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 3m5e_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.374 175.328 0.077 0.000 0.993 3 H CA 0.000 56.066 56.048 0.030 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 4 H N 1.481 120.488 119.070 -0.104 0.000 2.547 4 H HA 0.191 4.713 4.556 -0.057 0.000 0.362 4 H C 0.513 175.776 175.328 -0.108 0.000 1.181 4 H CA -0.025 55.980 56.048 -0.072 0.000 1.376 4 H CB 0.658 30.333 29.762 -0.145 0.000 1.488 4 H HN 0.456 nan 8.280 nan 0.000 0.583 5 W N 3.744 124.673 121.300 -0.618 0.000 2.137 5 W HA 0.472 5.111 4.660 -0.036 0.000 0.344 5 W C -0.590 175.782 176.519 -0.244 0.000 1.286 5 W CA -0.033 57.064 57.345 -0.413 0.000 1.240 5 W CB -0.264 28.782 29.460 -0.691 0.000 1.141 5 W HN 0.765 nan 8.180 nan 0.000 0.579 6 G N 1.409 110.286 108.800 0.128 0.000 2.677 6 G HA2 0.418 4.334 3.960 -0.074 0.000 0.283 6 G HA3 0.418 4.334 3.960 -0.074 0.000 0.283 6 G C -1.959 172.884 174.900 -0.096 0.000 1.221 6 G CA -0.778 44.249 45.100 -0.122 0.000 0.851 6 G HN 0.473 nan 8.290 nan 0.000 0.504 7 Y N 0.766 121.031 120.300 -0.057 0.000 2.721 7 Y HA 0.484 4.982 4.550 -0.087 0.000 0.251 7 Y C 1.355 177.164 175.900 -0.153 0.000 1.136 7 Y CA -0.238 57.820 58.100 -0.069 0.000 1.142 7 Y CB 0.970 39.386 38.460 -0.074 0.000 1.212 7 Y HN 0.692 nan 8.280 nan 0.000 0.565 8 G N 0.277 109.047 108.800 -0.049 0.000 2.510 8 G HA2 0.131 4.047 3.960 -0.074 0.000 0.280 8 G HA3 0.131 4.047 3.960 -0.074 0.000 0.280 8 G C 0.813 175.692 174.900 -0.035 0.000 1.386 8 G CA -0.528 44.550 45.100 -0.037 0.000 1.047 8 G HN 0.186 nan 8.290 nan 0.000 0.527 9 K N -0.940 119.424 120.400 -0.061 0.000 2.362 9 K HA -0.030 4.246 4.320 -0.074 0.000 0.200 9 K C 1.087 177.433 176.600 -0.423 0.000 1.046 9 K CA 0.938 57.078 56.287 -0.244 0.000 0.952 9 K CB -0.010 32.293 32.500 -0.328 0.000 0.753 9 K HN 0.493 nan 8.250 nan 0.000 0.466 10 H N -1.384 117.677 119.070 -0.016 0.000 3.398 10 H HA 0.090 4.600 4.556 -0.077 0.000 0.260 10 H C 0.262 175.355 175.328 -0.392 0.000 1.189 10 H CA 0.189 56.169 56.048 -0.113 0.000 1.145 10 H CB 0.698 30.455 29.762 -0.008 0.000 1.599 10 H HN 0.263 nan 8.280 nan 0.000 0.615 11 N N 0.390 119.019 118.700 -0.118 0.000 2.240 11 N HA 0.091 4.786 4.740 -0.074 0.000 0.240 11 N C 0.747 176.373 175.510 0.193 0.000 1.277 11 N CA -0.044 52.962 53.050 -0.073 0.000 0.873 11 N CB 0.160 38.528 38.487 -0.198 0.000 1.222 11 N HN 0.057 nan 8.380 nan 0.000 0.507 12 G N 1.190 110.089 108.800 0.164 0.000 2.553 12 G HA2 0.310 4.226 3.960 -0.074 0.000 0.278 12 G HA3 0.310 4.226 3.960 -0.074 0.000 0.278 12 G C -1.515 173.041 174.900 -0.574 0.000 1.349 12 G CA -1.196 43.869 45.100 -0.057 0.000 1.037 12 G HN -0.077 nan 8.290 nan 0.000 0.508 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.510 178.283 177.300 -0.877 0.000 1.148 13 P CA 1.078 63.098 63.100 -1.800 0.000 0.834 13 P CB 0.241 31.242 31.700 -1.165 0.000 0.783 14 E N -1.883 118.016 120.200 -0.502 0.000 2.418 14 E HA -0.129 4.177 4.350 -0.074 0.000 0.197 14 E C 1.503 177.974 176.600 -0.215 0.000 1.026 14 E CA 0.861 57.065 56.400 -0.327 0.000 0.862 14 E CB -0.632 28.862 29.700 -0.343 0.000 0.799 14 E HN 0.553 nan 8.360 nan 0.000 0.518 15 H N -1.958 117.085 119.070 -0.045 0.000 2.595 15 H HA 0.018 4.530 4.556 -0.073 0.000 0.265 15 H C 1.233 176.670 175.328 0.182 0.000 0.953 15 H CA 0.032 56.137 56.048 0.095 0.000 1.197 15 H CB 0.152 29.989 29.762 0.126 0.000 1.438 15 H HN 0.212 nan 8.280 nan 0.000 0.531 16 W N 1.902 123.283 121.300 0.136 0.000 2.392 16 W HA -0.131 4.486 4.660 -0.073 0.000 0.279 16 W C 2.373 178.960 176.519 0.114 0.000 1.225 16 W CA 1.288 58.696 57.345 0.105 0.000 1.233 16 W CB -1.173 28.275 29.460 -0.020 0.000 1.122 16 W HN 0.572 nan 8.180 nan 0.000 0.561 17 H N -0.789 118.447 119.070 0.277 0.000 2.456 17 H HA -0.034 4.477 4.556 -0.074 0.000 0.296 17 H C 1.829 177.228 175.328 0.118 0.000 1.079 17 H CA 1.823 57.974 56.048 0.171 0.000 1.322 17 H CB -0.607 29.208 29.762 0.090 0.000 1.388 17 H HN 0.021 nan 8.280 nan 0.000 0.538 18 K N 0.082 120.170 120.400 -0.520 0.000 2.057 18 K HA -0.113 4.162 4.320 -0.074 0.000 0.207 18 K C 1.256 177.744 176.600 -0.187 0.000 1.049 18 K CA 1.526 57.609 56.287 -0.341 0.000 0.931 18 K CB 0.105 32.435 32.500 -0.284 0.000 0.714 18 K HN 0.356 nan 8.250 nan 0.000 0.440 19 D N -0.777 119.506 120.400 -0.195 0.000 2.305 19 D HA 0.020 4.615 4.640 -0.074 0.000 0.206 19 D C -0.270 175.536 176.300 -0.824 0.000 0.974 19 D CA 0.754 54.451 54.000 -0.505 0.000 0.871 19 D CB 0.388 40.802 40.800 -0.642 0.000 0.947 19 D HN 0.030 nan 8.370 nan 0.000 0.516 20 F N 0.523 120.450 119.950 -0.038 0.000 2.660 20 F HA 0.278 4.760 4.527 -0.076 0.000 0.352 20 F C -1.680 174.136 175.800 0.027 0.000 1.257 20 F CA -1.952 56.026 58.000 -0.036 0.000 1.200 20 F CB 1.795 40.728 39.000 -0.112 0.000 1.473 20 F HN -0.222 nan 8.300 nan 0.000 0.561 21 P HA -0.213 nan 4.420 nan 0.000 0.218 21 P C 1.955 179.334 177.300 0.133 0.000 1.146 21 P CA 1.328 64.505 63.100 0.129 0.000 0.813 21 P CB 0.616 32.358 31.700 0.071 0.000 0.778 22 I N -0.702 119.945 120.570 0.129 0.000 2.850 22 I HA -0.210 3.915 4.170 -0.074 0.000 0.266 22 I C 1.984 178.167 176.117 0.110 0.000 1.257 22 I CA 0.654 62.015 61.300 0.103 0.000 1.465 22 I CB -0.228 37.825 38.000 0.089 0.000 1.091 22 I HN -0.119 nan 8.210 nan 0.000 0.467 23 A N 0.380 123.291 122.820 0.153 0.000 2.024 23 A HA -0.214 4.062 4.320 -0.074 0.000 0.220 23 A C 2.013 179.656 177.584 0.100 0.000 1.164 23 A CA 1.436 53.566 52.037 0.156 0.000 0.643 23 A CB -0.315 18.834 19.000 0.248 0.000 0.806 23 A HN 0.455 nan 8.150 nan 0.000 0.451 24 K N -0.097 120.353 120.400 0.082 0.000 2.493 24 K HA 0.224 4.499 4.320 -0.074 0.000 0.207 24 K C 0.902 177.522 176.600 0.034 0.000 1.033 24 K CA 0.077 56.383 56.287 0.031 0.000 1.161 24 K CB 0.451 32.952 32.500 0.002 0.000 0.873 24 K HN 0.411 nan 8.250 nan 0.000 0.491 25 G N 0.772 109.602 108.800 0.051 0.000 2.553 25 G HA2 -0.015 3.900 3.960 -0.074 0.000 0.278 25 G HA3 -0.015 3.900 3.960 -0.074 0.000 0.278 25 G C 0.514 175.441 174.900 0.046 0.000 1.349 25 G CA -0.325 44.805 45.100 0.050 0.000 1.037 25 G HN 0.086 nan 8.290 nan 0.000 0.508 26 E N -0.672 119.558 120.200 0.050 0.000 2.447 26 E HA 0.003 4.309 4.350 -0.074 0.000 0.195 26 E C 1.268 177.912 176.600 0.072 0.000 1.028 26 E CA 0.252 56.682 56.400 0.051 0.000 0.876 26 E CB 0.384 30.111 29.700 0.045 0.000 0.885 26 E HN 0.641 nan 8.360 nan 0.000 0.500 27 R N 0.438 120.992 120.500 0.090 0.000 2.718 27 R HA 0.260 4.555 4.340 -0.074 0.000 0.307 27 R C -0.139 176.258 176.300 0.162 0.000 1.244 27 R CA -0.405 55.776 56.100 0.135 0.000 1.348 27 R CB 0.324 30.706 30.300 0.136 0.000 1.304 27 R HN -0.237 nan 8.270 nan 0.000 0.663 28 Q N 0.842 120.721 119.800 0.132 0.000 2.260 28 Q HA 0.402 4.697 4.340 -0.074 0.000 0.242 28 Q C -0.464 175.625 176.000 0.148 0.000 0.932 28 Q CA -0.169 55.711 55.803 0.129 0.000 0.891 28 Q CB 2.109 30.896 28.738 0.082 0.000 1.222 28 Q HN 0.338 nan 8.270 nan 0.000 0.453 29 S N 1.942 117.721 115.700 0.132 0.000 2.600 29 S HA 0.651 5.076 4.470 -0.074 0.000 0.300 29 S C -2.334 172.227 174.600 -0.065 0.000 1.087 29 S CA -1.118 57.099 58.200 0.029 0.000 0.965 29 S CB 2.070 65.284 63.200 0.023 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.513 nan 4.420 nan 0.000 0.293 30 P C -0.988 176.128 177.300 -0.307 0.000 1.304 30 P CA -0.437 62.313 63.100 -0.584 0.000 0.767 30 P CB 0.541 31.718 31.700 -0.871 0.000 1.247 31 V N -4.472 115.258 119.914 -0.307 0.000 3.114 31 V HA 0.532 4.608 4.120 -0.074 0.000 0.308 31 V C -0.862 175.156 176.094 -0.126 0.000 1.168 31 V CA -1.105 61.070 62.300 -0.209 0.000 1.015 31 V CB 1.480 33.085 31.823 -0.362 0.000 1.050 31 V HN 0.406 nan 8.190 nan 0.000 0.433 32 D N 1.321 121.645 120.400 -0.126 0.000 2.351 32 D HA 0.398 4.993 4.640 -0.074 0.000 0.251 32 D C -0.259 175.935 176.300 -0.176 0.000 1.137 32 D CA 0.030 53.963 54.000 -0.111 0.000 0.879 32 D CB 0.789 41.530 40.800 -0.097 0.000 1.181 32 D HN 0.638 nan 8.370 nan 0.000 0.448 33 I N 3.738 124.181 120.570 -0.212 0.000 2.291 33 I HA 0.102 4.227 4.170 -0.074 0.000 0.292 33 I C 0.374 176.287 176.117 -0.340 0.000 1.064 33 I CA -0.366 60.707 61.300 -0.378 0.000 1.269 33 I CB 0.774 38.374 38.000 -0.667 0.000 1.418 33 I HN 0.347 nan 8.210 nan 0.000 0.485 34 D N 5.718 125.973 120.400 -0.242 0.000 2.352 34 D HA 0.015 4.610 4.640 -0.074 0.000 0.245 34 D C 1.377 177.585 176.300 -0.152 0.000 1.224 34 D CA -0.049 53.863 54.000 -0.147 0.000 0.879 34 D CB 1.276 42.033 40.800 -0.072 0.000 1.057 34 D HN 0.657 nan 8.370 nan 0.000 0.491 35 T N 1.064 115.514 114.554 -0.173 0.000 2.915 35 T HA -0.159 4.147 4.350 -0.074 0.000 0.269 35 T C 1.420 176.045 174.700 -0.124 0.000 1.071 35 T CA 1.091 63.115 62.100 -0.127 0.000 1.132 35 T CB -0.283 68.525 68.868 -0.099 0.000 0.878 35 T HN 