 0.685 178.160 177.300 0.292 0.000 1.223 71 P CA 0.070 63.295 63.100 0.209 0.000 0.785 71 P CB 0.767 32.580 31.700 0.188 0.000 0.923 72 G N 1.103 109.996 108.800 0.155 0.000 2.554 72 G HA2 0.244 4.203 3.960 -0.001 0.000 0.238 72 G HA3 0.244 4.203 3.960 -0.001 0.000 0.238 72 G C 0.296 175.182 174.900 -0.023 0.000 1.259 72 G CA -0.320 44.840 45.100 0.101 0.000 0.843 72 G HN 0.408 nan 8.290 nan 0.000 0.582 73 L N 0.979 122.161 121.223 -0.068 0.000 2.966 73 L HA 0.186 4.525 4.340 -0.001 0.000 0.262 73 L C 1.575 178.313 176.870 -0.219 0.000 1.165 73 L CA -0.146 54.581 54.840 -0.188 0.000 0.978 73 L CB 0.149 42.174 42.059 -0.058 0.000 1.337 73 L HN 0.702 nan 8.230 nan 0.000 0.563 74 N N -0.590 118.023 118.700 -0.145 0.000 2.276 74 N HA 0.040 4.780 4.740 -0.001 0.000 0.212 74 N C -0.238 175.239 175.510 -0.056 0.000 1.127 74 N CA 0.018 53.029 53.050 -0.065 0.000 0.834 74 N CB 0.098 38.549 38.487 -0.059 0.000 1.014 74 N HN 0.356 nan 8.380 nan 0.000 0.491 75 D N -2.187 118.132 120.400 -0.134 0.000 2.732 75 D HA 0.465 5.105 4.640 -0.001 0.000 0.292 75 D C 0.534 176.851 176.300 0.029 0.000 1.135 75 D CA -0.632 53.328 54.000 -0.068 0.000 1.071 75 D CB 0.565 41.307 40.800 -0.096 0.000 1.457 75 D HN -0.092 nan 8.370 nan 0.000 0.547 76 A N -1.138 121.791 122.820 0.181 0.000 2.125 76 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 76 A C 0.419 178.040 177.584 0.062 0.000 1.156 76 A CA 0.853 53.051 52.037 0.268 0.000 0.671 76 A CB -0.942 18.230 19.000 0.286 0.000 0.794 76 A HN 0.497 nan 8.150 nan 0.000 0.459 77 Y N -1.017 119.158 120.300 -0.208 0.000 2.313 77 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 77 Y C -1.054 174.600 175.900 -0.411 0.000 1.071 77 Y CA -1.430 56.562 58.100 -0.181 0.000 1.169 77 Y CB 0.416 38.816 38.460 -0.099 0.000 1.192 77 Y HN 0.250 nan 8.280 nan 0.000 0.487 78 W N 4.925 125.604 121.300 -1.035 0.000 2.785 78 W HA 0.347 5.007 4.660 0.000 0.000 0.333 78 W C 0.904 176.802 176.519 -1.036 0.000 1.062 78 W CA -0.648 56.254 57.345 -0.738 0.000 1.233 78 W CB 1.971 31.258 29.460 -0.288 0.000 1.413 78 W HN 0.459 nan 8.180 nan 0.000 0.489 79 T N 0.503 114.817 114.554 -0.399 0.000 2.746 79 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 79 T C -0.041 174.363 174.700 -0.493 0.000 1.039 79 T CA 1.406 63.265 62.100 -0.402 0.000 1.142 79 T CB -0.327 68.266 68.868 -0.457 0.000 0.866 79 T HN 0.158 nan 8.240 nan 0.000 0.444 80 Y N 1.450 121.790 120.300 0.067 0.000 2.721 80 Y HA 0.295 4.845 4.550 -0.000 0.000 0.328 80 Y C -1.580 174.330 175.900 0.017 0.000 1.003 80 Y CA -3.322 54.808 58.100 0.050 0.000 1.275 80 Y CB 0.910 39.400 38.460 0.051 0.000 1.097 80 Y HN 0.025 nan 8.280 