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 1tx6_1_D 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 0.000 176.087 176.117 -0.050 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 17 V N 4.396 124.299 119.914 -0.018 0.000 2.407 17 V HA 0.697 4.817 4.120 0.000 0.000 0.278 17 V C 1.202 177.293 176.094 -0.007 0.000 1.037 17 V CA 0.623 62.912 62.300 -0.018 0.000 0.900 17 V CB 1.196 33.017 31.823 -0.003 0.000 0.983 17 V HN 1.111 nan 8.190 nan 0.000 0.459 18 G N 3.513 112.302 108.800 -0.018 0.000 2.136 18 G HA2 -0.127 3.833 3.960 0.000 0.000 0.242 18 G HA3 -0.127 3.833 3.960 0.000 0.000 0.242 18 G C 0.419 175.318 174.900 -0.002 0.000 0.989 18 G CA 0.109 45.198 45.100 -0.017 0.000 0.682 18 G HN 1.279 nan 8.290 nan 0.000 0.522 19 G N -0.746 108.043 108.800 -0.018 0.000 2.857 19 G HA2 0.886 4.846 3.960 0.000 0.000 0.217 19 G HA3 0.886 4.846 3.960 0.000 0.000 0.217 19 G C -0.362 174.562 174.900 0.040 0.000 1.357 19 G CA -0.388 44.692 45.100 -0.032 0.000 1.033 19 G HN 1.233 nan 8.290 nan 0.000 0.571 20 Y N -3.055 117.227 120.300 -0.031 0.000 2.609 20 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 20 Y C -0.148 175.732 175.900 -0.033 0.000 1.058 20 Y CA -1.406 56.677 58.100 -0.028 0.000 1.055 20 Y CB 0.695 39.143 38.460 -0.021 0.000 1.292 20 Y HN 0.374 nan 8.280 nan 0.000 0.476 21 T N 2.807 117.434 114.554 0.121 0.000 2.799 21 T HA 0.241 4.591 4.350 0.000 0.000 0.296 21 T C -0.062 174.717 174.700 0.133 0.000 0.947 21 T CA -0.395 61.733 62.100 0.047 0.000 1.141 21 T CB -0.730 68.186 68.868 0.080 0.000 0.891 21 T HN 0.784 nan 8.240 nan 0.000 0.533 22 c N 2.926 121.523 118.600 -0.005 0.000 2.727 22 c HA 0.547 5.117 4.570 0.000 0.000 0.401 22 c C 1.451 175.605 174.090 0.107 0.000 1.294 22 c CA -1.410 54.947 56.329 0.047 0.000 2.134 22 c CB -0.884 41.574 42.510 -0.087 0.000 2.724 22 c HN 0.969 nan 8.230 nan 0.000 0.677 23 A N 1.964 124.818 122.820 0.058 0.000 2.440 23 A HA 0.533 4.853 4.320 0.000 0.000 0.251 23 A C 0.740 178.214 177.584 -0.182 0.000 1.089 23 A CA 0.189 52.208 52.037 -0.030 0.000 0.779 23 A CB -0.176 18.811 19.000 -0.022 0.000 1.022 23 A HN 1.805 nan 8.150 nan 0.000 0.492 24 A N 3.511 126.041 122.820 -0.484 0.000 2.600 24 A HA 0.167 4.487 4.320 0.000 0.000 0.244 24 A C 0.985 178.376 177.584 -0.322 0.000 1.016 24 A CA 0.688 52.214 52.037 -0.852 0.000 0.778 24 A CB -0.536 17.978 19.000 -0.810 0.000 0.920 24 A HN 1.312 nan 8.150 nan 0.000 0.513 25 N N 0.821 119.406 118.700 -0.191 0.000 2.693 25 N HA -0.246 4.494 4.740 0.000 0.000 0.249 25 N C 1.061 176.509 175.510 -0.103 0.000 1.119 25 N CA 1.376 54.370 53.050 -0.093 0.000 0.717 25 N CB -1.609 36.838 38.487 -0.065 0.000 1.071 25 N HN 1.112 nan 8.380 nan 0.000 0.555 26 S N -0.878 114.753 115.700 -0.115 0.000 2.522 26 S HA 0.076 4.546 4.470 0.000 0.000 0.227 26 S C 0.947 175.465 174.600 -0.136 0.000 0.986 26 S CA 0.132 58.277 58.200 -0.090 0.000 0.929 26 S CB 0.334 63.501 63.200 -0.055 0.000 0.769 26 S HN 0.303 nan 8.310 nan 0.000 0.529 27 I N 3.144 123.575 120.570 -0.231 0.000 2.779 27 I HA 0.288 4.458 4.170 0.000 0.000 0.294 27 I C -1.862 173.951 176.117 -0.506 0.000 1.241 27 I CA -2.441 58.563 61.300 -0.493 0.000 1.069 27 I CB 0.041 37.733 38.000 -0.513 0.000 1.772 27 I HN 0.068 nan 8.210 nan 0.000 0.582 28 P HA -0.212 nan 4.420 nan 0.000 0.220 28 P C 1.137 178.391 177.300 -0.078 0.000 1.144 28 P CA 1.753 64.777 63.100 -0.128 0.000 0.800 28 P CB -0.112 31.576 31.700 -0.021 0.000 0.772 29 Y N -1.232 119.083 120.300 0.025 0.000 2.511 29 Y HA 0.376 4.927 4.550 0.000 0.000 0.279 29 Y C 1.204 177.131 175.900 0.044 0.000 1.157 29 Y CA -1.098 57.021 58.100 0.032 0.000 1.300 29 Y CB -1.389 37.088 38.460 0.029 0.000 1.052 29 Y HN -0.126 nan 8.280 nan 0.000 0.529 30 Q N 2.732 122.439 119.800 -0.155 0.000 2.296 30 Q HA 0.437 4.777 4.340 0.000 0.000 0.262 30 Q C -0.493 175.584 176.000 0.128 0.000 0.981 30 Q CA -0.426 55.372 55.803 -0.008 0.000 0.905 30 Q CB 1.145 29.780 28.738 -0.172 0.000 1.186 30 Q HN 0.357 nan 8.270 nan 0.000 0.399 31 V N 0.834 120.856 119.914 0.180 0.000 3.046 31 V HA 0.847 4.968 4.120 0.000 0.000 0.316 31 V C -0.703 175.522 176.094 0.219 0.000 1.104 31 V CA -0.777 61.616 62.300 0.155 0.000 1.006 31 V CB 2.036 33.897 31.823 0.062 0.000 1.058 31 V HN 0.713 nan 8.190 nan 0.000 0.440 32 S N 2.532 118.274 115.700 0.071 0.000 2.454 32 S HA 0.699 5.169 4.470 0.000 0.000 0.306 32 S C -0.689 173.832 174.600 -0.131 0.000 1.100 32 S CA -0.757 57.455 58.200 0.020 0.000 1.087 32 S CB 0.724 63.771 63.200 -0.256 0.000 1.019 32 S HN 0.795 nan 8.310 nan 0.000 0.480 33 L N 5.298 126.333 121.223 -0.314 0.000 2.265 33 L HA 0.508 4.849 4.340 0.000 0.000 0.288 33 L C 0.583 177.158 176.870 -0.491 0.000 1.058 33 L CA -0.597 53.968 54.840 -0.458 0.000 0.809 33 L CB 0.754 42.343 42.059 -0.783 0.000 1.179 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.360 109.189 108.800 0.048 0.000 2.624 38 G HA2 0.124 4.084 3.960 0.000 0.000 0.190 38 G HA3 0.124 4.084 3.960 0.000 0.000 0.190 38 G C -0.110 174.809 174.900 0.032 0.000 1.008 38 G CA 0.318 45.431 45.100 0.021 0.000 0.731 38 G HN 1.431 nan 8.290 nan 0.000 0.478 39 S N -0.872 114.867 115.700 0.065 0.000 2.550 39 S HA 0.542 5.012 4.470 0.000 0.000 0.270 39 S C -0.858 173.819 174.600 0.129 0.000 1.145 39 S CA -0.121 58.121 58.200 0.070 0.000 0.852 39 S CB 1.280 64.504 63.200 0.041 0.000 1.119 39 S HN 1.027 nan 8.310 nan 0.000 0.465 40 H N 2.562 121.627 119.070 -0.008 0.000 2.848 40 H HA 0.386 4.942 4.556 0.000 0.000 0.317 40 H C 0.434 175.790 175.328 0.047 0.000 1.046 40 H CA 0.662 56.670 56.048 -0.066 0.000 1.470 40 H CB 0.205 29.861 29.762 -0.177 0.000 1.483 40 H HN 0.575 nan 8.280 nan 0.000 0.548 41 F N 1.157 120.745 119.950 -0.602 0.000 2.834 41 F HA 0.434 4.961 4.527 0.000 0.000 0.332 41 F C -0.462 175.114 175.800 -0.374 0.000 1.056 41 F CA -0.738 57.047 58.000 -0.358 0.000 1.178 41 F CB -0.022 38.866 39.000 -0.187 0.000 1.037 41 F HN 0.437 nan 8.300 nan 0.000 0.580 42 c N 0.459 118.308 118.600 -1.251 0.000 3.321 42 c HA 0.803 5.373 4.570 0.000 0.000 0.329 42 c C 0.659 174.480 174.090 -0.448 0.000 1.394 42 c CA -0.595 55.340 56.329 -0.657 0.000 1.291 42 c CB 1.171 43.347 42.510 -0.557 0.000 1.606 42 c HN 0.675 nan 8.230 nan 0.000 0.463 43 G N -0.422 108.342 108.800 -0.059 0.000 2.613 43 G HA2 0.848 4.808 3.960 0.000 0.000 0.303 43 G HA3 0.848 4.808 3.960 0.000 0.000 0.303 43 G C -0.405 174.517 174.900 0.037 0.000 1.312 43 G CA 0.057 45.230 45.100 0.122 0.000 1.036 43 G HN 1.462 nan 8.290 nan 0.000 0.513 44 G N -1.881 106.981 108.800 0.103 0.000 2.576 44 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 44 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 44 G C -1.404 173.581 174.900 0.140 0.000 1.442 44 G CA -0.293 44.861 45.100 0.089 0.000 0.792 44 G HN 0.873 nan 8.290 nan 0.000 0.491 45 S N -0.528 115.258 115.700 0.143 0.000 2.532 45 S HA 0.514 4.985 4.470 0.000 0.000 0.299 45 S C -0.804 173.889 174.600 0.155 0.000 1.105 45 S CA -0.510 57.803 58.200 0.188 0.000 1.018 45 S CB 1.722 65.021 63.200 0.164 0.000 1.021 45 S HN 0.755 nan 8.310 nan 0.000 0.483 46 L N 4.961 126.290 121.223 0.176 0.000 2.315 46 L HA 0.472 4.812 4.340 0.000 0.000 0.283 46 