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 2b2w_1_B DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFM DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KXKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGMKK LDNYKKKDQE TKRWLKNASP DATA SEQUENCE EDVEYYNCQQ ELTDDLHKQY QIVGRIIAHS NQKSAAGYPD YYCKWQGLPY DATA SEQUENCE SECSWEDGAL ISKKFQACID EYFSRK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.597 176.600 -0.004 0.000 1.382 11 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 11 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 12 E N -3.218 116.977 120.200 -0.008 0.000 2.684 12 E HA 0.218 4.565 4.350 -0.004 0.000 0.278 12 E C -0.116 176.476 176.600 -0.013 0.000 1.319 12 E CA 2.021 58.416 56.400 -0.008 0.000 1.404 12 E CB -1.613 28.085 29.700 -0.003 0.000 1.935 12 E HN 1.985 nan 8.360 nan 0.000 0.581 13 F N 0.410 120.356 119.950 -0.006 0.000 2.546 13 F HA 0.773 5.298 4.527 -0.004 0.000 0.320 13 F C 0.530 176.323 175.800 -0.010 0.000 1.076 13 F CA -0.699 57.291 58.000 -0.016 0.000 0.928 13 F CB 1.562 40.559 39.000 -0.006 0.000 1.189 13 F HN 0.215 nan 8.300 nan 0.000 0.465 14 E N 0.965 121.125 120.200 -0.068 0.000 2.345 14 E HA 0.509 4.857 4.350 -0.004 0.000 0.259 14 E C -0.373 176.261 176.600 0.056 0.000 1.117 14 E CA 0.007 56.353 56.400 -0.091 0.000 0.913 14 E CB 1.795 31.197 29.700 -0.498 0.000 1.057 14 E HN 0.804 nan 8.360 nan 0.000 0.432 15 T N 0.295 114.972 114.554 0.204 0.000 2.971 15 T HA 0.447 4.795 4.350 -0.004 0.000 0.304 15 T C -0.347 174.519 174.700 0.277 0.000 1.038 15 T CA -0.710 61.523 62.100 0.222 0.000 1.007 15 T CB 0.359 69.296 68.868 0.115 0.000 1.055 15 T HN 0.311 nan 8.240 nan 0.000 0.451 16 I N 4.579 125.208 120.570 0.098 0.000 2.598 16 I HA 0.180 4.348 4.170 -0.004 0.000 0.284 16 I C 1.431 177.411 176.117 -0.228 0.000 1.140 16 I CA 0.134 61.285 61.300 -0.248 0.000 1.420 16 I CB 0.931 38.678 38.000 -0.422 0.000 1.387 16 I HN 0.862 nan 8.210 nan 0.000 0.553 17 E N 6.407 126.416 120.200 -0.319 0.000 2.134 17 E HA 0.204 4.552 4.350 -0.004 0.000 0.194 17 E C 0.558 176.989 176.600 -0.282 0.000 0.937 17 E CA 0.094 56.361 56.400 -0.222 0.000 0.874 17 E CB 0.712 30.312 29.700 -0.167 0.000 0.853 17 E HN 0.497 nan 8.360 nan 0.000 0.471 18 R N -0.302 119.943 120.500 -0.425 0.000 2.771 18 R HA 0.311 4.649 4.340 -0.004 0.000 0.274 18 R C -1.621 174.315 176.300 -0.607 0.000 0.987 18 R CA -0.699 55.179 56.100 -0.371 0.000 0.908 18 R CB 1.351 31.524 30.300 -0.213 0.000 1.213 18 R HN 0.026 nan 8.270 nan 0.000 0.468 19 F N 3.078 122.811 119.950 -0.362 0.000 2.371 19 F HA 0.228 4.753 4.527 -0.004 0.000 0.363 19 F C 1.458 177.032 175.800 -0.376 0.000 1.122 19 F CA -0.363 57.308 58.000 -0.549 0.000 1.129 19 F CB 1.187 39.594 39.000 -0.988 0.000 1.173 19 F HN 0.303 nan 8.300 nan 0.000 0.489 20 M N 0.546 120.000 119.600 -0.244 0.000 2.476 20 M HA 0.118 4.596 4.480 -0.004 0.000 0.262 20 M C -0.067 176.223 176.300 -0.017 0.000 1.111 20 M CA 0.829 56.041 55.300 -0.147 0.000 1.127 20 M CB -0.643 31.812 32.600 -0.241 0.000 1.376 20 M HN 0.496 nan 8.290 nan 0.000 0.465 21 D N -1.395 118.966 120.400 -0.064 0.000 2.913 21 D HA 0.250 4.888 4.640 -0.004 0.000 0.293 21 D C -1.788 174.646 176.300 0.222 0.000 1.238 21 D CA -0.481 53.596 54.000 0.129 0.000 0.738 21 D CB 1.402 42.264 40.800 0.103 0.000 1.254 21 D HN 0.265 nan 8.370 nan 0.000 0.429 22 C N 0.592 120.171 119.300 0.465 0.000 3.173 22 C HA 1.054 5.512 4.460 -0.004 0.000 0.310 22 C C -1.007 174.212 174.990 0.382 0.000 1.306 22 C CA -0.575 58.736 59.018 0.489 0.000 1.426 22 C CB 1.623 29.595 27.740 0.385 0.000 1.800 22 C HN 0.897 nan 8.230 nan 0.000 0.470 23 R N 0.928 121.507 120.500 0.132 0.000 2.733 23 R HA 0.783 5.121 4.340 -0.004 0.000 0.272 23 R C -2.209 173.960 176.300 -0.219 0.000 1.029 23 R CA -0.730 55.308 56.100 -0.104 0.000 0.888 23 R CB 0.876 30.942 30.300 -0.390 0.000 1.251 23 R HN 0.504 nan 8.270 nan 0.000 0.464 24 I N 1.058 121.505 120.570 -0.204 0.000 2.312 24 I HA 0.608 4.776 4.170 -0.004 0.000 0.290 24 I C 0.150 175.974 176.117 -0.488 0.000 1.008 24 I CA 0.201 61.362 61.300 -0.230 0.000 1.226 24 I CB 1.538 39.510 38.000 -0.047 0.000 1.371 24 I HN 0.810 nan 8.210 nan 0.000 0.468 25 G N 4.681 113.040 108.800 -0.735 0.000 2.672 25 G HA2 0.501 4.458 3.960 -0.004 0.000 0.292 25 G HA3 0.501 4.458 3.960 -0.004 0.000 0.292 25 G C -0.935 173.233 174.900 -1.221 0.000 1.375 25 G CA -1.113 43.291 45.100 -1.160 0.000 0.890 25 G HN 0.531 nan 8.290 nan 0.000 0.476 26 R N 0.776 120.520 120.500 -1.259 0.000 2.500 26 R HA -0.011 4.326 4.340 -0.004 0.000 0.281 26 R C 0.140 176.280 176.300 -0.266 0.000 0.953 26 R CA 0.425 56.243 56.100 -0.469 0.000 1.108 26 R CB 0.237 30.493 30.300 -0.074 0.000 0.901 26 R HN 0.383 nan 8.270 nan 0.000 0.410 27 K N 2.873 123.200 120.400 -0.122 0.000 2.448 27 K HA 0.030 4.347 4.320 -0.004 0.000 0.278 27 K C 0.945 177.514 176.600 -0.051 0.000 1.009 27 K CA 0.920 57.162 56.287 -0.074 0.000 0.995 27 K CB 0.651 33.139 32.500 -0.019 0.000 0.917 27 K HN 0.956 nan 8.250 nan 0.000 0.481 28 G N 1.489 110.263 108.800 -0.043 0.000 2.199 28 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.254 28 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.254 28 G C 0.406 175.287 174.900 -0.032 0.000 0.982 28 G CA 0.120 45.206 45.100 -0.023 0.000 0.632 28 G HN 0.735 nan 8.290 nan 0.000 0.529 29 A N 1.078 123.856 122.820 -0.070 0.000 3.074 29 A HA 0.638 4.956 4.320 -0.004 0.000 0.251 29 A C 0.966 178.524 177.584 -0.043 0.000 1.695 29 A CA 1.467 53.455 52.037 -0.081 0.000 1.343 29 A CB -0.750 18.152 19.000 -0.164 0.000 1.078 29 A HN 1.687 nan 8.150 nan 0.000 0.644 30 T N -3.415 111.147 114.554 0.014 0.000 2.865 30 T HA 0.843 5.191 4.350 -0.004 0.000 0.294 30 T C 0.249 174.990 174.700 0.068 0.000 1.119 30 T CA -0.109 62.040 62.100 0.082 0.000 1.007 30 T CB 1.452 70.374 68.868 0.090 0.000 1.225 30 T HN 2.067 nan 8.240 nan 0.000 0.515 31 G N 0.054 108.909 108.800 0.091 0.000 2.627 31 G HA2 0.307 4.264 3.960 -0.004 0.000 0.214 31 G HA3 0.307 4.264 3.960 -0.004 0.000 0.214 31 G C 0.924 175.829 174.900 0.009 0.000 1.331 31 G CA 