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 2ccy_1_A DATA FIRST_RESID 2 DATA SEQUENCE QSKPEDLLKL RQGLMQTLKS QWVPIAGFAA GKADLPADAA QRAENMAMVA DATA SEQUENCE KLAPIGWAKG TEALPNGETK PEAFGSKSAE FLEGWKALAT ESTKLAAAAK DATA SEQUENCE AGPDALKAQA AATGKVCKAC HEEFKQD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 2 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 3 S N -0.362 115.326 115.700 -0.020 0.000 2.724 3 S HA 0.073 4.541 4.470 -0.004 0.000 0.777 3 S C -1.168 173.417 174.600 -0.026 0.000 0.799 3 S CA -0.051 58.135 58.200 -0.023 0.000 1.545 3 S CB -0.149 63.036 63.200 -0.026 0.000 1.121 3 S HN 0.886 nan 8.310 nan 0.000 0.241 4 K N 3.169 123.554 120.400 -0.025 0.000 2.355 4 K HA 0.205 4.523 4.320 -0.004 0.000 0.270 4 K C -1.678 174.902 176.600 -0.033 0.000 1.003 4 K CA -1.407 54.864 56.287 -0.026 0.000 0.957 4 K CB 0.333 32.819 32.500 -0.023 0.000 0.939 4 K HN 0.248 nan 8.250 nan 0.000 0.482 5 P HA -0.104 nan 4.420 nan 0.000 0.225 5 P C 0.078 177.352 177.300 -0.042 0.000 1.156 5 P CA 1.061 64.135 63.100 -0.043 0.000 0.787 5 P CB 0.291 31.964 31.700 -0.045 0.000 0.802 6 E N -0.099 120.080 120.200 -0.034 0.000 2.152 6 E HA -0.133 4.214 4.350 -0.004 0.000 0.192 6 E C 1.571 178.150 176.600 -0.036 0.000 0.983 6 E CA 1.056 57.437 56.400 -0.031 0.000 0.818 6 E CB -1.120 28.566 29.700 -0.023 0.000 0.758 6 E HN 0.259 nan 8.360 nan 0.000 0.467 7 D N 0.388 120.767 120.400 -0.035 0.000 2.123 7 D HA -0.056 4.582 4.640 -0.004 0.000 0.200 7 D C 1.983 178.252 176.300 -0.051 0.000 0.976 7 D CA 0.656 54.633 54.000 -0.037 0.000 0.831 7 D CB -0.175 40.606 40.800 -0.031 0.000 0.974 7 D HN 0.167 nan 8.370 nan 0.000 0.469 8 L N 0.127 121.316 121.223 -0.057 0.000 2.079 8 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 8 L C 2.363 179.171 176.870 -0.103 0.000 1.081 8 L CA 0.592 55.386 54.840 -0.076 0.000 0.752 8 L CB -0.330 41.686 42.059 -0.072 0.000 0.896 8 L HN 0.063 nan 8.230 nan 0.000 0.433 9 L N -0.230 120.941 121.223 -0.085 0.000 2.131 9 L HA -0.116 4.221 4.340 -0.004 0.000 0.206 9 L C 2.506 179.321 176.870 -0.091 0.000 1.087 9 L CA 1.579 56.359 54.840 -0.099 0.000 0.767 9 L CB -0.503 41.518 42.059 -0.064 0.000 0.917 9 L HN 0.076 nan 8.230 nan 0.000 0.441 10 K N -0.518 119.844 120.400 -0.064 0.000 2.044 10 K HA -0.239 4.079 4.320 -0.004 0.000 0.210 10 K C 2.158 178.719 176.600 -0.065 0.000 1.049 10 K CA 1.990 58.247 56.287 -0.050 0.000 0.927 10 K CB -0.394 32.084 32.500 -0.037 0.000 0.713 10 K HN 0.373 nan 8.250 nan 0.000 0.443 11 L N 0.988 122.163 121.223 -0.079 0.000 1.976 11 L HA -0.348 3.990 4.340 -0.004 0.000 0.223 11 L C 2.762 179.552 176.870 -0.132 0.000 1.081 11 L CA 1.978 56.761 54.840 -0.094 0.000 0.784 11 L CB -0.414 41.588 42.059 -0.096 0.000 0.896 11 L HN 0.266 nan 8.230 nan 0.000 0.438 12 R N -0.763 119.607 120.500 -0.216 0.000 2.080 12 R HA -0.225 4.113 4.340 -0.004 0.000 0.236 12 R C 2.263 178.442 176.300 -0.202 0.000 1.137 12 R CA 2.263 58.138 56.100 -0.375 0.000 0.943 12 R CB -0.309 29.616 30.300 -0.626 0.000 0.846 12 R HN 0.559 nan 8.270 nan 0.000 0.431 13 Q N -0.954 118.773 119.800 -0.122 0.000 2.123 13 Q HA -0.042 4.296 4.340 -0.004 0.000 0.199 13 Q C 2.111 178.112 176.000 0.002 0.000 0.966 13 Q CA 1.257 57.043 55.803 -0.027 0.000 0.845 13 Q CB -0.068 28.663 28.738 -0.011 0.000 0.907 13 Q HN 0.581 nan 8.270 nan 0.000 0.439 14 G N 1.013 109.802 108.800 -0.018 0.000 2.408 14 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.217 14 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.217 14 G C 1.422 176.330 174.900 0.013 0.000 1.150 14 G CA 0.329 45.430 45.100 0.002 0.000 0.776 14 G HN 0.149 nan 8.290 nan 0.000 0.542 15 L N 0.008 121.228 121.223 -0.006 0.000 2.042 15 L HA -0.115 4.223 4.340 -0.004 0.000 0.210 15 L C 3.027 179.938 176.870 0.068 0.000 1.076 15 L CA 0.847 55.693 54.840 0.011 0.000 0.749 15 L CB -0.327 41.715 42.059 -0.029 0.000 0.893 15 L HN 0.159 nan 8.230 nan 0.000 0.432 16 M N -1.044 118.624 119.600 0.114 0.000 2.229 16 M HA -0.144 4.334 4.480 -0.004 0.000 0.264 16 M C 2.298 178.689 176.300 0.152 0.000 1.063 16 M CA 1.453 56.867 55.300 0.190 0.000 1.114 16 M CB -0.940 31.809 32.600 0.247 0.000 1.387 16 M HN 0.267 nan 8.290 nan 0.000 0.420 17 Q N -0.608 119.256 119.800 0.107 0.000 2.119 17 Q HA -0.065 4.273 4.340 -0.004 0.000 0.201 17 Q C 2.033 178.090 176.000 0.095 0.000 0.972 17 Q CA 1.589 57.450 55.803 0.096 0.000 0.847 17 Q CB -0.669 28.108 