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 1tfx_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFCGGS LINSQWVVSA AHCYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS 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 0.000 176.094 176.117 -0.038 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 V N 4.407 124.317 119.914 -0.007 0.000 2.481 17 V HA 0.699 4.820 4.120 0.000 0.000 0.286 17 V C 1.185 177.280 176.094 0.002 0.000 1.042 17 V CA 0.733 63.027 62.300 -0.011 0.000 0.928 17 V CB 1.332 33.158 31.823 0.005 0.000 0.986 17 V HN 1.129 nan 8.190 nan 0.000 0.462 18 G N 3.377 112.170 108.800 -0.011 0.000 2.179 18 G HA2 -0.162 3.798 3.960 0.000 0.000 0.260 18 G HA3 -0.162 3.798 3.960 0.000 0.000 0.260 18 G C 0.515 175.422 174.900 0.011 0.000 0.977 18 G CA 0.217 45.310 45.100 -0.013 0.000 0.641 18 G HN 1.298 nan 8.290 nan 0.000 0.533 19 G N -0.673 108.131 108.800 0.006 0.000 2.606 19 G HA2 0.819 4.779 3.960 0.000 0.000 0.262 19 G HA3 0.819 4.779 3.960 0.000 0.000 0.262 19 G C -0.302 174.640 174.900 0.071 0.000 1.394 19 G CA -0.303 44.810 45.100 0.021 0.000 1.044 19 G HN 1.260 nan 8.290 nan 0.000 0.553 20 Y N -3.122 117.161 120.300 -0.029 0.000 2.605 20 Y HA 0.704 5.254 4.550 0.000 0.000 0.343 20 Y C -0.049 175.835 175.900 -0.027 0.000 1.036 20 Y CA -1.516 56.569 58.100 -0.024 0.000 1.065 20 Y CB 0.515 38.964 38.460 -0.018 0.000 1.288 20 Y HN 0.417 nan 8.280 nan 0.000 0.481 21 T N 2.253 116.814 114.554 0.012 0.000 2.870 21 T HA 0.240 4.590 4.350 0.000 0.000 0.300 21 T C -0.095 174.618 174.700 0.021 0.000 0.989 21 T CA -0.227 61.854 62.100 -0.033 0.000 1.139 21 T CB -0.207 68.693 68.868 0.053 0.000 0.920 21 T HN 0.782 nan 8.240 nan 0.000 0.537 22 c N 2.888 121.462 118.600 -0.044 0.000 2.595 22 c HA 0.616 5.187 4.570 0.000 0.000 0.384 22 c C 1.378 175.526 174.090 0.097 0.000 1.289 22 c CA -1.085 55.252 56.329 0.013 0.000 2.372 22 c CB -0.385 42.081 42.510 -0.074 0.000 2.593 22 c HN 1.004 nan 8.230 nan 0.000 0.639 23 A N 1.865 124.702 122.820 0.028 0.000 2.425 23 A HA 0.524 4.844 4.320 0.000 0.000 0.249 23 A C 0.614 178.045 177.584 -0.255 0.000 1.084 23 A CA 0.064 52.068 52.037 -0.055 0.000 0.781 23 A CB -0.060 18.925 19.000 -0.024 0.000 1.019 23 A HN 1.550 nan 8.150 nan 0.000 0.490 24 A N 2.666 125.210 122.820 -0.462 0.000 2.573 24 A HA 0.274 4.595 4.320 0.000 0.000 0.250 24 A C 0.876 178.253 177.584 -0.345 0.000 1.049 24 A CA 0.857 52.445 52.037 -0.750 0.000 0.767 24 A CB -0.995 17.739 19.000 -0.444 0.000 0.965 24 A HN 1.420 nan 8.150 nan 0.000 0.514 25 N N 1.086 119.625 118.700 -0.269 0.000 2.741 25 N HA -0.199 4.542 4.740 0.000 0.000 0.251 25 N C 1.036 176.485 175.510 -0.102 0.000 1.112 25 N CA 1.184 54.170 53.050 -0.107 0.000 0.750 25 N CB -1.330 37.119 38.487 -0.063 0.000 1.119 25 N HN 0.674 nan 8.380 nan 0.000 0.561 26 S N -0.606 115.021 115.700 -0.121 0.000 2.383 26 S HA 0.065 4.535 4.470 0.000 0.000 0.227 26 S C 0.583 175.117 174.600 -0.109 0.000 1.026 26 S CA 0.556 58.705 58.200 -0.085 0.000 0.981 26 S CB 0.195 63.359 63.200 -0.060 0.000 0.818 26 S HN 0.324 nan 8.310 nan 0.000 0.472 27 I N 2.615 123.067 120.570 -0.196 0.000 2.377 27 I HA 0.313 4.484 4.170 0.000 0.000 0.282 27 I C -2.223 173.620 176.117 -0.457 0.000 1.091 27 I CA -2.442 58.605 61.300 -0.423 0.000 1.207 27 I CB 0.321 38.028 38.000 -0.488 0.000 1.429 27 I HN 0.037 nan 8.210 nan 0.000 0.491 28 P HA -0.095 nan 4.420 nan 0.000 0.223 28 P C 1.163 178.399 177.300 -0.107 0.000 1.151 28 P CA 1.161 64.176 63.100 -0.141 0.000 0.787 28 P CB -0.028 31.665 31.700 -0.012 0.000 0.788 29 Y N -1.740 118.584 120.300 0.040 0.000 2.482 29 Y HA 0.313 4.863 4.550 0.001 0.000 0.270 29 Y C 0.975 176.909 175.900 0.057 0.000 1.152 29 Y CA -0.952 57.176 58.100 0.047 0.000 1.292 29 Y CB -1.325 37.157 38.460 0.037 0.000 1.070 29 Y HN -0.167 nan 8.280 nan 0.000 0.528 30 Q N 2.780 122.406 119.800 -0.289 0.000 2.297 30 Q HA 0.398 4.739 4.340 0.000 0.000 0.267 30 Q C -0.468 175.598 176.000 0.109 0.000 1.006 30 Q CA -0.324 55.432 55.803 -0.078 0.000 0.896 30 Q CB 1.194 29.786 28.738 -0.242 0.000 1.186 30 Q HN 0.370 nan 8.270 nan 0.000 0.392 31 V N 1.056 121.078 119.914 0.181 0.000 3.001 31 V HA 0.865 4.986 4.120 0.000 0.000 0.314 31 V C -0.906 175.343 176.094 0.257 0.000 1.099 31 V CA -0.613 61.797 62.300 0.184 0.000 0.989 31 V CB 2.209 34.091 31.823 0.098 0.000 1.040 31 V HN 0.729 nan 8.190 nan 0.000 0.434 32 S N 3.433 119.204 115.700 0.118 0.000 2.478 32 S HA 0.688 5.158 4.470 0.000 0.000 0.312 32 S C -0.750 173.778 174.600 -0.121 0.000 1.094 32 S CA -0.754 57.464 58.200 0.030 0.000 1.081 32 S CB 0.745 63.780 63.200 -0.275 0.000 1.007 32 S HN 0.828 nan 8.310 nan 0.000 0.475 33 L N 5.325 126.402 121.223 -0.243 0.000 2.265 33 L HA 0.488 4.828 4.340 0.000 0.000 0.288 33 L C 0.680 177.436 176.870 -0.189 0.000 1.058 33 L CA -0.560 54.096 54.840 -0.307 0.000 0.809 33 L CB 0.781 42.457 42.059 -0.639 0.000 1.179 33 L HN 0.665 nan 8.230 nan 0.000 0.429 38 G N 0.894 109.665 108.800 -0.048 0.000 2.901 38 G HA2 0.195 4.156 3.960 0.000 0.000 0.194 38 G HA3 0.195 4.156 3.960 0.000 0.000 0.194 38 G C -0.007 174.875 174.900 -0.030 0.000 1.020 38 G CA 0.482 45.556 45.100 -0.042 0.000 0.787 38 G HN 1.930 nan 8.290 nan 0.000 0.477 39 S N -1.062 114.628 115.700 -0.017 0.000 2.611 39 S HA 0.553 5.023 4.470 0.000 0.000 0.268 39 S C -0.862 173.776 174.600 0.064 0.000 1.156 39 S CA -0.095 58.107 58.200 0.004 0.000 0.817 39 S CB 1.611 64.808 63.200 -0.005 0.000 1.122 39 S HN 1.286 nan 8.310 nan 0.000 0.466 40 H N 0.952 119.991 119.070 -0.051 0.000 2.975 40 H HA 0.415 4.971 4.556 0.001 0.000 0.303 40 H C 0.390 175.770 175.328 0.085 0.000 1.023 40 H CA 0.593 56.608 56.048 -0.056 0.000 1.473 40 H CB 0.153 29.815 29.762 -0.167 0.000 1.498 40 H HN 0.640 nan 8.280 nan 0.000 0.549 41 F N 1.458 121.086 119.950 -0.536 0.000 2.747 41 F HA 0.412 4.939 4.527 0.000 0.000 0.305 41 F C -0.340 175.220 175.800 -0.400 0.000 1.065 41 F CA -0.649 57.136 58.000 -0.358 0.000 1.230 41 F CB 0.048 38.934 39.000 -0.190 0.000 1.027 41 F HN 0.466 nan 8.300 nan 0.000 0.607 42 C N 0.311 118.876 119.300 -1.224 0.000 3.332 42 C HA 0.848 5.308 4.460 0.000 0.000 0.329 42 C C 0.592 175.272 174.990 -0.517 0.000 1.434 42 C CA -0.314 58.219 59.018 -0.808 0.000 1.314 42 C CB 1.244 28.444 27.740 -0.900 0.000 1.664 42 C HN 0.713 nan 8.230 nan 0.000 0.457 43 G N -0.671 108.022 108.800 -0.178 0.000 3.016 43 G HA2 0.873 4.833 3.960 0.000 0.000 0.270 43 G HA3 0.873 4.833 3.960 0.000 0.000 0.270 43 G C -0.470 174.419 174.900 -0.018 0.000 1.352 43 G CA 0.069 45.196 45.100 0.045 0.000 1.060 43 G HN 1.491 nan 8.290 nan 0.000 0.538 44 G N -1.926 106.914 108.800 0.067 0.000 2.430 44 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 44 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 44 G C -1.465 173.511 174.900 0.127 0.000 1.330 44 G CA -0.117 45.020 45.100 0.062 0.000 0.813 44 G HN 1.063 nan 8.290 nan 0.000 0.487 45 S N -0.946 114.836 115.700 0.136 0.000 2.541 45 S HA 0.578 5.048 4.470 0.000 0.000 0.280 45 S C -1.191 173.509 174.600 0.167 0.000 1.112 45 S CA -0.506 57.812 58.200 0.197 0.000 0.925 45 S CB 1.861 65.165 63.200 0.173 0.000 1.067 45 S HN 0.783 nan 8.310 nan 0.000 0.479 46 L N 4.364 