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 1fni_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSN DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL QGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.086 176.117 -0.052 0.000 1.063 16 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 17 V N 4.353 124.255 119.914 -0.020 0.000 2.465 17 V HA 0.664 4.786 4.120 0.002 0.000 0.279 17 V C 1.182 177.272 176.094 -0.006 0.000 1.045 17 V CA 0.617 62.906 62.300 -0.018 0.000 0.938 17 V CB 1.136 32.956 31.823 -0.005 0.000 0.986 17 V HN 1.143 nan 8.190 nan 0.000 0.467 18 G N 3.470 112.261 108.800 -0.015 0.000 2.147 18 G HA2 -0.126 3.835 3.960 0.002 0.000 0.244 18 G HA3 -0.126 3.835 3.960 0.002 0.000 0.244 18 G C 0.420 175.325 174.900 0.007 0.000 1.005 18 G CA 0.115 45.207 45.100 -0.014 0.000 0.713 18 G HN 1.287 nan 8.290 nan 0.000 0.515 19 G N -0.732 108.069 108.800 0.001 0.000 2.736 19 G HA2 0.888 4.849 3.960 0.002 0.000 0.229 19 G HA3 0.888 4.849 3.960 0.002 0.000 0.229 19 G C -0.370 174.577 174.900 0.077 0.000 1.380 19 G CA -0.416 44.687 45.100 0.004 0.000 1.040 19 G HN 1.352 nan 8.290 nan 0.000 0.568 20 Y N -3.021 117.263 120.300 -0.026 0.000 2.581 20 Y HA 0.672 5.223 4.550 0.002 0.000 0.345 20 Y C -0.211 175.674 175.900 -0.024 0.000 1.036 20 Y CA -1.368 56.718 58.100 -0.022 0.000 1.042 20 Y CB 0.696 39.145 38.460 -0.017 0.000 1.289 20 Y HN 0.408 nan 8.280 nan 0.000 0.471 21 T N 2.891 117.505 114.554 0.100 0.000 2.799 21 T HA 0.186 4.538 4.350 0.002 0.000 0.296 21 T C 0.001 174.756 174.700 0.090 0.000 0.947 21 T CA -0.298 61.822 62.100 0.033 0.000 1.141 21 T CB -0.692 68.228 68.868 0.086 0.000 0.891 21 T HN 0.789 nan 8.240 nan 0.000 0.533 22 c N 3.240 121.815 118.600 -0.042 0.000 2.665 22 c HA 0.426 4.997 4.570 0.002 0.000 0.416 22 c C 1.592 175.724 174.090 0.070 0.000 1.305 22 c CA -1.213 55.124 56.329 0.015 0.000 1.903 22 c CB -1.024 41.438 42.510 -0.080 0.000 2.704 22 c HN 1.000 nan 8.230 nan 0.000 0.629 23 A N 2.394 125.232 122.820 0.029 0.000 2.498 23 A HA 0.475 4.796 4.320 0.002 0.000 0.239 23 A C 0.685 178.097 177.584 -0.285 0.000 1.068 23 A CA 0.276 52.267 52.037 -0.076 0.000 0.766 23 A CB -0.039 18.940 19.000 -0.035 0.000 1.003 23 A HN 1.560 nan 8.150 nan 0.000 0.497 24 A N 2.903 125.431 122.820 -0.486 0.000 2.511 24 A HA 0.406 4.728 4.320 0.002 0.000 0.242 24 A C 0.927 178.304 177.584 -0.344 0.000 1.069 24 A CA 0.222 51.759 52.037 -0.833 0.000 0.763 24 A CB -0.367 18.172 19.000 -0.768 0.000 1.001 24 A HN 1.248 nan 8.150 nan 0.000 0.498 25 N N 0.606 119.158 118.700 -0.247 0.000 2.741 25 N HA -0.210 4.531 4.740 0.002 0.000 0.251 25 N C 0.964 176.412 175.510 -0.104 0.000 1.112 25 N CA 1.385 54.373 53.050 -0.103 0.000 0.750 25 N CB -1.564 36.888 38.487 -0.059 0.000 1.119 25 N HN 1.038 nan 8.380 nan 0.000 0.561 26 S N -0.950 114.674 115.700 -0.127 0.000 2.558 26 S HA 0.155 4.626 4.470 0.002 0.000 0.217 26 S C 0.789 175.312 174.600 -0.128 0.000 0.975 26 S CA 0.007 58.150 58.200 -0.095 0.000 0.912 26 S CB 0.423 63.584 63.200 -0.066 0.000 0.776 26 S HN 0.281 nan 8.310 nan 0.000 0.526 27 I N 2.810 123.248 120.570 -0.220 0.000 2.833 27 I HA 0.327 4.499 4.170 0.002 0.000 0.286 27 I C -2.310 173.482 176.117 -0.542 0.000 1.287 27 I CA -2.148 58.868 61.300 -0.473 0.000 1.046 27 I CB 0.795 38.510 38.000 -0.474 0.000 1.612 27 I HN 0.029 nan 8.210 nan 0.000 0.585 28 P HA -0.063 nan 4.420 nan 0.000 0.236 28 P C 1.106 178.370 177.300 -0.060 0.000 1.177 28 P CA 0.912 63.933 63.100 -0.131 0.000 0.773 28 P CB -0.010 31.681 31.700 -0.016 0.000 0.878 29 Y N -1.157 119.171 120.300 0.046 0.000 2.511 29 Y HA 0.342 4.894 4.550 0.003 0.000 0.279 29 Y C 1.150 177.091 175.900 0.068 0.000 1.157 29 Y CA -1.041 57.092 58.100 0.054 0.000 1.300 29 Y CB -1.385 37.101 38.460 0.043 0.000 1.052 29 Y HN -0.160 nan 8.280 nan 0.000 0.529 30 Q N 2.700 122.427 119.800 -0.121 0.000 2.313 30 Q HA 0.395 4.736 4.340 0.002 0.000 0.266 30 Q C -0.401 175.702 176.000 0.172 0.000 0.989 30 Q CA -0.307 55.517 55.803 0.035 0.000 0.890 30 Q CB 1.158 29.816 28.738 -0.134 0.000 1.200 30 Q HN 0.361 nan 8.270 nan 0.000 0.396 31 V N 0.895 120.942 119.914 0.223 0.000 2.960 31 V HA 0.832 4.954 4.120 0.002 0.000 0.315 31 V C -0.677 175.592 176.094 0.291 0.000 1.087 31 V CA -0.704 61.726 62.300 0.218 0.000 0.982 31 V CB 2.049 33.944 31.823 0.120 0.000 1.039 31 V HN 0.739 nan 8.190 nan 0.000 0.437 32 S N 2.918 118.700 115.700 0.137 0.000 2.451 32 S HA 0.706 5.177 4.470 0.002 0.000 0.301 32 S C -0.640 173.866 174.600 -0.157 0.000 1.116 32 S CA -0.754 57.465 58.200 0.030 0.000 1.093 32 S CB 0.528 63.548 63.200 -0.300 0.000 1.017 32 S HN 0.783 nan 8.310 nan 0.000 0.482 33 L N 5.127 126.127 121.223 -0.371 0.000 2.292 33 L HA 0.548 4.889 4.340 0.002 0.000 0.284 33 L C 0.667 177.174 176.870 -0.606 0.000 1.065 33 L CA -0.697 53.806 54.840 -0.561 0.000 0.806 33 L CB 0.927 42.440 42.059 -0.910 0.000 1.175 33 L HN 0.670 nan 8.230 nan 0.000 0.431 38 G N 1.009 109.777 108.800 -0.053 0.000 2.493 38 G HA2 -0.130 3.831 3.960 0.002 0.000 0.206 38 G HA3 -0.130 3.831 3.960 0.002 0.000 0.206 38 G C 0.082 174.949 174.900 -0.054 0.000 1.109 38 G CA 0.089 45.155 45.100 -0.058 0.000 0.689 38 G HN 1.343 nan 8.290 nan 0.000 0.516 39 S N -0.791 114.892 115.700 -0.030 0.000 2.588 39 S HA 0.568 5.039 4.470 0.002 0.000 0.275 39 S C -0.691 173.926 174.600 0.029 0.000 1.130 39 S CA -0.336 57.853 58.200 -0.019 0.000 0.855 39 S CB 1.648 64.837 63.200 -0.020 0.000 1.116 39 S HN 0.910 nan 8.310 nan 0.000 0.472 40 H N 1.173 120.181 119.070 -0.104 0.000 3.094 40 H HA 0.135 4.693 4.556 0.003 0.000 0.320 40 H C 0.443 175.801 175.328 0.050 0.000 1.000 40 H CA 1.034 57.014 56.048 -0.114 0.000 1.413 40 H CB 0.100 29.739 29.762 -0.205 0.000 1.405 40 H HN 0.582 nan 8.280 nan 0.000 0.586 41 F N 0.718 120.249 119.950 -0.698 0.000 2.856 41 F HA 0.415 4.944 4.527 0.002 0.000 0.338 41 F C -0.342 175.186 175.800 -0.454 0.000 1.005 41 F CA -0.654 57.081 58.000 -0.442 0.000 1.155 41 F CB 0.129 38.986 39.000 -0.239 0.000 1.010 41 F HN 0.471 nan 8.300 nan 0.000 0.587 42 c N 0.649 118.590 118.600 -1.099 0.000 3.311 42 c HA 0.778 5.350 4.570 0.002 0.000 0.325 42 c C 0.673 174.554 174.090 -0.348 0.000 1.352 42 c CA -0.481 55.526 56.329 -0.537 0.000 1.308 42 c CB 1.168 43.408 42.510 -0.450 0.000 1.619 42 c HN 0.726 nan 8.230 nan 0.000 0.469 43 G N -0.128 108.661 108.800 -0.018 0.000 2.642 43 G HA2 0.839 4.801 3.960 0.002 0.000 0.291 43 G HA3 0.839 4.801 3.960 0.002 0.000 0.291 43 G C -0.295 174.623 174.900 0.030 0.000 1.345 43 G CA 0.119 45.295 45.100 0.127 0.000 1.043 43 G HN 1.473 nan 8.290 nan 0.000 0.528 44 G N -2.033 106.824 108.800 0.095 0.000 2.523 44 G HA2 0.514 4.476 3.960 0.002 0.000 0.291 44 G HA3 0.514 4.476 3.960 0.002 0.000 0.291 44 G C -1.395 173.590 174.900 0.141 0.000 1.450 44 G CA -0.270 44.880 45.100 0.083 0.000 0.790 44 G HN 0.865 nan 8.290 nan 0.000 0.496 45 S N -0.700 115.084 115.700 0.140 0.000 2.521 45 S HA 0.575 5.047 4.470 0.002 0.000 0.295 45 S C -0.797 173.900 174.600 0.162 0.000 1.098 45 S CA -0.527 57.784 58.200 0.185 0.000 0.999 45 S CB 1.785 65.070 63.200 0.142 0.000 1.034 45 S HN 0.771 nan 8.310 nan 0.000 0.483 46 L N 4.495 