28.738 0.066 0.000 0.903 17 Q HN 0.478 nan 8.270 nan 0.000 0.433 18 T N 1.946 116.548 114.554 0.079 0.000 2.821 18 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 18 T C 1.923 176.683 174.700 0.101 0.000 1.046 18 T CA 0.734 62.877 62.100 0.073 0.000 1.139 18 T CB -0.256 68.642 68.868 0.050 0.000 0.871 18 T HN 0.109 nan 8.240 nan 0.000 0.454 19 L N 1.688 122.983 121.223 0.119 0.000 1.989 19 L HA -0.091 4.247 4.340 -0.004 0.000 0.211 19 L C 2.385 179.381 176.870 0.209 0.000 1.071 19 L CA 1.985 56.916 54.840 0.151 0.000 0.749 19 L CB -0.474 41.680 42.059 0.158 0.000 0.890 19 L HN 0.109 nan 8.230 nan 0.000 0.431 20 K N -0.870 119.659 120.400 0.214 0.000 2.057 20 K HA -0.182 4.135 4.320 -0.004 0.000 0.207 20 K C 2.214 178.943 176.600 0.214 0.000 1.049 20 K CA 1.611 58.055 56.287 0.262 0.000 0.931 20 K CB -0.274 32.351 32.500 0.208 0.000 0.714 20 K HN 0.600 nan 8.250 nan 0.000 0.440 21 S N 0.218 116.008 115.700 0.150 0.000 2.382 21 S HA -0.144 4.324 4.470 -0.004 0.000 0.228 21 S C 1.833 176.498 174.600 0.109 0.000 1.027 21 S CA 0.786 59.050 58.200 0.106 0.000 0.991 21 S CB -0.202 63.045 63.200 0.078 0.000 0.823 21 S HN 0.348 nan 8.310 nan 0.000 0.469 22 Q N -0.173 119.711 119.800 0.140 0.000 2.187 22 Q HA 0.049 4.387 4.340 -0.004 0.000 0.199 22 Q C 1.859 177.981 176.000 0.203 0.000 0.957 22 Q CA 0.863 56.751 55.803 0.141 0.000 0.857 22 Q CB -0.531 28.291 28.738 0.140 0.000 0.929 22 Q HN 0.901 nan 8.270 nan 0.000 0.453 23 W N 1.141 122.471 121.300 0.050 0.000 2.453 23 W HA -0.087 4.570 4.660 -0.004 0.000 0.289 23 W C 1.509 178.061 176.519 0.055 0.000 1.215 23 W CA 0.690 58.067 57.345 0.052 0.000 1.297 23 W CB 0.158 29.653 29.460 0.059 0.000 1.113 23 W HN -0.115 nan 8.180 nan 0.000 0.551 24 V N 2.622 122.476 119.914 -0.100 0.000 2.282 24 V HA -0.291 3.827 4.120 -0.004 0.000 0.249 24 V C -0.547 175.394 176.094 -0.255 0.000 1.057 24 V CA 2.574 64.743 62.300 -0.217 0.000 1.032 24 V CB -2.120 29.689 31.823 -0.022 0.000 0.645 24 V HN 0.029 nan 8.190 nan 0.000 0.447 25 P HA -0.081 nan 4.420 nan 0.000 0.217 25 P C 1.762 178.978 177.300 -0.140 0.000 1.150 25 P CA 1.420 64.454 63.100 -0.111 0.000 0.832 25 P CB -0.000 31.659 31.700 -0.068 0.000 0.787 26 I N -0.802 119.629 120.570 -0.230 0.000 2.286 26 I HA -0.183 3.985 4.170 -0.004 0.000 0.245 26 I C 2.306 178.191 176.117 -0.386 0.000 1.104 26 I CA 1.239 62.408 61.300 -0.219 0.000 1.397 26 I CB -0.778 37.109 38.000 -0.188 0.000 1.072 26 I HN -0.108 nan 8.210 nan 0.000 0.417 27 A N 1.019 123.301 122.820 -0.896 0.000 1.933 27 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 27 A C 2.420 179.804 177.584 -0.332 0.000 1.175 27 A CA 1.901 53.449 52.037 -0.815 0.000 0.628 27 A CB -1.420 16.902 19.000 -1.129 0.000 0.814 27 A HN 0.460 nan 8.150 nan 0.000 0.444 28 G N -0.988 107.663 108.800 -0.249 0.000 2.421 28 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.216 28 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.216 28 G C 1.457 176.336 174.900 -0.035 0.000 1.171 28 G CA 1.198 46.233 45.100 -0.107 0.000 0.775 28 G HN 0.506 nan 8.290 nan 0.000 0.543 29 F N 2.616 122.480 119.950 -0.143 0.000 2.069 29 F HA -0.037 4.487 4.527 -0.004 0.000 0.298 29 F C 2.778 178.526 175.800 -0.087 0.000 1.113 29 F CA 1.623 59.562 58.000 -0.101 0.000 1.214 29 F CB -0.568 38.375 39.000 -0.095 0.000 0.978 29 F HN 0.225 nan 8.300 nan 0.000 0.474 30 A N 0.096 122.752 122.820 -0.274 0.000 2.024 30 A HA -0.019 4.299 4.320 -0.004 0.000 0.220 30 A C 2.270 179.683 177.584 -0.285 0.000 1.164 30 A CA 1.715 53.544 52.037 -0.345 0.000 0.643 30 A CB -1.467 17.463 19.000 -0.117 0.000 0.806 30 A HN 0.569 nan 8.150 nan 0.000 0.451 31 A N -2.291 120.405 122.820 -0.207 0.000 2.132 31 A HA 0.416 4.734 4.320 -0.004 0.000 0.213 31 A C 1.867 179.362 177.584 -0.147 0.000 1.154 31 A CA 1.253 53.208 52.037 -0.138 0.000 0.753 31 A CB -0.590 18.358 19.000 -0.088 0.000 0.826 31 A HN 1.852 nan 8.150 nan 0.000 0.469 32 G N -0.776 107.909 108.800 -0.193 0.000 2.141 32 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.231 32 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.231 32 G C 0.707 175.567 174.900 -0.067 0.000 0.984 32 G CA 0.626 45.636 45.100 -0.150 0.000 0.660 32 G HN 0.495 nan 8.290 nan 0.000 0.525 33 K N -0.083 120.287 120.400 -0.050 0.000 2.374 33 K HA 0.612 4.930 4.320 -0.004 0.000 0.196 33 K C 0.906 177.509 176.600 0.004 0.000 1.023 33 K CA 0.832 57.106 56.287 -0.021 