0.175 45.299 45.100 0.040 0.000 0.891 31 G HN 1.743 nan 8.290 nan 0.000 0.539 32 A N -1.137 121.659 122.820 -0.039 0.000 1.927 32 A HA -0.016 4.302 4.320 -0.004 0.000 0.220 32 A C 2.698 180.241 177.584 -0.069 0.000 1.185 32 A CA 3.888 55.884 52.037 -0.068 0.000 0.639 32 A CB -1.363 17.600 19.000 -0.061 0.000 0.820 32 A HN 2.551 nan 8.150 nan 0.000 0.451 33 T N -2.490 112.044 114.554 -0.035 0.000 3.155 33 T HA -0.014 4.334 4.350 -0.004 0.000 0.264 33 T C 1.126 175.808 174.700 -0.030 0.000 1.160 33 T CA 1.627 63.707 62.100 -0.033 0.000 1.075 33 T CB -0.900 67.962 68.868 -0.010 0.000 0.921 33 T HN 0.681 nan 8.240 nan 0.000 0.533 34 T N -0.626 113.920 114.554 -0.012 0.000 3.134 34 T HA 0.214 4.561 4.350 -0.004 0.000 0.260 34 T C 0.701 175.406 174.700 0.009 0.000 1.027 34 T CA -0.113 62.018 62.100 0.051 0.000 0.913 34 T CB -0.360 68.621 68.868 0.189 0.000 1.046 34 T HN 0.534 nan 8.240 nan 0.000 0.553 35 T N 0.589 115.050 114.554 -0.155 0.000 2.897 35 T HA 0.401 4.749 4.350 -0.004 0.000 0.294 35 T C 1.600 176.142 174.700 -0.262 0.000 1.004 35 T CA -0.687 61.244 62.100 -0.282 0.000 1.106 35 T CB 0.581 69.045 68.868 -0.674 0.000 0.949 35 T HN 0.099 nan 8.240 nan 0.000 0.520 36 I N 1.110 121.612 120.570 -0.113 0.000 2.181 36 I HA -0.226 3.942 4.170 -0.004 0.000 0.247 36 I C 2.136 178.266 176.117 0.022 0.000 1.081 36 I CA 1.458 62.758 61.300 0.000 0.000 1.340 36 I CB -1.948 36.103 38.000 0.085 0.000 1.036 36 I HN 0.895 nan 8.210 nan 0.000 0.417 37 Y N 0.345 120.677 120.300 0.054 0.000 2.516 37 Y HA 0.534 5.081 4.550 -0.004 0.000 0.291 37 Y C 2.324 178.254 175.900 0.049 0.000 1.131 37 Y CA 0.291 58.420 58.100 0.049 0.000 1.281 37 Y CB -1.121 37.378 38.460 0.064 0.000 1.013 37 Y HN 0.107 nan 8.280 nan 0.000 0.554 38 A N 0.923 123.592 122.820 -0.252 0.000 1.874 38 A HA -0.014 4.304 4.320 -0.004 0.000 0.214 38 A C 2.240 179.807 177.584 -0.029 0.000 1.189 38 A CA 1.481 53.449 52.037 -0.116 0.000 0.615 38 A CB -1.141 17.737 19.000 -0.203 0.000 0.830 38 A HN 0.278 nan 8.150 nan 0.000 0.443 39 V N 0.442 120.332 119.914 -0.041 0.000 2.255 39 V HA -0.313 3.804 4.120 -0.004 0.000 0.247 39 V C 2.392 178.499 176.094 0.021 0.000 1.051 39 V CA 2.457 64.757 62.300 -0.001 0.000 1.018 39 V CB -0.973 30.857 31.823 0.010 0.000 0.641 39 V HN 0.644 nan 8.190 nan 0.000 0.445 40 E N -0.140 120.082 120.200 0.036 0.000 2.209 40 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 40 E C 2.049 178.678 176.600 0.048 0.000 0.993 40 E CA 1.335 57.762 56.400 0.045 0.000 0.819 40 E CB -0.230 29.506 29.700 0.061 0.000 0.745 40 E HN 0.634 nan 8.360 nan 0.000 0.477 41 A N 0.245 123.102 122.820 0.061 0.000 2.140 41 A HA 0.007 4.325 4.320 -0.004 0.000 0.209 41 A C 0.823 178.434 177.584 0.045 0.000 1.181 41 A CA 0.394 52.468 52.037 0.061 0.000 0.824 41 A CB 0.622 19.678 19.000 0.093 0.000 0.879 41 A HN 0.027 nan 8.150 nan 0.000 0.480 42 D N -0.864 119.557 120.400 0.035 0.000 2.602 42 D HA 0.361 4.999 4.640 -0.004 0.000 0.265 42 D C 0.573 176.884 176.300 0.018 0.000 1.454 42 D CA 0.809 54.825 54.000 0.027 0.000 0.795 42 D CB 0.498 41.315 40.800 0.028 0.000 1.140 42 D HN 0.592 nan 8.370 nan 0.000 0.486 43 G N 1.721 110.531 108.800 0.017 0.000 2.712 43 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.686 43 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.686 43 G C -0.949 173.955 174.900 0.007 0.000 1.321 43 G CA -0.807 44.300 45.100 0.012 0.000 0.813 43 G HN 0.103 nan 8.290 nan 0.000 0.599 44 D N 1.411 121.814 120.400 0.005 0.000 2.317 44 D HA 0.561 5.199 4.640 -0.004 0.000 0.234 44 D C -0.598 175.697 176.300 -0.010 0.000 1.112 44 D CA -2.243 51.755 54.000 -0.002 0.000 0.840 44 D CB 1.389 42.188 40.800 -0.002 0.000 1.078 44 D HN 0.049 nan 8.370 nan 0.000 0.486 45 P HA -0.082 nan 4.420 nan 0.000 0.221 45 P C 0.491 177.770 177.300 -0.036 0.000 1.145 45 P CA 0.803 63.890 63.100 -0.021 0.000 0.795 45 P CB 0.266 31.951 31.700 -0.024 0.000 0.775 46 N N -1.036 117.627 118.700 -0.062 0.000 2.203 46 N HA 0.168 4.906 4.740 -0.004 0.000 0.207 46 N C -0.088 175.419 175.510 -0.005 0.000 1.130 46 N CA -0.264 52.737 53.050 -0.082 0.000 0.861 46 N CB -0.249 38.105 38.487 -0.222 0.000 1.005 46 N HN -0.140 nan 8.380 nan 0.000 0.507 47 A N 0.073 122.894 122.820 0.003 0.000 2.548 47 A HA 0.425 4.742 4.320 -0.004 0.000 0.247 47 A C 1.369 178.975 177.584 0.038 0.000 1.067 47 A CA 0.472 52.519 52.037 0.016 0.000 0.757 47 A CB -0.825 18.181 19.000 0.009 0.000 0.996 47 A HN 0.634 nan 8.150 nan 0.000 0.504 48 G N 1.580 110.400 108.800 0.033 0.000 2.323 48 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.292 48 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.292 48 G C -0.003 174.915 174.900 0.031 0.000 1.040 48 G CA 0.419 45.530 45.100 0.018 0.000 0.942 48 G HN 1.487 nan 8.290 nan 0.000 0.506 49 F N -0.217 119.695 119.950 -0.063 0.000 2.538 49 F HA 0.495 5.019 4.527 -0.004 0.000 0.371 49 F C 1.217 176.983 175.800 -0.057 0.000 1.087 49 F CA 0.026 57.985 58.000 -0.068 0.000 1.250 49 F CB 0.997 39.939 39.000 -0.096 0.000 1.110 49 F HN 0.101 nan 8.300 nan 0.000 0.570 50 E N 4.038 123.659 120.200 -0.964 0.000 2.307 50 E HA 0.206 4.554 4.350 -0.004 0.000 0.195 50 E C 0.459 176.659 176.600 -0.666 0.000 0.975 50 E CA 1.216 57.212 56.400 -0.674 0.000 0.878 50 E CB 0.170 29.640 29.700 -0.384 0.000 0.845 50 E HN 0.814 nan 8.360 nan 0.000 0.488 54 E N 1.059 121.197 120.200 -0.103 0.000 2.401 54 E HA 0.343 4.691 4.350 -0.004 0.000 0.283 54 E C -2.975 173.663 176.600 0.064 0.000 1.053 54 E CA -1.336 55.049 56.400 -0.025 0.000 0.842 54 E CB 2.252 31.931 29.700 -0.035 0.000 1.222 54 E HN 0.066 nan 8.360 nan 0.000 0.429 55 P HA 0.171 nan 4.420 nan 0.000 0.271 55 P C 0.049 177.475 177.300 0.211 0.000 1.233 55 P CA 0.047 63.220 63.100 0.123 0.000 0.764 55 P CB 0.997 32.739 31.700 0.070 0.000 0.825 56 G N 2.240 111.169 108.800 0.215 0.000 2.553 56 G HA2 0.402 4.360 3.960 -0.004 0.000 0.278 56 G HA3 0.402 4.360 3.960 -0.004 0.000 0.278 56 G C -0.777 174.105 174.900 -0.029 0.000 1.349 56 G CA -0.305 44.890 45.100 0.158 0.000 1.037 56 G HN 0.688 nan 8.290 nan 0.000 0.508 57 E N -1.120 