nan 0.000 0.514 81 P HA -0.299 nan 4.420 nan 0.000 0.222 81 P C 1.645 178.930 177.300 -0.024 0.000 1.155 81 P CA 2.327 65.465 63.100 0.063 0.000 0.890 81 P CB 0.182 31.930 31.700 0.080 0.000 0.790 82 G N 0.016 108.819 108.800 0.005 0.000 2.485 82 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.221 82 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.221 82 G C 1.434 176.228 174.900 -0.175 0.000 1.115 82 G CA 0.511 45.586 45.100 -0.041 0.000 0.751 82 G HN 0.263 nan 8.290 nan 0.000 0.567 83 N N 1.233 119.747 118.700 -0.311 0.000 2.635 83 N HA -0.058 4.682 4.740 -0.001 0.000 0.191 83 N C 2.082 176.908 175.510 -1.140 0.000 1.155 83 N CA 1.084 53.732 53.050 -0.670 0.000 0.927 83 N CB -0.129 37.914 38.487 -0.740 0.000 0.976 83 N HN 0.782 nan 8.380 nan 0.000 0.448 84 E N -0.268 119.457 120.200 -0.791 0.000 2.427 84 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 84 E C 0.350 176.881 176.600 -0.115 0.000 1.028 84 E CA 0.400 56.523 56.400 -0.462 0.000 0.864 84 E CB -0.091 29.569 29.700 -0.067 0.000 0.813 84 E HN 0.158 nan 8.360 nan 0.000 0.514 85 T N -1.923 112.540 114.554 -0.151 0.000 2.918 85 T HA 0.195 4.545 4.350 -0.001 0.000 0.286 85 T C 0.287 174.976 174.700 -0.018 0.000 1.026 85 T CA -0.805 61.292 62.100 -0.005 0.000 1.031 85 T CB 1.828 70.703 68.868 0.010 0.000 1.046 85 T HN -0.236 nan 8.240 nan 0.000 0.479 86 D N 1.044 121.505 120.400 0.102 0.000 2.224 86 D HA -0.027 4.612 4.640 -0.001 0.000 0.205 86 D C 2.158 178.695 176.300 0.395 0.000 0.965 86 D CA 0.551 54.655 54.000 0.174 0.000 0.852 86 D CB -0.040 40.905 40.800 0.240 0.000 0.947 86 D HN 0.374 nan 8.370 nan 0.000 0.494 87 V N 0.787 120.916 119.914 0.359 0.000 2.358 87 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 87 V C 2.474 178.793 176.094 0.375 0.000 1.047 87 V CA 1.997 64.545 62.300 0.412 0.000 1.035 87 V CB -0.684 31.129 31.823 -0.017 0.000 0.658 87 V HN 0.227 nan 8.190 nan 0.000 0.452 88 G N -0.856 108.041 108.800 0.163 0.000 2.404 88 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 88 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 88 G C 1.635 176.580 174.900 0.076 0.000 1.174 88 G CA 0.803 45.956 45.100 0.089 0.000 0.780 88 G HN 0.408 nan 8.290 nan 0.000 0.537 89 L N -0.534 120.690 121.223 0.002 0.000 2.012 89 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 89 L C 2.610 179.536 176.870 0.094 0.000 1.073 89 L CA 1.860 56.669 54.840 -0.051 0.000 0.748 89 L CB -0.322 41.648 42.059 -0.148 0.000 0.891 89 L HN 0.302 nan 8.230 nan 0.000 0.431 90 F N 0.243 120.249 119.950 0.093 0.000 2.134 90 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 90 F C 2.548 178.482 175.800 0.223 0.000 1.097 