0.000 1.103 33 K CB 0.616 33.099 32.500 -0.028 0.000 0.848 33 K HN 0.815 nan 8.250 nan 0.000 0.528 34 A N 0.539 123.382 122.820 0.038 0.000 2.599 34 A HA 0.361 4.679 4.320 -0.004 0.000 0.290 34 A C -1.593 176.074 177.584 0.139 0.000 1.101 34 A CA -0.976 51.097 52.037 0.059 0.000 0.674 34 A CB 1.004 20.026 19.000 0.037 0.000 1.277 34 A HN -0.060 nan 8.150 nan 0.000 0.419 35 D N -0.019 120.440 120.400 0.098 0.000 2.411 35 D HA 0.399 5.037 4.640 -0.004 0.000 0.251 35 D C 0.074 176.388 176.300 0.024 0.000 1.201 35 D CA -0.115 53.950 54.000 0.108 0.000 0.996 35 D CB 0.829 41.643 40.800 0.024 0.000 1.101 35 D HN 0.490 nan 8.370 nan 0.000 0.504 36 L N 1.827 122.942 121.223 -0.181 0.000 2.455 36 L HA 0.241 4.579 4.340 -0.004 0.000 0.272 36 L C -2.327 174.341 176.870 -0.338 0.000 1.174 36 L CA -0.818 53.616 54.840 -0.678 0.000 0.869 36 L CB 0.101 41.672 42.059 -0.813 0.000 1.130 36 L HN 0.101 nan 8.230 nan 0.000 0.474 37 P HA 0.194 nan 4.420 nan 0.000 0.276 37 P C -0.087 177.118 177.300 -0.159 0.000 1.235 37 P CA -0.183 62.816 63.100 -0.168 0.000 0.772 37 P CB 1.208 32.834 31.700 -0.123 0.000 0.871 38 A N 3.137 125.893 122.820 -0.106 0.000 2.015 38 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 38 A C 1.108 178.652 177.584 -0.067 0.000 1.163 38 A CA 1.474 53.459 52.037 -0.085 0.000 0.646 38 A CB -0.758 18.206 19.000 -0.061 0.000 0.806 38 A HN 0.616 nan 8.150 nan 0.000 0.448 39 D N -0.990 119.377 120.400 -0.056 0.000 2.525 39 D HA 0.437 5.075 4.640 -0.004 0.000 0.229 39 D C 1.092 177.372 176.300 -0.033 0.000 1.202 39 D CA 0.460 54.439 54.000 -0.035 0.000 0.828 39 D CB -0.284 40.503 40.800 -0.021 0.000 1.008 39 D HN 0.211 nan 8.370 nan 0.000 0.493 40 A N 0.819 123.605 122.820 -0.057 0.000 1.978 40 A HA -0.013 4.305 4.320 -0.004 0.000 0.220 40 A C 2.322 179.904 177.584 -0.002 0.000 1.170 40 A CA 1.832 53.844 52.037 -0.041 0.000 0.636 40 A CB -0.591 18.358 19.000 -0.085 0.000 0.810 40 A HN 0.408 nan 8.150 nan 0.000 0.448 41 A N -0.800 122.017 122.820 -0.006 0.000 1.873 41 A HA -0.140 4.178 4.320 -0.004 0.000 0.215 41 A C 2.101 179.696 177.584 0.019 0.000 1.186 41 A CA 1.776 53.819 52.037 0.010 0.000 0.616 41 A CB -0.495 18.506 19.000 0.003 0.000 0.823 41 A HN 0.543 nan 8.150 nan 0.000 0.442 42 Q N -0.195 119.613 119.800 0.013 0.000 2.046 42 Q HA -0.090 4.248 4.340 -0.004 0.000 0.200 42 Q C 2.217 178.235 176.000 0.031 0.000 0.975 42 Q CA 1.688 57.501 55.803 0.017 0.000 0.836 42 Q CB -0.271 28.472 28.738 0.009 0.000 0.896 42 Q HN 0.639 nan 8.270 nan 0.000 0.428 43 R N 0.382 120.903 120.500 0.035 0.000 2.094 43 R HA -0.162 4.176 4.340 -0.004 0.000 0.239 43 R C 2.325 178.676 176.300 0.085 0.000 1.137 43 R CA 1.456 57.593 56.100 0.061 0.000 0.943 43 R CB -0.697 29.642 30.300 0.064 0.000 0.850 43 R HN 0.301 nan 8.270 nan 0.000 0.433 44 A N 1.305 124.175 122.820 0.085 0.000 1.877 44 A HA -0.211 4.107 4.320 -0.004 0.000 0.216 44 A C 1.954 179.579 177.584 0.068 0.000 1.186 44 A CA 1.539 53.634 52.037 0.097 0.000 0.620 44 A CB -0.418 18.636 19.000 0.090 0.000 0.822 44 A HN 0.355 nan 8.150 nan 0.000 0.443 45 E N -0.071 120.158 120.200 0.047 0.000 2.153 45 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 45 E C 1.703 178.325 176.600 0.035 0.000 0.988 45 E CA 1.035 57.455 56.400 0.034 0.000 0.811 45 E CB -0.159 29.555 29.700 0.025 0.000 0.746 45 E HN 0.568 nan 8.360 nan 0.000 0.466 46 N N 0.552 119.277 118.700 0.043 0.000 2.106 46 N HA -0.124 4.614 4.740 -0.004 0.000 0.188 46 N C 1.815 177.355 175.510 0.050 0.000 1.029 46 N CA 1.108 54.184 53.050 0.042 0.000 0.848 46 N CB -0.204 38.310 38.487 0.046 0.000 1.007 46 N HN 0.189 nan 8.380 nan 0.000 0.423 47 M N 0.836 120.478 119.600 0.071 0.000 2.082 47 M HA -0.153 4.325 4.480 -0.004 0.000 0.258 47 M C 2.244 178.572 176.300 0.046 0.000 1.069 47 M CA 1.779 57.123 55.300 0.073 0.000 1.102 47 M CB -0.339 32.317 32.600 0.093 0.000 1.336 47 M HN 0.157 nan 8.290 nan 0.000 0.404 48 A N -0.039 122.803 122.820 0.036 0.000 1.933 48 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 48 A C 2.154 179.746 177.584 0.013 0.000 1.175 48 A CA 1.650 53.701 52.037 0.023 0.000 0.628 48 A CB -0.613 18.398 19.000 0.019 0.000 0.814 48 A HN 0.476 nan 8.150 nan 0.000 0.444 49 M N -0.787 118.820 119.600 0.011 0.000 2.132 49 M HA -0.133 4.345 4.480 -0.004 0.000 0.263 49 M C 2.141 178.432 176.300 -0.014 0.000 1.065 49 M CA 1.389 56.688 55.300 -0.001 0.000 1.122 49 M CB -0.467 