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 3f1f_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.893 175.900 -0.011 0.000 1.272 3 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 3 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 4 R N 1.592 122.168 120.500 0.128 0.000 2.720 4 R HA 0.899 5.239 4.340 0.000 0.000 0.272 4 R C -1.579 174.735 176.300 0.023 0.000 0.991 4 R CA -1.242 54.882 56.100 0.039 0.000 1.010 4 R CB 2.608 32.910 30.300 0.003 0.000 1.141 4 R HN 0.718 nan 8.270 nan 0.000 0.494 5 L N 1.286 122.486 121.223 -0.038 0.000 2.592 5 L HA 0.312 4.652 4.340 0.000 0.000 0.258 5 L C -1.656 175.136 176.870 -0.131 0.000 0.926 5 L CA -0.919 53.889 54.840 -0.053 0.000 0.885 5 L CB 1.975 44.017 42.059 -0.028 0.000 1.380 5 L HN 0.408 nan 8.230 nan 0.000 0.415 6 K N 3.981 124.303 120.400 -0.130 0.000 2.284 6 K HA 0.715 5.035 4.320 0.000 0.000 0.287 6 K C -0.371 175.983 176.600 -0.411 0.000 1.081 6 K CA 0.271 56.397 56.287 -0.268 0.000 0.910 6 K CB 1.166 33.531 32.500 -0.225 0.000 1.088 6 K HN 0.611 nan 8.250 nan 0.000 0.478 7 A N 4.004 126.513 122.820 -0.519 0.000 2.240 7 A HA 0.675 4.995 4.320 0.000 0.000 0.292 7 A C -1.121 175.905 177.584 -0.930 0.000 1.121 7 A CA -0.309 51.393 52.037 -0.557 0.000 0.851 7 A CB 0.271 18.991 19.000 -0.466 0.000 1.167 7 A HN 0.717 nan 8.150 nan 0.000 0.503 8 Y N -2.652 117.312 120.300 -0.560 0.000 2.544 8 Y HA 0.444 4.994 4.550 -0.000 0.000 0.342 8 Y C -1.078 174.573 175.900 -0.416 0.000 1.062 8 Y CA -0.360 57.403 58.100 -0.561 0.000 1.023 8 Y CB 1.511 39.410 38.460 -0.934 0.000 1.308 8 Y HN 0.621 nan 8.280 nan 0.000 0.457 9 Y N 2.223 122.611 120.300 0.147 0.000 2.304 9 Y HA 0.470 5.020 4.550 0.000 0.000 0.327 9 Y C 0.496 176.632 175.900 0.394 0.000 1.209 9 Y CA -0.071 58.157 58.100 0.213 0.000 1.299 9 Y CB 0.955 39.497 38.460 0.136 0.000 1.249 9 Y HN 0.401 nan 8.280 nan 0.000 0.519 10 R N 1.528 122.308 120.500 0.467 0.000 2.912 10 R HA 0.446 4.786 4.340 0.000 0.000 0.262 10 R C -0.830 175.598 176.300 0.213 0.000 1.057 10 R CA -0.335 55.958 56.100 0.322 0.000 0.981 10 R CB 2.153 32.626 30.300 0.289 0.000 1.201 10 R HN 0.802 nan 8.270 nan 0.000 0.484 11 E N 0.124 120.397 120.200 0.121 0.000 4.161 11 E HA 0.247 4.597 4.350 0.000 0.000 0.171 11 E C 0.820 177.448 176.600 0.048 0.000 1.256 11 E CA 0.574 57.028 56.400 0.089 0.000 0.777 11 E CB -0.474 29.274 29.700 0.079 0.000 2.798 11 E HN 0.623 nan 8.360 nan 0.000 0.642 12 G N 0.320 109.138 108.800 0.029 0.000 2.623 12 G HA2 0.045 4.005 3.960 0.000 0.000 0.214 12 G HA3 0.045 4.005 3.960 0.000 0.000 0.214 12 G C -0.085 174.813 174.900 -0.005 0.000 1.138 12 G CA 0.226 45.334 45.100 0.012 0.000 0.794 12 G HN 0.192 nan 8.290 nan 0.000 0.535 13 E N 0.679 120.868 120.200 -0.018 0.000 2.438 13 E HA 0.252 4.602 4.350 0.000 0.000 0.261 13 E C 0.015 176.589 176.600 -0.044 0.000 1.103 13 E CA 0.323 56.697 56.400 -0.042 0.000 0.959 13 E CB 0.534 30.186 29.700 -0.080 0.000 0.958 13 E HN 0.210 nan 8.360 nan 0.000 0.447 14 K N 3.821 124.194 120.400 -0.045 0.000 2.349 14 K HA 0.080 4.400 4.320 0.000 0.000 0.288 14 K C -1.885 174.686 176.600 -0.049 0.000 1.058 14 K CA -1.178 55.086 56.287 -0.039 0.000 0.953 14 K CB 0.513 32.993 32.500 -0.033 0.000 0.997 14 K HN 0.268 nan 8.250 nan 0.000 0.477 15 P HA -0.276 nan 4.420 nan 0.000 0.216 15 P C 1.156 178.437 177.300 -0.031 0.000 1.153 15 P CA 1.389 64.470 63.100 -0.031 0.000 0.858 15 P CB 0.156 31.847 31.700 -0.015 0.000 0.789 16 S N -0.163 115.520 115.700 -0.028 0.000 2.370 16 S HA -0.210 4.260 4.470 0.000 0.000 0.226 16 S C 2.145 176.728 174.600 -0.028 0.000 1.033 16 S CA 1.458 59.644 58.200 -0.023 0.000 1.011 16 S CB -1.607 61.580 63.200 -0.021 0.000 0.852 16 S HN 0.150 nan 8.310 nan 0.000 0.457 17 A N 1.639 124.436 122.820 -0.037 0.000 1.930 17 A HA 0.130 4.450 4.320 0.000 0.000 0.217 17 A C 2.213 179.763 177.584 -0.056 0.000 1.175 17 A CA 1.407 53.419 52.037 -0.042 0.000 0.627 17 A CB -0.790 18.182 19.000 -0.046 0.000 0.815 17 A HN 0.446 nan 8.150 nan 0.000 0.443 18 L N -0.104 121.072 121.223 -0.079 0.000 2.017 18 L HA -0.163 4.177 4.340 0.000 0.000 0.208 18 L C 2.619 179.459 176.870 -0.051 0.000 1.073 18 L CA 2.039 56.815 54.840 -0.106 0.000 0.745 18 L CB -0.785 41.177 42.059 -0.163 0.000 0.894 18 L HN 0.354 nan 8.230 nan 0.000 0.432 19 R N -1.000 119.482 120.500 -0.029 0.000 2.127 19 R HA -0.187 4.153 4.340 0.000 0.000 0.238 19 R C 2.326 178.624 176.300 -0.004 0.000 1.134 19 R CA 1.078 57.175 56.100 -0.006 0.000 0.975 19 R CB -0.448 29.851 30.300 -0.001 0.000 0.865 19 R HN 0.177 nan 8.270 nan 0.000 0.447 20 R N 0.714 121.206 120.500 -0.013 0.000 2.096 20 R HA -0.141 4.199 4.340 0.000 0.000 0.240 20 R C 2.302 178.599 176.300 -0.006 0.000 1.139 20 R CA 1.963 58.057 56.100 -0.009 0.000 0.952 20 R CB -0.584 29.707 30.300 -0.015 0.000 0.854 20 R HN 0.317 nan 8.270 nan 0.000 0.436 21 A N -1.839 120.973 122.820 -0.012 0.000 1.872 21 A HA 0.175 4.495 4.320 0.000 0.000 0.214 21 A C 1.582 179.172 177.584 0.010 0.000 1.187 21 A CA 1.554 53.587 52.037 -0.007 0.000 0.614 21 A CB -0.275 18.712 19.000 -0.021 0.000 0.826 21 A HN 0.473 nan 8.150 nan 0.000 0.442 22 G N -2.317 106.494 108.800 0.018 0.000 2.507 22 G HA2 -0.042 3.918 3.960 0.000 0.000 0.205 22 G HA3 -0.042 3.918 3.960 0.000 0.000 0.205 22 G C -0.227 174.713 174.900 0.066 0.000 0.996 22 G CA -0.182 44.943 45.100 0.040 0.000 0.776 22 G HN 0.200 nan 8.290 nan 0.000 0.532 23 K N 1.253 121.693 120.400 0.066 0.000 2.264 23 K HA 0.448 4.768 4.320 0.000 0.000 0.277 23 K C 0.073 176.739 176.600 0.110 0.000 1.067 23 K CA -0.716 55.657 56.287 0.143 0.000 0.900 23 K CB 1.865 34.486 32.500 0.203 0.000 1.124 23 K HN 0.393 nan 8.250 nan 0.000 0.469 24 L N 6.002 127.287 121.223 0.104 0.000 2.410 24 L HA 0.261 4.601 4.340 0.000 0.000 0.273 24 L C -2.294 174.615 176.870 0.064 0.000 1.144 24 L CA -0.782 54.076 54.840 0.029 0.000 0.863 24 L CB 0.368 42.383 42.059 -0.074 0.000 1.140 24 L HN 0.381 nan 8.230 nan 0.000 0.463 25 P HA 0.604 nan 4.420 nan 0.000 0.279 25 P C -0.529 176.731 177.300 -0.066 0.000 1.276 25 P CA -0.276 62.889 63.100 0.108 0.000 0.801 25 P CB 1.552 33.338 31.700 0.142 0.000 1.127 26 G N -1.757 106.994 108.800 -0.081 0.000 2.321 26 G HA2 0.472 4.432 3.960 0.000 0.000 0.296 26 G HA3 0.472 4.432 3.960 0.000 0.000 0.296 26 G C -1.959 172.880 174.900 -0.102 0.000 1.287 26 G CA -0.440 44.350 45.100 -0.516 0.000 0.846 26 G HN 0.417 nan 8.290 nan 0.000 0.508 27 V N 0.139 120.001 119.914 -0.087 0.000 3.078 27 V HA 0.842 4.962 4.120 0.000 0.000 0.311 27 V C -0.124 176.125 176.094 0.258 0.000 1.138 27 V CA -0.685 61.725 62.300 0.183 0.000 1.007 27 V CB 1.957 33.972 31.823 0.321 0.000 1.045 27 V HN 1.206 nan 8.190 nan 0.000 0.432 28 M N 3.120 122.895 119.600 0.292 0.000 2.457 28 M HA 0.937 5.417 4.480 0.000 0.000 0.300 28 M C -1.370 175.090 176.300 0.267 0.000 1.141 28 M CA -0.530 54.892 55.300 0.205 0.000 0.901 28 M CB 2.311 34.977 32.600 0.112 0.000 1.687 28 M HN 0.827 nan 8.290 nan 0.000 0.449 29 Y N -0.318 120.048 120.300 0.111 0.000 2.732 29 Y HA 0.761 5.311 4.550 -0.000 0.000 0.342 29 Y C -1.937 173.981 175.900 0.030 0.000 1.203 29 Y CA -1.077 57.073 58.100 0.084 0.000 1.092 29 Y CB 0.815 39.346 38.460 0.118 0.000 1.345 29 Y HN 1.031 nan 8.280 nan 0.000 0.458 30 N N 0.216 119.039 118.700 0.204 0.000 3.439 30 N HA 0.233 4.973 4.740 0.000 0.000 0.313 30 N C -0.117 175.475 175.510 0.136 0.000 1.598 30 N CA -0.707 52.389 53.050 0.077 0.000 0.830 30 N CB 0.836 39.125 38.487 -0.330 0.000 1.849 30 N HN 0.862 nan 8.380 nan 0.000 0.598 31 R N -0.938 119.565 120.500 0.005 0.000 2.303 31 R HA -0.004 4.336 4.340 0.000 0.000 0.225 31 R C 0.526 176.573 176.300 -0.421 0.000 1.114 31 R CA 1.497 57.469 56.100 -0.213 0.000 1.007 31 R CB -0.647 29.441 30.300 -0.354 0.000 0.861 31 R HN 0.526 nan 8.270 nan 0.000 0.471 32 H N -1.419 117.693 119.070 0.071 0.000 3.436 32 H HA 0.229 4.785 4.556 0.000 0.000 0.244 32 H C -0.065 175.299 175.328 0.060 0.000 1.009 32 H CA -0.404 55.675 56.048 0.051 0.000 1.129 32 H CB 0.359 30.137 29.762 0.027 0.000 1.473 32 H HN 0.053 nan 8.280 nan 0.000 0.510 33 L N 1.911 123.237 121.223 0.171 0.000 2.358 33 L HA 0.465 4.805 4.340 0.000 0.000 0.268 33 L C -0.263 176.718 176.870 0.186 0.000 1.032 33 L CA -0.334 54.594 54.840 0.147 0.000 0.805 33 L CB 1.463 43.584 42.059 0.104 0.000 1.253 33 L HN 0.174 nan 8.230 nan 0.000 0.452 34 N N 2.399 121.207 118.700 0.180 0.000 3.343 34 N HA 0.276 5.016 4.740 0.000 0.000 0.225 34 N C -1.922 173.695 175.510 0.178 0.000 1.096 34 N CA -0.478 52.697 53.050 0.207 0.000 1.040 34 N CB 1.074 39.641 38.487 0.134 0.000 1.611 34 N HN 0.514 nan 8.380 nan 0.000 0.689 35 R N 2.203 122.823 120.500 0.200 0.000 2.584 35 R HA 0.353 4.693 4.340 0.000 0.000 0.276 35 R C -0.636 175.771 176.300 0.180 0.000 1.046 35 R CA -0.569 55.646 56.100 0.192 0.000 0.906 35 R CB 1.528 31.948 30.300 0.201 0.000 1.215 35 R HN 0.501 nan 8.270 nan 0.000 0.449 36 K N 2.299 122.813 120.400 0.191 0.000 2.349 36 K HA 0.323 4.643 4.320 0.000 0.000 0.288 36 K C 0.387 177.099 176.600 0.186 0.000 1.058 36 K CA -0.255 56.144 56.287 0.187 0.000 0.953 36 K CB 0.745 33.351 32.500 0.177 0.000 0.997 36 K HN 0.404 nan 8.250 nan 0.000 0.477 37 V N 0.350 120.366 119.914 0.170 0.000 3.103 37 V HA 0.712 4.832 4.120 0.000 0.000 0.311 37 V C -1.477 174.793 176.094 0.293 0.000 1.322 37 V CA -1.277 61.104 62.300 0.135 0.000 1.063 37 V CB 1.428 33.219 31.823 -0.053 0.000 1.090 37 V HN 0.829 nan 8.190 nan 0.000 0.462 38 Y N -0.401 119.929 120.300 0.051 0.000 2.294 38 Y HA 0.734 5.284 4.550 -0.000 0.000 0.316 38 Y C -0.965 175.014 175.900 0.132 0.000 1.265 38 Y CA -0.811 57.328 58.100 0.066 0.000 1.149 38 Y CB 0.378 38.875 38.460 0.061 0.000 1.293 38 Y HN 1.118 nan 8.280 nan 0.000 0.416 39 V N -0.318 119.640 119.914 0.073 0.000 3.369 39 V HA 0.606 4.726 4.120 0.000 0.000 0.309 39 V C -0.227 175.980 176.094 0.188 0.000 1.069 39 V CA -0.339 62.020 62.300 0.098 0.000 1.042 39 V CB 1.767 33.685 31.823 0.159 0.000 1.192 39 V HN 0.897 nan 8.190 nan 0.000 0.447 40 D N 0.084 120.609 120.400 0.210 0.000 2.304 40 D HA 0.245 4.885 4.640 0.000 0.000 0.250 40 D C 0.695 177.114 176.300 0.198 0.000 1.107 40 D CA 0.015 54.128 54.000 0.189 0.000 0.885 40 D CB 1.309 42.209 40.800 0.167 0.000 1.192 40 D HN 0.686 nan 8.370 nan 0.000 0.436 41 L N 4.034 125.355 121.223 0.162 0.000 1.932 41 L HA -0.175 4.165 4.340 0.000 0.000 0.217 41 L C 2.424 179.419 176.870 0.209 0.000 1.077 41 L CA 1.429 56.374 54.840 0.176 0.000 0.765 41 L CB -0.482 41.648 42.059 0.119 0.000 0.888 41 L HN 0.484 nan 8.230 nan 0.000 0.433 42 V N -0.065 119.937 119.914 0.146 0.000 2.363 42 V HA -0.388 3.732 4.120 0.000 0.000 0.254 42 V C 2.285 178.459 176.094 0.132 0.000 1.074 42 V CA 2.487 64.861 62.300 0.123 0.000 1.069 42 V CB -0.387 31.489 31.823 0.089 0.000 0.659 42 V HN 0.590 nan 8.190 nan 0.000 0.455 43 E N -0.764 119.526 120.200 0.151 0.000 2.015 43 E HA -0.217 4.133 4.350 0.000 0.000 0.191 43 E C 2.027 178.729 176.600 0.171 0.000 0.991 43 E CA 1.626 58.112 56.400 0.143 0.000 0.802 43 E CB -0.401 29.387 29.700 0.147 0.000 0.759 43 E HN 0.750 nan 8.360 nan 0.000 0.447 44 F N 2.567 122.575 119.950 0.097 0.000 2.192 44 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 44 F C 1.978 177.870 175.800 0.153 0.000 1.079 44 F CA 1.699 59.772 58.000 0.122 0.000 1.303 44 F CB -0.039 39.033 39.000 0.119 0.000 1.024 44 F HN 0.001 nan 8.300 nan 0.000 0.494 45 D N 0.438 120.969 120.400 0.217 0.000 2.078 45 D HA -0.213 4.427 4.640 0.000 0.000 0.193 45 D C 2.045 178.332 176.300 -0.021 0.000 0.990 45 D CA 1.643 55.716 54.000 0.122 0.000 0.827 45 D CB -0.067 40.828 40.800 0.159 0.000 0.975 45 D HN 0.357 nan 8.370 nan 0.000 0.451 46 K N 0.224 120.627 120.400 0.006 0.000 2.089 46 K HA -0.164 4.156 4.320 0.000 0.000 0.210 46 K C 2.275 178.827 176.600 -0.080 0.000 1.048 46 K CA 1.208 57.483 56.287 -0.020 0.000 0.926 46 K CB -0.135 32.374 32.500 0.015 0.000 0.714 46 K HN 0.119 nan 8.250 nan 0.000 0.448 47 V N 0.872 120.718 119.914 -0.113 0.000 2.255 47 V HA -0.202 3.918 4.120 0.000 0.000 0.243 47 V C 1.972 177.887 176.094 -0.298 0.000 1.038 47 V CA 1.626 63.820 62.300 -0.177 0.000 1.008 47 V CB -0.538 31.206 31.823 -0.131 0.000 0.645 47 V HN 0.249 nan 8.190 nan 0.000 0.449 48 F N 0.598 120.158 119.950 -0.649 0.000 2.216 48 F HA -0.175 4.352 4.527 0.000 0.000 0.300 48 F C 2.735 178.330 175.800 -0.341 0.000 1.085 48 F CA 1.229 58.838 58.000 -0.651 0.000 1.326 48 F CB -0.075 38.230 39.000 -1.159 0.000 1.027 48 F HN -0.036 nan 8.300 nan 0.000 0.497 49 R N 0.332 120.597 120.500 -0.391 0.000 2.094 49 R HA -0.232 4.108 4.340 0.000 0.000 0.239 49 R C 2.131 178.238 176.300 -0.322 0.000 1.137 49 R CA 1.927 57.814 56.100 -0.356 0.000 0.943 49 R CB -0.989 29.204 