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 2gsc_1_B DATA FIRST_RESID 7 DATA SEQUENCE AQRPHERLDA WRDSMELVEM IYRLTEVFPD QERYGLTAQL RRAAVSIPSN DATA SEQUENCE IAEGAARRST PDYSRFLSIA RGSLSELDTQ VQIAARLGYS RSEDDQSVRR DATA SEQUENCE QVDLVFAKLT ALMNALR 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.551 177.584 -0.056 0.000 1.274 7 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 7 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 8 Q N 0.091 119.852 119.800 -0.066 0.000 2.340 8 Q HA 0.738 5.078 4.340 -0.000 0.000 0.268 8 Q C -1.196 174.722 176.000 -0.136 0.000 1.031 8 Q CA -0.104 55.643 55.803 -0.095 0.000 0.804 8 Q CB 1.404 30.095 28.738 -0.079 0.000 1.286 8 Q HN 0.497 nan 8.270 nan 0.000 0.448 9 R N 5.258 125.615 120.500 -0.239 0.000 2.664 9 R HA 0.273 4.612 4.340 -0.000 0.000 0.281 9 R C -1.869 174.096 176.300 -0.557 0.000 1.383 9 R CA -1.391 54.403 56.100 -0.509 0.000 1.563 9 R CB 0.880 30.817 30.300 -0.604 0.000 1.131 9 R HN 0.588 nan 8.270 nan 0.000 0.599 10 P HA -0.175 nan 4.420 nan 0.000 0.221 10 P C 0.624 177.765 177.300 -0.264 0.000 1.150 10 P CA 1.268 64.227 63.100 -0.235 0.000 0.800 10 P CB 0.231 31.861 31.700 -0.115 0.000 0.787 11 H N 0.001 118.902 119.070 -0.281 0.000 2.387 11 H HA 0.013 4.568 4.556 -0.000 0.000 0.299 11 H C 1.755 176.739 175.328 -0.574 0.000 1.090 11 H CA 1.023 56.863 56.048 -0.347 0.000 1.332 11 H CB -1.375 28.145 29.762 -0.403 0.000 1.386 11 H HN 0.127 nan 8.280 nan 0.000 0.516 12 E N 0.613 120.118 120.200 -1.159 0.000 2.333 12 E HA -0.161 4.189 4.350 -0.000 0.000 0.200 12 E C 1.872 178.269 176.600 -0.338 0.000 1.010 12 E CA 0.663 56.449 56.400 -1.023 0.000 0.841 12 E CB -0.026 29.159 29.700 -0.858 0.000 0.757 12 E HN 0.587 nan 8.360 nan 0.000 0.508 13 R N -0.060 120.304 120.500 -0.227 0.000 2.210 13 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 13 R C 0.539 176.858 176.300 0.032 0.000 1.010 13 R CA 0.064 56.124 56.100 -0.068 0.000 1.008 13 R CB 0.103 30.360 30.300 -0.071 0.000 0.923 13 R HN 0.065 nan 8.270 nan 0.000 0.469 14 L N 1.635 122.904 121.223 0.076 0.000 2.380 14 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 14 L C 1.062 178.049 176.870 0.196 0.000 1.138 14 L CA -0.261 54.664 54.840 0.142 0.000 0.832 14 L CB 0.680 42.851 42.059 0.186 0.000 1.124 14 L HN -0.009 nan 8.230 nan 0.000 0.454 15 D N 2.430 122.911 120.400 0.136 0.000 2.123 15 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 15 D C 1.986 178.368 176.300 0.137 0.000 0.992 15 D CA 1.673 55.746 54.000 0.122 0.000 0.833 15 D CB 0.153 40.999 40.800 0.076 0.000 0.954 15 D HN 0.770 nan 8.370 nan 0.000 0.455 16 A N 0.435 123.337 122.820 0.137 0.000 1.948 16 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 16 A C 2.106 179.799 177.584 0.182 0.000 1.177 16 A CA 1.609 53.725 52.037 0.131 0.000 0.636 16 A CB -1.134 17.937 19.000 0.118 0.000 0.815 16 A HN 0.434 nan 8.150 nan 0.000 0.449 17 W N 0.449 121.790 121.300 0.069 0.000 2.441 17 W HA -0.070 4.590 4.660 -0.000 0.000 0.302 17 W C 2.435 178.993 176.519 0.065 0.000 1.191 17 W CA 1.541 58.935 57.345 0.082 0.000 1.327 17 W CB -0.057 29.479 29.460 0.126 0.000 1.128 17 W HN 0.239 nan 8.180 nan 0.000 0.522 18 R N 0.142 120.824 120.500 0.303 0.000 2.081 18 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 18 R C 1.637 177.906 176.300 -0.051 0.000 1.131 18 R CA 1.716 57.881 56.100 0.109 0.000 0.960 18 R CB -0.890 29.530 30.300 0.201 0.000 0.856 18 R HN 0.201 nan 8.270 nan 0.000 0.436 19 D N 0.621 121.022 120.400 0.001 0.000 2.097 19 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 19 D C 2.049 178.311 176.300 -0.064 0.000 0.984 19 D CA 1.184 55.174 54.000 -0.015 0.000 0.826 19 D CB -0.250 40.565 40.800 0.025 0.000 0.973 19 D HN 0.042 nan 8.370 nan 0.000 0.460 20 S N 0.785 116.432 115.700 -0.088 0.000 2.368 20 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 20 S C 2.014 176.487 174.600 -0.211 0.000 1.044 20 S CA 1.055 59.178 58.200 -0.127 0.000 1.062 20 S CB -0.180 62.931 63.200 -0.149 0.000 0.931 20 S HN 0.251 nan 8.310 nan 0.000 0.440 21 M N 1.095 120.458 119.600 -0.395 0.000 2.202 21 M HA -0.085 4.394 4.480 -0.000 0.000 0.262 21 M C 2.075 178.239 