90 F CA 1.907 59.996 58.000 0.149 0.000 1.264 90 F CB -0.302 38.853 39.000 0.260 0.000 1.001 90 F HN 0.013 nan 8.300 nan 0.000 0.479 91 S N -0.327 115.567 115.700 0.323 0.000 2.383 91 S HA -0.203 4.267 4.470 -0.001 0.000 0.229 91 S C 1.925 176.544 174.600 0.032 0.000 1.030 91 S CA 1.775 60.100 58.200 0.208 0.000 1.002 91 S CB -0.718 62.655 63.200 0.288 0.000 0.829 91 S HN 0.510 nan 8.310 nan 0.000 0.467 92 T N 2.927 117.484 114.554 0.006 0.000 2.737 92 T HA 0.075 4.425 4.350 -0.001 0.000 0.265 92 T C 1.761 176.421 174.700 -0.066 0.000 1.038 92 T CA 0.888 62.965 62.100 -0.039 0.000 1.144 92 T CB -0.357 68.500 68.868 -0.019 0.000 0.866 92 T HN 0.260 nan 8.240 nan 0.000 0.434 93 L N -0.633 120.532 121.223 -0.097 0.000 2.027 93 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 93 L C 2.413 179.166 176.870 -0.196 0.000 1.074 93 L CA 1.677 56.439 54.840 -0.129 0.000 0.745 93 L CB -0.696 41.291 42.059 -0.119 0.000 0.898 93 L HN 0.249 nan 8.230 nan 0.000 0.433 94 Y N 1.000 121.049 120.300 -0.417 0.000 2.145 94 Y HA -0.160 4.390 4.550 -0.001 0.000 0.286 94 Y C 2.379 178.225 175.900 -0.090 0.000 1.145 94 Y CA 1.851 59.740 58.100 -0.350 0.000 1.148 94 Y CB -0.350 37.675 38.460 -0.724 0.000 0.981 94 Y HN 0.059 nan 8.280 nan 0.000 0.507 95 G N -1.191 107.606 108.800 -0.005 0.000 2.603 95 G HA2 0.354 4.314 3.960 -0.001 0.000 0.214 95 G HA3 0.354 4.314 3.960 -0.001 0.000 0.214 95 G C 0.546 175.424 174.900 -0.036 0.000 1.140 95 G CA 0.451 45.565 45.100 0.022 0.000 0.800 95 G HN 0.832 nan 8.290 nan 0.000 0.533 96 G N -1.193 107.562 108.800 -0.076 0.000 2.746 96 G HA2 0.381 4.341 3.960 -0.001 0.000 0.685 96 G HA3 0.381 4.341 3.960 -0.001 0.000 0.685 96 G C 0.165 175.022 174.900 -0.072 0.000 1.350 96 G CA -0.178 44.876 45.100 -0.077 0.000 0.837 96 G HN 1.231 nan 8.290 nan 0.000 0.564 97 A N -0.690 122.100 122.820 -0.051 0.000 3.792 97 A HA 1.054 5.374 4.320 -0.001 0.000 0.176 97 A C 1.127 178.701 177.584 -0.016 0.000 1.354 97 A CA 1.234 53.227 52.037 -0.074 0.000 1.480 97 A CB 0.330 19.340 19.000 0.017 0.000 1.585 97 A HN 2.612 nan 8.150 nan 0.000 0.640 98 T N -4.073 110.513 114.554 0.054 0.000 2.938 98 T HA 0.611 4.961 4.350 -0.001 0.000 0.285 98 T C 0.890 175.625 174.700 0.058 0.000 1.028 98 T CA 0.648 62.784 62.100 0.061 0.000 1.005 98 T CB 0.908 69.837 68.868 0.102 0.000 1.157 98 T HN 2.578 nan 8.240 nan 0.000 0.550 99 G N 1.001 109.824 108.800 0.039 0.000 2.550 99 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.277 99 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.277 99 G C 0.687 175.589 174.900 0.003 0.000 1.190 99 G CA 0.513 45.628 45.100 0.024 0.000 0.971 99 G HN 0.891 nan 8.290 