30.300 -0.180 0.000 0.850 49 R HN 0.354 nan 8.270 nan 0.000 0.433 50 Q N -0.257 119.371 119.800 -0.288 0.000 2.083 50 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 50 Q C 1.874 177.622 176.000 -0.421 0.000 0.969 50 Q CA 1.727 57.368 55.803 -0.270 0.000 0.838 50 Q CB -0.193 28.414 28.738 -0.218 0.000 0.900 50 Q HN 0.338 nan 8.270 nan 0.000 0.436 51 A N 0.062 122.503 122.820 -0.632 0.000 1.825 51 A HA 0.101 4.421 4.320 0.000 0.000 0.214 51 A C 0.921 178.461 177.584 -0.073 0.000 1.206 51 A CA 1.713 53.410 52.037 -0.566 0.000 0.609 51 A CB -0.995 17.779 19.000 -0.377 0.000 0.851 51 A HN 0.806 nan 8.150 nan 0.000 0.445 52 S N -1.577 114.060 115.700 -0.105 0.000 3.697 52 S HA -0.202 4.268 4.470 0.000 0.000 0.638 52 S C 0.345 175.106 174.600 0.267 0.000 2.176 52 S CA 0.940 59.135 58.200 -0.008 0.000 2.349 52 S CB -1.781 61.438 63.200 0.032 0.000 0.329 52 S HN 1.861 nan 8.310 nan 0.000 1.794 53 I N -1.153 119.466 120.570 0.080 0.000 3.749 53 I HA 0.345 4.515 4.170 0.000 0.000 0.314 53 I C 1.571 177.575 176.117 -0.189 0.000 1.267 53 I CA 0.408 61.693 61.300 -0.026 0.000 1.169 53 I CB -0.852 37.110 38.000 -0.063 0.000 1.009 53 I HN 0.622 nan 8.210 nan 0.000 0.444 54 H N -0.511 118.565 119.070 0.011 0.000 2.439 54 H HA 0.298 4.854 4.556 0.000 0.000 0.299 54 H C 0.179 175.447 175.328 -0.101 0.000 1.033 54 H CA 0.329 56.309 56.048 -0.113 0.000 1.348 54 H CB -0.003 29.554 29.762 -0.340 0.000 1.449 54 H HN 0.367 nan 8.280 nan 0.000 0.544 55 H N 1.565 120.820 119.070 0.308 0.000 2.473 55 H HA 0.220 4.776 4.556 -0.000 0.000 0.327 55 H C 0.288 175.781 175.328 0.274 0.000 1.105 55 H CA -0.584 55.650 56.048 0.309 0.000 1.280 55 H CB 1.818 31.861 29.762 0.468 0.000 1.450 55 H HN -0.115 nan 8.280 nan 0.000 0.492 56 V N 3.942 124.076 119.914 0.367 0.000 2.963 56 V HA 0.015 4.135 4.120 0.000 0.000 0.306 56 V C 0.708 176.962 176.094 0.266 0.000 1.077 56 V CA -0.048 62.403 62.300 0.252 0.000 1.124 56 V CB 0.188 32.112 31.823 0.168 0.000 0.987 56 V HN 0.465 nan 8.190 nan 0.000 0.487 57 I N 2.109 122.784 120.570 0.176 0.000 2.498 57 I HA 0.381 4.551 4.170 0.000 0.000 0.290 57 I C -0.335 175.793 176.117 0.018 0.000 1.032 57 I CA -0.321 61.054 61.300 0.124 0.000 1.073 57 I CB 2.054 40.111 38.000 0.094 0.000 1.251 57 I HN 0.313 nan 8.210 nan 0.000 0.426 58 V N 6.525 126.439 119.914 0.001 0.000 2.368 58 V HA 0.327 4.447 4.120 0.000 0.000 0.266 58 V C 0.272 176.297 176.094 -0.115 0.000 1.045 58 V CA -0.536 61.732 62.300 -0.053 0.000 0.899 58 V CB 0.614 32.414 31.823 -0.037 0.000 1.006 58 V HN 0.467 nan 8.190 nan 0.000 0.470 59 L N 4.528 125.642 121.223 -0.181 0.000 2.375 59 L HA 0.503 4.843 4.340 0.000 0.000 0.271 59 L C 0.325 177.073 176.870 -0.203 0.000 1.107 59 L CA -0.232 54.455 54.840 -0.256 0.000 0.806 59 L CB 1.169 43.003 42.059 -0.376 0.000 1.146 59 L HN 0.604 nan 8.230 nan 0.000 0.447 60 E N 5.090 125.153 120.200 -0.227 0.000 2.331 60 E HA 0.354 4.704 4.350 0.000 0.000 0.243 60 E C -0.971 175.478 176.600 -0.251 0.000 0.925 60 E CA -0.344 55.940 56.400 -0.193 0.000 0.760 60 E CB 1.815 31.419 29.700 -0.161 0.000 1.254 60 E HN 0.435 nan 8.360 nan 0.000 0.419 61 L N 2.521 123.629 121.223 -0.191 0.000 2.439 61 L HA 0.328 4.668 4.340 0.000 0.000 0.259 61 L C -1.446 175.388 176.870 -0.061 0.000 1.129 61 L CA -1.979 52.765 54.840 -0.160 0.000 0.803 61 L CB 0.486 42.519 42.059 -0.043 0.000 1.161 61 L HN 0.140 nan 8.230 nan 0.000 0.462 62 P HA -0.048 nan 4.420 nan 0.000 0.244 62 P C -0.231 177.102 177.300 0.055 0.000 1.211 62 P CA 0.683 63.807 63.100 0.040 0.000 0.760 62 P CB 0.037 31.801 31.700 0.106 0.000 0.961 63 D N -1.158 119.286 120.400 0.073 0.000 2.358 63 D HA 0.160 4.800 4.640 0.000 0.000 0.224 63 D C 1.749 178.059 176.300 0.017 0.000 1.123 63 D CA 0.282 54.308 54.000 0.044 0.000 0.833 63 D CB -0.375 40.465 40.800 0.066 0.000 0.946 63 D HN 0.088 nan 8.370 nan 0.000 0.505 64 G N 1.136 109.937 108.800 0.002 0.000 2.228 64 G HA2 -0.366 3.595 3.960 0.000 0.000 0.270 64 G HA3 -0.366 3.595 3.960 0.000 0.000 0.270 64 G C 0.406 175.293 174.900 -0.021 0.000 0.976 64 G CA 0.037 45.129 45.100 -0.014 0.000 0.636 64 G HN 0.414 nan 8.290 nan 0.000 0.542 65 Q N 1.341 121.133 119.800 -0.012 0.000 2.244 65 Q HA 0.393 4.733 4.340 0.000 0.000 0.278 65 Q C 0.678 176.649 176.000 -0.049 0.000 1.093 65 Q CA 0.606 56.398 55.803 -0.018 0.000 0.916 65 Q CB 0.663 29.407 28.738 0.009 0.000 1.159 65 Q HN 0.663 nan 8.270 nan 0.000 0.384 66 S N 3.021 118.692 115.700 -0.049 0.000 2.541 66 S HA 0.718 5.188 4.470 0.000 0.000 0.283 66 S C -0.593 173.969 174.600 -0.065 0.000 1.196 66 S CA -0.785 57.376 58.200 -0.064 0.000 1.062 66 S CB 0.902 64.071 63.200 -0.052 0.000 1.009 66 S HN 0.403 nan 8.310 nan 0.000 0.502 67 L N 2.774 123.946 121.223 -0.085 0.000 2.482 67 L HA 0.516 4.856 4.340 0.000 0.000 0.263 67 L C -2.581 174.238 176.870 -0.084 0.000 0.957 67 L CA -1.529 53.261 54.840 -0.084 0.000 0.836 67 L CB 2.726 44.725 42.059 -0.099 0.000 1.324 67 L HN 0.516 nan 8.230 nan 0.000 0.406 68 P HA 0.120 nan 4.420 nan 0.000 0.238 68 P C -0.638 176.645 177.300 -0.029 0.000 1.794 68 P CA -0.285 62.796 63.100 -0.032 0.000 1.088 68 P CB -0.176 31.513 31.700 -0.019 0.000 1.923 69 T N 1.126 115.660 114.554 -0.034 0.000 2.799 69 T HA 0.501 4.851 4.350 0.000 0.000 0.286 69 T C 0.218 174.996 174.700 0.131 0.000 0.973 69 T CA -0.837 61.268 62.100 0.008 0.000 1.035 69 T CB 1.166 69.996 68.868 -0.064 0.000 0.932 69 T HN 0.091 nan 8.240 nan 0.000 0.469 70 L N 3.213 124.547 121.223 0.185 0.000 2.334 70 L HA 0.444 4.784 4.340 0.000 0.000 0.277 70 L C 0.251 177.270 176.870 0.248 0.000 1.075 70 L CA -1.383 53.593 54.840 0.226 0.000 0.804 70 L CB 1.652 43.842 42.059 0.218 0.000 1.174 70 L HN 0.628 nan 8.230 nan 0.000 0.438 71 V N 1.256 121.295 119.914 0.209 0.000 2.421 71 V HA 0.187 4.307 4.120 0.000 0.000 0.271 71 V C 1.140 177.219 176.094 -0.026 0.000 1.031 71 V CA -0.497 61.827 62.300 0.039 0.000 1.032 71 V CB 0.493 32.302 31.823 -0.023 0.000 1.009 71 V HN 0.761 nan 8.190 nan 0.000 0.477 72 R N 3.078 123.522 120.500 -0.094 0.000 2.062 72 R HA 0.101 4.441 4.340 0.000 0.000 0.226 72 R C 0.747 177.016 176.300 -0.051 0.000 1.125 72 R CA 1.419 57.488 56.100 -0.051 0.000 0.966 72 R CB 0.034 30.306 30.300 -0.047 0.000 0.861 72 R HN 1.056 nan 8.270 nan 0.000 0.433 73 Q N -1.541 118.192 119.800 -0.111 0.000 2.527 73 Q HA 0.423 4.763 4.340 0.000 0.000 