176.300 -0.226 0.000 1.063 21 M CA 1.315 56.357 55.300 -0.430 0.000 1.097 21 M CB -1.195 30.956 32.600 -0.749 0.000 1.382 21 M HN 0.401 nan 8.290 nan 0.000 0.413 22 E N 0.236 120.339 120.200 -0.161 0.000 2.072 22 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 22 E C 2.156 178.725 176.600 -0.051 0.000 0.985 22 E CA 0.627 56.977 56.400 -0.083 0.000 0.801 22 E CB -0.030 29.640 29.700 -0.050 0.000 0.750 22 E HN 0.396 nan 8.360 nan 0.000 0.452 23 L N 0.697 121.891 121.223 -0.048 0.000 2.042 23 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 23 L C 2.312 179.182 176.870 0.001 0.000 1.076 23 L CA 1.033 55.863 54.840 -0.017 0.000 0.749 23 L CB -0.213 41.839 42.059 -0.012 0.000 0.893 23 L HN 0.107 nan 8.230 nan 0.000 0.432 24 V N 0.073 119.978 119.914 -0.015 0.000 2.252 24 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 24 V C 2.355 178.517 176.094 0.113 0.000 1.056 24 V CA 2.230 64.562 62.300 0.053 0.000 1.022 24 V CB -0.608 31.206 31.823 -0.015 0.000 0.641 24 V HN 0.519 nan 8.190 nan 0.000 0.445 25 E N -0.447 119.762 120.200 0.013 0.000 2.077 25 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 25 E C 2.223 178.857 176.600 0.057 0.000 0.989 25 E CA 1.579 57.987 56.400 0.014 0.000 0.800 25 E CB -0.262 29.417 29.700 -0.035 0.000 0.746 25 E HN 0.554 nan 8.360 nan 0.000 0.452 26 M N 0.406 120.025 119.600 0.033 0.000 2.067 26 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 26 M C 2.316 178.630 176.300 0.024 0.000 1.069 26 M CA 1.178 56.494 55.300 0.026 0.000 1.117 26 M CB -0.205 32.405 32.600 0.015 0.000 1.334 26 M HN 0.104 nan 8.290 nan 0.000 0.407 27 I N -0.634 119.949 120.570 0.021 0.000 2.208 27 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 27 I C 2.303 178.349 176.117 -0.118 0.000 1.097 27 I CA 1.938 63.209 61.300 -0.049 0.000 1.363 27 I CB -1.245 36.723 38.000 -0.054 0.000 1.051 27 I HN 0.274 nan 8.210 nan 0.000 0.413 28 Y N 0.990 121.228 120.300 -0.103 0.000 2.181 28 Y HA -0.268 4.281 4.550 -0.000 0.000 0.288 28 Y C 2.809 178.645 175.900 -0.107 0.000 1.146 28 Y CA 1.660 59.695 58.100 -0.109 0.000 1.164 28 Y CB -0.413 38.001 38.460 -0.076 0.000 0.982 28 Y HN 0.051 nan 8.280 nan 0.000 0.515 29 R N 0.111 120.654 120.500 0.072 0.000 2.088 29 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 29 R C 2.318 178.608 176.300 -0.015 0.000 1.136 29 R CA 1.587 57.703 56.100 0.027 0.000 0.926 29 R CB -1.336 28.982 30.300 0.030 0.000 0.837 29 R HN 0.404 nan 8.270 nan 0.000 0.429 30 L N 0.590 121.798 121.223 -0.024 0.000 2.103 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 30 L C 1.741 178.541 176.870 -0.116 0.000 1.080 30 L CA 2.467 57.302 54.840 -0.007 0.000 0.764 30 L CB -0.587 41.482 42.059 0.017 0.000 0.890 30 L HN 0.510 nan 8.230 nan 0.000 0.435 31 T N -4.990 109.319 114.554 -0.408 0.000 3.081 31 T HA 0.013 4.363 4.350 -0.000 0.000 0.255 31 T C 1.651 176.111 174.700 -0.400 0.000 1.113 31 T CA 0.251 61.806 62.100 -0.909 0.000 1.082 31 T CB -0.228 68.027 68.868 -1.021 0.000 0.939 31 T HN 0.274 nan 8.240 nan 0.000 0.506 32 E N 1.652 121.754 120.200 -0.163 0.000 2.265 32 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 32 E C 2.230 178.837 176.600 0.011 0.000 0.996 32 E CA 1.052 57.416 56.400 -0.059 0.000 0.832 32 E CB -0.095 29.596 29.700 -0.016 0.000 0.756 32 E HN 0.710 nan 8.360 nan 0.000 0.491 33 V N -2.364 117.606 119.914 0.093 0.000 3.647 33 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 33 V C 0.798 177.014 176.094 0.204 0.000 1.314 33 V CA -0.279 62.099 62.300 0.131 0.000 1.125 33 V CB -0.683 31.215 31.823 0.125 0.000 0.907 33 V HN -0.208 nan 8.190 nan 0.000 0.434 34 F N 2.348 122.237 119.950 -0.101 0.000 2.539 34 F HA 0.496 5.023 4.527 -0.000 0.000 0.340 34 F C -1.535 174.107 175.800 -0.264 0.000 1.185 34 F CA -2.429 55.449 58.000 -0.202 0.000 1.333 34 F CB -0.600 38.279 39.000 -0.201 0.000 1.152 34 F HN 0.093 nan 8.300 nan 0.000 0.602 35 P HA 0.023 nan 4.420 nan 0.000 0.269 35 P C 0.263 177.458 177.300 -0.174 0.000 1.215 35 P CA -0.013 62.934 63.100 -0.255 0.000 0.780 35 P CB 0.515 31.976 31.700 -0.399 0.000 0.898 36 D N 0.987 121.312 120.400 -0.126 0.000 2.218 36 D HA -0.203 4.436 4.640 -0.000 