125.706 121.223 0.200 0.000 2.278 46 L HA 0.475 4.815 4.340 0.000 0.000 0.287 46 L C 0.713 177.666 176.870 0.139 0.000 1.072 46 L CA 0.039 54.977 54.840 0.163 0.000 0.819 46 L CB 0.178 42.334 42.059 0.162 0.000 1.176 46 L HN 0.820 nan 8.230 nan 0.000 0.435 47 I N 1.819 122.467 120.570 0.129 0.000 3.462 47 I HA 0.272 4.442 4.170 0.000 0.000 0.290 47 I C 0.296 176.467 176.117 0.091 0.000 1.236 47 I CA -0.003 61.351 61.300 0.091 0.000 1.418 47 I CB -0.207 37.839 38.000 0.075 0.000 1.102 47 I HN 0.682 nan 8.210 nan 0.000 0.441 48 N N 0.672 119.450 118.700 0.130 0.000 3.127 48 N HA -0.029 4.711 4.740 0.000 0.000 0.239 48 N C 0.324 175.915 175.510 0.136 0.000 1.407 48 N CA 0.238 53.361 53.050 0.122 0.000 0.891 48 N CB 1.234 39.791 38.487 0.118 0.000 1.447 48 N HN -0.031 nan 8.380 nan 0.000 0.507 49 S N -0.233 115.531 115.700 0.107 0.000 2.441 49 S HA -0.284 4.186 4.470 0.000 0.000 0.242 49 S C 1.195 175.836 174.600 0.069 0.000 1.018 49 S CA 1.851 60.101 58.200 0.083 0.000 0.988 49 S CB -0.308 62.931 63.200 0.064 0.000 0.778 49 S HN 0.736 nan 8.310 nan 0.000 0.498 50 Q N -1.368 118.495 119.800 0.106 0.000 2.164 50 Q HA 0.335 4.676 4.340 0.000 0.000 0.226 50 Q C -1.147 174.755 176.000 -0.162 0.000 0.813 50 Q CA -0.470 55.324 55.803 -0.015 0.000 0.978 50 Q CB 0.652 29.381 28.738 -0.014 0.000 1.149 50 Q HN 0.668 nan 8.270 nan 0.000 0.489 51 W N -0.258 121.049 121.300 0.011 0.000 2.915 51 W HA 0.616 5.277 4.660 0.000 0.000 0.337 51 W C -1.054 175.478 176.519 0.021 0.000 1.102 51 W CA -0.671 56.679 57.345 0.008 0.000 1.224 51 W CB 1.663 31.116 29.460 -0.010 0.000 1.416 51 W HN -0.331 nan 8.180 nan 0.000 0.503 52 V N 3.216 123.283 119.914 0.255 0.000 2.735 52 V HA 0.622 4.742 4.120 0.000 0.000 0.310 52 V C -0.579 175.629 176.094 0.191 0.000 1.061 52 V CA -1.166 61.237 62.300 0.172 0.000 0.913 52 V CB 1.859 33.736 31.823 0.090 0.000 1.005 52 V HN 0.286 nan 8.190 nan 0.000 0.428 53 V N 2.327 122.330 119.914 0.149 0.000 2.513 53 V HA 0.843 4.964 4.120 0.000 0.000 0.299 53 V C 0.053 176.198 176.094 0.086 0.000 1.035 53 V CA -0.165 62.217 62.300 0.137 0.000 0.889 53 V CB 1.386 33.284 31.823 0.125 0.000 0.988 53 V HN 0.912 nan 8.190 nan 0.000 0.440 54 S N 1.815 117.550 115.700 0.057 0.000 2.880 54 S HA 0.883 5.353 4.470 0.000 0.000 0.308 54 S C -0.735 173.828 174.600 -0.062 0.000 1.195 54 S CA 0.076 58.268 58.200 -0.014 0.000 0.866 54 S CB 1.750 64.918 63.200 -0.054 0.000 1.254 54 S HN 1.307 nan 8.310 nan 0.000 0.571 55 A N 0.634 123.360 122.820 -0.157 0.000 2.301 55 A HA 0.750 5.070 4.320 0.000 0.000 0.312 55 A C 1.103 178.496 177.584 -0.319 0.000 1.182 55 A CA 0.130 52.017 52.037 -0.251 0.000 0.826 55 A CB 0.569 19.346 19.000 -0.373 0.000 1.134 55 A HN 1.312 nan 8.150 nan 0.000 0.501 56 A N 1.390 123.976 122.820 -0.390 0.000 1.978 56 A HA -0.186 4.135 4.320 0.000 0.000 0.220 56 A C 1.631 178.942 177.584 -0.455 0.000 1.170 56 A CA 1.810 53.543 52.037 -0.506 0.000 0.636 56 A CB -0.965 17.456 19.000 -0.965 0.000 0.810 56 A HN 1.087 nan 8.150 nan 0.000 0.448 57 H N -2.475 116.351 119.070 -0.406 0.000 2.556 57 H HA 0.123 4.679 4.556 0.000 0.000 0.273 57 H C 0.785 176.150 175.328 0.062 0.000 1.030 57 H CA 0.815 56.808 56.048 -0.092 0.000 1.156 57 H CB -0.584 29.205 29.762 0.045 0.000 1.326 57 H HN 0.395 nan 8.280 nan 0.000 0.609 58 C N 0.202 119.424 119.300 -0.130 0.000 3.038 58 C HA 0.110 4.570 4.460 0.000 0.000 0.279 58 C C 0.717 175.848 174.990 0.236 0.000 1.276 58 C CA -0.727 58.322 59.018 0.051 0.000 1.697 58 C CB -1.658 25.979 27.740 -0.172 0.000 2.032 58 C HN 0.605 nan 8.230 nan 0.000 0.636 59 Y N 3.196 123.534 120.300 0.064 0.000 2.986 59 Y HA 0.156 4.707 4.550 0.001 0.000 0.342 59 Y C 0.380 176.324 175.900 0.073 0.000 1.275 59 Y CA 1.132 59.275 58.100 0.072 0.000 1.527 59 Y CB 0.192 38.678 38.460 0.043 0.000 1.296 59 Y HN 0.267 nan 8.280 nan 0.000 0.628 60 K N 1.821 121.520 120.400 -1.168 0.000 2.578 60 K HA 0.173 4.493 4.320 0.000 0.000 0.269 60 K C 0.466 176.541 176.600 -0.874 0.000 0.941 60 K CA 0.001 55.818 56.287 -0.785 0.000 0.847 60 K CB 1.689 33.905 32.500 -0.474 0.000 1.397 60 K HN 0.598 nan 8.250 nan 0.000 0.422 61 S N 1.434 116.868 115.700 -0.443 0.000 2.370 61 S HA -0.092 4.378 4.470 0.000 0.000 0.226 61 S C 0.536 175.034 174.600 -0.171 0.000 1.033 61 S CA 0.709 58.788 58.200 -0.202 0.000 1.011 61 S CB -0.126 63.038 63.200 -0.060 0.000 0.852 61 S HN 0.502 nan 8.310 nan 0.000 0.457 62 R N 0.380 120.771 120.500 -0.182 0.000 2.480 62 R HA 0.731 5.071 4.340 0.000 0.000 0.306 62 R C -1.312 174.913 176.300 -0.124 0.000 0.958 62 R CA -0.316 55.709 56.100 -0.125 0.000 0.861 62 R CB 1.632 31.875 30.300 -0.095 0.000 1.171 62 R HN 0.275 nan 8.270 nan 0.000 0.445 63 I N 1.750 122.278 120.570 -0.071 0.000 2.619 63 I HA 0.259 4.430 4.170 0.000 0.000 0.292 63 I C -0.742 175.366 176.117 -0.015 0.000 1.100 63 I CA -0.796 60.502 61.300 -0.004 0.000 1.043 63 I CB 2.607 40.625 38.000 0.030 0.000 1.239 63 I HN 0.446 nan 8.210 nan 0.000 0.420 64 Q N 4.870 124.665 119.800 -0.009 0.000 2.331 64 Q HA 0.545 4.885 4.340 0.000 0.000 0.267 64 Q C -1.715 174.236 176.000 -0.081 0.000 1.006 64 Q CA -0.673 55.103 55.803 -0.045 0.000 0.818 64 Q CB 2.330 31.034 28.738 -0.057 0.000 1.276 64 Q HN 0.524 nan 8.270 nan 0.000 0.450 65 V N 5.467 125.335 119.914 -0.076 0.000 2.385 65 V HA 0.380 4.500 4.120 0.000 0.000 0.269 65 V C -0.126 175.893 176.094 -0.125 0.000 1.043 65 V CA -0.476 61.773 62.300 -0.085 0.000 0.906 65 V CB 0.918 32.714 31.823 -0.044 0.000 0.995 65 V HN 0.694 nan 8.190 nan 0.000 0.467 66 R N 5.742 126.123 120.500 -0.199 0.000 2.215 66 R HA 0.601 4.941 4.340 0.000 0.000 0.336 66 R C -1.103 175.143 176.300 -0.091 0.000 0.996 66 R CA -0.519 55.411 56.100 -0.284 0.000 0.847 66 R CB 1.225 31.188 30.300 -0.561 0.000 1.127 66 R HN 0.455 nan 8.270 nan 0.000 0.465 70 E N -0.361 119.945 120.200 0.177 0.000 2.312 70 E HA 0.465 4.815 4.350 0.000 0.000 0.259 70 E C 0.141 176.974 176.600 0.387 0.000 1.122 70 E CA -0.539 55.985 56.400 0.206 0.000 0.922 70 E CB 1.752 31.479 29.700 0.045 0.000 1.109 70 E HN 0.358 nan 8.360 nan 0.000 0.442 71 H N -0.181 119.043 119.070 0.258 0.000 1.690 71 H HA 0.045 4.601 4.556 0.000 0.000 0.146 71 H C -0.244 175.287 175.328 0.338 0.000 1.057 71 H CA -0.219 56.012 56.048 0.304 0.000 1.041 71 H CB 0.774 30.623 29.762 0.145 0.000 0.775 71 H HN 0.302 nan 8.280 nan 0.000 0.305 72 N N 2.529 121.299 118.700 0.117 0.000 2.439 72 N HA 0.118 4.858 4.740 0.000 0.000 0.249 72 N C 1.058 176.528 175.510 -0.068 0.000 1.003 72 N CA -0.193 52.856 53.050 -0.002 0.000 0.942 72 N CB 0.749 39.246 38.487 0.018 0.000 1.115 72 N HN 0.537 nan 8.380 nan 0.000 0.505 73 I N -0.626 119.803 120.570 -0.236 0.000 3.444 73 I HA 0.122 4.292 4.170 0.000 0.000 0.287 73 I C -0.018 175.975 176.117 -0.206 0.000 1.302 73 I CA 0.622 61.682 61.300 -0.399 0.000 1.368 73 I CB 0.130 37.635 38.000 -0.824 0.000 1.048 73 I HN 0.133 nan 8.210 nan 0.000 0.487 74 D N 0.804 121.138 120.400 -0.110 0.000 2.433 74 D HA 0.294 4.934 4.640 0.000 0.000 0.211 74 D C 0.291 176.582 176.300 -0.014 0.000 1.114 74 D CA 0.430 54.398 54.000 -0.054 0.000 0.837 74 D CB 1.642 42.420 40.800 -0.037 0.000 0.984 74 D HN 0.192 nan 8.370 nan 0.000 0.505 75 V N 1.409 121.322 