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 1ogc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 1.681 122.046 120.400 -0.057 0.000 2.379 2 K HA 0.225 4.545 4.320 -0.000 0.000 0.284 2 K C 0.354 176.882 176.600 -0.119 0.000 1.044 2 K CA 0.126 56.369 56.287 -0.074 0.000 0.974 2 K CB 0.911 33.385 32.500 -0.044 0.000 0.962 2 K HN 0.545 nan 8.250 nan 0.000 0.474 3 K N 2.035 122.298 120.400 -0.228 0.000 2.076 3 K HA -0.038 4.281 4.320 -0.000 0.000 0.204 3 K C 0.153 176.523 176.600 -0.383 0.000 1.051 3 K CA 1.127 57.181 56.287 -0.389 0.000 0.949 3 K CB 0.046 32.133 32.500 -0.688 0.000 0.726 3 K HN 0.653 nan 8.250 nan 0.000 0.443 4 H N -1.627 117.444 119.070 0.002 0.000 2.737 4 H HA 0.519 5.075 4.556 -0.000 0.000 0.358 4 H C 0.204 175.535 175.328 0.006 0.000 1.187 4 H CA -0.641 55.410 56.048 0.004 0.000 1.221 4 H CB 1.953 31.719 29.762 0.006 0.000 1.799 4 H HN 0.255 nan 8.280 nan 0.000 0.568 5 G N -0.039 108.854 108.800 0.155 0.000 2.685 5 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.387 5 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.387 5 G C -0.550 174.383 174.900 0.055 0.000 1.324 5 G CA -0.527 44.623 45.100 0.085 0.000 0.878 5 G HN 0.747 nan 8.290 nan 0.000 0.527 6 I N 0.198 120.794 120.570 0.043 0.000 2.752 6 I HA 0.172 4.341 4.170 -0.000 0.000 0.287 6 I C 1.901 178.030 176.117 0.019 0.000 1.188 6 I CA -0.201 61.118 61.300 0.032 0.000 1.427 6 I CB 0.744 38.765 38.000 0.034 0.000 1.365 6 I HN 0.756 nan 8.210 nan 0.000 0.585 7 L N 7.385 128.616 121.223 0.013 0.000 2.109 7 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 7 L C 1.190 178.050 176.870 -0.018 0.000 1.086 7 L CA 1.259 56.098 54.840 -0.002 0.000 0.760 7 L CB -0.622 41.436 42.059 -0.001 0.000 0.910 7 L HN 0.656 nan 8.230 nan 0.000 0.437 8 N N -0.190 118.504 118.700 -0.011 0.000 2.452 8 N HA -0.087 4.653 4.740 -0.000 0.000 0.266 8 N C 1.266 176.740 175.510 -0.059 0.000 1.209 8 N CA 0.713 53.744 53.050 -0.032 0.000 0.929 8 N CB 1.121 39.615 38.487 0.011 0.000 1.063 8 N HN 0.463 nan 8.380 nan 0.000 0.472 9 S N 4.099 119.710 115.700 -0.149 0.000 2.368 9 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 9 S C 1.453 175.986 174.600 -0.111 0.000 1.030 9 S CA 0.844 58.950 58.200 -0.157 0.000 0.999 9 S CB -0.401 62.664 63.200 -0.224 0.000 0.844 9 S HN 0.672 nan 8.310 nan 0.000 0.459 10 H N 1.955 121.034 119.070 0.017 0.000 2.321 10 H HA 0.129 4.685 4.556 -0.000 0.000 0.300 10 H C 2.252 177.592 175.328 0.020 0.000 1.087 10 H CA 1.489 57.548 56.048 0.018 0.000 1.319 10 H CB -0.660 29.113 29.762 0.019 0.000 1.379 10 H HN 0.370 nan 8.280 nan 0.000 0.501 11 L N 0.168 121.471 121.223 0.134 0.000 2.141 11 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 11 L C 2.831 179.737 176.870 0.060 0.000 1.094 11 L CA 0.769 55.661 54.840 0.087 0.000 0.763 11 L CB -0.506 41.596 42.059 0.072 0.000 0.908 11 L HN 0.209 nan 8.230 nan 0.000 0.437 12 A N 0.412 123.258 122.820 0.043 0.000 1.933 12 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 12 A C 2.313 179.920 177.584 0.039 0.000 1.175 12 A CA 1.615 53.672 52.037 0.034 0.000 0.628 12 A CB -0.298 18.712 19.000 0.017 0.000 0.814 12 A HN 0.327 nan 8.150 nan 0.000 0.444 13 K N -0.489 119.938 120.400 0.046 0.000 2.097 13 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 13 K C 1.744 178.371 176.600 0.046 0.000 1.049 13 K CA 1.428 57.743 56.287 0.047 0.000 0.933 13 K CB -0.298 32.239 32.500 0.061 0.000 0.717 13 K HN 0.536 nan 8.250 nan 0.000 0.442 14 I N 0.998 121.599 120.570 0.052 0.000 2.286 14 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 14 I C 2.099 178.240 176.117 0.040 0.000 1.104 14 I CA 1.023 62.349 61.300 0.044 0.000 1.397 14 I CB -0.173 37.855 38.000 0.046 0.000 1.072 14 I HN 0.110 nan 8.210 nan 0.000 0.417 15 L N 0.607 121.856 121.223 0.043 0.000 2.141 15 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 15 L C 2.853 179.748 176.870 0.042 0.000 1.094 15 L CA 1.099 55.965 54.840 0.042 0.000 0.763 15 L CB -0.741 41.345 42.059 0.045 0.000 0.908 15 L HN 0.227 nan 8.230 nan 0.000 0.437 16 A N -0.370 122.474 122.820 0.040 0.000 1.978 16 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 16 A C 1.801 179.408 177.584 0.038 0.000 1.170 16 A CA 1.920 53.980 52.037 0.039 0.000 0.636 16 A CB -0.343 18.678 19.000 0.035 0.000 0.810 16 A HN 0.350 nan 8.150 nan 0.000 0.448 17 D N -0.636 119.785 120.400 0.035 0.000 2.339 17 D HA 0.167 4.807 4.640 -0.000 0.000 0.217 17 D C 0.292 176.613 176.300 0.034 0.000 1.050 17 D CA -0.020 54.000 54.000 0.033 0.000 0.856 17 D CB -0.039 40.778 