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 3orb_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.228 0.000 1.302 2 R N 0.297 120.746 120.500 -0.085 0.000 2.752 2 R HA -0.098 4.242 4.340 -0.000 0.000 0.430 2 R C -1.002 175.354 176.300 0.094 0.000 0.397 2 R CA 1.060 57.161 56.100 0.002 0.000 1.419 2 R CB -1.633 28.676 30.300 0.016 0.000 1.974 2 R HN 0.691 nan 8.270 nan 0.000 0.286 3 H N 2.937 122.002 119.070 -0.008 0.000 3.238 3 H HA -0.026 4.530 4.556 -0.000 0.000 0.250 3 H C 0.988 176.311 175.328 -0.009 0.000 0.826 3 H CA 1.611 57.654 56.048 -0.008 0.000 1.409 3 H CB 0.113 29.871 29.762 -0.007 0.000 1.458 3 H HN 0.152 nan 8.280 nan 0.000 0.514 4 R N 0.192 120.746 120.500 0.090 0.000 3.919 4 R HA -0.167 4.172 4.340 -0.000 0.000 0.412 4 R C -0.228 176.087 176.300 0.026 0.000 1.102 4 R CA 0.578 56.701 56.100 0.038 0.000 1.082 4 R CB -1.666 28.653 30.300 0.032 0.000 1.671 4 R HN 0.545 nan 8.270 nan 0.000 0.540 5 K N 1.246 121.664 120.400 0.029 0.000 2.098 5 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 5 K C 0.518 177.118 176.600 -0.000 0.000 0.973 5 K CA -0.129 56.165 56.287 0.011 0.000 0.898 5 K CB 1.532 34.039 32.500 0.010 0.000 1.057 5 K HN 0.202 nan 8.250 nan 0.000 0.447 6 S N -0.649 115.044 115.700 -0.012 0.000 2.599 6 S HA 0.832 5.302 4.470 -0.000 0.000 0.294 6 S C -0.285 174.295 174.600 -0.034 0.000 1.094 6 S CA -0.681 57.505 58.200 -0.024 0.000 0.931 6 S CB 1.865 65.046 63.200 -0.030 0.000 1.093 6 S HN 0.907 nan 8.310 nan 0.000 0.488 7 G N 1.172 109.944 108.800 -0.046 0.000 3.353 7 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.682 7 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.682 7 G C -0.775 174.101 174.900 -0.040 0.000 1.192 7 G CA -1.147 43.916 45.100 -0.061 0.000 1.111 7 G HN 0.792 nan 8.290 nan 0.000 0.493 8 R N 1.185 121.660 120.500 -0.043 0.000 2.442 8 R HA 0.245 4.585 4.340 -0.000 0.000 0.291 8 R C 1.782 178.092 176.300 0.016 0.000 1.069 8 R CA 0.224 56.319 56.100 -0.008 0.000 1.022 8 R CB 0.710 31.015 30.300 0.008 0.000 0.976 8 R HN 0.759 nan 8.270 nan 0.000 0.443 9 Q N 3.719 123.527 119.800 0.013 0.000 2.187 9 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 9 Q C 0.167 176.179 176.000 0.021 0.000 0.957 9 Q CA 0.680 56.492 55.803 0.016 0.000 0.857 9 Q CB 0.299 29.038 28.738 0.001 0.000 0.929 9 Q HN 0.525 nan 8.270 nan 0.000 0.453 10 L N 1.600 122.833 121.223 0.017 0.000 3.865 10 L HA -0.270 4.070 4.340 -0.000 0.000 0.408 10 L C -0.640 176.201 176.870 -0.049 0.000 1.209 10 L CA 1.599 56.441 54.840 0.003 0.000 0.940 10 L CB -2.904 39.187 42.059 0.054 0.000 1.971 10 L HN 0.614 nan 8.230 nan 0.000 0.899 11 N N -0.271 118.404 118.700 -0.041 0.000 2.698 11 N HA -0.246 4.494 4.740 -0.000 0.000 0.258 11 N C 0.609 176.066 175.510 -0.089 0.000 0.978 11 N CA 1.407 54.425 53.050 -0.054 0.000 0.777 11 N CB -0.087 38.370 38.487 -0.051 0.000 0.907 11 N HN 0.601 nan 8.380 nan 0.000 0.543 12 R N -0.499 119.949 120.500 -0.088 0.000 2.909 12 R HA 0.435 4.774 4.340 -0.000 0.000 0.262 12 R C -1.121 175.156 176.300 -0.038 0.000 1.095 12 R CA -0.941 55.082 56.100 -0.128 0.000 0.965 12 R CB 0.848 30.975 30.300 -0.288 0.000 1.300 12 R HN 0.197 nan 8.270 nan 0.000 0.442 13 N N -0.966 117.736 118.700 0.002 0.000 2.229 13 N HA 0.180 4.920 4.740 -0.000 0.000 0.298 13 N C -0.202 175.348 175.510 0.066 0.000 1.114 13 N CA -0.579 52.493 53.050 0.037 0.000 0.776 13 N CB 1.948 40.461 38.487 0.044 0.000 1.501 13 N HN 0.367 nan 8.380 nan 0.000 0.474 14 S N 1.180 116.911 115.700 0.052 0.000 2.426 14 S HA -0.314 4.155 4.470 -0.000 0.000 0.259 14 S C 1.803 176.452 174.600 0.080 0.000 1.096 14 S CA 2.793 61.028 58.200 0.059 0.000 1.219 14 S CB -0.637 62.586 63.200 0.037 0.000 1.124 14 S HN 0.821 nan 8.310 nan 0.000 0.436 15 S N 1.057 116.800 115.700 0.072 0.000 2.444 15 S HA -0.319 4.151 4.470 -0.000 0.000 0.225 15 S C 1.623 176.294 174.600 0.118 0.000 1.042 15 S CA 1.884 60.127 58.200 0.071 0.000 1.132 15 S CB -1.338 61.893 63.200 0.050 0.000 1.099 15 S HN 0.751 nan 8.310 nan 0.000 0.417 16 H N 1.758 120.834 119.070 0.010 0.000 2.362 16 H HA -0.148 4.408 4.556 0.000 0.000 0.294 16 H C 2.625 177.956 175.328 0.005 0.000 1.113 16 H CA 1.768 57.814 56.048 -0.003 0.000 1.253 16 H CB 0.001 29.756 29.762 -0.012 0.000 1.363 16 H HN 0.258 nan 8.280 nan 0.000 0.494 17 R N -0.044 120.580 120.500 0.208 0.000 2.080 17 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 17 R C 2.674 179.151 176.300 0.296 0.000 1.137 17 R CA 1.928 58.152 56.100 0.207 0.000 0.943 17 R CB -0.371 30.067 30.300 0.230 0.000 0.846 17 R HN 0.580 nan 8.270 nan 0.000 0.431 18 Q N 0.460 120.394 119.800 0.223 0.000 2.124 18 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 18 Q C 1.949 178.033 176.000 0.141 0.000 0.977 18 Q CA 1.741 57.657 55.803 0.189 0.000 0.850 18 Q CB -0.140 28.661 28.738 0.104 0.000 0.901 18 Q HN 0.330 nan 8.270 nan 0.000 0.429 19 A N 2.042 124.919 122.820 0.094 0.000 1.859 19 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 19 A C 2.249 179.848 177.584 0.025 0.000 1.198 19 A CA 2.308 54.366 52.037 0.035 0.000 0.629 19 A CB -0.969 18.022 19.000 -0.015 0.000 0.830 19 A HN 0.770 nan 8.150 nan 0.000 0.446 20 M N -2.652 116.952 119.600 0.006 0.000 2.175 20 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 20 M C 1.914 178.112 176.300 -0.170 0.000 1.063 20 M CA 1.907 57.133 55.300 -0.123 0.000 1.119 20 M CB -0.649 31.811 32.600 -0.233 0.000 1.377 20 M HN 0.190 nan 8.290 nan 0.000 0.415 21 F N 0.662 120.633 119.950 0.035 0.000 2.365 21 F HA 0.024 4.551 4.527 -0.000 0.000 0.300 21 F C 2.765 178.573 175.800 0.013 0.000 1.090 21 F CA 1.009 59.020 58.000 0.018 0.000 1.408 21 F CB -0.341 38.665 39.000 0.011 0.000 1.060 21 F HN 0.175 nan 8.300 nan 0.000 0.534 22 R N 0.792 121.378 120.500 0.143 0.000 2.055 22 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 22 R C 1.948 178.280 176.300 0.053 0.000 1.143 22 R CA 1.626 57.773 56.100 0.078 0.000 0.945 22 R CB -0.384 29.939 30.300 0.039 0.000 0.841 22 R HN 0.276 nan 8.270 nan 0.000 0.429 23 N N -0.017 118.699 118.700 0.026 0.000 2.364 23 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 23 N C 1.729 177.255 175.510 0.026 0.000 1.022 23 N CA 1.165 54.224 53.050 0.016 0.000 0.883 23 N CB 0.019 38.501 38.487 -0.009 0.000 0.965 23 N HN 0.293 nan 8.380 nan 0.000 0.438 24 M N 0.623 120.239 119.600 0.026 0.000 2.325 24 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 24 M C 2.158 178.507 176.300 0.083 0.000 1.094 24 M CA 0.698 56.021 55.300 0.039 0.000 1.161 24 M CB 0.130 32.739 32.600 0.014 0.000 1.358 24 M HN 0.063 nan 8.290 nan 0.000 0.446 25 A N 0.194 123.074 122.820 0.100 0.000 1.908 25 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 25 A C 2.224 179.853 177.584 0.074 0.000 1.181 25 A CA 1.929 54.020 52.037 0.089 0.000 0.627 25 A CB -1.759 17.290 19.000 0.083 0.000 0.818 25 A HN 0.617 nan 8.150 nan 0.000 0.445 26 G N -1.088 107.753 108.800 0.068 0.000 2.418 26 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 26 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 26 G C 1.836 176.782 174.900 0.077 0.000 1.158 26 G CA 1.290 46.428 45.100 0.062 0.000 0.771 26 G HN 0.485 nan 8.290 nan 0.000 0.545 27 S N 0.024 115.785 115.700 0.102 0.000 2.355 27 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 27 S C 2.182 176.899 174.600 0.195 0.000 1.031 27 S CA 1.093 59.400 58.200 0.178 0.000 0.993 27 S CB -0.252 63.035 63.200 0.145 0.000 0.859 27 S HN 0.283 nan 8.310 nan 0.000 0.453 28 L N 1.642 122.944 121.223 0.132 0.000 1.994 28 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 28 L C 2.226 179.163 176.870 0.111 0.000 1.071 28 L CA 1.576 56.491 54.840 0.126 0.000 0.745 28 L CB -0.720 41.400 42.059 0.100 0.000 0.892 28 L HN 0.105 nan 8.230 nan 0.000 0.431 29 V N 0.112 120.075 119.914 0.081 0.000 2.287 29 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 29 V C 2.803 178.919 176.094 0.038 0.000 1.053 29 V CA 2.288 64.625 62.300 0.062 0.000 1.027 29 V CB -0.684 31.166 31.823 0.045 0.000 0.646 29 V HN 0.560 nan 8.190 nan 0.000 0.447 30 R N -0.342 120.160 120.500 0.004 0.000 2.088 30 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 30 R C 2.178 178.383 176.300 -0.158 0.000 1.136 30 R CA 2.410 58.438 56.100 -0.120 0.000 0.926 30 R CB -0.348 29.814 30.300 -0.230 0.000 0.837 30 R HN 0.661 nan 8.270 nan 0.000 0.429 31 H N -0.114 118.986 119.070 0.050 0.000 2.548 31 H HA 0.161 