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 8ruc_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 2.645 122.484 119.800 0.064 0.000 2.266 2 Q HA 0.701 5.042 4.340 0.002 0.000 0.261 2 Q C -1.031 175.034 176.000 0.108 0.000 0.985 2 Q CA -0.996 54.855 55.803 0.081 0.000 0.873 2 Q CB 3.015 31.815 28.738 0.103 0.000 1.306 2 Q HN 0.580 nan 8.270 nan 0.000 0.447 3 V N 2.050 122.021 119.914 0.096 0.000 2.407 3 V HA 0.143 4.264 4.120 0.002 0.000 0.278 3 V C -0.362 175.832 176.094 0.167 0.000 1.037 3 V CA -0.763 61.606 62.300 0.116 0.000 0.900 3 V CB 0.730 32.591 31.823 0.063 0.000 0.983 3 V HN 0.731 nan 8.190 nan 0.000 0.459 4 W N 7.998 129.305 121.300 0.011 0.000 2.381 4 W HA 0.180 4.841 4.660 0.002 0.000 0.321 4 W C -1.912 174.611 176.519 0.006 0.000 1.407 4 W CA -1.410 55.944 57.345 0.015 0.000 1.274 4 W CB 1.042 30.518 29.460 0.027 0.000 1.310 4 W HN 0.454 nan 8.180 nan 0.000 0.551 5 P HA -0.045 nan 4.420 nan 0.000 0.269 5 P C 0.122 177.224 177.300 -0.330 0.000 1.217 5 P CA 0.226 63.079 63.100 -0.412 0.000 0.783 5 P CB 1.303 32.712 31.700 -0.485 0.000 0.898 6 I N -0.277 120.184 120.570 -0.182 0.000 3.565 6 I HA 0.110 4.281 4.170 0.002 0.000 0.287 6 I C 0.986 177.036 176.117 -0.111 0.000 1.193 6 I CA 0.568 61.806 61.300 -0.104 0.000 1.402 6 I CB -0.218 37.751 38.000 -0.052 0.000 1.284 6 I HN 0.179 nan 8.210 nan 0.000 0.454 7 L N 1.232 122.383 121.223 -0.119 0.000 2.350 7 L HA 0.257 4.598 4.340 0.002 0.000 0.275 7 L C 0.069 176.866 176.870 -0.122 0.000 1.099 7 L CA -0.266 54.511 54.840 -0.105 0.000 0.808 7 L CB 0.109 42.116 42.059 -0.087 0.000 1.149 7 L HN 0.327 nan 8.230 nan 0.000 0.442 8 N N 2.238 120.876 118.700 -0.104 0.000 2.714 8 N HA -0.196 4.545 4.740 0.002 0.000 0.252 8 N C -0.338 175.115 175.510 -0.094 0.000 1.014 8 N CA 0.122 53.117 53.050 -0.091 0.000 0.735 8 N CB -0.635 37.798 38.487 -0.090 0.000 0.924 8 N HN 0.436 nan 8.380 nan 0.000 0.540 9 L N -0.650 120.501 121.223 -0.119 0.000 3.209 9 L HA 0.184 4.526 4.340 0.002 0.000 0.279 9 L C 0.361 177.161 176.870 -0.117 0.000 1.301 9 L CA -0.110 54.651 54.840 -0.132 0.000 1.004 9 L CB 0.100 42.033 42.059 -0.210 0.000 1.402 9 L HN 0.156 nan 8.230 nan 0.000 0.577 10 K N 1.315 121.630 120.400 -0.142 0.000 2.355 10 K HA 0.192 4.513 4.320 0.002 0.000 0.270 10 K C 0.160 176.580 176.600 -0.301 0.000 1.003 10 K CA -0.067 56.031 56.287 -0.315 0.000 0.957 10 K CB 1.277 33.446 32.500 -0.551 0.000 0.939 10 K HN -0.025 nan 8.250 nan 0.000 0.482 11 K N 1.506 121.683 120.400 -0.372 0.000 2.313 11 K HA 0.348 4.669 4.320 0.002 0.000 0.235 11 K C -0.157 176.103 176.600 -0.566 0.000 1.035 11 K CA -0.655 55.447 56.287 -0.309 0.000 0.868 11 K CB 0.799 33.285 32.500 -0.022 0.000 1.232 11 K HN 0.445 nan 8.250 nan 0.000 0.459 12 Y N 0.678 121.093 120.300 0.191 0.000 2.666 12 Y HA 0.169 4.720 4.550 0.002 0.000 0.264 12 Y C 0.146 176.109 175.900 0.105 0.000 1.054 12 Y CA -0.467 57.721 58.100 0.146 0.000 1.121 12 Y CB 0.414 38.960 38.460 0.144 0.000 1.190 12 Y HN 0.531 nan 8.280 nan 0.000 0.587 13 E N -1.064 119.241 120.200 0.174 0.000 3.582 13 E HA -0.198 4.153 4.350 0.002 0.000 0.231 13 E C -0.200 176.501 176.600 0.168 0.000 1.450 13 E CA 1.102 57.579 56.400 0.130 0.000 2.201 13 E CB -0.975 28.750 29.700 0.042 0.000 2.094 13 E HN 0.328 nan 8.360 nan 0.000 0.494 14 T N 2.027 116.649 114.554 0.113 0.000 2.819 14 T HA 0.161 4.513 4.350 0.002 0.000 0.282 14 T C 1.547 176.333 174.700 0.142 0.000 1.013 14 T CA 1.405 63.570 62.100 0.108 0.000 1.159 14 T CB -0.300 68.614 68.868 0.077 0.000 1.007 14 T HN 0.458 nan 8.240 nan 0.000 0.514 15 L N 1.120 122.412 121.223 0.116 0.000 4.610 15 L HA -0.277 4.064 4.340 0.002 0.000 0.397 15 L C 2.081 179.055 176.870 0.174 0.000 0.806 15 L CA 1.049 55.949 54.840 0.099 0.000 2.169 15 L CB -2.312 39.754 42.059 0.012 0.000 1.402 15 L HN 0.797 nan 8.230 nan 0.000 0.603 16 S N -1.191 114.662 115.700 0.255 0.000 2.547 16 S HA -0.058 4.413 4.470 0.002 0.000 0.235 16 S C 1.168 175.884 174.600 0.193 0.000 0.980 16 S CA 1.149 59.511 58.200 0.269 0.000 0.941 16 S CB -0.312 63.094 63.200 0.343 0.000 0.763 16 S HN 0.591 nan 8.310 nan 0.000 0.532 17 Y N 1.121 121.493 120.300 