125.832 121.223 0.190 0.000 2.313 46 L HA 0.489 4.831 4.340 0.002 0.000 0.282 46 L C 0.403 177.355 176.870 0.137 0.000 1.092 46 L CA 0.253 55.188 54.840 0.158 0.000 0.831 46 L CB 0.176 42.327 42.059 0.153 0.000 1.159 46 L HN 0.826 nan 8.230 nan 0.000 0.442 47 I N 0.902 121.550 120.570 0.130 0.000 4.323 47 I HA 0.453 4.625 4.170 0.002 0.000 0.328 47 I C 0.004 176.179 176.117 0.098 0.000 1.310 47 I CA -0.252 61.104 61.300 0.092 0.000 1.186 47 I CB 0.073 38.117 38.000 0.073 0.000 1.130 47 I HN 0.667 nan 8.210 nan 0.000 0.411 48 N N -0.851 117.937 118.700 0.146 0.000 3.344 48 N HA 0.290 5.031 4.740 0.002 0.000 0.296 48 N C 0.160 175.754 175.510 0.140 0.000 1.571 48 N CA -0.286 52.844 53.050 0.134 0.000 0.844 48 N CB 0.769 39.339 38.487 0.138 0.000 1.718 48 N HN -0.217 nan 8.380 nan 0.000 0.589 49 S N -1.076 114.693 115.700 0.114 0.000 2.387 49 S HA -0.154 4.318 4.470 0.002 0.000 0.230 49 S C 1.002 175.638 174.600 0.060 0.000 1.035 49 S CA 1.358 59.606 58.200 0.081 0.000 1.014 49 S CB -0.420 62.818 63.200 0.063 0.000 0.836 49 S HN 0.529 nan 8.310 nan 0.000 0.466 50 Q N -1.991 117.862 119.800 0.088 0.000 2.247 50 Q HA 0.136 4.478 4.340 0.002 0.000 0.211 50 Q C -0.998 174.858 176.000 -0.240 0.000 0.861 50 Q CA 0.058 55.813 55.803 -0.081 0.000 0.949 50 Q CB 0.655 29.316 28.738 -0.128 0.000 1.115 50 Q HN 0.485 nan 8.270 nan 0.000 0.507 51 W N 0.095 121.402 121.300 0.012 0.000 2.957 51 W HA 0.460 5.121 4.660 0.002 0.000 0.336 51 W C -0.829 175.703 176.519 0.023 0.000 1.087 51 W CA -0.539 56.811 57.345 0.008 0.000 1.235 51 W CB 1.390 30.844 29.460 -0.010 0.000 1.399 51 W HN -0.382 nan 8.180 nan 0.000 0.480 52 V N 3.795 123.857 119.914 0.246 0.000 2.581 52 V HA 0.573 4.694 4.120 0.002 0.000 0.303 52 V C -0.716 175.491 176.094 0.188 0.000 1.041 52 V CA -1.114 61.290 62.300 0.173 0.000 0.907 52 V CB 1.874 33.758 31.823 0.100 0.000 0.994 52 V HN 0.330 nan 8.190 nan 0.000 0.442 53 V N 4.086 124.090 119.914 0.150 0.000 2.547 53 V HA 0.874 4.995 4.120 0.002 0.000 0.299 53 V C -0.020 176.131 176.094 0.096 0.000 1.040 53 V CA 0.432 62.814 62.300 0.136 0.000 0.913 53 V CB 2.109 34.007 31.823 0.126 0.000 0.992 53 V HN 1.035 nan 8.190 nan 0.000 0.449 54 S N 3.812 119.557 115.700 0.076 0.000 2.880 54 S HA 0.861 5.333 4.470 0.002 0.000 0.308 54 S C -0.686 173.906 174.600 -0.014 0.000 1.195 54 S CA -0.008 58.206 58.200 0.024 0.000 0.866 54 S CB 1.556 64.754 63.200 -0.002 0.000 1.254 54 S HN 1.486 nan 8.310 nan 0.000 0.571 55 A N 0.631 123.401 122.820 -0.083 0.000 2.309 55 A HA 0.748 5.069 4.320 0.002 0.000 0.298 55 A C 1.098 178.545 177.584 -0.228 0.000 1.165 55 A CA 0.145 52.088 52.037 -0.156 0.000 0.821 55 A CB 0.507 19.363 19.000 -0.240 0.000 1.102 55 A HN 1.348 nan 8.150 nan 0.000 0.500 56 A N 1.189 123.813 122.820 -0.328 0.000 2.015 56 A HA -0.135 4.186 4.320 0.002 0.000 0.219 56 A C 1.711 179.017 177.584 -0.463 0.000 1.163 56 A CA 1.658 53.396 52.037 -0.499 0.000 0.646 56 A CB -0.930 17.442 19.000 -1.047 0.000 0.806 56 A HN 1.079 nan 8.150 nan 0.000 0.448 57 H N -2.219 116.644 119.070 -0.345 0.000 2.559 57 H HA -0.008 4.550 4.556 0.002 0.000 0.273 57 H C 1.208 176.577 175.328 0.068 0.000 1.000 57 H CA 1.187 57.212 56.048 -0.039 0.000 1.195 57 H CB -0.525 29.303 29.762 0.111 0.000 1.368 57 H HN 0.399 nan 8.280 nan 0.000 0.592 58 c N 0.887 119.359 118.600 -0.214 0.000 2.626 58 c HA 0.069 4.640 4.570 0.002 0.000 0.266 58 c C 0.818 174.994 174.090 0.143 0.000 1.317 58 c CA -0.674 55.654 56.329 -0.001 0.000 1.716 58 c CB -2.114 40.364 42.510 -0.053 0.000 1.819 58 c HN 0.558 nan 8.230 nan 0.000 0.578 59 Y N 3.189 123.483 120.300 -0.009 0.000 2.895 59 Y HA 0.131 4.682 4.550 0.003 0.000 0.334 59 Y C 0.474 176.357 175.900 -0.028 0.000 1.261 59 Y CA 1.123 59.224 58.100 0.003 0.000 1.560 59 Y CB 0.084 38.532 38.460 -0.019 0.000 1.253 59 Y HN 0.271 nan 8.280 nan 0.000 0.582 60 K N 2.505 122.371 120.400 -0.891 0.000 2.512 60 K HA 0.241 4.562 4.320 0.002 0.000 0.263 60 K C 0.448 176.518 176.600 -0.882 0.000 0.966 60 K CA -0.151 55.680 56.287 -0.760 0.000 0.851 60 K CB 2.113 34.248 32.500 -0.609 0.000 1.395 60 K HN 0.592 nan 8.250 nan 0.000 0.440 61 S N 0.409 115.810 115.700 -0.498 0.000 2.461 61 S HA -0.056 4.416 4.470 0.002 0.000 0.228 61 S C 0.597 175.085 174.600 -0.187 0.000 1.005 61 S CA 0.182 58.208 58.200 -0.290 0.000 0.942 61 S CB -0.277 62.870 63.200 -0.089 0.000 0.776 61 S HN 0.645 nan 8.310 nan 0.000 0.514 62 R N 0.127 120.517 120.500 -0.184 0.000 2.575 62 R HA 0.771 5.113 4.340 0.002 0.000 0.293 62 R C -1.743 174.502 176.300 -0.091 0.000 0.983 62 R CA -0.791 55.243 56.100 -0.110 0.000 0.887 62 R CB 1.011 31.261 30.300 -0.084 0.000 1.184 62 R HN 0.218 nan 8.270 nan 0.000 0.445 63 I N 2.278 122.823 120.570 -0.042 0.000 2.607 63 I HA 0.216 4.387 4.170 0.002 0.000 0.290 63 I C -0.835 175.276 176.117 -0.010 0.000 1.129 63 I CA -0.811 60.505 61.300 0.026 0.000 1.042 63 I CB 2.687 40.723 38.000 0.059 0.000 1.242 63 I HN 0.653 nan 8.210 nan 0.000 0.421 64 Q N 4.878 124.665 119.800 -0.022 0.000 2.278 64 Q HA 0.521 4.863 4.340 0.002 0.000 0.257 64 Q C -1.394 174.549 176.000 -0.094 0.000 0.928 64 Q CA -0.628 55.135 55.803 -0.066 0.000 0.932 64 Q CB 1.927 30.593 28.738 -0.120 0.000 1.221 64 Q HN 0.495 nan 8.270 nan 0.000 0.434 65 V N 5.302 125.175 119.914 -0.068 0.000 2.432 65 V HA 0.363 4.485 4.120 0.002 0.000 0.275 65 V C -0.119 175.947 176.094 -0.046 0.000 1.043 65 V CA -0.309 61.954 62.300 -0.061 0.000 0.925 65 V CB 1.179 32.990 31.823 -0.021 0.000 0.985 65 V HN 0.735 nan 8.190 nan 0.000 0.466 66 R N 5.274 125.726 120.500 -0.080 0.000 2.288 66 R HA 0.623 4.964 4.340 0.002 0.000 0.326 66 R C -1.012 175.344 176.300 0.093 0.000 0.959 66 R CA -0.512 55.578 56.100 -0.016 0.000 0.834 66 R CB 1.260 31.388 30.300 -0.286 0.000 1.157 66 R HN 0.559 nan 8.270 nan 0.000 0.470 70 E N -0.014 120.318 120.200 0.221 0.000 2.366 70 E HA 0.405 4.757 4.350 0.002 0.000 0.266 70 E C 0.464 177.313 176.600 0.415 0.000 1.051 70 E CA -0.227 56.332 56.400 0.265 0.000 0.884 70 E CB 2.036 31.829 29.700 0.156 0.000 1.006 70 E HN 0.339 nan 8.360 nan 0.000 0.417 71 H N 1.196 120.417 119.070 0.250 0.000 2.067 71 H HA 0.107 4.664 4.556 0.003 0.000 0.220 71 H C -0.095 175.430 175.328 0.329 0.000 0.883 71 H CA 0.130 56.339 56.048 0.268 0.000 1.042 71 H CB 0.465 30.305 29.762 0.129 0.000 1.305 71 H HN 0.302 nan 8.280 nan 0.000 0.430 72 N N 1.739 120.486 118.700 0.079 0.000 2.420 72 N HA 0.077 4.819 4.740 0.002 0.000 0.249 72 N C 0.979 176.462 175.510 -0.046 0.000 1.033 72 N CA -0.047 52.990 53.050 -0.020 0.000 0.944 72 N CB 0.466 38.958 38.487 0.010 0.000 1.113 72 N HN 0.610 nan 8.380 nan 0.000 0.502 73 I N -0.582 119.874 120.570 -0.190 0.000 3.428 73 I HA 0.127 4.299 4.170 0.002 0.000 0.286 73 I C 0.116 176.130 176.117 -0.172 0.000 1.287 73 I CA 0.540 61.642 61.300 -0.330 0.000 1.396 73 I CB 0.146 37.710 38.000 -0.727 0.000 1.062 73 I HN 0.126 nan 8.210 nan 0.000 0.471 74 D N 1.283 121.625 120.400 -0.097 0.000 2.349 74 D HA 0.242 4.884 4.640 0.002 0.000 0.214 74 D C 0.258 176.551 176.300 -0.012 0.000 1.063 74 D CA 0.501 54.471 54.000 -0.049 0.000 0.847 74 D CB 1.335 42.114 40.800 -0.035 0.000 0.933 74 D HN 0.202 nan 8.370 nan 