119.914 -0.002 0.000 2.876 75 V HA 0.243 4.363 4.120 0.000 0.000 0.312 75 V C -0.696 175.424 176.094 0.043 0.000 1.085 75 V CA -0.989 61.324 62.300 0.022 0.000 0.945 75 V CB 3.078 34.916 31.823 0.024 0.000 1.017 75 V HN -0.107 nan 8.190 nan 0.000 0.428 76 L N 3.327 124.575 121.223 0.042 0.000 2.342 76 L HA 0.392 4.733 4.340 0.000 0.000 0.285 76 L C 0.987 177.880 176.870 0.038 0.000 1.095 76 L CA 0.830 55.697 54.840 0.045 0.000 0.843 76 L CB 0.422 42.488 42.059 0.012 0.000 1.201 76 L HN 0.757 nan 8.230 nan 0.000 0.445 77 E N 3.007 123.240 120.200 0.056 0.000 2.276 77 E HA 0.233 4.583 4.350 0.000 0.000 0.193 77 E C 1.361 177.983 176.600 0.037 0.000 0.983 77 E CA 0.637 57.069 56.400 0.054 0.000 0.861 77 E CB 0.212 29.962 29.700 0.082 0.000 0.817 77 E HN 0.987 nan 8.360 nan 0.000 0.485 78 G N 1.014 109.833 108.800 0.032 0.000 2.238 78 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 78 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 78 G C 0.832 175.746 174.900 0.024 0.000 0.996 78 G CA 0.319 45.425 45.100 0.011 0.000 0.632 78 G HN 0.243 nan 8.290 nan 0.000 0.503 79 N N 1.009 119.739 118.700 0.051 0.000 2.446 79 N HA 0.268 5.008 4.740 0.000 0.000 0.179 79 N C 0.801 176.360 175.510 0.083 0.000 1.054 79 N CA 0.725 53.810 53.050 0.057 0.000 0.905 79 N CB 0.134 38.657 38.487 0.059 0.000 0.973 79 N HN 0.635 nan 8.380 nan 0.000 0.448 80 E N 0.767 121.041 120.200 0.124 0.000 2.428 80 E HA 0.117 4.467 4.350 0.000 0.000 0.257 80 E C -0.291 176.437 176.600 0.213 0.000 1.197 80 E CA 0.427 56.950 56.400 0.206 0.000 0.974 80 E CB 0.452 30.380 29.700 0.380 0.000 0.976 80 E HN 0.117 nan 8.360 nan 0.000 0.463 81 Q N 0.575 120.553 119.800 0.297 0.000 2.274 81 Q HA 0.360 4.700 4.340 0.000 0.000 0.268 81 Q C -1.429 174.837 176.000 0.444 0.000 1.015 81 Q CA -0.568 55.398 55.803 0.272 0.000 0.775 81 Q CB 1.277 30.098 28.738 0.138 0.000 1.256 81 Q HN 0.331 nan 8.270 nan 0.000 0.442 82 F N 3.469 123.413 119.950 -0.010 0.000 2.361 82 F HA 0.550 5.077 4.527 0.000 0.000 0.364 82 F C -0.099 175.691 175.800 -0.017 0.000 1.117 82 F CA -1.000 56.991 58.000 -0.016 0.000 1.071 82 F CB 0.724 39.713 39.000 -0.019 0.000 1.188 82 F HN 0.314 nan 8.300 nan 0.000 0.464 83 I N 3.567 124.203 120.570 0.111 0.000 2.534 83 I HA 0.298 4.469 4.170 0.000 0.000 0.288 83 I C -0.464 175.657 176.117 0.006 0.000 1.077 83 I CA -0.895 60.435 61.300 0.050 0.000 1.051 83 I CB 1.758 39.772 38.000 0.023 0.000 1.234 83 I HN 0.323 nan 8.210 nan 0.000 0.425 84 N N 3.624 122.324 118.700 0.000 0.000 2.525 84 N HA 0.419 5.159 4.740 0.000 0.000 0.271 84 N C -0.072 175.408 175.510 -0.049 0.000 1.194 84 N CA -0.256 52.781 53.050 -0.022 0.000 0.964 84 N CB 1.479 39.957 38.487 -0.015 0.000 1.126 84 N HN 0.722 nan 8.380 nan 0.000 0.452 85 A N 0.662 123.448 122.820 -0.057 0.000 2.440 85 A HA 0.479 4.799 4.320 0.000 0.000 0.251 85 A C 0.972 178.505 177.584 -0.085 0.000 1.089 85 A CA 0.103 52.090 52.037 -0.083 0.000 0.779 85 A CB 0.127 19.087 19.000 -0.066 0.000 1.022 85 A HN 0.758 nan 8.150 nan 0.000 0.492 86 A N 2.823 125.568 122.820 -0.125 0.000 1.924 86 A HA 0.259 4.579 4.320 0.000 0.000 0.211 86 A C 0.956 178.488 177.584 -0.087 0.000 1.198 86 A CA 0.902 52.876 52.037 -0.105 0.000 0.657 86 A CB 0.081 18.999 19.000 -0.137 0.000 0.852 86 A HN 0.738 nan 8.150 nan 0.000 0.454 87 K N -0.776 119.546 120.400 -0.129 0.000 2.385 87 K HA 0.738 5.059 4.320 0.000 0.000 0.248 87 K C -1.688 174.906 176.600 -0.011 0.000 0.955 87 K CA -0.381 55.872 56.287 -0.056 0.000 0.816 87 K CB 2.388 34.848 32.500 -0.068 0.000 1.250 87 K HN 0.163 nan 8.250 nan 0.000 0.434 88 I N 3.515 124.146 120.570 0.101 0.000 2.517 88 I HA 0.329 4.499 4.170 0.000 0.000 0.280 88 I C -0.998 175.278 176.117 0.264 0.000 1.061 88 I CA -0.457 60.954 61.300 0.185 0.000 1.091 88 I CB 1.164 39.290 38.000 0.209 0.000 1.205 88 I HN 0.390 nan 8.210 nan 0.000 0.459 89 I N 5.348 126.081 120.570 0.270 0.000 2.362 89 I HA 0.359 4.529 4.170 0.000 0.000 0.289 89 I C 0.462 176.763 176.117 0.306 0.000 0.994 89 I CA -0.463 61.001 61.300 0.274 0.000 1.158 89 I CB 1.997 40.173 38.000 0.292 0.000 1.315 89 I HN 0.498 nan 8.210 nan 0.000 0.451 90 T N 1.374 116.056 114.554 0.213 0.000 2.928 90 T HA 0.256 4.606 4.350 0.000 0.000 0.284 90 T C -0.042 174.768 174.700 0.183 0.000 1.008 90 T CA -0.657 61.533 62.100 0.150 0.000 1.057 90 T CB 1.432 70.315 68.868 0.024 0.000 1.018 90 T HN 0.468 nan 8.240 nan 0.000 0.493 91 H N 3.541 122.572 119.070 -0.064 0.000 3.004 91 H HA 0.084 4.640 4.556 0.000 0.000 0.316 91 H C -1.291 174.017 175.328 -0.034 0.000 1.014 91 H CA -1.446 54.452 56.048 -0.251 0.000 1.454 91 H CB 1.172 30.564 29.762 -0.618 0.000 1.472 91 H HN 0.458 nan 8.280 nan 0.000 0.571 92 P HA -0.170 nan 4.420 nan 0.000 0.217 92 P C 0.216 177.516 177.300 0.001 0.000 1.148 92 P CA 1.449 64.488 63.100 -0.102 0.000 0.834 92 P CB 0.269 31.893 31.700 -0.126 0.000 0.783 93 N N -1.497 117.263 118.700 0.099 0.000 2.314 93 N HA 0.054 4.795 4.740 0.000 0.000 0.200 93 N C 0.112 175.744 175.510 0.202 0.000 1.135 93 N CA -0.401 52.767 53.050 0.196 0.000 0.835 93 N CB -0.550 38.091 38.487 0.258 0.000 0.989 93 N HN 0.067 nan 8.380 nan 0.000 0.478 94 F N 2.109 122.109 119.950 0.084 0.000 2.602 94 F HA 0.085 4.612 4.527 0.000 0.000 0.385 94 F C 0.315 176.118 175.800 0.005 0.000 1.063 94 F CA -0.596 57.416 58.000 0.020 0.000 1.233 94 F CB 0.255 39.258 39.000 0.006 0.000 1.067 94 F HN -0.000 nan 8.300 nan 0.000 0.564 95 N N 4.515 122.753 118.700 -0.770 0.000 2.476 95 N HA 0.223 4.964 4.740 0.000 0.000 0.257 95 N C 0.899 175.740 175.510 -1.115 0.000 0.970 95 N CA 0.216 52.850 53.050 -0.694 0.000 0.938 95 N CB 1.489 39.778 38.487 -0.330 0.000 1.144 95 N HN 0.854 nan 8.380 nan 0.000 0.500 96 G N 3.176 111.400 108.800 -0.960 0.000 2.470 96 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 96 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 96 G C 1.097 175.804 174.900 -0.322 0.000 1.121 96 G CA 0.544 45.276 45.100 -0.613 0.000 0.766 96 G HN 0.637 nan 8.290 nan 0.000 0.553 97 N N -0.497 118.025 118.700 -0.296 0.000 2.336 97 N HA -0.007 4.733 4.740 0.000 0.000 0.177 97 N C 2.252 177.626 175.510 -0.227 0.000 1.018 97 N CA 1.383 54.307 53.050 -0.210 0.000 0.878 97 N CB 0.118 38.509 38.487 -0.161 0.000 0.997 97 N HN 0.363 nan 8.380 nan 0.000 0.433 98 T N -1.856 112.554 114.554 -0.240 0.000 3.014 98 T HA 0.268 4.618 4.350 0.000 0.000 0.250 98 T C 0.827 175.397 174.700 -0.218 0.000 1.060 98 T CA -0.110 61.861 62.100 -0.214 0.000 1.040 98 T CB 0.088 68.872 68.868 -0.140 0.000 0.971 98 T HN 0.125 nan 8.240 nan 0.000 0.497 99 L N 0.386 121.490 121.223 -0.198 0.000 4.560 99 L HA -0.140 4.200 4.340 0.000 0.000 0.415 99 L C -0.153 176.816 176.870 0.167 0.000 1.123 99 L CA 0.393 55.253 54.840 0.033 0.000 0.991 99 L CB -2.157 39.843 42.059 -0.099 0.000 2.127 99 L HN 0.354 nan 8.230 nan 0.000 0.765 100 D N 1.333 121.759 120.400 0.043 0.000 2.389 100 D HA 0.237 4.877 4.640 0.000 0.000 0.247 100 D C 0.706 177.100 176.300 0.158 0.000 1.128 100 D CA 0.686 54.740 54.000 0.089 0.000 0.884 100 D CB 0.273 41.085 40.800 0.020 0.000 1.194 100 D HN 0.288 nan 8.370 nan 0.000 0.441 101 N N 2.382 121.156 118.700 0.124 0.000 2.726 101 N HA -0.206 4.534 4.740 0.000 