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 2qqd_1_C DATA FIRST_RESID 7 DATA SEQUENCE PLHAYFKLPN TVSLVAGSSE GETPLNAFDG ALLNAGIGNV ALIRISSIMP DATA SEQUENCE PEAEIVPLPK LPMGALVPTA YGYIISDVPG ETISAAISVA IPKDKSLCGL DATA SEQUENCE IMEYEGKCSK KEAEKTVREM AKIGFEMRGW ELDRIESIAV EHTVEKLGCA DATA SEQUENCE FAAAALWYK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.292 177.300 -0.013 0.000 1.155 7 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 8 L N 1.320 122.520 121.223 -0.037 0.000 2.400 8 L HA 0.464 4.794 4.340 -0.017 0.000 0.264 8 L C 0.989 177.876 176.870 0.029 0.000 1.061 8 L CA -0.803 53.989 54.840 -0.081 0.000 0.799 8 L CB 0.327 42.239 42.059 -0.244 0.000 1.240 8 L HN 0.568 nan 8.230 nan 0.000 0.461 9 H N -0.394 118.752 119.070 0.126 0.000 2.861 9 H HA -0.230 4.316 4.556 -0.016 0.000 0.289 9 H C 1.369 176.772 175.328 0.125 0.000 1.176 9 H CA 0.104 56.299 56.048 0.245 0.000 1.146 9 H CB -0.791 29.151 29.762 0.299 0.000 1.330 9 H HN 0.802 nan 8.280 nan 0.000 0.379 10 A N -0.005 122.877 122.820 0.104 0.000 1.908 10 A HA -0.223 4.088 4.320 -0.017 0.000 0.218 10 A C 1.636 179.073 177.584 -0.246 0.000 1.181 10 A CA 1.813 53.825 52.037 -0.042 0.000 0.627 10 A CB -0.568 18.360 19.000 -0.120 0.000 0.818 10 A HN 0.568 nan 8.150 nan 0.000 0.445 11 Y N -1.978 118.022 120.300 -0.499 0.000 2.639 11 Y HA -0.041 4.498 4.550 -0.019 0.000 0.297 11 Y C 1.194 176.645 175.900 -0.747 0.000 1.151 11 Y CA 0.751 58.242 58.100 -1.015 0.000 1.335 11 Y CB -0.150 37.681 38.460 -1.049 0.000 0.994 11 Y HN 0.359 nan 8.280 nan 0.000 0.548 12 F N -0.725 119.203 119.950 -0.037 0.000 2.695 12 F HA 0.160 4.676 4.527 -0.019 0.000 0.303 12 F C 0.980 176.806 175.800 0.043 0.000 1.091 12 F CA -0.281 57.717 58.000 -0.004 0.000 1.300 12 F CB -0.099 38.874 39.000 -0.046 0.000 1.071 12 F HN -0.218 nan 8.300 nan 0.000 0.578 13 K N -0.244 120.280 120.400 0.208 0.000 2.502 13 K HA 0.448 4.759 4.320 -0.017 0.000 0.252 13 K C -0.669 176.053 176.600 0.204 0.000 1.043 13 K CA -1.202 55.191 56.287 0.177 0.000 0.999 13 K CB 0.537 33.116 32.500 0.130 0.000 1.343 13 K HN -0.273 nan 8.250 nan 0.000 0.513 14 L N 2.036 123.318 121.223 0.099 0.000 2.439 14 L HA 0.185 4.516 4.340 -0.017 0.000 0.269 14 L C -2.220 174.524 176.870 -0.210 0.000 1.179 14 L CA -1.555 53.290 54.840 0.007 0.000 0.828 14 L CB -0.386 41.664 42.059 -0.015 0.000 1.106 14 L HN 0.380 nan 8.230 nan 0.000 0.467 15 P HA 0.113 nan 4.420 nan 0.000 0.269 15 P C -0.594 176.395 177.300 -0.519 0.000 1.209 15 P CA 0.126 62.633 63.100 -0.988 0.000 0.776 15 P CB 0.414 31.779 31.700 -0.559 0.000 0.876 16 N N -1.406 116.989 118.700 -0.508 0.000 2.177 16 N HA 0.085 4.815 4.740 -0.017 0.000 0.218 16 N C -0.400 175.021 175.510 -0.149 0.000 1.182 16 N CA -0.228 52.680 53.050 -0.237 0.000 0.882 16 N CB -0.040 38.342 38.487 -0.174 0.000 1.052 16 N HN 0.376 nan 8.380 nan 0.000 0.519 17 T N -3.156 111.308 114.554 -0.150 0.000 2.906 17 T HA 0.710 5.050 4.350 -0.017 0.000 0.295 17 T C -1.024 173.677 174.700 0.001 0.000 1.075 17 T CA -0.922 61.154 62.100 -0.040 0.000 1.005 17 T CB 1.974 70.850 68.868 0.014 0.000 1.136 17 T HN -0.027 nan 8.240 nan 0.000 0.498 18 V N 0.683 120.615 119.914 0.031 0.000 2.888 18 V HA 0.787 4.897 4.120 -0.017 0.000 0.309 18 V C -1.362 174.765 176.094 0.055 0.000 1.114 18 V CA -0.335 61.994 62.300 0.049 0.000 0.940 18 V CB 2.313 34.160 31.823 0.040 0.000 1.021 18 V HN 1.214 nan 8.190 nan 0.000 0.426 19 S N 6.687 122.425 115.700 0.063 0.000 2.557 19 S HA 0.665 5.125 4.470 -0.017 0.000 0.291 19 S C -0.910 173.715 174.600 0.043 0.000 1.116 19 S CA -0.542 57.689 58.200 0.052 0.000 0.992 19 S CB 1.558 64.793 63.200 0.058 0.000 1.028 19 S HN 0.711 nan 8.310 nan 0.000 0.484 20 L N 3.733 124.974 121.223 0.031 0.000 2.265 20 L HA 0.674 5.005 4.340 -0.017 0.000 0.288 20 L C -0.111 176.770 176.870 0.018 0.000 1.058 20 L CA -0.697 54.155 54.840 0.020 0.000 0.809 20 L CB 0.830 42.898 42.059 0.014 0.000 1.179 20 L HN 0.497 nan 8.230 nan 0.000 0.429 21 V N 0.684 120.606 119.914 0.013 0.000 3.102 21 V HA 1.056 5.166 4.120 -0.017 0.000 0.312 21 V C -0.522 175.578 176.094 0.010 0.000 1.135 21 V CA -0.632 61.685 62.300 0.028 0.000 1.022 21 V CB 1.909 33.769 31.823 0.060 0.000 1.056 21 V HN 0.852 nan 8.190 nan 0.000 0.436 22 A N 0.451 123.300 122.820 0.048 0.000 2.605 22 A HA 1.035 5.345 4.320 -0.017 0.000 0.294 22 A C -0.296 177.349 177.584 0.102 0.000 1.062 22 A CA -0.027 52.047 52.037 0.061 0.000 0.682 22 A CB 1.433 20.445 19.000 0.020 0.000 1.278 22 A HN 2.466 nan 8.150 nan 0.000 0.410 23 G N -0.444 108.442 108.800 0.143 0.000 2.623 23 G HA2 0.845 4.795 3.960 -0.017 0.000 0.290 23 G HA3 0.845 4.795 3.960 -0.017 0.000 0.290 23 G C -0.723 174.205 174.900 0.047 0.000 1.437 23 G CA 0.332 45.475 45.100 0.071 0.000 0.798 23 G HN 2.097 nan 8.290 nan 0.000 0.488 24 S N -1.640 114.045 115.700 -0.025 0.000 2.638 24 S HA 0.918 5.378 4.470 -0.017 0.000 0.274 24 S C -0.676 173.783 174.600 -0.234 0.000 1.157 24 S CA -0.017 58.103 58.200 -0.134 0.000 0.826 24 S CB 1.844 64.996 63.200 -0.079 0.000 1.139 24 S HN 2.191 nan 8.310 nan 0.000 0.474 25 S N -0.217 115.207 115.700 -0.459 0.000 2.633 25 S HA 0.422 4.883 4.470 -0.017 0.000 0.271 25 S C -2.103 172.312 174.600 -0.309 0.000 1.112 25 S CA -0.634 57.382 58.200 -0.306 0.000 0.828 25 S CB 1.271 64.365 63.200 -0.177 0.000 1.086 25 S HN 0.767 nan 8.310 nan 0.000 0.461 26 E N 0.345 120.489 120.200 -0.092 0.000 2.254 26 E HA 0.715 5.055 4.350 -0.017 0.000 0.261 26 E C 0.175 176.764 