119.002 120.200 -0.130 0.000 2.748 57 E HA 0.055 4.403 4.350 -0.004 0.000 0.320 57 E C -1.020 175.478 176.600 -0.170 0.000 0.996 57 E CA -0.805 55.523 56.400 -0.120 0.000 0.835 57 E CB 1.031 30.658 29.700 -0.121 0.000 1.265 57 E HN 0.253 nan 8.360 nan 0.000 0.420 58 I N 3.902 124.393 120.570 -0.131 0.000 2.587 58 I HA 0.039 4.207 4.170 -0.004 0.000 0.284 58 I C 0.324 176.254 176.117 -0.311 0.000 1.134 58 I CA 0.763 61.935 61.300 -0.214 0.000 1.410 58 I CB 0.134 38.031 38.000 -0.172 0.000 1.392 58 I HN 0.563 nan 8.210 nan 0.000 0.545 59 Q N 5.963 125.548 119.800 -0.357 0.000 2.394 59 Q HA 0.561 4.899 4.340 -0.004 0.000 0.273 59 Q C -1.655 174.270 176.000 -0.126 0.000 1.089 59 Q CA -0.767 54.920 55.803 -0.192 0.000 0.812 59 Q CB 2.661 31.373 28.738 -0.044 0.000 1.353 59 Q HN 0.390 nan 8.270 nan 0.000 0.438 60 Y N 0.432 120.965 120.300 0.389 0.000 2.429 60 Y HA 0.412 4.960 4.550 -0.004 0.000 0.342 60 Y C -0.592 175.246 175.900 -0.104 0.000 1.004 60 Y CA -1.133 57.108 58.100 0.235 0.000 1.075 60 Y CB 1.236 39.823 38.460 0.212 0.000 1.214 60 Y HN 0.445 nan 8.280 nan 0.000 0.455 61 L N 4.585 125.512 121.223 -0.494 0.000 2.261 61 L HA 0.473 4.811 4.340 -0.004 0.000 0.289 61 L C -1.160 175.307 176.870 -0.672 0.000 1.059 61 L CA -0.408 53.800 54.840 -1.054 0.000 0.816 61 L CB -0.342 40.868 42.059 -1.415 0.000 1.191 61 L HN 0.450 nan 8.230 nan 0.000 0.431 62 I N 4.974 125.112 120.570 -0.719 0.000 2.392 62 I HA 0.384 4.552 4.170 -0.004 0.000 0.295 62 I C -0.116 175.383 176.117 -1.031 0.000 0.985 62 I CA -0.437 60.264 61.300 -0.998 0.000 1.221 62 I CB 1.400 38.566 38.000 -1.390 0.000 1.366 62 I HN 0.456 nan 8.210 nan 0.000 0.467 63 K N 5.978 125.816 120.400 -0.936 0.000 2.240 63 K HA 0.380 4.698 4.320 -0.004 0.000 0.271 63 K C -1.797 174.379 176.600 -0.707 0.000 1.018 63 K CA -0.310 55.542 56.287 -0.724 0.000 0.874 63 K CB 0.421 32.564 32.500 -0.594 0.000 1.098 63 K HN 0.391 nan 8.250 nan 0.000 0.458 64 W N 3.822 124.964 121.300 -0.264 0.000 2.376 64 W HA 0.369 5.027 4.660 -0.004 0.000 0.322 64 W C 0.238 176.747 176.519 -0.017 0.000 1.160 64 W CA -0.888 56.359 57.345 -0.163 0.000 1.218 64 W CB 0.906 30.220 29.460 -0.244 0.000 1.205 64 W HN 0.410 nan 8.180 nan 0.000 0.559 65 K N 1.837 122.396 120.400 0.266 0.000 2.383 65 K HA 0.355 4.673 4.320 -0.004 0.000 0.286 65 K C 0.987 177.746 176.600 0.265 0.000 1.051 65 K CA 1.140 57.535 56.287 0.179 0.000 0.974 65 K CB -0.032 32.537 32.500 0.114 0.000 0.968 65 K HN 0.803 nan 8.250 nan 0.000 0.475 66 G N 3.434 112.335 108.800 0.169 0.000 2.179 66 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.220 66 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.220 66 G C -0.986 173.884 174.900 -0.050 0.000 0.990 66 G CA -0.156 44.974 45.100 0.050 0.000 0.646 66 G HN 0.583 nan 8.290 nan 0.000 0.517 67 W N 1.504 122.825 121.300 0.035 0.000 2.819 67 W HA 0.696 5.354 4.660 -0.004 0.000 0.337 67 W C 0.698 177.263 176.519 0.077 0.000 1.077 67 W CA -0.295 57.087 57.345 0.061 0.000 1.226 67 W CB 1.361 30.849 29.460 0.047 0.000 1.419 67 W HN 0.505 nan 8.180 nan 0.000 0.502 68 S N -0.247 115.698 115.700 0.409 0.000 2.593 68 S HA 0.053 4.521 4.470 -0.004 0.000 0.269 68 S C 0.677 175.238 174.600 -0.065 0.000 1.334 68 S CA -0.020 58.204 58.200 0.040 0.000 1.015 68 S CB 0.715 63.830 63.200 -0.142 0.000 0.912 68 S HN 0.621 nan 8.310 nan 0.000 0.541 69 H N 0.417 119.296 119.070 -0.318 0.000 2.460 69 H HA -0.068 4.486 4.556 -0.004 0.000 0.297 69 H C 1.585 176.772 175.328 -0.235 0.000 1.103 69 H CA 1.652 57.559 56.048 -0.236 0.000 1.292 69 H CB -0.331 29.311 29.762 -0.199 0.000 1.376 69 H HN 0.598 nan 8.280 nan 0.000 0.531 70 I N 0.364 120.744 120.570 -0.316 0.000 2.530 70 I HA -0.261 3.906 4.170 -0.004 0.000 0.257 70 I C 1.211 177.266 176.117 -0.104 0.000 1.179 70 I CA 1.504 62.660 61.300 -0.240 0.000 1.440 70 I CB -0.171 37.613 38.000 -0.361 0.000 1.087 70 I HN 0.396 nan 8.210 nan 0.000 0.440 71 H N 0.166 119.342 119.070 0.177 0.000 2.517 71 H HA 0.259 4.812 4.556 -0.004 0.000 0.282 71 H C 0.188 175.558 175.328 0.070 0.000 1.023 71 H CA -0.274 55.894 56.048 0.200 0.000 1.169 71 H CB -0.637 29.306 29.762 0.301 0.000 1.454 71 H HN 0.299 nan 8.280 nan 0.000 0.556 72 N N 2.331 121.062 118.700 0.051 0.000 2.441 72 N HA 0.015 4.753 4.740 -0.004 0.000 0.251 72 N C 0.820 176.285 175.510 -0.076 0.000 1.242 72 N CA 0.522 53.518 53.050 -0.090 0.000 0.898 72 N CB 0.963 39.310 38.487 -0.232 0.000 1.100 72 N HN 0.327 nan 8.380 nan 0.000 0.443 73 T N -2.880 111.619 114.554 -0.092 0.000 2.883 73 T HA 0.544 4.891 4.350 -0.004 0.000 0.301 73 T C -1.018 173.607 174.700 -0.126 0.000 1.158 73 T CA -0.906 61.181 62.100 -0.023 0.000 1.007 73 T CB 0.773 69.727 68.868 0.143 0.000 1.186 73 T HN 0.368 nan 8.240 nan 0.000 0.499 74 W N 1.111 122.407 121.300 -0.007 0.000 2.316 74 W HA 0.645 5.303 4.660 -0.003 0.000 0.321 74 W C 0.561 177.097 176.519 0.028 0.000 1.203 74 W CA -0.080 57.258 57.345 -0.012 0.000 1.214 74 W CB 0.895 30.331 29.460 -0.040 0.000 1.169 74 W HN 0.630 nan 8.180 nan 0.000 0.561 75 E N 0.617 120.995 120.200 0.297 0.000 2.433 75 E HA 0.319 4.667 4.350 -0.004 0.000 0.278 75 E C -1.156 175.616 176.600 0.286 0.000 0.976 75 E CA -0.899 55.648 56.400 0.243 0.000 0.793 75 E CB 2.083 31.915 29.700 0.219 0.000 1.311 75 E HN 0.222 nan 8.360 nan 0.000 0.460 76 T N -0.750 113.943 114.554 0.232 0.000 2.950 76 T HA 0.176 4.524 4.350 -0.004 0.000 0.288 76 T C 0.916 175.779 174.700 0.272 0.000 1.035 76 T CA -0.356 61.891 62.100 0.244 0.000 1.028 76 T CB 1.408 70.351 68.868 0.125 0.000 1.109 76 T HN 0.577 nan 8.240 nan 0.000 0.514 77 E N 0.519 120.903 120.200 0.307 0.000 2.171 77 E HA -0.202 4.146 4.350 -0.004 0.000 0.197 77 E C 1.298 177.980 176.600 0.137 0.000 0.997 77 E CA 1.598 58.124 56.400 0.209 0.000 0.810 77 E CB 0.162 29.975 29.700 0.188 0.000 0.738 77 E HN 0.577 nan 8.360 nan 0.000 0.467 78 E N -0.618 119.655 120.200 0.121 0.000 2.028 78 E HA -0.128 4.220 4.350 -0.004 0.000 0.190 78 E C 2.205 178.854 176.600 0.081 0.000 0.984 78 E CA 1.902 58.353 56.400 0.085 0.000 0.800 78 E CB -0.521 29.220 29.700 0.068 0.000 