4.717 4.556 -0.000 0.000 0.265 31 H C 0.250 175.615 175.328 0.061 0.000 0.969 31 H CA 0.751 56.831 56.048 0.052 0.000 1.155 31 H CB 0.502 30.296 29.762 0.053 0.000 1.394 31 H HN 0.403 nan 8.280 nan 0.000 0.570 32 E N -0.976 119.320 120.200 0.159 0.000 3.812 32 E HA -0.249 4.101 4.350 -0.000 0.000 0.321 32 E C -0.571 176.114 176.600 0.140 0.000 0.674 32 E CA 1.313 57.795 56.400 0.136 0.000 1.113 32 E CB -1.395 28.372 29.700 0.111 0.000 1.602 32 E HN 0.422 nan 8.360 nan 0.000 0.440 33 I N 0.112 120.778 120.570 0.160 0.000 2.610 33 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 33 I C -0.231 175.981 176.117 0.159 0.000 1.163 33 I CA -0.844 60.551 61.300 0.158 0.000 1.044 33 I CB 1.688 39.775 38.000 0.144 0.000 1.251 33 I HN 0.100 nan 8.210 nan 0.000 0.424 34 I N 0.907 121.564 120.570 0.146 0.000 2.969 34 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 34 I C -0.916 175.218 176.117 0.029 0.000 1.149 34 I CA -0.942 60.404 61.300 0.076 0.000 1.008 34 I CB 2.272 40.289 38.000 0.029 0.000 1.232 34 I HN 0.514 nan 8.210 nan 0.000 0.435 35 K N 2.544 122.870 120.400 -0.123 0.000 2.185 35 K HA 0.684 5.004 4.320 -0.000 0.000 0.269 35 K C -1.156 175.316 176.600 -0.213 0.000 0.987 35 K CA 0.001 56.069 56.287 -0.365 0.000 0.865 35 K CB 1.764 33.874 32.500 -0.651 0.000 1.090 35 K HN 0.946 nan 8.250 nan 0.000 0.450 36 T N 0.622 115.067 114.554 -0.182 0.000 2.731 36 T HA 0.199 4.549 4.350 -0.000 0.000 0.300 36 T C -1.060 173.572 174.700 -0.113 0.000 1.283 36 T CA -0.444 61.584 62.100 -0.120 0.000 1.005 36 T CB 1.120 69.945 68.868 -0.071 0.000 1.420 36 T HN 0.762 nan 8.240 nan 0.000 0.503 37 T N 1.575 116.073 114.554 -0.092 0.000 2.940 37 T HA 0.169 4.519 4.350 -0.000 0.000 0.309 37 T C 1.497 176.159 174.700 -0.064 0.000 1.056 37 T CA -0.194 61.852 62.100 -0.090 0.000 1.137 37 T CB 0.439 69.259 68.868 -0.080 0.000 0.976 37 T HN 0.465 nan 8.240 nan 0.000 0.547 38 L N 4.511 125.689 121.223 -0.075 0.000 1.989 38 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 38 L C -0.847 176.013 176.870 -0.018 0.000 1.071 38 L CA 1.726 56.538 54.840 -0.046 0.000 0.749 38 L CB -1.945 40.078 42.059 -0.061 0.000 0.890 38 L HN 0.556 nan 8.230 nan 0.000 0.431 39 P HA -0.222 nan 4.420 nan 0.000 0.215 39 P C 1.560 178.892 177.300 0.053 0.000 1.163 39 P CA 1.937 65.041 63.100 0.007 0.000 0.894 39 P CB -0.055 31.644 31.700 -0.001 0.000 0.791 40 K N -0.608 119.832 120.400 0.068 0.000 2.001 40 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 40 K C 2.222 178.933 176.600 0.185 0.000 1.050 40 K CA 1.824 58.209 56.287 0.162 0.000 0.934 40 K CB -0.973 31.555 32.500 0.047 0.000 0.718 40 K HN -0.010 nan 8.250 nan 0.000 0.443 41 A N 1.516 124.388 122.820 0.088 0.000 1.927 41 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 41 A C 1.976 179.594 177.584 0.058 0.000 1.185 41 A CA 2.086 54.165 52.037 0.071 0.000 0.639 41 A CB -0.497 18.523 19.000 0.034 0.000 0.820 41 A HN 0.256 nan 8.150 nan 0.000 0.451 42 K N -0.856 119.567 120.400 0.037 0.000 2.026 42 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 42 K C 2.127 178.720 176.600 -0.011 0.000 1.048 42 K CA 1.474 57.766 56.287 0.009 0.000 0.929 42 K CB -0.119 32.380 32.500 -0.001 0.000 0.713 42 K HN 0.482 nan 8.250 nan 0.000 0.439 43 E N 0.660 120.855 120.200 -0.008 0.000 2.106 43 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 43 E C 1.997 178.495 176.600 -0.171 0.000 0.984 43 E CA 0.570 56.890 56.400 -0.133 0.000 0.806 43 E CB -0.139 29.430 29.700 -0.219 0.000 0.750 43 E HN 0.117 nan 8.360 nan 0.000 0.458 44 L N 1.923 123.169 121.223 0.037 0.000 2.064 44 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 44 L C 2.178 179.058 176.870 0.016 0.000 1.077 44 L CA 1.751 56.655 54.840 0.107 0.000 0.766 44 L CB -0.417 41.747 42.059 0.174 0.000 0.890 44 L HN -0.001 nan 8.230 nan 0.000 0.435 45 R N -0.913 119.583 120.500 -0.005 0.000 2.103 45 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 45 R C 2.168 178.444 176.300 -0.040 0.000 1.142 45 R CA 1.790 57.879 56.100 -0.019 0.000 0.960 45 R CB -0.421 29.861 30.300 -0.030 0.000 0.858 45 R HN 0.427 nan 8.270 nan 0.000 0.439 46 R N 0.101 120.553 120.500 -0.080 0.000 2.307 46 