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 3gku_1_A DATA FIRST_RESID 2 DATA SEQUENCE DXVTVTAKTV EEAVTKALIE LQTTSDKLTY EIVEKGSAGF XXIGSKPAII DATA SEQUENCE RAKRKETLQD KAIEFLEQVF DAXNXAVDIS VEYNETEKEX NVNLKGDDXG DATA SEQUENCE ILIGKRGQTL DSLQYLVSLV VNKSSSDYIR VKLDTENYRE RRKETLETLA DATA SEQUENCE KNIAYKVKRT KRSVSLEPXN PYERRIIHAA LQNDKYVVTR SDGEEPFRHV DATA SEQUENCE IISLKRE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.015 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 5 T N 3.630 118.195 114.554 0.018 0.000 2.767 5 T HA 0.818 5.168 4.350 0.000 0.000 0.284 5 T C -0.659 174.049 174.700 0.013 0.000 0.973 5 T CA -0.120 61.992 62.100 0.021 0.000 0.996 5 T CB 1.097 69.977 68.868 0.019 0.000 0.927 5 T HN 1.388 nan 8.240 nan 0.000 0.456 6 V N 3.451 123.373 119.914 0.013 0.000 3.074 6 V HA 0.863 4.984 4.120 0.000 0.000 0.314 6 V C 0.121 176.217 176.094 0.002 0.000 1.117 6 V CA -0.807 61.495 62.300 0.002 0.000 1.014 6 V CB 2.463 34.280 31.823 -0.009 0.000 1.057 6 V HN 1.043 nan 8.190 nan 0.000 0.438 7 T N 0.861 115.413 114.554 -0.004 0.000 2.982 7 T HA 0.825 5.175 4.350 0.000 0.000 0.321 7 T C -1.026 173.670 174.700 -0.007 0.000 1.229 7 T CA 0.516 62.616 62.100 -0.001 0.000 1.044 7 T CB 1.536 70.405 68.868 0.002 0.000 1.184 7 T HN 1.622 nan 8.240 nan 0.000 0.477 8 A N 2.976 125.792 122.820 -0.006 0.000 2.343 8 A HA 0.588 4.908 4.320 0.000 0.000 0.296 8 A C 0.031 177.611 177.584 -0.007 0.000 1.020 8 A CA -0.368 51.663 52.037 -0.009 0.000 0.579 8 A CB 0.236 19.225 19.000 -0.018 0.000 1.441 8 A HN 0.700 nan 8.150 nan 0.000 0.552 9 K N -0.324 120.071 120.400 -0.008 0.000 2.062 9 K HA 0.103 4.423 4.320 0.000 0.000 0.205 9 K C 0.911 177.509 176.600 -0.003 0.000 1.051 9 K CA 2.073 58.358 56.287 -0.005 0.000 0.941 9 K CB -0.026 32.471 32.500 -0.005 0.000 0.719 9 K HN 1.008 nan 8.250 nan 0.000 0.440 10 T N -4.503 110.047 114.554 -0.007 0.000 2.901 10 T HA 0.256 4.607 4.350 0.000 0.000 0.293 10 T C 1.025 175.719 174.700 -0.009 0.000 1.084 10 T CA -0.927 61.171 62.100 -0.004 0.000 1.008 10 T CB 1.465 70.330 68.868 -0.004 0.000 1.170 10 T HN -0.232 nan 8.240 nan 0.000 0.509 11 V N 1.270 121.185 119.914 0.002 0.000 2.255 11 V HA -0.164 3.956 4.120 0.000 0.000 0.247 11 V C 2.839 178.899 176.094 -0.056 0.000 1.051 11 V CA 2.556 64.853 62.300 -0.003 0.000 1.018 11 V CB -0.984 30.871 31.823 0.054 0.000 0.641 11 V HN 1.100 nan 8.190 nan 0.000 0.445 12 E N 0.290 120.468 120.200 -0.038 0.000 2.108 12 E HA -0.331 4.019 4.350 0.000 0.000 0.203 12 E C 2.058 178.617 176.600 -0.069 0.000 1.022 12 E CA 2.331 58.699 56.400 -0.054 0.000 0.823 12 E CB -0.146 29.539 29.700 -0.026 0.000 0.744 12 E HN 0.800 nan 8.360 nan 0.000 0.456 13 E N 0.241 120.411 120.200 -0.051 0.000 2.046 13 E HA -0.115 4.235 4.350 0.000 0.000 0.190 13 E C 2.235 