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 1vbb_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.703 177.584 0.198 0.000 1.274 6 A CA 0.000 52.109 52.037 0.120 0.000 0.836 6 A CB 0.000 19.047 19.000 0.077 0.000 0.831 7 C N -1.821 117.553 119.300 0.123 0.000 5.885 7 C HA -0.191 4.269 4.460 -0.000 0.000 0.328 7 C C 1.909 176.847 174.990 -0.087 0.000 2.433 7 C CA 2.601 61.648 59.018 0.047 0.000 2.197 7 C CB -1.306 26.503 27.740 0.114 0.000 3.236 7 C HN 2.826 nan 8.230 nan 0.000 0.260 8 G N -3.073 105.624 108.800 -0.171 0.000 4.718 8 G HA2 0.291 4.251 3.960 -0.000 0.000 0.221 8 G HA3 0.291 4.251 3.960 -0.000 0.000 0.221 8 G C -0.329 174.419 174.900 -0.253 0.000 0.720 8 G CA 0.040 45.016 45.100 -0.208 0.000 1.094 8 G HN 0.505 nan 8.290 nan 0.000 0.760 9 Y N 1.356 121.652 120.300 -0.007 0.000 2.330 9 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 9 Y C 1.010 176.906 175.900 -0.006 0.000 1.278 9 Y CA 0.862 58.958 58.100 -0.007 0.000 1.453 9 Y CB 1.468 39.923 38.460 -0.008 0.000 1.342 9 Y HN 0.203 nan 8.280 nan 0.000 0.590 10 S N -0.263 115.538 115.700 0.168 0.000 2.547 10 S HA 0.186 4.656 4.470 -0.000 0.000 0.270 10 S C -0.058 174.583 174.600 0.069 0.000 1.150 10 S CA -0.792 57.458 58.200 0.084 0.000 0.850 10 S CB 1.334 64.557 63.200 0.038 0.000 1.118 10 S HN 0.674 nan 8.310 nan 0.000 0.461 11 D N 1.142 121.570 120.400 0.046 0.000 2.310 11 D HA 0.049 4.689 4.640 -0.000 0.000 0.212 11 D C 1.647 177.963 176.300 0.028 0.000 0.965 11 D CA 1.160 55.180 54.000 0.034 0.000 0.879 11 D CB 0.217 41.033 40.800 0.025 0.000 0.921 11 D HN 0.561 nan 8.370 nan 0.000 0.510 12 R N -1.063 119.452 120.500 0.025 0.000 2.265 12 R HA 0.208 4.548 4.340 -0.000 0.000 0.194 12 R C -0.128 176.183 176.300 0.018 0.000 0.931 12 R CA 0.075 56.185 56.100 0.018 0.000 1.032 12 R CB 1.252 31.558 30.300 0.011 0.000 0.980 12 R HN -0.025 nan 8.270 nan 0.000 0.497 13 V N 3.020 122.949 119.914 0.025 0.000 2.326 13 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 13 V C -0.491 175.622 176.094 0.031 0.000 1.015 13 V CA -0.521 61.791 62.300 0.021 0.000 0.823 13 V CB 1.400 33.232 31.823 0.015 0.000 1.009 13 V HN 0.106 nan 8.190 nan 0.000 0.436 14 L N 4.107 125.337 121.223 0.012 0.000 2.370 14 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 14 L C -0.491 176.363 176.870 -0.026 0.000 1.002 14 L CA -0.618 54.225 54.840 0.005 0.000 0.818 14 L CB 2.385 44.443 42.059 -0.001 0.000 1.325 14 L HN 0.574 nan 8.230 nan 0.000 0.418 15 Q N 2.600 122.390 119.800 -0.016 0.000 2.325 15 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 15 Q C -1.840 174.146 176.000 -0.025 0.000 1.020 15 Q CA -0.582 55.199 55.803 -0.036 0.000 0.785 15 Q CB 1.821 30.553 28.738 -0.010 0.000 1.259 15 Q HN 0.582 nan 8.270 nan 0.000 0.452 16 L N 3.437 124.624 121.223 -0.059 0.000 2.287 16 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 16 L C -0.565 176.379 176.870 0.122 0.000 1.022 16 L CA -0.495 54.368 54.840 0.038 0.000 0.814 16 L CB 1.908 43.979 42.059 0.019 0.000 1.217 16 L HN 0.593 nan 8.230 nan 0.000 0.420 17 T N 4.832 119.470 114.554 0.140 0.000 2.809 17 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 17 T C -0.397 174.369 174.700 0.109 0.000 0.992 17 T CA -0.379 61.803 62.100 0.137 0.000 0.957 17 T CB 1.292 70.197 68.868 0.060 0.000 0.942 17 T HN 0.300 nan 8.240 nan 0.000 0.439 18 L N 2.759 124.036 121.223 0.089 0.000 2.438 18 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 18 L C 1.054 177.880 176.870 -0.074 0.000 0.972 18 L CA -0.495 54.295 54.840 -0.084 0.000 0.831 18 L CB 1.600 43.433 42.059 -0.378 0.000 1.273 18 L HN 0.940 nan 8.230 nan 0.000 0.405 19 G N 3.350 112.117 108.800 -0.055 0.000 2.622 19 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.307 19 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.307 19 G C 0.497 175.386 174.900 -0.018 0.000 1.226 19 G CA 0.694 45.770 45.100 -0.041 0.000 0.997 19 G HN 0.930 nan 8.290 nan 0.000 0.551 20 N N 1.124 119.811 118.700 -0.022 0.000 2.313 20 N HA 0.271 5.011 4.740 -0.000 0.000 0.207 20 N C 0.509 176.022 175.510 0.005 0.000 1.141 20 N CA 1.012 54.059 53.050 -0.007 0.000 0.830 20 N CB 0.095 38.577 38.487 -0.009 0.000 1.008 20 N HN 1.198 nan 8.380 nan 0.000 0.481 21 S N -1.327 114.391 115.700 0.030 0.000 2.473 21 S HA 0.642 5.112 4.470 -0.000 0.000 0.307 21 S C -0.546 174.137 174.600 0.138 0.000 1.094 21 S CA -0.607 57.646 58.200 0.087 0.000 1.070 21 S CB 1.893 65.194 63.200 0.169 0.000 1.019 21 S HN 0.031 nan 8.310 nan 0.000 0.480 22 T N 3.316 117.896 114.554 0.043 0.000 2.848 22 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 22 T C -0.570 174.044 174.700 -0.143 0.000 0.995 22 T CA -0.475 61.617 62.100 -0.012 0.000 0.970 22 T CB 0.639 69.499 68.868 -0.014 0.000 0.976 22 T HN 0.665 nan 8.240 nan 0.000 0.441 23 I N 3.549 123.962 120.570 -0.262 0.000 2.404 23 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 23 I C 0.685 176.651 176.117 -0.252 0.000 0.992 23 I CA -0.748 60.326 61.300 -0.376 0.000 1.149 23 I CB 1.877 39.424 38.000 -0.755 0.000 1.315 23 I HN 0.637 nan 8.210 nan 0.000 0.446 24 T N 1.104 115.551 114.554 -0.178 0.000 2.888 24 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 24 T C -0.392 174.253 174.700 -0.092 0.000 1.017 24 T CA -0.706 61.325 62.100 -0.115 0.000 1.022 24 T CB 2.076 70.903 68.868 -0.068 0.000 1.013 24 T HN 0.577 nan 8.240 nan 0.000 0.465 25 T N 1.219 115.740 114.554 -0.056 0.000 3.032 25 T HA 0.340 4.690 4.350 -0.000 0.000 0.312 25 T C 0.078 174.774 174.700 -0.007 0.000 1.078 25 T CA -0.597 61.496 62.100 -0.012 0.000 1.028 25 T CB 1.812 70.704 68.868 0.040 0.000 1.091 25 T HN 0.724 nan 8.240 nan 0.000 0.457 26 Q N 2.192 121.988 119.800 -0.007 0.000 2.282 26 Q HA 0.231 4.571 4.340 -0.000 0.000 0.206 26 Q C -0.016 175.982 176.000 -0.003 0.000 0.878 26 Q CA 0.305 56.103 55.803 -0.007 0.000 0.944 26 Q CB 0.804 29.534 28.738 -0.013 0.000 1.100 26 Q HN 0.673 nan 8.270 nan 0.000 0.509 27 E N 0.649 120.850 120.200 0.000 0.000 4.129 27 E HA 0.341 4.691 4.350 -0.000 0.000 0.222 27 E C -1.154 175.448 176.600 0.003 0.000 1.179 27 E CA -0.341 56.059 56.400 0.000 0.000 1.334 27 E CB 1.233 30.930 29.700 -0.005 0.000 1.202 27 E HN 0.150 nan 8.360 nan 0.000 0.428 28 A N 0.753 123.579 122.820 0.011 0.000 2.286 28 A HA 0.704 5.024 4.320 -0.000 0.000 0.286 28 A C 0.394 177.982 177.584 0.006 0.000 1.097 28 A CA -0.257 51.788 52.037 0.014 0.000 0.821 28 A CB 0.743 19.760 19.000 0.029 0.000 1.076 28 A HN 0.375 nan 8.150 nan 0.000 0.490 29 A N 2.414 125.233 122.820 -0.001 0.000 3.232 29 A HA 0.523 4.843 4.320 -0.000 0.000 0.312 29 A C 0.577 178.160 177.584 -0.002 0.000 1.185 29 A CA -0.241 51.795 52.037 -0.001 0.000 1.011 29 A CB -1.002 17.995 19.000 -0.005 0.000 1.096 29 A HN 1.148 nan 8.150 nan 0.000 0.543 30 N N 0.173 118.878 118.700 0.007 0.000 2.615 30 N HA -0.212 4.528 4.740 -0.000 0.000 0.167 30 N C -0.119 175.395 175.510 0.007 0.000 0.858 30 N CA 1.540 54.596 53.050 0.010 0.000 0.890 30 N CB -0.794 37.697 38.487 0.006 0.000 0.837 30 N HN 1.328 nan 8.380 nan 0.000 0.671 31 S N -1.480 114.225 115.700 0.008 0.000 2.541 31 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 31 S C -0.870 173.720 174.600 -0.018 0.000 1.133 31 S CA -0.768 57.431 58.200 -0.002 0.000 0.876 31 S CB 1.943 65.160 63.200 0.028 0.000 1.105 31 S HN 0.495 nan 8.310 nan 0.000 0.470 32 V N 2.085 121.960 119.914 -0.065 0.000 2.439 32 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 32 V C -0.451 175.576 176.094 -0.111 0.000 1.039 32 V CA -0.585 61.657 62.300 -0.096 0.000 0.913 32 V CB 1.592 33.318 31.823 -0.163 0.000 0.983 32 V HN 0.811 nan 8.190 nan 0.000 0.460 33 V N 4.796 124.667 119.914 -0.072 0.000 2.294 33 V HA 0.473 4.593 4.120 -0.000 0.000 0.272 33 V C 0.699 176.730 176.094 -0.106 0.000 1.027 33 V CA -0.808 61.433 62.300 -0.097 0.000 0.823 33 V CB 1.174 33.040 31.823 0.072 0.000 1.030 33 V HN 0.995 nan 8.190 nan 0.000 0.457 34 A N 4.547 127.247 122.820 -0.199 0.000 2.553 34 A HA 0.285 4.605 4.320 -0.000 0.000 0.258 34 A C 0.463 178.006 177.584 -0.069 0.000 1.069 34 A CA 0.372 52.253 52.037 -0.260 0.000 0.767 34 A CB -0.898 17.911 19.000 -0.318 0.000 0.997 34 A HN 1.099 nan 8.150 nan 0.000 0.512 35 Y N 0.378 120.740 120.300 0.103 0.000 4.409 35 Y HA -0.279 4.271 4.550 -0.000 0.000 0.228 35 Y C 1.696 177.648 175.900 0.087 0.000 1.108 35 Y CA 1.406 59.570 58.100 0.106 0.000 1.955 35 Y CB -1.815 36.724 38.460 0.131 0.000 1.615 35 Y HN 2.171 nan 8.280 nan 0.000 0.665 36 G N -0.635 108.264 108.800 0.164 0.000 2.155 36 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 36 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 36 G C 0.237 175.242 174.900 0.175 0.000 0.983 36 G CA 0.246 45.435 45.100 0.150 0.000 0.676 36 G HN 0.351 nan 8.290 nan 0.000 0.528 37 R N -0.388 120.222 120.500 0.184 0.000 2.310 37 R HA 0.235 4.575 4.340 -0.000 0.000 0.324 37 R C -0.018 176.377 176.300 0.158 0.000 0.955 37 R CA -0.812 55.400 56.100 0.187 0.000 0.830 37 R CB 0.861 31.273 30.300 0.188 0.000 1.154 37 R HN 0.337 nan 8.270 nan 0.000 0.458 38 W N 5.431 126.752 121.300 0.035 0.000 2.170 38 W HA 0.149 4.809 4.660 0.000 0.000 0.336 38 W C -1.944 174.573 176.519 -0.003 0.000 1.283 38 W CA -1.468 55.879 57.345 0.005 0.000 1.224 38 W CB 0.776 30.232 29.460 -0.007 0.000 1.132 38 W HN 0.307 nan 8.180 nan 0.000 0.571 39 P HA -0.088 nan 