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 1avw_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 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 0.000 176.097 176.117 -0.033 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 17 V N 4.459 124.372 119.914 -0.002 0.000 2.407 17 V HA 0.666 4.786 4.120 0.001 0.000 0.278 17 V C 1.190 177.289 176.094 0.009 0.000 1.037 17 V CA 0.665 62.964 62.300 -0.001 0.000 0.900 17 V CB 1.196 33.028 31.823 0.014 0.000 0.983 17 V HN 1.137 nan 8.190 nan 0.000 0.459 18 G N 3.612 112.411 108.800 -0.003 0.000 2.143 18 G HA2 -0.144 3.817 3.960 0.001 0.000 0.248 18 G HA3 -0.144 3.817 3.960 0.001 0.000 0.248 18 G C 0.456 175.368 174.900 0.019 0.000 0.991 18 G CA 0.153 45.252 45.100 -0.000 0.000 0.689 18 G HN 1.274 nan 8.290 nan 0.000 0.522 19 G N -0.752 108.049 108.800 0.002 0.000 2.606 19 G HA2 0.864 4.824 3.960 0.001 0.000 0.262 19 G HA3 0.864 4.824 3.960 0.001 0.000 0.262 19 G C -0.286 174.642 174.900 0.046 0.000 1.394 19 G CA -0.368 44.724 45.100 -0.013 0.000 1.044 19 G HN 1.214 nan 8.290 nan 0.000 0.553 20 Y N -3.124 117.164 120.300 -0.021 0.000 2.605 20 Y HA 0.690 5.240 4.550 0.001 0.000 0.343 20 Y C -0.076 175.809 175.900 -0.024 0.000 1.036 20 Y CA -1.485 56.604 58.100 -0.019 0.000 1.065 20 Y CB 0.509 38.961 38.460 -0.012 0.000 1.288 20 Y HN 0.385 nan 8.280 nan 0.000 0.481 21 T N 2.432 117.043 114.554 0.094 0.000 2.799 21 T HA 0.210 4.560 4.350 0.001 0.000 0.296 21 T C -0.081 174.694 174.700 0.125 0.000 0.947 21 T CA -0.332 61.792 62.100 0.040 0.000 1.141 21 T CB -0.675 68.244 68.868 0.084 0.000 0.891 21 T HN 0.760 nan 8.240 nan 0.000 0.533 22 c N 3.253 121.856 118.600 0.004 0.000 2.679 22 c HA 0.491 5.061 4.570 0.001 0.000 0.417 22 c C 1.570 175.742 174.090 0.136 0.000 1.302 22 c CA -1.203 55.165 56.329 0.066 0.000 1.973 22 c CB -0.892 41.585 42.510 -0.054 0.000 2.715 22 c HN 1.007 nan 8.230 nan 0.000 0.628 23 A N 2.392 125.256 122.820 0.074 0.000 2.498 23 A HA 0.464 4.785 4.320 0.001 0.000 0.239 23 A C 0.727 178.169 177.584 -0.236 0.000 1.068 23 A CA 0.264 52.282 52.037 -0.031 0.000 0.766 23 A CB -0.069 18.921 19.000 -0.017 0.000 1.003 23 A HN 1.584 nan 8.150 nan 0.000 0.497 24 A N 3.159 125.702 122.820 -0.462 0.000 2.546 24 A HA 0.323 4.644 4.320 0.001 0.000 0.243 24 A C 0.942 178.284 177.584 -0.403 0.000 1.063 24 A CA 0.340 51.830 52.037 -0.911 0.000 0.757 24 A CB -0.480 18.165 19.000 -0.591 0.000 0.991 24 A HN 1.246 nan 8.150 nan 0.000 0.503 25 N N 1.055 119.567 118.700 -0.314 0.000 2.693 25 N HA -0.230 4.511 4.740 0.001 0.000 0.249 25 N C 0.973 176.418 175.510 -0.109 0.000 1.119 25 N CA 1.287 54.265 53.050 -0.121 0.000 0.717 25 N CB -1.487 36.961 38.487 -0.066 0.000 1.071 25 N HN 1.075 nan 8.380 nan 0.000 0.555 26 S N -0.996 114.628 115.700 -0.126 0.000 2.558 26 S HA 0.128 4.598 4.470 0.001 0.000 0.217 26 S C 0.765 175.297 174.600 -0.113 0.000 0.975 26 S CA -0.032 58.117 58.200 -0.085 0.000 0.912 26 S CB 0.382 63.550 63.200 -0.053 0.000 0.776 26 S HN 0.267 nan 8.310 nan 0.000 0.526 27 I N 3.100 123.548 120.570 -0.204 0.000 2.778 27 I HA 0.338 4.508 4.170 0.001 0.000 0.285 27 I C -2.165 173.644 176.117 -0.512 0.000 1.236 27 I CA -2.387 58.648 61.300 -0.441 0.000 1.089 27 I CB 0.624 38.349 38.000 -0.458 0.000 1.601 27 I HN 0.070 nan 8.210 nan 0.000 0.573 28 P HA -0.098 nan 4.420 nan 0.000 0.233 28 P C 1.092 178.335 177.300 -0.095 0.000 1.167 28 P CA 0.998 64.014 63.100 -0.139 0.000 0.770 28 P CB -0.047 31.640 31.700 -0.021 0.000 0.837 29 Y N -1.208 119.120 120.300 0.047 0.000 2.523 29 Y HA 0.322 4.872 4.550 0.001 0.000 0.279 29 Y C 1.201 177.143 175.900 0.070 0.000 1.139 29 Y CA -1.038 57.096 58.100 0.056 0.000 1.296 29 Y CB -1.460 37.026 38.460 0.044 0.000 1.045 29 Y HN -0.155 nan 8.280 nan 0.000 0.538 30 Q N 2.779 122.446 119.800 -0.221 0.000 2.300 30 Q HA 0.356 4.696 4.340 0.001 0.000 0.280 30 Q C -0.409 175.681 176.000 0.149 0.000 1.033 30 Q CA -0.188 55.602 55.803 -0.023 0.000 0.903 30 Q CB 1.023 29.653 28.738 -0.180 0.000 1.195 30 Q HN 0.368 nan 8.270 nan 0.000 0.386 31 V N 0.981 121.020 119.914 0.209 0.000 2.960 31 V HA 0.801 4.922 4.120 0.001 0.000 0.315 31 V C -0.603 175.663 176.094 0.287 0.000 1.087 31 V CA -0.737 61.694 62.300 0.218 0.000 0.982 31 V CB 2.061 33.957 31.823 0.122 0.000 1.039 31 V HN 0.732 nan 8.190 nan 0.000 0.437 32 S N 3.309 119.103 115.700 0.157 0.000 2.442 32 S HA 0.680 5.150 4.470 0.001 0.000 0.297 32 S C -0.557 173.976 174.600 -0.112 0.000 1.131 32 S CA -0.737 57.502 58.200 0.065 0.000 1.092 32 S CB 0.342 63.401 63.200 -0.235 0.000 0.998 32 S HN 0.759 nan 8.310 nan 0.000 0.478 33 L N 5.463 126.514 121.223 -0.285 0.000 2.276 33 L HA 0.513 4.854 4.340 0.001 0.000 0.286 33 L C 0.680 177.263 176.870 -0.478 0.000 1.061 33 L CA -0.639 53.937 54.840 -0.440 0.000 0.807 33 L CB 0.775 42.414 42.059 -0.701 0.000 1.177 33 L HN 0.666 nan 8.230 nan 0.000 0.429 38 G N 2.591 111.359 108.800 -0.053 0.000 3.329 38 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 38 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 38 G C 0.276 175.147 174.900 -0.049 0.000 1.358 38 G CA 0.705 45.771 45.100 -0.057 0.000 0.856 38 G HN 2.064 nan 8.290 nan 0.000 0.551 39 S N -1.074 114.612 115.700 -0.024 0.000 2.705 39 S HA 0.591 5.062 4.470 0.001 0.000 0.280 39 S C -0.598 174.024 174.600 0.037 0.000 1.174 39 S CA 0.186 58.374 58.200 -0.020 0.000 0.823 39 S CB 1.792 64.972 63.200 -0.033 0.000 1.162 39 S HN 1.487 nan 8.310 nan 0.000 0.487 40 H N 0.553 119.572 119.070 -0.086 0.000 3.034 40 H HA 0.330 4.886 4.556 0.001 0.000 0.324 40 H C 0.248 175.598 175.328 0.037 0.000 1.015 40 H CA 0.694 56.676 56.048 -0.109 0.000 1.429 40 H CB 0.125 29.768 29.762 -0.198 0.000 1.429 40 H HN 0.649 nan 8.280 nan 0.000 0.585 41 F N 0.899 120.433 119.950 -0.693 0.000 2.876 41 F HA 0.420 4.947 4.527 0.001 0.000 0.344 41 F C -0.535 175.022 175.800 -0.405 0.000 1.029 41 F CA -0.710 57.030 58.000 -0.434 0.000 1.154 41 F CB 0.005 38.872 39.000 -0.222 0.000 1.040 41 F HN 0.470 nan 8.300 nan 0.000 0.576 42 c N 0.597 118.466 118.600 -1.218 0.000 3.288 42 c HA 0.824 5.395 4.570 0.001 0.000 0.318 42 c C 0.677 174.532 174.090 -0.391 0.000 1.356 42 c CA -0.410 55.535 56.329 -0.640 0.000 1.359 42 c CB 1.202 43.322 42.510 -0.649 0.000 1.688 42 c HN 0.699 nan 8.230 nan 0.000 0.467 43 G N -0.296 108.482 108.800 -0.037 0.000 2.753 43 G HA2 0.860 4.821 3.960 0.001 0.000 0.285 43 G HA3 0.860 4.821 3.960 0.001 0.000 0.285 43 G C -0.301 174.617 174.900 0.030 0.000 1.344 43 G CA 0.117 45.293 45.100 0.126 0.000 1.050 43 G HN 1.457 nan 8.290 nan 0.000 0.532 44 G N -2.063 106.795 108.800 0.096 0.000 2.430 44 G HA2 0.517 4.478 3.960 0.001 0.000 0.300 44 G HA3 0.517 4.478 3.960 0.001 0.000 0.300 44 G C -1.508 173.478 174.900 0.143 0.000 1.330 44 G CA -0.182 44.968 45.100 0.084 0.000 0.813 44 G HN 0.960 nan 8.290 nan 0.000 0.487 45 S N -0.810 114.979 115.700 0.148 0.000 2.571 45 S HA 0.535 5.006 4.470 0.001 0.000 0.284 45 S C -1.038 173.668 174.600 0.176 0.000 1.128 45 S CA -0.472 57.852 58.200 0.206 0.000 0.970 45 S CB 1.737 65.041 63.200 0.173 0.000 1.039 45 S HN 0.776 nan 8.310 nan 0.000 0.485 46 L N 4.996 126.343 121.223 0.206 0.000 2.315 46 L HA 0.466 4.807 