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 2fs2_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLSHKAWQNA HAXYENDACA KALGIDIISX DEGFAVVTXT VTAQXLNGHQ DATA SEQUENCE SCHGGQLFSL ADTAFAYACN SQGLAAVASA CTIDFLRPGF AGDTLTATAQ DATA SEQUENCE VRHQGKQTGV YDIEIVNQQQ KTVALFRGKS HRIGGTIT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.681 174.600 0.136 0.000 1.055 0 S CA 0.000 58.267 58.200 0.113 0.000 1.107 0 S CB 0.000 63.237 63.200 0.062 0.000 0.593 1 L N 2.275 123.556 121.223 0.097 0.000 2.141 1 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 1 L C 2.949 179.883 176.870 0.107 0.000 1.094 1 L CA 1.744 56.635 54.840 0.085 0.000 0.763 1 L CB -0.418 41.674 42.059 0.056 0.000 0.908 1 L HN 0.686 nan 8.230 nan 0.000 0.437 2 S N -0.942 114.841 115.700 0.138 0.000 2.387 2 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 2 S C 2.037 176.805 174.600 0.280 0.000 1.026 2 S CA 1.099 59.408 58.200 0.182 0.000 0.972 2 S CB -0.220 63.102 63.200 0.203 0.000 0.814 2 S HN 0.569 nan 8.310 nan 0.000 0.477 3 H N 0.923 120.098 119.070 0.176 0.000 2.421 3 H HA 0.120 4.676 4.556 -0.000 0.000 0.298 3 H C 2.028 177.456 175.328 0.166 0.000 1.087 3 H CA 1.850 58.009 56.048 0.184 0.000 1.330 3 H CB 0.022 29.848 29.762 0.107 0.000 1.388 3 H HN 0.366 nan 8.280 nan 0.000 0.526 4 K N -0.438 120.032 120.400 0.116 0.000 2.116 4 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 4 K C 2.380 178.983 176.600 0.005 0.000 1.052 4 K CA 0.704 57.015 56.287 0.040 0.000 0.952 4 K CB 0.033 32.574 32.500 0.069 0.000 0.729 4 K HN 0.311 nan 8.250 nan 0.000 0.446 5 A N 0.602 123.435 122.820 0.022 0.000 1.902 5 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 5 A C 1.793 179.319 177.584 -0.097 0.000 1.181 5 A CA 1.191 53.200 52.037 -0.047 0.000 0.623 5 A CB -0.829 18.132 19.000 -0.066 0.000 0.818 5 A HN 0.450 nan 8.150 nan 0.000 0.443 6 W N 0.033 121.240 121.300 -0.154 0.000 2.436 6 W HA -0.082 4.578 4.660 -0.000 0.000 0.284 6 W C 2.687 178.986 176.519 -0.367 0.000 1.225 6 W CA 1.187 58.354 57.345 -0.297 0.000 1.271 6 W CB -0.042 29.243 29.460 -0.291 0.000 1.114 6 W HN 0.432 nan 8.180 nan 0.000 0.559 7 Q N 0.052 119.841 119.800 -0.018 0.000 2.061 7 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 7 Q C 1.892 177.914 176.000 0.036 0.000 0.984 7 Q CA 1.402 57.210 55.803 0.008 0.000 0.846 7 Q CB -0.615 28.096 28.738 -0.046 0.000 0.902 7 Q HN 0.332 nan 8.270 nan 0.000 0.421 8 N N 0.780 119.476 118.700 -0.006 0.000 2.069 8 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 8 N C 1.738 177.253 175.510 0.009 0.000 1.031 8 N CA 1.503 54.545 53.050 -0.014 0.000 0.852 8 N CB -0.360 38.095 38.487 -0.053 0.000 1.018 8 N HN 0.247 nan 8.380 nan 0.000 0.423 9 A N 0.852 123.673 122.820 0.003 0.000 1.898 9 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 9 A C 1.862 179.586 177.584 0.234 0.000 1.181 9 A CA 1.342 53.459 52.037 0.135 0.000 0.620 9 A CB -0.958 18.030 19.000 -0.019 0.000 0.819 9 A HN 0.448 nan 8.150 nan 0.000 0.442 10 H N -0.096 119.120 119.070 0.243 0.000 2.353 10 H HA 0.159 4.715 4.556 -0.000 0.000 0.300 10 H C 1.691 177.137 175.328 0.197 0.000 1.090 10 H CA 0.119 56.305 56.048 0.229 0.000 1.327 10 H CB -0.103 29.759 29.762 0.167 0.000 1.383 10 H HN 0.607 nan 8.280 nan 0.000 0.508 14 E N 1.732 122.057 120.200 0.208 0.000 2.209 14 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 14 E C 0.646 177.236 176.600 -0.017 0.000 0.993 14 E CA 1.726 58.176 56.400 0.083 0.000 0.819 14 E CB -0.397 29.371 29.700 0.114 0.000 0.745 14 E HN 0.755 nan 8.360 nan 0.000 0.477 15 N N 0.223 118.915 118.700 -0.013 0.000 2.467 15 N HA -0.002 4.738 4.740 -0.000 0.000 0.278 15 N C -0.711 174.763 175.510 -0.060 0.000 1.306 15 N CA -0.134 52.891 53.050 -0.042 0.000 0.905 15 N CB 0.554 39.029 38.487 -0.020 0.000 1.236 15 N HN -0.183 nan 8.380 nan 0.000 0.509 16 D N 1.259 121.594 120.400 -0.108 0.000 2.485 16 D HA 0.318 4.958 4.640 -0.000 0.000 0.221 16 D C 0.849 177.072 176.300 -0.128 0.000 1.112 16 D CA -0.382 53.567 54.000 -0.085 0.000 0.911 16 D CB 1.408 42.192 40.800 -0.026 0.000 1.019 16 D HN 0.348 nan 8.370 nan 0.000 0.516 17 A N 2.800 125.573 122.820 -0.079 0.000 1.968 17 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 17 A C 2.420 179.978 177.584 -0.043 0.000 1.169 17 A CA 0.857 52.852 52.037 -0.070 0.000 0.638 17 A CB -0.580 18.393 19.000 -0.045 0.000 0.812 17 A HN 0.702 nan 8.150 nan 0.000 0.446 18 C N -0.297 118.993 119.300 -0.018 0.000 2.413 18 C HA 0.015 4.475 4.460 -0.000 0.000 