0.490 nan 8.240 nan 0.000 0.479 36 H N 0.338 119.433 119.070 0.042 0.000 2.502 36 H HA 0.183 4.695 4.556 -0.074 0.000 0.283 36 H C 2.112 177.457 175.328 0.027 0.000 1.015 36 H CA 1.393 57.466 56.048 0.042 0.000 1.298 36 H CB 0.193 29.970 29.762 0.026 0.000 1.411 36 H HN 0.355 nan 8.280 nan 0.000 0.556 37 T N -0.342 114.267 114.554 0.092 0.000 3.037 37 T HA 0.257 4.562 4.350 -0.074 0.000 0.252 37 T C 1.008 175.728 174.700 0.034 0.000 1.073 37 T CA 0.331 62.462 62.100 0.052 0.000 1.091 37 T CB 0.075 68.957 68.868 0.023 0.000 0.935 37 T HN 0.330 nan 8.240 nan 0.000 0.488 38 A N 2.289 125.125 122.820 0.027 0.000 2.492 38 A HA 0.324 4.599 4.320 -0.074 0.000 0.254 38 A C 0.325 177.946 177.584 0.062 0.000 1.091 38 A CA 0.042 52.114 52.037 0.057 0.000 0.768 38 A CB 0.026 19.096 19.000 0.115 0.000 1.028 38 A HN 0.257 nan 8.150 nan 0.000 0.498 39 K N 2.648 123.076 120.400 0.047 0.000 2.183 39 K HA 0.240 4.515 4.320 -0.074 0.000 0.274 39 K C -0.811 175.797 176.600 0.013 0.000 1.009 39 K CA -0.555 55.752 56.287 0.034 0.000 0.888 39 K CB 0.530 33.042 32.500 0.019 0.000 1.078 39 K HN 0.686 nan 8.250 nan 0.000 0.459 40 Y N 3.408 123.633 120.300 -0.124 0.000 2.717 40 Y HA -0.051 4.455 4.550 -0.075 0.000 0.330 40 Y C -0.439 175.395 175.900 -0.109 0.000 1.217 40 Y CA 0.201 58.193 58.100 -0.180 0.000 1.506 40 Y CB 0.434 38.793 38.460 -0.168 0.000 1.268 40 Y HN 0.515 nan 8.280 nan 0.000 0.561 41 D N 9.042 129.050 120.400 -0.653 0.000 2.461 41 D HA 0.270 4.866 4.640 -0.074 0.000 0.240 41 D C -2.096 173.739 176.300 -0.776 0.000 1.094 41 D CA -2.407 51.251 54.000 -0.571 0.000 0.868 41 D CB 1.509 42.161 40.800 -0.248 0.000 1.062 41 D HN 0.390 nan 8.370 nan 0.000 0.530 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 1.044 178.210 177.300 -0.223 0.000 1.158 42 P CA 0.463 63.233 63.100 -0.550 0.000 0.769 42 P CB 0.220 31.733 31.700 -0.313 0.000 0.807 43 S N -0.972 114.612 115.700 -0.193 0.000 2.522 43 S HA 0.004 4.429 4.470 -0.074 0.000 0.227 43 S C 1.001 175.564 174.600 -0.061 0.000 0.986 43 S CA -0.113 58.030 58.200 -0.096 0.000 0.929 43 S CB -1.141 62.014 63.200 -0.075 0.000 0.769 43 S HN 0.049 nan 8.310 nan 0.000 0.529 44 L N 1.912 123.087 121.223 -0.080 0.000 2.461 44 L HA 0.279 4.575 4.340 -0.074 0.000 0.272 44 L C 0.400 177.293 176.870 0.038 0.000 1.197 44 L CA -0.106 54.735 54.840 0.003 0.000 0.836 44 L CB 0.529 42.588 42.059 0.001 0.000 1.105 44 L HN 0.173 nan 8.230 nan 0.000 0.477 45 K N 2.895 123.349 120.400 0.089 0.000 2.123 45 K HA 0.437 4.712 4.320 -0.074 0.000 0.248 45 K C -2.365 174.320 176.600 0.142 0.000 0.969 45 K CA -1.821 54.514 56.287 0.079 0.000 0.882 45 K CB 0.677 33.201 32.500 0.040 0.000 1.080 45 K HN 0.257 nan 8.250 nan 0.000 0.441 46 P HA -0.067 nan 4.420 nan 0.000 0.266 46 P C -0.750 176.590 177.300 0.067 0.000 1.195 46 P CA -0.287 62.878 63.100 0.108 0.000 0.768 46 P CB 0.349 32.075 31.700 0.043 0.000 0.838 47 L N 2.729 123.988 121.223 0.060 0.000 2.426 47 L HA 0.271 4.566 4.340 -0.074 0.000 0.271 47 L C 0.338 177.137 176.870 -0.119 0.000 1.169 47 L CA 0.580 55.352 54.840 -0.113 0.000 0.836 47 L CB 0.472 42.403 42.059 -0.213 0.000 1.112 47 L HN 0.264 nan 8.230 nan 0.000 0.465 48 S N 4.022 119.625 115.700 -0.161 0.000 2.594 48 S HA 0.602 5.027 4.470 -0.074 0.000 0.322 48 S C -1.041 173.422 174.600 -0.230 0.000 1.085 48 S CA -0.694 57.412 58.200 -0.158 0.000 1.116 48 S CB 0.482 63.613 63.200 -0.115 0.000 0.979 48 S HN 0.379 nan 8.310 nan 0.000 0.465 49 V N 5.189 124.935 119.914 -0.280 0.000 2.334 49 V HA 0.455 4.531 4.120 -0.074 0.000 0.281 49 V C -0.114 175.737 176.094 -0.406 0.000 1.016 49 V CA -0.598 61.420 62.300 -0.469 0.000 0.832 49 V CB 1.312 32.776 31.823 -0.598 0.000 0.999 49 V HN 0.870 nan 8.190 nan 0.000 0.439 50 S N 4.926 120.448 115.700 -0.296 0.000 2.426 50 S HA 0.441 4.866 4.470 -0.074 0.000 0.236 50 S C -0.179 174.472 174.600 0.085 0.000 1.368 50 S CA -0.377 57.760 58.200 -0.104 0.000 1.154 50 S CB 0.130 63.302 63.200 -0.047 0.000 1.037 50 S HN 0.657 nan 8.310 nan 0.000 0.481 51 Y N 1.693 121.978 120.300 -0.025 0.000 2.467 51 Y HA 0.090 4.597 4.550 -0.072 0.000 0.250 51 Y C 1.952 177.852 175.900 0.001 0.000 1.155 51 Y CA -1.397 56.692 58.100 -0.018 0.000 1.249 51 Y CB -0.322 38.124 38.460 -0.024 0.000 1.146 51 Y HN 0.582 nan 8.280 nan 0.000 0.524 52 D N -0.376 120.106 120.400 0.138 0.000 2.158 52 D HA -0.209 4.387 4.640 -0.074 0.000 0.197 52 D C 0.872 177.219 176.300 0.079 0.000 0.995 52 D CA 1.221 55.270 54.000 0.082 0.000 0.846 52 D CB -0.009 40.818 40.800 0.044 0.000 0.941 52 D HN 0.260 nan 8.370 nan 0.000 0.456 53 Q N 0.390 120.242 119.800 0.086 0.000 2.280 53 Q HA 0.327 4.622 4.340 -0.074 0.000 0.201 53 Q C 0.356 176.418 176.000 0.104 0.000 0.890 53 Q CA -0.111 55.739 55.803 0.079 0.000 0.947 53 Q CB 0.617 29.393 28.738 0.063 0.000 1.081 53 Q HN 0.357 nan 8.270 nan 0.000 0.502 54 A N 1.256 124.150 122.820 0.123 0.000 2.540 54 A HA 0.204 4.480 4.320 -0.074 0.000 0.239 54 A C 0.052 177.795 177.584 0.265 0.000 1.061 54 A CA 0.512 52.650 52.037 0.168 0.000 0.758 54 A CB 0.189 19.237 19.000 0.080 0.000 0.991 54 A HN 0.090 nan 8.150 nan 0.000 0.502 55 T N 2.703 117.465 114.554 0.346 0.000 2.977 55 T HA 0.434 4.739 4.350 -0.074 0.000 0.346 55 T C 0.289 175.087 174.700 0.163 0.000 1.140 55 T CA -0.031 62.202 62.100 0.222 0.000 1.040 55 T CB 0.438 69.388 68.868 0.137 0.000 1.046 55 T HN 0.942 nan 8.240 nan 0.000 0.494 56 S N 3.150 118.805 115.700 -0.075 0.000 2.592 56 S HA 0.518 4.943 4.470 -0.074 0.000 0.271 56 S C 0.778 175.241 174.600 -0.229 0.000 1.326 56 S CA -0.750 57.124 58.200 -0.544 0.000 1.024 56 S CB 0.840 63.713 63.200 -0.545 0.000 0.921 56 S HN 0.591 nan 8.310 nan 0.000 0.527 57 L N 0.370 121.464 121.223 -0.215 0.000 2.663 57 L HA 0.501 4.796 4.340 -0.074 0.000 0.218 57 L C 1.101 177.950 176.870 -0.036 0.000 1.043 57 L CA -0.058 54.731 54.840 -0.085 0.000 0.876 57 L CB 0.253 42.281 42.059 -0.051 0.000 1.263 57 L HN 0.712 nan 8.230 nan 0.000 0.486 58 R N 0.006 120.478 120.500 -0.046 0.000 2.692 58 R HA 0.543 4.838 4.340 -0.074 0.000 0.269 58 R C -2.079 174.177 176.300 -0.073 0.000 1.030 58 R CA -0.558 55.533 56.100 -0.015 0.000 0.882 58 R CB 2.816 33.093 30.300 -0.038 0.000 1.250 58 R HN -0.024 nan 8.270 nan 0.000 0.465 59 I N 3.670 124.173 120.570 -0.111 0.000 2.509 59 I HA 0.468 4.593 4.170 -0.074 0.000 0.293 59 I C -1.760 174.273 176.117 -0.139 0.000 1.020 59 I CA -1.108 60.056 61.300 -0.228 0.000 1.088 59 I CB 1.757 39.433 38.000 -0.540 0.000 1.267 59 I HN 0.554 nan 8.210 nan 0.000 0.430 60 L N 8.050 129.225 121.223 -0.080 0.000 2.409 60 L HA 0.515 4.811 4.340 -0.074 0.000 0.272 60 L C -1.086 175.798 176.870 0.023 0.000 0.980 60 L CA -0.283 54.534 54.840 -0.038 0.000 0.826 60 L CB 1.611 43.649 42.059 -0.035 0.000 1.268 60 L HN 0.587 nan 8.230 nan 0.000 0.407 61 N N 3.019 121.725 118.700 0.011 0.000 2.415 61 N HA 0.121 4.816 4.740 -0.074 0.000 0.246 61 N C -0.024 175.493 175.510 0.012 0.000 1.078 61 N CA -0.096 52.983 53.050 0.048 0.000 0.942 61 N CB 0.603 39.101 38.487 0.019 0.000 1.140 61 N HN 0.769 nan 8.380 nan 0.000 0.501 62 N N 3.073 121.788 118.700 0.025 0.000 2.268 62 N HA 0.145 4.841 4.740 -0.074 0.000 0.204 62 N C 1.024 176.449 175.510 -0.142 0.000 1.124 62 N CA 0.324 53.362 53.050 -0.021 0.000 0.838 62 N CB 0.036 38.546 38.487 0.039 0.000 0.994 62 N HN 0.621 nan 8.380 nan 0.000 0.489 63 G N -0.282 108.443 108.800 -0.125 0.000 2.195 63 G HA2 -0.300 3.615 3.960 -0.074 0.000 0.246 63 G HA3 -0.300 3.615 3.960 -0.074 0.000 0.246 63 G C 0.630 175.389 174.900 -0.235 0.000 0.984 63 G CA 0.580 45.536 45.100 -0.240 0.000 0.633 63 G HN 0.551 nan 8.290 nan 0.000 0.525 64 H N -0.697 118.491 119.070 0.197 0.000 2.735 64 H HA 0.649 5.197 4.556 -0.014 0.000 0.250 64 H C 1.311 176.781 175.328 0.238 0.000 0.948 64 H CA 1.296 57.536 56.048 0.320 0.000 1.137 64 H CB 0.754 30.679 29.762 0.273 0.000 1.440 64 H HN 1.049 nan 8.280 nan 0.000 0.444 65 A N 0.850 123.805 122.820 0.226 0.000 2.594 65 A HA 0.521 4.797 4.320 -0.074 0.000 0.307 65 A C -1.759 175.938 177.584 0.189 0.000 1.203 65 A CA -0.698 51.410 52.037 0.118 0.000 0.644 65 A CB 0.455 19.427 19.000 -0.046 0.000 1.349 65 A HN 0.102 nan 8.150 nan 0.000 0.510 66 F N 0.017 120.071 119.950 0.174 0.000 2.495 66 F HA 0.810 5.280 4.527 -0.096 0.000 0.327 66 F C -0.668 175.150 175.800 0.030 0.000 1.103 66 F CA -1.262 56.756 58.000 0.030 0.000 0.949 66 F CB 1.230 40.181 39.000 -0.081 0.000 1.142 66 F HN 0.259 nan 8.300 nan 0.000 0.457 67 N N 2.255 121.006 118.700 0.084 0.000 2.408 67 N HA 0.433 5.128 4.740 -0.074 0.000 0.280 67 N C -1.210 174.220 175.510 -0.132 0.000 1.002 67 N CA -0.638 52.396 53.050 -0.027 0.000 0.907 67 N CB 2.334 40.803 38.487 -0.029 0.000 1.161 67 N HN 0.541 nan 8.380 nan 0.000 0.488 68 V N 2.357 122.035 119.914 -0.392 0.000 2.364 68 V HA 