0.758 78 E HN 0.433 nan 8.360 nan 0.000 0.448 79 T N -0.648 113.961 114.554 0.092 0.000 2.849 79 T HA -0.146 4.202 4.350 -0.004 0.000 0.270 79 T C 1.753 176.509 174.700 0.093 0.000 1.066 79 T CA 0.767 62.916 62.100 0.082 0.000 1.130 79 T CB -0.247 68.675 68.868 0.091 0.000 0.864 79 T HN -0.058 nan 8.240 nan 0.000 0.481 80 L N 2.365 123.661 121.223 0.122 0.000 1.994 80 L HA 0.021 4.359 4.340 -0.004 0.000 0.208 80 L C 2.746 179.670 176.870 0.089 0.000 1.071 80 L CA 1.923 56.841 54.840 0.130 0.000 0.745 80 L CB -0.751 41.388 42.059 0.134 0.000 0.892 80 L HN 0.487 nan 8.230 nan 0.000 0.431 81 K N -0.910 119.535 120.400 0.075 0.000 2.365 81 K HA -0.083 4.235 4.320 -0.004 0.000 0.199 81 K C 1.654 178.279 176.600 0.041 0.000 1.045 81 K CA 1.245 57.565 56.287 0.055 0.000 0.962 81 K CB -0.494 32.037 32.500 0.051 0.000 0.759 81 K HN 0.407 nan 8.250 nan 0.000 0.469 82 Q N 1.509 121.334 119.800 0.041 0.000 2.444 82 Q HA 0.048 4.385 4.340 -0.004 0.000 0.206 82 Q C 1.355 177.364 176.000 0.016 0.000 0.948 82 Q CA 0.657 56.476 55.803 0.027 0.000 0.946 82 Q CB -0.307 28.447 28.738 0.028 0.000 1.027 82 Q HN 0.685 nan 8.270 nan 0.000 0.513 83 Q N -0.848 118.963 119.800 0.017 0.000 2.185 83 Q HA 0.156 4.493 4.340 -0.004 0.000 0.234 83 Q C -0.345 175.653 176.000 -0.003 0.000 0.819 83 Q CA -0.040 55.760 55.803 -0.006 0.000 0.961 83 Q CB 0.959 29.682 28.738 -0.025 0.000 1.140 83 Q HN 0.676 nan 8.270 nan 0.000 0.492 84 N N -0.170 118.540 118.700 0.017 0.000 2.782 84 N HA -0.134 4.604 4.740 -0.004 0.000 0.251 84 N C -0.540 174.987 175.510 0.029 0.000 1.101 84 N CA 0.535 53.597 53.050 0.020 0.000 0.764 84 N CB -1.778 36.714 38.487 0.009 0.000 1.122 84 N HN 0.034 nan 8.380 nan 0.000 0.561 85 V N 1.511 121.455 119.914 0.050 0.000 2.814 85 V HA -0.077 4.041 4.120 -0.004 0.000 0.307 85 V C 1.335 177.475 176.094 0.078 0.000 1.089 85 V CA 0.399 62.752 62.300 0.087 0.000 1.212 85 V CB 0.564 32.497 31.823 0.183 0.000 0.912 85 V HN 0.104 nan 8.190 nan 0.000 0.497 86 R N 2.984 123.532 120.500 0.080 0.000 2.500 86 R HA 0.534 4.872 4.340 -0.004 0.000 0.275 86 R C 1.157 177.487 176.300 0.050 0.000 1.051 86 R CA 0.077 56.211 56.100 0.057 0.000 1.088 86 R CB 0.385 30.715 30.300 0.050 0.000 1.063 86 R HN 1.155 nan 8.270 nan 0.000 0.511 87 G N 1.082 109.902 108.800 0.034 0.000 2.141 87 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.231 87 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.231 87 G C 0.882 175.803 174.900 0.035 0.000 0.984 87 G CA 0.128 45.241 45.100 0.022 0.000 0.660 87 G HN 0.414 nan 8.290 nan 0.000 0.525 88 M N 0.781 120.407 119.600 0.044 0.000 2.192 88 M HA -0.129 4.349 4.480 -0.004 0.000 0.259 88 M C 2.670 179.004 176.300 0.057 0.000 1.071 88 M CA 2.502 57.835 55.300 0.055 0.000 1.082 88 M CB -1.019 31.608 32.600 0.046 0.000 1.373 88 M HN 0.774 nan 8.290 nan 0.000 0.408 89 K N 0.449 120.876 120.400 0.045 0.000 2.160 89 K HA -0.197 4.120 4.320 -0.004 0.000 0.206 89 K C 1.687 178.317 176.600 0.051 0.000 1.047 89 K CA 1.450 57.760 56.287 0.037 0.000 0.930 89 K CB -0.524 31.994 32.500 0.031 0.000 0.720 89 K HN 0.356 nan 8.250 nan 0.000 0.450 90 K N 0.614 121.071 120.400 0.096 0.000 2.148 90 K HA -0.095 4.223 4.320 -0.004 0.000 0.204 90 K C 2.124 178.818 176.600 0.156 0.000 1.050 90 K CA 1.049 57.436 56.287 0.166 0.000 0.942 90 K CB -0.267 32.374 32.500 0.235 0.000 0.724 90 K HN 0.094 nan 8.250 nan 0.000 0.446 91 L N 2.139 123.446 121.223 0.139 0.000 2.079 91 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 91 L C 1.184 177.910 176.870 -0.240 0.000 1.081 91 L CA 1.958 56.685 54.840 -0.189 0.000 0.752 91 L CB -0.427 41.606 42.059 -0.042 0.000 0.896 91 L HN 0.097 nan 8.230 nan 0.000 0.433 92 D N -0.704 119.642 120.400 -0.091 0.000 2.149 92 D HA -0.124 4.514 4.640 -0.004 0.000 0.201 92 D C 1.806 178.063 176.300 -0.071 0.000 0.972 92 D CA 0.948 54.907 54.000 -0.069 0.000 0.835 92 D CB -0.342 40.442 40.800 -0.027 0.000 0.966 92 D HN 0.401 nan 8.370 nan 0.000 0.476 93 N N 0.341 119.009 118.700 -0.052 0.000 2.106 93 N HA -0.170 4.568 4.740 -0.004 0.000 0.188 93 N C 1.779 177.244 175.510 -0.075 0.000 1.029 93 N CA 0.588 53.615 53.050 -0.038 0.000 0.848 93 N CB -0.810 37.682 38.487 0.007 0.000 1.007 93 N HN 0.260 nan 8.380 nan 0.000 0.423 94 Y N 2.101 122.235 120.300 -0.275 0.000 2.207 94 Y HA -0.176 4.371 4.550 -0.004 0.000 0.287 94 Y C 2.038 177.781 175.900 -0.262 0.000 1.156 94 Y CA 1.621 59.504 58.100 -0.361 0.000 1.182 94 Y CB 0.008 37.925 38.460 -0.906 0.000 0.979 94 Y HN -0.007 nan 8.280 nan 0.000 0.521 95 K N -0.246 120.027 120.400 -0.211 0.000 1.985 95 K HA -0.198 4.120 4.320 -0.004 0.000 0.210 95 K C 2.125 178.643 176.600 -0.136 0.000 1.047 95 K CA 1.688 57.891 56.287 -0.141 0.000 0.932 95 K CB -0.240 32.219 32.500 -0.068 0.000 0.716 95 K HN -0.041 nan 8.250 nan 0.000 0.439 96 K N 1.482 121.820 120.400 -0.102 0.000 2.147 96 K HA -0.127 4.191 4.320 -0.004 0.000 0.205 96 K C 1.825 178.365 176.600 -0.100 0.000 1.049 96 K CA 1.344 57.586 56.287 -0.076 0.000 0.936 96 K CB -0.090 32.381 32.500 -0.049 0.000 0.722 96 K HN -0.112 nan 8.250 nan 0.000 0.446 97 K N 1.064 121.374 120.400 -0.150 0.000 2.002 97 K HA -0.159 4.159 4.320 -0.004 0.000 0.209 97 K C 1.692 178.179 176.600 -0.188 0.000 1.048 97 K CA 2.083 58.274 56.287 -0.160 0.000 0.930 97 K CB -0.738 31.647 32.500 -0.191 0.000 0.714 97 K HN 0.185 nan 8.250 nan 0.000 0.438 98 D N -0.175 120.032 120.400 -0.321 0.000 2.123 98 D HA -0.173 4.464 4.640 -0.004 0.000 0.196 98 D C 1.747 177.991 176.300 -0.093 0.000 0.992 98 D CA 1.504 55.348 54.000 -0.260 0.000 0.833 98 D CB 0.031 40.611 40.800 -0.367 0.000 0.954 98 D HN 0.358 nan 8.370 nan 0.000 0.455 99 Q N -0.503 119.253 119.800 -0.073 0.000 2.167 99 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 99 Q C 2.024 178.024 176.000 0.001 0.000 0.970 99 Q CA 1.073 56.863 55.803 -0.022 0.000 0.855 99 Q CB -0.033 28.694 28.738 -0.017 0.000 0.911 99 Q HN 0.314 nan 8.270 nan 0.000 0.438 100 E N -0.009 120.184 120.200 -0.011 0.000 2.058 100 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 100 E C 2.031 178.675 176.600 0.072 0.000 