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 3lod_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMYTITDIA PTDAEFIALI AALDAWQETX XXXXXXXXLD LSQLPPQTVI DATA SEQUENCE ALAIRSPQGE AVGCGAIVLS EEGFGEMKRV YIDPQHRGQQ LGEKLLAALE DATA SEQUENCE AKARQRDCHT LRLETGIHQH AAIALYTRNG YQTRCAFAPY QPDPLSVFME DATA SEQUENCE KPLF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.583 175.510 0.122 0.000 1.280 -1 N CA 0.000 53.117 53.050 0.112 0.000 0.885 -1 N CB 0.000 38.584 38.487 0.161 0.000 1.341 0 A N 3.628 126.523 122.820 0.125 0.000 2.594 0 A HA 0.259 4.585 4.320 0.010 0.000 0.292 0 A C 0.851 178.563 177.584 0.213 0.000 1.026 0 A CA -0.286 51.834 52.037 0.138 0.000 0.983 0 A CB -0.169 18.851 19.000 0.033 0.000 1.233 0 A HN 0.603 nan 8.150 nan 0.000 0.519 1 M N 0.972 120.704 119.600 0.221 0.000 2.766 1 M HA 0.122 4.608 4.480 0.010 0.000 0.208 1 M C -0.525 175.843 176.300 0.113 0.000 1.152 1 M CA 0.483 55.865 55.300 0.137 0.000 1.013 1 M CB -0.702 31.936 32.600 0.062 0.000 1.813 1 M HN 0.555 nan 8.290 nan 0.000 0.478 2 Y N -0.916 119.391 120.300 0.013 0.000 2.296 2 Y HA 0.088 4.644 4.550 0.011 0.000 0.343 2 Y C 1.100 177.003 175.900 0.005 0.000 1.292 2 Y CA 0.145 58.248 58.100 0.006 0.000 1.490 2 Y CB 0.544 39.004 38.460 0.000 0.000 1.359 2 Y HN -0.104 nan 8.280 nan 0.000 0.599 3 T N 1.415 116.067 114.554 0.162 0.000 2.932 3 T HA 0.604 4.960 4.350 0.010 0.000 0.289 3 T C -1.172 173.582 174.700 0.089 0.000 1.039 3 T CA -0.573 61.582 62.100 0.092 0.000 1.024 3 T CB 0.628 69.523 68.868 0.046 0.000 1.090 3 T HN 0.361 nan 8.240 nan 0.000 0.496 4 I N 2.788 123.398 120.570 0.066 0.000 2.465 4 I HA 0.530 4.706 4.170 0.010 0.000 0.291 4 I C 0.009 176.155 176.117 0.047 0.000 1.014 4 I CA -0.193 61.142 61.300 0.059 0.000 1.093 4 I CB 2.196 40.230 38.000 0.055 0.000 1.267 4 I HN 0.756 nan 8.210 nan 0.000 0.431 5 T N 0.689 115.271 114.554 0.047 0.000 2.883 5 T HA 0.453 4.809 4.350 0.010 0.000 0.301 5 T C -0.762 173.957 174.700 0.032 0.000 1.158 5 T CA -1.050 61.071 62.100 0.035 0.000 1.007 5 T CB 1.585 70.471 68.868 0.031 0.000 1.186 5 T HN 0.219 nan 8.240 nan 0.000 0.499 6 D N 0.838 121.248 120.400 0.016 0.000 2.419 6 D HA 0.430 5.076 4.640 0.010 0.000 0.236 6 D C 0.011 176.307 176.300 -0.007 0.000 1.165 6 D CA 0.391 54.391 54.000 -0.001 0.000 0.882 6 D CB 0.287 41.081 40.800 -0.011 0.000 1.201 6 D HN 0.674 nan 8.370 nan 0.000 0.443 7 I N -1.425 119.118 120.570 -0.045 0.000 2.722 7 I HA 0.504 4.680 4.170 0.010 0.000 0.295 7 I C -0.378 175.627 176.117 -0.186 0.000 1.161 7 I CA -1.444 59.810 61.300 -0.077 0.000 1.032 7 I CB 1.552 39.537 38.000 -0.025 0.000 1.244 7 I HN 0.214 nan 8.210 nan 0.000 0.421 8 A N 5.716 128.448 122.820 -0.147 0.000 2.524 8 A HA 0.456 4.782 4.320 0.010 0.000 0.250 8 A C -1.435 175.950 177.584 -0.333 0.000 1.078 8 A CA -0.827 51.104 52.037 -0.177 0.000 0.761 8 A CB -0.532 18.420 19.000 -0.080 0.000 1.012 8 A HN 0.733 nan 8.150 nan 0.000 0.500 9 P HA -0.117 nan 4.420 nan 0.000 0.236 9 P C 1.037 178.296 177.300 -0.069 0.000 1.172 9 P CA 1.732 64.476 63.100 -0.592 0.000 0.759 9 P CB -0.138 31.360 31.700 -0.337 0.000 0.843 10 T N -5.855 108.672 114.554 -0.046 0.000 3.014 10 T HA 0.035 4.391 4.350 0.010 0.000 0.250 10 T C 0.775 175.508 174.700 0.055 0.000 1.060 10 T CA -0.292 61.827 62.100 0.031 0.000 1.040 10 T CB -0.554 68.319 68.868 0.008 0.000 0.971 10 T HN -0.054 nan 8.240 nan 0.000 0.497 11 D N 1.910 122.337 120.400 0.044 0.000 2.658 11 D HA 0.039 4.685 4.640 0.010 0.000 0.230 11 D C 1.509 177.882 176.300 0.122 0.000 1.118 11 D CA 0.591 54.635 54.000 0.074 0.000 0.848 11 D CB 1.038 41.880 40.800 0.071 0.000 1.160 11 D HN 0.316 nan 8.370 nan 0.000 0.497 12 A N 4.838 127.708 122.820 0.083 0.000 1.986 12 A HA -0.233 4.093 4.320 0.010 0.000 0.220 12 A C 1.994 179.629 177.584 0.085 0.000 1.171 12 A CA 1.612 53.693 52.037 0.075 0.000 0.640 12 A CB -0.293 18.737 19.000 0.049 0.000 0.811 12 A HN 0.790 nan 8.150 nan 0.000 0.451 13 E N -1.861 118.399 120.200 0.100 0.000 2.150 13 E HA -0.129 4.227 4.350 0.010 0.000 0.193 13 E C 1.675 178.355 176.600 0.133 0.000 0.985 13 E CA 0.973 57.433 56.400 0.099 0.000 0.814 13 E CB -0.168 29.589 29.700 0.096 0.000 0.752 13 E HN 0.774 nan 8.360 nan 0.000 0.466 14 F N 0.903 120.868 119.950 0.025 0.000 2.128 14 F HA -0.101 4.432 4.527 0.010 0.000 0.295 14 F C 2.014 177.824 175.800 0.016 0.000 1.100 14 F CA 0.996 59.012 58.000 0.028 0.000 1.260 14 F CB 0.054 39.070 39.000 0.025 0.000 1.009 14 F HN -0.097 nan 8.300 nan 0.000 0.476 15 I N 0.380 121.033 120.570 0.139 0.000 2.264 15 I HA -0.358 3.818 4.170 0.010 0.000 0.248 15 I C 2.631 178.709 176.117 -0.065 0.000 1.111 15 I CA 1.232 62.548 61.300 0.026 0.000 1.382 15 I CB -0.827 37.219 38.000 0.077 0.000 1.060 15 I HN 0.259 nan 8.210 nan 0.000 0.418 16 A N 0.854 123.653 122.820 -0.035 0.000 1.898 16 A HA -0.125 4.202 4.320 0.010 0.000 0.216 16 A C 2.264 179.784 177.584 -0.108 