0.276 18 C C 3.032 178.029 174.990 0.011 0.000 1.236 18 C CA 1.447 60.469 59.018 0.007 0.000 1.735 18 C CB -1.342 26.415 27.740 0.029 0.000 2.031 18 C HN 0.674 nan 8.230 nan 0.000 0.474 19 A N 1.007 123.832 122.820 0.009 0.000 1.858 19 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 19 A C 2.251 179.839 177.584 0.006 0.000 1.190 19 A CA 1.993 54.051 52.037 0.035 0.000 0.617 19 A CB -0.684 18.373 19.000 0.095 0.000 0.827 19 A HN 0.789 nan 8.150 nan 0.000 0.443 20 K N -0.156 120.186 120.400 -0.097 0.000 2.057 20 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 20 K C 2.261 178.851 176.600 -0.017 0.000 1.049 20 K CA 1.171 57.411 56.287 -0.079 0.000 0.931 20 K CB -0.379 32.023 32.500 -0.163 0.000 0.714 20 K HN 0.431 nan 8.250 nan 0.000 0.440 21 A N 1.415 124.225 122.820 -0.016 0.000 1.933 21 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 21 A C 1.985 179.579 177.584 0.017 0.000 1.175 21 A CA 1.222 53.260 52.037 0.002 0.000 0.628 21 A CB -0.462 18.540 19.000 0.003 0.000 0.814 21 A HN 0.183 nan 8.150 nan 0.000 0.444 22 L N -0.983 120.255 121.223 0.024 0.000 2.591 22 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 22 L C 1.521 178.413 176.870 0.037 0.000 1.133 22 L CA 0.480 55.340 54.840 0.034 0.000 0.880 22 L CB -0.127 41.956 42.059 0.039 0.000 1.033 22 L HN 0.557 nan 8.230 nan 0.000 0.450 23 G N 1.037 109.862 108.800 0.042 0.000 2.198 23 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 23 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 23 G C 0.229 175.167 174.900 0.063 0.000 1.025 23 G CA -0.165 44.967 45.100 0.053 0.000 0.769 23 G HN 0.316 nan 8.290 nan 0.000 0.507 24 I N 0.941 121.558 120.570 0.077 0.000 2.471 24 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 24 I C -0.088 176.091 176.117 0.103 0.000 1.079 24 I CA -0.122 61.215 61.300 0.062 0.000 1.398 24 I CB 0.593 38.617 38.000 0.040 0.000 1.403 24 I HN 0.025 nan 8.210 nan 0.000 0.530 25 D N 7.033 127.429 120.400 -0.005 0.000 2.248 25 D HA 0.497 5.137 4.640 -0.000 0.000 0.246 25 D C -0.305 175.868 176.300 -0.213 0.000 1.027 25 D CA -0.331 53.614 54.000 -0.091 0.000 0.853 25 D CB 2.634 43.410 40.800 -0.041 0.000 1.243 25 D HN 0.229 nan 8.370 nan 0.000 0.462 26 I N 1.984 122.343 120.570 -0.351 0.000 2.353 26 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 26 I C 1.516 177.586 176.117 -0.079 0.000 0.992 26 I CA -0.331 60.770 61.300 -0.333 0.000 1.268 26 I CB 1.225 38.916 38.000 -0.515 0.000 1.387 26 I HN 0.406 nan 8.210 nan 0.000 0.478 27 I N 1.132 121.664 120.570 -0.064 0.000 4.323 27 I HA 0.399 4.569 4.170 -0.000 0.000 0.328 27 I C 0.537 176.767 176.117 0.188 0.000 1.310 27 I CA 0.085 61.450 61.300 0.109 0.000 1.186 27 I CB 0.748 38.774 38.000 0.044 0.000 1.130 27 I HN 0.523 nan 8.210 nan 0.000 0.411 31 E N 0.098 120.348 120.200 0.083 0.000 2.366 31 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 31 E C 0.707 177.387 176.600 0.132 0.000 1.015 31 E CA 0.875 57.322 56.400 0.079 0.000 0.906 31 E CB 0.039 29.772 29.700 0.055 0.000 0.979 31 E HN 0.679 nan 8.360 nan 0.000 0.443 32 G N 3.960 112.865 108.800 0.176 0.000 2.160 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 32 G C -0.462 174.650 174.900 0.354 0.000 1.008 32 G CA 0.381 45.653 45.100 0.286 0.000 0.724 32 G HN 0.512 nan 8.290 nan 0.000 0.514 33 F N -0.091 119.903 119.950 0.074 0.000 2.622 33 F HA 0.678 5.205 4.527 0.000 0.000 0.318 33 F C -0.626 175.147 175.800 -0.044 0.000 1.135 33 F CA -0.065 57.953 58.000 0.030 0.000 1.015 33 F CB 1.443 40.442 39.000 -0.001 0.000 1.275 33 F HN 0.855 nan 8.300 nan 0.000 0.457 34 A N 4.191 126.542 122.820 -0.783 0.000 2.574 34 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 34 A C -2.283 174.847 177.584 -0.756 0.000 1.062 34 A CA -0.729 50.923 52.037 -0.643 0.000 0.686 34 A CB 1.810 20.622 19.000 -0.314 0.000 1.285 34 A HN 0.805 nan 8.150 nan 0.000 0.403 35 V N 1.792 121.371 119.914 -0.558 0.000 2.577 35 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 35 V C -0.233 175.686 176.094 -0.291 0.000 1.042 35 V CA -0.350 61.720 62.300 -0.383 0.000 0.872 35 V CB 1.459 33.131 31.823 -0.251 0.000 0.998 35 V HN 1.492 nan 8.190 nan 0.000 0.423 36 V N 1.601 121.372 119.914 -0.238 0.000 3.160 36 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 36 V C -0.544 175.468 176.094 -0.136 0.000 1.181 36 V CA -0.417 61.753 62.300 -0.216 0.000 1.047 36 V CB 2.139 33.805 31.823 -0.262 0.000 1.068 36 V HN 0.794 nan 8.190 nan 0.000 0.441 40 V N 4.256 124.188 119.914 0.030 