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 1rbo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 2.648 122.487 119.800 0.065 0.000 2.245 2 Q HA 0.669 5.008 4.340 -0.001 0.000 0.256 2 Q C -0.947 175.120 176.000 0.111 0.000 0.942 2 Q CA -0.954 54.898 55.803 0.082 0.000 0.896 2 Q CB 3.010 31.810 28.738 0.104 0.000 1.272 2 Q HN 0.566 nan 8.270 nan 0.000 0.442 3 V N 2.243 122.216 119.914 0.099 0.000 2.407 3 V HA 0.128 4.248 4.120 -0.001 0.000 0.278 3 V C -0.320 175.876 176.094 0.169 0.000 1.037 3 V CA -0.715 61.656 62.300 0.118 0.000 0.900 3 V CB 0.726 32.587 31.823 0.063 0.000 0.983 3 V HN 0.724 nan 8.190 nan 0.000 0.459 4 W N 7.291 128.599 121.300 0.013 0.000 2.381 4 W HA 0.208 4.867 4.660 -0.001 0.000 0.321 4 W C -2.141 174.384 176.519 0.010 0.000 1.407 4 W CA -1.439 55.917 57.345 0.019 0.000 1.274 4 W CB 0.969 30.447 29.460 0.030 0.000 1.310 4 W HN 0.464 nan 8.180 nan 0.000 0.551 5 P HA -0.051 nan 4.420 nan 0.000 0.269 5 P C 0.296 177.402 177.300 -0.324 0.000 1.211 5 P CA 0.215 63.064 63.100 -0.418 0.000 0.781 5 P CB 0.935 32.327 31.700 -0.513 0.000 0.877 6 I N 0.364 120.829 120.570 -0.175 0.000 3.883 6 I HA 0.141 4.310 4.170 -0.001 0.000 0.305 6 I C 0.382 176.436 176.117 -0.105 0.000 1.247 6 I CA 0.468 61.710 61.300 -0.097 0.000 1.350 6 I CB 0.231 38.202 38.000 -0.048 0.000 1.194 6 I HN 0.169 nan 8.210 nan 0.000 0.441 7 L N 1.600 122.750 121.223 -0.121 0.000 2.325 7 L HA 0.332 4.671 4.340 -0.001 0.000 0.279 7 L C 0.051 176.849 176.870 -0.120 0.000 1.054 7 L CA -0.688 54.089 54.840 -0.105 0.000 0.804 7 L CB 0.606 42.613 42.059 -0.086 0.000 1.200 7 L HN 0.213 nan 8.230 nan 0.000 0.436 8 N N 2.884 121.523 118.700 -0.102 0.000 2.727 8 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 8 N C -0.298 175.153 175.510 -0.098 0.000 1.048 8 N CA 0.576 53.571 53.050 -0.091 0.000 0.714 8 N CB -0.708 37.726 38.487 -0.089 0.000 0.959 8 N HN 0.532 nan 8.380 nan 0.000 0.544 9 L N -0.654 120.494 121.223 -0.126 0.000 3.154 9 L HA 0.141 4.480 4.340 -0.001 0.000 0.266 9 L C 0.511 177.299 176.870 -0.136 0.000 1.300 9 L CA -0.225 54.532 54.840 -0.139 0.000 1.028 9 L CB 0.248 42.181 42.059 -0.211 0.000 1.412 9 L HN -0.046 nan 8.230 nan 0.000 0.564 10 K N 1.414 121.709 120.400 -0.174 0.000 2.436 10 K HA 0.169 4.488 4.320 -0.001 0.000 0.275 10 K C 0.124 176.504 176.600 -0.366 0.000 0.999 10 K CA 0.056 56.123 56.287 -0.365 0.000 0.980 10 K CB 1.170 33.300 32.500 -0.617 0.000 0.919 10 K HN 0.004 nan 8.250 nan 0.000 0.484 11 K N 1.585 121.723 120.400 -0.437 0.000 2.313 11 K HA 0.342 4.661 4.320 -0.001 0.000 0.235 11 K C -0.163 176.079 176.600 -0.596 0.000 1.035 11 K CA -0.666 55.387 56.287 -0.391 0.000 0.868 11 K CB 0.902 33.315 32.500 -0.145 0.000 1.232 11 K HN 0.442 nan 8.250 nan 0.000 0.459 12 Y N 0.762 121.160 120.300 0.164 0.000 2.666 12 Y HA 0.152 4.702 4.550 -0.001 0.000 0.264 12 Y C 0.179 176.139 175.900 0.101 0.000 1.054 12 Y CA -0.433 57.755 58.100 0.146 0.000 1.121 12 Y CB 0.467 39.020 38.460 0.155 0.000 1.190 12 Y HN 0.548 nan 8.280 nan 0.000 0.587 13 E N -0.997 119.305 120.200 0.171 0.000 3.395 13 E HA -0.202 4.148 4.350 -0.001 0.000 0.254 13 E C -0.208 176.496 176.600 0.173 0.000 1.446 13 E CA 1.123 57.601 56.400 0.129 0.000 2.083 13 E CB -0.982 28.741 29.700 0.039 0.000 2.051 13 E HN 0.309 nan 8.360 nan 0.000 0.502 14 T N 2.101 116.728 114.554 0.122 0.000 2.800 14 T HA 0.211 4.560 4.350 -0.001 0.000 0.283 14 T C 1.483 176.277 174.700 0.157 0.000 0.999 14 T CA 1.317 63.490 62.100 0.123 0.000 1.176 14 T CB -0.322 68.600 68.868 0.090 0.000 0.973 14 T HN 0.440 nan 8.240 nan 0.000 0.519 15 L N 1.373 122.673 121.223 0.129 0.000 4.383 15 L HA -0.260 4.079 4.340 -0.001 0.000 0.402 15 L C 2.018 178.987 176.870 0.165 0.000 0.803 15 L CA 0.947 55.849 54.840 0.103 0.000 2.175 15 L CB -2.234 39.836 42.059 0.018 0.000 1.434 15 L HN 0.777 nan 8.230 nan 0.000 0.591 16 S N -1.304 114.540 115.700 0.240 0.000 2.555 16 S HA -0.015 4.455 4.470 -0.001 0.000 0.230 16 S C 1.161 175.850 174.600 0.149 0.000 0.978 16 S CA 0.905 59.247 58.200 0.237 0.000 0.934 16 S CB -0.268 63.121 63.200 0.314 0.000 0.766 16 S HN 0.577 nan 8.310 nan 0.000 0.533 17 Y N 1.203 121.576 120.300 0.121 0.000 2.457 17 Y HA 0.509 