L C 0.417 177.360 176.870 0.123 0.000 1.089 46 L CA 0.223 55.149 54.840 0.143 0.000 0.833 46 L CB 0.073 42.211 42.059 0.132 0.000 1.170 46 L HN 0.809 nan 8.230 nan 0.000 0.442 47 I N 1.625 122.264 120.570 0.115 0.000 4.154 47 I HA 0.443 4.614 4.170 0.000 0.000 0.334 47 I C 0.096 176.265 176.117 0.087 0.000 1.371 47 I CA -0.208 61.137 61.300 0.075 0.000 1.110 47 I CB -0.017 38.018 38.000 0.058 0.000 1.085 47 I HN 0.622 nan 8.210 nan 0.000 0.398 48 N N 1.009 119.786 118.700 0.128 0.000 3.265 48 N HA -0.004 4.736 4.740 0.000 0.000 0.235 48 N C 0.438 176.028 175.510 0.135 0.000 1.343 48 N CA 0.515 53.649 53.050 0.140 0.000 0.904 48 N CB 1.719 40.330 38.487 0.206 0.000 1.492 48 N HN 0.009 nan 8.380 nan 0.000 0.504 49 S N 1.416 117.178 115.700 0.104 0.000 2.440 49 S HA -0.140 4.331 4.470 0.000 0.000 0.238 49 S C 0.905 175.530 174.600 0.041 0.000 1.010 49 S CA 1.313 59.553 58.200 0.066 0.000 0.972 49 S CB -0.140 63.090 63.200 0.050 0.000 0.774 49 S HN 0.666 nan 8.310 nan 0.000 0.501 50 Q N -1.181 118.657 119.800 0.063 0.000 2.217 50 Q HA 0.285 4.625 4.340 0.000 0.000 0.217 50 Q C -1.162 174.663 176.000 -0.291 0.000 0.844 50 Q CA -0.242 55.495 55.803 -0.109 0.000 0.957 50 Q CB 0.553 29.197 28.738 -0.156 0.000 1.127 50 Q HN 0.633 nan 8.270 nan 0.000 0.503 51 W N 0.281 121.580 121.300 -0.002 0.000 2.883 51 W HA 0.551 5.211 4.660 0.000 0.000 0.335 51 W C -0.874 175.650 176.519 0.009 0.000 1.083 51 W CA -0.647 56.696 57.345 -0.005 0.000 1.233 51 W CB 1.463 30.910 29.460 -0.022 0.000 1.412 51 W HN -0.358 nan 8.180 nan 0.000 0.490 52 V N 3.764 123.831 119.914 0.255 0.000 2.604 52 V HA 0.553 4.673 4.120 0.000 0.000 0.305 52 V C -0.834 175.378 176.094 0.196 0.000 1.043 52 V CA -1.137 61.267 62.300 0.174 0.000 0.888 52 V CB 1.857 33.736 31.823 0.094 0.000 0.995 52 V HN 0.340 nan 8.190 nan 0.000 0.429 53 V N 4.546 124.555 119.914 0.158 0.000 2.547 53 V HA 0.903 5.024 4.120 0.000 0.000 0.299 53 V C -0.038 176.125 176.094 0.114 0.000 1.040 53 V CA 0.564 62.955 62.300 0.151 0.000 0.913 53 V CB 1.991 33.895 31.823 0.135 0.000 0.992 53 V HN 1.056 nan 8.190 nan 0.000 0.449 54 S N 4.288 120.047 115.700 0.099 0.000 2.929 54 S HA 0.864 5.334 4.470 0.000 0.000 0.311 54 S C -0.597 174.016 174.600 0.023 0.000 1.213 54 S CA -0.012 58.220 58.200 0.053 0.000 0.908 54 S CB 1.346 64.558 63.200 0.021 0.000 1.287 54 S HN 1.622 nan 8.310 nan 0.000 0.594 55 A N 0.493 123.293 122.820 -0.033 0.000 2.306 55 A HA 0.781 5.101 4.320 0.000 0.000 0.314 55 A C 1.068 178.550 177.584 -0.169 0.000 1.164 55 A CA 0.122 52.116 52.037 -0.071 0.000 0.822 55 A CB 0.611 19.569 19.000 -0.070 0.000 1.130 55 A HN 1.363 nan 8.150 nan 0.000 0.496 56 A N 1.136 123.803 122.820 -0.255 0.000 1.969 56 A HA -0.107 4.214 4.320 0.000 0.000 0.218 56 A C 1.725 179.012 177.584 -0.495 0.000 1.169 56 A CA 1.615 53.356 52.037 -0.494 0.000 0.635 56 A CB -0.915 17.470 19.000 -1.026 0.000 0.810 56 A HN 1.076 nan 8.150 nan 0.000 0.445 57 H N -2.037 116.839 119.070 -0.322 0.000 2.561 57 H HA -0.010 4.546 4.556 0.000 0.000 0.278 57 H C 1.093 176.477 175.328 0.092 0.000 1.014 57 H CA 1.225 57.278 56.048 0.007 0.000 1.211 57 H CB -0.693 29.195 29.762 0.210 0.000 1.365 57 H HN 0.370 nan 8.280 nan 0.000 0.594 58 c N 1.434 119.828 118.600 -0.343 0.000 2.625 58 c HA 0.119 4.689 4.570 0.000 0.000 0.285 58 c C 0.666 174.831 174.090 0.126 0.000 1.279 58 c CA -0.744 55.534 56.329 -0.086 0.000 1.698 58 c CB -2.343 40.073 42.510 -0.156 0.000 1.821 58 c HN 0.539 nan 8.230 nan 0.000 0.600 59 Y N 2.782 123.056 120.300 -0.044 0.000 2.480 59 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 59 Y C 0.326 176.205 175.900 -0.035 0.000 1.220 59 Y CA 0.763 58.852 58.100 -0.019 0.000 1.430 59 Y CB 0.214 38.643 38.460 -0.052 0.000 1.311 59 Y HN 0.217 nan 8.280 nan 0.000 0.575 60 K N 2.288 122.061 120.400 -1.045 0.000 2.562 60 K HA 0.159 4.479 4.320 0.000 0.000 0.267 60 K C 0.192 176.164 176.600 -1.047 0.000 0.938 60 K CA -0.092 55.722 56.287 -0.787 0.000 0.840 60 K CB 2.029 34.238 32.500 -0.485 0.000 1.390 60 K HN 0.629 nan 8.250 nan 0.000 0.428 61 S N 0.898 116.272 115.700 -0.544 0.000 2.481 61 S HA 0.012 4.482 4.470 0.000 0.000 0.231 61 S C 0.539 175.028 174.600 -0.185 0.000 0.996 61 S CA 0.391 58.431 58.200 -0.266 0.000 0.942 61 S CB 0.034 63.217 63.200 -0.028 0.000 0.768 61 S HN 0.449 nan 8.310 nan 0.000 0.520 62 R N 0.167 120.548 120.500 -0.198 0.000 2.532 62 R HA 0.719 5.059 4.340 0.000 0.000 0.297 62 R C -1.488 174.749 176.300 -0.105 0.000 0.984 62 R CA -0.394 55.635 56.100 -0.118 0.000 0.884 62 R CB 1.670 31.919 30.300 -0.085 0.000 1.182 62 R HN 0.283 nan 8.270 nan 0.000 0.442 63 I N 1.881 122.419 120.570 -0.054 0.000 2.692 63 I HA 0.189 4.359 4.170 0.000 0.000 0.293 63 I C -0.867 175.259 176.117 0.015 0.000 1.200 63 I CA -0.694 60.614 61.300 0.014 0.000 1.036 63 I CB 2.790 40.812 38.000 0.037 0.000 1.258 63 I HN 0.440 nan 8.210 nan 0.000 0.421 64 Q N 5.125 124.951 119.800 0.042 0.000 2.307 64 Q HA 0.567 4.907 4.340 0.000 0.000 0.262 64 Q C -1.686 174.315 176.000 0.002 0.000 0.961 64 Q CA -0.648 55.175 55.803 0.033 0.000 0.882 64 Q CB 2.158 30.939 28.738 0.072 0.000 1.264 64 Q HN 0.519 nan 8.270 nan 0.000 0.446 65 V N 5.396 125.296 119.914 -0.025 0.000 2.406 65 V HA 0.397 4.517 4.120 0.000 0.000 0.272 65 V C -0.121 175.898 176.094 -0.126 0.000 1.043 65 V CA -0.494 61.767 62.300 -0.065 0.000 0.915 65 V CB 1.075 32.866 31.823 -0.053 0.000 0.988 65 V HN 0.722 nan 8.190 nan 0.000 0.466 66 R N 5.695 126.078 120.500 -0.196 0.000 2.246 66 R HA 0.594 4.935 4.340 0.000 0.000 0.332 66 R C -1.178 174.957 176.300 -0.276 0.000 0.974 66 R CA -0.568 55.295 56.100 -0.396 0.000 0.837 66 R CB 1.189 31.204 30.300 -0.475 0.000 1.145 66 R HN 0.458 nan 8.270 nan 0.000 0.467 70 E N -0.225 120.010 120.200 0.058 0.000 2.283 70 E HA 0.521 4.871 4.350 0.000 0.000 0.271 70 E C 0.347 177.160 176.600 0.354 0.000 1.031 70 E CA -0.423 56.040 56.400 0.106 0.000 0.868 70 E CB 2.340 31.994 29.700 -0.078 0.000 1.094 70 E HN 0.345 nan 8.360 nan 0.000 0.401 71 H N 0.945 120.141 119.070 0.210 0.000 1.985 71 H HA 0.117 4.673 4.556 0.001 0.000 0.159 71 H C -0.244 175.268 175.328 0.307 0.000 1.010 71 H CA 0.085 56.286 56.048 0.255 0.000 1.075 71 H CB 0.373 30.205 29.762 0.117 0.000 0.963 71 H HN 0.318 nan 8.280 nan 0.000 0.330 72 N N 2.040 120.746 118.700 0.009 0.000 2.678 72 N HA 0.086 4.826 4.740 0.000 0.000 0.231 72 N C 1.032 176.498 175.510 -0.073 0.000 1.038 72 N CA -0.065 52.942 53.050 -0.070 0.000 0.932 72 N CB 0.128 38.586 38.487 -0.050 0.000 1.176 72 N HN 0.639 nan 8.380 nan 0.000 0.511 73 I N -1.161 119.284 120.570 -0.209 0.000 3.010 73 I HA -0.034 4.137 4.170 0.000 0.000 0.271 73 I C -0.113 175.906 176.117 -0.163 0.000 1.293 73 I CA 1.039 62.142 61.300 -0.330 0.000 1.452 73 I CB 0.088 37.659 38.000 -0.714 0.000 1.082 73 I HN 0.058 nan 8.210 nan 0.000 0.484 74 D N 0.728 121.073 120.400 -0.093 0.000 2.398 74 D HA 0.288 4.928 4.640 0.000 0.000 0.210 74 D C 0.090 176.381 176.300 -0.014 0.000 1.094 74 D CA 0.426 54.400 54.000 -0.045 0.000 0.839 74 D CB 1.288 42.069 40.800 -0.031 0.000 0.963 74 D HN 0.209 nan 8.370 nan 0.000 0.506 75 V N 1.683 121.595 119.914 -0.004 0.000 2.623 75 V HA 0.193 