0.205 4.281 4.120 -0.074 0.000 0.272 68 V C 0.363 176.212 176.094 -0.409 0.000 1.036 68 V CA -0.488 61.461 62.300 -0.585 0.000 0.880 68 V CB 0.479 31.604 31.823 -1.165 0.000 0.991 68 V HN 0.528 nan 8.190 nan 0.000 0.460 69 E N 4.082 124.107 120.200 -0.291 0.000 2.231 69 E HA 0.594 4.899 4.350 -0.074 0.000 0.277 69 E C -1.289 175.152 176.600 -0.265 0.000 0.999 69 E CA -0.362 55.957 56.400 -0.134 0.000 0.827 69 E CB 1.735 31.385 29.700 -0.084 0.000 1.101 69 E HN 0.498 nan 8.360 nan 0.000 0.393 70 F N 0.635 120.586 119.950 0.003 0.000 2.538 70 F HA 0.180 4.662 4.527 -0.073 0.000 0.325 70 F C 0.407 176.241 175.800 0.056 0.000 1.066 70 F CA -0.978 57.044 58.000 0.037 0.000 0.946 70 F CB 1.280 40.299 39.000 0.032 0.000 1.199 70 F HN 0.277 nan 8.300 nan 0.000 0.473 71 D N 2.045 122.583 120.400 0.231 0.000 2.359 71 D HA 0.052 4.648 4.640 -0.074 0.000 0.250 71 D C -0.089 176.334 176.300 0.205 0.000 1.264 71 D CA 0.109 54.212 54.000 0.172 0.000 0.911 71 D CB 0.333 41.206 40.800 0.122 0.000 1.056 71 D HN 0.528 nan 8.370 nan 0.000 0.499 72 D N 0.962 121.501 120.400 0.230 0.000 2.525 72 D HA -0.062 4.534 4.640 -0.074 0.000 0.229 72 D C 0.909 177.379 176.300 0.284 0.000 1.202 72 D CA -0.221 53.945 54.000 0.276 0.000 0.828 72 D CB -0.208 40.862 40.800 0.450 0.000 1.008 72 D HN 0.169 nan 8.370 nan 0.000 0.493 73 S N -0.729 115.087 115.700 0.194 0.000 2.562 73 S HA -0.008 4.418 4.470 -0.074 0.000 0.221 73 S C 0.715 175.395 174.600 0.133 0.000 0.975 73 S CA -0.149 58.150 58.200 0.165 0.000 0.918 73 S CB -0.332 62.937 63.200 0.115 0.000 0.772 73 S HN 0.506 nan 8.310 nan 0.000 0.531 74 Q N -0.636 119.232 119.800 0.113 0.000 2.626 74 Q HA 0.478 4.773 4.340 -0.074 0.000 0.300 74 Q C -1.996 174.031 176.000 0.045 0.000 0.988 74 Q CA -1.081 54.766 55.803 0.074 0.000 0.761 74 Q CB 0.311 29.084 28.738 0.058 0.000 1.494 74 Q HN -0.130 nan 8.270 nan 0.000 0.439 75 D N 0.896 121.305 120.400 0.014 0.000 2.455 75 D HA 0.152 4.748 4.640 -0.074 0.000 0.234 75 D C -0.261 176.043 176.300 0.006 0.000 1.224 75 D CA 0.382 54.371 54.000 -0.017 0.000 0.999 75 D CB 0.562 41.341 40.800 -0.035 0.000 1.072 75 D HN 0.406 nan 8.370 nan 0.000 0.514 76 K N 0.657 121.070 120.400 0.022 0.000 2.409 76 K HA 0.342 4.617 4.320 -0.074 0.000 0.237 76 K C 0.478 177.112 176.600 0.057 0.000 1.083 76 K CA -0.260 56.054 56.287 0.045 0.000 0.914 76 K CB 0.277 32.818 32.500 0.069 0.000 1.300 76 K HN 0.150 nan 8.250 nan 0.000 0.454 77 A N 2.642 125.500 122.820 0.063 0.000 2.343 77 A HA 0.421 4.697 4.320 -0.074 0.000 0.305 77 A C -0.251 177.427 177.584 0.157 0.000 1.308 77 A CA -0.441 51.673 52.037 0.127 0.000 0.949 77 A CB -0.323 18.655 19.000 -0.037 0.000 1.148 77 A HN 0.194 nan 8.150 nan 0.000 0.545 78 V N 1.105 121.116 119.914 0.162 0.000 2.823 78 V HA 0.839 4.915 4.120 -0.074 0.000 0.312 78 V C -0.801 175.298 176.094 0.009 0.000 1.072 78 V CA -1.098 61.253 62.300 0.085 0.000 0.937 78 V CB 1.618 33.435 31.823 -0.011 0.000 1.013 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 L N 4.120 125.291 121.223 -0.086 0.000 2.322 79 L HA 0.868 5.163 4.340 -0.074 0.000 0.281 79 L C -0.218 176.544 176.870 -0.180 0.000 1.014 79 L CA 0.100 54.768 54.840 -0.288 0.000 0.815 79 L CB 1.190 42.812 42.059 -0.728 0.000 1.247 79 L HN 1.111 nan 8.230 nan 0.000 0.421 80 K N 3.165 123.458 120.400 -0.178 0.000 2.428 80 K HA 0.927 5.203 4.320 -0.074 0.000 0.279 80 K C -0.004 176.514 176.600 -0.138 0.000 1.041 80 K CA -0.522 55.699 56.287 -0.110 0.000 0.887 80 K CB 0.748 33.215 32.500 -0.055 0.000 1.535 80 K HN 0.948 nan 8.250 nan 0.000 0.417 81 G N -0.421 108.325 108.800 -0.090 0.000 2.562 81 G HA2 0.109 4.024 3.960 -0.074 0.000 0.250 81 G HA3 0.109 4.024 3.960 -0.074 0.000 0.250 81 G C 0.668 175.503 174.900 -0.109 0.000 1.269 81 G CA 0.671 45.725 45.100 -0.077 0.000 0.919 81 G HN 1.855 nan 8.290 nan 0.000 0.574 82 G N -0.660 108.101 108.800 -0.065 0.000 2.622 82 G HA2 -0.089 3.826 3.960 -0.074 0.000 0.307 82 G HA3 -0.089 3.826 3.960 -0.074 0.000 0.307 82 G C -0.326 174.583 174.900 0.014 0.000 1.226 82 G CA 1.889 46.966 45.100 -0.037 0.000 0.997 82 G HN 1.569 nan 8.290 nan 0.000 0.551 83 P HA 0.257 nan 4.420 nan 0.000 0.255 83 P C 0.672 177.947 177.300 -0.041 0.000 1.248 83 P CA 0.293 63.394 63.100 0.002 0.000 0.807 83 P CB 0.021 31.733 31.700 0.020 0.000 1.150 84 L N 0.533 121.701 121.223 -0.090 0.000 2.350 84 L HA 0.338 4.634 4.340 -0.074 0.000 0.275 84 L C 0.361 177.246 176.870 0.025 0.000 1.099 84 L CA -0.444 54.362 54.840 -0.057 0.000 0.808 84 L CB 0.379 42.345 42.059 -0.155 0.000 1.149 84 L HN -0.248 nan 8.230 nan 0.000 0.442 85 D N 2.165 122.615 120.400 0.084 0.000 2.233 85 D HA 0.530 5.126 4.640 -0.074 0.000 0.240 85 D C 0.546 176.889 176.300 0.072 0.000 1.074 85 D CA 0.531 54.565 54.000 0.056 0.000 0.838 85 D CB 1.863 42.684 40.800 0.035 0.000 1.124 85 D HN 0.769 nan 8.370 nan 0.000 0.475 86 G N 2.122 110.929 108.800 0.012 0.000 2.584 86 G HA2 -0.113 3.803 3.960 -0.074 0.000 0.229 86 G HA3 -0.113 3.803 3.960 -0.074 0.000 0.229 86 G C -0.329 174.563 174.900 -0.014 0.000 1.320 86 G CA -0.139 44.932 45.100 -0.048 0.000 0.891 86 G HN 0.791 nan 8.290 nan 0.000 0.573 87 T N -2.578 111.897 114.554 -0.132 0.000 2.841 87 T HA 0.671 4.976 4.350 -0.074 0.000 0.285 87 T C -1.128 173.436 174.700 -0.226 0.000 0.991 87 T CA -0.603 61.441 62.100 -0.093 0.000 0.966 87 T CB 1.885 70.681 68.868 -0.121 0.000 0.962 87 T HN 0.961 nan 8.240 nan 0.000 0.438 88 Y N 1.189 121.369 120.300 -0.199 0.000 2.364 88 Y HA 0.605 5.110 4.550 -0.075 0.000 0.340 88 Y C 0.628 176.401 175.900 -0.211 0.000 0.975 88 Y CA -1.227 56.745 58.100 -0.213 0.000 1.089 88 Y CB 1.860 40.230 38.460 -0.150 0.000 1.192 88 Y HN 0.645 nan 8.280 nan 0.000 0.454 89 R N 3.014 123.319 120.500 -0.325 0.000 2.312 89 R HA 0.456 4.752 4.340 -0.074 0.000 0.311 89 R C -1.062 175.154 176.300 -0.139 0.000 1.004 89 R CA -1.022 54.871 56.100 -0.344 0.000 0.902 89 R CB 0.729 30.551 30.300 -0.796 0.000 1.073 89 R HN 0.714 nan 8.270 nan 0.000 0.457 90 L N 5.754 126.970 121.223 -0.011 0.000 2.462 90 L HA 0.104 4.399 4.340 -0.074 0.000 0.272 90 L C 0.400 177.234 176.870 -0.060 0.000 1.166 90 L CA 0.859 55.557 54.840 -0.236 0.000 0.880 90 L CB 0.701 42.477 42.059 -0.472 0.000 1.142 90 L HN 0.873 nan 8.230 nan 0.000 0.473 91 I N 2.465 123.070 120.570 0.058 0.000 3.718 91 I HA 0.187 4.312 4.170 -0.074 0.000 0.297 91 I C -0.357 175.893 176.117 0.222 0.000 1.220 91 I CA 0.019 61.464 61.300 0.241 0.000 1.381 91 I CB 0.294 38.522 38.000 0.380 0.000 1.238 91 I HN 0.889 nan 8.210 nan 0.000 0.448 92 Q N 0.465 120.360 119.800 0.157 0.000 2.578 92 Q HA 0.381 4.677 4.340 -0.074 0.000 0.284 92 Q C -1.233 174.889 176.000 0.202 0.000 0.960 92 Q CA -0.812 55.115 55.803 0.207 0.000 0.809 92 Q CB 1.301 30.096 28.738 0.096 0.000 1.462 92 Q HN 0.166 nan 8.270 nan 0.000 0.392 93 F N -1.016 119.050 119.950 0.192 0.000 2.593 93 F HA 0.935 5.422 4.527 -0.068 0.000 0.320 93 F C -0.629 175.168 175.800 -0.005 0.000 1.060 93 F CA -0.608 57.400 58.000 0.013 0.000 0.940 93 F CB 1.882 40.843 39.000 -0.066 0.000 1.268 93 F HN 0.868 nan 8.300 nan 0.000 0.475 94 H N -0.777 118.357 119.070 0.105 0.000 2.933 94 H HA 0.609 5.124 4.556 -0.068 0.000 0.310 94 H C -2.267 172.852 175.328 -0.349 0.000 1.351 94 H CA -1.172 54.786 56.048 -0.151 0.000 1.137 94 H CB 1.589 31.270 29.762 -0.135 0.000 1.853 94 H HN 0.659 nan 8.280 nan 0.000 0.539 95 F N -0.223 119.651 119.950 -0.128 0.000 2.611 95 F HA 0.486 4.964 4.527 -0.081 0.000 0.324 95 F C 0.194 176.029 175.800 0.059 0.000 1.061 95 F CA -0.681 57.344 58.000 0.042 0.000 0.954 95 F CB 1.847 40.943 39.000 0.160 0.000 1.301 95 F HN 0.406 nan 8.300 nan 0.000 0.482 96 H N 0.018 119.411 119.070 0.538 0.000 2.600 96 H HA 0.388 4.903 4.556 -0.068 0.000 0.357 96 H C -1.433 174.232 175.328 0.562 0.000 1.106 96 H CA -0.896 55.370 56.048 0.363 0.000 1.193 96 H CB 2.150 32.073 29.762 0.268 0.000 1.594 96 H HN 0.823 nan 8.280 nan 0.000 0.526 97 W N 1.345 122.883 121.300 0.396 0.000 3.018 97 W HA 0.672 5.277 4.660 -0.091 0.000 0.352 97 W C -0.858 175.865 176.519 0.341 0.000 1.230 97 W CA -1.348 56.196 57.345 0.332 0.000 1.162 97 W CB 0.501 30.186 29.460 0.375 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.213 108.875 108.800 0.480 0.000 2.552 98 G HA2 0.417 4.332 3.960 -0.074 0.000 0.324 98 G HA3 0.417 4.332 3.960 -0.074 0.000 0.324 98 G C 0.307 175.433 174.900 0.376 0.000 1.217 98 G CA -0.403 44.924 45.100 0.377 0.000 0.989 98 G HN 0.936 nan 8.290 nan 0.000 0.490 99 S N -1.364 114.515 115.700 0.299 0.000 2.496 99 S HA 0.242 4.667 4.470 -0.074 0.000 0.224 99 S C 0.634 175.342 174.600 0.179 0.000 0.996 99 S CA 0.229 58.567 58.200 0.231 0.000 0.927 99 S CB -0.367 62.948 63.200 0.192 0.000 0.774 99 S HN 0.330 nan 8.310 nan 0.000 0.524 100 L N 0.245 121.568 121.223 0.166 0.000 2.415 100 