0.000 0.204 36 D C 1.286 177.513 176.300 -0.122 0.000 0.976 36 D CA 1.421 55.350 54.000 -0.119 0.000 0.853 36 D CB -0.052 40.694 40.800 -0.090 0.000 0.939 36 D HN 0.302 nan 8.370 nan 0.000 0.481 37 Q N -0.258 119.477 119.800 -0.109 0.000 2.500 37 Q HA -0.019 4.321 4.340 -0.000 0.000 0.213 37 Q C 1.091 177.052 176.000 -0.064 0.000 0.974 37 Q CA 0.755 56.515 55.803 -0.072 0.000 0.918 37 Q CB 0.233 28.939 28.738 -0.054 0.000 0.980 37 Q HN 0.327 nan 8.270 nan 0.000 0.505 38 E N -0.773 119.365 120.200 -0.104 0.000 2.526 38 E HA 0.076 4.426 4.350 -0.000 0.000 0.208 38 E C 1.151 177.722 176.600 -0.049 0.000 0.997 38 E CA -0.121 56.250 56.400 -0.048 0.000 0.961 38 E CB 0.232 29.884 29.700 -0.080 0.000 1.030 38 E HN 0.262 nan 8.360 nan 0.000 0.483 39 R N 0.229 120.636 120.500 -0.154 0.000 2.117 39 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 39 R C 0.714 176.828 176.300 -0.312 0.000 1.143 39 R CA 1.426 57.348 56.100 -0.296 0.000 0.968 39 R CB 0.107 30.119 30.300 -0.480 0.000 0.863 39 R HN 0.122 nan 8.270 nan 0.000 0.444 40 Y N -1.781 118.515 120.300 -0.007 0.000 2.467 40 Y HA 0.324 4.874 4.550 -0.000 0.000 0.250 40 Y C 1.469 177.373 175.900 0.007 0.000 1.155 40 Y CA -0.001 58.097 58.100 -0.004 0.000 1.249 40 Y CB 0.503 38.962 38.460 -0.000 0.000 1.146 40 Y HN 0.098 nan 8.280 nan 0.000 0.524 41 G N -0.394 108.484 108.800 0.130 0.000 2.992 41 G HA2 0.030 3.990 3.960 -0.000 0.000 0.195 41 G HA3 0.030 3.990 3.960 -0.000 0.000 0.195 41 G C 1.109 176.070 174.900 0.101 0.000 2.032 41 G CA 0.044 45.209 45.100 0.108 0.000 0.831 41 G HN 0.104 nan 8.290 nan 0.000 0.647 42 L N 0.703 122.006 121.223 0.133 0.000 2.046 42 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 42 L C 3.068 180.015 176.870 0.129 0.000 1.077 42 L CA 2.468 57.414 54.840 0.178 0.000 0.747 42 L CB -0.938 41.311 42.059 0.316 0.000 0.896 42 L HN 0.367 nan 8.230 nan 0.000 0.432 43 T N -0.331 114.278 114.554 0.091 0.000 2.652 43 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 43 T C 1.854 176.466 174.700 -0.148 0.000 1.039 43 T CA 1.598 63.625 62.100 -0.122 0.000 1.153 43 T CB -0.533 68.239 68.868 -0.160 0.000 0.863 43 T HN 0.507 nan 8.240 nan 0.000 0.428 44 A N 0.896 123.687 122.820 -0.049 0.000 1.972 44 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 44 A C 2.239 179.812 177.584 -0.018 0.000 1.169 44 A CA 1.510 53.539 52.037 -0.013 0.000 0.635 44 A CB -0.561 18.508 19.000 0.115 0.000 0.810 44 A HN 0.565 nan 8.150 nan 0.000 0.446 45 Q N -0.744 119.058 119.800 0.003 0.000 2.123 45 Q HA 0.036 4.376 4.340 -0.000 0.000 0.199 45 Q C 1.995 177.986 176.000 -0.014 0.000 0.966 45 Q CA 1.076 56.886 55.803 0.012 0.000 0.845 45 Q CB -0.210 28.552 28.738 0.040 0.000 0.907 45 Q HN 0.656 nan 8.270 nan 0.000 0.439 46 L N 0.058 121.252 121.223 -0.048 0.000 2.027 46 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 46 L C 2.440 179.234 176.870 -0.127 0.000 1.074 46 L CA 1.314 56.107 54.840 -0.078 0.000 0.745 46 L CB -0.191 41.792 42.059 -0.127 0.000 0.898 46 L HN 0.114 nan 8.230 nan 0.000 0.433 47 R N -0.601 119.763 120.500 -0.228 0.000 2.080 47 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 47 R C 2.435 178.706 176.300 -0.048 0.000 1.137 47 R CA 1.453 57.382 56.100 -0.284 0.000 0.943 47 R CB -0.364 29.594 30.300 -0.571 0.000 0.846 47 R HN 0.258 nan 8.270 nan 0.000 0.431 48 R N 0.161 120.650 120.500 -0.019 0.000 2.096 48 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 48 R C 2.346 178.666 176.300 0.033 0.000 1.139 48 R CA 1.705 57.822 56.100 0.029 0.000 0.952 48 R CB -0.479 29.838 30.300 0.028 0.000 0.854 48 R HN 0.267 nan 8.270 nan 0.000 0.436 49 A N 0.935 123.766 122.820 0.018 0.000 1.898 49 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 49 A C 2.365 179.968 177.584 0.031 0.000 1.181 49 A CA 1.588 53.642 52.037 0.028 0.000 0.620 49 A CB -0.568 18.447 19.000 0.024 0.000 0.819 49 A HN 0.418 nan 8.150 nan 0.000 0.442 50 A N -0.555 122.279 122.820 0.022 0.000 1.877 50 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 50 A C 2.216 179.824 177.584 0.039 0.000 1.186 50 A CA 1.803 53.858 52.037 0.029 0.000 0.620 50 A CB -0.977 18.041 19.000 0.030 0.000 0.822 50 