32.135 32.600 0.003 0.000 1.365 49 M HN 0.275 nan 8.290 nan 0.000 0.411 50 V N 0.579 120.491 119.914 -0.003 0.000 2.332 50 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 50 V C 2.603 178.652 176.094 -0.076 0.000 1.055 50 V CA 2.103 64.387 62.300 -0.027 0.000 1.038 50 V CB -1.304 30.526 31.823 0.012 0.000 0.651 50 V HN 0.544 nan 8.190 nan 0.000 0.450 51 A N -0.544 122.260 122.820 -0.027 0.000 1.972 51 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 51 A C 2.280 179.818 177.584 -0.077 0.000 1.169 51 A CA 1.830 53.863 52.037 -0.006 0.000 0.635 51 A CB -0.390 18.682 19.000 0.120 0.000 0.810 51 A HN 0.574 nan 8.150 nan 0.000 0.446 52 K N -0.638 119.726 120.400 -0.061 0.000 2.217 52 K HA 0.123 4.441 4.320 -0.004 0.000 0.202 52 K C 1.606 178.146 176.600 -0.099 0.000 1.051 52 K CA 0.892 57.142 56.287 -0.062 0.000 0.952 52 K CB -0.169 32.312 32.500 -0.032 0.000 0.736 52 K HN 0.453 nan 8.250 nan 0.000 0.453 53 L N 0.022 121.173 121.223 -0.119 0.000 2.249 53 L HA 0.038 4.376 4.340 -0.004 0.000 0.207 53 L C 2.458 179.209 176.870 -0.199 0.000 1.090 53 L CA 0.329 55.098 54.840 -0.118 0.000 0.802 53 L CB -0.451 41.557 42.059 -0.086 0.000 0.947 53 L HN 0.116 nan 8.230 nan 0.000 0.453 54 A N 1.355 123.957 122.820 -0.364 0.000 1.909 54 A HA -0.229 4.089 4.320 -0.004 0.000 0.221 54 A C -0.063 177.286 177.584 -0.393 0.000 1.223 54 A CA 2.318 53.979 52.037 -0.627 0.000 0.658 54 A CB -2.014 16.071 19.000 -1.524 0.000 0.831 54 A HN 0.265 nan 8.150 nan 0.000 0.462 55 P HA -0.173 nan 4.420 nan 0.000 0.217 55 P C 1.277 178.640 177.300 0.106 0.000 1.148 55 P CA 1.173 64.228 63.100 -0.076 0.000 0.828 55 P CB -0.195 31.462 31.700 -0.072 0.000 0.783 56 I N -1.040 119.544 120.570 0.023 0.000 2.248 56 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 56 I C 2.337 178.485 176.117 0.052 0.000 1.107 56 I CA 1.874 63.193 61.300 0.031 0.000 1.373 56 I CB -1.135 36.854 38.000 -0.019 0.000 1.055 56 I HN 0.032 nan 8.210 nan 0.000 0.418 57 G N -0.863 107.961 108.800 0.039 0.000 2.679 57 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.212 57 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.212 57 G C 0.961 175.750 174.900 -0.186 0.000 1.137 57 G CA -0.032 44.937 45.100 -0.218 0.000 0.787 57 G HN 0.461 nan 8.290 nan 0.000 0.534 58 W N 0.620 121.992 121.300 0.120 0.000 2.357 58 W HA 0.624 5.283 4.660 -0.001 0.000 0.386 58 W C 0.626 177.301 176.519 0.259 0.000 0.889 58 W CA -1.346 56.156 57.345 0.261 0.000 2.425 58 W CB 0.033 29.641 29.460 0.247 0.000 1.244 58 W HN 0.171 nan 8.180 nan 0.000 0.646 59 A N 1.390 124.389 122.820 0.299 0.000 2.366 59 A HA 0.221 4.539 4.320 -0.004 0.000 0.250 59 A C 0.616 178.317 177.584 0.195 0.000 1.099 59 A CA 0.112 52.271 52.037 0.203 0.000 0.794 59 A CB 0.429 19.492 19.000 0.105 0.000 1.056 59 A HN 0.241 nan 8.150 nan 0.000 0.499 60 K N -0.148 120.335 120.400 0.138 0.000 2.489 60 K HA 0.367 4.685 4.320 -0.004 0.000 0.278 60 K C 1.017 177.638 176.600 0.035 0.000 1.000 60 K CA 1.109 57.452 56.287 0.092 0.000 1.012 60 K CB 0.170 32.708 32.500 0.065 0.000 0.903 60 K HN 1.398 nan 8.250 nan 0.000 0.485 61 G N 1.240 110.028 108.800 -0.020 0.000 2.179 61 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.220 61 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.220 61 G C 0.522 175.369 174.900 -0.089 0.000 0.990 61 G CA 0.276 45.345 45.100 -0.052 0.000 0.646 61 G HN 0.669 nan 8.290 nan 0.000 0.517 62 T N -1.485 113.003 114.554 -0.109 0.000 3.200 62 T HA 0.442 4.789 4.350 -0.004 0.000 0.284 62 T C 1.413 175.869 174.700 -0.407 0.000 1.009 62 T CA 0.798 62.815 62.100 -0.139 0.000 0.907 62 T CB 0.599 69.457 68.868 -0.016 0.000 1.120 62 T HN 0.109 nan 8.240 nan 0.000 0.534 63 E N 2.641 122.415 120.200 -0.709 0.000 2.204 63 E HA 0.157 4.505 4.350 -0.004 0.000 0.194 63 E C 1.211 177.375 176.600 -0.726 0.000 0.989 63 E CA 0.897 56.429 56.400 -1.447 0.000 0.824 63 E CB -0.490 28.605 29.700 -1.009 0.000 0.756 63 E HN 0.719 nan 8.360 nan 0.000 0.477 64 A N 1.247 123.846 122.820 -0.368 0.000 3.253 64 A HA 0.393 4.711 4.320 -0.004 0.000 0.290 64 A C -0.368 177.143 177.584 -0.122 0.000 0.950 64 A CA -0.534 51.386 52.037 -0.194 0.000 0.986 64 A CB -0.301 18.608 19.000 -0.153 0.000 1.104 64 A HN 0.060 nan 8.150 nan 0.000 0.481 65 L N 1.070 122.229 121.223 -0.108 0.000 2.397 65 L HA 0.316 4.654 4.340 -0.004 0.000 0.271 65 L C -2.166 174.681 176.870 -0.039 0.000 1.148 65 L CA -1.759 