0.000 1.181 16 A CA 1.278 53.286 52.037 -0.047 0.000 0.620 16 A CB -0.737 18.262 19.000 -0.001 0.000 0.819 16 A HN 0.353 nan 8.150 nan 0.000 0.442 17 L N -0.443 120.701 121.223 -0.132 0.000 1.994 17 L HA -0.190 4.156 4.340 0.010 0.000 0.208 17 L C 2.386 178.987 176.870 -0.449 0.000 1.071 17 L CA 0.834 55.561 54.840 -0.188 0.000 0.745 17 L CB -0.635 41.386 42.059 -0.063 0.000 0.892 17 L HN 0.244 nan 8.230 nan 0.000 0.431 18 I N 0.650 120.953 120.570 -0.445 0.000 2.113 18 I HA -0.337 3.839 4.170 0.010 0.000 0.242 18 I C 2.836 178.778 176.117 -0.291 0.000 1.064 18 I CA 1.782 62.844 61.300 -0.396 0.000 1.320 18 I CB -1.642 36.109 38.000 -0.415 0.000 1.028 18 I HN 0.224 nan 8.210 nan 0.000 0.406 19 A N 0.515 123.205 122.820 -0.216 0.000 1.883 19 A HA -0.165 4.161 4.320 0.010 0.000 0.217 19 A C 2.556 180.034 177.584 -0.177 0.000 1.186 19 A CA 2.423 54.372 52.037 -0.148 0.000 0.624 19 A CB -1.010 17.935 19.000 -0.091 0.000 0.822 19 A HN 0.442 nan 8.150 nan 0.000 0.444 20 A N -0.540 122.129 122.820 -0.252 0.000 1.902 20 A HA -0.040 4.286 4.320 0.010 0.000 0.217 20 A C 2.134 179.486 177.584 -0.387 0.000 1.181 20 A CA 1.764 53.643 52.037 -0.264 0.000 0.623 20 A CB -0.702 18.157 19.000 -0.234 0.000 0.818 20 A HN 0.752 nan 8.150 nan 0.000 0.443 21 L N 0.301 121.065 121.223 -0.765 0.000 1.990 21 L HA -0.233 4.113 4.340 0.010 0.000 0.213 21 L C 1.622 178.438 176.870 -0.090 0.000 1.072 21 L CA 2.794 57.357 54.840 -0.462 0.000 0.755 21 L CB -0.755 41.067 42.059 -0.395 0.000 0.889 21 L HN 0.357 nan 8.230 nan 0.000 0.432 22 D N -0.522 119.799 120.400 -0.132 0.000 2.178 22 D HA -0.069 4.577 4.640 0.010 0.000 0.202 22 D C 2.160 178.422 176.300 -0.063 0.000 0.974 22 D CA 1.303 55.250 54.000 -0.088 0.000 0.841 22 D CB -0.146 40.603 40.800 -0.085 0.000 0.953 22 D HN 0.533 nan 8.370 nan 0.000 0.478 23 A N -0.070 122.730 122.820 -0.034 0.000 1.897 23 A HA -0.121 4.205 4.320 0.010 0.000 0.215 23 A C 2.095 179.722 177.584 0.071 0.000 1.181 23 A CA 1.050 53.091 52.037 0.007 0.000 0.620 23 A CB -1.044 17.966 19.000 0.017 0.000 0.821 23 A HN 0.367 nan 8.150 nan 0.000 0.443 24 W N 0.915 122.188 121.300 -0.044 0.000 2.353 24 W HA -0.220 4.446 4.660 0.009 0.000 0.319 24 W C 2.093 178.606 176.519 -0.009 0.000 1.207 24 W CA 2.084 59.426 57.345 -0.005 0.000 1.291 24 W CB -0.730 28.762 29.460 0.053 0.000 1.159 24 W HN 0.450 nan 8.180 nan 0.000 0.478 25 Q N -0.005 119.503 119.800 -0.486 0.000 2.534 25 Q HA -0.281 4.065 4.340 0.010 0.000 0.218 25 Q C 1.621 177.394 176.000 -0.378 0.000 0.989 25 Q CA 1.719 57.172 55.803 -0.583 0.000 0.903 25 Q CB -0.324 28.224 28.738 -0.318 0.000 0.942 25 Q HN 0.346 nan 8.270 nan 0.000 0.501 26 E N -0.104 119.940 120.200 -0.259 0.000 2.285 26 E HA -0.035 4.321 4.350 0.010 0.000 0.194 26 E C 0.243 176.743 176.600 -0.167 0.000 0.997 26 E CA 0.564 56.869 56.400 -0.159 0.000 0.845 26 E CB 0.286 29.934 29.700 -0.086 0.000 0.782 26 E HN 0.270 nan 8.360 nan 0.000 0.491 38 D N 0.793 121.223 120.400 0.051 0.000 2.190 38 D HA -0.116 4.530 4.640 0.010 0.000 0.200 38 D C 2.039 178.373 176.300 0.058 0.000 0.992 38 D CA 1.868 55.897 54.000 0.048 0.000 0.854 38 D CB 0.058 40.884 40.800 0.043 0.000 0.936 38 D HN 0.448 nan 8.370 nan 0.000 0.462 39 L N 0.380 121.655 121.223 0.086 0.000 2.201 39 L HA -0.146 4.200 4.340 0.010 0.000 0.212 39 L C 2.446 179.344 176.870 0.046 0.000 1.105 39 L CA 1.071 55.960 54.840 0.082 0.000 0.775 39 L CB -0.295 41.846 42.059 0.137 0.000 0.913 39 L HN 0.070 nan 8.230 nan 0.000 0.440 40 S N -0.855 114.874 115.700 0.049 0.000 2.402 40 S HA -0.161 4.316 4.470 0.010 0.000 0.229 40 S C 1.788 176.396 174.600 0.014 0.000 1.021 40 S CA 0.534 58.749 58.200 0.025 0.000 0.974 40 S CB -0.246 62.976 63.200 0.036 0.000 0.800 40 S HN 0.482 nan 8.310 nan 0.000 0.484 41 Q N 0.633 120.444 119.800 0.019 0.000 2.172 41 Q HA 0.153 4.499 4.340 0.010 0.000 0.200 41 Q C 0.333 176.337 176.000 0.008 0.000 0.964 41 Q CA 0.325 56.135 55.803 0.012 0.000 0.855 41 Q CB -0.752 27.994 28.738 0.014 0.000 0.918 41 Q HN 0.415 nan 8.270 nan 0.000 0.444 42 L N 2.987 124.216 121.223 0.009 0.000 2.467 42 L HA 0.096 4.442 4.340 0.010 0.000 0.270 42 L C -1.970 174.901 176.870 0.001 0.000 1.205 42 L CA -1.482 53.362 54.840 0.006 0.000 0.828 42 L CB -0.643 41.422 42.059 0.011 0.000 1.101 42 L HN -0.007 nan 8.230 nan 0.000 0.479 43 P HA -0.017 nan 4.420 nan 0.000 0.256 43 P C -2.158 175.139 177.300 -0.005 0.000 1.173 43 P CA -0.760 62.339 63.100 -0.002 0.000 0.768 43 P CB -0.037 31.663 31.700 0.000 0.000 0.758 44 P HA -0.171 nan 4.420 nan 0.000 0.219 44 P C 1.422 178.712 177.300 -0.017 0.000 1.146 44 P CA 1.430 64.519 63.100 -0.018 0.000 0.808 44 P CB 0.041 31.730 31.700 -0.020 0.000 0.779 45 Q N -1.025 118.769 119.800 -0.011 0.000 2.170 45 Q HA -0.119 4.228 4.340 0.010 0.000 0.203 45 Q C 1.993 177.989 176.000 -0.007 0.000 0.976 45 Q CA 2.078 57.876 55.803 -0.008 0.000 0.858 45 Q CB -1.410 27.325 