4.420 nan 0.000 0.263 39 P C -1.021 176.284 177.300 0.008 0.000 1.175 39 P CA 0.954 63.979 63.100 -0.124 0.000 0.761 39 P CB 0.434 31.967 31.700 -0.279 0.000 0.794 40 E N 1.366 121.533 120.200 -0.056 0.000 2.413 40 E HA 0.486 4.836 4.350 -0.000 0.000 0.277 40 E C -1.145 175.365 176.600 -0.149 0.000 0.958 40 E CA -0.909 55.465 56.400 -0.044 0.000 0.779 40 E CB 0.723 30.469 29.700 0.077 0.000 1.278 40 E HN 0.050 nan 8.360 nan 0.000 0.456 41 F N 0.978 120.920 119.950 -0.014 0.000 2.444 41 F HA 0.263 4.790 4.527 -0.000 0.000 0.331 41 F C 0.919 176.692 175.800 -0.046 0.000 1.167 41 F CA -0.391 57.578 58.000 -0.052 0.000 1.262 41 F CB 0.498 39.471 39.000 -0.045 0.000 1.196 41 F HN 0.333 nan 8.300 nan 0.000 0.583 42 I N 2.999 123.662 120.570 0.155 0.000 2.664 42 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 42 I C 0.417 176.578 176.117 0.072 0.000 1.154 42 I CA 0.164 61.505 61.300 0.068 0.000 1.402 42 I CB 0.055 38.063 38.000 0.014 0.000 1.395 42 I HN 0.430 nan 8.210 nan 0.000 0.545 43 R N 4.588 125.124 120.500 0.060 0.000 2.590 43 R HA 0.008 4.348 4.340 -0.000 0.000 0.274 43 R C 0.852 177.169 176.300 0.027 0.000 1.061 43 R CA -0.405 55.721 56.100 0.044 0.000 1.081 43 R CB 0.464 30.790 30.300 0.044 0.000 0.984 43 R HN 0.520 nan 8.270 nan 0.000 0.448 44 D N 1.404 121.815 120.400 0.018 0.000 2.203 44 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 44 D C 1.014 177.323 176.300 0.015 0.000 0.997 44 D CA 1.584 55.592 54.000 0.012 0.000 0.863 44 D CB -0.080 40.724 40.800 0.007 0.000 0.928 44 D HN 0.624 nan 8.370 nan 0.000 0.458 45 D N -0.290 120.121 120.400 0.018 0.000 2.328 45 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 45 D C 0.868 177.181 176.300 0.022 0.000 1.066 45 D CA 0.283 54.295 54.000 0.019 0.000 0.861 45 D CB -0.201 40.610 40.800 0.018 0.000 0.912 45 D HN 0.239 nan 8.370 nan 0.000 0.521 46 E N -0.505 119.710 120.200 0.024 0.000 2.641 46 E HA 0.289 4.639 4.350 -0.000 0.000 0.224 46 E C 0.135 176.750 176.600 0.024 0.000 0.951 46 E CA -0.306 56.110 56.400 0.027 0.000 1.102 46 E CB 1.180 30.901 29.700 0.035 0.000 1.091 46 E HN 0.247 nan 8.360 nan 0.000 0.507 47 A N 1.552 124.384 122.820 0.020 0.000 2.511 47 A HA 0.051 4.371 4.320 -0.000 0.000 0.242 47 A C 0.594 178.189 177.584 0.017 0.000 1.069 47 A CA 0.280 52.326 52.037 0.015 0.000 0.763 47 A CB 0.243 19.250 19.000 0.013 0.000 1.001 47 A HN 0.258 nan 8.150 nan 0.000 0.498 48 N N 1.391 120.100 118.700 0.016 0.000 2.782 48 N HA 0.106 4.846 4.740 -0.000 0.000 0.244 48 N C -1.854 173.674 175.510 0.029 0.000 1.029 48 N CA -0.129 52.935 53.050 0.024 0.000 0.999 48 N CB 0.078 38.581 38.487 0.026 0.000 1.634 48 N HN 0.531 nan 8.380 nan 0.000 0.478 49 P HA 0.029 nan 4.420 nan 0.000 0.267 49 P C 0.948 178.271 177.300 0.040 0.000 1.209 49 P CA 0.113 63.240 63.100 0.044 0.000 0.763 49 P CB 1.183 32.909 31.700 0.042 0.000 0.816 50 V N -0.213 119.728 119.914 0.045 0.000 3.129 50 V HA -0.025 4.095 4.120 -0.000 0.000 0.259 50 V C 0.652 176.768 176.094 0.036 0.000 1.116 50 V CA 0.488 62.810 62.300 0.036 0.000 1.127 50 V CB -1.093 30.750 31.823 0.034 0.000 0.742 50 V HN 0.545 nan 8.190 nan 0.000 0.474 51 D N 1.096 121.526 120.400 0.050 0.000 2.389 51 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 51 D C 0.256 176.583 176.300 0.046 0.000 1.128 51 D CA -0.366 53.666 54.000 0.053 0.000 0.884 51 D CB 1.100 41.946 40.800 0.077 0.000 1.194 51 D HN 0.372 nan 8.370 nan 0.000 0.441 52 Q N 2.572 122.395 119.800 0.038 0.000 2.339 52 Q HA 0.087 4.427 4.340 -0.000 0.000 0.308 52 Q C -2.236 173.787 176.000 0.039 0.000 1.097 52 Q CA -0.603 55.216 55.803 0.027 0.000 1.007 52 Q CB 0.139 28.889 28.738 0.021 0.000 1.051 52 Q HN 0.297 nan 8.270 nan 0.000 0.381 53 P HA 0.119 nan 4.420 nan 0.000 0.272 53 P C -0.968 176.357 177.300 0.041 0.000 1.230 53 P CA -0.264 62.852 63.100 0.026 0.000 0.788 53 P CB 0.645 32.343 31.700 -0.005 0.000 0.949 54 T N 1.069 115.665 114.554 0.069 0.000 2.767 54 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 54 T C -0.145 174.641 174.700 0.144 0.000 0.973 54 T CA -0.515 61.647 62.100 0.103 0.000 0.996 54 T CB 0.522 69.472 68.868 0.137 0.000 0.927 54 T HN 0.308 nan 8.240 nan 0.000 0.456 55 E N 3.421 123.688 120.200 0.111 0.000 2.489 55 E HA 0.199 4.549 4.350 -0.000 0.000 0.232 55 E C -1.692 175.007 176.600 0.165 0.000 0.990 55 E CA -1.926 54.568 56.400 0.158 0.000 0.768 55 E CB 1.103 30.818 29.700 0.025 0.000 1.270 55 E HN 0.395 nan 8.360 nan 0.000 0.423 56 P HA -0.130 nan 4.420 nan 0.000 0.228 56 P C 0.327 177.715 177.300 0.147 0.000 1.151 56 P CA 0.733 63.933 63.100 0.166 0.000 0.770 56 P CB 0.261 32.073 31.700 0.186 0.000 0.786 57 D N -0.518 119.984 120.400 0.170 0.000 3.740 57 D HA -0.284 4.356 4.640 -0.000 0.000 0.147 57 D C 1.351 177.708 176.300 0.096 0.000 0.885 57 D CA 2.926 57.008 54.000 0.136 0.000 1.051 57 D CB -1.066 39.795 40.800 0.103 0.000 0.480 57 D HN -0.026 nan 8.370 nan 0.000 0.469 58 V N -2.062 117.888 119.914 0.061 0.000 2.546 58 V HA -0.081 4.039 4.120 -0.000 0.000 0.254 58 V C 2.329 178.446 176.094 0.039 0.000 1.076 58 V CA 3.096 65.415 62.300 0.031 0.000 1.087 58 V CB -1.578 30.257 31.823 0.020 0.000 0.674 58 V HN 0.685 nan 8.190 nan 0.000 0.470 59 A N 0.986 123.851 122.820 0.074 0.000 2.067 59 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 59 A C 2.354 180.042 177.584 0.173 0.000 1.158 59 A CA 2.231 54.328 52.037 0.100 0.000 0.661 59 A CB -0.667 18.393 19.000 0.099 0.000 0.801 59 A HN 0.837 nan 8.150 nan 0.000 0.452 60 T N -5.907 108.770 114.554 0.205 0.000 2.989 60 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 60 T C 0.617 175.458 174.700 0.234 0.000 0.981 60 T CA 0.434 62.743 62.100 0.349 0.000 0.980 60 T CB -0.517 68.631 68.868 0.467 0.000 1.133 60 T HN 0.198 nan 8.240 nan 0.000 0.489 61 C N 4.316 123.670 119.300 0.090 0.000 2.484 61 C HA 0.711 5.171 4.460 -0.000 0.000 0.494 61 C C 0.666 175.549 174.990 -0.178 0.000 1.052 61 C CA -1.222 57.765 59.018 -0.052 0.000 1.307 61 C CB -2.364 25.354 27.740 -0.037 0.000 1.464 61 C HN 0.651 nan 8.230 nan 0.000 0.564 62 R N -0.710 119.617 120.500 -0.287 0.000 2.781 62 R HA 0.645 4.985 4.340 -0.000 0.000 0.269 62 R C -1.421 174.519 176.300 -0.600 0.000 1.025 62 R CA -0.828 55.014 56.100 -0.430 0.000 0.914 62 R CB 0.660 30.762 30.300 -0.331 0.000 1.236 62 R HN 0.043 nan 8.270 nan 0.000 0.465 63 F N 1.665 121.418 119.950 -0.328 0.000 2.438 63 F HA 0.296 4.823 4.527 -0.000 0.000 0.360 63 F C -0.441 175.141 175.800 -0.363 0.000 1.118 63 F CA -0.049 57.783 58.000 -0.280 0.000 1.164 63 F CB 0.370 39.269 39.000 -0.168 0.000 1.131 63 F HN 0.280 nan 8.300 nan 0.000 0.527 64 Y N 1.332 121.692 120.300 0.101 0.000 2.326 64 Y HA 0.343 4.893 4.550 -0.000 0.000 0.337 64 Y C 0.616 176.524 175.900 0.013 0.000 1.023 64 Y CA -0.851 57.273 58.100 0.041 0.000 1.143 64 Y CB 0.961 39.418 38.460 -0.005 0.000 1.183 64 Y HN 0.383 nan 8.280 nan 0.000 0.485 65 T N 5.604 120.237 114.554 0.131 0.000 2.744 65 T HA 0.431 4.780 4.350 -0.000 0.000 0.291 65 T C 0.258 174.961 174.700 0.005 0.000 0.957 65 T CA -0.665 61.451 62.100 0.027 0.000 1.002 65 T CB 0.077 68.943 68.868 -0.004 0.000 0.919 65 T HN 0.376 nan 8.240 nan 0.000 0.468 66 L N 2.004 123.185 121.223 -0.070 0.000 2.475 66 L HA 0.347 4.687 4.340 -0.000 0.000 0.253 66 L C 0.628 177.466 176.870 -0.052 0.000 1.198 66 L CA -1.106 53.686 54.840 -0.080 0.000 0.814 66 L CB 0.285 42.226 42.059 -0.196 0.000 1.134 66 L HN 0.475 nan 8.230 nan 0.000 0.478 67 D N 0.782 121.177 120.400 -0.008 0.000 2.493 67 D HA 0.016 4.655 4.640 -0.000 0.000 0.240 67 D C 0.025 176.328 176.300 0.004 0.000 1.142 67 D CA 0.371 54.377 54.000 0.010 0.000 0.872 67 D CB 0.624 41.446 40.800 0.036 0.000 1.173 67 D HN 0.439 nan 8.370 nan 0.000 0.467 68 T N 1.487 116.033 114.554 -0.013 0.000 2.928 68 T HA 0.261 4.611 4.350 -0.000 0.000 0.305 68 T C 0.513 175.212 174.700 -0.001 0.000 1.035 68 T CA -0.512 61.570 62.100 -0.030 0.000 1.145 68 T CB 0.545 69.394 68.868 -0.032 0.000 0.963 68 T HN 0.209 nan 8.240 nan 0.000 0.545 69 V N 1.984 121.871 119.914 -0.044 0.000 2.732 69 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 69 V C -0.179 175.914 176.094 -0.001 0.000 1.053 69 V CA -1.201 61.087 62.300 -0.020 0.000 0.957 69 V CB 1.651 33.367 31.823 -0.178 0.000 1.018 69 V HN 0.635 nan 8.190 nan 0.000 0.452 70 M N 3.627 123.316 119.600 0.149 0.000 2.238 70 M HA 0.337 4.817 4.480 -0.000 0.000 0.350 70 M C -0.944 175.621 176.300 0.442 0.000 1.138 70 M CA -0.246 55.181 55.300 0.211 0.000 1.040 70 M CB 1.394 34.101 32.600 0.178 0.000 1.639 70 M HN 1.023 nan 8.290 nan 0.000 0.451 71 W N 4.012 125.428 121.300 0.193 0.000 2.332 71 W HA 0.641 5.301 4.660 -0.000 0.000 0.306 71 W C -0.489 176.169 176.519 0.231 0.000 1.149 71 W CA -0.696 56.854 57.345 0.341 0.000 1.271 71 W CB 0.826 30.432 29.460 0.243 0.000 1.243 71 W HN 0.686 nan 8.180 nan 0.000 0.459 72 G N 4.249 113.320 108.800 0.451 0.000 2.714 72 G HA2 0.224 4.184 3.960 -0.000 0.000 0.292 72 G HA3 0.224 4.184 3.960 -0.000 0.000 0.292 72 G C 0.277 175.267 174.900 0.150 0.000 1.308 72 G CA -0.686 44.507 45.100 0.156 0.000 0.964 72 G HN 0.338 nan 8.290 nan 0.000 0.484 73 K N -0.167 120.273 120.400 0.065 0.000 2.228 73 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 73 K C 1.398 178.073 176.600 0.124 0.000 1.045 73 K CA 1.221 57.558 56.287 0.083 0.000 0.931 73 K CB 