A HN 0.393 nan 8.150 nan 0.000 0.443 51 V N 0.100 120.054 119.914 0.067 0.000 2.407 51 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 51 V C 2.868 178.986 176.094 0.041 0.000 1.055 51 V CA 2.274 64.611 62.300 0.061 0.000 1.049 51 V CB -0.665 31.218 31.823 0.099 0.000 0.662 51 V HN 0.741 nan 8.190 nan 0.000 0.455 52 S N -0.392 115.337 115.700 0.049 0.000 2.399 52 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 52 S C 1.856 176.493 174.600 0.062 0.000 1.022 52 S CA 1.587 59.821 58.200 0.057 0.000 0.983 52 S CB -0.359 62.877 63.200 0.059 0.000 0.803 52 S HN 0.548 nan 8.310 nan 0.000 0.480 53 I N 2.586 123.185 120.570 0.048 0.000 2.110 53 I HA -0.051 4.119 4.170 -0.000 0.000 0.236 53 I C -0.515 175.635 176.117 0.054 0.000 1.068 53 I CA 1.054 62.386 61.300 0.053 0.000 1.333 53 I CB -1.241 36.782 38.000 0.037 0.000 1.054 53 I HN 0.287 nan 8.210 nan 0.000 0.402 54 P HA -0.089 nan 4.420 nan 0.000 0.218 54 P C 1.598 178.979 177.300 0.135 0.000 1.149 54 P CA 1.490 64.580 63.100 -0.016 0.000 0.817 54 P CB -0.033 31.469 31.700 -0.331 0.000 0.785 55 S N -0.022 115.724 115.700 0.075 0.000 2.368 55 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 55 S C 1.924 176.541 174.600 0.029 0.000 1.030 55 S CA 1.106 59.339 58.200 0.056 0.000 0.999 55 S CB -0.853 62.372 63.200 0.041 0.000 0.844 55 S HN 0.238 nan 8.310 nan 0.000 0.459 56 N N 1.177 119.926 118.700 0.082 0.000 2.270 56 N HA 0.110 4.850 4.740 -0.000 0.000 0.181 56 N C 1.676 177.266 175.510 0.133 0.000 1.016 56 N CA 0.685 53.812 53.050 0.128 0.000 0.870 56 N CB -0.246 38.366 38.487 0.208 0.000 0.979 56 N HN 0.367 nan 8.380 nan 0.000 0.431 57 I N 1.387 122.056 120.570 0.164 0.000 2.127 57 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 57 I C 2.437 178.605 176.117 0.086 0.000 1.075 57 I CA 1.204 62.637 61.300 0.222 0.000 1.334 57 I CB -0.337 37.855 38.000 0.320 0.000 1.040 57 I HN 0.045 nan 8.210 nan 0.000 0.405 58 A N 0.228 123.020 122.820 -0.046 0.000 1.883 58 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 58 A C 2.277 179.609 177.584 -0.419 0.000 1.186 58 A CA 2.212 53.932 52.037 -0.528 0.000 0.624 58 A CB -0.767 17.751 19.000 -0.803 0.000 0.822 58 A HN 0.519 nan 8.150 nan 0.000 0.444 59 E N -0.625 119.374 120.200 -0.334 0.000 2.058 59 E HA -0.111 4.238 4.350 -0.000 0.000 0.194 59 E C 2.059 178.311 176.600 -0.581 0.000 0.997 59 E CA 1.339 57.446 56.400 -0.489 0.000 0.801 59 E CB -0.531 28.797 29.700 -0.619 0.000 0.746 59 E HN 0.484 nan 8.360 nan 0.000 0.450 60 G N 0.513 109.076 108.800 -0.395 0.000 2.446 60 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 60 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 60 G C 1.681 176.227 174.900 -0.590 0.000 1.168 60 G CA 0.964 45.958 45.100 -0.177 0.000 0.771 60 G HN 0.437 nan 8.290 nan 0.000 0.551 61 A N 0.793 123.180 122.820 -0.721 0.000 2.076 61 A HA 0.286 4.606 4.320 -0.000 0.000 0.220 61 A C 2.562 179.839 177.584 -0.513 0.000 1.160 61 A CA 2.081 53.559 52.037 -0.931 0.000 0.653 61 A CB -0.420 18.376 19.000 -0.340 0.000 0.801 61 A HN 0.839 nan 8.150 nan 0.000 0.455 62 A N -1.206 121.395 122.820 -0.364 0.000 2.218 62 A HA 0.206 4.526 4.320 -0.000 0.000 0.209 62 A C 1.195 178.654 177.584 -0.207 0.000 1.168 62 A CA -0.187 51.709 52.037 -0.235 0.000 0.804 62 A CB -0.039 18.837 19.000 -0.208 0.000 0.834 62 A HN 0.303 nan 8.150 nan 0.000 0.482 63 R N -0.393 119.962 120.500 -0.242 0.000 2.560 63 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 63 R C 1.219 177.472 176.300 -0.079 0.000 1.074 63 R CA -0.271 55.753 56.100 -0.126 0.000 1.140 63 R CB 0.306 30.576 30.300 -0.049 0.000 1.073 63 R HN 0.509 nan 8.270 nan 0.000 0.527 64 R N 0.425 120.911 120.500 -0.022 0.000 2.055 64 R HA -0.038 4.301 4.340 -0.000 0.000 0.226 64 R C 0.405 176.717 176.300 0.020 0.000 1.135 64 R CA 1.274 57.370 56.100 -0.006 0.000 0.959 64 R CB 0.039 30.341 30.300 0.004 0.000 0.854 64 R HN 0.646 nan 8.270 nan 0.000 0.431 65 S N -1.454 114.274 115.700 0.047 0.000 2.593 65 S HA 0.217 4.687 4.470 -0.000 0.000 0.297 65 S C 0.737 175.406 174.600 0.114 0.000 1.112 65 S CA -0.636 57.604 58.200 0.067 0.000 1.043 65 S CB 1.968 65.202 63.200 0.057 0.000 1.054 