0.000 0.253 101 N C -1.190 174.310 175.510 -0.017 0.000 1.059 101 N CA 0.224 53.241 53.050 -0.055 0.000 0.701 101 N CB -0.520 37.857 38.487 -0.185 0.000 0.899 101 N HN 0.389 nan 8.380 nan 0.000 0.548 102 D N 1.482 121.892 120.400 0.017 0.000 2.845 102 D HA 0.293 4.933 4.640 0.000 0.000 0.235 102 D C -0.340 175.804 176.300 -0.259 0.000 1.158 102 D CA 0.150 54.105 54.000 -0.075 0.000 0.990 102 D CB -0.015 40.870 40.800 0.142 0.000 1.094 102 D HN 0.467 nan 8.370 nan 0.000 0.486 103 I N 0.888 121.219 120.570 -0.399 0.000 2.785 103 I HA 0.504 4.675 4.170 0.000 0.000 0.302 103 I C -1.374 174.634 176.117 -0.182 0.000 1.069 103 I CA -1.059 60.031 61.300 -0.350 0.000 1.045 103 I CB 2.002 39.640 38.000 -0.602 0.000 1.236 103 I HN 0.042 nan 8.210 nan 0.000 0.429 104 M N 7.320 126.931 119.600 0.018 0.000 2.413 104 M HA 0.483 4.963 4.480 0.000 0.000 0.287 104 M C -2.390 174.074 176.300 0.274 0.000 1.186 104 M CA -0.563 54.844 55.300 0.178 0.000 0.927 104 M CB 2.116 34.760 32.600 0.075 0.000 1.715 104 M HN 0.480 nan 8.290 nan 0.000 0.478 105 L N 5.274 126.721 121.223 0.374 0.000 2.329 105 L HA 0.655 4.995 4.340 0.000 0.000 0.279 105 L C -1.152 175.936 176.870 0.364 0.000 1.014 105 L CA -0.766 54.296 54.840 0.370 0.000 0.814 105 L CB 2.096 44.341 42.059 0.309 0.000 1.257 105 L HN 0.709 nan 8.230 nan 0.000 0.424 106 I N 3.401 124.145 120.570 0.291 0.000 2.436 106 I HA 0.303 4.474 4.170 0.000 0.000 0.289 106 I C -0.281 175.703 176.117 -0.222 0.000 1.010 106 I CA -0.633 60.705 61.300 0.063 0.000 1.098 106 I CB 2.050 40.066 38.000 0.026 0.000 1.266 106 I HN 0.475 nan 8.210 nan 0.000 0.434 107 K N 7.446 127.463 120.400 -0.638 0.000 2.253 107 K HA 0.474 4.794 4.320 0.000 0.000 0.277 107 K C -0.741 175.518 176.600 -0.569 0.000 1.053 107 K CA -0.549 55.022 56.287 -1.193 0.000 0.892 107 K CB 0.759 32.365 32.500 -1.490 0.000 1.102 107 K HN 0.581 nan 8.250 nan 0.000 0.469 108 L N 3.898 124.858 121.223 -0.439 0.000 2.453 108 L HA -0.024 4.317 4.340 0.000 0.000 0.272 108 L C 1.730 178.481 176.870 -0.200 0.000 1.182 108 L CA -0.166 54.537 54.840 -0.228 0.000 0.858 108 L CB 1.122 43.099 42.059 -0.136 0.000 1.120 108 L HN 0.874 nan 8.230 nan 0.000 0.474 109 S N 0.469 116.090 115.700 -0.131 0.000 2.419 109 S HA -0.069 4.402 4.470 0.000 0.000 0.233 109 S C 0.699 175.256 174.600 -0.071 0.000 1.016 109 S CA 0.389 58.531 58.200 -0.097 0.000 0.974 109 S CB -0.042 63.121 63.200 -0.062 0.000 0.786 109 S HN 0.607 nan 8.310 nan 0.000 0.492 110 S N 2.218 117.884 115.700 -0.058 0.000 2.536 110 S HA 0.611 5.081 4.470 0.000 0.000 0.287 110 S C -3.063 171.519 174.600 -0.030 0.000 1.101 110 S CA -1.343 56.836 58.200 -0.034 0.000 0.950 110 S CB 1.870 65.062 63.200 -0.013 0.000 1.056 110 S HN 0.080 nan 8.310 nan 0.000 0.481 111 P HA 0.265 nan 4.420 nan 0.000 0.271 111 P C -0.887 176.421 177.300 0.013 0.000 1.220 111 P CA -0.069 63.031 63.100 0.000 0.000 0.768 111 P CB 0.314 32.021 31.700 0.012 0.000 0.848 112 A N 3.421 126.254 122.820 0.022 0.000 2.425 112 A HA 0.261 4.581 4.320 0.000 0.000 0.249 112 A C 0.386 177.992 177.584 0.037 0.000 1.084 112 A CA 0.244 52.301 52.037 0.034 0.000 0.781 112 A CB -0.338 18.688 19.000 0.044 0.000 1.019 112 A HN 0.461 nan 8.150 nan 0.000 0.490 113 T N 3.395 117.971 114.554 0.036 0.000 2.779 113 T HA 0.420 4.770 4.350 0.000 0.000 0.296 113 T C 0.156 174.879 174.700 0.039 0.000 0.938 113 T CA 0.453 62.573 62.100 0.033 0.000 1.119 113 T CB -0.405 68.481 68.868 0.029 0.000 0.891 113 T HN 0.408 nan 8.240 nan 0.000 0.526 114 L N 3.841 125.087 121.223 0.038 0.000 2.365 114 L HA 0.608 4.948 4.340 0.000 0.000 0.267 114 L C 0.456 177.348 176.870 0.037 0.000 1.033 114 L CA -1.057 53.808 54.840 0.042 0.000 0.802 114 L CB 0.982 43.070 42.059 0.048 0.000 1.267 114 L HN 0.749 nan 8.230 nan 0.000 0.457 115 N N -0.353 118.370 118.700 0.040 0.000 4.231 115 N HA -0.153 4.587 4.740 0.000 0.000 0.325 115 N C 0.050 175.578 175.510 0.029 0.000 2.212 115 N CA 0.598 53.669 53.050 0.034 0.000 2.807 115 N CB -0.230 38.275 38.487 0.029 0.000 0.342 115 N HN 0.910 nan 8.380 nan 0.000 0.599 116 S N 1.053 116.769 115.700 0.028 0.000 3.467 116 S HA -0.334 4.136 4.470 0.000 0.000 0.248 116 S C 1.120 175.730 174.600 0.017 0.000 1.578 116 S CA 1.794 60.006 58.200 0.020 0.000 3.513 116 S CB -0.962 62.247 63.200 0.016 0.000 0.732 116 S HN 0.698 nan 8.310 nan 0.000 0.470 117 R N 0.474 120.985 120.500 0.019 0.000 2.189 117 R HA 0.300 4.641 4.340 0.000 0.000 0.203 117 R C -0.049 176.266 176.300 0.024 0.000 1.012 117 R CA 1.231 57.340 56.100 0.017 0.000 1.015 117 R CB 0.448 30.762 30.300 0.023 0.000 0.938 117 R HN 0.347 nan 8.270 nan 0.000 0.472 118 V N 0.789 120.725 119.914 0.038 0.000 2.487 118 V HA 0.724 4.845 4.120 0.000 0.000 0.298 118 V C -0.408 175.725 176.094 0.065 0.000 1.028 118 V CA -0.843 61.488 62.300 0.052 0.000 0.860 118 V CB 1.501 33.360 31.823 0.059 0.000 0.991 118 V HN 0.233 nan 8.190 nan 0.000 0.427 119 A N 2.903 125.778 122.820 0.092 0.000 2.602 119 A HA 0.950 5.270 4.320 0.000 0.000 0.290 119 A C -0.177 177.510 177.584 0.172 0.000 1.114 119 A CA -0.167 51.940 52.037 0.117 0.000 0.683 119 A CB 1.914 20.985 19.000 0.118 0.000 1.281 119 A HN 0.960 nan 8.150 nan 0.000 0.416 120 T N -1.841 112.797 114.554 0.141 0.000 2.902 120 T HA 0.639 4.989 4.350 0.000 0.000 0.280 120 T C -0.341 174.413 174.700 0.090 0.000 0.992 120 T CA -0.477 61.700 62.100 0.128 0.000 1.015 120 T CB 1.326 70.242 68.868 0.081 0.000 1.044 120 T HN 1.683 nan 8.240 nan 0.000 0.520 121 V N 0.961 120.868 119.914 -0.011 0.000 2.628 121 V HA 0.584 4.705 4.120 0.000 0.000 0.306 121 V C 0.199 176.219 176.094 -0.124 0.000 1.045 121 V CA -0.638 61.532 62.300 -0.217 0.000 0.905 121 V CB 2.070 33.520 31.823 -0.621 0.000 0.997 121 V HN 1.171 nan 8.190 nan 0.000 0.436 122 S N 5.356 120.983 115.700 -0.122 0.000 2.564 122 S HA 0.493 4.963 4.470 0.000 0.000 0.278 122 S C -0.171 174.391 174.600 -0.065 0.000 1.333 122 S CA -0.334 57.824 58.200 -0.070 0.000 1.048 122 S CB 0.320 63.486 63.200 -0.056 0.000 0.900 122 S HN 0.591 nan 8.310 nan 0.000 0.505 123 L N 5.475 126.678 121.223 -0.034 0.000 2.436 123 L HA 0.342 4.682 4.340 0.000 0.000 0.265 123 L C -1.732 175.127 176.870 -0.017 0.000 1.168 123 L CA -1.954 52.876 54.840 -0.016 0.000 0.815 123 L CB 0.452 42.510 42.059 -0.001 0.000 1.109 123 L HN 0.462 nan 8.230 nan 0.000 0.462 124 P HA 0.122 nan 4.420 nan 0.000 0.271 124 P C -0.747 176.548 177.300 -0.008 0.000 1.233 124 P CA -0.056 63.038 63.100 -0.011 0.000 0.764 124 P CB 0.701 32.399 31.700 -0.003 0.000 0.825 128 c N 2.153 120.740 118.600 -0.023 0.000 2.676 128 c HA 0.730 5.300 4.570 0.000 0.000 0.416 128 c C 1.465 175.538 174.090 -0.028 0.000 1.299 128 c CA 0.197 56.511 56.329 -0.026 0.000 2.048 128 c CB -0.564 41.929 42.510 -0.030 0.000 2.713 128 c HN 1.105 nan 8.230 nan 0.000 0.624 129 A N 2.370 125.171 122.820 -0.032 0.000 2.363 129 A HA 0.631 4.951 4.320 0.000 0.000 0.270 129 A C 0.447 178.008 177.584 -0.038 0.000 1.121 129 A CA 0.056 52.071 52.037 -0.038 0.000 0.800 129 A CB 0.220 19.190 19.000 -0.049 0.000 1.052 129 A HN 1.263 nan 8.150 nan 0.000 0.493 133 G N -0.444 108.316 108.800 -0.065 0.000 2.220 133 G HA2 -0.160 3.800 3.960 0.000 0.000 0.269 133 G HA3 -0.160 3.800 3.960 