0.191 32.722 32.500 0.052 0.000 0.727 73 K HN 0.477 nan 8.250 nan 0.000 0.458 74 E N 0.463 120.736 120.200 0.122 0.000 2.474 74 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 74 E C 0.022 176.676 176.600 0.090 0.000 1.041 74 E CA 0.040 56.500 56.400 0.100 0.000 0.874 74 E CB 0.337 30.085 29.700 0.080 0.000 0.914 74 E HN 0.006 nan 8.360 nan 0.000 0.498 75 S N 2.678 118.463 115.700 0.142 0.000 2.507 75 S HA 0.025 4.495 4.470 -0.000 0.000 0.299 75 S C 1.213 175.724 174.600 -0.148 0.000 1.214 75 S CA -0.012 58.187 58.200 -0.002 0.000 1.137 75 S CB 0.437 63.745 63.200 0.181 0.000 1.009 75 S HN 0.040 nan 8.310 nan 0.000 0.512 76 K N 2.176 122.440 120.400 -0.227 0.000 2.366 76 K HA 0.191 4.511 4.320 -0.000 0.000 0.198 76 K C 1.202 177.627 176.600 -0.292 0.000 1.044 76 K CA 0.448 56.629 56.287 -0.177 0.000 0.973 76 K CB -0.329 32.130 32.500 -0.068 0.000 0.767 76 K HN 0.838 nan 8.250 nan 0.000 0.475 77 G N -0.130 108.287 108.800 -0.638 0.000 2.326 77 G HA2 0.096 4.056 3.960 -0.000 0.000 0.413 77 G HA3 0.096 4.056 3.960 -0.000 0.000 0.413 77 G C -1.750 172.880 174.900 -0.450 0.000 1.444 77 G CA -1.074 43.714 45.100 -0.520 0.000 1.002 77 G HN 0.024 nan 8.290 nan 0.000 0.649 78 W N 0.171 121.589 121.300 0.197 0.000 2.864 78 W HA 0.745 5.405 4.660 -0.000 0.000 0.343 78 W C -0.346 176.171 176.519 -0.003 0.000 1.109 78 W CA -1.218 56.050 57.345 -0.128 0.000 1.192 78 W CB 2.173 31.421 29.460 -0.354 0.000 1.426 78 W HN 0.869 nan 8.180 nan 0.000 0.529 79 W N 1.168 122.290 121.300 -0.298 0.000 3.033 79 W HA 0.674 5.333 4.660 -0.000 0.000 0.336 79 W C -1.807 174.457 176.519 -0.426 0.000 1.173 79 W CA -1.666 55.594 57.345 -0.142 0.000 1.185 79 W CB 1.180 30.590 29.460 -0.083 0.000 1.425 79 W HN 0.416 nan 8.180 nan 0.000 0.536 80 W N 1.694 123.256 121.300 0.436 0.000 3.083 80 W HA 0.393 5.053 4.660 0.000 0.000 0.333 80 W C -0.609 176.115 176.519 0.341 0.000 1.217 80 W CA -0.964 56.528 57.345 0.245 0.000 1.170 80 W CB 2.664 32.164 29.460 0.066 0.000 1.437 80 W HN 0.058 nan 8.180 nan 0.000 0.557 81 K N 2.232 122.923 120.400 0.485 0.000 2.318 81 K HA 0.696 5.016 4.320 -0.000 0.000 0.249 81 K C -0.901 175.811 176.600 0.187 0.000 0.942 81 K CA -1.041 55.448 56.287 0.335 0.000 0.808 81 K CB 2.411 35.104 32.500 0.321 0.000 1.189 81 K HN 0.397 nan 8.250 nan 0.000 0.428 82 L N 3.447 124.736 121.223 0.110 0.000 2.365 82 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 82 L C -1.428 175.522 176.870 0.134 0.000 1.000 82 L CA -1.859 52.967 54.840 -0.024 0.000 0.819 82 L CB 2.494 44.309 42.059 -0.405 0.000 1.284 82 L HN 0.355 nan 8.230 nan 0.000 0.418 83 P HA -0.113 nan 4.420 nan 0.000 0.237 83 P C 0.721 178.146 177.300 0.208 0.000 1.178 83 P CA 0.627 63.898 63.100 0.284 0.000 0.766 83 P CB 0.426 32.426 31.700 0.500 0.000 0.876 84 D N 1.707 122.209 120.400 0.170 0.000 2.157 84 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 84 D C 2.051 178.423 176.300 0.119 0.000 1.004 84 D CA 2.075 56.168 54.000 0.155 0.000 0.854 84 D CB -0.644 40.250 40.800 0.157 0.000 0.936 84 D HN 0.081 nan 8.370 nan 0.000 0.446 85 A N -0.487 122.397 122.820 0.107 0.000 2.076 85 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 85 A C 2.096 179.687 177.584 0.012 0.000 1.160 85 A CA 1.015 53.098 52.037 0.076 0.000 0.653 85 A CB -0.469 18.554 19.000 0.038 0.000 0.801 85 A HN 0.435 nan 8.150 nan 0.000 0.455 86 L N -0.858 120.384 121.223 0.032 0.000 2.640 86 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 86 L C 2.189 179.165 176.870 0.177 0.000 1.123 86 L CA 0.351 55.206 54.840 0.025 0.000 0.900 86 L CB -0.201 41.801 42.059 -0.094 0.000 1.146 86 L HN 0.518 nan 8.230 nan 0.000 0.484 87 R N -0.280 120.320 120.500 0.166 0.000 2.139 87 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 87 R C 0.453 176.882 176.300 0.215 0.000 1.145 87 R CA 1.706 57.904 56.100 0.163 0.000 0.976 87 R CB -0.431 30.011 30.300 0.237 0.000 0.866 87 R HN 0.227 nan 8.270 nan 0.000 0.449 88 D N -0.000 120.480 120.400 0.134 0.000 2.388 88 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 88 D C -0.167 176.152 176.300 0.031 0.000 1.133 88 D CA 0.116 54.178 54.000 0.103 0.000 0.831 88 D CB 0.392 41.230 40.800 0.065 0.000 0.962 88 D HN 0.155 nan 8.370 nan 0.000 0.502 89 M N 0.960 120.531 119.600 -0.049 0.000 2.261 89 M HA 0.264 4.744 4.480 -0.000 0.000 0.349 89 M C 1.374 177.549 176.300 -0.208 0.000 1.305 89 M CA -0.122 55.003 55.300 -0.293 0.000 1.240 89 M CB 0.098 32.202 32.600 -0.826 0.000 1.394 89 M HN 0.110 nan 8.290 nan 0.000 0.438 90 G N 3.491 112.315 108.800 0.039 0.000 2.672 90 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.324 90 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.324 90 G C 0.857 175.853 174.900 0.161 0.000 1.286 90 G CA 0.382 45.587 45.100 0.175 0.000 1.004 90 G HN 0.646 nan 8.290 nan 0.000 0.548 91 L N -0.110 121.241 121.223 0.213 0.000 2.313 91 L HA 0.178 4.518 4.340 -0.000 0.000 0.214 91 L C 2.587 179.543 176.870 0.144 0.000 1.119 91 L CA 1.055 55.988 54.840 0.156 0.000 0.809 91 L CB -0.335 41.812 42.059 0.146 0.000 0.933 91 L HN 0.473 nan 8.230 nan 0.000 0.449 92 F N 1.097 121.099 119.950 0.088 0.000 2.102 92 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 92 F C 2.244 178.042 175.800 -0.004 0.000 1.105 92 F CA 1.714 59.753 58.000 0.065 0.000 1.239 92 F CB -0.623 38.403 39.000 0.044 0.000 0.991 92 F HN -0.006 nan 8.300 nan 0.000 0.474 93 G N -0.228 108.575 108.800 0.006 0.000 2.440 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G C 1.492 176.388 174.900 -0.006 0.000 1.154 93 G CA 0.770 45.846 45.100 -0.040 0.000 0.767 93 G HN 0.355 nan 8.290 nan 0.000 0.552 94 Q N 0.631 120.466 119.800 0.058 0.000 2.084 94 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 94 Q C 2.470 178.524 176.000 0.090 0.000 0.978 94 Q CA 0.901 56.798 55.803 0.157 0.000 0.844 94 Q CB -0.541 28.289 28.738 0.153 0.000 0.898 94 Q HN 0.497 nan 8.270 nan 0.000 0.426 95 N N 0.372 118.947 118.700 -0.208 0.000 2.166 95 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 95 N C 1.814 176.937 175.510 -0.646 0.000 1.019 95 N CA 0.903 53.626 53.050 -0.546 0.000 0.856 95 N CB -0.161 37.663 38.487 -1.104 0.000 0.993 95 N HN 0.267 nan 8.380 nan 0.000 0.426 96 M N -0.154 119.080 119.600 -0.609 0.000 2.086 96 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 96 M C 1.345 177.527 176.300 -0.197 0.000 1.067 96 M CA 1.665 56.744 55.300 -0.368 0.000 1.116 96 M CB -0.101 32.139 32.600 -0.601 0.000 1.348 96 M HN 0.040 nan 8.290 nan 0.000 0.407 97 Y N -1.364 118.920 120.300 -0.026 0.000 2.516 97 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 97 Y C 1.542 177.386 175.900 -0.094 0.000 1.131 97 Y CA 0.874 58.955 58.100 -0.031 0.000 1.281 97 Y CB -0.489 37.931 38.460 -0.067 0.000 1.013 97 Y HN 0.288 nan 8.280 nan 0.000 0.554 98 Y N -1.402 118.930 120.300 0.053 0.000 2.523 98 Y HA 0.031 4.581 4.550 -0.000 0.000 0.279 98 Y C 0.146 175.938 175.900 -0.181 0.000 1.139 98 Y CA 0.298 58.347 58.100 -0.084 0.000 1.296 98 Y CB -0.118 38.217 38.460 -0.207 0.000 1.045 98 Y HN 0.046 nan 8.280 nan 0.000 0.538 99 H N -2.713 116.455 119.070 0.164 0.000 2.524 99 H HA 0.126 4.682 4.556 -0.000 0.000 0.353 99 H C 0.276 175.740 175.328 0.227 0.000 1.136 99 H CA -0.953 55.209 56.048 0.189 0.000 1.193 99 H CB 0.859 30.740 29.762 0.199 0.000 1.558 99 H HN -0.055 nan 8.280 nan 0.000 0.515 100 Y N 2.565 122.996 120.300 0.219 0.000 2.224 100 Y HA 0.017 4.567 4.550 -0.000 0.000 0.289 100 Y C -0.438 175.565 175.900 0.171 0.000 1.146 100 Y CA 1.310 59.507 58.100 0.161 0.000 1.182 100 Y CB 0.007 38.538 38.460 0.120 0.000 0.983 100 Y HN 0.400 nan 8.280 nan 0.000 0.524 101 L N 0.112 121.326 121.223 -0.016 0.000 2.346 101 L HA 0.707 5.047 4.340 -0.000 0.000 0.274 101 L C -0.054 176.822 176.870 0.010 0.000 1.007 101 L CA -0.581 54.169 54.840 -0.150 0.000 0.818 101 L CB 2.096 43.995 42.059 -0.266 0.000 1.284 101 L HN 0.104 nan 8.230 nan 0.000 0.424 102 G N 1.736 110.489 108.800 -0.078 0.000 2.734 102 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 102 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 102 G C -1.523 173.145 174.900 -0.386 0.000 1.422 102 G CA -0.693 44.246 45.100 -0.267 0.000 1.177 102 G HN 0.660 nan 8.290 nan 0.000 0.565 103 R N 0.012 120.135 120.500 -0.628 0.000 2.740 103 R HA 0.906 5.245 4.340 -0.000 0.000 0.282 103 R C -0.754 175.175 176.300 -0.618 0.000 0.969 103 R CA -0.902 54.738 56.100 -0.766 0.000 0.918 103 R CB 2.365 31.960 30.300 -1.175 0.000 1.175 103 R HN 0.565 nan 8.270 nan 0.000 0.464 104 S N 0.509 115.949 115.700 -0.433 0.000 2.556 104 S HA 0.586 5.056 4.470 -0.000 0.000 0.280 104 S C -0.856 173.465 174.600 -0.466 0.000 1.141 104 S CA -0.356 57.597 58.200 -0.411 0.000 0.883 104 S CB 1.316 64.334 63.200 -0.303 0.000 1.103 104 S HN 1.005 nan 8.310 nan 0.000 0.453 105 G N 1.668 110.147 108.800 -0.535 0.000 2.531 105 G HA2 0.722 4.682 3.960 -0.000 0.000 0.313 105 G HA3 0.722 4.682 3.960 -0.000 0.000 0.313 105 G C -1.820 172.545 174.900 -0.890 0.000 1.238 105 G CA -0.433 44.361 45.100 -0.510 0.000 0.994 105 G HN 0.606 nan 8.290 nan 0.000 0.493 106 Y N -1.851 118.303 120.300 -0.243 0.000 2.513 106 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 106 Y C 0.107 175.816 175.900 -0.318 0.000 1.055 106 Y CA -0.844 57.090 58.100 -0.277 0.000 1.020 106 Y CB 2.305 40.606 38.460 -0.264 0.000 1.301 106 