4.340 0.001 0.000 0.283 46 L C 0.609 177.566 176.870 0.146 0.000 1.089 46 L CA 0.238 55.180 54.840 0.170 0.000 0.833 46 L CB 0.113 42.272 42.059 0.166 0.000 1.170 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.786 122.436 120.570 0.133 0.000 4.035 47 I HA 0.314 4.484 4.170 0.001 0.000 0.321 47 I C 0.385 176.558 176.117 0.093 0.000 1.289 47 I CA -0.119 61.235 61.300 0.090 0.000 1.236 47 I CB -0.157 37.881 38.000 0.064 0.000 1.076 47 I HN 0.678 nan 8.210 nan 0.000 0.418 48 N N 0.543 119.329 118.700 0.143 0.000 3.243 48 N HA 0.071 4.811 4.740 0.001 0.000 0.280 48 N C 0.383 175.980 175.510 0.144 0.000 1.545 48 N CA 0.136 53.266 53.050 0.133 0.000 0.854 48 N CB 1.050 39.617 38.487 0.133 0.000 1.612 48 N HN -0.037 nan 8.380 nan 0.000 0.577 49 S N -0.997 114.773 115.700 0.117 0.000 2.442 49 S HA -0.166 4.305 4.470 0.001 0.000 0.236 49 S C 1.030 175.670 174.600 0.068 0.000 1.007 49 S CA 1.128 59.378 58.200 0.085 0.000 0.965 49 S CB -0.385 62.854 63.200 0.064 0.000 0.773 49 S HN 0.619 nan 8.310 nan 0.000 0.504 50 Q N -1.370 118.490 119.800 0.100 0.000 2.214 50 Q HA 0.254 4.595 4.340 0.001 0.000 0.229 50 Q C -1.122 174.769 176.000 -0.181 0.000 0.835 50 Q CA -0.151 55.626 55.803 -0.044 0.000 0.953 50 Q CB 0.656 29.341 28.738 -0.088 0.000 1.131 50 Q HN 0.628 nan 8.270 nan 0.000 0.501 51 W N 0.480 121.786 121.300 0.009 0.000 2.785 51 W HA 0.521 5.182 4.660 0.002 0.000 0.333 51 W C -0.752 175.778 176.519 0.019 0.000 1.062 51 W CA -0.574 56.773 57.345 0.004 0.000 1.233 51 W CB 1.468 30.920 29.460 -0.014 0.000 1.413 51 W HN -0.359 nan 8.180 nan 0.000 0.489 52 V N 3.851 123.920 119.914 0.257 0.000 2.604 52 V HA 0.534 4.654 4.120 0.001 0.000 0.305 52 V C -0.787 175.420 176.094 0.188 0.000 1.043 52 V CA -1.177 61.228 62.300 0.175 0.000 0.888 52 V CB 1.801 33.683 31.823 0.098 0.000 0.995 52 V HN 0.322 nan 8.190 nan 0.000 0.429 53 V N 4.251 124.255 119.914 0.151 0.000 2.483 53 V HA 0.870 4.991 4.120 0.001 0.000 0.295 53 V C -0.038 176.112 176.094 0.093 0.000 1.035 53 V CA 0.515 62.897 62.300 0.136 0.000 0.896 53 V CB 1.884 33.781 31.823 0.124 0.000 0.986 53 V HN 1.041 nan 8.190 nan 0.000 0.447 54 S N 4.355 120.095 115.700 0.067 0.000 2.880 54 S HA 0.875 5.346 4.470 0.001 0.000 0.308 54 S C -0.550 174.026 174.600 -0.040 0.000 1.195 54 S CA -0.031 58.173 58.200 0.007 0.000 0.866 54 S CB 1.596 64.781 63.200 -0.025 0.000 1.254 54 S HN 1.518 nan 8.310 nan 0.000 0.571 55 A N 0.650 123.392 122.820 -0.131 0.000 2.309 55 A HA 0.740 5.061 4.320 0.001 0.000 0.298 55 A C 1.159 178.568 177.584 -0.292 0.000 1.165 55 A CA 0.152 52.058 52.037 -0.218 0.000 0.821 55 A CB 0.444 19.232 19.000 -0.353 0.000 1.102 55 A HN 1.349 nan 8.150 nan 0.000 0.500 56 A N 1.309 123.903 122.820 -0.376 0.000 1.978 56 A HA -0.177 4.144 4.320 0.001 0.000 0.220 56 A C 1.729 179.000 177.584 -0.523 0.000 1.170 56 A CA 1.829 53.514 52.037 -0.588 0.000 0.636 56 A CB -0.987 17.251 19.000 -1.270 0.000 0.810 56 A HN 1.076 nan 8.150 nan 0.000 0.448 57 H N -2.326 116.511 119.070 -0.388 0.000 2.559 57 H HA 0.004 4.560 4.556 0.001 0.000 0.273 57 H C 1.342 176.719 175.328 0.082 0.000 1.000 57 H CA 1.155 57.169 56.048 -0.056 0.000 1.195 57 H CB -0.645 29.178 29.762 0.101 0.000 1.368 57 H HN 0.414 nan 8.280 nan 0.000 0.592 58 c N 0.960 119.450 118.600 -0.183 0.000 2.626 58 c HA 0.063 4.634 4.570 0.001 0.000 0.266 58 c C 0.867 175.075 174.090 0.198 0.000 1.317 58 c CA -0.686 55.677 56.329 0.055 0.000 1.716 58 c CB -2.295 40.165 42.510 -0.085 0.000 1.819 58 c HN 0.530 nan 8.230 nan 0.000 0.578 59 Y N 2.994 123.302 120.300 0.014 0.000 2.810 59 Y HA 0.156 4.706 4.550 0.001 0.000 0.332 59 Y C 0.488 176.407 175.900 0.032 0.000 1.243 59 Y CA 1.198 59.316 58.100 0.029 0.000 1.537 59 Y CB 0.050 38.513 38.460 0.006 0.000 1.265 59 Y HN 0.241 nan 8.280 nan 0.000 0.572 60 K N 2.695 122.798 120.400 -0.495 0.000 2.551 60 K HA 0.171 4.492 4.320 0.001 0.000 0.269 60 K C 0.434 176.713 176.600 -0.535 0.000 0.949 60 K CA -0.000 56.061 56.287 -0.377 0.000 0.849 60 K CB 2.025 34.350 32.500 -0.291 0.000 1.411 60 K HN 0.629 nan 8.250 nan 0.000 0.432 61 S N 1.401 116.909 115.700 -0.321 0.000 2.406 61 S HA -0.014 4.456 4.470 0.001 0.000 0.228 61 S C 0.497 174.990 174.600 -0.178 0.000 1.020 61 S CA 0.450 58.510 58.200 -0.234 0.000 0.965 61 S CB 0.021 63.166 63.200 -0.092 0.000 0.798 61 S HN 0.496 nan 8.310 nan 0.000 0.488 62 R N 0.430 120.838 120.500 -0.153 0.000 2.360 62 R HA 0.724 5.065 4.340 0.001 0.000 0.318 62 R C -1.330 174.917 176.300 -0.087 0.000 0.950 62 R CA -0.178 55.857 56.100 -0.107 0.000 0.837 62 R CB 1.593 31.841 30.300 -0.086 0.000 1.165 62 R HN 0.304 nan 8.270 nan 0.000 0.458 63 I N 1.787 122.321 120.570 -0.060 0.000 2.569 63 I HA 0.234 4.405 4.170 0.001 0.000 0.290 63 I C -0.716 175.382 176.117 -0.031 0.000 1.088 63 I CA -0.752 60.546 61.300 -0.002 0.000 1.047 63 I CB 2.483 40.493 38.000 0.017 0.000 1.237 63 I HN 0.466 nan 8.210 nan 0.000 0.421 64 Q N 5.440 125.217 119.800 -0.037 0.000 2.307 64 Q HA 0.525 4.866 4.340 0.001 0.000 0.262 64 Q C -1.517 174.421 176.000 -0.103 0.000 0.961 64 Q CA -0.673 55.085 55.803 -0.075 0.000 0.882 64 Q CB 2.015 30.685 28.738 -0.114 0.000 1.264 64 Q HN 0.518 nan 8.270 nan 0.000 0.446 65 V N 5.380 125.250 119.914 -0.073 0.000 2.461 65 V HA 0.375 4.495 4.120 0.001 0.000 0.275 65 V C -0.038 176.027 176.094 -0.049 0.000 1.047 65 V CA -0.400 61.863 62.300 -0.062 0.000 0.955 65 V CB 0.986 32.795 31.823 -0.024 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.471 66 R N 5.450 125.899 120.500 -0.085 0.000 2.288 66 R HA 0.609 4.949 4.340 0.001 0.000 0.326 66 R C -1.293 175.060 176.300 0.088 0.000 0.959 66 R CA -0.632 55.453 56.100 -0.025 0.000 0.834 66 R CB 1.339 31.451 30.300 -0.312 0.000 1.157 66 R HN 0.439 nan 8.270 nan 0.000 0.470 70 E N 0.092 120.426 120.200 0.224 0.000 2.366 70 E HA 0.377 4.728 4.350 0.001 0.000 0.266 70 E C 0.510 177.374 176.600 0.439 0.000 1.051 70 E CA -0.107 56.452 56.400 0.266 0.000 0.884 70 E CB 1.956 31.729 29.700 0.122 0.000 1.006 70 E HN 0.375 nan 8.360 nan 0.000 0.417 71 H N 1.406 120.634 119.070 0.264 0.000 2.067 71 H HA 0.103 4.659 4.556 0.001 0.000 0.220 71 H C -0.071 175.468 175.328 0.352 0.000 0.883 71 H CA 0.115 56.341 56.048 0.295 0.000 1.042 71 H CB 0.474 30.322 29.762 0.143 0.000 1.305 71 H HN 0.306 nan 8.280 nan 0.000 0.430 72 N N 1.871 120.629 118.700 0.097 0.000 2.462 72 N HA 0.066 4.807 4.740 0.001 0.000 0.242 72 N C 0.999 176.488 175.510 -0.034 0.000 1.010 72 N CA -0.058 52.994 53.050 0.003 0.000 0.939 72 N CB 0.371 38.861 38.487 0.005 0.000 1.127 72 N HN 0.617 nan 8.380 nan 0.000 0.509 73 I N -0.611 119.843 120.570 -0.193 0.000 3.176 73 I HA 0.055 4.225 4.170 0.001 0.000 0.275 73 I C 0.197 176.201 176.117 -0.189 0.000 1.298 73 I CA 0.715 61.794 61.300 -0.368 0.000 1.445 73 I CB 0.114 37.611 38.000 -0.839 0.000 1.075 73 I HN 0.136 nan 8.210 nan 0.000 0.482 74 D N 1.017 121.357 120.400 -0.100 0.000 2.360 74 D HA 0.243 4.883 4.640 0.001 0.000 0.210 74 D C 0.338 176.631 176.300 -0.012 0.000 1.047 74 D CA 0.540 54.510 54.000 -0.050 0.000 0.854 74 D CB 1.351 42.133 40.800 -0.029 0.000 0.936 74 D HN 0.212 nan 8.370 nan 0.000 0.514 75 V N 1.541 121.456 119.914 0.003 0.000 2.709 75 V