176.600 -0.019 0.000 1.051 26 E CA -0.503 55.900 56.400 0.005 0.000 0.902 26 E CB 1.594 31.343 29.700 0.081 0.000 1.168 26 E HN 0.898 nan 8.360 nan 0.000 0.423 27 G N 0.017 108.819 108.800 0.003 0.000 2.703 27 G HA2 0.189 4.139 3.960 -0.017 0.000 0.294 27 G HA3 0.189 4.139 3.960 -0.017 0.000 0.294 27 G C -0.090 174.814 174.900 0.007 0.000 1.451 27 G CA -0.502 44.595 45.100 -0.005 0.000 0.869 27 G HN 0.371 nan 8.290 nan 0.000 0.516 28 E N -0.759 119.442 120.200 0.002 0.000 2.274 28 E HA 0.030 4.370 4.350 -0.017 0.000 0.194 28 E C 1.184 177.788 176.600 0.007 0.000 0.996 28 E CA 1.296 57.699 56.400 0.005 0.000 0.840 28 E CB 0.228 29.928 29.700 0.000 0.000 0.772 28 E HN 0.595 nan 8.360 nan 0.000 0.491 29 T N -3.592 110.965 114.554 0.005 0.000 2.883 29 T HA 0.252 4.592 4.350 -0.017 0.000 0.296 29 T C -2.573 172.134 174.700 0.012 0.000 1.117 29 T CA -2.105 59.998 62.100 0.006 0.000 1.006 29 T CB 2.145 71.013 68.868 -0.001 0.000 1.191 29 T HN -0.377 nan 8.240 nan 0.000 0.508 30 P HA -0.041 nan 4.420 nan 0.000 0.215 30 P C 1.627 178.938 177.300 0.019 0.000 1.153 30 P CA 0.362 63.477 63.100 0.026 0.000 0.853 30 P CB 0.033 31.745 31.700 0.021 0.000 0.788 31 L N -0.511 120.706 121.223 -0.009 0.000 2.141 31 L HA -0.109 4.221 4.340 -0.017 0.000 0.209 31 L C 1.585 178.471 176.870 0.028 0.000 1.094 31 L CA 1.926 56.759 54.840 -0.012 0.000 0.763 31 L CB -1.509 40.527 42.059 -0.039 0.000 0.908 31 L HN -0.098 nan 8.230 nan 0.000 0.437 32 N N -0.926 117.777 118.700 0.005 0.000 2.270 32 N HA -0.069 4.661 4.740 -0.017 0.000 0.181 32 N C 1.815 177.311 175.510 -0.023 0.000 1.016 32 N CA 0.998 54.041 53.050 -0.012 0.000 0.870 32 N CB -0.175 38.303 38.487 -0.016 0.000 0.979 32 N HN 0.457 nan 8.380 nan 0.000 0.431 33 A N 0.487 123.305 122.820 -0.002 0.000 1.897 33 A HA -0.097 4.213 4.320 -0.017 0.000 0.215 33 A C 1.931 179.491 177.584 -0.041 0.000 1.181 33 A CA 0.789 52.812 52.037 -0.023 0.000 0.620 33 A CB -0.854 18.150 19.000 0.006 0.000 0.821 33 A HN 0.364 nan 8.150 nan 0.000 0.443 34 F N 1.330 121.178 119.950 -0.170 0.000 2.095 34 F HA -0.215 4.293 4.527 -0.032 0.000 0.298 34 F C 1.863 177.462 175.800 -0.335 0.000 1.104 34 F CA 2.233 60.072 58.000 -0.268 0.000 1.232 34 F CB -0.346 38.458 39.000 -0.327 0.000 0.987 34 F HN 0.351 nan 8.300 nan 0.000 0.475 35 D N -0.242 120.060 120.400 -0.164 0.000 2.117 35 D HA -0.125 4.505 4.640 -0.017 0.000 0.197 35 D C 2.466 178.583 176.300 -0.304 0.000 0.987 35 D CA 1.642 55.485 54.000 -0.262 0.000 0.829 35 D CB -0.856 39.878 40.800 -0.109 0.000 0.961 35 D HN 0.351 nan 8.370 nan 0.000 0.460 36 G N -0.094 108.576 108.800 -0.216 0.000 2.432 36 G HA2 -0.152 3.798 3.960 -0.017 0.000 0.219 36 G HA3 -0.152 3.798 3.960 -0.017 0.000 0.219 36 G C 1.678 176.429 174.900 -0.249 0.000 1.135 36 G CA 1.067 46.053 45.100 -0.191 0.000 0.767 36 G HN 0.428 nan 8.290 nan 0.000 0.550 37 A N 0.325 122.946 122.820 -0.332 0.000 1.898 37 A HA 0.143 4.453 4.320 -0.017 0.000 0.216 37 A C 2.334 179.627 177.584 -0.484 0.000 1.181 37 A CA 1.262 53.090 52.037 -0.348 0.000 0.620 37 A CB -0.362 18.437 19.000 -0.336 0.000 0.819 37 A HN 0.279 nan 8.150 nan 0.000 0.442 38 L N -0.373 120.359 121.223 -0.818 0.000 2.046 38 L HA -0.122 4.208 4.340 -0.017 0.000 0.208 38 L C 2.492 179.111 176.870 -0.419 0.000 1.077 38 L CA 1.378 55.699 54.840 -0.865 0.000 0.747 38 L CB -0.739 40.700 42.059 -1.034 0.000 0.896 38 L HN 0.358 nan 8.230 nan 0.000 0.432 39 L N -0.551 120.473 121.223 -0.331 0.000 2.042 39 L HA -0.269 4.061 4.340 -0.017 0.000 0.210 39 L C 2.438 179.219 176.870 -0.148 0.000 1.076 39 L CA 1.588 56.306 54.840 -0.204 0.000 0.749 39 L CB -0.627 41.331 42.059 -0.168 0.000 0.893 39 L HN 0.483 nan 8.230 nan 0.000 0.432 40 N N 0.254 118.866 118.700 -0.147 0.000 2.309 40 N HA -0.146 4.584 4.740 -0.017 0.000 0.182 40 N C 1.634 177.111 175.510 -0.055 0.000 1.018 40 N CA 1.227 54.224 53.050 -0.088 0.000 0.876 40 N CB 0.213 38.652 38.487 -0.081 0.000 0.972 40 N HN 0.326 nan 8.380 nan 0.000 0.434 41 A N -0.278 122.507 122.820 -0.059 0.000 2.169 41 A HA 0.304 4.614 4.320 -0.017 0.000 0.212 41 A C 1.501 179.079 177.584 -0.010 0.000 1.153 41 A CA 1.076 53.119 52.037 0.011 0.000 0.756 41 A CB -0.254 18.823 19.000 0.130 0.000 0.813 41 A HN 0.456 nan 8.150 nan 0.000 0.471 42 G N -0.508 108.258 108.800 -0.056 0.000 2.179 42 G HA2 -0.215 3.735 3.960 -0.017 0.000 0.220 42 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.220 42 G C 0.467 175.320 174.900 -0.078 0.000 0.990 42 G CA 0.193 45.260 45.100 -0.056 0.000 0.646 42 G HN 1.214 nan 8.290 nan 0.000 0.517 43 I N -2.085 118.421 120.570 -0.107 0.000 3.424 43 I HA 0.612 4.772 4.170 -0.017 0.000 0.339 43 I C 1.329 177.326 176.117 -0.201 0.000 1.549 43 I CA 0.113 61.334 61.300 -0.133 0.000 1.049 43 I CB 0.277 38.226 38.000 -0.086 0.000 1.439 43 I HN 0.019 nan 8.210 nan 0.000 0.500 44 G N 1.555 110.236 108.800 -0.200 0.000 2.572 44 G HA2 -0.061 3.890 3.960 -0.017 0.000 0.216 44 G HA3 -0.061 3.890 3.960 -0.017 0.000 0.216 44 G C 0.787 175.586 174.900 -0.169 0.000 1.133 44 G CA 0.150 45.115 45.100 -0.225 0.000 0.791 44 G HN 0.435 nan 8.290 nan 0.000 0.538 45 N N 0.423 119.040 118.700 -0.139 0.000 2.380 45 N HA 0.210 4.941 4.740 -0.017 0.000 0.255 45 N C -0.318 175.125 175.510 -0.113 0.000 1.158 45 N CA 0.065 53.048 53.050 -0.112 0.000 0.878 45 N CB 1.525 39.956 38.487 -0.092 0.000 1.138 45 N HN 0.288 nan 8.380 nan 0.000 0.509 46 V N -3.366 116.472 119.914 -0.126 0.000 3.078 46 V HA 0.903 5.013 4.120 -0.017 0.000 