40.800 0.027 0.000 0.922 17 D HN 0.369 nan 8.370 nan 0.000 0.518 18 L N 0.904 122.149 121.223 0.037 0.000 2.499 18 L HA 0.232 4.571 4.340 -0.000 0.000 0.273 18 L C 1.185 178.084 176.870 0.049 0.000 1.195 18 L CA 0.062 54.924 54.840 0.037 0.000 0.882 18 L CB 0.689 42.770 42.059 0.038 0.000 1.133 18 L HN -0.084 nan 8.230 nan 0.000 0.483 19 G N 0.812 109.640 108.800 0.047 0.000 2.600 19 G HA2 0.237 4.197 3.960 -0.000 0.000 0.303 19 G HA3 0.237 4.197 3.960 -0.000 0.000 0.303 19 G C -1.117 173.836 174.900 0.088 0.000 1.253 19 G CA -0.589 44.552 45.100 0.069 0.000 0.974 19 G HN 0.710 nan 8.290 nan 0.000 0.483 20 H N -0.220 118.834 119.070 -0.025 0.000 3.125 20 H HA 0.072 4.628 4.556 -0.000 0.000 0.310 20 H C 1.493 176.796 175.328 -0.042 0.000 0.980 20 H CA 1.777 57.793 56.048 -0.052 0.000 1.422 20 H CB 0.434 30.147 29.762 -0.082 0.000 1.432 20 H HN 1.025 nan 8.280 nan 0.000 0.577 21 T N 0.567 114.994 114.554 -0.210 0.000 5.979 21 T HA -0.222 4.128 4.350 -0.000 0.000 0.273 21 T C 0.026 174.654 174.700 -0.119 0.000 2.195 21 T CA 0.889 62.836 62.100 -0.255 0.000 3.693 21 T CB -1.647 67.004 68.868 -0.362 0.000 0.944 21 T HN 0.654 nan 8.240 nan 0.000 1.117 22 D N 2.303 122.668 120.400 -0.060 0.000 2.382 22 D HA 0.539 5.178 4.640 -0.000 0.000 0.240 22 D C 0.475 176.750 176.300 -0.043 0.000 1.146 22 D CA 0.258 54.234 54.000 -0.041 0.000 0.897 22 D CB 0.790 41.582 40.800 -0.012 0.000 1.197 22 D HN 0.638 nan 8.370 nan 0.000 0.432 23 K N 0.886 121.259 120.400 -0.046 0.000 2.375 23 K HA 0.666 4.986 4.320 -0.000 0.000 0.249 23 K C -0.359 176.222 176.600 -0.033 0.000 0.942 23 K CA -0.805 55.452 56.287 -0.049 0.000 0.806 23 K CB 2.180 34.635 32.500 -0.075 0.000 1.227 23 K HN 0.420 nan 8.250 nan 0.000 0.430 24 I N -1.860 118.698 120.570 -0.020 0.000 2.828 24 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 24 I C -0.950 175.178 176.117 0.017 0.000 1.101 24 I CA -1.255 60.047 61.300 0.002 0.000 1.031 24 I CB 2.000 40.012 38.000 0.021 0.000 1.231 24 I HN 0.177 nan 8.210 nan 0.000 0.427 25 V N 5.393 125.330 119.914 0.038 0.000 2.581 25 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 25 V C -0.032 176.143 176.094 0.135 0.000 1.041 25 V CA -0.509 61.845 62.300 0.090 0.000 0.907 25 V CB 1.977 33.842 31.823 0.069 0.000 0.994 25 V HN 0.539 nan 8.190 nan 0.000 0.442 26 I N 3.752 124.449 120.570 0.211 0.000 2.362 26 I HA 0.733 4.902 4.170 -0.000 0.000 0.289 26 I C 0.215 176.529 176.117 0.328 0.000 0.994 26 I CA -0.303 61.140 61.300 0.238 0.000 1.158 26 I CB 1.623 39.759 38.000 0.228 0.000 1.315 26 I HN 0.727 nan 8.210 nan 0.000 0.451 27 A N 4.697 127.669 122.820 0.253 0.000 2.384 27 A HA 0.705 5.025 4.320 -0.000 0.000 0.312 27 A C -0.903 176.785 177.584 0.173 0.000 1.113 27 A CA -0.722 51.443 52.037 0.213 0.000 0.779 27 A CB 1.292 20.386 19.000 0.155 0.000 1.307 27 A HN 0.741 nan 8.150 nan 0.000 0.436 28 D N 0.117 120.564 120.400 0.079 0.000 2.433 28 D HA 0.454 5.094 4.640 -0.000 0.000 0.255 28 D C 1.018 177.318 176.300 -0.001 0.000 1.226 28 D CA 0.124 54.140 54.000 0.025 0.000 1.015 28 D CB 0.606 41.352 40.800 -0.091 0.000 1.091 28 D HN 0.501 nan 8.370 nan 0.000 0.527 29 A N -0.726 122.065 122.820 -0.049 0.000 2.172 29 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 29 A C 1.825 179.319 177.584 -0.150 0.000 1.154 29 A CA 1.333 53.321 52.037 -0.082 0.000 0.701 29 A CB -1.035 17.897 19.000 -0.113 0.000 0.789 29 A HN 0.663 nan 8.150 nan 0.000 0.465 30 G N -1.459 107.233 108.800 -0.180 0.000 2.939 30 G HA2 0.358 4.318 3.960 -0.000 0.000 0.216 30 G HA3 0.358 4.318 3.960 -0.000 0.000 0.216 30 G C 0.334 175.187 174.900 -0.077 0.000 1.125 30 G CA -0.173 44.831 45.100 -0.159 0.000 0.766 30 G HN 0.363 nan 8.290 nan 0.000 0.541 31 L N 3.373 124.577 121.223 -0.032 0.000 2.559 31 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 31 L C -1.555 175.335 176.870 0.032 0.000 1.205 31 L CA -1.483 53.381 54.840 0.040 0.000 0.907 31 L CB 0.191 42.312 42.059 0.103 0.000 1.153 31 L HN -0.029 nan 8.230 nan 0.000 0.490 32 P HA 0.128 nan 4.420 nan 0.000 0.278 32 P C -1.209 176.101 177.300 0.016 0.000 1.238 32 P CA -0.335 62.774 63.100 0.015 0.000 0.794 32 P CB 1.245 32.950 31.700 0.010 0.000 0.955 33 V N 4.773 124.691 119.914 0.006 0.000 2.370 33 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 33 V C -1.868 174.220 176.094 -0.010 0.000 1.029 33 V CA -1.570 60.731 62.300 0.001 0.000 0.870 33 V CB 0.673 32.498 31.823 0.002 0.000 0.984 33 V HN 0.587 nan 8.190 nan 0.000 0.451 34 P HA 0.105 nan 4.420 nan 0.000 0.267 34 P C -0.361 176.926 177.300 -0.021 0.000 1.200 34 P CA -0.235 62.850 63.100 -0.025 0.000 0.772 34 P CB 0.363 32.040 31.700 -0.039 0.000 0.855 35 D N 1.129 121.518 120.400 -0.019 0.000 2.455 35 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 35 D C 1.523 177.812 176.300 -0.019 0.000 1.138 35 D CA 1.584 55.574 54.000 -0.017 0.000 0.877 35 D CB 0.594 41.385 40.800 -0.015 0.000 1.187 35 D HN 0.685 nan 8.370 nan 0.000 0.451 36 G N 1.105 109.895 108.800 -0.017 0.000 2.217 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G C 0.299 175.188 174.900 -0.018 0.000 0.990 36 G CA 0.071 45.161 45.100 -0.017 0.000 0.627 36 G HN 0.505 nan 8.290 nan 0.000 0.522 37 V N 2.154 122.056 119.914 -0.020 0.000 2.439 37 V HA 0.623 4.743 4.120 -0.000 0.000 0.282 37 V C 0.784 176.868 176.094 -0.016 0.000 1.039 37 V CA -0.613 61.675 62.300 -0.020 0.000 0.913 37 V CB 1.568 33.377 31.823 -0.025 0.000 0.983 37 V HN 0.523 nan 8.190 nan 0.000 0.460 38 L N 5.647 126.861 121.223 -0.014 0.000 2.455 38 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 38 L C 0.219 177.080 176.870 -0.014 0.000 1.174 38 L CA 0.721 55.551 54.840 -0.016 0.000 0.869 38 L CB 0.151 42.201 42.059 -0.014 0.000 1.130 38 L HN 0.697 nan 8.230 nan 0.000 0.474 39 K N 6.635 127.021 120.400 -0.022 0.000 2.274 39 K HA 0.455 4.775 4.320 -0.000 0.000 0.262 39 K C -1.318 175.261 176.600 -0.035 0.000 0.961 39 K CA -0.530 55.748 56.287 -0.016 0.000 0.833 39 K CB 0.762 33.255 32.500 -0.011 0.000 1.102 39 K HN 0.716 nan 8.250 nan 0.000 0.436 40 I N 3.805 124.365 120.570 -0.016 0.000 2.390 40 I HA 0.105 4.274 4.170 -0.000 0.000 0.283 40 I C -0.531 175.594 176.117 0.014 0.000 1.016 40 I CA -0.748 60.536 61.300 -0.028 0.000 1.151 40 I CB 1.424 39.432 38.000 0.013 0.000 1.293 40 I HN 0.535 nan 8.210 nan 0.000 0.458 41 D N 7.202 127.605 120.400 0.006 0.000 2.347 41 D HA 0.278 4.918 4.640 -0.000 0.000 0.235 41 D C 0.493 176.826 176.300 0.055 0.000 1.149 41 D CA -0.083 53.938 54.000 0.034 0.000 0.850 41 D CB 1.428 42.243 40.800 0.025 0.000 1.061 41 D HN 0.457 nan 8.370 nan 0.000 0.487 42 L N 2.316 123.579 121.223 0.067 0.000 2.640 42 L HA 0.083 4.423 4.340 -0.000 0.000 0.230 42 L C 1.216 178.124 176.870 0.064 0.000 1.123 42 L CA -0.213 54.670 54.840 0.071 0.000 0.900 42 L CB -0.059 42.042 42.059 0.071 0.000 1.146 42 L HN 0.279 nan 8.230 nan 0.000 0.484 43 S N -0.190 115.551 115.700 0.069 0.000 2.573 43 S HA 0.114 4.584 4.470 -0.000 0.000 0.277 43 S C 0.675 175.307 174.600 0.054 0.000 1.346 43 S CA -0.228 58.015 58.200 0.072 0.000 1.034 43 S CB 1.574 64.832 63.200 0.097 0.000 0.879 43 S HN 0.250 nan 8.310 nan 0.000 0.528 44 L N 0.908 122.156 121.223 0.042 0.000 2.641 44 L HA 0.414 4.754 4.340 -0.000 0.000 0.207 44 L C 0.378 177.254 176.870 0.011 0.000 1.049 44 L CA 0.228 55.083 54.840 0.025 0.000 0.866 44 L CB 0.167 42.236 42.059 0.015 0.000 1.264 44 L HN 1.015 nan 8.230 nan 0.000 0.483 45 K N -0.770 119.627 120.400 -0.005 0.000 2.615 45 K HA 0.427 4.747 4.320 -0.000 0.000 0.291 45 K C -2.914 173.621 176.600 -0.108 0.000 1.017 45 K CA -1.724 54.531 56.287 -0.053 0.000 0.882 45 K CB 0.937 33.397 32.500 -0.066 0.000 1.522 45 K HN -0.339 nan 8.250 nan 0.000 0.412 46 P HA -0.015 nan 4.420 nan 0.000 0.260 46 P C 0.523 177.673 177.300 -0.249 0.000 1.172 46 P CA 2.003 64.766 63.100 -0.561 0.000 0.760 46 P CB 0.314 31.377 31.700 -1.062 0.000 0.773 47 G N 2.364 111.110 108.800 -0.089 0.000 2.179 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 47 G C -0.186 174.712 174.900 -0.002 0.000 0.977 47 G CA -0.323 44.765 45.100 -0.019 0.000 0.641 47 G HN 0.501 nan 8.290 nan 0.000 0.533 48 L N 1.662 122.886 121.223 0.001 0.000 2.446 48 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 48 L C -2.300 174.589 176.870 0.032 0.000 0.975 48 L CA -1.982 52.864 54.840 0.010 0.000 0.848 48 L CB 2.826 44.880 42.059 -0.008 0.000 1.225 48 L HN -0.055 nan 8.230 nan 0.000 0.410 49 P HA 0.292 nan 4.420 nan 0.000 0.279 49 P C -0.709 176.621 177.300 0.049 0.000 1.252 49 P CA -0.413 62.706 63.100 0.032 0.000 0.811 49 P CB 1.800 33.517 31.700 0.029 0.000 1.035 50 A N 1.486 124.323 122.820 0.028 0.000 2.304 50 A HA 0.211 4.531 4.320 -0.000 0.000 0.271 50 A C 0.984 178.605 177.584 0.061 0.000 1.091 50 A CA -0.474 51.591 52.037 0.047 0.000 0.812 50 A CB -0.537 18.461 19.000 -0.002 0.000 1.056 50 A HN 0.609 nan 8.150 nan 0.000 0.489 51 F N 0.474 120.400 119.950 -0.040 0.000 2.091 51 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 51 F C 2.286 178.029 175.800 -0.095 0.000 1.103 51 F CA 2.657 60.640 58.000 -0.029 0.000 1.228 51 F CB -0.265 38.727 39.000 -0.015 0.000 0.984 51 F HN 0.759 nan 8.300 nan 0.000 0.477 52 Q N -0.134 119.474 119.800 -0.320 0.000 2.084 52 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 52 Q C 1.911 177.667 176.000 -0.406 0.000 0.978 52 Q CA 1.688 56.999 55.803 -0.820 0.000 0.844 52 Q CB -0.328 27.712 28.738 -1.164 0.000 0.898 52 Q HN 0.473 nan 8.270 nan 0.000 0.426 53 D N -0.215 120.054 120.400 -0.218 0.000 2.117 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 53 D C 1.851 178.113 176.300 -0.063 0.000 0.982 53 D CA 1.462 55.406 54.000 -0.093 0.000 0.828 53 D CB -0.181 40.587 40.800 -0.054 0.000 0.967 53 D HN 0.206 nan 8.370 nan 0.000 0.464 54 T N 1.033 115.533 114.554 -0.090 0.000 2.737 54 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 54 T C 2.102 176.763 174.700 -0.064 0.000 1.038 54 T CA 1.458 63.523 62.100 -0.058 0.000 1.144 54 T CB -0.289 68.554 68.868 -0.041 0.000 0.866 54 T HN 0.177 nan 8.240 nan 0.000 0.434 55 A N 1.450 124.170 122.820 -0.167 0.000 1.940 55 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 55 A C 2.609 180.232 177.584 0.066 0.000 1.176 55 A CA 1.858 53.861 52.037 -0.057 0.000 0.631 55 A CB -1.039 17.868 19.000 -0.155 0.000 0.814 55 A HN 0.511 nan 8.150 nan 0.000 0.446 56 A N -0.609 122.258 122.820 0.078 0.000 1.898 56 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 56 A C 2.228 179.827 177.584 0.025 0.000 1.181 56 A CA 1.707 53.783 52.037 0.065 0.000 0.620 56 A CB -0.909 18.165 19.000 0.124 0.000 0.819 56 A HN 0.375 nan 8.150 nan 0.000 0.442 57 V N 0.261 120.191 119.914 0.027 0.000 2.295 57 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 57 V C 2.549 178.667 176.094 0.041 0.000 1.049 57 V CA 1.619 63.935 62.300 0.027 0.000 1.024 57 V CB -0.684 31.153 31.823 0.024 0.000 0.648 57 V HN 0.487 nan 8.190 nan 0.000 0.447 58 L N 0.178 121.435 121.223 0.056 0.000 2.017 58 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 58 L C 2.735 179.671 176.870 0.110 0.000 1.073 58 L CA 2.501 57.390 54.840 0.082 0.000 0.745 58 L CB -1.696 40.421 42.059 0.097 0.000 0.894 58 L HN 0.408 nan 8.230 nan 0.000 0.432 59 A N -1.069 121.832 122.820 0.134 0.000 2.024 59 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 59 A C 2.244 179.865 177.584 0.063 0.000 1.164 59 A CA 1.549 53.673 52.037 0.145 0.000 0.643 59 A CB -0.372 18.582 19.000 -0.076 0.000 0.806 59 A HN 0.413 nan 8.150 nan 0.000 0.451 60 E N -0.637 119.582 120.200 0.031 0.000 2.385 60 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 60 E C 0.896 177.516 176.600 0.032 0.000 1.013 60 E CA 0.473 56.884 56.400 0.019 0.000 0.866 60 E CB 0.132 29.835 29.700 0.006 0.000 0.832 60 E HN 0.579 nan 8.360 nan 0.000 0.500 61 E N -0.463 119.765 120.200 0.045 0.000 2.489 61 E HA 0.145 4.495 4.350 -0.000 0.000 0.204 61 E C 0.576 177.207 176.600 0.052 0.000 1.006 61 E CA -0.035 56.392 56.400 0.046 0.000 0.936 61 E CB 0.903 30.630 29.700 0.045 0.000 1.002 61 E HN 0.174 nan 8.360 nan 0.000 0.488 62 M N 0.492 120.130 119.600 0.064 0.000 2.395 62 M HA 0.546 5.025 4.480 -0.000 0.000 0.307 62 M C -1.445 174.898 176.300 0.072 0.000 1.091 62 M CA -0.703 54.636 55.300 0.065 0.000 0.919 62 M CB 2.075 34.717 32.600 0.069 0.000 1.662 62 M HN -0.117 nan 8.290 nan 0.000 0.440 63 A N 4.637 127.491 122.820 0.056 0.000 2.350 63 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 63 A C -0.848 176.765 177.584 0.049 0.000 1.231 63 A CA -0.459 51.608 52.037 0.050 0.000 0.883 63 A CB -0.168 18.849 19.000 0.028 0.000 1.133 63 A HN 0.631 nan 8.150 nan 0.000 0.533 64 V N 3.493 123.447 119.914 0.067 0.000 2.435 64 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 64 V C 0.996 177.100 176.094 0.016 0.000 1.030 64 V CA 0.082 62.398 62.300 0.026 0.000 0.881 64 V CB 1.315 33.142 31.823 0.008 0.000 0.983 64 V HN 1.102 nan 8.190 nan 0.000 0.445 65 E N 3.362 123.557 120.200 -0.008 0.000 2.465 65 E HA 0.257 4.607 4.350 -0.000 0.000 0.209 65 E C 0.429 177.011 176.600 -0.031 0.000 0.951 65 E CA -0.239 56.162 56.400 0.003 0.000 0.997 65 E CB 1.006 30.731 29.700 0.042 0.000 1.025 65 E HN 0.543 nan 8.360 nan 0.000 0.500 66 K N 0.780 121.131 120.400 -0.082 0.000 2.557 66 K HA 0.381 4.701 4.320 -0.000 0.000 0.261 66 K C -1.936 174.549 176.600 -0.192 0.000 0.932 66 K CA -0.710 55.511 56.287 -0.111 0.000 0.829 66 K CB 2.616 35.071 32.500 -0.076 0.000 1.358 66 K HN -0.011 nan 8.250 nan 0.000 0.430 67 V N 4.780 124.559 119.914 -0.225 0.000 2.628 67 V HA 0.586 4.705 4.120 -0.000 0.000 0.306 67 V C -0.355 175.633 176.094 -0.176 0.000 1.045 67 V CA -0.784 61.350 62.300 -0.276 