0.000 0.000 0.269 133 G C 0.570 175.435 174.900 -0.060 0.000 0.977 133 G CA 1.220 46.283 45.100 -0.061 0.000 0.634 133 G HN 1.800 nan 8.290 nan 0.000 0.539 134 T N 1.354 115.871 114.554 -0.063 0.000 2.834 134 T HA 0.402 4.752 4.350 0.000 0.000 0.298 134 T C 0.323 174.981 174.700 -0.070 0.000 0.966 134 T CA 0.197 62.263 62.100 -0.057 0.000 1.141 134 T CB 1.613 70.448 68.868 -0.056 0.000 0.905 134 T HN 0.412 nan 8.240 nan 0.000 0.535 135 E N 1.508 121.678 120.200 -0.050 0.000 2.313 135 E HA 0.347 4.697 4.350 0.000 0.000 0.276 135 E C -0.721 175.852 176.600 -0.045 0.000 1.031 135 E CA -0.554 55.820 56.400 -0.043 0.000 0.857 135 E CB 0.456 30.151 29.700 -0.009 0.000 1.040 135 E HN 0.696 nan 8.360 nan 0.000 0.408 136 c N 3.038 121.605 118.600 -0.054 0.000 3.154 136 c HA 0.562 5.133 4.570 0.000 0.000 0.312 136 c C -1.047 173.029 174.090 -0.023 0.000 1.349 136 c CA -0.983 55.312 56.329 -0.056 0.000 1.518 136 c CB 1.010 43.452 42.510 -0.114 0.000 1.934 136 c HN 0.711 nan 8.230 nan 0.000 0.462 137 L N 1.892 123.109 121.223 -0.011 0.000 2.333 137 L HA 0.772 5.113 4.340 0.000 0.000 0.280 137 L C -0.955 175.913 176.870 -0.003 0.000 1.004 137 L CA -0.206 54.645 54.840 0.020 0.000 0.820 137 L CB 0.725 42.821 42.059 0.062 0.000 1.247 137 L HN 0.612 nan 8.230 nan 0.000 0.416 138 I N 4.038 124.597 120.570 -0.018 0.000 2.433 138 I HA 0.663 4.833 4.170 0.000 0.000 0.292 138 I C -0.271 175.815 176.117 -0.051 0.000 1.001 138 I CA -0.333 60.954 61.300 -0.022 0.000 1.119 138 I CB 1.885 39.877 38.000 -0.013 0.000 1.289 138 I HN 0.703 nan 8.210 nan 0.000 0.438 139 S N 3.243 118.906 115.700 -0.061 0.000 2.627 139 S HA 1.029 5.499 4.470 0.000 0.000 0.283 139 S C -0.380 174.105 174.600 -0.191 0.000 1.127 139 S CA -0.746 57.348 58.200 -0.175 0.000 0.863 139 S CB 2.478 65.542 63.200 -0.227 0.000 1.121 139 S HN 1.165 nan 8.310 nan 0.000 0.479 140 G N -0.490 108.091 108.800 -0.366 0.000 2.320 140 G HA2 0.343 4.304 3.960 0.000 0.000 0.297 140 G HA3 0.343 4.304 3.960 0.000 0.000 0.297 140 G C -1.450 173.190 174.900 -0.434 0.000 1.344 140 G CA -0.800 44.108 45.100 -0.320 0.000 0.851 140 G HN 0.639 nan 8.290 nan 0.000 0.567 141 W N 1.048 122.323 121.300 -0.041 0.000 2.991 141 W HA 0.393 5.053 4.660 0.000 0.000 0.391 141 W C 1.131 177.663 176.519 0.022 0.000 1.054 141 W CA -0.062 57.197 57.345 -0.143 0.000 1.856 141 W CB 0.905 30.053 29.460 -0.520 0.000 1.132 141 W HN 0.825 nan 8.180 nan 0.000 0.601 142 G N 1.295 110.256 108.800 0.267 0.000 2.651 142 G HA2 -0.074 3.886 3.960 0.000 0.000 0.260 142 G HA3 -0.074 3.886 3.960 0.000 0.000 0.260 142 G C 0.199 175.106 174.900 0.012 0.000 1.216 142 G CA -0.337 44.935 45.100 0.287 0.000 0.913 142 G HN -0.061 nan 8.290 nan 0.000 0.535 143 N N -0.982 117.576 118.700 -0.237 0.000 2.237 143 N HA -0.077 4.663 4.740 0.000 0.000 0.245 143 N C 1.590 176.908 175.510 -0.319 0.000 1.239 143 N CA 1.019 53.630 53.050 -0.732 0.000 0.842 143 N CB 0.779 38.962 38.487 -0.507 0.000 1.089 143 N HN 0.527 nan 8.380 nan 0.000 0.454 144 T N -1.030 113.336 114.554 -0.313 0.000 3.001 144 T HA 0.206 4.556 4.350 0.000 0.000 0.251 144 T C 0.221 174.858 174.700 -0.105 0.000 1.040 144 T CA 0.113 62.119 62.100 -0.156 0.000 0.985 144 T CB 0.185 68.978 68.868 -0.124 0.000 1.011 144 T HN 0.367 nan 8.240 nan 0.000 0.509 145 K N 2.365 122.696 120.400 -0.116 0.000 2.293 145 K HA 0.402 4.723 4.320 0.000 0.000 0.267 145 K C 0.725 177.307 176.600 -0.030 0.000 1.010 145 K CA -0.182 56.071 56.287 -0.057 0.000 0.875 145 K CB 1.661 34.134 32.500 -0.045 0.000 1.106 145 K HN 0.232 nan 8.250 nan 0.000 0.450 146 S N 0.341 116.037 115.700 -0.007 0.000 2.515 146 S HA -0.131 4.340 4.470 0.000 0.000 0.231 146 S C 1.679 176.294 174.600 0.025 0.000 0.987 146 S CA 1.017 59.226 58.200 0.016 0.000 0.936 146 S CB 0.108 63.323 63.200 0.025 0.000 0.766 146 S HN 0.529 nan 8.310 nan 0.000 0.528 147 S N 1.036 116.746 115.700 0.017 0.000 2.783 147 S HA 0.501 4.971 4.470 0.000 0.000 0.205 147 S C 1.448 176.063 174.600 0.026 0.000 0.910 147 S CA 0.428 58.641 58.200 0.023 0.000 0.861 147 S CB -0.637 62.573 63.200 0.017 0.000 0.830 147 S HN 0.576 nan 8.310 nan 0.000 0.630 148 G N 0.695 109.507 108.800 0.020 0.000 3.152 148 G HA2 0.529 4.489 3.960 0.000 0.000 0.157 148 G HA3 0.529 4.489 3.960 0.000 0.000 0.157 148 G C -0.725 174.194 174.900 0.031 0.000 1.786 148 G CA 0.056 45.173 45.100 0.029 0.000 1.055 148 G HN 0.611 nan 8.290 nan 0.000 0.528 149 S N -1.974 113.744 115.700 0.031 0.000 2.548 149 S HA 0.588 5.058 4.470 0.000 0.000 0.278 149 S C -1.135 173.468 174.600 0.004 0.000 1.150 149 S CA -0.381 57.833 58.200 0.023 0.000 0.907 149 S CB 1.711 65.016 63.200 0.176 0.000 1.108 149 S HN 0.792 nan 8.310 nan 0.000 0.459 150 S N 1.657 117.262 115.700 -0.157 0.000 2.543 150 S HA 0.691 5.161 4.470 0.000 0.000 0.273 150 S C -2.327 172.071 174.600 -0.336 0.000 1.152 150 S CA -0.450 57.695 58.200 -0.091 0.000 0.910 150 S CB 0.678 63.838 63.200 -0.066 0.000 1.105 150 S HN 0.548 nan 8.310 nan 0.000 0.465 151 Y N 4.284 124.606 120.300 0.037 0.000 2.328 151 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 151 Y C -1.685 174.237 175.900 0.037 0.000 0.958 151 Y CA -1.582 56.545 58.100 0.046 0.000 1.167 151 Y CB 1.339 39.832 38.460 0.055 0.000 1.151 151 Y HN 0.523 nan 8.280 nan 0.000 0.470 152 P HA 0.138 nan 4.420 nan 0.000 0.271 152 P C -0.189 177.193 177.300 0.137 0.000 1.233 152 P CA -0.083 63.062 63.100 0.075 0.000 0.789 152 P CB 1.668 33.382 31.700 0.022 0.000 0.951 153 S N -0.461 115.292 115.700 0.089 0.000 2.539 153 S HA 0.182 4.652 4.470 0.000 0.000 0.226 153 S C 0.794 175.457 174.600 0.104 0.000 1.054 153 S CA -0.151 58.088 58.200 0.065 0.000 0.910 153 S CB 0.071 63.277 63.200 0.010 0.000 0.818 153 S HN 0.318 nan 8.310 nan 0.000 0.490 154 L N 2.731 123.954 121.223 -0.000 0.000 2.289 154 L HA 0.463 4.803 4.340 0.000 0.000 0.285 154 L C -0.315 176.421 176.870 -0.222 0.000 1.049 154 L CA -0.880 53.810 54.840 -0.250 0.000 0.804 154 L CB 0.807 42.682 42.059 -0.307 0.000 1.195 154 L HN 0.147 nan 8.230 nan 0.000 0.428 155 L N 3.585 124.589 121.223 -0.365 0.000 2.593 155 L HA -0.039 4.301 4.340 0.000 0.000 0.287 155 L C 0.010 176.614 176.870 -0.444 0.000 1.243 155 L CA 0.934 55.334 54.840 -0.733 0.000 0.890 155 L CB 0.099 41.791 42.059 -0.610 0.000 1.134 155 L HN 0.526 nan 8.230 nan 0.000 0.502 156 Q N 3.758 123.262 119.800 -0.494 0.000 2.266 156 Q HA 0.432 4.773 4.340 0.000 0.000 0.261 156 Q C -1.006 174.739 176.000 -0.424 0.000 0.985 156 Q CA -0.363 55.214 55.803 -0.377 0.000 0.873 156 Q CB 1.927 30.501 28.738 -0.273 0.000 1.306 156 Q HN 0.726 nan 8.270 nan 0.000 0.447 157 c N 1.885 120.131 118.600 -0.591 0.000 2.561 157 c HA 0.810 5.380 4.570 0.000 0.000 0.319 157 c C -0.910 172.852 174.090 -0.545 0.000 1.198 157 c CA -0.571 55.380 56.329 -0.632 0.000 1.665 157 c CB 1.396 43.360 42.510 -0.910 0.000 2.258 157 c HN 0.765 nan 8.230 nan 0.000 0.493 158 L N 3.268 124.385 121.223 -0.177 0.000 2.543 158 L HA 0.502 4.842 4.340 0.000 0.000 0.265 158 L C -1.189 175.749 176.870 0.114 0.000 0.945 158 L CA -0.174 54.688 54.840 0.037 0.000 0.869 158 L CB 1.124 43.206 42.059 0.038 0.000 1.294 158 L HN 0.659 nan 8.230 nan 0.000 0.405 159 K N 4.311 124.833 120.400 0.204 0.000 