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 1mct_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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 17 V N 6.106 126.023 119.914 0.006 0.000 2.439 17 V HA 0.367 nan 4.120 nan 0.000 0.282 17 V C 0.349 176.450 176.094 0.012 0.000 1.039 17 V CA -1.362 60.939 62.300 0.001 0.000 0.913 17 V CB 0.458 32.290 31.823 0.015 0.000 0.983 17 V HN 1.002 9.211 8.190 0.032 0.000 0.460 18 G N 6.581 115.380 108.800 -0.002 0.000 2.153 18 G HA2 -0.352 nan 3.960 nan 0.000 0.252 18 G HA3 -0.352 nan 3.960 nan 0.000 0.252 18 G C -0.790 174.126 174.900 0.026 0.000 0.994 18 G CA 0.427 45.527 45.100 0.000 0.000 0.698 18 G HN 0.672 8.955 8.290 -0.011 0.000 0.521 19 G N -1.245 107.566 108.800 0.017 0.000 2.641 19 G HA2 0.474 nan 3.960 nan 0.000 0.239 19 G HA3 0.474 nan 3.960 nan 0.000 0.239 19 G C -1.873 173.074 174.900 0.079 0.000 1.402 19 G CA -1.662 43.453 45.100 0.025 0.000 1.046 19 G HN -0.510 7.732 8.290 -0.009 0.043 0.565 20 Y N -6.593 113.689 120.300 -0.030 0.000 2.581 20 Y HA 0.372 nan 4.550 nan 0.000 0.345 20 Y C -1.254 174.618 175.900 -0.047 0.000 1.036 20 Y CA -2.343 55.738 58.100 -0.032 0.000 1.042 20 Y CB 0.874 39.321 38.460 -0.021 0.000 1.289 20 Y HN 0.281 8.260 8.280 -0.502 0.000 0.471 21 T N 3.943 118.516 114.554 0.030 0.000 2.817 21 T HA -0.086 nan 4.350 nan 0.000 0.295 21 T C 0.050 174.756 174.700 0.009 0.000 0.958 21 T CA 0.969 63.038 62.100 -0.050 0.000 1.157 21 T CB -1.059 67.807 68.868 -0.004 0.000 0.898 21 T HN 0.111 8.424 8.240 0.123 0.000 0.536 22 c N 6.957 125.482 118.600 -0.125 0.000 2.679 22 c HA -0.117 nan 4.570 nan 0.000 0.417 22 c C -0.237 173.958 174.090 0.174 0.000 1.302 22 c CA 0.123 56.445 56.329 -0.012 0.000 1.973 22 c CB 0.250 42.705 42.510 -0.093 0.000 2.715 22 c HN 0.235 8.322 8.230 -0.240 0.000 0.628 23 A N 2.949 125.874 122.820 0.176 0.000 2.406 23 A HA -0.007 nan 4.320 nan 0.000 0.243 23 A C -0.092 177.549 177.584 0.095 0.000 1.082 23 A CA -0.174 51.950 52.037 0.145 0.000 0.786 23 A CB 0.871 19.923 19.000 0.087 0.000 1.029 23 A HN 0.241 8.499 8.150 0.181 0.000 0.495 24 A N -0.675 122.118 122.820 -0.045 0.000 2.445 24 A HA -0.050 nan 4.320 nan 0.000 0.242 24 A C 0.411 177.901 177.584 -0.158 0.000 1.075 24 A CA 0.713 52.540 52.037 -0.350 0.000 0.777 24 A CB 0.144 18.963 19.000 -0.300 0.000 1.013 24 A HN 0.323 8.494 8.150 0.034 0.000 0.493 25 N N -2.360 116.227 118.700 -0.188 0.000 2.967 25 N HA -0.311 nan 4.740 nan 0.000 0.212 25 N C -0.602 174.867 175.510 -0.068 0.000 0.884 25 N CA 1.511 54.503 53.050 -0.097 0.000 1.030 25 N CB -0.393 38.062 38.487 -0.054 0.000 1.018 25 N HN 0.535 8.736 8.380 -0.299 0.000 0.596 26 S N -0.305 115.359 115.700 -0.060 0.000 2.632 26 S HA 0.046 nan 4.470 nan 0.000 0.267 26 S C 0.161 174.684 174.600 -0.129 0.000 1.276 26 S CA 0.567 58.738 58.200 -0.049 0.000 0.998 26 S CB 0.947 64.145 63.200 -0.004 0.000 0.953 26 S HN -0.380 7.704 8.310 -0.068 0.185 0.547 27 I N -3.130 117.308 120.570 -0.220 0.000 6.992 27 I HA -0.254 nan 4.170 nan 0.000 0.126 27 I C -0.980 174.807 176.117 -0.551 0.000 1.809 27 I CA -0.639 60.297 61.300 -0.608 0.000 2.121 27 I CB -2.457 35.232 38.000 -0.518 0.000 3.531 27 I HN 0.607 8.744 8.210 -0.121 0.000 0.194 28 P HA -0.133 nan 4.420 nan 0.000 0.226 28 P C 0.834 178.102 177.300 -0.054 0.000 1.153 28 P CA 1.940 64.974 63.100 -0.110 0.000 0.777 28 P CB -0.288 31.414 31.700 0.004 0.000 0.794 29 Y N -5.640 114.687 120.300 0.045 0.000 2.523 29 Y HA 0.129 nan 4.550 nan 0.000 0.279 29 Y C -0.587 175.353 175.900 0.066 0.000 1.139 29 Y CA -2.675 55.457 58.100 0.053 0.000 1.296 29 Y CB -1.556 36.929 38.460 0.040 0.000 1.045 29 Y HN -0.371 7.448 8.280 -0.678 0.055 0.538 30 Q N 1.612 121.303 119.800 -0.182 0.000 2.311 30 Q HA -0.017 nan 4.340 nan 0.000 0.272 30 Q C -1.202 174.886 176.000 0.145 0.000 1.012 30 Q CA 0.885 56.678 55.803 -0.017 0.000 0.891 30 Q CB 0.393 29.030 28.738 -0.167 0.000 1.201 30 Q HN -0.631 7.203 8.270 -0.462 0.160 0.391 31 V N 0.030 120.066 119.914 0.203 0.000 3.074 31 V HA 0.884 nan 4.120 nan 0.000 0.314 31 V C -1.910 174.353 176.094 0.281 0.000 1.117 31 V CA -3.480 58.947 62.300 0.212 0.000 1.014 31 V CB 3.339 35.233 31.823 0.119 0.000 1.057 31 V HN 0.112 8.416 8.190 0.190 0.000 0.438 32 S N -0.228 115.567 115.700 0.158 0.000 2.451 32 S HA 0.647 nan 4.470 nan 0.000 0.301 32 S C -1.161 173.368 174.600 -0.118 0.000 1.116 32 S CA -2.215 56.025 58.200 0.067 0.000 1.093 32 S CB 1.470 64.547 63.200 -0.206 0.000 1.017 32 S HN 0.271 8.632 8.310 0.085 0.000 0.482 33 L N 6.271 127.314 121.223 -0.300 0.000 2.275 33 L HA 0.619 nan 4.340 nan 0.000 0.288 33 L C -1.855 174.716 176.870 -0.498 0.000 1.046 33 L CA -0.790 53.785 54.840 -0.441 0.000 0.805 33 L CB 0.654 42.301 42.059 -0.687 0.000 1.193 33 L HN 0.811 8.827 8.230 -0.356 0.000 0.426 38 G N 2.299 111.074 108.800 -0.042 0.000 2.358 38 G HA2 -0.282 nan 3.960 nan 0.000 0.224 38 G HA3 -0.282 nan 3.960 nan 0.000 0.224 38 G C -1.022 173.855 174.900 -0.039 0.000 1.073 38 G CA 0.097 45.168 45.100 -0.048 0.000 0.635 38 G HN 0.090 8.593 8.290 -0.046 -0.241 0.509 39 S N -0.088 115.606 115.700 -0.010 0.000 2.588 39 S HA 0.340 nan 4.470 nan 0.000 0.275 39 S C -1.733 172.901 174.600 0.056 0.000 1.130 39 S CA -0.966 57.234 58.200 -0.000 0.000 0.855 39 S CB 3.018 66.213 63.200 -0.008 0.000 1.116 39 S HN -0.598 7.637 8.310 0.015 0.084 0.472 40 H N 3.458 122.480 119.070 -0.081 0.000 3.034 40 H HA -0.197 nan 4.556 nan 0.000 0.324 40 H C -0.417 174.925 175.328 0.022 0.000 1.015 40 H CA 1.088 57.064 56.048 -0.120 0.000 1.429 40 H CB -0.144 29.483 29.762 -0.225 0.000 1.429 40 H HN 0.418 8.728 8.280 0.050 0.000 0.585 41 F N 2.926 122.466 119.950 -0.682 0.000 2.876 41 F HA 0.335 nan 4.527 nan 0.000 0.344 41 F C -1.940 173.608 175.800 -0.419 0.000 1.029 41 F CA -0.325 57.421 58.000 -0.423 0.000 1.154 41 F CB 1.282 40.157 39.000 -0.208 0.000 1.040 41 F HN -0.073 7.601 8.300 -1.043 0.000 0.576 42 c N -1.408 116.472 118.600 -1.200 0.000 3.285 42 c HA 0.431 nan 4.570 nan 0.000 0.325 42 c C -1.212 172.636 174.090 -0.404 0.000 1.304 42 c CA -0.286 55.673 56.329 -0.617 0.000 1.319 42 c CB 4.402 46.573 42.510 -0.566 0.000 1.640 42 c HN -0.773 6.485 8.230 -1.620 0.000 0.477 43 G N -0.455 108.327 108.800 -0.031 0.000 2.642 43 G HA2 0.776 nan 3.960 nan 0.000 0.291 43 G HA3 0.776 nan 3.960 nan 0.000 0.291 43 G C -2.367 172.553 174.900 0.033 0.000 1.345 43 G CA -1.593 43.584 45.100 0.127 0.000 1.043 43 G HN 0.745 9.033 8.290 -0.002 0.000 0.528 44 G N -4.180 104.677 108.800 0.096 0.000 2.495 44 G HA2 0.377 nan 3.960 nan 0.000 0.294 44 G HA3 0.377 nan 3.960 nan 0.000 0.294 44 G C -2.689 172.295 174.900 0.140 0.000 1.397 44 G CA 0.313 45.464 45.100 0.086 0.000 0.790 44 G HN -0.655 7.727 8.290 0.152 0.000 0.486 45 S N -1.049 114.738 115.700 0.146 0.000 2.557 45 S HA 0.710 nan 4.470 nan 0.000 0.291 45 S C -1.863 172.839 174.600 0.169 0.000 1.116 45 S CA -0.882 57.436 58.200 0.197 0.000 0.992 45 S CB 3.196 66.495 63.200 0.165 0.000 1.028 45 S HN 0.275 8.657 8.310 0.121 0.000 0.484 46 L N 5.547 126.886 121.223 0.194 0.000 2.313 46 L HA 0.426 nan 4.340 nan 0.000 0.282 46 L C -0.816 176.137 176.870 0.139 0.000 1.092 46 L CA -0.213 54.724 