178.798 176.600 -0.063 0.000 0.982 13 E CA 0.682 57.053 56.400 -0.048 0.000 0.800 13 E CB -0.235 29.447 29.700 -0.030 0.000 0.756 13 E HN 0.387 nan 8.360 nan 0.000 0.449 14 A N 1.680 124.461 122.820 -0.066 0.000 1.903 14 A HA -0.226 4.095 4.320 0.000 0.000 0.219 14 A C 2.589 180.100 177.584 -0.122 0.000 1.191 14 A CA 1.755 53.747 52.037 -0.075 0.000 0.638 14 A CB -1.064 17.898 19.000 -0.065 0.000 0.823 14 A HN 0.129 nan 8.150 nan 0.000 0.451 15 V N 0.365 120.162 119.914 -0.195 0.000 2.219 15 V HA -0.322 3.799 4.120 0.000 0.000 0.248 15 V C 2.911 178.915 176.094 -0.149 0.000 1.053 15 V CA 2.788 64.929 62.300 -0.265 0.000 1.009 15 V CB -1.617 29.996 31.823 -0.350 0.000 0.636 15 V HN 0.789 nan 8.190 nan 0.000 0.445 16 T N -0.816 113.672 114.554 -0.109 0.000 2.653 16 T HA -0.371 3.980 4.350 0.000 0.000 0.268 16 T C 1.851 176.518 174.700 -0.056 0.000 1.035 16 T CA 2.028 64.086 62.100 -0.069 0.000 1.154 16 T CB -0.413 68.424 68.868 -0.052 0.000 0.862 16 T HN 0.388 nan 8.240 nan 0.000 0.441 17 K N 1.262 121.629 120.400 -0.055 0.000 2.103 17 K HA 0.022 4.342 4.320 0.000 0.000 0.207 17 K C 2.532 179.109 176.600 -0.039 0.000 1.048 17 K CA 1.177 57.440 56.287 -0.040 0.000 0.930 17 K CB -0.406 32.073 32.500 -0.035 0.000 0.716 17 K HN 0.434 nan 8.250 nan 0.000 0.444 18 A N 0.256 123.043 122.820 -0.055 0.000 1.898 18 A HA -0.071 4.249 4.320 0.000 0.000 0.214 18 A C 1.863 179.426 177.584 -0.035 0.000 1.183 18 A CA 0.733 52.744 52.037 -0.044 0.000 0.622 18 A CB -0.399 18.564 19.000 -0.061 0.000 0.824 18 A HN 0.189 nan 8.150 nan 0.000 0.444 19 L N 0.113 121.309 121.223 -0.045 0.000 2.013 19 L HA -0.205 4.135 4.340 0.000 0.000 0.212 19 L C 2.297 179.155 176.870 -0.020 0.000 1.073 19 L CA 1.465 56.286 54.840 -0.031 0.000 0.753 19 L CB -0.747 41.290 42.059 -0.037 0.000 0.890 19 L HN 0.296 nan 8.230 nan 0.000 0.432 20 I N -0.227 120.330 120.570 -0.022 0.000 2.142 20 I HA -0.282 3.888 4.170 0.000 0.000 0.240 20 I C 2.573 178.684 176.117 -0.011 0.000 1.078 20 I CA 1.744 63.035 61.300 -0.015 0.000 1.343 20 I CB -1.317 36.674 38.000 -0.016 0.000 1.046 20 I HN 0.518 nan 8.210 nan 0.000 0.405 21 E N 0.696 120.889 120.200 -0.012 0.000 2.274 21 E HA -0.148 4.202 4.350 0.000 0.000 0.194 21 E C 2.083 178.681 176.600 -0.004 0.000 0.996 21 E CA 0.807 57.203 56.400 -0.007 0.000 0.840 21 E CB -0.335 29.361 29.700 -0.007 0.000 0.772 21 E HN 0.469 nan 8.360 nan 0.000 0.491 22 L N 0.512 121.732 121.223 -0.004 0.000 2.554 22 L HA 0.051 4.391 4.340 0.000 0.000 0.226 22 L C 0.415 177.286 176.870 0.002 0.000 1.137 22 L CA 0.243 55.083 54.840 0.001 0.000 0.863 22 L CB -0.165 41.895 42.059 0.003 0.000 0.985 22 L HN 0.171 nan 8.230 nan 0.000 0.451 23 Q N 0.472 120.272 119.800 -0.001 0.000 2.395 23 Q HA -0.248 4.092 4.340 0.000 0.000 0.326 23 Q C 0.375 176.376 