0.311 46 V C -0.469 175.572 176.094 -0.088 0.000 1.138 46 V CA -1.423 60.803 62.300 -0.124 0.000 1.007 46 V CB 1.573 33.285 31.823 -0.184 0.000 1.045 46 V HN 0.026 nan 8.190 nan 0.000 0.432 47 A N 3.276 126.065 122.820 -0.052 0.000 2.289 47 A HA 0.791 5.101 4.320 -0.017 0.000 0.298 47 A C -0.326 177.274 177.584 0.027 0.000 1.208 47 A CA -0.596 51.438 52.037 -0.006 0.000 0.845 47 A CB 0.174 19.185 19.000 0.018 0.000 1.125 47 A HN 0.947 nan 8.150 nan 0.000 0.517 48 L N 3.445 124.706 121.223 0.062 0.000 2.292 48 L HA 0.366 4.696 4.340 -0.017 0.000 0.284 48 L C -0.548 176.445 176.870 0.204 0.000 1.065 48 L CA -0.585 54.342 54.840 0.144 0.000 0.806 48 L CB 1.107 43.271 42.059 0.175 0.000 1.175 48 L HN 0.497 nan 8.230 nan 0.000 0.431 49 I N 4.051 124.748 120.570 0.212 0.000 2.371 49 I HA 0.264 4.424 4.170 -0.017 0.000 0.282 49 I C 0.385 176.627 176.117 0.208 0.000 1.031 49 I CA -0.347 61.066 61.300 0.188 0.000 1.180 49 I CB 1.052 39.148 38.000 0.160 0.000 1.336 49 I HN 0.650 nan 8.210 nan 0.000 0.467 50 R N 7.113 127.738 120.500 0.208 0.000 2.421 50 R HA 0.365 4.696 4.340 -0.017 0.000 0.305 50 R C -0.272 176.047 176.300 0.032 0.000 1.039 50 R CA 0.082 56.231 56.100 0.082 0.000 1.003 50 R CB 0.433 30.681 30.300 -0.087 0.000 0.959 50 R HN 0.694 nan 8.270 nan 0.000 0.427 51 I N -0.305 120.278 120.570 0.022 0.000 3.023 51 I HA 0.477 4.637 4.170 -0.017 0.000 0.312 51 I C 0.063 176.176 176.117 -0.007 0.000 1.056 51 I CA -1.105 60.210 61.300 0.025 0.000 1.033 51 I CB 1.846 39.881 38.000 0.058 0.000 1.233 51 I HN 0.361 nan 8.210 nan 0.000 0.462 52 S N 0.700 116.402 115.700 0.003 0.000 2.596 52 S HA 0.157 4.617 4.470 -0.017 0.000 0.260 52 S C 0.594 175.197 174.600 0.005 0.000 1.336 52 S CA -0.399 57.798 58.200 -0.006 0.000 0.993 52 S CB 0.584 63.783 63.200 -0.000 0.000 0.923 52 S HN 0.648 nan 8.310 nan 0.000 0.567 53 S N 2.276 117.977 115.700 0.002 0.000 3.811 53 S HA 0.288 4.748 4.470 -0.017 0.000 0.205 53 S C -0.439 174.181 174.600 0.032 0.000 1.445 53 S CA -0.193 58.017 58.200 0.017 0.000 1.097 53 S CB -0.913 62.295 63.200 0.014 0.000 1.350 53 S HN 0.359 nan 8.310 nan 0.000 0.471 54 I N 2.774 123.367 120.570 0.039 0.000 2.647 54 I HA 0.497 4.657 4.170 -0.017 0.000 0.295 54 I C -0.143 176.008 176.117 0.058 0.000 1.078 54 I CA -0.968 60.363 61.300 0.053 0.000 1.048 54 I CB 1.876 39.903 38.000 0.045 0.000 1.239 54 I HN 0.363 nan 8.210 nan 0.000 0.421 55 M N 5.302 124.944 119.600 0.069 0.000 2.530 55 M HA 0.722 5.192 4.480 -0.017 0.000 0.307 55 M C -2.889 173.439 176.300 0.047 0.000 1.161 55 M CA -1.827 53.504 55.300 0.052 0.000 0.903 55 M CB 2.074 34.706 32.600 0.053 0.000 1.711 55 M HN 0.062 nan 8.290 nan 0.000 0.451 56 P HA 0.214 nan 4.420 nan 0.000 0.266 56 P C -2.536 174.771 177.300 0.011 0.000 1.193 56 P CA -0.299 62.805 63.100 0.006 0.000 0.770 56 P CB -0.464 31.219 31.700 -0.029 0.000 0.836 57 P HA -0.032 nan 4.420 nan 0.000 0.266 57 P C 0.040 177.335 177.300 -0.008 0.000 1.195 57 P CA 0.633 63.731 63.100 -0.002 0.000 0.768 57 P CB 0.012 31.698 31.700 -0.024 0.000 0.838 58 E N -0.908 119.292 120.200 -0.001 0.000 3.065 58 E HA -0.274 4.066 4.350 -0.017 0.000 0.277 58 E C 0.076 176.670 176.600 -0.011 0.000 1.008 58 E CA 0.380 56.777 56.400 -0.006 0.000 0.864 58 E CB -1.540 28.151 29.700 -0.015 0.000 1.439 58 E HN 0.635 nan 8.360 nan 0.000 0.445 59 A N 1.424 124.239 122.820 -0.009 0.000 2.511 59 A HA 0.112 4.422 4.320 -0.017 0.000 0.242 59 A C 0.348 177.927 177.584 -0.008 0.000 1.069 59 A CA 0.332 52.355 52.037 -0.024 0.000 0.763 59 A CB 0.345 19.332 19.000 -0.021 0.000 1.001 59 A HN 0.270 nan 8.150 nan 0.000 0.498 60 E N 2.008 122.200 120.200 -0.014 0.000 2.227 60 E HA 0.389 4.730 4.350 -0.017 0.000 0.282 60 E C -0.762 175.844 176.600 0.010 0.000 1.015 60 E CA -0.390 56.009 56.400 -0.001 0.000 0.823 60 E CB 0.524 30.222 29.700 -0.003 0.000 1.081 60 E HN 0.590 nan 8.360 nan 0.000 0.396 61 I N 5.389 125.968 120.570 0.015 0.000 2.471 61 I HA 0.114 4.274 4.170 -0.017 0.000 0.286 61 I C 0.072 176.204 176.117 0.023 0.000 1.079 61 I CA -0.265 61.048 61.300 0.022 0.000 1.398 61 I CB 0.525 38.537 38.000 0.019 0.000 1.403 61 I HN 0.281 nan 8.210 nan 0.000 0.530 62 V N 4.816 124.749 119.914 0.032 0.000 3.159 62 V HA 0.661 4.771 4.120 -0.017 0.000 0.308 62 V C -2.756 173.362 176.094 0.040 0.000 1.190 62 V CA -2.155 60.166 62.300 0.035 0.000 1.037 62 V CB 1.785 33.634 31.823 0.044 0.000 1.060 62 V HN 0.483 nan 8.190 nan 0.000 0.437 63 P HA 0.194 nan 4.420 nan 0.000 0.271 63 P C -0.221 177.105 177.300 0.043 0.000 1.218 63 P CA -0.213 62.907 63.100 0.034 0.000 0.780 63 P CB 0.870 32.587 31.700 0.028 0.000 0.901 64 L N 5.149 126.394 121.223 0.036 0.000 2.667 64 L HA 0.033 4.363 4.340 -0.017 0.000 0.278 64 L C -1.670 175.224 176.870 0.041 0.000 1.217 64 L CA -0.281 54.580 54.840 0.035 0.000 0.935 64 L CB -0.838 41.229 42.059 0.014 0.000 1.193 64 L HN 0.369 nan 8.230 nan 0.000 0.493 65 P HA 0.135 nan 4.420 nan 0.000 0.279 65 P C -1.449 175.877 177.300 0.044 0.000 1.276 65 P CA -0.838 62.314 63.100 0.086 0.000 0.801 65 P CB 0.597 32.405 31.700 0.180 0.000 1.127 66 K N 1.044 121.478 120.400 0.057 0.000 2.294 66 K HA 0.218 4.528 4.320 -0.017 0.000 0.288 66 K C -0.430 176.183 176.600 0.022 0.000 1.072 66 K CA 0.107 56.410 56.287 0.026 0.000 0.960 66 K CB -1.278 31.245 32.500 0.038 0.000 1.043 66 K HN 0.311 nan 8.250 nan 0.000 0.455 67 L N 7.234 128.416 121.223 -0.068 0.000 2.305 67 L HA 0.401 4.731 4.340 -0.017 0.000 0.281 67 L C -1.578 175.224 176.870 -0.114 0.000 1.085 67 L CA -2.168 52.567 54.840 -0.174 0.000 0.813 67 L CB 0.808 42.646 42.059 -0.369 0.000 1.157 67 L HN 0.649 nan 8.230 nan 0.000 0.436 68 P HA 0.065 nan 4.420 nan 0.000 0.268 68 P C -0.517 176.734 177.300 -0.081 0.000 1.204 68 P CA -0.162 62.918 63.100 -0.033 0.000 0.768 68 P CB 0.677 32.392 31.700 0.025 0.000 0.842 69 M N 1.804 121.367 119.600 -0.063 0.000 2.248 69 M HA 0.162 4.632 4.480 -0.017 0.000 0.345 69 M C 1.507 177.772 176.300 -0.059 0.000 1.243 69 M CA 1.380 56.638 55.300 -0.069 0.000 1.090 69 M CB -0.196 32.373 32.600 -0.052 0.000 1.683 69 M HN 0.834 nan 8.290 nan 0.000 0.450 70 G N 1.476 110.236 108.800 -0.066 0.000 2.176 70 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.253 70 G HA3 -0.195 3.755 3.960 -0.017 0.000 0.253 70 G C 0.240 175.119 174.900 -0.036 0.000 0.979 70 G CA 0.007 45.081 45.100 -0.042 0.000 0.641 70 G HN 1.080 nan 8.290 nan 0.000 0.530 71 A N 0.060 122.831 122.820 -0.081 0.000 2.483 71 A HA 0.579 4.889 4.320 -0.017 0.000 0.238 71 A C 0.738 178.299 177.584 -0.038 0.000 1.070 71 A CA 0.382 52.373 52.037 -0.075 0.000 0.770 71 A CB 0.204 18.988 19.000 -0.360 0.000 1.008 71 A HN 0.955 nan 8.150 nan 0.000 0.497 72 L N 3.292 124.575 121.223 0.101 0.000 2.352 72 L HA 0.224 4.554 4.340 -0.017 0.000 0.272 72 L C -0.655 176.346 176.870 0.218 0.000 1.109 72 L CA -0.489 54.434 54.840 0.140 0.000 0.952 72 L CB 0.366 42.528 42.059 0.172 0.000 1.314 72 L HN 0.416 nan 8.230 nan 0.000 0.427 73 V N 4.176 124.153 119.914 0.104 0.000 2.408 73 V HA 0.207 4.317 4.120 -0.017 0.000 0.267 73 V C -2.010 174.212 176.094 0.213 0.000 1.047 73 V CA -1.720 60.672 62.300 0.154 0.000 0.937 73 V CB 0.831 32.630 31.823 -0.041 0.000 0.999 73 V HN 0.478 nan 8.190 nan 0.000 0.472 74 P HA 0.247 nan 4.420 nan 0.000 0.271 74 P C -0.409 177.009 177.300 0.196 0.000 1.233 74 P CA 0.321 63.546 63.100 0.209 0.000 0.764 74 P CB 0.350 32.166 31.700 0.193 0.000 0.825 75 T N 2.289 116.970 114.554 0.211 0.000 2.921 75 T HA 0.620 4.960 4.350 -0.017 0.000 0.297 75 T C -0.598 174.243 174.700 0.234 0.000 1.013 75 T CA -0.510 61.739 62.100 0.249 0.000 0.990 75 T CB 1.656 70.735 68.868 0.351 0.000 1.023 75 T HN 0.228 nan 8.240 nan 0.000 0.447 76 A N 3.401 126.317 122.820 0.160 0.000 2.274 76 A HA 0.820 5.130 4.320 -0.017 0.000 0.309 76 A C -0.891 176.775 177.584 0.136 0.000 1.226 76 A CA -0.542 51.536 52.037 0.069 0.000 0.853 76 A CB -0.034 18.992 19.000 0.044 0.000 1.146 76 A HN 0.896 nan 8.150 nan 0.000 0.518 77 Y N -0.206 120.122 120.300 0.046 0.000 2.625 77 Y HA 0.806 5.396 4.550 0.067 0.000 0.338 77 Y C -0.114 175.804 175.900 0.030 0.000 1.123 77 Y CA -1.070 57.007 58.100 -0.038 0.000 1.046 77 Y CB 0.847 39.290 38.460 -0.028 0.000 1.299 77 Y HN 0.872 nan 8.280 nan 0.000 0.464 78 G N 0.752 109.684 108.800 0.220 0.000 2.591 78 G HA2 0.616 4.567 3.960 -0.017 0.000 0.306 78 G HA3 0.616 4.567 3.960 -0.017 0.000 0.306 78 G C -2.277 172.808 174.900 0.309 0.000 1.334 78 G CA -0.965 44.238 45.100 0.173 0.000 0.981 78 G HN 1.183 nan 8.290 nan 0.000 0.491 79 Y N -0.153 120.292 120.300 0.243 0.000 2.609 79 Y HA 0.814 5.344 4.550 -0.034 0.000 0.336 79 Y C -1.563 174.437 175.900 0.167 0.000 1.129 79 Y CA -1.756 56.520 58.100 0.293 0.000 1.040 79 Y CB 1.801 40.627 38.460 0.610 0.000 1.310 79 Y HN 0.690 nan 8.280 nan 0.000 0.460 80 I N 3.444 124.161 120.570 0.245 0.000 2.656 80 I HA 0.631 4.791 4.170 -0.017 0.000 0.292 80 I C -1.940 174.313 176.117 0.226 0.000 1.144 80 I CA -1.050 60.309 61.300 0.100 0.000 1.038 80 I CB 1.724 39.724 38.000 -0.000 0.000 1.244 80 I HN 0.760 nan 8.210 nan 0.000 0.420 81 I N 6.010 126.695 120.570 0.192 0.000 2.465 81 I HA 0.457 4.617 4.170 -0.017 0.000 0.291 81 I C -0.506 175.674 176.117 0.106 0.000 1.014 81 I CA -0.485 60.919 61.300 0.172 0.000 1.093 81 I CB 2.049 40.166 38.000 0.195 0.000 1.267 81 I HN 0.506 nan 8.210 nan 0.000 0.431 82 S N 3.117 118.877 115.700 0.101 0.000 2.541 82 S HA 0.416 4.876 4.470 -0.017 0.000 0.280 82 S C -0.739 173.906 174.600 0.076 0.000 1.112 82 S CA -0.653 57.594 58.200 0.078 0.000 0.925 82 S CB 1.442 64.687 63.200 0.076 0.000 1.067 82 S HN 0.740 nan 8.310 nan 0.000 0.479 83 D N 2.183 122.617 120.400 0.055 0.000 2.538 83 D HA 0.185 4.815 4.640 -0.017 0.000 0.231 83 D C -0.302 176.021 176.300 0.038 0.000 1.229 83 D CA -0.127 53.902 54.000 0.048 0.000 0.828 83 D CB 0.116 40.939 40.800 0.038 0.000 1.035 83 D HN 0.225 nan 8.370 nan 0.000 0.495 84 V N 1.765 121.702 119.914 0.038 0.000 2.334 84 V HA 0.323 4.433 4.120 -0.017 0.000 0.267 84 V C -2.137 173.971 176.094 0.024 0.000 1.040 84 V CA -1.659 60.657 62.300 0.027 0.000 0.866 84 V CB 1.042 32.879 31.823 0.024 0.000 1.019 84 V HN -0.022 nan 8.190 nan 0.000 0.468 85 P HA 0.122 nan 4.420 nan 0.000 0.264 85 P C 1.119 178.420 177.300 0.002 0.000 1.183 85 P CA 1.521 64.627 63.100 0.011 0.000 0.763 85 P CB 0.553 32.258 31.700 0.009 0.000 0.807 86 G N 1.618 110.412 108.800 -0.011 0.000 2.212 86 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.266 86 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.266 86 G C 0.282 175.173 174.900 -0.015 0.000 0.978 86 G CA 0.229 45.318 45.100 -0.018 0.000 0.632 86 G HN 0.639 nan 8.290 nan 0.000 0.537 87 E N 0.915 121.114 120.200 -0.002 0.000 2.373 87 E HA 0.477 4.818 4.350 -0.017 0.000 0.267 87 E C -0.230 176.373 176.600 0.006 0.000 1.032 87 E CA 0.102 56.507 56.400 0.008 0.000 0.889 87 E CB 0.388 30.101 29.700 0.022 0.000 0.984 87 E HN 0.096 nan 8.360 nan 0.000 0.425 88 T N 5.634 120.195 