0.997 100 E CA 1.892 58.301 56.400 0.016 0.000 0.801 100 E CB -0.012 29.677 29.700 -0.018 0.000 0.746 100 E HN 0.467 nan 8.360 nan 0.000 0.450 101 T N -2.163 112.431 114.554 0.066 0.000 3.055 101 T HA 0.028 4.376 4.350 -0.004 0.000 0.265 101 T C 1.636 176.445 174.700 0.181 0.000 1.111 101 T CA 0.615 62.816 62.100 0.168 0.000 1.118 101 T CB 0.034 69.000 68.868 0.163 0.000 0.909 101 T HN -0.122 nan 8.240 nan 0.000 0.501 102 K N 0.951 121.403 120.400 0.086 0.000 2.186 102 K HA 0.305 4.623 4.320 -0.004 0.000 0.202 102 K C 2.588 179.204 176.600 0.026 0.000 1.052 102 K CA 0.562 56.871 56.287 0.036 0.000 0.965 102 K CB -0.107 32.403 32.500 0.017 0.000 0.746 102 K HN 0.341 nan 8.250 nan 0.000 0.457 103 R N -1.203 119.331 120.500 0.057 0.000 2.066 103 R HA -0.131 4.207 4.340 -0.004 0.000 0.232 103 R C 2.021 178.357 176.300 0.060 0.000 1.131 103 R CA 1.652 57.779 56.100 0.045 0.000 0.955 103 R CB -0.500 29.834 30.300 0.057 0.000 0.851 103 R HN 0.298 nan 8.270 nan 0.000 0.432 104 W N 1.292 122.560 121.300 -0.052 0.000 2.342 104 W HA -0.175 4.483 4.660 -0.003 0.000 0.297 104 W C 1.612 178.081 176.519 -0.083 0.000 1.213 104 W CA 0.966 58.279 57.345 -0.053 0.000 1.251 104 W CB -0.285 29.153 29.460 -0.037 0.000 1.136 104 W HN -0.002 nan 8.180 nan 0.000 0.526 105 L N 1.585 122.692 121.223 -0.194 0.000 2.131 105 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 105 L C 2.374 179.010 176.870 -0.391 0.000 1.092 105 L CA 1.929 56.492 54.840 -0.462 0.000 0.759 105 L CB -1.063 40.828 42.059 -0.281 0.000 0.903 105 L HN -0.117 nan 8.230 nan 0.000 0.435 106 K N -0.506 119.750 120.400 -0.241 0.000 2.209 106 K HA -0.069 4.249 4.320 -0.004 0.000 0.204 106 K C 1.316 177.792 176.600 -0.206 0.000 1.048 106 K CA 1.266 57.445 56.287 -0.180 0.000 0.940 106 K CB -0.021 32.415 32.500 -0.106 0.000 0.729 106 K HN 0.337 nan 8.250 nan 0.000 0.451 107 N N -0.659 117.872 118.700 -0.282 0.000 2.143 107 N HA 0.154 4.892 4.740 -0.004 0.000 0.222 107 N C -0.960 174.331 175.510 -0.366 0.000 1.264 107 N CA 0.185 53.082 53.050 -0.254 0.000 0.897 107 N CB 0.909 39.295 38.487 -0.168 0.000 1.092 107 N HN 0.070 nan 8.380 nan 0.000 0.516 108 A N 1.715 124.158 122.820 -0.628 0.000 2.546 108 A HA 0.216 4.534 4.320 -0.004 0.000 0.243 108 A C 0.999 178.358 177.584 -0.375 0.000 1.063 108 A CA -0.085 51.490 52.037 -0.771 0.000 0.757 108 A CB 0.000 18.224 19.000 -1.293 0.000 0.991 108 A HN 0.303 nan 8.150 nan 0.000 0.503 109 S N 3.773 119.337 115.700 -0.226 0.000 2.566 109 S HA 0.160 4.628 4.470 -0.004 0.000 0.280 109 S C -1.072 173.469 174.600 -0.099 0.000 1.343 109 S CA -0.155 57.975 58.200 -0.116 0.000 1.036 109 S CB 0.238 63.409 63.200 -0.049 0.000 0.866 109 S HN 0.632 nan 8.310 nan 0.000 0.526 110 P HA -0.117 nan 4.420 nan 0.000 0.216 110 P C 1.391 178.692 177.300 0.003 0.000 1.153 110 P CA 2.269 65.346 63.100 -0.039 0.000 0.858 110 P CB -0.420 31.264 31.700 -0.027 0.000 0.789 111 E N 0.345 120.557 120.200 0.019 0.000 2.274 111 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 111 E C 1.750 178.417 176.600 0.112 0.000 0.996 111 E CA 1.144 57.580 56.400 0.060 0.000 0.840 111 E CB -1.189 28.538 29.700 0.045 0.000 0.772 111 E HN 0.256 nan 8.360 nan 0.000 0.491 112 D N -0.332 120.123 120.400 0.093 0.000 2.213 112 D HA -0.040 4.598 4.640 -0.004 0.000 0.205 112 D C 2.081 178.532 176.300 0.252 0.000 0.961 112 D CA 1.060 55.178 54.000 0.196 0.000 0.853 112 D CB 0.446 41.354 40.800 0.180 0.000 0.967 112 D HN 0.326 nan 8.370 nan 0.000 0.496 113 V N 1.287 121.244 119.914 0.071 0.000 2.358 113 V HA -0.199 3.919 4.120 -0.004 0.000 0.246 113 V C 2.473 178.682 176.094 0.192 0.000 1.047 113 V CA 1.650 63.983 62.300 0.055 0.000 1.035 113 V CB -0.426 31.357 31.823 -0.067 0.000 0.658 113 V HN 0.214 nan 8.190 nan 0.000 0.452 114 E N -0.478 119.815 120.200 0.155 0.000 2.038 114 E HA -0.303 4.045 4.350 -0.004 0.000 0.195 114 E C 2.229 178.952 176.600 0.205 0.000 1.000 114 E CA 1.957 58.447 56.400 0.151 0.000 0.803 114 E CB -0.333 29.437 29.700 0.116 0.000 0.750 114 E HN 0.665 nan 8.360 nan 0.000 0.448 115 Y N 0.002 120.383 120.300 0.134 0.000 2.128 115 Y HA -0.331 4.216 4.550 -0.004 0.000 0.284 115 Y C 2.218 178.216 175.900 0.164 0.000 1.154 115 Y CA 2.292 60.470 58.100 0.130 0.000 1.149 115 Y CB -0.653 37.891 38.460 0.140 0.000 0.976 115 Y HN 0.260 nan 8.280 nan 0.000 0.505 116 Y N 1.045 121.521 120.300 0.294 0.000 2.165 116 Y HA -0.317 4.231 4.550 -0.003 0.000 0.286 116 Y C 1.921 177.867 175.900 0.076 0.000 1.155 116 Y CA 2.348 60.583 58.100 0.225 0.000 1.164 116 Y CB -0.827 37.847 38.460 0.356 0.000 0.978 116 Y HN 0.255 nan 8.280 nan 0.000 0.513 117 N N -1.036 117.832 118.700 0.280 0.000 2.142 117 N HA -0.182 4.555 4.740 -0.004 0.000 0.186 117 N C 1.920 177.414 175.510 -0.028 0.000 1.023 117 N CA 1.755 54.889 53.050 0.139 0.000 0.852 117 N CB -0.609 37.972 38.487 0.157 0.000 0.998 117 N HN 0.325 nan 8.380 nan 0.000 0.424 118 C N 0.753 120.017 119.300 -0.061 0.000 2.429 118 C HA -0.053 4.405 4.460 -0.004 0.000 0.277 118 C C 2.640 177.511 174.990 -0.199 0.000 1.262 118 C CA 0.574 59.520 59.018 -0.120 0.000 1.733 118 C CB -0.830 26.830 27.740 -0.134 0.000 2.010 118 C HN 0.483 nan 8.230 nan 0.000 0.483 119 Q N 0.200 119.818 119.800 -0.302 0.000 2.124 119 Q HA -0.153 4.185 4.340 -0.004 0.000 0.202 119 Q C 2.261 178.097 176.000 -0.273 0.000 0.977 119 Q CA 1.363 56.971 55.803 -0.324 0.000 0.850 119 Q CB -0.545 27.951 28.738 -0.405 0.000 0.901 119 Q HN 0.684 nan 8.270 nan 0.000 0.429 120 Q N 0.402 120.021 119.800 -0.302 0.000 2.297 120 Q HA -0.080 4.258 4.340 -0.004 0.000 0.204 120 Q C 1.762 177.648 176.000 -0.190 0.000 0.962 120 Q CA 0.676 56.315 55.803 -0.274 0.000 0.879 120 Q CB 0.085 28.634 28.738 -0.315 0.000 0.947 120 Q HN 0.529 nan 8.270 nan 0.000 0.462 121 E N 0.369 120.477 120.200 -0.152 0.000 2.028 121 E HA -0.113 4.235 4.350 -0.004 0.000 0.191 121 E C 2.202 178.714 176.600 -0.146 0.000 0.988 121 E CA 0.652 56.982 56.400 -0.117 0.000 0.799 121 E CB -0.048 29.602 29.700 -0.084 0.000 0.755 121 E HN 0.256 nan 8.360 nan 0.000 0.447 122 L N 0.626 121.756 121.223 -0.156 0.000 1.956 