2.183 159 K HA 0.906 5.226 4.320 0.000 0.000 0.274 159 K C -0.786 175.945 176.600 0.218 0.000 1.009 159 K CA -0.330 56.056 56.287 0.165 0.000 0.888 159 K CB 1.762 34.361 32.500 0.165 0.000 1.078 159 K HN 0.711 nan 8.250 nan 0.000 0.459 160 A N 3.746 126.618 122.820 0.086 0.000 2.572 160 A HA 0.662 4.983 4.320 0.000 0.000 0.295 160 A C -2.837 174.622 177.584 -0.209 0.000 1.072 160 A CA -1.529 50.472 52.037 -0.060 0.000 0.691 160 A CB 1.649 20.603 19.000 -0.077 0.000 1.291 160 A HN 0.487 nan 8.150 nan 0.000 0.404 161 P HA 0.476 nan 4.420 nan 0.000 0.290 161 P C -0.535 176.613 177.300 -0.253 0.000 1.283 161 P CA -0.392 62.555 63.100 -0.256 0.000 0.869 161 P CB 1.516 33.077 31.700 -0.233 0.000 1.100 162 V N 3.096 122.905 119.914 -0.175 0.000 2.585 162 V HA 0.040 4.160 4.120 0.000 0.000 0.296 162 V C 0.930 176.949 176.094 -0.125 0.000 1.035 162 V CA 0.181 62.394 62.300 -0.144 0.000 1.084 162 V CB -0.265 31.494 31.823 -0.105 0.000 0.953 162 V HN 0.335 nan 8.190 nan 0.000 0.483 163 L N 4.138 125.297 121.223 -0.106 0.000 2.360 163 L HA 0.479 4.819 4.340 0.000 0.000 0.271 163 L C 0.752 177.591 176.870 -0.052 0.000 1.057 163 L CA -0.441 54.349 54.840 -0.083 0.000 0.803 163 L CB 1.826 43.839 42.059 -0.075 0.000 1.207 163 L HN 0.798 nan 8.230 nan 0.000 0.445 164 S N -0.965 114.710 115.700 -0.042 0.000 2.560 164 S HA -0.055 4.416 4.470 0.000 0.000 0.284 164 S C 0.681 175.269 174.600 -0.019 0.000 1.327 164 S CA -0.481 57.701 58.200 -0.029 0.000 1.055 164 S CB 1.080 64.265 63.200 -0.025 0.000 0.868 164 S HN 0.739 nan 8.310 nan 0.000 0.506 165 D N 2.220 122.612 120.400 -0.013 0.000 2.190 165 D HA -0.161 4.480 4.640 0.000 0.000 0.200 165 D C 1.936 178.237 176.300 0.002 0.000 0.992 165 D CA 1.851 55.849 54.000 -0.003 0.000 0.854 165 D CB -0.331 40.467 40.800 -0.003 0.000 0.936 165 D HN 0.584 nan 8.370 nan 0.000 0.462 166 S N -0.833 114.865 115.700 -0.004 0.000 2.344 166 S HA -0.183 4.287 4.470 0.000 0.000 0.217 166 S C 2.159 176.756 174.600 -0.005 0.000 1.033 166 S CA 2.370 60.569 58.200 -0.003 0.000 1.017 166 S CB -0.684 62.513 63.200 -0.006 0.000 0.941 166 S HN 0.467 nan 8.310 nan 0.000 0.430 167 S N 0.572 116.264 115.700 -0.012 0.000 2.387 167 S HA -0.193 4.277 4.470 0.000 0.000 0.230 167 S C 2.269 176.858 174.600 -0.019 0.000 1.035 167 S CA 1.333 59.521 58.200 -0.020 0.000 1.014 167 S CB -1.689 61.496 63.200 -0.025 0.000 0.836 167 S HN 0.726 nan 8.310 nan 0.000 0.466 168 c N 2.335 120.934 118.600 -0.001 0.000 2.413 168 c HA -0.069 4.502 4.570 0.000 0.000 0.277 168 c C 2.740 176.870 174.090 0.066 0.000 1.228 168 c CA 1.497 57.846 56.329 0.033 0.000 1.731 168 c CB -1.283 41.243 42.510 0.027 0.000 2.042 168 c HN 0.665 nan 8.230 nan 0.000 0.468 169 K N 0.351 120.780 120.400 0.049 0.000 2.147 169 K HA -0.135 4.185 4.320 0.000 0.000 0.205 169 K C 2.395 179.014 176.600 0.031 0.000 1.049 169 K CA 1.597 57.920 56.287 0.060 0.000 0.936 169 K CB -0.322 32.203 32.500 0.042 0.000 0.722 169 K HN 0.586 nan 8.250 nan 0.000 0.446 170 S N 0.367 116.065 115.700 -0.004 0.000 2.382 170 S HA -0.125 4.345 4.470 0.000 0.000 0.228 170 S C 1.941 176.491 174.600 -0.083 0.000 1.027 170 S CA 1.669 59.851 58.200 -0.030 0.000 0.991 170 S CB -0.119 63.063 63.200 -0.031 0.000 0.823 170 S HN 0.193 nan 8.310 nan 0.000 0.469 171 S N -0.227 115.386 115.700 -0.146 0.000 2.368 171 S HA 0.051 4.522 4.470 0.000 0.000 0.224 171 S C -0.157 174.092 174.600 -0.585 0.000 1.029 171 S CA 0.838 58.806 58.200 -0.387 0.000 0.988 171 S CB -0.261 62.648 63.200 -0.485 0.000 0.838 171 S HN 0.697 nan 8.310 nan 0.000 0.462 172 Y N 0.833 121.088 120.300 -0.075 0.000 2.748 172 Y HA 0.405 4.955 4.550 0.000 0.000 0.359 172 Y C -2.949 172.950 175.900 -0.002 0.000 1.030 172 Y CA -3.042 55.015 58.100 -0.071 0.000 1.169 172 Y CB 0.219 38.647 38.460 -0.052 0.000 1.127 172 Y HN 0.010 nan 8.280 nan 0.000 0.644 173 P HA 0.043 nan 4.420 nan 0.000 0.260 173 P C 0.960 178.315 177.300 0.092 0.000 1.185 173 P CA 1.334 64.481 63.100 0.078 0.000 0.763 173 P CB 0.628 32.359 31.700 0.052 0.000 0.776 174 G N 3.258 112.104 108.800 0.076 0.000 2.203 174 G HA2 -0.319 3.642 3.960 0.000 0.000 0.263 174 G HA3 -0.319 3.642 3.960 0.000 0.000 0.263 174 G C 0.664 175.608 174.900 0.074 0.000 1.012 174 G CA 0.229 45.367 45.100 0.063 0.000 0.749 174 G HN 0.613 nan 8.290 nan 0.000 0.512 175 Q N -1.304 118.565 119.800 0.115 0.000 2.245 175 Q HA 0.294 4.635 4.340 0.000 0.000 0.236 175 Q C 0.643 176.746 176.000 0.172 0.000 0.842 175 Q CA -0.166 55.713 55.803 0.127 0.000 0.945 175 Q CB 1.069 29.915 28.738 0.180 0.000 1.122 175 Q HN 0.500 nan 8.270 nan 0.000 0.506 176 I N 2.609 123.273 120.570 0.157 0.000 2.331 176 I HA 0.154 4.324 4.170 0.000 0.000 0.292 176 I C 0.881 177.053 176.117 0.092 0.000 0.998 176 I CA 0.076 61.460 61.300 0.140 0.000 1.267 176 I CB 0.966 39.031 38.000 0.109 0.000 1.386 176 I HN 0.037 nan 8.210 nan 0.000 0.476 177 T N 1.374 115.983 114.554 0.092 0.000 2.923 177 T HA 0.483 4.833 4.350 0.000 0.000 0.281 177 T C 1.173 175.900 174.700 0.045 0.000 0.995 177 T CA -0.310 61.825 62.100 0.059 0.000 0.985 177 T CB 1.598 70.501 68.868 0.059 0.000 1.114 177 T HN 0.679 nan 8.240 nan 0.000 0.548 178 G N 0.123 108.936 108.800 0.022 0.000 2.776 178 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 178 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 178 G C 0.875 175.770 174.900 -0.008 0.000 1.145 178 G CA -0.186 44.915 45.100 0.001 0.000 0.791 178 G HN 0.716 nan 8.290 nan 0.000 0.530 179 N N 0.144 118.859 118.700 0.024 0.000 2.238 179 N HA 0.255 4.995 4.740 0.000 0.000 0.222 179 N C -0.031 175.546 175.510 0.111 0.000 1.133 179 N CA 0.196 53.276 53.050 0.050 0.000 0.854 179 N CB 0.545 39.098 38.487 0.110 0.000 1.041 179 N HN 0.310 nan 8.380 nan 0.000 0.510 180 M N 0.909 120.557 119.600 0.079 0.000 2.518 180 M HA 0.531 5.012 4.480 0.000 0.000 0.300 180 M C -0.752 175.569 176.300 0.035 0.000 1.175 180 M CA -0.804 54.540 55.300 0.073 0.000 0.890 180 M CB 3.092 35.741 32.600 0.081 0.000 1.710 180 M HN -0.098 nan 8.290 nan 0.000 0.453 181 I N -1.591 119.001 120.570 0.035 0.000 2.686 181 I HA 0.689 4.860 4.170 0.000 0.000 0.295 181 I C -1.274 174.871 176.117 0.047 0.000 1.114 181 I CA -0.697 60.618 61.300 0.025 0.000 1.038 181 I CB 2.048 40.058 38.000 0.018 0.000 1.238 181 I HN 0.632 nan 8.210 nan 0.000 0.420 182 c N 4.548 123.160 118.600 0.019 0.000 2.401 182 c HA 0.713 5.283 4.570 0.000 0.000 0.365 182 c C 0.247 174.349 174.090 0.020 0.000 1.250 182 c CA -0.256 56.099 56.329 0.044 0.000 2.131 182 c CB 0.945 43.461 42.510 0.010 0.000 2.445 182 c HN 0.566 nan 8.230 nan 0.000 0.550 183 V N 4.239 124.197 119.914 0.073 0.000 2.445 183 V HA 0.339 4.459 4.120 0.000 0.000 0.283 183 V C -0.836 175.225 176.094 -0.055 0.000 1.014 183 V CA -0.250 61.971 62.300 -0.132 0.000 0.852 183 V CB 0.305 31.840 31.823 -0.479 0.000 1.021 183 V HN 0.686 nan 8.190 nan 0.000 0.435 184 F N 3.904 123.871 119.950 0.028 0.000 2.408 184 F HA 0.486 5.013 4.527 0.001 0.000 0.344 184 F C 1.122 176.930 175.800 0.012 0.000 1.112 184 F CA -0.712 57.297 58.000 0.016 0.000 1.096 184 F CB 1.483 40.492 39.000 0.015 0.000 1.129 184 F HN 0.288 nan 8.300 nan 0.000 0.486 185 L N 1.884 123.190 121.223 0.137 0.000 2.610 185 L HA 0.035 