114.554 0.012 0.000 2.749 88 T HA 0.397 4.737 4.350 -0.017 0.000 0.287 88 T C -0.137 174.590 174.700 0.045 0.000 0.970 88 T CA -0.516 61.596 62.100 0.019 0.000 0.980 88 T CB 0.034 68.910 68.868 0.014 0.000 0.924 88 T HN 0.429 nan 8.240 nan 0.000 0.456 89 I N 0.044 120.659 120.570 0.074 0.000 2.740 89 I HA 0.899 5.059 4.170 -0.017 0.000 0.303 89 I C -0.437 175.735 176.117 0.092 0.000 1.044 89 I CA -0.747 60.600 61.300 0.078 0.000 1.064 89 I CB 2.365 40.423 38.000 0.096 0.000 1.249 89 I HN 0.386 nan 8.210 nan 0.000 0.433 90 S N 2.464 118.203 115.700 0.064 0.000 2.588 90 S HA 0.920 5.380 4.470 -0.017 0.000 0.275 90 S C -0.906 173.718 174.600 0.039 0.000 1.130 90 S CA -0.698 57.547 58.200 0.075 0.000 0.855 90 S CB 2.008 65.265 63.200 0.096 0.000 1.116 90 S HN 1.031 nan 8.310 nan 0.000 0.472 91 A N 0.768 123.624 122.820 0.060 0.000 2.455 91 A HA 0.944 5.254 4.320 -0.017 0.000 0.300 91 A C -0.885 176.737 177.584 0.064 0.000 1.040 91 A CA -0.585 51.472 52.037 0.034 0.000 0.697 91 A CB 1.413 20.437 19.000 0.040 0.000 1.265 91 A HN 1.241 nan 8.150 nan 0.000 0.407 92 A N 0.983 123.859 122.820 0.094 0.000 2.515 92 A HA 0.895 5.205 4.320 -0.017 0.000 0.296 92 A C -1.312 176.308 177.584 0.059 0.000 1.094 92 A CA -0.433 51.658 52.037 0.090 0.000 0.718 92 A CB 1.278 20.365 19.000 0.145 0.000 1.307 92 A HN 1.826 nan 8.150 nan 0.000 0.408 93 I N 0.694 121.281 120.570 0.028 0.000 2.656 93 I HA 0.667 4.827 4.170 -0.017 0.000 0.292 93 I C -0.316 175.812 176.117 0.018 0.000 1.144 93 I CA 0.254 61.563 61.300 0.015 0.000 1.038 93 I CB 2.363 40.351 38.000 -0.020 0.000 1.244 93 I HN 0.906 nan 8.210 nan 0.000 0.420 94 S N 6.022 121.736 115.700 0.023 0.000 2.548 94 S HA 0.826 5.286 4.470 -0.017 0.000 0.286 94 S C -1.422 173.195 174.600 0.028 0.000 1.098 94 S CA -0.738 57.472 58.200 0.017 0.000 0.930 94 S CB 1.823 65.028 63.200 0.008 0.000 1.070 94 S HN 0.867 nan 8.310 nan 0.000 0.480 95 V N 1.678 121.605 119.914 0.023 0.000 2.443 95 V HA 0.820 4.930 4.120 -0.017 0.000 0.293 95 V C -0.311 175.799 176.094 0.027 0.000 1.021 95 V CA -0.414 61.910 62.300 0.041 0.000 0.848 95 V CB 0.913 32.759 31.823 0.038 0.000 0.998 95 V HN 1.428 nan 8.190 nan 0.000 0.424 96 A N 8.114 130.973 122.820 0.065 0.000 2.253 96 A HA 0.762 5.072 4.320 -0.017 0.000 0.316 96 A C -0.383 177.257 177.584 0.092 0.000 1.327 96 A CA -0.517 51.506 52.037 -0.023 0.000 0.917 96 A CB 0.282 19.242 19.000 -0.067 0.000 1.162 96 A HN 0.854 nan 8.150 nan 0.000 0.535 97 I N 5.402 125.969 120.570 -0.004 0.000 2.342 97 I HA 0.292 4.452 4.170 -0.017 0.000 0.291 97 I C -1.898 174.297 176.117 0.131 0.000 1.010 97 I CA -2.004 59.357 61.300 0.101 0.000 1.308 97 I CB 1.952 39.975 38.000 0.039 0.000 1.400 97 I HN 0.489 nan 8.210 nan 0.000 0.488 98 P HA 0.152 nan 4.420 nan 0.000 0.279 98 P C -0.183 177.212 177.300 0.158 0.000 1.252 98 P CA -0.552 62.810 63.100 0.437 0.000 0.811 98 P CB 1.558 33.492 31.700 0.390 0.000 1.035 99 K N 0.288 120.766 120.400 0.130 0.000 2.062 99 K HA -0.050 4.260 4.320 -0.017 0.000 0.205 99 K C 0.590 177.188 176.600 -0.003 0.000 1.051 99 K CA 1.110 57.424 56.287 0.045 0.000 0.941 99 K CB -0.502 32.025 32.500 0.044 0.000 0.719 99 K HN 0.549 nan 8.250 nan 0.000 0.440 100 D N 1.884 122.257 120.400 -0.046 0.000 2.342 100 D HA -0.022 4.608 4.640 -0.017 0.000 0.260 100 D C 0.566 176.796 176.300 -0.117 0.000 1.278 100 D CA 0.109 54.038 54.000 -0.118 0.000 0.910 100 D CB 0.808 41.467 40.800 -0.236 0.000 1.079 100 D HN -0.194 nan 8.370 nan 0.000 0.496 101 K N 1.692 122.045 120.400 -0.077 0.000 2.515 101 K HA -0.071 4.239 4.320 -0.017 0.000 0.196 101 K C 1.635 178.186 176.600 -0.081 0.000 1.038 101 K CA 0.348 56.599 56.287 -0.060 0.000 0.967 101 K CB -0.233 32.244 32.500 -0.039 0.000 0.780 101 K HN 0.428 nan 8.250 nan 0.000 0.483 102 S N -0.314 115.315 115.700 -0.120 0.000 2.528 102 S HA 0.094 4.554 4.470 -0.017 0.000 0.219 102 S C 0.977 175.476 174.600 -0.168 0.000 0.985 102 S CA -0.275 57.852 58.200 -0.122 0.000 0.914 102 S CB -0.192 62.935 63.200 -0.123 0.000 0.776 102 S HN 0.076 nan 8.310 nan 0.000 0.526 103 L N 2.141 123.208 121.223 -0.260 0.000 2.421 103 L HA 0.442 4.772 4.340 -0.017 0.000 0.263 103 L C 0.968 177.756 176.870 -0.136 0.000 1.122 103 L CA -1.312 53.297 54.840 -0.385 0.000 0.804 103 L CB 0.687 42.182 42.059 -0.940 0.000 1.150 103 L HN 0.386 nan 8.230 nan 0.000 0.457 104 C N -0.267 119.033 119.300 0.001 0.000 2.580 104 C HA 0.715 5.165 4.460 -0.017 0.000 0.371 104 C C 0.801 175.921 174.990 0.217 0.000 1.308 104 C CA -0.758 58.331 59.018 0.118 0.000 2.428 104 C CB 0.076 27.906 27.740 0.150 0.000 2.529 104 C HN 0.849 nan 8.230 nan 0.000 0.657 105 G N 0.549 109.460 108.800 0.185 0.000 2.412 105 G HA2 0.576 4.526 3.960 -0.017 0.000 0.318 105 G HA3 0.576 4.526 3.960 -0.017 0.000 0.318 105 G C -0.935 174.104 174.900 0.230 0.000 1.146 105 G CA -0.857 44.391 45.100 0.247 0.000 0.882 105 G HN 0.877 nan 8.290 nan 0.000 0.501 106 L N 1.079 122.487 121.223 0.308 0.000 2.309 106 L HA 0.527 4.857 4.340 -0.017 0.000 0.282 106 L C -0.208 176.753 176.870 0.152 0.000 1.036 106 L CA -0.638 54.330 54.840 0.213 0.000 0.806 106 L CB 1.733 43.957 42.059 0.275 0.000 1.220 106 L HN 0.271 nan 8.230 nan 0.000 0.429 107 I N 3.414 124.041 120.570 0.094 0.000 2.530 107 I HA 0.481 4.641 4.170 -0.017 0.000 0.297 107 I C -0.431 175.718 176.117 0.052 0.000 1.011 107 I CA -0.516 60.825 61.300 0.069 0.000 1.107 107 I CB 2.090 40.123 38.000 0.056 0.000 1.285 107 I HN 0.432 nan 8.210 nan 0.000 0.436 108 