176.000 0.003 0.000 1.302 23 Q CA 0.880 56.683 55.803 0.000 0.000 0.949 23 Q CB -1.265 27.474 28.738 0.001 0.000 1.204 23 Q HN 0.396 nan 8.270 nan 0.000 0.444 24 T N -1.509 113.047 114.554 0.002 0.000 2.797 24 T HA 0.730 5.081 4.350 0.000 0.000 0.267 24 T C -0.115 174.586 174.700 0.002 0.000 0.986 24 T CA 0.237 62.340 62.100 0.005 0.000 0.999 24 T CB 1.512 70.385 68.868 0.010 0.000 1.508 24 T HN 0.365 nan 8.240 nan 0.000 0.595 25 T N -1.302 113.255 114.554 0.005 0.000 2.896 25 T HA 0.431 4.781 4.350 0.000 0.000 0.297 25 T C 1.419 176.121 174.700 0.004 0.000 1.108 25 T CA 0.056 62.157 62.100 0.002 0.000 1.004 25 T CB 1.244 70.114 68.868 0.004 0.000 1.159 25 T HN 0.664 nan 8.240 nan 0.000 0.499 26 S N 1.139 116.839 115.700 -0.000 0.000 2.414 26 S HA -0.305 4.165 4.470 0.000 0.000 0.241 26 S C 1.377 175.987 174.600 0.016 0.000 1.079 26 S CA 2.038 60.239 58.200 0.002 0.000 1.087 26 S CB -1.053 62.147 63.200 -0.000 0.000 0.927 26 S HN 0.954 nan 8.310 nan 0.000 0.456 27 D N 0.379 120.789 120.400 0.016 0.000 2.349 27 D HA 0.011 4.652 4.640 0.000 0.000 0.224 27 D C 0.605 176.919 176.300 0.024 0.000 1.029 27 D CA 0.239 54.252 54.000 0.021 0.000 0.879 27 D CB -0.061 40.750 40.800 0.018 0.000 0.906 27 D HN 0.353 nan 8.370 nan 0.000 0.528 28 K N 0.553 120.967 120.400 0.024 0.000 2.758 28 K HA 0.253 4.574 4.320 0.000 0.000 0.208 28 K C -0.388 176.231 176.600 0.031 0.000 1.091 28 K CA -0.478 55.824 56.287 0.025 0.000 1.059 28 K CB 1.200 33.712 32.500 0.021 0.000 0.801 28 K HN 0.152 nan 8.250 nan 0.000 0.470 29 L N 0.098 121.348 121.223 0.045 0.000 2.385 29 L HA 0.437 4.777 4.340 0.000 0.000 0.273 29 L C -0.826 176.108 176.870 0.107 0.000 0.990 29 L CA -0.026 54.852 54.840 0.065 0.000 0.821 29 L CB 2.154 44.246 42.059 0.054 0.000 1.279 29 L HN -0.080 nan 8.230 nan 0.000 0.412 30 T N 4.218 118.835 114.554 0.105 0.000 2.902 30 T HA 0.653 5.003 4.350 0.000 0.000 0.283 30 T C -1.317 173.512 174.700 0.215 0.000 1.009 30 T CA -0.055 62.118 62.100 0.121 0.000 1.051 30 T CB 1.059 69.958 68.868 0.050 0.000 0.999 30 T HN 0.584 nan 8.240 nan 0.000 0.474 31 Y N -0.400 119.899 120.300 -0.001 0.000 2.624 31 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 31 Y C -1.128 174.772 175.900 -0.001 0.000 1.155 31 Y CA -1.329 56.771 58.100 -0.001 0.000 1.046 31 Y CB 1.285 39.745 38.460 -0.000 0.000 1.316 31 Y HN 0.696 nan 8.280 nan 0.000 0.457 32 E N 3.003 123.180 120.200 -0.039 0.000 2.256 32 E HA 0.610 4.961 4.350 0.000 0.000 0.267 32 E C -1.553 175.069 176.600 0.037 0.000 0.892 32 E CA -1.057 55.262 56.400 -0.135 0.000 0.775 32 E CB 2.881 32.539 29.700 -0.071 0.000 1.207 32 E HN 0.711 nan 8.360 nan 0.000 0.420 33 I N 3.348 123.917 120.570 -0.002 0.000 2.312 33 I HA 0.049 4.219 4.170 0.000 0.000 0.291 33 I C 0.819 176.966 176.117 0.049 0.000 