4.313 4.120 0.000 0.000 0.304 75 V C -0.491 175.627 176.094 0.041 0.000 1.054 75 V CA -1.084 61.227 62.300 0.018 0.000 0.882 75 V CB 2.753 34.588 31.823 0.021 0.000 1.002 75 V HN -0.103 nan 8.190 nan 0.000 0.424 76 L N 4.456 125.706 121.223 0.046 0.000 2.530 76 L HA 0.262 4.602 4.340 0.000 0.000 0.273 76 L C 1.016 177.926 176.870 0.066 0.000 1.141 76 L CA 1.104 55.985 54.840 0.069 0.000 0.905 76 L CB 0.180 42.266 42.059 0.044 0.000 1.202 76 L HN 0.782 nan 8.230 nan 0.000 0.473 77 E N 3.360 123.610 120.200 0.083 0.000 2.447 77 E HA 0.271 4.621 4.350 0.000 0.000 0.204 77 E C 1.260 177.901 176.600 0.069 0.000 0.977 77 E CA 0.531 56.977 56.400 0.077 0.000 0.950 77 E CB 0.399 30.157 29.700 0.096 0.000 0.975 77 E HN 1.007 nan 8.360 nan 0.000 0.496 78 G N 1.390 110.238 108.800 0.079 0.000 2.218 78 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 78 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 78 G C 0.756 175.694 174.900 0.063 0.000 0.994 78 G CA 0.100 45.241 45.100 0.067 0.000 0.637 78 G HN 0.149 nan 8.290 nan 0.000 0.505 79 N N 0.779 119.515 118.700 0.060 0.000 2.184 79 N HA 0.176 4.916 4.740 0.000 0.000 0.206 79 N C 0.269 175.794 175.510 0.026 0.000 1.151 79 N CA 0.361 53.436 53.050 0.041 0.000 0.878 79 N CB 0.589 39.094 38.487 0.029 0.000 1.014 79 N HN 0.581 nan 8.380 nan 0.000 0.512 80 E N 0.961 121.181 120.200 0.034 0.000 2.392 80 E HA 0.200 4.550 4.350 0.000 0.000 0.256 80 E C -0.152 176.418 176.600 -0.050 0.000 1.145 80 E CA 0.318 56.672 56.400 -0.077 0.000 0.929 80 E CB 0.811 30.422 29.700 -0.148 0.000 0.998 80 E HN 0.022 nan 8.360 nan 0.000 0.442 81 Q N 0.729 120.388 119.800 -0.235 0.000 2.285 81 Q HA 0.385 4.726 4.340 0.000 0.000 0.269 81 Q C -1.443 174.390 176.000 -0.278 0.000 1.030 81 Q CA -0.507 55.246 55.803 -0.083 0.000 0.788 81 Q CB 1.270 29.982 28.738 -0.043 0.000 1.266 81 Q HN 0.388 nan 8.270 nan 0.000 0.438 82 F N 3.647 123.587 119.950 -0.017 0.000 2.347 82 F HA 0.521 5.048 4.527 0.000 0.000 0.366 82 F C -0.142 175.642 175.800 -0.026 0.000 1.107 82 F CA -0.489 57.496 58.000 -0.024 0.000 1.058 82 F CB 0.712 39.697 39.000 -0.027 0.000 1.236 82 F HN 0.271 nan 8.300 nan 0.000 0.456 83 I N 2.978 123.589 120.570 0.068 0.000 2.466 83 I HA 0.294 4.465 4.170 0.000 0.000 0.289 83 I C -0.314 175.808 176.117 0.007 0.000 1.026 83 I CA -0.692 60.625 61.300 0.028 0.000 1.078 83 I CB 1.803 39.795 38.000 -0.013 0.000 1.249 83 I HN 0.512 nan 8.210 nan 0.000 0.429 84 N N 3.013 121.715 118.700 0.004 0.000 2.467 84 N HA 0.471 5.211 4.740 0.000 0.000 0.262 84 N C -0.140 175.343 175.510 -0.045 0.000 1.234 84 N CA -0.525 52.518 53.050 -0.012 0.000 0.952 84 N CB 1.095 39.576 38.487 -0.011 0.000 1.158 84 N HN 0.696 nan 8.380 nan 0.000 0.463 85 A N 0.573 123.364 122.820 -0.048 0.000 2.366 85 A HA 0.467 4.787 4.320 0.000 0.000 0.272 85 A C 0.675 178.214 177.584 -0.076 0.000 1.135 85 A CA -0.296 51.698 52.037 -0.072 0.000 0.804 85 A CB 0.527 19.495 19.000 -0.054 0.000 1.064 85 A HN 0.826 nan 8.150 nan 0.000 0.499 86 A N 2.888 125.641 122.820 -0.112 0.000 1.973 86 A HA 0.290 4.610 4.320 0.000 0.000 0.210 86 A C 0.887 178.425 177.584 -0.075 0.000 1.200 86 A CA 0.792 52.773 52.037 -0.094 0.000 0.707 86 A CB 0.167 19.094 19.000 -0.122 0.000 0.862 86 A HN 0.700 nan 8.150 nan 0.000 0.461 87 K N -0.371 119.965 120.400 -0.107 0.000 2.422 87 K HA 0.701 5.021 4.320 0.000 0.000 0.251 87 K C -1.752 174.861 176.600 0.022 0.000 0.933 87 K CA -0.287 55.981 56.287 -0.031 0.000 0.798 87 K CB 2.361 34.838 32.500 -0.037 0.000 1.238 87 K HN 0.172 nan 8.250 nan 0.000 0.428 88 I N 4.221 124.862 120.570 0.119 0.000 2.503 88 I HA 0.349 4.519 4.170 0.000 0.000 0.282 88 I C -0.846 175.432 176.117 0.269 0.000 1.059 88 I CA -0.548 60.870 61.300 0.197 0.000 1.081 88 I CB 1.213 39.329 38.000 0.193 0.000 1.210 88 I HN 0.407 nan 8.210 nan 0.000 0.450 89 I N 5.533 126.268 120.570 0.276 0.000 2.354 89 I HA 0.278 4.448 4.170 0.000 0.000 0.286 89 I C 0.484 176.795 176.117 0.323 0.000 1.007 89 I CA -0.467 60.998 61.300 0.276 0.000 1.167 89 I CB 1.740 39.905 38.000 0.276 0.000 1.320 89 I HN 0.519 nan 8.210 nan 0.000 0.458 90 T N 1.616 116.284 114.554 0.190 0.000 2.882 90 T HA 0.194 4.544 4.350 0.000 0.000 0.287 90 T C 0.130 174.881 174.700 0.084 0.000 0.992 90 T CA -0.594 61.556 62.100 0.083 0.000 1.076 90 T CB 1.159 69.959 68.868 -0.114 0.000 0.961 90 T HN 0.442 nan 8.240 nan 0.000 0.490 91 H N 4.863 123.807 119.070 -0.211 0.000 3.157 91 H HA 0.042 4.598 4.556 0.000 0.000 0.299 91 H C -1.254 173.984 175.328 -0.149 0.000 0.961 91 H CA -1.337 54.411 56.048 -0.499 0.000 1.428 91 H CB 1.090 30.352 29.762 -0.833 0.000 1.459 91 H HN 0.492 nan 8.280 nan 0.000 0.566 92 P HA -0.148 nan 4.420 nan 0.000 0.220 92 P C 0.095 177.426 177.300 0.052 0.000 1.144 92 P CA 1.357 64.407 63.100 -0.083 0.000 0.800 92 P CB 0.254 31.892 31.700 -0.105 0.000 0.772 93 N N -1.480 117.357 118.700 0.228 0.000 2.268 93 N HA 0.079 4.820 4.740 0.000 0.000 0.204 93 N C 0.082 175.709 175.510 0.194 0.000 1.124 93 N CA -0.537 52.647 53.050 0.224 0.000 0.838 93 N CB -0.377 38.258 38.487 0.246 0.000 0.994 93 N HN 0.043 nan 8.380 nan 0.000 0.489 94 F N 2.202 122.187 119.950 0.059 0.000 2.607 94 F HA 0.043 4.570 4.527 0.000 0.000 0.374 94 F C 0.328 176.115 175.800 -0.021 0.000 1.104 94 F CA -0.320 57.675 58.000 -0.010 0.000 1.296 94 F CB 0.340 39.331 39.000 -0.016 0.000 1.085 94 F HN 0.004 nan 8.300 nan 0.000 0.584 95 N N 4.432 122.709 118.700 -0.705 0.000 2.564 95 N HA 0.216 4.956 4.740 0.000 0.000 0.248 95 N C 0.760 175.611 175.510 -1.097 0.000 0.986 95 N CA 0.163 52.811 53.050 -0.670 0.000 0.921 95 N CB 1.378 39.659 38.487 -0.344 0.000 1.136 95 N HN 0.877 nan 8.380 nan 0.000 0.509 96 G N 2.516 110.663 108.800 -1.089 0.000 2.708 96 G HA2 -0.172 3.788 3.960 0.000 0.000 0.210 96 G HA3 -0.172 3.788 3.960 0.000 0.000 0.210 96 G C 1.052 175.724 174.900 -0.378 0.000 1.141 96 G CA 0.199 44.847 45.100 -0.753 0.000 0.788 96 G HN 0.577 nan 8.290 nan 0.000 0.531 97 N N -0.267 118.217 118.700 -0.359 0.000 2.414 97 N HA -0.043 4.698 4.740 0.000 0.000 0.177 97 N C 2.005 177.331 175.510 -0.306 0.000 1.062 97 N CA 1.486 54.379 53.050 -0.262 0.000 0.890 97 N CB 0.405 38.771 38.487 -0.202 0.000 1.070 97 N HN 0.447 nan 8.380 nan 0.000 0.454 98 T N -2.066 112.280 114.554 -0.346 0.000 3.043 98 T HA 0.315 4.665 4.350 0.000 0.000 0.272 98 T C 0.844 175.285 174.700 -0.431 0.000 0.990 98 T CA -0.188 61.683 62.100 -0.381 0.000 0.897 98 T CB 0.421 69.133 68.868 -0.260 0.000 1.111 98 T HN 0.073 nan 8.240 nan 0.000 0.529 99 L N 0.907 121.912 121.223 -0.363 0.000 4.232 99 L HA -0.159 4.181 4.340 0.000 0.000 0.415 99 L C -0.120 176.757 176.870 0.012 0.000 1.168 99 L CA 0.504 55.254 54.840 -0.149 0.000 0.966 99 L CB -1.877 40.054 42.059 -0.213 0.000 2.052 99 L HN 0.449 nan 8.230 nan 0.000 0.887 100 D N 0.916 121.268 120.400 -0.080 0.000 2.389 100 D HA 0.226 4.866 4.640 0.000 0.000 0.247 100 D C 0.821 177.164 176.300 0.071 0.000 1.128 100 D CA 0.686 54.690 54.000 0.006 0.000 0.884 100 D CB 0.336 41.109 40.800 -0.046 0.000 1.194 100 D HN 0.301 nan 8.370 nan 0.000 0.441 101 N N 1.892 120.638 118.700 0.076 0.000 2.756 101 N HA -0.230 4.511 4.740 0.000 0.000 0.248 101 N C -1.273 