0.000 0.905 67 V CB 1.655 33.224 31.823 -0.424 0.000 0.997 67 V HN 0.649 nan 8.190 nan 0.000 0.436 68 I N 3.040 123.557 120.570 -0.088 0.000 2.545 68 I HA 0.867 5.037 4.170 -0.000 0.000 0.292 68 I C -0.037 176.154 176.117 0.122 0.000 1.040 68 I CA -0.515 60.774 61.300 -0.018 0.000 1.068 68 I CB 2.057 40.085 38.000 0.047 0.000 1.251 68 I HN 0.768 nan 8.210 nan 0.000 0.424 69 A N 3.872 126.671 122.820 -0.036 0.000 2.593 69 A HA 0.919 5.239 4.320 -0.000 0.000 0.290 69 A C -0.950 176.576 177.584 -0.097 0.000 1.126 69 A CA -0.670 51.294 52.037 -0.122 0.000 0.695 69 A CB 1.512 20.422 19.000 -0.151 0.000 1.290 69 A HN 0.776 nan 8.150 nan 0.000 0.414 70 A N -0.049 122.621 122.820 -0.250 0.000 2.388 70 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 70 A C 1.328 178.968 177.584 0.094 0.000 1.095 70 A CA 0.355 52.369 52.037 -0.039 0.000 0.791 70 A CB 0.102 19.091 19.000 -0.017 0.000 1.029 70 A HN 2.203 nan 8.150 nan 0.000 0.489 71 A N 1.489 124.370 122.820 0.102 0.000 1.902 71 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 71 A C 1.616 179.111 177.584 -0.147 0.000 1.181 71 A CA 1.985 54.045 52.037 0.039 0.000 0.623 71 A CB -0.616 18.383 19.000 -0.002 0.000 0.818 71 A HN 0.865 nan 8.150 nan 0.000 0.443 72 E N -0.187 119.827 120.200 -0.309 0.000 2.273 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 72 E C 1.602 177.882 176.600 -0.533 0.000 1.002 72 E CA 0.906 56.937 56.400 -0.616 0.000 0.828 72 E CB -0.506 28.351 29.700 -1.405 0.000 0.747 72 E HN 0.746 nan 8.360 nan 0.000 0.491 73 I N 0.486 120.877 120.570 -0.298 0.000 2.454 73 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 73 I C 1.502 177.574 176.117 -0.075 0.000 1.156 73 I CA 1.205 62.437 61.300 -0.113 0.000 1.433 73 I CB 0.092 38.087 38.000 -0.009 0.000 1.082 73 I HN 0.059 nan 8.210 nan 0.000 0.432 74 K N 0.600 120.935 120.400 -0.107 0.000 2.148 74 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 74 K C 1.901 178.445 176.600 -0.093 0.000 1.050 74 K CA 1.427 57.650 56.287 -0.106 0.000 0.942 74 K CB -0.088 32.296 32.500 -0.194 0.000 0.724 74 K HN 0.405 nan 8.250 nan 0.000 0.446 75 A N 0.044 122.793 122.820 -0.119 0.000 2.085 75 A HA 0.079 4.399 4.320 -0.000 0.000 0.208 75 A C 1.778 179.320 177.584 -0.069 0.000 1.191 75 A CA 0.482 52.464 52.037 -0.092 0.000 0.799 75 A CB 0.287 19.224 19.000 -0.106 0.000 0.877 75 A HN 0.080 nan 8.150 nan 0.000 0.473 76 S N -0.012 115.639 115.700 -0.082 0.000 2.517 76 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 76 S C 0.580 175.191 174.600 0.018 0.000 0.991 76 S CA 0.008 58.199 58.200 -0.014 0.000 0.906 76 S CB 0.092 63.317 63.200 0.040 0.000 0.789 76 S HN 0.504 nan 8.310 nan 0.000 0.513 77 N N 1.201 119.901 118.700 -0.000 0.000 2.700 77 N HA 0.168 4.908 4.740 -0.000 0.000 0.242 77 N C 0.401 175.919 175.510 0.014 0.000 1.541 77 N CA 0.031 53.086 53.050 0.008 0.000 0.764 77 N CB 0.490 38.976 38.487 -0.001 0.000 1.319 77 N HN 0.205 nan 8.380 nan 0.000 0.518 78 Q N 0.074 119.882 119.800 0.013 0.000 2.096 78 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 78 Q C 1.279 177.314 176.000 0.057 0.000 0.982 78 Q CA 1.484 57.302 55.803 0.025 0.000 0.850 78 Q CB 0.215 28.962 28.738 0.014 0.000 0.901 78 Q HN 0.580 nan 8.270 nan 0.000 0.422 79 E N 0.934 121.168 120.200 0.058 0.000 2.038 79 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 79 E C 1.772 178.458 176.600 0.144 0.000 1.000 79 E CA 1.149 57.600 56.400 0.085 0.000 0.803 79 E CB 0.070 29.806 29.700 0.061 0.000 0.750 79 E HN 0.332 nan 8.360 nan 0.000 0.448 80 N N 0.209 118.986 118.700 0.129 0.000 2.244 80 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 80 N C 1.660 177.350 175.510 0.301 0.000 1.016 80 N CA 1.070 54.252 53.050 0.221 0.000 0.866 80 N CB -0.229 38.308 38.487 0.083 0.000 0.980 80 N HN 0.222 nan 8.380 nan 0.000 0.430 81 A N 1.589 124.521 122.820 0.188 0.000 1.933 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 81 A C 2.202 179.915 177.584 0.213 0.000 1.175 81 A CA 1.219 53.375 52.037 0.197 0.000 0.628 81 A CB -0.260 18.806 19.000 0.110 0.000 0.814 81 A HN 0.206 nan 8.150 nan 0.000 0.444 82 K N -1.589 118.920 120.400 0.182 0.000 2.057 82 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 82 K C 1.791 178.501 176.600 0.182 0.000 1.050 82 K CA 1.420 57.798 56.287 0.152 0.000 0.935 82 K CB -0.343 32.230 32.500 0.121 0.000 0.715 82 K HN 0.499 nan 8.250 nan 0.000 0.439 83 F N 1.910 121.926 119.950 0.110 0.000 2.095 83 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 83 F C 1.988 177.861 175.800 0.122 0.000 1.104 83 F