5.058 4.550 -0.001 0.000 0.263 17 Y C 0.749 176.707 175.900 0.097 0.000 1.164 17 Y CA -0.577 57.595 58.100 0.120 0.000 1.274 17 Y CB 0.091 38.594 38.460 0.072 0.000 1.097 17 Y HN 0.224 nan 8.280 nan 0.000 0.523 18 L N 0.336 121.669 121.223 0.184 0.000 2.400 18 L HA 0.418 4.757 4.340 -0.001 0.000 0.264 18 L C -1.984 174.940 176.870 0.089 0.000 1.061 18 L CA -2.222 52.687 54.840 0.115 0.000 0.799 18 L CB 0.483 42.585 42.059 0.071 0.000 1.240 18 L HN -0.134 nan 8.230 nan 0.000 0.461 19 P HA 0.105 nan 4.420 nan 0.000 0.269 19 P C -2.442 174.886 177.300 0.046 0.000 1.215 19 P CA -0.752 62.380 63.100 0.054 0.000 0.780 19 P CB -0.338 31.386 31.700 0.041 0.000 0.898 20 P HA -0.017 nan 4.420 nan 0.000 0.264 20 P C -0.343 176.975 177.300 0.030 0.000 1.183 20 P CA 0.456 63.580 63.100 0.040 0.000 0.763 20 P CB 0.361 32.081 31.700 0.034 0.000 0.807 21 L N 2.518 123.759 121.223 0.031 0.000 2.453 21 L HA 0.106 4.446 4.340 -0.001 0.000 0.272 21 L C 1.676 178.561 176.870 0.026 0.000 1.182 21 L CA -0.108 54.742 54.840 0.016 0.000 0.858 21 L CB -0.098 41.965 42.059 0.006 0.000 1.120 21 L HN 0.494 nan 8.230 nan 0.000 0.474 22 T N -1.508 113.056 114.554 0.017 0.000 2.788 22 T HA 0.111 4.460 4.350 -0.001 0.000 0.280 22 T C 1.252 175.969 174.700 0.027 0.000 0.984 22 T CA -0.488 61.625 62.100 0.021 0.000 0.972 22 T CB 1.062 69.938 68.868 0.014 0.000 1.039 22 T HN 0.615 nan 8.240 nan 0.000 0.530 23 T N 0.892 115.464 114.554 0.030 0.000 2.665 23 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 23 T C 1.497 176.216 174.700 0.032 0.000 1.035 23 T CA 1.766 63.887 62.100 0.035 0.000 1.151 23 T CB -0.575 68.310 68.868 0.029 0.000 0.862 23 T HN 0.656 nan 8.240 nan 0.000 0.438 24 D N 1.009 121.422 120.400 0.021 0.000 2.144 24 D HA -0.054 4.586 4.640 -0.001 0.000 0.200 24 D C 2.387 178.693 176.300 0.010 0.000 0.978 24 D CA 0.918 54.928 54.000 0.017 0.000 0.833 24 D CB -0.270 40.537 40.800 0.011 0.000 0.961 24 D HN 0.494 nan 8.370 nan 0.000 0.470 25 Q N -0.110 119.691 119.800 0.000 0.000 2.119 25 Q HA -0.098 4.241 4.340 -0.001 0.000 0.201 25 Q C 2.226 178.205 176.000 -0.035 0.000 0.972 25 Q CA 0.498 56.287 55.803 -0.024 0.000 0.847 25 Q CB -0.038 28.681 28.738 -0.032 0.000 0.903 25 Q HN 0.183 nan 8.270 nan 0.000 0.433 26 L N 0.654 121.879 121.223 0.004 0.000 2.027 26 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 26 L C 2.215 179.132 176.870 0.078 0.000 1.074 26 L CA 1.999 56.867 54.840 0.046 0.000 0.745 26 L CB -0.695 41.432 42.059 0.113 0.000 0.898 26 L HN 0.115 nan 8.230 nan 0.000 0.433 27 A N -0.548 122.313 122.820 0.067 0.000 1.940 27 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 27 A C 2.319 179.945 177.584 0.069 0.000 1.176 27 A CA 1.577 53.657 52.037 0.073 0.000 0.631 27 A CB -0.569 18.462 19.000 0.052 0.000 0.814 27 A HN 0.437 nan 8.150 nan 0.000 0.446 28 R N -0.536 119.987 120.500 0.038 0.000 2.096 28 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 28 R C 2.187 178.523 176.300 0.060 0.000 1.127 28 R CA 1.310 57.430 56.100 0.034 0.000 0.968 28 R CB -0.619 29.679 30.300 -0.004 0.000 0.861 28 R HN 0.606 nan 8.270 nan 0.000 0.440 29 Q N 0.212 120.023 119.800 0.018 0.000 2.079 29 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 29 Q C 2.278 178.428 176.000 0.250 0.000 0.974 29 Q CA 1.080 56.903 55.803 0.035 0.000 0.840 29 Q CB -0.384 28.153 28.738 -0.334 0.000 0.898 29 Q HN 0.149 nan 8.270 nan 0.000 0.430 30 V N 1.636 121.694 119.914 0.241 0.000 2.427 30 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 30 V C 1.891 178.086 176.094 0.168 0.000 1.051 30 V CA 1.768 64.210 62.300 0.238 0.000 1.048 30 V CB -0.477 31.459 31.823 0.189 0.000 0.666 30 V HN 0.232 nan 8.190 nan 0.000 0.456 31 D N -0.845 119.636 120.400 0.135 0.000 2.117 31 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 31 D C 1.962 178.320 176.300 0.096 0.000 0.987 31 D CA 1.560 55.616 54.000 0.093 0.000 0.829 31 D CB -0.181 40.665 40.800 0.078 0.000 0.961 31 D HN 0.577 nan 8.370 nan 0.000 0.460 32 Y N 1.778 122.091 120.300 0.021 0.000 2.128 32 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 32 Y C 2.089 177.974 175.900 -0.025 0.000 1.154 32 Y CA 1.297 59.395 58.100 -0.002 0.000 1.149 32 Y CB -0.541 37.943 