L HA 0.487 4.782 4.340 -0.074 0.000 0.256 100 L C -0.154 176.770 176.870 0.091 0.000 1.010 100 L CA -0.913 53.993 54.840 0.109 0.000 0.826 100 L CB 1.433 43.545 42.059 0.089 0.000 1.405 100 L HN -0.234 nan 8.230 nan 0.000 0.410 101 D N 1.123 121.556 120.400 0.055 0.000 2.218 101 D HA -0.089 4.507 4.640 -0.074 0.000 0.204 101 D C 1.785 178.090 176.300 0.009 0.000 0.976 101 D CA 1.442 55.464 54.000 0.036 0.000 0.853 101 D CB 0.056 40.866 40.800 0.016 0.000 0.939 101 D HN 0.816 nan 8.370 nan 0.000 0.481 102 G N -0.131 108.668 108.800 -0.002 0.000 2.848 102 G HA2 -0.044 3.871 3.960 -0.074 0.000 0.208 102 G HA3 -0.044 3.871 3.960 -0.074 0.000 0.208 102 G C 0.445 175.296 174.900 -0.082 0.000 1.152 102 G CA 0.127 45.201 45.100 -0.043 0.000 0.789 102 G HN 0.388 nan 8.290 nan 0.000 0.531 103 Q N -3.700 116.053 119.800 -0.078 0.000 2.630 103 Q HA 0.587 4.882 4.340 -0.074 0.000 0.295 103 Q C 0.089 175.931 176.000 -0.263 0.000 0.944 103 Q CA -0.496 55.162 55.803 -0.242 0.000 0.766 103 Q CB 1.358 29.993 28.738 -0.171 0.000 1.471 103 Q HN 0.401 nan 8.270 nan 0.000 0.416 104 G N 0.495 108.862 108.800 -0.721 0.000 3.211 104 G HA2 -0.164 3.751 3.960 -0.074 0.000 0.202 104 G HA3 -0.164 3.751 3.960 -0.074 0.000 0.202 104 G C 0.072 174.791 174.900 -0.301 0.000 1.035 104 G CA 0.077 44.909 45.100 -0.447 0.000 0.846 104 G HN 1.164 nan 8.290 nan 0.000 0.464 105 S N 0.524 116.109 115.700 -0.191 0.000 2.593 105 S HA 0.593 5.018 4.470 -0.074 0.000 0.269 105 S C 0.853 175.448 174.600 -0.008 0.000 1.334 105 S CA 0.636 58.892 58.200 0.094 0.000 1.015 105 S CB 2.029 65.447 63.200 0.362 0.000 0.912 105 S HN 0.385 nan 8.310 nan 0.000 0.541 106 E N 0.762 121.053 120.200 0.153 0.000 2.065 106 E HA 0.033 4.338 4.350 -0.074 0.000 0.191 106 E C -0.095 176.491 176.600 -0.024 0.000 0.960 106 E CA 0.423 56.866 56.400 0.072 0.000 0.824 106 E CB -0.259 29.416 29.700 -0.041 0.000 0.793 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.878 120.056 119.070 0.179 0.000 2.771 107 H HA 0.090 4.601 4.556 -0.074 0.000 0.364 107 H C 0.170 175.651 175.328 0.254 0.000 1.133 107 H CA 0.595 56.763 56.048 0.200 0.000 1.423 107 H CB 0.759 30.683 29.762 0.269 0.000 1.425 107 H HN 0.066 nan 8.280 nan 0.000 0.606 108 T N -1.064 113.605 114.554 0.192 0.000 2.916 108 T HA 0.640 4.946 4.350 -0.074 0.000 0.292 108 T C -0.821 173.855 174.700 -0.041 0.000 1.064 108 T CA -1.022 61.091 62.100 0.023 0.000 1.011 108 T CB 1.317 70.153 68.868 -0.053 0.000 1.152 108 T HN 0.279 nan 8.240 nan 0.000 0.510 109 V N 2.152 121.985 119.914 -0.136 0.000 2.409 109 V HA 0.348 4.423 4.120 -0.074 0.000 0.290 109 V C -0.658 175.349 176.094 -0.145 0.000 1.017 109 V CA -0.697 61.500 62.300 -0.173 0.000 0.841 109 V CB 0.884 32.640 31.823 -0.111 0.000 1.003 109 V HN 1.108 nan 8.190 nan 0.000 0.426 110 D N 4.952 125.269 120.400 -0.138 0.000 2.701 110 D HA -0.184 4.412 4.640 -0.074 0.000 0.235 110 D C 1.089 177.339 176.300 -0.083 0.000 1.155 110 D CA 0.985 54.934 54.000 -0.084 0.000 0.649 110 D CB -0.423 40.349 40.800 -0.046 0.000 1.050 110 D HN 0.803 nan 8.370 nan 0.000 0.425 111 K N -2.739 117.604 120.400 -0.095 0.000 3.547 111 K HA -0.266 4.010 4.320 -0.074 0.000 0.309 111 K C 0.585 177.109 176.600 -0.127 0.000 1.324 111 K CA 1.337 57.570 56.287 -0.091 0.000 0.988 111 K CB -1.403 31.058 32.500 -0.065 0.000 1.261 111 K HN 0.604 nan 8.250 nan 0.000 0.444 112 K N 2.555 122.853 120.400 -0.171 0.000 2.416 112 K HA 0.072 4.347 4.320 -0.074 0.000 0.283 112 K C -0.440 175.973 176.600 -0.311 0.000 1.037 112 K CA 0.331 56.459 56.287 -0.266 0.000 0.995 112 K CB 0.429 32.714 32.500 -0.357 0.000 0.938 112 K HN 0.001 nan 8.250 nan 0.000 0.475 113 K N 3.798 124.013 120.400 -0.308 0.000 2.183 113 K HA 0.173 4.448 4.320 -0.074 0.000 0.274 113 K C -0.833 175.562 176.600 -0.341 0.000 1.009 113 K CA -0.601 55.514 56.287 -0.285 0.000 0.888 113 K CB 0.849 33.171 32.500 -0.297 0.000 1.078 113 K HN 0.379 nan 8.250 nan 0.000 0.459 114 Y N 0.152 120.335 120.300 -0.195 0.000 2.334 114 Y HA 0.145 4.650 4.550 -0.075 0.000 0.325 114 Y C 1.505 177.385 175.900 -0.033 0.000 1.308 114 Y CA -0.080 57.964 58.100 -0.094 0.000 1.389 114 Y CB 0.918 39.366 38.460 -0.020 0.000 1.328 114 Y HN 0.739 nan 8.280 nan 0.000 0.532 115 A N 0.825 123.767 122.820 0.204 0.000 2.015 115 A HA 0.360 4.636 4.320 -0.074 0.000 0.219 115 A C 0.767 178.490 177.584 0.232 0.000 1.163 115 A CA 1.564 53.690 52.037 0.148 0.000 0.646 115 A CB -0.547 18.522 19.000 0.115 0.000 0.806 115 A HN 0.758 nan 8.150 nan 0.000 0.448 116 A N -1.710 121.299 122.820 0.314 0.000 2.566 116 A HA 0.651 4.927 4.320 -0.074 0.000 0.290 116 A C -1.050 176.798 177.584 0.440 0.000 1.071 116 A CA -0.215 52.077 52.037 0.425 0.000 0.658 116 A CB 0.686 19.981 19.000 0.491 0.000 1.285 116 A HN 0.225 nan 8.150 nan 0.000 0.427 117 E N 0.119 120.593 120.200 0.456 0.000 2.278 117 E HA 0.511 4.817 4.350 -0.074 0.000 0.272 117 E C -1.958 174.732 176.600 0.150 0.000 0.890 117 E CA -0.653 55.920 56.400 0.289 0.000 0.770 117 E CB 1.731 31.568 29.700 0.229 0.000 1.212 117 E HN 0.798 nan 8.360 nan 0.000 0.415 118 L N 4.551 125.788 121.223 0.024 0.000 2.312 118 L HA 0.416 4.712 4.340 -0.074 0.000 0.281 118 L C -1.424 175.349 176.870 -0.162 0.000 1.070 118 L CA -0.027 54.616 54.840 -0.330 0.000 0.805 118 L CB 0.949 42.806 42.059 -0.337 0.000 1.174 118 L HN 0.631 nan 8.230 nan 0.000 0.434 119 H N 5.543 124.428 119.070 -0.309 0.000 2.708 119 H HA 0.443 4.953 4.556 -0.076 0.000 0.320 119 H C -1.047 174.154 175.328 -0.211 0.000 0.991 119 H CA -0.846 55.090 56.048 -0.188 0.000 1.243 119 H CB 1.302 30.947 29.762 -0.195 0.000 1.446 119 H HN 0.499 nan 8.280 nan 0.000 0.502 120 L N 4.686 125.945 121.223 0.060 0.000 2.255 120 L HA 0.254 4.550 4.340 -0.074 0.000 0.289 120 L C -0.388 176.454 176.870 -0.047 0.000 1.046 120 L CA -0.657 54.201 54.840 0.030 0.000 0.816 120 L CB 1.039 43.173 42.059 0.125 0.000 1.197 120 L HN 0.353 nan 8.230 nan 0.000 0.427 121 V N 2.916 122.762 119.914 -0.114 0.000 2.407 121 V HA 0.374 4.449 4.120 -0.074 0.000 0.278 121 V C -0.513 175.497 176.094 -0.141 0.000 1.037 121 V CA -0.640 61.659 62.300 -0.002 0.000 0.900 121 V CB 0.923 32.861 31.823 0.192 0.000 0.983 121 V HN 0.639 nan 8.190 nan 0.000 0.459 122 H N 3.384 122.553 119.070 0.165 0.000 2.717 122 H HA 0.614 5.128 4.556 -0.072 0.000 0.366 122 H C -0.782 174.756 175.328 0.350 0.000 1.132 122 H CA -0.688 55.475 56.048 0.191 0.000 1.180 122 H CB 1.524 31.338 29.762 0.087 0.000 1.678 122 H HN 0.788 nan 8.280 nan 0.000 0.537 123 W N 1.333 122.846 121.300 0.354 0.000 2.689 123 W HA 0.444 5.060 4.660 -0.075 0.000 0.340 123 W C -0.652 175.881 176.519 0.024 0.000 1.060 123 W CA -0.915 56.553 57.345 0.205 0.000 1.218 123 W CB 0.897 30.439 29.460 0.137 0.000 1.410 123 W HN 0.451 nan 8.180 nan 0.000 0.528 124 N N 3.056 121.745 118.700 -0.019 0.000 2.438 124 N HA 0.003 4.698 4.740 -0.074 0.000 0.267 124 N C 0.560 175.956 175.510 -0.190 0.000 1.222 124 N CA 0.520 53.210 53.050 -0.600 0.000 0.930 124 N CB 0.886 39.044 38.487 -0.547 0.000 1.083 124 N HN 0.530 nan 8.380 nan 0.000 0.476 128 Y N 1.655 121.993 120.300 0.064 0.000 2.458 128 Y HA 0.365 4.870 4.550 -0.074 0.000 0.256 128 Y C 1.790 177.737 175.900 0.079 0.000 1.159 128 Y CA 0.517 58.650 58.100 0.055 0.000 1.261 128 Y CB 1.111 39.581 38.460 0.017 0.000 1.119 128 Y HN 0.466 nan 8.280 nan 0.000 0.524 129 G N 0.617 109.593 108.800 0.294 0.000 2.550 129 G HA2 -0.344 3.571 3.960 -0.074 0.000 0.233 129 G HA3 -0.344 3.571 3.960 -0.074 0.000 0.233 129 G C -0.018 174.912 174.900 0.049 0.000 1.170 129 G CA 0.752 45.984 45.100 0.220 0.000 0.693 129 G HN 0.495 nan 8.290 nan 0.000 0.512 130 D N -1.909 118.352 120.400 -0.232 0.000 2.615 130 D HA 0.564 5.159 4.640 -0.074 0.000 0.267 130 D C 0.563 176.390 176.300 -0.789 0.000 1.236 130 D CA -0.397 53.133 54.000 -0.783 0.000 0.839 130 D CB -0.081 40.490 40.800 -0.381 0.000 1.380 130 D HN 0.198 nan 8.370 nan 0.000 0.433 131 F N 0.887 120.169 119.950 -1.114 0.000 2.095 131 F HA 0.079 4.566 4.527 -0.067 0.000 0.298 131 F C 2.235 177.866 175.800 -0.281 0.000 1.104 131 F CA 2.570 60.175 58.000 -0.657 0.000 1.232 131 F CB -0.415 38.257 39.000 -0.547 0.000 0.987 131 F HN 0.535 nan 8.300 nan 0.000 0.475 132 G N 0.110 108.900 108.800 -0.017 0.000 2.450 132 G HA2 -0.230 3.685 3.960 -0.074 0.000 0.220 132 G HA3 -0.230 3.685 3.960 -0.074 0.000 0.220 132 G C 1.791 176.624 174.900 -0.111 0.000 1.130 132 G CA 0.681 45.775 45.100 -0.009 0.000 0.760 132 G HN 0.180 nan 8.290 nan 0.000 0.557 133 K N 0.685 121.002 120.400 -0.139 0.000 2.116 133 K HA 0.198 4.473 4.320 -0.074 0.000 0.203 133 K C 2.911 179.373 176.600 -0.230 0.000 1.052 133 K CA 0.951 57.157 56.287 -0.136 0.000 0.952 133 K CB -0.629 31.837 32.500 -0.058 0.000 0.729 133 K HN 0.232 nan 8.250 nan 0.000 0.446 134 A N 1.596 124.288 122.820 -0.213 0.000 1.908 134 A HA -0.146 4.129 4.320 -0.074 0.000 0.218 134 A C 2.242 179.627 177.584 -0.332 0.000 1.181 134 A CA 2.112 54.020 52.037 -0.216 0.000 0.627 134 A CB -0.917 18.057 19.000 -0.043 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.445 135 V N -2.392 117.278 119.914 -0.406 0.000 3.026 135 V HA -0.187 3.889 4.120 -0.074 0.000 0.265 135 V C 1.525 177.498 176.094 -0.202 0.000 1.121 135 V CA 1.986 64.098 62.300 -0.315 0.000 1.142 135 V CB -1.118 30.538 31.823 -0.277 0.000 0.730 135 V HN 0.646 nan 8.190 nan 0.000 0.503 136 Q N 0.056 119.722 119.800 -0.224 0.000 2.320 136 Q HA 0.219 4.515 4.340 -0.074 0.000 0.201 136 Q C -0.006 175.861 176.000 -0.221 0.000 0.910 136 Q CA 0.128 55.821 55.803 -0.182 0.000 0.946 136 Q CB 0.275 28.915 28.738 -0.163 0.000 1.062 136 Q HN 0.664 nan 8.270 nan 0.000 0.503 137 Q N 0.144 119.770 119.800 -0.290 0.000 2.365 137 Q HA 0.221 4.517 4.340 -0.074 0.000 0.269 137 Q C -2.009 173.909 176.000 -0.137 0.000 1.061 137 Q CA -2.114 53.507 55.803 -0.305 0.000 0.816 137 Q CB 1.656 29.960 28.738 -0.723 0.000 1.325 137 Q HN -0.103 nan 8.270 nan 0.000 0.446 138 P HA -0.128 nan 4.420 nan 0.000 0.222 138 P C 0.171 177.495 177.300 0.039 0.000 1.147 138 P CA 1.279 64.379 63.100 -0.000 0.000 0.790 138 P CB 0.333 32.044 31.700 0.019 0.000 0.780 139 D N -1.387 119.068 120.400 0.092 0.000 2.643 139 D HA 0.156 4.752 4.640 -0.074 0.000 0.244 139 D C 1.509 177.985 176.300 0.294 0.000 1.257 139 D CA -0.541 53.570 54.000 0.184 0.000 0.831 139 D CB -0.878 40.047 40.800 0.207 0.000 1.043 139 D HN 0.016 nan 8.370 nan 0.000 0.488 140 G N 0.110 109.008 108.800 0.163 0.000 2.430 140 G HA2 0.144 4.059 3.960 -0.074 0.000 0.216 140 G HA3 0.144 4.059 3.960 -0.074 0.000 0.216 140 G C 0.614 175.657 174.900 0.239 0.000 1.146 140 G CA 0.207 45.407 45.100 0.166 0.000 0.793 140 G HN 0.290 nan 8.290 nan 0.000 0.537 141 L N -0.142 121.195 121.223 0.189 0.000 2.354 141 L HA 0.742 5.038 4.340 -0.074 0.000 0.264 141 L C -0.694 176.187 176.870 0.018 0.000 1.008 141 L CA -1.146 53.800 54.840 0.177 0.000 0.819 141 L CB 2.444 44.495 42.059 -0.014 0.000 1.339 141 L HN 0.032 nan 8.230 nan 0.000 0.420 142 A N 2.049 124.808 122.820 -0.102 0.000 2.335 142 A HA 0.738 5.014 4.320 -0.074 0.000 0.304 142 A C -1.013 176.406 177.584 -0.275 0.000 1.118 142 A CA -0.447 51.314 52.037 -0.459 0.000 0.757 142 A CB 1.482 19.909 19.000 -0.956 0.000 1.188 142 A HN 0.347 nan 8.150 nan 0.000 0.460 143 V N 3.378 122.969 119.914 -0.537 0.000 2.417 143 V HA 0.388 4.464 4.120 -0.074 0.000 0.291 143 V C -0.505 175.386 176.094 -0.338 0.000 1.024 143 V CA -0.550 61.444 62.300 -0.509 0.000 0.861 143 V CB 1.365 32.516 31.823 -1.121 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 5.212 126.404 121.223 -0.053 0.000 2.257 144 L HA 0.799 5.095 4.340 -0.074 0.000 0.290 144 L C 0.537 177.481 176.870 0.123 0.000 1.044 144 L CA 0.341 55.187 54.840 0.010 0.000 0.810 144 L CB 0.760 42.845 42.059 0.044 0.000 1.193 144 L HN 0.707 nan 8.230 nan 0.000 0.425 145 G N 6.358 115.260 108.800 0.171 0.000 2.372 145 G HA2 0.653 4.568 3.960 -0.074 0.000 0.323 145 G HA3 0.653 4.568 3.960 -0.074 0.000 0.323 145 G C -0.962 173.897 174.900 -0.068 0.000 1.152 145 G CA -0.428 44.807 45.100 0.224 0.000 0.906 145 G HN 0.597 nan 8.290 nan 0.000 0.460 146 I N 1.665 122.167 120.570 -0.113 0.000 2.512 146 I HA 0.281 4.407 4.170 -0.074 0.000 0.287 146 I C -0.872 175.147 176.117 -0.164 0.000 1.069 146 I CA -0.638 60.564 61.300 -0.163 0.000 1.056 146 I CB 2.101 40.080 38.000 -0.036 0.000 1.229 146 I HN 0.249 nan 8.210 nan 0.000 0.429 147 F N 5.917 125.828 119.950 -0.065 0.000 2.418 147 F HA 0.377 4.859 4.527 -0.075 0.000 0.341 147 F C -0.017 175.717 175.800 -0.110 0.000 1.120 147 F CA -0.317 57.552 58.000 -0.217 0.000 1.232 147 F CB 0.595 39.067 39.000 -0.880 0.000 1.175 147 F HN 0.143 nan 8.300 nan 0.000 0.569 148 L N 3.237 124.605 121.223 0.242 0.000 2.341 148 L HA 0.445 4.741 4.340 -0.074 0.000 0.278 148 L C -0.276 176.752 176.870 0.263 0.000 1.005 148 L CA -0.770 54.201 54.840 0.218 0.000 0.818 148 L CB 1.663 43.862 42.059 0.232 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.755 122.289 120.400 0.223 0.000 2.281 149 K HA 0.826 5.101 4.320 -0.074 0.000 0.242 149 K C -1.174 175.484 176.600 0.097 0.000 0.971 149 K CA -0.930 55.485 56.287 0.212 0.000 0.834 149 K CB 1.998 34.645 32.500 0.246 0.000 1.181 149 K HN 0.163 nan 8.250 nan 0.000 0.435 150 V N 1.494 121.444 119.914 0.059 0.000 2.432 150 V HA 0.517 4.592 4.120 -0.074 0.000 0.275 150 V C 0.451 176.554 176.094 0.013 0.000 1.043 150 V CA 0.563 62.871 62.300 0.013 0.000 0.925 150 V CB 0.407 32.227 31.823 -0.004 0.000 0.985 150 V HN 1.117 nan 8.190 nan 0.000 0.466 151 G N 3.525 112.327 108.800 0.004 0.000 3.074 151 G HA2 0.179 4.094 3.960 -0.074 0.000 0.127 151 G HA3 0.179 4.094 3.960 -0.074 0.000 0.127 151 G C -0.202 174.697 174.900 -0.002 0.000 1.216 151 G CA -0.089 45.014 45.100 0.005 0.000 1.390 151 G HN 0.543 nan 8.290 nan 0.000 0.676 152 S N 1.016 116.719 115.700 0.005 0.000 2.579 152 S HA 0.558 4.983 4.470 -0.074 0.000 0.275 152 S C 0.724 175.323 174.600 -0.002 0.000 1.345 152 S CA 0.214 58.415 58.200 0.002 0.000 1.031 152 S CB 1.219 64.424 63.200 0.009 0.000 0.892 152 S HN 1.223 nan 8.310 nan 0.000 0.529 153 A N 1.870 124.687 122.820 -0.005 0.000 2.445 153 A HA 0.350 4.626 4.320 -0.074 0.000 0.242 153 A C 0.240 177.830 177.584 0.011 0.000 1.075 153 A CA -0.147 51.886 52.037 -0.008 0.000 0.777 153 A CB 0.012 19.007 19.000 -0.008 0.000 1.013 153 A HN 0.613 nan 8.150 nan 0.000 0.493 154 K N 2.627 123.038 120.400 0.019 0.000 2.266 154 K HA 0.422 4.697 4.320 -0.074 0.000 0.274 154 K C -2.208 174.431 176.600 0.065 0.000 1.090 154 K CA -2.090 54.227 56.287 0.049 0.000 0.925 154 K CB 0.941 33.484 32.500 0.072 0.000 1.225 154 K HN 0.303 nan 8.250 nan 0.000 0.458 155 P HA -0.118 nan 4.420 nan 0.000 0.218 155 P C 0.886 178.249 177.300 0.104 0.000 1.148 155 P CA 1.040 64.179 63.100 0.065 0.000 0.822 155 P CB 0.300 32.027 31.700 0.045 0.000 0.784 156 G N -0.724 108.144 108.800 0.114 0.000 2.559 156 G HA2 -0.178 3.738 3.960 -0.074 0.000 0.216 156 G HA3 -0.178 3.738 3.960 -0.074 0.000 0.216 156 G C 1.268 176.368 174.900 0.333 0.000 1.126 156 G CA 0.174 45.368 45.100 0.156 0.000 0.778 156 G HN 0.247 nan 8.290 nan 0.000 0.543 157 L N -0.323 121.074 121.223 0.290 0.000 2.477 157 L HA 0.314 4.610 4.340 -0.074 0.000 0.220 157 L C 2.456 179.489 176.870 0.271 0.000 1.106 157 L CA 0.962 56.004 54.840 0.337 0.000 0.851 157 L CB 0.092 42.281 42.059 0.217 0.000 0.994 157 L HN 0.179 nan 8.230 nan 0.000 0.462 158 Q N 0.120 120.044 119.800 0.207 0.000 2.170 158 Q HA -0.206 4.090 4.340 -0.074 0.000 0.203 158 Q C 2.100 178.206 176.000 0.177 0.000 0.976 158 Q CA 1.728 57.615 55.803 0.141 0.000 0.858 158 Q CB -0.066 28.729 28.738 0.095 0.000 0.907 158 Q HN 0.419 nan 8.270 nan 0.000 0.433 159 K N -0.943 119.630 120.400 0.288 0.000 2.103 159 K HA -0.113 4.163 4.320 -0.074 0.000 0.207 159 K C 1.889 178.700 176.600 0.352 0.000 1.048 159 K CA 1.391 57.880 56.287 0.336 0.000 0.930 159 K CB -0.036 32.737 32.500 0.455 0.000 0.716 159 K HN 0.110 nan 8.250 nan 0.000 0.444 160 V N 0.717 120.790 119.914 0.265 0.000 2.307 160 V HA -0.205 3.870 4.120 -0.074 0.000 0.245 160 V C 2.266 178.265 176.094 -0.158 0.000 1.045 160 V CA 1.378 63.643 62.300 -0.058 0.000 1.024 160 V CB -0.280 31.548 31.823 0.008 0.000 0.651 160 V HN 0.060 nan 8.190 nan 0.000 0.449 161 V N 0.277 120.179 119.914 -0.021 0.000 2.332 161 V HA -0.268 3.808 4.120 -0.074 0.000 0.248 161 V C 2.216 178.256 176.094 -0.090 0.000 1.055 161 V CA 2.219 64.487 62.300 -0.054 0.000 1.038 161 V CB -0.659 31.156 31.823 -0.013 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.740 119.642 120.400 -0.029 0.000 2.269 162 D HA -0.073 4.523 4.640 -0.074 0.000 0.208 162 D C 1.919 178.190 176.300 -0.048 0.000 0.963 162 D CA 0.858 54.845 54.000 -0.021 0.000 0.864 162 D CB 0.176 40.993 40.800 0.029 0.000 0.936 162 D HN 0.347 nan 8.370 nan 0.000 0.505 163 V N 0.672 120.536 119.914 -0.084 0.000 3.406 163 V HA -0.020 4.056 4.120 -0.074 0.000 0.263 163 V C 2.094 178.052 176.094 -0.228 0.000 1.172 163 V CA 0.398 62.625 62.300 -0.122 0.000 1.140 163 V CB -0.168 31.589 31.823 -0.111 0.000 0.784 163 V HN 0.145 nan 8.190 nan 0.000 0.467 164 L N 0.864 121.911 121.223 -0.294 0.000 2.131 164 L HA -0.157 4.139 4.340 -0.074 0.000 0.210 164 L C 2.459 179.207 176.870 -0.204 0.000 1.092 164 L CA 2.033 56.667 54.840 -0.344 0.000 0.759 164 L CB -0.856 40.965 42.059 -0.397 0.000 0.903 164 L HN 0.546 nan 8.230 nan 0.000 0.435 165 D N -0.294 120.022 120.400 -0.139 0.000 2.263 165 D HA -0.192 4.404 4.640 -0.074 0.000 0.208 165 D C 1.938 178.188 176.300 -0.083 0.000 0.971 165 D CA 1.503 55.448 54.000 -0.092 0.000 0.867 165 D CB -0.032 40.729 40.800 -0.064 0.000 0.929 165 D HN 0.405 nan 8.370 nan 0.000 0.492 166 S N 0.487 116.129 115.700 -0.096 0.000 2.558 166 S HA 0.020 4.445 4.470 -0.074 0.000 0.217 166 S C 1.641 176.189 174.600 -0.087 0.000 0.975 166 S CA -0.189 57.965 58.200 -0.077 0.000 0.912 166 S CB -0.723 62.438 63.200 -0.064 0.000 0.776 166 S HN 0.523 nan 8.310 nan 0.000 0.526 167 I N -2.061 118.439 120.570 -0.117 0.000 3.176 167 I HA 0.520 4.645 4.170 -0.074 0.000 0.339 167 I C 0.978 177.042 176.117 -0.089 0.000 1.505 167 I CA -0.781 60.455 61.300 -0.107 0.000 0.969 167 I CB 0.475 38.390 38.000 -0.141 0.000 1.636 167 I HN -0.048 nan 8.210 nan 0.000 0.523 168 K N 1.741 122.098 120.400 -0.071 0.000 2.063 168 K HA -0.063 4.212 4.320 -0.074 0.000 0.208 168 K C 0.725 177.306 176.600 -0.032 0.000 1.048 168 K CA 1.942 58.197 56.287 -0.053 0.000 0.928 168 K CB 0.074 32.549 32.500 -0.042 0.000 0.713 168 K HN 0.708 nan 8.250 nan 0.000 0.442 169 T N -1.467 113.069 114.554 -0.030 0.000 2.940 169 T HA 0.238 4.543 4.350 -0.074 0.000 0.288 169 T C -0.655 174.031 174.700 -0.023 0.000 1.033 169 T CA -1.123 60.965 62.100 -0.019 0.000 1.033 169 T CB 1.826 70.683 68.868 -0.019 0.000 1.079 169 T HN 0.067 nan 8.240 nan 0.000 0.496 170 K N 0.291 120.677 120.400 -0.023 0.000 2.530 170 K HA 0.247 4.522 4.320 -0.074 0.000 0.280 170 K C 1.397 177.965 176.600 -0.053 0.000 1.004 170 K CA 1.446 57.705 56.287 -0.047 0.000 1.071 170 K CB -0.637 31.817 32.500 -0.077 0.000 0.876 170 K HN 1.153 nan 8.250 nan 0.000 0.487 171 G N 3.181 111.949 108.800 -0.054 0.000 2.195 171 G HA2 -0.253 3.663 3.960 -0.074 0.000 0.246 171 G HA3 -0.253 3.663 3.960 -0.074 0.000 0.246 171 G C -0.264 174.610 174.900 -0.043 0.000 0.984 171 G CA 0.088 45.157 45.100 -0.051 0.000 0.633 171 G HN 0.604 nan 8.290 nan 0.000 0.525 172 K N 1.232 121.608 120.400 -0.041 0.000 2.218 172 K HA 0.550 4.825 4.320 -0.074 0.000 0.276 172 K C 0.378 176.949 176.600 -0.049 0.000 1.022 172 K CA 0.528 56.788 56.287 -0.043 0.000 0.946 172 K CB 1.309 33.781 32.500 -0.046 0.000 1.000 172 K HN 0.522 nan 8.250 nan 0.000 0.468 173 S N 0.270 115.941 115.700 -0.049 0.000 2.627 173 S HA 0.840 5.265 4.470 -0.074 0.000 0.283 173 S C -1.246 173.323 174.600 -0.052 0.000 1.127 173 S CA -0.992 57.175 58.200 -0.055 0.000 0.863 173 S CB 2.171 65.344 63.200 -0.045 0.000 1.121 173 S HN 0.649 nan 8.310 nan 0.000 0.479 174 A N 1.047 123.833 122.820 -0.056 0.000 2.549 174 A HA 0.670 4.945 4.320 -0.074 0.000 0.297 174 A C -1.339 176.252 177.584 0.013 0.000 1.061 174 A CA -0.848 51.172 52.037 -0.028 0.000 0.690 174 A CB 0.896 19.872 19.000 -0.040 0.000 1.287 174 A HN 0.803 nan 8.150 nan 0.000 0.402 175 D N 0.557 120.976 120.400 0.032 0.000 2.533 175 D HA 0.243 4.839 4.640 -0.074 0.000 0.236 175 D C -1.065 175.327 176.300 0.153 0.000 1.137 175 D CA 1.486 55.518 54.000 0.055 0.000 0.867 175 D CB 0.361 41.177 40.800 0.026 0.000 1.170 175 D HN 0.337 nan 8.370 nan 0.000 0.474 176 F N 1.840 121.739 119.950 -0.085 0.000 2.872 176 F HA 0.086 4.575 4.527 -0.063 0.000 0.363 176 F C -0.170 175.584 175.800 -0.077 0.000 1.357 176 F CA -0.576 57.369 58.000 -0.091 0.000 1.174 176 F CB 0.529 39.437 39.000 -0.153 0.000 1.860 176 F HN 0.108 nan 8.300 nan 0.000 0.615 177 T N -0.979 113.452 114.554 -0.204 0.000 2.934 177 T HA 0.332 4.637 4.350 -0.074 0.000 0.283 177 T C 0.531 175.107 174.700 -0.207 0.000 1.005 177 T CA -0.421 61.580 62.100 -0.164 0.000 1.041 177 T CB 1.426 70.245 68.868 -0.082 0.000 1.042 177 T HN 0.453 nan 8.240 nan 0.000 0.505 178 N N -0.759 117.876 118.700 -0.108 0.000 2.741 178 N HA -0.179 4.517 4.740 -0.074 0.000 0.251 178 N C -0.759 174.716 175.510 -0.059 0.000 1.112 178 N CA 0.440 53.451 53.050 -0.065 0.000 0.750 178 N CB -1.525 36.922 38.487 -0.065 0.000 1.119 178 N HN 0.748 nan 8.380 nan 0.000 0.561 179 F N 2.185 122.008 119.950 -0.211 0.000 2.410 179 F HA 0.277 4.764 4.527 -0.066 0.000 0.348 179 F C 0.474 176.353 175.800 0.132 0.000 1.106 179 F CA -0.653 57.286 58.000 -0.102 0.000 1.163 179 F CB 0.714 39.626 39.000 -0.146 0.000 1.129 179 F HN -0.126 nan 8.300 nan 0.000 0.516 180 D N 8.621 128.603 120.400 -0.696 0.000 2.412 180 D HA 0.258 4.854 4.640 -0.074 0.000 0.224 180 D C -1.836 174.186 176.300 -0.465 0.000 1.093 180 D CA -2.413 51.367 54.000 -0.366 0.000 0.850 180 D CB 1.562 42.217 40.800 -0.241 0.000 1.046 180 D HN 0.306 nan 8.370 nan 0.000 0.507 181 P HA -0.007 nan 4.420 nan 0.000 0.237 181 P C 1.002 178.376 177.300 0.123 0.000 1.178 181 P CA 0.189 63.364 63.100 0.124 0.000 0.766 181 P CB 0.418 32.191 31.700 0.122 0.000 0.876 182 R N -0.037 120.537 120.500 0.124 0.000 2.193 182 R HA -0.028 4.268 4.340 -0.074 0.000 0.229 182 R C 2.412 178.738 176.300 0.042 0.000 1.110 182 R CA 1.318 57.490 56.100 0.119 0.000 0.988 182 R CB -1.014 29.332 30.300 0.077 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.256 109.048 108.800 -0.013 0.000 2.776 183 G HA2 -0.103 3.812 3.960 -0.074 0.000 0.209 183 G HA3 -0.103 3.812 3.960 -0.074 0.000 0.209 183 G C 1.121 176.063 174.900 0.071 0.000 1.145 183 G CA 0.156 45.257 45.100 0.002 0.000 0.791 183 G HN 0.186 nan 8.290 nan 0.000 0.530 184 L N -0.031 121.245 121.223 0.088 0.000 2.693 184 L HA 0.395 4.691 4.340 -0.074 0.000 0.235 184 L C 0.338 177.249 176.870 0.068 0.000 1.127 184 L CA -0.200 54.703 54.840 0.105 0.000 0.914 184 L CB 0.210 42.312 42.059 0.073 0.000 1.193 184 L HN 0.053 nan 8.230 nan 0.000 0.502 185 L N 1.669 122.924 121.223 0.053 0.000 2.334 185 L HA 0.372 4.668 4.340 -0.074 0.000 0.277 185 L C -1.816 175.064 176.870 0.017 0.000 1.075 185 L CA -1.794 53.063 54.840 0.027 0.000 0.804 185 L CB 0.664 42.727 42.059 0.007 0.000 1.174 185 L HN -0.139 nan 8.230 nan 0.000 0.438 186 P HA 0.042 nan 4.420 nan 0.000 0.277 186 P C 0.192 177.483 177.300 -0.015 0.000 1.276 186 P CA -0.445 62.656 63.100 0.001 0.000 0.788 186 P CB 0.893 32.591 31.700 -0.004 0.000 1.114 187 E N -0.089 120.099 120.200 -0.019 0.000 2.047 187 E HA -0.089 4.217 4.350 -0.074 0.000 0.191 187 E C 0.490 177.065 176.600 -0.042 0.000 0.987 187 E CA 0.669 57.052 56.400 -0.028 0.000 0.799 187 E CB -0.094 29.590 29.700 -0.026 0.000 0.752 187 E HN 0.350 nan 8.360 nan 0.000 0.449 188 S N -0.411 115.255 115.700 -0.056 0.000 2.554 188 S HA 0.276 4.702 4.470 -0.074 0.000 0.278 188 S C 0.441 175.001 174.600 -0.067 0.000 1.242 188 S CA -0.675 57.480 58.200 -0.075 0.000 1.051 188 S CB 1.045 64.173 63.200 -0.120 0.000 0.986 188 S HN 0.330 nan 8.310 nan 0.000 0.502 189 L N 2.860 124.055 121.223 -0.047 0.000 2.741 189 L HA 0.295 4.591 4.340 -0.074 0.000 0.237 189 L C -0.171 176.741 176.870 0.071 0.000 1.178 189 L CA -0.316 54.522 54.840 -0.003 0.000 0.973 189 L CB -0.117 41.940 42.059 -0.004 0.000 1.255 189 L HN 0.530 nan 8.230 nan 0.000 0.498 190 D N 1.408 121.773 120.400 -0.059 0.000 2.488 190 D HA 0.143 4.739 4.640 -0.074 0.000 0.238 190 D C -0.421 175.829 176.300 -0.082 0.000 1.138 190 D CA 0.861 54.779 54.000 -0.137 0.000 0.873 190 D CB 0.520 41.021 40.800 -0.499 0.000 1.183 190 D HN 0.151 nan 8.370 nan 0.000 0.458 191 Y N -1.233 119.041 120.300 -0.043 0.000 2.625 191 Y HA 0.606 5.112 4.550 -0.074 0.000 0.338 191 Y C -1.351 174.529 175.900 -0.035 0.000 1.123 191 Y CA -1.486 56.571 58.100 -0.072 0.000 1.046 191 Y CB 0.987 39.446 38.460 -0.001 0.000 1.299 191 Y HN 0.224 nan 8.280 nan 0.000 0.464 192 W N 0.988 122.538 121.300 0.418 0.000 2.578 192 W HA 0.638 5.253 4.660 -0.075 0.000 0.346 192 W C -0.620 176.147 176.519 0.414 0.000 1.075 192 W CA -0.715 56.815 57.345 0.309 0.000 1.233 192 W CB 2.256 31.869 29.460 0.255 0.000 1.358 192 W HN 0.720 nan 8.180 nan 0.000 0.574 193 T N 2.293 117.198 114.554 0.585 0.000 2.916 193 T HA 0.655 4.960 4.350 -0.074 0.000 0.305 193 T C -1.726 173.237 174.700 0.438 0.000 1.119 193 T CA -0.238 62.130 62.100 0.448 0.000 1.008 193 T CB 1.371 70.451 68.868 0.354 0.000 1.129 193 T HN 0.331 nan 8.240 nan 0.000 0.480 194 Y N 1.757 122.191 120.300 0.223 0.000 2.641 194 Y HA 0.746 5.251 4.550 -0.075 0.000 0.333 194 Y C -3.289 172.739 175.900 0.214 0.000 1.174 194 Y CA -2.458 55.752 58.100 0.183 0.000 1.057 194 Y CB 0.599 39.154 38.460 0.157 0.000 1.322 194 Y HN 0.407 nan 8.280 nan 0.000 0.457 195 P HA 0.521 nan 4.420 nan 0.000 0.286 195 P C -0.425 176.958 177.300 0.139 0.000 1.269 195 P CA 0.426 63.560 63.100 0.057 0.000 0.787 195 P CB 1.887 33.656 31.700 0.116 0.000 0.920 196 G N 1.603 110.478 108.800 0.125 0.000 2.896 196 G HA2 0.640 4.555 3.960 -0.074 0.000 0.247 196 G HA3 0.640 4.555 3.960 -0.074 0.000 0.247 196 G C -1.045 174.030 174.900 0.291 0.000 1.187 196 G CA -0.365 44.926 45.100 0.318 0.000 0.837 196 G HN 0.654 nan 8.290 nan 0.000 0.559 197 S N -1.347 114.603 115.700 0.416 0.000 2.697 197 S HA 0.708 5.134 4.470 -0.074 0.000 0.289 197 S C -0.448 174.379 174.600 0.378 0.000 1.149 197 S CA -0.769 57.600 58.200 0.281 0.000 0.850 197 S CB 