28.738 -0.005 0.000 0.907 45 Q HN 0.351 nan 8.270 nan 0.000 0.433 46 T N -3.245 111.306 114.554 -0.004 0.000 3.148 46 T HA 0.184 4.540 4.350 0.010 0.000 0.253 46 T C 0.301 175.002 174.700 0.002 0.000 1.134 46 T CA -0.229 61.871 62.100 0.001 0.000 1.051 46 T CB 0.082 68.953 68.868 0.005 0.000 0.959 46 T HN -0.080 nan 8.240 nan 0.000 0.525 47 V N 1.821 121.731 119.914 -0.006 0.000 2.487 47 V HA 0.513 4.639 4.120 0.010 0.000 0.298 47 V C -0.289 175.794 176.094 -0.018 0.000 1.028 47 V CA -1.156 61.139 62.300 -0.008 0.000 0.860 47 V CB 1.629 33.440 31.823 -0.020 0.000 0.991 47 V HN 0.384 nan 8.190 nan 0.000 0.427 48 I N 4.060 124.627 120.570 -0.005 0.000 2.359 48 I HA 0.781 4.957 4.170 0.010 0.000 0.294 48 I C 0.272 176.385 176.117 -0.007 0.000 0.987 48 I CA -0.212 61.084 61.300 -0.007 0.000 1.225 48 I CB 1.715 39.721 38.000 0.011 0.000 1.366 48 I HN 0.721 nan 8.210 nan 0.000 0.466 49 A N 7.741 130.538 122.820 -0.039 0.000 2.427 49 A HA 0.883 5.209 4.320 0.010 0.000 0.298 49 A C -1.136 176.435 177.584 -0.021 0.000 1.036 49 A CA -0.434 51.568 52.037 -0.058 0.000 0.701 49 A CB 1.229 20.067 19.000 -0.269 0.000 1.250 49 A HN 0.637 nan 8.150 nan 0.000 0.412 50 L N 1.043 122.306 121.223 0.068 0.000 2.350 50 L HA 0.915 5.261 4.340 0.010 0.000 0.260 50 L C 0.129 177.086 176.870 0.146 0.000 1.015 50 L CA -0.892 53.998 54.840 0.083 0.000 0.821 50 L CB 2.359 44.463 42.059 0.076 0.000 1.370 50 L HN 0.876 nan 8.230 nan 0.000 0.416 51 A N 1.730 124.620 122.820 0.117 0.000 2.413 51 A HA 0.896 5.222 4.320 0.010 0.000 0.307 51 A C -1.024 176.614 177.584 0.090 0.000 1.087 51 A CA -0.520 51.594 52.037 0.129 0.000 0.750 51 A CB 1.426 20.508 19.000 0.137 0.000 1.296 51 A HN 0.584 nan 8.150 nan 0.000 0.423 52 I N 0.838 121.454 120.570 0.077 0.000 2.412 52 I HA 0.564 4.741 4.170 0.010 0.000 0.296 52 I C 0.076 176.245 176.117 0.087 0.000 0.987 52 I CA -0.535 60.810 61.300 0.075 0.000 1.180 52 I CB 1.633 39.654 38.000 0.035 0.000 1.340 52 I HN 0.598 nan 8.210 nan 0.000 0.455 53 R N 3.477 124.050 120.500 0.122 0.000 2.670 53 R HA 0.514 4.860 4.340 0.010 0.000 0.289 53 R C -0.199 176.155 176.300 0.090 0.000 0.965 53 R CA -0.785 55.361 56.100 0.077 0.000 0.899 53 R CB 2.058 32.381 30.300 0.039 0.000 1.173 53 R HN 0.838 nan 8.270 nan 0.000 0.456 54 S N 1.896 117.575 115.700 -0.035 0.000 2.598 54 S HA 0.101 4.577 4.470 0.010 0.000 0.256 54 S C -1.648 172.774 174.600 -0.297 0.000 1.350 54 S CA -0.807 57.204 58.200 -0.314 0.000 0.984 54 S CB 0.526 63.612 63.200 -0.190 0.000 0.930 54 S HN 0.350 nan 8.310 nan 0.000 0.577 55 P HA -0.015 nan 4.420 nan 0.000 0.221 55 P C 1.352 178.582 177.300 -0.116 0.000 1.150 55 P CA 0.908 63.884 63.100 -0.208 0.000 0.800 55 P CB -0.033 31.543 31.700 -0.208 0.000 0.787 56 Q N -0.954 118.785 119.800 -0.101 0.000 2.112 56 Q HA -0.037 4.310 4.340 0.010 0.000 0.206 56 Q C 1.793 177.769 176.000 -0.040 0.000 0.987 56 Q CA 2.163 57.935 55.803 -0.052 0.000 0.858 56 Q CB -1.087 27.632 28.738 -0.031 0.000 0.905 56 Q HN 0.321 nan 8.270 nan 0.000 0.420 57 G N -0.871 107.902 108.800 -0.046 0.000 2.227 57 G HA2 -0.221 3.745 3.960 0.010 0.000 0.168 57 G HA3 -0.221 3.745 3.960 0.010 0.000 0.168 57 G C -0.298 174.596 174.900 -0.010 0.000 1.006 57 G CA -0.090 44.996 45.100 -0.024 0.000 0.684 57 G HN 0.257 nan 8.290 nan 0.000 0.489 58 E N 1.325 121.515 120.200 -0.017 0.000 2.415 58 E HA 0.459 4.815 4.350 0.010 0.000 0.260 58 E C 0.964 177.558 176.600 -0.011 0.000 1.016 58 E CA 0.244 56.638 56.400 -0.009 0.000 0.924 58 E CB 0.457 30.150 29.700 -0.013 0.000 0.961 58 E HN 0.678 nan 8.360 nan 0.000 0.459 59 A N 4.039 126.869 122.820 0.016 0.000 2.524 59 A HA 0.107 4.433 4.320 0.010 0.000 0.250 59 A C 0.475 178.063 177.584 0.006 0.000 1.078 59 A CA -0.204 51.852 52.037 0.032 0.000 0.761 59 A CB 1.008 20.049 19.000 0.068 0.000 1.012 59 A HN 0.579 nan 8.150 nan 0.000 0.500 60 V N 2.064 121.966 119.914 -0.021 0.000 3.392 60 V HA 0.494 4.620 4.120 0.010 0.000 0.285 60 V C 0.720 176.771 176.094 -0.071 0.000 1.582 60 V CA 1.032 63.261 62.300 -0.117 0.000 1.034 60 V CB 0.307 31.931 31.823 -0.331 0.000 0.846 60 V HN 1.436 nan 8.190 nan 0.000 0.431 61 G N -0.576 108.225 108.800 0.000 0.000 2.547 61 G HA2 0.569 4.535 3.960 0.010 0.000 0.291 61 G HA3 0.569 4.535 3.960 0.010 0.000 0.291 61 G C -1.286 173.667 174.900 0.089 0.000 1.471 61 G CA 0.144 45.255 45.100 0.019 0.000 0.798 61 G HN 0.763 nan 8.290 nan 0.000 0.504 62 C N -1.346 118.027 119.300 0.121 0.000 3.295 62 C HA 1.086 5.552 4.460 0.010 0.000 0.341 62 C C 0.275 175.377 174.990 0.187 0.000 1.418 62 C CA 0.025 59.151 59.018 0.179 0.000 1.240 62 C CB 1.470 29.353 27.740 0.238 0.000 1.562 62 C HN 2.460 nan 8.230 nan 0.000 0.457 63 G N -0.618 108.335 108.800 0.255 0.000 2.506 63 G HA2 0.996 4.962 3.960 0.010 0.000 0.292 63 G HA3 0.996 4.962 3.960 0.010 0.000 0.292 63 G C -1.379 173.666 174.900 0.242 0.000 1.425 63 G CA 0.161 45.398 45.100 