65 S HN 0.195 nan 8.310 nan 0.000 0.516 66 T N 3.263 117.888 114.554 0.117 0.000 2.624 66 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 66 T C -1.036 173.746 174.700 0.136 0.000 1.041 66 T CA 2.200 64.386 62.100 0.144 0.000 1.159 66 T CB -1.686 67.232 68.868 0.084 0.000 0.863 66 T HN 0.609 nan 8.240 nan 0.000 0.434 67 P HA -0.080 nan 4.420 nan 0.000 0.217 67 P C 0.956 178.317 177.300 0.102 0.000 1.148 67 P CA 1.164 64.308 63.100 0.073 0.000 0.828 67 P CB -0.055 31.674 31.700 0.049 0.000 0.783 68 D N -2.607 117.881 120.400 0.147 0.000 2.137 68 D HA -0.129 4.510 4.640 -0.000 0.000 0.202 68 D C 1.802 178.314 176.300 0.354 0.000 0.970 68 D CA 0.780 54.907 54.000 0.213 0.000 0.837 68 D CB -0.871 40.050 40.800 0.201 0.000 0.981 68 D HN 0.048 nan 8.370 nan 0.000 0.475 69 Y N 2.066 122.455 120.300 0.148 0.000 2.053 69 Y HA -0.253 4.297 4.550 -0.000 0.000 0.277 69 Y C 2.489 178.472 175.900 0.139 0.000 1.159 69 Y CA 1.343 59.526 58.100 0.138 0.000 1.125 69 Y CB -0.736 37.768 38.460 0.074 0.000 0.969 69 Y HN -0.096 nan 8.280 nan 0.000 0.492 70 S N -0.095 115.741 115.700 0.226 0.000 2.382 70 S HA -0.215 4.254 4.470 -0.000 0.000 0.228 70 S C 2.107 176.748 174.600 0.069 0.000 1.027 70 S CA 1.385 59.628 58.200 0.071 0.000 0.991 70 S CB -0.374 62.837 63.200 0.017 0.000 0.823 70 S HN 0.458 nan 8.310 nan 0.000 0.469 71 R N 0.152 120.690 120.500 0.062 0.000 2.096 71 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 71 R C 1.639 177.852 176.300 -0.144 0.000 1.127 71 R CA 1.420 57.474 56.100 -0.077 0.000 0.968 71 R CB -0.281 29.922 30.300 -0.161 0.000 0.861 71 R HN 0.371 nan 8.270 nan 0.000 0.440 72 F N 0.319 120.318 119.950 0.082 0.000 2.293 72 F HA 0.026 4.552 4.527 -0.000 0.000 0.297 72 F C 1.951 177.804 175.800 0.088 0.000 1.089 72 F CA 0.714 58.764 58.000 0.082 0.000 1.377 72 F CB -0.081 38.971 39.000 0.086 0.000 1.051 72 F HN -0.037 nan 8.300 nan 0.000 0.511 73 L N -1.259 120.120 121.223 0.260 0.000 2.093 73 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 73 L C 2.646 179.558 176.870 0.069 0.000 1.085 73 L CA 1.361 56.289 54.840 0.147 0.000 0.755 73 L CB -0.805 41.286 42.059 0.054 0.000 0.904 73 L HN 0.131 nan 8.230 nan 0.000 0.435 74 S N 0.361 116.084 115.700 0.039 0.000 2.368 74 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 74 S C 1.968 176.578 174.600 0.017 0.000 1.030 74 S CA 1.140 59.344 58.200 0.007 0.000 0.999 74 S CB -0.212 62.978 63.200 -0.017 0.000 0.844 74 S HN 0.315 nan 8.310 nan 0.000 0.459 75 I N 1.547 122.128 120.570 0.018 0.000 2.286 75 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 75 I C 2.755 178.916 176.117 0.073 0.000 1.115 75 I CA 1.011 62.330 61.300 0.031 0.000 1.392 75 I CB -0.503 37.505 38.000 0.015 0.000 1.065 75 I HN 0.371 nan 8.210 nan 0.000 0.418 76 A N 0.735 123.615 122.820 0.100 0.000 1.902 76 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 76 A C 2.444 180.073 177.584 0.075 0.000 1.181 76 A CA 1.604 53.699 52.037 0.097 0.000 0.623 76 A CB -0.564 18.505 19.000 0.114 0.000 0.818 76 A HN 0.324 nan 8.150 nan 0.000 0.443 77 R N -0.714 119.821 120.500 0.058 0.000 2.115 77 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 77 R C 2.249 178.606 176.300 0.095 0.000 1.100 77 R CA 1.175 57.315 56.100 0.067 0.000 0.980 77 R CB -0.552 29.755 30.300 0.013 0.000 0.875 77 R HN 0.482 nan 8.270 nan 0.000 0.445 78 G N -0.526 108.315 108.800 0.069 0.000 2.446 78 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 78 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 78 G C 1.384 176.321 174.900 0.063 0.000 1.168 78 G CA 0.971 46.108 45.100 0.062 0.000 0.771 78 G HN 0.316 nan 8.290 nan 0.000 0.551 79 S N 0.121 115.859 115.700 0.062 0.000 2.399 79 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 79 S C 2.124 176.761 174.600 0.062 0.000 1.022 79 S CA 1.025 59.260 58.200 0.058 0.000 0.983 79 S CB -0.180 63.056 63.200 0.060 0.000 0.803 79 S HN 0.275 nan 8.310 nan 0.000 0.480 80 L N 1.301 122.572 121.223 0.080 0.000 2.109 80 L HA 0.064 4.403 4.340 -0.000 0.000 0.207 80 L C 2.355 179.276 176.870 0.084 0.000 1.086 80 L CA 1.590 56.485 54.840 0.092 0.000 0.760 80 L CB -0.867 41.274 42.059 0.137 0.000 