53.040 54.840 -0.068 0.000 0.825 65 L CB 0.776 42.797 42.059 -0.064 0.000 1.117 65 L HN 0.255 nan 8.230 nan 0.000 0.456 66 P HA 0.203 nan 4.420 nan 0.000 0.275 66 P C -0.238 177.055 177.300 -0.011 0.000 1.227 66 P CA -0.102 62.987 63.100 -0.018 0.000 0.781 66 P CB 0.569 32.258 31.700 -0.018 0.000 0.906 67 N N -0.863 117.837 118.700 0.000 0.000 2.965 67 N HA -0.115 4.622 4.740 -0.004 0.000 0.232 67 N C 0.572 176.092 175.510 0.017 0.000 0.913 67 N CA 1.549 54.603 53.050 0.007 0.000 0.981 67 N CB -1.843 36.644 38.487 -0.001 0.000 1.077 67 N HN 0.657 nan 8.380 nan 0.000 0.589 68 G N 0.405 109.218 108.800 0.022 0.000 2.491 68 G HA2 0.301 4.259 3.960 -0.004 0.000 0.242 68 G HA3 0.301 4.259 3.960 -0.004 0.000 0.242 68 G C 0.554 175.507 174.900 0.088 0.000 1.266 68 G CA 0.100 45.231 45.100 0.053 0.000 0.844 68 G HN 0.149 nan 8.290 nan 0.000 0.571 69 E N 0.709 120.987 120.200 0.130 0.000 2.887 69 E HA 0.124 4.472 4.350 -0.004 0.000 0.206 69 E C -0.095 176.627 176.600 0.203 0.000 0.983 69 E CA -0.038 56.443 56.400 0.136 0.000 1.141 69 E CB 0.920 30.683 29.700 0.105 0.000 1.061 69 E HN 0.349 nan 8.360 nan 0.000 0.468 70 T N 0.926 115.641 114.554 0.268 0.000 2.829 70 T HA 0.327 4.675 4.350 -0.004 0.000 0.280 70 T C 0.156 175.014 174.700 0.263 0.000 0.999 70 T CA -0.629 61.653 62.100 0.302 0.000 0.983 70 T CB 2.005 71.147 68.868 0.457 0.000 0.968 70 T HN -0.125 nan 8.240 nan 0.000 0.446 71 K N 3.556 124.070 120.400 0.189 0.000 2.436 71 K HA 0.104 4.422 4.320 -0.004 0.000 0.275 71 K C -1.360 175.373 176.600 0.222 0.000 0.999 71 K CA -1.515 54.875 56.287 0.173 0.000 0.980 71 K CB 0.483 33.064 32.500 0.135 0.000 0.919 71 K HN 0.289 nan 8.250 nan 0.000 0.484 72 P HA -0.179 nan 4.420 nan 0.000 0.219 72 P C 0.215 177.664 177.300 0.247 0.000 1.146 72 P CA 1.358 64.626 63.100 0.279 0.000 0.808 72 P CB 0.287 32.075 31.700 0.146 0.000 0.779 73 E N 0.096 120.395 120.200 0.165 0.000 2.204 73 E HA -0.077 4.271 4.350 -0.004 0.000 0.194 73 E C 2.210 178.848 176.600 0.063 0.000 0.989 73 E CA 1.231 57.721 56.400 0.151 0.000 0.824 73 E CB -1.029 28.772 29.700 0.168 0.000 0.756 73 E HN 0.216 nan 8.360 nan 0.000 0.477 74 A N -0.114 122.594 122.820 -0.187 0.000 1.972 74 A HA -0.141 4.176 4.320 -0.004 0.000 0.219 74 A C 1.661 178.716 177.584 -0.881 0.000 1.169 74 A CA 1.097 52.516 52.037 -1.031 0.000 0.635 74 A CB -0.586 17.307 19.000 -1.846 0.000 0.810 74 A HN 0.274 nan 8.150 nan 0.000 0.446 75 F N -1.181 118.643 119.950 -0.210 0.000 2.569 75 F HA 0.260 4.785 4.527 -0.004 0.000 0.295 75 F C 2.096 177.880 175.800 -0.025 0.000 1.115 75 F CA 0.619 58.572 58.000 -0.078 0.000 1.450 75 F CB 0.091 39.079 39.000 -0.020 0.000 1.107 75 F HN 0.319 nan 8.300 nan 0.000 0.563 76 G N -0.661 108.221 108.800 0.136 0.000 2.474 76 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.182 76 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.182 76 G C 1.423 176.368 174.900 0.076 0.000 1.702 76 G CA 0.471 45.635 45.100 0.107 0.000 0.708 76 G HN 0.159 nan 8.290 nan 0.000 0.753 77 S N 0.509 116.257 115.700 0.080 0.000 2.383 77 S HA -0.016 4.452 4.470 -0.004 0.000 0.229 77 S C 1.479 176.132 174.600 0.088 0.000 1.030 77 S CA 1.558 59.802 58.200 0.073 0.000 1.002 77 S CB -0.157 63.081 63.200 0.063 0.000 0.829 77 S HN 0.309 nan 8.310 nan 0.000 0.467 78 K N 0.829 121.304 120.400 0.124 0.000 2.618 78 K HA 0.335 4.652 4.320 -0.004 0.000 0.207 78 K C 1.280 177.940 176.600 0.100 0.000 1.058 78 K CA 0.252 56.653 56.287 0.191 0.000 1.086 78 K CB 0.537 33.269 32.500 0.388 0.000 0.827 78 K HN 0.340 nan 8.250 nan 0.000 0.481 79 S N 1.494 117.209 115.700 0.024 0.000 2.370 79 S HA -0.202 4.265 4.470 -0.004 0.000 0.226 79 S C 2.072 176.685 174.600 0.022 0.000 1.033 79 S CA 1.661 59.849 58.200 -0.021 0.000 1.011 79 S CB 0.029 63.241 63.200 0.019 0.000 0.852 79 S HN 0.466 nan 8.310 nan 0.000 0.457 80 A N 1.014 123.857 122.820 0.040 0.000 1.877 80 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 80 A C 1.952 179.551 177.584 0.025 0.000 1.186 80 A CA 1.982 54.039 52.037 0.034 0.000 0.620 80 A CB -0.996 18.024 19.000 0.033 0.000 0.822 80 A HN 0.597 nan 8.150 nan 0.000 0.443 81 E N -0.970 119.269 120.200 0.065 0.000 2.085 81 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 81 E C 1.635 178.241 176.600 0.010 0.000 0.994 81 E CA 1.395 57.855 56.400 0.101 0.000 0.801 81 E CB -0.444 29.418 29.700 0.270 0.000 0.743 81 E HN 0.657 nan 8.360 nan 0.000 0.453 