nan 0.000 0.559 100 Q N -0.500 119.296 119.800 -0.007 0.000 2.472 100 Q HA 0.150 4.490 4.340 -0.001 0.000 0.208 100 Q C 1.467 177.448 176.000 -0.033 0.000 0.958 100 Q CA 0.745 56.530 55.803 -0.030 0.000 0.932 100 Q CB 0.187 28.898 28.738 -0.045 0.000 1.007 100 Q HN 0.451 nan 8.270 nan 0.000 0.508 101 M N 1.528 121.126 119.600 -0.003 0.000 2.497 101 M HA 0.260 4.740 4.480 -0.001 0.000 0.336 101 M C -0.096 176.186 176.300 -0.031 0.000 1.378 101 M CA -0.245 55.060 55.300 0.009 0.000 1.375 101 M CB 0.259 32.905 32.600 0.077 0.000 1.337 101 M HN 0.004 nan 8.290 nan 0.000 0.461 102 G N 4.613 113.366 108.800 -0.079 0.000 2.531 102 G HA2 0.692 4.652 3.960 -0.001 0.000 0.313 102 G HA3 0.692 4.652 3.960 -0.001 0.000 0.313 102 G C -2.798 171.991 174.900 -0.186 0.000 1.238 102 G CA -1.311 43.715 45.100 -0.123 0.000 0.994 102 G HN 0.531 nan 8.290 nan 0.000 0.493 103 P HA 0.093 nan 4.420 nan 0.000 0.271 103 P C 0.019 176.990 177.300 -0.549 0.000 1.233 103 P CA 0.095 62.970 63.100 -0.375 0.000 0.789 103 P CB 0.912 32.401 31.700 -0.353 0.000 0.951 104 M N -0.277 119.007 119.600 -0.526 0.000 2.347 104 M HA 0.102 4.582 4.480 -0.001 0.000 0.302 104 M C 1.531 177.593 176.300 -0.397 0.000 1.051 104 M CA 0.167 55.215 55.300 -0.420 0.000 0.988 104 M CB -0.475 31.992 32.600 -0.221 0.000 1.475 104 M HN 0.542 nan 8.290 nan 0.000 0.530 105 W N -0.112 120.959 121.300 -0.380 0.000 2.468 105 W HA 0.135 4.794 4.660 -0.000 0.000 0.262 105 W C 0.974 177.406 176.519 -0.144 0.000 1.241 105 W CA 0.902 58.064 57.345 -0.305 0.000 1.232 105 W CB -1.295 27.844 29.460 -0.535 0.000 1.124 105 W HN 0.327 nan 8.180 nan 0.000 0.597 106 G N 0.343 108.880 108.800 -0.437 0.000 3.371 106 G HA2 0.123 4.082 3.960 -0.001 0.000 0.248 106 G HA3 0.123 4.082 3.960 -0.001 0.000 0.248 106 G C 0.868 175.660 174.900 -0.180 0.000 1.161 106 G CA 0.526 45.476 45.100 -0.251 0.000 0.796 106 G HN 0.253 nan 8.290 nan 0.000 0.539 107 S N -0.918 114.694 115.700 -0.147 0.000 2.615 107 S HA 0.387 4.857 4.470 -0.001 0.000 0.277 107 S C -0.092 174.477 174.600 -0.052 0.000 1.068 107 S CA -0.236 57.900 58.200 -0.107 0.000 1.315 107 S CB 0.168 63.276 63.200 -0.153 0.000 1.193 107 S HN 0.079 nan 8.310 nan 0.000 0.656 108 L N 2.358 123.571 121.223 -0.016 0.000 2.493 108 L HA 0.462 4.802 4.340 -0.001 0.000 0.265 108 L C 0.149 177.079 176.870 0.100 0.000 0.954 108 L CA -0.803 54.055 54.840 0.030 0.000 0.844 108 L CB 2.223 44.295 42.059 0.022 0.000 1.302 108 L HN 0.220 nan 8.230 nan 0.000 0.405 109 T N -1.286 113.332 114.554 0.107 0.000 2.726 109 T HA 0.217 4.566 4.350 -0.001 0.000 0.294 109 T C 1.147 175.969 174.700 0.204 0.000 1.013 109 T CA -0.542 61.649 62.100 