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 46 R C 1.670 177.916 176.300 -0.092 0.000 1.000 46 R CA 0.560 56.604 56.100 -0.093 0.000 1.023 46 R CB 0.353 30.576 30.300 -0.128 0.000 0.908 46 R HN 0.133 nan 8.270 nan 0.000 0.473 47 V N -0.756 119.107 119.914 -0.085 0.000 2.922 47 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 47 V C 1.939 178.029 176.094 -0.006 0.000 1.094 47 V CA 0.695 62.966 62.300 -0.048 0.000 1.106 47 V CB 0.602 32.409 31.823 -0.027 0.000 0.799 47 V HN -0.026 nan 8.190 nan 0.000 0.474 48 V N -0.192 119.726 119.914 0.008 0.000 2.599 48 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 48 V C 2.284 178.377 176.094 -0.002 0.000 1.046 48 V CA 1.357 63.663 62.300 0.011 0.000 1.065 48 V CB -0.349 31.492 31.823 0.030 0.000 0.703 48 V HN 0.533 nan 8.190 nan 0.000 0.464 49 E N 0.282 120.494 120.200 0.021 0.000 2.204 49 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 49 E C -0.722 175.930 176.600 0.086 0.000 0.990 49 E CA 1.416 57.874 56.400 0.098 0.000 0.821 49 E CB -0.553 29.195 29.700 0.080 0.000 0.750 49 E HN 0.590 nan 8.360 nan 0.000 0.477 50 P HA -0.014 nan 4.420 nan 0.000 0.238 50 P C 1.137 178.405 177.300 -0.055 0.000 1.183 50 P CA 0.177 63.277 63.100 -0.000 0.000 0.813 50 P CB 0.228 31.927 31.700 -0.002 0.000 0.944 51 L N -0.431 120.754 121.223 -0.064 0.000 2.079 51 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 51 L C 2.169 178.917 176.870 -0.204 0.000 1.081 51 L CA 1.761 56.542 54.840 -0.098 0.000 0.752 51 L CB -1.280 40.742 42.059 -0.063 0.000 0.896 51 L HN -0.072 nan 8.230 nan 0.000 0.433 52 I N -1.756 118.667 120.570 -0.245 0.000 2.193 52 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 52 I C 2.197 178.059 176.117 -0.425 0.000 1.084 52 I CA 1.289 62.335 61.300 -0.422 0.000 1.365 52 I CB -0.531 37.035 38.000 -0.724 0.000 1.064 52 I HN 0.176 nan 8.210 nan 0.000 0.410 53 T N 1.429 115.805 114.554 -0.296 0.000 2.699 53 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 53 T C 1.847 176.478 174.700 -0.115 0.000 1.036 53 T CA 1.455 63.483 62.100 -0.119 0.000 1.147 53 T CB -0.394 68.500 68.868 0.044 0.000 0.862 53 T HN 0.144 nan 8.240 nan 0.000 0.446 54 L N 1.601 122.744 121.223 -0.132 0.000 2.017 54 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 54 L C 2.560 179.304 176.870 -0.210 0.000 1.073 54 L CA 1.909 56.685 54.840 -0.106 0.000 0.745 54 L CB -1.156 40.858 42.059 -0.075 0.000 0.894 54 L HN 0.255 nan 8.230 nan 0.000 0.432 55 A N -1.151 121.374 122.820 -0.492 0.000 2.216 55 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 55 A C 2.007 179.400 177.584 -0.318 0.000 1.160 55 A CA 0.972 52.456 52.037 -0.922 0.000 0.725 55 A CB -0.636 17.715 19.000 -1.082 0.000 0.784 55 A HN 0.515 nan 8.150 nan 0.000 0.472 56 K N -0.219 120.086 120.400 -0.158 0.000 2.504 56 K HA -0.011 4.309 4.320 -0.000 0.000 0.195 56 K C -0.405 176.221 176.600 0.042 0.000 1.036 56 K CA 0.683 56.947 56.287 -0.039 0.000 0.984 56 K CB -0.033 32.454 32.500 -0.021 0.000 0.788 56 K HN 0.301 nan 8.250 nan 0.000 0.488 57 T N 1.376 115.986 114.554 0.093 0.000 2.930 57 T HA 0.065 4.415 4.350 -0.000 0.000 0.313 57 T C -1.269 173.587 174.700 0.260 0.000 1.019 57 T CA -0.762 61.422 62.100 0.140 0.000 1.004 57 T CB 1.462 70.392 68.868 0.103 0.000 0.987 57 T HN -0.056 nan 8.240 nan 0.000 0.456 58 D N 3.185 123.718 120.400 0.221 0.000 2.393 58 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 58 D C 0.053 176.366 176.300 0.022 0.000 1.192 58 D CA 0.079 54.184 54.000 0.175 0.000 0.882 58 D CB 0.407 41.281 40.800 0.124 0.000 1.038 58 D HN 0.519 nan 8.370 nan 0.000 0.499 59 S N 1.443 117.126 115.700 -0.027 0.000 2.667 59 S HA 0.397 4.867 4.470 -0.000 0.000 0.292 59 S C 0.896 175.417 174.600 -0.131 0.000 1.126 59 S CA -0.747 57.421 58.200 -0.053 0.000 0.881 59 S CB 1.390 64.592 63.200 0.003 0.000 1.132 59 S HN 0.049 nan 8.310 nan 0.000 0.492 60 V N 1.523 121.378 119.914 -0.098 0.000 2.270 60 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 60 V C 3.022 179.072 176.094 -0.073 0.000 1.043 60 V CA 2.398 64.631 62.300 -0.111 0.000 1.014 60 V CB -1.690 30.087 31.823 -0.078 0.000 0.645 60 V HN 1.031 nan 8.190 nan 0.000 0.447 61 A N 0.730 123.534 122.820 -0.027 0.000 1.870 61 A HA -0.400 3.920 4.320 -0.000 0.000 0.219 61 A C 1.993 179.598 177.584 0.037 0.000 1.286 61 A CA 2.854 54.897 52.037 0.010 0.000 0.682 61 A CB -1.345 17.668 19.000 0.022 0.000 0.844 61 A HN 0.693 nan 8.150 nan 0.000 0.460 62 N N -1.205 117.532 118.700 0.062 0.000 2.184 62 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 62 N C 2.040 177.689 175.510 0.233 0.000 1.011 62 N CA 1.370 54.524 53.050 0.173 0.000 0.867 62 N CB -0.175 38.469 38.487 0.261 0.000 0.993 62 N HN 0.488 nan 8.380 nan 0.000 0.433 63 R N 0.773 121.238 120.500 -0.060 0.000 2.062 63 R HA 0.092 4.432 4.340 -0.000 0.000 0.229 63 R C 2.293 178.635 176.300 0.070 0.000 1.128 63 R CA 0.663 56.655 56.100 -0.179 0.000 0.960 63 R CB 0.109 30.106 30.300 -0.504 0.000 0.855 63 R HN 0.161 nan 8.270 nan 0.000 0.432 64 R N 0.678 121.205 120.500 0.045 0.000 2.080 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 64 R C 2.247 178.659 176.300 0.187 0.000 1.137 64 R CA 1.163 57.336 56.100 0.122 0.000 0.943 64 R CB -0.982 29.360 30.300 0.071 0.000 0.846 64 R HN 0.178 nan 8.270 nan 0.000 0.431 65 L N 1.092 122.400 121.223 0.141 0.000 1.989 65 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 65 L C 2.321 179.283 176.870 0.152 0.000 1.071 65 L CA 2.218 57.134 54.840 0.127 0.000 0.749 65 L CB -1.198 40.925 42.059 0.107 0.000 0.890 65 L HN 0.201 nan 8.230 nan 0.000 0.431 66 A N -1.088 121.865 122.820 0.221 0.000 1.986 66 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 66 A C 2.284 180.007 177.584 0.233 0.000 1.171 66 A CA 2.088 54.267 52.037 0.236 0.000 0.640 66 A CB -1.259 17.986 19.000 0.409 0.000 0.811 66 A HN 0.597 nan 8.150 nan 0.000 0.451 67 F N 0.839 120.846 119.950 0.096 0.000 2.186 67 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 67 F C 2.457 178.286 175.800 0.048 0.000 1.090 67 F CA 0.682 58.719 58.000 0.063 0.000 1.307 67 F CB -0.673 38.350 39.000 0.038 0.000 1.019 67 F HN 0.268 nan 8.300 nan 0.000 0.489 68 A N 1.841 124.633 122.820 -0.047 0.000 1.849 68 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 68 A C 1.397 178.888 177.584 -0.155 0.000 1.202 68 A CA 1.327 53.275 52.037 -0.148 0.000 0.629 68 A CB -0.884 18.101 19.000 -0.025 0.000 0.834 68 A HN 0.377 nan 8.150 nan 0.000 0.447 69 R N -0.713 119.753 120.500 -0.057 0.000 2.738 69 R HA 0.294 4.634 4.340 -0.000 0.000 0.268 69 R C 1.122 177.395 176.300 -0.045 0.000 1.062 69 R CA 0.904 56.983 56.100 -0.036 0.000 1.158 69 R CB -0.538 29.765 30.300 0.005 0.000 1.046 69 R HN 0.989 nan 8.270 nan 0.000 0.493 70 T N -1.603 112.934 114.554 -0.027 0.000 12.892 70 T HA -0.378 3.972 4.350 -0.000 0.000 0.418 70 T C 0.736 175.390 174.700 -0.076 0.000 1.450 70 T CA 1.652 63.744 62.100 -0.013 0.000 2.382 70 T CB -1.073 67.824 68.868 0.049 0.000 2.816 70 T HN 0.863 nan 8.240 nan 0.000 0.702 71 R N 2.231 122.589 120.500 -0.236 0.000 3.422 71 R HA -0.066 4.274 4.340 -0.000 0.000 0.267 71 R C -0.822 175.450 176.300 -0.046 0.000 1.074 71 R CA 1.396 57.232 56.100 -0.441 0.000 0.718 71 R CB -2.005 28.108 30.300 -0.313 0.000 1.157 71 R HN 1.065 nan 8.270 nan 0.000 0.440 72 D N -1.707 118.797 120.400 0.173 0.000 2.613 72 D HA 0.280 4.920 4.640 -0.000 0.000 0.230 72 D C 0.243 176.710 176.300 0.279 0.000 1.365 72 D CA -0.583 53.554 54.000 0.229 0.000 0.976 72 D CB 0.653 41.522 40.800 0.115 0.000 1.415 72 D HN 0.168 nan 8.370 nan 0.000 0.589 73 N N 1.888 120.740 118.700 0.254 0.000 2.381 73 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 73 N C 1.408 176.964 175.510 0.076 0.000 1.025 73 N CA 0.533 53.649 53.050 0.111 0.000 0.888 73 N CB 0.339 38.795 38.487 -0.052 0.000 0.965 73 N HN 0.577 nan 8.380 nan 0.000 0.438 74 E N 1.079 121.322 120.200 0.072 0.000 2.017 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 74 E C 1.901 178.540 176.600 0.066 0.000 0.997 74 E CA 1.460 57.890 56.400 0.050 0.000 0.804 74 E CB -0.023 29.696 29.700 0.033 0.000 0.757 74 E HN 0.460 nan 8.360 nan 0.000 0.448 75 I N -0.903 119.715 120.570 0.080 0.000 2.676 75 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 75 I C 2.208 178.394 176.117 0.114 0.000 1.194 75 I CA 0.711 62.057 61.300 0.077 0.000 1.473 75 I CB -0.358 37.682 38.000 0.065 0.000 1.096 75 I HN 0.014 nan 8.210 nan 0.000 