174.256 175.510 0.031 0.000 1.062 101 N CA 0.450 53.469 53.050 -0.052 0.000 0.696 101 N CB -0.711 37.684 38.487 -0.153 0.000 0.946 101 N HN 0.403 nan 8.380 nan 0.000 0.548 102 D N 1.288 121.755 120.400 0.110 0.000 2.558 102 D HA 0.395 5.035 4.640 0.000 0.000 0.221 102 D C -0.452 175.786 176.300 -0.103 0.000 1.143 102 D CA 0.102 54.175 54.000 0.121 0.000 1.010 102 D CB 0.094 41.077 40.800 0.305 0.000 1.068 102 D HN 0.437 nan 8.370 nan 0.000 0.511 103 I N 2.223 122.636 120.570 -0.262 0.000 2.827 103 I HA 0.489 4.659 4.170 0.000 0.000 0.298 103 I C -1.544 174.506 176.117 -0.112 0.000 1.235 103 I CA -1.040 60.120 61.300 -0.234 0.000 1.021 103 I CB 1.473 39.179 38.000 -0.490 0.000 1.259 103 I HN 0.222 nan 8.210 nan 0.000 0.427 104 M N 6.306 125.959 119.600 0.089 0.000 2.578 104 M HA 0.605 5.086 4.480 0.000 0.000 0.276 104 M C -2.336 174.151 176.300 0.312 0.000 1.245 104 M CA -0.618 54.828 55.300 0.244 0.000 0.871 104 M CB 2.181 34.852 32.600 0.118 0.000 1.722 104 M HN 0.359 nan 8.290 nan 0.000 0.473 105 L N 2.397 123.837 121.223 0.362 0.000 2.346 105 L HA 0.740 5.080 4.340 0.000 0.000 0.274 105 L C -1.214 175.868 176.870 0.354 0.000 1.007 105 L CA -0.775 54.267 54.840 0.337 0.000 0.818 105 L CB 2.255 44.455 42.059 0.235 0.000 1.284 105 L HN 0.725 nan 8.230 nan 0.000 0.424 106 I N 2.798 123.555 120.570 0.312 0.000 2.447 106 I HA 0.314 4.485 4.170 0.000 0.000 0.287 106 I C -0.385 175.633 176.117 -0.165 0.000 1.023 106 I CA -0.566 60.790 61.300 0.093 0.000 1.083 106 I CB 1.979 40.004 38.000 0.040 0.000 1.245 106 I HN 0.494 nan 8.210 nan 0.000 0.434 107 K N 7.304 127.348 120.400 -0.593 0.000 2.211 107 K HA 0.531 4.851 4.320 0.000 0.000 0.275 107 K C -0.773 175.490 176.600 -0.562 0.000 1.024 107 K CA -0.587 54.977 56.287 -1.205 0.000 0.887 107 K CB 1.010 32.517 32.500 -1.654 0.000 1.084 107 K HN 0.558 nan 8.250 nan 0.000 0.463 108 L N 3.432 124.384 121.223 -0.452 0.000 2.426 108 L HA 0.016 4.357 4.340 0.000 0.000 0.271 108 L C 1.732 178.476 176.870 -0.209 0.000 1.169 108 L CA -0.214 54.481 54.840 -0.242 0.000 0.836 108 L CB 1.248 43.208 42.059 -0.165 0.000 1.112 108 L HN 0.861 nan 8.230 nan 0.000 0.465 109 S N 0.200 115.819 115.700 -0.134 0.000 2.469 109 S HA -0.070 4.400 4.470 0.000 0.000 0.238 109 S C 0.639 175.191 174.600 -0.081 0.000 0.998 109 S CA 0.478 58.618 58.200 -0.100 0.000 0.957 109 S CB -0.254 62.907 63.200 -0.063 0.000 0.764 109 S HN 0.750 nan 8.310 nan 0.000 0.514 110 S N -0.004 115.650 115.700 -0.077 0.000 2.536 110 S HA 0.675 5.145 4.470 0.000 0.000 0.271 110 S C -3.545 171.022 174.600 -0.055 0.000 1.134 110 S CA -1.698 56.470 58.200 -0.053 0.000 0.897 110 S CB 1.439 64.623 63.200 -0.028 0.000 1.094 110 S HN -0.000 nan 8.310 nan 0.000 0.473 111 P HA 0.353 nan 4.420 nan 0.000 0.267 111 P C -0.540 176.751 177.300 -0.015 0.000 1.200 111 P CA -0.064 63.019 63.100 -0.029 0.000 0.772 111 P CB 0.279 31.973 31.700 -0.009 0.000 0.855 112 A N 2.597 125.413 122.820 -0.008 0.000 2.371 112 A HA 0.373 4.693 4.320 0.000 0.000 0.257 112 A C 0.168 177.759 177.584 0.011 0.000 1.089 112 A CA 0.004 52.041 52.037 0.000 0.000 0.794 112 A CB -0.260 18.743 19.000 0.005 0.000 1.029 112 A HN 0.479 nan 8.150 nan 0.000 0.488 113 T N 3.781 118.342 114.554 0.012 0.000 2.723 113 T HA 0.354 4.705 4.350 0.000 0.000 0.297 113 T C -0.104 174.607 174.700 0.019 0.000 0.925 113 T CA -0.123 61.987 62.100 0.016 0.000 1.030 113 T CB -0.253 68.625 68.868 0.016 0.000 0.905 113 T HN 0.333 nan 8.240 nan 0.000 0.502 114 L N 5.925 127.161 121.223 0.023 0.000 2.367 114 L HA 0.446 4.786 4.340 0.000 0.000 0.275 114 L C 0.918 177.802 176.870 0.023 0.000 1.129 114 L CA 0.057 54.913 54.840 0.027 0.000 0.839 114 L CB -0.259 41.819 42.059 0.032 0.000 1.133 114 L HN 0.804 nan 8.230 nan 0.000 0.453 115 N N -0.346 118.367 118.700 0.023 0.000 3.449 115 N HA 0.157 4.897 4.740 0.000 0.000 0.312 115 N C 0.243 175.765 175.510 0.019 0.000 1.582 115 N CA -0.092 52.969 53.050 0.019 0.000 0.850 115 N CB 0.797 39.293 38.487 0.015 0.000 1.822 115 N HN 0.229 nan 8.380 nan 0.000 0.577 116 S N -0.613 115.095 115.700 0.013 0.000 2.507 116 S HA 0.002 4.473 4.470 0.000 0.000 0.235 116 S C 1.156 175.758 174.600 0.004 0.000 0.988 116 S CA 0.490 58.697 58.200 0.010 0.000 0.944 116 S CB -0.410 62.792 63.200 0.005 0.000 0.762 116 S HN 0.533 nan 8.310 nan 0.000 0.526 117 R N -0.326 120.176 120.500 0.003 0.000 2.404 117 R HA 0.406 4.747 4.340 0.000 0.000 0.237 117 R C -0.918 175.382 176.300 0.000 0.000 0.907 117 R CA 0.045 56.141 56.100 -0.006 0.000 1.063 117 R CB 1.277 31.573 30.300 -0.006 0.000 1.134 117 R HN 0.268 nan 8.270 nan 0.000 0.529 118 V N 1.121 121.043 119.914 0.013 0.000 2.462 118 V HA 0.682 4.802 4.120 0.000 0.000 0.288 118 V C -0.850 175.270 176.094 0.043 0.000 1.020 118 V CA -0.759 61.555 62.300 0.023 0.000 0.857 118 V CB 1.407 33.240 31.823 0.016 0.000 1.013 118 V HN 0.211 nan 8.190 nan 0.000 0.431 119 A N 3.149 126.011 122.820 0.071 0.000 2.566 119 A HA 0.967 5.287 4.320 0.000 0.000 0.292 119 A C -0.093 177.575 177.584 0.140 0.000 1.112 119 A CA -0.390 51.704 52.037 0.094 0.000 0.707 119 A CB 2.002 21.060 19.000 0.098 0.000 1.302 119 A HN 0.807 nan 8.150 nan 0.000 0.409 120 T N -1.395 113.226 114.554 0.111 0.000 2.922 120 T HA 0.584 4.935 4.350 0.000 0.000 0.285 120 T C -0.208 174.535 174.700 0.072 0.000 1.005 120 T CA -0.508 61.653 62.100 0.101 0.000 1.061 120 T CB 1.316 70.224 68.868 0.066 0.000 1.007 120 T HN 1.663 nan 8.240 nan 0.000 0.502 121 V N 1.928 121.837 119.914 -0.008 0.000 2.513 121 V HA 0.626 4.747 4.120 0.000 0.000 0.299 121 V C 0.338 176.362 176.094 -0.118 0.000 1.035 121 V CA -0.640 61.550 62.300 -0.184 0.000 0.889 121 V CB 1.725 33.169 31.823 -0.632 0.000 0.988 121 V HN 1.239 nan 8.190 nan 0.000 0.440 122 S N 6.069 121.707 115.700 -0.104 0.000 2.572 122 S HA 0.413 4.883 4.470 0.000 0.000 0.279 122 S C -0.116 174.446 174.600 -0.064 0.000 1.341 122 S CA -0.420 57.743 58.200 -0.063 0.000 1.043 122 S CB 0.204 63.376 63.200 -0.047 0.000 0.887 122 S HN 0.689 nan 8.310 nan 0.000 0.516 123 L N 5.144 126.346 121.223 -0.034 0.000 2.464 123 L HA 0.363 4.703 4.340 0.000 0.000 0.264 123 L C -1.642 175.219 176.870 -0.016 0.000 1.199 123 L CA -2.022 52.807 54.840 -0.017 0.000 0.818 123 L CB 0.313 42.371 42.059 -0.002 0.000 1.102 123 L HN 0.588 nan 8.230 nan 0.000 0.473 124 P HA 0.058 nan 4.420 nan 0.000 0.267 124 P C -0.738 176.560 177.300 -0.004 0.000 1.205 124 P CA -0.222 62.874 63.100 -0.006 0.000 0.765 124 P CB 0.969 32.673 31.700 0.007 0.000 0.828 128 c N 2.104 120.697 118.600 -0.011 0.000 2.703 128 c HA 0.661 5.232 4.570 0.000 0.000 0.411 128 c C 1.507 175.588 174.090 -0.016 0.000 1.290 128 c CA 0.422 56.744 56.329 -0.012 0.000 2.054 128 c CB -0.651 41.851 42.510 -0.013 0.000 2.732 128 c HN 1.130 nan 8.230 nan 0.000 0.650 129 A N 2.001 124.809 122.820 -0.020 0.000 2.331 129 A HA 0.651 4.972 4.320 0.000 0.000 0.283 129 A C 0.356 177.923 177.584 -0.029 0.000 1.142 129 A CA 0.059 52.079 52.037 -0.028 0.000 0.812 129 A CB 0.294 19.270 19.000 -0.040 0.000 1.074 129 A HN 1.272 nan 8.150 nan 0.000 0.497 133 G N 0.487 109.250 108.800 -0.061 0.000 2.241 133 G HA2 -0.110 3.850 3.960 0.000 0.000 0.244 133 G HA3 -0.110 3.850 3.960 