0.120 0.000 2.458 17 Y HA 0.523 5.074 4.550 0.002 0.000 0.256 17 Y C 0.665 176.622 175.900 0.095 0.000 1.159 17 Y CA -0.659 57.512 58.100 0.118 0.000 1.261 17 Y CB 0.088 38.591 38.460 0.071 0.000 1.119 17 Y HN 0.222 nan 8.280 nan 0.000 0.524 18 L N 0.130 121.464 121.223 0.184 0.000 2.365 18 L HA 0.463 4.804 4.340 0.002 0.000 0.267 18 L C -2.015 174.908 176.870 0.089 0.000 1.033 18 L CA -2.270 52.639 54.840 0.115 0.000 0.802 18 L CB 0.546 42.649 42.059 0.074 0.000 1.267 18 L HN -0.149 nan 8.230 nan 0.000 0.457 19 P HA 0.135 nan 4.420 nan 0.000 0.269 19 P C -2.465 174.864 177.300 0.048 0.000 1.215 19 P CA -0.740 62.392 63.100 0.054 0.000 0.780 19 P CB -0.305 31.420 31.700 0.041 0.000 0.898 20 P HA -0.013 nan 4.420 nan 0.000 0.263 20 P C -0.362 176.960 177.300 0.037 0.000 1.175 20 P CA 0.501 63.628 63.100 0.044 0.000 0.761 20 P CB 0.208 31.930 31.700 0.036 0.000 0.794 21 L N 2.465 123.712 121.223 0.041 0.000 2.416 21 L HA 0.149 4.490 4.340 0.002 0.000 0.272 21 L C 1.429 178.320 176.870 0.035 0.000 1.161 21 L CA -0.117 54.740 54.840 0.028 0.000 0.845 21 L CB 0.160 42.233 42.059 0.023 0.000 1.119 21 L HN 0.480 nan 8.230 nan 0.000 0.464 22 T N -1.546 113.022 114.554 0.024 0.000 2.824 22 T HA 0.117 4.468 4.350 0.002 0.000 0.277 22 T C 1.209 175.929 174.700 0.032 0.000 0.975 22 T CA -0.546 61.570 62.100 0.027 0.000 0.966 22 T CB 1.254 70.133 68.868 0.018 0.000 1.054 22 T HN 0.599 nan 8.240 nan 0.000 0.533 23 T N 0.961 115.534 114.554 0.032 0.000 2.665 23 T HA -0.134 4.217 4.350 0.002 0.000 0.268 23 T C 1.474 176.194 174.700 0.032 0.000 1.035 23 T CA 1.857 63.978 62.100 0.035 0.000 1.151 23 T CB -0.619 68.266 68.868 0.028 0.000 0.862 23 T HN 0.671 nan 8.240 nan 0.000 0.438 24 D N 0.920 121.334 120.400 0.023 0.000 2.144 24 D HA -0.052 4.589 4.640 0.002 0.000 0.200 24 D C 2.401 178.711 176.300 0.016 0.000 0.978 24 D CA 0.946 54.958 54.000 0.020 0.000 0.833 24 D CB -0.286 40.522 40.800 0.014 0.000 0.961 24 D HN 0.487 nan 8.370 nan 0.000 0.470 25 Q N -0.203 119.602 119.800 0.009 0.000 2.119 25 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 25 Q C 2.221 178.212 176.000 -0.014 0.000 0.972 25 Q CA 0.483 56.279 55.803 -0.010 0.000 0.847 25 Q CB -0.071 28.656 28.738 -0.017 0.000 0.903 25 Q HN 0.186 nan 8.270 nan 0.000 0.433 26 L N 0.715 121.951 121.223 0.020 0.000 2.017 26 L HA -0.131 4.210 4.340 0.002 0.000 0.208 26 L C 2.190 179.111 176.870 0.084 0.000 1.073 26 L CA 2.036 56.913 54.840 0.062 0.000 0.745 26 L CB -0.671 41.457 42.059 0.115 0.000 0.894 26 L HN 0.116 nan 8.230 nan 0.000 0.432 27 A N -0.463 122.398 122.820 0.069 0.000 1.933 27 A HA -0.212 4.109 4.320 0.002 0.000 0.218 27 A C 2.393 180.018 177.584 0.069 0.000 1.175 27 A CA 1.736 53.817 52.037 0.072 0.000 0.628 27 A CB -0.573 18.458 19.000 0.052 0.000 0.814 27 A HN 0.525 nan 8.150 nan 0.000 0.444 28 R N -0.892 119.633 120.500 0.042 0.000 2.115 28 R HA -0.102 4.239 4.340 0.002 0.000 0.230 28 R C 2.225 178.562 176.300 0.062 0.000 1.111 28 R CA 1.236 57.359 56.100 0.039 0.000 0.976 28 R CB -0.235 30.069 30.300 0.006 0.000 0.870 28 R HN 0.535 nan 8.270 nan 0.000 0.445 29 Q N 0.253 120.068 119.800 0.024 0.000 2.119 29 Q HA -0.073 4.268 4.340 0.002 0.000 0.201 29 Q C 2.290 178.427 176.000 0.229 0.000 0.972 29 Q CA 1.140 56.961 55.803 0.029 0.000 0.847 29 Q CB -0.223 28.336 28.738 -0.299 0.000 0.903 29 Q HN 0.201 nan 8.270 nan 0.000 0.433 30 V N 1.760 121.808 119.914 0.223 0.000 2.427 30 V HA -0.209 3.912 4.120 0.002 0.000 0.248 30 V C 1.708 177.900 176.094 0.164 0.000 1.051 30 V CA 1.777 64.215 62.300 0.230 0.000 1.048 30 V CB -0.509 31.424 31.823 0.184 0.000 0.666 30 V HN 0.211 nan 8.190 nan 0.000 0.456 31 D N -0.707 119.773 120.400 0.133 0.000 2.097 31 D HA -0.206 4.435 4.640 0.002 0.000 0.195 31 D C 1.936 178.294 176.300 0.096 0.000 0.989 31 D CA 1.612 55.667 54.000 0.092 0.000 0.827 31 D CB -0.348 40.498 40.800 0.077 0.000 0.966 31 D HN 0.563 nan 8.370 nan 0.000 0.456 32 Y N 2.060 122.373 120.300 0.023 0.000 2.081 32 Y HA -0.258 4.293 4.550 0.002 0.000 0.280 32 Y C 2.154 178.048 175.900 -0.011 0.000 1.163 32 Y CA 1.634 59.737 58.100 0.005 0.000 1.135 32 Y CB -0.594 37.889 38.460 