38.460 0.040 0.000 0.976 32 Y HN -0.010 nan 8.280 nan 0.000 0.505 33 L N 0.418 121.657 121.223 0.026 0.000 2.017 33 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 33 L C 1.947 178.740 176.870 -0.129 0.000 1.073 33 L CA 1.875 56.737 54.840 0.037 0.000 0.745 33 L CB -1.337 40.908 42.059 0.310 0.000 0.894 33 L HN 0.362 nan 8.230 nan 0.000 0.432 34 L N -0.046 121.141 121.223 -0.059 0.000 2.093 34 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 34 L C 2.305 179.068 176.870 -0.177 0.000 1.085 34 L CA 0.948 55.744 54.840 -0.073 0.000 0.755 34 L CB -0.836 41.219 42.059 -0.007 0.000 0.904 34 L HN 0.360 nan 8.230 nan 0.000 0.435 35 N N 0.202 118.773 118.700 -0.215 0.000 2.289 35 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 35 N C 1.266 176.540 175.510 -0.393 0.000 1.016 35 N CA 0.939 53.849 53.050 -0.233 0.000 0.872 35 N CB -0.326 38.062 38.487 -0.164 0.000 0.973 35 N HN 0.374 nan 8.380 nan 0.000 0.433 36 N N 1.181 119.453 118.700 -0.715 0.000 2.383 36 N HA 0.001 4.741 4.740 -0.001 0.000 0.192 36 N C -0.251 174.710 175.510 -0.915 0.000 1.141 36 N CA 0.195 52.604 53.050 -1.069 0.000 0.851 36 N CB 0.362 37.511 38.487 -2.230 0.000 0.976 36 N HN 0.019 nan 8.380 nan 0.000 0.465 37 K N -0.514 119.586 120.400 -0.499 0.000 3.230 37 K HA -0.150 4.170 4.320 -0.001 0.000 0.285 37 K C -0.663 175.909 176.600 -0.046 0.000 1.196 37 K CA 0.587 56.747 56.287 -0.212 0.000 0.838 37 K CB -1.916 30.508 32.500 -0.125 0.000 1.262 37 K HN 0.287 nan 8.250 nan 0.000 0.492 38 W N 0.420 121.717 121.300 -0.005 0.000 2.303 38 W HA 0.394 5.053 4.660 -0.002 0.000 0.334 38 W C 0.853 177.408 176.519 0.059 0.000 1.197 38 W CA -1.075 56.289 57.345 0.032 0.000 1.262 38 W CB 0.538 29.994 29.460 -0.007 0.000 1.153 38 W HN -0.260 nan 8.180 nan 0.000 0.596 39 V N 5.297 125.428 119.914 0.362 0.000 2.385 39 V HA 0.158 4.277 4.120 -0.001 0.000 0.269 39 V C -1.649 174.550 176.094 0.175 0.000 1.043 39 V CA -1.762 60.678 62.300 0.234 0.000 0.906 39 V CB 0.655 32.614 31.823 0.228 0.000 0.995 39 V HN 0.208 nan 8.190 nan 0.000 0.467 40 P HA 0.338 nan 4.420 nan 0.000 0.277 40 P C -0.673 176.637 177.300 0.016 0.000 1.240 40 P CA -0.300 62.825 63.100 0.041 0.000 0.798 40 P CB 1.443 33.177 31.700 0.056 0.000 0.979 41 C N 3.283 122.572 119.300 -0.019 0.000 3.090 41 C HA 0.592 5.052 4.460 -0.001 0.000 0.347 41 C C -1.564 173.439 174.990 0.021 0.000 1.147 41 C CA -0.448 58.592 59.018 0.036 0.000 1.305 41 C CB 0.602 28.411 27.740 0.114 0.000 1.692 41 C HN 0.399 nan 8.230 nan 0.000 0.506 42 L N 3.949 125.252 121.223 0.133 0.000 2.331 42 L HA 0.724 5.064 4.340 -0.001 0.000 0.275 42 L C 0.025 177.050 176.870 0.259 0.000 1.022 42 L CA 0.322 55.252 54.840 0.149 0.000 0.812 42 L CB 1.639 43.796 42.059 0.163 0.000 1.257 42 L HN 0.689 nan 8.230 nan 0.000 0.435 43 E N 2.026 122.377 120.200 0.250 0.000 2.340 43 E HA 0.632 4.981 4.350 -0.001 0.000 0.273 43 E C -1.606 175.270 176.600 0.459 0.000 0.891 43 E CA -0.620 55.968 56.400 0.314 0.000 0.757 43 E CB 2.735 32.575 29.700 0.234 0.000 1.231 43 E HN 0.352 nan 8.360 nan 0.000 0.439 44 F N -0.312 119.771 119.950 0.222 0.000 2.613 44 F HA 0.810 5.336 4.527 -0.002 0.000 0.314 44 F C -0.923 174.719 175.800 -0.263 0.000 1.075 44 F CA -1.066 56.933 58.000 -0.002 0.000 0.945 44 F CB 1.784 40.685 39.000 -0.165 0.000 1.310 44 F HN 0.277 nan 8.300 nan 0.000 0.467 45 E N 0.051 119.935 120.200 -0.526 0.000 2.304 45 E HA 0.410 4.760 4.350 -0.001 0.000 0.277 45 E C -0.492 175.904 176.600 -0.340 0.000 0.898 45 E CA -0.115 55.837 56.400 -0.746 0.000 0.764 45 E CB 2.013 30.642 29.700 -1.785 0.000 1.216 45 E HN 0.797 nan 8.360 nan 0.000 0.419 46 T N 0.102 114.553 114.554 -0.172 0.000 3.018 46 T HA 0.181 4.530 4.350 -0.001 0.000 0.246 46 T C 0.621 175.272 174.700 -0.081 0.000 1.026 46 T CA 0.603 62.672 62.100 -0.052 0.000 1.081 46 T CB -0.026 68.880 68.868 0.064 0.000 0.970 46 T HN 0.291 nan 8.240 nan 0.000 0.475 47 D N 0.822 121.139 120.400 -0.139 0.000 2.259 47 D HA 0.132 4.771 4.640 -0.001 0.000 0.216 47 D C -0.007 176.015 176.300 -0.462 0.000 0.961 47 D CA 0.778 54.619 54.000 -0.265 0.000 0.878 47 D CB 0.161 40.808 40.800 -0.254 0.000 1.009 47 D HN 0.546 nan 8.370 nan 0.000 0.490 48 H N -1.206 117.802 