0.443 76 V N 1.251 121.262 119.914 0.162 0.000 2.515 76 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 76 V C 2.807 179.059 176.094 0.264 0.000 1.058 76 V CA 1.784 64.230 62.300 0.243 0.000 1.064 76 V CB -0.626 31.361 31.823 0.273 0.000 0.675 76 V HN 0.617 nan 8.190 nan 0.000 0.461 77 A N -0.319 122.592 122.820 0.152 0.000 1.902 77 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 77 A C 2.302 179.961 177.584 0.125 0.000 1.181 77 A CA 2.213 54.321 52.037 0.119 0.000 0.623 77 A CB -0.561 18.473 19.000 0.057 0.000 0.818 77 A HN 0.597 nan 8.150 nan 0.000 0.443 78 K N -0.469 119.986 120.400 0.092 0.000 2.025 78 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 78 K C 0.272 176.908 176.600 0.059 0.000 1.049 78 K CA 0.353 56.677 56.287 0.062 0.000 0.933 78 K CB -0.431 32.092 32.500 0.038 0.000 0.714 78 K HN 0.466 nan 8.250 nan 0.000 0.438 79 L N 1.369 122.621 121.223 0.049 0.000 2.483 79 L HA -0.049 4.291 4.340 -0.000 0.000 0.276 79 L C 0.461 177.366 176.870 0.058 0.000 1.213 79 L CA 0.266 55.065 54.840 -0.068 0.000 0.843 79 L CB -0.030 41.924 42.059 -0.176 0.000 1.107 79 L HN 0.355 nan 8.230 nan 0.000 0.487 80 F N -0.940 119.013 119.950 0.006 0.000 2.519 80 F HA -0.375 4.152 4.527 0.000 0.000 0.716 80 F C 1.717 177.515 175.800 -0.004 0.000 0.487 80 F CA 1.668 59.668 58.000 0.001 0.000 0.842 80 F CB -1.176 37.826 39.000 0.004 0.000 1.683 80 F HN 0.566 nan 8.300 nan 0.000 0.271 81 N N 0.082 118.904 118.700 0.203 0.000 2.251 81 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 81 N C 1.559 177.100 175.510 0.051 0.000 1.019 81 N CA 1.734 54.844 53.050 0.100 0.000 0.862 81 N CB -0.084 38.447 38.487 0.072 0.000 0.992 81 N HN 0.639 nan 8.380 nan 0.000 0.429 82 E N -0.557 119.665 120.200 0.037 0.000 2.184 82 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 82 E C 1.477 178.060 176.600 -0.029 0.000 0.978 82 E CA -0.248 56.150 56.400 -0.003 0.000 0.998 82 E CB 0.028 29.727 29.700 -0.002 0.000 1.240 82 E HN -0.100 nan 8.360 nan 0.000 0.492 83 L N 1.328 122.545 121.223 -0.010 0.000 2.079 83 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 83 L C 2.199 179.084 176.870 0.025 0.000 1.081 83 L CA 2.092 56.946 54.840 0.023 0.000 0.752 83 L CB -1.357 40.766 42.059 0.107 0.000 0.896 83 L HN 0.304 nan 8.230 nan 0.000 0.433 84 G N 0.442 109.214 108.800 -0.047 0.000 2.587 84 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 84 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 84 G C -0.580 174.307 174.900 -0.021 0.000 1.240 84 G CA 1.038 46.093 45.100 -0.074 0.000 0.794 84 G HN 0.363 nan 8.290 nan 0.000 0.580 85 P HA -0.130 nan 4.420 nan 0.000 0.218 85 P C 1.660 178.922 177.300 -0.064 0.000 1.148 85 P CA 1.408 64.497 63.100 -0.018 0.000 0.822 85 P CB -0.125 31.569 31.700 -0.010 0.000 0.784 86 R N -0.347 120.064 120.500 -0.147 0.000 2.091 86 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 86 R C 1.352 177.434 176.300 -0.364 0.000 1.136 86 R CA 1.629 57.532 56.100 -0.328 0.000 0.959 86 R CB -0.806 29.159 30.300 -0.559 0.000 0.856 86 R HN 0.088 nan 8.270 nan 0.000 0.437 87 F N 0.014 119.954 119.950 -0.016 0.000 2.639 87 F HA 0.410 4.937 4.527 -0.000 0.000 0.300 87 F C 1.512 177.342 175.800 0.050 0.000 1.109 87 F CA -0.066 57.960 58.000 0.043 0.000 1.335 87 F CB 0.438 39.416 39.000 -0.037 0.000 1.014 87 F HN 0.123 nan 8.300 nan 0.000 0.537 88 A N -0.298 122.594 122.820 0.120 0.000 2.178 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 88 A C 1.792 179.440 177.584 0.105 0.000 1.157 88 A CA 1.671 53.761 52.037 0.088 0.000 0.689 88 A CB -0.653 18.372 19.000 0.041 0.000 0.787 88 A HN 0.276 nan 8.150 nan 0.000 0.465 89 S N -1.905 113.872 115.700 0.128 0.000 2.754 89 S HA 0.390 4.860 4.470 -0.000 0.000 0.247 89 S C 0.204 174.882 174.600 0.130 0.000 1.031 89 S CA -0.538 57.724 58.200 0.104 0.000 1.014 89 S CB 0.038 63.279 63.200 0.068 0.000 0.918 89 S HN 0.430 nan 8.310 nan 0.000 0.519 90 R N 1.243 121.869 120.500 0.210 0.000 2.320 90 R HA 0.646 4.986 4.340 -0.000 0.000 0.319 90 R C 1.319 177.685 176.300 0.111 0.000 0.969 90 R CA 0.152 56.366 56.100 0.190 0.000 0.857 90 R CB 0.616 31.111 30.300 0.324 0.000 1.160 90 R HN 0.231 nan 8.270 nan 0.000 0.491 91 A N 3.476 