1.111 64.422 63.200 0.186 0.000 1.151 197 S HN 0.663 nan 8.310 nan 0.000 0.491 198 L N 1.673 123.017 121.223 0.203 0.000 2.514 198 L HA 0.191 4.487 4.340 -0.074 0.000 0.280 198 L C 1.792 178.783 176.870 0.202 0.000 1.223 198 L CA 0.209 55.169 54.840 0.201 0.000 0.864 198 L CB 0.366 42.462 42.059 0.062 0.000 1.118 198 L HN 1.098 nan 8.230 nan 0.000 0.494 199 T N -3.241 111.476 114.554 0.271 0.000 3.086 199 T HA 0.064 4.369 4.350 -0.074 0.000 0.250 199 T C 0.591 175.387 174.700 0.159 0.000 1.074 199 T CA 0.140 62.375 62.100 0.225 0.000 0.988 199 T CB -0.230 68.781 68.868 0.238 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.889 113.614 114.554 -0.086 0.000 2.924 200 T HA 0.639 4.944 4.350 -0.074 0.000 0.291 200 T C -3.324 170.770 174.700 -1.010 0.000 1.045 200 T CA -2.550 59.145 62.100 -0.676 0.000 1.015 200 T CB 1.573 70.128 68.868 -0.522 0.000 1.103 200 T HN -0.226 nan 8.240 nan 0.000 0.496 201 P HA 0.105 nan 4.420 nan 0.000 0.264 201 P C -1.696 174.967 177.300 -1.062 0.000 1.179 201 P CA -0.884 61.089 63.100 -1.878 0.000 0.763 201 P CB 0.045 29.939 31.700 -3.010 0.000 0.806 202 P HA 0.094 nan 4.420 nan 0.000 0.255 202 P C 0.164 177.223 177.300 -0.402 0.000 1.301 202 P CA 0.196 62.892 63.100 -0.673 0.000 0.817 202 P CB -0.063 31.541 31.700 -0.160 0.000 1.259 203 L N -2.731 118.266 121.223 -0.376 0.000 3.843 203 L HA -0.209 4.087 4.340 -0.074 0.000 0.411 203 L C 0.297 177.142 176.870 -0.041 0.000 1.205 203 L CA 0.078 54.817 54.840 -0.168 0.000 0.945 203 L CB -2.296 39.681 42.059 -0.136 0.000 1.929 203 L HN 0.090 nan 8.230 nan 0.000 0.934 204 L N 0.660 121.859 121.223 -0.040 0.000 2.456 204 L HA 0.051 4.346 4.340 -0.074 0.000 0.272 204 L C 1.265 178.148 176.870 0.021 0.000 1.189 204 L CA 0.339 55.175 54.840 -0.007 0.000 0.846 204 L CB 0.280 42.325 42.059 -0.025 0.000 1.111 204 L HN 0.142 nan 8.230 nan 0.000 0.475 205 E N 2.353 122.568 120.200 0.026 0.000 2.122 205 E HA 0.077 4.383 4.350 -0.074 0.000 0.288 205 E C 0.108 176.721 176.600 0.022 0.000 1.260 205 E CA -0.218 56.210 56.400 0.047 0.000 1.344 205 E CB 0.083 29.816 29.700 0.055 0.000 1.337 205 E HN 0.717 nan 8.360 nan 0.000 0.484 206 C N -1.285 118.018 119.300 0.006 0.000 3.512 206 C HA 0.410 4.826 4.460 -0.074 0.000 0.276 206 C C 0.283 175.247 174.990 -0.044 0.000 1.592 206 C CA -0.646 58.353 59.018 -0.030 0.000 1.803 206 C CB -0.921 26.773 27.740 -0.077 0.000 2.996 206 C HN 0.128 nan 8.230 nan 0.000 0.590 207 V N 2.022 121.901 119.914 -0.058 0.000 2.495 207 V HA 0.468 4.543 4.120 -0.074 0.000 0.298 207 V C 0.109 176.062 176.094 -0.236 0.000 1.031 207 V CA 0.289 62.459 62.300 -0.217 0.000 0.871 207 V CB 1.787 33.358 31.823 -0.420 0.000 0.988 207 V HN 0.430 nan 8.190 nan 0.000 0.432 208 T N 4.596 118.975 114.554 -0.291 0.000 2.727 208 T HA 0.270 4.576 4.350 -0.074 0.000 0.298 208 T C -0.495 173.948 174.700 -0.428 0.000 0.942 208 T CA 0.025 61.956 62.100 -0.281 0.000 0.997 208 T CB 0.025 68.745 68.868 -0.247 0.000 0.917 208 T HN 0.563 nan 8.240 nan 0.000 0.487 209 W N 3.705 124.773 121.300 -0.387 0.000 2.316 209 W HA 0.550 5.163 4.660 -0.078 0.000 0.311 209 W C -0.010 176.367 176.519 -0.237 0.000 1.217 209 W CA -0.736 56.385 57.345 -0.373 0.000 1.199 209 W CB 0.556 29.631 29.460 -0.642 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.821 125.424 120.570 0.055 0.000 2.448 210 I HA 0.217 4.342 4.170 -0.074 0.000 0.281 210 I C -0.848 175.336 176.117 0.111 0.000 1.027 210 I CA -0.890 60.415 61.300 0.008 0.000 1.111 210 I CB 0.975 38.806 38.000 -0.281 0.000 1.236 210 I HN -0.091 nan 8.210 nan 0.000 0.452 211 V N 6.950 127.005 119.914 0.235 0.000 2.357 211 V HA 0.379 4.455 4.120 -0.074 0.000 0.284 211 V C 0.345 176.585 176.094 0.242 0.000 1.018 211 V CA -0.610 61.790 62.300 0.167 0.000 0.841 211 V CB 1.722 33.612 31.823 0.111 0.000 0.991 211 V HN 0.501 nan 8.190 nan 0.000 0.437 212 L N 4.292 125.559 121.223 0.074 0.000 2.426 212 L HA 0.262 4.558 4.340 -0.074 0.000 0.271 212 L C 1.653 178.573 176.870 0.082 0.000 1.169 212 L CA 0.014 54.883 54.840 0.048 0.000 0.836 212 L CB 0.558 42.611 42.059 -0.010 0.000 1.112 212 L HN 0.715 nan 8.230 nan 0.000 0.465 213 K N 2.285 122.598 120.400 -0.145 0.000 2.103 213 K HA -0.078 4.197 4.320 -0.074 0.000 0.204 213 K C 0.680 177.294 176.600 0.022 0.000 1.052 213 K CA 0.798 56.956 56.287 -0.214 0.000 0.945 213 K CB 0.247 32.249 32.500 -0.830 0.000 0.722 213 K HN 0.618 nan 8.250 nan 0.000 0.443 214 E N 2.563 122.732 120.200 -0.051 0.000 2.180 214 E HA 0.130 4.436 4.350 -0.074 0.000 0.283 214 E C -2.358 174.269 176.600 0.044 0.000 1.061 214 E CA -2.621 53.775 56.400 -0.008 0.000 0.861 214 E CB 0.907 30.575 29.700 -0.053 0.000 1.056 214 E HN 0.125 nan 8.360 nan 0.000 0.407 215 P HA 0.116 nan 4.420 nan 0.000 0.276 215 P C -0.163 177.173 177.300 0.059 0.000 1.244 215 P CA -0.221 62.906 63.100 0.045 0.000 0.801 215 P CB 0.683 32.384 31.700 0.002 0.000 1.006 216 I N -2.162 118.451 120.570 0.071 0.000 2.577 216 I HA 0.473 4.599 4.170 -0.074 0.000 0.300 216 I C -0.140 176.028 176.117 0.084 0.000 0.990 216 I CA -0.589 60.755 61.300 0.075 0.000 1.283 216 I CB 1.233 39.285 38.000 0.086 0.000 1.411 216 I HN 0.058 nan 8.210 nan 0.000 0.515 217 S N 3.925 119.665 115.700 0.066 0.000 2.480 217 S HA 0.605 5.030 4.470 -0.074 0.000 0.286 217 S C -0.174 174.447 174.600 0.035 0.000 1.180 217 S CA -0.681 57.552 58.200 0.054 0.000 1.075 217 S CB 1.482 64.707 63.200 0.041 0.000 0.996 217 S HN 0.625 nan 8.310 nan 0.000 0.487 218 V N 1.228 121.148 119.914 0.010 0.000 3.046 218 V HA 0.899 4.975 4.120 -0.074 0.000 0.316 218 V C 0.074 176.131 176.094 -0.061 0.000 1.104 218 V CA -1.067 61.208 62.300 -0.042 0.000 1.006 218 V CB 1.664 33.421 31.823 -0.111 0.000 1.058 218 V HN 0.823 nan 8.190 nan 0.000 0.440 219 S N 1.029 116.679 115.700 -0.083 0.000 2.652 219 S HA 0.334 4.759 4.470 -0.074 0.000 0.270 219 S C 1.297 175.834 174.600 -0.104 0.000 1.243 219 S CA 0.378 58.534 58.200 -0.073 0.000 0.999 219 S CB 1.235 64.400 63.200 -0.057 0.000 0.973 219 S HN 1.284 nan 8.310 nan 0.000 0.544 220 S N 0.747 116.402 115.700 -0.074 0.000 2.374 220 S HA -0.176 4.249 4.470 -0.074 0.000 0.227 220 S C 1.625 176.165 174.600 -0.100 0.000 1.037 220 S CA 1.970 60.124 58.200 -0.077 0.000 1.024 220 S CB -0.879 62.294 63.200 -0.044 0.000 0.861 220 S HN 0.817 nan 8.310 nan 0.000 0.456 221 E N 0.970 121.117 120.200 -0.087 0.000 2.110 221 E HA -0.143 4.163 4.350 -0.074 0.000 0.193 221 E C 2.344 178.860 176.600 -0.140 0.000 0.988 221 E CA 1.305 57.651 56.400 -0.089 0.000 0.804 221 E CB -0.214 29.448 29.700 -0.062 0.000 0.745 221 E HN 0.615 nan 8.360 nan 0.000 0.458 222 Q N -0.097 119.593 119.800 -0.184 0.000 2.050 222 Q HA -0.111 4.185 4.340 -0.074 0.000 0.202 222 Q C 2.363 178.048 176.000 -0.526 0.000 0.980 222 Q CA 1.412 57.042 55.803 -0.288 0.000 0.840 222 Q CB -0.237 28.337 28.738 -0.275 0.000 0.898 222 Q HN 0.221 nan 8.270 nan 0.000 0.424 223 V N 0.784 120.369 119.914 -0.547 0.000 2.515 223 V HA -0.186 3.890 4.120 -0.074 0.000 0.250 223 V C 1.957 177.837 176.094 -0.356 0.000 1.058 223 V CA 1.153 63.038 62.300 -0.692 0.000 1.064 223 V CB -0.224 31.328 31.823 -0.451 0.000 0.675 223 V HN 0.332 nan 8.190 nan 0.000 0.461 224 L N -0.307 120.796 121.223 -0.199 0.000 2.079 224 L HA -0.215 4.080 4.340 -0.074 0.000 0.210 224 L C 2.615 179.445 176.870 -0.066 0.000 1.081 224 L CA 1.973 56.761 54.840 -0.087 0.000 0.752 224 L CB -0.504 41.520 42.059 -0.059 0.000 0.896 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 K N -0.995 119.343 120.400 -0.104 0.000 2.148 225 K HA -0.121 4.154 4.320 -0.074 0.000 0.204 225 K C 2.048 178.652 176.600 0.008 0.000 1.050 225 K CA 0.967 57.222 56.287 -0.054 0.000 0.942 225 K CB -0.132 32.327 32.500 -0.068 0.000 0.724 225 K HN 0.059 nan 8.250 nan 0.000 0.446 226 F N 1.672 121.401 119.950 -0.368 0.000 2.126 226 F HA -0.151 4.339 4.527 -0.061 0.000 0.299 226 F C 1.960 177.622 175.800 -0.231 0.000 1.096 226 F CA 1.283 58.923 58.000 -0.599 0.000 1.255 226 F CB -0.555 37.659 39.000 -1.309 0.000 0.997 226 F HN -0.048 nan 8.300 nan 0.000 0.479 227 R N 0.045 120.624 120.500 0.132 0.000 2.339 227 R HA -0.061 4.234 4.340 -0.074 0.000 0.199 227 R C 1.605 177.993 176.300 0.147 0.000 1.018 227 R CA 0.453 56.712 56.100 0.266 0.000 1.036 227 R CB -0.189 30.236 30.300 0.209 0.000 0.899 227 R HN 0.290 nan 8.270 nan 0.000 0.473 228 K N 0.233 120.680 120.400 0.078 0.000 2.379 228 K HA 0.135 4.410 4.320 -0.074 0.000 0.194 228 K C 0.405 177.018 176.600 0.021 0.000 1.031 228 K CA -0.008 56.300 56.287 0.035 0.000 1.037 228 K CB 0.323 32.825 32.500 0.003 0.000 0.824 228 K HN 0.060 nan 8.250 nan 0.000 0.516 229 L N 1.389 122.638 121.223 0.043 0.000 2.479 229 L HA -0.005 4.291 4.340 -0.074 0.000 0.270 229 L C 0.136 176.991 176.870 -0.026 0.000 1.236 229 L CA 0.272 55.127 54.840 0.024 0.000 0.823 