1.031 33 I CA -0.410 60.948 61.300 0.096 0.000 1.293 33 I CB 1.390 39.440 38.000 0.084 0.000 1.403 33 I HN 0.520 nan 8.210 nan 0.000 0.484 34 V N 4.365 124.313 119.914 0.057 0.000 2.379 34 V HA 0.085 4.205 4.120 0.000 0.000 0.243 34 V C 0.744 176.855 176.094 0.028 0.000 1.035 34 V CA 1.260 63.580 62.300 0.033 0.000 1.035 34 V CB -0.290 31.552 31.823 0.032 0.000 0.673 34 V HN 0.696 nan 8.190 nan 0.000 0.457 35 E N 0.658 120.879 120.200 0.034 0.000 2.343 35 E HA 0.257 4.607 4.350 0.000 0.000 0.288 35 E C -1.236 175.383 176.600 0.032 0.000 0.907 35 E CA -0.439 55.977 56.400 0.027 0.000 0.792 35 E CB 1.894 31.605 29.700 0.019 0.000 1.275 35 E HN 0.352 nan 8.360 nan 0.000 0.402 36 K N 1.313 121.732 120.400 0.031 0.000 2.258 36 K HA 0.403 4.723 4.320 0.000 0.000 0.264 36 K C 0.786 177.397 176.600 0.019 0.000 1.007 36 K CA -0.355 55.950 56.287 0.029 0.000 0.941 36 K CB 0.728 33.245 32.500 0.029 0.000 0.966 36 K HN 0.510 nan 8.250 nan 0.000 0.480 37 G N 0.340 109.150 108.800 0.015 0.000 2.546 37 G HA2 0.259 4.219 3.960 0.000 0.000 0.239 37 G HA3 0.259 4.219 3.960 0.000 0.000 0.239 37 G C -0.699 174.206 174.900 0.009 0.000 1.476 37 G CA -0.392 44.715 45.100 0.011 0.000 1.064 37 G HN 0.535 nan 8.290 nan 0.000 0.561 38 S N -3.001 112.703 115.700 0.007 0.000 2.565 38 S HA 0.630 5.101 4.470 0.000 0.000 0.274 38 S C -0.893 173.709 174.600 0.004 0.000 1.144 38 S CA 0.186 58.389 58.200 0.005 0.000 0.849 38 S CB 1.213 64.416 63.200 0.005 0.000 1.103 38 S HN 1.559 nan 8.310 nan 0.000 0.455 39 A N 0.798 123.620 122.820 0.003 0.000 2.423 39 A HA 0.936 5.256 4.320 0.000 0.000 0.304 39 A C 0.140 177.725 177.584 0.002 0.000 1.104 39 A CA -0.317 51.721 52.037 0.002 0.000 0.757 39 A CB 1.599 20.600 19.000 0.002 0.000 1.313 39 A HN 1.658 nan 8.150 nan 0.000 0.423 40 G N -1.042 107.759 108.800 0.002 0.000 4.574 40 G HA2 0.594 4.554 3.960 0.000 0.000 0.236 40 G HA3 0.594 4.554 3.960 0.000 0.000 0.236 40 G C -0.178 174.723 174.900 0.001 0.000 1.733 40 G CA 0.414 45.515 45.100 0.002 0.000 0.605 40 G HN 1.516 nan 8.290 nan 0.000 0.352 45 G N 3.359 112.160 108.800 0.002 0.000 2.872 45 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 45 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 45 G C 0.848 175.749 174.900 0.002 0.000 0.789 45 G CA 0.944 46.045 45.100 0.002 0.000 1.940 45 G HN 2.244 nan 8.290 nan 0.000 0.573 46 S N -0.207 115.494 115.700 0.002 0.000 2.593 46 S HA 0.602 5.072 4.470 0.000 0.000 0.269 46 S C -0.057 174.545 174.600 0.003 0.000 1.334 46 S CA -0.203 57.998 58.200 0.002 0.000 1.015 46 S CB 1.750 64.951 63.200 0.002 0.000 0.912 46 S HN 0.117 nan 8.310 nan 0.000 0.541 47 K N 2.337 122.740 120.400 0.004 0.000 2.616 47 K HA 0.422 4.743 4.320 0.000 0.000 0.255 47 K C -3.048 173.556 176.600 0.005 0.000 0.995 47 K CA -1.780 54.510 