M N 5.580 125.209 119.600 0.047 0.000 2.457 108 M HA 0.402 4.872 4.480 -0.017 0.000 0.300 108 M C -0.799 175.529 176.300 0.047 0.000 1.141 108 M CA -0.595 54.730 55.300 0.043 0.000 0.901 108 M CB 2.338 34.963 32.600 0.042 0.000 1.687 108 M HN 0.559 nan 8.290 nan 0.000 0.449 109 E N 2.089 122.321 120.200 0.053 0.000 2.277 109 E HA 0.669 5.009 4.350 -0.017 0.000 0.266 109 E C -2.020 174.660 176.600 0.134 0.000 0.901 109 E CA -0.632 55.806 56.400 0.063 0.000 0.782 109 E CB 3.272 32.984 29.700 0.021 0.000 1.228 109 E HN 0.597 nan 8.360 nan 0.000 0.424 110 Y N 0.483 120.771 120.300 -0.020 0.000 2.544 110 Y HA 0.324 4.861 4.550 -0.022 0.000 0.342 110 Y C -1.791 174.101 175.900 -0.013 0.000 1.062 110 Y CA -0.649 57.440 58.100 -0.019 0.000 1.023 110 Y CB 1.783 40.235 38.460 -0.013 0.000 1.308 110 Y HN 0.705 nan 8.280 nan 0.000 0.457 111 E N 3.378 122.998 120.200 -0.966 0.000 2.372 111 E HA 0.725 5.065 4.350 -0.017 0.000 0.279 111 E C -1.369 174.732 176.600 -0.832 0.000 0.946 111 E CA -0.741 55.270 56.400 -0.649 0.000 0.769 111 E CB 2.026 31.537 29.700 -0.315 0.000 1.230 111 E HN 1.069 nan 8.360 nan 0.000 0.442 112 G N 1.172 109.715 108.800 -0.429 0.000 2.349 112 G HA2 0.288 4.238 3.960 -0.017 0.000 0.294 112 G HA3 0.288 4.238 3.960 -0.017 0.000 0.294 112 G C -1.436 173.431 174.900 -0.056 0.000 1.380 112 G CA -0.999 43.958 45.100 -0.237 0.000 0.811 112 G HN 0.287 nan 8.290 nan 0.000 0.519 113 K N 0.578 120.973 120.400 -0.008 0.000 2.333 113 K HA 0.443 4.753 4.320 -0.017 0.000 0.241 113 K C 0.002 176.631 176.600 0.048 0.000 1.193 113 K CA -0.226 56.075 56.287 0.023 0.000 1.142 113 K CB -0.310 32.201 32.500 0.018 0.000 1.731 113 K HN 0.706 nan 8.250 nan 0.000 0.344 114 C N -2.148 117.193 119.300 0.068 0.000 3.335 114 C HA 0.633 5.083 4.460 -0.017 0.000 0.356 114 C C 0.379 175.414 174.990 0.075 0.000 1.570 114 C CA -1.188 57.879 59.018 0.082 0.000 1.271 114 C CB 1.048 28.866 27.740 0.130 0.000 1.873 114 C HN 0.535 nan 8.230 nan 0.000 0.439 115 S N 0.262 116.001 115.700 0.066 0.000 2.617 115 S HA 0.279 4.739 4.470 -0.017 0.000 0.269 115 S C 0.824 175.465 174.600 0.068 0.000 1.292 115 S CA 0.008 58.240 58.200 0.055 0.000 1.010 115 S CB 0.957 64.179 63.200 0.037 0.000 0.944 115 S HN 1.089 nan 8.310 nan 0.000 0.536 116 K N 0.934 121.370 120.400 0.059 0.000 2.063 116 K HA -0.185 4.125 4.320 -0.017 0.000 0.208 116 K C 2.093 178.723 176.600 0.050 0.000 1.048 116 K CA 1.332 57.656 56.287 0.061 0.000 0.928 116 K CB -0.207 32.323 32.500 0.049 0.000 0.713 116 K HN 0.594 nan 8.250 nan 0.000 0.442 117 K N 1.454 121.875 120.400 0.034 0.000 2.002 117 K HA -0.189 4.121 4.320 -0.017 0.000 0.209 117 K C 1.700 178.308 176.600 0.012 0.000 1.048 117 K CA 1.978 58.276 56.287 0.019 0.000 0.930 117 K CB -0.152 32.356 32.500 0.013 0.000 0.714 117 K HN 0.337 nan 8.250 nan 0.000 0.438 118 E N 0.100 120.312 120.200 0.021 0.000 2.077 118 E HA -0.165 4.175 4.350 -0.017 0.000 0.193 118 E C 2.038 178.632 176.600 -0.010 0.000 0.989 118 E CA 1.084 57.486 56.400 0.005 0.000 0.800 118 E CB -0.160 29.557 29.700 0.028 0.000 0.746 118 E HN 0.413 nan 8.360 nan 0.000 0.452 119 A N 1.622 124.487 122.820 0.075 0.000 1.865 119 A HA -0.295 4.015 4.320 -0.017 0.000 0.217 119 A C 2.107 179.709 177.584 0.030 0.000 1.191 119 A CA 1.900 54.030 52.037 0.156 0.000 0.623 119 A CB -0.564 18.587 19.000 0.252 0.000 0.826 119 A HN 0.282 nan 8.150 nan 0.000 0.444 120 E N -0.279 119.937 120.200 0.026 0.000 2.077 120 E HA -0.235 4.105 4.350 -0.017 0.000 0.193 120 E C 2.096 178.668 176.600 -0.047 0.000 0.989 120 E CA 1.510 57.910 56.400 0.000 0.000 0.800 120 E CB -0.146 29.559 29.700 0.008 0.000 0.746 120 E HN 0.608 nan 8.360 nan 0.000 0.452 121 K N -0.343 120.022 120.400 -0.058 0.000 2.063 121 K HA -0.152 4.158 4.320 -0.017 0.000 0.208 121 K C 1.977 178.500 176.600 -0.128 0.000 1.048 121 K CA 1.894 58.136 56.287 -0.076 0.000 0.928 121 K CB -0.112 32.350 32.500 -0.063 0.000 0.713 121 K HN 0.119 nan 8.250 nan 0.000 0.442 122 T N 0.518 114.940 114.554 -0.220 0.000 2.737 122 T HA -0.113 4.227 4.350 -0.017 0.000 0.265 122 T C 1.754 176.278 174.700 -0.293 0.000 1.038 122 T CA 1.217 63.104 62.100 -0.355 0.000 1.144 122 T CB -0.171 68.228 68.868 -0.781 0.000 0.866 122 T HN 0.074 nan 8.240 nan 0.000 0.434 123 V N 1.422 121.197 119.914 -0.230 0.000 2.626 123 V HA -0.117 3.993 4.120 -0.017 0.000 0.252 123 V C 2.512 178.572 176.094 -0.056 0.000 1.067 123 V CA 1.558 63.807 62.300 -0.086 0.000 1.081 123 V CB -0.436 31.400 31.823 0.021 0.000 0.686 123 V HN 0.371 nan 8.190 nan 0.000 0.468 124 R N -0.380 120.081 120.500 -0.066 0.000 2.092 124 R HA -0.156 4.175 4.340 -0.017 0.000 0.231 124 R C 2.268 178.534 176.300 -0.056 0.000 1.119 124 R CA 1.572 57.641 56.100 -0.052 0.000 0.970 124 R CB -0.249 30.020 30.300 -0.051 0.000 0.864 124 R HN 0.486 nan 8.270 nan 0.000 0.440 125 E N 1.036 121.193 120.200 -0.071 0.000 2.072 125 E HA -0.131 4.209 4.350 -0.017 0.000 0.191 125 E C 1.849 178.422 176.600 -0.045 0.000 0.985 125 E CA 1.418 57.782 56.400 -0.061 0.000 0.801 125 E CB -0.052 29.602 29.700 -0.077 0.000 0.750 125 E HN 0.180 nan 8.360 nan 0.000 0.452 126 M N -0.280 119.289 119.600 -0.053 0.000 2.108 126 M HA -0.159 4.311 4.480 -0.017 0.000 0.261 126 M C 2.255 178.559 176.300 0.008 0.000 1.066 126 M CA 1.771 57.056 55.300 -0.025 0.000 1.107 126 M CB -0.270 32.317 32.600 -0.022 0.000 1.356 126 M HN 0.241 nan 8.290 nan 0.000 0.406 127 A N 0.176 123.004 122.820 0.012 0.000 1.930 127 A HA -0.197 4.113 4.320 -0.017 