Y HN 0.408 nan 8.280 nan 0.000 0.453 107 T N 3.010 117.498 114.554 -0.110 0.000 2.743 107 T HA 0.467 4.816 4.350 -0.000 0.000 0.292 107 T C -0.621 174.093 174.700 0.022 0.000 0.972 107 T CA -0.538 61.510 62.100 -0.086 0.000 0.967 107 T CB 0.443 69.301 68.868 -0.015 0.000 0.926 107 T HN 0.328 nan 8.240 nan 0.000 0.459 108 V N 4.604 124.488 119.914 -0.051 0.000 2.364 108 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 108 V C -0.266 175.828 176.094 0.001 0.000 1.036 108 V CA -0.667 61.597 62.300 -0.061 0.000 0.880 108 V CB 0.649 32.365 31.823 -0.179 0.000 0.991 108 V HN 0.819 nan 8.190 nan 0.000 0.460 109 H N 3.958 122.968 119.070 -0.101 0.000 2.718 109 H HA 0.573 5.129 4.556 -0.000 0.000 0.295 109 H C -0.791 174.425 175.328 -0.187 0.000 1.051 109 H CA -0.350 55.610 56.048 -0.148 0.000 1.260 109 H CB 1.338 30.982 29.762 -0.197 0.000 1.403 109 H HN 0.427 nan 8.280 nan 0.000 0.488 110 V N 5.807 125.440 119.914 -0.468 0.000 2.432 110 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 110 V C -0.107 175.683 176.094 -0.506 0.000 1.043 110 V CA -0.490 61.557 62.300 -0.422 0.000 0.925 110 V CB 1.326 32.960 31.823 -0.314 0.000 0.985 110 V HN 0.774 nan 8.190 nan 0.000 0.466 111 Q N 3.227 122.801 119.800 -0.376 0.000 2.333 111 Q HA 0.606 4.946 4.340 -0.000 0.000 0.265 111 Q C -0.802 175.092 176.000 -0.178 0.000 0.989 111 Q CA -0.240 55.395 55.803 -0.279 0.000 0.842 111 Q CB 2.012 30.627 28.738 -0.205 0.000 1.262 111 Q HN 0.778 nan 8.270 nan 0.000 0.451 112 C N 4.898 124.125 119.300 -0.123 0.000 3.220 112 C HA 0.353 4.813 4.460 -0.000 0.000 0.352 112 C C -1.125 173.855 174.990 -0.017 0.000 1.031 112 C CA -0.763 58.229 59.018 -0.042 0.000 1.338 112 C CB -0.380 27.369 27.740 0.016 0.000 1.763 112 C HN 0.992 nan 8.230 nan 0.000 0.548 113 N N 3.561 122.234 118.700 -0.046 0.000 2.489 113 N HA 0.798 5.538 4.740 -0.000 0.000 0.284 113 N C 0.020 175.455 175.510 -0.125 0.000 1.158 113 N CA 0.159 53.170 53.050 -0.065 0.000 0.965 113 N CB 2.297 40.743 38.487 -0.070 0.000 1.195 113 N HN 0.693 nan 8.380 nan 0.000 0.506 114 A N 0.824 123.536 122.820 -0.180 0.000 2.363 114 A HA 0.641 4.961 4.320 -0.000 0.000 0.180 114 A C -0.542 176.824 177.584 -0.364 0.000 1.219 114 A CA 0.392 52.179 52.037 -0.418 0.000 1.864 114 A CB -0.094 18.619 19.000 -0.477 0.000 2.313 114 A HN 1.041 nan 8.150 nan 0.000 0.894 115 S N -1.320 114.233 115.700 -0.244 0.000 2.588 115 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 115 S C -0.321 174.398 174.600 0.198 0.000 1.157 115 S CA -0.106 58.130 58.200 0.061 0.000 0.824 115 S CB 1.200 64.535 63.200 0.226 0.000 1.126 115 S HN 0.474 nan 8.310 nan 0.000 0.464 116 K N 0.016 120.526 120.400 0.183 0.000 2.519 116 K HA 0.014 4.334 4.320 -0.000 0.000 0.196 116 K C 0.084 176.600 176.600 -0.139 0.000 1.041 116 K CA 1.277 57.560 56.287 -0.007 0.000 0.954 116 K CB -0.480 31.932 32.500 -0.146 0.000 0.774 116 K HN 0.621 nan 8.250 nan 0.000 0.480 117 F N -0.672 119.404 119.950 0.210 0.000 2.695 117 F HA 0.144 4.671 4.527 -0.000 0.000 0.303 117 F C 0.714 176.692 175.800 0.298 0.000 1.091 117 F CA -0.398 57.736 58.000 0.225 0.000 1.300 117 F CB 0.018 39.168 39.000 0.251 0.000 1.071 117 F HN -0.064 nan 8.300 nan 0.000 0.578 118 H N -0.036 119.232 119.070 0.330 0.000 2.509 118 H HA 0.547 5.103 4.556 -0.000 0.000 0.359 118 H C -0.167 175.230 175.328 0.115 0.000 1.253 118 H CA -0.376 55.809 56.048 0.229 0.000 1.373 118 H CB 0.754 30.533 29.762 0.028 0.000 1.555 118 H HN 0.023 nan 8.280 nan 0.000 0.586 119 Q N 0.091 120.008 119.800 0.196 0.000 2.377 119 Q HA 0.547 4.887 4.340 -0.000 0.000 0.279 119 Q C -1.373 174.684 176.000 0.095 0.000 1.049 119 Q CA -0.572 55.303 55.803 0.121 0.000 0.825 119 Q CB 2.454 31.249 28.738 0.095 0.000 1.401 119 Q HN 1.003 nan 8.270 nan 0.000 0.404 120 G N 0.437 109.328 108.800 0.153 0.000 2.321 120 G HA2 0.456 4.416 3.960 -0.000 0.000 0.339 120 G HA3 0.456 4.416 3.960 -0.000 0.000 0.339 120 G C -1.956 173.166 174.900 0.370 0.000 1.518 120 G CA -0.253 45.011 45.100 0.274 0.000 0.994 120 G HN 0.790 nan 8.290 nan 0.000 0.668 121 A N 0.759 123.818 122.820 0.399 0.000 2.402 121 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 121 A C -0.424 177.250 177.584 0.149 0.000 1.051 121 A CA -0.527 51.664 52.037 0.256 0.000 0.716 121 A CB 1.040 20.142 19.000 0.171 0.000 1.223 121 A HN 1.125 nan 8.150 nan 0.000 0.425 122 L N 2.605 123.832 121.223 0.007 0.000 2.281 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 122 L C 1.000 177.796 176.870 -0.124 0.000 1.074 122 L CA -0.372 54.372 54.840 -0.160 0.000 0.817 122 L CB 1.484 43.361 42.059 -0.303 0.000 1.168 122 L HN 0.830 nan 8.230 nan 0.000 0.434 123 G N 3.544 112.265 108.800 -0.131 0.000 2.327 123 G HA2 0.459 4.419 3.960 -0.000 0.000 0.302 123 G HA3 0.459 4.419 3.960 -0.000 0.000 0.302 123 G C -0.478 174.063 174.900 -0.600 0.000 1.113 123 G CA -0.260 44.625 45.100 -0.358 0.000 0.921 123 G HN 0.337 nan 8.290 nan 0.000 0.425 124 V N 3.584 123.062 119.914 -0.727 0.000 2.328 124 V HA 0.440 4.560 4.120 -0.000 0.000 0.278 124 V C -0.802 174.894 176.094 -0.663 0.000 1.021 124 V CA -0.576 61.421 62.300 -0.506 0.000 0.838 124 V CB 0.261 31.909 31.823 -0.293 0.000 0.999 124 V HN 0.543 nan 8.190 nan 0.000 0.447 125 F N 2.870 122.770 119.950 -0.082 0.000 2.467 125 F HA 0.747 5.274 4.527 -0.000 0.000 0.336 125 F C 0.452 176.178 175.800 -0.123 0.000 1.123 125 F CA -0.771 57.165 58.000 -0.106 0.000 0.964 125 F CB 1.843 40.733 39.000 -0.185 0.000 1.136 125 F HN 0.478 nan 8.300 nan 0.000 0.447 126 A N 5.447 128.305 122.820 0.062 0.000 2.280 126 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 126 A C -0.563 177.108 177.584 0.145 0.000 1.366 126 A CA -0.442 51.603 52.037 0.013 0.000 0.938 126 A CB -0.241 18.628 19.000 -0.220 0.000 1.157 126 A HN 0.755 nan 8.150 nan 0.000 0.536 127 I N 4.657 125.220 120.570 -0.010 0.000 2.339 127 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 127 I C -2.250 173.769 176.117 -0.164 0.000 0.994 127 I CA -2.375 58.661 61.300 -0.441 0.000 1.191 127 I CB 2.171 39.544 38.000 -1.046 0.000 1.343 127 I HN 0.388 nan 8.210 nan 0.000 0.458 128 P HA 0.049 nan 4.420 nan 0.000 0.271 128 P C -0.443 176.696 177.300 -0.267 0.000 1.216 128 P CA 0.120 62.880 63.100 -0.566 0.000 0.771 128 P CB 0.411 31.801 31.700 -0.517 0.000 0.864 129 E N 0.634 120.708 120.200 -0.210 0.000 2.228 129 E HA -0.270 4.080 4.350 -0.000 0.000 0.213 129 E C -0.545 176.073 176.600 0.030 0.000 1.282 129 E CA 0.590 56.962 56.400 -0.046 0.000 0.707 129 E CB -1.989 27.693 29.700 -0.031 0.000 1.150 129 E HN 0.523 nan 8.360 nan 0.000 0.362 130 Y N 0.650 120.866 120.300 -0.139 0.000 2.604 130 Y HA 0.035 4.585 4.550 -0.000 0.000 0.341 130 Y C 0.322 176.088 175.900 -0.224 0.000 1.249 130 Y CA -1.225 56.765 58.100 -0.183 0.000 1.926 130 Y CB -0.405 37.950 38.460 -0.176 0.000 1.941 130 Y HN 0.221 nan 8.280 nan 0.000 0.426 131 C N 5.972 125.181 119.300 -0.153 0.000 2.651 131 C HA 0.216 4.676 4.460 -0.000 0.000 0.410 131 C C 0.636 175.293 174.990 -0.555 0.000 1.372 131 C CA -0.644 58.209 59.018 -0.276 0.000 1.707 131 C CB -1.461 26.206 27.740 -0.123 0.000 2.501 131 C HN 0.578 nan 8.230 nan 0.000 0.598 132 L N 3.402 124.090 121.223 -0.893 0.000 2.344 132 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 132 L C 0.715 177.138 176.870 -0.746 0.000 1.035 132 L CA -0.322 53.791 54.840 -1.212 0.000 0.807 132 L CB 0.948 41.641 42.059 -2.278 0.000 1.237 132 L HN 0.750 nan 8.230 nan 0.000 0.442 133 A N 1.113 123.655 122.820 -0.464 0.000 2.322 133 A HA 0.646 4.966 4.320 -0.000 0.000 0.269 133 A C 0.301 177.961 177.584 0.127 0.000 1.094 133 A CA 0.128 52.085 52.037 -0.135 0.000 0.807 133 A CB 0.664 19.577 19.000 -0.146 0.000 1.047 133 A HN 0.793 nan 8.150 nan 0.000 0.487 134 G N -0.570 108.363 108.800 0.222 0.000 2.557 134 G HA2 0.410 4.370 3.960 -0.000 0.000 0.302 134 G HA3 0.410 4.370 3.960 -0.000 0.000 0.302 134 G C 0.045 175.146 174.900 0.334 0.000 1.311 134 G CA -0.144 45.140 45.100 0.306 0.000 1.030 134 G HN 0.576 nan 8.290 nan 0.000 0.509 135 D N -0.743 119.805 120.400 0.247 0.000 2.149 135 D HA -0.009 4.631 4.640 -0.000 0.000 0.198 135 D C 1.270 177.677 176.300 0.179 0.000 0.990 135 D CA 1.205 55.307 54.000 0.170 0.000 0.839 135 D CB 0.196 41.048 40.800 0.087 0.000 0.948 135 D HN 0.173 nan 8.370 nan 0.000 0.460 136 S N -0.990 114.845 115.700 0.226 0.000 2.715 136 S HA 0.172 4.642 4.470 -0.000 0.000 0.307 136 S C 0.554 175.259 174.600 0.174 0.000 1.119 136 S CA -0.864 57.443 58.200 0.180 0.000 0.937 136 S CB 2.035 65.335 63.200 0.166 0.000 1.150 136 S HN -0.024 nan 8.310 nan 0.000 0.521 137 D N 0.807 121.272 120.400 0.108 0.000 2.178 137 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 137 D C -0.002 176.316 176.300 0.031 0.000 0.980 137 D CA 1.077 55.117 54.000 0.066 0.000 0.842 137 D CB 0.160 40.978 40.800 0.031 0.000 0.948 137 D HN 0.219 nan 8.370 nan 0.000 0.472 138 K N 2.386 122.794 120.400 0.014 0.000 2.378 138 K HA 0.116 4.436 4.320 -0.000 0.000 0.288 138 K C 0.218 176.843 176.600 0.040 0.000 1.057 138 K CA 0.125 56.378 56.287 -0.057 0.000 0.971 138 K CB 0.707 33.059 32.500 -0.246 0.000 0.975 138 K HN 0.236 nan 8.250 nan 0.000 0.475 139 Q N 1.644 121.455 119.800 0.017 0.000 2.293 139 Q HA 0.179 4.519 4.340 -0.000 0.000 0.251 139 Q C -0.067 175.991 176.000 0.097 0.000 0.930 139 Q CA -0.313 55.523 55.803 