CA 1.185 59.246 58.000 0.102 0.000 1.232 83 F CB -0.375 38.704 39.000 0.132 0.000 0.987 83 F HN -0.102 nan 8.300 nan 0.000 0.475 84 L N 0.876 122.281 121.223 0.304 0.000 2.013 84 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 84 L C 2.427 179.388 176.870 0.150 0.000 1.073 84 L CA 1.950 56.959 54.840 0.281 0.000 0.753 84 L CB -0.923 41.389 42.059 0.421 0.000 0.890 84 L HN 0.181 nan 8.230 nan 0.000 0.432 85 E N -0.468 119.816 120.200 0.139 0.000 2.077 85 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 85 E C 1.978 178.583 176.600 0.009 0.000 0.989 85 E CA 1.672 58.138 56.400 0.110 0.000 0.800 85 E CB -0.452 29.317 29.700 0.114 0.000 0.746 85 E HN 0.709 nan 8.360 nan 0.000 0.452 86 N N 0.549 119.201 118.700 -0.081 0.000 2.171 86 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 86 N C 1.967 177.312 175.510 -0.275 0.000 1.021 86 N CA 0.410 53.370 53.050 -0.150 0.000 0.854 86 N CB -0.078 38.318 38.487 -0.152 0.000 0.994 86 N HN -0.023 nan 8.380 nan 0.000 0.426 87 L N 0.351 121.264 121.223 -0.517 0.000 2.046 87 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 87 L C 0.255 176.713 176.870 -0.688 0.000 1.077 87 L CA 1.714 56.105 54.840 -0.748 0.000 0.747 87 L CB -0.304 41.038 42.059 -1.195 0.000 0.896 87 L HN 0.068 nan 8.230 nan 0.000 0.432 88 F N -0.531 119.337 119.950 -0.138 0.000 2.883 88 F HA 0.207 4.734 4.527 -0.000 0.000 0.312 88 F C 1.853 177.627 175.800 -0.044 0.000 1.246 88 F CA 0.143 58.101 58.000 -0.070 0.000 1.238 88 F CB -0.383 38.591 39.000 -0.044 0.000 1.195 88 F HN 0.072 nan 8.300 nan 0.000 0.526 89 S N -1.169 114.555 115.700 0.039 0.000 2.399 89 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 89 S C 1.637 176.268 174.600 0.053 0.000 1.022 89 S CA 1.240 59.462 58.200 0.037 0.000 0.983 89 S CB -0.194 63.002 63.200 -0.007 0.000 0.803 89 S HN 0.569 nan 8.310 nan 0.000 0.480 90 E N 1.016 121.250 120.200 0.056 0.000 2.046 90 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 90 E C 0.569 177.208 176.600 0.064 0.000 0.982 90 E CA 0.582 57.013 56.400 0.051 0.000 0.800 90 E CB -0.086 29.640 29.700 0.043 0.000 0.756 90 E HN 0.541 nan 8.360 nan 0.000 0.449 91 Q N 1.054 120.915 119.800 0.101 0.000 2.471 91 Q HA 0.078 4.418 4.340 -0.000 0.000 0.223 91 Q C -0.211 175.815 176.000 0.043 0.000 1.045 91 Q CA 0.231 56.075 55.803 0.068 0.000 0.956 91 Q CB 0.393 29.170 28.738 0.065 0.000 1.249 91 Q HN 0.083 nan 8.270 nan 0.000 0.549 92 E N 1.072 121.277 120.200 0.008 0.000 2.259 92 E HA 0.248 4.598 4.350 -0.000 0.000 0.281 92 E C -0.996 175.585 176.600 -0.032 0.000 1.037 92 E CA -0.168 56.233 56.400 0.001 0.000 0.854 92 E CB 0.438 30.135 29.700 -0.005 0.000 1.051 92 E HN 0.469 nan 8.360 nan 0.000 0.409 93 I N 4.538 125.098 120.570 -0.017 0.000 2.355 93 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 93 I C -0.075 175.965 176.117 -0.129 0.000 0.999 93 I CA -0.551 60.688 61.300 -0.101 0.000 1.163 93 I CB 1.486 39.454 38.000 -0.053 0.000 1.316 93 I HN 0.593 nan 8.210 nan 0.000 0.454 94 E N 6.406 126.485 120.200 -0.201 0.000 2.179 94 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 94 E C -1.749 174.704 176.600 -0.246 0.000 0.945 94 E CA -0.574 55.757 56.400 -0.115 0.000 0.792 94 E CB 1.254 30.927 29.700 -0.045 0.000 1.125 94 E HN 0.403 nan 8.360 nan 0.000 0.397 95 Y N 3.791 124.115 120.300 0.041 0.000 2.335 95 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 95 Y C -0.174 175.755 175.900 0.048 0.000 0.977 95 Y CA -0.580 57.544 58.100 0.042 0.000 1.114 95 Y CB 1.203 39.671 38.460 0.014 0.000 1.182 95 Y HN 0.385 nan 8.280 nan 0.000 0.463 96 L N 1.796 123.135 121.223 0.194 0.000 2.279 96 L HA 0.620 4.959 4.340 -0.000 0.000 0.262 96 L C 0.021 176.984 176.870 0.154 0.000 1.019 96 L CA -1.327 53.606 54.840 0.155 0.000 0.823 96 L CB 2.056 44.208 42.059 0.153 0.000 1.358 96 L HN 0.616 nan 8.230 nan 0.000 0.432 97 S N -2.067 113.706 115.700 0.123 0.000 2.585 97 S HA 0.006 4.476 4.470 -0.000 0.000 0.273 97 S C 0.878 175.594 174.600 0.193 0.000 1.339 97 S CA -0.118 58.152 58.200 0.118 0.000 1.028 97 S CB 0.719 63.972 63.200 0.088 0.000 0.906 97 S HN 0.732 nan 8.310 nan 0.000 0.528 98 H N 1.338 120.473 119.070 0.109 0.000 2.387 98 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 98 H C 1.750 177.210 175.328 0.220 0.000 1.099 98 H CA 2.424 58.587 56.048 0.192 0.000 1.315 98 H CB -0.036 29.893 29.762 0.278 0.000 1.380 98 H HN 0.715 nan 8.280 nan 0.000 0.513 99 E N 0.383 120.647 120.200 0.107 0.000 2.077 99 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 99 E C 2.222 178.827 176.600 