0.910 80 L HN 0.237 nan 8.230 nan 0.000 0.437 81 S N -0.524 115.232 115.700 0.092 0.000 2.382 81 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 81 S C 1.905 176.528 174.600 0.039 0.000 1.027 81 S CA 1.405 59.644 58.200 0.065 0.000 0.991 81 S CB -0.354 62.892 63.200 0.076 0.000 0.823 81 S HN 0.784 nan 8.310 nan 0.000 0.469 82 E N 0.225 120.450 120.200 0.042 0.000 2.112 82 E HA -0.078 4.271 4.350 -0.000 0.000 0.190 82 E C 2.155 178.774 176.600 0.032 0.000 0.979 82 E CA 0.767 57.186 56.400 0.033 0.000 0.814 82 E CB -0.571 29.149 29.700 0.033 0.000 0.762 82 E HN 0.439 nan 8.360 nan 0.000 0.460 83 L N 2.398 123.642 121.223 0.035 0.000 2.013 83 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 83 L C 2.029 178.917 176.870 0.030 0.000 1.073 83 L CA 2.507 57.366 54.840 0.031 0.000 0.753 83 L CB -0.679 41.399 42.059 0.032 0.000 0.890 83 L HN 0.174 nan 8.230 nan 0.000 0.432 84 D N -2.046 118.370 120.400 0.025 0.000 2.117 84 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 84 D C 1.950 178.255 176.300 0.007 0.000 0.987 84 D CA 1.629 55.635 54.000 0.011 0.000 0.829 84 D CB 0.034 40.829 40.800 -0.008 0.000 0.961 84 D HN 0.375 nan 8.370 nan 0.000 0.460 85 T N 0.023 114.582 114.554 0.007 0.000 2.665 85 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 85 T C 1.916 176.624 174.700 0.014 0.000 1.035 85 T CA 1.549 63.652 62.100 0.004 0.000 1.151 85 T CB -0.357 68.516 68.868 0.007 0.000 0.862 85 T HN 0.320 nan 8.240 nan 0.000 0.438 86 Q N 0.095 119.914 119.800 0.031 0.000 2.119 86 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 86 Q C 2.568 178.616 176.000 0.079 0.000 0.972 86 Q CA 0.903 56.740 55.803 0.056 0.000 0.847 86 Q CB -0.349 28.432 28.738 0.070 0.000 0.903 86 Q HN 0.329 nan 8.270 nan 0.000 0.433 87 V N 1.189 121.144 119.914 0.069 0.000 2.295 87 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 87 V C 2.185 178.307 176.094 0.047 0.000 1.049 87 V CA 1.905 64.257 62.300 0.086 0.000 1.024 87 V CB -0.494 31.365 31.823 0.060 0.000 0.648 87 V HN 0.396 nan 8.190 nan 0.000 0.447 88 Q N -0.911 118.896 119.800 0.012 0.000 2.084 88 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 88 Q C 2.302 178.275 176.000 -0.045 0.000 0.978 88 Q CA 1.375 57.168 55.803 -0.017 0.000 0.844 88 Q CB -0.157 28.567 28.738 -0.022 0.000 0.898 88 Q HN 0.479 nan 8.270 nan 0.000 0.426 89 I N 0.703 121.248 120.570 -0.042 0.000 2.226 89 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 89 I C 2.368 178.378 176.117 -0.178 0.000 1.100 89 I CA 1.287 62.534 61.300 -0.087 0.000 1.374 89 I CB -1.573 36.396 38.000 -0.052 0.000 1.057 89 I HN 0.108 nan 8.210 nan 0.000 0.413 90 A N 0.893 123.638 122.820 -0.125 0.000 1.940 90 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 90 A C 2.547 179.941 177.584 -0.317 0.000 1.176 90 A CA 2.025 53.904 52.037 -0.264 0.000 0.631 90 A CB -0.753 18.259 19.000 0.019 0.000 0.814 90 A HN 0.420 nan 8.150 nan 0.000 0.446 91 A N -0.486 122.245 122.820 -0.149 0.000 1.969 91 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 91 A C 2.231 179.724 177.584 -0.152 0.000 1.169 91 A CA 1.325 53.291 52.037 -0.118 0.000 0.635 91 A CB -0.387 18.582 19.000 -0.052 0.000 0.810 91 A HN 0.544 nan 8.150 nan 0.000 0.445 92 R N -0.684 119.713 120.500 -0.172 0.000 2.119 92 R HA 0.101 4.440 4.340 -0.000 0.000 0.222 92 R C 1.552 177.718 176.300 -0.223 0.000 1.088 92 R CA 1.008 57.011 56.100 -0.162 0.000 0.984 92 R CB -0.312 29.910 30.300 -0.129 0.000 0.884 92 R HN 0.496 nan 8.270 nan 0.000 0.447 93 L N -0.588 120.407 121.223 -0.381 0.000 2.492 93 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 93 L C 1.099 177.709 176.870 -0.433 0.000 1.132 93 L CA 0.484 55.020 54.840 -0.507 0.000 0.850 93 L CB 0.075 41.553 42.059 -0.969 0.000 0.966 93 L HN 0.392 nan 8.230 nan 0.000 0.454 94 G N -1.149 107.449 108.800 -0.338 0.000 2.137 94 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.237 94 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.237 94 G C 0.358 175.220 174.900 -0.063 0.000 1.002 94 G CA 0.078 45.084 45.100 -0.157 0.000 0.702 94 G HN 0.198 nan 8.290 nan 0.000 0.515 95 Y N 1.312 121.426 120.300 -0.309 0.000 2.395 95 Y HA 0.200 4.749 