0.000 0.000 0.244 133 G C 0.565 175.433 174.900 -0.053 0.000 0.998 133 G CA 0.649 45.717 45.100 -0.055 0.000 0.621 133 G HN 1.813 nan 8.290 nan 0.000 0.519 134 T N 1.867 116.388 114.554 -0.054 0.000 2.871 134 T HA 0.349 4.700 4.350 0.000 0.000 0.296 134 T C 0.422 175.087 174.700 -0.058 0.000 0.998 134 T CA 0.645 62.717 62.100 -0.048 0.000 1.162 134 T CB 1.257 70.097 68.868 -0.048 0.000 0.947 134 T HN 0.473 nan 8.240 nan 0.000 0.536 135 E N 1.801 121.979 120.200 -0.038 0.000 2.360 135 E HA 0.262 4.612 4.350 0.000 0.000 0.269 135 E C -0.698 175.882 176.600 -0.034 0.000 1.022 135 E CA -0.485 55.897 56.400 -0.030 0.000 0.887 135 E CB 0.350 30.049 29.700 -0.000 0.000 0.990 135 E HN 0.678 nan 8.360 nan 0.000 0.426 136 c N 3.410 121.983 118.600 -0.044 0.000 3.154 136 c HA 0.539 5.109 4.570 0.000 0.000 0.312 136 c C -1.097 172.984 174.090 -0.016 0.000 1.349 136 c CA -0.979 55.322 56.329 -0.046 0.000 1.518 136 c CB 1.136 43.585 42.510 -0.102 0.000 1.934 136 c HN 0.731 nan 8.230 nan 0.000 0.462 137 L N 2.279 123.502 121.223 0.001 0.000 2.325 137 L HA 0.715 5.055 4.340 0.000 0.000 0.281 137 L C -0.854 176.021 176.870 0.008 0.000 1.004 137 L CA -0.162 54.693 54.840 0.024 0.000 0.823 137 L CB 0.548 42.645 42.059 0.064 0.000 1.236 137 L HN 0.583 nan 8.230 nan 0.000 0.415 138 I N 4.128 124.688 120.570 -0.016 0.000 2.377 138 I HA 0.602 4.773 4.170 0.000 0.000 0.293 138 I C -0.152 175.939 176.117 -0.044 0.000 0.987 138 I CA -0.401 60.894 61.300 -0.008 0.000 1.185 138 I CB 1.788 39.793 38.000 0.008 0.000 1.341 138 I HN 0.721 nan 8.210 nan 0.000 0.455 139 S N 3.486 119.160 115.700 -0.044 0.000 2.595 139 S HA 1.011 5.481 4.470 0.000 0.000 0.281 139 S C -0.427 174.071 174.600 -0.170 0.000 1.117 139 S CA -0.798 57.305 58.200 -0.161 0.000 0.873 139 S CB 2.594 65.657 63.200 -0.227 0.000 1.108 139 S HN 1.102 nan 8.310 nan 0.000 0.477 140 G N -0.321 108.281 108.800 -0.330 0.000 2.316 140 G HA2 0.380 4.341 3.960 0.000 0.000 0.296 140 G HA3 0.380 4.341 3.960 0.000 0.000 0.296 140 G C -1.433 173.221 174.900 -0.410 0.000 1.399 140 G CA -0.838 44.088 45.100 -0.289 0.000 0.833 140 G HN 0.637 nan 8.290 nan 0.000 0.565 141 W N 1.301 122.551 121.300 -0.084 0.000 3.194 141 W HA 0.403 5.063 4.660 0.000 0.000 0.408 141 W C 1.009 177.533 176.519 0.010 0.000 1.072 141 W CA -0.080 57.169 57.345 -0.159 0.000 1.953 141 W CB 0.868 30.027 29.460 -0.501 0.000 1.091 141 W HN 0.794 nan 8.180 nan 0.000 0.699 142 G N 0.941 109.869 108.800 0.215 0.000 2.588 142 G HA2 -0.043 3.917 3.960 0.000 0.000 0.281 142 G HA3 -0.043 3.917 3.960 0.000 0.000 0.281 142 G C 0.147 175.041 174.900 -0.010 0.000 1.236 142 G CA -0.508 44.738 45.100 0.243 0.000 0.969 142 G HN -0.079 nan 8.290 nan 0.000 0.504 143 N N -0.579 117.966 118.700 -0.258 0.000 2.356 143 N HA -0.054 4.686 4.740 0.000 0.000 0.252 143 N C 1.453 176.803 175.510 -0.267 0.000 1.241 143 N CA 0.923 53.598 53.050 -0.626 0.000 0.861 143 N CB 0.917 39.074 38.487 -0.551 0.000 1.075 143 N HN 0.514 nan 8.380 nan 0.000 0.461 144 T N -0.669 113.738 114.554 -0.246 0.000 3.069 144 T HA 0.219 4.569 4.350 0.000 0.000 0.252 144 T C 0.250 174.895 174.700 -0.092 0.000 1.053 144 T CA -0.022 62.002 62.100 -0.128 0.000 0.964 144 T CB 0.349 69.158 68.868 -0.099 0.000 1.005 144 T HN 0.182 nan 8.240 nan 0.000 0.532 145 K N 1.650 121.985 120.400 -0.108 0.000 2.206 145 K HA 0.559 4.880 4.320 0.000 0.000 0.264 145 K C 0.834 177.413 176.600 -0.035 0.000 0.967 145 K CA -0.402 55.849 56.287 -0.061 0.000 0.844 145 K CB 1.915 34.381 32.500 -0.056 0.000 1.099 145 K HN 0.038 nan 8.250 nan 0.000 0.441 146 S N 1.048 116.740 115.700 -0.013 0.000 2.351 146 S HA -0.135 4.335 4.470 0.000 0.000 0.220 146 S C 0.953 175.559 174.600 0.011 0.000 1.035 146 S CA 1.561 59.765 58.200 0.007 0.000 1.031 146 S CB -0.026 63.181 63.200 0.013 0.000 0.928 146 S HN 0.712 nan 8.310 nan 0.000 0.433 147 S N 0.339 116.042 115.700 0.007 0.000 2.062 147 S HA 0.732 5.202 4.470 0.000 0.000 0.163 147 S C -0.090 174.513 174.600 0.006 0.000 1.612 147 S CA -0.322 57.884 58.200 0.011 0.000 1.251 147 S CB 0.941 64.151 63.200 0.016 0.000 1.174 147 S HN 0.569 nan 8.310 nan 0.000 0.428 148 G N 0.466 109.266 108.800 0.000 0.000 2.578 148 G HA2 0.626 4.586 3.960 0.000 0.000 0.302 148 G HA3 0.626 4.586 3.960 0.000 0.000 0.302 148 G C -1.564 173.336 174.900 0.000 0.000 1.243 148 G CA -0.816 44.285 45.100 0.002 0.000 0.843 148 G HN 0.417 nan 8.290 nan 0.000 0.486 149 S N 0.004 115.708 115.700 0.007 0.000 2.571 149 S HA 0.634 5.104 4.470 0.000 0.000 0.238 149 S C -0.837 173.774 174.600 0.019 0.000 1.153 149 S CA -0.318 57.901 58.200 0.031 0.000 1.141 149 S CB 1.085 64.359 63.200 0.123 0.000 1.133 149 S HN 1.023 nan 8.310 nan 0.000 0.464 150 S N 2.899 118.521 115.700 -0.130 0.000 2.737 150 S HA 0.567 5.037 4.470 0.000 0.000 0.269 150 S C -1.557 172.910 174.600 -0.221 0.000 1.150 150 S CA -0.387 57.769 58.200 -0.074 0.000 1.077 150 S CB 0.279 63.449 63.200 -0.050 0.000 1.075 150 S HN 0.488 nan 8.310 nan 0.000 0.476 151 Y N 4.793 125.119 120.300 0.043 0.000 2.320 151 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 151 Y C -1.477 174.451 175.900 0.046 0.000 1.055 151 Y CA -1.596 56.536 58.100 0.054 0.000 1.143 151 Y CB 0.839 39.340 38.460 0.067 0.000 1.193 151 Y HN 0.496 nan 8.280 nan 0.000 0.477 152 P HA 0.265 nan 4.420 nan 0.000 0.282 152 P C -0.249 177.146 177.300 0.158 0.000 1.259 152 P CA -0.446 62.720 63.100 0.109 0.000 0.826 152 P CB 2.174 33.904 31.700 0.049 0.000 1.064 153 S N 0.018 115.776 115.700 0.096 0.000 2.456 153 S HA 0.090 4.560 4.470 0.000 0.000 0.224 153 S C 0.748 175.414 174.600 0.111 0.000 1.035 153 S CA 0.258 58.498 58.200 0.066 0.000 0.940 153 S CB -0.169 63.037 63.200 0.010 0.000 0.799 153 S HN 0.298 nan 8.310 nan 0.000 0.508 154 L N 2.121 123.367 121.223 0.039 0.000 2.312 154 L HA 0.446 4.787 4.340 0.000 0.000 0.281 154 L C -0.222 176.589 176.870 -0.099 0.000 1.070 154 L CA -0.758 54.012 54.840 -0.116 0.000 0.805 154 L CB 0.357 42.274 42.059 -0.237 0.000 1.174 154 L HN 0.170 nan 8.230 nan 0.000 0.434 155 L N 4.104 125.195 121.223 -0.220 0.000 2.601 155 L HA 0.036 4.376 4.340 0.000 0.000 0.277 155 L C 0.064 176.654 176.870 -0.466 0.000 1.219 155 L CA 0.766 55.127 54.840 -0.799 0.000 0.915 155 L CB -0.038 41.567 42.059 -0.757 0.000 1.160 155 L HN 0.515 nan 8.230 nan 0.000 0.494 156 Q N 4.473 123.966 119.800 -0.512 0.000 2.245 156 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 156 Q C -0.946 174.805 176.000 -0.414 0.000 0.942 156 Q CA -0.346 55.237 55.803 -0.366 0.000 0.896 156 Q CB 1.868 30.447 28.738 -0.266 0.000 1.272 156 Q HN 0.726 nan 8.270 nan 0.000 0.442 157 c N 2.080 120.356 118.600 -0.540 0.000 2.634 157 c HA 0.783 5.353 4.570 0.000 0.000 0.313 157 c C -0.702 172.995 174.090 -0.654 0.000 1.198 157 c CA -0.718 55.275 56.329 -0.560 0.000 1.605 157 c CB 1.576 43.767 42.510 -0.532 0.000 2.196 157 c HN 0.793 nan 8.230 nan 0.000 0.486 158 L N 2.513 123.563 121.223 -0.288 0.000 2.455 158 L HA 0.585 4.925 4.340 0.000 0.000 0.264 158 L C -0.713 176.189 176.870 0.054 0.000 0.968 158 L CA -0.264 54.525 54.840 -0.084 0.000 0.827 158 L CB 1.315 43.367 42.059 -0.012 0.000 1.317 158 L HN 0.690 nan 8.230 nan 0.000 0.407 