54.840 0.162 0.000 0.831 46 L CB 0.881 43.034 42.059 0.157 0.000 1.159 46 L HN 0.536 8.809 8.230 0.251 0.108 0.442 47 I N 2.343 122.991 120.570 0.129 0.000 4.070 47 I HA 0.240 nan 4.170 nan 0.000 0.328 47 I C -0.761 175.409 176.117 0.088 0.000 1.298 47 I CA 0.066 61.417 61.300 0.085 0.000 1.173 47 I CB 0.599 38.633 38.000 0.058 0.000 1.051 47 I HN 0.379 8.685 8.210 0.159 0.000 0.409 48 N N -1.312 117.468 118.700 0.135 0.000 3.106 48 N HA 0.084 nan 4.740 nan 0.000 0.253 48 N C -0.388 175.207 175.510 0.142 0.000 1.506 48 N CA -0.618 52.508 53.050 0.127 0.000 0.876 48 N CB 1.177 39.744 38.487 0.132 0.000 1.452 48 N HN -0.845 7.638 8.380 0.171 0.000 0.542 49 S N -3.104 112.665 115.700 0.116 0.000 2.474 49 S HA -0.281 nan 4.470 nan 0.000 0.235 49 S C 0.848 175.489 174.600 0.069 0.000 0.997 49 S CA 2.826 61.077 58.200 0.085 0.000 0.949 49 S CB -0.148 63.089 63.200 0.062 0.000 0.766 49 S HN 0.379 8.755 8.310 0.110 0.000 0.517 50 Q N -1.247 118.614 119.800 0.102 0.000 2.214 50 Q HA 0.240 nan 4.340 nan 0.000 0.229 50 Q C -1.124 174.763 176.000 -0.189 0.000 0.835 50 Q CA 0.179 55.947 55.803 -0.059 0.000 0.953 50 Q CB 2.527 31.187 28.738 -0.129 0.000 1.131 50 Q HN 0.156 8.860 8.270 0.202 -0.312 0.501 51 W N -2.524 118.781 121.300 0.009 0.000 2.819 51 W HA 0.401 nan 4.660 nan 0.000 0.337 51 W C -1.912 174.618 176.519 0.019 0.000 1.077 51 W CA -0.605 56.743 57.345 0.005 0.000 1.226 51 W CB 3.217 32.669 29.460 -0.014 0.000 1.419 51 W HN -0.605 7.862 8.180 0.314 -0.098 0.502 52 V N 2.670 122.751 119.914 0.278 0.000 2.628 52 V HA 0.762 nan 4.120 nan 0.000 0.306 52 V C -2.273 173.935 176.094 0.190 0.000 1.045 52 V CA -1.509 60.901 62.300 0.183 0.000 0.905 52 V CB 3.162 35.050 31.823 0.108 0.000 0.997 52 V HN 0.916 9.280 8.190 0.290 0.000 0.436 53 V N 6.729 126.731 119.914 0.147 0.000 2.547 53 V HA 0.872 nan 4.120 nan 0.000 0.299 53 V C -2.589 173.561 176.094 0.093 0.000 1.040 53 V CA -2.625 59.753 62.300 0.130 0.000 0.913 53 V CB 2.636 34.528 31.823 0.114 0.000 0.992 53 V HN 0.469 8.741 8.190 0.136 0.000 0.449 54 S N 6.169 121.910 115.700 0.068 0.000 2.880 54 S HA 0.453 nan 4.470 nan 0.000 0.308 54 S C -2.338 172.245 174.600 -0.028 0.000 1.195 54 S CA -2.008 56.202 58.200 0.016 0.000 0.866 54 S CB 2.345 65.538 63.200 -0.012 0.000 1.254 54 S HN 0.795 9.156 8.310 0.085 0.000 0.571 55 A N -0.756 121.999 122.820 -0.109 0.000 2.310 55 A HA 0.467 nan 4.320 nan 0.000 0.299 55 A C 0.185 177.600 177.584 -0.283 0.000 1.147 55 A CA -1.293 50.627 52.037 -0.194 0.000 0.818 55 A CB 0.989 19.799 19.000 -0.318 0.000 1.096 55 A HN 0.409 8.482 8.150 -0.128 0.000 0.495 56 A N 4.711 127.296 122.820 -0.393 0.000 2.015 56 A HA -0.198 nan 4.320 nan 0.000 0.219 56 A C 1.389 178.610 177.584 -0.604 0.000 1.163 56 A CA 2.877 54.544 52.037 -0.617 0.000 0.646 56 A CB -0.343 17.944 19.000 -1.188 0.000 0.806 56 A HN 0.609 8.604 8.150 -0.362 -0.062 0.448 57 H N -4.348 114.494 119.070 -0.380 0.000 2.559 57 H HA -0.039 nan 4.556 nan 0.000 0.273 57 H C 0.426 175.811 175.328 0.094 0.000 1.000 57 H CA 1.409 57.454 56.048 -0.005 0.000 1.195 57 H CB -0.790 29.087 29.762 0.191 0.000 1.368 57 H HN 0.094 8.501 8.280 -0.305 -0.310 0.592 58 c N -0.712 117.755 118.600 -0.221 0.000 2.613 58 c HA -0.002 nan 4.570 nan 0.000 0.273 58 c C -0.445 173.766 174.090 0.201 0.000 1.304 58 c CA 0.396 56.759 56.329 0.057 0.000 1.702 58 c CB -2.079 40.402 42.510 -0.048 0.000 1.792 58 c HN -0.354 7.481 8.230 -0.367 0.175 0.588 59 Y N 1.597 121.901 120.300 0.008 0.000 2.620 59 Y HA -0.276 nan 4.550 nan 0.000 0.330 59 Y C -1.332 174.574 175.900 0.010 0.000 1.186 59 Y CA 1.604 59.715 58.100 0.017 0.000 1.467 59 Y CB 0.407 38.862 38.460 -0.009 0.000 1.262 59 Y HN -0.649 7.652 8.280 0.177 0.086 0.550 60 K N 7.412 127.436 120.400 -0.626 0.000 2.508 60 K HA 0.313 nan 4.320 nan 0.000 0.260 60 K C -1.603 174.545 176.600 -0.752 0.000 0.949 60 K CA -1.526 54.433 56.287 -0.546 0.000 0.834 60 K CB 2.867 35.123 32.500 -0.407 0.000 1.365 60 K HN -0.145 7.701 8.250 -0.673 0.000 0.437 61 S N 0.073 115.500 115.700 -0.455 0.000 2.489 61 S HA -0.161 nan 4.470 nan 0.000 0.228 61 S C 0.103 174.579 174.600 -0.206 0.000 0.995 61 S CA 1.759 59.775 58.200 -0.307 0.000 0.934 61 S CB 0.673 63.808 63.200 -0.109 0.000 0.771 61 S HN 0.333 8.460 8.310 -0.304 0.000 0.522 62 R N 0.230 120.617 120.500 -0.189 0.000 2.502 62 R HA 0.212 nan 4.340 nan 0.000 0.300 62 R C -1.867 174.371 176.300 -0.104 0.000 0.984 62 R CA -0.578 55.450 56.100 -0.121 0.000 0.882 62 R CB 1.949 32.192 30.300 -0.095 0.000 1.180 62 R HN -0.488 7.613 8.270 -0.224 0.035 0.444 63 I N 2.871 123.401 120.570 -0.066 0.000 2.569 63 I HA 0.097 nan 4.170 nan 0.000 0.290 63 I C -2.107 173.992 176.117 -0.030 0.000 1.088 63 I CA -0.796 60.500 61.300 -0.006 0.000 1.047 63 I CB 3.851 41.861 38.000 0.017 0.000 1.237 63 I HN 0.302 8.468 8.210 -0.073 0.000 0.421 64 Q N 6.592 126.370 119.800 -0.037 0.000 2.290 64 Q HA 0.604 nan 4.340 nan 0.000 0.259 64 Q C -1.776 174.162 176.000 -0.104 0.000 0.941 64 Q CA -1.441 54.317 55.803 -0.075 0.000 0.912 64 Q CB 2.762 31.430 28.738 -0.117 0.000 1.244 64 Q HN 0.441 8.702 8.270 -0.015 0.000 0.441 65 V N 7.626 127.495 119.914 -0.074 0.000 2.407 65 V HA 0.478 nan 4.120 nan 0.000 0.278 65 V C -1.442 174.620 176.094 -0.054 0.000 1.037 65 V CA -0.601 61.661 62.300 -0.063 0.000 0.900 65 V CB 0.611 32.422 31.823 -0.021 0.000 0.983 65 V HN 0.945 9.006 8.190 -0.046 0.102 0.459 66 R N 5.797 126.246 120.500 -0.085 0.000 2.310 66 R HA 0.830 nan 4.340 nan 0.000 0.324 66 R C -1.212 175.143 176.300 0.092 0.000 0.955 66 R CA -1.206 54.878 56.100 -0.027 0.000 0.830 66 R CB 1.425 31.550 30.300 -0.293 0.000 1.154 66 R HN 0.761 8.971 8.270 -0.099 0.000 0.458 70 E N -0.478 119.862 120.200 0.232 0.000 2.301 70 E HA 0.109 nan 4.350 nan 0.000 0.275 70 E C -1.457 175.423 176.600 0.467 0.000 1.030 70 E CA 0.115 56.688 56.400 0.289 0.000 0.852 70 E CB 1.342 31.153 29.700 0.185 0.000 1.060 70 E HN -0.597 7.882 8.360 0.247 0.029 0.401 71 H N 3.175 122.417 119.070 0.288 0.000 1.955 71 H HA 0.170 nan 4.556 nan 0.000 0.196 71 H C -0.785 174.763 175.328 0.366 0.000 0.891 71 H CA 1.424 57.649 56.048 0.294 0.000 1.001 71 H CB 3.482 33.327 29.762 0.138 0.000 1.195 71 H HN 0.001 8.698 8.280 0.348 -0.208 0.384 72 N N 1.062 119.911 118.700 0.248 0.000 2.462 72 N HA 0.152 nan 4.740 nan 0.000 0.242 72 N C 1.696 177.230 175.510 0.041 0.000 1.010 72 N CA -1.398 51.725 53.050 0.121 0.000 0.939 72 N CB 0.153 38.694 38.487 0.090 0.000 1.127 72 N HN -0.543 8.491 8.380 0.291 -0.479 0.509 73 I N 0.219 120.716 120.570 -0.122 0.000 2.916 73 I HA -0.238 nan 4.170 nan 0.000 0.267 73 I C 0.039 176.054 176.117 -0.172 0.000 1.263 73 I CA 2.212 63.303 61.300 -0.348 0.000 1.471 73 I CB -0.472 37.041 38.000 -0.812 0.000 1.089 73 I HN 0.432 8.606 8.210 -0.059 0.000 0.468 74 D N -1.934 118.419 120.400 -0.078 0.000 2.360 74 D HA 0.091 nan 4.640 nan 0.000 0.210 74 D C -0.088 176.212 176.300 -0.000 0.000 1.047 74 D CA 1.358 55.336 54.000 -0.037 0.000 0.854 74 D CB 1.498 42.288 40.800 -0.018 0.000 0.936 74 D HN -0.249 8.334 8.370 -0.050 -0.243 0.514 75 V N -0.028 119.897 119.914 0.017 0.000 2.588 75 V HA 0.164 nan 4.120 nan 0.000 0.304 75 V C -1.134 174.987 