HA 0.259 4.380 4.120 0.001 0.000 0.308 75 V C -0.086 176.033 176.094 0.041 0.000 1.062 75 V CA -0.807 61.506 62.300 0.023 0.000 0.901 75 V CB 2.893 34.730 31.823 0.024 0.000 1.003 75 V HN -0.069 nan 8.190 nan 0.000 0.425 76 L N 3.967 125.213 121.223 0.039 0.000 2.433 76 L HA 0.285 4.625 4.340 0.001 0.000 0.275 76 L C 1.004 177.883 176.870 0.016 0.000 1.128 76 L CA 0.288 55.144 54.840 0.026 0.000 0.875 76 L CB 0.575 42.634 42.059 -0.000 0.000 1.171 76 L HN 0.776 nan 8.230 nan 0.000 0.463 77 E N 1.931 122.145 120.200 0.023 0.000 2.431 77 E HA 0.138 4.489 4.350 0.001 0.000 0.200 77 E C 1.388 177.993 176.600 0.008 0.000 0.995 77 E CA 0.544 56.963 56.400 0.031 0.000 0.915 77 E CB 0.600 30.340 29.700 0.066 0.000 0.930 77 E HN 0.980 nan 8.360 nan 0.000 0.496 78 G N 1.175 109.964 108.800 -0.019 0.000 2.201 78 G HA2 -0.211 3.750 3.960 0.001 0.000 0.212 78 G HA3 -0.211 3.750 3.960 0.001 0.000 0.212 78 G C 0.745 175.623 174.900 -0.036 0.000 0.994 78 G CA 0.144 45.223 45.100 -0.036 0.000 0.644 78 G HN 0.149 nan 8.290 nan 0.000 0.508 79 N N 0.736 119.427 118.700 -0.016 0.000 2.236 79 N HA 0.177 4.918 4.740 0.001 0.000 0.196 79 N C 0.345 175.852 175.510 -0.006 0.000 1.114 79 N CA 0.380 53.428 53.050 -0.003 0.000 0.859 79 N CB 0.529 39.032 38.487 0.026 0.000 0.982 79 N HN 0.586 nan 8.380 nan 0.000 0.493 80 E N 0.903 121.075 120.200 -0.046 0.000 2.349 80 E HA 0.230 4.580 4.350 0.001 0.000 0.265 80 E C -0.248 176.283 176.600 -0.114 0.000 1.064 80 E CA 0.114 56.492 56.400 -0.037 0.000 0.886 80 E CB 0.946 30.597 29.700 -0.082 0.000 1.036 80 E HN 0.041 nan 8.360 nan 0.000 0.413 81 Q N 1.702 121.518 119.800 0.028 0.000 2.309 81 Q HA 0.363 4.704 4.340 0.001 0.000 0.270 81 Q C -1.237 174.938 176.000 0.291 0.000 1.023 81 Q CA -0.618 55.208 55.803 0.037 0.000 0.758 81 Q CB 1.222 29.991 28.738 0.051 0.000 1.247 81 Q HN 0.366 nan 8.270 nan 0.000 0.455 82 F N 3.639 123.578 119.950 -0.017 0.000 2.361 82 F HA 0.523 5.051 4.527 0.001 0.000 0.364 82 F C 0.024 175.809 175.800 -0.025 0.000 1.120 82 F CA -1.245 56.741 58.000 -0.024 0.000 1.102 82 F CB 0.483 39.467 39.000 -0.027 0.000 1.183 82 F HN 0.346 nan 8.300 nan 0.000 0.476 83 I N 3.135 123.791 120.570 0.143 0.000 2.533 83 I HA 0.274 4.445 4.170 0.001 0.000 0.290 83 I C -0.256 175.867 176.117 0.010 0.000 1.056 83 I CA -0.715 60.619 61.300 0.056 0.000 1.057 83 I CB 2.078 40.095 38.000 0.028 0.000 1.240 83 I HN 0.424 nan 8.210 nan 0.000 0.423 84 N N 3.441 122.138 118.700 -0.006 0.000 2.518 84 N HA 0.392 5.133 4.740 0.001 0.000 0.266 84 N C -0.048 175.428 175.510 -0.057 0.000 1.196 84 N CA -0.427 52.604 53.050 -0.032 0.000 0.947 84 N CB 0.951 39.420 38.487 -0.029 0.000 1.098 84 N HN 0.711 nan 8.380 nan 0.000 0.450 85 A N 1.211 123.991 122.820 -0.067 0.000 2.450 85 A HA 0.402 4.722 4.320 0.001 0.000 0.255 85 A C 0.839 178.366 177.584 -0.096 0.000 1.096 85 A CA -0.140 51.843 52.037 -0.090 0.000 0.778 85 A CB 0.297 19.248 19.000 -0.082 0.000 1.031 85 A HN 0.847 nan 8.150 nan 0.000 0.494 86 A N 3.218 125.961 122.820 -0.129 0.000 1.909 86 A HA 0.251 4.571 4.320 0.001 0.000 0.210 86 A C 1.015 178.538 177.584 -0.102 0.000 1.273 86 A CA 0.761 52.729 52.037 -0.114 0.000 0.654 86 A CB -0.007 18.911 19.000 -0.138 0.000 0.945 86 A HN 0.711 nan 8.150 nan 0.000 0.471 87 K N 0.196 120.507 120.400 -0.150 0.000 2.182 87 K HA 0.662 4.983 4.320 0.001 0.000 0.262 87 K C -1.529 175.053 176.600 -0.031 0.000 0.957 87 K CA -0.130 56.109 56.287 -0.079 0.000 0.842 87 K CB 1.718 34.158 32.500 -0.099 0.000 1.099 87 K HN 0.318 nan 8.250 nan 0.000 0.438 88 I N 4.714 125.323 120.570 0.065 0.000 2.476 88 I HA 0.348 4.519 4.170 0.001 0.000 0.281 88 I C -0.721 175.565 176.117 0.283 0.000 1.040 88 I CA -0.542 60.839 61.300 0.134 0.000 1.094 88 I CB 1.048 39.059 38.000 0.019 0.000 1.219 88 I HN 0.412 nan 8.210 nan 0.000 0.450 89 I N 5.598 126.345 120.570 0.295 0.000 2.437 89 I HA 0.229 4.400 4.170 0.001 0.000 0.279 89 I C 0.507 176.841 176.117 0.361 0.000 1.028 89 I CA -0.443 61.046 61.300 0.315 0.000 1.142 89 I CB 1.852 40.033 38.000 0.302 0.000 1.266 89 I HN 0.541 nan 8.210 nan 0.000 0.461 90 T N 1.275 115.983 114.554 0.258 0.000 2.904 90 T HA 0.165 4.515 4.350 0.001 0.000 0.290 90 T C 0.227 175.016 174.700 0.149 0.000 1.018 90 T CA -0.481 61.710 62.100 0.152 0.000 1.075 90 T CB 1.135 69.991 68.868 -0.020 0.000 0.986 90 T HN 0.417 nan 8.240 nan 0.000 0.523 91 H N 3.486 122.470 119.070 -0.142 0.000 3.001 91 H HA 0.067 4.624 4.556 0.002 0.000 0.334 91 H C -1.450 173.788 175.328 -0.149 0.000 1.034 91 H CA -1.522 54.240 56.048 -0.478 0.000 1.420 91 H CB 1.121 30.439 29.762 -0.740 0.000 1.405 91 H HN 0.436 nan 8.280 nan 0.000 0.593 92 P HA -0.081 nan 4.420 nan 0.000 0.226 92 P C 0.027 177.358 177.300 0.053 0.000 1.153 92 P CA 1.200 64.227 63.100 -0.121 0.000 0.777 92 P CB 0.293 31.912 31.700 -0.135 0.000 0.794 93 N N -1.309 117.572 118.700 0.301 0.000 2.235 93 N HA 0.076 4.817 4.740 0.001 0.000 0.209 93 N C -0.061 175.556 175.510 0.178 0.000 1.122 93 N CA -0.553 52.639 53.050 0.235 0.000 0.845 93 N CB -0.244 38.374 38.487 0.218 0.000 1.004 93 N HN 0.010 nan 8.380 nan 0.000 0.499 94 F N 2.341 122.330 119.950 0.065 0.000 2.608 94 F HA 0.090 4.618 4.527 0.001 0.000 0.380 94 F C 0.199 175.982 175.800 -0.027 0.000 1.083 94 F CA -0.328 57.662 58.000 -0.017 0.000 1.266 94 F CB 0.302 39.290 39.000 -0.020 0.000 1.076 94 F HN -0.018 nan 8.300 nan 0.000 0.574 95 N N 4.507 122.731 118.700 -0.793 0.000 2.569 95 N HA 0.229 4.970 4.740 0.001 0.000 0.254 95 N C 0.854 175.787 175.510 -0.962 0.000 1.004 95 N CA 0.256 52.886 53.050 -0.699 0.000 0.904 95 N CB 1.511 39.801 38.487 -0.328 0.000 1.165 95 N HN 0.857 nan 8.380 nan 0.000 0.513 96 G N 2.794 111.011 108.800 -0.971 0.000 2.450 96 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 96 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 96 G C 1.043 175.734 174.900 -0.347 0.000 1.130 96 G CA 0.706 45.404 45.100 -0.670 0.000 0.760 96 G HN 0.596 nan 8.290 nan 0.000 0.557 97 N N -0.984 117.536 118.700 -0.300 0.000 2.282 97 N HA 0.059 4.800 4.740 0.001 0.000 0.185 97 N C 1.893 177.265 175.510 -0.230 0.000 1.099 97 N CA 0.826 53.743 53.050 -0.220 0.000 0.878 97 N CB 0.459 38.850 38.487 -0.160 0.000 0.993 97 N HN 0.323 nan 8.380 nan 0.000 0.481 98 T N -1.489 112.917 114.554 -0.247 0.000 3.086 98 T HA 0.198 4.549 4.350 0.001 0.000 0.250 98 T C 0.760 175.308 174.700 -0.253 0.000 1.074 98 T CA -0.103 61.864 62.100 -0.222 0.000 0.988 98 T CB -0.289 68.485 68.868 -0.156 0.000 0.988 98 T HN 0.142 nan 8.240 nan 0.000 0.530 99 L N -0.340 120.714 121.223 -0.282 0.000 4.429 99 L HA -0.162 4.179 4.340 0.001 0.000 0.422 99 L C -0.145 176.723 176.870 -0.004 0.000 1.149 99 L CA 0.612 55.324 54.840 -0.213 0.000 0.972 99 L CB -2.451 39.252 42.059 -0.593 0.000 2.059 99 L HN 0.361 nan 8.230 nan 0.000 0.870 100 D N 0.519 120.900 120.400 -0.032 0.000 2.229 100 D HA 0.416 5.057 4.640 0.001 0.000 0.249 100 D C 0.621 176.989 176.300 0.113 0.000 1.027 100 D CA 0.043 54.069 54.000 0.043 0.000 0.923 100 D CB 0.705 41.494 40.800 -0.017 0.000 1.174 100 D HN 0.232 nan 8.370 nan 0.000 0.443 101 N N 1.355 120.102 118.700 0.078 0.000 2.738 101 N HA -0.223 4.518 4.740 0.001 0.000 0.249 101 N