159 K N 3.770 124.273 120.400 0.171 0.000 2.211 159 K HA 0.867 5.188 4.320 0.000 0.000 0.275 159 K C -1.313 175.419 176.600 0.219 0.000 1.024 159 K CA -0.149 56.239 56.287 0.168 0.000 0.887 159 K CB 1.185 33.799 32.500 0.191 0.000 1.084 159 K HN 0.845 nan 8.250 nan 0.000 0.463 160 A N 5.046 127.912 122.820 0.076 0.000 2.606 160 A HA 0.665 4.985 4.320 0.000 0.000 0.293 160 A C -2.934 174.522 177.584 -0.212 0.000 1.082 160 A CA -1.316 50.663 52.037 -0.096 0.000 0.685 160 A CB 2.016 20.933 19.000 -0.138 0.000 1.284 160 A HN 0.587 nan 8.150 nan 0.000 0.408 161 P HA 0.502 nan 4.420 nan 0.000 0.292 161 P C -0.689 176.460 177.300 -0.252 0.000 1.300 161 P CA -0.469 62.481 63.100 -0.250 0.000 0.900 161 P CB 1.689 33.256 31.700 -0.222 0.000 1.139 162 V N 3.393 123.201 119.914 -0.175 0.000 2.521 162 V HA 0.031 4.151 4.120 0.000 0.000 0.286 162 V C 0.924 176.943 176.094 -0.124 0.000 1.034 162 V CA 0.094 62.304 62.300 -0.150 0.000 1.045 162 V CB -0.211 31.547 31.823 -0.107 0.000 0.974 162 V HN 0.344 nan 8.190 nan 0.000 0.480 163 L N 4.893 126.050 121.223 -0.110 0.000 2.350 163 L HA 0.378 4.718 4.340 0.000 0.000 0.275 163 L C 0.923 177.766 176.870 -0.044 0.000 1.099 163 L CA -0.216 54.577 54.840 -0.078 0.000 0.808 163 L CB 1.543 43.563 42.059 -0.065 0.000 1.149 163 L HN 0.828 nan 8.230 nan 0.000 0.442 164 S N -0.226 115.453 115.700 -0.034 0.000 2.566 164 S HA -0.068 4.402 4.470 0.000 0.000 0.280 164 S C 0.629 175.225 174.600 -0.006 0.000 1.343 164 S CA -0.445 57.743 58.200 -0.020 0.000 1.036 164 S CB 1.029 64.219 63.200 -0.017 0.000 0.866 164 S HN 0.727 nan 8.310 nan 0.000 0.526 165 D N 1.551 121.951 120.400 0.001 0.000 2.144 165 D HA -0.135 4.505 4.640 0.000 0.000 0.199 165 D C 2.242 178.554 176.300 0.020 0.000 0.984 165 D CA 1.828 55.837 54.000 0.015 0.000 0.834 165 D CB -0.304 40.505 40.800 0.014 0.000 0.955 165 D HN 0.708 nan 8.370 nan 0.000 0.465 166 S N -0.550 115.156 115.700 0.010 0.000 2.359 166 S HA -0.220 4.250 4.470 0.000 0.000 0.224 166 S C 2.135 176.740 174.600 0.009 0.000 1.035 166 S CA 1.789 59.995 58.200 0.010 0.000 1.018 166 S CB -0.914 62.288 63.200 0.002 0.000 0.876 166 S HN 0.303 nan 8.310 nan 0.000 0.448 167 S N 0.354 116.055 115.700 0.002 0.000 2.423 167 S HA -0.079 4.391 4.470 0.000 0.000 0.231 167 S C 2.097 176.702 174.600 0.008 0.000 1.014 167 S CA 0.701 58.897 58.200 -0.006 0.000 0.965 167 S CB -1.335 61.856 63.200 -0.015 0.000 0.785 167 S HN 0.699 nan 8.310 nan 0.000 0.495 168 c N 2.114 120.734 118.600 0.033 0.000 2.462 168 c HA 0.084 4.655 4.570 0.000 0.000 0.278 168 c C 2.753 176.917 174.090 0.123 0.000 1.253 168 c CA 0.994 57.373 56.329 0.084 0.000 1.713 168 c CB -1.070 41.483 42.510 0.072 0.000 2.049 168 c HN 0.618 nan 8.230 nan 0.000 0.477 169 K N 0.326 120.779 120.400 0.088 0.000 2.097 169 K HA -0.143 4.177 4.320 0.000 0.000 0.206 169 K C 2.381 179.021 176.600 0.067 0.000 1.049 169 K CA 1.579 57.923 56.287 0.096 0.000 0.933 169 K CB -0.447 32.090 32.500 0.063 0.000 0.717 169 K HN 0.521 nan 8.250 nan 0.000 0.442 170 S N 0.672 116.387 115.700 0.025 0.000 2.370 170 S HA -0.139 4.331 4.470 0.000 0.000 0.226 170 S C 1.952 176.516 174.600 -0.060 0.000 1.033 170 S CA 1.782 59.975 58.200 -0.012 0.000 1.011 170 S CB -0.098 63.089 63.200 -0.022 0.000 0.852 170 S HN 0.221 nan 8.310 nan 0.000 0.457 171 S N -0.587 115.056 115.700 -0.096 0.000 2.406 171 S HA 0.075 4.545 4.470 0.000 0.000 0.228 171 S C -0.055 174.261 174.600 -0.473 0.000 1.020 171 S CA 0.651 58.669 58.200 -0.304 0.000 0.965 171 S CB -0.191 62.801 63.200 -0.346 0.000 0.798 171 S HN 0.649 nan 8.310 nan 0.000 0.488 172 Y N 0.999 121.310 120.300 0.019 0.000 2.562 172 Y HA 0.390 4.940 4.550 0.000 0.000 0.363 172 Y C -2.904 173.045 175.900 0.081 0.000 0.991 172 Y CA -3.122 55.026 58.100 0.080 0.000 1.121 172 Y CB 0.071 38.624 38.460 0.155 0.000 1.159 172 Y HN 0.020 nan 8.280 nan 0.000 0.651 173 P HA -0.001 nan 4.420 nan 0.000 0.260 173 P C 0.975 178.341 177.300 0.111 0.000 1.172 173 P CA 1.453 64.609 63.100 0.093 0.000 0.760 173 P CB 0.583 32.310 31.700 0.045 0.000 0.773 174 G N 3.233 112.088 108.800 0.091 0.000 2.296 174 G HA2 -0.323 3.638 3.960 0.000 0.000 0.282 174 G HA3 -0.323 3.638 3.960 0.000 0.000 0.282 174 G C 0.624 175.576 174.900 0.086 0.000 1.014 174 G CA 0.385 45.529 45.100 0.073 0.000 0.812 174 G HN 0.636 nan 8.290 nan 0.000 0.508 175 Q N -1.203 118.686 119.800 0.147 0.000 2.245 175 Q HA 0.320 4.660 4.340 0.000 0.000 0.250 175 Q C 1.309 177.424 176.000 0.192 0.000 0.830 175 Q CA 0.411 56.306 55.803 0.153 0.000 0.950 175 Q CB 0.919 29.817 28.738 0.266 0.000 1.124 175 Q HN 0.880 nan 8.270 nan 0.000 0.502 176 I N -0.683 120.010 120.570 0.205 0.000 2.460 176 I HA 0.564 4.734 4.170 0.000 0.000 0.298 176 I C 0.155 176.342 176.117 0.117 0.000 0.989 176 I CA -0.740 60.677 61.300 0.195 0.000 1.173 176 I CB 1.743 39.852 38.000 0.181 0.000 1.338 176 I HN -0.163 nan 8.210 nan 0.000 0.456 177 T N 1.048 115.665 114.554 0.105 0.000 2.889 177 T HA 0.493 4.843 4.350 0.000 0.000 0.278 177 T C 1.073 175.808 174.700 0.057 0.000 0.995 177 T CA -0.229 61.909 62.100 0.063 0.000 0.966 177 T CB 1.173 70.068 68.868 0.045 0.000 1.237 177 T HN 0.795 nan 8.240 nan 0.000 0.591 178 G N -0.063 108.756 108.800 0.031 0.000 2.679 178 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 178 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 178 G C 0.860 175.770 174.900 0.016 0.000 1.137 178 G CA -0.178 44.932 45.100 0.016 0.000 0.787 178 G HN 0.699 nan 8.290 nan 0.000 0.534 179 N N 0.151 118.878 118.700 0.045 0.000 2.295 179 N HA 0.277 5.017 4.740 0.000 0.000 0.221 179 N C -0.205 175.394 175.510 0.148 0.000 1.129 179 N CA 0.304 53.407 53.050 0.089 0.000 0.836 179 N CB 0.556 39.120 38.487 0.128 0.000 1.040 179 N HN 0.276 nan 8.380 nan 0.000 0.494 180 M N 0.328 119.997 119.600 0.116 0.000 2.575 180 M HA 0.535 5.015 4.480 0.000 0.000 0.284 180 M C -1.016 175.336 176.300 0.087 0.000 1.253 180 M CA -0.701 54.674 55.300 0.125 0.000 0.861 180 M CB 3.067 35.757 32.600 0.151 0.000 1.733 180 M HN -0.056 nan 8.290 nan 0.000 0.462 181 I N -2.096 118.526 120.570 0.086 0.000 2.802 181 I HA 0.732 4.902 4.170 0.000 0.000 0.298 181 I C -1.382 174.779 176.117 0.073 0.000 1.176 181 I CA -0.775 60.560 61.300 0.058 0.000 1.025 181 I CB 1.990 40.010 38.000 0.033 0.000 1.243 181 I HN 0.607 nan 8.210 nan 0.000 0.424 182 c N 4.233 122.859 118.600 0.044 0.000 2.388 182 c HA 0.709 5.279 4.570 0.000 0.000 0.362 182 c C 0.312 174.404 174.090 0.003 0.000 1.266 182 c CA -0.377 55.990 56.329 0.063 0.000 2.028 182 c CB 0.772 43.324 42.510 0.070 0.000 2.440 182 c HN 0.547 nan 8.230 nan 0.000 0.547 183 V N 4.076 123.992 119.914 0.004 0.000 2.445 183 V HA 0.300 4.420 4.120 0.000 0.000 0.283 183 V C -0.689 175.326 176.094 -0.132 0.000 1.014 183 V CA -0.237 61.942 62.300 -0.201 0.000 0.852 183 V CB 0.271 31.759 31.823 -0.558 0.000 1.021 183 V HN 0.708 nan 8.190 nan 0.000 0.435 184 F N 3.854 123.818 119.950 0.023 0.000 2.427 184 F HA 0.389 4.917 4.527 0.000 0.000 0.352 184 F C 1.368 177.173 175.800 0.008 0.000 1.100 184 F CA -0.422 57.585 58.000 0.012 0.000 1.191 184 F CB 1.083 40.090 39.000 0.012 0.000 1.128 184 F HN 0.321 nan 8.300 nan 0.000 0.533 185 L N 