176.094 0.045 0.000 1.042 75 V CA -1.269 61.051 62.300 0.032 0.000 0.877 75 V CB 2.955 34.801 31.823 0.038 0.000 0.996 75 V HN -0.722 7.502 8.190 0.014 -0.026 0.425 76 L N 5.769 127.014 121.223 0.038 0.000 2.342 76 L HA -0.052 nan 4.340 nan 0.000 0.285 76 L C 0.078 176.956 176.870 0.014 0.000 1.095 76 L CA 0.707 55.561 54.840 0.023 0.000 0.843 76 L CB -0.368 41.684 42.059 -0.011 0.000 1.201 76 L HN 0.353 8.601 8.230 0.030 0.000 0.445 77 E N 4.970 125.186 120.200 0.026 0.000 2.442 77 E HA 0.006 nan 4.350 nan 0.000 0.195 77 E C 0.810 177.412 176.600 0.003 0.000 1.030 77 E CA 0.224 56.641 56.400 0.029 0.000 0.869 77 E CB 0.424 30.162 29.700 0.063 0.000 0.857 77 E HN 0.567 9.363 8.360 0.042 -0.411 0.505 78 G N -1.756 107.031 108.800 -0.023 0.000 2.157 78 G HA2 -0.371 nan 3.960 nan 0.000 0.239 78 G HA3 -0.371 nan 3.960 nan 0.000 0.239 78 G C -0.054 174.823 174.900 -0.038 0.000 0.982 78 G CA 0.669 45.744 45.100 -0.042 0.000 0.650 78 G HN 0.164 8.659 8.290 -0.030 -0.223 0.527 79 N N -1.097 117.590 118.700 -0.020 0.000 2.184 79 N HA 0.073 nan 4.740 nan 0.000 0.206 79 N C -0.662 174.844 175.510 -0.008 0.000 1.151 79 N CA -0.358 52.686 53.050 -0.010 0.000 0.878 79 N CB 1.004 39.496 38.487 0.009 0.000 1.014 79 N HN 0.287 8.663 8.380 -0.006 0.000 0.512 80 E N -0.453 119.727 120.200 -0.033 0.000 2.383 80 E HA 0.054 nan 4.350 nan 0.000 0.264 80 E C -0.745 175.804 176.600 -0.085 0.000 1.050 80 E CA 0.242 56.632 56.400 -0.017 0.000 0.896 80 E CB 0.220 29.890 29.700 -0.049 0.000 0.982 80 E HN -0.413 7.855 8.360 -0.058 0.058 0.424 81 Q N 3.151 122.980 119.800 0.047 0.000 2.325 81 Q HA 0.330 nan 4.340 nan 0.000 0.270 81 Q C -1.443 174.726 176.000 0.283 0.000 1.020 81 Q CA -1.307 54.527 55.803 0.051 0.000 0.785 81 Q CB 3.058 31.832 28.738 0.059 0.000 1.259 81 Q HN 0.355 8.606 8.270 0.143 0.105 0.452 82 F N 2.946 122.888 119.950 -0.014 0.000 2.388 82 F HA 0.633 nan 4.527 nan 0.000 0.358 82 F C -0.338 175.449 175.800 -0.022 0.000 1.122 82 F CA -2.958 55.030 58.000 -0.020 0.000 1.056 82 F CB 0.477 39.463 39.000 -0.023 0.000 1.155 82 F HN 0.301 8.645 8.300 0.073 0.000 0.461 83 I N 4.684 125.337 120.570 0.139 0.000 2.533 83 I HA 0.100 nan 4.170 nan 0.000 0.290 83 I C -1.502 174.623 176.117 0.013 0.000 1.056 83 I CA -1.278 60.056 61.300 0.057 0.000 1.057 83 I CB 3.621 41.638 38.000 0.028 0.000 1.240 83 I HN 0.920 9.199 8.210 0.116 0.000 0.423 84 N N 6.222 124.921 118.700 -0.001 0.000 2.518 84 N HA 0.154 nan 4.740 nan 0.000 0.266 84 N C -1.224 174.256 175.510 -0.050 0.000 1.196 84 N CA 0.673 53.708 53.050 -0.026 0.000 0.947 84 N CB 0.848 39.321 38.487 -0.024 0.000 1.098 84 N HN 0.487 8.870 8.380 0.006 0.000 0.450 85 A N 2.909 125.695 122.820 -0.057 0.000 2.454 85 A HA 0.183 nan 4.320 nan 0.000 0.260 85 A C -1.061 176.474 177.584 -0.082 0.000 1.106 85 A CA 0.133 52.124 52.037 -0.076 0.000 0.780 85 A CB 0.129 19.093 19.000 -0.061 0.000 1.044 85 A HN 0.117 8.237 8.150 -0.049 0.000 0.498 86 A N 5.345 128.097 122.820 -0.114 0.000 1.887 86 A HA 0.139 nan 4.320 nan 0.000 0.210 86 A C 0.127 177.660 177.584 -0.086 0.000 1.221 86 A CA 1.062 53.038 52.037 -0.101 0.000 0.635 86 A CB 1.149 20.072 19.000 -0.128 0.000 0.881 86 A HN 0.712 8.769 8.150 -0.155 0.000 0.456 87 K N -1.987 118.336 120.400 -0.128 0.000 2.164 87 K HA 0.261 nan 4.320 nan 0.000 0.258 87 K C -1.673 174.930 176.600 0.005 0.000 0.951 87 K CA -1.013 55.242 56.287 -0.054 0.000 0.844 87 K CB 1.877 34.334 32.500 -0.072 0.000 1.099 87 K HN -0.480 7.643 8.250 -0.212 0.000 0.435 88 I N 1.538 122.169 120.570 0.102 0.000 2.503 88 I HA 0.381 nan 4.170 nan 0.000 0.282 88 I C -1.041 175.237 176.117 0.268 0.000 1.059 88 I CA -0.570 60.836 61.300 0.177 0.000 1.081 88 I CB 1.347 39.436 38.000 0.148 0.000 1.210 88 I HN 0.332 8.613 8.210 0.118 0.000 0.450 89 I N 8.395 129.125 120.570 0.266 0.000 2.420 89 I HA 0.297 nan 4.170 nan 0.000 0.282 89 I C -0.941 175.354 176.117 0.296 0.000 1.019 89 I CA -1.236 60.222 61.300 0.264 0.000 1.130 89 I CB 2.243 40.404 38.000 0.267 0.000 1.262 89 I HN 0.927 9.298 8.210 0.267 0.000 0.454 90 T N 4.477 119.137 114.554 0.176 0.000 2.904 90 T HA 0.131 nan 4.350 nan 0.000 0.290 90 T C -0.103 174.665 174.700 0.113 0.000 1.018 90 T CA -1.720 60.432 62.100 0.086 0.000 1.075 90 T CB 0.705 69.515 68.868 -0.097 0.000 0.986 90 T HN 0.377 8.678 8.240 0.102 0.000 0.523 91 H N 4.973 123.954 119.070 -0.148 0.000 3.034 91 H HA -0.003 nan 4.556 nan 0.000 0.324 91 H C 1.600 176.842 175.328 -0.143 0.000 1.015 91 H CA 0.563 56.340 56.048 -0.450 0.000 1.429 91 H CB 1.215 30.587 29.762 -0.650 0.000 1.429 91 H HN 0.029 8.288 8.280 -0.036 0.000 0.585 92 P HA -0.166 nan 4.420 nan 0.000 0.219 92 P C -0.361 176.946 177.300 0.012 0.000 1.146 92 P CA 2.045 65.051 63.100 -0.156 0.000 0.808 92 P CB 0.116 31.706 31.700 -0.183 0.000 0.779 93 N N -3.088 115.733 118.700 0.202 0.000 2.238 93 N HA 0.027 nan 4.740 nan 0.000 0.222 93 N C -1.340 174.286 175.510 0.193 0.000 1.133 93 N CA -0.462 52.715 53.050 0.210 0.000 0.854 93 N CB 0.635 39.251 38.487 0.214 0.000 1.041 93 N HN -0.557 8.004 8.380 0.371 0.041 0.510 94 F N 2.659 122.647 119.950 0.064 0.000 2.608 94 F HA -0.270 nan 4.527 nan 0.000 0.380 94 F C -1.137 174.655 175.800 -0.014 0.000 1.083 94 F CA 1.234 59.232 58.000 -0.002 0.000 1.266 94 F CB 0.378 39.372 39.000 -0.009 0.000 1.076 94 F HN -0.558 7.796 8.300 0.347 0.155 0.574 95 N N 7.857 126.132 118.700 -0.707 0.000 2.443 95 N HA 0.161 nan 4.740 nan 0.000 0.269 95 N C 0.070 174.913 175.510 -1.112 0.000 0.985 95 N CA -1.162 51.463 53.050 -0.708 0.000 0.921 95 N CB 1.787 40.071 38.487 -0.338 0.000 1.195 95 N HN 0.065 8.182 8.380 -0.439 0.000 0.492 96 G N 4.877 113.059 108.800 -1.031 0.000 2.471 96 G HA2 -0.208 nan 3.960 nan 0.000 0.219 96 G HA3 -0.208 nan 3.960 nan 0.000 0.219 96 G C 0.717 175.409 174.900 -0.346 0.000 1.125 96 G CA 1.686 46.386 45.100 -0.666 0.000 0.775 96 G HN 0.656 8.487 8.290 -0.764 0.000 0.548 97 N N 0.499 119.008 118.700 -0.319 0.000 2.220 97 N HA -0.045 nan 4.740 nan 0.000 0.182 97 N C 1.657 177.002 175.510 -0.276 0.000 1.023 97 N CA 1.530 54.438 53.050 -0.237 0.000 0.856 97 N CB 0.346 38.721 38.487 -0.185 0.000 0.997 97 N HN 0.118 8.519 8.380 -0.350 -0.231 0.429 98 T N -5.047 109.335 114.554 -0.288 0.000 3.044 98 T HA 0.158 nan 4.350 nan 0.000 0.250 98 T C 0.502 175.007 174.700 -0.326 0.000 1.081 98 T CA -0.468 61.458 62.100 -0.290 0.000 1.040 98 T CB 1.132 69.884 68.868 -0.194 0.000 0.962 98 T HN -0.396 7.985 8.240 -0.295 -0.319 0.506 99 L N -2.144 118.911 121.223 -0.279 0.000 4.232 99 L HA -0.461 nan 4.340 nan 0.000 0.415 99 L C -1.297 175.623 176.870 0.083 0.000 1.168 99 L CA 0.434 55.234 54.840 -0.068 0.000 0.966 99 L CB -1.677 40.289 42.059 -0.155 0.000 2.052 99 L HN 0.005 7.980 8.230 -0.342 0.050 0.887 100 D N -0.383 120.011 120.400 -0.011 0.000 2.382 100 D HA -0.046 nan 4.640 nan 0.000 0.245 100 D C -0.224 176.144 176.300 0.114 0.000 1.120 100 D CA 0.856 54.890 54.000 0.058 0.000 0.890 100 D CB 1.058 41.858 40.800 0.000 0.000 1.201 100 D HN -0.903 7.349 8.370 -0.121 0.045 0.433 101 N N 0.665 119.426 118.700 0.101 0.000 2.738 101 N HA -0.464 nan 4.740 nan 0.000 0.249 101 N C -1.494 174.019 175.510 0.005 0.000 1.047 101 N CA 1.311 