0.280 73 Q C -1.714 174.195 176.000 -0.153 0.000 0.977 73 Q CA -0.751 55.002 55.803 -0.083 0.000 0.837 73 Q CB 1.994 30.721 28.738 -0.018 0.000 1.454 73 Q HN -0.156 nan 8.270 nan 0.000 0.387 74 V N 2.243 122.095 119.914 -0.104 0.000 2.447 74 V HA 0.376 4.496 4.120 0.000 0.000 0.292 74 V C -0.725 175.356 176.094 -0.022 0.000 1.021 74 V CA -0.782 61.445 62.300 -0.121 0.000 0.850 74 V CB 1.493 33.233 31.823 -0.139 0.000 1.005 74 V HN 0.786 nan 8.190 nan 0.000 0.426 75 N N 4.619 123.320 118.700 0.002 0.000 2.488 75 N HA 0.527 5.267 4.740 0.000 0.000 0.274 75 N C -0.948 174.575 175.510 0.021 0.000 1.111 75 N CA -0.447 52.616 53.050 0.021 0.000 0.974 75 N CB 2.234 40.740 38.487 0.032 0.000 1.089 75 N HN 0.342 nan 8.380 nan 0.000 0.465 76 L N 0.911 122.148 121.223 0.023 0.000 2.352 76 L HA 0.199 4.539 4.340 0.000 0.000 0.269 76 L C 0.461 177.341 176.870 0.017 0.000 1.034 76 L CA -0.626 54.230 54.840 0.027 0.000 0.806 76 L CB 0.818 42.899 42.059 0.036 0.000 1.244 76 L HN 0.466 nan 8.230 nan 0.000 0.447 77 D N 2.336 122.747 120.400 0.019 0.000 2.402 77 D HA 0.060 4.700 4.640 0.000 0.000 0.235 77 D C -0.326 175.981 176.300 0.012 0.000 1.226 77 D CA -0.348 53.660 54.000 0.013 0.000 0.918 77 D CB 0.294 41.102 40.800 0.014 0.000 1.043 77 D HN 0.136 nan 8.370 nan 0.000 0.506 78 K N 3.367 123.771 120.400 0.007 0.000 2.542 78 K HA 0.003 4.323 4.320 0.000 0.000 0.276 78 K C 0.404 177.008 176.600 0.005 0.000 0.963 78 K CA 0.094 56.384 56.287 0.005 0.000 0.975 78 K CB 0.184 32.684 32.500 0.001 0.000 0.901 78 K HN 0.667 nan 8.250 nan 0.000 0.506 79 R N 1.427 121.930 120.500 0.005 0.000 1.523 79 R HA -0.165 4.175 4.340 0.000 0.000 0.408 79 R C -1.134 175.171 176.300 0.009 0.000 1.263 79 R CA 0.159 56.262 56.100 0.005 0.000 0.934 79 R CB -0.511 29.791 30.300 0.003 0.000 2.954 79 R HN 0.898 nan 8.270 nan 0.000 0.496 80 R N 1.512 122.017 120.500 0.009 0.000 2.381 80 R HA -0.238 4.102 4.340 0.000 0.000 0.314 80 R C -0.015 176.295 176.300 0.018 0.000 1.073 80 R CA 1.490 57.598 56.100 0.012 0.000 0.953 80 R CB -0.776 29.532 30.300 0.012 0.000 2.657 80 R HN 0.705 nan 8.270 nan 0.000 0.507 81 R N 1.942 122.454 120.500 0.019 0.000 2.644 81 R HA 0.164 4.504 4.340 0.000 0.000 0.265 81 R C 0.259 176.581 176.300 0.037 0.000 0.985 81 R CA 0.145 56.261 56.100 0.027 0.000 1.097 81 R CB 0.602 30.918 30.300 0.027 0.000 0.931 81 R HN 0.715 nan 8.270 nan 0.000 0.419 82 R N 1.544 122.072 120.500 0.046 0.000 4.498 82 R HA 0.110 4.450 4.340 0.000 0.000 0.244 82 R C -3.005 173.331 176.300 0.059 0.000 0.975 82 R CA -1.170 54.965 56.100 0.059 0.000 1.233 82 R CB 1.441 31.769 30.300 0.047 0.000 1.221 82 R HN 0.635 nan 8.270 nan 0.000 0.619 83 P HA 0.116 nan 4.420 nan 0.000 0.276 83 P C -0.700 176.608 177.300 0.014 0.000 1.230 83 P CA 0.123 63.252 63.100 0.049 0.000 0.776 83 P CB 1.305 33.048 31.700 0.072 0.000 0.888 84 E N 0.645 120.850 120.200 0.009 0.000 2.244 84 E HA 0.012 4.362 4.350 0.000 0.000 0.196 84 E C 0.401 177.032 176.600 0.052 0.000 0.939 84 E CA 0.417 56.830 56.400 0.022 0.000 0.884 84 E CB 0.325 30.040 29.700 0.025 0.000 0.850 84 E HN 0.582 nan 8.360 nan 0.000 0.481 85 H N -0.504 118.492 119.070 -0.124 0.000 3.140 85 H HA 0.221 4.777 4.556 -0.000 0.000 0.336 85 H C -1.638 173.555 175.328 -0.226 0.000 1.142 85 H CA -0.450 55.506 56.048 -0.152 0.000 1.308 85 H CB 0.773 30.482 29.762 -0.089 0.000 1.970 85 H HN -0.156 nan 8.280 nan 0.000 0.521 86 V N 3.301 122.674 119.914 -0.901 0.000 3.093 86 V HA 0.440 4.560 4.120 0.000 0.000 0.320 86 V C -0.341 175.257 176.094 -0.827 0.000 1.093 86 V CA -0.734 61.063 62.300 -0.839 0.000 1.016 86 V CB 1.911 33.100 31.823 -1.057 0.000 1.096 86 V HN 0.734 nan 8.190 nan 0.000 0.452 87 D N 0.363 120.353 120.400 -0.685 0.000 2.787 87 D HA 0.632 5.272 4.640 0.000 0.000 0.246 87 D C -1.390 174.525 176.300 -0.641 0.000 1.150 87 D CA 0.015 53.769 54.000 -0.410 0.000 0.864 87 D CB 1.850 42.633 40.800 -0.028 0.000 1.481 87 D HN 0.366 nan 8.370 nan 0.000 0.509 88 F N 1.871 121.715 119.950 -0.178 0.000 2.445 88 F HA 0.361 4.888 4.527 0.000 0.000 0.348 88 F C -0.419 175.207 175.800 -0.290 0.000 1.125 88 F CA -1.124 56.772 58.000 -0.173 0.000 0.983 88 F CB 1.107 40.030 39.000 -0.127 0.000 1.198 88 F HN 0.247 nan 8.300 nan 0.000 0.436 89 F N 4.869 124.704 119.950 -0.191 0.000 2.404 89 F HA 0.444 4.971 4.527 0.000 0.000 0.359 89 F C -0.091 175.653 175.800 -0.092 0.000 1.134 89 F CA -0.830 57.012 58.000 -0.263 0.000 1.160 89 F CB 0.487 39.380 39.000 -0.177 0.000 1.186 89 F HN 0.085 nan 8.300 nan 0.000 0.526 90 V N 8.123 127.725 119.914 -0.519 0.000 2.409 90 V HA -0.031 4.089 4.120 0.000 0.000 0.270 90 V C 0.690 176.455 176.094 -0.549 0.000 1.019 90 V CA -0.083 61.984 62.300 -0.388 0.000 1.066 90 V CB -0.077 31.593 31.823 -0.254 0.000 1.021 90 V HN 0.668 nan 8.190 nan 0.000 0.476 91 L N 3.948 124.998 121.223 -0.288 0.000 2.468 91 L HA 0.336 4.676 4.340 0.000 0.000 0.254 91 L C 1.071 177.873 176.870 -0.113 0.000 1.171 91 L CA 0.263 54.997 54.840 -0.178 0.000 0.809 91 L CB 1.658 43.712 42.059 -0.008 0.000 1.155 91 L HN 0.819 nan 8.230 nan 0.000 0.473 92 S N -0.671 114.998 115.700 -0.052 0.000 4.207 92 S HA 0.145 4.615 4.470 0.000 0.000 0.177 92 S C -0.466 174.134 174.600 0.000 0.000 0.981 92 S CA 0.249 58.433 58.200 -0.026 0.000 1.097 92 S CB 0.614 63.806 63.200 -0.013 0.000 1.525 92 S HN 0.879 nan 8.310 nan 0.000 0.686 93 D N 0.303 120.713 120.400 0.016 0.000 2.649 93 D HA 0.008 4.648 4.640 0.000 0.000 0.507 93 D C -0.219 176.099 176.300 0.029 0.000 1.091 93 D CA -0.236 53.776 54.000 0.020 0.000 1.076 93 D CB -0.623 40.184 40.800 0.012 0.000 1.647 93 D HN 0.374 nan 8.370 nan 0.000 0.356 94 E N 1.457 121.682 120.200 0.042 0.000 2.280 94 E HA 0.361 4.711 4.350 0.000 0.000 0.264 94 E C -2.297 174.335 176.600 0.053 0.000 1.064 94 E CA -1.988 54.441 56.400 0.048 0.000 0.900 94 E CB 0.298 30.034 29.700 0.061 0.000 1.123 94 E HN -0.084 nan 8.360 nan 0.000 0.418 95 P HA -0.009 nan 4.420 nan 0.000 0.263 95 P C 0.001 177.327 177.300 0.043 0.000 1.345 95 P CA 0.024 63.145 63.100 0.035 0.000 1.119 95 P CB 0.131 31.844 31.700 0.022 0.000 1.363 96 V N 3.923 123.872 119.914 0.059 0.000 2.539 96 V HA 0.284 4.404 4.120 0.000 0.000 0.292 96 V C -0.098 176.001 176.094 0.009 0.000 1.045 96 V CA -0.586 61.753 62.300 0.065 0.000 0.945 96 V CB 1.235 33.148 31.823 0.149 0.000 0.993 96 V HN 0.311 nan 8.190 nan 0.000 