229 L CB 0.216 42.338 42.059 0.105 0.000 1.098 229 L HN 0.147 nan 8.230 nan 0.000 0.500 230 N N -0.216 118.456 118.700 -0.047 0.000 2.284 230 N HA 0.251 4.947 4.740 -0.074 0.000 0.300 230 N C -0.028 175.446 175.510 -0.060 0.000 1.047 230 N CA -0.691 52.322 53.050 -0.062 0.000 0.821 230 N CB 1.567 40.050 38.487 -0.006 0.000 1.337 230 N HN 0.364 nan 8.380 nan 0.000 0.482 231 F N 0.576 120.543 119.950 0.028 0.000 2.259 231 F HA -0.058 4.402 4.527 -0.112 0.000 0.298 231 F C 1.625 177.388 175.800 -0.063 0.000 1.088 231 F CA 0.345 58.331 58.000 -0.022 0.000 1.358 231 F CB -0.280 38.718 39.000 -0.003 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.646 119.438 118.700 0.153 0.000 2.445 232 N HA 0.221 4.917 4.740 -0.074 0.000 0.264 232 N C 0.487 176.005 175.510 0.013 0.000 1.227 232 N CA 0.155 53.241 53.050 0.060 0.000 0.963 232 N CB 0.817 39.338 38.487 0.057 0.000 1.188 232 N HN 0.082 nan 8.380 nan 0.000 0.491 233 G N -0.689 108.102 108.800 -0.014 0.000 2.562 233 G HA2 0.096 4.012 3.960 -0.074 0.000 0.275 233 G HA3 0.096 4.012 3.960 -0.074 0.000 0.275 233 G C -0.337 174.554 174.900 -0.016 0.000 1.196 233 G CA -0.548 44.537 45.100 -0.025 0.000 0.908 233 G HN 0.754 nan 8.290 nan 0.000 0.524 234 E N -0.596 119.593 120.200 -0.019 0.000 2.502 234 E HA 0.278 4.583 4.350 -0.074 0.000 0.261 234 E C 1.372 177.964 176.600 -0.012 0.000 0.974 234 E CA 0.960 57.350 56.400 -0.015 0.000 0.936 234 E CB 0.011 29.699 29.700 -0.019 0.000 0.926 234 E HN 1.077 nan 8.360 nan 0.000 0.459 235 G N 3.362 112.157 108.800 -0.008 0.000 2.155 235 G HA2 -0.298 3.617 3.960 -0.074 0.000 0.257 235 G HA3 -0.298 3.617 3.960 -0.074 0.000 0.257 235 G C -0.133 174.765 174.900 -0.003 0.000 0.983 235 G CA 0.611 45.708 45.100 -0.006 0.000 0.676 235 G HN 0.597 nan 8.290 nan 0.000 0.528 236 E N 0.252 120.452 120.200 -0.000 0.000 2.232 236 E HA 0.482 4.787 4.350 -0.074 0.000 0.264 236 E C -2.454 174.154 176.600 0.014 0.000 0.973 236 E CA -2.216 54.187 56.400 0.005 0.000 0.849 236 E CB 1.113 30.814 29.700 0.002 0.000 1.198 236 E HN 0.083 nan 8.360 nan 0.000 0.407 237 P HA -0.056 nan 4.420 nan 0.000 0.265 237 P C -0.764 176.559 177.300 0.039 0.000 1.193 237 P CA 0.251 63.367 63.100 0.027 0.000 0.765 237 P CB 0.407 32.125 31.700 0.030 0.000 0.823 238 E N 2.518 122.742 120.200 0.040 0.000 2.324 238 E HA 0.027 4.332 4.350 -0.074 0.000 0.271 238 E C -0.595 176.049 176.600 0.072 0.000 1.028 238 E CA -0.038 56.390 56.400 0.047 0.000 0.890 238 E CB 0.310 30.031 29.700 0.035 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 4.874 125.134 120.200 0.099 0.000 2.186 239 E HA 0.217 4.523 4.350 -0.074 0.000 0.255 239 E C -0.620 176.052 176.600 0.120 0.000 0.881 239 E CA -0.444 56.055 56.400 0.165 0.000 0.752 239 E CB 1.234 31.093 29.700 0.265 0.000 1.176 239 E HN 0.482 nan 8.360 nan 0.000 0.421 240 L N 2.989 124.255 121.223 0.071 0.000 2.490 240 L HA 0.100 4.395 4.340 -0.074 0.000 0.274 240 L C 0.681 177.387 176.870 -0.273 0.000 1.201 240 L CA 0.349 55.173 54.840 -0.027 0.000 0.869 240 L CB 0.239 42.321 42.059 0.038 0.000 1.123 240 L HN 0.530 nan 8.230 nan 0.000 0.484 241 M N 6.110 125.416 119.600 -0.490 0.000 2.557 241 M HA 0.313 4.748 4.480 -0.074 0.000 0.328 241 M C -0.742 175.320 176.300 -0.397 0.000 1.423 241 M CA -0.289 54.350 55.300 -1.102 0.000 1.418 241 M CB -0.131 32.090 32.600 -0.630 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.894 120.613 119.914 -0.324 0.000 3.114 242 V HA 0.573 4.648 4.120 -0.074 0.000 0.308 242 V C -0.404 175.697 176.094 0.011 0.000 1.168 242 V CA -0.919 61.348 62.300 -0.054 0.000 1.015 242 V CB 1.980 33.895 31.823 0.155 0.000 1.050 242 V HN 0.737 nan 8.190 nan 0.000 0.433 243 D N 2.116 122.549 120.400 0.055 0.000 2.723 243 D HA -0.153 4.442 4.640 -0.074 0.000 0.236 243 D C 0.249 176.403 176.300 -0.244 0.000 1.138 243 D CA 1.376 55.452 54.000 0.127 0.000 0.676 243 D CB -0.942 39.930 40.800 0.121 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.338 118.805 118.700 -0.387 0.000 2.802 244 N HA 0.059 4.755 4.740 -0.074 0.000 0.288 244 N C -0.109 175.089 175.510 -0.520 0.000 1.268 244 N CA -0.575 51.817 53.050 -1.096 0.000 1.035 244 N CB -0.430 37.596 38.487 -0.769 0.000 1.353 244 N HN 0.420 nan 8.380 nan 0.000 0.522 245 W N -0.504 120.660 121.300 -0.227 0.000 2.761 245 W HA 0.544 5.158 4.660 -0.076 0.000 0.340 245 W C -0.439 176.211 176.519 0.219 0.000 1.072 245 W CA -1.122 56.278 57.345 0.092 0.000 1.215 245 W CB 0.683 30.185 29.460 0.071 0.000 1.420 245 W HN -0.124 nan 8.180 nan 0.000 0.519 246 R N 3.391 124.118 120.500 0.379 0.000 2.349 246 R HA 0.414 4.710 4.340 -0.074 0.000 0.299 246 R C -2.201 174.234 176.300 0.224 0.000 1.027 246 R CA -1.429 54.763 56.100 0.153 0.000 0.958 246 R CB 1.179 31.584 30.300 0.175 0.000 1.047 246 R HN 0.116 nan 8.270 nan 0.000 0.468 247 P HA 0.077 nan 4.420 nan 0.000 0.274 247 P C -1.060 176.283 177.300 0.071 0.000 1.246 247 P CA -0.340 62.891 63.100 0.218 0.000 0.795 247 P CB 0.599 32.352 31.700 0.088 0.000 1.006 248 A N 1.863 124.714 122.820 0.052 0.000 2.561 248 A HA 0.113 4.388 4.320 -0.074 0.000 0.234 248 A C 0.287 177.846 177.584 -0.042 0.000 1.055 248 A CA 0.370 52.388 52.037 -0.033 0.000 0.756 248 A CB -0.505 18.471 19.000 -0.040 0.000 0.986 248 A HN 0.415 nan 8.150 nan 0.000 0.505 249 Q N 0.884 120.647 119.800 -0.061 0.000 2.297 249 Q HA 0.474 4.770 4.340 -0.074 0.000 0.268 249 Q C -2.534 173.436 176.000 -0.050 0.000 1.045 249 Q CA -2.131 53.644 55.803 -0.046 0.000 0.861 249 Q CB 0.504 29.227 28.738 -0.025 0.000 1.344 249 Q HN 0.477 nan 8.270 nan 0.000 0.452 250 P HA -0.049 nan 4.420 nan 0.000 0.262 250 P C 0.533 177.813 177.300 -0.033 0.000 1.182 250 P CA -0.004 63.075 63.100 -0.035 0.000 0.761 250 P CB 0.444 32.130 31.700 -0.025 0.000 0.795 251 L N 4.144 125.337 121.223 -0.050 0.000 2.156 251 L HA -0.083 4.212 4.340 -0.074 0.000 0.208 251 L C 1.141 178.004 176.870 -0.013 0.000 1.095 251 L CA 1.509 56.316 54.840 -0.056 0.000 0.770 251 L CB -0.809 41.200 42.059 -0.083 0.000 0.914 251 L HN 0.420 nan 8.230 nan 0.000 0.439 252 K N -1.098 119.296 120.400 -0.009 0.000 1.939 252 K HA -0.364 3.912 4.320 -0.074 0.000 0.165 252 K C 0.380 176.988 176.600 0.013 0.000 1.508 252 K CA 1.673 57.964 56.287 0.006 0.000 0.525 252 K CB -1.285 31.226 32.500 0.017 0.000 0.615 252 K HN 0.302 nan 8.250 nan 0.000 0.888 253 N N 2.263 120.979 118.700 0.026 0.000 3.250 253 N HA 0.104 4.800 4.740 -0.074 0.000 0.307 253 N C -1.194 174.343 175.510 0.046 0.000 1.355 253 N CA 0.202 53.270 53.050 0.030 0.000 1.192 253 N CB 0.005 38.510 38.487 0.029 0.000 1.478 253 N HN 0.214 nan 8.380 nan 0.000 0.543 254 R N 0.148 120.675 120.500 0.046 0.000 2.744 254 R HA 0.386 4.682 4.340 -0.074 0.000 0.279 254 R C -0.699 175.634 176.300 0.055 0.000 0.977 254 R CA -0.768 55.376 56.100 0.073 0.000 0.906 254 R CB 2.017 32.386 30.300 0.116 0.000 1.197 254 R HN 0.300 nan 8.270 nan 0.000 0.463 255 Q N 1.920 121.768 119.800 0.079 0.000 2.312 255 Q HA 0.452 4.747 4.340 -0.074 0.000 0.263 255 Q C -0.593 175.473 176.000 0.111 0.000 0.995 255 Q CA -0.643 55.200 55.803 0.067 0.000 0.853 255 Q CB 2.478 31.251 28.738 0.058 0.000 1.300 255 Q HN 0.425 nan 8.270 nan 0.000 0.448 256 I N 2.538 123.155 120.570 0.079 0.000 2.331 256 I HA 0.285 4.411 4.170 -0.074 0.000 0.292 256 I C -0.137 176.071 176.117 0.152 0.000 0.998 256 I CA -0.395 60.986 61.300 0.136 0.000 1.267 256 I CB 0.892 38.905 38.000 0.021 0.000 1.386 256 I HN 0.287 nan 8.210 nan 0.000 0.476 257 K N 4.919 125.442 120.400 0.204 0.000 2.164 257 K HA 0.776 5.052 4.320 -0.074 0.000 0.258 257 K C -0.654 176.036 176.600 0.149 0.000 0.951 257 K CA -0.679 55.686 56.287 0.131 0.000 0.844 257 K CB 2.221 34.772 32.500 0.085 0.000 1.099 257 K HN 0.673 nan 8.250 nan 0.000 0.435 258 A N 0.796 123.608 122.820 -0.013 0.000 2.324 258 A HA 0.270 4.545 4.320 -0.074 0.000 0.330 258 A C 0.734 178.087 177.584 -0.386 0.000 1.165 258 A CA -0.586 51.264 52.037 -0.312 0.000 0.813 258 A CB 0.922 19.518 19.000 -0.673 0.000 1.197 258 A HN 0.792 nan 8.150 nan 0.000 0.484 259 S N 0.830 116.187 115.700 -0.572 0.000 2.558 259 S HA 0.259 4.685 4.470 -0.074 0.000 0.217 259 S C 0.123 174.706 174.600 -0.029 0.000 0.975 259 S CA 0.246 58.168 58.200 -0.463 0.000 0.912 259 S CB -0.740 61.767 63.200 -1.155 0.000 0.776 259 S HN 1.054 nan 8.310 nan 0.000 0.526 260 F N -0.404 119.496 119.950 -0.082 0.000 2.588 260 F HA 0.847 5.329 4.527 -0.075 0.000 0.314 260 F C -0.116 175.467 175.800 -0.362 0.000 1.069 260 F CA -1.466 56.422 58.000 -0.186 0.000 0.931 260 F CB 0.980 39.829 39.000 -0.252 0.000 1.260 260 F HN -0.030 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.138 120.400 -0.437 0.000 2.780 261 K HA 0.000 4.276 4.320 -0.074 0.000 0.191 261 K CA 0.000 56.013 56.287 -0.456 0.000 0.838 261 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543