0.000 0.513 75 V N 1.457 121.374 119.914 0.005 0.000 2.638 75 V HA 0.257 4.378 4.120 0.002 0.000 0.306 75 V C -0.109 176.010 176.094 0.042 0.000 1.052 75 V CA -0.814 61.500 62.300 0.023 0.000 0.885 75 V CB 2.896 34.733 31.823 0.025 0.000 0.999 75 V HN -0.072 nan 8.190 nan 0.000 0.424 76 L N 4.050 125.296 121.223 0.039 0.000 2.369 76 L HA 0.323 4.664 4.340 0.002 0.000 0.279 76 L C 1.038 177.917 176.870 0.015 0.000 1.108 76 L CA 0.267 55.124 54.840 0.029 0.000 0.852 76 L CB 0.746 42.806 42.059 0.001 0.000 1.169 76 L HN 0.773 nan 8.230 nan 0.000 0.452 77 E N 1.960 122.173 120.200 0.022 0.000 2.389 77 E HA 0.158 4.509 4.350 0.002 0.000 0.199 77 E C 1.353 177.955 176.600 0.004 0.000 0.978 77 E CA 0.572 56.988 56.400 0.026 0.000 0.912 77 E CB 0.586 30.322 29.700 0.060 0.000 0.907 77 E HN 0.973 nan 8.360 nan 0.000 0.494 78 G N 1.191 109.979 108.800 -0.021 0.000 2.260 78 G HA2 -0.208 3.753 3.960 0.002 0.000 0.179 78 G HA3 -0.208 3.753 3.960 0.002 0.000 0.179 78 G C 0.564 175.439 174.900 -0.042 0.000 1.002 78 G CA 0.073 45.148 45.100 -0.042 0.000 0.677 78 G HN 0.221 nan 8.290 nan 0.000 0.486 79 N N 0.652 119.339 118.700 -0.021 0.000 2.280 79 N HA 0.326 5.068 4.740 0.002 0.000 0.192 79 N C 0.321 175.822 175.510 -0.015 0.000 1.109 79 N CA 0.229 53.273 53.050 -0.010 0.000 0.855 79 N CB 0.403 38.901 38.487 0.018 0.000 0.974 79 N HN 0.480 nan 8.380 nan 0.000 0.482 80 E N 0.925 121.092 120.200 -0.054 0.000 2.349 80 E HA 0.218 4.569 4.350 0.002 0.000 0.265 80 E C -0.388 176.144 176.600 -0.114 0.000 1.064 80 E CA 0.009 56.385 56.400 -0.040 0.000 0.886 80 E CB 0.761 30.415 29.700 -0.078 0.000 1.036 80 E HN 0.129 nan 8.360 nan 0.000 0.413 81 Q N 1.534 121.342 119.800 0.013 0.000 2.325 81 Q HA 0.396 4.738 4.340 0.002 0.000 0.270 81 Q C -1.206 174.929 176.000 0.225 0.000 1.020 81 Q CA -0.652 55.158 55.803 0.012 0.000 0.785 81 Q CB 1.299 30.059 28.738 0.038 0.000 1.259 81 Q HN 0.363 nan 8.270 nan 0.000 0.452 82 F N 3.504 123.445 119.950 -0.016 0.000 2.361 82 F HA 0.524 5.053 4.527 0.002 0.000 0.364 82 F C -0.083 175.702 175.800 -0.024 0.000 1.117 82 F CA -1.214 56.773 58.000 -0.023 0.000 1.071 82 F CB 0.556 39.540 39.000 -0.026 0.000 1.188 82 F HN 0.343 nan 8.300 nan 0.000 0.464 83 I N 3.085 123.742 120.570 0.144 0.000 2.498 83 I HA 0.296 4.468 4.170 0.002 0.000 0.290 83 I C -0.256 175.869 176.117 0.014 0.000 1.032 83 I CA -0.713 60.622 61.300 0.058 0.000 1.073 83 I CB 2.091 40.108 38.000 0.028 0.000 1.251 83 I HN 0.421 nan 8.210 nan 0.000 0.426 84 N N 3.078 121.777 118.700 -0.001 0.000 2.503 84 N HA 0.468 5.210 4.740 0.002 0.000 0.267 84 N C -0.137 175.346 175.510 -0.044 0.000 1.214 84 N CA -0.433 52.604 53.050 -0.022 0.000 0.959 84 N CB 0.968 39.443 38.487 -0.020 0.000 1.142 84 N HN 0.712 nan 8.380 nan 0.000 0.455 85 A N 0.737 123.528 122.820 -0.048 0.000 2.425 85 A HA 0.465 4.787 4.320 0.002 0.000 0.249 85 A C 0.753 178.295 177.584 -0.070 0.000 1.084 85 A CA -0.159 51.838 52.037 -0.067 0.000 0.781 85 A CB 0.372 19.344 19.000 -0.048 0.000 1.019 85 A HN 0.834 nan 8.150 nan 0.000 0.490 86 A N 2.258 125.014 122.820 -0.106 0.000 1.993 86 A HA 0.340 4.661 4.320 0.002 0.000 0.207 86 A C 0.837 178.378 177.584 -0.072 0.000 1.224 86 A CA 0.758 52.741 52.037 -0.091 0.000 0.749 86 A CB 0.214 19.141 19.000 -0.121 0.000 0.884 86 A HN 0.695 nan 8.150 nan 0.000 0.467 87 K N -0.285 120.057 120.400 -0.097 0.000 2.513 87 K HA 0.671 4.992 4.320 0.002 0.000 0.251 87 K C -1.888 174.725 176.600 0.021 0.000 0.939 87 K CA -0.216 56.053 56.287 -0.030 0.000 0.793 87 K CB 2.326 34.805 32.500 -0.035 0.000 1.241 87 K HN 0.194 nan 8.250 nan 0.000 0.431 88 I N 4.344 124.979 120.570 0.109 0.000 2.439 88 I HA 0.405 4.577 4.170 0.002 0.000 0.285 88 I C -0.841 175.414 176.117 0.230 0.000 1.021 88 I CA -0.571 60.840 61.300 0.185 0.000 1.091 88 I CB 1.415 39.546 38.000 0.218 0.000 1.242 88 I HN 0.407 nan 8.210 nan 0.000 0.439 89 I N 5.776 126.494 120.570 0.246 0.000 2.448 89 I HA 0.263 4.435 4.170 0.002 0.000 0.281 89 I C 0.263 176.546 176.117 0.278 0.000 1.027 89 I CA -0.444 60.999 61.300 0.239 0.000 1.111 89 I CB 1.901 40.046 38.000 0.242 0.000 1.236 89 I HN 0.538 nan 8.210 nan 0.000 0.452 90 T N 1.378 116.039 114.554 0.178 0.000 2.913 90 T HA 0.222 4.573 4.350 0.002 0.000 0.287 90 T C 0.155 174.959 174.700 0.174 0.000 1.008 90 T CA -0.554 61.620 62.100 0.122 0.000 1.067 90 T CB 1.207 70.044 68.868 -0.051 0.000 0.996 90 T HN 0.408 nan 8.240 nan 0.000 0.513 91 H N 3.551 122.580 119.070 -0.069 0.000 3.034 91 H HA 0.064 4.621 4.556 0.002 0.000 0.324 91 H C -1.357 173.926 175.328 -0.074 0.000 1.015 91 H CA -1.381 54.469 56.048 -0.329 0.000 1.429 91 H CB 1.185 30.599 29.762 -0.579 0.000 1.429 91 H HN 0.462 nan 8.280 nan 0.000 0.585 92 P HA -0.093 nan 4.420 nan 0.000 0.222 92 P C 0.044 177.404 177.300 0.101 0.000 1.147 92 P CA 1.242 64.333 63.100 -0.014 0.000 0.790 92 P CB 0.318 31.989 31.700 -0.050 0.000 0.780 93 N N -1.335 117.539 118.700 0.290 0.000 2.238 93 N HA 0.095 4.836 4.740 0.002 0.000 0.222 93 N C -0.044 175.565 175.510 0.165 0.000 1.133 93 N CA -0.573 52.601 53.050 0.207 0.000 0.854 93 N CB -0.320 38.278 38.487 0.184 0.000 1.041 93 N HN 0.008 nan 8.380 nan 0.000 0.510 94 F N 2.290 122.275 119.950 0.060 0.000 2.629 94 F HA 0.029 4.558 4.527 0.002 0.000 0.377 94 F C 0.267 176.048 175.800 -0.032 0.000 1.101 94 F CA -0.189 57.796 58.000 -0.025 0.000 1.301 94 F CB 0.320 39.312 39.000 -0.014 0.000 1.062 94 F HN 0.028 nan 8.300 nan 0.000 0.583 95 N N 4.072 122.309 118.700 -0.773 0.000 2.399 95 N HA 0.271 5.012 4.740 0.002 0.000 0.280 95 N C 0.637 175.547 175.510 -1.000 0.000 1.008 95 N CA 0.129 52.751 53.050 -0.713 0.000 0.894 95 N CB 1.728 40.004 38.487 -0.352 0.000 1.273 95 N HN 0.832 nan 8.380 nan 0.000 0.486 96 G N 2.909 111.211 108.800 -0.830 0.000 2.484 96 G HA2 -0.222 3.740 3.960 0.002 0.000 0.218 96 G HA3 -0.222 3.740 3.960 0.002 0.000 0.218 96 G C 1.251 175.950 174.900 -0.335 0.000 1.130 96 G CA 0.339 45.093 45.100 -0.576 0.000 0.784 96 G HN 0.616 nan 8.290 nan 0.000 0.543 97 N N 0.959 119.473 118.700 -0.310 0.000 2.148 97 N HA -0.110 4.632 4.740 0.002 0.000 0.186 97 N C 2.296 177.623 175.510 -0.304 0.000 1.031 97 N CA 2.255 55.157 53.050 -0.248 0.000 0.848 97 N CB -0.397 37.975 38.487 -0.191 0.000 1.005 97 N HN 0.202 nan 8.380 nan 0.000 0.427 98 T N -2.494 111.871 114.554 -0.315 0.000 3.065 98 T HA 0.199 4.550 4.350 0.002 0.000 0.252 98 T C 0.897 175.338 174.700 -0.431 0.000 1.099 98 T CA 0.279 62.172 62.100 -0.344 0.000 1.063 98 T CB -0.005 68.730 68.868 -0.221 0.000 0.948 98 T HN 0.113 nan 8.240 nan 0.000 0.506 99 L N 0.431 121.436 121.223 -0.363 0.000 4.696 99 L HA -0.135 4.206 4.340 0.002 0.000 0.425 99 L C 0.149 177.017 176.870 -0.003 0.000 1.115 99 L CA 0.530 55.261 54.840 -0.181 0.000 0.996 99 L CB -2.272 39.573 42.059 -0.357 0.000 2.077 99 L HN 0.376 nan 8.230 nan 0.000 0.792 100 D N 0.781 121.137 120.400 -0.073 0.000 2.443 100 D HA 0.222 4.863 4.640 0.002 0.000 0.239 100 D C 0.904 177.237 176.300 0.055 0.000 1.136 100 D CA 0.925 54.930 54.000 0.009 0.000 0.879 100 D CB 0.171 40.946 40.800 -0.042 0.000 1.195 100 D HN 0.372 nan 8.370 nan 0.000 0.443 101 N N 1.222 119.943 118.700 0.036 0.000 2.758 