C -1.262 174.234 175.510 -0.024 0.000 1.047 101 N CA 0.392 53.399 53.050 -0.073 0.000 0.707 101 N CB -0.687 37.677 38.487 -0.205 0.000 0.937 101 N HN 0.337 nan 8.380 nan 0.000 0.545 102 D N 1.250 121.667 120.400 0.028 0.000 2.558 102 D HA 0.407 5.047 4.640 0.001 0.000 0.221 102 D C -0.501 175.683 176.300 -0.193 0.000 1.143 102 D CA 0.044 54.044 54.000 -0.001 0.000 1.010 102 D CB 0.042 40.964 40.800 0.204 0.000 1.068 102 D HN 0.465 nan 8.370 nan 0.000 0.511 103 I N 1.843 122.226 120.570 -0.312 0.000 2.752 103 I HA 0.444 4.615 4.170 0.001 0.000 0.295 103 I C -1.819 174.235 176.117 -0.105 0.000 1.219 103 I CA -0.883 60.265 61.300 -0.252 0.000 1.030 103 I CB 1.785 39.499 38.000 -0.477 0.000 1.259 103 I HN 0.153 nan 8.210 nan 0.000 0.423 104 M N 7.637 127.276 119.600 0.065 0.000 2.421 104 M HA 0.562 5.043 4.480 0.001 0.000 0.287 104 M C -2.305 174.162 176.300 0.278 0.000 1.183 104 M CA -0.584 54.837 55.300 0.200 0.000 0.916 104 M CB 2.248 34.901 32.600 0.089 0.000 1.701 104 M HN 0.529 nan 8.290 nan 0.000 0.470 105 L N 4.808 126.243 121.223 0.352 0.000 2.329 105 L HA 0.638 4.979 4.340 0.001 0.000 0.279 105 L C -1.093 175.970 176.870 0.321 0.000 1.014 105 L CA -0.689 54.352 54.840 0.336 0.000 0.814 105 L CB 2.117 44.352 42.059 0.292 0.000 1.257 105 L HN 0.684 nan 8.230 nan 0.000 0.424 106 I N 3.084 123.805 120.570 0.252 0.000 2.406 106 I HA 0.310 4.481 4.170 0.001 0.000 0.290 106 I C -0.221 175.795 176.117 -0.169 0.000 0.999 106 I CA -0.579 60.752 61.300 0.053 0.000 1.124 106 I CB 1.895 39.901 38.000 0.011 0.000 1.289 106 I HN 0.495 nan 8.210 nan 0.000 0.441 107 K N 7.244 127.312 120.400 -0.553 0.000 2.248 107 K HA 0.502 4.823 4.320 0.001 0.000 0.281 107 K C -0.717 175.582 176.600 -0.501 0.000 1.054 107 K CA -0.564 55.110 56.287 -1.023 0.000 0.903 107 K CB 0.847 32.503 32.500 -1.406 0.000 1.077 107 K HN 0.551 nan 8.250 nan 0.000 0.474 108 L N 3.250 124.232 121.223 -0.402 0.000 2.439 108 L HA 0.024 4.364 4.340 0.001 0.000 0.269 108 L C 1.648 178.402 176.870 -0.194 0.000 1.179 108 L CA -0.211 54.500 54.840 -0.215 0.000 0.828 108 L CB 1.207 43.183 42.059 -0.138 0.000 1.106 108 L HN 0.832 nan 8.230 nan 0.000 0.467 109 S N -0.301 115.324 115.700 -0.125 0.000 2.515 109 S HA -0.019 4.452 4.470 0.001 0.000 0.231 109 S C 0.606 175.160 174.600 -0.077 0.000 0.987 109 S CA 0.254 58.394 58.200 -0.100 0.000 0.936 109 S CB -0.159 62.999 63.200 -0.069 0.000 0.766 109 S HN 0.750 nan 8.310 nan 0.000 0.528 110 S N 0.402 116.061 115.700 -0.068 0.000 2.550 110 S HA 0.650 5.121 4.470 0.001 0.000 0.270 110 S C -3.517 171.057 174.600 -0.043 0.000 1.145 110 S CA -1.598 56.573 58.200 -0.048 0.000 0.852 110 S CB 1.476 64.660 63.200 -0.028 0.000 1.119 110 S HN 0.053 nan 8.310 nan 0.000 0.465 111 P HA 0.348 nan 4.420 nan 0.000 0.271 111 P C -0.182 177.119 177.300 0.002 0.000 1.216 111 P CA -0.042 63.051 63.100 -0.013 0.000 0.776 111 P CB 0.318 32.020 31.700 0.003 0.000 0.881 112 A N 3.060 125.889 122.820 0.015 0.000 2.445 112 A HA 0.251 4.572 4.320 0.001 0.000 0.242 112 A C 0.416 178.016 177.584 0.027 0.000 1.075 112 A CA 0.255 52.308 52.037 0.028 0.000 0.777 112 A CB -0.592 18.435 19.000 0.044 0.000 1.013 112 A HN 0.502 nan 8.150 nan 0.000 0.493 113 T N 3.659 118.228 114.554 0.024 0.000 2.723 113 T HA 0.359 4.710 4.350 0.001 0.000 0.297 113 T C -0.105 174.612 174.700 0.029 0.000 0.925 113 T CA -0.096 62.017 62.100 0.021 0.000 1.030 113 T CB -0.210 68.665 68.868 0.012 0.000 0.905 113 T HN 0.340 nan 8.240 nan 0.000 0.502 114 L N 6.243 127.486 121.223 0.032 0.000 2.331 114 L HA 0.463 4.804 4.340 0.001 0.000 0.278 114 L C 0.914 177.803 176.870 0.030 0.000 1.106 114 L CA 0.042 54.905 54.840 0.038 0.000 0.824 114 L CB -0.062 42.023 42.059 0.043 0.000 1.142 114 L HN 0.782 nan 8.230 nan 0.000 0.443 115 N N 0.001 118.720 118.700 0.032 0.000 3.522 115 N HA 0.198 4.938 4.740 0.001 0.000 0.328 115 N C 0.423 175.948 175.510 0.026 0.000 1.623 115 N CA -0.065 53.000 53.050 0.024 0.000 0.812 115 N CB 0.668 39.165 38.487 0.017 0.000 2.008 115 N HN 0.240 nan 8.380 nan 0.000 0.601 116 S N -0.131 115.580 115.700 0.018 0.000 2.402 116 S HA -0.095 4.375 4.470 0.001 0.000 0.229 116 S C 1.761 176.369 174.600 0.013 0.000 1.021 116 S CA 0.724 58.934 58.200 0.015 0.000 0.974 116 S CB -0.313 62.892 63.200 0.008 0.000 0.800 116 S HN 0.458 nan 8.310 nan 0.000 0.484 117 R N -0.019 120.489 120.500 0.013 0.000 2.254 117 R HA 0.431 4.772 4.340 0.001 0.000 0.195 117 R C 0.105 176.420 176.300 0.026 0.000 0.957 117 R CA 0.536 56.644 56.100 0.012 0.000 1.024 117 R CB -0.250 30.059 30.300 0.015 0.000 0.952 117 R HN 0.447 nan 8.270 nan 0.000 0.484 118 V N 0.493 120.429 119.914 0.037 0.000 2.419 118 V HA 0.838 4.959 4.120 0.001 0.000 0.287 118 V C -0.545 175.588 176.094 0.065 0.000 1.017 118 V CA -0.622 61.710 62.300 0.054 0.000 0.844 118 V CB 1.265 33.121 31.823 0.055 0.000 1.011 118 V HN 0.411 nan 8.190 nan 0.000 0.429 119 A N 3.209 126.083 122.820 0.090 0.000 2.594 119 A HA 0.962 5.283 4.320 0.001 0.000 0.291 119 A C -0.107 177.575 177.584 0.163 0.000 1.105 119 A CA -0.302 51.800 52.037 0.110 0.000 0.694 119 A CB 2.020 21.084 19.000 0.106 0.000 1.291 119 A HN 0.821 nan 8.150 nan 0.000 0.410 120 T N -1.565 113.071 114.554 0.137 0.000 2.918 120 T HA 0.608 4.958 4.350 0.001 0.000 0.283 120 T C -0.145 174.614 174.700 0.099 0.000 1.001 120 T CA -0.451 61.727 62.100 0.130 0.000 1.041 120 T CB 1.295 70.213 68.868 0.083 0.000 1.028 120 T HN 1.658 nan 8.240 nan 0.000 0.511 121 V N 1.378 121.294 119.914 0.003 0.000 2.630 121 V HA 0.653 4.774 4.120 0.001 0.000 0.305 121 V C 0.260 176.282 176.094 -0.119 0.000 1.046 121 V CA -0.662 61.515 62.300 -0.204 0.000 0.934 121 V CB 1.928 33.345 31.823 -0.678 0.000 1.003 121 V HN 1.212 nan 8.190 nan 0.000 0.451 122 S N 5.563 121.193 115.700 -0.117 0.000 2.565 122 S HA 0.502 4.973 4.470 0.001 0.000 0.274 122 S C -0.252 174.309 174.600 -0.066 0.000 1.309 122 S CA -0.575 57.585 58.200 -0.067 0.000 1.043 122 S CB 0.216 63.385 63.200 -0.051 0.000 0.939 122 S HN 0.638 nan 8.310 nan 0.000 0.504 123 L N 5.827 127.028 121.223 -0.036 0.000 2.452 123 L HA 0.349 4.690 4.340 0.001 0.000 0.267 123 L C -1.692 175.168 176.870 -0.017 0.000 1.188 123 L CA -1.818 53.011 54.840 -0.018 0.000 0.821 123 L CB 0.134 42.191 42.059 -0.003 0.000 1.102 123 L HN 0.554 nan 8.230 nan 0.000 0.470 124 P HA 0.197 nan 4.420 nan 0.000 0.275 124 P C -0.447 176.850 177.300 -0.006 0.000 1.227 124 P CA -0.240 62.855 63.100 -0.009 0.000 0.781 124 P CB 0.689 32.389 31.700 -0.000 0.000 0.906 128 c N 1.787 120.379 118.600 -0.013 0.000 2.595 128 c HA 0.822 5.393 4.570 0.001 0.000 0.384 128 c C 1.375 175.454 174.090 -0.018 0.000 1.289 128 c CA 0.119 56.440 56.329 -0.013 0.000 2.372 128 c CB -0.089 42.412 42.510 -0.014 0.000 2.593 128 c HN 1.089 nan 8.230 nan 0.000 0.639 129 A N 1.741 124.547 122.820 -0.023 0.000 2.363 129 A HA 0.620 4.940 4.320 0.001 0.000 0.270 129 A C 0.464 178.029 177.584 -0.031 0.000 1.121 129 A CA 0.039 52.057 52.037 -0.031 0.000 0.800 129 A CB 0.128 19.102 19.000 -0.043 0.000 1.052 129 A HN 1.281 nan 8.150 nan 0.000 0.493 133 G N 0.745 109.511 108.800 -0.056 0.000 2.258 133 G HA2 -0.101 3.860 3.960 0.001 0.000 0.233 133 G HA3 -0.101 3.860 