54.334 53.050 -0.046 0.000 0.707 101 N CB -0.537 37.843 38.487 -0.178 0.000 0.937 101 N HN 0.580 9.034 8.380 0.122 0.000 0.545 102 D N -0.817 119.636 120.400 0.088 0.000 2.551 102 D HA 0.058 nan 4.640 nan 0.000 0.223 102 D C -1.758 174.452 176.300 -0.151 0.000 1.144 102 D CA -0.292 53.753 54.000 0.075 0.000 1.025 102 D CB -0.517 40.450 40.800 0.278 0.000 1.085 102 D HN -0.150 8.294 8.370 0.123 0.000 0.506 103 I N 0.169 120.569 120.570 -0.283 0.000 2.752 103 I HA 0.391 nan 4.170 nan 0.000 0.295 103 I C -3.108 172.950 176.117 -0.097 0.000 1.219 103 I CA -1.210 59.954 61.300 -0.226 0.000 1.030 103 I CB 3.937 41.677 38.000 -0.433 0.000 1.259 103 I HN -0.430 7.564 8.210 -0.303 0.035 0.423 104 M N 6.336 125.966 119.600 0.050 0.000 2.446 104 M HA 0.765 nan 4.480 nan 0.000 0.294 104 M C -2.686 173.763 176.300 0.248 0.000 1.158 104 M CA -1.056 54.346 55.300 0.169 0.000 0.899 104 M CB 4.637 37.278 32.600 0.067 0.000 1.687 104 M HN 0.491 8.805 8.290 0.041 0.000 0.455 105 L N 2.991 124.403 121.223 0.315 0.000 2.329 105 L HA 0.818 nan 4.340 nan 0.000 0.279 105 L C -1.696 175.367 176.870 0.321 0.000 1.014 105 L CA -1.016 54.006 54.840 0.303 0.000 0.814 105 L CB 2.976 45.162 42.059 0.213 0.000 1.257 105 L HN 0.848 9.302 8.230 0.373 0.000 0.424 106 I N 1.589 122.332 120.570 0.288 0.000 2.436 106 I HA 0.411 nan 4.170 nan 0.000 0.289 106 I C -2.055 174.007 176.117 -0.092 0.000 1.010 106 I CA -1.225 60.137 61.300 0.104 0.000 1.098 106 I CB 2.962 40.989 38.000 0.045 0.000 1.266 106 I HN 0.886 9.289 8.210 0.322 0.000 0.434 107 K N 7.138 127.249 120.400 -0.481 0.000 2.240 107 K HA 0.537 nan 4.320 nan 0.000 0.271 107 K C -1.065 175.227 176.600 -0.512 0.000 1.018 107 K CA -1.650 54.004 56.287 -1.055 0.000 0.874 107 K CB 1.953 33.574 32.500 -1.465 0.000 1.098 107 K HN 0.462 8.413 8.250 -0.310 0.113 0.458 108 L N 6.501 127.479 121.223 -0.407 0.000 2.461 108 L HA -0.110 nan 4.340 nan 0.000 0.272 108 L C 0.638 177.389 176.870 -0.198 0.000 1.197 108 L CA 0.803 55.513 54.840 -0.218 0.000 0.836 108 L CB 0.210 42.184 42.059 -0.140 0.000 1.105 108 L HN 0.663 8.493 8.230 -0.487 0.108 0.477 109 S N 2.124 117.749 115.700 -0.125 0.000 2.423 109 S HA -0.228 nan 4.470 nan 0.000 0.231 109 S C 0.254 174.806 174.600 -0.080 0.000 1.014 109 S CA 1.778 59.919 58.200 -0.098 0.000 0.965 109 S CB 0.449 63.611 63.200 -0.064 0.000 0.785 109 S HN 0.722 8.973 8.310 -0.098 0.000 0.495 110 S N 0.047 115.706 115.700 -0.068 0.000 2.569 110 S HA 0.479 nan 4.470 nan 0.000 0.280 110 S C -2.643 171.930 174.600 -0.047 0.000 1.111 110 S CA -2.381 55.790 58.200 -0.048 0.000 0.887 110 S CB 1.453 64.638 63.200 -0.026 0.000 1.095 110 S HN -0.500 7.753 8.310 -0.067 0.017 0.476 111 P HA -0.005 nan 4.420 nan 0.000 0.268 111 P C -1.769 175.532 177.300 0.000 0.000 1.205 111 P CA -0.133 62.957 63.100 -0.016 0.000 0.771 111 P CB 0.350 32.051 31.700 0.000 0.000 0.858 112 A N 4.193 127.021 122.820 0.013 0.000 2.407 112 A HA 0.075 nan 4.320 nan 0.000 0.248 112 A C 0.095 177.695 177.584 0.027 0.000 1.082 112 A CA -0.232 51.821 52.037 0.027 0.000 0.785 112 A CB 0.958 19.984 19.000 0.043 0.000 1.020 112 A HN 0.614 8.673 8.150 0.015 0.100 0.489 113 T N 4.471 119.040 114.554 0.024 0.000 2.727 113 T HA -0.087 nan 4.350 nan 0.000 0.295 113 T C -0.900 173.817 174.700 0.029 0.000 0.915 113 T CA 0.773 62.885 62.100 0.021 0.000 1.066 113 T CB -0.228 68.647 68.868 0.012 0.000 0.891 113 T HN 0.095 8.688 8.240 0.022 -0.340 0.516 114 L N 8.295 129.538 121.223 0.032 0.000 2.319 114 L HA 0.165 nan 4.340 nan 0.000 0.280 114 L C -0.677 176.210 176.870 0.029 0.000 1.099 114 L CA 0.088 54.951 54.840 0.038 0.000 0.828 114 L CB 0.331 42.415 42.059 0.042 0.000 1.150 114 L HN 0.316 8.564 8.230 0.030 0.000 0.442 115 N N 5.239 123.957 118.700 0.029 0.000 3.621 115 N HA 0.274 nan 4.740 nan 0.000 0.345 115 N C -0.820 174.703 175.510 0.021 0.000 1.646 115 N CA -0.476 52.586 53.050 0.021 0.000 0.731 115 N CB 1.068 39.563 38.487 0.014 0.000 2.435 115 N HN 0.393 8.794 8.380 0.035 0.000 0.613 116 S N -1.375 114.333 115.700 0.013 0.000 2.344 116 S HA -0.180 nan 4.470 nan 0.000 0.217 116 S C 1.015 175.620 174.600 0.008 0.000 1.033 116 S CA 2.040 60.245 58.200 0.009 0.000 1.017 116 S CB 0.398 63.597 63.200 -0.000 0.000 0.941 116 S HN 0.004 8.319 8.310 0.009 0.000 0.430 117 R N 0.067 120.570 120.500 0.004 0.000 2.235 117 R HA 0.016 nan 4.340 nan 0.000 0.213 117 R C -0.513 175.799 176.300 0.020 0.000 1.059 117 R CA 0.137 56.238 56.100 0.002 0.000 0.997 117 R CB 0.480 30.780 30.300 0.000 0.000 0.884 117 R HN -0.270 8.080 8.270 0.003 -0.077 0.462 118 V N -1.087 118.847 119.914 0.033 0.000 2.444 118 V HA 0.197 nan 4.120 nan 0.000 0.294 118 V C -2.260 173.872 176.094 0.064 0.000 1.022 118 V CA -1.327 61.004 62.300 0.052 0.000 0.850 118 V CB 2.059 33.915 31.823 0.055 0.000 0.992 118 V HN -0.316 8.082 8.190 0.030 -0.190 0.426 119 A N 6.970 129.844 122.820 0.091 0.000 2.594 119 A HA 0.585 nan 4.320 nan 0.000 0.291 119 A C -2.414 175.262 177.584 0.153 0.000 1.105 119 A CA -0.795 51.306 52.037 0.107 0.000 0.694 119 A CB 3.040 22.104 19.000 0.107 0.000 1.291 119 A HN -0.140 7.963 8.150 0.102 0.108 0.410 120 T N -3.856 110.773 114.554 0.125 0.000 2.927 120 T HA 0.283 nan 4.350 nan 0.000 0.281 120 T C -0.958 173.788 174.700 0.077 0.000 0.998 120 T CA -1.835 60.336 62.100 0.118 0.000 1.019 120 T CB 1.660 70.576 68.868 0.079 0.000 1.061 120 T HN -0.357 7.941 8.240 0.097 0.000 0.518 121 V N 0.595 120.504 119.914 -0.008 0.000 2.667 121 V HA 0.398 nan 4.120 nan 0.000 0.308 121 V C -1.196 174.836 176.094 -0.104 0.000 1.048 121 V CA -2.282 59.911 62.300 -0.179 0.000 0.928 121 V CB 2.525 33.999 31.823 -0.580 0.000 1.004 121 V HN 0.179 8.385 8.190 0.027 0.000 0.444 122 S N 6.909 122.549 115.700 -0.100 0.000 2.576 122 S HA 0.127 nan 4.470 nan 0.000 0.276 122 S C -0.778 173.786 174.600 -0.060 0.000 1.339 122 S CA 0.135 58.299 58.200 -0.060 0.000 1.039 122 S CB 0.759 63.931 63.200 -0.048 0.000 0.902 122 S HN 0.327 8.568 8.310 -0.115 0.000 0.516 123 L N 2.762 123.965 121.223 -0.033 0.000 2.436 123 L HA 0.156 nan 4.340 nan 0.000 0.265 123 L C -1.326 175.534 176.870 -0.017 0.000 1.168 123 L CA -2.507 52.322 54.840 -0.017 0.000 0.815 123 L CB -0.446 41.610 42.059 -0.004 0.000 1.109 123 L HN 0.306 8.520 8.230 -0.028 0.000 0.462 124 P HA 0.115 nan 4.420 nan 0.000 0.271 124 P C -2.120 175.176 177.300 -0.006 0.000 1.216 124 P CA -0.447 62.647 63.100 -0.010 0.000 0.776 124 P CB 0.553 32.252 31.700 -0.002 0.000 0.881 128 c N 1.485 120.077 118.600 -0.013 0.000 2.657 128 c HA 0.140 nan 4.570 nan 0.000 0.404 128 c C 0.696 174.775 174.090 -0.019 0.000 1.291 128 c CA -0.410 55.910 56.329 -0.014 0.000 2.218 128 c CB 0.438 42.939 42.510 -0.015 0.000 2.687 128 c HN 0.090 8.311 8.230 -0.014 0.000 0.634 129 A N 2.439 125.244 122.820 -0.024 0.000 2.388 129 A HA 0.227 nan 4.320 nan 0.000 0.257 129 A C -0.783 176.783 177.584 -0.031 0.000 1.095 129 A CA -0.262 51.756 52.037 -0.032 0.000 0.791 129 A CB 0.730 19.704 19.000 -0.044 0.000 1.029 129 A HN 0.133 8.270 8.150 -0.023 0.000 0.489 133 G N 1.648 110.415 108.800 -0.055 0.000 2.234 133 G HA2 -0.323 nan 3.960 nan 0.000 0.235 133 G HA3 -0.323 nan 3.960 nan 0.000 0.235 133 G C -0.107 