0.464 97 E N 7.084 127.258 120.200 -0.043 0.000 2.283 97 E HA 0.778 5.128 4.350 0.000 0.000 0.271 97 E C -0.386 176.126 176.600 -0.146 0.000 1.031 97 E CA -0.597 55.744 56.400 -0.099 0.000 0.868 97 E CB 1.338 30.958 29.700 -0.134 0.000 1.094 97 E HN 0.908 nan 8.360 nan 0.000 0.401 98 M N -1.222 118.262 119.600 -0.193 0.000 2.624 98 M HA 0.379 4.859 4.480 0.000 0.000 0.286 98 M C -1.650 174.537 176.300 -0.189 0.000 1.095 98 M CA -1.063 54.112 55.300 -0.209 0.000 0.865 98 M CB 0.833 33.416 32.600 -0.027 0.000 1.762 98 M HN 0.383 nan 8.290 nan 0.000 0.527 99 Y N 1.349 121.653 120.300 0.007 0.000 2.511 99 Y HA 0.542 5.092 4.550 -0.000 0.000 0.332 99 Y C 0.549 176.539 175.900 0.150 0.000 1.177 99 Y CA -0.517 57.617 58.100 0.058 0.000 1.422 99 Y CB 0.548 39.034 38.460 0.043 0.000 1.271 99 Y HN 0.564 nan 8.280 nan 0.000 0.550 100 V N 1.313 121.420 119.914 0.321 0.000 2.876 100 V HA 0.648 4.768 4.120 0.000 0.000 0.312 100 V C -2.826 173.373 176.094 0.174 0.000 1.085 100 V CA -3.345 59.132 62.300 0.294 0.000 0.945 100 V CB 1.936 33.839 31.823 0.132 0.000 1.017 100 V HN 0.427 nan 8.190 nan 0.000 0.428 101 P HA 0.236 nan 4.420 nan 0.000 0.273 101 P C -0.813 176.477 177.300 -0.016 0.000 1.248 101 P CA 0.056 63.062 63.100 -0.157 0.000 0.817 101 P CB 0.269 31.871 31.700 -0.164 0.000 0.995 102 L N -0.112 121.092 121.223 -0.031 0.000 2.676 102 L HA 0.295 4.635 4.340 0.000 0.000 0.262 102 L C -0.193 176.552 176.870 -0.209 0.000 0.965 102 L CA -0.278 54.472 54.840 -0.149 0.000 0.920 102 L CB 1.525 43.486 42.059 -0.162 0.000 1.260 102 L HN 0.227 nan 8.230 nan 0.000 0.422 103 R N 3.440 123.827 120.500 -0.189 0.000 2.204 103 R HA 0.381 4.721 4.340 0.000 0.000 0.341 103 R C -1.049 175.122 176.300 -0.215 0.000 1.035 103 R CA -0.450 55.578 56.100 -0.120 0.000 0.887 103 R CB 0.751 31.009 30.300 -0.069 0.000 1.114 103 R HN 0.293 nan 8.270 nan 0.000 0.473 104 F N 2.986 122.950 119.950 0.023 0.000 2.515 104 F HA 0.116 4.643 4.527 0.000 0.000 0.353 104 F C 0.689 176.497 175.800 0.014 0.000 1.213 104 F CA -0.571 57.444 58.000 0.024 0.000 1.194 104 F CB 0.684 39.694 39.000 0.017 0.000 1.488 104 F HN 0.159 nan 8.300 nan 0.000 0.619 105 V N 3.609 123.590 119.914 0.113 0.000 2.509 105 V HA 0.882 5.002 4.120 0.000 0.000 0.284 105 V C 0.152 176.291 176.094 0.076 0.000 1.047 105 V CA 0.049 62.395 62.300 0.077 0.000 0.952 105 V CB 0.823 32.674 31.823 0.046 0.000 0.988 105 V HN 0.920 nan 8.190 nan 0.000 0.469 106 G N 3.950 112.785 108.800 0.060 0.000 3.067 106 G HA2 -0.029 3.931 3.960 0.000 0.000 0.686 106 G HA3 -0.029 3.931 3.960 0.000 0.000 0.686 106 G C -0.382 174.548 174.900 0.051 0.000 1.119 106 G CA -0.359 44.771 45.100 0.049 0.000 0.790 106 G HN 1.807 nan 8.290 nan 0.000 0.605 107 T N 2.093 116.668 114.554 0.034 0.000 2.811 107 T HA 0.628 4.978 4.350 0.000 0.000 0.309 107 T C -1.799 172.914 174.700 0.023 0.000 1.005 107 T CA -1.445 60.670 62.100 0.026 0.000 0.955 107 T CB 1.636 70.513 68.868 0.016 0.000 0.970 107 T HN 0.434 nan 8.240 nan 0.000 0.496 108 P HA 0.204 nan 4.420 nan 0.000 0.270 108 P C 1.134 178.442 177.300 0.014 0.000 1.227 108 P CA -0.336 62.777 63.100 0.022 0.000 0.788 108 P CB 0.314 32.026 31.700 0.021 0.000 0.926 109 A N 1.921 124.750 122.820 0.015 0.000 1.958 109 A HA -0.176 4.144 4.320 0.000 0.000 0.221 109 A C 2.278 179.866 177.584 0.006 0.000 1.178 109 A CA 2.414 54.458 52.037 0.011 0.000 0.642 109 A CB -1.826 17.181 19.000 0.012 0.000 0.816 109 A HN 0.662 nan 8.150 nan 0.000 0.453 110 G N -0.626 108.176 108.800 0.004 0.000 2.414 110 G HA2 -0.079 3.881 3.960 0.000 0.000 0.215 110 G HA3 -0.079 3.881 3.960 0.000 0.000 0.215 110 G C 1.499 176.396 174.900 -0.004 0.000 1.188 110 G CA 1.186 46.286 45.100 -0.001 0.000 0.783 110 G HN 0.359 nan 8.290 nan 0.000 0.537 111 V N 0.731 120.642 119.914 -0.005 0.000 2.370 111 V HA -0.246 3.874 4.120 0.000 0.000 0.252 111 V C 2.781 178.873 176.094 -0.003 0.000 1.068 111 V CA 2.262 64.558 62.300 -0.007 0.000 1.061 111 V CB -0.559 31.261 31.823 -0.005 0.000 0.656 111 V HN 0.329 nan 8.190 nan 0.000 0.455 112 R N 0.164 120.665 120.500 0.001 0.000 2.061 112 R HA -0.052 4.288 4.340 0.000 0.000 0.230 112 R C 1.924 178.224 176.300 0.000 0.000 1.140 112 R CA 1.542 57.643 56.100 0.001 0.000 0.940 112 R CB -0.422 29.881 30.300 0.004 0.000 0.839 112 R HN 0.498 nan 8.270 nan 0.000 0.429 113 A N 0.529 123.349 122.820 0.000 0.000 2.281 113 A HA 0.266 4.586 4.320 0.000 0.000 0.231 113 A C 0.176 177.758 177.584 -0.003 0.000 1.317 113 A CA 0.591 52.628 52.037 -0.000 0.000 0.959 113 A CB -0.661 18.340 19.000 0.001 0.000 0.900 113 A HN 0.566 nan 8.150 nan 0.000 0.497 114 G N -1.795 107.003 108.800 -0.004 0.000 3.445 114 G HA2 0.421 4.381 3.960 0.000 0.000 0.634 114 G HA3 0.421 4.381 3.960 0.000 0.000 0.634 114 G C 0.291 175.186 174.900 -0.008 0.000 0.909 114 G CA -0.103 44.993 45.100 -0.006 0.000 0.740 114 G HN 2.109 nan 8.290 nan 0.000 0.441 115 G N -0.821 107.972 108.800 -0.012 0.000 2.325 115 G HA2 0.807 4.767 3.960 0.000 0.000 0.295 115 G HA3 0.807 4.767 3.960 0.000 0.000 0.295 115 G C -1.145 173.742 174.900 -0.021 0.000 1.274 115 G CA 0.468 45.559 45.100 -0.015 0.000 0.857 115 G HN 1.884 nan 8.290 nan 0.000 0.499 116 V N 0.171 120.068 119.914 -0.027 0.000 2.623 116 V HA 0.566 4.686 4.120 0.000 0.000 0.304 116 V C -0.525 175.537 176.094 -0.052 0.000 1.054 116 V CA -0.664 61.612 62.300 -0.038 0.000 0.882 116 V CB 1.527 33.326 31.823 -0.040 0.000 1.002 116 V HN 0.977 nan 8.190 nan 0.000 0.424 117 L N 4.058 125.242 121.223 -0.065 0.000 2.342 117 L HA 0.444 4.784 4.340 0.000 0.000 0.285 117 L C 0.206 176.995 176.870 -0.134 0.000 1.095 117 L CA 0.627 55.408 54.840 -0.098 0.000 0.843 117 L CB 0.635 42.631 42.059 -0.106 0.000 1.201 117 L HN 0.707 nan 8.230 nan 0.000 0.445 118 Q N 4.860 124.580 119.800 -0.133 0.000 2.406 118 Q HA 0.129 4.469 4.340 0.000 0.000 0.242 118 Q C -0.623 175.243 176.000 -0.222 0.000 1.036 118 Q CA -0.042 55.673 55.803 -0.146 0.000 0.904 118 Q CB 0.723 29.399 28.738 -0.103 0.000 1.244 118 Q HN 0.753 nan 8.270 nan 0.000 0.478 119 E N 4.760 124.780 120.200 -0.300 0.000 1.861 119 E HA 0.050 4.400 4.350 0.000 0.000 0.263 119 E C 0.770 177.228 176.600 -0.236 0.000 1.137 119 E CA -0.396 55.721 56.400 -0.472 0.000 0.944 119 E CB 0.273 29.576 29.700 -0.662 0.000 1.092 119 E HN 0.398 nan 8.360 nan 0.000 0.420 120 I N 1.463 121.944 120.570 -0.147 0.000 2.185 