82 F N 0.661 120.382 119.950 -0.383 0.000 2.084 82 F HA -0.087 4.437 4.527 -0.005 0.000 0.296 82 F C 1.787 177.313 175.800 -0.456 0.000 1.111 82 F CA 1.264 58.780 58.000 -0.807 0.000 1.224 82 F CB -0.223 38.071 39.000 -1.176 0.000 0.991 82 F HN -0.057 nan 8.300 nan 0.000 0.471 83 L N -0.078 121.072 121.223 -0.122 0.000 2.191 83 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 83 L C 2.382 179.188 176.870 -0.107 0.000 1.103 83 L CA 1.454 56.258 54.840 -0.060 0.000 0.769 83 L CB -0.729 41.350 42.059 0.034 0.000 0.908 83 L HN 0.273 nan 8.230 nan 0.000 0.438 84 E N 0.214 120.337 120.200 -0.128 0.000 2.106 84 E HA -0.155 4.193 4.350 -0.004 0.000 0.192 84 E C 2.204 178.697 176.600 -0.178 0.000 0.984 84 E CA 0.888 57.224 56.400 -0.107 0.000 0.806 84 E CB -0.056 29.602 29.700 -0.069 0.000 0.750 84 E HN 0.505 nan 8.360 nan 0.000 0.458 85 G N 0.302 108.904 108.800 -0.329 0.000 2.422 85 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 85 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 85 G C 1.069 175.684 174.900 -0.475 0.000 1.146 85 G CA 0.635 45.455 45.100 -0.466 0.000 0.769 85 G HN 0.357 nan 8.290 nan 0.000 0.547 86 W N 0.475 121.541 121.300 -0.389 0.000 2.363 86 W HA 0.060 4.719 4.660 -0.001 0.000 0.296 86 W C 2.673 179.069 176.519 -0.205 0.000 1.212 86 W CA 0.697 57.845 57.345 -0.329 0.000 1.260 86 W CB 0.038 29.272 29.460 -0.377 0.000 1.131 86 W HN 0.044 nan 8.180 nan 0.000 0.530 87 K N 0.731 121.150 120.400 0.032 0.000 2.002 87 K HA -0.116 4.202 4.320 -0.004 0.000 0.209 87 K C 2.175 178.756 176.600 -0.031 0.000 1.048 87 K CA 1.894 58.180 56.287 -0.002 0.000 0.930 87 K CB -1.115 31.371 32.500 -0.024 0.000 0.714 87 K HN 0.041 nan 8.250 nan 0.000 0.438 88 A N 0.540 123.314 122.820 -0.075 0.000 1.908 88 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 88 A C 2.146 179.678 177.584 -0.088 0.000 1.181 88 A CA 1.642 53.626 52.037 -0.088 0.000 0.627 88 A CB -0.763 18.166 19.000 -0.118 0.000 0.818 88 A HN 0.290 nan 8.150 nan 0.000 0.445 89 L N -0.127 121.033 121.223 -0.105 0.000 1.989 89 L HA -0.155 4.183 4.340 -0.004 0.000 0.211 89 L C 2.738 179.587 176.870 -0.035 0.000 1.071 89 L CA 2.423 57.208 54.840 -0.091 0.000 0.749 89 L CB -0.861 41.165 42.059 -0.056 0.000 0.890 89 L HN 0.369 nan 8.230 nan 0.000 0.431 90 A N -1.195 121.627 122.820 0.003 0.000 1.883 90 A HA -0.277 4.040 4.320 -0.004 0.000 0.217 90 A C 2.378 179.959 177.584 -0.005 0.000 1.186 90 A CA 2.863 54.906 52.037 0.009 0.000 0.624 90 A CB -1.489 17.520 19.000 0.015 0.000 0.822 90 A HN 0.653 nan 8.150 nan 0.000 0.444 91 T N -2.604 111.941 114.554 -0.014 0.000 2.904 91 T HA -0.087 4.260 4.350 -0.004 0.000 0.267 91 T C 1.524 176.215 174.700 -0.015 0.000 1.059 91 T CA 1.361 63.453 62.100 -0.013 0.000 1.137 91 T CB -0.271 68.588 68.868 -0.015 0.000 0.879 91 T HN 0.426 nan 8.240 nan 0.000 0.467 92 E N 1.632 121.814 120.200 -0.030 0.000 2.106 92 E HA -0.012 4.335 4.350 -0.004 0.000 0.192 92 E C 2.526 179.120 176.600 -0.010 0.000 0.984 92 E CA 1.053 57.435 56.400 -0.030 0.000 0.806 92 E CB -0.491 29.172 29.700 -0.062 0.000 0.750 92 E HN 0.555 nan 8.360 nan 0.000 0.458 93 S N 0.255 115.948 115.700 -0.010 0.000 2.414 93 S HA -0.048 4.420 4.470 -0.004 0.000 0.227 93 S C 2.027 176.646 174.600 0.031 0.000 1.022 93 S CA 1.040 59.251 58.200 0.018 0.000 0.958 93 S CB -0.075 63.134 63.200 0.016 0.000 0.797 93 S HN 0.266 nan 8.310 nan 0.000 0.493 94 T N 2.207 116.772 114.554 0.018 0.000 2.821 94 T HA -0.009 4.338 4.350 -0.004 0.000 0.267 94 T C 1.730 176.443 174.700 0.022 0.000 1.046 94 T CA 0.996 63.108 62.100 0.019 0.000 1.139 94 T CB -0.098 68.776 68.868 0.011 0.000 0.871 94 T HN 0.358 nan 8.240 nan 0.000 0.454 95 K N 0.483 120.895 120.400 0.020 0.000 2.155 95 K HA 0.061 4.379 4.320 -0.004 0.000 0.203 95 K C 2.140 178.763 176.600 0.039 0.000 1.052 95 K CA 0.606 56.907 56.287 0.024 0.000 0.948 95 K CB -0.289 32.221 32.500 0.017 0.000 0.728 95 K HN 0.148 nan 8.250 nan 0.000 0.448 96 L N 1.098 122.353 121.223 0.053 0.000 2.131 96 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 96 L C 2.133 179.045 176.870 0.070 0.000 1.092 96 L CA 1.562 56.452 54.840 0.082 0.000 0.759 96 L CB -0.449 41.686 42.059 0.126 0.000 0.903 96 L HN 0.092 nan 8.230 nan 0.000 0.435 97 A N -0.661 122.192 122.820 0.054 0.000 1.873 97 A HA -0.052 4.266 4.320 -0.004 0.000 0.215 97 A C 2.456 180.057 177.584 0.029 0.000 1.186 97 A CA 1.616 53.677 52.037 