4.376 4.340 0.000 0.000 0.232 185 L C 1.625 178.540 176.870 0.075 0.000 1.149 185 L CA 0.610 55.493 54.840 0.072 0.000 0.872 185 L CB -0.271 41.803 42.059 0.025 0.000 0.992 185 L HN 0.626 nan 8.230 nan 0.000 0.447 186 E N 0.608 120.875 120.200 0.111 0.000 2.472 186 E HA 0.164 4.515 4.350 0.000 0.000 0.196 186 E C 0.774 177.408 176.600 0.057 0.000 1.033 186 E CA 0.510 56.951 56.400 0.068 0.000 0.886 186 E CB 0.631 30.366 29.700 0.058 0.000 0.944 186 E HN 0.328 nan 8.360 nan 0.000 0.492 187 G N 2.781 111.635 108.800 0.089 0.000 3.439 187 G HA2 -0.245 3.715 3.960 0.000 0.000 0.684 187 G HA3 -0.245 3.715 3.960 0.000 0.000 0.684 187 G C -0.639 174.279 174.900 0.031 0.000 1.005 187 G CA -0.087 45.056 45.100 0.071 0.000 0.837 187 G HN 0.125 nan 8.290 nan 0.000 0.470 188 K N 0.552 120.955 120.400 0.006 0.000 7.194 188 K HA -0.011 4.310 4.320 0.000 0.000 0.590 188 K C -0.107 176.604 176.600 0.185 0.000 2.578 188 K CA 1.640 57.960 56.287 0.055 0.000 2.000 188 K CB 0.018 32.489 32.500 -0.049 0.000 1.952 188 K HN 1.148 nan 8.250 nan 0.000 0.278 189 D N -0.810 119.682 120.400 0.154 0.000 2.913 189 D HA 0.193 4.833 4.640 0.000 0.000 0.293 189 D C -0.985 175.394 176.300 0.132 0.000 1.238 189 D CA 0.274 54.377 54.000 0.171 0.000 0.738 189 D CB 0.786 41.670 40.800 0.141 0.000 1.254 189 D HN 0.409 nan 8.370 nan 0.000 0.429 190 S N -0.433 115.359 115.700 0.153 0.000 2.646 190 S HA 0.812 5.283 4.470 0.000 0.000 0.273 190 S C 0.176 174.827 174.600 0.085 0.000 1.168 190 S CA -0.344 57.928 58.200 0.121 0.000 1.013 190 S CB 1.410 64.713 63.200 0.172 0.000 1.098 190 S HN 0.855 nan 8.310 nan 0.000 0.544 191 c N -1.386 117.266 118.600 0.087 0.000 3.253 191 c HA 0.445 5.015 4.570 0.000 0.000 0.362 191 c C -1.631 172.543 174.090 0.140 0.000 1.487 191 c CA -0.547 55.838 56.329 0.092 0.000 1.179 191 c CB 0.474 43.016 42.510 0.054 0.000 1.660 191 c HN 0.966 nan 8.230 nan 0.000 0.438 192 Q N 0.906 120.809 119.800 0.172 0.000 2.264 192 Q HA 0.416 4.757 4.340 0.000 0.000 0.296 192 Q C 0.914 177.118 176.000 0.341 0.000 1.103 192 Q CA 2.065 58.012 55.803 0.240 0.000 0.967 192 Q CB 0.056 28.945 28.738 0.251 0.000 1.090 192 Q HN 1.541 nan 8.270 nan 0.000 0.379 193 G N 2.636 111.611 108.800 0.291 0.000 2.229 193 G HA2 -0.174 3.786 3.960 0.000 0.000 0.189 193 G HA3 -0.174 3.786 3.960 0.000 0.000 0.189 193 G C 0.378 175.478 174.900 0.333 0.000 1.000 193 G CA 0.021 45.334 45.100 0.353 0.000 0.663 193 G HN 0.595 nan 8.290 nan 0.000 0.493 194 D N 0.925 121.464 120.400 0.231 0.000 2.366 194 D HA 0.191 4.831 4.640 0.000 0.000 0.205 194 D C 1.267 177.642 176.300 0.125 0.000 1.022 194 D CA 0.536 54.645 54.000 0.182 0.000 0.868 194 D CB 0.238 41.124 40.800 0.143 0.000 0.953 194 D HN 0.297 nan 8.370 nan 0.000 0.514 195 S N -0.222 115.544 115.700 0.111 0.000 2.599 195 S HA 0.222 4.692 4.470 0.000 0.000 0.303 195 S C 1.576 176.147 174.600 -0.049 0.000 1.267 195 S CA 0.998 59.232 58.200 0.057 0.000 1.055 195 S CB 0.696 63.953 63.200 0.096 0.000 0.790 195 S HN 0.510 nan 8.310 nan 0.000 0.500 196 G N 2.458 111.230 108.800 -0.047 0.000 2.284 196 G HA2 -0.215 3.746 3.960 0.000 0.000 0.247 196 G HA3 -0.215 3.746 3.960 0.000 0.000 0.247 196 G C 0.505 175.422 174.900 0.029 0.000 1.012 196 G CA 0.082 45.149 45.100 -0.054 0.000 0.618 196 G HN 1.191 nan 8.290 nan 0.000 0.521 197 G N 0.988 109.828 108.800 0.067 0.000 2.690 197 G HA2 0.464 4.425 3.960 0.000 0.000 0.239 197 G HA3 0.464 4.425 3.960 0.000 0.000 0.239 197 G C -1.965 173.006 174.900 0.118 0.000 1.233 197 G CA 0.153 45.313 45.100 0.100 0.000 0.847 197 G HN 0.404 nan 8.290 nan 0.000 0.588 198 P HA 0.376 nan 4.420 nan 0.000 0.282 198 P C -0.657 176.682 177.300 0.065 0.000 1.249 198 P CA -0.545 62.628 63.100 0.121 0.000 0.806 198 P CB 1.709 33.559 31.700 0.249 0.000 0.984 199 V N 3.521 123.435 119.914 0.000 0.000 2.385 199 V HA 0.180 4.301 4.120 0.000 0.000 0.277 199 V C -0.358 175.686 176.094 -0.083 0.000 1.012 199 V CA -0.524 61.715 62.300 -0.101 0.000 0.832 199 V CB 1.678 33.351 31.823 -0.251 0.000 1.028 199 V HN 0.226 nan 8.190 nan 0.000 0.436 200 V N 3.815 123.694 119.914 -0.059 0.000 2.347 200 V HA 0.411 4.531 4.120 0.000 0.000 0.280 200 V C -0.038 176.019 176.094 -0.062 0.000 1.021 200 V CA -0.381 61.869 62.300 -0.085 0.000 0.847 200 V CB 1.427 33.178 31.823 -0.119 0.000 0.990 200 V HN 0.901 nan 8.190 nan 0.000 0.444 201 c N 4.686 123.244 118.600 -0.071 0.000 2.319 201 c HA 0.479 5.050 4.570 0.000 0.000 0.323 201 c C 0.547 174.609 174.090 -0.046 0.000 1.277 201 c CA -1.208 55.088 56.329 -0.055 0.000 1.517 201 c CB 0.207 42.679 42.510 -0.063 0.000 2.206 201 c HN 0.947 nan 8.230 nan 0.000 0.486 202 N N 1.911 120.593 118.700 -0.031 0.000 2.686 202 N HA -0.171 4.569 4.740 0.000 0.000 0.261 202 N C 1.042 176.533 175.510 -0.033 0.000 1.001 202 N CA 1.717 54.753 53.050 -0.024 0.000 0.764 202 N CB -1.213 37.260 38.487 -0.024 0.000 0.898 202 N HN 1.629 nan 8.380 nan 0.000 0.544 203 G N -1.219 107.558 108.800 -0.038 0.000 2.203 203 G HA2 -0.353 3.608 3.960 0.000 0.000 0.263 203 G HA3 -0.353 3.608 3.960 0.000 0.000 0.263 203 G C 0.061 174.906 174.900 -0.092 0.000 1.012 203 G CA 1.171 46.235 45.100 -0.059 0.000 0.749 203 G HN 0.653 nan 8.290 nan 0.000 0.512 210 Q N 2.278 122.051 119.800 -0.044 0.000 2.324 210 Q HA 0.507 4.847 4.340 0.000 0.000 0.207 210 Q C 0.648 176.649 176.000 0.002 0.000 0.928 210 Q CA 0.999 56.786 55.803 -0.026 0.000 0.890 210 Q CB 1.272 29.977 28.738 -0.055 0.000 1.001 210 Q HN 0.758 nan 8.270 nan 0.000 0.517 211 G N -0.011 108.783 108.800 -0.010 0.000 2.642 211 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 211 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 211 G C -1.283 173.682 174.900 0.108 0.000 1.341 211 G CA -0.561 44.570 45.100 0.051 0.000 0.916 211 G HN 0.017 nan 8.290 nan 0.000 0.474 212 I N 0.671 121.356 120.570 0.192 0.000 2.465 212 I HA 0.260 4.431 4.170 0.000 0.000 0.291 212 I C 0.010 176.282 176.117 0.258 0.000 1.014 212 I CA -1.049 60.356 61.300 0.175 0.000 1.093 212 I CB 2.351 40.402 38.000 0.084 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.027 125.089 119.914 0.246 0.000 2.599 213 V HA 0.018 4.138 4.120 0.000 0.000 0.300 213 V C 0.716 176.834 176.094 0.040 0.000 1.034 213 V CA 0.777 63.145 62.300 0.114 0.000 1.115 213 V CB 0.901 32.809 31.823 0.142 0.000 0.934 213 V HN 0.986 nan 8.190 nan 0.000 0.485 214 S N 4.388 120.036 115.700 -0.086 0.000 3.829 214 S HA 0.378 4.849 4.470 0.000 0.000 0.201 214 S C -0.239 174.477 174.600 0.194 0.000 1.005 214 S CA 0.019 58.321 58.200 0.170 0.000 0.935 214 S CB 0.587 63.892 63.200 0.175 0.000 1.181 214 S HN 0.876 nan 8.310 nan 0.000 0.622 215 W N 0.455 121.651 121.300 -0.173 0.000 2.961 215 W HA 0.682 5.342 4.660 0.000 0.000 0.368 215 W C -0.506 175.904 176.519 -0.183 0.000 1.213 215 W CA -0.504 56.749 57.345 -0.153 0.000 1.173 215 W CB 0.411 29.785 29.460 -0.143 0.000 1.487 215 W HN 0.724 nan 8.180 nan 0.000 0.585 216 G N -0.196 108.742 108.800 0.230 0.000 2.387 216 G HA2 0.439 4.399 3.960 0.000 0.000 0.294 216 G HA3 0.439 4.399 3.960 0.000 0.000 0.294 216 G C -2.492 172.733 174.900 0.541 0.000 1.509 216 G CA -0.859 44.304 45.100 0.105 0.000 0.806 216 G HN 0.418 nan 8.290 nan 0.000 0.546 220 c N 1.029 