0.008 0.000 0.989 99 E CA 1.184 57.595 56.400 0.019 0.000 0.800 99 E CB -0.248 29.485 29.700 0.054 0.000 0.746 99 E HN 0.728 nan 8.360 nan 0.000 0.452 100 E N -0.203 120.030 120.200 0.056 0.000 2.106 100 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 100 E C 1.963 178.588 176.600 0.042 0.000 0.984 100 E CA 0.450 56.875 56.400 0.042 0.000 0.806 100 E CB -0.177 29.559 29.700 0.060 0.000 0.750 100 E HN 0.160 nan 8.360 nan 0.000 0.458 101 F N 1.805 121.721 119.950 -0.056 0.000 2.095 101 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 101 F C 1.976 177.713 175.800 -0.104 0.000 1.104 101 F CA 1.669 59.634 58.000 -0.058 0.000 1.232 101 F CB 0.011 39.004 39.000 -0.011 0.000 0.987 101 F HN -0.133 nan 8.300 nan 0.000 0.475 102 K N 0.248 120.607 120.400 -0.068 0.000 2.147 102 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 102 K C 2.114 178.612 176.600 -0.171 0.000 1.049 102 K CA 1.559 57.753 56.287 -0.156 0.000 0.936 102 K CB -0.386 32.022 32.500 -0.153 0.000 0.722 102 K HN 0.380 nan 8.250 nan 0.000 0.446 103 L N 0.774 121.919 121.223 -0.130 0.000 2.083 103 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 103 L C 2.278 179.061 176.870 -0.144 0.000 1.083 103 L CA 0.918 55.694 54.840 -0.107 0.000 0.752 103 L CB -0.325 41.692 42.059 -0.070 0.000 0.899 103 L HN 0.211 nan 8.230 nan 0.000 0.433 104 L N -0.194 120.904 121.223 -0.208 0.000 2.201 104 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 104 L C 2.677 179.389 176.870 -0.264 0.000 1.105 104 L CA 1.565 56.264 54.840 -0.236 0.000 0.775 104 L CB -0.548 41.338 42.059 -0.287 0.000 0.913 104 L HN 0.466 nan 8.230 nan 0.000 0.440 105 T N -3.956 110.407 114.554 -0.318 0.000 3.007 105 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 105 T C 1.769 176.384 174.700 -0.142 0.000 1.107 105 T CA 0.413 62.365 62.100 -0.248 0.000 1.118 105 T CB -0.150 68.582 68.868 -0.226 0.000 0.889 105 T HN 0.167 nan 8.240 nan 0.000 0.506 106 K N 1.563 121.889 120.400 -0.123 0.000 2.152 106 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 106 K C 1.289 177.845 176.600 -0.074 0.000 1.048 106 K CA 1.298 57.535 56.287 -0.083 0.000 0.933 106 K CB -0.275 32.181 32.500 -0.073 0.000 0.721 106 K HN 0.523 nan 8.250 nan 0.000 0.447 107 D N 0.440 120.788 120.400 -0.087 0.000 2.339 107 D HA 0.062 4.701 4.640 -0.000 0.000 0.217 107 D C 0.437 176.695 176.300 -0.070 0.000 1.050 107 D CA 0.070 54.026 54.000 -0.073 0.000 0.856 107 D CB 0.142 40.895 40.800 -0.078 0.000 0.922 107 D HN 0.046 nan 8.370 nan 0.000 0.518 108 A N 1.120 123.893 122.820 -0.077 0.000 2.407 108 A HA 0.091 4.411 4.320 -0.000 0.000 0.248 108 A C 1.393 178.953 177.584 -0.039 0.000 1.082 108 A CA -0.185 51.814 52.037 -0.062 0.000 0.785 108 A CB 0.781 19.740 19.000 -0.068 0.000 1.020 108 A HN -0.187 nan 8.150 nan 0.000 0.489 109 K N 0.222 120.606 120.400 -0.026 0.000 2.296 109 K HA 0.254 4.573 4.320 -0.000 0.000 0.200 109 K C 0.528 177.124 176.600 -0.006 0.000 1.048 109 K CA 1.315 57.594 56.287 -0.013 0.000 0.966 109 K CB -0.351 32.147 32.500 -0.005 0.000 0.754 109 K HN 0.952 nan 8.250 nan 0.000 0.466 110 A N -0.254 122.563 122.820 -0.005 0.000 2.583 110 A HA 0.502 4.821 4.320 -0.000 0.000 0.292 110 A C -1.563 176.029 177.584 0.013 0.000 1.045 110 A CA -0.708 51.332 52.037 0.004 0.000 0.672 110 A CB 1.307 20.316 19.000 0.015 0.000 1.283 110 A HN -0.149 nan 8.150 nan 0.000 0.419 111 V N 1.684 121.610 119.914 0.019 0.000 2.444 111 V HA 0.440 4.559 4.120 -0.000 0.000 0.294 111 V C -0.555 175.568 176.094 0.050 0.000 1.022 111 V CA -0.158 62.165 62.300 0.039 0.000 0.850 111 V CB 1.375 33.218 31.823 0.035 0.000 0.992 111 V HN 0.650 nan 8.190 nan 0.000 0.426 112 I N 5.251 125.864 120.570 0.072 0.000 2.297 112 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 112 I C 0.505 176.679 176.117 0.094 0.000 1.033 112 I CA -0.216 61.130 61.300 0.076 0.000 1.253 112 I CB 0.797 38.845 38.000 0.081 0.000 1.396 112 I HN 0.500 nan 8.210 nan 0.000 0.476 113 R N 5.265 125.812 120.500 0.079 0.000 2.254 113 R HA 0.404 4.744 4.340 -0.000 0.000 0.318 113 R C 0.013 176.372 176.300 0.099 0.000 1.031 113 R CA -0.233 55.920 56.100 0.087 0.000 0.905 113 R CB 1.079 31.418 30.300 0.064 0.000 1.050 113 R HN 0.793 nan 8.270 nan 0.000 0.456 114 T N -0.039 114.590 114.554 0.125 0.000 2.889 114 T HA 0.402 4.752 4.350 -0.000 0.000 0.278 114 T C 1.004 175.789 174.700 0.142 0.000 0.995 114 T CA -0.535 61.642 62.100 0.130 0.000 0.966 114 T CB 1.643 70.609 68.868 0.164 0.000 1.237 114 T HN 0.537 nan 8.240 nan 0.000 0.591 115 G N -0.651 108.237 108.800 0.146 