119.070 -0.103 0.000 2.675 48 H HA 0.438 4.993 4.556 -0.001 0.000 0.258 48 H C 0.957 176.163 175.328 -0.203 0.000 1.271 48 H CA -0.395 55.601 56.048 -0.087 0.000 1.462 48 H CB 1.568 31.356 29.762 0.042 0.000 1.467 48 H HN 0.036 nan 8.280 nan 0.000 0.501 49 G N 1.831 110.414 108.800 -0.362 0.000 2.598 49 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.215 49 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.215 49 G C -0.124 174.100 174.900 -1.128 0.000 1.131 49 G CA 0.484 44.944 45.100 -1.067 0.000 0.785 49 G HN 0.267 nan 8.290 nan 0.000 0.539 50 F N -1.685 118.304 119.950 0.066 0.000 2.603 50 F HA 0.519 5.046 4.527 -0.000 0.000 0.317 50 F C 0.112 176.056 175.800 0.240 0.000 1.066 50 F CA -1.347 56.712 58.000 0.099 0.000 0.941 50 F CB 1.539 40.554 39.000 0.025 0.000 1.291 50 F HN -0.280 nan 8.300 nan 0.000 0.472 51 V N 2.431 122.543 119.914 0.330 0.000 2.872 51 V HA 0.123 4.242 4.120 -0.001 0.000 0.307 51 V C -0.631 175.686 176.094 0.371 0.000 1.072 51 V CA 0.393 62.837 62.300 0.240 0.000 1.148 51 V CB 0.314 32.145 31.823 0.014 0.000 0.954 51 V HN 0.726 nan 8.190 nan 0.000 0.490 52 Y N 2.693 123.072 120.300 0.131 0.000 2.744 52 Y HA 0.774 5.323 4.550 -0.002 0.000 0.330 52 Y C -0.653 175.337 175.900 0.151 0.000 1.263 52 Y CA -2.042 56.135 58.100 0.128 0.000 1.065 52 Y CB 1.482 39.995 38.460 0.088 0.000 1.306 52 Y HN 0.344 nan 8.280 nan 0.000 0.459 53 R N 1.072 121.654 120.500 0.137 0.000 2.545 53 R HA 0.235 4.575 4.340 -0.001 0.000 0.289 53 R C -0.158 176.187 176.300 0.075 0.000 1.327 53 R CA -0.343 55.792 56.100 0.060 0.000 1.040 53 R CB 1.625 31.980 30.300 0.092 0.000 1.176 53 R HN 0.988 nan 8.270 nan 0.000 0.518 54 E N 0.695 120.891 120.200 -0.008 0.000 2.256 54 E HA -0.000 4.349 4.350 -0.001 0.000 0.198 54 E C 0.449 176.891 176.600 -0.263 0.000 0.908 54 E CA 0.506 56.834 56.400 -0.120 0.000 0.915 54 E CB 0.395 29.986 29.700 -0.181 0.000 0.890 54 E HN 0.629 nan 8.360 nan 0.000 0.484 55 H N -1.212 117.923 119.070 0.107 0.000 2.551 55 H HA 0.277 4.833 4.556 -0.001 0.000 0.266 55 H C 0.208 175.489 175.328 -0.079 0.000 0.964 55 H CA 0.755 56.822 56.048 0.031 0.000 1.180 55 H CB 0.474 30.268 29.762 0.055 0.000 1.408 55 H HN 0.033 nan 8.280 nan 0.000 0.563 56 H N -0.801 118.116 119.070 -0.254 0.000 3.024 56 H HA 0.166 4.721 4.556 -0.001 0.000 0.324 56 H C -0.641 174.565 175.328 -0.203 0.000 1.347 56 H CA -0.551 55.236 56.048 -0.435 0.000 1.182 56 H CB 1.365 30.476 29.762 -1.085 0.000 1.889 56 H HN 0.147 nan 8.280 nan 0.000 0.528 57 N N 1.151 119.617 118.700 -0.390 0.000 2.194 57 N HA 0.019 4.759 4.740 -0.001 0.000 0.231 57 N C -0.091 175.299 175.510 -0.199 0.000 1.247 57 N CA 0.036 52.960 53.050 -0.211 0.000 0.884 57 N CB 1.209 39.587 38.487 -0.182 0.000 1.146 57 N HN 0.450 nan 8.380 nan 0.000 0.516 58 S N 1.273 116.860 115.700 -0.188 0.000 2.600 58 S HA 0.365 4.835 4.470 -0.001 0.000 0.265 58 S C -2.626 171.959 174.600 -0.026 0.000 1.325 58 S CA -0.943 57.223 58.200 -0.057 0.000 1.002 58 S CB 0.492 63.743 63.200 0.085 0.000 0.921 58 S HN -0.088 nan 8.310 nan 0.000 0.554 59 P HA 0.233 nan 4.420 nan 0.000 0.262 59 P C 1.057 178.344 177.300 -0.021 0.000 1.182 59 P CA 1.415 64.499 63.100 -0.026 0.000 0.761 59 P CB -0.032 31.670 31.700 0.002 0.000 0.795 60 G N 1.700 110.460 108.800 -0.067 0.000 2.184 60 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 60 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 60 G C -0.175 174.653 174.900 -0.120 0.000 0.975 60 G CA -0.111 44.983 45.100 -0.011 0.000 0.642 60 G HN 0.575 nan 8.290 nan 0.000 0.536 61 Y N 0.726 120.805 120.300 -0.369 0.000 2.326 61 Y HA 0.660 5.209 4.550 -0.001 0.000 0.337 61 Y C -0.332 175.192 175.900 -0.626 0.000 1.023 61 Y CA -1.259 56.662 58.100 -0.299 0.000 1.143 61 Y CB 0.694 39.096 38.460 -0.097 0.000 1.183 61 Y HN 0.164 nan 8.280 nan 0.000 0.485 62 Y N 3.276 123.193 120.300 -0.637 0.000 2.544 62 Y HA 0.311 4.860 4.550 -0.001 0.000 0.342 62 Y C -0.560 174.957 175.900 -0.639 0.000 1.062 62 Y CA -1.385 56.468 58.100 -0.412 0.000 1.023 62 Y CB 1.527 39.836 38.460 -0.251 0.000 1.308 62 Y HN 0.512 nan 8.280 nan 0.000 0.457 63 D N 0.371 120.543 120.400 -0.379 0.000 2.277 63 D HA 0.450 5.090 4.640 -0.001 0.000 0.250 63 