0.152 0.000 0.996 109 T CB 0.800 69.737 68.868 0.114 0.000 1.016 109 T HN 0.327 nan 8.240 nan 0.000 0.529 110 L N 0.648 122.018 121.223 0.246 0.000 2.046 110 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 110 L C 2.485 179.489 176.870 0.224 0.000 1.077 110 L CA 1.889 56.911 54.840 0.303 0.000 0.747 110 L CB -1.488 40.722 42.059 0.253 0.000 0.896 110 L HN 0.935 nan 8.230 nan 0.000 0.432 111 D N -0.722 119.781 120.400 0.173 0.000 2.117 111 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 111 D C 2.022 178.406 176.300 0.140 0.000 0.987 111 D CA 1.103 55.214 54.000 0.185 0.000 0.829 111 D CB 0.142 41.041 40.800 0.165 0.000 0.961 111 D HN 0.394 nan 8.370 nan 0.000 0.460 112 E N -0.564 119.693 120.200 0.095 0.000 2.153 112 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 112 E C 2.168 178.812 176.600 0.073 0.000 0.988 112 E CA 0.635 57.063 56.400 0.047 0.000 0.811 112 E CB -0.071 29.651 29.700 0.037 0.000 0.746 112 E HN 0.443 nan 8.360 nan 0.000 0.466 113 M N 0.310 119.989 119.600 0.131 0.000 2.086 113 M HA -0.160 4.320 4.480 -0.001 0.000 0.261 113 M C 2.224 178.604 176.300 0.134 0.000 1.067 113 M CA 1.351 56.740 55.300 0.150 0.000 1.116 113 M CB -0.138 32.616 32.600 0.257 0.000 1.348 113 M HN 0.141 nan 8.290 nan 0.000 0.407 114 L N -0.727 120.573 121.223 0.128 0.000 2.093 114 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 114 L C 2.550 179.511 176.870 0.152 0.000 1.085 114 L CA 1.188 56.081 54.840 0.089 0.000 0.755 114 L CB -0.630 41.494 42.059 0.108 0.000 0.904 114 L HN 0.290 nan 8.230 nan 0.000 0.435 115 R N -0.696 119.843 120.500 0.066 0.000 2.090 115 R HA -0.080 4.260 4.340 -0.001 0.000 0.228 115 R C 2.271 178.604 176.300 0.056 0.000 1.110 115 R CA 1.667 57.725 56.100 -0.070 0.000 0.973 115 R CB -0.621 29.532 30.300 -0.245 0.000 0.869 115 R HN 0.311 nan 8.270 nan 0.000 0.440 116 T N 1.525 116.130 114.554 0.085 0.000 2.746 116 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 116 T C 1.893 176.707 174.700 0.191 0.000 1.039 116 T CA 1.367 63.563 62.100 0.160 0.000 1.142 116 T CB -0.090 68.857 68.868 0.133 0.000 0.866 116 T HN 0.161 nan 8.240 nan 0.000 0.444 117 M N 0.972 120.641 119.600 0.116 0.000 2.159 117 M HA -0.026 4.454 4.480 -0.001 0.000 0.263 117 M C 2.761 179.088 176.300 0.044 0.000 1.063 117 M CA 1.364 56.697 55.300 0.055 0.000 1.110 117 M CB -0.446 32.160 32.600 0.009 0.000 1.374 117 M HN 0.299 nan 8.290 nan 0.000 0.411 118 A N -0.046 122.837 122.820 0.105 0.000 1.908 118 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 118 A C 2.061 179.742 177.584 0.161 0.000 1.181 118 A CA 1.376 53.493 52.037 0.133 0.000 0.627 118 A CB -1.260 17.843 19.000 