0.039 0.000 0.970 32 Y HN 0.023 nan 8.280 nan 0.000 0.498 33 L N -0.071 121.153 121.223 0.002 0.000 2.083 33 L HA -0.130 4.211 4.340 0.002 0.000 0.209 33 L C 1.911 178.707 176.870 -0.123 0.000 1.083 33 L CA 1.792 56.650 54.840 0.030 0.000 0.752 33 L CB -1.218 41.057 42.059 0.359 0.000 0.899 33 L HN 0.330 nan 8.230 nan 0.000 0.433 34 L N -0.042 121.144 121.223 -0.062 0.000 2.109 34 L HA -0.093 4.248 4.340 0.002 0.000 0.207 34 L C 2.275 179.036 176.870 -0.181 0.000 1.086 34 L CA 0.937 55.733 54.840 -0.072 0.000 0.760 34 L CB -0.824 41.232 42.059 -0.004 0.000 0.910 34 L HN 0.374 nan 8.230 nan 0.000 0.437 35 N N 0.266 118.834 118.700 -0.220 0.000 2.289 35 N HA -0.153 4.588 4.740 0.002 0.000 0.184 35 N C 1.207 176.477 175.510 -0.400 0.000 1.016 35 N CA 0.949 53.855 53.050 -0.239 0.000 0.872 35 N CB -0.325 38.058 38.487 -0.174 0.000 0.973 35 N HN 0.379 nan 8.380 nan 0.000 0.433 36 N N 0.965 119.235 118.700 -0.717 0.000 2.322 36 N HA 0.053 4.794 4.740 0.002 0.000 0.194 36 N C -0.358 174.596 175.510 -0.925 0.000 1.126 36 N CA 0.088 52.491 53.050 -1.078 0.000 0.845 36 N CB 0.395 37.532 38.487 -2.250 0.000 0.976 36 N HN 0.186 nan 8.380 nan 0.000 0.475 37 K N -0.237 119.869 120.400 -0.489 0.000 3.069 37 K HA -0.150 4.171 4.320 0.002 0.000 0.267 37 K C -0.748 175.825 176.600 -0.045 0.000 1.082 37 K CA 0.547 56.709 56.287 -0.208 0.000 0.782 37 K CB -1.059 31.364 32.500 -0.127 0.000 1.230 37 K HN 0.242 nan 8.250 nan 0.000 0.488 38 W N 0.334 121.632 121.300 -0.002 0.000 2.359 38 W HA 0.371 5.033 4.660 0.002 0.000 0.344 38 W C 0.651 177.208 176.519 0.064 0.000 1.170 38 W CA -1.020 56.346 57.345 0.035 0.000 1.296 38 W CB 0.491 29.948 29.460 -0.004 0.000 1.197 38 W HN -0.254 nan 8.180 nan 0.000 0.618 39 V N 5.168 125.305 119.914 0.371 0.000 2.385 39 V HA 0.157 4.278 4.120 0.002 0.000 0.269 39 V C -1.654 174.544 176.094 0.174 0.000 1.043 39 V CA -1.806 60.645 62.300 0.252 0.000 0.906 39 V CB 0.685 32.675 31.823 0.279 0.000 0.995 39 V HN 0.194 nan 8.190 nan 0.000 0.467 40 P HA 0.284 nan 4.420 nan 0.000 0.275 40 P C -0.624 176.678 177.300 0.004 0.000 1.228 40 P CA -0.204 62.916 63.100 0.033 0.000 0.786 40 P CB 1.374 33.105 31.700 0.052 0.000 0.927 41 C N 3.593 122.870 119.300 -0.038 0.000 3.090 41 C HA 0.564 5.025 4.460 0.002 0.000 0.347 41 C C -1.521 173.472 174.990 0.005 0.000 1.147 41 C CA -0.467 58.563 59.018 0.019 0.000 1.305 41 C CB 0.661 28.462 27.740 0.101 0.000 1.692 41 C HN 0.393 nan 8.230 nan 0.000 0.506 42 L N 4.206 125.502 121.223 0.121 0.000 2.325 42 L HA 0.700 5.041 4.340 0.002 0.000 0.278 42 L C 0.050 177.076 176.870 0.260 0.000 1.023 42 L CA 0.365 55.288 54.840 0.139 0.000 0.811 42 L CB 1.583 43.728 42.059 0.142 0.000 1.249 42 L HN 0.669 nan 8.230 nan 0.000 0.431 43 E N 2.404 122.754 120.200 0.250 0.000 2.317 43 E HA 0.646 4.997 4.350 0.002 0.000 0.270 43 E C -1.553 175.350 176.600 0.506 0.000 0.885 43 E CA -0.649 55.956 56.400 0.341 0.000 0.760 43 E CB 2.715 32.563 29.700 0.247 0.000 1.227 43 E HN 0.353 nan 8.360 nan 0.000 0.434 44 F N -0.341 119.751 119.950 0.237 0.000 2.599 44 F HA 0.809 5.337 4.527 0.002 0.000 0.311 44 F C -0.880 174.769 175.800 -0.251 0.000 1.076 44 F CA -1.094 56.908 58.000 0.003 0.000 0.937 44 F CB 1.767 40.670 39.000 -0.162 0.000 1.282 44 F HN 0.276 nan 8.300 nan 0.000 0.460 45 E N 0.057 119.943 120.200 -0.524 0.000 2.321 45 E HA 0.447 4.798 4.350 0.002 0.000 0.278 45 E C -0.562 175.824 176.600 -0.356 0.000 0.902 45 E CA -0.129 55.825 56.400 -0.743 0.000 0.758 45 E CB 2.056 30.683 29.700 -1.789 0.000 1.213 45 E HN 0.790 nan 8.360 nan 0.000 0.426 46 T N 0.245 114.690 114.554 -0.182 0.000 3.056 46 T HA 0.154 4.505 4.350 0.002 0.000 0.243 46 T C 0.690 175.340 174.700 -0.082 0.000 0.995 46 T CA 0.435 62.498 62.100 -0.062 0.000 1.091 46 T CB -0.139 68.757 68.868 0.047 0.000 0.990 46 T HN 0.277 nan 8.240 nan 0.000 0.464 47 D N 1.050 121.372 120.400 -0.130 0.000 2.213 47 D HA 0.115 4.756 4.640 0.002 0.000 0.205 47 D C 0.004 176.015 176.300 -0.482 0.000 0.961 47 D CA 0.883 54.727 54.000 -0.259 0.000 0.853 47 D CB 0.053 40.706 40.800 -0.245 0.000 0.967 47 D HN 0.589 nan 8.370 nan 0.000 0.496 48 H N -1.517 117.498 