D C 0.884 176.889 176.300 -0.492 0.000 1.032 63 D CA 0.870 54.548 54.000 -0.536 0.000 0.947 63 D CB 1.797 42.042 40.800 -0.925 0.000 1.159 63 D HN 0.889 nan 8.370 nan 0.000 0.460 64 G N 1.018 109.708 108.800 -0.183 0.000 2.176 64 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.253 64 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.253 64 G C 1.117 176.087 174.900 0.117 0.000 0.979 64 G CA 0.266 45.457 45.100 0.152 0.000 0.641 64 G HN 0.497 nan 8.290 nan 0.000 0.530 65 R N -1.201 119.250 120.500 -0.082 0.000 2.075 65 R HA 0.141 4.481 4.340 -0.001 0.000 0.226 65 R C 0.503 176.670 176.300 -0.222 0.000 1.114 65 R CA 0.721 56.677 56.100 -0.239 0.000 0.972 65 R CB -0.011 30.050 30.300 -0.398 0.000 0.869 65 R HN 0.391 nan 8.270 nan 0.000 0.437 66 Y N -0.206 120.106 120.300 0.021 0.000 2.377 66 Y HA -0.006 4.545 4.550 0.000 0.000 0.330 66 Y C 0.262 176.330 175.900 0.280 0.000 1.108 66 Y CA -0.458 57.683 58.100 0.068 0.000 1.308 66 Y CB 0.319 38.804 38.460 0.042 0.000 1.216 66 Y HN -0.025 nan 8.280 nan 0.000 0.518 67 W N 0.475 121.826 121.300 0.084 0.000 2.941 67 W HA 0.486 5.146 4.660 -0.001 0.000 0.352 67 W C -0.070 176.360 176.519 -0.148 0.000 1.368 67 W CA -1.364 55.946 57.345 -0.059 0.000 1.232 67 W CB 0.610 30.012 29.460 -0.096 0.000 1.586 67 W HN 0.269 nan 8.180 nan 0.000 0.649 68 T N 1.284 115.721 114.554 -0.195 0.000 2.837 68 T HA 0.468 4.818 4.350 -0.001 0.000 0.285 68 T C -0.194 174.301 174.700 -0.342 0.000 0.984 68 T CA -0.690 61.174 62.100 -0.393 0.000 1.049 68 T CB 0.369 68.912 68.868 -0.543 0.000 0.947 68 T HN 0.386 nan 8.240 nan 0.000 0.472 69 M N 6.063 125.629 119.600 -0.056 0.000 2.217 69 M HA 0.219 4.698 4.480 -0.001 0.000 0.352 69 M C -0.354 176.144 176.300 0.330 0.000 1.376 69 M CA -0.571 54.808 55.300 0.132 0.000 1.107 69 M CB 0.343 33.007 32.600 0.106 0.000 1.723 69 M HN 0.777 nan 8.290 nan 0.000 0.461 70 W N 8.849 130.319 121.300 0.283 0.000 2.387 70 W HA 0.190 4.852 4.660 0.002 0.000 0.310 70 W C -0.090 176.525 176.519 0.160 0.000 1.181 70 W CA -0.252 57.280 57.345 0.311 0.000 1.333 70 W CB 0.469 30.073 29.460 0.240 0.000 1.286 70 W HN 0.911 nan 8.180 nan 0.000 0.455 71 K N 1.898 122.086 120.400 -0.353 0.000 1.795 71 K HA -0.306 4.013 4.320 -0.001 0.000 0.138 71 K C -0.352 176.204 176.600 -0.073 0.000 1.027 71 K CA 1.572 57.678 56.287 -0.302 0.000 0.303 71 K CB -1.364 30.885 32.500 -0.418 0.000 0.699 71 K HN 0.537 nan 8.250 nan 0.000 0.789 72 L N 0.658 121.861 121.223 -0.033 0.000 2.359 72 L HA 0.485 4.824 4.340 -0.001 0.000 0.256 72 L C -2.493 174.354 176.870 -0.038 0.000 1.026 72 L CA -2.259 52.584 54.840 0.004 0.000 0.828 72 L CB 1.967 44.047 42.059 0.036 0.000 1.406 72 L HN 0.299 nan 8.230 nan 0.000 0.413 73 P HA 0.135 nan 4.420 nan 0.000 0.267 73 P C -0.699 176.313 177.300 -0.480 0.000 1.200 73 P CA 0.151 63.061 63.100 -0.316 0.000 0.772 73 P CB 0.356 31.679 31.700 -0.628 0.000 0.855 74 M N 2.402 121.833 119.600 -0.282 0.000 3.422 74 M HA 0.219 4.699 4.480 -0.001 0.000 0.248 74 M C -0.506 175.718 176.300 -0.127 0.000 1.433 74 M CA -0.233 54.981 55.300 -0.144 0.000 1.592 74 M CB -0.807 31.785 32.600 -0.014 0.000 1.078 74 M HN 0.169 nan 8.290 nan 0.000 0.578 75 F N 1.116 121.115 119.950 0.082 0.000 2.608 75 F HA 0.265 4.791 4.527 -0.002 0.000 0.380 75 F C 1.606 177.439 175.800 0.054 0.000 1.083 75 F CA 1.131 59.171 58.000 0.066 0.000 1.266 75 F CB -0.035 38.989 39.000 0.041 0.000 1.076 75 F HN 0.794 nan 8.300 nan 0.000 0.574 76 G N 1.015 109.952 108.800 0.228 0.000 2.179 76 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 76 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 76 G C 0.372 175.329 174.900 0.095 0.000 0.977 76 G CA -0.205 44.978 45.100 0.139 0.000 0.641 76 G HN 0.976 nan 8.290 nan 0.000 0.533 77 C N 2.246 121.598 119.300 0.087 0.000 2.634 77 C HA 0.588 5.047 4.460 -0.001 0.000 0.418 77 C C 1.945 176.966 174.990 0.053 0.000 1.373 77 C CA 1.531 60.587 59.018 0.063 0.000 1.756 77 C CB -0.008 27.766 27.740 0.056 0.000 2.589 77 C HN 0.960 nan 8.230 nan 0.000 0.602 78 T N -0.008 114.572 114.554 0.043 0.000 3.058 78 T HA 0.214 4.563 4.350 -0.001 0.000 0.278 78 T C -0.494 174.223 174.700 0.028 0.000 0.974 78 T CA -0.059 62.060 62.100 