101 N HA -0.233 4.508 4.740 0.002 0.000 0.248 101 N C -1.218 174.273 175.510 -0.031 0.000 1.076 101 N CA 0.460 53.424 53.050 -0.143 0.000 0.696 101 N CB -0.734 37.528 38.487 -0.374 0.000 0.979 101 N HN 0.365 nan 8.380 nan 0.000 0.550 102 D N 1.296 121.730 120.400 0.057 0.000 2.508 102 D HA 0.406 5.047 4.640 0.002 0.000 0.224 102 D C -0.432 175.778 176.300 -0.151 0.000 1.171 102 D CA 0.105 54.132 54.000 0.046 0.000 1.006 102 D CB 0.077 41.023 40.800 0.243 0.000 1.073 102 D HN 0.457 nan 8.370 nan 0.000 0.513 103 I N 2.600 123.018 120.570 -0.254 0.000 2.775 103 I HA 0.404 4.575 4.170 0.002 0.000 0.295 103 I C -1.917 174.159 176.117 -0.068 0.000 1.287 103 I CA -0.878 60.302 61.300 -0.200 0.000 1.029 103 I CB 1.767 39.532 38.000 -0.392 0.000 1.282 103 I HN 0.232 nan 8.210 nan 0.000 0.426 104 M N 7.822 127.464 119.600 0.070 0.000 2.421 104 M HA 0.544 5.026 4.480 0.002 0.000 0.287 104 M C -2.321 174.132 176.300 0.256 0.000 1.183 104 M CA -0.626 54.788 55.300 0.189 0.000 0.916 104 M CB 2.336 34.987 32.600 0.085 0.000 1.701 104 M HN 0.535 nan 8.290 nan 0.000 0.470 105 L N 4.849 126.265 121.223 0.321 0.000 2.317 105 L HA 0.624 4.965 4.340 0.002 0.000 0.281 105 L C -1.088 175.982 176.870 0.332 0.000 1.024 105 L CA -0.714 54.315 54.840 0.315 0.000 0.810 105 L CB 2.056 44.265 42.059 0.249 0.000 1.240 105 L HN 0.690 nan 8.230 nan 0.000 0.427 106 I N 3.257 123.996 120.570 0.281 0.000 2.389 106 I HA 0.310 4.481 4.170 0.002 0.000 0.288 106 I C -0.159 175.892 176.117 -0.110 0.000 0.999 106 I CA -0.509 60.855 61.300 0.106 0.000 1.129 106 I CB 1.818 39.851 38.000 0.055 0.000 1.288 106 I HN 0.484 nan 8.210 nan 0.000 0.444 107 K N 6.868 126.980 120.400 -0.480 0.000 2.201 107 K HA 0.533 4.854 4.320 0.002 0.000 0.278 107 K C -0.775 175.534 176.600 -0.485 0.000 1.027 107 K CA -0.557 55.136 56.287 -0.990 0.000 0.909 107 K CB 0.930 32.640 32.500 -1.317 0.000 1.062 107 K HN 0.544 nan 8.250 nan 0.000 0.465 108 L N 2.843 123.813 121.223 -0.421 0.000 2.418 108 L HA 0.070 4.411 4.340 0.002 0.000 0.265 108 L C 1.685 178.437 176.870 -0.196 0.000 1.143 108 L CA -0.250 54.458 54.840 -0.220 0.000 0.809 108 L CB 1.456 43.426 42.059 -0.148 0.000 1.124 108 L HN 0.846 nan 8.230 nan 0.000 0.456 109 S N -0.604 115.024 115.700 -0.120 0.000 2.428 109 S HA 0.010 4.481 4.470 0.002 0.000 0.230 109 S C 0.610 175.165 174.600 -0.075 0.000 1.014 109 S CA 0.044 58.188 58.200 -0.094 0.000 0.957 109 S CB -0.030 63.134 63.200 -0.060 0.000 0.784 109 S HN 0.637 nan 8.310 nan 0.000 0.499 110 S N 1.745 117.407 115.700 -0.063 0.000 2.627 110 S HA 0.659 5.130 4.470 0.002 0.000 0.283 110 S C -3.240 171.331 174.600 -0.048 0.000 1.127 110 S CA -1.657 56.514 58.200 -0.048 0.000 0.863 110 S CB 1.431 64.615 63.200 -0.026 0.000 1.121 110 S HN 0.088 nan 8.310 nan 0.000 0.479 111 P HA 0.266 nan 4.420 nan 0.000 0.268 111 P C -0.640 176.659 177.300 -0.003 0.000 1.204 111 P CA -0.107 62.982 63.100 -0.018 0.000 0.768 111 P CB -0.021 31.679 31.700 -0.000 0.000 0.842 112 A N 3.380 126.205 122.820 0.009 0.000 2.498 112 A HA 0.281 4.602 4.320 0.002 0.000 0.239 112 A C 0.355 177.954 177.584 0.025 0.000 1.068 112 A CA 0.332 52.383 52.037 0.024 0.000 0.766 112 A CB -0.546 18.478 19.000 0.040 0.000 1.003 112 A HN 0.509 nan 8.150 nan 0.000 0.497 113 T N 3.893 118.460 114.554 0.022 0.000 2.743 113 T HA 0.407 4.759 4.350 0.002 0.000 0.293 113 T C -0.137 174.579 174.700 0.027 0.000 0.945 113 T CA -0.254 61.858 62.100 0.020 0.000 1.030 113 T CB 0.167 69.042 68.868 0.011 0.000 0.912 113 T HN 0.347 nan 8.240 nan 0.000 0.483 114 L N 5.354 126.595 121.223 0.030 0.000 2.349 114 L HA 0.511 4.853 4.340 0.002 0.000 0.275 114 L C 0.596 177.483 176.870 0.029 0.000 1.115 114 L CA -0.027 54.835 54.840 0.037 0.000 0.820 114 L CB 0.251 42.335 42.059 0.042 0.000 1.135 114 L HN 0.855 nan 8.230 nan 0.000 0.445 115 N N -0.860 117.858 118.700 0.030 0.000 3.526 115 N HA 0.205 4.946 4.740 0.002 0.000 0.328 115 N C 0.379 175.904 175.510 0.024 0.000 1.601 115 N CA -0.036 53.027 53.050 0.023 0.000 0.834 115 N CB 0.082 38.579 38.487 0.016 0.000 1.983 115 N HN 0.186 nan 8.380 nan 0.000 0.579 116 S N -1.040 114.671 115.700 0.017 0.000 2.428 116 S HA 0.015 4.486 4.470 0.002 0.000 0.230 116 S C 1.117 175.724 174.600 0.013 0.000 1.014 116 S CA 0.435 58.644 58.200 0.015 0.000 0.957 116 S CB -0.387 62.818 63.200 0.008 0.000 0.784 116 S HN 0.525 nan 8.310 nan 0.000 0.499 117 R N 0.184 120.693 120.500 0.014 0.000 2.280 117 R HA 0.334 4.675 4.340 0.002 0.000 0.195 117 R C -0.611 175.705 176.300 0.026 0.000 0.935 117 R CA 0.193 56.301 56.100 0.014 0.000 1.033 117 R CB 0.462 30.771 30.300 0.016 0.000 0.964 117 R HN 0.278 nan 8.270 nan 0.000 0.489 118 V N 1.154 121.090 119.914 0.036 0.000 2.462 118 V HA 0.589 4.711 4.120 0.002 0.000 0.288 118 V C -0.784 175.349 176.094 0.065 0.000 1.020 118 V CA -0.713 61.619 62.300 0.053 0.000 0.857 118 V CB 1.450 33.305 31.823 0.053 0.000 1.013 118 V HN 0.211 nan 8.190 nan 0.000 0.431 119 A N 3.143 126.017 122.820 0.091 0.000 2.587 119 A HA 0.938 5.260 4.320 0.002 0.000 0.293 119 A C -0.091 177.583 177.584 0.150 0.000 1.087 119 A CA -0.351 51.750 52.037 0.106 0.000 0.692 119 A CB 1.948 21.009 19.000 0.102 0.000 1.291 119 A HN 0.824 nan 8.150 nan 0.000 0.407 120 T N -1.252 113.375 114.554 0.122 0.000 2.904 120 T HA 0.549 4.901 4.350 0.002 0.000 0.290 120 T C -0.019 174.739 174.700 0.097 0.000 1.018 120 T CA -0.431 61.739 62.100 0.116 0.000 1.075 120 T CB 1.253 70.168 68.868 0.078 0.000 0.986 120 T HN 1.570 nan 8.240 nan 0.000 0.523 121 V N 1.784 121.715 119.914 0.028 0.000 2.547 121 V HA 0.591 4.712 4.120 0.002 0.000 0.299 121 V C 0.417 176.460 176.094 -0.084 0.000 1.040 121 V CA -0.626 61.592 62.300 -0.136 0.000 0.913 121 V CB 1.761 33.282 31.823 -0.504 0.000 0.992 121 V HN 1.221 nan 8.190 nan 0.000 0.449 122 S N 5.745 121.395 115.700 -0.083 0.000 2.564 122 S HA 0.430 4.902 4.470 0.002 0.000 0.278 122 S C -0.103 174.467 174.600 -0.049 0.000 1.333 122 S CA -0.469 57.703 58.200 -0.047 0.000 1.048 122 S CB 0.182 63.361 63.200 -0.034 0.000 0.900 122 S HN 0.639 nan 8.310 nan 0.000 0.505 123 L N 4.555 125.764 121.223 -0.022 0.000 2.476 123 L HA 0.352 4.693 4.340 0.002 0.000 0.255 123 L C -1.862 175.004 176.870 -0.007 0.000 1.218 123 L CA -2.008 52.828 54.840 -0.007 0.000 0.819 123 L CB 0.009 42.073 42.059 0.010 0.000 1.119 123 L HN 0.522 nan 8.230 nan 0.000 0.485 124 P HA 0.190 nan 4.420 nan 0.000 0.276 124 P C -0.847 176.455 177.300 0.003 0.000 1.230 124 P CA -0.135 62.967 63.100 0.002 0.000 0.776 124 P CB 0.594 32.302 31.700 0.014 0.000 0.888 128 c N 1.724 120.323 118.600 -0.001 0.000 2.580 128 c HA 0.866 5.437 4.570 0.002 0.000 0.371 128 c C 1.380 175.466 174.090 -0.006 0.000 1.308 128 c CA 0.271 56.600 56.329 -0.000 0.000 2.428 128 c CB 0.035 42.545 42.510 -0.000 0.000 2.529 128 c HN 1.113 nan 8.230 nan 0.000 0.657 129 A N 1.059 123.873 122.820 -0.010 0.000 2.295 129 A HA 0.721 5.043 4.320 0.002 0.000 0.318 129 A C 0.290 177.863 177.584 -0.018 0.000 1.134 129 A CA -0.020 52.007 52.037 -0.018 0.000 0.827 129 A CB 0.283 19.266 19.000 -0.028 0.000 1.136 129 A HN 1.287 nan 8.150 nan 0.000 0.493 133 G N 0.785 109.558 108.800 -0.044 0.000 2.194 133 G HA2 -0.081 3.880 3.960 0.002 0.000 0.236 133 G HA3 -0.081 3.880 3.960 0.002 0.000 0.236 133 G C 0.466 175.340 174.900 -0.043 0.000 0.987 133 G CA 0.530 45.604 45.100 -0.043 0.000 0.635 133 G HN 1.688 nan 8.290 nan 0.000 0.520 134 T N 1.386 115.913 114.554 -0.046 0.000 2.902 134 T HA 0.382 4.733 4.350 0.002 0.000 0.301 134 T C 0.368 175.036 174.700 -0.053 0.000 1.012 134 T CA 0.537 62.612 62.100 -0.042 0.000 1.151 134 T CB 1.523 70.366 68.868 -0.042 0.000 0.946 134 T HN 0.457 nan 8.240 nan 0.000 0.542 135 E N 1.707 121.885 120.200 -0.036 0.000 2.313 135 E HA 0.325 4.676 4.350 0.002 0.000 0.276 135 E C -0.778 175.801 176.600 -0.035 0.000 1.031 135 E CA -0.644 55.737 56.400 -0.031 0.000 0.857 135 E CB 0.412 30.111 29.700 -0.001 0.000 1.040 135 E HN 0.663 nan 8.360 nan 0.000 0.408 136 c N 3.422 121.994 118.600 -0.048 0.000 2.913 136 c HA 0.584 5.155 4.570 0.002 0.000 0.322 136 c C -0.933 173.145 174.090 -0.019 0.000 1.292 136 c CA -0.948 55.350 56.329 -0.052 0.000 1.649 136 c CB 1.041 43.482 42.510 -0.114 0.000 2.139 136 c HN 0.756 nan 8.230 nan 0.000 0.475 137 L N 1.930 123.150 121.223 -0.005 0.000 2.325 137 L HA 0.744 5.085 4.340 0.002 0.000 0.281 137 L C -0.963 175.908 176.870 0.002 0.000 1.004 137 L CA -0.066 54.789 54.840 0.025 0.000 0.823 137 L CB 0.624 42.724 42.059 0.068 0.000 1.236 137 L HN 0.602 nan 8.230 nan 0.000 0.415 138 I N 4.142 124.700 120.570 -0.019 0.000 2.441 138 I HA 0.650 4.821 4.170 0.002 0.000 0.295 138 I C -0.268 175.815 176.117 -0.057 0.000 0.994 138 I CA -0.280 61.006 61.300 -0.023 0.000 1.144 138 I CB 1.942 39.932 38.000 -0.016 0.000 1.314 138 I HN 0.739 nan 8.210 nan 0.000 0.445 139 S N 3.276 118.941 115.700 -0.059 0.000 2.564 139 S HA 1.008 5.480 4.470 0.002 0.000 0.274 139 S C -0.514 173.974 174.600 -0.187 0.000 1.124 139 S CA -0.766 57.330 58.200 -0.173 0.000 0.869 139 S CB 2.408 65.477 63.200 -0.220 0.000 1.105 139 S HN 1.123 nan 8.310 nan 0.000 0.472 140 G N -0.182 108.410 108.800 -0.347 0.000 2.316 140 G HA2 0.395 4.356 3.960 0.002 0.000 0.296 140 G HA3 0.395 4.356 3.960 0.002 0.000 0.296 140 G C -1.503 173.165 174.900 -0.386 0.000 1.399 140 G CA -0.828 44.094 45.100 -0.296 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.352 122.586 121.300 -0.110 0.000 3.015 141 W HA 0.414 5.075 4.660 0.002 0.000 0.429 141 W C 0.981 177.463 176.519 -0.062 0.000 0.976 141 W CA -0.182 57.040 57.345 -0.206 0.000 2.086 141 W CB 0.922 30.059 29.460 -0.538 0.000 1.125 141 W HN 0.808 nan 8.180 nan 0.000 0.721 142 G N 1.136 110.028 108.800 0.153 0.000 2.588 142 G HA2 -0.041 3.920 3.960 0.002 0.000 0.278 142 G HA3 -0.041 3.920 3.960 0.002 0.000 0.278 142 G C 0.021 174.773 174.900 -0.246 0.000 1.307 142 G CA -0.420 44.737 45.100 0.095 0.000 1.016 142 G HN -0.028 nan 8.290 nan 0.000 0.503 143 N N -0.951 117.400 118.700 -0.582 0.000 2.407 143 N HA 0.021 4.763 4.740 0.002 0.000 0.250 143 N C 1.424 176.748 175.510 -0.310 0.000 1.236 143 N CA 0.812 53.413 53.050 -0.749 0.000 0.879 143 N CB 0.943 39.066 38.487 -0.606 0.000 1.088 143 N HN 0.466 nan 8.380 nan 0.000 0.450 144 T N -0.712 113.699 114.554 -0.239 0.000 3.054 144 T HA 0.262 4.613 4.350 0.002 0.000 0.255 144 T C 0.528 175.180 174.700 -0.080 0.000 1.035 144 T CA -0.011 62.016 62.100 -0.122 0.000 0.941 144 T CB 0.287 69.103 68.868 -0.087 0.000 1.026 144 T HN 0.277 nan 8.240 nan 0.000 0.533 145 K N 0.201 120.548 120.400 -0.087 0.000 2.466 145 K HA 0.626 4.948 4.320 0.002 0.000 0.260 145 K C -0.174 176.404 176.600 -0.037 0.000 1.011 145 K CA -0.409 55.850 56.287 -0.046 0.000 0.871 145 K CB 2.368 34.851 32.500 -0.028 0.000 1.404 145 K HN 0.048 nan 8.250 nan 0.000 0.450 146 S N -0.747 114.943 115.700 -0.016 0.000 2.891 146 S HA 0.016 4.487 4.470 0.002 0.000 0.247 146 S C 0.876 175.476 174.600 0.001 0.000 1.063 146 S CA -0.100 58.095 58.200 -0.007 0.000 0.857 146 S CB 0.244 63.445 63.200 0.000 0.000 0.800 146 S HN 0.548 nan 8.310 nan 0.000 0.540 147 S N 1.603 117.306 115.700 0.004 0.000 2.685 147 S HA 0.647 5.118 4.470 0.002 0.000 0.240 147 S C 0.628 175.235 174.600 0.012 0.000 0.967 147 S CA 0.044 58.250 58.200 0.009 0.000 1.009 147 S CB 0.400 63.605 63.200 0.009 0.000 0.776 147 S HN 0.699 nan 8.310 nan 0.000 0.467 148 G N 0.973 109.781 108.800 0.013 0.000 2.704 148 G HA2 0.620 4.581 3.960 0.002 0.000 0.118 148 G HA3 0.620 4.581 3.960 0.002 0.000 0.118 148 G C -0.968 173.949 174.900 0.027 0.000 1.197 148 G CA 0.091 45.203 45.100 0.019 0.000 1.152 148 G HN 0.900 nan 8.290 nan 0.000 0.571 149 S N -2.254 113.464 115.700 0.030 0.000 2.655 149 S HA 0.730 5.201 4.470 0.002 0.000 0.263 149 S C -0.798 173.827 174.600 0.041 0.000 1.091 149 S CA 0.794 59.012 58.200 0.030 0.000 0.865 149 S CB 0.877 64.136 63.200 0.098 0.000 1.146 149 S HN 2.650 nan 8.310 nan 0.000 0.482 150 S N -0.063 115.660 115.700 0.039 0.000 2.661 150 S HA 0.198 4.670 4.470 0.002 0.000 0.325 150 S C -1.879 172.716 174.600 -0.008 0.000 0.591 150 S CA -0.820 57.431 58.200 0.084 0.000 0.651 150 S CB -1.285 61.942 63.200 0.045 0.000 0.965 150 S HN 1.069 nan 8.310 nan 0.000 0.586 151 Y N 4.705 125.030 120.300 0.042 0.000 2.393 151 Y HA 0.492 5.043 4.550 0.002 0.000 0.338 151 Y C -1.318 174.607 175.900 0.042 0.000 1.029 151 Y CA -1.046 57.085 58.100 0.053 0.000 1.239 151 Y CB 0.869 39.370 38.460 0.068 0.000 1.170 151 Y HN 0.516 nan 8.280 nan 0.000 0.515 152 P HA 0.192 nan 4.420 nan 0.000 0.282 152 P C 0.028 177.407 177.300 0.133 0.000 1.249 152 P CA -0.396 62.761 63.100 0.096 0.000 0.806 152 P CB 2.054 33.779 31.700 0.042 0.000 0.984 153 S N 0.538 116.285 115.700 0.079 0.000 2.383 153 S HA -0.001 4.471 4.470 0.002 0.000 0.227 153 S C 0.981 175.644 174.600 0.105 0.000 1.026 153 S CA 0.799 59.029 58.200 0.051 0.000 0.981 153 S CB -0.442 62.763 63.200 0.008 0.000 0.818 153 S HN 0.372 nan 8.310 nan 0.000 0.472 154 L N 1.434 122.684 121.223 0.044 0.000 2.325 154 L HA 0.492 4.834 4.340 0.002 0.000 0.278 154 L C -0.358 176.411 176.870 -0.169 0.000 1.023 154 L CA -0.786 53.965 54.840 -0.147 0.000 0.811 154 L CB 0.729 42.653 42.059 -0.225 0.000 1.249 154 L HN 0.073 nan 8.230 nan 0.000 0.431 155 L N 3.083 124.087 121.223 -0.366 0.000 2.540 155 L HA 0.090 4.432 4.340 0.002 0.000 0.276 155 L C -0.167 176.441 176.870 -0.437 0.000 1.212 155 L CA 0.752 55.129 54.840 -0.771 0.000 0.893 155 L CB 0.003 41.660 42.059 -0.670 0.000 1.138 155 L HN 0.510 nan 8.230 nan 0.000 0.491 156 Q N 4.216 123.736 119.800 -0.468 0.000 2.235 156 Q HA 0.432 4.774 4.340 0.002 0.000 0.256 156 Q C -0.900 174.851 176.000 -0.415 0.000 0.951 156 Q CA -0.396 55.196 55.803 -0.353 0.000 0.890 156 Q CB 1.940 30.526 28.738 -0.253 0.000 1.279 156 Q HN 0.725 nan 8.270 nan 0.000 0.444 157 c N 1.602 119.857 118.600 -0.575 0.000 2.779 157 c HA 0.812 5.383 4.570 0.002 0.000 0.314 157 c C -0.873 172.868 174.090 -0.581 0.000 1.231 157 c CA -0.573 55.374 56.329 -0.637 0.000 1.652 157 c CB 1.637 43.585 42.510 -0.938 0.000 2.198 157 c HN 0.781 nan 8.230 nan 0.000 0.483 158 L N 2.515 123.595 121.223 -0.237 0.000 2.562 158 L HA 0.471 4.812 4.340 0.002 0.000 0.266 158 L C -1.059 175.869 176.870 0.098 0.000 0.949 158 L CA -0.145 54.690 54.840 -0.007 0.000 0.879 158 L CB 1.071 43.146 42.059 0.027 0.000 1.278 158 L HN 