119.070 -0.092 0.000 2.761 48 H HA 0.414 4.971 4.556 0.002 0.000 0.263 48 H C 1.033 176.258 175.328 -0.171 0.000 1.292 48 H CA -0.376 55.623 56.048 -0.080 0.000 1.540 48 H CB 1.549 31.311 29.762 0.001 0.000 1.569 48 H HN -0.017 nan 8.280 nan 0.000 0.510 49 G N 1.728 110.360 108.800 -0.280 0.000 2.534 49 G HA2 -0.039 3.922 3.960 0.002 0.000 0.217 49 G HA3 -0.039 3.922 3.960 0.002 0.000 0.217 49 G C -0.075 174.233 174.900 -0.987 0.000 1.128 49 G CA 0.509 45.045 45.100 -0.940 0.000 0.784 49 G HN 0.270 nan 8.290 nan 0.000 0.542 50 F N -1.484 118.498 119.950 0.054 0.000 2.588 50 F HA 0.511 5.039 4.527 0.002 0.000 0.314 50 F C 0.142 176.068 175.800 0.210 0.000 1.069 50 F CA -1.303 56.745 58.000 0.080 0.000 0.931 50 F CB 1.602 40.601 39.000 -0.002 0.000 1.260 50 F HN -0.279 nan 8.300 nan 0.000 0.465 51 V N 2.416 122.514 119.914 0.308 0.000 2.901 51 V HA 0.069 4.190 4.120 0.002 0.000 0.307 51 V C -0.597 175.707 176.094 0.351 0.000 1.084 51 V CA 0.456 62.895 62.300 0.231 0.000 1.184 51 V CB 0.140 31.959 31.823 -0.005 0.000 0.941 51 V HN 0.731 nan 8.190 nan 0.000 0.493 52 Y N 2.301 122.664 120.300 0.105 0.000 2.705 52 Y HA 0.760 5.311 4.550 0.002 0.000 0.332 52 Y C -0.675 175.304 175.900 0.132 0.000 1.221 52 Y CA -2.058 56.105 58.100 0.104 0.000 1.059 52 Y CB 1.499 39.992 38.460 0.055 0.000 1.298 52 Y HN 0.366 nan 8.280 nan 0.000 0.459 53 R N 1.321 121.870 120.500 0.082 0.000 2.513 53 R HA 0.225 4.566 4.340 0.002 0.000 0.283 53 R C 0.009 176.330 176.300 0.035 0.000 1.535 53 R CA -0.349 55.763 56.100 0.020 0.000 1.315 53 R CB 1.490 31.843 30.300 0.087 0.000 1.163 53 R HN 0.982 nan 8.270 nan 0.000 0.573 54 E N 0.791 120.957 120.200 -0.056 0.000 2.162 54 E HA -0.035 4.316 4.350 0.002 0.000 0.193 54 E C 0.501 176.953 176.600 -0.247 0.000 0.953 54 E CA 0.718 57.047 56.400 -0.118 0.000 0.849 54 E CB 0.356 29.970 29.700 -0.143 0.000 0.810 54 E HN 0.631 nan 8.360 nan 0.000 0.470 55 H N -1.338 117.789 119.070 0.095 0.000 2.547 55 H HA 0.268 4.825 4.556 0.002 0.000 0.272 55 H C 0.251 175.527 175.328 -0.086 0.000 0.971 55 H CA 0.765 56.830 56.048 0.028 0.000 1.245 55 H CB 0.517 30.315 29.762 0.060 0.000 1.440 55 H HN 0.037 nan 8.280 nan 0.000 0.540 56 H N -0.861 118.051 119.070 -0.265 0.000 3.068 56 H HA 0.192 4.749 4.556 0.002 0.000 0.342 56 H C -0.617 174.598 175.328 -0.189 0.000 1.284 56 H CA -0.553 55.235 56.048 -0.433 0.000 1.181 56 H CB 1.486 30.616 29.762 -1.054 0.000 1.898 56 H HN 0.156 nan 8.280 nan 0.000 0.540 57 N N 1.204 119.716 118.700 -0.314 0.000 2.241 57 N HA 0.026 4.767 4.740 0.002 0.000 0.238 57 N C -0.147 175.280 175.510 -0.139 0.000 1.244 57 N CA 0.008 52.962 53.050 -0.160 0.000 0.880 57 N CB 1.198 39.596 38.487 -0.148 0.000 1.179 57 N HN 0.439 nan 8.380 nan 0.000 0.513 58 S N 1.082 116.735 115.700 -0.079 0.000 2.614 58 S HA 0.404 4.875 4.470 0.002 0.000 0.265 58 S C -2.636 171.954 174.600 -0.018 0.000 1.303 58 S CA -0.990 57.209 58.200 -0.003 0.000 1.000 58 S CB 0.589 63.870 63.200 0.135 0.000 0.935 58 S HN -0.092 nan 8.310 nan 0.000 0.551 59 P HA 0.222 nan 4.420 nan 0.000 0.261 59 P C 1.006 178.285 177.300 -0.036 0.000 1.183 59 P CA 1.517 64.599 63.100 -0.029 0.000 0.761 59 P CB -0.100 31.601 31.700 0.001 0.000 0.785 60 G N 1.944 110.686 108.800 -0.098 0.000 2.184 60 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 60 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 60 G C -0.207 174.589 174.900 -0.175 0.000 0.975 60 G CA -0.195 44.871 45.100 -0.056 0.000 0.642 60 G HN 0.570 nan 8.290 nan 0.000 0.536 61 Y N 0.691 120.730 120.300 -0.435 0.000 2.326 61 Y HA 0.670 5.221 4.550 0.002 0.000 0.337 61 Y C -0.421 175.097 175.900 -0.637 0.000 1.023 61 Y CA -1.335 56.562 58.100 -0.339 0.000 1.143 61 Y CB 0.753 39.131 38.460 -0.135 0.000 1.183 61 Y HN 0.160 nan 8.280 nan 0.000 0.485 62 Y N 3.330 123.239 120.300 -0.652 0.000 2.513 62 Y HA 0.306 4.857 4.550 0.002 0.000 0.340 62 Y C -0.622 174.883 175.900 -0.657 0.000 1.055 62 Y CA -1.409 56.429 58.100 -0.437 0.000 1.020 62 Y CB 1.533 39.840 38.460 -0.256 0.000 1.301 62 Y HN 0.520 nan 8.280 nan 0.000 0.453 63 D N 0.455 120.622 120.400 -0.388 0.000 2.277 63 D HA 0.464 5.105 4.640 0.002 