174.763 174.900 -0.050 0.000 0.997 133 G CA -0.061 45.010 45.100 -0.049 0.000 0.623 133 G HN 0.478 8.612 8.290 -0.069 0.114 0.514 134 T N 4.571 119.093 114.554 -0.052 0.000 2.902 134 T HA -0.149 nan 4.350 nan 0.000 0.301 134 T C -1.258 173.406 174.700 -0.061 0.000 1.012 134 T CA 2.066 64.136 62.100 -0.049 0.000 1.151 134 T CB 0.639 69.477 68.868 -0.050 0.000 0.946 134 T HN -0.421 7.716 8.240 -0.053 0.071 0.542 135 E N 5.039 125.213 120.200 -0.043 0.000 2.283 135 E HA 0.458 nan 4.350 nan 0.000 0.278 135 E C -1.182 175.393 176.600 -0.041 0.000 1.027 135 E CA -0.561 55.816 56.400 -0.039 0.000 0.843 135 E CB 1.559 31.255 29.700 -0.007 0.000 1.062 135 E HN 0.314 8.656 8.360 -0.031 0.000 0.401 136 c N 3.657 122.224 118.600 -0.055 0.000 2.913 136 c HA 0.839 nan 4.570 nan 0.000 0.322 136 c C -1.569 172.508 174.090 -0.022 0.000 1.292 136 c CA -1.976 54.319 56.329 -0.057 0.000 1.649 136 c CB 3.638 46.077 42.510 -0.119 0.000 2.139 136 c HN 0.651 8.733 8.230 -0.065 0.109 0.475 137 L N 0.622 121.841 121.223 -0.007 0.000 2.325 137 L HA 0.849 nan 4.340 nan 0.000 0.281 137 L C -2.337 174.535 176.870 0.004 0.000 1.004 137 L CA -1.139 53.718 54.840 0.027 0.000 0.823 137 L CB 2.611 44.715 42.059 0.074 0.000 1.236 137 L HN 0.569 8.682 8.230 -0.016 0.107 0.415 138 I N 7.453 128.013 120.570 -0.016 0.000 2.493 138 I HA 0.678 nan 4.170 nan 0.000 0.298 138 I C -1.940 174.147 176.117 -0.050 0.000 0.998 138 I CA -1.361 59.928 61.300 -0.018 0.000 1.137 138 I CB 2.295 40.290 38.000 -0.008 0.000 1.310 138 I HN 1.137 9.342 8.210 -0.010 0.000 0.445 139 S N 4.229 119.896 115.700 -0.056 0.000 2.556 139 S HA 0.794 nan 4.470 nan 0.000 0.271 139 S C -1.047 173.445 174.600 -0.179 0.000 1.135 139 S CA -1.912 56.184 58.200 -0.173 0.000 0.858 139 S CB 3.319 66.379 63.200 -0.233 0.000 1.114 139 S HN -0.082 8.227 8.310 -0.001 0.000 0.468 140 G N -0.633 107.976 108.800 -0.318 0.000 2.328 140 G HA2 0.312 nan 3.960 nan 0.000 0.295 140 G HA3 0.312 nan 3.960 nan 0.000 0.295 140 G C -2.182 172.514 174.900 -0.339 0.000 1.413 140 G CA 0.539 45.482 45.100 -0.263 0.000 0.817 140 G HN 0.219 8.271 8.290 -0.396 0.000 0.546 141 W N 0.651 121.897 121.300 -0.090 0.000 3.194 141 W HA 0.357 nan 4.660 nan 0.000 0.408 141 W C -0.064 176.460 176.519 0.009 0.000 1.072 141 W CA -0.889 56.358 57.345 -0.163 0.000 1.953 141 W CB 0.284 29.452 29.460 -0.486 0.000 1.091 141 W HN 0.601 8.930 8.180 0.248 0.000 0.699 142 G N -0.810 108.141 108.800 0.252 0.000 2.588 142 G HA2 -0.096 nan 3.960 nan 0.000 0.278 142 G HA3 -0.096 nan 3.960 nan 0.000 0.278 142 G C -0.937 174.004 174.900 0.068 0.000 1.307 142 G CA -0.711 44.569 45.100 0.300 0.000 1.016 142 G HN -0.281 8.303 8.290 0.156 -0.200 0.503 143 N N -0.402 118.232 118.700 -0.110 0.000 2.412 143 N HA -0.112 nan 4.740 nan 0.000 0.254 143 N C 1.234 176.607 175.510 -0.229 0.000 1.232 143 N CA 0.677 53.413 53.050 -0.523 0.000 0.880 143 N CB 1.046 39.289 38.487 -0.406 0.000 1.076 143 N HN 0.077 8.532 8.380 0.126 0.000 0.458 144 T N 1.032 115.443 114.554 -0.238 0.000 3.086 144 T HA 0.114 nan 4.350 nan 0.000 0.250 144 T C -0.029 174.619 174.700 -0.088 0.000 1.074 144 T CA 0.050 62.078 62.100 -0.119 0.000 0.988 144 T CB 0.908 69.720 68.868 -0.093 0.000 0.988 144 T HN 0.466 8.501 8.240 -0.341 0.000 0.530 145 K N 2.942 123.278 120.400 -0.107 0.000 2.221 145 K HA 0.342 nan 4.320 nan 0.000 0.258 145 K C -0.352 176.228 176.600 -0.033 0.000 0.944 145 K CA -0.812 55.440 56.287 -0.059 0.000 0.823 145 K CB 1.935 34.400 32.500 -0.059 0.000 1.113 145 K HN -0.538 7.871 8.250 -0.169 -0.261 0.431 146 S N 2.238 117.934 115.700 -0.007 0.000 2.395 146 S HA -0.119 nan 4.470 nan 0.000 0.225 146 S C -0.199 174.412 174.600 0.018 0.000 1.027 146 S CA 1.624 59.833 58.200 0.015 0.000 0.965 146 S CB 0.590 63.803 63.200 0.023 0.000 0.812 146 S HN 0.170 8.475 8.310 -0.008 0.000 0.482 147 S N 2.296 118.002 115.700 0.010 0.000 2.498 147 S HA 0.174 nan 4.470 nan 0.000 0.317 147 S C -0.326 174.278 174.600 0.008 0.000 1.090 147 S CA 0.095 58.304 58.200 0.014 0.000 1.089 147 S CB 1.556 64.765 63.200 0.015 0.000 0.997 147 S HN -0.583 7.730 8.310 0.004 0.000 0.470 148 G N 3.183 111.992 108.800 0.015 0.000 2.582 148 G HA2 -0.235 nan 3.960 nan 0.000 0.222 148 G HA3 -0.235 nan 3.960 nan 0.000 0.222 148 G C -2.646 172.258 174.900 0.006 0.000 1.311 148 G CA -0.598 44.512 45.100 0.017 0.000 0.915 148 G HN -0.033 8.271 8.290 0.023 0.000 0.528 149 S N -1.268 114.437 115.700 0.008 0.000 2.571 149 S HA 0.277 nan 4.470 nan 0.000 0.284 149 S C -2.088 172.474 174.600 -0.063 0.000 1.128 149 S CA -0.584 57.600 58.200 -0.028 0.000 0.970 149 S CB 3.061 66.354 63.200 0.155 0.000 1.039 149 S HN -0.215 8.109 8.310 0.023 0.000 0.485 150 S N 2.138 117.699 115.700 -0.231 0.000 2.668 150 S HA 0.228 nan 4.470 nan 0.000 0.277 150 S C -2.300 172.114 174.600 -0.309 0.000 1.170 150 S CA -0.458 57.664 58.200 -0.131 0.000 0.994 150 S CB 1.684 64.838 63.200 -0.077 0.000 1.051 150 S HN 0.588 9.015 8.310 -0.409 -0.362 0.484 151 Y N 5.677 126.004 120.300 0.046 0.000 2.334 151 Y HA 0.245 nan 4.550 nan 0.000 0.336 151 Y C -1.487 174.443 175.900 0.051 0.000 0.960 151 Y CA -3.420 54.714 58.100 0.058 0.000 1.164 151 Y CB 0.322 38.820 38.460 0.064 0.000 1.155 151 Y HN 0.172 8.570 8.280 0.197 0.000 0.478 152 P HA 0.183 nan 4.420 nan 0.000 0.278 152 P C -0.802 176.592 177.300 0.156 0.000 1.238 152 P CA -0.497 62.670 63.100 0.110 0.000 0.794 152 P CB 0.737 32.469 31.700 0.053 0.000 0.955 153 S N 0.871 116.633 115.700 0.103 0.000 2.368 153 S HA -0.092 nan 4.470 nan 0.000 0.224 153 S C -0.693 174.014 174.600 0.178 0.000 1.029 153 S CA 2.420 60.675 58.200 0.091 0.000 0.988 153 S CB 0.353 63.580 63.200 0.045 0.000 0.838 153 S HN 0.363 8.716 8.310 0.072 0.000 0.462 154 L N -0.777 120.505 121.223 0.098 0.000 2.334 154 L HA 0.257 nan 4.340 nan 0.000 0.277 154 L C -0.123 176.677 176.870 -0.116 0.000 1.075 154 L CA -1.429 53.398 54.840 -0.021 0.000 0.804 154 L CB 0.861 42.806 42.059 -0.191 0.000 1.174 154 L HN -0.833 7.428 8.230 0.052 0.000 0.438 155 L N 5.668 126.683 121.223 -0.347 0.000 2.578 155 L HA -0.146 nan 4.340 nan 0.000 0.279 155 L C -1.295 175.254 176.870 -0.535 0.000 1.227 155 L CA 1.169 55.474 54.840 -0.891 0.000 0.900 155 L CB 0.629 42.173 42.059 -0.857 0.000 1.144 155 L HN 0.144 8.255 8.230 -0.198 0.000 0.496 156 Q N 4.871 124.363 119.800 -0.513 0.000 2.266 156 Q HA 0.639 nan 4.340 nan 0.000 0.261 156 Q C -1.357 174.382 176.000 -0.434 0.000 0.985 156 Q CA -1.930 53.643 55.803 -0.384 0.000 0.873 156 Q CB 2.875 31.457 28.738 -0.259 0.000 1.306 156 Q HN 0.148 8.043 8.270 -0.624 0.000 0.447 157 c N 0.748 118.994 118.600 -0.590 0.000 2.614 157 c HA 0.924 nan 4.570 nan 0.000 0.320 157 c C -2.003 171.732 174.090 -0.591 0.000 1.200 157 c CA -0.742 55.195 56.329 -0.652 0.000 1.700 157 c CB 3.476 45.430 42.510 -0.927 0.000 2.275 157 c HN 0.852 8.668 8.230 -0.691 0.000 0.492 158 L N 1.109 122.197 121.223 -0.225 0.000 2.526 158 L HA 0.363 nan 4.340 nan 0.000 0.263 158 L C -2.833 174.109 176.870 0.119 0.000 0.943 158 L CA 0.339 55.191 54.840 0.020 0.000 0.859 158 L CB 4.282 46.371 42.059 0.050 0.000 1.313 158 L HN 0.846 8.976 8.230 -0.168 0.000 0.406 159 K N 7.604 128.141 120.400 0.229 0.000 