0.228 0.000 0.788 63 G HN 2.437 nan 8.290 nan 0.000 0.490 64 A N -0.693 122.244 122.820 0.195 0.000 2.604 64 A HA 0.838 5.164 4.320 0.010 0.000 0.295 64 A C -1.557 176.094 177.584 0.111 0.000 1.067 64 A CA -0.531 51.599 52.037 0.153 0.000 0.683 64 A CB 1.292 20.410 19.000 0.196 0.000 1.281 64 A HN 0.966 nan 8.150 nan 0.000 0.407 65 I N 1.122 121.739 120.570 0.078 0.000 2.533 65 I HA 0.427 4.603 4.170 0.010 0.000 0.290 65 I C -0.951 175.197 176.117 0.051 0.000 1.056 65 I CA -0.957 60.381 61.300 0.064 0.000 1.057 65 I CB 2.242 40.270 38.000 0.047 0.000 1.240 65 I HN 0.347 nan 8.210 nan 0.000 0.423 66 V N 7.134 127.084 119.914 0.059 0.000 2.350 66 V HA 0.388 4.515 4.120 0.010 0.000 0.276 66 V C 0.057 176.174 176.094 0.038 0.000 1.028 66 V CA -0.498 61.830 62.300 0.047 0.000 0.860 66 V CB 1.324 33.183 31.823 0.061 0.000 0.990 66 V HN 0.445 nan 8.190 nan 0.000 0.453 67 L N 4.864 126.100 121.223 0.021 0.000 2.312 67 L HA 0.590 4.936 4.340 0.010 0.000 0.281 67 L C 0.675 177.556 176.870 0.020 0.000 1.070 67 L CA 0.062 54.908 54.840 0.010 0.000 0.805 67 L CB 1.645 43.700 42.059 -0.006 0.000 1.174 67 L HN 0.768 nan 8.230 nan 0.000 0.434 68 S N 0.465 116.185 115.700 0.032 0.000 2.722 68 S HA 0.259 4.735 4.470 0.010 0.000 0.292 68 S C 0.671 175.298 174.600 0.045 0.000 1.135 68 S CA -0.657 57.573 58.200 0.050 0.000 1.003 68 S CB 1.435 64.690 63.200 0.091 0.000 1.067 68 S HN 0.772 nan 8.310 nan 0.000 0.546 69 E N -0.151 120.080 120.200 0.051 0.000 2.482 69 E HA 0.015 4.371 4.350 0.010 0.000 0.196 69 E C 0.194 176.837 176.600 0.071 0.000 1.047 69 E CA 0.358 56.785 56.400 0.046 0.000 0.869 69 E CB -0.126 29.595 29.700 0.035 0.000 0.836 69 E HN 0.592 nan 8.360 nan 0.000 0.520 70 E N 0.560 120.836 120.200 0.126 0.000 2.419 70 E HA 0.097 4.453 4.350 0.010 0.000 0.190 70 E C 0.954 177.645 176.600 0.152 0.000 1.040 70 E CA 0.374 56.888 56.400 0.190 0.000 0.900 70 E CB 0.676 30.554 29.700 0.297 0.000 1.054 70 E HN 0.497 nan 8.360 nan 0.000 0.462 71 G N 0.947 109.727 108.800 -0.033 0.000 2.179 71 G HA2 -0.297 3.670 3.960 0.010 0.000 0.260 71 G HA3 -0.297 3.670 3.960 0.010 0.000 0.260 71 G C 0.117 174.434 174.900 -0.971 0.000 0.977 71 G CA -0.032 44.844 45.100 -0.374 0.000 0.641 71 G HN 0.226 nan 8.290 nan 0.000 0.533 72 F N 0.843 120.538 119.950 -0.425 0.000 2.380 72 F HA 0.579 5.112 4.527 0.010 0.000 0.325 72 F C 1.171 176.841 175.800 -0.217 0.000 1.136 72 F CA 0.520 58.313 58.000 -0.345 0.000 1.171 72 F CB 1.424 40.303 39.000 -0.202 0.000 1.230 72 F HN 0.240 nan 8.300 nan 0.000 0.554 73 G N 0.939 109.736 108.800 -0.004 0.000 2.662 73 G HA2 0.471 4.437 3.960 0.010 0.000 0.302 73 G HA3 0.471 4.437 3.960 0.010 0.000 0.302 73 G C -1.979 172.940 174.900 0.030 0.000 1.389 73 G CA -0.611 44.489 45.100 0.000 0.000 0.998 73 G HN 0.584 nan 8.290 nan 0.000 0.502 74 E N 2.347 122.584 120.200 0.062 0.000 2.151 74 E HA 0.459 4.816 4.350 0.010 0.000 0.275 74 E C -0.418 176.243 176.600 0.102 0.000 0.936 74 E CA -0.716 55.748 56.400 0.107 0.000 0.777 74 E CB 1.375 31.191 29.700 0.193 0.000 1.108 74 E HN 0.468 nan 8.360 nan 0.000 0.401 75 M N 5.741 125.390 119.600 0.082 0.000 2.146 75 M HA 0.246 4.732 4.480 0.010 0.000 0.357 75 M C -0.903 175.439 176.300 0.070 0.000 1.261 75 M CA 0.131 55.461 55.300 0.049 0.000 1.106 75 M CB 0.202 32.777 32.600 -0.042 0.000 1.612 75 M HN 0.517 nan 8.290 nan 0.000 0.470 76 K N 3.133 123.594 120.400 0.102 0.000 2.571 76 K HA 0.535 4.861 4.320 0.010 0.000 0.289 76 K C -0.798 175.885 176.600 0.138 0.000 1.028 76 K CA -0.925 55.434 56.287 0.119 0.000 0.895 76 K CB 1.038 33.623 32.500 0.142 0.000 1.534 76 K HN 0.567 nan 8.250 nan 0.000 0.421 77 R N -0.813 119.760 120.500 0.122 0.000 3.422 77 R HA -0.094 4.252 4.340 0.010 0.000 0.267 77 R C -0.698 175.674 176.300 0.120 0.000 1.074 77 R CA 0.531 56.692 56.100 0.101 0.000 0.718 77 R CB -3.082 27.291 30.300 0.121 0.000 1.157 77 R HN 0.493 nan 8.270 nan 0.000 0.440 78 V N 1.259 121.266 119.914 0.156 0.000 2.498 78 V HA 0.517 4.643 4.120 0.010 0.000 0.279 78 V C -0.013 176.219 176.094 0.230 0.000 1.048 78 V CA -0.242 62.165 62.300 0.178 0.000 0.967 78 V CB 1.187 33.130 31.823 0.200 0.000 0.988 78 V HN 0.299 nan 8.190 nan 0.000 0.473 79 Y N 5.439 125.749 120.300 0.017 0.000 2.521 79 Y HA 0.632 5.189 4.550 0.010 0.000 0.332 79 Y C -1.467 174.414 175.900 -0.030 0.000 1.121 79 Y CA -1.196 56.900 58.100 -0.005 0.000 1.037 79 Y CB 1.559 40.009 38.460 -0.017 0.000 1.330 79 Y HN 0.422 nan 8.280 nan 0.000 0.452 80 I N 4.336 124.526 120.570 -0.634 0.000 2.466 80 I HA 0.174 4.350 4.170 0.010 0.000 0.289 80 I C -0.617 174.951 176.117 -0.916 0.000 1.026 80 I CA -0.797 60.172 61.300 -0.553 0.000 1.078 80 I CB 1.326 39.121 38.000 -0.342 0.000 1.249 80 I HN 0.771 nan 8.210 nan 0.000 0.429 81 D N 8.623 128.677 120.400 -0.576 0.000 2.520 81 D HA 0.022 4.668 4.640 0.010 0.000 0.243 81 D C -1.514 174.659 176.300 -0.212 0.000 1.160 81 D CA -0.519 