0.000 0.250 63 D C 0.927 176.988 176.300 -0.398 0.000 1.032 63 D CA 0.889 54.581 54.000 -0.513 0.000 0.947 63 D CB 1.823 42.055 40.800 -0.947 0.000 1.159 63 D HN 0.880 nan 8.370 nan 0.000 0.460 64 G N 1.112 109.865 108.800 -0.078 0.000 2.175 64 G HA2 -0.328 3.633 3.960 0.002 0.000 0.244 64 G HA3 -0.328 3.633 3.960 0.002 0.000 0.244 64 G C 1.130 176.125 174.900 0.159 0.000 0.982 64 G CA 0.226 45.462 45.100 0.226 0.000 0.641 64 G HN 0.500 nan 8.290 nan 0.000 0.527 65 R N -1.175 119.295 120.500 -0.051 0.000 2.093 65 R HA 0.149 4.490 4.340 0.002 0.000 0.224 65 R C 0.414 176.594 176.300 -0.201 0.000 1.101 65 R CA 0.700 56.670 56.100 -0.217 0.000 0.979 65 R CB 0.013 30.088 30.300 -0.376 0.000 0.877 65 R HN 0.389 nan 8.270 nan 0.000 0.441 66 Y N -0.254 120.070 120.300 0.040 0.000 2.359 66 Y HA 0.044 4.595 4.550 0.002 0.000 0.334 66 Y C 0.213 176.283 175.900 0.283 0.000 1.058 66 Y CA -0.696 57.451 58.100 0.078 0.000 1.244 66 Y CB 0.398 38.889 38.460 0.051 0.000 1.187 66 Y HN -0.048 nan 8.280 nan 0.000 0.510 67 W N 0.530 121.889 121.300 0.100 0.000 2.941 67 W HA 0.508 5.170 4.660 0.002 0.000 0.352 67 W C -0.043 176.402 176.519 -0.124 0.000 1.368 67 W CA -1.317 56.004 57.345 -0.041 0.000 1.232 67 W CB 0.550 29.965 29.460 -0.074 0.000 1.586 67 W HN 0.283 nan 8.180 nan 0.000 0.649 68 T N 0.994 115.462 114.554 -0.143 0.000 2.829 68 T HA 0.498 4.849 4.350 0.002 0.000 0.282 68 T C -0.239 174.284 174.700 -0.295 0.000 0.990 68 T CA -0.722 61.175 62.100 -0.339 0.000 1.028 68 T CB 0.525 69.069 68.868 -0.540 0.000 0.951 68 T HN 0.392 nan 8.240 nan 0.000 0.460 69 M N 5.745 125.315 119.600 -0.049 0.000 2.219 69 M HA 0.235 4.716 4.480 0.002 0.000 0.353 69 M C -0.418 176.069 176.300 0.312 0.000 1.304 69 M CA -0.663 54.717 55.300 0.132 0.000 1.115 69 M CB 0.402 33.066 32.600 0.107 0.000 1.664 69 M HN 0.801 nan 8.290 nan 0.000 0.459 70 W N 8.783 130.253 121.300 0.283 0.000 2.387 70 W HA 0.208 4.869 4.660 0.002 0.000 0.310 70 W C -0.177 176.437 176.519 0.158 0.000 1.181 70 W CA -0.184 57.353 57.345 0.320 0.000 1.333 70 W CB 0.446 30.052 29.460 0.243 0.000 1.286 70 W HN 0.925 nan 8.180 nan 0.000 0.455 71 K N 1.857 122.058 120.400 -0.331 0.000 2.075 71 K HA -0.304 4.017 4.320 0.002 0.000 0.144 71 K C -0.407 176.152 176.600 -0.069 0.000 1.038 71 K CA 1.522 57.640 56.287 -0.282 0.000 0.321 71 K CB -1.406 30.867 32.500 -0.379 0.000 0.709 71 K HN 0.530 nan 8.250 nan 0.000 0.762 72 L N 0.657 121.861 121.223 -0.033 0.000 2.359 72 L HA 0.485 4.826 4.340 0.002 0.000 0.256 72 L C -2.534 174.297 176.870 -0.064 0.000 1.026 72 L CA -2.222 52.614 54.840 -0.007 0.000 0.828 72 L CB 1.988 44.064 42.059 0.028 0.000 1.406 72 L HN 0.294 nan 8.230 nan 0.000 0.413 73 P HA 0.157 nan 4.420 nan 0.000 0.268 73 P C -0.676 176.267 177.300 -0.595 0.000 1.205 73 P CA 0.119 62.989 63.100 -0.384 0.000 0.771 73 P CB 0.360 31.651 31.700 -0.681 0.000 0.858 74 M N 2.950 122.363 119.600 -0.313 0.000 3.436 74 M HA 0.195 4.676 4.480 0.002 0.000 0.240 74 M C -0.492 175.736 176.300 -0.120 0.000 1.469 74 M CA -0.097 55.107 55.300 -0.159 0.000 1.622 74 M CB -0.902 31.686 32.600 -0.020 0.000 1.098 74 M HN 0.177 nan 8.290 nan 0.000 0.568 75 F N 0.967 120.968 119.950 0.084 0.000 2.578 75 F HA 0.322 4.850 4.527 0.002 0.000 0.376 75 F C 1.571 177.404 175.800 0.055 0.000 1.085 75 F CA 0.880 58.921 58.000 0.068 0.000 1.260 75 F CB 0.051 39.078 39.000 0.045 0.000 1.095 75 F HN 0.781 nan 8.300 nan 0.000 0.573 76 G N 0.835 109.772 108.800 0.229 0.000 2.199 76 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 76 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 76 G C 0.335 175.292 174.900 0.096 0.000 0.982 76 G CA -0.239 44.943 45.100 0.138 0.000 0.632 76 G HN 0.955 nan 8.290 nan 0.000 0.529 77 C N 2.303 121.658 119.300 0.091 0.000 2.648 77 C HA 0.603 5.065 4.460 0.002 0.000 0.419 77 C C 1.943 176.966 174.990 0.055 0.000 1.352 77 C CA 1.624 60.681 59.018 0.065 0.000 1.816 77 C CB 0.090 27.865 27.740 0.058 0.000 2.598 77 C HN 0.974 nan 8.230 nan 0.000 0.598 78 T N -0.052 114.528 114.554 0.043 0.000 3.130 78 T HA 0.193 4.544 4.350 0.002 0.000 0.288 78 T C -0.458 174.259 174.700 0.028 0.000 0.936 78 T CA -0.066 62.053 62.100 0.031 0.000 0.897 78 T CB -0.167 68.715 68.868 0.024 0.000 1.178 78 T HN 0.698 nan 8.240 nan 0.000 0.543 79 D N 2.146 122.567 120.400 0.035 0.000 2.349 79 D HA 0.450 5.091 4.640 0.002 0.000 0.232 79 D C -1.921 174.403 176.300 0.041 0.000 1.071 79 D CA -2.520 51.501 54.000 0.034 0.000 0.832 79 D CB 2.206 43.026 40.800 0.032 0.000 1.086 79 D HN -0.141 nan 8.370 nan 0.000 0.504 80 P HA -0.094 nan 4.420 nan 0.000 0.218 80 P C 0.926 178.255 177.300 0.049 0.000 1.148 80 P CA 1.053 64.184 63.100 0.053 0.000 0.822 80 P CB 0.242 31.974 31.700 0.053 0.000 0.784 81 A N -0.430 122.414 122.820 0.040 0.000 1.972 81 A HA -0.254 4.067 4.320 0.002 0.000 0.219 81 A C 2.244 179.850 177.584 0.036 0.000 1.169 81 A CA 1.430 53.487 52.037 0.034 0.000 0.635 81 A CB -1.150 17.867 19.000 0.028 0.000 0.810 81 A HN 0.197 nan 8.150 nan 0.000 0.446 82 Q N -0.544 119.281 119.800 0.042 0.000 2.084 82 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 82 Q C 2.170 178.203 176.000 0.054 0.000 0.978 82 Q CA 1.734 57.565 55.803 0.048 0.000 0.844 82 Q CB -0.285 28.483 28.738 0.050 0.000 0.898 82 Q HN 0.544 nan 8.270 nan 0.000 0.426 83 V N 1.049 120.995 119.914 0.053 0.000 2.307 83 V HA -0.246 3.875 4.120 0.002 0.000 0.245 83 V C 2.195 178.310 176.094 0.034 0.000 1.045 83 V CA 1.468 63.799 62.300 0.052 0.000 1.024 83 V CB -0.530 31.329 31.823 0.060 0.000 0.651 83 V HN 0.343 nan 8.190 nan 0.000 0.449 84 L N 0.206 121.449 121.223 0.034 0.000 2.191 84 L HA -0.157 4.184 4.340 0.002 0.000 0.212 84 L C 2.487 179.353 176.870 -0.007 0.000 1.103 84 L CA 1.350 56.200 54.840 0.016 0.000 0.769 84 L CB -0.753 41.323 42.059 0.028 0.000 0.908 84 L HN 0.427 nan 8.230 nan 0.000 0.438 85 N N -0.021 118.685 118.700 0.010 0.000 2.142 85 N HA -0.176 4.566 4.740 0.002 0.000 0.186 85 N C 1.739 177.251 175.510 0.002 0.000 1.023 85 N CA 1.122 54.177 53.050 0.008 0.000 0.852 85 N CB 0.161 38.666 38.487 0.030 0.000 0.998 85 N HN 0.304 nan 8.380 nan 0.000 0.424 86 E N 1.110 121.329 120.200 0.031 0.000 2.110 86 E HA -0.147 4.204 4.350 0.002 0.000 0.193 86 E C 1.990 178.488 176.600 -0.170 0.000 0.988 86 E CA 0.291 56.725 56.400 0.056 0.000 0.804 86 E CB -0.398 29.407 29.700 0.174 0.000 0.745 86 E HN 0.278 nan 8.360 nan 0.000 0.458 87 L N 1.813 122.943 121.223 -0.154 0.000 2.012 87 L HA -0.169 4.172 4.340 0.002 0.000 0.210 87 L C 1.933 178.622 176.870 -0.301 0.000 1.073 87 L CA 1.843 56.540 54.840 -0.238 0.000 0.748 87 L CB -0.406 41.577 42.059 -0.126 0.000 0.891 87 L HN -0.076 nan 8.230 nan 0.000 0.431 88 E N -0.216 119.864 120.200 -0.201 0.000 2.110 88 E HA -0.252 4.099 4.350 0.002 0.000 0.193 88 E C 2.129 178.590 176.600 -0.232 0.000 0.988 88 E CA 1.302 57.582 56.400 -0.200 0.000 0.804 88 E CB -0.177 29.456 29.700 -0.112 0.000 0.745 88 E HN 0.674 nan 8.360 nan 0.000 0.458 89 E N 0.008 120.091 120.200 -0.195 0.000 2.072 89 E HA -0.149 4.203 4.350 0.002 0.000 0.191 89 E C 2.180 178.535 176.600 -0.408 0.000 0.985 89 E CA 0.909 57.225 56.400 -0.139 0.000 0.801 89 E CB -0.047 29.713 29.700 0.100 0.000 0.750 89 E HN 0.212 nan 8.360 nan 0.000 0.452 90 C N 1.029 119.774 119.300 -0.925 0.000 2.429 90 C HA -0.072 4.389 4.460 0.002 0.000 0.277 90 C C 2.452 176.990 174.990 -0.755 0.000 1.262 90 C CA 0.986 59.076 59.018 -1.547 0.000 1.733 90 C CB -0.649 26.039 27.740 -1.754 0.000 2.010 90 C HN 0.347 nan 8.230 nan 0.000 0.483 91 K N 0.848 120.877 120.400 -0.618 0.000 2.063 91 K HA -0.201 4.120 4.320 0.002 0.000 0.208 91 K C 2.035 178.388 176.600 -0.411 0.000 1.048 91 K CA 2.168 58.086 56.287 -0.616 0.000 0.928 91 K CB -0.123 31.953 32.500 -0.707 0.000 0.713 91 K HN 0.691 nan 8.250 nan 0.000 0.442 92 K N 0.823 121.036 120.400 -0.311 0.000 2.155 92 K HA -0.121 4.200 4.320 0.002 0.000 0.203 92 K C 1.824 178.304 176.600 -0.199 0.000 1.052 92 K CA 1.531 57.694 56.287 -0.207 0.000 0.948 92 K CB -0.058 32.355 32.500 -0.145 0.000 0.728 92 K HN 0.104 nan 8.250 nan 0.000 0.448 93 E N -0.636 119.429 120.200 -0.224 0.000 2.230 93 E HA -0.034 4.317 4.350 0.002 0.000 0.192 93 E C -0.389 175.882 176.600 -0.549 0.000 0.987 93 E CA 0.451 56.678 56.400 -0.289 0.000 0.841 93 E CB 0.291 29.932 29.700 -0.099 0.000 0.783 93 E HN 0.438 nan 8.360 nan 0.000 0.481 94 Y N -0.211 119.937 120.300 -0.253 0.000 2.511 94 Y HA 0.240 4.791 4.550 0.002 0.000 0.356 94 Y C -1.976 173.831 175.900 -0.154 0.000 1.002 94 Y CA -1.866 56.113 58.100 -0.201 0.000 1.127 94 Y CB 1.466 39.743 38.460 -0.305 0.000 1.137 94 Y HN 0.096 nan 8.280 nan 0.000 0.652 95 P HA -0.115 nan 4.420 nan 0.000 0.222 95 P C 0.183 177.570 177.300 0.145 0.000 1.147 95 P CA 1.352 64.479 63.100 0.045 0.000 0.790 95 P CB 0.545 32.242 31.700 -0.005 0.000 0.780 96 N N -0.209 118.535 118.700 0.074 0.000 2.279 96 N HA 0.258 4.999 4.740 0.002 0.000 0.226 96 N C 0.236 175.711 175.510 -0.058 0.000 1.126 96 N CA 0.006 53.058 53.050 0.004 0.000 0.846 96 N CB 0.799 39.290 38.487 0.006 0.000 1.050 96 N HN 0.128 nan 8.380 nan 0.000 0.502 97 A N 0.248 123.072 122.820 0.006 0.000 2.356 97 A HA 0.699 5.020 4.320 0.002 0.000 0.323 97 A C -0.739 176.752 177.584 -0.156 0.000 1.119 97 A CA -0.520 51.482 52.037 -0.058 0.000 0.790 97 A CB 0.845 19.907 19.000 0.103 0.000 1.273 97 A HN 0.073 nan 8.150 nan 0.000 0.452 98 F N 0.679 120.492 119.950 -0.228 0.000 2.396 98 F HA 0.537 5.065 4.527 0.002 0.000 0.343 98 F C 0.278 176.053 175.800 -0.041 0.000 1.104 98 F CA 0.277 58.143 58.000 -0.223 0.000 1.161 98 F CB 1.073 39.813 39.000 -0.433 0.000 1.146 98 F HN 0.254 nan 8.300 nan 0.000 0.522 99 I N 4.293 125.064 120.570 0.335 0.000 2.466 99 I HA 0.484 4.655 4.170 0.002 0.000 0.289 99 I C -0.651 175.641 176.117 0.293 0.000 1.026 99 I CA -0.888 60.607 61.300 0.325 0.000 1.078 99 I CB 2.045 40.138 38.000 0.155 0.000 1.249 99 I HN 0.590 nan 8.210 nan 0.000 0.429 100 R N 6.157 126.819 120.500 0.272 0.000 2.803 100 R HA 0.800 5.141 4.340 0.002 0.000 0.276 100 R C -1.550 174.647 176.300 -0.171 0.000 0.978 100 R CA -0.853 55.244 56.100 -0.005 0.000 0.939 100 R CB 2.128 32.369 30.300 -0.098 0.000 1.179 100 R HN 0.483 nan 8.270 nan 0.000 0.472 101 I N 3.909 124.197 120.570 -0.470 0.000 2.377 101 I HA 0.406 4.577 4.170 0.002 0.000 0.293 101 I C 0.265 176.086 176.117 -0.493 0.000 0.987 101 I CA -1.078 59.924 61.300 -0.497 0.000 1.185 101 I CB 1.600 39.179 38.000 -0.700 0.000 1.341 101 I HN 0.621 nan 8.210 nan 0.000 0.455 102 I N 1.989 122.359 120.570 -0.334 0.000 3.002 102 I HA 0.943 5.114 4.170 0.002 0.000 0.310 102 I C -0.400 175.507 176.117 -0.351 0.000 1.087 102 I CA -0.743 60.336 61.300 -0.368 0.000 1.017 102 I CB 2.408 40.116 38.000 -0.487 0.000 1.226 102 I HN 0.564 nan 8.210 nan 0.000 0.443 103 G N 3.475 112.061 108.800 -0.356 0.000 2.683 103 G HA2 0.635 4.596 3.960 0.002 0.000 0.299 103 G HA3 0.635 4.596 3.960 0.002 0.000 0.299 103 G C -1.468 173.232 174.900 -0.332 0.000 1.432 103 G CA -0.364 44.612 45.100 -0.207 0.000 0.978 103 G HN 0.437 nan 8.290 nan 0.000 0.513 104 F N 1.208 121.144 119.950 -0.023 0.000 2.375 104 F HA 0.409 4.937 4.527 0.002 0.000 0.333 104 F C 0.343 176.127 175.800 -0.028 0.000 1.104 104 F CA -0.768 57.200 58.000 -0.054 0.000 1.149 104 F CB 2.032 41.048 39.000 0.027 0.000 1.190 104 F HN 0.321 nan 8.300 nan 0.000 0.533 105 D N 0.556 121.020 120.400 0.106 0.000 2.461 105 D HA 0.185 4.826 4.640 0.002 0.000 0.240 105 D C 0.636 177.032 176.300 0.159 0.000 1.094 105 D CA -0.414 53.666 54.000 0.133 0.000 0.868 105 D CB 1.153 41.921 40.800 -0.055 0.000 1.062 105 D HN 0.431 nan 8.370 nan 0.000 0.530 106 S N 3.394 119.207 115.700 0.188 0.000 2.419 106 S HA -0.155 4.316 4.470 0.002 0.000 0.233 106 S C 1.471 176.119 174.600 0.080 0.000 1.016 106 S CA 0.439 58.709 58.200 0.116 0.000 0.974 106 S CB -0.120 63.147 63.200 0.111 0.000 0.786 106 S HN 0.473 nan 8.310 nan 0.000 0.492 107 N N 2.051 120.809 118.700 0.097 0.000 2.142 107 N HA 0.004 4.745 4.740 0.002 0.000 0.186 107 N C 1.757 177.301 175.510 0.056 0.000 1.023 107 N CA 1.129 54.221 53.050 0.071 0.000 0.852 107 N CB -0.223 38.314 38.487 0.082 0.000 0.998 107 N HN 0.524 nan 8.380 nan 0.000 0.424 108 R N 0.662 121.200 120.500 0.062 0.000 2.265 108 R HA 0.095 4.436 4.340 0.002 0.000 0.194 108 R C -0.120 176.199 176.300 0.032 0.000 0.931 108 R CA -0.048 56.076 56.100 0.041 0.000 1.032 108 R CB 0.277 30.599 30.300 0.036 0.000 0.980 108 R HN 0.213 nan 8.270 