122 L HA -0.245 4.093 4.340 -0.004 0.000 0.216 122 L C 2.711 179.451 176.870 -0.218 0.000 1.073 122 L CA 1.621 56.368 54.840 -0.155 0.000 0.762 122 L CB -1.269 40.705 42.059 -0.143 0.000 0.889 122 L HN 0.188 nan 8.230 nan 0.000 0.433 123 T N -0.309 114.086 114.554 -0.266 0.000 2.592 123 T HA -0.258 4.090 4.350 -0.004 0.000 0.267 123 T C 1.510 175.790 174.700 -0.699 0.000 1.060 123 T CA 2.050 63.893 62.100 -0.429 0.000 1.167 123 T CB -0.419 68.227 68.868 -0.370 0.000 0.863 123 T HN 0.392 nan 8.240 nan 0.000 0.431 124 D N 0.904 121.022 120.400 -0.470 0.000 2.178 124 D HA -0.091 4.546 4.640 -0.004 0.000 0.201 124 D C 1.915 178.053 176.300 -0.269 0.000 0.980 124 D CA 0.967 54.747 54.000 -0.367 0.000 0.842 124 D CB -0.357 40.345 40.800 -0.162 0.000 0.948 124 D HN 0.413 nan 8.370 nan 0.000 0.472 125 D N 0.457 120.725 120.400 -0.221 0.000 2.123 125 D HA -0.086 4.552 4.640 -0.004 0.000 0.200 125 D C 2.323 178.509 176.300 -0.190 0.000 0.976 125 D CA 0.126 54.034 54.000 -0.153 0.000 0.831 125 D CB -0.178 40.558 40.800 -0.107 0.000 0.974 125 D HN 0.099 nan 8.370 nan 0.000 0.469 126 L N 1.051 122.131 121.223 -0.239 0.000 1.990 126 L HA -0.207 4.131 4.340 -0.004 0.000 0.213 126 L C 2.288 178.846 176.870 -0.520 0.000 1.072 126 L CA 1.783 56.477 54.840 -0.244 0.000 0.755 126 L CB -1.608 40.357 42.059 -0.157 0.000 0.889 126 L HN 0.318 nan 8.230 nan 0.000 0.432 127 H N -0.345 118.299 119.070 -0.711 0.000 2.390 127 H HA -0.181 4.373 4.556 -0.004 0.000 0.298 127 H C 2.156 177.077 175.328 -0.679 0.000 1.106 127 H CA 1.095 56.545 56.048 -0.998 0.000 1.297 127 H CB 0.162 29.634 29.762 -0.483 0.000 1.375 127 H HN 0.363 nan 8.280 nan 0.000 0.509 128 K N 0.484 120.747 120.400 -0.228 0.000 2.211 128 K HA -0.126 4.192 4.320 -0.004 0.000 0.203 128 K C 2.201 178.757 176.600 -0.073 0.000 1.050 128 K CA 0.689 56.912 56.287 -0.108 0.000 0.945 128 K CB 0.120 32.592 32.500 -0.046 0.000 0.732 128 K HN 0.313 nan 8.250 nan 0.000 0.451 129 Q N 0.047 119.782 119.800 -0.108 0.000 2.084 129 Q HA -0.158 4.179 4.340 -0.004 0.000 0.202 129 Q C 1.910 177.995 176.000 0.141 0.000 0.978 129 Q CA 1.412 57.232 55.803 0.028 0.000 0.844 129 Q CB -0.475 28.289 28.738 0.044 0.000 0.898 129 Q HN 0.420 nan 8.270 nan 0.000 0.426 130 Y N 1.557 121.788 120.300 -0.116 0.000 2.365 130 Y HA -0.175 4.373 4.550 -0.003 0.000 0.287 130 Y C 1.829 177.574 175.900 -0.258 0.000 1.162 130 Y CA 0.899 58.854 58.100 -0.241 0.000 1.260 130 Y CB -0.713 37.352 38.460 -0.658 0.000 0.976 130 Y HN 0.338 nan 8.280 nan 0.000 0.548 131 Q N -0.211 119.598 119.800 0.016 0.000 2.360 131 Q HA 0.220 4.557 4.340 -0.004 0.000 0.202 131 Q C -0.079 176.064 176.000 0.237 0.000 0.915 131 Q CA 0.129 55.906 55.803 -0.043 0.000 0.943 131 Q CB 0.431 29.191 28.738 0.036 0.000 1.064 131 Q HN 0.360 nan 8.270 nan 0.000 0.511 132 I N 1.237 121.989 120.570 0.303 0.000 2.336 132 I HA 0.177 4.345 4.170 -0.004 0.000 0.292 132 I C -0.153 176.016 176.117 0.087 0.000 0.991 132 I CA -0.991 60.475 61.300 0.277 0.000 1.227 132 I CB 1.752 39.892 38.000 0.234 0.000 1.366 132 I HN -0.208 nan 8.210 nan 0.000 0.466 133 V N 5.992 125.520 119.914 -0.645 0.000 2.521 133 V HA 0.074 4.192 4.120 -0.004 0.000 0.286 133 V C 1.294 177.119 176.094 -0.449 0.000 1.034 133 V CA 0.521 62.290 62.300 -0.886 0.000 1.045 133 V CB 0.974 31.975 31.823 -1.371 0.000 0.974 133 V HN 1.074 nan 8.190 nan 0.000 0.480 134 G N 5.000 113.573 108.800 -0.378 0.000 2.719 134 G HA2 0.195 4.152 3.960 -0.004 0.000 0.211 134 G HA3 0.195 4.152 3.960 -0.004 0.000 0.211 134 G C 0.554 175.319 174.900 -0.225 0.000 1.140 134 G CA -0.031 44.938 45.100 -0.218 0.000 0.790 134 G HN 0.579 nan 8.290 nan 0.000 0.529 135 R N -0.851 119.445 120.500 -0.339 0.000 2.858 135 R HA 0.230 4.567 4.340 -0.004 0.000 0.252 135 R C -2.021 174.046 176.300 -0.388 0.000 1.063 135 R CA -0.741 55.195 56.100 -0.274 0.000 0.955 135 R CB 0.668 30.867 30.300 -0.168 0.000 1.259 135 R HN -0.031 nan 8.270 nan 0.000 0.477 136 I N 4.833 125.184 120.570 -0.366 0.000 2.342 136 I HA 0.196 4.364 4.170 -0.004 0.000 0.291 136 I C 0.955 176.822 176.117 -0.416 0.000 1.010 136 I CA -0.076 60.903 61.300 -0.534 0.000 1.308 136 I CB 1.374 38.882 38.000 -0.820 0.000 1.400 136 I HN 0.608 nan 8.210 nan 0.000 0.488 137 I N 4.764 125.124 120.570 -0.349 0.000 3.265 137 I HA 0.420 4.588 4.170 -0.004 0.000 0.282 137 I C 0.855 176.944 176.117 -0.047 0.000 1.207 137 I CA 0.452 61.697 61.300 -0.091 0.000 1.449 137 I CB -0.256 37.777 38.000 0.055 0.000 1.121 137 I HN 0.673 nan 8.210 nan 0.000 0.442 138 A N -0.775 121.898 122.820 -0.244 0.000 2.540 138 A HA 0.686 5.003 4.320 -0.004 0.000 0.291 138 A C -1.444 176.216 177.584 0.125 0.000 1.083 138 A CA -0.598 51.434 52.037 -0.008 0.000 0.650 138 A CB 0.865 19.889 19.000 0.039 0.000 1.292 138 A HN 0.267 nan 8.150 nan 0.000 0.435 139 H N -0.628 118.630 119.070 0.314 0.000 3.008 139 H HA 0.840 5.393 4.556 -0.004 0.000 0.354 139 H C -0.511 175.080 175.328 0.439 0.000 1.252 139 H CA -0.073 56.281 56.048 0.510 0.000 1.117 139 H CB 1.085 31.173 29.762 0.542 0.000 1.857 139 H HN 1.141 nan 8.280 nan 0.000 0.547 140 S N 0.350 116.143 115.700 0.155 0.000 2.730 140 S HA 0.241 4.708 4.470 -0.004 0.000 0.284 140 S C 0.164 174.717 174.600 -0.079 0.000 1.153 140 S CA -0.422 57.702 58.200 -0.126 0.000 0.995 140 S CB 1.323 64.368 63.200 -0.257 0.000 1.058 140 S HN 0.690 nan 8.310 nan 0.000 0.552 141 N N 0.135 118.780 118.700 -0.091 0.000 2.305 141 N HA 0.056 4.794 4.740 -0.004 0.000 0.179 141 N C 0.048 175.562 175.510 0.006 0.000 1.019 141 N CA 0.401 53.445 53.050 -0.010 0.000 0.869 141 N CB -0.296 38.174 38.487 -0.030 0.000 1.000 141 N HN 0.621 nan 8.380 nan 0.000 0.431 142 Q N 1.108 120.883 119.800 -0.042 0.000 2.315 142 Q HA 0.061 4.399 4.340 -0.004 0.000 0.289 142 Q C -0.373 175.621 176.000 -0.011 0.000 1.044 142 Q CA 0.794 56.574 55.803 -0.037 0.000 0.920 142 Q CB 0.604 29.299 28.738 -0.072 0.000 1.214 142 Q HN 0.180 nan 8.270 nan 0.000 0.392 143 K N 1.320 121.720 120.400 0.000 0.000 2.259 143 K HA 0.382 4.700 4.320 -0.004 0.000 0.252 143 K C -0.068 176.541 176.600 0.016 0.000 0.936 143 K