126.312 122.820 0.027 0.000 1.899 91 A HA -0.235 4.085 4.320 -0.000 0.000 0.230 91 A C 1.049 178.557 177.584 -0.127 0.000 1.593 91 A CA 2.318 54.338 52.037 -0.027 0.000 0.728 91 A CB -0.643 18.331 19.000 -0.044 0.000 0.848 91 A HN 0.823 nan 8.150 nan 0.000 0.490 92 G N -5.125 103.486 108.800 -0.315 0.000 2.696 92 G HA2 0.532 4.492 3.960 -0.000 0.000 0.151 92 G HA3 0.532 4.492 3.960 -0.000 0.000 0.151 92 G C 0.747 175.101 174.900 -0.910 0.000 1.197 92 G CA 0.528 45.205 45.100 -0.706 0.000 1.053 92 G HN 1.856 nan 8.290 nan 0.000 0.546 93 G N -0.492 107.916 108.800 -0.655 0.000 2.332 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.277 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.277 93 G C 0.465 175.060 174.900 -0.508 0.000 0.884 93 G CA 1.142 45.978 45.100 -0.440 0.000 1.251 93 G HN 0.813 nan 8.290 nan 0.000 0.462 94 Y N -0.405 119.697 120.300 -0.329 0.000 2.632 94 Y HA 0.323 4.873 4.550 0.000 0.000 0.301 94 Y C 1.809 177.476 175.900 -0.388 0.000 1.172 94 Y CA 0.799 58.487 58.100 -0.686 0.000 1.328 94 Y CB 0.273 38.041 38.460 -1.153 0.000 1.016 94 Y HN 0.354 nan 8.280 nan 0.000 0.529 95 T N 0.584 115.068 114.554 -0.117 0.000 2.916 95 T HA 0.631 4.980 4.350 -0.000 0.000 0.305 95 T C -1.207 173.484 174.700 -0.015 0.000 1.119 95 T CA -1.010 61.073 62.100 -0.028 0.000 1.008 95 T CB 1.383 70.243 68.868 -0.014 0.000 1.129 95 T HN 0.327 nan 8.240 nan 0.000 0.480 96 R N 2.904 123.418 120.500 0.023 0.000 2.725 96 R HA 0.761 5.101 4.340 -0.000 0.000 0.277 96 R C -1.288 175.039 176.300 0.045 0.000 0.987 96 R CA -0.961 55.154 56.100 0.025 0.000 0.901 96 R CB 1.255 31.573 30.300 0.030 0.000 1.207 96 R HN 0.458 nan 8.270 nan 0.000 0.463 97 I N 3.694 124.288 120.570 0.040 0.000 2.377 97 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 97 I C -0.468 175.691 176.117 0.069 0.000 0.987 97 I CA -1.083 60.252 61.300 0.058 0.000 1.185 97 I CB 1.735 39.759 38.000 0.040 0.000 1.341 97 I HN 0.500 nan 8.210 nan 0.000 0.455 98 L N 6.624 127.912 121.223 0.108 0.000 2.353 98 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 98 L C -0.131 176.827 176.870 0.147 0.000 1.003 98 L CA -0.751 54.159 54.840 0.117 0.000 0.862 98 L CB 1.037 43.166 42.059 0.117 0.000 1.221 98 L HN 0.523 nan 8.230 nan 0.000 0.430 99 K N 1.905 122.366 120.400 0.102 0.000 2.412 99 K HA 0.101 4.421 4.320 -0.000 0.000 0.284 99 K C 0.726 177.406 176.600 0.134 0.000 1.046 99 K CA -0.276 56.069 56.287 0.097 0.000 0.999 99 K CB 0.648 33.194 32.500 0.076 0.000 0.941 99 K HN 0.738 nan 8.250 nan 0.000 0.474 100 C N 0.544 119.931 119.300 0.145 0.000 3.228 100 C HA 0.333 4.793 4.460 -0.000 0.000 0.290 100 C C 0.908 176.007 174.990 0.181 0.000 1.301 100 C CA -0.271 58.852 59.018 0.174 0.000 1.703 100 C CB -1.087 26.797 27.740 0.241 0.000 2.141 100 C HN 1.009 nan 8.230 nan 0.000 0.656 101 G N 1.019 109.924 108.800 0.175 0.000 3.344 101 G HA2 0.022 3.982 3.960 -0.000 0.000 0.677 101 G HA3 0.022 3.982 3.960 -0.000 0.000 0.677 101 G C -0.469 174.664 174.900 0.388 0.000 1.155 101 G CA 0.202 45.503 45.100 0.335 0.000 1.137 101 G HN 1.398 nan 8.290 nan 0.000 0.571 102 F N -1.410 118.533 119.950 -0.012 0.000 2.195 102 F HA -0.144 4.383 4.527 0.000 0.000 0.491 102 F C 0.795 176.585 175.800 -0.016 0.000 1.250 102 F CA 0.839 58.832 58.000 -0.012 0.000 1.581 102 F CB -0.609 38.389 39.000 -0.004 0.000 2.495 102 F HN 0.918 nan 8.300 nan 0.000 0.735 103 R N 2.712 123.232 120.500 0.034 0.000 2.234 103 R HA 0.662 5.002 4.340 -0.000 0.000 0.324 103 R C 1.223 177.545 176.300 0.036 0.000 1.054 103 R CA 0.443 56.552 56.100 0.015 0.000 0.912 103 R CB 1.205 31.482 30.300 -0.039 0.000 1.030 103 R HN 0.640 nan 8.270 nan 0.000 0.455 104 A N 4.432 127.275 122.820 0.039 0.000 1.873 104 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 104 A C 2.069 179.666 177.584 0.023 0.000 1.193 104 A CA 1.968 54.027 52.037 0.037 0.000 0.629 104 A CB -1.413 17.604 19.000 0.027 0.000 0.826 104 A HN 0.979 nan 8.150 nan 0.000 0.447 105 G N 0.063 108.868 108.800 0.009 0.000 2.503 105 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 105 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 105 G C 0.841 175.741 174.900 0.001 0.000 1.131 105 G CA 1.792 46.893 45.100 