0.000 2.415 40 V HA 0.389 4.509 4.120 -0.000 0.000 0.267 40 V C 1.259 177.377 176.094 0.040 0.000 1.042 40 V CA -0.144 62.176 62.300 0.033 0.000 1.000 40 V CB 0.455 32.296 31.823 0.030 0.000 1.015 40 V HN 1.070 nan 8.190 nan 0.000 0.478 41 T N 2.496 117.073 114.554 0.037 0.000 2.902 41 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 41 T C 1.330 176.052 174.700 0.037 0.000 0.992 41 T CA -0.075 62.047 62.100 0.036 0.000 1.015 41 T CB 1.800 70.688 68.868 0.033 0.000 1.044 41 T HN 0.618 nan 8.240 nan 0.000 0.520 42 A N 0.789 123.629 122.820 0.034 0.000 1.933 42 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 42 A C 1.416 179.019 177.584 0.032 0.000 1.175 42 A CA 1.005 53.060 52.037 0.031 0.000 0.628 42 A CB -1.005 18.010 19.000 0.025 0.000 0.814 42 A HN 0.897 nan 8.150 nan 0.000 0.444 46 N N 0.593 118.911 118.700 -0.637 0.000 2.452 46 N HA 0.254 4.994 4.740 -0.000 0.000 0.296 46 N C 1.085 176.341 175.510 -0.424 0.000 1.304 46 N CA 0.092 52.769 53.050 -0.622 0.000 0.956 46 N CB 0.147 38.167 38.487 -0.779 0.000 1.106 46 N HN 0.640 nan 8.380 nan 0.000 0.555 47 G N -2.594 105.846 108.800 -0.600 0.000 2.776 47 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 47 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 47 G C 0.279 174.907 174.900 -0.453 0.000 1.145 47 G CA 0.400 45.201 45.100 -0.499 0.000 0.791 47 G HN 0.736 nan 8.290 nan 0.000 0.530 48 H N -0.869 118.189 119.070 -0.020 0.000 2.672 48 H HA 0.213 4.769 4.556 -0.000 0.000 0.277 48 H C 0.643 176.014 175.328 0.072 0.000 1.074 48 H CA 0.187 56.247 56.048 0.021 0.000 1.173 48 H CB 0.291 30.065 29.762 0.019 0.000 1.558 48 H HN 0.417 nan 8.280 nan 0.000 0.539 49 Q N 0.464 120.280 119.800 0.026 0.000 2.502 49 Q HA -0.136 4.204 4.340 -0.000 0.000 0.273 49 Q C -0.367 175.733 176.000 0.167 0.000 1.127 49 Q CA 0.764 56.608 55.803 0.068 0.000 0.952 49 Q CB -1.587 27.200 28.738 0.081 0.000 1.333 49 Q HN 0.228 nan 8.270 nan 0.000 0.494 50 S N -1.003 114.723 115.700 0.044 0.000 2.532 50 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 50 S C -0.166 174.335 174.600 -0.165 0.000 1.083 50 S CA -0.633 57.537 58.200 -0.049 0.000 1.025 50 S CB 1.607 64.788 63.200 -0.031 0.000 1.056 50 S HN 0.446 nan 8.310 nan 0.000 0.494 51 C N 5.187 124.388 119.300 -0.165 0.000 2.642 51 C HA 0.226 4.686 4.460 -0.000 0.000 0.420 51 C C 0.551 175.449 174.990 -0.153 0.000 1.349 51 C CA -0.182 58.765 59.018 -0.118 0.000 1.821 51 C CB -1.122 26.583 27.740 -0.057 0.000 2.637 51 C HN 0.807 nan 8.230 nan 0.000 0.605 52 H N 3.474 122.523 119.070 -0.035 0.000 2.790 52 H HA 0.112 4.668 4.556 -0.000 0.000 0.358 52 H C 1.344 176.651 175.328 -0.035 0.000 1.103 52 H CA 1.231 57.251 56.048 -0.047 0.000 1.426 52 H CB 0.887 30.636 29.762 -0.021 0.000 1.424 52 H HN 0.984 nan 8.280 nan 0.000 0.599 53 G N 2.422 111.252 108.800 0.050 0.000 2.476 53 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 53 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 53 G C 1.777 176.844 174.900 0.279 0.000 1.164 53 G CA 0.748 45.857 45.100 0.016 0.000 0.768 53 G HN 0.697 nan 8.290 nan 0.000 0.560 54 G N -0.070 108.849 108.800 0.198 0.000 2.450 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 54 G C 1.836 176.886 174.900 0.250 0.000 1.130 54 G CA 1.285 46.512 45.100 0.212 0.000 0.760 54 G HN 0.479 nan 8.290 nan 0.000 0.557 55 Q N -0.402 119.519 119.800 0.201 0.000 2.096 55 Q HA 0.222 4.562 4.340 -0.000 0.000 0.197 55 Q C 2.641 178.739 176.000 0.163 0.000 0.964 55 Q CA 0.496 56.395 55.803 0.160 0.000 0.838 55 Q CB -0.234 28.580 28.738 0.126 0.000 0.906 55 Q HN 0.415 nan 8.270 nan 0.000 0.444 56 L N -0.695 120.654 121.223 0.210 0.000 2.017 56 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 56 L C 2.146 179.148 176.870 0.219 0.000 1.073 56 L CA 1.275 56.248 54.840 0.221 0.000 0.745 56 L CB -0.468 41.813 42.059 0.370 0.000 0.894 56 L HN 0.287 nan 8.230 nan 0.000 0.432 57 F N 0.641 120.728 119.950 0.228 0.000 2.154 57 F HA -0.284 4.243 4.527 -0.000 0.000 0.301 57 F C 2.572 178.422 175.800 0.084 0.000 1.087 57 F CA 1.921 60.031 58.000 0.184 0.000 1.274 57 F CB -0.107 39.037 39.000 0.240 0.000 1.009 57 F HN -0.036 nan 8.300 nan 0.000 0.485 58 S N 0.410 116.220 115.700 0.183 0.000 2.406 58 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 58 S C 1.798 176.365 174.600 -0.055 0.000 1.020 58 S CA 1.046 59.295 58.200 0.081 0.000 0.965 58 S CB -0.500 62.785 63.200 0.142 0.000 0.798 58 S HN 0.412 nan 8.310 nan 0.000 0.488 59 L N 2.064 123.254 121.223 -0.055 