2.211 159 K HA 0.588 nan 4.320 nan 0.000 0.275 159 K C -1.430 175.295 176.600 0.208 0.000 1.024 159 K CA -0.450 55.945 56.287 0.180 0.000 0.887 159 K CB 0.776 33.388 32.500 0.186 0.000 1.084 159 K HN 0.350 8.785 8.250 0.308 0.000 0.463 160 A N 4.841 127.696 122.820 0.059 0.000 2.574 160 A HA 0.549 nan 4.320 nan 0.000 0.297 160 A C -3.463 173.985 177.584 -0.227 0.000 1.062 160 A CA -2.289 49.664 52.037 -0.141 0.000 0.686 160 A CB 2.456 21.343 19.000 -0.189 0.000 1.285 160 A HN 0.423 8.578 8.150 0.008 0.000 0.403 161 P HA 0.521 nan 4.420 nan 0.000 0.287 161 P C -1.190 175.969 177.300 -0.235 0.000 1.270 161 P CA -1.220 61.741 63.100 -0.231 0.000 0.844 161 P CB 1.024 32.611 31.700 -0.188 0.000 1.068 162 V N 0.964 120.780 119.914 -0.164 0.000 2.529 162 V HA 0.041 nan 4.120 nan 0.000 0.292 162 V C 0.315 176.342 176.094 -0.112 0.000 1.028 162 V CA 1.260 63.480 62.300 -0.135 0.000 1.074 162 V CB -1.100 30.664 31.823 -0.098 0.000 0.958 162 V HN 0.130 8.238 8.190 -0.136 0.000 0.481 163 L N 6.585 127.749 121.223 -0.098 0.000 2.421 163 L HA 0.205 nan 4.340 nan 0.000 0.263 163 L C -0.292 176.551 176.870 -0.045 0.000 1.122 163 L CA -0.594 54.202 54.840 -0.073 0.000 0.804 163 L CB 0.934 42.954 42.059 -0.064 0.000 1.150 163 L HN 0.341 8.514 8.230 -0.094 0.000 0.457 164 S N -0.265 115.414 115.700 -0.035 0.000 2.579 164 S HA -0.148 nan 4.470 nan 0.000 0.275 164 S C 0.669 175.260 174.600 -0.014 0.000 1.345 164 S CA -0.539 57.647 58.200 -0.023 0.000 1.031 164 S CB 1.238 64.427 63.200 -0.018 0.000 0.892 164 S HN 0.096 8.384 8.310 -0.036 0.000 0.529 165 N N 3.364 122.059 118.700 -0.008 0.000 2.149 165 N HA -0.298 nan 4.740 nan 0.000 0.188 165 N C 1.794 177.308 175.510 0.006 0.000 1.019 165 N CA 3.136 56.187 53.050 0.001 0.000 0.857 165 N CB -0.611 37.877 38.487 0.001 0.000 0.997 165 N HN 0.539 8.912 8.380 -0.011 0.000 0.426 166 S N -1.678 114.022 115.700 0.001 0.000 2.368 166 S HA -0.216 nan 4.470 nan 0.000 0.224 166 S C 2.208 176.808 174.600 -0.000 0.000 1.029 166 S CA 3.858 62.059 58.200 0.002 0.000 0.988 166 S CB -0.624 62.575 63.200 -0.002 0.000 0.838 166 S HN 0.022 8.330 8.310 -0.003 0.000 0.462 167 S N 3.828 119.524 115.700 -0.007 0.000 2.382 167 S HA -0.226 nan 4.470 nan 0.000 0.228 167 S C 2.049 176.643 174.600 -0.010 0.000 1.027 167 S CA 3.935 62.126 58.200 -0.015 0.000 0.991 167 S CB -0.410 62.777 63.200 -0.021 0.000 0.823 167 S HN -0.348 7.957 8.310 -0.009 0.000 0.469 168 c N 2.300 120.904 118.600 0.007 0.000 2.453 168 c HA -0.306 nan 4.570 nan 0.000 0.277 168 c C 1.467 175.601 174.090 0.074 0.000 1.262 168 c CA 3.260 59.614 56.329 0.040 0.000 1.718 168 c CB -1.323 41.205 42.510 0.030 0.000 2.031 168 c HN -0.013 8.219 8.230 0.003 0.000 0.480 169 K N -1.161 119.270 120.400 0.052 0.000 2.148 169 K HA -0.339 nan 4.320 nan 0.000 0.204 169 K C 1.654 178.281 176.600 0.045 0.000 1.050 169 K CA 3.079 59.405 56.287 0.065 0.000 0.942 169 K CB 0.031 32.558 32.500 0.045 0.000 0.724 169 K HN -0.125 8.145 8.250 0.034 0.000 0.446 170 S N -2.581 113.126 115.700 0.011 0.000 2.428 170 S HA -0.118 nan 4.470 nan 0.000 0.230 170 S C 1.235 175.799 174.600 -0.060 0.000 1.014 170 S CA 1.872 60.064 58.200 -0.013 0.000 0.957 170 S CB 0.305 63.494 63.200 -0.019 0.000 0.784 170 S HN -0.238 8.076 8.310 0.007 0.000 0.499 171 S N 0.997 116.637 115.700 -0.101 0.000 2.428 171 S HA -0.130 nan 4.470 nan 0.000 0.230 171 S C -0.355 173.960 174.600 -0.475 0.000 1.014 171 S CA 2.872 60.892 58.200 -0.301 0.000 0.957 171 S CB 1.039 64.020 63.200 -0.365 0.000 0.784 171 S HN -0.502 7.688 8.310 -0.054 0.087 0.499 172 Y N -1.339 118.909 120.300 -0.087 0.000 2.535 172 Y HA 0.357 nan 4.550 nan 0.000 0.351 172 Y C -2.674 173.228 175.900 0.005 0.000 1.050 172 Y CA -2.877 55.174 58.100 -0.081 0.000 1.168 172 Y CB 0.209 38.634 38.460 -0.058 0.000 1.116 172 Y HN -0.630 7.578 8.280 0.073 0.115 0.654 173 P HA -0.208 nan 4.420 nan 0.000 0.258 173 P C 0.289 177.653 177.300 0.107 0.000 1.172 173 P CA 1.408 64.561 63.100 0.088 0.000 0.762 173 P CB -0.253 31.482 31.700 0.057 0.000 0.764 174 G N 4.387 113.240 108.800 0.088 0.000 2.166 174 G HA2 -0.391 nan 3.960 nan 0.000 0.260 174 G HA3 -0.391 nan 3.960 nan 0.000 0.260 174 G C 0.162 175.113 174.900 0.084 0.000 0.986 174 G CA 0.755 45.899 45.100 0.073 0.000 0.683 174 G HN 0.595 8.932 8.290 0.079 0.000 0.527 175 Q N -2.340 117.540 119.800 0.133 0.000 2.245 175 Q HA 0.103 nan 4.340 nan 0.000 0.236 175 Q C -0.411 175.709 176.000 0.200 0.000 0.842 175 Q CA -0.265 55.626 55.803 0.146 0.000 0.945 175 Q CB 1.710 30.578 28.738 0.218 0.000 1.122 175 Q HN -0.376 7.939 8.270 0.162 0.052 0.506 176 I N 0.734 121.409 120.570 0.176 0.000 2.304 176 I HA -0.025 nan 4.170 nan 0.000 0.291 176 I C 0.135 176.314 176.117 0.103 0.000 1.018 176 I CA -1.427 59.965 61.300 0.155 0.000 1.260 176 I CB -1.147 36.919 38.000 0.110 0.000 1.390 176 I HN -0.300 8.000 8.210 0.150 0.000 0.475 177 T N 2.362 116.977 114.554 0.102 0.000 2.852 177 T HA 0.260 nan 4.350 nan 0.000 0.281 177 T C 1.407 176.138 174.700 0.051 0.000 0.993 177 T CA -1.633 60.505 62.100 0.064 0.000 0.933 177 T CB 2.560 71.463 68.868 0.059 0.000 1.187 177 T HN -0.558 7.765 8.240 0.138 0.000 0.559 178 G N -1.133 107.683 108.800 0.027 0.000 2.679 178 G HA2 -0.030 nan 3.960 nan 0.000 0.212 178 G HA3 -0.030 nan 3.960 nan 0.000 0.212 178 G C -0.173 174.733 174.900 0.010 0.000 1.137 178 G CA 1.017 46.123 45.100 0.010 0.000 0.787 178 G HN 0.482 8.783 8.290 0.020 0.000 0.534 179 N N -0.538 118.188 118.700 0.042 0.000 2.251 179 N HA 0.148 nan 4.740 nan 0.000 0.217 179 N C -1.530 174.064 175.510 0.140 0.000 1.124 179 N CA -0.667 52.436 53.050 0.088 0.000 0.843 179 N CB 0.530 39.103 38.487 0.144 0.000 1.024 179 N HN -0.600 7.740 8.380 0.052 0.072 0.501 180 M N -1.241 118.420 119.600 0.102 0.000 2.457 180 M HA 0.637 nan 4.480 nan 0.000 0.300 180 M C -1.971 174.363 176.300 0.058 0.000 1.141 180 M CA -0.225 55.133 55.300 0.097 0.000 0.901 180 M CB 4.711 37.375 32.600 0.106 0.000 1.687 180 M HN -0.746 7.514 8.290 0.074 0.075 0.449 181 I N -6.001 114.605 120.570 0.060 0.000 2.785 181 I HA 0.575 nan 4.170 nan 0.000 0.302 181 I C -1.972 174.182 176.117 0.061 0.000 1.069 181 I CA -2.423 58.903 61.300 0.042 0.000 1.045 181 I CB 3.925 41.942 38.000 0.029 0.000 1.236 181 I HN 0.814 9.078 8.210 0.090 0.000 0.429 182 c N 4.047 122.666 118.600 0.031 0.000 2.341 182 c HA 0.629 nan 4.570 nan 0.000 0.338 182 c C -0.771 173.336 174.090 0.028 0.000 1.257 182 c CA -0.411 55.950 56.329 0.052 0.000 1.883 182 c CB -0.087 42.434 42.510 0.020 0.000 2.334 182 c HN 0.566 8.802 8.230 0.009 0.000 0.524 183 V N 4.889 124.848 119.914 0.075 0.000 2.398 183 V HA 0.547 nan 4.120 nan 0.000 0.282 183 V C -1.803 174.249 176.094 -0.069 0.000 1.014 183 V CA -0.495 61.728 62.300 -0.128 0.000 0.838 183 V CB 0.969 32.522 31.823 -0.450 0.000 1.018 183 V HN 0.202 8.568 8.190 0.293 0.000 0.432 184 F N 4.506 124.471 119.950 0.025 0.000 2.410 184 F HA 0.282 nan 4.527 nan 0.000 0.349 184 F C 1.369 177.171 175.800 0.004 0.000 1.117 184 F CA -1.078 56.929 58.000 0.012 0.000 1.104 184 F CB 1.165 40.173 39.000 0.014 0.000 1.122 184 F HN 0.114 8.495 8.300 0.136 0.000 0.483 185 L N 4.142 125.442 121.223 0.130 0.000 2.275 185 