CA -0.432 55.864 56.287 0.015 0.000 0.810 143 K CB 1.670 34.176 32.500 0.010 0.000 1.143 143 K HN 0.780 nan 8.250 nan 0.000 0.427 144 S N 1.060 116.789 115.700 0.048 0.000 2.558 144 S HA 0.050 4.518 4.470 -0.004 0.000 0.297 144 S C 0.658 175.284 174.600 0.045 0.000 1.283 144 S CA 0.405 58.648 58.200 0.072 0.000 1.044 144 S CB -0.050 63.254 63.200 0.173 0.000 0.789 144 S HN 0.647 nan 8.310 nan 0.000 0.500 145 A N 2.048 124.891 122.820 0.039 0.000 2.888 145 A HA 0.510 4.827 4.320 -0.004 0.000 0.290 145 A C 1.159 178.763 177.584 0.033 0.000 1.736 145 A CA 0.953 53.006 52.037 0.027 0.000 1.244 145 A CB -2.096 16.921 19.000 0.028 0.000 0.973 145 A HN 2.697 nan 8.150 nan 0.000 0.595 146 A N 0.709 123.538 122.820 0.014 0.000 2.109 146 A HA 0.406 4.724 4.320 -0.004 0.000 0.556 146 A C 1.563 179.132 177.584 -0.025 0.000 0.434 146 A CA 1.199 53.232 52.037 -0.007 0.000 0.334 146 A CB -1.389 17.610 19.000 -0.000 0.000 3.228 146 A HN 3.104 nan 8.150 nan 0.000 0.445 147 G N 1.755 110.487 108.800 -0.113 0.000 2.472 147 G HA2 0.088 4.045 3.960 -0.004 0.000 0.217 147 G HA3 0.088 4.045 3.960 -0.004 0.000 0.217 147 G C -0.018 174.584 174.900 -0.496 0.000 2.125 147 G CA 0.390 45.282 45.100 -0.347 0.000 1.637 147 G HN 1.962 nan 8.290 nan 0.000 0.548 148 Y N 3.416 123.726 120.300 0.016 0.000 2.420 148 Y HA 0.686 5.234 4.550 -0.004 0.000 0.334 148 Y C -1.977 173.896 175.900 -0.045 0.000 1.094 148 Y CA -1.912 56.186 58.100 -0.002 0.000 1.126 148 Y CB 2.297 40.755 38.460 -0.004 0.000 1.217 148 Y HN 0.299 nan 8.280 nan 0.000 0.462 149 P HA 0.241 nan 4.420 nan 0.000 0.289 149 P C -1.181 175.965 177.300 -0.257 0.000 1.293 149 P CA -0.590 62.495 63.100 -0.026 0.000 0.897 149 P CB 2.063 33.830 31.700 0.113 0.000 1.166 150 D N 0.314 120.627 120.400 -0.144 0.000 2.354 150 D HA 0.300 4.938 4.640 -0.004 0.000 0.247 150 D C -0.486 175.812 176.300 -0.003 0.000 1.138 150 D CA 0.473 54.427 54.000 -0.077 0.000 0.958 150 D CB 0.284 41.137 40.800 0.088 0.000 1.144 150 D HN 0.332 nan 8.370 nan 0.000 0.458 151 Y N -0.093 120.432 120.300 0.376 0.000 2.442 151 Y HA 0.218 4.766 4.550 -0.004 0.000 0.344 151 Y C -0.593 175.260 175.900 -0.079 0.000 0.976 151 Y CA -1.272 56.920 58.100 0.153 0.000 1.040 151 Y CB 1.513 39.947 38.460 -0.042 0.000 1.228 151 Y HN 0.229 nan 8.280 nan 0.000 0.451 152 Y N 3.509 123.490 120.300 -0.531 0.000 2.504 152 Y HA 0.358 4.905 4.550 -0.005 0.000 0.351 152 Y C -0.423 175.089 175.900 -0.647 0.000 0.988 152 Y CA -1.138 56.368 58.100 -0.991 0.000 1.239 152 Y CB 0.072 37.710 38.460 -1.371 0.000 1.128 152 Y HN 0.642 nan 8.280 nan 0.000 0.525 153 C N 6.653 125.453 119.300 -0.834 0.000 2.341 153 C HA 0.409 4.867 4.460 -0.004 0.000 0.338 153 C C -0.014 174.221 174.990 -1.259 0.000 1.257 153 C CA -1.395 56.998 59.018 -1.042 0.000 1.883 153 C CB 0.665 27.612 27.740 -1.322 0.000 2.334 153 C HN 0.605 nan 8.230 nan 0.000 0.524 154 K N 2.481 122.256 120.400 -1.043 0.000 2.253 154 K HA 0.247 4.565 4.320 -0.004 0.000 0.277 154 K C -1.127 174.968 176.600 -0.842 0.000 1.053 154 K CA -0.162 55.575 56.287 -0.917 0.000 0.892 154 K CB 0.437 32.448 32.500 -0.814 0.000 1.102 154 K HN 0.784 nan 8.250 nan 0.000 0.469 155 W N 3.236 124.300 121.300 -0.394 0.000 2.316 155 W HA 0.250 4.907 4.660 -0.005 0.000 0.321 155 W C 0.881 177.267 176.519 -0.221 0.000 1.203 155 W CA -0.606 56.568 57.345 -0.284 0.000 1.214 155 W CB 0.617 29.942 29.460 -0.225 0.000 1.169 155 W HN 0.337 nan 8.180 nan 0.000 0.561 156 Q N 1.211 121.076 119.800 0.107 0.000 2.361 156 Q HA 0.229 4.567 4.340 -0.004 0.000 0.276 156 Q C 1.248 177.328 176.000 0.134 0.000 1.022 156 Q CA 1.307 57.152 55.803 0.070 0.000 0.898 156 Q CB 0.712 29.498 28.738 0.080 0.000 1.246 156 Q HN 0.940 nan 8.270 nan 0.000 0.410 157 G N 1.786 110.643 108.800 0.094 0.000 2.245 157 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.264 157 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.264 157 G C -0.023 174.896 174.900 0.033 0.000 0.985 157 G CA 0.118 45.304 45.100 0.143 0.000 0.625 157 G HN 0.450 nan 8.290 nan 0.000 0.536 158 L N 1.968 123.153 121.223 -0.063 0.000 2.346 158 L HA 0.533 4.870 4.340 -0.004 0.000 0.274 158 L C -1.774 175.032 176.870 -0.106 0.000 1.007 158 L CA -2.468 52.273 54.840 -0.165 0.000 0.818 158 L CB 2.148 44.046 42.059 -0.268 0.000 1.284 158 L HN -0.076 nan 8.230 nan 0.000 0.424 159 P HA -0.007 nan 4.420 nan 0.000 0.272 159 P C 0.084 177.371 177.300 -0.022 0.000 1.230 159 P CA -0.156 62.948 63.100 0.006 0.000 0.788 159 P CB 0.641 32.359 31.700 0.029 0.000 0.949 160 Y N 0.555 120.826 120.300 -0.049 0.000 2.365 160 Y HA -0.216 4.335 4.550 0.000 0.000 0.287 160 Y C 2.722 178.596 175.900 -0.043 0.000 1.162 160 Y CA 2.291 60.354 58.100 -0.062 0.000 1.260 160 Y CB -1.046 37.390 38.460 -0.040 0.000 0.976 160 Y HN 0.395 nan 8.280 nan 0.000 0.548 161 S N -0.758 115.003 115.700 0.102 0.000 2.507 161 S HA -0.116 4.352 4.470 -0.004 0.000 0.235 161 S C 1.200 175.816 174.600 0.025 0.000 0.988 161 S CA 1.117 59.357 58.200 0.066 0.000 0.944 161 S CB -0.118 63.112 63.200 0.050 0.000 0.762 161 S HN 0.407 nan 8.310 nan 0.000 0.526 162 E N 0.271 120.462 120.200 -0.016 0.000 2.501 162 E HA 0.255 4.603 4.350 -0.004 0.000 0.201 162 E C 0.202 176.799 176.600 -0.005 0.000 1.016 162 E CA -0.270 56.126 56.400 -0.006 0.000 0.920 162 E CB -0.336 29.351 29.700 -0.022 0.000 1.023 162 E HN 0.469 nan 8.360 nan 0.000 0.474 163 C N 2.273 121.454 119.300 -0.197 0.000 2.702 163 C HA 0.292 4.749 4.460 -0.004 0.000 0.411 163 C C 1.156 175.843 174.990 -0.504 0.000 1.286 163 C CA -0.121 58.563 59.018 -0.557 0.000 1.979 163 C CB -0.342 26.801 27.740 -0.996 0.000 2.728 163 C HN 0.390 nan 8.230 nan 0.000 0.652 164 S N 0.651 116.011 115.700 -0.568 0.000 2.550 164 S HA 0.557 5.024 4.470 -0.004 0.000 0.270 164 S C -1.509 172.982 174.600 -0.181 0.000 1.145 164 S CA -0.823 57.267 58.200 -0.183 0.000 0.852 164 S CB 0.447 63.779 63.200 0.220 0.000 1.119 164 S HN 0.745 nan 8.310 nan 0.000 0.465 165 W N 1.592 122.982 121.300 0.151 0.000 2.266 165 W HA 0.509 5.167 4.660 -0.003 0.000 0.317 165 W C 0.516 177.109 176.519 0.123 0.000 1.310 165 