0.040 0.000 0.616 97 A CB -1.133 17.886 19.000 0.032 0.000 0.823 97 A HN 0.527 nan 8.150 nan 0.000 0.442 98 A N 0.026 122.863 122.820 0.028 0.000 1.877 98 A HA 0.122 4.440 4.320 -0.004 0.000 0.216 98 A C 2.539 180.138 177.584 0.026 0.000 1.186 98 A CA 2.313 54.364 52.037 0.022 0.000 0.620 98 A CB -1.182 17.830 19.000 0.020 0.000 0.822 98 A HN 1.131 nan 8.150 nan 0.000 0.443 99 A N -0.137 122.705 122.820 0.036 0.000 1.940 99 A HA 0.077 4.395 4.320 -0.004 0.000 0.219 99 A C 2.509 180.116 177.584 0.039 0.000 1.176 99 A CA 2.352 54.415 52.037 0.043 0.000 0.631 99 A CB -1.087 17.949 19.000 0.060 0.000 0.814 99 A HN 1.166 nan 8.150 nan 0.000 0.446 100 A N -0.271 122.570 122.820 0.035 0.000 1.908 100 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 100 A C 2.103 179.686 177.584 -0.002 0.000 1.181 100 A CA 2.077 54.121 52.037 0.013 0.000 0.627 100 A CB -0.453 18.550 19.000 0.006 0.000 0.818 100 A HN 0.547 nan 8.150 nan 0.000 0.445 101 K N -0.550 119.852 120.400 0.004 0.000 2.211 101 K HA 0.069 4.387 4.320 -0.004 0.000 0.203 101 K C 2.067 178.669 176.600 0.004 0.000 1.050 101 K CA 0.938 57.225 56.287 0.000 0.000 0.945 101 K CB -0.204 32.299 32.500 0.004 0.000 0.732 101 K HN 0.463 nan 8.250 nan 0.000 0.451 102 A N 0.702 123.529 122.820 0.012 0.000 2.021 102 A HA 0.258 4.576 4.320 -0.004 0.000 0.216 102 A C 0.901 178.497 177.584 0.019 0.000 1.163 102 A CA 1.133 53.179 52.037 0.016 0.000 0.676 102 A CB -0.010 19.003 19.000 0.022 0.000 0.818 102 A HN 0.357 nan 8.150 nan 0.000 0.453 103 G N -2.622 106.191 108.800 0.021 0.000 2.339 103 G HA2 0.202 4.160 3.960 -0.004 0.000 0.381 103 G HA3 0.202 4.160 3.960 -0.004 0.000 0.381 103 G C -2.436 172.502 174.900 0.064 0.000 1.400 103 G CA -0.172 44.945 45.100 0.029 0.000 1.002 103 G HN -0.112 nan 8.290 nan 0.000 0.633 104 P HA -0.015 nan 4.420 nan 0.000 0.215 104 P C 0.952 178.403 177.300 0.252 0.000 1.153 104 P CA 1.562 64.803 63.100 0.235 0.000 0.853 104 P CB 0.158 32.040 31.700 0.304 0.000 0.788 105 D N -0.580 119.902 120.400 0.136 0.000 2.183 105 D HA -0.026 4.612 4.640 -0.004 0.000 0.203 105 D C 2.017 178.364 176.300 0.079 0.000 0.969 105 D CA 1.174 55.226 54.000 0.087 0.000 0.842 105 D CB -0.405 40.427 40.800 0.055 0.000 0.957 105 D HN 0.090 nan 8.370 nan 0.000 0.484 106 A N 0.598 123.466 122.820 0.081 0.000 1.930 106 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 106 A C 2.123 179.762 177.584 0.091 0.000 1.176 106 A CA 0.600 52.677 52.037 0.068 0.000 0.632 106 A CB -0.480 18.552 19.000 0.053 0.000 0.819 106 A HN 0.231 nan 8.150 nan 0.000 0.445 107 L N -0.135 121.164 121.223 0.126 0.000 2.056 107 L HA -0.082 4.255 4.340 -0.004 0.000 0.207 107 L C 2.163 179.145 176.870 0.187 0.000 1.078 107 L CA 2.080 57.016 54.840 0.160 0.000 0.749 107 L CB -0.420 41.734 42.059 0.159 0.000 0.901 107 L HN 0.274 nan 8.230 nan 0.000 0.433 108 K N -0.288 120.225 120.400 0.188 0.000 2.032 108 K HA -0.145 4.172 4.320 -0.004 0.000 0.209 108 K C 2.085 178.721 176.600 0.060 0.000 1.048 108 K CA 1.507 57.837 56.287 0.073 0.000 0.927 108 K CB -0.460 32.011 32.500 -0.048 0.000 0.712 108 K HN 0.500 nan 8.250 nan 0.000 0.441 109 A N 1.048 123.902 122.820 0.057 0.000 1.933 109 A HA -0.212 4.106 4.320 -0.004 0.000 0.218 109 A C 2.095 179.716 177.584 0.063 0.000 1.175 109 A CA 1.534 53.599 52.037 0.047 0.000 0.628 109 A CB -0.353 18.668 19.000 0.035 0.000 0.814 109 A HN 0.228 nan 8.150 nan 0.000 0.444 110 Q N -0.349 119.501 119.800 0.082 0.000 2.245 110 Q HA 0.195 4.533 4.340 -0.004 0.000 0.201 110 Q C 1.907 177.987 176.000 0.134 0.000 0.955 110 Q CA 1.472 57.326 55.803 0.086 0.000 0.870 110 Q CB -0.574 28.213 28.738 0.083 0.000 0.945 110 Q HN 0.518 nan 8.270 nan 0.000 0.461 111 A N 0.302 123.233 122.820 0.186 0.000 1.933 111 A HA -0.037 4.281 4.320 -0.004 0.000 0.218 111 A C 2.252 180.024 177.584 0.312 0.000 1.175 111 A CA 1.757 53.989 52.037 0.324 0.000 0.628 111 A CB -1.034 18.109 19.000 0.238 0.000 0.814 111 A HN 0.481 nan 8.150 nan 0.000 0.444 112 A N -0.147 122.773 122.820 0.167 0.000 1.898 112 A HA 0.192 4.510 4.320 -0.004 0.000 0.216 112 A C 2.501 180.132 177.584 0.080 0.000 1.181 112 A CA 1.969 54.075 52.037 0.115 0.000 0.620 112 A CB -0.997 18.037 19.000 0.058 0.000 0.819 112 A HN 1.045 nan 8.150 nan 0.000 0.442 113 A N -1.034 121.820 122.820 0.056 0.000 1.933 113 A HA -0.084 4.234 4.320 -0.004 0.000 0.218 113 A C 2.298 179.865 177.584 -0.028 0.000 1.175 113 A CA 