0.002 0.000 0.756 105 G HN 0.782 nan 8.290 nan 0.000 0.572 106 D N -2.725 117.674 120.400 -0.002 0.000 2.602 106 D HA -0.001 4.639 4.640 -0.000 0.000 0.265 106 D C 0.514 176.812 176.300 -0.004 0.000 1.454 106 D CA -0.217 53.779 54.000 -0.006 0.000 0.795 106 D CB -1.717 39.071 40.800 -0.021 0.000 1.140 106 D HN 0.314 nan 8.370 nan 0.000 0.486 107 N N 0.112 118.823 118.700 0.018 0.000 2.710 107 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 107 N C -0.637 174.843 175.510 -0.050 0.000 1.059 107 N CA 0.385 53.463 53.050 0.047 0.000 0.720 107 N CB -0.872 37.667 38.487 0.086 0.000 0.983 107 N HN 0.462 nan 8.380 nan 0.000 0.544 108 A N 1.205 123.966 122.820 -0.099 0.000 2.289 108 A HA 0.462 4.782 4.320 -0.000 0.000 0.298 108 A C -2.063 175.333 177.584 -0.313 0.000 1.208 108 A CA -1.227 50.703 52.037 -0.179 0.000 0.845 108 A CB 0.678 19.605 19.000 -0.122 0.000 1.125 108 A HN 0.249 nan 8.150 nan 0.000 0.517 109 P HA 0.035 nan 4.420 nan 0.000 0.261 109 P C -0.526 176.591 177.300 -0.304 0.000 1.203 109 P CA 0.685 63.421 63.100 -0.606 0.000 0.767 109 P CB 0.368 31.784 31.700 -0.474 0.000 0.785 110 M N 2.556 122.016 119.600 -0.234 0.000 2.811 110 M HA 0.781 5.261 4.480 -0.000 0.000 0.303 110 M C 0.085 176.324 176.300 -0.102 0.000 1.227 110 M CA -0.929 54.281 55.300 -0.150 0.000 0.874 110 M CB 2.131 34.645 32.600 -0.143 0.000 1.681 110 M HN 0.393 nan 8.290 nan 0.000 0.500 111 A N 0.750 123.496 122.820 -0.124 0.000 2.582 111 A HA 0.625 4.945 4.320 -0.000 0.000 0.297 111 A C -2.125 175.394 177.584 -0.109 0.000 1.059 111 A CA -0.692 51.312 52.037 -0.054 0.000 0.705 111 A CB 0.781 19.778 19.000 -0.004 0.000 1.279 111 A HN 0.677 nan 8.150 nan 0.000 0.404 112 Y N 1.016 121.325 120.300 0.014 0.000 2.299 112 Y HA 0.593 5.143 4.550 -0.000 0.000 0.326 112 Y C 0.527 176.440 175.900 0.022 0.000 1.164 112 Y CA 0.187 58.297 58.100 0.017 0.000 1.234 112 Y CB 1.337 39.810 38.460 0.021 0.000 1.219 112 Y HN 0.681 nan 8.280 nan 0.000 0.497 113 I N 3.850 124.523 120.570 0.171 0.000 2.509 113 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 113 I C -1.209 174.986 176.117 0.131 0.000 1.020 113 I CA -0.499 60.875 61.300 0.123 0.000 1.088 113 I CB 1.555 39.604 38.000 0.081 0.000 1.267 113 I HN 0.875 nan 8.210 nan 0.000 0.430 114 E N 6.903 127.169 120.200 0.110 0.000 2.408 114 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 114 E C -1.732 174.932 176.600 0.106 0.000 0.935 114 E CA -1.024 55.442 56.400 0.110 0.000 0.775 114 E CB 2.006 31.765 29.700 0.098 0.000 1.277 114 E HN 0.572 nan 8.360 nan 0.000 0.455 115 L N 1.714 123.018 121.223 0.135 0.000 2.426 115 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 115 L C 0.547 177.553 176.870 0.227 0.000 1.169 115 L CA -0.747 54.212 54.840 0.200 0.000 0.836 115 L CB 1.252 43.468 42.059 0.261 0.000 1.112 115 L HN 0.529 nan 8.230 nan 0.000 0.465 116 V N 3.491 123.586 119.914 0.302 0.000 1.973 116 V HA 0.118 4.238 4.120 -0.000 0.000 0.255 116 V C -0.261 175.960 176.094 0.212 0.000 1.605 116 V CA 1.068 63.508 62.300 0.233 0.000 1.542 116 V CB -1.249 30.691 31.823 0.196 0.000 1.504 116 V HN 1.130 nan 8.190 nan 0.000 0.505 117 D N 1.276 121.759 120.400 0.138 0.000 1.018 117 D HA -0.034 4.606 4.640 -0.000 0.000 0.859 117 D C 1.231 177.554 176.300 0.040 0.000 0.471 117 D CA 0.120 54.156 54.000 0.061 0.000 1.249 117 D CB -0.276 40.528 40.800 0.006 0.000 1.833 117 D HN 0.338 nan 8.370 nan 0.000 0.363 118 R N -0.319 120.211 120.500 0.050 0.000 1.300 118 R HA -0.344 3.996 4.340 -0.000 0.000 0.029 118 R C 1.303 177.613 176.300 0.016 0.000 0.959 118 R CA 2.493 58.619 56.100 0.043 0.000 1.961 118 R CB -2.198 28.131 30.300 0.048 0.000 0.177 118 R HN 0.467 nan 8.270 nan 0.000 0.727 119 S N -0.006 115.701 115.700 0.011 0.000 4.159 119 S HA -0.349 4.121 4.470 -0.000 0.000 0.538 119 S C 0.407 175.013 174.600 0.011 0.000 1.851 119 S CA 2.716 60.918 58.200 0.004 0.000 4.234 119 S CB -1.103 62.093 63.200 -0.007 0.000 0.389 119 S HN 0.682 nan 8.310 nan 0.000 0.454 120 E N 0.000 120.206 120.200 0.010 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.410 56.400 0.017 0.000 0.976 120 E CB 0.000 29.718 29.700 0.030 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440