0.630 nan 8.230 nan 0.000 0.404 159 K N 4.004 124.530 120.400 0.210 0.000 2.227 159 K HA 0.869 5.191 4.320 0.002 0.000 0.280 159 K C -0.785 175.948 176.600 0.223 0.000 1.041 159 K CA -0.193 56.201 56.287 0.179 0.000 0.905 159 K CB 1.530 34.141 32.500 0.186 0.000 1.068 159 K HN 0.721 nan 8.250 nan 0.000 0.470 160 A N 4.225 127.086 122.820 0.070 0.000 2.594 160 A HA 0.596 4.918 4.320 0.002 0.000 0.295 160 A C -2.834 174.620 177.584 -0.216 0.000 1.071 160 A CA -1.522 50.443 52.037 -0.120 0.000 0.685 160 A CB 1.484 20.375 19.000 -0.183 0.000 1.285 160 A HN 0.436 nan 8.150 nan 0.000 0.405 161 P HA 0.395 nan 4.420 nan 0.000 0.282 161 P C -0.331 176.838 177.300 -0.218 0.000 1.249 161 P CA -0.234 62.733 63.100 -0.222 0.000 0.806 161 P CB 1.156 32.736 31.700 -0.200 0.000 0.984 162 V N 3.862 123.686 119.914 -0.149 0.000 2.485 162 V HA -0.021 4.100 4.120 0.002 0.000 0.287 162 V C 0.984 177.020 176.094 -0.097 0.000 1.022 162 V CA 0.292 62.520 62.300 -0.119 0.000 1.067 162 V CB -0.607 31.165 31.823 -0.084 0.000 0.967 162 V HN 0.340 nan 8.190 nan 0.000 0.479 163 L N 4.623 125.796 121.223 -0.083 0.000 2.399 163 L HA 0.415 4.756 4.340 0.002 0.000 0.266 163 L C 0.942 177.794 176.870 -0.029 0.000 1.114 163 L CA -0.227 54.578 54.840 -0.059 0.000 0.804 163 L CB 1.449 43.480 42.059 -0.047 0.000 1.146 163 L HN 0.814 nan 8.230 nan 0.000 0.451 164 S N 0.369 116.057 115.700 -0.021 0.000 2.584 164 S HA -0.042 4.430 4.470 0.002 0.000 0.270 164 S C 0.844 175.447 174.600 0.004 0.000 1.346 164 S CA -0.078 58.117 58.200 -0.009 0.000 1.018 164 S CB 0.656 63.852 63.200 -0.007 0.000 0.899 164 S HN 0.750 nan 8.310 nan 0.000 0.542 165 N N 2.016 120.722 118.700 0.009 0.000 2.094 165 N HA -0.182 4.559 4.740 0.002 0.000 0.191 165 N C 1.711 177.236 175.510 0.025 0.000 1.023 165 N CA 2.137 55.199 53.050 0.020 0.000 0.857 165 N CB -0.457 38.040 38.487 0.017 0.000 1.013 165 N HN 0.602 nan 8.380 nan 0.000 0.426 166 S N -0.778 114.932 115.700 0.017 0.000 2.356 166 S HA -0.089 4.382 4.470 0.002 0.000 0.223 166 S C 1.972 176.582 174.600 0.016 0.000 1.032 166 S CA 1.372 59.581 58.200 0.016 0.000 1.005 166 S CB -0.346 62.859 63.200 0.008 0.000 0.867 166 S HN 0.423 nan 8.310 nan 0.000 0.449 167 S N 0.214 115.921 115.700 0.011 0.000 2.428 167 S HA -0.081 4.390 4.470 0.002 0.000 0.230 167 S C 2.057 176.669 174.600 0.020 0.000 1.014 167 S CA 0.743 58.947 58.200 0.007 0.000 0.957 167 S CB -0.500 62.700 63.200 -0.001 0.000 0.784 167 S HN 0.695 nan 8.310 nan 0.000 0.499 168 c N 2.202 120.826 118.600 0.041 0.000 2.476 168 c HA 0.093 4.665 4.570 0.002 0.000 0.278 168 c C 2.449 176.617 174.090 0.130 0.000 1.274 168 c CA 0.712 57.094 56.329 0.088 0.000 1.713 168 c CB -0.930 41.622 42.510 0.069 0.000 2.039 168 c HN 0.508 nan 8.230 nan 0.000 0.484 169 K N 1.149 121.604 120.400 0.092 0.000 2.155 169 K HA -0.083 4.239 4.320 0.002 0.000 0.203 169 K C 2.211 178.854 176.600 0.072 0.000 1.052 169 K CA 1.596 57.945 56.287 0.102 0.000 0.948 169 K CB -0.192 32.350 32.500 0.072 0.000 0.728 169 K HN 0.699 nan 8.250 nan 0.000 0.448 170 S N 0.278 115.998 115.700 0.033 0.000 2.423 170 S HA -0.092 4.380 4.470 0.002 0.000 0.231 170 S C 2.001 176.576 174.600 -0.043 0.000 1.014 170 S CA 1.351 59.551 58.200 -0.001 0.000 0.965 170 S CB -0.111 63.084 63.200 -0.009 0.000 0.785 170 S HN 0.046 nan 8.310 nan 0.000 0.495 171 S N 0.216 115.871 115.700 -0.074 0.000 2.406 171 S HA 0.123 4.594 4.470 0.002 0.000 0.228 171 S C -0.200 174.139 174.600 -0.435 0.000 1.020 171 S CA 0.654 58.685 58.200 -0.282 0.000 0.965 171 S CB -0.270 62.724 63.200 -0.343 0.000 0.798 171 S HN 0.740 nan 8.310 nan 0.000 0.488 172 Y N 0.661 120.982 120.300 0.034 0.000 2.470 172 Y HA 0.364 4.916 4.550 0.002 0.000 0.352 172 Y C -2.876 173.072 175.900 0.081 0.000 0.967 172 Y CA -3.023 55.128 58.100 0.084 0.000 1.121 172 Y CB 0.065 38.624 38.460 0.165 0.000 1.149 172 Y HN 0.023 nan 8.280 nan 0.000 0.641 173 P HA 0.055 nan 4.420 nan 0.000 0.258 173 P C 1.095 178.453 177.300 0.098 0.000 1.172 173 P CA 1.690 64.843 63.100 0.088 0.000 0.762 173 P CB 0.597 32.320 31.700 0.038 0.000 0.764 174 G N 3.163 112.015 108.800 0.087 0.000 2.184 174 G HA2 -0.324 3.638 3.960 0.002 0.000 0.264 174 G HA3 -0.324 3.638 3.960 0.002 0.000 0.264 174 G C 0.752 175.700 174.900 0.079 0.000 0.975 174 G CA 0.306 45.446 45.100 0.066 0.000 0.642 174 G HN 0.541 nan 8.290 nan 0.000 0.536 175 Q N -0.836 119.048 119.800 0.141 0.000 2.189 175 Q HA 0.388 4.730 4.340 0.002 0.000 0.223 175 Q C 0.576 176.699 176.000 0.206 0.000 0.828 175 Q CA -0.192 55.697 55.803 0.144 0.000 0.967 175 Q CB 0.744 29.600 28.738 0.197 0.000 1.139 175 Q HN 0.487 nan 8.270 nan 0.000 0.497 176 I N 2.115 122.802 120.570 0.196 0.000 2.304 176 I HA 0.172 4.343 4.170 0.002 0.000 0.291 176 I C 0.839 177.024 176.117 0.114 0.000 1.018 176 I CA -0.048 61.360 61.300 0.180 0.000 1.260 176 I CB 0.598 38.688 38.000 0.151 0.000 1.390 176 I HN 0.087 nan 8.210 nan 0.000 0.475 177 T N 1.774 116.394 114.554 0.110 0.000 2.849 177 T HA 0.403 4.755 4.350 0.002 0.000 0.276 177 T C 1.299 176.035 174.700 0.061 0.000 0.971 177 T CA -0.179 61.961 62.100 0.067 0.000 0.949 177 T CB 1.391 70.290 68.868 0.052 0.000 1.093 177 T HN 0.667 nan 8.240 nan 0.000 0.545 178 G N -0.022 108.799 108.800 0.035 0.000 2.776 178 G HA2 -0.029 3.933 3.960 0.002 0.000 0.209 178 G HA3 -0.029 3.933 3.960 0.002 0.000 0.209 178 G C 0.887 175.802 174.900 0.024 0.000 1.145 178 G CA -0.199 44.914 45.100 0.022 0.000 0.791 178 G HN 0.729 nan 8.290 nan 0.000 0.530 179 N N 0.313 119.046 118.700 0.054 0.000 2.279 179 N HA 0.258 5.000 4.740 0.002 0.000 0.226 179 N C -0.154 175.452 175.510 0.160 0.000 1.126 179 N CA 0.207 53.320 53.050 0.106 0.000 0.846 179 N CB 0.579 39.160 38.487 0.156 0.000 1.050 179 N HN 0.296 nan 8.380 nan 0.000 0.502 180 M N 1.030 120.703 119.600 0.121 0.000 2.386 180 M HA 0.491 4.972 4.480 0.002 0.000 0.293 180 M C -0.874 175.476 176.300 0.083 0.000 1.120 180 M CA -0.716 54.657 55.300 0.122 0.000 0.909 180 M CB 2.889 35.575 32.600 0.143 0.000 1.661 180 M HN -0.083 nan 8.290 nan 0.000 0.452 181 I N -1.562 119.059 120.570 0.085 0.000 2.740 181 I HA 0.727 4.898 4.170 0.002 0.000 0.303 181 I C -0.990 175.175 176.117 0.079 0.000 1.044 181 I CA -0.756 60.584 61.300 0.066 0.000 1.064 181 I CB 2.050 40.082 38.000 0.053 0.000 1.249 181 I HN 0.571 nan 8.210 nan 0.000 0.433 182 c N 3.662 122.294 118.600 0.052 0.000 2.350 182 c HA 0.685 5.257 4.570 0.002 0.000 0.348 182 c C 0.238 174.356 174.090 0.046 0.000 1.260 182 c CA -0.307 56.067 56.329 0.075 0.000 1.966 182 c CB 0.926 43.467 42.510 0.051 0.000 2.380 182 c HN 0.564 nan 8.230 nan 0.000 0.535 183 V N 4.313 124.279 119.914 0.086 0.000 2.385 183 V HA 0.354 4.475 4.120 0.002 0.000 0.277 183 V C -0.884 175.166 176.094 -0.073 0.000 1.012 183 V CA -0.181 62.045 62.300 -0.125 0.000 0.832 183 V CB 0.130 31.681 31.823 -0.452 0.000 1.028 183 V HN 0.704 nan 8.190 nan 0.000 0.436 184 F N 3.746 123.718 119.950 0.037 0.000 2.427 184 F HA 0.501 5.030 4.527 0.003 0.000 0.346 184 F C 1.090 176.903 175.800 0.022 0.000 1.120 184 F CA -0.672 57.343 58.000 0.025 0.000 1.033 184 F CB 1.865 40.878 39.000 0.022 0.000 1.126 184 F HN 0.254 nan 8.300 nan 0.000 