56.287 0.004 0.000 0.860 47 K CB 1.888 34.392 32.500 0.005 0.000 1.264 47 K HN 0.501 nan 8.250 nan 0.000 0.451 48 P HA 0.021 nan 4.420 nan 0.000 0.267 48 P C -0.408 176.897 177.300 0.008 0.000 1.200 48 P CA -0.228 62.875 63.100 0.005 0.000 0.772 48 P CB 0.572 32.275 31.700 0.004 0.000 0.855 49 A N 3.703 126.528 122.820 0.008 0.000 2.371 49 A HA 0.541 4.861 4.320 0.000 0.000 0.257 49 A C 0.144 177.737 177.584 0.016 0.000 1.089 49 A CA -0.227 51.819 52.037 0.014 0.000 0.794 49 A CB -0.148 18.860 19.000 0.013 0.000 1.029 49 A HN 0.420 nan 8.150 nan 0.000 0.488 50 I N 2.947 123.533 120.570 0.027 0.000 2.533 50 I HA 0.494 4.665 4.170 0.000 0.000 0.290 50 I C -0.217 175.931 176.117 0.052 0.000 1.056 50 I CA -0.172 61.145 61.300 0.030 0.000 1.057 50 I CB 1.204 39.220 38.000 0.027 0.000 1.240 50 I HN 0.784 nan 8.210 nan 0.000 0.423 51 I N 2.236 122.840 120.570 0.056 0.000 3.145 51 I HA 0.693 4.863 4.170 0.000 0.000 0.313 51 I C -0.900 175.268 176.117 0.084 0.000 1.122 51 I CA -1.045 60.319 61.300 0.106 0.000 0.987 51 I CB 2.897 40.990 38.000 0.155 0.000 1.236 51 I HN 0.485 nan 8.210 nan 0.000 0.453 52 R N 2.122 122.690 120.500 0.113 0.000 2.621 52 R HA 0.837 5.177 4.340 0.000 0.000 0.292 52 R C -1.321 175.049 176.300 0.116 0.000 0.969 52 R CA -0.923 55.225 56.100 0.081 0.000 0.887 52 R CB 2.256 32.589 30.300 0.055 0.000 1.180 52 R HN 0.922 nan 8.270 nan 0.000 0.450 53 A N 2.855 125.727 122.820 0.087 0.000 2.459 53 A HA 0.490 4.810 4.320 0.000 0.000 0.296 53 A C -1.027 176.594 177.584 0.062 0.000 1.039 53 A CA -0.908 51.190 52.037 0.102 0.000 0.698 53 A CB 1.462 20.511 19.000 0.081 0.000 1.261 53 A HN 0.783 nan 8.150 nan 0.000 0.405 54 K N 1.295 121.732 120.400 0.061 0.000 2.316 54 K HA 0.764 5.084 4.320 0.000 0.000 0.234 54 K C -0.188 176.436 176.600 0.039 0.000 1.054 54 K CA -0.884 55.426 56.287 0.040 0.000 0.879 54 K CB 1.235 33.754 32.500 0.031 0.000 1.252 54 K HN 0.536 nan 8.250 nan 0.000 0.471 55 R N 1.195 121.712 120.500 0.028 0.000 2.442 55 R HA 0.049 4.389 4.340 0.000 0.000 0.291 55 R C -0.407 175.908 176.300 0.026 0.000 1.069 55 R CA -0.191 55.925 56.100 0.026 0.000 1.022 55 R CB 0.667 30.979 30.300 0.020 0.000 0.976 55 R HN 0.646 nan 8.270 nan 0.000 0.443 56 K N 2.821 123.238 120.400 0.028 0.000 2.530 56 K HA -0.153 4.167 4.320 0.000 0.000 0.280 56 K C -0.354 176.253 176.600 0.012 0.000 1.004 56 K CA 0.409 56.709 56.287 0.022 0.000 1.071 56 K CB 0.441 32.955 32.500 0.023 0.000 0.876 56 K HN 0.524 nan 8.250 nan 0.000 0.487 57 E N 3.174 123.376 120.200 0.004 0.000 2.417 57 E HA -0.043 4.307 4.350 0.000 0.000 0.261 57 E C -0.628 175.964 176.600 -0.012 0.000 1.000 57 E CA -0.015 56.383 56.400 -0.003 0.000 0.919 57 E CB 0.674 30.370 29.700 -0.008 0.000 0.955 57 E HN 0.573 nan 8.360 nan 0.000 0.455 58 T N 3.925 118.473 