53.289 54.000 -0.321 0.000 0.877 81 D CB 1.137 41.948 40.800 0.018 0.000 1.150 81 D HN 0.262 nan 8.370 nan 0.000 0.494 82 P HA -0.250 nan 4.420 nan 0.000 0.219 82 P C 0.617 177.836 177.300 -0.135 0.000 1.151 82 P CA 1.509 64.490 63.100 -0.198 0.000 0.850 82 P CB 0.097 31.702 31.700 -0.158 0.000 0.784 83 Q N -2.973 116.781 119.800 -0.076 0.000 2.451 83 Q HA -0.079 4.268 4.340 0.010 0.000 0.206 83 Q C 0.903 176.684 176.000 -0.365 0.000 0.947 83 Q CA 0.731 56.425 55.803 -0.182 0.000 0.937 83 Q CB -0.194 28.434 28.738 -0.182 0.000 1.025 83 Q HN 0.534 nan 8.270 nan 0.000 0.511 84 H N -1.255 117.757 119.070 -0.097 0.000 2.755 84 H HA 0.212 4.774 4.556 0.010 0.000 0.273 84 H C -0.139 175.080 175.328 -0.182 0.000 1.055 84 H CA -0.300 55.685 56.048 -0.104 0.000 1.191 84 H CB 0.603 30.317 29.762 -0.079 0.000 1.536 84 H HN -0.045 nan 8.280 nan 0.000 0.529 85 R N -0.182 120.248 120.500 -0.117 0.000 2.726 85 R HA 0.334 4.680 4.340 0.010 0.000 0.272 85 R C 0.931 177.156 176.300 -0.125 0.000 1.097 85 R CA 0.780 56.791 56.100 -0.148 0.000 1.198 85 R CB 0.199 30.392 30.300 -0.178 0.000 1.114 85 R HN 0.428 nan 8.270 nan 0.000 0.550 86 G N -0.044 108.686 108.800 -0.116 0.000 2.157 86 G HA2 -0.290 3.676 3.960 0.010 0.000 0.248 86 G HA3 -0.290 3.676 3.960 0.010 0.000 0.248 86 G C 0.224 175.077 174.900 -0.078 0.000 0.979 86 G CA 0.562 45.608 45.100 -0.091 0.000 0.650 86 G HN 0.685 nan 8.290 nan 0.000 0.529 87 Q N -1.681 118.061 119.800 -0.096 0.000 2.063 87 Q HA 0.498 4.845 4.340 0.010 0.000 0.258 87 Q C 0.568 176.505 176.000 -0.105 0.000 0.855 87 Q CA 0.263 56.015 55.803 -0.085 0.000 1.057 87 Q CB 0.289 28.983 28.738 -0.072 0.000 1.267 87 Q HN 0.334 nan 8.270 nan 0.000 0.419 88 Q N -0.100 119.639 119.800 -0.101 0.000 2.493 88 Q HA -0.180 4.166 4.340 0.010 0.000 0.260 88 Q C 0.536 176.472 176.000 -0.106 0.000 0.905 88 Q CA 1.166 56.917 55.803 -0.086 0.000 1.140 88 Q CB -2.118 26.588 28.738 -0.052 0.000 1.435 88 Q HN 0.649 nan 8.270 nan 0.000 0.581 89 L N -1.673 119.453 121.223 -0.162 0.000 2.141 89 L HA -0.067 4.279 4.340 0.010 0.000 0.209 89 L C 2.305 179.108 176.870 -0.113 0.000 1.094 89 L CA 1.444 56.175 54.840 -0.181 0.000 0.763 89 L CB -0.603 41.280 42.059 -0.293 0.000 0.908 89 L HN 0.535 nan 8.230 nan 0.000 0.437 90 G N -0.118 108.615 108.800 -0.112 0.000 2.446 90 G HA2 -0.308 3.658 3.960 0.010 0.000 0.217 90 G HA3 -0.308 3.658 3.960 0.010 0.000 0.217 90 G C 1.430 176.307 174.900 -0.037 0.000 1.168 90 G CA 0.820 45.869 45.100 -0.085 0.000 0.771 90 G HN 0.359 nan 8.290 nan 0.000 0.551 91 E N -0.029 120.148 120.200 -0.037 0.000 2.070 91 E HA -0.177 4.179 4.350 0.010 0.000 0.197 91 E C 2.364 178.973 176.600 0.016 0.000 1.004 91 E CA 1.519 57.920 56.400 0.001 0.000 0.805 91 E CB -0.096 29.599 29.700 -0.009 0.000 0.744 91 E HN 0.483 nan 8.360 nan 0.000 0.451 92 K N 0.084 120.481 120.400 -0.006 0.000 2.026 92 K HA -0.189 4.138 4.320 0.010 0.000 0.208 92 K C 2.151 178.767 176.600 0.026 0.000 1.048 92 K CA 1.176 57.468 56.287 0.009 0.000 0.929 92 K CB -0.190 32.306 32.500 -0.008 0.000 0.713 92 K HN 0.077 nan 8.250 nan 0.000 0.439 93 L N 1.173 122.408 121.223 0.020 0.000 1.976 93 L HA -0.125 4.221 4.340 0.010 0.000 0.209 93 L C 2.109 179.020 176.870 0.068 0.000 1.071 93 L CA 1.490 56.355 54.840 0.042 0.000 0.746 93 L CB -0.907 41.173 42.059 0.036 0.000 0.890 93 L HN 0.318 nan 8.230 nan 0.000 0.432 94 L N 0.349 121.620 121.223 0.079 0.000 2.034 94 L HA -0.257 4.089 4.340 0.010 0.000 0.217 94 L C 2.486 179.426 176.870 0.116 0.000 1.077 94 L CA 2.447 57.360 54.840 0.121 0.000 0.769 94 L CB -1.229 40.920 42.059 0.150 0.000 0.890 94 L HN 0.363 nan 8.230 nan 0.000 0.435 95 A N -1.067 121.808 122.820 0.092 0.000 1.972 95 A HA -0.029 4.297 4.320 0.010 0.000 0.219 95 A C 2.377 180.001 177.584 0.067 0.000 1.169 95 A CA 1.708 53.793 52.037 0.080 0.000 0.635 95 A CB -1.004 18.035 19.000 0.064 0.000 0.810 95 A HN 0.623 nan 8.150 nan 0.000 0.446 96 A N -0.621 122.237 122.820 0.063 0.000 1.970 96 A HA 0.176 4.502 4.320 0.010 0.000 0.216 96 A C 2.080 179.698 177.584 0.056 0.000 1.170 96 A CA 1.080 53.150 52.037 0.055 0.000 0.645 96 A CB -0.394 18.637 19.000 0.052 0.000 0.816 96 A HN 0.438 nan 8.150 nan 0.000 0.447 97 L N -0.593 120.671 121.223 0.068 0.000 2.072 97 L HA -0.145 4.201 4.340 0.010 0.000 0.205 97 L C 2.526 179.432 176.870 0.060 0.000 1.079 97 L CA 1.326 56.206 54.840 0.067 0.000 0.752 97 L CB -0.496 41.613 42.059 0.084 0.000 0.906 97 L HN 0.437 nan 8.230 nan 0.000 0.436 98 E N 0.334 120.577 120.200 0.072 0.000 2.058 98 E HA -0.256 4.100 4.350 0.010 0.000 0.194 98 E C 2.318 178.940 176.600 0.037 0.000 0.997 98 E CA 1.271 57.704 56.400 0.055 0.000 0.801 98 E CB -0.263 29.476 29.700 0.065 0.000 0.746 98 E HN 0.503 nan 8.360 nan 0.000 0.450 99 A N 1.831 124.676 122.820 0.042 0.000 1.908 99 A HA -0.233 4.093 4.320 0.010 0.000 0.218 99 A C 2.002 179.603 177.584 0.028 0.000 1.181 99 A CA 