0.000 2.056 59 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 59 L C 2.285 179.024 176.870 -0.219 0.000 1.078 59 L CA 1.789 56.571 54.840 -0.096 0.000 0.749 59 L CB -0.985 41.041 42.059 -0.055 0.000 0.901 59 L HN 0.228 nan 8.230 nan 0.000 0.433 60 A N -1.013 121.591 122.820 -0.360 0.000 1.969 60 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 60 A C 2.062 179.187 177.584 -0.766 0.000 1.169 60 A CA 1.719 53.367 52.037 -0.649 0.000 0.635 60 A CB -0.791 17.659 19.000 -0.916 0.000 0.810 60 A HN 0.561 nan 8.150 nan 0.000 0.445 61 D N -1.298 118.714 120.400 -0.647 0.000 2.234 61 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 61 D C 1.852 178.068 176.300 -0.141 0.000 0.962 61 D CA 1.609 55.377 54.000 -0.385 0.000 0.855 61 D CB -0.046 40.516 40.800 -0.397 0.000 0.951 61 D HN 0.324 nan 8.370 nan 0.000 0.500 62 T N -0.515 113.968 114.554 -0.119 0.000 2.770 62 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 62 T C 1.955 176.699 174.700 0.073 0.000 1.039 62 T CA 1.354 63.474 62.100 0.033 0.000 1.142 62 T CB -0.411 68.475 68.868 0.031 0.000 0.868 62 T HN 0.218 nan 8.240 nan 0.000 0.435 63 A N 1.352 124.122 122.820 -0.083 0.000 1.933 63 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 63 A C 1.998 179.569 177.584 -0.022 0.000 1.175 63 A CA 1.319 53.297 52.037 -0.098 0.000 0.628 63 A CB -0.945 17.939 19.000 -0.194 0.000 0.814 63 A HN 0.447 nan 8.150 nan 0.000 0.444 64 F N 1.296 121.088 119.950 -0.264 0.000 2.069 64 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 64 F C 2.526 178.168 175.800 -0.264 0.000 1.113 64 F CA 1.040 58.889 58.000 -0.251 0.000 1.214 64 F CB -0.959 37.868 39.000 -0.289 0.000 0.978 64 F HN 0.254 nan 8.300 nan 0.000 0.474 65 A N -0.577 121.990 122.820 -0.421 0.000 1.908 65 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 65 A C 2.154 179.434 177.584 -0.507 0.000 1.181 65 A CA 1.936 53.645 52.037 -0.547 0.000 0.627 65 A CB -1.577 17.189 19.000 -0.390 0.000 0.818 65 A HN 0.533 nan 8.150 nan 0.000 0.445 66 Y N -0.294 119.837 120.300 -0.281 0.000 2.163 66 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 66 Y C 2.962 178.707 175.900 -0.257 0.000 1.136 66 Y CA 1.015 58.965 58.100 -0.250 0.000 1.147 66 Y CB -0.655 37.658 38.460 -0.245 0.000 0.987 66 Y HN 0.316 nan 8.280 nan 0.000 0.509 67 A N -0.514 122.235 122.820 -0.118 0.000 1.902 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 67 A C 2.224 179.681 177.584 -0.212 0.000 1.181 67 A CA 1.754 53.749 52.037 -0.071 0.000 0.623 67 A CB -1.494 17.564 19.000 0.096 0.000 0.818 67 A HN 0.711 nan 8.150 nan 0.000 0.443 68 C N -1.705 117.218 119.300 -0.628 0.000 2.576 68 C HA 0.272 4.732 4.460 -0.000 0.000 0.267 68 C C 1.465 176.239 174.990 -0.361 0.000 1.364 68 C CA 0.268 58.849 59.018 -0.728 0.000 1.723 68 C CB -1.361 25.695 27.740 -1.141 0.000 1.778 68 C HN 0.510 nan 8.230 nan 0.000 0.572 69 N N 1.350 119.854 118.700 -0.326 0.000 2.205 69 N HA 0.015 4.755 4.740 -0.000 0.000 0.201 69 N C 1.705 177.115 175.510 -0.166 0.000 1.128 69 N CA 0.992 53.891 53.050 -0.252 0.000 0.867 69 N CB 0.372 38.663 38.487 -0.327 0.000 0.996 69 N HN 0.797 nan 8.380 nan 0.000 0.503 70 S N 0.313 115.938 115.700 -0.125 0.000 2.453 70 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 70 S C 1.502 176.080 174.600 -0.037 0.000 1.005 70 S CA 0.707 58.862 58.200 -0.075 0.000 0.949 70 S CB 0.017 63.193 63.200 -0.041 0.000 0.774 70 S HN 0.091 nan 8.310 nan 0.000 0.510 71 Q N 1.005 120.791 119.800 -0.023 0.000 2.451 71 Q HA 0.410 4.750 4.340 -0.000 0.000 0.206 71 Q C 1.532 177.520 176.000 -0.020 0.000 0.947 71 Q CA 0.646 56.446 55.803 -0.005 0.000 0.937 71 Q CB -0.412 28.332 28.738 0.010 0.000 1.025 71 Q HN 0.718 nan 8.270 nan 0.000 0.511 72 G N -0.431 108.344 108.800 -0.042 0.000 2.176 72 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 72 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 72 G C -0.282 174.587 174.900 -0.052 0.000 0.986 72 G CA -0.268 44.806 45.100 -0.042 0.000 0.643 72 G HN 0.272 nan 8.290 nan 0.000 0.522 73 L N 1.460 122.646 121.223 -0.061 0.000 2.280 73 L HA 0.733 5.073 4.340 -0.000 0.000 0.287 73 L C 1.063 177.873 176.870 -0.100 0.000 1.023 73 L CA -0.481 54.318 54.840 -0.069 0.000 0.819 73 L CB 1.653 43.678 42.059 -0.057 0.000 1.212 73 L HN 0.330 nan 8.230 nan 0.000 0.420 74 A N 3.405 126.163 122.820 -0.102 0.000 2.567 74 A HA 0.527 4.847 4.320 -0.000 0.000 0.240 74 A C 0.269 177.768 177.584 -0.142 0.000 1.053 74 A CA 0.543 52.505 52.037 -0.124 0.000 0.755 74 A CB 