3.960 0.001 0.000 0.233 133 G C 0.583 175.452 174.900 -0.051 0.000 1.006 133 G CA 0.557 45.627 45.100 -0.050 0.000 0.620 133 G HN 1.834 nan 8.290 nan 0.000 0.511 134 T N 1.802 116.324 114.554 -0.053 0.000 2.866 134 T HA 0.356 4.706 4.350 0.001 0.000 0.293 134 T C 0.377 175.038 174.700 -0.064 0.000 1.005 134 T CA 0.902 62.972 62.100 -0.050 0.000 1.162 134 T CB 1.310 70.147 68.868 -0.051 0.000 0.968 134 T HN 0.543 nan 8.240 nan 0.000 0.530 135 E N 1.795 121.968 120.200 -0.045 0.000 2.313 135 E HA 0.341 4.692 4.350 0.001 0.000 0.276 135 E C -0.756 175.819 176.600 -0.043 0.000 1.031 135 E CA -0.681 55.694 56.400 -0.041 0.000 0.857 135 E CB 0.405 30.101 29.700 -0.007 0.000 1.040 135 E HN 0.683 nan 8.360 nan 0.000 0.408 136 c N 3.387 121.953 118.600 -0.057 0.000 2.971 136 c HA 0.544 5.115 4.570 0.001 0.000 0.310 136 c C -1.046 173.027 174.090 -0.028 0.000 1.285 136 c CA -0.967 55.326 56.329 -0.059 0.000 1.593 136 c CB 1.056 43.495 42.510 -0.119 0.000 2.076 136 c HN 0.754 nan 8.230 nan 0.000 0.472 137 L N 2.158 123.376 121.223 -0.009 0.000 2.305 137 L HA 0.717 5.058 4.340 0.001 0.000 0.284 137 L C -0.785 176.084 176.870 -0.002 0.000 1.013 137 L CA -0.028 54.823 54.840 0.018 0.000 0.819 137 L CB 0.465 42.561 42.059 0.062 0.000 1.227 137 L HN 0.574 nan 8.230 nan 0.000 0.417 138 I N 3.926 124.480 120.570 -0.026 0.000 2.460 138 I HA 0.658 4.829 4.170 0.001 0.000 0.298 138 I C -0.170 175.913 176.117 -0.058 0.000 0.989 138 I CA -0.356 60.930 61.300 -0.022 0.000 1.173 138 I CB 1.892 39.884 38.000 -0.014 0.000 1.338 138 I HN 0.727 nan 8.210 nan 0.000 0.456 139 S N 2.923 118.588 115.700 -0.059 0.000 2.564 139 S HA 0.992 5.463 4.470 0.001 0.000 0.274 139 S C -0.553 173.938 174.600 -0.182 0.000 1.124 139 S CA -0.747 57.348 58.200 -0.175 0.000 0.869 139 S CB 2.336 65.398 63.200 -0.229 0.000 1.105 139 S HN 1.159 nan 8.310 nan 0.000 0.472 140 G N -0.111 108.492 108.800 -0.328 0.000 2.328 140 G HA2 0.406 4.367 3.960 0.001 0.000 0.295 140 G HA3 0.406 4.367 3.960 0.001 0.000 0.295 140 G C -1.459 173.231 174.900 -0.351 0.000 1.413 140 G CA -0.812 44.123 45.100 -0.274 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.278 122.508 121.300 -0.116 0.000 3.015 141 W HA 0.401 5.062 4.660 0.001 0.000 0.429 141 W C 1.014 177.536 176.519 0.006 0.000 0.976 141 W CA -0.154 57.079 57.345 -0.186 0.000 2.086 141 W CB 0.924 30.069 29.460 -0.525 0.000 1.125 141 W HN 0.802 nan 8.180 nan 0.000 0.721 142 G N 1.148 110.091 108.800 0.238 0.000 2.621 142 G HA2 -0.055 3.906 3.960 0.001 0.000 0.271 142 G HA3 -0.055 3.906 3.960 0.001 0.000 0.271 142 G C 0.041 174.879 174.900 -0.103 0.000 1.236 142 G CA -0.436 44.806 45.100 0.236 0.000 0.958 142 G HN -0.025 nan 8.290 nan 0.000 0.512 143 N N -0.807 117.641 118.700 -0.420 0.000 2.356 143 N HA -0.028 4.713 4.740 0.001 0.000 0.252 143 N C 1.468 176.822 175.510 -0.259 0.000 1.241 143 N CA 0.858 53.521 53.050 -0.645 0.000 0.861 143 N CB 0.872 39.061 38.487 -0.497 0.000 1.075 143 N HN 0.482 nan 8.380 nan 0.000 0.461 144 T N -0.550 113.871 114.554 -0.221 0.000 3.069 144 T HA 0.251 4.601 4.350 0.001 0.000 0.252 144 T C 0.202 174.858 174.700 -0.073 0.000 1.053 144 T CA 0.066 62.100 62.100 -0.110 0.000 0.964 144 T CB 0.023 68.841 68.868 -0.084 0.000 1.005 144 T HN 0.361 nan 8.240 nan 0.000 0.532 145 K N 1.433 121.784 120.400 -0.082 0.000 2.270 145 K HA 0.458 4.779 4.320 0.001 0.000 0.255 145 K C 0.632 177.221 176.600 -0.018 0.000 0.936 145 K CA -0.405 55.858 56.287 -0.039 0.000 0.809 145 K CB 1.839 34.318 32.500 -0.034 0.000 1.131 145 K HN 0.127 nan 8.250 nan 0.000 0.427 146 S N -0.115 115.586 115.700 0.002 0.000 2.562 146 S HA 0.004 4.474 4.470 0.001 0.000 0.221 146 S C 0.660 175.275 174.600 0.025 0.000 0.975 146 S CA -0.137 58.076 58.200 0.021 0.000 0.918 146 S CB 0.186 63.404 63.200 0.030 0.000 0.772 146 S HN 0.343 nan 8.310 nan 0.000 0.531 147 S N -0.149 115.561 115.700 0.017 0.000 2.575 147 S HA 0.629 5.099 4.470 0.001 0.000 0.278 147 S C 0.159 174.771 174.600 0.019 0.000 1.139 147 S CA 0.163 58.376 58.200 0.022 0.000 0.954 147 S CB 0.833 64.045 63.200 0.020 0.000 1.054 147 S HN 1.276 nan 8.310 nan 0.000 0.483 148 G N 2.844 111.660 108.800 0.027 0.000 2.698 148 G HA2 -0.006 3.955 3.960 0.001 0.000 0.233 148 G HA3 -0.006 3.955 3.960 0.001 0.000 0.233 148 G C -0.305 174.611 174.900 0.027 0.000 1.352 148 G CA -0.064 45.056 45.100 0.032 0.000 0.879 148 G HN 2.087 nan 8.290 nan 0.000 0.567 149 S N -2.096 113.624 115.700 0.033 0.000 2.541 149 S HA 0.804 5.275 4.470 0.001 0.000 0.271 149 S C -0.676 173.925 174.600 0.001 0.000 1.133 149 S CA 0.593 58.797 58.200 0.005 0.000 0.876 149 S CB 2.062 65.338 63.200 0.127 0.000 1.105 149 S HN 2.317 nan 8.310 nan 0.000 0.470 150 S N 1.554 117.183 115.700 -0.118 0.000 2.706 150 S HA 0.532 5.003 4.470 0.001 0.000 0.270 150 S C -2.074 172.417 174.600 -0.182 0.000 1.163 150 S CA -0.512 57.658 58.200 -0.050 0.000 1.042 150 S CB 0.337 63.519 63.200 -0.030 0.000 1.079 150 S HN 0.630 nan 8.310 nan 0.000 0.474 151 Y N 5.148 125.481 120.300 0.055 0.000 2.341 151 Y HA 0.444 4.994 4.550 0.001 0.000 0.340 151 Y C -1.564 174.371 175.900 0.057 0.000 0.997 151 Y CA -1.496 56.645 58.100 0.068 0.000 1.149 151 Y CB 0.931 39.440 38.460 0.080 0.000 1.171 151 Y HN 0.497 nan 8.280 nan 0.000 0.494 152 P HA 0.199 nan 4.420 nan 0.000 0.281 152 P C 0.102 177.494 177.300 0.152 0.000 1.249 152 P CA -0.293 62.874 63.100 0.112 0.000 0.810 152 P CB 1.998 33.735 31.700 0.061 0.000 1.008 153 S N 0.425 116.180 115.700 0.092 0.000 2.368 153 S HA -0.001 4.469 4.470 0.001 0.000 0.224 153 S C 0.973 175.652 174.600 0.130 0.000 1.029 153 S CA 0.736 58.974 58.200 0.064 0.000 0.988 153 S CB -0.234 62.977 63.200 0.019 0.000 0.838 153 S HN 0.359 nan 8.310 nan 0.000 0.462 154 L N 1.908 123.170 121.223 0.065 0.000 2.325 154 L HA 0.465 4.805 4.340 0.001 0.000 0.279 154 L C -0.071 176.731 176.870 -0.114 0.000 1.054 154 L CA -0.750 54.035 54.840 -0.092 0.000 0.804 154 L CB 0.662 42.578 42.059 -0.238 0.000 1.200 154 L HN 0.201 nan 8.230 nan 0.000 0.436 155 L N 3.466 124.509 121.223 -0.300 0.000 2.490 155 L HA 0.066 4.407 4.340 0.001 0.000 0.274 155 L C 0.198 176.802 176.870 -0.444 0.000 1.201 155 L CA 0.656 55.023 54.840 -0.787 0.000 0.869 155 L CB 0.144 41.756 42.059 -0.745 0.000 1.123 155 L HN 0.517 nan 8.230 nan 0.000 0.484 156 Q N 3.950 123.463 119.800 -0.477 0.000 2.257 156 Q HA 0.460 4.801 4.340 0.001 0.000 0.262 156 Q C -1.022 174.726 176.000 -0.420 0.000 0.997 156 Q CA -0.379 55.209 55.803 -0.357 0.000 0.873 156 Q CB 1.964 30.550 28.738 -0.253 0.000 1.312 156 Q HN 0.728 nan 8.270 nan 0.000 0.450 157 c N 1.617 119.867 118.600 -0.584 0.000 2.802 157 c HA 0.811 5.382 4.570 0.001 0.000 0.307 157 c C -0.936 172.772 174.090 -0.637 0.000 1.222 157 c CA -0.590 55.341 56.329 -0.662 0.000 1.580 157 c CB 1.672 43.615 42.510 -0.945 0.000 2.119 157 c HN 0.786 nan 8.230 nan 0.000 0.479 158 L N 2.693 123.757 121.223 -0.265 0.000 2.526 158 L HA 0.509 4.850 4.340 0.001 0.000 0.263 158 L C -1.143 175.777 176.870 0.083 0.000 0.943 158 L CA -0.168 54.655 54.840 -0.028 0.000 0.859 158 L CB 1.237 43.303 42.059 0.012 0.000 1.313 158 L HN 0.638 nan 8.230 nan 0.000 0.406 159 K N 4.051 124.566 120.400 0.192 