119.700 118.600 0.119 0.000 3.206 220 c HA 0.769 5.339 4.570 0.000 0.000 0.206 220 c C -0.513 173.629 174.090 0.087 0.000 1.836 220 c CA -0.560 55.828 56.329 0.099 0.000 1.382 220 c CB -0.887 41.668 42.510 0.076 0.000 2.405 220 c HN 0.573 nan 8.230 nan 0.000 0.516 221 Q N 0.326 120.180 119.800 0.090 0.000 2.852 221 Q HA 0.142 4.483 4.340 0.000 0.000 0.250 221 Q C -1.040 174.998 176.000 0.063 0.000 0.988 221 Q CA -0.405 55.443 55.803 0.076 0.000 0.905 221 Q CB 0.953 29.747 28.738 0.093 0.000 1.896 221 Q HN 0.537 nan 8.270 nan 0.000 0.464 222 K N 1.824 122.252 120.400 0.046 0.000 2.489 222 K HA -0.034 4.286 4.320 0.000 0.000 0.278 222 K C 0.713 177.320 176.600 0.010 0.000 1.000 222 K CA 0.941 57.247 56.287 0.033 0.000 1.012 222 K CB 0.177 32.692 32.500 0.024 0.000 0.903 222 K HN 0.756 nan 8.250 nan 0.000 0.485 223 N N 1.875 120.574 118.700 -0.002 0.000 2.815 223 N HA -0.170 4.570 4.740 0.000 0.000 0.247 223 N C -1.074 174.357 175.510 -0.131 0.000 1.030 223 N CA 0.878 53.895 53.050 -0.055 0.000 0.881 223 N CB -0.143 38.305 38.487 -0.064 0.000 1.134 223 N HN 0.509 nan 8.380 nan 0.000 0.582 224 K N 0.825 121.187 120.400 -0.064 0.000 2.682 224 K HA 0.343 4.663 4.320 0.000 0.000 0.189 224 K C -2.276 174.375 176.600 0.085 0.000 1.062 224 K CA -1.189 55.054 56.287 -0.074 0.000 0.997 224 K CB 1.600 34.136 32.500 0.059 0.000 1.405 224 K HN 0.302 nan 8.250 nan 0.000 0.588 225 P HA 0.047 nan 4.420 nan 0.000 0.275 225 P C 0.311 177.661 177.300 0.083 0.000 1.270 225 P CA -0.224 62.937 63.100 0.101 0.000 0.791 225 P CB 0.775 32.513 31.700 0.063 0.000 1.089 226 G N -0.721 108.106 108.800 0.046 0.000 2.356 226 G HA2 0.455 4.416 3.960 0.000 0.000 0.298 226 G HA3 0.455 4.416 3.960 0.000 0.000 0.298 226 G C -0.585 174.071 174.900 -0.406 0.000 1.145 226 G CA -0.500 44.478 45.100 -0.205 0.000 0.850 226 G HN 0.297 nan 8.290 nan 0.000 0.487 227 V N 2.687 122.087 119.914 -0.857 0.000 2.383 227 V HA 0.351 4.471 4.120 0.000 0.000 0.275 227 V C -0.707 174.898 176.094 -0.816 0.000 1.036 227 V CA -0.573 61.193 62.300 -0.890 0.000 0.889 227 V CB -0.039 30.758 31.823 -1.711 0.000 0.985 227 V HN 0.589 nan 8.190 nan 0.000 0.459 228 Y N 1.219 121.378 120.300 -0.235 0.000 2.549 228 Y HA 0.500 5.051 4.550 0.000 0.000 0.339 228 Y C 0.925 176.807 175.900 -0.030 0.000 1.053 228 Y CA -0.989 57.053 58.100 -0.097 0.000 1.105 228 Y CB 1.431 39.853 38.460 -0.063 0.000 1.258 228 Y HN 0.486 nan 8.280 nan 0.000 0.478 229 T N 2.028 116.684 114.554 0.169 0.000 2.814 229 T HA 0.082 4.432 4.350 0.000 0.000 0.297 229 T C 0.067 174.879 174.700 0.186 0.000 0.956 229 T CA -0.638 61.559 62.100 0.163 0.000 1.123 229 T CB 0.089 69.018 68.868 0.101 0.000 0.902 229 T HN 0.386 nan 8.240 nan 0.000 0.528 230 K N 4.262 124.778 120.400 0.195 0.000 2.095 230 K HA 0.130 4.451 4.320 0.000 0.000 0.258 230 K C 1.154 177.872 176.600 0.196 0.000 1.120 230 K CA -0.289 56.077 56.287 0.132 0.000 1.026 230 K CB -0.363 32.168 32.500 0.051 0.000 1.256 230 K HN 0.398 nan 8.250 nan 0.000 0.360 231 V N 3.306 123.336 119.914 0.193 0.000 2.380 231 V HA -0.404 3.716 4.120 0.000 0.000 0.251 231 V C 2.402 178.605 176.094 0.181 0.000 1.063 231 V CA 2.057 64.506 62.300 0.248 0.000 1.055 231 V CB -1.152 30.755 31.823 0.140 0.000 0.657 231 V HN 1.021 nan 8.190 nan 0.000 0.455 232 c N 0.491 119.128 118.600 0.061 0.000 2.410 232 c HA -0.127 4.443 4.570 0.000 0.000 0.281 232 c C 2.260 176.312 174.090 -0.063 0.000 1.318 232 c CA 0.848 57.181 56.329 0.006 0.000 1.776 232 c CB -1.751 40.749 42.510 -0.018 0.000 1.942 232 c HN 0.582 nan 8.230 nan 0.000 0.508 233 N N 0.173 118.750 118.700 -0.206 0.000 2.550 233 N HA 0.040 4.780 4.740 0.000 0.000 0.186 233 N C 0.429 175.563 175.510 -0.627 0.000 1.110 233 N CA 0.915 53.672 53.050 -0.489 0.000 0.912 233 N CB -0.357 37.666 38.487 -0.773 0.000 0.968 233 N HN 0.811 nan 8.380 nan 0.000 0.448 234 Y N -1.555 118.782 120.300 0.063 0.000 2.682 234 Y HA 0.276 4.826 4.550 0.000 0.000 0.251 234 Y C 1.588 177.622 175.900 0.224 0.000 1.172 234 Y CA -0.383 57.815 58.100 0.164 0.000 1.186 234 Y CB 0.013 38.566 38.460 0.156 0.000 1.216 234 Y HN -0.213 nan 8.280 nan 0.000 0.540 235 V N 0.181 120.220 119.914 0.208 0.000 2.287 235 V HA -0.347 3.773 4.120 0.000 0.000 0.248 235 V C 1.459 177.625 176.094 0.120 0.000 1.053 235 V CA 2.607 64.991 62.300 0.140 0.000 1.027 235 V CB -0.586 31.276 31.823 0.065 0.000 0.646 235 V HN 0.489 nan 8.190 nan 0.000 0.447 236 N N -0.864 117.912 118.700 0.127 0.000 2.216 236 N HA -0.181 4.559 4.740 0.000 0.000 0.183 236 N C 1.472 177.055 175.510 0.122 0.000 1.017 236 N CA 1.406 54.512 53.050 0.093 0.000 0.861 236 N CB -0.396 38.142 38.487 0.085 0.000 0.986 236 N HN 0.687 nan 8.380 nan 0.000 0.428 237 W N 2.005 123.351 121.300 0.077 0.000 2.335 237 W HA -0.052 4.608 4.660 0.000 0.000 0.311 237 W C 1.608 178.145 176.519 0.029 0.000 1.213 237 W CA 1.251 58.654 57.345 0.098 0.000 1.274 237 W CB -0.422 29.186 29.460 0.246 0.000 1.148 237 W HN -0.048 nan 8.180 nan 0.000 0.498 238 I N 0.623 121.142 120.570 -0.085 0.000 2.142 238 I HA -0.395 3.776 4.170 0.000 0.000 0.240 238 I C 2.668 178.533 176.117 -0.420 0.000 1.078 238 I CA 1.880 62.933 61.300 -0.412 0.000 1.343 238 I CB -0.969 36.985 38.000 -0.076 0.000 1.046 238 I HN 0.146 nan 8.210 nan 0.000 0.405 239 Q N 0.390 120.057 119.800 -0.221 0.000 2.062 239 Q HA -0.323 4.018 4.340 0.000 0.000 0.209 239 Q C 2.264 178.109 176.000 -0.258 0.000 0.996 239 Q CA 1.974 57.653 55.803 -0.206 0.000 0.859 239 Q CB -0.304 28.372 28.738 -0.104 0.000 0.920 239 Q HN 0.611 nan 8.270 nan 0.000 0.415 240 Q N -0.404 119.251 119.800 -0.241 0.000 2.046 240 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 240 Q C 2.225 178.026 176.000 -0.332 0.000 0.975 240 Q CA 1.767 57.435 55.803 -0.226 0.000 0.836 240 Q CB -0.072 28.574 28.738 -0.153 0.000 0.896 240 Q HN 0.358 nan 8.270 nan 0.000 0.428 241 T N 1.413 115.647 114.554 -0.532 0.000 2.622 241 T HA -0.174 4.176 4.350 0.000 0.000 0.266 241 T C 1.872 176.173 174.700 -0.666 0.000 1.047 241 T CA 1.332 63.057 62.100 -0.626 0.000 1.159 241 T CB -0.313 67.959 68.868 -0.995 0.000 0.863 241 T HN 0.202 nan 8.240 nan 0.000 0.422 242 I N 1.395 121.431 120.570 -0.890 0.000 2.127 242 I HA -0.217 3.953 4.170 0.000 0.000 0.241 242 I C 3.020 178.853 176.117 -0.474 0.000 1.075 242 I CA 1.319 61.957 61.300 -1.103 0.000 1.334 242 I CB -0.677 36.692 38.000 -1.052 0.000 1.040 242 I HN 0.216 nan 8.210 nan 0.000 0.405 243 A N 0.694 123.318 122.820 -0.328 0.000 1.940 243 A HA -0.153 4.167 4.320 0.000 0.000 0.219 243 A C 2.327 179.849 177.584 -0.105 0.000 1.176 243 A CA 2.051 53.987 52.037 -0.167 0.000 0.631 243 A CB -0.651 18.265 19.000 -0.140 0.000 0.814 243 A HN 0.487 nan 8.150 nan 0.000 0.446 244 A N -1.415 121.329 122.820 -0.127 0.000 2.275 244 A HA 0.246 4.566 4.320 0.000 0.000 0.212 244 A C 0.783 178.366 177.584 -0.003 0.000 1.201 244 A CA -0.128 51.872 52.037 -0.061 0.000 0.843 244 A CB -0.079 18.877 19.000 -0.072 0.000 0.873 244 A HN 0.545 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.722 118.700 0.037 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.172 53.050 0.203 0.000 0.885 245 N CB 0.000 38.687 38.487 0.333 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667