0.055 0.000 0.893 139 Q CB 0.784 29.536 28.738 0.023 0.000 1.215 139 Q HN 0.380 nan 8.270 nan 0.000 0.425 140 R N 0.706 121.276 120.500 0.117 0.000 3.627 140 R HA -0.263 4.077 4.340 -0.000 0.000 0.281 140 R C -0.151 176.266 176.300 0.194 0.000 1.140 140 R CA 0.437 56.615 56.100 0.130 0.000 0.761 140 R CB -1.649 28.705 30.300 0.089 0.000 1.181 140 R HN 0.653 nan 8.270 nan 0.000 0.472 141 Y N 0.608 120.925 120.300 0.029 0.000 2.485 141 Y HA 0.152 4.702 4.550 -0.000 0.000 0.260 141 Y C 0.496 176.386 175.900 -0.016 0.000 1.173 141 Y CA 0.171 58.278 58.100 0.012 0.000 1.252 141 Y CB 0.768 39.237 38.460 0.015 0.000 1.123 141 Y HN -0.040 nan 8.280 nan 0.000 0.524 142 T N 1.427 115.937 114.554 -0.073 0.000 2.853 142 T HA 0.117 4.467 4.350 -0.000 0.000 0.298 142 T C 0.433 174.967 174.700 -0.277 0.000 0.978 142 T CA 0.232 62.167 62.100 -0.275 0.000 1.152 142 T CB 0.335 68.900 68.868 -0.505 0.000 0.914 142 T HN 0.428 nan 8.240 nan 0.000 0.539 143 S N 3.532 119.054 115.700 -0.297 0.000 2.576 143 S HA 0.097 4.567 4.470 -0.000 0.000 0.276 143 S C 1.104 175.657 174.600 -0.078 0.000 1.339 143 S CA -0.761 57.335 58.200 -0.174 0.000 1.039 143 S CB 0.229 63.334 63.200 -0.159 0.000 0.902 143 S HN 0.693 nan 8.310 nan 0.000 0.516 144 Y N 3.408 123.655 120.300 -0.087 0.000 2.069 144 Y HA -0.271 4.279 4.550 -0.000 0.000 0.278 144 Y C 2.495 178.424 175.900 0.047 0.000 1.175 144 Y CA 2.596 60.686 58.100 -0.016 0.000 1.134 144 Y CB -1.096 37.350 38.460 -0.024 0.000 0.965 144 Y HN 0.887 nan 8.280 nan 0.000 0.498 145 A N 0.288 123.236 122.820 0.213 0.000 1.940 145 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 145 A C 2.020 179.659 177.584 0.091 0.000 1.176 145 A CA 1.995 54.177 52.037 0.241 0.000 0.631 145 A CB -0.707 18.425 19.000 0.219 0.000 0.814 145 A HN 0.645 nan 8.150 nan 0.000 0.446 146 N N 0.058 118.738 118.700 -0.035 0.000 2.300 146 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 146 N C 1.771 177.185 175.510 -0.160 0.000 1.016 146 N CA 1.229 54.216 53.050 -0.106 0.000 0.876 146 N CB -0.454 37.921 38.487 -0.185 0.000 0.979 146 N HN 0.451 nan 8.380 nan 0.000 0.432 147 A N 0.571 123.240 122.820 -0.252 0.000 2.067 147 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 147 A C 0.651 178.315 177.584 0.135 0.000 1.158 147 A CA 0.836 52.772 52.037 -0.169 0.000 0.661 147 A CB -0.060 18.842 19.000 -0.163 0.000 0.801 147 A HN 0.162 nan 8.150 nan 0.000 0.452 148 N N 0.143 118.850 118.700 0.012 0.000 2.898 148 N HA 0.238 4.978 4.740 -0.000 0.000 0.245 148 N C -2.540 172.968 175.510 -0.003 0.000 1.185 148 N CA -1.110 51.962 53.050 0.037 0.000 0.879 148 N CB 1.236 39.686 38.487 -0.061 0.000 1.157 148 N HN 0.149 nan 8.380 nan 0.000 0.503 149 P HA 0.049 nan 4.420 nan 0.000 0.242 149 P C 1.050 178.263 177.300 -0.145 0.000 1.197 149 P CA 0.549 63.566 63.100 -0.138 0.000 0.765 149 P CB 0.393 31.917 31.700 -0.293 0.000 0.936 150 G N 1.491 110.225 108.800 -0.111 0.000 2.564 150 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 150 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 150 G C 1.002 175.927 174.900 0.041 0.000 1.242 150 G CA 0.419 45.474 45.100 -0.075 0.000 0.951 150 G HN 0.314 nan 8.290 nan 0.000 0.564 151 E N 0.276 120.500 120.200 0.041 0.000 2.233 151 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 151 E C 2.579 179.306 176.600 0.211 0.000 1.004 151 E CA 1.600 58.062 56.400 0.103 0.000 0.819 151 E CB -0.146 29.575 29.700 0.035 0.000 0.738 151 E HN 0.559 nan 8.360 nan 0.000 0.478 152 R N -0.001 120.546 120.500 0.078 0.000 2.120 152 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 152 R C 1.410 177.642 176.300 -0.113 0.000 1.123 152 R CA 0.523 56.637 56.100 0.024 0.000 0.975 152 R CB -0.509 29.742 30.300 -0.081 0.000 0.866 152 R HN 0.287 nan 8.270 nan 0.000 0.446 153 G N -0.577 108.037 108.800 -0.311 0.000 2.804 153 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.230 153 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.230 153 G C -0.081 174.143 174.900 -1.126 0.000 1.386 153 G CA -0.503 43.976 45.100 -1.035 0.000 0.875 153 G HN 0.540 nan 8.290 nan 0.000 0.557 154 G N -1.300 106.356 108.800 -1.907 0.000 3.013 154 G HA2 0.764 4.724 3.960 -0.000 0.000 0.278 154 G HA3 0.764 4.724 3.960 -0.000 0.000 0.278 154 G C -0.578 173.581 174.900 -1.236 0.000 1.353 154 G CA -0.331 43.795 45.100 -1.623 0.000 1.043 154 G HN 0.735 nan 8.290 nan 0.000 0.523 155 K N -1.091 118.909 120.400 -0.667 0.000 2.352 155 K HA 0.579 4.899 4.320 -0.000 0.000 0.240 155 K C -1.435 174.845 176.600 -0.532 0.000 1.017 155 K CA -0.575 55.396 56.287 -0.527 0.000 0.851 155 K CB 2.115 34.314 32.500 -0.502 0.000 1.261 155 K HN 0.313 nan 8.250 nan 0.000 0.451 156 F N 0.479 120.171 119.950 -0.429 0.000 2.440 156 F HA 0.414 4.941 4.527 -0.000 0.000 0.328 156 F C -0.335 175.058 175.800 -0.679 0.000 1.070 156 F CA -0.360 57.394 58.000 -0.410 0.000 1.011 156 F CB 0.855 39.745 39.000 -0.182 0.000 1.226 156 F HN 0.292 nan 8.300 nan 0.000 0.491 157 Y N -0.451 119.995 120.300 0.243 0.000 2.485 157 Y HA 0.263 4.813 4.550 -0.000 0.000 0.345 157 Y C 0.956 176.960 175.900 0.173 0.000 0.998 157 Y CA -0.934 57.259 58.100 0.155 0.000 1.059 157 Y CB 1.776 40.309 38.460 0.121 0.000 1.234 157 Y HN 0.470 nan 8.280 nan 0.000 0.461 158 S N 0.578 116.460 115.700 0.304 0.000 2.474 158 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 158 S C 0.102 174.885 174.600 0.306 0.000 0.997 158 S CA 0.762 59.118 58.200 0.260 0.000 0.949 158 S CB -0.301 63.008 63.200 0.181 0.000 0.766 158 S HN 0.704 nan 8.310 nan 0.000 0.517 159 Q N -1.169 118.810 119.800 0.298 0.000 2.575 159 Q HA 0.379 4.719 4.340 -0.000 0.000 0.290 159 Q C -1.421 174.736 176.000 0.262 0.000 0.963 159 Q CA -0.899 55.072 55.803 0.280 0.000 0.783 159 Q CB 0.468 29.325 28.738 0.198 0.000 1.467 159 Q HN 0.074 nan 8.270 nan 0.000 0.402 160 F N 2.803 122.807 119.950 0.089 0.000 2.464 160 F HA 0.335 4.862 4.527 -0.000 0.000 0.353 160 F C -1.015 174.785 175.800 0.000 0.000 1.191 160 F CA -0.683 57.340 58.000 0.039 0.000 1.147 160 F CB 0.008 39.031 39.000 0.038 0.000 1.294 160 F HN 0.493 nan 8.300 nan 0.000 0.583 161 N N 5.282 123.670 118.700 -0.519 0.000 2.469 161 N HA 0.105 4.845 4.740 -0.000 0.000 0.239 161 N C -0.741 174.268 175.510 -0.836 0.000 1.053 161 N CA -0.651 52.075 53.050 -0.539 0.000 0.937 161 N CB 0.771 39.039 38.487 -0.364 0.000 1.163 161 N HN 0.470 nan 8.380 nan 0.000 0.509 162 K N 1.817 121.672 120.400 -0.909 0.000 2.402 162 K HA -0.068 4.252 4.320 -0.000 0.000 0.285 162 K C -0.469 175.955 176.600 -0.293 0.000 1.054 162 K CA -0.362 55.526 56.287 -0.665 0.000 1.001 162 K CB 0.217 32.523 32.500 -0.324 0.000 0.946 162 K HN 0.482 nan 8.250 nan 0.000 0.473 163 D N 3.957 124.240 120.400 -0.194 0.000 2.376 163 D HA -0.075 4.565 4.640 -0.000 0.000 0.278 163 D C 0.573 176.842 176.300 -0.051 0.000 1.384 163 D CA 0.594 54.535 54.000 -0.099 0.000 1.033 163 D CB 0.115 40.888 40.800 -0.045 0.000 1.102 163 D HN 0.628 nan 8.370 nan 0.000 0.530 164 N N 2.763 121.425 118.700 -0.063 0.000 2.309 164 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 164 N C 1.326 176.827 175.510 -0.015 0.000 1.018 164 N CA 0.840 53.868 53.050 -0.037 0.000 0.876 164 N CB 0.022 38.483 38.487 -0.043 0.000 0.972 164 N HN 0.501 nan 8.380 nan 0.000 0.434 165 A N 0.235 123.047 122.820 -0.013 0.000 2.142 165 A HA 0.039 4.359 4.320 -0.000 0.000 0.208 165 A C 1.644 179.235 177.584 0.011 0.000 1.344 165 A CA 0.194 52.230 52.037 -0.003 0.000 1.045 165 A CB -1.004 17.994 19.000 -0.005 0.000 0.784 165 A HN 0.128 nan 8.150 nan 0.000 0.509 166 V N -0.520 119.404 119.914 0.016 0.000 2.479 166 V HA -0.487 3.632 4.120 -0.000 0.000 0.219 166 V C 2.620 178.731 176.094 0.029 0.000 1.028 166 V CA 2.995 65.308 62.300 0.022 0.000 1.079 166 V CB -1.961 29.866 31.823 0.007 0.000 0.999 166 V HN 0.726 nan 8.190 nan 0.000 0.480 167 T N -1.833 112.732 114.554 0.018 0.000 2.680 167 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 167 T C 1.148 175.864 174.700 0.027 0.000 1.033 167 T CA 2.273 64.384 62.100 0.019 0.000 1.152 167 T CB -0.207 68.667 68.868 0.010 0.000 0.859 167 T HN 0.631 nan 8.240 nan 0.000 0.452 168 S N 1.700 117.416 115.700 0.028 0.000 2.216 168 S HA 0.478 4.948 4.470 -0.000 0.000 0.156 168 S C -2.883 171.736 174.600 0.031 0.000 1.665 168 S CA -1.372 56.846 58.200 0.029 0.000 1.262 168 S CB 0.786 63.996 63.200 0.015 0.000 1.207 168 S HN 0.280 nan 8.310 nan 0.000 0.427 169 P HA 0.295 nan 4.420 nan 0.000 0.271 169 P C 0.442 177.753 177.300 0.019 0.000 1.216 169 P CA -0.333 62.810 63.100 0.071 0.000 0.776 169 P CB 0.725 32.536 31.700 0.186 0.000 0.881 170 K N 1.319 121.721 120.400 0.002 0.000 2.283 170 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 170 K C 0.401 176.958 176.600 -0.071 0.000 1.048 170 K CA 0.347 56.617 56.287 -0.029 0.000 0.948 170 K CB -0.166 32.319 32.500 -0.025 0.000 0.742 170 K HN 0.375 nan 8.250 nan 0.000 0.458 171 R N 1.292 121.736 120.500 -0.094 0.000 3.405 171 R HA -0.200 4.140 4.340 -0.000 0.000 0.258 171 R C -1.011 175.168 176.300 -0.202 0.000 1.030 171 R CA 0.762 56.736 56.100 -0.211 0.000 0.691 171 R CB -1.909 28.156 30.300 -0.391 0.000 1.093 171 R HN 0.414 nan 8.270 nan 0.000 0.448 172 E N -0.264 119.864 120.200 -0.121 0.000 2.249 172 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 172 E C -0.269 176.309 176.600 -0.037 0.000 