1.483 53.541 52.037 0.036 0.000 0.627 99 A CB -0.330 18.693 19.000 0.037 0.000 0.818 99 A HN 0.039 nan 8.150 nan 0.000 0.445 100 K N -0.538 119.878 120.400 0.028 0.000 2.148 100 K HA -0.025 4.301 4.320 0.010 0.000 0.204 100 K C 2.259 178.866 176.600 0.012 0.000 1.050 100 K CA 0.977 57.276 56.287 0.020 0.000 0.942 100 K CB -0.263 32.250 32.500 0.022 0.000 0.724 100 K HN 0.475 nan 8.250 nan 0.000 0.446 101 A N 1.610 124.437 122.820 0.011 0.000 1.897 101 A HA -0.126 4.201 4.320 0.010 0.000 0.215 101 A C 2.079 179.655 177.584 -0.013 0.000 1.181 101 A CA 0.926 52.960 52.037 -0.006 0.000 0.620 101 A CB -0.312 18.681 19.000 -0.011 0.000 0.821 101 A HN 0.190 nan 8.150 nan 0.000 0.443 102 R N -0.483 120.016 120.500 -0.001 0.000 2.103 102 R HA -0.196 4.151 4.340 0.010 0.000 0.242 102 R C 2.241 178.546 176.300 0.010 0.000 1.142 102 R CA 1.839 57.943 56.100 0.007 0.000 0.960 102 R CB -0.347 29.969 30.300 0.027 0.000 0.858 102 R HN 0.653 nan 8.270 nan 0.000 0.439 103 Q N -0.215 119.592 119.800 0.010 0.000 2.437 103 Q HA -0.039 4.307 4.340 0.010 0.000 0.210 103 Q C 0.986 176.988 176.000 0.004 0.000 0.972 103 Q CA 0.780 56.589 55.803 0.010 0.000 0.903 103 Q CB 0.332 29.076 28.738 0.011 0.000 0.967 103 Q HN 0.101 nan 8.270 nan 0.000 0.486 104 R N 0.384 120.883 120.500 -0.002 0.000 2.507 104 R HA 0.053 4.399 4.340 0.010 0.000 0.298 104 R C -0.593 175.699 176.300 -0.014 0.000 0.999 104 R CA 0.125 56.220 56.100 -0.008 0.000 1.082 104 R CB 0.432 30.726 30.300 -0.011 0.000 1.246 104 R HN 0.154 nan 8.270 nan 0.000 0.553 105 D N -0.526 119.870 120.400 -0.008 0.000 3.076 105 D HA -0.178 4.469 4.640 0.010 0.000 0.218 105 D C 0.015 176.297 176.300 -0.030 0.000 1.156 105 D CA 0.788 54.787 54.000 -0.002 0.000 0.921 105 D CB -1.911 38.894 40.800 0.008 0.000 1.113 105 D HN 0.303 nan 8.370 nan 0.000 0.418 106 C N 1.360 120.617 119.300 -0.072 0.000 2.632 106 C HA 0.295 4.761 4.460 0.010 0.000 0.415 106 C C 2.095 176.985 174.990 -0.167 0.000 1.332 106 C CA 0.392 59.302 59.018 -0.181 0.000 1.874 106 C CB -0.101 27.551 27.740 -0.146 0.000 2.596 106 C HN 0.463 nan 8.230 nan 0.000 0.590 107 H N 1.601 120.546 119.070 -0.207 0.000 2.750 107 H HA 0.348 4.910 4.556 0.010 0.000 0.263 107 H C 0.227 175.390 175.328 -0.276 0.000 0.964 107 H CA 0.036 55.950 56.048 -0.222 0.000 1.205 107 H CB -0.067 29.551 29.762 -0.239 0.000 1.454 107 H HN 0.531 nan 8.280 nan 0.000 0.503 108 T N 1.513 115.847 114.554 -0.367 0.000 2.971 108 T HA 0.401 4.757 4.350 0.010 0.000 0.304 108 T C -1.020 173.586 174.700 -0.157 0.000 1.038 108 T CA -0.690 61.294 62.100 -0.193 0.000 1.007 108 T CB 2.045 70.851 68.868 -0.103 0.000 1.055 108 T HN 0.137 nan 8.240 nan 0.000 0.451 109 L N 3.618 124.789 121.223 -0.086 0.000 2.307 109 L HA 0.650 4.996 4.340 0.010 0.000 0.284 109 L C 0.005 176.904 176.870 0.048 0.000 1.023 109 L CA -0.750 54.094 54.840 0.007 0.000 0.810 109 L CB 1.375 43.496 42.059 0.103 0.000 1.231 109 L HN 0.512 nan 8.230 nan 0.000 0.423 110 R N 3.582 124.071 120.500 -0.019 0.000 2.892 110 R HA 0.859 5.205 4.340 0.010 0.000 0.265 110 R C -1.505 174.831 176.300 0.060 0.000 1.025 110 R CA -0.762 55.282 56.100 -0.093 0.000 0.982 110 R CB 2.054 31.920 30.300 -0.724 0.000 1.185 110 R HN 0.407 nan 8.270 nan 0.000 0.484 111 L N -2.589 118.765 121.223 0.219 0.000 2.540 111 L HA 0.653 4.999 4.340 0.010 0.000 0.256 111 L C -1.055 176.023 176.870 0.347 0.000 1.001 111 L CA -0.802 54.176 54.840 0.230 0.000 0.843 111 L CB 2.039 43.981 42.059 -0.195 0.000 1.436 111 L HN 0.448 nan 8.230 nan 0.000 0.410 112 E N 1.241 121.531 120.200 0.149 0.000 2.176 112 E HA 0.721 5.077 4.350 0.010 0.000 0.267 112 E C -1.429 175.013 176.600 -0.264 0.000 0.893 112 E CA -0.182 56.054 56.400 -0.273 0.000 0.761 112 E CB 1.964 31.225 29.700 -0.732 0.000 1.133 112 E HN 0.897 nan 8.360 nan 0.000 0.409 113 T N 0.411 114.790 114.554 -0.292 0.000 2.901 113 T HA 0.674 5.030 4.350 0.010 0.000 0.293 113 T C 0.480 174.995 174.700 -0.308 0.000 1.084 113 T CA -0.805 61.163 62.100 -0.221 0.000 1.008 113 T CB 1.426 70.259 68.868 -0.058 0.000 1.170 113 T HN 0.383 nan 8.240 nan 0.000 0.509 114 G N 0.067 108.705 108.800 -0.271 0.000 2.544 114 G HA2 0.407 4.374 3.960 0.010 0.000 0.242 114 G HA3 0.407 4.374 3.960 0.010 0.000 0.242 114 G C 1.157 175.870 174.900 -0.312 0.000 1.247 114 G CA -0.720 44.188 45.100 -0.319 0.000 0.840 114 G HN 0.958 nan 8.290 nan 0.000 0.578 115 I N -0.951 119.390 120.570 -0.381 0.000 2.567 115 I HA -0.129 4.047 4.170 0.010 0.000 0.257 115 I C 1.715 177.589 176.117 -0.404 0.000 1.184 115 I CA 0.683 61.782 61.300 -0.335 0.000 1.451 115 I CB -0.452 37.379 38.000 -0.282 0.000 1.089 115 I HN 0.385 nan 8.210 nan 0.000 0.441 116 H N 1.759 120.637 119.070 -0.319 0.000 2.521 116 H HA 0.039 4.601 4.556 0.010 0.000 0.286 116 H C 0.744 175.807 175.328 -0.440 0.000 1.034 116 H CA 0.702 56.532 56.048 -0.364 0.000 1.278 116 H CB -0.340 29.280 29.762 -0.237 0.000 