L HA -0.353 nan 4.340 nan 0.000 0.215 185 L C 1.249 178.162 176.870 0.071 0.000 1.119 185 L CA 2.700 57.578 54.840 0.063 0.000 0.790 185 L CB -0.581 41.494 42.059 0.025 0.000 0.919 185 L HN 0.520 8.816 8.230 0.109 0.000 0.443 186 Q N -2.810 117.057 119.800 0.111 0.000 2.369 186 Q HA -0.079 nan 4.340 nan 0.000 0.206 186 Q C 0.420 176.456 176.000 0.061 0.000 0.963 186 Q CA -0.020 55.824 55.803 0.069 0.000 0.894 186 Q CB -0.372 28.399 28.738 0.055 0.000 0.965 186 Q HN 0.204 8.521 8.270 0.173 0.056 0.475 187 G N -1.086 107.777 108.800 0.106 0.000 3.137 187 G HA2 -0.434 nan 3.960 nan 0.000 0.686 187 G HA3 -0.434 nan 3.960 nan 0.000 0.686 187 G C -0.949 173.977 174.900 0.042 0.000 0.988 187 G CA -0.305 44.848 45.100 0.088 0.000 0.789 187 G HN -0.595 7.620 8.290 0.166 0.174 0.544 188 K N 1.616 122.037 120.400 0.034 0.000 7.323 188 K HA -0.586 nan 4.320 nan 0.000 0.689 188 K C -2.379 174.350 176.600 0.216 0.000 2.565 188 K CA 0.873 57.212 56.287 0.086 0.000 1.883 188 K CB 0.181 32.677 32.500 -0.006 0.000 1.982 188 K HN 0.329 8.632 8.250 0.088 0.000 0.295 189 D N -1.059 119.437 120.400 0.160 0.000 2.755 189 D HA 0.356 nan 4.640 nan 0.000 0.277 189 D C -1.498 174.880 176.300 0.131 0.000 1.261 189 D CA -0.491 53.610 54.000 0.168 0.000 0.759 189 D CB 4.164 45.047 40.800 0.139 0.000 1.279 189 D HN -0.018 8.420 8.370 0.114 0.000 0.420 190 S N -0.921 114.869 115.700 0.150 0.000 2.655 190 S HA 0.664 nan 4.470 nan 0.000 0.265 190 S C -1.081 173.571 174.600 0.086 0.000 1.240 190 S CA -0.880 57.392 58.200 0.120 0.000 0.986 190 S CB 1.082 64.380 63.200 0.164 0.000 0.985 190 S HN 0.187 8.612 8.310 0.192 0.000 0.562 191 c N -1.346 117.309 118.600 0.091 0.000 3.293 191 c HA 0.370 nan 4.570 nan 0.000 0.362 191 c C -1.481 172.696 174.090 0.144 0.000 1.539 191 c CA -0.701 55.686 56.329 0.096 0.000 1.201 191 c CB 2.639 45.184 42.510 0.058 0.000 1.770 191 c HN 0.194 8.788 8.230 0.104 -0.301 0.440 192 Q N 2.041 121.943 119.800 0.171 0.000 2.286 192 Q HA -0.123 nan 4.340 nan 0.000 0.290 192 Q C 1.072 177.275 176.000 0.338 0.000 1.049 192 Q CA 2.066 58.013 55.803 0.239 0.000 0.923 192 Q CB -0.008 28.882 28.738 0.253 0.000 1.183 192 Q HN 0.797 9.153 8.270 0.144 0.000 0.383 193 G N 5.368 114.358 108.800 0.317 0.000 2.213 193 G HA2 -0.451 nan 3.960 nan 0.000 0.226 193 G HA3 -0.451 nan 3.960 nan 0.000 0.226 193 G C 0.454 175.586 174.900 0.387 0.000 0.992 193 G CA 0.901 46.233 45.100 0.386 0.000 0.632 193 G HN 0.699 9.148 8.290 0.266 0.000 0.511 194 D N 1.010 121.574 120.400 0.273 0.000 2.346 194 D HA 0.040 nan 4.640 nan 0.000 0.206 194 D C 0.430 176.836 176.300 0.178 0.000 1.001 194 D CA 1.236 55.366 54.000 0.217 0.000 0.871 194 D CB 0.431 41.326 40.800 0.158 0.000 0.943 194 D HN 0.105 8.545 8.370 0.244 0.076 0.518 195 S N -0.660 115.146 115.700 0.177 0.000 2.599 195 S HA -0.469 nan 4.470 nan 0.000 0.303 195 S C 0.834 175.461 174.600 0.045 0.000 1.267 195 S CA 2.564 60.856 58.200 0.153 0.000 1.055 195 S CB 0.270 63.621 63.200 0.253 0.000 0.790 195 S HN -0.267 8.166 8.310 0.206 0.000 0.500 196 G N 4.857 113.675 108.800 0.030 0.000 2.253 196 G HA2 -0.433 nan 3.960 nan 0.000 0.251 196 G HA3 -0.433 nan 3.960 nan 0.000 0.251 196 G C -0.563 174.374 174.900 0.063 0.000 0.998 196 G CA 0.108 45.205 45.100 -0.005 0.000 0.621 196 G HN 0.842 9.066 8.290 0.075 0.111 0.524 197 G N 0.625 109.488 108.800 0.106 0.000 2.651 197 G HA2 0.274 nan 3.960 nan 0.000 0.260 197 G HA3 0.274 nan 3.960 nan 0.000 0.260 197 G C -2.622 172.363 174.900 0.142 0.000 1.216 197 G CA -1.923 43.254 45.100 0.127 0.000 0.913 197 G HN -0.446 7.820 8.290 0.114 0.092 0.535 198 P HA 0.302 nan 4.420 nan 0.000 0.284 198 P C -1.809 175.539 177.300 0.080 0.000 1.253 198 P CA -0.480 62.702 63.100 0.136 0.000 0.800 198 P CB 0.948 32.799 31.700 0.252 0.000 0.961 199 V N 1.993 121.911 119.914 0.007 0.000 2.376 199 V HA 0.397 nan 4.120 nan 0.000 0.287 199 V C -1.292 174.754 176.094 -0.079 0.000 1.015 199 V CA -0.780 61.464 62.300 -0.094 0.000 0.834 199 V CB 1.436 33.098 31.823 -0.270 0.000 1.001 199 V HN -0.028 8.171 8.190 0.015 0.000 0.428 200 V N 7.551 127.429 119.914 -0.059 0.000 2.384 200 V HA 0.678 nan 4.120 nan 0.000 0.287 200 V C -1.432 174.624 176.094 -0.063 0.000 1.020 200 V CA -1.487 60.761 62.300 -0.086 0.000 0.850 200 V CB 2.200 33.950 31.823 -0.122 0.000 0.987 200 V HN 0.721 8.894 8.190 -0.027 0.000 0.436 201 c N 8.390 126.948 118.600 -0.070 0.000 2.364 201 c HA 0.545 nan 4.570 nan 0.000 0.324 201 c C -0.089 173.974 174.090 -0.046 0.000 1.234 201 c CA -1.540 54.756 56.329 -0.055 0.000 1.417 201 c CB 1.745 44.216 42.510 -0.065 0.000 2.101 201 c HN 0.921 9.103 8.230 -0.079 0.000 0.466 202 N N 6.025 124.706 118.700 -0.031 0.000 2.735 202 N HA -0.366 nan 4.740 nan 0.000 0.248 202 N C -0.146 175.346 175.510 -0.031 0.000 1.083 202 N CA 1.263 54.298 53.050 -0.025 0.000 0.703 202 N CB -1.552 36.920 38.487 -0.025 0.000 1.005 202 N HN 1.108 9.474 8.380 -0.024 0.000 0.550 203 G N -7.008 101.769 108.800 -0.039 0.000 2.155 203 G HA2 -0.544 nan 3.960 nan 0.000 0.257 203 G HA3 -0.544 nan 3.960 nan 0.000 0.257 203 G C -1.302 173.543 174.900 -0.092 0.000 0.983 203 G CA 0.292 45.358 45.100 -0.057 0.000 0.676 203 G HN 0.426 8.684 8.290 -0.032 0.013 0.528 210 Q N 1.258 121.033 119.800 -0.042 0.000 2.392 210 Q HA 0.248 nan 4.340 nan 0.000 0.219 210 Q C -0.636 175.364 176.000 0.000 0.000 0.895 210 Q CA -0.037 55.753 55.803 -0.022 0.000 0.929 210 Q CB 2.381 31.089 28.738 -0.050 0.000 1.077 210 Q HN 0.613 8.844 8.270 -0.065 0.000 0.532 211 G N -3.018 105.778 108.800 -0.007 0.000 2.690 211 G HA2 0.584 nan 3.960 nan 0.000 0.293 211 G HA3 0.584 nan 3.960 nan 0.000 0.293 211 G C -3.360 171.606 174.900 0.111 0.000 1.399 211 G CA -0.339 44.791 45.100 0.049 0.000 0.890 211 G HN -0.527 7.748 8.290 -0.025 0.000 0.485 212 I N 0.067 120.760 120.570 0.206 0.000 2.436 212 I HA 0.399 nan 4.170 nan 0.000 0.289 212 I C -0.501 175.800 176.117 0.306 0.000 1.010 212 I CA -1.470 59.949 61.300 0.199 0.000 1.098 212 I CB 3.591 41.658 38.000 0.112 0.000 1.266 212 I HN -0.346 8.081 8.210 0.235 -0.076 0.434 213 V N 7.944 128.038 119.914 0.301 0.000 2.509 213 V HA -0.163 nan 4.120 nan 0.000 0.297 213 V C -0.368 175.772 176.094 0.078 0.000 1.014 213 V CA 1.877 64.267 62.300 0.149 0.000 1.127 213 V CB -1.691 30.234 31.823 0.171 0.000 0.925 213 V HN 0.439 8.782 8.190 0.255 0.000 0.480 214 S N 8.099 123.764 115.700 -0.059 0.000 3.526 214 S HA 0.575 nan 4.470 nan 0.000 0.222 214 S C -1.590 173.141 174.600 0.218 0.000 1.001 214 S CA 0.621 58.949 58.200 0.213 0.000 0.831 214 S CB 2.449 65.783 63.200 0.224 0.000 0.941 214 S HN -0.046 8.016 8.310 -0.414 0.000 0.585 215 W N -2.275 118.923 121.300 -0.170 0.000 2.923 215 W HA 0.294 nan 4.660 nan 0.000 0.373 215 W C -2.429 173.993 176.519 -0.162 0.000 1.205 215 W CA -0.382 56.876 57.345 -0.145 0.000 1.180 215 W CB 1.474 30.850 29.460 -0.140 0.000 1.477 215 W HN -0.064 7.852 8.180 -0.441 0.000 0.581 216 G N -2.662 106.308 108.800 0.283 0.000 2.342 216 G HA2 0.179 nan 3.960 nan 0.000 0.297 216 G HA3 0.179 nan 3.960 nan 0.000 0.297 216 G C -1.837 173.425 174.900 0.602 0.000 1.313 216 G CA 0.222 45.418 45.100 0.160 0.000 0.830 216 G HN -0.166 8.440 8.290 0.527 