1.736 123.042 121.223 0.138 0.000 2.217 185 L HA -0.118 4.222 4.340 0.000 0.000 0.211 185 L C 1.528 178.442 176.870 0.073 0.000 1.107 185 L CA 1.037 55.917 54.840 0.066 0.000 0.783 185 L CB -0.366 41.708 42.059 0.024 0.000 0.919 185 L HN 0.622 nan 8.230 nan 0.000 0.442 186 E N 0.410 120.677 120.200 0.113 0.000 2.478 186 E HA 0.122 4.472 4.350 0.000 0.000 0.198 186 E C 0.860 177.497 176.600 0.060 0.000 1.046 186 E CA 0.519 56.959 56.400 0.068 0.000 0.870 186 E CB -0.136 29.597 29.700 0.055 0.000 0.818 186 E HN 0.355 nan 8.360 nan 0.000 0.527 187 G N 2.134 110.996 108.800 0.102 0.000 3.445 187 G HA2 -0.299 3.661 3.960 0.000 0.000 0.634 187 G HA3 -0.299 3.661 3.960 0.000 0.000 0.634 187 G C -0.790 174.139 174.900 0.048 0.000 0.909 187 G CA -0.250 44.903 45.100 0.088 0.000 0.740 187 G HN 0.155 nan 8.290 nan 0.000 0.441 188 K N 0.663 121.072 120.400 0.015 0.000 6.706 188 K HA -0.067 4.253 4.320 0.000 0.000 0.669 188 K C -0.085 176.653 176.600 0.230 0.000 2.465 188 K CA 1.789 58.120 56.287 0.073 0.000 1.801 188 K CB -0.045 32.416 32.500 -0.064 0.000 1.883 188 K HN 1.122 nan 8.250 nan 0.000 0.285 189 D N -0.358 120.140 120.400 0.163 0.000 2.769 189 D HA 0.271 4.911 4.640 0.000 0.000 0.309 189 D C -1.272 175.104 176.300 0.126 0.000 1.315 189 D CA 0.169 54.273 54.000 0.173 0.000 0.780 189 D CB 0.996 41.887 40.800 0.151 0.000 1.312 189 D HN 0.361 nan 8.370 nan 0.000 0.437 190 S N -0.577 115.209 115.700 0.143 0.000 2.722 190 S HA 0.840 5.311 4.470 0.000 0.000 0.292 190 S C -0.160 174.480 174.600 0.066 0.000 1.135 190 S CA -0.516 57.748 58.200 0.106 0.000 1.003 190 S CB 1.605 64.899 63.200 0.157 0.000 1.067 190 S HN 0.749 nan 8.310 nan 0.000 0.546 191 c N -0.317 118.319 118.600 0.061 0.000 3.292 191 c HA 0.554 5.124 4.570 0.000 0.000 0.369 191 c C -1.274 172.884 174.090 0.113 0.000 1.664 191 c CA -0.484 55.883 56.329 0.064 0.000 1.204 191 c CB 0.863 43.390 42.510 0.029 0.000 1.978 191 c HN 0.998 nan 8.230 nan 0.000 0.435 192 Q N 0.744 120.629 119.800 0.141 0.000 2.308 192 Q HA 0.391 4.731 4.340 0.000 0.000 0.313 192 Q C 0.958 177.151 176.000 0.321 0.000 1.075 192 Q CA 2.128 58.064 55.803 0.222 0.000 0.995 192 Q CB -0.090 28.798 28.738 0.249 0.000 1.107 192 Q HN 1.515 nan 8.270 nan 0.000 0.380 193 G N 2.665 111.647 108.800 0.302 0.000 2.213 193 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 193 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 193 G C 0.453 175.572 174.900 0.365 0.000 0.992 193 G CA 0.107 45.429 45.100 0.371 0.000 0.632 193 G HN 0.614 nan 8.290 nan 0.000 0.511 194 D N 0.956 121.507 120.400 0.250 0.000 2.354 194 D HA 0.211 4.852 4.640 0.000 0.000 0.209 194 D C 1.331 177.727 176.300 0.160 0.000 1.015 194 D CA 0.597 54.717 54.000 0.200 0.000 0.867 194 D CB 0.191 41.072 40.800 0.135 0.000 0.933 194 D HN 0.323 nan 8.370 nan 0.000 0.520 195 S N -0.428 115.366 115.700 0.157 0.000 2.573 195 S HA 0.237 4.708 4.470 0.000 0.000 0.297 195 S C 1.571 176.203 174.600 0.053 0.000 1.280 195 S CA 1.009 59.296 58.200 0.145 0.000 1.061 195 S CB 0.721 64.070 63.200 0.247 0.000 0.812 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.425 111.261 108.800 0.060 0.000 2.253 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 196 G C 0.497 175.447 174.900 0.082 0.000 0.998 196 G CA 0.089 45.206 45.100 0.027 0.000 0.621 196 G HN 1.171 nan 8.290 nan 0.000 0.524 197 G N 1.221 110.089 108.800 0.113 0.000 2.699 197 G HA2 0.488 4.448 3.960 0.000 0.000 0.246 197 G HA3 0.488 4.448 3.960 0.000 0.000 0.246 197 G C -1.721 173.276 174.900 0.161 0.000 1.219 197 G CA 0.177 45.360 45.100 0.139 0.000 0.866 197 G HN 0.459 nan 8.290 nan 0.000 0.572 198 P HA 0.383 nan 4.420 nan 0.000 0.290 198 P C -0.938 176.435 177.300 0.121 0.000 1.275 198 P CA -0.522 62.675 63.100 0.161 0.000 0.841 198 P CB 2.085 33.937 31.700 0.252 0.000 1.042 199 V N 3.397 123.344 119.914 0.055 0.000 2.380 199 V HA 0.206 4.326 4.120 0.000 0.000 0.286 199 V C 0.074 176.143 176.094 -0.043 0.000 1.015 199 V CA -0.617 61.657 62.300 -0.043 0.000 0.834 199 V CB 1.800 33.508 31.823 -0.191 0.000 1.009 199 V HN 0.276 nan 8.190 nan 0.000 0.428 200 V N 3.926 123.828 119.914 -0.020 0.000 2.417 200 V HA 0.495 4.615 4.120 0.000 0.000 0.291 200 V C -0.201 175.871 176.094 -0.037 0.000 1.024 200 V CA -0.389 61.880 62.300 -0.052 0.000 0.861 200 V CB 1.743 33.520 31.823 -0.078 0.000 0.985 200 V HN 0.945 nan 8.190 nan 0.000 0.436 201 c N 4.505 123.074 118.600 -0.051 0.000 2.364 201 c HA 0.496 5.067 4.570 0.000 0.000 0.324 201 c C 0.536 174.606 174.090 -0.033 0.000 1.234 201 c CA -1.157 55.148 56.329 -0.039 0.000 1.417 201 c CB 0.365 42.844 42.510 -0.052 0.000 2.101 201 c HN 0.967 nan 8.230 nan 0.000 0.466 202 N N 1.862 120.551 118.700 -0.018 0.000 2.714 202 N HA -0.192 4.549 4.740 0.000 0.000 0.253 202 N C 1.047 176.544 175.510 -0.022 0.000 1.024 202 N CA 1.642 54.684 53.050 -0.014 0.000 0.726 202 N CB -1.008 37.469 38.487 -0.016 0.000 0.908 202 N HN 1.656 nan 8.380 nan 0.000 0.542 203 G N -0.970 107.814 108.800 -0.025 0.000 2.168 203 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 203 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 203 G C 0.060 174.909 174.900 -0.085 0.000 0.997 203 G CA 1.204 46.277 45.100 -0.045 0.000 0.708 203 G HN 0.620 nan 8.290 nan 0.000 0.520 210 Q N 2.730 122.516 119.800 -0.025 0.000 2.353 210 Q HA 0.505 4.846 4.340 0.000 0.000 0.240 210 Q C 0.489 176.502 176.000 0.022 0.000 0.868 210 Q CA 0.761 56.561 55.803 -0.005 0.000 0.944 210 Q CB 2.033 30.750 28.738 -0.035 0.000 1.104 210 Q HN 0.779 nan 8.270 nan 0.000 0.531 211 G N 0.332 109.141 108.800 0.016 0.000 2.642 211 G HA2 0.710 4.670 3.960 0.000 0.000 0.293 211 G HA3 0.710 4.670 3.960 0.000 0.000 0.293 211 G C -1.287 173.709 174.900 0.159 0.000 1.341 211 G CA -0.491 44.658 45.100 0.082 0.000 0.916 211 G HN 0.012 nan 8.290 nan 0.000 0.474 212 I N 0.981 121.704 120.570 0.254 0.000 2.478 212 I HA 0.211 4.381 4.170 0.000 0.000 0.287 212 I C -0.013 176.269 176.117 0.275 0.000 1.042 212 I CA -0.983 60.454 61.300 0.229 0.000 1.067 212 I CB 2.322 40.406 38.000 0.140 0.000 1.233 212 I HN 0.152 nan 8.210 nan 0.000 0.431 213 V N 5.109 125.178 119.914 0.258 0.000 2.584 213 V HA -0.049 4.071 4.120 0.000 0.000 0.303 213 V C 0.834 176.928 176.094 0.001 0.000 1.035 213 V CA 0.925 63.219 62.300 -0.009 0.000 1.172 213 V CB 0.845 32.717 31.823 0.081 0.000 0.896 213 V HN 0.983 nan 8.190 nan 0.000 0.486 214 S N 4.531 120.134 115.700 -0.162 0.000 3.730 214 S HA 0.354 4.824 4.470 0.000 0.000 0.218 214 S C -0.132 174.513 174.600 0.074 0.000 1.053 214 S CA 0.079 58.340 58.200 0.101 0.000 0.878 214 S CB 0.567 63.873 63.200 0.176 0.000 1.064 214 S HN 0.890 nan 8.310 nan 0.000 0.583 215 W N 0.267 121.421 121.300 -0.244 0.000 2.940 215 W HA 0.662 5.322 4.660 0.000 0.000 0.394 215 W C -0.456 175.945 176.519 -0.196 0.000 1.155 215 W CA -0.437 56.780 57.345 -0.213 0.000 1.165 215 W CB 0.332 29.661 29.460 -0.218 0.000 1.492 215 W HN 0.663 nan 8.180 nan 0.000 0.593 216 G N -0.305 108.580 108.800 0.142 0.000 2.338 216 G HA2 0.392 4.352 3.960 0.000 0.000 0.295 216 G HA3 0.392 4.352 3.960 0.000 0.000 0.295 216 G C -2.730 172.382 174.900 0.354 0.000 1.461 216 G CA -0.844 44.263 45.100 0.011 