0.031 0.000 0.893 78 T CB -0.125 68.758 68.868 0.025 0.000 1.138 78 T HN 0.735 nan 8.240 nan 0.000 0.529 79 D N 1.518 121.940 120.400 0.035 0.000 2.492 79 D HA 0.454 5.093 4.640 -0.001 0.000 0.248 79 D C -2.107 174.219 176.300 0.043 0.000 1.101 79 D CA -2.518 51.503 54.000 0.035 0.000 0.840 79 D CB 2.420 43.239 40.800 0.033 0.000 1.209 79 D HN -0.204 nan 8.370 nan 0.000 0.524 80 P HA -0.096 nan 4.420 nan 0.000 0.218 80 P C 0.975 178.306 177.300 0.053 0.000 1.148 80 P CA 1.238 64.372 63.100 0.056 0.000 0.822 80 P CB 0.239 31.973 31.700 0.057 0.000 0.784 81 A N -0.285 122.561 122.820 0.043 0.000 1.972 81 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 81 A C 2.183 179.792 177.584 0.041 0.000 1.169 81 A CA 1.596 53.656 52.037 0.038 0.000 0.635 81 A CB -1.192 17.827 19.000 0.032 0.000 0.810 81 A HN 0.233 nan 8.150 nan 0.000 0.446 82 Q N -0.460 119.367 119.800 0.046 0.000 2.084 82 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 82 Q C 2.108 178.144 176.000 0.060 0.000 0.978 82 Q CA 1.691 57.525 55.803 0.053 0.000 0.844 82 Q CB -0.419 28.352 28.738 0.054 0.000 0.898 82 Q HN 0.514 nan 8.270 nan 0.000 0.426 83 V N 1.185 121.135 119.914 0.060 0.000 2.307 83 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 83 V C 2.179 178.299 176.094 0.043 0.000 1.045 83 V CA 1.561 63.897 62.300 0.060 0.000 1.024 83 V CB -0.588 31.275 31.823 0.067 0.000 0.651 83 V HN 0.339 nan 8.190 nan 0.000 0.449 84 L N 0.194 121.442 121.223 0.043 0.000 2.191 84 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 84 L C 2.499 179.372 176.870 0.004 0.000 1.103 84 L CA 1.338 56.194 54.840 0.027 0.000 0.769 84 L CB -0.749 41.332 42.059 0.037 0.000 0.908 84 L HN 0.418 nan 8.230 nan 0.000 0.438 85 N N -0.046 118.665 118.700 0.019 0.000 2.106 85 N HA -0.169 4.571 4.740 -0.001 0.000 0.188 85 N C 1.764 177.283 175.510 0.014 0.000 1.029 85 N CA 1.118 54.178 53.050 0.017 0.000 0.848 85 N CB 0.133 38.642 38.487 0.037 0.000 1.007 85 N HN 0.289 nan 8.380 nan 0.000 0.423 86 E N 1.141 121.370 120.200 0.048 0.000 2.110 86 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 86 E C 2.004 178.514 176.600 -0.149 0.000 0.988 86 E CA 0.331 56.780 56.400 0.082 0.000 0.804 86 E CB -0.415 29.409 29.700 0.207 0.000 0.745 86 E HN 0.272 nan 8.360 nan 0.000 0.458 87 L N 1.781 122.921 121.223 -0.139 0.000 2.012 87 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 87 L C 1.973 178.674 176.870 -0.282 0.000 1.073 87 L CA 1.854 56.560 54.840 -0.222 0.000 0.748 87 L CB -0.397 41.598 42.059 -0.107 0.000 0.891 87 L HN -0.079 nan 8.230 nan 0.000 0.431 88 E N -0.146 119.943 120.200 -0.184 0.000 2.077 88 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 88 E C 2.100 178.564 176.600 -0.227 0.000 0.989 88 E CA 1.453 57.740 56.400 -0.187 0.000 0.800 88 E CB -0.181 29.458 29.700 -0.102 0.000 0.746 88 E HN 0.731 nan 8.360 nan 0.000 0.452 89 E N 0.155 120.244 120.200 -0.186 0.000 2.077 89 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 89 E C 2.222 178.581 176.600 -0.402 0.000 0.989 89 E CA 1.258 57.574 56.400 -0.140 0.000 0.800 89 E CB -0.148 29.602 29.700 0.085 0.000 0.746 89 E HN 0.219 nan 8.360 nan 0.000 0.452 90 C N 0.853 119.629 119.300 -0.872 0.000 2.429 90 C HA -0.045 4.414 4.460 -0.001 0.000 0.277 90 C C 2.499 177.053 174.990 -0.727 0.000 1.262 90 C CA 1.158 59.306 59.018 -1.450 0.000 1.733 90 C CB -0.755 25.989 27.740 -1.660 0.000 2.010 90 C HN 0.396 nan 8.230 nan 0.000 0.483 91 K N 0.823 120.863 120.400 -0.600 0.000 2.057 91 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 91 K C 2.053 178.406 176.600 -0.411 0.000 1.049 91 K CA 2.101 58.022 56.287 -0.610 0.000 0.931 91 K CB -0.067 32.008 32.500 -0.709 0.000 0.714 91 K HN 0.672 nan 8.250 nan 0.000 0.440 92 K N 0.867 121.078 120.400 -0.315 0.000 2.097 92 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 92 K C 1.804 178.274 176.600 -0.217 0.000 1.050 92 K CA 1.681 57.839 56.287 -0.214 0.000 0.938 92 K CB -0.183 32.228 32.500 -0.148 0.000 0.718 92 K HN 0.122 nan 8.250 nan 0.000 0.442 93 E N -0.767 119.282 120.200 -0.251 0.000 2.158 93 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 93 E C -0.294 175.948 176.600 -0.598 0.000 0.982 93 E CA 0.545 56.743 56.400 -0.337 