0.172 0.000 0.818 118 A HN 0.823 nan 8.150 nan 0.000 0.445 119 W N 0.512 121.814 121.300 0.004 0.000 2.418 119 W HA -0.107 4.552 4.660 -0.001 0.000 0.292 119 W C 1.713 178.182 176.519 -0.084 0.000 1.213 119 W CA 1.724 59.059 57.345 -0.016 0.000 1.283 119 W CB 0.025 29.465 29.460 -0.033 0.000 1.119 119 W HN 0.209 nan 8.180 nan 0.000 0.542 120 V N 1.820 121.681 119.914 -0.089 0.000 2.343 120 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 120 V C 2.580 178.531 176.094 -0.238 0.000 1.051 120 V CA 1.793 63.966 62.300 -0.211 0.000 1.036 120 V CB -0.773 31.018 31.823 -0.052 0.000 0.654 120 V HN 0.092 nan 8.190 nan 0.000 0.451 121 R N -0.447 119.924 120.500 -0.216 0.000 2.115 121 R HA -0.161 4.179 4.340 -0.001 0.000 0.230 121 R C 2.192 178.492 176.300 0.001 0.000 1.111 121 R CA 1.521 57.459 56.100 -0.270 0.000 0.976 121 R CB -0.754 29.351 30.300 -0.324 0.000 0.870 121 R HN 0.608 nan 8.270 nan 0.000 0.445 122 H N 0.979 119.940 119.070 -0.181 0.000 2.428 122 H HA 0.085 4.641 4.556 -0.000 0.000 0.296 122 H C 1.743 176.896 175.328 -0.292 0.000 1.062 122 H CA 1.021 56.975 56.048 -0.157 0.000 1.350 122 H CB -0.044 29.460 29.762 -0.429 0.000 1.403 122 H HN 0.026 nan 8.280 nan 0.000 0.533 123 L N 0.009 120.844 121.223 -0.648 0.000 2.610 123 L HA -0.048 4.292 4.340 -0.001 0.000 0.232 123 L C 0.240 177.008 176.870 -0.171 0.000 1.149 123 L CA -0.272 54.079 54.840 -0.815 0.000 0.872 123 L CB -0.453 41.072 42.059 -0.889 0.000 0.992 123 L HN 0.280 nan 8.230 nan 0.000 0.447 124 Y N 1.748 122.028 120.300 -0.033 0.000 2.721 124 Y HA -0.134 4.416 4.550 -0.000 0.000 0.329 124 Y C 1.559 177.623 175.900 0.272 0.000 1.211 124 Y CA 0.257 58.465 58.100 0.180 0.000 1.512 124 Y CB 0.640 39.332 38.460 0.387 0.000 1.249 124 Y HN 0.072 nan 8.280 nan 0.000 0.549 125 T N 2.071 116.412 114.554 -0.356 0.000 3.134 125 T HA 0.409 4.759 4.350 -0.001 0.000 0.260 125 T C 0.715 175.132 174.700 -0.471 0.000 1.027 125 T CA 0.025 61.951 62.100 -0.290 0.000 0.913 125 T CB -0.415 68.354 68.868 -0.166 0.000 1.046 125 T HN 0.733 nan 8.240 nan 0.000 0.553 126 G N 0.180 108.319 108.800 -1.102 0.000 2.557 126 G HA2 0.390 4.350 3.960 -0.001 0.000 0.292 126 G HA3 0.390 4.350 3.960 -0.001 0.000 0.292 126 G C -0.897 173.994 174.900 -0.014 0.000 1.237 126 G CA -0.599 44.148 45.100 -0.588 0.000 0.978 126 G HN 0.301 nan 8.290 nan 0.000 0.498 127 D N -0.081 120.396 120.400 0.129 0.000 2.389 127 D HA 0.125 4.765 4.640 -0.001 0.000 0.247 127 D C -1.238 175.250 176.300 0.312 0.000 1.128 127 D CA -1.460 52.642 54.000 0.169 0.000 0.884 127 D CB 1.798 42.656 40.800 0.096 0.000 1.194 127 D HN -0.122 nan 8.370 nan 0.000 0.441 128 P HA -0.229 nan 4.420 