4.550 -0.000 0.000 0.293 95 Y C 2.102 177.774 175.900 -0.380 0.000 1.123 95 Y CA 0.314 58.109 58.100 -0.509 0.000 1.227 95 Y CB -0.406 37.374 38.460 -1.134 0.000 1.012 95 Y HN 0.602 nan 8.280 nan 0.000 0.552 96 S N 1.544 117.196 115.700 -0.080 0.000 2.565 96 S HA 0.580 5.050 4.470 -0.000 0.000 0.290 96 S C -0.215 174.410 174.600 0.042 0.000 1.150 96 S CA -1.161 57.077 58.200 0.063 0.000 1.058 96 S CB 1.734 65.011 63.200 0.129 0.000 1.032 96 S HN 0.323 nan 8.310 nan 0.000 0.510 97 R N 1.201 121.741 120.500 0.067 0.000 2.438 97 R HA 0.361 4.701 4.340 -0.000 0.000 0.287 97 R C 1.220 177.541 176.300 0.035 0.000 1.077 97 R CA -0.033 56.092 56.100 0.042 0.000 1.034 97 R CB 0.214 30.541 30.300 0.045 0.000 0.993 97 R HN 0.788 nan 8.270 nan 0.000 0.459 98 S N 2.180 117.891 115.700 0.019 0.000 2.383 98 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 98 S C 1.511 176.121 174.600 0.018 0.000 1.030 98 S CA 1.205 59.412 58.200 0.013 0.000 1.002 98 S CB -0.349 62.853 63.200 0.004 0.000 0.829 98 S HN 0.810 nan 8.310 nan 0.000 0.467 99 E N 3.071 123.282 120.200 0.019 0.000 2.038 99 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 99 E C 1.637 178.252 176.600 0.024 0.000 1.000 99 E CA 1.796 58.208 56.400 0.019 0.000 0.803 99 E CB -0.927 28.783 29.700 0.017 0.000 0.750 99 E HN 0.853 nan 8.360 nan 0.000 0.448 100 D N 0.814 121.234 120.400 0.033 0.000 2.323 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.209 100 D C 1.561 177.887 176.300 0.043 0.000 0.973 100 D CA 0.941 54.964 54.000 0.037 0.000 0.874 100 D CB -0.248 40.577 40.800 0.042 0.000 0.930 100 D HN 0.174 nan 8.370 nan 0.000 0.521 101 D N 0.465 120.894 120.400 0.048 0.000 2.182 101 D HA -0.223 4.417 4.640 -0.000 0.000 0.201 101 D C 1.830 178.147 176.300 0.028 0.000 0.986 101 D CA 1.326 55.354 54.000 0.046 0.000 0.847 101 D CB -0.039 40.784 40.800 0.039 0.000 0.942 101 D HN 0.323 nan 8.370 nan 0.000 0.467 102 Q N -0.599 119.214 119.800 0.021 0.000 2.137 102 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 102 Q C 2.318 178.327 176.000 0.015 0.000 0.960 102 Q CA 1.057 56.868 55.803 0.014 0.000 0.847 102 Q CB 0.049 28.793 28.738 0.010 0.000 0.915 102 Q HN 0.133 nan 8.270 nan 0.000 0.448 103 S N -0.064 115.648 115.700 0.019 0.000 2.356 103 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 103 S C 2.040 176.651 174.600 0.019 0.000 1.032 103 S CA 1.012 59.223 58.200 0.018 0.000 1.005 103 S CB -0.181 63.031 63.200 0.019 0.000 0.867 103 S HN 0.156 nan 8.310 nan 0.000 0.449 104 V N 1.688 121.616 119.914 0.023 0.000 2.282 104 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 104 V C 2.480 178.586 176.094 0.020 0.000 1.057 104 V CA 1.855 64.170 62.300 0.024 0.000 1.032 104 V CB -0.579 31.263 31.823 0.032 0.000 0.645 104 V HN 0.378 nan 8.190 nan 0.000 0.447 105 R N -0.893 119.616 120.500 0.016 0.000 2.096 105 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 105 R C 2.611 178.915 176.300 0.007 0.000 1.127 105 R CA 1.150 57.254 56.100 0.006 0.000 0.968 105 R CB -0.234 30.065 30.300 -0.001 0.000 0.861 105 R HN 0.359 nan 8.270 nan 0.000 0.440 106 R N 0.253 120.760 120.500 0.012 0.000 2.075 106 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 106 R C 2.159 178.475 176.300 0.026 0.000 1.126 106 R CA 1.341 57.451 56.100 0.016 0.000 0.963 106 R CB -0.216 30.093 30.300 0.016 0.000 0.858 106 R HN 0.171 nan 8.270 nan 0.000 0.435 107 Q N 0.361 120.176 119.800 0.025 0.000 2.084 107 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 107 Q C 2.024 178.051 176.000 0.044 0.000 0.978 107 Q CA 1.431 57.252 55.803 0.030 0.000 0.844 107 Q CB -0.173 28.578 28.738 0.021 0.000 0.898 107 Q HN 0.072 nan 8.270 nan 0.000 0.426 108 V N 1.148 121.086 119.914 0.040 0.000 2.295 108 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 108 V C 1.747 177.892 176.094 0.086 0.000 1.049 108 V CA 2.215 64.548 62.300 0.054 0.000 1.024 108 V CB -0.631 31.208 31.823 0.026 0.000 0.648 108 V HN 0.460 nan 8.190 nan 0.000 0.447 109 D N -0.219 120.212 120.400 0.052 0.000 2.123 109 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 109 D C 2.040 178.429 176.300 0.148 0.000 0.992 109 D CA 1.403 55.446 54.000 0.073 