0.000 2.211 159 K HA 0.881 5.201 4.320 0.001 0.000 0.275 159 K C -0.886 175.831 176.600 0.196 0.000 1.024 159 K CA -0.320 56.063 56.287 0.160 0.000 0.887 159 K CB 1.655 34.257 32.500 0.170 0.000 1.084 159 K HN 0.710 nan 8.250 nan 0.000 0.463 160 A N 4.092 126.943 122.820 0.051 0.000 2.574 160 A HA 0.601 4.921 4.320 0.001 0.000 0.297 160 A C -2.852 174.600 177.584 -0.220 0.000 1.062 160 A CA -1.497 50.462 52.037 -0.129 0.000 0.686 160 A CB 1.572 20.451 19.000 -0.202 0.000 1.285 160 A HN 0.444 nan 8.150 nan 0.000 0.403 161 P HA 0.423 nan 4.420 nan 0.000 0.290 161 P C -0.355 176.798 177.300 -0.245 0.000 1.275 161 P CA -0.302 62.660 63.100 -0.229 0.000 0.841 161 P CB 1.384 32.971 31.700 -0.188 0.000 1.042 162 V N 3.901 123.710 119.914 -0.175 0.000 2.540 162 V HA -0.038 4.083 4.120 0.001 0.000 0.297 162 V C 1.077 177.096 176.094 -0.125 0.000 1.024 162 V CA 0.358 62.568 62.300 -0.150 0.000 1.105 162 V CB -0.583 31.175 31.823 -0.108 0.000 0.938 162 V HN 0.355 nan 8.190 nan 0.000 0.482 163 L N 4.452 125.606 121.223 -0.114 0.000 2.421 163 L HA 0.393 4.734 4.340 0.001 0.000 0.263 163 L C 0.935 177.774 176.870 -0.052 0.000 1.122 163 L CA -0.284 54.505 54.840 -0.085 0.000 0.804 163 L CB 1.396 43.410 42.059 -0.076 0.000 1.150 163 L HN 0.825 nan 8.230 nan 0.000 0.457 164 S N -0.967 114.709 115.700 -0.039 0.000 2.568 164 S HA -0.058 4.412 4.470 0.001 0.000 0.282 164 S C 0.605 175.196 174.600 -0.015 0.000 1.338 164 S CA -0.406 57.780 58.200 -0.024 0.000 1.045 164 S CB 1.089 64.278 63.200 -0.018 0.000 0.873 164 S HN 0.746 nan 8.310 nan 0.000 0.516 165 D N 1.933 122.328 120.400 -0.008 0.000 2.144 165 D HA -0.165 4.475 4.640 0.001 0.000 0.199 165 D C 2.126 178.430 176.300 0.008 0.000 0.984 165 D CA 1.927 55.928 54.000 0.002 0.000 0.834 165 D CB -0.340 40.462 40.800 0.003 0.000 0.955 165 D HN 0.681 nan 8.370 nan 0.000 0.465 166 S N -1.239 114.463 115.700 0.003 0.000 2.368 166 S HA -0.119 4.352 4.470 0.001 0.000 0.224 166 S C 2.220 176.823 174.600 0.005 0.000 1.029 166 S CA 1.193 59.397 58.200 0.006 0.000 0.988 166 S CB -0.578 62.623 63.200 0.002 0.000 0.838 166 S HN 0.117 nan 8.310 nan 0.000 0.462 167 S N 0.495 116.194 115.700 -0.003 0.000 2.370 167 S HA -0.148 4.323 4.470 0.001 0.000 0.226 167 S C 2.167 176.765 174.600 -0.003 0.000 1.033 167 S CA 1.207 59.402 58.200 -0.009 0.000 1.011 167 S CB -0.972 62.218 63.200 -0.017 0.000 0.852 167 S HN 0.769 nan 8.310 nan 0.000 0.457 168 c N 1.612 120.218 118.600 0.010 0.000 2.453 168 c HA 0.020 4.591 4.570 0.001 0.000 0.277 168 c C 2.469 176.603 174.090 0.074 0.000 1.262 168 c CA 0.922 57.273 56.329 0.037 0.000 1.718 168 c CB -1.116 41.410 42.510 0.026 0.000 2.031 168 c HN 0.551 nan 8.230 nan 0.000 0.480 169 K N 0.454 120.889 120.400 0.057 0.000 2.147 169 K HA -0.086 4.234 4.320 0.001 0.000 0.205 169 K C 2.126 178.764 176.600 0.063 0.000 1.049 169 K CA 1.725 58.055 56.287 0.072 0.000 0.936 169 K CB -0.167 32.362 32.500 0.050 0.000 0.722 169 K HN 0.434 nan 8.250 nan 0.000 0.446 170 S N 0.245 115.961 115.700 0.028 0.000 2.461 170 S HA -0.009 4.462 4.470 0.001 0.000 0.228 170 S C 1.815 176.393 174.600 -0.036 0.000 1.005 170 S CA 0.595 58.798 58.200 0.005 0.000 0.942 170 S CB 0.126 63.323 63.200 -0.005 0.000 0.776 170 S HN 0.188 nan 8.310 nan 0.000 0.514 171 S N 0.195 115.852 115.700 -0.072 0.000 2.387 171 S HA 0.054 4.525 4.470 0.001 0.000 0.226 171 S C -0.082 174.248 174.600 -0.450 0.000 1.026 171 S CA 0.797 58.830 58.200 -0.279 0.000 0.972 171 S CB -0.095 62.906 63.200 -0.333 0.000 0.814 171 S HN 0.570 nan 8.310 nan 0.000 0.477 172 Y N 0.887 121.187 120.300 0.001 0.000 2.584 172 Y HA 0.386 4.936 4.550 -0.000 0.000 0.358 172 Y C -2.936 173.010 175.900 0.076 0.000 1.028 172 Y CA -2.871 55.256 58.100 0.044 0.000 1.148 172 Y CB 0.256 38.747 38.460 0.052 0.000 1.126 172 Y HN 0.023 nan 8.280 nan 0.000 0.658 173 P HA 0.075 nan 4.420 nan 0.000 0.260 173 P C 1.045 178.421 177.300 0.127 0.000 1.185 173 P CA 1.620 64.789 63.100 0.116 0.000 0.763 173 P CB 0.689 32.436 31.700 0.078 0.000 0.776 174 G N 3.172 112.034 108.800 0.104 0.000 2.199 174 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 174 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 174 G C 0.852 175.805 174.900 0.089 0.000 0.982 174 G CA 0.121 45.270 45.100 0.082 0.000 0.632 174 G HN 0.554 nan 8.290 nan 0.000 0.529 175 Q N -0.680 119.205 119.800 0.142 0.000 2.350 175 Q HA 0.338 4.679 4.340 0.001 0.000 0.225 175 Q C 0.671 176.778 176.000 0.177 0.000 0.878 175 Q CA 0.010 55.896 55.803 0.138 0.000 0.935 175 Q CB 0.872 29.731 28.738 0.201 0.000 1.099 175 Q HN 0.493 nan 8.270 nan 0.000 0.527 176 I N 2.876 123.553 120.570 0.178 0.000 2.337 176 I HA 0.085 4.256 4.170 0.001 0.000 0.291 176 I C 0.971 177.148 176.117 0.101 0.000 1.046 176 I CA 0.232 61.626 61.300 0.157 0.000 1.324 176 I CB 0.445 38.521 38.000 0.127 0.000 1.409 176 I HN 0.084 nan 8.210 nan 0.000 0.494 177 T N 1.864 116.476 114.554 0.098 0.000 2.849 177 T HA 0.420 4.770 4.350 0.001 0.000 0.276 177 T C 1.305 176.036 174.700 0.051 0.000 0.971 177 T CA -0.187 61.950 62.100 0.061 0.000 0.949 177 T CB 1.403 70.302 68.868 0.053 0.000 1.093 177 T HN 0.660 nan 8.240 nan 0.000 0.545 178 G N -0.013 108.804 108.800 0.028 0.000 2.679 178 G HA2 -0.044 3.916 3.960 0.001 0.000 0.212 178 G HA3 -0.044 3.916 3.960 0.001 0.000 0.212 178 G C 0.972 175.882 174.900 0.016 0.000 1.137 178 G CA -0.150 44.958 45.100 0.013 0.000 0.787 178 G HN 0.724 nan 8.290 nan 0.000 0.534 179 N N 0.185 118.914 118.700 0.048 0.000 2.251 179 N HA 0.229 4.970 4.740 0.001 0.000 0.217 179 N C -0.014 175.580 175.510 0.140 0.000 1.124 179 N CA 0.190 53.297 53.050 0.096 0.000 0.843 179 N CB 0.549 39.126 38.487 0.149 0.000 1.024 179 N HN 0.313 nan 8.380 nan 0.000 0.501 180 M N 1.089 120.749 119.600 0.100 0.000 2.395 180 M HA 0.509 4.989 4.480 0.001 0.000 0.307 180 M C -0.553 175.780 176.300 0.055 0.000 1.091 180 M CA -0.772 54.582 55.300 0.091 0.000 0.919 180 M CB 2.782 35.440 32.600 0.097 0.000 1.662 180 M HN -0.098 nan 8.290 nan 0.000 0.440 181 I N -1.470 119.135 120.570 0.058 0.000 2.740 181 I HA 0.714 4.884 4.170 0.001 0.000 0.303 181 I C -1.046 175.102 176.117 0.052 0.000 1.044 181 I CA -0.743 60.580 61.300 0.039 0.000 1.064 181 I CB 2.007 40.023 38.000 0.026 0.000 1.249 181 I HN 0.585 nan 8.210 nan 0.000 0.433 182 c N 4.113 122.723 118.600 0.018 0.000 2.350 182 c HA 0.683 5.254 4.570 0.001 0.000 0.348 182 c C 0.234 174.314 174.090 -0.017 0.000 1.260 182 c CA -0.345 56.003 56.329 0.032 0.000 1.966 182 c CB 0.840 43.351 42.510 0.003 0.000 2.380 182 c HN 0.569 nan 8.230 nan 0.000 0.535 183 V N 4.392 124.302 119.914 -0.007 0.000 2.385 183 V HA 0.340 4.461 4.120 0.001 0.000 0.277 183 V C -0.828 175.170 176.094 -0.161 0.000 1.012 183 V CA -0.220 61.947 62.300 -0.223 0.000 0.832 183 V CB 0.137 31.605 31.823 -0.591 0.000 1.028 183 V HN 0.698 nan 8.190 nan 0.000 0.436 184 F N 3.677 123.637 119.950 0.017 0.000 2.415 184 F HA 0.477 5.005 4.527 0.002 0.000 0.348 184 F C 1.241 177.044 175.800 0.006 0.000 1.119 184 F CA -0.678 57.328 58.000 0.009 0.000 1.069 184 F CB 1.529 40.535 39.000 0.011 0.000 1.124 184 F HN 0.268 nan 8.300 nan 0.000 0.472 185 L N 1.682 122.988 121.223 0.138 0.000 2.275 185 