0.462 185 L N 1.730 123.045 121.223 0.153 0.000 2.395 185 L HA -0.103 4.239 4.340 0.002 0.000 0.218 185 L C 1.386 178.309 176.870 0.087 0.000 1.130 185 L CA 0.751 55.642 54.840 0.085 0.000 0.826 185 L CB -0.403 41.681 42.059 0.041 0.000 0.941 185 L HN 0.660 nan 8.230 nan 0.000 0.451 186 Q N 0.485 120.356 119.800 0.117 0.000 2.444 186 Q HA 0.239 4.580 4.340 0.002 0.000 0.206 186 Q C 0.819 176.857 176.000 0.064 0.000 0.948 186 Q CA 0.536 56.383 55.803 0.074 0.000 0.946 186 Q CB 0.090 28.863 28.738 0.059 0.000 1.027 186 Q HN 0.331 nan 8.270 nan 0.000 0.513 187 G N 1.700 110.559 108.800 0.099 0.000 3.450 187 G HA2 -0.213 3.748 3.960 0.002 0.000 0.668 187 G HA3 -0.213 3.748 3.960 0.002 0.000 0.668 187 G C -1.009 173.916 174.900 0.043 0.000 0.941 187 G CA -0.392 44.755 45.100 0.079 0.000 0.766 187 G HN 0.210 nan 8.290 nan 0.000 0.451 188 K N 0.553 120.973 120.400 0.033 0.000 6.703 188 K HA 0.014 4.335 4.320 0.002 0.000 0.800 188 K C -0.522 176.198 176.600 0.201 0.000 2.378 188 K CA 1.256 57.587 56.287 0.074 0.000 1.724 188 K CB -0.308 32.172 32.500 -0.033 0.000 2.267 188 K HN 1.095 nan 8.250 nan 0.000 0.261 189 D N -0.002 120.483 120.400 0.142 0.000 2.725 189 D HA 0.325 4.967 4.640 0.002 0.000 0.292 189 D C -1.111 175.257 176.300 0.113 0.000 1.288 189 D CA 0.167 54.259 54.000 0.153 0.000 0.784 189 D CB 1.350 42.224 40.800 0.123 0.000 1.308 189 D HN 0.321 nan 8.370 nan 0.000 0.429 190 S N -0.540 115.239 115.700 0.132 0.000 2.713 190 S HA 0.803 5.274 4.470 0.002 0.000 0.283 190 S C -0.035 174.597 174.600 0.054 0.000 1.161 190 S CA -0.508 57.751 58.200 0.097 0.000 0.999 190 S CB 1.585 64.882 63.200 0.162 0.000 1.039 190 S HN 0.690 nan 8.310 nan 0.000 0.548 191 c N -0.171 118.455 118.600 0.044 0.000 3.335 191 c HA 0.573 5.145 4.570 0.002 0.000 0.356 191 c C -1.101 173.036 174.090 0.078 0.000 1.570 191 c CA -0.475 55.874 56.329 0.033 0.000 1.271 191 c CB 0.994 43.494 42.510 -0.017 0.000 1.873 191 c HN 1.016 nan 8.230 nan 0.000 0.439 192 Q N 0.677 120.535 119.800 0.097 0.000 2.304 192 Q HA 0.379 4.720 4.340 0.002 0.000 0.315 192 Q C 1.080 177.241 176.000 0.267 0.000 1.075 192 Q CA 2.281 58.197 55.803 0.188 0.000 0.988 192 Q CB -0.000 28.870 28.738 0.221 0.000 1.146 192 Q HN 1.535 nan 8.270 nan 0.000 0.383 193 G N 2.637 111.627 108.800 0.318 0.000 2.241 193 G HA2 -0.278 3.684 3.960 0.002 0.000 0.244 193 G HA3 -0.278 3.684 3.960 0.002 0.000 0.244 193 G C 0.552 175.678 174.900 0.376 0.000 0.998 193 G CA 0.256 45.600 45.100 0.406 0.000 0.621 193 G HN 0.652 nan 8.290 nan 0.000 0.519 194 D N 1.037 121.582 120.400 0.241 0.000 2.333 194 D HA 0.177 4.818 4.640 0.002 0.000 0.208 194 D C 1.452 177.851 176.300 0.165 0.000 0.984 194 D CA 0.772 54.886 54.000 0.190 0.000 0.873 194 D CB 0.026 40.900 40.800 0.124 0.000 0.935 194 D HN 0.396 nan 8.370 nan 0.000 0.521 195 S N -0.474 115.326 115.700 0.166 0.000 2.561 195 S HA 0.270 4.741 4.470 0.002 0.000 0.294 195 S C 1.611 176.233 174.600 0.038 0.000 1.294 195 S CA 0.805 59.088 58.200 0.138 0.000 1.055 195 S CB 0.896 64.207 63.200 0.186 0.000 0.819 195 S HN 0.471 nan 8.310 nan 0.000 0.503 196 G N 1.786 110.597 108.800 0.018 0.000 2.267 196 G HA2 -0.206 3.755 3.960 0.002 0.000 0.257 196 G HA3 -0.206 3.755 3.960 0.002 0.000 0.257 196 G C 0.438 175.375 174.900 0.061 0.000 0.998 196 G CA 0.075 45.172 45.100 -0.005 0.000 0.620 196 G HN 1.136 nan 8.290 nan 0.000 0.529 197 G N 0.617 109.478 108.800 0.103 0.000 2.580 197 G HA2 0.633 4.594 3.960 0.002 0.000 0.278 197 G HA3 0.633 4.594 3.960 0.002 0.000 0.278 197 G C -2.138 172.844 174.900 0.136 0.000 1.212 197 G CA -0.395 44.780 45.100 0.125 0.000 0.939 197 G HN 0.324 nan 8.290 nan 0.000 0.513 198 P HA 0.330 nan 4.420 nan 0.000 0.284 198 P C -0.783 176.562 177.300 0.075 0.000 1.253 198 P CA -0.412 62.761 63.100 0.121 0.000 0.800 198 P CB 1.860 33.684 31.700 0.208 0.000 0.961 199 V N 3.890 123.808 119.914 0.006 0.000 2.350 199 V HA 0.245 4.366 4.120 0.002 0.000 0.285 199 V C 0.207 176.253 176.094 -0.081 0.000 1.014 199 V CA -0.641 61.607 62.300 -0.087 0.000 0.831 199 V CB 1.798 33.474 31.823 -0.245 0.000 1.000 199 V HN 0.266 nan 8.190 nan 0.000 0.433 200 V N 4.297 124.174 119.914 -0.060 0.000 2.417 200 V HA 0.495 4.617 4.120 0.002 0.000 0.291 200 V C -0.318 175.742 176.094 -0.057 0.000 1.024 200 V CA -0.324 61.924 62.300 -0.086 0.000 0.861 200 V CB 1.729 33.482 31.823 -0.116 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.436 201 c N 4.486 123.048 118.600 -0.062 0.000 2.397 201 c HA 0.484 5.055 4.570 0.002 0.000 0.325 201 c C 0.507 174.576 174.090 -0.035 0.000 1.201 201 c CA -1.234 55.067 56.329 -0.046 0.000 1.377 201 c CB 0.603 43.080 42.510 -0.056 0.000 2.038 201 c HN 0.950 nan 8.230 nan 0.000 0.457 202 N N 1.842 120.530 118.700 -0.021 0.000 2.714 202 N HA -0.195 4.547 4.740 0.002 0.000 0.252 202 N C 1.069 176.567 175.510 -0.021 0.000 1.014 202 N CA 1.857 54.898 53.050 -0.015 0.000 0.735 202 N CB -1.061 37.416 38.487 -0.016 0.000 0.924 202 N HN 1.690 nan 8.380 nan 0.000 0.540 203 G N -1.453 107.331 108.800 -0.027 0.000 2.159 203 G HA2 -0.324 3.638 3.960 0.002 0.000 0.256 203 G HA3 -0.324 3.638 3.960 0.002 0.000 0.256 203 G C 0.030 174.887 174.900 -0.072 0.000 0.977 203 G CA 0.893 45.971 45.100 -0.037 0.000 0.652 203 G HN 0.579 nan 8.290 nan 0.000 0.531 210 Q N 2.570 122.348 119.800 -0.038 0.000 2.378 210 Q HA 0.492 4.833 4.340 0.002 0.000 0.229 210 Q C 0.552 176.562 176.000 0.016 0.000 0.882 210 Q CA 0.776 56.574 55.803 -0.009 0.000 0.936 210 Q CB 1.906 30.623 28.738 -0.034 0.000 1.092 210 Q HN 0.761 nan 8.270 nan 0.000 0.535 211 G N 0.355 109.156 108.800 0.002 0.000 2.619 211 G HA2 0.675 4.637 3.960 0.002 0.000 0.296 211 G HA3 0.675 4.637 3.960 0.002 0.000 0.296 211 G C -1.202 173.770 174.900 0.119 0.000 1.334 211 G CA -0.529 44.609 45.100 0.065 0.000 0.934 211 G HN 0.003 nan 8.290 nan 0.000 0.476 212 I N 0.864 121.550 120.570 0.195 0.000 2.433 212 I HA 0.239 4.410 4.170 0.002 0.000 0.292 212 I C 0.123 176.414 176.117 0.289 0.000 1.001 212 I CA -1.064 60.347 61.300 0.186 0.000 1.119 212 I CB 2.328 40.386 38.000 0.097 0.000 1.289 212 I HN 0.117 nan 8.210 nan 0.000 0.438 213 V N 5.308 125.393 119.914 0.284 0.000 2.475 213 V HA -0.043 4.079 4.120 0.002 0.000 0.292 213 V C 0.791 176.927 176.094 0.070 0.000 1.003 213 V CA 0.794 63.188 62.300 0.156 0.000 1.120 213 V CB 0.548 32.476 31.823 0.175 0.000 0.937 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 4.969 120.623 115.700 -0.078 0.000 3.334 214 S HA 0.356 4.828 4.470 0.002 0.000 0.224 214 S C 0.026 174.736 174.600 0.182 0.000 0.959 214 S CA 0.024 58.325 58.200 0.168 0.000 0.815 214 S CB 0.547 63.873 63.200 0.210 0.000 0.861 214 S HN 0.883 nan 8.310 nan 0.000 0.596 215 W N 0.290 121.461 121.300 -0.215 0.000 2.940 215 W HA 0.665 5.326 4.660 0.002 0.000 0.394 215 W C -0.454 175.939 176.519 -0.210 0.000 1.155 215 W CA -0.417 56.806 57.345 -0.203 0.000 1.165 215 W CB 0.371 29.713 29.460 -0.196 0.000 1.492 215 W HN 0.614 nan 8.180 nan 0.000 0.593 216 G N -0.404 108.466 108.800 0.117 0.000 2.356 216 G HA2 0.404 4.366 3.960 0.002 0.000 0.294 216 G HA3 0.404 4.366 3.960 0.002 0.000 0.294 216 G C -2.821 172.304 174.900 0.374 0.000 1.423 216 G CA -0.908 44.187 45.100 -0.008 0.000 0.806 216 G HN 0.808 nan 8.290 nan 0.000 0.527 220 c N 0.715 119.318 118.600 0.005 0.000 3.290 220 c HA 0.799 5.371 4.570 0.002 0.000 0.206 220 c C -0.147 173.970 174.090 0.045 0.000 1.639 220 c CA -0.467 55.881 56.329 0.031 0.000 1.408 220 c CB -1.380 41.138 42.510 0.014 0.000 2.197 220 c HN 0.626 nan 8.230 nan 0.000 0.508 221 Q N 0.451 120.302 119.800 0.085 0.000 2.898 221 Q HA 0.096 4.438 4.340 0.002 0.000 0.228 221 Q C -1.090 174.957 176.000 0.077 0.000 1.012 221 Q CA -0.586 55.270 55.803 0.089 0.000 0.972 221 Q CB 0.951 29.772 28.738 0.138 0.000 2.038 221 Q HN 0.535 nan 8.270 nan 0.000 0.497 222 K N 2.350 122.784 120.400 0.057 0.000 2.530 222 K HA -0.122 4.200 4.320 0.002 0.000 0.280 222 K C -0.043 176.567 176.600 0.018 0.000 1.004 222 K CA 0.927 57.238 56.287 0.039 0.000 1.071 222 K CB 0.136 32.652 32.500 0.028 0.000 0.876 222 K HN 0.733 nan 8.250 nan 0.000 0.487 223 N N 2.201 120.903 118.700 0.003 0.000 2.753 223 N HA -0.149 4.592 4.740 0.002 0.000 0.251 223 N C -1.167 174.274 175.510 -0.115 0.000 1.097 223 N CA 1.006 54.027 53.050 -0.047 0.000 0.786 223 N CB -0.348 38.100 38.487 -0.065 0.000 1.137 223 N HN 0.593 nan 8.380 nan 0.000 0.566 224 K N 0.090 120.463 120.400 -0.045 0.000 2.954 224 K HA 0.294 4.615 4.320 0.002 0.000 0.171 224 K C -2.399 174.272 176.600 0.119 0.000 1.079 224 K CA -1.138 55.117 56.287 -0.053 0.000 0.908 224 K CB 1.742 34.296 32.500 0.089 0.000 1.142 224 K HN 0.125 nan 8.250 nan 0.000 0.613 225 P HA 0.010 nan 4.420 nan 0.000 0.270 225 P C 0.511 177.884 177.300 0.123 0.000 1.223 225 P CA -0.053 63.126 63.100 0.133 0.000 0.785 225 P CB 0.746 32.504 31.700 0.098 0.000 0.923 226 G N 0.363 109.212 108.800 0.082 0.000 2.491 226 G HA2 0.374 4.335 3.960 0.002 0.000 0.238 226 G HA3 0.374 4.335 3.960 0.002 0.000 0.238 226 G C -0.507 174.215 174.900 -0.295 0.000 1.277 226 G CA -0.356 44.662 45.100 -0.135 0.000 0.851 226 G HN 0.361 nan 8.290 nan 0.000 0.573 227 V N 1.934 121.371 119.914 -0.796 0.000 2.459 227 V HA 0.479 4.601 4.120 0.002 0.000 0.295 227 V C -0.951 174.641 176.094 -0.837 0.000 1.029 227 V CA -0.666 61.134 62.300 -0.833 0.000 0.874 227 V CB 1.070 31.941 31.823 -1.586 0.000 0.985 227 V HN 0.628 nan 8.190 nan 0.000 0.438 228 Y N 0.662 120.848 120.300 -0.190 0.000 2.462 228 Y HA 0.486 5.037 4.550 0.002 0.000 0.346 228 Y C 0.792 176.702 175.900 0.017 0.000 0.976 228 Y CA -0.850 57.219 58.100 -0.052 0.000 1.044 228 Y CB 1.915 40.353 38.460 -0.037 0.000 1.230 228 Y HN 0.574 nan 8.280 nan 0.000 0.455 229 T N 2.565 117.226 114.554 0.177 0.000 2.928 229 T HA 0.040 4.391 4.350 0.002 0.000 0.305 229 T C 0.033 174.843 174.700 0.183 0.000 1.035 229 T CA -0.374 61.818 62.100 0.152 0.000 1.145 229 T CB 0.192 69.088 68.868 0.047 0.000 0.963 229 T HN 0.412 nan 8.240 nan 0.000 0.545 230 K N 3.586 124.129 120.400 0.237 0.000 2.206 230 K HA 0.258 4.580 4.320 0.002 0.000 0.268 230 K C 0.858 177.626 176.600 0.281 0.000 1.111 230 K CA -0.358 56.050 56.287 0.203 0.000 0.955 230 K CB -0.047 32.541 32.500 0.147 0.000 1.406 230 K HN 0.380 nan 8.250 nan 0.000 0.427 231 V N 3.282 123.328 119.914 0.220 0.000 2.594 231 V HA -0.286 3.835 4.120 0.002 0.000 0.253 231 V C 2.186 178.424 176.094 0.240 0.000 1.069 231 V CA 1.645 64.107 62.300 0.270 0.000 1.082 231 V CB -0.906 31.006 31.823 0.148 0.000 0.680 231 V HN 0.999 nan 8.190 nan 0.000 0.469 232 c N 0.078 118.755 118.600 0.130 0.000 2.449 232 c HA -0.018 4.553 4.570 0.002 0.000 0.283 232 c C 2.155 176.259 174.090 0.022 0.000 1.453 232 c CA 0.295 56.665 56.329 0.069 0.000 1.779 232 c CB -1.667 40.862 42.510 0.032 0.000 1.779 232 c HN 0.559 nan 8.230 nan 0.000 0.546 233 N N 0.078 118.754 118.700 -0.041 0.000 2.494 233 N HA 0.043 4.785 4.740 0.002 0.000 0.182 233 N C 0.587 175.875 175.510 -0.370 0.000 1.076 233 N CA 0.930 53.818 53.050 -0.270 0.000 0.908 233 N CB -0.362 37.828 38.487 -0.496 0.000 0.967 233 N HN 0.758 nan 8.380 nan 0.000 0.449 234 Y N -1.029 119.333 120.300 0.102 0.000 2.531 234 Y HA 0.262 4.814 4.550 0.003 0.000 0.249 234 Y C 1.717 177.743 175.900 0.211 0.000 1.168 234 Y CA -0.274 57.943 58.100 0.194 0.000 1.226 234 Y CB 0.317 38.914 38.460 0.229 0.000 1.177 234 Y HN -0.197 nan 8.280 nan 0.000 0.527 235 V N 0.163 120.202 119.914 0.209 0.000 2.407 235 V HA -0.315 3.806 4.120 0.002 0.000 0.248 235 V C 1.800 177.955 176.094 0.103 0.000 1.055 235 V CA 2.207 64.587 62.300 0.133 0.000 1.049 235 V CB -0.478 31.386 31.823 0.069 0.000 0.662 235 V HN 0.549 nan 8.190 nan 0.000 0.455 236 N N -1.246 117.518 118.700 0.107 0.000 2.084 236 N HA -0.264 4.477 4.740 0.002 0.000 0.190 236 N C 1.717 177.292 175.510 0.108 0.000 1.030 236 N CA 1.706 54.805 53.050 0.081 0.000 0.849 236 N CB -0.245 38.291 38.487 0.080 0.000 1.012 236 N HN 0.633 nan 8.380 nan 0.000 0.423 237 W N 2.280 123.614 121.300 0.055 0.000 2.335 237 W HA -0.098 4.564 4.660 0.002 0.000 0.311 237 W C 1.813 178.337 176.519 0.007 0.000 1.213 237 W CA 1.195 58.579 57.345 0.065 0.000 1.274 237 W CB -0.423 29.163 29.460 0.210 0.000 1.148 237 W HN -0.004 nan 8.180 nan 0.000 0.498 238 I N 0.184 120.707 120.570 -0.079 0.000 2.163 238 I HA -0.365 3.807 4.170 0.002 0.000 0.243 238 I C 2.531 178.400 176.117 -0.413 0.000 1.085 238 I CA 1.948 63.047 61.300 -0.334 0.000 1.347 238 I CB -0.809 37.154 38.000 -0.063 0.000 1.044 238 I HN 0.069 nan 8.210 nan 0.000 0.408 239 Q N 0.932 120.591 119.800 -0.236 0.000 2.046 239 Q HA -0.228 4.113 4.340 0.002 0.000 0.200 239 Q C 2.138 177.975 176.000 -0.271 0.000 0.975 239 Q CA 1.769 57.434 55.803 -0.230 0.000 0.836 239 Q CB -0.209 28.457 28.738 -0.120 0.000 0.896 239 Q HN 0.458 nan 8.270 nan 0.000 0.428 240 Q N -1.165 118.487 119.800 -0.247 0.000 2.124 240 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 240 Q C 1.947 177.747 176.000 -0.333 0.000 0.977 240 Q CA 1.867 57.533 55.803 -0.228 0.000 0.850 240 Q CB -0.024 28.619 28.738 -0.158 0.000 0.901 240 Q HN 0.396 nan 8.270 nan 0.000 0.429 241 T N 0.831 115.052 114.554 -0.554 0.000 2.777 241 T HA -0.061 4.290 4.350 0.002 0.000 0.266 241 T C 1.814 176.133 174.700 -0.636 0.000 1.040 241 T CA 0.841 62.562 62.100 -0.632 0.000 1.141 241 T CB -0.111 68.150 68.868 -1.011 0.000 0.868 241 T HN 0.197 nan 8.240 nan 0.000 0.444 242 I N 1.373 121.455 120.570 -0.813 0.000 2.286 242 I HA -0.159 4.012 4.170 0.002 0.000 0.248 242 I C 2.840 178.749 176.117 -0.347 0.000 1.115 242 I CA 1.045 61.803 61.300 -0.903 0.000 1.392 242 I CB -0.382 37.053 38.000 -0.940 0.000 1.065 242 I HN 0.189 nan 8.210 nan 0.000 0.418 243 A N 0.440 123.104 122.820 -0.260 0.000 2.015 243 A HA 0.019 4.341 4.320 0.002 0.000 0.219 243 A C 2.352 179.892 177.584 -0.072 0.000 1.163 243 A CA 1.524 53.487 52.037 -0.124 0.000 0.646 243 A CB -0.497 18.437 19.000 -0.110 0.000 0.806 243 A HN 0.419 nan 8.150 nan 0.000 0.448 244 A N -1.134 121.631 122.820 -0.092 0.000 2.218 244 A HA 0.308 4.630 4.320 0.002 0.000 0.209 244 A C 0.661 178.256 177.584 0.019 0.000 1.168 244 A CA 0.366 52.379 52.037 -0.040 0.000 0.804 244 A CB -0.159 18.804 19.000 -0.061 0.000 0.834 244 A HN 0.602 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.681 38.487 0.324 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667