0.025 18.964 19.000 -0.102 0.000 0.978 74 A HN 0.849 nan 8.150 nan 0.000 0.507 75 A N 1.802 124.518 122.820 -0.174 0.000 2.574 75 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 75 A C -0.392 177.070 177.584 -0.203 0.000 1.062 75 A CA 0.107 52.039 52.037 -0.175 0.000 0.686 75 A CB 1.102 19.993 19.000 -0.181 0.000 1.285 75 A HN 2.370 nan 8.150 nan 0.000 0.403 76 V N -1.568 118.269 119.914 -0.128 0.000 3.141 76 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 76 V C 0.260 176.348 176.094 -0.009 0.000 1.157 76 V CA -0.542 61.700 62.300 -0.097 0.000 1.041 76 V CB 1.400 33.218 31.823 -0.007 0.000 1.071 76 V HN 2.219 nan 8.190 nan 0.000 0.441 77 A N 1.487 124.345 122.820 0.062 0.000 2.409 77 A HA 0.589 4.909 4.320 -0.000 0.000 0.267 77 A C 1.108 178.826 177.584 0.224 0.000 1.127 77 A CA 0.244 52.456 52.037 0.292 0.000 0.795 77 A CB 0.426 19.698 19.000 0.454 0.000 1.061 77 A HN 1.758 nan 8.150 nan 0.000 0.502 78 S N 1.402 117.228 115.700 0.210 0.000 2.503 78 S HA 0.545 5.015 4.470 -0.000 0.000 0.217 78 S C 0.615 175.273 174.600 0.097 0.000 0.999 78 S CA 0.478 58.748 58.200 0.117 0.000 0.914 78 S CB -0.075 63.155 63.200 0.050 0.000 0.782 78 S HN 2.012 nan 8.310 nan 0.000 0.520 79 A N 0.072 122.964 122.820 0.121 0.000 2.586 79 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 79 A C -0.823 176.753 177.584 -0.012 0.000 1.062 79 A CA -0.498 51.568 52.037 0.048 0.000 0.666 79 A CB 0.755 19.757 19.000 0.003 0.000 1.281 79 A HN 1.383 nan 8.150 nan 0.000 0.421 80 C N -0.806 118.431 119.300 -0.105 0.000 3.231 80 C HA 0.932 5.392 4.460 -0.000 0.000 0.343 80 C C -0.611 174.157 174.990 -0.369 0.000 1.349 80 C CA 0.115 58.917 59.018 -0.361 0.000 1.209 80 C CB 0.998 28.431 27.740 -0.512 0.000 1.475 80 C HN 2.223 nan 8.230 nan 0.000 0.460 81 T N -0.169 114.038 114.554 -0.578 0.000 2.912 81 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 81 T C -1.066 173.361 174.700 -0.455 0.000 1.052 81 T CA -0.360 61.517 62.100 -0.373 0.000 0.996 81 T CB 1.651 70.369 68.868 -0.249 0.000 1.070 81 T HN 1.692 nan 8.240 nan 0.000 0.465 82 I N 1.167 121.574 120.570 -0.271 0.000 2.498 82 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 82 I C -1.462 174.462 176.117 -0.321 0.000 1.032 82 I CA -0.637 60.491 61.300 -0.287 0.000 1.073 82 I CB 1.588 39.444 38.000 -0.241 0.000 1.251 82 I HN 0.679 nan 8.210 nan 0.000 0.426 83 D N 7.843 128.081 120.400 -0.271 0.000 2.280 83 D HA 0.264 4.904 4.640 -0.000 0.000 0.236 83 D C -1.064 175.107 176.300 -0.216 0.000 1.082 83 D CA -0.000 53.889 54.000 -0.185 0.000 0.834 83 D CB 1.318 42.070 40.800 -0.080 0.000 1.100 83 D HN 0.290 nan 8.370 nan 0.000 0.486 84 F N 2.235 122.210 119.950 0.041 0.000 2.421 84 F HA 0.166 4.693 4.527 0.000 0.000 0.358 84 F C 1.498 177.305 175.800 0.012 0.000 1.115 84 F CA -0.462 57.557 58.000 0.031 0.000 1.160 84 F CB 0.984 40.004 39.000 0.033 0.000 1.123 84 F HN 0.232 nan 8.300 nan 0.000 0.508 85 L N 2.697 124.016 121.223 0.159 0.000 2.500 85 L HA 0.345 4.684 4.340 -0.000 0.000 0.219 85 L C 0.547 177.455 176.870 0.063 0.000 1.057 85 L CA 0.197 55.090 54.840 0.087 0.000 0.854 85 L CB 0.112 42.203 42.059 0.052 0.000 1.078 85 L HN 0.434 nan 8.230 nan 0.000 0.480 86 R N -0.361 120.170 120.500 0.051 0.000 2.740 86 R HA 0.441 4.781 4.340 -0.000 0.000 0.273 86 R C -2.667 173.592 176.300 -0.069 0.000 0.998 86 R CA -1.732 54.367 56.100 -0.001 0.000 0.900 86 R CB 1.627 31.926 30.300 -0.002 0.000 1.223 86 R HN -0.240 nan 8.270 nan 0.000 0.466 87 P HA 0.125 nan 4.420 nan 0.000 0.272 87 P C -0.430 176.555 177.300 -0.525 0.000 1.223 87 P CA -0.371 62.488 63.100 -0.401 0.000 0.784 87 P CB 0.650 31.980 31.700 -0.616 0.000 0.923 88 G N 1.516 110.056 108.800 -0.434 0.000 2.329 88 G HA2 0.519 4.479 3.960 -0.000 0.000 0.309 88 G HA3 0.519 4.479 3.960 -0.000 0.000 0.309 88 G C -0.981 173.666 174.900 -0.421 0.000 1.110 88 G CA -0.335 44.557 45.100 -0.346 0.000 0.923 88 G HN 0.289 nan 8.290 nan 0.000 0.430 89 F N 1.515 121.472 119.950 0.013 0.000 2.440 89 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 89 F C 1.094 176.897 175.800 0.005 0.000 1.070 89 F CA -0.863 57.140 58.000 0.005 0.000 1.011 89 F CB 1.587 40.592 39.000 0.007 0.000 1.226 89 F HN 0.591 nan 8.300 nan 0.000 0.491 90 A N 1.184 124.138 122.820 0.223 0.000 2.584 90 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 90 A C 1.225 178.872 177.584 0.105 0.000 1.043 90 A CA 0.940 53.047 52.037 0.117 0.000 0.756 90 A CB -1.093 17.956 19.000 0.081 0.000 0.963 90 A HN 1.542 nan 