0.000 0.817 216 G HN 0.917 nan 8.290 nan 0.000 0.556 220 c N 0.910 119.568 118.600 0.098 0.000 3.206 220 c HA 0.792 5.362 4.570 0.000 0.000 0.206 220 c C -0.376 173.771 174.090 0.096 0.000 1.836 220 c CA -0.534 55.850 56.329 0.092 0.000 1.382 220 c CB -0.854 41.690 42.510 0.057 0.000 2.405 220 c HN 0.596 nan 8.230 nan 0.000 0.516 221 Q N 0.125 120.004 119.800 0.132 0.000 2.939 221 Q HA 0.172 4.513 4.340 0.000 0.000 0.274 221 Q C -1.325 174.719 176.000 0.073 0.000 0.941 221 Q CA -0.422 55.458 55.803 0.127 0.000 0.824 221 Q CB 0.900 29.778 28.738 0.234 0.000 1.779 221 Q HN 0.463 nan 8.270 nan 0.000 0.470 222 K N 1.186 121.609 120.400 0.039 0.000 2.382 222 K HA 0.171 4.492 4.320 0.000 0.000 0.275 222 K C -0.034 176.528 176.600 -0.063 0.000 1.009 222 K CA 0.169 56.457 56.287 0.001 0.000 0.970 222 K CB 0.089 32.587 32.500 -0.003 0.000 0.934 222 K HN 0.603 nan 8.250 nan 0.000 0.479 223 N N 1.482 120.141 118.700 -0.067 0.000 2.693 223 N HA -0.182 4.558 4.740 0.000 0.000 0.249 223 N C -1.035 174.321 175.510 -0.257 0.000 1.119 223 N CA 0.991 53.957 53.050 -0.139 0.000 0.717 223 N CB -0.339 38.054 38.487 -0.156 0.000 1.071 223 N HN 0.397 nan 8.380 nan 0.000 0.555 224 K N -0.737 119.562 120.400 -0.168 0.000 3.253 224 K HA 0.233 4.554 4.320 0.000 0.000 0.174 224 K C -2.607 174.042 176.600 0.082 0.000 1.071 224 K CA -1.196 54.982 56.287 -0.182 0.000 0.836 224 K CB 1.199 33.640 32.500 -0.098 0.000 0.922 224 K HN 0.175 nan 8.250 nan 0.000 0.565 225 P HA 0.024 nan 4.420 nan 0.000 0.272 225 P C 0.450 177.855 177.300 0.176 0.000 1.240 225 P CA -0.050 63.134 63.100 0.141 0.000 0.791 225 P CB 0.813 32.566 31.700 0.087 0.000 0.978 226 G N 0.338 109.227 108.800 0.150 0.000 2.441 226 G HA2 0.357 4.317 3.960 0.000 0.000 0.243 226 G HA3 0.357 4.317 3.960 0.000 0.000 0.243 226 G C -0.387 174.454 174.900 -0.099 0.000 1.281 226 G CA -0.372 44.730 45.100 0.004 0.000 0.854 226 G HN 0.353 nan 8.290 nan 0.000 0.560 227 V N 2.415 121.930 119.914 -0.664 0.000 2.435 227 V HA 0.472 4.592 4.120 0.000 0.000 0.290 227 V C -0.825 174.871 176.094 -0.662 0.000 1.030 227 V CA -0.577 61.300 62.300 -0.705 0.000 0.881 227 V CB 0.850 31.702 31.823 -1.618 0.000 0.983 227 V HN 0.613 nan 8.190 nan 0.000 0.445 228 Y N 0.636 120.813 120.300 -0.204 0.000 2.499 228 Y HA 0.475 5.025 4.550 0.001 0.000 0.347 228 Y C 0.730 176.640 175.900 0.017 0.000 0.987 228 Y CA -1.017 57.045 58.100 -0.063 0.000 1.044 228 Y CB 1.731 40.168 38.460 -0.038 0.000 1.245 228 Y HN 0.532 nan 8.280 nan 0.000 0.461 229 T N 2.470 117.145 114.554 0.200 0.000 2.888 229 T HA 0.044 4.394 4.350 0.000 0.000 0.301 229 T C 0.074 174.895 174.700 0.201 0.000 1.001 229 T CA -0.331 61.877 62.100 0.181 0.000 1.147 229 T CB 0.073 69.008 68.868 0.112 0.000 0.931 229 T HN 0.373 nan 8.240 nan 0.000 0.541 230 K N 3.937 124.471 120.400 0.222 0.000 2.220 230 K HA 0.198 4.519 4.320 0.000 0.000 0.283 230 K C 1.006 177.768 176.600 0.270 0.000 1.098 230 K CA -0.357 56.041 56.287 0.185 0.000 0.928 230 K CB -0.013 32.558 32.500 0.119 0.000 1.214 230 K HN 0.395 nan 8.250 nan 0.000 0.442 231 V N 3.144 123.195 119.914 0.228 0.000 2.568 231 V HA -0.287 3.834 4.120 0.000 0.000 0.253 231 V C 2.148 178.372 176.094 0.217 0.000 1.072 231 V CA 1.608 64.075 62.300 0.278 0.000 1.084 231 V CB -1.097 30.823 31.823 0.161 0.000 0.676 231 V HN 0.975 nan 8.190 nan 0.000 0.469 232 c N 0.197 118.859 118.600 0.104 0.000 2.503 232 c HA 0.067 4.637 4.570 0.000 0.000 0.285 232 c C 1.768 175.842 174.090 -0.026 0.000 1.473 232 c CA 0.320 56.672 56.329 0.038 0.000 1.708 232 c CB -1.915 40.601 42.510 0.011 0.000 1.638 232 c HN 0.579 nan 8.230 nan 0.000 0.585 233 N N -0.761 117.873 118.700 -0.109 0.000 2.250 233 N HA 0.174 4.914 4.740 0.000 0.000 0.190 233 N C 0.291 175.497 175.510 -0.507 0.000 1.116 233 N CA 0.478 53.297 53.050 -0.385 0.000 0.881 233 N CB -0.088 37.999 38.487 -0.666 0.000 1.006 233 N HN 0.733 nan 8.380 nan 0.000 0.491 234 Y N -0.676 119.683 120.300 0.098 0.000 2.612 234 Y HA 0.305 4.856 4.550 0.000 0.000 0.250 234 Y C 1.695 177.719 175.900 0.206 0.000 1.175 234 Y CA -0.303 57.919 58.100 0.204 0.000 1.205 234 Y CB 0.216 38.834 38.460 0.262 0.000 1.201 234 Y HN -0.226 nan 8.280 nan 0.000 0.532 235 V N 0.302 120.338 119.914 0.205 0.000 2.332 235 V HA -0.349 3.771 4.120 0.000 0.000 0.248 235 V C 1.724 177.877 176.094 0.098 0.000 1.055 235 V CA 2.487 64.861 62.300 0.123 0.000 1.038 235 V CB -0.479 31.379 31.823 0.059 0.000 0.651 235 V HN 0.486 nan 8.190 nan 0.000 0.450 236 N N -1.331 117.436 118.700 0.112 0.000 2.142 236 N HA -0.203 4.537 4.740 0.000 0.000 0.186 236 N C 1.496 177.078 175.510 0.121 0.000 1.023 236 N CA 1.483 54.584 53.050 0.085 0.000 0.852 236 N CB -0.268 38.267 38.487 0.080 0.000 0.998 236 N HN 0.665 nan 8.380 nan 0.000 0.424 237 W N 1.543 122.897 121.300 0.089 0.000 2.358 237 W HA -0.029 4.632 4.660 0.000 0.000 0.303 237 W C 1.543 178.081 176.519 0.031 0.000 1.208 237 W CA 1.148 58.559 57.345 0.110 0.000 1.274 237 W CB -0.354 29.284 29.460 0.297 0.000 1.138 237 W HN 0.010 nan 8.180 nan 0.000 0.515 238 I N 0.268 120.803 120.570 -0.058 0.000 2.202 238 I HA -0.337 3.833 4.170 0.000 0.000 0.242 238 I C 2.551 178.418 176.117 -0.417 0.000 1.091 238 I CA 1.638 62.728 61.300 -0.349 0.000 1.368 238 I CB -0.744 37.217 38.000 -0.066 0.000 1.058 238 I HN 0.075 nan 8.210 nan 0.000 0.410 239 Q N 0.198 119.857 119.800 -0.234 0.000 2.119 239 Q HA -0.242 4.098 4.340 0.000 0.000 0.201 239 Q C 2.244 178.087 176.000 -0.261 0.000 0.972 239 Q CA 1.341 57.007 55.803 -0.229 0.000 0.847 239 Q CB -0.102 28.564 28.738 -0.120 0.000 0.903 239 Q HN 0.564 nan 8.270 nan 0.000 0.433 240 Q N -0.397 119.263 119.800 -0.234 0.000 2.079 240 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 240 Q C 2.058 177.872 176.000 -0.310 0.000 0.974 240 Q CA 1.630 57.308 55.803 -0.208 0.000 0.840 240 Q CB 0.087 28.748 28.738 -0.128 0.000 0.898 240 Q HN 0.316 nan 8.270 nan 0.000 0.430 241 T N 1.023 115.268 114.554 -0.515 0.000 2.746 241 T HA -0.101 4.249 4.350 0.000 0.000 0.267 241 T C 1.811 176.142 174.700 -0.614 0.000 1.039 241 T CA 0.960 62.698 62.100 -0.603 0.000 1.142 241 T CB -0.140 68.130 68.868 -0.997 0.000 0.866 241 T HN 0.202 nan 8.240 nan 0.000 0.444 242 I N 1.265 121.353 120.570 -0.802 0.000 2.252 242 I HA -0.145 4.025 4.170 0.000 0.000 0.245 242 I C 2.879 178.789 176.117 -0.345 0.000 1.102 242 I CA 1.052 61.791 61.300 -0.935 0.000 1.385 242 I CB -0.421 36.982 38.000 -0.995 0.000 1.064 242 I HN 0.184 nan 8.210 nan 0.000 0.414 243 A N 0.549 123.216 122.820 -0.255 0.000 1.969 243 A HA -0.046 4.275 4.320 0.000 0.000 0.218 243 A C 2.405 179.949 177.584 -0.066 0.000 1.169 243 A CA 1.647 53.613 52.037 -0.118 0.000 0.635 243 A CB -0.564 18.371 19.000 -0.108 0.000 0.810 243 A HN 0.432 nan 8.150 nan 0.000 0.445 244 A N -0.936 121.831 122.820 -0.089 0.000 2.123 244 A HA 0.144 4.464 4.320 0.000 0.000 0.214 244 A C 1.033 178.629 177.584 0.020 0.000 1.152 244 A CA 0.167 52.182 52.037 -0.037 0.000 0.728 244 A CB -0.102 18.865 19.000 -0.054 0.000 0.814 244 A HN 0.528 nan 8.150 nan 0.000 0.464 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.709 38.487 0.371 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667