0.000 3.233 115 G HA2 0.204 4.164 3.960 -0.000 0.000 0.227 115 G HA3 0.204 4.164 3.960 -0.000 0.000 0.227 115 G C 0.278 175.349 174.900 0.285 0.000 1.175 115 G CA -0.293 44.922 45.100 0.192 0.000 0.781 115 G HN 0.770 nan 8.290 nan 0.000 0.542 116 E N 0.353 120.692 120.200 0.232 0.000 2.493 116 E HA 0.089 4.438 4.350 -0.000 0.000 0.255 116 E C -0.489 176.276 176.600 0.276 0.000 0.999 116 E CA -0.231 56.302 56.400 0.221 0.000 0.934 116 E CB 0.004 29.805 29.700 0.167 0.000 0.940 116 E HN 0.099 nan 8.360 nan 0.000 0.473 117 F N 3.265 123.206 119.950 -0.015 0.000 2.983 117 F HA 0.194 4.721 4.527 -0.000 0.000 0.307 117 F C 0.091 175.862 175.800 -0.048 0.000 1.218 117 F CA -0.149 57.832 58.000 -0.031 0.000 1.323 117 F CB 0.244 39.231 39.000 -0.021 0.000 0.989 117 F HN 0.305 nan 8.300 nan 0.000 0.509 118 T N -1.028 113.538 114.554 0.021 0.000 2.861 118 T HA 0.538 4.887 4.350 -0.000 0.000 0.287 118 T C -2.942 171.681 174.700 -0.128 0.000 1.003 118 T CA -2.569 59.511 62.100 -0.033 0.000 0.977 118 T CB 2.436 71.296 68.868 -0.014 0.000 0.996 118 T HN -0.138 nan 8.240 nan 0.000 0.448 119 P HA 0.034 nan 4.420 nan 0.000 0.266 119 P C -0.406 176.779 177.300 -0.193 0.000 1.195 119 P CA 0.190 63.121 63.100 -0.280 0.000 0.768 119 P CB -0.092 31.482 31.700 -0.209 0.000 0.838 120 Y N -0.942 119.182 120.300 -0.294 0.000 4.079 120 Y HA -0.237 4.313 4.550 -0.000 0.000 0.223 120 Y C 1.054 176.740 175.900 -0.356 0.000 1.155 120 Y CA 0.607 58.500 58.100 -0.344 0.000 1.805 120 Y CB -2.648 35.626 38.460 -0.310 0.000 1.571 120 Y HN 0.524 nan 8.280 nan 0.000 0.654 121 A N 0.922 123.556 122.820 -0.311 0.000 3.118 121 A HA 0.548 4.868 4.320 -0.000 0.000 0.256 121 A C 0.090 177.300 177.584 -0.623 0.000 1.667 121 A CA -0.056 51.600 52.037 -0.635 0.000 1.338 121 A CB -0.549 18.100 19.000 -0.584 0.000 1.127 121 A HN 0.514 nan 8.150 nan 0.000 0.634 122 N N -0.477 118.003 118.700 -0.367 0.000 2.284 122 N HA 0.723 5.462 4.740 -0.000 0.000 0.289 122 N C -0.931 174.624 175.510 0.074 0.000 1.179 122 N CA -0.456 52.584 53.050 -0.018 0.000 0.774 122 N CB 2.204 40.727 38.487 0.060 0.000 1.548 122 N HN 0.582 nan 8.380 nan 0.000 0.473 123 C N -0.856 118.693 119.300 0.415 0.000 3.239 123 C HA 0.660 5.120 4.460 -0.000 0.000 0.329 123 C C -1.318 173.913 174.990 0.400 0.000 1.252 123 C CA -1.014 58.255 59.018 0.417 0.000 1.323 123 C CB -0.132 27.824 27.740 0.360 0.000 1.663 123 C HN 0.759 nan 8.230 nan 0.000 0.487 124 I N 2.291 123.040 120.570 0.298 0.000 2.354 124 I HA 0.449 4.618 4.170 -0.000 0.000 0.292 124 I C -0.464 175.642 176.117 -0.019 0.000 0.989 124 I CA -0.495 60.857 61.300 0.087 0.000 1.188 124 I CB 1.475 39.452 38.000 -0.037 0.000 1.342 124 I HN 0.562 nan 8.210 nan 0.000 0.457 125 L N 6.713 127.909 121.223 -0.044 0.000 2.265 125 L HA 0.407 4.746 4.340 -0.000 0.000 0.289 125 L C -0.109 176.710 176.870 -0.084 0.000 1.033 125 L CA -0.397 54.374 54.840 -0.116 0.000 0.814 125 L CB 1.249 43.257 42.059 -0.085 0.000 1.203 125 L HN 0.598 nan 8.230 nan 0.000 0.423 126 Q N 3.037 122.775 119.800 -0.102 0.000 2.331 126 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 126 Q C -0.209 175.764 176.000 -0.044 0.000 0.957 126 Q CA -0.637 55.121 55.803 -0.075 0.000 0.923 126 Q CB 1.669 30.355 28.738 -0.087 0.000 1.212 126 Q HN 0.746 nan 8.270 nan 0.000 0.443 127 A N 3.351 126.162 122.820 -0.016 0.000 2.498 127 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 127 A C 0.444 178.086 177.584 0.097 0.000 1.068 127 A CA 0.569 52.623 52.037 0.028 0.000 0.766 127 A CB 0.311 19.332 19.000 0.035 0.000 1.003 127 A HN 0.911 nan 8.150 nan 0.000 0.497 128 G N -0.714 108.137 108.800 0.085 0.000 2.828 128 G HA2 0.567 4.527 3.960 -0.000 0.000 0.244 128 G HA3 0.567 4.527 3.960 -0.000 0.000 0.244 128 G C -0.496 174.386 174.900 -0.029 0.000 1.365 128 G CA 0.135 45.287 45.100 0.087 0.000 1.041 128 G HN 1.483 nan 8.290 nan 0.000 0.560 129 V N -1.013 118.768 119.914 -0.223 0.000 3.040 129 V HA 0.506 4.625 4.120 -0.000 0.000 0.312 129 V C 0.047 175.998 176.094 -0.239 0.000 1.115 129 V CA -0.845 61.256 62.300 -0.331 0.000 0.998 129 V CB 2.050 33.434 31.823 -0.732 0.000 1.042 129 V HN 0.582 nan 8.190 nan 0.000 0.433 130 L N 4.855 126.006 121.223 -0.119 0.000 2.653 130 L HA 0.399 4.739 4.340 -0.000 0.000 0.231 130 L C -0.194 176.787 176.870 0.185 0.000 1.153 130 L CA 0.302 55.180 54.840 0.064 0.000 0.933 130 L CB -0.562 41.595 42.059 0.164 0.000 1.175 130 L HN 0.717 nan 8.230 nan 0.000 0.473 131 F N 0.000 119.916 119.950 -0.057 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574