0.950 172 E CA -0.994 55.334 56.400 -0.120 0.000 0.827 172 E CB 0.685 30.377 29.700 -0.014 0.000 1.220 172 E HN -0.116 nan 8.360 nan 0.000 0.411 173 F N 0.443 120.426 119.950 0.055 0.000 2.410 173 F HA 0.151 4.678 4.527 -0.000 0.000 0.334 173 F C 0.651 176.519 175.800 0.114 0.000 1.134 173 F CA -1.041 56.979 58.000 0.033 0.000 1.227 173 F CB 0.719 39.681 39.000 -0.064 0.000 1.194 173 F HN 0.310 nan 8.300 nan 0.000 0.571 174 C N 5.381 124.897 119.300 0.361 0.000 3.169 174 C HA 0.474 4.934 4.460 -0.000 0.000 0.232 174 C C -2.576 172.612 174.990 0.330 0.000 1.316 174 C CA -2.149 57.092 59.018 0.370 0.000 1.545 174 C CB -1.218 26.739 27.740 0.363 0.000 1.785 174 C HN 0.431 nan 8.230 nan 0.000 0.454 175 P HA 0.149 nan 4.420 nan 0.000 0.273 175 P C -0.231 177.217 177.300 0.245 0.000 1.319 175 P CA 0.320 63.404 63.100 -0.027 0.000 0.885 175 P CB 0.512 31.886 31.700 -0.544 0.000 1.015 176 V N 4.356 124.401 119.914 0.219 0.000 2.488 176 V HA -0.002 4.118 4.120 -0.000 0.000 0.277 176 V C 1.463 177.651 176.094 0.156 0.000 1.046 176 V CA 0.038 62.462 62.300 0.207 0.000 0.986 176 V CB 0.743 32.586 31.823 0.033 0.000 0.989 176 V HN 0.556 nan 8.190 nan 0.000 0.475 177 D N 4.875 125.386 120.400 0.186 0.000 2.127 177 D HA -0.331 4.309 4.640 -0.000 0.000 0.190 177 D C 1.640 177.889 176.300 -0.085 0.000 1.000 177 D CA 2.375 56.339 54.000 -0.059 0.000 0.839 177 D CB -0.706 40.074 40.800 -0.033 0.000 0.955 177 D HN 0.756 nan 8.370 nan 0.000 0.446 178 Y N -0.104 120.177 120.300 -0.031 0.000 2.574 178 Y HA 0.219 4.769 4.550 -0.000 0.000 0.294 178 Y C 1.568 177.452 175.900 -0.026 0.000 1.142 178 Y CA 0.244 58.325 58.100 -0.033 0.000 1.314 178 Y CB -0.588 37.870 38.460 -0.002 0.000 0.991 178 Y HN 0.027 nan 8.280 nan 0.000 0.555 179 L N 0.951 121.868 121.223 -0.509 0.000 2.741 179 L HA 0.185 4.525 4.340 -0.000 0.000 0.237 179 L C 0.672 177.451 176.870 -0.152 0.000 1.178 179 L CA -0.368 54.259 54.840 -0.355 0.000 0.973 179 L CB 0.036 41.809 42.059 -0.476 0.000 1.255 179 L HN 0.284 nan 8.230 nan 0.000 0.498 180 L N 1.845 123.003 121.223 -0.109 0.000 3.976 180 L HA -0.282 4.058 4.340 -0.000 0.000 0.418 180 L C 1.139 178.139 176.870 0.217 0.000 1.177 180 L CA 0.983 55.822 54.840 -0.003 0.000 0.968 180 L CB -1.558 40.486 42.059 -0.026 0.000 1.933 180 L HN 0.586 nan 8.230 nan 0.000 0.976 181 G N -1.458 107.448 108.800 0.177 0.000 2.180 181 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 181 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 181 G C 0.845 175.630 174.900 -0.192 0.000 0.989 181 G CA 0.637 45.742 45.100 0.009 0.000 0.692 181 G HN 1.864 nan 8.290 nan 0.000 0.526 182 C N -3.427 115.796 119.300 -0.128 0.000 3.613 182 C HA 0.713 5.173 4.460 -0.000 0.000 0.277 182 C C 1.704 176.628 174.990 -0.111 0.000 2.235 182 C CA 0.291 59.220 59.018 -0.148 0.000 1.657 182 C CB -0.178 27.498 27.740 -0.106 0.000 3.412 182 C HN 2.267 nan 8.230 nan 0.000 0.432 183 G N 1.071 109.792 108.800 -0.132 0.000 2.143 183 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.249 183 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.249 183 G C -0.114 174.734 174.900 -0.086 0.000 0.981 183 G CA 0.856 45.883 45.100 -0.122 0.000 0.665 183 G HN 1.999 nan 8.290 nan 0.000 0.528 184 V N -2.538 117.331 119.914 -0.075 0.000 3.113 184 V HA 0.878 4.998 4.120 -0.000 0.000 0.316 184 V C 0.615 176.677 176.094 -0.052 0.000 1.125 184 V CA -1.751 60.519 62.300 -0.049 0.000 1.026 184 V CB 1.987 33.794 31.823 -0.026 0.000 1.080 184 V HN 0.307 nan 8.190 nan 0.000 0.444 185 L N 1.647 122.854 121.223 -0.026 0.000 2.290 185 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 185 L C 1.342 178.197 176.870 -0.025 0.000 1.078 185 L CA -0.415 54.426 54.840 0.001 0.000 0.815 185 L CB 1.441 43.522 42.059 0.037 0.000 1.162 185 L HN 0.834 nan 8.230 nan 0.000 0.435 186 L N 3.755 124.958 121.223 -0.032 0.000 2.051 186 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 186 L C 2.176 179.020 176.870 -0.043 0.000 1.076 186 L CA 2.343 57.123 54.840 -0.100 0.000 0.758 186 L CB -0.423 41.589 42.059 -0.079 0.000 0.890 186 L HN 0.824 nan 8.230 nan 0.000 0.433 187 G N -0.878 107.964 108.800 0.071 0.000 2.499 187 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 187 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 187 G C 1.252 176.275 174.900 0.204 0.000 1.109 187 G CA 0.969 46.172 45.100 0.172 0.000 0.749 187 G HN 0.516 nan 8.290 nan 0.000 0.568 188 N N 0.565 119.304 118.700 0.065 0.000 2.353 188 N HA 0.129 4.869 4.740 -0.000 0.000 0.185 188 N C 2.167 177.637 175.510 -0.067 0.000 1.098 188 N CA 0.626 53.690 53.050 0.024 0.000 0.872 188 N CB 0.054 38.518 38.487 -0.038 0.000 0.970 188 N HN 0.282 nan 8.380 nan 0.000 0.467 189 A N 0.157 122.856 122.820 -0.201 0.000 2.131 189 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 189 A C 1.438 178.809 177.584 -0.356 0.000 1.158 189 A CA 0.727 52.493 52.037 -0.452 0.000 0.665 189 A CB -0.892 17.422 19.000 -1.143 0.000 0.795 189 A HN 0.179 nan 8.150 nan 0.000 0.460 190 F N -0.148 119.716 119.950 -0.144 0.000 2.546 190 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 190 F C 2.223 178.061 175.800 0.063 0.000 1.120 190 F CA 1.228 59.156 58.000 -0.121 0.000 1.456 190 F CB -0.365 38.532 39.000 -0.172 0.000 1.088 190 F HN 0.195 nan 8.300 nan 0.000 0.572 191 V N -3.348 116.618 119.914 0.087 0.000 2.970 191 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 191 V C 0.559 176.696 176.094 0.071 0.000 1.100 191 V CA 0.520 62.841 62.300 0.035 0.000 1.122 191 V CB -1.523 30.224 31.823 -0.127 0.000 0.721 191 V HN 0.063 nan 8.190 nan 0.000 0.483 192 Y N 1.658 122.065 120.300 0.179 0.000 2.304 192 Y HA 0.541 5.091 4.550 -0.000 0.000 0.327 192 Y C -2.052 173.988 175.900 0.234 0.000 1.209 192 Y CA -3.453 54.759 58.100 0.187 0.000 1.299 192 Y CB -0.174 38.355 38.460 0.116 0.000 1.249 192 Y HN 0.069 nan 8.280 nan 0.000 0.519 193 P HA 0.008 nan 4.420 nan 0.000 0.261 193 P C -0.672 176.674 177.300 0.077 0.000 1.183 193 P CA 0.975 64.073 63.100 -0.004 0.000 0.761 193 P CB 0.145 31.702 31.700 -0.238 0.000 0.785 194 H N 0.859 119.897 119.070 -0.053 0.000 2.981 194 H HA 0.508 5.064 4.556 -0.000 0.000 0.327 194 H C -1.420 173.811 175.328 -0.162 0.000 1.342 194 H CA -0.886 55.064 56.048 -0.163 0.000 1.123 194 H CB 1.249 30.869 29.762 -0.237 0.000 1.851 194 H HN 0.365 nan 8.280 nan 0.000 0.531 195 Q N 0.795 120.497 119.800 -0.165 0.000 2.501 195 Q HA 0.528 4.868 4.340 -0.000 0.000 0.288 195 Q C -0.789 175.161 176.000 -0.083 0.000 1.051 195 Q CA -1.018 54.724 55.803 -0.101 0.000 0.788 195 Q CB 3.583 32.245 28.738 -0.127 0.000 1.469 195 Q HN 0.523 nan 8.270 nan 0.000 0.416 196 I N 1.761 122.328 120.570 -0.004 0.000 2.378 196 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 196 I C -0.295 175.807 176.117 -0.024 0.000 0.992 196 I CA -0.637 60.655 61.300 -0.012 0.000 1.154 196 I CB 1.450 39.505 38.000 0.093 0.000 1.315 196 I HN 0.407 nan 8.210 nan 0.000 0.448 197 I N 5.707 126.249 120.570 -0.048 0.000 2.256 197 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 197 I C -0.033 176.114 176.117 0.050 0.000 1.127 197 I CA -0.164 61.125 61.300 -0.019 0.000 1.247 197 I CB 0.045 38.013 38.000 -0.054 0.000 1.460 197 I HN 0.512 nan 8.210 nan 0.000 0.511 198 N N 6.471 125.207 118.700 0.061 0.000 2.439 198 N HA 0.239 4.979 4.740 -0.000 0.000 0.249 198 N C 0.838 176.402 175.510 0.090 0.000 1.003 198 N CA -0.274 52.832 53.050 0.094 0.000 0.942 198 N CB 1.133 39.665 38.487 0.075 0.000 1.115 198 N HN 0.499 nan 8.380 nan 0.000 0.505 199 L N 3.035 124.335 121.223 0.128 0.000 2.263 199 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 199 L C 2.203 179.109 176.870 0.060 0.000 1.111 199 L CA 1.108 56.008 54.840 0.100 0.000 0.773 199 L CB -0.300 41.833 42.059 0.124 0.000 0.906 199 L HN 0.631 nan 8.230 nan 0.000 0.439 200 R N -1.301 119.232 120.500 0.054 0.000 2.276 200 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 200 R C 1.435 177.743 176.300 0.015 0.000 1.017 200 R CA 1.224 57.339 56.100 0.025 0.000 1.010 200 R CB -0.411 29.899 30.300 0.016 0.000 0.900 200 R HN 0.135 nan 8.270 nan 0.000 0.469 201 T N 0.488 115.055 114.554 0.022 0.000 3.087 201 T HA 0.071 4.421 4.350 -0.000 0.000 0.237 201 T C 0.067 174.773 174.700 0.010 0.000 0.990 201 T CA 0.429 62.538 62.100 0.015 0.000 1.160 201 T CB 0.157 69.037 68.868 0.020 0.000 0.923 201 T HN 0.428 nan 8.240 nan 0.000 0.442 202 N N 1.015 119.722 118.700 0.012 0.000 2.264 202 N HA 0.272 5.012 4.740 -0.000 0.000 0.288 202 N C -0.741 174.765 175.510 -0.007 0.000 1.094 202 N CA -0.549 52.501 53.050 0.000 0.000 0.817 202 N CB 1.017 39.501 38.487 -0.006 0.000 1.604 202 N HN -0.021 nan 8.380 nan 0.000 0.473 203 N N -0.357 118.332 118.700 -0.019 0.000 2.459 203 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 203 N C -0.183 175.282 175.510 -0.075 0.000 1.046 203 N CA 0.756 53.785 53.050 -0.036 0.000 0.904 203 N CB 0.094 38.559 38.487 -0.037 0.000 0.964 203 N HN 0.784 nan 8.380 nan 0.000 0.444 204 S N -1.206 114.440 115.700 -0.090 0.000 2.615 204 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 204 S C -1.619 172.881 174.600 -0.165 0.000 1.161 204 S CA -1.136 56.953 58.200 -0.185 0.000 0.817 204 S CB 1.841 64.884 63.200 -0.262 0.000 1.131 204 S HN 0.028 nan 8.310 nan 0.000 0.467 205 A N 0.634 123.304 122.820 -0.250 0.000 2.365 205 