8.150 nan 0.000 0.511 91 G N 2.083 110.926 108.800 0.073 0.000 2.241 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 91 G C 0.041 174.979 174.900 0.063 0.000 0.998 91 G CA 0.352 45.487 45.100 0.059 0.000 0.621 91 G HN 0.879 nan 8.290 nan 0.000 0.519 92 D N 1.586 122.035 120.400 0.080 0.000 2.455 92 D HA 0.471 5.111 4.640 -0.000 0.000 0.241 92 D C 0.535 176.859 176.300 0.041 0.000 1.138 92 D CA 0.889 54.931 54.000 0.069 0.000 0.877 92 D CB 0.892 41.732 40.800 0.067 0.000 1.187 92 D HN 0.108 nan 8.370 nan 0.000 0.451 93 T N 2.950 117.525 114.554 0.034 0.000 2.795 93 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 93 T C 0.038 174.746 174.700 0.014 0.000 0.980 93 T CA -0.572 61.541 62.100 0.022 0.000 1.012 93 T CB 0.463 69.343 68.868 0.020 0.000 0.936 93 T HN 0.086 nan 8.240 nan 0.000 0.457 94 L N 3.271 124.496 121.223 0.005 0.000 2.341 94 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 94 L C 0.002 176.860 176.870 -0.020 0.000 1.005 94 L CA -0.797 54.040 54.840 -0.005 0.000 0.818 94 L CB 2.014 44.070 42.059 -0.005 0.000 1.259 94 L HN 0.574 nan 8.230 nan 0.000 0.418 95 T N 2.115 116.654 114.554 -0.025 0.000 2.786 95 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 95 T C -0.206 174.456 174.700 -0.063 0.000 0.992 95 T CA -0.490 61.585 62.100 -0.043 0.000 0.954 95 T CB 1.735 70.588 68.868 -0.026 0.000 0.934 95 T HN 0.624 nan 8.240 nan 0.000 0.440 96 A N 3.087 125.848 122.820 -0.099 0.000 2.271 96 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 96 A C 0.191 177.674 177.584 -0.170 0.000 1.245 96 A CA -0.624 51.334 52.037 -0.130 0.000 0.857 96 A CB 0.521 19.423 19.000 -0.164 0.000 1.175 96 A HN 0.683 nan 8.150 nan 0.000 0.512 97 T N 2.026 116.488 114.554 -0.154 0.000 2.779 97 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 97 T C -0.086 174.508 174.700 -0.177 0.000 0.987 97 T CA 0.002 61.970 62.100 -0.219 0.000 0.966 97 T CB 1.436 70.237 68.868 -0.113 0.000 0.933 97 T HN 1.059 nan 8.240 nan 0.000 0.442 98 A N 3.629 126.297 122.820 -0.253 0.000 2.331 98 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 98 A C -0.569 177.030 177.584 0.024 0.000 1.138 98 A CA -0.697 51.305 52.037 -0.058 0.000 0.790 98 A CB 1.154 20.145 19.000 -0.016 0.000 1.206 98 A HN 0.754 nan 8.150 nan 0.000 0.470 99 Q N 0.848 120.756 119.800 0.180 0.000 2.305 99 Q HA 0.434 4.774 4.340 -0.000 0.000 0.271 99 Q C -0.973 175.081 176.000 0.091 0.000 1.046 99 Q CA -0.724 55.223 55.803 0.239 0.000 0.798 99 Q CB 2.833 31.685 28.738 0.190 0.000 1.286 99 Q HN 0.680 nan 8.270 nan 0.000 0.435 100 V N 3.782 123.664 119.914 -0.054 0.000 2.585 100 V HA 0.039 4.159 4.120 -0.000 0.000 0.296 100 V C 0.525 176.461 176.094 -0.264 0.000 1.035 100 V CA 0.568 62.533 62.300 -0.557 0.000 1.084 100 V CB 0.490 32.013 31.823 -0.500 0.000 0.953 100 V HN 0.765 nan 8.190 nan 0.000 0.483 101 R N 3.797 124.136 120.500 -0.268 0.000 2.195 101 R HA 0.230 4.570 4.340 -0.000 0.000 0.197 101 R C 0.217 176.502 176.300 -0.025 0.000 0.990 101 R CA 0.544 56.587 56.100 -0.095 0.000 1.048 101 R CB -0.206 30.066 30.300 -0.047 0.000 0.997 101 R HN 0.916 nan 8.270 nan 0.000 0.502 102 H N -0.451 118.508 119.070 -0.184 0.000 3.038 102 H HA 0.402 4.958 4.556 -0.000 0.000 0.362 102 H C -1.749 173.517 175.328 -0.103 0.000 1.167 102 H CA -0.681 55.303 56.048 -0.106 0.000 1.197 102 H CB 1.578 31.310 29.762 -0.050 0.000 1.840 102 H HN -0.257 nan 8.280 nan 0.000 0.540 103 Q N 3.677 123.052 119.800 -0.708 0.000 2.350 103 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 103 Q C -0.700 174.994 176.000 -0.510 0.000 0.951 103 Q CA -0.190 55.365 55.803 -0.413 0.000 0.751 103 Q CB 1.422 30.076 28.738 -0.141 0.000 1.296 103 Q HN 0.941 nan 8.270 nan 0.000 0.453 104 G N 1.976 110.539 108.800 -0.395 0.000 2.525 104 G HA2 0.201 4.161 3.960 -0.000 0.000 0.287 104 G HA3 0.201 4.161 3.960 -0.000 0.000 0.287 104 G C 0.308 175.193 174.900 -0.025 0.000 1.350 104 G CA -0.405 44.632 45.100 -0.104 0.000 1.039 104 G HN 0.551 nan 8.290 nan 0.000 0.513 105 K N -0.656 119.753 120.400 0.014 0.000 2.097 105 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 105 K C 2.335 178.945 176.600 0.018 0.000 1.049 105 K CA 1.258 57.553 56.287 0.012 0.000 0.933 105 K CB 0.031 32.540 32.500 0.016 0.000 0.717 105 K HN 0.430 nan 8.250 nan 0.000 0.442 106 Q N -0.480 119.349 119.800 0.048 0.000 2.462 106 Q HA 0.045 4.385 4.340 -0.000 0.000 0.224 106 Q C 0.894 176.958 176.000 0.106 0.000 0.911 106 Q CA 0.631 56.467 55.803 0.054 0.000 0.925 106 Q CB 0.693 