L HA -0.129 4.212 4.340 0.001 0.000 0.215 185 L C 1.499 178.419 176.870 0.084 0.000 1.119 185 L CA 1.102 55.986 54.840 0.074 0.000 0.790 185 L CB -0.371 41.709 42.059 0.035 0.000 0.919 185 L HN 0.637 nan 8.230 nan 0.000 0.443 186 E N 0.420 120.693 120.200 0.122 0.000 2.418 186 E HA 0.099 4.449 4.350 0.001 0.000 0.197 186 E C 0.932 177.573 176.600 0.069 0.000 1.026 186 E CA 0.538 56.985 56.400 0.078 0.000 0.862 186 E CB -0.160 29.575 29.700 0.058 0.000 0.799 186 E HN 0.384 nan 8.360 nan 0.000 0.518 187 G N 1.745 110.615 108.800 0.117 0.000 3.277 187 G HA2 -0.293 3.668 3.960 0.001 0.000 0.684 187 G HA3 -0.293 3.668 3.960 0.001 0.000 0.684 187 G C -0.869 174.064 174.900 0.056 0.000 0.923 187 G CA -0.247 44.913 45.100 0.100 0.000 0.779 187 G HN 0.168 nan 8.290 nan 0.000 0.508 188 K N 0.473 120.900 120.400 0.045 0.000 7.219 188 K HA -0.026 4.295 4.320 0.001 0.000 0.683 188 K C -0.334 176.406 176.600 0.233 0.000 2.548 188 K CA 1.639 57.985 56.287 0.098 0.000 1.868 188 K CB -0.082 32.416 32.500 -0.002 0.000 1.932 188 K HN 1.110 nan 8.250 nan 0.000 0.297 189 D N -0.118 120.381 120.400 0.166 0.000 2.742 189 D HA 0.250 4.891 4.640 0.001 0.000 0.262 189 D C -0.971 175.405 176.300 0.126 0.000 1.240 189 D CA 0.143 54.242 54.000 0.165 0.000 0.752 189 D CB 1.285 42.168 40.800 0.137 0.000 1.290 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.267 115.523 115.700 0.150 0.000 2.655 190 S HA 0.771 5.242 4.470 0.001 0.000 0.265 190 S C 0.165 174.814 174.600 0.081 0.000 1.240 190 S CA -0.393 57.877 58.200 0.116 0.000 0.986 190 S CB 1.471 64.772 63.200 0.169 0.000 0.985 190 S HN 0.723 nan 8.310 nan 0.000 0.562 191 c N -0.651 117.995 118.600 0.077 0.000 3.276 191 c HA 0.512 5.083 4.570 0.001 0.000 0.370 191 c C -1.393 172.768 174.090 0.119 0.000 1.624 191 c CA -0.486 55.889 56.329 0.076 0.000 1.179 191 c CB 0.723 43.255 42.510 0.036 0.000 1.909 191 c HN 0.995 nan 8.230 nan 0.000 0.434 192 Q N 0.577 120.461 119.800 0.140 0.000 2.286 192 Q HA 0.422 4.763 4.340 0.001 0.000 0.290 192 Q C 0.966 177.170 176.000 0.340 0.000 1.049 192 Q CA 2.180 58.120 55.803 0.228 0.000 0.923 192 Q CB 0.276 29.166 28.738 0.254 0.000 1.183 192 Q HN 1.557 nan 8.270 nan 0.000 0.383 193 G N 2.810 111.819 108.800 0.348 0.000 2.213 193 G HA2 -0.233 3.727 3.960 0.001 0.000 0.236 193 G HA3 -0.233 3.727 3.960 0.001 0.000 0.236 193 G C 0.492 175.630 174.900 0.397 0.000 0.991 193 G CA 0.183 45.541 45.100 0.430 0.000 0.629 193 G HN 0.634 nan 8.290 nan 0.000 0.517 194 D N 0.773 121.336 120.400 0.272 0.000 2.346 194 D HA 0.206 4.847 4.640 0.001 0.000 0.206 194 D C 1.455 177.857 176.300 0.171 0.000 1.001 194 D CA 0.666 54.794 54.000 0.214 0.000 0.871 194 D CB 0.118 41.008 40.800 0.149 0.000 0.943 194 D HN 0.332 nan 8.370 nan 0.000 0.518 195 S N -0.625 115.177 115.700 0.170 0.000 2.571 195 S HA 0.215 4.686 4.470 0.001 0.000 0.298 195 S C 1.560 176.178 174.600 0.029 0.000 1.280 195 S CA 1.098 59.385 58.200 0.144 0.000 1.052 195 S CB 0.633 63.993 63.200 0.266 0.000 0.799 195 S HN 0.506 nan 8.310 nan 0.000 0.501 196 G N 2.147 110.947 108.800 -0.000 0.000 2.253 196 G HA2 -0.206 3.755 3.960 0.001 0.000 0.251 196 G HA3 -0.206 3.755 3.960 0.001 0.000 0.251 196 G C 0.437 175.366 174.900 0.049 0.000 0.998 196 G CA 0.171 45.252 45.100 -0.031 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 0.650 109.507 108.800 0.096 0.000 2.580 197 G HA2 0.645 4.606 3.960 0.001 0.000 0.278 197 G HA3 0.645 4.606 3.960 0.001 0.000 0.278 197 G C -2.189 172.796 174.900 0.142 0.000 1.212 197 G CA -0.437 44.738 45.100 0.124 0.000 0.939 197 G HN 0.325 nan 8.290 nan 0.000 0.513 198 P HA 0.320 nan 4.420 nan 0.000 0.288 198 P C -0.791 176.568 177.300 0.098 0.000 1.267 198 P CA -0.393 62.794 63.100 0.146 0.000 0.815 198 P CB 1.904 33.760 31.700 0.260 0.000 0.989 199 V N 4.122 124.057 119.914 0.035 0.000 2.350 199 V HA 0.234 4.355 4.120 0.001 0.000 0.285 199 V C 0.213 176.271 176.094 -0.061 0.000 1.014 199 V CA -0.628 61.635 62.300 -0.063 0.000 0.831 199 V CB 1.757 33.454 31.823 -0.210 0.000 1.000 199 V HN 0.269 nan 8.190 nan 0.000 0.433 200 V N 4.424 124.311 119.914 -0.045 0.000 2.378 200 V HA 0.434 4.554 4.120 0.001 0.000 0.288 200 V C -0.255 175.808 176.094 -0.052 0.000 1.016 200 V CA -0.350 61.907 62.300 -0.071 0.000 0.840 200 V CB 1.590 33.359 31.823 -0.091 0.000 0.994 200 V HN 0.989 nan 8.190 nan 0.000 0.431 201 c N 4.544 123.107 118.600 -0.062 0.000 2.340 201 c HA 0.523 5.094 4.570 0.001 0.000 0.323 201 c C 0.831 174.897 174.090 -0.040 0.000 1.260 201 c CA -1.074 55.226 56.329 -0.048 0.000 1.464 201 c CB 0.451 42.926 42.510 -0.058 0.000 2.156 201 c HN 0.958 nan 8.230 nan 0.000 0.476 202 N N 1.477 120.162 118.700 -0.026 0.000 2.735 202 N HA -0.199 4.542 4.740 0.001 0.000 0.248 202 N C 1.060 176.553 175.510 -0.027 0.000 1.083 202 N CA 1.590 54.627 53.050 -0.021 0.000 0.703 202 N CB -0.984 37.490 38.487 -0.022 0.000 1.005 202 N HN 1.643 nan 8.380 nan 0.000 0.550 203 G N -0.989 107.791 108.800 -0.034 0.000 2.162 203 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 203 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 203 G C 0.064 174.911 174.900 -0.088 0.000 0.976 203 G CA 1.123 46.193 45.100 -0.050 0.000 0.655 203 G HN 0.589 nan 8.290 nan 0.000 0.533 210 Q N 2.502 122.282 119.800 -0.033 0.000 2.378 210 Q HA 0.511 4.852 4.340 0.001 0.000 0.229 210 Q C 0.557 176.567 176.000 0.016 0.000 0.882 210 Q CA 0.795 56.591 55.803 -0.011 0.000 0.936 210 Q CB 1.939 30.653 28.738 -0.039 0.000 1.092 210 Q HN 0.763 nan 8.270 nan 0.000 0.535 211 G N 0.309 109.116 108.800 0.012 0.000 2.619 211 G HA2 0.681 4.641 3.960 0.001 0.000 0.296 211 G HA3 0.681 4.641 3.960 0.001 0.000 0.296 211 G C -1.299 173.686 174.900 0.141 0.000 1.334 211 G CA -0.532 44.615 45.100 0.078 0.000 0.934 211 G HN 0.010 nan 8.290 nan 0.000 0.476 212 I N 0.982 121.679 120.570 0.212 0.000 2.436 212 I HA 0.235 4.405 4.170 0.001 0.000 0.289 212 I C 0.083 176.349 176.117 0.248 0.000 1.010 212 I CA -1.028 60.385 61.300 0.188 0.000 1.098 212 I CB 2.291 40.348 38.000 0.095 0.000 1.266 212 I HN 0.139 nan 8.210 nan 0.000 0.434 213 V N 5.275 125.339 119.914 0.249 0.000 2.509 213 V HA -0.047 4.074 4.120 0.001 0.000 0.297 213 V C 0.810 176.910 176.094 0.010 0.000 1.014 213 V CA 0.831 63.163 62.300 0.054 0.000 1.127 213 V CB 0.731 32.630 31.823 0.126 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 4.774 120.384 115.700 -0.149 0.000 3.393 214 S HA 0.373 4.843 4.470 0.001 0.000 0.209 214 S C -0.103 174.582 174.600 0.141 0.000 0.897 214 S CA 0.029 58.308 58.200 0.132 0.000 0.825 214 S CB 0.574 63.866 63.200 0.154 0.000 0.898 214 S HN 0.889 nan 8.310 nan 0.000 0.615 215 W N 0.223 121.375 121.300 -0.247 0.000 2.961 215 W HA 0.654 5.313 4.660 -0.001 0.000 0.368 215 W C -0.522 175.840 176.519 -0.261 0.000 1.213 215 W CA -0.473 56.737 57.345 -0.226 0.000 1.173 215 W CB 0.388 29.714 29.460 -0.224 0.000 1.487 215 W HN 0.641 nan 8.180 nan 0.000 0.585 216 G N -0.158 108.727 108.800 0.142 0.000 2.356 216 G HA2 0.465 4.425 3.960 0.001 0.000 0.294 216 G HA3 0.465 4.425 3.960 0.001 0.000 0.294 216 G C -2.470 172.679 174.900 0.416 0.000 1.423 216 G CA -0.870 44.202 45.100 -0.047 0.000 0.806 216 G HN 0.433 nan 8.290 nan 