nan 0.000 0.218 128 P C 1.118 178.484 177.300 0.110 0.000 1.152 128 P CA 2.092 65.429 63.100 0.395 0.000 0.857 128 P CB 0.021 31.931 31.700 0.350 0.000 0.787 129 K N -0.981 119.466 120.400 0.078 0.000 2.442 129 K HA -0.128 4.192 4.320 -0.001 0.000 0.198 129 K C 0.960 177.534 176.600 -0.044 0.000 1.044 129 K CA 1.544 57.833 56.287 0.004 0.000 0.948 129 K CB -0.512 32.000 32.500 0.020 0.000 0.762 129 K HN 0.152 nan 8.250 nan 0.000 0.472 130 D N 1.222 121.616 120.400 -0.010 0.000 2.346 130 D HA 0.030 4.670 4.640 -0.001 0.000 0.206 130 D C 0.257 176.330 176.300 -0.379 0.000 1.001 130 D CA 0.354 54.327 54.000 -0.045 0.000 0.871 130 D CB 0.351 41.254 40.800 0.172 0.000 0.943 130 D HN 0.346 nan 8.370 nan 0.000 0.518 131 A N 1.821 124.225 122.820 -0.693 0.000 2.993 131 A HA 0.104 4.423 4.320 -0.001 0.000 0.281 131 A C 1.617 178.323 177.584 -1.464 0.000 1.847 131 A CA -0.046 50.894 52.037 -1.829 0.000 1.470 131 A CB -0.594 17.435 19.000 -1.618 0.000 1.028 131 A HN 0.107 nan 8.150 nan 0.000 0.604 132 S N 0.235 115.362 115.700 -0.956 0.000 2.528 132 S HA -0.171 4.299 4.470 -0.001 0.000 0.244 132 S C 1.116 175.552 174.600 -0.273 0.000 0.982 132 S CA 1.117 59.068 58.200 -0.414 0.000 0.953 132 S CB -0.727 62.388 63.200 -0.141 0.000 0.754 132 S HN 1.037 nan 8.310 nan 0.000 0.529 133 W N -0.419 120.801 121.300 -0.134 0.000 3.211 133 W HA 0.696 5.356 4.660 -0.001 0.000 0.292 133 W C -0.039 176.422 176.519 -0.097 0.000 1.268 133 W CA -0.994 56.287 57.345 -0.106 0.000 1.702 133 W CB -0.278 29.104 29.460 -0.129 0.000 1.092 133 W HN 0.024 nan 8.180 nan 0.000 0.643 134 L N 2.136 123.061 121.223 -0.497 0.000 2.375 134 L HA 0.575 4.915 4.340 -0.001 0.000 0.268 134 L C 0.822 177.596 176.870 -0.161 0.000 1.058 134 L CA -0.558 54.116 54.840 -0.278 0.000 0.803 134 L CB 1.497 43.283 42.059 -0.454 0.000 1.212 134 L HN 0.069 nan 8.230 nan 0.000 0.451 135 T N -3.093 111.418 114.554 -0.071 0.000 2.925 135 T HA 0.309 4.659 4.350 -0.001 0.000 0.285 135 T C 0.643 175.325 174.700 -0.030 0.000 1.021 135 T CA -0.753 61.322 62.100 -0.040 0.000 1.042 135 T CB 1.059 69.922 68.868 -0.007 0.000 1.037 135 T HN 0.550 nan 8.240 nan 0.000 0.481 136 D N 1.662 122.049 120.400 -0.022 0.000 2.230 136 D HA -0.218 4.422 4.640 -0.001 0.000 0.189 136 D C 1.683 177.993 176.300 0.017 0.000 1.006 136 D CA 1.923 55.920 54.000 -0.006 0.000 0.853 136 D CB -0.300 40.498 40.800 -0.003 0.000 0.959 136 D HN 0.764 nan 8.370 nan 0.000 0.449 137 E N 0.752 120.965 120.200 0.021 0.000 2.130 137 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 137 E C 2.273 178.909 176.600 0.060 0.000 0.998 137 E CA 1.160 57.582 56.400 0.037 0.000 0.806 137 E CB -0.248 