0.000 0.217 127 A C 2.127 179.757 177.584 0.078 0.000 1.175 127 A CA 1.893 53.962 52.037 0.054 0.000 0.627 127 A CB -0.636 18.376 19.000 0.019 0.000 0.815 127 A HN 0.469 nan 8.150 nan 0.000 0.443 128 K N -0.160 120.247 120.400 0.012 0.000 2.026 128 K HA -0.109 4.201 4.320 -0.017 0.000 0.208 128 K C 1.779 178.421 176.600 0.070 0.000 1.048 128 K CA 1.727 58.022 56.287 0.012 0.000 0.929 128 K CB -0.338 32.149 32.500 -0.022 0.000 0.713 128 K HN 0.479 nan 8.250 nan 0.000 0.439 129 I N 0.775 121.367 120.570 0.036 0.000 2.286 129 I HA -0.187 3.973 4.170 -0.017 0.000 0.248 129 I C 2.418 178.547 176.117 0.021 0.000 1.115 129 I CA 1.287 62.599 61.300 0.020 0.000 1.392 129 I CB -0.517 37.480 38.000 -0.004 0.000 1.065 129 I HN 0.410 nan 8.210 nan 0.000 0.418 130 G N 0.467 109.296 108.800 0.049 0.000 2.422 130 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.218 130 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.218 130 G C 1.489 176.353 174.900 -0.060 0.000 1.146 130 G CA 0.548 45.647 45.100 -0.002 0.000 0.769 130 G HN 0.222 nan 8.290 nan 0.000 0.547 131 F N 1.070 120.952 119.950 -0.114 0.000 2.206 131 F HA 0.134 4.648 4.527 -0.022 0.000 0.298 131 F C 2.737 178.476 175.800 -0.102 0.000 1.090 131 F CA 1.122 59.062 58.000 -0.100 0.000 1.323 131 F CB -0.158 38.860 39.000 0.031 0.000 1.028 131 F HN 0.208 nan 8.300 nan 0.000 0.492 132 E N -0.266 119.995 120.200 0.103 0.000 2.077 132 E HA -0.254 4.086 4.350 -0.017 0.000 0.193 132 E C 2.212 178.785 176.600 -0.044 0.000 0.989 132 E CA 1.516 57.939 56.400 0.038 0.000 0.800 132 E CB -0.317 29.401 29.700 0.031 0.000 0.746 132 E HN 0.402 nan 8.360 nan 0.000 0.452 133 M N 0.071 119.617 119.600 -0.091 0.000 2.279 133 M HA -0.144 4.326 4.480 -0.017 0.000 0.264 133 M C 2.074 178.243 176.300 -0.220 0.000 1.062 133 M CA 1.366 56.587 55.300 -0.131 0.000 1.099 133 M CB -0.036 32.484 32.600 -0.132 0.000 1.394 133 M HN -0.024 nan 8.290 nan 0.000 0.426 134 R N -0.591 119.679 120.500 -0.383 0.000 2.223 134 R HA 0.116 4.446 4.340 -0.017 0.000 0.198 134 R C 1.180 177.275 176.300 -0.341 0.000 0.984 134 R CA 0.669 56.384 56.100 -0.640 0.000 1.018 134 R CB 0.208 29.548 30.300 -1.599 0.000 0.945 134 R HN 0.527 nan 8.270 nan 0.000 0.479 135 G N 0.424 109.146 108.800 -0.129 0.000 2.137 135 G HA2 -0.188 3.762 3.960 -0.017 0.000 0.237 135 G HA3 -0.188 3.762 3.960 -0.017 0.000 0.237 135 G C -0.599 174.481 174.900 0.301 0.000 1.002 135 G CA -0.200 44.952 45.100 0.086 0.000 0.702 135 G HN 0.109 nan 8.290 nan 0.000 0.515 136 W N 0.558 121.858 121.300 -0.000 0.000 2.381 136 W HA 0.631 5.279 4.660 -0.020 0.000 0.329 136 W C 0.590 177.255 176.519 0.244 0.000 1.157 136 W CA -1.926 55.443 57.345 0.040 0.000 1.240 136 W CB 0.662 29.999 29.460 -0.205 0.000 1.199 136 W HN 0.326 nan 8.180 nan 0.000 0.579 137 E N 2.175 122.619 120.200 0.406 0.000 2.259 137 E HA 0.271 4.611 4.350 -0.017 0.000 0.281 137 E C -0.953 175.860 176.600 0.356 0.000 1.037 137 E CA -0.642 55.931 56.400 0.288 0.000 0.854 137 E CB 0.763 30.550 29.700 0.146 0.000 1.051 137 E HN 0.333 nan 8.360 nan 0.000 0.409 138 L N 4.804 126.135 121.223 0.180 0.000 2.371 138 L HA 0.147 4.477 4.340 -0.017 0.000 0.272 138 L C 0.611 177.438 176.870 -0.072 0.000 1.124 138 L CA 0.460 55.222 54.840 -0.130 0.000 0.816 138 L CB 1.396 43.250 42.059 -0.342 0.000 1.129 138 L HN 0.784 nan 8.230 nan 0.000 0.448 139 D N 3.335 123.678 120.400 -0.094 0.000 2.414 139 D HA 0.053 4.683 4.640 -0.017 0.000 0.237 139 D C 0.179 176.432 176.300 -0.078 0.000 0.975 139 D CA 0.573 54.545 54.000 -0.047 0.000 0.917 139 D CB 0.627 41.420 40.800 -0.012 0.000 1.061 139 D HN 0.694 nan 8.370 nan 0.000 0.480 140 R N -1.136 119.290 120.500 -0.122 0.000 2.774 140 R HA 0.475 4.805 4.340 -0.017 0.000 0.279 140 R C -1.756 174.462 176.300 -0.137 0.000 1.022 140 R CA -0.741 55.293 56.100 -0.110 0.000 0.855 140 R CB 0.270 30.534 30.300 -0.061 0.000 1.279 140 R HN -0.072 nan 8.270 nan 0.000 0.485 141 I N 0.656 121.163 120.570 -0.105 0.000 2.533 141 I HA 0.396 4.556 4.170 -0.017 0.000 0.290 141 I C -0.682 175.405 176.117 -0.049 0.000 1.056 141 I CA -0.771 60.475 61.300 -0.090 0.000 1.057 141 I CB 2.427 40.365 38.000 -0.104 0.000 1.240 141 I HN 0.566 nan 8.210 nan 0.000 0.423 142 E N 3.948 124.130 120.200 -0.030 0.000 2.227 142 E HA 0.740 5.080 4.350 -0.017 0.000 0.268 142 E C -1.117 175.478 176.600 -0.008 0.000 0.907 142 E CA -0.602 55.789 56.400 -0.015 0.000 0.786 142 E CB 2.581 32.277 29.700 -0.006 0.000 1.191 142 E HN 0.695 nan 8.360 nan 0.000 0.411 143 S N 1.306 117.003 115.700 -0.005 0.000 2.611 143 S HA 0.758 5.218 4.470 -0.017 0.000 0.268 143 S C -1.014 173.589 174.600 0.005 0.000 1.156 143 S CA -0.975 57.225 58.200 0.001 0.000 0.817 143 S CB 0.976 64.175 63.200 -0.003 0.000 1.122 143 S HN 0.569 nan 8.310 nan 0.000 0.466 144 I N -2.392 118.183 120.570 0.009 0.000 2.918 144 I HA 0.970 5.130 4.170 -0.017 0.000 0.301 144 I C -0.862 175.267 176.117 0.020 0.000 1.312 144 I CA -1.322 59.986 61.300 0.013 0.000 1.007 144 I CB 1.444 39.451 38.000 0.011 0.000 1.281 144 I HN 1.105 nan 8.210 nan 0.000 0.440 145 A N 3.119 125.956 122.820 0.028 0.000 2.532 145 A HA 0.946 5.256 4.320 -0.017 0.000 0.290 145 A C -1.605 176.006 177.584 0.045 0.000 1.143 145 A CA -0.797 51.265 52.037 0.043 0.000 0.728 145 A CB 2.202 21.235 19.000 0.053 0.000 1.317 145 A HN 1.145 nan 8.150 nan 0.000 0.414 146 V N 0.271 120.220 119.914 0.059 0.000 2.969 146 V HA 0.691 4.801 4.120 -0.017 0.000 0.304 146 V C -1.457 174.689 176.094 0.086 