29.486 28.738 0.092 0.000 1.063 106 Q HN 0.393 nan 8.270 nan 0.000 0.572 107 T N -1.825 112.823 114.554 0.156 0.000 2.924 107 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 107 T C -0.015 174.832 174.700 0.245 0.000 1.045 107 T CA -0.559 61.672 62.100 0.218 0.000 1.015 107 T CB 2.354 71.362 68.868 0.233 0.000 1.103 107 T HN 0.139 nan 8.240 nan 0.000 0.496 108 G N 0.064 109.054 108.800 0.317 0.000 2.660 108 G HA2 0.611 4.571 3.960 -0.000 0.000 0.294 108 G HA3 0.611 4.571 3.960 -0.000 0.000 0.294 108 G C -1.650 173.499 174.900 0.416 0.000 1.369 108 G CA -0.817 44.506 45.100 0.371 0.000 0.912 108 G HN 0.882 nan 8.290 nan 0.000 0.479 109 V N 0.626 120.700 119.914 0.267 0.000 2.495 109 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 109 V C -1.289 174.788 176.094 -0.028 0.000 1.031 109 V CA -0.703 61.712 62.300 0.192 0.000 0.871 109 V CB 1.229 33.108 31.823 0.093 0.000 0.988 109 V HN 0.650 nan 8.190 nan 0.000 0.432 110 Y N 1.207 121.568 120.300 0.102 0.000 2.457 110 Y HA 0.562 5.112 4.550 0.000 0.000 0.343 110 Y C -0.358 175.555 175.900 0.022 0.000 0.994 110 Y CA -1.061 57.107 58.100 0.113 0.000 1.031 110 Y CB 1.997 40.623 38.460 0.278 0.000 1.246 110 Y HN 0.565 nan 8.280 nan 0.000 0.449 111 D N 2.746 123.228 120.400 0.138 0.000 2.192 111 D HA 0.575 5.215 4.640 -0.000 0.000 0.246 111 D C -1.060 175.309 176.300 0.116 0.000 1.042 111 D CA -0.120 53.941 54.000 0.101 0.000 0.847 111 D CB 1.678 42.510 40.800 0.055 0.000 1.186 111 D HN 0.236 nan 8.370 nan 0.000 0.461 112 I N 1.391 122.031 120.570 0.116 0.000 2.545 112 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 112 I C -0.158 175.963 176.117 0.007 0.000 1.040 112 I CA -0.702 60.602 61.300 0.007 0.000 1.068 112 I CB 2.068 39.954 38.000 -0.189 0.000 1.251 112 I HN 0.217 nan 8.210 nan 0.000 0.424 113 E N 6.057 126.242 120.200 -0.024 0.000 2.248 113 E HA 0.661 5.011 4.350 -0.000 0.000 0.267 113 E C -1.533 175.042 176.600 -0.041 0.000 0.877 113 E CA -0.562 55.829 56.400 -0.015 0.000 0.759 113 E CB 1.566 31.269 29.700 0.005 0.000 1.182 113 E HN 0.488 nan 8.360 nan 0.000 0.418 114 I N 4.114 124.664 120.570 -0.033 0.000 2.354 114 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 114 I C -0.762 175.350 176.117 -0.009 0.000 0.989 114 I CA -1.007 60.274 61.300 -0.032 0.000 1.188 114 I CB 1.673 39.654 38.000 -0.031 0.000 1.342 114 I HN 0.286 nan 8.210 nan 0.000 0.457 115 V N 5.645 125.554 119.914 -0.008 0.000 2.735 115 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 115 V C -0.279 175.818 176.094 0.005 0.000 1.061 115 V CA -0.736 61.567 62.300 0.004 0.000 0.913 115 V CB 2.197 34.025 31.823 0.008 0.000 1.005 115 V HN 0.900 nan 8.190 nan 0.000 0.428 116 N N 3.425 122.133 118.700 0.013 0.000 2.476 116 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 116 N C 0.935 176.459 175.510 0.024 0.000 1.262 116 N CA -0.555 52.506 53.050 0.018 0.000 0.980 116 N CB 0.268 38.769 38.487 0.024 0.000 1.163 116 N HN 0.611 nan 8.380 nan 0.000 0.592 117 Q N -1.387 118.431 119.800 0.030 0.000 2.364 117 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 117 Q C 0.221 176.240 176.000 0.031 0.000 0.970 117 Q CA 1.349 57.169 55.803 0.029 0.000 0.888 117 Q CB -0.314 28.443 28.738 0.032 0.000 0.951 117 Q HN 0.617 nan 8.270 nan 0.000 0.469 118 Q N 0.459 120.281 119.800 0.037 0.000 2.415 118 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 118 Q C -0.117 175.901 176.000 0.030 0.000 0.946 118 Q CA 0.192 56.016 55.803 0.035 0.000 0.951 118 Q CB 0.257 29.021 28.738 0.043 0.000 1.026 118 Q HN 0.392 nan 8.270 nan 0.000 0.510 119 Q N 0.131 119.947 119.800 0.028 0.000 2.494 119 Q HA -0.153 4.187 4.340 -0.000 0.000 0.272 119 Q C -1.023 174.992 176.000 0.025 0.000 1.145 119 Q CA 0.759 56.577 55.803 0.025 0.000 0.943 119 Q CB -0.932 27.821 28.738 0.024 0.000 1.338 119 Q HN 0.175 nan 8.270 nan 0.000 0.492 120 K N 0.222 120.639 120.400 0.028 0.000 2.183 120 K HA 0.390 4.710 4.320 -0.000 0.000 0.274 120 K C -0.159 176.455 176.600 0.023 0.000 1.009 120 K CA -0.436 55.868 56.287 0.028 0.000 0.888 120 K CB 1.045 33.567 32.500 0.036 0.000 1.078 120 K HN 0.060 nan 8.250 nan 0.000 0.459 121 T N 1.882 116.449 114.554 0.021 0.000 2.792 121 T HA -0.000 4.350 4.350 -0.000 0.000 0.286 121 T C 1.639 176.352 174.700 0.022 0.000 0.970 121 T CA -0.160 61.952 62.100 0.019 0.000 1.187 121 T CB 0.372 69.251 68.868 0.018 0.000 0.915 121 T HN 0.251 nan 8.240 nan 0.000 0.529 122 V N 2.114 122.040 119.914 0.021 0.000 2.599 122 V HA 0.392 4.512 4.120 -0.000 0.000 0.245 122 V C 1.040 177.170 176.094 0.061 0.000 1.046 122 V CA 1.348 63.667 62.300 0.032 0.000 1.065 122 V CB -0.335 31.501 31.823 0.022 0.000 0.703 122 V HN 1.106 nan 8.190 nan 0.000 0.464 123 A N -0.604 122.235 122.820 0.032 0.000 2.599 123 A HA 0.730 5.050 4.320 -0.000 0.000 0.294 123 A C -1.716 175.859 177.584 -0.016 0.000 1.055 123 A CA -0.403 51.636 52.037 0.002 0.000 0.683 123 A CB 1.202 20.208 19.000 0.010 0.000 1.278 123 A HN 0.107 nan 8.150 nan 0.000 0.412 124 L N 1.165 122.368 121.223 -0.034 0.000 2.408 124 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 124 L C -0.964 175.928 176.870 0.037 0.000 0.986 124 L CA -0.445 54.396 54.840 0.003 0.000 0.820 124 L CB 2.103 44.154 42.059 -0.015 0.000 1.303 124 L HN 0.837 nan 8.230 nan 0.000 0.411 125 F N 2.992 122.850 119.950 -0.153 0.000 2.613 125 F HA 0.730 5.257 4.527 -0.000 0.000 0.310 125 F C -1.048 174.643 175.800 -0.180 0.000 1.085 125 F CA -0.682 57.205 58.000 -0.188 0.000 0.945 125 F CB 2.016 40.883 39.000 -0.223 0.000 1.298 125 F HN 0.442 nan 8.300 nan 0.000 0.455 126 R N 3.187 123.375 120.500 -0.520 0.000 2.533 126 R HA 0.694 5.034 4.340 -0.000 0.000 0.288 126 R C -1.604 174.290 176.300 -0.676 0.000 1.039 126 R CA -0.686 55.216 56.100 -0.329 0.000 0.909 126 R CB 1.915 32.094 30.300 -0.201 0.000 1.195 126 R HN 0.974 nan 8.270 nan 0.000 0.438 127 G N 2.495 111.008 108.800 -0.477 0.000 2.524 127 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 127 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 127 G C -1.648 173.145 174.900 -0.177 0.000 1.279 127 G CA -0.648 44.058 45.100 -0.657 0.000 0.974 127 G HN 0.481 nan 8.290 nan 0.000 0.484 128 K N 0.147 120.580 120.400 0.055 0.000 2.292 128 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 128 K C 0.074 176.939 176.600 0.441 0.000 0.940 128 K CA -0.469 55.963 56.287 0.242 0.000 0.811 128 K CB 1.526 34.100 32.500 0.124 0.000 1.120 128 K HN 0.641 nan 8.250 nan 0.000 0.428 129 S N 2.427 118.405 115.700 0.463 0.000 2.648 129 S HA 0.468 4.938 4.470 -0.000 0.000 0.305 129 S C -1.082 173.686 174.600 0.281 0.000 1.094 129 S CA -0.805 57.596 58.200 0.335 0.000 0.983 129 S CB 1.040 64.346 63.200 0.176 0.000 1.101 129 S HN 0.773 nan 8.310 nan 0.000 0.514 130 H N 0.457 119.572 119.070 0.074 0.000 2.934 130 H HA 0.373 4.929 4.556 -0.000 0.000 0.340 130 H C -0.860 174.475 175.328 0.012 0.000 1.008 130 H CA -0.693 55.388 56.048 0.054 0.000 1.317 130 H CB 1.133 30.925 29.762 0.051 0.000 1.670 130 H HN 0.647 nan 8.280 nan 0.000 0.516 131 R N 4.194 124.535 120.500 -0.265 0.000 2.490 131 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 131 R C 1.194 177.235 176.300 -0.432 0.000 1.077 131 R CA 0.094 56.032 56.100 -0.270 0.000 1.065 131 R CB 0.827 31.035 30.300 -0.153 0.000 1.003 131 R HN 0.629 nan 8.270 nan 0.000 0.470 132 I N -1.758 118.656 120.570 -0.260 0.000 4.154 132 I HA 0.407 4.577 4.170 -0.000 0.000 0.334 132 I C 0.384 176.428 176.117 -0.122 0.000 1.371 132 I CA -0.245 60.932 61.300 -0.205 0.000 1.110 132 I CB 0.974 38.908 38.000 -0.111 0.000 1.085 132 I HN 0.701 nan 8.210 nan 0.000 0.398 133 G N 0.613 109.345 108.800 -0.114 0.000 3.067 133 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 133 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 133 G C 0.028 174.892 174.900 -0.060 0.000 1.119 133 G CA -0.420 44.636 45.100 -0.074 0.000 0.790 133 G HN 1.410 nan 8.290 nan 0.000 0.605 134 G N 0.462 109.233 108.800 -0.049 0.000 2.741 134 G HA2 0.362 4.322 3.960 -0.000 0.000 0.222 134 G HA3 0.362 4.322 3.960 -0.000 0.000 0.222 134 G C 0.345 175.216 174.900 -0.049 0.000 1.364 134 G CA 0.491 45.567 45.100 -0.041 0.000 0.866 134 G HN 2.149 nan 8.290 nan 0.000 0.555 135 T N 0.397 114.926 114.554 -0.042 0.000 2.897 135 T HA 0.633 4.983 4.350 -0.000 0.000 0.278 135 T C 1.101 175.769 174.700 -0.054 0.000 0.981 135 T CA 0.333 62.407 62.100 -0.045 0.000 0.973 135 T CB 1.098 69.947 68.868 -0.030 0.000 1.092 135 T HN 1.184 nan 8.240 nan 0.000 0.543 136 I N -0.734 119.799 120.570 -0.061 0.000 3.110 136 I HA 0.539 4.709 4.170 -0.000 0.000 0.314 136 I C 0.579 176.657 176.117 -0.065 0.000 1.020 136 I CA -0.885 60.366 61.300 -0.082 0.000 1.169 136 I CB 0.243 38.179 38.000 -0.107 0.000 1.437 136 I HN 0.569 nan 8.210 nan 0.000 0.595 137 T N 0.000 114.509 114.554 -0.075 0.000 3.816 137 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 137 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 137 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658