0.000 0.823 93 E CB 0.240 29.834 29.700 -0.177 0.000 0.766 93 E HN 0.456 nan 8.360 nan 0.000 0.468 94 Y N -0.154 119.977 120.300 -0.282 0.000 2.562 94 Y HA 0.245 4.794 4.550 -0.001 0.000 0.363 94 Y C -1.968 173.821 175.900 -0.185 0.000 0.991 94 Y CA -1.935 56.030 58.100 -0.226 0.000 1.121 94 Y CB 1.430 39.699 38.460 -0.317 0.000 1.159 94 Y HN 0.113 nan 8.280 nan 0.000 0.651 95 P HA -0.136 nan 4.420 nan 0.000 0.226 95 P C 0.492 177.874 177.300 0.137 0.000 1.153 95 P CA 1.325 64.428 63.100 0.004 0.000 0.777 95 P CB 0.423 32.106 31.700 -0.028 0.000 0.794 96 N N -0.374 118.374 118.700 0.080 0.000 2.268 96 N HA 0.165 4.904 4.740 -0.001 0.000 0.204 96 N C 0.244 175.740 175.510 -0.024 0.000 1.124 96 N CA -0.284 52.783 53.050 0.030 0.000 0.838 96 N CB 0.019 38.525 38.487 0.031 0.000 0.994 96 N HN -0.025 nan 8.380 nan 0.000 0.489 97 A N 0.204 123.054 122.820 0.050 0.000 2.311 97 A HA 0.691 5.010 4.320 -0.001 0.000 0.334 97 A C -0.909 176.611 177.584 -0.107 0.000 1.139 97 A CA -0.656 51.371 52.037 -0.017 0.000 0.830 97 A CB 0.666 19.735 19.000 0.115 0.000 1.234 97 A HN 0.114 nan 8.150 nan 0.000 0.483 98 F N 0.277 120.106 119.950 -0.201 0.000 2.384 98 F HA 0.562 5.088 4.527 -0.002 0.000 0.338 98 F C 0.276 176.079 175.800 0.005 0.000 1.103 98 F CA 0.242 58.130 58.000 -0.188 0.000 1.157 98 F CB 1.176 39.943 39.000 -0.388 0.000 1.167 98 F HN 0.245 nan 8.300 nan 0.000 0.529 99 I N 3.814 124.601 120.570 0.361 0.000 2.533 99 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 99 I C -0.690 175.602 176.117 0.291 0.000 1.056 99 I CA -0.874 60.625 61.300 0.332 0.000 1.057 99 I CB 2.110 40.212 38.000 0.170 0.000 1.240 99 I HN 0.595 nan 8.210 nan 0.000 0.423 100 R N 6.256 126.911 120.500 0.258 0.000 2.803 100 R HA 0.805 5.145 4.340 -0.001 0.000 0.276 100 R C -1.632 174.569 176.300 -0.166 0.000 0.978 100 R CA -0.835 55.259 56.100 -0.010 0.000 0.939 100 R CB 2.161 32.398 30.300 -0.105 0.000 1.179 100 R HN 0.500 nan 8.270 nan 0.000 0.472 101 I N 3.964 124.260 120.570 -0.456 0.000 2.377 101 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 101 I C 0.223 176.060 176.117 -0.467 0.000 0.987 101 I CA -1.109 59.908 61.300 -0.471 0.000 1.185 101 I CB 1.674 39.284 38.000 -0.650 0.000 1.341 101 I HN 0.623 nan 8.210 nan 0.000 0.455 102 I N 2.001 122.381 120.570 -0.317 0.000 2.892 102 I HA 0.952 5.121 4.170 -0.001 0.000 0.306 102 I C -0.418 175.501 176.117 -0.331 0.000 1.078 102 I CA -0.706 60.381 61.300 -0.354 0.000 1.032 102 I CB 2.400 40.116 38.000 -0.473 0.000 1.229 102 I HN 0.568 nan 8.210 nan 0.000 0.435 103 G N 3.657 112.258 108.800 -0.332 0.000 2.683 103 G HA2 0.646 4.605 3.960 -0.001 0.000 0.299 103 G HA3 0.646 4.605 3.960 -0.001 0.000 0.299 103 G C -1.548 173.164 174.900 -0.312 0.000 1.432 103 G CA -0.398 44.596 45.100 -0.177 0.000 0.978 103 G HN 0.451 nan 8.290 nan 0.000 0.513 104 F N 1.329 121.264 119.950 -0.024 0.000 2.385 104 F HA 0.369 4.895 4.527 -0.002 0.000 0.336 104 F C 0.358 176.129 175.800 -0.049 0.000 1.100 104 F CA -0.810 57.150 58.000 -0.067 0.000 1.116 104 F CB 2.041 41.050 39.000 0.014 0.000 1.166 104 F HN 0.292 nan 8.300 nan 0.000 0.511 105 D N 1.062 121.489 120.400 0.045 0.000 2.427 105 D HA 0.124 4.763 4.640 -0.001 0.000 0.226 105 D C 0.780 177.170 176.300 0.149 0.000 1.076 105 D CA -0.225 53.827 54.000 0.086 0.000 0.849 105 D CB 1.318 42.047 40.800 -0.119 0.000 1.052 105 D HN 0.504 nan 8.370 nan 0.000 0.515 106 S N 3.355 119.168 115.700 0.188 0.000 2.453 106 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 106 S C 1.280 175.928 174.600 0.081 0.000 1.005 106 S CA 0.253 58.523 58.200 0.117 0.000 0.949 106 S CB -0.037 63.234 63.200 0.118 0.000 0.774 106 S HN 0.435 nan 8.310 nan 0.000 0.510 107 N N 2.128 120.886 118.700 0.097 0.000 2.171 107 N HA 0.034 4.773 4.740 -0.001 0.000 0.184 107 N C 1.750 177.293 175.510 0.055 0.000 1.021 107 N CA 1.035 54.128 53.050 0.071 0.000 0.854 107 N CB -0.230 38.306 38.487 0.082 0.000 0.994 107 N HN 0.528 nan 8.380 nan 0.000 0.426 108 R N 0.694 121.229 120.500 0.059 0.000 2.254 108 R HA 0.109 4.449 4.340 -0.001 0.000 0.195 108 R C -0.115 176.203 176.300 0.029 0.000 0.957 108 R CA -0.066 56.056 56.100 0.037 0.000 1.024 108 R CB 0.277 30.595 30.300 