1.386 116 H HN 0.606 nan 8.280 nan 0.000 0.567 117 Q N 0.804 120.465 119.800 -0.231 0.000 3.150 117 Q HA 0.078 4.424 4.340 0.010 0.000 0.297 117 Q C 0.373 176.352 176.000 -0.034 0.000 1.382 117 Q CA -0.226 55.570 55.803 -0.011 0.000 1.059 117 Q CB 0.121 28.888 28.738 0.048 0.000 1.559 117 Q HN 0.586 nan 8.270 nan 0.000 0.548 118 H N 0.561 119.714 119.070 0.138 0.000 2.353 118 H HA -0.161 4.401 4.556 0.010 0.000 0.300 118 H C 2.130 177.468 175.328 0.017 0.000 1.090 118 H CA 1.537 57.626 56.048 0.069 0.000 1.327 118 H CB 0.263 30.066 29.762 0.069 0.000 1.383 118 H HN 0.589 nan 8.280 nan 0.000 0.508 119 A N 1.062 123.957 122.820 0.125 0.000 1.908 119 A HA -0.189 4.138 4.320 0.010 0.000 0.218 119 A C 2.518 180.036 177.584 -0.110 0.000 1.181 119 A CA 1.790 53.822 52.037 -0.008 0.000 0.627 119 A CB -1.109 17.858 19.000 -0.056 0.000 0.818 119 A HN 0.490 nan 8.150 nan 0.000 0.445 120 A N -0.417 122.334 122.820 -0.115 0.000 1.897 120 A HA 0.009 4.335 4.320 0.010 0.000 0.215 120 A C 2.131 179.446 177.584 -0.448 0.000 1.181 120 A CA 1.364 53.195 52.037 -0.343 0.000 0.620 120 A CB -0.546 18.374 19.000 -0.133 0.000 0.821 120 A HN 0.474 nan 8.150 nan 0.000 0.443 121 I N -0.203 120.298 120.570 -0.116 0.000 2.226 121 I HA -0.282 3.894 4.170 0.010 0.000 0.245 121 I C 2.919 179.028 176.117 -0.013 0.000 1.100 121 I CA 1.077 62.385 61.300 0.014 0.000 1.374 121 I CB -0.204 37.827 38.000 0.052 0.000 1.057 121 I HN 0.365 nan 8.210 nan 0.000 0.413 122 A N 0.476 123.273 122.820 -0.037 0.000 1.930 122 A HA -0.187 4.139 4.320 0.010 0.000 0.217 122 A C 2.224 179.765 177.584 -0.071 0.000 1.175 122 A CA 1.298 53.323 52.037 -0.019 0.000 0.627 122 A CB -0.694 18.302 19.000 -0.006 0.000 0.815 122 A HN 0.406 nan 8.150 nan 0.000 0.443 123 L N -1.208 119.890 121.223 -0.208 0.000 2.017 123 L HA -0.166 4.180 4.340 0.010 0.000 0.208 123 L C 2.272 179.051 176.870 -0.152 0.000 1.073 123 L CA 2.082 56.778 54.840 -0.239 0.000 0.745 123 L CB -0.853 40.967 42.059 -0.398 0.000 0.894 123 L HN 0.437 nan 8.230 nan 0.000 0.432 124 Y N 0.099 120.381 120.300 -0.030 0.000 2.200 124 Y HA -0.153 4.402 4.550 0.008 0.000 0.290 124 Y C 2.659 178.662 175.900 0.171 0.000 1.137 124 Y CA 1.493 59.573 58.100 -0.034 0.000 1.163 124 Y CB -1.789 36.519 38.460 -0.254 0.000 0.988 124 Y HN 0.208 nan 8.280 nan 0.000 0.518 125 T N -0.030 114.672 114.554 0.247 0.000 2.720 125 T HA -0.205 4.151 4.350 0.010 0.000 0.268 125 T C 1.931 176.720 174.700 0.149 0.000 1.037 125 T CA 1.499 63.715 62.100 0.192 0.000 1.144 125 T CB -0.290 68.653 68.868 0.125 0.000 0.864 125 T HN 0.266 nan 8.240 nan 0.000 0.444 126 R N 1.128 121.693 120.500 0.107 0.000 2.249 126 R HA 0.001 4.347 4.340 0.010 0.000 0.230 126 R C 0.505 176.869 176.300 0.107 0.000 1.121 126 R CA 1.026 57.174 56.100 0.080 0.000 0.997 126 R CB -0.137 30.188 30.300 0.041 0.000 0.867 126 R HN 0.462 nan 8.270 nan 0.000 0.465 127 N N -1.468 117.340 118.700 0.180 0.000 2.416 127 N HA 0.176 4.922 4.740 0.010 0.000 0.267 127 N C -0.043 175.580 175.510 0.188 0.000 1.294 127 N CA 0.372 53.540 53.050 0.196 0.000 0.891 127 N CB 1.949 40.576 38.487 0.234 0.000 1.238 127 N HN 0.166 nan 8.380 nan 0.000 0.508 128 G N -0.213 108.669 108.800 0.138 0.000 2.175 128 G HA2 -0.318 3.648 3.960 0.010 0.000 0.244 128 G HA3 -0.318 3.648 3.960 0.010 0.000 0.244 128 G C -0.302 174.558 174.900 -0.067 0.000 0.982 128 G CA -0.315 44.790 45.100 0.008 0.000 0.641 128 G HN 0.354 nan 8.290 nan 0.000 0.527 129 Y N 1.402 121.743 120.300 0.067 0.000 2.336 129 Y HA 0.517 5.075 4.550 0.014 0.000 0.331 129 Y C 1.170 177.112 175.900 0.070 0.000 1.211 129 Y CA 0.205 58.341 58.100 0.059 0.000 1.346 129 Y CB 0.673 39.182 38.460 0.082 0.000 1.271 129 Y HN 0.233 nan 8.280 nan 0.000 0.538 130 Q N 1.203 121.110 119.800 0.179 0.000 2.394 130 Q HA 0.322 4.668 4.340 0.010 0.000 0.273 130 Q C -0.666 175.429 176.000 0.158 0.000 1.089 130 Q CA -1.099 54.787 55.803 0.139 0.000 0.812 130 Q CB 2.107 30.893 28.738 0.080 0.000 1.353 130 Q HN 0.759 nan 8.270 nan 0.000 0.438 131 T N -0.043 114.597 114.554 0.144 0.000 2.903 131 T HA 0.386 4.742 4.350 0.010 0.000 0.314 131 T C 0.177 174.973 174.700 0.160 0.000 1.078 131 T CA -0.357 61.837 62.100 0.157 0.000 1.114 131 T CB 0.752 69.695 68.868 0.126 0.000 0.987 131 T HN 0.808 nan 8.240 nan 0.000 0.548 132 R N -0.376 120.251 120.500 0.211 0.000 2.762 132 R HA 0.594 4.940 4.340 0.010 0.000 0.271 132 R C -1.036 175.389 176.300 0.208 0.000 1.038 132 R CA -1.111 55.098 56.100 0.182 0.000 0.906 132 R CB 0.288 30.693 30.300 0.175 0.000 1.259 132 R HN 0.697 nan 8.270 nan 0.000 0.457 133 C N 0.825 120.181 119.300 0.093 0.000 2.563 133 C HA 0.670 5.136 4.460 0.010 0.000 0.358 133 C C 1.276 176.023 174.990 -0.405 0.000 1.336 133 C CA -0.189 58.806 59.018 -0.040 0.000 2.454 133 C CB 0.301 28.004 27.740 -0.062 0.000 2.448 133 C HN 0.869 nan 8.230 nan 0.000 0.670 134 A N 1.096 123.342 122.820 -0.958 0.000 