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 205 A C -0.569 176.921 177.584 -0.158 0.000 1.091 205 A CA -0.779 51.150 52.037 -0.180 0.000 0.763 205 A CB 1.615 20.502 19.000 -0.187 0.000 1.248 205 A HN 0.879 nan 8.150 nan 0.000 0.442 206 T N 2.802 117.321 114.554 -0.058 0.000 2.930 206 T HA 0.497 4.847 4.350 -0.000 0.000 0.313 206 T C -0.683 173.978 174.700 -0.065 0.000 1.019 206 T CA 0.096 62.206 62.100 0.017 0.000 1.004 206 T CB 0.080 69.016 68.868 0.115 0.000 0.987 206 T HN 0.459 nan 8.240 nan 0.000 0.456 207 I N 2.935 123.435 120.570 -0.117 0.000 2.389 207 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 207 I C -0.206 175.765 176.117 -0.245 0.000 0.999 207 I CA -1.203 59.981 61.300 -0.193 0.000 1.129 207 I CB 1.892 39.747 38.000 -0.242 0.000 1.288 207 I HN 0.243 nan 8.210 nan 0.000 0.444 208 V N 7.542 127.276 119.914 -0.299 0.000 2.385 208 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 208 V C 0.201 176.017 176.094 -0.463 0.000 1.043 208 V CA -0.335 61.703 62.300 -0.435 0.000 0.906 208 V CB 0.965 32.381 31.823 -0.678 0.000 0.995 208 V HN 0.466 nan 8.190 nan 0.000 0.467 209 L N 8.553 129.494 121.223 -0.470 0.000 2.272 209 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 209 L C -2.251 174.473 176.870 -0.244 0.000 1.032 209 L CA -1.800 52.729 54.840 -0.519 0.000 0.810 209 L CB 1.743 43.243 42.059 -0.932 0.000 1.205 209 L HN 0.398 nan 8.230 nan 0.000 0.422 210 P HA 0.008 nan 4.420 nan 0.000 0.274 210 P C -0.981 176.544 177.300 0.375 0.000 1.237 210 P CA -0.369 62.807 63.100 0.128 0.000 0.793 210 P CB 0.466 32.279 31.700 0.189 0.000 0.977 211 Y N 1.579 121.958 120.300 0.131 0.000 2.544 211 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 211 Y C -0.509 175.479 175.900 0.147 0.000 1.136 211 Y CA 0.447 58.642 58.100 0.159 0.000 1.417 211 Y CB 0.131 38.590 38.460 -0.001 0.000 1.229 211 Y HN 0.012 nan 8.280 nan 0.000 0.532 212 V N 7.570 127.256 119.914 -0.380 0.000 2.487 212 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 212 V C -0.569 175.141 176.094 -0.639 0.000 1.028 212 V CA -0.771 61.282 62.300 -0.413 0.000 0.860 212 V CB 1.542 33.095 31.823 -0.451 0.000 0.991 212 V HN 0.891 nan 8.190 nan 0.000 0.427 213 N N 2.327 120.793 118.700 -0.390 0.000 3.322 213 N HA 0.411 5.151 4.740 -0.000 0.000 0.233 213 N C 0.257 175.716 175.510 -0.085 0.000 1.399 213 N CA 0.082 52.983 53.050 -0.250 0.000 0.894 213 N CB 2.038 40.356 38.487 -0.281 0.000 1.440 213 N HN 0.541 nan 8.380 nan 0.000 0.503 214 A N 0.577 123.378 122.820 -0.032 0.000 2.235 214 A HA 0.328 4.648 4.320 -0.000 0.000 0.208 214 A C 0.223 177.823 177.584 0.027 0.000 1.172 214 A CA 0.755 52.786 52.037 -0.009 0.000 0.786 214 A CB -0.387 18.605 19.000 -0.014 0.000 0.804 214 A HN 0.408 nan 8.150 nan 0.000 0.479 215 L N -3.384 117.879 121.223 0.066 0.000 2.350 215 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 215 L C 1.321 178.297 176.870 0.176 0.000 1.015 215 L CA -0.437 54.464 54.840 0.101 0.000 0.821 215 L CB 1.828 43.951 42.059 0.107 0.000 1.370 215 L HN 0.029 nan 8.230 nan 0.000 0.416 216 A N 1.803 124.700 122.820 0.129 0.000 2.014 216 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 216 A C 0.567 178.178 177.584 0.046 0.000 1.163 216 A CA 1.404 53.512 52.037 0.118 0.000 0.652 216 A CB 0.025 19.050 19.000 0.042 0.000 0.808 216 A HN 0.574 nan 8.150 nan 0.000 0.449 217 I N -2.072 118.521 120.570 0.039 0.000 2.918 217 I HA 0.451 4.621 4.170 -0.000 0.000 0.301 217 I C -2.175 173.961 176.117 0.032 0.000 1.312 217 I CA -0.766 60.492 61.300 -0.070 0.000 1.007 217 I CB 2.233 40.136 38.000 -0.161 0.000 1.281 217 I HN 0.108 nan 8.210 nan 0.000 0.440 218 D N 2.278 122.707 120.400 0.049 0.000 2.752 218 D HA 0.290 4.930 4.640 -0.000 0.000 0.313 218 D C -1.347 174.955 176.300 0.003 0.000 1.225 218 D CA -0.175 53.868 54.000 0.071 0.000 0.976 218 D CB 2.460 43.415 40.800 0.259 0.000 1.443 218 D HN 0.322 nan 8.370 nan 0.000 0.515 219 S N 0.810 116.535 115.700 0.042 0.000 2.430 219 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 219 S C 1.631 176.333 174.600 0.171 0.000 1.186 219 S CA -0.201 58.050 58.200 0.086 0.000 1.060 219 S CB -0.109 63.193 63.200 0.170 0.000 0.966 219 S HN 0.401 nan 8.310 nan 0.000 0.501 220 M N 4.370 124.055 119.600 0.143 0.000 2.279 220 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 220 M C 1.750 178.156 176.300 0.176 0.000 1.062 220 M CA 1.128 56.522 55.300 0.157 0.000 1.099 220 M CB -0.209 32.467 32.600 0.127 0.000 1.394 220 M HN 0.612 nan 8.290 nan 0.000 0.426 221 V N 0.178 120.207 119.914 0.192 0.000 2.453 221 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 221 V C 2.044 178.367 176.094 0.382 0.000 1.048 221 V CA 1.614 64.085 62.300 0.285 0.000 1.049 221 V CB -0.494 31.504 31.823 0.291 0.000 0.672 221 V HN 0.435 nan 8.190 nan 0.000 0.457 222 K N -1.366 119.225 120.400 0.318 0.000 2.262 222 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 222 K C 0.811 177.626 176.600 0.359 0.000 1.049 222 K CA 0.395 56.883 56.287 0.335 0.000 0.979 222 K CB 0.149 32.795 32.500 0.244 0.000 0.773 222 K HN 0.544 nan 8.250 nan 0.000 0.474 223 H N 0.690 119.877 119.070 0.194 0.000 2.840 223 H HA 0.223 4.779 4.556 -0.000 0.000 0.340 223 H C -1.197 174.221 175.328 0.151 0.000 1.004 223 H CA -0.813 55.325 56.048 0.150 0.000 1.288 223 H CB 1.055 30.887 29.762 0.117 0.000 1.607 223 H HN -0.070 nan 8.280 nan 0.000 0.522 224 N N 3.503 122.241 118.700 0.063 0.000 2.499 224 N HA 0.035 4.775 4.740 -0.000 0.000 0.281 224 N C 0.451 175.795 175.510 -0.277 0.000 1.098 224 N CA -0.306 52.724 53.050 -0.034 0.000 0.979 224 N CB 1.286 39.835 38.487 0.102 0.000 1.121 224 N HN 0.703 nan 8.380 nan 0.000 0.466 225 N N 0.721 119.296 118.700 -0.209 0.000 2.305 225 N HA 0.005 4.745 4.740 -0.000 0.000 0.179 225 N C -0.272 175.055 175.510 -0.304 0.000 1.019 225 N CA 0.845 53.699 53.050 -0.327 0.000 0.869 225 N CB 0.359 38.708 38.487 -0.231 0.000 1.000 225 N HN 0.517 nan 8.380 nan 0.000 0.431 226 W N 0.320 121.600 121.300 -0.034 0.000 2.819 226 W HA 0.591 5.251 4.660 -0.000 0.000 0.337 226 W C 0.013 176.540 176.519 0.013 0.000 1.077 226 W CA -0.854 56.477 57.345 -0.024 0.000 1.226 226 W CB 1.770 31.212 29.460 -0.031 0.000 1.419 226 W HN -0.160 nan 8.180 nan 0.000 0.502 227 G N 3.367 112.360 108.800 0.321 0.000 2.379 227 G HA2 0.674 4.634 3.960 -0.000 0.000 0.327 227 G HA3 0.674 4.634 3.960 -0.000 0.000 0.327 227 G C -1.324 173.707 174.900 0.218 0.000 1.145 227 G CA -0.657 44.639 45.100 0.328 0.000 0.905 227 G HN 0.320 nan 8.290 nan 0.000 0.466 228 I N 1.978 122.734 120.570 0.309 0.000 2.328 228 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 228 I C 0.346 176.725 176.117 0.437 0.000 1.012 228 I CA -1.102 60.361 61.300 0.272 0.000 1.195 228 I CB 0.902 39.048 38.000 0.244 0.000 1.350 228 I HN 0.497 nan 8.210 nan 0.000 0.464 229 A N 8.213 131.222 122.820 0.316 0.000 2.271 229 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 229 A C -0.343 177.486 177.584 0.409 0.000 1.245 229 A CA -0.448 51.865 52.037 0.461 0.000 0.857 229 A CB 0.613 19.806 19.000 0.321 0.000 1.175 229 A HN 0.636 nan 8.150 nan 0.000 0.512 230 I N 3.754 124.602 120.570 0.463 0.000 2.390 230 I HA 0.299 4.469 4.170 -0.000 0.000 0.283 230 I C -1.202 175.106 176.117 0.319 0.000 1.016 230 I CA -0.297 61.199 61.300 0.326 0.000 1.151 230 I CB 1.190 39.393 38.000 0.338 0.000 1.293 230 I HN 0.449 nan 8.210 nan 0.000 0.458 231 L N 8.520 129.824 121.223 0.135 0.000 2.346 231 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 231 L C -2.367 174.499 176.870 -0.006 0.000 1.006 231 L CA -1.639 53.198 54.840 -0.004 0.000 0.817 231 L CB 1.395 43.368 42.059 -0.143 0.000 1.272 231 L HN 0.291 nan 8.230 nan 0.000 0.421 232 P HA 0.164 nan 4.420 nan 0.000 0.273 232 P C 0.671 178.033 177.300 0.103 0.000 1.319 232 P CA -0.038 63.078 63.100 0.027 0.000 0.885 232 P CB 0.373 32.158 31.700 0.141 0.000 1.015 233 L N 0.958 122.254 121.223 0.120 0.000 2.141 233 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 233 L C 1.236 178.199 176.870 0.155 0.000 1.094 233 L CA 1.384 56.316 54.840 0.153 0.000 0.763 233 L CB -0.224 41.952 42.059 0.194 0.000 0.908 233 L HN 0.319 nan 8.230 nan 0.000 0.437 234 S N -0.744 115.069 115.700 0.189 0.000 2.614 234 S HA 0.466 4.936 4.470 -0.000 0.000 0.288 234 S C -2.572 172.199 174.600 0.285 0.000 1.137 234 S CA -1.555 56.762 58.200 0.195 0.000 0.992 234 S CB 1.526 64.828 63.200 0.171 0.000 1.026 234 S HN -0.211 nan 8.310 nan 0.000 0.486 235 P HA 0.153 nan 4.420 nan 0.000 0.269 235 P C -0.473 176.954 177.300 0.212 0.000 1.209 235 P CA -0.584 62.686 63.100 0.284 0.000 0.776 235 P CB 0.270 32.077 31.700 0.178 0.000 0.876 236 L N 3.112 124.401 121.223 0.110 0.000 2.499 236 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 236 L C 0.010 176.812 176.870 -0.112 0.000 1.195 236 L CA 1.212 55.876 54.840 -0.293 0.000 0.882 236 L CB -0.621 40.873 42.059 -0.942 0.000 1.133 236 L HN 0.283 nan 8.230 nan 0.000 0.483 237 D N 3.915 124.280 120.400 -0.058 0.000 2.753 237 D HA 0.433 5.073 4.640 -0.000 0.000 0.224 237 D C -1.886 174.455 176.300 0.069 0.000 1.213 237 D CA -0.167 53.838 54.000 0.010 0.000 0.833 237 D CB 1.783 42.597 40.800 0.023 0.000 1.607 237 D HN 0.298 nan 8.370 nan 0.000 0.463 238 F N 2.169 122.019 119.950 -0.167 0.000 2.604 238 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 238 F C 0.582 