120 I HA -0.246 3.924 4.170 0.000 0.000 0.246 120 I C 0.838 176.854 176.117 -0.168 0.000 1.088 120 I CA 1.586 62.819 61.300 -0.111 0.000 1.347 120 I CB -1.367 36.618 38.000 -0.026 0.000 1.041 120 I HN 0.551 nan 8.210 nan 0.000 0.415 121 H N -0.766 118.338 119.070 0.056 0.000 2.676 121 H HA 0.508 5.064 4.556 -0.000 0.000 0.352 121 H C 0.537 175.995 175.328 0.217 0.000 1.193 121 H CA -0.564 55.566 56.048 0.136 0.000 1.243 121 H CB 1.347 31.216 29.762 0.179 0.000 1.751 121 H HN -0.112 nan 8.280 nan 0.000 0.567 122 R N 0.515 121.215 120.500 0.333 0.000 2.549 122 R HA 0.181 4.521 4.340 0.000 0.000 0.399 122 R C -1.116 175.318 176.300 0.223 0.000 0.964 122 R CA -0.103 56.166 56.100 0.283 0.000 1.173 122 R CB 0.477 30.867 30.300 0.150 0.000 1.535 122 R HN 0.792 nan 8.270 nan 0.000 0.551 123 D N -0.551 120.020 120.400 0.286 0.000 2.859 123 D HA 0.220 4.860 4.640 0.000 0.000 0.268 123 D C -0.865 175.600 176.300 0.274 0.000 1.199 123 D CA -0.602 53.560 54.000 0.270 0.000 0.737 123 D CB 0.832 41.894 40.800 0.438 0.000 1.273 123 D HN -0.108 nan 8.370 nan 0.000 0.425 124 I N 0.163 120.860 120.570 0.213 0.000 2.569 124 I HA 0.284 4.454 4.170 0.000 0.000 0.290 124 I C -0.517 175.643 176.117 0.071 0.000 1.088 124 I CA -1.168 60.197 61.300 0.108 0.000 1.047 124 I CB 2.212 40.212 38.000 -0.000 0.000 1.237 124 I HN 0.395 nan 8.210 nan 0.000 0.421 125 L N 7.549 128.763 121.223 -0.014 0.000 2.456 125 L HA 0.338 4.678 4.340 0.000 0.000 0.277 125 L C -0.577 176.200 176.870 -0.155 0.000 1.124 125 L CA -0.128 54.552 54.840 -0.266 0.000 0.880 125 L CB 0.357 42.211 42.059 -0.342 0.000 1.192 125 L HN 0.508 nan 8.230 nan 0.000 0.463 126 V N 1.867 121.698 119.914 -0.139 0.000 2.686 126 V HA 0.454 4.574 4.120 0.000 0.000 0.306 126 V C -0.420 175.629 176.094 -0.074 0.000 1.065 126 V CA -1.238 61.014 62.300 -0.082 0.000 0.894 126 V CB 1.699 33.495 31.823 -0.045 0.000 1.004 126 V HN 0.642 nan 8.190 nan 0.000 0.424 127 K N 2.131 122.496 120.400 -0.058 0.000 2.326 127 K HA 0.717 5.037 4.320 0.000 0.000 0.275 127 K C -0.707 175.881 176.600 -0.021 0.000 1.018 127 K CA 0.168 56.432 56.287 -0.039 0.000 0.962 127 K CB 1.356 33.837 32.500 -0.031 0.000 0.953 127 K HN 1.029 nan 8.250 nan 0.000 0.475 128 V N 1.420 121.330 119.914 -0.006 0.000 3.234 128 V HA 0.269 4.389 4.120 0.000 0.000 0.280 128 V C -1.508 174.598 176.094 0.020 0.000 1.580 128 V CA -0.716 61.587 62.300 0.005 0.000 1.032 128 V CB 2.166 33.993 31.823 0.007 0.000 1.203 128 V HN 0.816 nan 8.190 nan 0.000 0.459 129 S N 3.296 119.008 115.700 0.020 0.000 2.585 129 S HA 0.598 5.068 4.470 0.000 0.000 0.277 129 S C -1.888 172.733 174.600 0.035 0.000 1.241 129 S CA -1.144 57.072 58.200 0.027 0.000 1.041 129 S CB 1.740 64.951 63.200 0.018 0.000 0.987 129 S HN 0.740 nan 8.310 nan 0.000 0.512 130 P HA -0.077 nan 4.420 nan 0.000 0.218 130 P C 0.973 178.294 177.300 0.034 0.000 1.146 130 P CA 0.956 64.082 63.100 0.044 0.000 0.813 130 P CB 0.172 31.893 31.700 0.035 0.000 0.778 131 R N -0.825 119.689 120.500 0.023 0.000 2.073 131 R HA -0.020 4.320 4.340 0.000 0.000 0.234 131 R C 0.703 177.013 176.300 0.016 0.000 1.134 131 R CA 0.968 57.077 56.100 0.015 0.000 0.952 131 R CB -1.297 29.008 30.300 0.008 0.000 0.850 131 R HN 0.275 nan 8.270 nan 0.000 0.433 132 N N 1.135 119.846 118.700 0.018 0.000 2.422 132 N HA 0.180 4.920 4.740 0.000 0.000 0.264 132 N C -0.408 175.122 175.510 0.034 0.000 1.063 132 N CA 0.150 53.209 53.050 0.015 0.000 0.959 132 N CB 1.219 39.709 38.487 0.005 0.000 1.087 132 N HN 0.129 nan 8.380 nan 0.000 0.483 133 I N 1.577 122.172 120.570 0.042 0.000 2.914 133 I HA 0.149 4.319 4.170 0.000 0.000 0.303 133 I C -2.299 173.868 176.117 0.083 0.000 1.553 133 I CA -1.371 59.978 61.300 0.082 0.000 0.799 133 I CB 1.100 39.172 38.000 0.120 0.000 2.056 133 I HN 0.112 nan 8.210 nan 0.000 0.613 134 P HA -0.008 nan 4.420 nan 0.000 0.255 134 P C 0.607 177.937 177.300 0.051 0.000 1.173 134 P CA 0.501 63.584 63.100 -0.028 0.000 0.780 134 P CB 0.719 32.371 31.700 -0.081 0.000 0.758 135 E N 1.909 122.174 120.200 0.108 0.000 2.333 135 E HA -0.128 4.222 4.350 0.000 0.000 0.200 135 E C 0.534 177.432 176.600 0.498 0.000 1.010 135 E CA 1.130 57.762 56.400 0.386 0.000 0.841 135 E CB -0.236 29.693 29.700 0.382 0.000 0.757 135 E HN 0.651 nan 8.360 nan 0.000 0.508 136 F N -2.878 117.107 119.950 0.058 0.000 3.122 136 F HA 0.478 5.005 4.527 0.000 0.000 0.325 136 F C -1.720 174.063 175.800 -0.028 0.000 1.162 136 F CA -1.451 56.547 58.000 -0.002 0.000 0.876 136 F CB 0.960 39.950 39.000 -0.016 0.000 1.429 136 F HN -0.360 nan 8.300 nan 0.000 0.484 137 I N 1.229 121.853 120.570 0.090 0.000 2.540 137 I HA 0.264 4.434 4.170 0.000 0.000 0.280 137 I C -0.653 175.471 176.117 0.011 0.000 1.083 137 I CA -0.351 60.921 61.300 -0.046 0.000 1.080 137 I CB 1.666 39.625 38.000 -0.068 0.000 1.205 137 I HN 0.552 nan 8.210 nan 0.000 0.459 138 E N 3.778 124.014 120.200 0.061 0.000 2.422 138 E HA 0.481 4.831 4.350 0.000 0.000 0.260 138 E C -0.845 175.721 176.600 -0.058 0.000 1.108 138 E CA -0.198 56.240 56.400 0.063 0.000 0.943 138 E CB 1.325 31.097 29.700 0.121 0.000 0.961 138 E HN 0.292 nan 8.360 nan 0.000 0.443 139 V N 1.906 121.773 119.914 -0.077 0.000 2.612 139 V HA 0.008 4.128 4.120 0.000 0.000 0.301 139 V C -0.513 175.594 176.094 0.020 0.000 1.059 139 V CA -0.833 61.425 62.300 -0.070 0.000 0.886 139 V CB 1.707 33.412 31.823 -0.198 0.000 1.007 139 V HN 0.758 nan 8.190 nan 0.000 0.426 140 D N 2.444 122.866 120.400 0.036 0.000 2.346 140 D HA -0.050 4.590 4.640 0.000 0.000 0.248 140 D C 0.799 177.142 176.300 0.071 0.000 1.173 140 D CA -0.102 53.927 54.000 0.049 0.000 0.878 140 D CB 0.222 41.044 40.800 0.037 0.000 0.919 140 D HN 0.307 nan 8.370 nan 0.000 0.513 141 V N 0.470 120.449 119.914 0.109 0.000 2.596 141 V HA -0.059 4.061 4.120 0.000 0.000 0.260 141 V C 0.313 176.461 176.094 0.089 0.000 0.968 141 V CA 1.041 63.418 62.300 0.128 0.000 1.172 141 V CB -0.498 31.459 31.823 0.224 0.000 1.014 141 V HN 0.390 nan 8.190 nan 0.000 0.468 142 S N 3.572 119.310 115.700 0.064 0.000 2.456 142 S HA 0.213 4.683 4.470 0.000 0.000 0.282 142 S C 1.410 176.033 174.600 0.038 0.000 1.057 142 S CA 0.250 58.478 58.200 0.046 0.000 1.321 142 S CB 0.609 63.833 63.200 0.041 0.000 1.117 142 S HN 0.832 nan 8.310 nan 0.000 0.584 143 G N 1.814 110.638 108.800 0.041 0.000 3.279 143 G HA2 0.268 4.228 3.960 0.000 0.000 0.230 143 G