2.624 134 A HA 0.352 4.678 4.320 0.010 0.000 0.231 134 A C -0.314 176.867 177.584 -0.671 0.000 1.034 134 A CA 0.684 51.788 52.037 -1.556 0.000 0.754 134 A CB -0.444 18.084 19.000 -0.787 0.000 0.953 134 A HN 0.974 nan 8.150 nan 0.000 0.509 135 F N -0.722 118.918 119.950 -0.516 0.000 2.603 135 F HA 0.757 5.291 4.527 0.011 0.000 0.317 135 F C 0.335 176.035 175.800 -0.167 0.000 1.066 135 F CA -1.035 56.815 58.000 -0.250 0.000 0.941 135 F CB 0.993 39.880 39.000 -0.188 0.000 1.291 135 F HN 0.793 nan 8.300 nan 0.000 0.472 136 A N 1.873 124.700 122.820 0.012 0.000 2.561 136 A HA 0.376 4.702 4.320 0.010 0.000 0.234 136 A C -2.020 175.491 177.584 -0.122 0.000 1.055 136 A CA -0.798 51.188 52.037 -0.086 0.000 0.756 136 A CB -0.704 18.256 19.000 -0.067 0.000 0.986 136 A HN 0.658 nan 8.150 nan 0.000 0.505 137 P HA 0.258 nan 4.420 nan 0.000 0.241 137 P C -1.162 175.893 177.300 -0.408 0.000 1.783 137 P CA 0.067 62.959 63.100 -0.347 0.000 1.052 137 P CB -0.217 31.297 31.700 -0.310 0.000 1.594 138 Y N -0.328 119.874 120.300 -0.163 0.000 2.457 138 Y HA 0.602 5.158 4.550 0.010 0.000 0.333 138 Y C 0.882 176.693 175.900 -0.149 0.000 1.119 138 Y CA -0.771 57.253 58.100 -0.127 0.000 1.143 138 Y CB 1.287 39.714 38.460 -0.054 0.000 1.230 138 Y HN -0.120 nan 8.280 nan 0.000 0.469 139 Q N 3.188 123.056 119.800 0.114 0.000 2.333 139 Q HA 0.413 4.759 4.340 0.010 0.000 0.267 139 Q C -2.560 173.493 176.000 0.088 0.000 1.012 139 Q CA -2.524 53.298 55.803 0.032 0.000 0.824 139 Q CB 1.513 30.262 28.738 0.018 0.000 1.290 139 Q HN 0.259 nan 8.270 nan 0.000 0.449 140 P HA -0.174 nan 4.420 nan 0.000 0.191 140 P C -0.259 177.111 177.300 0.116 0.000 0.942 140 P CA 0.550 63.743 63.100 0.154 0.000 1.312 140 P CB 0.149 31.890 31.700 0.069 0.000 1.452 141 D N 2.014 122.486 120.400 0.119 0.000 2.371 141 D HA -0.009 4.637 4.640 0.010 0.000 0.221 141 D C -1.283 174.997 176.300 -0.032 0.000 0.986 141 D CA -0.763 53.247 54.000 0.017 0.000 0.899 141 D CB -1.349 39.435 40.800 -0.026 0.000 0.902 141 D HN 0.200 nan 8.370 nan 0.000 0.530 142 P HA -0.188 nan 4.420 nan 0.000 0.252 142 P C -0.531 176.720 177.300 -0.082 0.000 1.084 142 P CA 0.537 63.603 63.100 -0.058 0.000 0.762 142 P CB 0.028 31.724 31.700 -0.006 0.000 0.657 143 L N 3.145 124.286 121.223 -0.136 0.000 2.272 143 L HA 0.306 4.652 4.340 0.010 0.000 0.289 143 L C 0.797 177.502 176.870 -0.275 0.000 1.032 143 L CA 0.151 54.881 54.840 -0.184 0.000 0.810 143 L CB 1.329 43.280 42.059 -0.179 0.000 1.205 143 L HN 0.318 nan 8.230 nan 0.000 0.422 144 S N 2.148 117.650 115.700 -0.331 0.000 2.648 144 S HA 0.729 5.205 4.470 0.010 0.000 0.305 144 S C -0.434 173.824 174.600 -0.569 0.000 1.094 144 S CA -0.523 57.341 58.200 -0.561 0.000 0.983 144 S CB 2.728 65.408 63.200 -0.867 0.000 1.101 144 S HN 0.286 nan 8.310 nan 0.000 0.514 145 V N 2.585 122.126 119.914 -0.621 0.000 2.487 145 V HA 0.534 4.660 4.120 0.010 0.000 0.298 145 V C -1.358 174.420 176.094 -0.526 0.000 1.028 145 V CA -0.603 61.453 62.300 -0.407 0.000 0.860 145 V CB 0.867 32.585 31.823 -0.175 0.000 0.991 145 V HN 0.733 nan 8.190 nan 0.000 0.427 146 F N 4.602 124.555 119.950 0.005 0.000 2.450 146 F HA 0.803 5.335 4.527 0.009 0.000 0.332 146 F C 0.300 176.195 175.800 0.158 0.000 1.093 146 F CA -0.583 57.484 58.000 0.111 0.000 1.003 146 F CB 1.688 40.777 39.000 0.148 0.000 1.151 146 F HN 0.252 nan 8.300 nan 0.000 0.474 147 M N 2.360 122.180 119.600 0.368 0.000 2.531 147 M HA 0.534 5.020 4.480 0.010 0.000 0.286 147 M C -1.173 175.295 176.300 0.279 0.000 1.232 147 M CA -0.710 54.754 55.300 0.273 0.000 0.877 147 M CB 3.460 36.180 32.600 0.200 0.000 1.726 147 M HN 0.749 nan 8.290 nan 0.000 0.463 148 E N 0.671 121.013 120.200 0.237 0.000 2.454 148 E HA 0.736 5.092 4.350 0.010 0.000 0.279 148 E C -1.747 174.814 176.600 -0.065 0.000 1.029 148 E CA -1.228 55.257 56.400 0.141 0.000 0.831 148 E CB 3.088 32.810 29.700 0.036 0.000 1.405 148 E HN 0.564 nan 8.360 nan 0.000 0.463 149 K N 1.050 121.288 120.400 -0.270 0.000 2.565 149 K HA 0.347 4.673 4.320 0.010 0.000 0.251 149 K C -2.884 173.504 176.600 -0.353 0.000 0.956 149 K CA -2.072 53.916 56.287 -0.499 0.000 0.809 149 K CB 2.179 33.956 32.500 -1.204 0.000 1.267 149 K HN 0.391 nan 8.250 nan 0.000 0.438 150 P HA 0.134 nan 4.420 nan 0.000 0.281 150 P C 0.152 177.105 177.300 -0.577 0.000 1.252 150 P CA -0.359 62.526 63.100 -0.359 0.000 0.778 150 P CB 0.998 32.506 31.700 -0.321 0.000 0.895 151 L N 1.950 122.894 121.223 -0.465 0.000 2.253 151 L HA 0.131 4.477 4.340 0.010 0.000 0.205 151 L C 0.190 176.729 176.870 -0.552 0.000 1.078 151 L CA 0.580 55.155 54.840 -0.442 0.000 0.805 151 L CB -0.368 41.576 42.059 -0.193 0.000 0.963 151 L HN 0.288 nan 8.230 nan 0.000 0.459 152 F N 0.000 119.933 119.950 -0.028 0.000 2.286 152 F HA 0.000 4.528 4.527 0.002 0.000 0.279 152 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 152 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574