176.278 175.800 -0.174 0.000 1.136 238 F CA 0.391 58.224 58.000 -0.279 0.000 0.989 238 F CB 1.041 39.726 39.000 -0.525 0.000 1.258 238 F HN 0.617 nan 8.300 nan 0.000 0.451 239 A N 4.027 126.283 122.820 -0.941 0.000 5.228 239 A HA -0.386 3.934 4.320 -0.000 0.000 0.354 239 A C 0.922 178.264 177.584 -0.403 0.000 1.628 239 A CA 2.599 54.151 52.037 -0.809 0.000 0.701 239 A CB -1.494 16.707 19.000 -1.332 0.000 1.503 239 A HN 0.837 nan 8.150 nan 0.000 0.412 240 Q N -0.097 119.498 119.800 -0.341 0.000 2.140 240 Q HA 0.249 4.589 4.340 -0.000 0.000 0.227 240 Q C -1.096 174.831 176.000 -0.122 0.000 0.798 240 Q CA 0.565 56.262 55.803 -0.177 0.000 0.987 240 Q CB 0.591 29.250 28.738 -0.132 0.000 1.161 240 Q HN 0.737 nan 8.270 nan 0.000 0.480 241 D N 0.444 120.759 120.400 -0.142 0.000 2.402 241 D HA -0.054 4.586 4.640 -0.000 0.000 0.268 241 D C 0.822 177.122 176.300 -0.001 0.000 1.294 241 D CA 0.392 54.371 54.000 -0.036 0.000 0.945 241 D CB 0.922 41.755 40.800 0.056 0.000 1.112 241 D HN 0.172 nan 8.370 nan 0.000 0.517 242 S N 0.779 116.478 115.700 -0.002 0.000 2.507 242 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 242 S C 1.042 175.657 174.600 0.025 0.000 0.988 242 S CA 0.280 58.485 58.200 0.009 0.000 0.944 242 S CB -0.105 63.099 63.200 0.007 0.000 0.762 242 S HN 0.334 nan 8.310 nan 0.000 0.526 243 S N 1.146 116.868 115.700 0.036 0.000 2.256 243 S HA 0.550 5.020 4.470 -0.000 0.000 0.210 243 S C -0.110 174.520 174.600 0.050 0.000 1.329 243 S CA -0.819 57.406 58.200 0.041 0.000 1.267 243 S CB 0.067 63.291 63.200 0.039 0.000 1.086 243 S HN 0.171 nan 8.310 nan 0.000 0.468 244 V N 1.397 121.342 119.914 0.052 0.000 2.963 244 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 244 V C 0.506 176.602 176.094 0.004 0.000 1.077 244 V CA 0.071 62.398 62.300 0.045 0.000 1.124 244 V CB 0.650 32.501 31.823 0.046 0.000 0.987 244 V HN 0.779 nan 8.190 nan 0.000 0.487 245 E N 2.491 122.689 120.200 -0.004 0.000 2.307 245 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 245 E C -1.371 175.221 176.600 -0.014 0.000 0.900 245 E CA -0.530 55.873 56.400 0.005 0.000 0.790 245 E CB 1.967 31.696 29.700 0.048 0.000 1.261 245 E HN 0.717 nan 8.360 nan 0.000 0.405 246 I N 0.083 120.647 120.570 -0.009 0.000 2.608 246 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 246 I C -2.697 173.471 176.117 0.085 0.000 1.049 246 I CA -2.896 58.399 61.300 -0.008 0.000 1.063 246 I CB 2.032 39.982 38.000 -0.085 0.000 1.248 246 I HN 0.186 nan 8.210 nan 0.000 0.424 247 P HA 0.371 nan 4.420 nan 0.000 0.275 247 P C -0.804 176.493 177.300 -0.005 0.000 1.227 247 P CA 0.133 63.245 63.100 0.020 0.000 0.781 247 P CB 0.882 32.573 31.700 -0.016 0.000 0.906 248 I N 2.158 122.677 120.570 -0.085 0.000 2.378 248 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 248 I C 0.156 176.150 176.117 -0.206 0.000 0.992 248 I CA -0.217 60.968 61.300 -0.192 0.000 1.154 248 I CB 1.649 39.404 38.000 -0.408 0.000 1.315 248 I HN 0.130 nan 8.210 nan 0.000 0.448 249 T N 5.627 120.064 114.554 -0.196 0.000 2.792 249 T HA 0.424 4.774 4.350 -0.000 0.000 0.280 249 T C -0.305 174.240 174.700 -0.258 0.000 0.990 249 T CA -0.452 61.531 62.100 -0.195 0.000 0.960 249 T CB 1.786 70.573 68.868 -0.135 0.000 0.939 249 T HN 0.156 nan 8.240 nan 0.000 0.439 250 V N 4.189 123.908 119.914 -0.325 0.000 2.350 250 V HA 0.435 4.555 4.120 -0.000 0.000 0.276 250 V C 0.298 176.228 176.094 -0.273 0.000 1.028 250 V CA -0.575 61.487 62.300 -0.397 0.000 0.860 250 V CB 1.336 32.721 31.823 -0.731 0.000 0.990 250 V HN 0.944 nan 8.190 nan 0.000 0.453 251 T N 6.932 121.384 114.554 -0.170 0.000 2.779 251 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 251 T C -0.316 174.410 174.700 0.043 0.000 0.987 251 T CA -0.130 61.939 62.100 -0.051 0.000 0.966 251 T CB 0.866 69.701 68.868 -0.055 0.000 0.933 251 T HN 0.396 nan 8.240 nan 0.000 0.442 252 I N 2.212 122.836 120.570 0.090 0.000 2.545 252 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 252 I C -0.232 175.970 176.117 0.141 0.000 1.040 252 I CA -1.244 60.107 61.300 0.086 0.000 1.068 252 I CB 1.966 39.908 38.000 -0.096 0.000 1.251 252 I HN 0.636 nan 8.210 nan 0.000 0.424 253 A N 7.352 130.179 122.820 0.011 0.000 2.311 253 A HA 0.785 5.105 4.320 -0.000 0.000 0.306 253 A C -2.686 174.803 177.584 -0.159 0.000 1.189 253 A CA -1.709 50.177 52.037 -0.252 0.000 0.791 253 A CB 0.668 19.113 19.000 -0.926 0.000 1.172 253 A HN 0.322 nan 8.150 nan 0.000 0.481 254 P HA 0.263 nan 4.420 nan 0.000 0.267 254 P C -0.590 176.544 177.300 -0.277 0.000 1.200 254 P CA 0.539 63.471 63.100 -0.279 0.000 0.772 254 P CB 0.424 31.915 31.700 -0.348 0.000 0.855 255 M N 1.294 120.680 119.600 -0.357 0.000 2.386 255 M HA 0.249 4.729 4.480 -0.000 0.000 0.293 255 M C -0.192 175.880 176.300 -0.379 0.000 1.120 255 M CA -0.581 54.537 55.300 -0.304 0.000 0.909 255 M CB 1.914 34.332 32.600 -0.303 0.000 1.661 255 M HN 0.330 nan 8.290 nan 0.000 0.452 256 C N 1.001 120.060 119.300 -0.402 0.000 4.268 256 C HA -0.137 4.323 4.460 -0.000 0.000 0.299 256 C C 0.568 175.047 174.990 -0.852 0.000 1.429 256 C CA 0.258 58.726 59.018 -0.918 0.000 2.018 256 C CB -3.373 23.711 27.740 -1.094 0.000 1.277 256 C HN 0.931 nan 8.230 nan 0.000 0.767 257 S N 1.551 117.041 115.700 -0.349 0.000 2.498 257 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 257 S C 0.195 174.691 174.600 -0.173 0.000 1.265 257 S CA 0.169 58.213 58.200 -0.260 0.000 1.071 257 S CB 0.551 63.773 63.200 0.036 0.000 0.894 257 S HN 0.811 nan 8.310 nan 0.000 0.491 258 E N 2.351 122.263 120.200 -0.480 0.000 2.314 258 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 258 E C -1.729 174.422 176.600 -0.749 0.000 0.884 258 E CA -0.837 55.365 56.400 -0.330 0.000 0.753 258 E CB 1.093 30.813 29.700 0.034 0.000 1.213 258 E HN 0.396 nan 8.360 nan 0.000 0.432 259 F N 1.487 121.313 119.950 -0.206 0.000 2.540 259 F HA 0.474 5.001 4.527 -0.000 0.000 0.317 259 F C -0.199 175.418 175.800 -0.306 0.000 1.104 259 F CA -0.700 57.066 58.000 -0.389 0.000 0.913 259 F CB 2.176 40.643 39.000 -0.888 0.000 1.170 259 F HN 0.458 nan 8.300 nan 0.000 0.450 260 N N -0.512 118.201 118.700 0.022 0.000 2.453 260 N HA 0.647 5.387 4.740 -0.000 0.000 0.290 260 N C -0.104 175.579 175.510 0.289 0.000 1.250 260 N CA -0.355 52.775 53.050 0.133 0.000 0.815 260 N CB 1.866 40.386 38.487 0.056 0.000 1.381 260 N HN 0.912 nan 8.380 nan 0.000 0.510 261 G N 0.313 109.290 108.800 0.295 0.000 2.324 261 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.292 261 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.292 261 G C -0.568 174.511 174.900 0.298 0.000 1.079 261 G CA -0.241 45.053 45.100 0.324 0.000 1.026 261 G HN 0.419 nan 8.290 nan 0.000 0.506 262 L N 0.165 121.524 121.223 0.228 0.000 2.453 262 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 262 L C 0.724 177.614 176.870 0.033 0.000 1.182 262 L CA 0.475 55.311 54.840 -0.007 0.000 0.858 262 L CB 0.433 42.444 42.059 -0.080 0.000 1.120 262 L HN 0.787 nan 8.230 nan 0.000 0.474 263 R N 2.256 122.775 120.500 0.032 0.000 3.720 263 R HA 0.419 4.759 4.340 -0.000 0.000 0.258 263 R C -0.957 175.403 176.300 0.100 0.000 1.014 263 R CA -0.585 55.548 56.100 0.054 0.000 0.849 263 R CB -0.394 29.929 30.300 0.038 0.000 1.669 263 R HN 0.560 nan 8.270 nan 0.000 0.399 264 N N 0.768 119.497 118.700 0.048 0.000 2.482 264 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 264 N C -0.378 175.039 175.510 -0.156 0.000 1.236 264 N CA -0.520 52.539 53.050 0.015 0.000 0.938 264 N CB 0.934 39.413 38.487 -0.012 0.000 1.128 264 N HN 0.318 nan 8.380 nan 0.000 0.448 265 V N 1.408 121.052 119.914 -0.450 0.000 2.599 265 V HA -0.029 4.091 4.120 -0.000 0.000 0.300 265 V C 0.251 176.159 176.094 -0.311 0.000 1.034 265 V CA 0.200 62.093 62.300 -0.679 0.000 1.115 265 V CB 0.007 31.198 31.823 -1.052 0.000 0.934 265 V HN 0.800 nan 8.190 nan 0.000 0.485 266 T N 7.200 121.644 114.554 -0.183 0.000 2.817 266 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 266 T C 0.216 174.756 174.700 -0.267 0.000 0.958 266 T CA 0.411 62.452 62.100 -0.099 0.000 1.157 266 T CB 0.724 69.666 68.868 0.122 0.000 0.898 266 T HN 1.002 nan 8.240 nan 0.000 0.536 267 A N 6.213 128.883 122.820 -0.250 0.000 2.644 267 A HA 0.593 4.913 4.320 -0.000 0.000 0.343 267 A C -2.079 175.346 177.584 -0.266 0.000 1.324 267 A CA -1.458 50.401 52.037 -0.297 0.000 0.846 267 A CB -0.047 18.828 19.000 -0.208 0.000 1.128 267 A HN 0.557 nan 8.150 nan 0.000 0.484 268 P HA 0.203 nan 4.420 nan 0.000 0.272 268 P C -0.487 176.543 177.300 -0.452 0.000 1.230 268 P CA -0.260 62.596 63.100 -0.406 0.000 0.788 268 P CB 0.663 32.072 31.700 -0.486 0.000 0.949 269 K N 1.715 121.845 120.400 -0.451 0.000 2.268 269 K HA 0.224 4.544 4.320 -0.000 0.000 0.276 269 K C -0.544 175.863 176.600 -0.321 0.000 1.080 269 K CA -0.331 55.784 56.287 -0.287 0.000 0.910 269 K CB -0.181 32.209 32.500 -0.182 0.000 1.163 269 K HN 0.235 nan 8.250 nan 0.000 0.465 270 F N 2.367 122.349 119.950 0.052 0.000 2.660 270 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 270 F C 0.751 176.572 175.800 0.036 0.000 1.132 270 F CA -0.298 57.745 58.000 0.072 0.000 1.372 270 F CB 0.203 39.245 39.000 0.069 0.000 1.003 270 F HN 0.430 nan 8.300 nan 0.000 0.524 271 Q N 0.000 119.878 119.800 0.130 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 271 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481