0.000 0.506 220 c N 1.818 120.487 118.600 0.115 0.000 3.370 220 c HA 0.182 nan 4.570 nan 0.000 0.190 220 c C -1.226 172.916 174.090 0.086 0.000 1.647 220 c CA -1.036 55.352 56.329 0.098 0.000 1.277 220 c CB -1.579 40.976 42.510 0.075 0.000 2.037 220 c HN 0.340 8.630 8.230 0.100 0.000 0.537 221 Q N -1.289 118.559 119.800 0.082 0.000 2.920 221 Q HA 0.066 nan 4.340 nan 0.000 0.255 221 Q C -1.826 174.203 176.000 0.048 0.000 0.976 221 Q CA -0.187 55.656 55.803 0.066 0.000 0.862 221 Q CB 3.236 32.026 28.738 0.086 0.000 1.952 221 Q HN -0.017 8.312 8.270 0.099 0.000 0.489 222 K N 3.304 123.723 120.400 0.033 0.000 2.484 222 K HA -0.286 nan 4.320 nan 0.000 0.280 222 K C 0.018 176.609 176.600 -0.014 0.000 1.013 222 K CA 0.601 56.898 56.287 0.017 0.000 1.029 222 K CB -0.207 32.301 32.500 0.013 0.000 0.902 222 K HN 0.285 8.555 8.250 0.033 0.000 0.481 223 N N 2.235 120.915 118.700 -0.033 0.000 2.753 223 N HA -0.419 nan 4.740 nan 0.000 0.251 223 N C -1.118 174.261 175.510 -0.218 0.000 1.097 223 N CA 1.682 54.672 53.050 -0.100 0.000 0.786 223 N CB -0.539 37.886 38.487 -0.102 0.000 1.137 223 N HN 0.617 8.881 8.380 -0.004 0.113 0.566 224 K N -2.083 118.226 120.400 -0.153 0.000 2.842 224 K HA 0.477 nan 4.320 nan 0.000 0.176 224 K C -2.390 174.222 176.600 0.020 0.000 1.080 224 K CA -3.007 53.149 56.287 -0.218 0.000 0.954 224 K CB 0.561 33.033 32.500 -0.048 0.000 1.203 224 K HN -0.514 7.642 8.250 -0.053 0.062 0.611 225 P HA 0.006 nan 4.420 nan 0.000 0.272 225 P C -0.185 177.166 177.300 0.085 0.000 1.240 225 P CA -0.514 62.638 63.100 0.087 0.000 0.791 225 P CB 0.985 32.715 31.700 0.050 0.000 0.978 226 G N -1.723 107.107 108.800 0.051 0.000 2.491 226 G HA2 0.061 nan 3.960 nan 0.000 0.242 226 G HA3 0.061 nan 3.960 nan 0.000 0.242 226 G C -1.386 173.315 174.900 -0.331 0.000 1.266 226 G CA -0.432 44.558 45.100 -0.183 0.000 0.844 226 G HN -0.293 8.156 8.290 0.123 -0.084 0.571 227 V N 2.494 121.913 119.914 -0.824 0.000 2.513 227 V HA 0.728 nan 4.120 nan 0.000 0.299 227 V C -1.127 174.468 176.094 -0.832 0.000 1.035 227 V CA -0.974 60.822 62.300 -0.840 0.000 0.889 227 V CB 1.399 32.222 31.823 -1.667 0.000 0.988 227 V HN 0.342 7.974 8.190 -0.930 0.000 0.440 228 Y N 4.173 124.341 120.300 -0.220 0.000 2.512 228 Y HA 0.441 nan 4.550 nan 0.000 0.348 228 Y C -0.434 175.466 175.900 -0.001 0.000 0.990 228 Y CA -2.261 55.796 58.100 -0.071 0.000 1.033 228 Y CB 4.134 42.564 38.460 -0.049 0.000 1.259 228 Y HN 0.948 9.224 8.280 -0.006 0.000 0.461 229 T N 4.923 119.591 114.554 0.191 0.000 2.888 229 T HA -0.074 nan 4.350 nan 0.000 0.301 229 T C -0.560 174.252 174.700 0.186 0.000 1.001 229 T CA 1.358 63.560 62.100 0.170 0.000 1.147 229 T CB -0.209 68.718 68.868 0.099 0.000 0.931 229 T HN 0.338 8.692 8.240 0.189 0.000 0.541 230 K N 7.397 127.923 120.400 0.209 0.000 2.171 230 K HA 0.083 nan 4.320 nan 0.000 0.274 230 K C 1.153 177.898 176.600 0.242 0.000 1.110 230 K CA -0.548 55.838 56.287 0.165 0.000 0.952 230 K CB -0.094 32.469 32.500 0.105 0.000 1.309 230 K HN 0.250 8.532 8.250 0.232 0.107 0.414 231 V N 5.275 125.309 119.914 0.200 0.000 2.490 231 V HA -0.367 nan 4.120 nan 0.000 0.250 231 V C 1.233 177.446 176.094 0.199 0.000 1.061 231 V CA 3.828 66.273 62.300 0.243 0.000 1.064 231 V CB -0.702 31.202 31.823 0.136 0.000 0.670 231 V HN 0.321 8.594 8.190 0.139 0.000 0.461 232 c N -2.675 115.983 118.600 0.096 0.000 2.449 232 c HA -0.135 nan 4.570 nan 0.000 0.283 232 c C 1.739 175.825 174.090 -0.007 0.000 1.453 232 c CA 1.342 57.696 56.329 0.042 0.000 1.779 232 c CB -2.136 40.380 42.510 0.011 0.000 1.779 232 c HN 0.383 8.631 8.230 0.080 0.030 0.546 233 N N 1.699 120.351 118.700 -0.079 0.000 2.463 233 N HA -0.064 nan 4.740 nan 0.000 0.181 233 N C 0.496 175.744 175.510 -0.437 0.000 1.078 233 N CA 1.496 54.353 53.050 -0.323 0.000 0.902 233 N CB 0.144 38.287 38.487 -0.574 0.000 0.970 233 N HN -0.313 8.016 8.380 -0.008 0.047 0.451 234 Y N -4.081 116.271 120.300 0.087 0.000 2.557 234 Y HA 0.133 nan 4.550 nan 0.000 0.247 234 Y C 0.211 176.236 175.900 0.209 0.000 1.164 234 Y CA -0.341 57.872 58.100 0.188 0.000 1.218 234 Y CB 0.677 39.271 38.460 0.223 0.000 1.210 234 Y HN -0.051 8.160 8.280 0.163 0.167 0.529 235 V N 1.157 121.194 119.914 0.204 0.000 2.332 235 V HA -0.558 nan 4.120 nan 0.000 0.248 235 V C 1.383 177.536 176.094 0.098 0.000 1.055 235 V CA 4.699 67.074 62.300 0.125 0.000 1.038 235 V CB -0.689 31.171 31.823 0.061 0.000 0.651 235 V HN -0.176 8.093 8.190 0.131 0.000 0.450 236 N N -1.597 117.167 118.700 0.107 0.000 2.188 236 N HA -0.320 nan 4.740 nan 0.000 0.184 236 N C 1.200 176.781 175.510 0.117 0.000 1.018 236 N CA 3.545 56.643 53.050 0.080 0.000 0.858 236 N CB -0.067 38.464 38.487 0.073 0.000 0.989 236 N HN 0.033 8.476 8.380 0.105 0.000 0.426 237 W N 0.728 122.071 121.300 0.072 0.000 2.381 237 W HA -0.274 nan 4.660 nan 0.000 0.301 237 W C 1.293 177.829 176.519 0.027 0.000 1.205 237 W CA 3.296 60.695 57.345 0.090 0.000 1.285 237 W CB 0.055 29.663 29.460 0.248 0.000 1.133 237 W HN -0.425 8.002 8.180 0.412 0.000 0.521 238 I N -0.871 119.661 120.570 -0.063 0.000 2.179 238 I HA -0.743 nan 4.170 nan 0.000 0.242 238 I C 1.979 177.846 176.117 -0.416 0.000 1.088 238 I CA 4.446 65.538 61.300 -0.348 0.000 1.357 238 I CB -0.265 37.688 38.000 -0.079 0.000 1.051 238 I HN 0.317 8.672 8.210 0.242 0.000 0.409 239 Q N -1.056 118.603 119.800 -0.235 0.000 2.050 239 Q HA -0.443 nan 4.340 nan 0.000 0.202 239 Q C 2.784 178.627 176.000 -0.262 0.000 0.980 239 Q CA 3.734 59.401 55.803 -0.226 0.000 0.840 239 Q CB -0.244 28.423 28.738 -0.119 0.000 0.898 239 Q HN -0.036 8.161 8.270 -0.122 0.000 0.424 240 Q N -0.956 118.709 119.800 -0.226 0.000 2.096 240 Q HA -0.378 nan 4.340 nan 0.000 0.204 240 Q C 2.794 178.607 176.000 -0.311 0.000 0.982 240 Q CA 3.501 59.181 55.803 -0.206 0.000 0.850 240 Q CB -0.098 28.564 28.738 -0.127 0.000 0.901 240 Q HN 0.170 8.333 8.270 -0.178 0.000 0.422 241 T N 2.274 116.514 114.554 -0.525 0.000 2.777 241 T HA -0.202 nan 4.350 nan 0.000 0.266 241 T C 2.456 176.810 174.700 -0.576 0.000 1.040 241 T CA 4.350 66.100 62.100 -0.583 0.000 1.141 241 T CB -0.503 67.796 68.868 -0.948 0.000 0.868 241 T HN -0.225 7.633 8.240 -0.636 0.000 0.444 242 I N 1.208 121.314 120.570 -0.773 0.000 2.252 242 I HA -0.387 nan 4.170 nan 0.000 0.245 242 I C 1.571 177.484 176.117 -0.340 0.000 1.102 242 I CA 3.654 64.412 61.300 -0.903 0.000 1.385 242 I CB -0.253 37.162 38.000 -0.975 0.000 1.064 242 I HN 0.098 7.867 8.210 -0.736 0.000 0.414 243 A N -0.042 122.623 122.820 -0.257 0.000 2.015 243 A HA -0.197 nan 4.320 nan 0.000 0.219 243 A C 0.915 178.457 177.584 -0.069 0.000 1.163 243 A CA 2.695 54.658 52.037 -0.124 0.000 0.646 243 A CB -0.552 18.382 19.000 -0.110 0.000 0.806 243 A HN 0.173 8.060 8.150 -0.313 0.076 0.448 244 A N -4.332 118.436 122.820 -0.085 0.000 2.275 244 A HA 0.077 nan 4.320 nan 0.000 0.212 244 A C -0.736 176.867 177.584 0.032 0.000 1.201 244 A CA 0.386 52.406 52.037 -0.030 0.000 0.843 244 A CB 0.577 19.548 19.000 -0.048 0.000 0.873 244 A HN -0.088 7.823 8.150 -0.155 0.146 0.492 245 N N 0.000 118.757 118.700 0.095 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.692 38.487 0.342 0.000 1.341 245 N HN 0.000 8.264 8.380 0.068 0.157 0.667