0.000 1.192 146 V CA -0.309 62.032 62.300 0.068 0.000 0.962 146 V CB 2.088 33.954 31.823 0.071 0.000 1.045 146 V HN 1.220 nan 8.190 nan 0.000 0.428 147 E N 4.008 124.264 120.200 0.094 0.000 2.336 147 E HA 0.733 5.073 4.350 -0.017 0.000 0.267 147 E C -1.573 175.122 176.600 0.159 0.000 0.906 147 E CA -0.915 55.550 56.400 0.108 0.000 0.781 147 E CB 2.596 32.340 29.700 0.073 0.000 1.261 147 E HN 0.815 nan 8.360 nan 0.000 0.436 148 H N -0.070 119.023 119.070 0.039 0.000 2.865 148 H HA 0.355 4.902 4.556 -0.015 0.000 0.362 148 H C -1.553 173.793 175.328 0.031 0.000 1.114 148 H CA -0.458 55.611 56.048 0.035 0.000 1.208 148 H CB 2.348 32.136 29.762 0.043 0.000 1.727 148 H HN 0.502 nan 8.280 nan 0.000 0.534 149 T N 5.214 119.474 114.554 -0.490 0.000 2.753 149 T HA 0.236 4.576 4.350 -0.017 0.000 0.297 149 T C -0.186 174.260 174.700 -0.424 0.000 0.981 149 T CA -0.601 61.317 62.100 -0.303 0.000 0.956 149 T CB 0.339 69.097 68.868 -0.183 0.000 0.936 149 T HN 0.402 nan 8.240 nan 0.000 0.463 150 V N 4.607 124.431 119.914 -0.151 0.000 2.720 150 V HA -0.031 4.080 4.120 -0.017 0.000 0.307 150 V C 1.357 177.433 176.094 -0.030 0.000 1.071 150 V CA 0.758 63.054 62.300 -0.005 0.000 1.199 150 V CB 0.272 32.136 31.823 0.069 0.000 0.900 150 V HN 0.919 nan 8.190 nan 0.000 0.494 151 E N 3.129 123.342 120.200 0.023 0.000 2.152 151 E HA 0.045 4.385 4.350 -0.017 0.000 0.195 151 E C 1.609 178.227 176.600 0.030 0.000 0.934 151 E CA 0.493 56.901 56.400 0.014 0.000 0.869 151 E CB 0.510 30.226 29.700 0.027 0.000 0.842 151 E HN 0.695 nan 8.360 nan 0.000 0.472 152 K N -0.558 119.874 120.400 0.053 0.000 2.703 152 K HA 0.281 4.591 4.320 -0.017 0.000 0.196 152 K C -0.548 176.084 176.600 0.054 0.000 1.457 152 K CA 0.022 56.335 56.287 0.043 0.000 1.115 152 K CB 1.307 33.828 32.500 0.035 0.000 1.661 152 K HN -0.026 nan 8.250 nan 0.000 0.552 153 L N 1.369 122.635 121.223 0.073 0.000 2.661 153 L HA 0.569 4.899 4.340 -0.017 0.000 0.263 153 L C -1.402 175.525 176.870 0.095 0.000 0.956 153 L CA -0.641 54.243 54.840 0.074 0.000 0.918 153 L CB 1.819 43.907 42.059 0.049 0.000 1.280 153 L HN 0.304 nan 8.230 nan 0.000 0.416 154 G N 2.014 110.890 108.800 0.126 0.000 2.658 154 G HA2 0.662 4.612 3.960 -0.017 0.000 0.292 154 G HA3 0.662 4.612 3.960 -0.017 0.000 0.292 154 G C -1.973 172.949 174.900 0.037 0.000 1.320 154 G CA -0.603 44.547 45.100 0.084 0.000 0.933 154 G HN 0.633 nan 8.290 nan 0.000 0.476 155 C N 0.135 119.366 119.300 -0.115 0.000 2.686 155 C HA 0.854 5.304 4.460 -0.017 0.000 0.318 155 C C 0.047 175.022 174.990 -0.025 0.000 1.160 155 C CA -0.046 58.981 59.018 0.015 0.000 1.396 155 C CB 0.353 28.135 27.740 0.070 0.000 1.924 155 C HN 1.221 nan 8.230 nan 0.000 0.471 156 A N 4.675 127.567 122.820 0.120 0.000 2.303 156 A HA 0.837 5.147 4.320 -0.017 0.000 0.320 156 A C -1.179 176.557 177.584 0.253 0.000 1.192 156 A CA -0.314 51.806 52.037 0.139 0.000 0.821 156 A CB 0.641 19.722 19.000 0.136 0.000 1.188 156 A HN 1.175 nan 8.150 nan 0.000 0.492 157 F N 2.338 122.305 119.950 0.028 0.000 2.556 157 F HA 0.720 5.234 4.527 -0.021 0.000 0.314 157 F C -0.220 175.600 175.800 0.033 0.000 1.106 157 F CA -0.387 57.637 58.000 0.039 0.000 0.911 157 F CB 1.883 40.802 39.000 -0.136 0.000 1.190 157 F HN 0.809 nan 8.300 nan 0.000 0.448 158 A N 4.222 126.684 122.820 -0.596 0.000 2.422 158 A HA 0.984 5.294 4.320 -0.017 0.000 0.302 158 A C -1.667 175.519 177.584 -0.664 0.000 1.041 158 A CA -0.073 51.686 52.037 -0.464 0.000 0.708 158 A CB 1.275 20.185 19.000 -0.150 0.000 1.257 158 A HN 1.635 nan 8.150 nan 0.000 0.414 159 A N 0.543 123.091 122.820 -0.454 0.000 2.606 159 A HA 0.910 5.220 4.320 -0.017 0.000 0.293 159 A C -0.561 176.998 177.584 -0.042 0.000 1.082 159 A CA 0.004 51.902 52.037 -0.231 0.000 0.685 159 A CB 1.324 20.182 19.000 -0.237 0.000 1.284 159 A HN 2.449 nan 8.150 nan 0.000 0.408 160 A N 0.642 123.483 122.820 0.035 0.000 2.328 160 A HA 0.728 5.038 4.320 -0.017 0.000 0.318 160 A C 0.081 177.721 177.584 0.093 0.000 1.347 160 A CA 0.228 52.298 52.037 0.055 0.000 0.842 160 A CB 0.119 19.149 19.000 0.052 0.000 1.148 160 A HN 2.239 nan 8.150 nan 0.000 0.499 161 A N 3.306 126.182 122.820 0.094 0.000 2.274 161 A HA 0.678 4.988 4.320 -0.017 0.000 0.309 161 A C -0.291 177.371 177.584 0.130 0.000 1.226 161 A CA -0.349 51.759 52.037 0.118 0.000 0.853 161 A CB 0.199 19.253 19.000 0.090 0.000 1.146 161 A HN 0.812 nan 8.150 nan 0.000 0.518 162 L N 2.982 124.301 121.223 0.160 0.000 2.275 162 L HA 0.482 4.812 4.340 -0.017 0.000 0.288 162 L C 0.091 177.142 176.870 0.303 0.000 1.046 162 L CA -0.349 54.578 54.840 0.146 0.000 0.805 162 L CB 0.986 43.093 42.059 0.082 0.000 1.193 162 L HN 0.907 nan 8.230 nan 0.000 0.426 163 W N 2.347 123.579 121.300 -0.114 0.000 3.689 163 W HA 0.415 5.056 4.660 -0.031 0.000 0.381 163 W C -1.577 174.727 176.519 -0.358 0.000 1.098 163 W CA -0.630 56.673 57.345 -0.071 0.000 1.068 163 W CB 1.823 31.346 29.460 0.104 0.000 1.581 163 W HN 0.151 nan 8.180 nan 0.000 0.618 164 Y N 2.195 122.146 120.300 -0.582 0.000 2.446 164 Y HA 0.357 4.898 4.550 -0.015 0.000 0.345 164 Y C 0.245 175.978 175.900 -0.278 0.000 0.984 164 Y CA -0.825 56.916 58.100 -0.599 0.000 1.058 164 Y CB 2.285 40.011 38.460 -1.223 0.000 1.220 164 Y HN 0.022 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.354 120.400 -0.077 0.000 2.780 165 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 165 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 165 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543