29.472 29.700 0.032 0.000 0.738 137 E HN 0.486 nan 8.360 nan 0.000 0.459 138 Q N 0.138 119.972 119.800 0.057 0.000 2.083 138 Q HA -0.046 4.294 4.340 -0.001 0.000 0.198 138 Q C 2.025 178.105 176.000 0.133 0.000 0.969 138 Q CA 0.899 56.758 55.803 0.093 0.000 0.838 138 Q CB -0.061 28.714 28.738 0.062 0.000 0.900 138 Q HN 0.180 nan 8.270 nan 0.000 0.436 139 K N 0.975 121.419 120.400 0.073 0.000 1.978 139 K HA -0.138 4.181 4.320 -0.001 0.000 0.214 139 K C 2.239 178.937 176.600 0.162 0.000 1.049 139 K CA 1.261 57.614 56.287 0.111 0.000 0.939 139 K CB -0.376 32.138 32.500 0.023 0.000 0.721 139 K HN 0.134 nan 8.250 nan 0.000 0.441 140 A N 1.022 123.898 122.820 0.094 0.000 1.997 140 A HA -0.170 4.150 4.320 -0.001 0.000 0.221 140 A C 2.252 179.890 177.584 0.090 0.000 1.172 140 A CA 2.206 54.289 52.037 0.077 0.000 0.645 140 A CB -1.010 18.020 19.000 0.050 0.000 0.813 140 A HN 0.521 nan 8.150 nan 0.000 0.454 141 G N -2.460 106.413 108.800 0.122 0.000 2.777 141 G HA2 0.277 4.237 3.960 -0.001 0.000 0.211 141 G HA3 0.277 4.237 3.960 -0.001 0.000 0.211 141 G C 0.319 175.326 174.900 0.178 0.000 1.149 141 G CA 0.027 45.203 45.100 0.126 0.000 0.785 141 G HN 0.392 nan 8.290 nan 0.000 0.536 142 F N 3.308 123.300 119.950 0.070 0.000 2.384 142 F HA 0.543 5.069 4.527 -0.001 0.000 0.338 142 F C 0.231 176.068 175.800 0.061 0.000 1.103 142 F CA -0.786 57.267 58.000 0.089 0.000 1.157 142 F CB 1.496 40.554 39.000 0.097 0.000 1.167 142 F HN -0.040 nan 8.300 nan 0.000 0.529 143 T N 4.215 118.160 114.554 -1.015 0.000 2.928 143 T HA 0.489 4.839 4.350 -0.001 0.000 0.296 143 T C -2.931 171.115 174.700 -1.090 0.000 1.000 143 T CA -2.265 59.351 62.100 -0.807 0.000 0.989 143 T CB 1.400 70.044 68.868 -0.374 0.000 1.005 143 T HN 0.331 nan 8.240 nan 0.000 0.442 144 P HA 0.026 nan 4.420 nan 0.000 0.261 144 P C -0.516 176.588 177.300 -0.328 0.000 1.158 144 P CA -0.079 62.788 63.100 -0.389 0.000 0.758 144 P CB 0.033 31.602 31.700 -0.217 0.000 0.763 145 F N 3.864 123.614 119.950 -0.334 0.000 2.518 145 F HA 0.180 4.707 4.527 -0.001 0.000 0.359 145 F C 0.537 176.165 175.800 -0.287 0.000 1.118 145 F CA 0.516 58.317 58.000 -0.333 0.000 1.287 145 F CB 0.517 39.322 39.000 -0.323 0.000 1.132 145 F HN 0.240 nan 8.300 nan 0.000 0.587 146 Q N 7.473 126.514 119.800 -1.263 0.000 2.268 146 Q HA 0.399 4.739 4.340 -0.001 0.000 0.266 146 Q C -2.679 172.585 176.000 -1.227 0.000 1.006 146 Q CA -1.951 53.299 55.803 -0.922 0.000 0.824 146 Q CB 2.048 30.476 28.738 -0.518 0.000 1.306 146 Q HN 0.468 nan 8.270 nan 0.000 0.424 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.648 63.100 -0.753 0.000 0.800 147 P CB 0.000 31.202 31.700 -0.830 0.000 0.726