nan 0.000 0.497 109 E N 0.783 121.009 120.200 0.043 0.000 2.271 109 E HA -0.158 4.193 4.350 0.002 0.000 0.223 109 E C -1.334 175.297 176.600 0.052 0.000 1.223 109 E CA 0.241 56.668 56.400 0.045 0.000 0.704 109 E CB -0.850 28.864 29.700 0.023 0.000 1.194 109 E HN 0.177 nan 8.360 nan 0.000 0.375 110 V N -1.011 118.930 119.914 0.044 0.000 3.007 110 V HA 0.441 4.562 4.120 0.002 0.000 0.311 110 V C 0.039 176.111 176.094 -0.037 0.000 1.120 110 V CA -1.150 61.154 62.300 0.008 0.000 0.980 110 V CB 1.876 33.670 31.823 -0.049 0.000 1.033 110 V HN 0.185 nan 8.190 nan 0.000 0.429 111 Q N 0.485 120.240 119.800 -0.075 0.000 2.307 111 Q HA 0.300 4.641 4.340 0.002 0.000 0.259 111 Q C 0.087 175.892 176.000 -0.326 0.000 0.998 111 Q CA -0.377 55.288 55.803 -0.231 0.000 0.923 111 Q CB 1.298 29.882 28.738 -0.258 0.000 1.196 111 Q HN 0.900 nan 8.270 nan 0.000 0.416 112 C N 3.440 122.402 119.300 -0.564 0.000 2.696 112 C HA 0.291 4.752 4.460 0.002 0.000 0.264 112 C C 0.377 175.098 174.990 -0.448 0.000 1.288 112 C CA -0.078 58.511 59.018 -0.715 0.000 1.717 112 C CB -0.137 26.614 27.740 -1.647 0.000 1.893 112 C HN 0.636 nan 8.230 nan 0.000 0.577 113 I N -0.104 120.297 120.570 -0.281 0.000 2.752 113 I HA 0.409 4.580 4.170 0.002 0.000 0.295 113 I C -0.598 175.493 176.117 -0.043 0.000 1.219 113 I CA 0.267 61.567 61.300 0.000 0.000 1.030 113 I CB 1.770 39.892 38.000 0.203 0.000 1.259 113 I HN -0.059 nan 8.210 nan 0.000 0.423 114 S N 6.694 122.439 115.700 0.075 0.000 2.616 114 S HA 0.773 5.244 4.470 0.002 0.000 0.276 114 S C -1.532 173.149 174.600 0.135 0.000 1.159 114 S CA -0.458 57.714 58.200 -0.046 0.000 1.000 114 S CB 0.568 63.684 63.200 -0.141 0.000 1.117 114 S HN 0.482 nan 8.310 nan 0.000 0.464 115 F N 2.405 122.333 119.950 -0.035 0.000 2.665 115 F HA 0.676 5.204 4.527 0.002 0.000 0.308 115 F C -1.254 174.566 175.800 0.034 0.000 1.112 115 F CA -1.318 56.689 58.000 0.013 0.000 0.972 115 F CB 0.466 39.489 39.000 0.038 0.000 1.295 115 F HN 0.365 nan 8.300 nan 0.000 0.440 116 I N 3.326 124.017 120.570 0.202 0.000 2.517 116 I HA 0.473 4.644 4.170 0.002 0.000 0.285 116 I C 0.815 177.043 176.117 0.185 0.000 1.106 116 I CA 0.384 61.764 61.300 0.133 0.000 1.402 116 I CB 0.993 39.039 38.000 0.077 0.000 1.399 116 I HN 0.857 nan 8.210 nan 0.000 0.535 117 A N 6.927 129.816 122.820 0.114 0.000 2.169 117 A HA 0.182 4.504 4.320 0.002 0.000 0.210 117 A C 0.034 177.741 177.584 0.206 0.000 1.168 117 A CA 0.328 52.465 52.037 0.166 0.000 0.813 117 A CB -0.059 18.979 19.000 0.065 0.000 0.861 117 A HN 0.699 nan 8.150 nan 0.000 0.481 118 Y N 0.255 120.559 120.300 0.006 0.000 2.521 118 Y HA 0.453 5.004 4.550 0.002 0.000 0.328 118 Y C -1.765 174.094 175.900 -0.068 0.000 1.151 118 Y CA -1.315 56.763 58.100 -0.038 0.000 1.054 118 Y CB 1.139 39.560 38.460 -0.065 0.000 1.338 118 Y HN 0.118 nan 8.280 nan 0.000 0.453 119 K N 6.066 125.969 120.400 -0.830 0.000 2.464 119 K HA 0.570 4.891 4.320 0.002 0.000 0.253 119 K C -3.301 172.679 176.600 -1.032 0.000 0.933 119 K CA -1.958 53.854 56.287 -0.793 0.000 0.801 119 K CB 2.710 34.968 32.500 -0.403 0.000 1.271 119 K HN 0.348 nan 8.250 nan 0.000 0.430 120 P HA -0.043 nan 4.420 nan 0.000 0.272 120 P C -0.319 176.847 177.300 -0.224 0.000 1.248 120 P CA -0.247 62.558 63.100 -0.493 0.000 0.799 120 P CB 0.352 31.797 31.700 -0.424 0.000 0.997 121 A N -0.214 122.541 122.820 -0.109 0.000 2.477 121 A HA 0.438 4.760 4.320 0.002 0.000 0.246 121 A C 1.345 178.912 177.584 -0.029 0.000 1.078 121 A CA 0.627 52.631 52.037 -0.056 0.000 0.770 121 A CB -1.393 17.582 19.000 -0.042 0.000 1.011 121 A HN 0.918 nan 8.150 nan 0.000 0.494 122 G N 0.005 108.761 108.800 -0.073 0.000 2.141 122 G HA2 -0.193 3.768 3.960 0.002 0.000 0.231 122 G HA3 -0.193 3.768 3.960 0.002 0.000 0.231 122 G C -0.187 174.497 174.900 -0.359 0.000 0.984 122 G CA 0.614 45.596 45.100 -0.196 0.000 0.660 122 G HN 0.902 nan 8.290 nan 0.000 0.525 123 Y N 0.000 120.304 120.300 0.007 0.000 2.660 123 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 123 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 123 Y CB 0.000 38.578 38.460 0.197 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758