0.030 0.000 0.952 108 R HN 0.208 nan 8.270 nan 0.000 0.484 109 E N 0.922 121.147 120.200 0.041 0.000 2.271 109 E HA -0.158 4.192 4.350 -0.001 0.000 0.223 109 E C -1.182 175.450 176.600 0.052 0.000 1.223 109 E CA 0.372 56.800 56.400 0.046 0.000 0.704 109 E CB -0.758 28.956 29.700 0.024 0.000 1.194 109 E HN 0.213 nan 8.360 nan 0.000 0.375 110 V N -1.453 118.484 119.914 0.039 0.000 2.925 110 V HA 0.503 4.622 4.120 -0.001 0.000 0.311 110 V C -0.183 175.877 176.094 -0.057 0.000 1.104 110 V CA -1.030 61.267 62.300 -0.005 0.000 0.954 110 V CB 1.962 33.751 31.823 -0.057 0.000 1.022 110 V HN 0.173 nan 8.190 nan 0.000 0.427 111 Q N 1.969 121.712 119.800 -0.095 0.000 2.296 111 Q HA 0.309 4.649 4.340 -0.001 0.000 0.263 111 Q C 0.225 176.023 176.000 -0.336 0.000 1.026 111 Q CA -0.279 55.373 55.803 -0.252 0.000 0.912 111 Q CB 1.329 29.897 28.738 -0.283 0.000 1.198 111 Q HN 0.952 nan 8.270 nan 0.000 0.407 112 C N 3.421 122.381 119.300 -0.566 0.000 2.696 112 C HA 0.271 4.730 4.460 -0.001 0.000 0.264 112 C C 0.431 175.166 174.990 -0.426 0.000 1.288 112 C CA -0.124 58.471 59.018 -0.706 0.000 1.717 112 C CB -0.106 26.648 27.740 -1.643 0.000 1.893 112 C HN 0.634 nan 8.230 nan 0.000 0.577 113 I N -0.042 120.366 120.570 -0.270 0.000 2.686 113 I HA 0.447 4.616 4.170 -0.001 0.000 0.295 113 I C -0.477 175.608 176.117 -0.054 0.000 1.114 113 I CA 0.166 61.471 61.300 0.008 0.000 1.038 113 I CB 1.697 39.818 38.000 0.201 0.000 1.238 113 I HN -0.054 nan 8.210 nan 0.000 0.420 114 S N 6.460 122.194 115.700 0.056 0.000 2.550 114 S HA 0.705 5.175 4.470 -0.001 0.000 0.274 114 S C -1.482 173.177 174.600 0.098 0.000 1.110 114 S CA -0.499 57.664 58.200 -0.063 0.000 1.013 114 S CB 0.358 63.468 63.200 -0.150 0.000 1.152 114 S HN 0.483 nan 8.310 nan 0.000 0.450 115 F N 2.423 122.356 119.950 -0.030 0.000 2.641 115 F HA 0.732 5.259 4.527 -0.000 0.000 0.308 115 F C -1.153 174.667 175.800 0.032 0.000 1.105 115 F CA -1.353 56.656 58.000 0.014 0.000 0.964 115 F CB 0.548 39.572 39.000 0.040 0.000 1.294 115 F HN 0.346 nan 8.300 nan 0.000 0.442 116 I N 2.948 123.640 120.570 0.203 0.000 2.533 116 I HA 0.470 4.639 4.170 -0.001 0.000 0.284 116 I C 0.776 177.009 176.117 0.194 0.000 1.109 116 I CA 0.348 61.729 61.300 0.134 0.000 1.412 116 I CB 1.253 39.308 38.000 0.091 0.000 1.396 116 I HN 0.874 nan 8.210 nan 0.000 0.543 117 A N 6.849 129.742 122.820 0.121 0.000 2.288 117 A HA 0.202 4.522 4.320 -0.001 0.000 0.216 117 A C -0.093 177.614 177.584 0.205 0.000 1.199 117 A CA 0.225 52.369 52.037 0.179 0.000 0.891 117 A CB 0.028 19.079 19.000 0.085 0.000 0.923 117 A HN 0.668 nan 8.150 nan 0.000 0.500 118 Y N -0.472 119.836 120.300 0.014 0.000 2.480 118 Y HA 0.529 5.079 4.550 -0.000 0.000 0.329 118 Y C -1.561 174.297 175.900 -0.070 0.000 1.127 118 Y CA -1.021 57.059 58.100 -0.033 0.000 1.037 118 Y CB 1.069 39.494 38.460 -0.058 0.000 1.320 118 Y HN -0.016 nan 8.280 nan 0.000 0.446 119 K N 7.337 127.195 120.400 -0.905 0.000 2.378 119 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 119 K C -2.796 173.154 176.600 -1.083 0.000 0.931 119 K CA -2.056 53.738 56.287 -0.822 0.000 0.794 119 K CB 2.328 34.569 32.500 -0.433 0.000 1.181 119 K HN 0.378 nan 8.250 nan 0.000 0.425 120 P HA 0.007 nan 4.420 nan 0.000 0.273 120 P C -0.686 176.502 177.300 -0.187 0.000 1.250 120 P CA -0.409 62.397 63.100 -0.491 0.000 0.793 120 P CB 0.457 31.891 31.700 -0.443 0.000 1.011 121 A N 0.280 123.053 122.820 -0.079 0.000 2.567 121 A HA 0.368 4.688 4.320 -0.001 0.000 0.240 121 A C 1.376 178.947 177.584 -0.023 0.000 1.053 121 A CA 0.813 52.829 52.037 -0.035 0.000 0.755 121 A CB -1.725 17.261 19.000 -0.024 0.000 0.978 121 A HN 0.952 nan 8.150 nan 0.000 0.507 122 G N 0.575 109.328 108.800 -0.079 0.000 2.149 122 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.235 122 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.235 122 G C -0.272 174.391 174.900 -0.394 0.000 1.018 122 G CA 0.658 45.634 45.100 -0.207 0.000 0.728 122 G HN 1.000 nan 8.290 nan 0.000 0.508 123 Y N 0.000 120.294 120.300 -0.011 0.000 2.660 123 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 123 Y CA 0.000 58.157 58.100 0.094 0.000 1.940 123 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758