0.000 0.527 220 c N 0.975 119.645 118.600 0.116 0.000 3.359 220 c HA 0.810 5.381 4.570 0.001 0.000 0.194 220 c C -0.540 173.602 174.090 0.087 0.000 1.659 220 c CA -0.651 55.736 56.329 0.097 0.000 1.338 220 c CB -0.872 41.681 42.510 0.072 0.000 2.109 220 c HN 0.610 nan 8.230 nan 0.000 0.518 221 Q N 0.229 120.081 119.800 0.085 0.000 2.964 221 Q HA 0.091 4.431 4.340 0.001 0.000 0.215 221 Q C -1.247 174.790 176.000 0.061 0.000 1.019 221 Q CA -0.271 55.575 55.803 0.073 0.000 0.990 221 Q CB 0.609 29.401 28.738 0.089 0.000 2.131 221 Q HN 0.574 nan 8.270 nan 0.000 0.522 222 K N 1.232 121.658 120.400 0.045 0.000 2.527 222 K HA 0.012 4.332 4.320 0.001 0.000 0.278 222 K C 0.248 176.855 176.600 0.012 0.000 0.981 222 K CA 0.861 57.168 56.287 0.033 0.000 1.009 222 K CB 0.010 32.524 32.500 0.023 0.000 0.895 222 K HN 0.708 nan 8.250 nan 0.000 0.493 223 N N 0.752 119.450 118.700 -0.003 0.000 2.778 223 N HA -0.188 4.553 4.740 0.001 0.000 0.249 223 N C -0.950 174.480 175.510 -0.133 0.000 1.069 223 N CA 0.823 53.841 53.050 -0.054 0.000 0.831 223 N CB -0.269 38.186 38.487 -0.054 0.000 1.142 223 N HN 0.387 nan 8.380 nan 0.000 0.573 224 K N -0.008 120.347 120.400 -0.075 0.000 2.954 224 K HA 0.278 4.598 4.320 0.001 0.000 0.171 224 K C -2.497 174.133 176.600 0.050 0.000 1.079 224 K CA -1.283 54.940 56.287 -0.106 0.000 0.908 224 K CB 1.177 33.704 32.500 0.046 0.000 1.142 224 K HN 0.164 nan 8.250 nan 0.000 0.613 225 P HA 0.049 nan 4.420 nan 0.000 0.273 225 P C 0.448 177.795 177.300 0.079 0.000 1.250 225 P CA -0.170 62.979 63.100 0.082 0.000 0.793 225 P CB 0.789 32.514 31.700 0.042 0.000 1.011 226 G N -0.281 108.559 108.800 0.067 0.000 2.491 226 G HA2 0.407 4.367 3.960 0.001 0.000 0.242 226 G HA3 0.407 4.367 3.960 0.001 0.000 0.242 226 G C -0.553 174.205 174.900 -0.236 0.000 1.266 226 G CA -0.350 44.693 45.100 -0.095 0.000 0.844 226 G HN 0.339 nan 8.290 nan 0.000 0.571 227 V N 1.995 121.436 119.914 -0.788 0.000 2.513 227 V HA 0.498 4.618 4.120 0.001 0.000 0.299 227 V C -0.979 174.619 176.094 -0.826 0.000 1.035 227 V CA -0.688 61.121 62.300 -0.819 0.000 0.889 227 V CB 1.093 31.929 31.823 -1.644 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.440 228 Y N 0.550 120.712 120.300 -0.229 0.000 2.512 228 Y HA 0.483 5.033 4.550 -0.000 0.000 0.348 228 Y C 0.758 176.651 175.900 -0.013 0.000 0.990 228 Y CA -0.892 57.158 58.100 -0.083 0.000 1.033 228 Y CB 1.930 40.353 38.460 -0.061 0.000 1.259 228 Y HN 0.572 nan 8.280 nan 0.000 0.461 229 T N 2.613 117.261 114.554 0.158 0.000 2.902 229 T HA 0.032 4.382 4.350 0.001 0.000 0.301 229 T C 0.120 174.931 174.700 0.185 0.000 1.012 229 T CA -0.355 61.833 62.100 0.147 0.000 1.151 229 T CB 0.143 69.046 68.868 0.059 0.000 0.946 229 T HN 0.381 nan 8.240 nan 0.000 0.542 230 K N 3.870 124.405 120.400 0.226 0.000 2.127 230 K HA 0.198 4.519 4.320 0.001 0.000 0.261 230 K C 1.003 177.770 176.600 0.277 0.000 1.129 230 K CA -0.321 56.080 56.287 0.190 0.000 0.993 230 K CB -0.115 32.457 32.500 0.120 0.000 1.410 230 K HN 0.403 nan 8.250 nan 0.000 0.380 231 V N 2.955 123.009 119.914 0.235 0.000 2.490 231 V HA -0.328 3.793 4.120 0.001 0.000 0.250 231 V C 2.287 178.516 176.094 0.225 0.000 1.061 231 V CA 1.830 64.303 62.300 0.288 0.000 1.064 231 V CB -0.928 30.990 31.823 0.159 0.000 0.670 231 V HN 0.975 nan 8.190 nan 0.000 0.461 232 c N 0.155 118.818 118.600 0.106 0.000 2.422 232 c HA -0.050 4.521 4.570 0.001 0.000 0.286 232 c C 2.230 176.310 174.090 -0.017 0.000 1.412 232 c CA 0.465 56.819 56.329 0.041 0.000 1.786 232 c CB -1.696 40.821 42.510 0.012 0.000 1.835 232 c HN 0.557 nan 8.230 nan 0.000 0.533 233 N N 0.030 118.670 118.700 -0.100 0.000 2.457 233 N HA 0.039 4.779 4.740 0.001 0.000 0.180 233 N C 0.768 175.983 175.510 -0.491 0.000 1.050 233 N CA 1.030 53.865 53.050 -0.359 0.000 0.906 233 N CB -0.340 37.781 38.487 -0.611 0.000 0.968 233 N HN 0.751 nan 8.380 nan 0.000 0.445 234 Y N -1.085 119.274 120.300 0.098 0.000 2.481 234 Y HA 0.249 4.800 4.550 0.002 0.000 0.247 234 Y C 1.823 177.856 175.900 0.222 0.000 1.151 234 Y CA -0.270 57.950 58.100 0.199 0.000 1.238 234 Y CB 0.184 38.784 38.460 0.234 0.000 1.179 234 Y HN -0.207 nan 8.280 nan 0.000 0.524 235 V N 0.308 120.340 119.914 0.198 0.000 2.332 235 V HA -0.351 3.769 4.120 0.001 0.000 0.248 235 V C 1.673 177.825 176.094 0.097 0.000 1.055 235 V CA 2.457 64.832 62.300 0.126 0.000 1.038 235 V CB -0.566 31.293 31.823 0.060 0.000 0.651 235 V HN 0.457 nan 8.190 nan 0.000 0.450 236 N N -1.262 117.501 118.700 0.106 0.000 2.142 236 N HA -0.206 4.534 4.740 0.001 0.000 0.186 236 N C 1.507 177.081 175.510 0.107 0.000 1.023 236 N CA 1.556 54.653 53.050 0.078 0.000 0.852 236 N CB -0.286 38.245 38.487 0.073 0.000 0.998 236 N HN 0.665 nan 8.380 nan 0.000 0.424 237 W N 1.697 123.034 121.300 0.062 0.000 2.338 237 W HA -0.057 4.604 4.660 0.002 0.000 0.304 237 W C 1.580 178.110 176.519 0.018 0.000 1.212 237 W CA 1.203 58.594 57.345 0.076 0.000 1.264 237 W CB -0.406 29.188 29.460 0.223 0.000 1.142 237 W HN 0.003 nan 8.180 nan 0.000 0.512 238 I N 0.486 121.030 120.570 -0.044 0.000 2.127 238 I HA -0.399 3.772 4.170 0.001 0.000 0.241 238 I C 2.588 178.460 176.117 -0.409 0.000 1.075 238 I CA 1.953 63.057 61.300 -0.327 0.000 1.334 238 I CB -0.896 37.071 38.000 -0.056 0.000 1.040 238 I HN 0.088 nan 8.210 nan 0.000 0.405 239 Q N 0.071 119.731 119.800 -0.232 0.000 2.096 239 Q HA -0.303 4.038 4.340 0.001 0.000 0.204 239 Q C 2.248 178.087 176.000 -0.268 0.000 0.982 239 Q CA 1.675 57.341 55.803 -0.229 0.000 0.850 239 Q CB -0.227 28.438 28.738 -0.122 0.000 0.901 239 Q HN 0.526 nan 8.270 nan 0.000 0.422 240 Q N -0.143 119.509 119.800 -0.247 0.000 2.050 240 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 240 Q C 1.839 177.643 176.000 -0.326 0.000 0.980 240 Q CA 1.833 57.500 55.803 -0.226 0.000 0.840 240 Q CB 0.134 28.779 28.738 -0.154 0.000 0.898 240 Q HN 0.333 nan 8.270 nan 0.000 0.424 241 T N 0.889 115.116 114.554 -0.545 0.000 2.737 241 T HA -0.089 4.262 4.350 0.001 0.000 0.265 241 T C 1.782 176.125 174.700 -0.596 0.000 1.038 241 T CA 1.218 62.961 62.100 -0.595 0.000 1.144 241 T CB -0.169 68.134 68.868 -0.942 0.000 0.866 241 T HN 0.254 nan 8.240 nan 0.000 0.434 242 I N 1.407 121.476 120.570 -0.835 0.000 2.208 242 I HA -0.207 3.963 4.170 0.001 0.000 0.245 242 I C 2.905 178.806 176.117 -0.360 0.000 1.097 242 I CA 1.205 61.924 61.300 -0.968 0.000 1.363 242 I CB -0.444 36.949 38.000 -1.011 0.000 1.051 242 I HN 0.204 nan 8.210 nan 0.000 0.413 243 A N 0.495 123.152 122.820 -0.270 0.000 1.930 243 A HA -0.061 4.260 4.320 0.001 0.000 0.217 243 A C 2.387 179.929 177.584 -0.069 0.000 1.175 243 A CA 1.658 53.617 52.037 -0.129 0.000 0.627 243 A CB -0.626 18.304 19.000 -0.117 0.000 0.815 243 A HN 0.434 nan 8.150 nan 0.000 0.443 244 A N -1.151 121.617 122.820 -0.087 0.000 2.208 244 A HA 0.172 4.492 4.320 0.001 0.000 0.209 244 A C 0.916 178.516 177.584 0.026 0.000 1.161 244 A CA 0.148 52.166 52.037 -0.032 0.000 0.782 244 A CB -0.149 18.823 19.000 -0.047 0.000 0.816 244 A HN 0.519 nan 8.150 nan 0.000 0.477 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.172 53.050 0.203 0.000 0.885 245 N CB 0.000 38.693 38.487 0.343 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667