0.000 0.833 109 D CB -0.127 40.688 40.800 0.026 0.000 0.954 109 D HN 0.353 nan 8.370 nan 0.000 0.455 110 L N 1.005 122.288 121.223 0.100 0.000 1.994 110 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 110 L C 2.366 179.296 176.870 0.100 0.000 1.071 110 L CA 1.352 56.245 54.840 0.089 0.000 0.745 110 L CB -0.616 41.477 42.059 0.058 0.000 0.892 110 L HN -0.165 nan 8.230 nan 0.000 0.431 111 V N -0.497 119.477 119.914 0.100 0.000 2.392 111 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 111 V C 2.343 178.505 176.094 0.114 0.000 1.059 111 V CA 2.121 64.475 62.300 0.090 0.000 1.051 111 V CB -0.796 31.073 31.823 0.075 0.000 0.658 111 V HN 0.558 nan 8.190 nan 0.000 0.455 112 F N 1.117 121.077 119.950 0.017 0.000 2.134 112 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 112 F C 2.253 178.062 175.800 0.016 0.000 1.097 112 F CA 1.560 59.570 58.000 0.016 0.000 1.264 112 F CB -0.402 38.606 39.000 0.013 0.000 1.001 112 F HN 0.094 nan 8.300 nan 0.000 0.479 113 A N 0.641 123.552 122.820 0.152 0.000 1.858 113 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 113 A C 2.255 179.817 177.584 -0.035 0.000 1.190 113 A CA 1.693 53.764 52.037 0.057 0.000 0.617 113 A CB -0.639 18.422 19.000 0.102 0.000 0.827 113 A HN 0.274 nan 8.150 nan 0.000 0.443 114 K N -0.077 120.322 120.400 -0.002 0.000 2.063 114 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 114 K C 1.946 178.520 176.600 -0.043 0.000 1.048 114 K CA 1.216 57.500 56.287 -0.005 0.000 0.928 114 K CB -0.856 31.662 32.500 0.031 0.000 0.713 114 K HN 0.546 nan 8.250 nan 0.000 0.442 115 L N 0.722 121.900 121.223 -0.075 0.000 2.017 115 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 115 L C 2.465 179.222 176.870 -0.187 0.000 1.073 115 L CA 1.436 56.209 54.840 -0.111 0.000 0.745 115 L CB -0.707 41.278 42.059 -0.122 0.000 0.894 115 L HN 0.191 nan 8.230 nan 0.000 0.432 116 T N -0.241 114.131 114.554 -0.304 0.000 2.708 116 T HA -0.197 4.152 4.350 -0.000 0.000 0.266 116 T C 1.984 176.582 174.700 -0.170 0.000 1.037 116 T CA 1.358 63.267 62.100 -0.318 0.000 1.146 116 T CB -0.298 68.289 68.868 -0.469 0.000 0.865 116 T HN 0.455 nan 8.240 nan 0.000 0.435 117 A N 1.363 124.111 122.820 -0.121 0.000 1.917 117 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 117 A C 2.242 179.778 177.584 -0.080 0.000 1.182 117 A CA 1.558 53.551 52.037 -0.074 0.000 0.633 117 A CB -0.851 18.123 19.000 -0.043 0.000 0.819 117 A HN 0.404 nan 8.150 nan 0.000 0.448 118 L N -0.687 120.481 121.223 -0.093 0.000 2.027 118 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 118 L C 2.410 179.186 176.870 -0.157 0.000 1.074 118 L CA 2.057 56.828 54.840 -0.115 0.000 0.745 118 L CB -0.672 41.324 42.059 -0.105 0.000 0.898 118 L HN 0.445 nan 8.230 nan 0.000 0.433 119 M N -0.526 118.984 119.600 -0.149 0.000 2.446 119 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 119 M C 1.308 177.542 176.300 -0.111 0.000 1.066 119 M CA 1.035 56.250 55.300 -0.142 0.000 1.087 119 M CB -0.357 32.169 32.600 -0.123 0.000 1.406 119 M HN 0.336 nan 8.290 nan 0.000 0.459 120 N N -0.010 118.632 118.700 -0.098 0.000 2.409 120 N HA 0.119 4.859 4.740 -0.000 0.000 0.174 120 N C 1.608 177.080 175.510 -0.063 0.000 1.037 120 N CA 0.893 53.901 53.050 -0.070 0.000 0.898 120 N CB -0.045 38.407 38.487 -0.058 0.000 1.010 120 N HN 0.251 nan 8.380 nan 0.000 0.445 121 A N 0.923 123.698 122.820 -0.075 0.000 1.969 121 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 121 A C 1.934 179.477 177.584 -0.067 0.000 1.169 121 A CA 0.785 52.784 52.037 -0.064 0.000 0.635 121 A CB -0.501 18.459 19.000 -0.067 0.000 0.810 121 A HN 0.217 nan 8.150 nan 0.000 0.445 122 L N -1.619 119.545 121.223 -0.098 0.000 2.599 122 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 122 L C 0.372 177.214 176.870 -0.047 0.000 1.141 122 L CA -0.180 54.609 54.840 -0.084 0.000 0.877 122 L CB -0.394 41.581 42.059 -0.140 0.000 1.009 122 L HN 0.305 nan 8.230 nan 0.000 0.447 123 R N 0.000 120.473 120.500 -0.044 0.000 2.786 123 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 123 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 123 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535