HA3 0.268 4.228 3.960 0.000 0.000 0.230 143 G C 0.015 174.937 174.900 0.036 0.000 1.230 143 G CA 0.159 45.280 45.100 0.035 0.000 0.891 143 G HN 0.230 nan 8.290 nan 0.000 0.518 144 L N 1.280 122.525 121.223 0.036 0.000 2.255 144 L HA 0.412 4.752 4.340 0.000 0.000 0.289 144 L C 0.210 177.092 176.870 0.021 0.000 1.046 144 L CA -0.484 54.375 54.840 0.032 0.000 0.816 144 L CB 0.808 42.886 42.059 0.032 0.000 1.197 144 L HN 0.203 nan 8.230 nan 0.000 0.427 145 E N 3.193 123.405 120.200 0.020 0.000 2.312 145 E HA 0.341 4.691 4.350 0.000 0.000 0.259 145 E C 0.042 176.648 176.600 0.009 0.000 1.122 145 E CA -0.656 55.752 56.400 0.014 0.000 0.922 145 E CB 1.086 30.795 29.700 0.015 0.000 1.109 145 E HN 0.446 nan 8.360 nan 0.000 0.442 146 I N 0.604 121.177 120.570 0.005 0.000 2.664 146 I HA 0.308 4.478 4.170 0.000 0.000 0.284 146 I C 0.854 176.973 176.117 0.004 0.000 1.154 146 I CA 0.556 61.857 61.300 0.001 0.000 1.402 146 I CB -0.383 37.617 38.000 -0.001 0.000 1.395 146 I HN 0.717 nan 8.210 nan 0.000 0.545 147 G N 3.464 112.265 108.800 0.001 0.000 2.179 147 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 147 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 147 G C -0.253 174.656 174.900 0.014 0.000 0.990 147 G CA -0.123 44.980 45.100 0.006 0.000 0.646 147 G HN 0.698 nan 8.290 nan 0.000 0.517 148 D N 0.489 120.898 120.400 0.016 0.000 2.437 148 D HA 0.760 5.400 4.640 0.000 0.000 0.259 148 D C 0.631 176.944 176.300 0.022 0.000 1.118 148 D CA 0.546 54.564 54.000 0.030 0.000 1.017 148 D CB 1.560 42.380 40.800 0.035 0.000 1.120 148 D HN 0.664 nan 8.370 nan 0.000 0.541 149 S N -0.886 114.841 115.700 0.045 0.000 2.596 149 S HA 0.691 5.161 4.470 0.000 0.000 0.270 149 S C -1.155 173.470 174.600 0.042 0.000 1.155 149 S CA -1.003 57.194 58.200 -0.005 0.000 0.827 149 S CB 1.123 64.269 63.200 -0.090 0.000 1.130 149 S HN 0.315 nan 8.310 nan 0.000 0.467 150 L N 2.341 123.546 121.223 -0.029 0.000 2.406 150 L HA 0.531 4.871 4.340 0.000 0.000 0.270 150 L C -0.902 175.977 176.870 0.016 0.000 0.982 150 L CA -0.544 54.348 54.840 0.086 0.000 0.843 150 L CB 1.374 43.510 42.059 0.128 0.000 1.225 150 L HN 0.824 nan 8.230 nan 0.000 0.412 151 H N 1.100 120.210 119.070 0.067 0.000 2.584 151 H HA 0.413 4.969 4.556 -0.000 0.000 0.299 151 H C 0.959 176.311 175.328 0.039 0.000 1.548 151 H CA 0.035 56.117 56.048 0.056 0.000 1.544 151 H CB 0.693 30.479 29.762 0.040 0.000 1.732 151 H HN 0.590 nan 8.280 nan 0.000 0.813 152 A N -0.013 122.906 122.820 0.165 0.000 1.897 152 A HA -0.169 4.151 4.320 0.000 0.000 0.215 152 A C 2.224 179.842 177.584 0.057 0.000 1.181 152 A CA 1.625 53.702 52.037 0.066 0.000 0.620 152 A CB -1.286 17.731 19.000 0.029 0.000 0.821 152 A HN 0.684 nan 8.150 nan 0.000 0.443 153 S N 0.671 116.411 115.700 0.066 0.000 2.423 153 S HA -0.155 4.315 4.470 0.000 0.000 0.238 153 S C -0.020 174.599 174.600 0.031 0.000 1.028 153 S CA 1.173 59.392 58.200 0.030 0.000 1.000 153 S CB -0.595 62.607 63.200 0.004 0.000 0.797 153 S HN 0.609 nan 8.310 nan 0.000 0.487 154 D N 1.529 121.963 120.400 0.055 0.000 2.454 154 D HA 0.654 5.294 4.640 0.000 0.000 0.225 154 D C -0.516 175.803 176.300 0.032 0.000 1.081 154 D CA -0.079 53.949 54.000 0.046 0.000 0.864 154 D CB 1.167 42.010 40.800 0.072 0.000 1.040 154 D HN 0.286 nan 8.370 nan 0.000 0.517 155 L N 0.701 121.930 121.223 0.010 0.000 2.582 155 L HA 0.278 4.618 4.340 0.000 0.000 0.257 155 L C 0.400 177.258 176.870 -0.019 0.000 0.974 155 L CA -0.792 54.042 54.840 -0.010 0.000 0.851 155 L CB 3.198 45.247 42.059 -0.016 0.000 1.424 155 L HN 0.080 nan 8.230 nan 0.000 0.412 156 K N 2.285 122.664 120.400 -0.034 0.000 3.041 156 K HA 0.294 4.614 4.320 0.000 0.000 0.243 156 K C -0.729 175.841 176.600 -0.049 0.000 1.167 156 K CA -0.536 55.728 56.287 -0.039 0.000 1.235 156 K CB -0.218 32.255 32.500 -0.044 0.000 1.205 156 K HN 0.381 nan 8.250 nan 0.000 0.448 157 L N 3.347 124.545 121.223 -0.041 0.000 2.654 157 L HA 0.041 4.381 4.340 0.000 0.000 0.271 157 L C -1.639 175.203 176.870 -0.047 0.000 1.169 157 L CA -0.847 53.967 54.840 -0.044 0.000 0.947 157 L CB -0.785 41.255 42.059 -0.032 0.000 1.232 157 L HN 0.247 nan 8.230 nan 0.000 0.486 158 P HA 0.111 nan 4.420 nan 0.000 0.273 158 P C -2.532 174.742 177.300 -0.044 0.000 1.258 158 P CA -1.037 62.025 63.100 -0.063 0.000 0.802 158 P CB -0.488 31.162 31.700 -0.083 0.000 1.040 159 P HA 0.159 nan 4.420 nan 0.000 0.276 159 P C 0.899 178.185 177.300 -0.023 0.000 1.230 159 P CA 0.830 63.913 63.100 -0.028 0.000 0.776 159 P CB 0.038 31.722 31.700 -0.026 0.000 0.888 160 G N 1.691 110.480 108.800 -0.018 0.000 2.184 160 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 160 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 160 G C 0.007 174.899 174.900 -0.013 0.000 0.975 160 G CA 0.091 45.184 45.100 -0.013 0.000 0.642 160 G HN 0.512 nan 8.290 nan 0.000 0.536 161 V N 1.874 121.776 119.914 -0.019 0.000 2.270 161 V HA 0.493 4.613 4.120 0.000 0.000 0.263 161 V C 0.454 176.534 176.094 -0.022 0.000 1.066 161 V CA -0.163 62.125 62.300 -0.020 0.000 0.857 161 V CB 0.614 32.421 31.823 -0.026 0.000 1.099 161 V HN 0.631 nan 8.190 nan 0.000 0.476 162 E N 5.286 125.473 120.200 -0.021 0.000 2.277 162 E HA 0.636 4.986 4.350 0.000 0.000 0.274 162 E C -0.106 176.477 176.600 -0.029 0.000 1.022 162 E CA -0.863 55.524 56.400 -0.022 0.000 0.853 162 E CB 1.800 31.489 29.700 -0.018 0.000 1.086 162 E HN 0.638 nan 8.360 nan 0.000 0.397 163 L N 0.059 121.264 121.223 -0.030 0.000 2.436 163 L HA 0.581 4.921 4.340 0.000 0.000 0.265 163 L C 0.415 177.259 176.870 -0.043 0.000 1.168 163 L CA -0.397 54.419 54.840 -0.039 0.000 0.815 163 L CB 1.115 43.153 42.059 -0.035 0.000 1.109 163 L HN 0.755 nan 8.230 nan 0.000 0.462 164 A N 2.927 125.711 122.820 -0.060 0.000 2.140 164 A HA 0.283 4.603 4.320 0.000 0.000 0.209 164 A C 1.071 178.628 177.584 -0.045 0.000 1.181 164 A CA 0.570 52.571 52.037 -0.060 0.000 0.824 164 A CB -0.319 18.625 19.000 -0.094 0.000 0.879 164 A HN 0.748 nan 8.150 nan 0.000 0.480 165 V N -1.821 118.067 119.914 -0.043 0.000 3.799 165 V HA 0.459 4.579 4.120 0.000 0.000 0.273 165 V C 0.808 176.898 176.094 -0.008 0.000 0.973 165 V CA -0.013 62.275 62.300 -0.021 0.000 0.979 165 V CB 0.186 31.991 31.823 -0.030 0.000 1.242 165 V HN 0.260 nan 8.190 nan 0.000 0.426 166 S N 0.497 116.202 115.700 0.008 0.000 2.610 166 S HA 0.456 4.926 4.470 0.000 0.000 0.273 166 S C -1.148 173.463 174.600 0.019 0.000 1.274 166 S CA -0.957 57.253 58.200 0.017 0.000 1.023 166 S CB 1.039 64.259 63.200 0.034 0.000 0.962 166 S HN 0.820 nan 8.310 nan 0.000 0.523 167 P HA 0.020 nan 4.420 nan 0.000 0.226 167 P C 0.456 177.778 177.300 0.037 0.000 1.153 167 P CA 0.851 63.961 63.100 0.018 0.000 0.777 167 P CB 0.253 31.956 31.700 0.004 0.000 0.794 168 E N 0.030 120.261 120.200 0.052 0.000 2.127 168 E HA -0.021 4.329 4.350 0.000 0.000 0.191 168 E C 0.637 177.356 176.600 0.198 0.000 0.964 168 E CA 0.101 56.557 56.400 0.093 0.000 0.832 168 E CB -0.613 29.127 29.700 0.068 0.000 0.790 168 E HN 0.148 nan 8.360 nan 0.000 0.465 169 E N 1.482 121.759 120.200 0.128 0.000 2.765 169 E HA -0.087 4.263 4.350 0.000 0.000 0.256 169 E C -0.529 176.143 176.600 0.121 0.000 0.935 169 E CA 0.220 56.694 56.400 0.124 0.000 0.954 169 E CB 0.238 29.983 29.700 0.075 0.000 0.908 169 E HN 0.091 nan 8.360 nan 0.000 0.500 170 T N 3.029 117.634 114.554 0.084 0.000 2.907 170 T HA 0.200 4.550 4.350 0.000 0.000 0.298 170 T C 1.234 175.991 174.700 0.095 0.000 1.017 170 T CA -0.809 61.246 62.100 -0.076 0.000 1.118 170 T CB 0.571 69.277 68.868 -0.270 0.000 0.948 170 T HN 0.421 nan 8.240 nan 0.000 0.531 171 I N 1.543 122.163 120.570 0.083 0.000 2.731 171 I HA 0.404 4.574 4.170 0.000 0.000 0.260 171 I C 1.417 177.678 176.117 0.239 0.000 1.138 171 I CA 0.465 61.909 61.300 0.240 0.000 1.461 171 I CB -1.419 36.737 38.000 0.260 0.000 1.128 171 I HN 0.972 nan 8.210 nan 0.000 0.438 172 A N -0.194 122.673 122.820 0.078 0.000 2.467 172 A HA 0.866 5.186 4.320 0.000 0.000 0.301 172 A C -1.681 175.855 177.584 -0.081 0.000 1.126 172 A CA 0.125 52.120 52.037 -0.070 0.000 0.632 172 A CB 0.983 19.826 19.000 -0.262 0.000 1.331 172 A HN 0.303 nan 8.150 nan 0.000 0.482 173 A N -1.057 121.699 122.820 -0.106 0.000 2.590 173 A HA 0.627 4.947 4.320 0.000 0.000 0.294 173 A C -1.497 176.045 177.584 -0.070 0.000 1.046 173 A CA -0.164 51.830 52.037 -0.071 0.000 0.684 173 A CB 0.493 19.452 19.000 -0.069 0.000 1.279 173 A HN 1.796 nan 8.150 nan 0.000 0.415 174 V N 1.364 121.253 119.914 -0.042 0.000 2.509 174 V HA 0.626 4.746 4.120 0.000 0.000 0.284 174 V C 0.238 176.313 176.094 -0.031 0.000 1.047 174 V CA 0.061 62.340 62.300 -0.036 0.000 0.952 174 V CB 1.252 33.064 31.823 -0.019 0.000 0.988 174 V HN 1.612 nan 8.190 nan 0.000 0.469 175 V N 3.737 123.632 119.914 -0.033 0.000 2.876 175 V HA 0.755 4.875 4.120 0.000 0.000 0.312 175 V C -2.842 173.239 176.094 -0.022 0.000 1.085 175 V CA -2.757 59.526 62.300 -0.027 0.000 0.945 175 V CB 2.145 33.949 31.823 -0.033 0.000 1.017 175 V HN 0.671 nan 8.190 nan 0.000 0.428 176 P HA 0.305 nan 4.420 nan 0.000 0.268 176 P C -2.788 174.502 177.300 -0.016 0.000 1.208 176 P CA -0.434 62.658 63.100 -0.014 0.000 0.777 176 P CB -0.244 31.450 31.700 -0.010 0.000 0.875 177 P HA 0.221 nan 4.420 nan 0.000 0.300 177 P C -0.686 176.607 177.300 -0.013 0.000 1.356 177 P CA -0.677 62.414 63.100 -0.015 0.000 0.823 177 P CB 0.564 32.256 31.700 -0.014 0.000 0.934 178 E N 3.018 123.210 120.200 -0.014 0.000 2.392 178 E HA 0.325 4.675 4.350 0.000 0.000 0.264 178 E C -0.314 176.280 176.600 -0.010 0.000 1.024 178 E CA -0.372 56.021 56.400 -0.012 0.000 0.903 178 E CB 0.480 30.173 29.700 -0.012 0.000 0.963 178 E HN 0.443 nan 8.360 nan 0.000 0.432 179 D N 1.106 121.500 120.400 -0.009 0.000 2.812 179 D HA 0.023 4.663 4.640 0.000 0.000 0.318 179 D C 0.693 176.989 176.300 -0.007 0.000 1.234 179 D CA -0.235 53.760 54.000 -0.008 0.000 0.989 179 D CB 0.638 41.434 40.800 -0.007 0.000 1.442 179 D HN 0.323 nan 8.370 nan 0.000 0.537 180 V N -1.606 118.305 119.914 -0.006 0.000 2.591 180 V HA 0.018 4.138 4.120 0.000 0.000 0.249 180 V C 1.650 177.741 176.094 -0.005 0.000 1.053 180 V CA 1.240 63.537 62.300 -0.005 0.000 1.068 180 V CB -0.743 31.077 31.823 -0.005 0.000 0.689 180 V HN 0.519 nan 8.190 nan 0.000 0.462 181 E N 1.242 121.440 120.200 -0.004 0.000 2.153 181 E HA -0.226 4.124 4.350 0.000 0.000 0.194 181 E C 2.053 178.651 176.600 -0.004 0.000 0.988 181 E CA 1.409 57.807 56.400 -0.004 0.000 0.811 181 E CB -0.238 29.460 29.700 -0.004 0.000 0.746 181 E HN 0.701 nan 8.360 nan 0.000 0.466 182 K N 1.012 121.409 120.400 -0.005 0.000 2.147 182 K HA -0.096 4.224 4.320 0.000 0.000 0.205 182 K C 2.293 178.890 176.600 -0.004 0.000 1.049 182 K CA 0.551 56.835 56.287 -0.005 0.000 0.936 182 K CB -0.057 32.439 32.500 -0.006 0.000 0.722 182 K HN 0.063 nan 8.250 nan 0.000 0.446 183 L N 0.232 121.452 121.223 -0.005 0.000 2.042 183 L HA -0.219 4.121 4.340 0.000 0.000 0.210 183 L C 2.586 179.454 176.870 -0.004 0.000 1.076 183 L CA 1.329 56.166 54.840 -0.004 0.000 0.749 183 L CB -0.682 41.375 42.059 -0.004 0.000 0.893 183 L HN 0.253 nan 8.230 nan 0.000 0.432 184 A N -0.002 122.816 122.820 -0.003 0.000 1.892 184 A HA -0.300 4.020 4.320 0.000 0.000 0.218 184 A C 2.202 179.785 177.584 -0.003 0.000 1.188 184 A CA 2.261 54.296 52.037 -0.003 0.000 0.631 184 A CB -0.546 18.453 19.000 -0.003 0.000 0.822 184 A HN 0.411 nan 8.150 nan 0.000 0.447 185 E N -0.096 120.102 120.200 -0.003 0.000 2.047 185 E HA -0.141 4.209 4.350 0.000 0.000 0.191 185 E C 1.935 178.534 176.600 -0.003 0.000 0.987 185 E CA 1.586 57.984 56.400 -0.003 0.000 0.799 185 E CB -0.212 29.486 29.700 -0.003 0.000 0.752 185 E HN 0.733 nan 8.360 nan 0.000 0.449 186 E N 0.014 120.212 120.200 -0.003 0.000 2.012 186 E HA -0.226 4.124 4.350 0.000 0.000 0.197 186 E C 2.076 178.674 176.600 -0.003 0.000 1.007 186 E CA 1.248 57.646 56.400 -0.003 0.000 0.816 186 E CB -0.325 29.372 29.700 -0.004 0.000 0.762 186 E HN 0.348 nan 8.360 nan 0.000 0.451 187 A N 1.138 123.956 122.820 -0.003 0.000 2.070 187 A HA -0.055 4.265 4.320 0.000 0.000 0.220 187 A C 2.235 179.817 177.584 -0.003 0.000 1.159 187 A CA 1.520 53.555 52.037 -0.003 0.000 0.656 187 A CB -0.520 18.478 19.000 -0.003 0.000 0.800 187 A HN 0.294 nan 8.150 nan 0.000 0.453 188 A N 0.344 123.162 122.820 -0.002 0.000 1.826 188 A HA 0.429 4.749 4.320 0.000 0.000 0.214 188 A C 1.805 179.388 177.584 -0.002 0.000 1.212 188 A CA 1.198 53.233 52.037 -0.002 0.000 0.605 188 A CB -1.257 17.742 19.000 -0.002 0.000 0.861 188 A HN 1.077 nan 8.150 nan 0.000 0.447 189 A N 0.000 122.819 122.820 -0.002 0.000 2.254 189 A HA 0.000 4.320 4.320 0.000 0.000 0.244 189 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 189 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486