W CA 0.175 57.623 57.345 0.172 0.000 1.207 165 W CB 0.709 30.258 29.460 0.149 0.000 1.199 165 W HN 0.546 nan 8.180 nan 0.000 0.544 166 E N 1.785 122.203 120.200 0.364 0.000 2.288 166 E HA 0.083 4.431 4.350 -0.004 0.000 0.268 166 E C -1.233 175.490 176.600 0.205 0.000 0.885 166 E CA -1.165 55.409 56.400 0.290 0.000 0.767 166 E CB 1.704 31.580 29.700 0.293 0.000 1.220 166 E HN 0.419 nan 8.360 nan 0.000 0.427 167 D N 0.769 121.255 120.400 0.143 0.000 2.487 167 D HA 0.117 4.754 4.640 -0.004 0.000 0.243 167 D C 0.370 176.677 176.300 0.012 0.000 1.154 167 D CA 0.341 54.376 54.000 0.058 0.000 0.876 167 D CB 0.573 41.396 40.800 0.037 0.000 1.161 167 D HN 0.476 nan 8.370 nan 0.000 0.478 168 G N 2.071 110.844 108.800 -0.045 0.000 2.636 168 G HA2 0.402 4.360 3.960 -0.004 0.000 0.246 168 G HA3 0.402 4.360 3.960 -0.004 0.000 0.246 168 G C 0.833 175.561 174.900 -0.287 0.000 1.216 168 G CA -0.010 45.031 45.100 -0.098 0.000 0.854 168 G HN 1.412 nan 8.290 nan 0.000 0.572 169 A N 0.283 122.729 122.820 -0.624 0.000 2.097 169 A HA -0.251 4.066 4.320 -0.004 0.000 0.229 169 A C 1.916 179.282 177.584 -0.364 0.000 0.571 169 A CA 1.827 53.237 52.037 -1.046 0.000 1.156 169 A CB -1.742 16.547 19.000 -1.184 0.000 1.413 169 A HN 1.484 nan 8.150 nan 0.000 0.705 170 L N -0.082 121.016 121.223 -0.209 0.000 2.141 170 L HA 0.014 4.351 4.340 -0.004 0.000 0.209 170 L C 2.306 179.167 176.870 -0.015 0.000 1.094 170 L CA 2.191 56.949 54.840 -0.135 0.000 0.763 170 L CB -0.179 41.777 42.059 -0.171 0.000 0.908 170 L HN 0.705 nan 8.230 nan 0.000 0.437 171 I N -1.120 119.504 120.570 0.091 0.000 2.494 171 I HA -0.182 3.986 4.170 -0.004 0.000 0.250 171 I C 2.603 178.874 176.117 0.256 0.000 1.112 171 I CA 1.018 62.498 61.300 0.301 0.000 1.438 171 I CB -0.204 38.005 38.000 0.348 0.000 1.111 171 I HN 0.306 nan 8.210 nan 0.000 0.431 172 S N 0.572 116.365 115.700 0.154 0.000 2.442 172 S HA -0.171 4.297 4.470 -0.004 0.000 0.236 172 S C 1.894 176.513 174.600 0.032 0.000 1.007 172 S CA 0.869 59.149 58.200 0.133 0.000 0.965 172 S CB -0.334 62.978 63.200 0.187 0.000 0.773 172 S HN 0.176 nan 8.310 nan 0.000 0.504 173 K N 1.341 121.721 120.400 -0.034 0.000 2.442 173 K HA 0.119 4.437 4.320 -0.004 0.000 0.198 173 K C 1.880 178.409 176.600 -0.119 0.000 1.044 173 K CA 1.045 57.299 56.287 -0.055 0.000 0.948 173 K CB -0.052 32.416 32.500 -0.053 0.000 0.762 173 K HN 0.621 nan 8.250 nan 0.000 0.472 174 K N -2.081 118.180 120.400 -0.231 0.000 2.658 174 K HA 0.113 4.430 4.320 -0.004 0.000 0.202 174 K C -0.374 175.842 176.600 -0.640 0.000 1.563 174 K CA 0.036 56.011 56.287 -0.519 0.000 1.129 174 K CB 0.530 32.519 32.500 -0.852 0.000 1.507 174 K HN -0.033 nan 8.250 nan 0.000 0.581 175 F N 2.070 122.040 119.950 0.035 0.000 2.923 175 F HA 0.304 4.830 4.527 -0.002 0.000 0.314 175 F C 1.414 177.216 175.800 0.003 0.000 1.196 175 F CA -0.545 57.460 58.000 0.009 0.000 1.320 175 F CB 0.791 39.779 39.000 -0.021 0.000 0.953 175 F HN 0.023 nan 8.300 nan 0.000 0.505 176 Q N 1.941 121.808 119.800 0.112 0.000 2.096 176 Q HA -0.188 4.150 4.340 -0.004 0.000 0.204 176 Q C 2.303 178.365 176.000 0.103 0.000 0.982 176 Q CA 2.231 58.103 55.803 0.115 0.000 0.850 176 Q CB -0.261 28.532 28.738 0.092 0.000 0.901 176 Q HN 0.458 nan 8.270 nan 0.000 0.422 177 A N -0.421 122.452 122.820 0.089 0.000 1.873 177 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 177 A C 2.504 180.131 177.584 0.071 0.000 1.193 177 A CA 1.758 53.841 52.037 0.077 0.000 0.629 177 A CB -1.366 17.675 19.000 0.068 0.000 0.826 177 A HN 0.615 nan 8.150 nan 0.000 0.447 178 C N -0.810 118.533 119.300 0.071 0.000 2.422 178 C HA -0.064 4.394 4.460 -0.004 0.000 0.279 178 C C 2.595 177.563 174.990 -0.035 0.000 1.305 178 C CA 0.936 59.959 59.018 0.007 0.000 1.757 178 C CB -1.383 26.338 27.740 -0.033 0.000 1.962 178 C HN 0.613 nan 8.230 nan 0.000 0.499 179 I N 0.557 121.113 120.570 -0.023 0.000 2.233 179 I HA -0.156 4.012 4.170 -0.004 0.000 0.243 179 I C 2.186 178.419 176.117 0.192 0.000 1.093 179 I CA 1.471 62.737 61.300 -0.057 0.000 1.380 179 I CB -0.647 37.345 38.000 -0.012 0.000 1.067 179 I HN 0.322 nan 8.210 nan 0.000 0.413 180 D N 0.983 121.504 120.400 0.201 0.000 2.117 180 D HA -0.175 4.462 4.640 -0.004 0.000 0.197 180 D C 2.039 178.451 176.300 0.187 0.000 0.987 180 D CA 1.251 55.395 54.000 0.240 0.000 0.829 180 D CB -0.238 40.643 40.800 0.135 0.000 0.961 180 D HN 0.443 nan 8.370 nan 0.000 0.460 181 E N 0.091 120.353 120.200 0.104 0.000 2.038 181 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 181 E C 2.114 178.734 176.600 0.033 0.000 1.000 181 E CA 0.859 57.293 56.400 0.058 0.000 0.803 181 E CB -0.416 29.304 29.700 0.033 0.000 0.750 181 E HN 0.326 nan 8.360 nan 0.000 0.448 182 Y N 1.342 121.554 120.300 -0.147 0.000 2.096 182 Y HA -0.255 4.292 4.550 -0.005 0.000 0.278 182 Y C 0.604 176.304 175.900 -0.334 0.000 1.192 182 Y CA 1.176 59.100 58.100 -0.294 0.000 1.143 182 Y CB -0.593 37.568 38.460 -0.498 0.000 0.963 182 Y HN -0.120 nan 8.280 nan 0.000 0.505 183 F N 1.702 121.535 119.950 -0.195 0.000 2.552 183 F HA 0.169 4.695 4.527 -0.002 0.000 0.342 183 F C 0.545 176.231 175.800 -0.191 0.000 1.257 183 F CA 0.810 58.643 58.000 -0.278 0.000 1.058 183 F CB -0.125 38.802 39.000 -0.121 0.000 1.288 183 F HN 0.149 nan 8.300 nan 0.000 0.627 184 S N 0.365 115.971 115.700 -0.157 0.000 2.607 184 S HA 0.307 4.774 4.470 -0.004 0.000 0.196 184 S C 0.803 175.343 174.600 -0.100 0.000 0.911 184 S CA -0.346 57.804 58.200 -0.082 0.000 1.133 184 S CB 0.173 63.330 63.200 -0.072 0.000 1.612 184 S HN 0.583 nan 8.310 nan 0.000 0.437 185 R N 0.571 121.019 120.500 -0.087 0.000 2.127 185 R HA 0.701 5.038 4.340 -0.004 0.000 0.217 185 R C 1.015 177.299 176.300 -0.026 0.000 1.074 185 R CA 1.735 57.798 56.100 -0.061 0.000 0.991 185 R CB -1.224 29.058 30.300 -0.030 0.000 0.895 185 R HN 1.534 nan 8.270 nan 0.000 0.450 186 K N 0.000 120.394 120.400 -0.010 0.000 2.780 186 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 186 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 186 K CB 0.000 nan 32.500 nan 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543