2.326 54.371 52.037 0.013 0.000 0.628 113 A CB -1.117 17.890 19.000 0.012 0.000 0.814 113 A HN 0.431 nan 8.150 nan 0.000 0.444 114 T N -0.509 114.034 114.554 -0.018 0.000 2.851 114 T HA 0.038 4.386 4.350 -0.004 0.000 0.262 114 T C 1.972 176.490 174.700 -0.303 0.000 1.043 114 T CA 1.157 63.163 62.100 -0.156 0.000 1.140 114 T CB -0.560 68.228 68.868 -0.134 0.000 0.872 114 T HN 0.559 nan 8.240 nan 0.000 0.446 115 G N 1.466 110.150 108.800 -0.193 0.000 2.470 115 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.220 115 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.220 115 G C 1.437 176.248 174.900 -0.149 0.000 1.121 115 G CA 1.024 46.015 45.100 -0.181 0.000 0.766 115 G HN 0.512 nan 8.290 nan 0.000 0.553 116 K N 0.043 120.374 120.400 -0.115 0.000 2.217 116 K HA 0.089 4.407 4.320 -0.004 0.000 0.202 116 K C 2.210 178.708 176.600 -0.169 0.000 1.051 116 K CA 0.701 56.924 56.287 -0.107 0.000 0.952 116 K CB -0.053 32.406 32.500 -0.068 0.000 0.736 116 K HN 0.152 nan 8.250 nan 0.000 0.453 117 V N 0.722 120.503 119.914 -0.222 0.000 2.488 117 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 117 V C 2.313 178.186 176.094 -0.368 0.000 1.046 117 V CA 1.365 63.504 62.300 -0.269 0.000 1.053 117 V CB -0.247 31.413 31.823 -0.270 0.000 0.679 117 V HN 0.529 nan 8.190 nan 0.000 0.458 118 C N -0.169 118.874 119.300 -0.429 0.000 2.432 118 C HA -0.138 4.320 4.460 -0.004 0.000 0.277 118 C C 2.735 177.350 174.990 -0.625 0.000 1.249 118 C CA 1.084 59.745 59.018 -0.594 0.000 1.725 118 C CB -0.829 26.573 27.740 -0.562 0.000 2.028 118 C HN 0.538 nan 8.230 nan 0.000 0.477 119 K N 1.597 121.787 120.400 -0.350 0.000 2.032 119 K HA -0.121 4.197 4.320 -0.004 0.000 0.209 119 K C 2.095 178.603 176.600 -0.153 0.000 1.048 119 K CA 1.861 58.030 56.287 -0.197 0.000 0.927 119 K CB -0.461 31.985 32.500 -0.090 0.000 0.712 119 K HN 0.409 nan 8.250 nan 0.000 0.441 120 A N -0.123 122.601 122.820 -0.161 0.000 1.930 120 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 120 A C 2.492 180.014 177.584 -0.103 0.000 1.175 120 A CA 1.663 53.627 52.037 -0.122 0.000 0.627 120 A CB -1.202 17.724 19.000 -0.124 0.000 0.815 120 A HN 0.607 nan 8.150 nan 0.000 0.443 121 C N -0.712 118.492 119.300 -0.160 0.000 2.446 121 C HA -0.069 4.389 4.460 -0.004 0.000 0.277 121 C C 2.546 177.616 174.990 0.134 0.000 1.275 121 C CA 1.286 60.267 59.018 -0.060 0.000 1.727 121 C CB -1.556 25.987 27.740 -0.328 0.000 2.010 121 C HN 0.751 nan 8.230 nan 0.000 0.486 122 H N 0.084 119.138 119.070 -0.027 0.000 2.290 122 H HA -0.148 4.406 4.556 -0.004 0.000 0.298 122 H C 2.264 177.596 175.328 0.006 0.000 1.087 122 H CA 1.878 57.938 56.048 0.020 0.000 1.291 122 H CB -0.155 29.620 29.762 0.022 0.000 1.369 122 H HN 0.595 nan 8.280 nan 0.000 0.492 123 E N 0.635 120.884 120.200 0.082 0.000 2.085 123 E HA -0.188 4.159 4.350 -0.004 0.000 0.194 123 E C 2.154 178.712 176.600 -0.070 0.000 0.994 123 E CA 1.448 57.848 56.400 0.001 0.000 0.801 123 E CB 0.061 29.743 29.700 -0.029 0.000 0.743 123 E HN 0.603 nan 8.360 nan 0.000 0.453 124 E N -0.554 119.552 120.200 -0.157 0.000 2.051 124 E HA -0.085 4.263 4.350 -0.004 0.000 0.189 124 E C 1.532 177.886 176.600 -0.410 0.000 0.979 124 E CA 0.856 56.996 56.400 -0.433 0.000 0.803 124 E CB 0.032 29.172 29.700 -0.933 0.000 0.761 124 E HN 0.288 nan 8.360 nan 0.000 0.451 125 F N 0.291 120.254 119.950 0.022 0.000 2.706 125 F HA 0.246 4.772 4.527 -0.003 0.000 0.308 125 F C 1.015 176.839 175.800 0.041 0.000 1.095 125 F CA -0.319 57.683 58.000 0.003 0.000 1.244 125 F CB 0.817 39.818 39.000 0.002 0.000 1.063 125 F HN -0.279 nan 8.300 nan 0.000 0.582 126 K N 1.624 122.148 120.400 0.208 0.000 2.123 126 K HA 0.340 4.658 4.320 -0.004 0.000 0.259 126 K C -0.423 176.232 176.600 0.091 0.000 0.960 126 K CA -0.430 55.946 56.287 0.148 0.000 0.872 126 K CB 1.098 33.640 32.500 0.070 0.000 1.079 126 K HN 0.096 nan 8.250 nan 0.000 0.440 127 Q N 2.022 121.874 119.800 0.086 0.000 2.235 127 Q HA 0.115 4.453 4.340 -0.004 0.000 0.250 127 Q C -0.678 175.347 176.000 0.041 0.000 0.909 127 Q CA -0.673 55.167 55.803 0.061 0.000 0.910 127 Q CB 1.143 29.923 28.738 0.069 0.000 1.223 127 Q HN 0.581 nan 8.270 nan 0.000 0.432 128 D N 0.000 120.420 120.400 0.033 0.000 6.856 128 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 128 D CA 0.000 54.016 54.000 0.026 0.000 0.868 128 D CB 0.000 40.814 40.800 0.023 0.000 0.688 128 D HN 0.000 nan 8.370 nan 0.000 0.683