114.554 -0.011 0.000 2.813 58 T HA 0.082 4.433 4.350 0.000 0.000 0.297 58 T C 1.442 176.106 174.700 -0.061 0.000 1.036 58 T CA -0.380 61.707 62.100 -0.022 0.000 1.044 58 T CB 0.565 69.431 68.868 -0.004 0.000 0.993 58 T HN 0.511 nan 8.240 nan 0.000 0.535 59 L N 1.411 122.565 121.223 -0.114 0.000 2.095 59 L HA -0.094 4.247 4.340 0.000 0.000 0.204 59 L C 3.042 179.806 176.870 -0.177 0.000 1.080 59 L CA 0.751 55.477 54.840 -0.190 0.000 0.759 59 L CB -0.424 41.432 42.059 -0.339 0.000 0.914 59 L HN 0.706 nan 8.230 nan 0.000 0.439 60 Q N -0.140 119.565 119.800 -0.159 0.000 2.112 60 Q HA -0.266 4.075 4.340 0.000 0.000 0.206 60 Q C 1.372 177.349 176.000 -0.039 0.000 0.987 60 Q CA 1.843 57.596 55.803 -0.082 0.000 0.858 60 Q CB -0.977 27.748 28.738 -0.022 0.000 0.905 60 Q HN 0.421 nan 8.270 nan 0.000 0.420 61 D N 1.820 122.203 120.400 -0.029 0.000 2.154 61 D HA -0.176 4.465 4.640 0.000 0.000 0.190 61 D C 1.870 178.164 176.300 -0.010 0.000 1.003 61 D CA 1.997 55.990 54.000 -0.011 0.000 0.849 61 D CB -0.148 40.645 40.800 -0.011 0.000 0.942 61 D HN 0.443 nan 8.370 nan 0.000 0.446 62 K N 0.325 120.704 120.400 -0.034 0.000 2.211 62 K HA 0.047 4.368 4.320 0.000 0.000 0.203 62 K C 2.105 178.700 176.600 -0.008 0.000 1.050 62 K CA 0.893 57.163 56.287 -0.029 0.000 0.945 62 K CB 0.009 32.467 32.500 -0.071 0.000 0.732 62 K HN 0.071 nan 8.250 nan 0.000 0.451 63 A N 2.176 124.979 122.820 -0.028 0.000 1.841 63 A HA -0.118 4.202 4.320 0.000 0.000 0.214 63 A C 2.173 179.811 177.584 0.090 0.000 1.195 63 A CA 1.053 53.097 52.037 0.013 0.000 0.611 63 A CB -0.594 18.390 19.000 -0.026 0.000 0.835 63 A HN 0.117 nan 8.150 nan 0.000 0.443 64 I N -0.351 120.255 120.570 0.059 0.000 2.087 64 I HA -0.345 3.826 4.170 0.000 0.000 0.240 64 I C 2.592 178.753 176.117 0.073 0.000 1.054 64 I CA 2.228 63.570 61.300 0.071 0.000 1.311 64 I CB -0.764 37.266 38.000 0.050 0.000 1.024 64 I HN 0.535 nan 8.210 nan 0.000 0.402 65 E N 1.567 121.804 120.200 0.062 0.000 2.068 65 E HA -0.328 4.022 4.350 0.000 0.000 0.207 65 E C 2.111 178.757 176.600 0.076 0.000 1.032 65 E CA 2.105 58.539 56.400 0.057 0.000 0.839 65 E CB -0.660 29.070 29.700 0.050 0.000 0.758 65 E HN 0.384 nan 8.360 nan 0.000 0.457 66 F N 0.626 120.544 119.950 -0.055 0.000 2.091 66 F HA -0.187 4.340 4.527 0.000 0.000 0.299 66 F C 1.964 177.695 175.800 -0.115 0.000 1.103 66 F CA 1.855 59.807 58.000 -0.081 0.000 1.228 66 F CB -0.309 38.634 39.000 -0.094 0.000 0.984 66 F HN 0.099 nan 8.300 nan 0.000 0.477 67 L N -0.129 121.037 121.223 -0.094 0.000 2.072 67 L HA -0.162 4.178 4.340 0.000 0.000 0.205 67 L C 2.478 179.199 176.870 -0.248 0.000 1.079 67 L CA 1.392 56.033 54.840 -0.332 0.000 0.752 67 L CB -0.873 41.147 42.059 -0.065 0.000 0.906 67 L HN 0.178 nan 8.230 nan 0.000 0.436 68 E N 0.115 120.306 120.200 -0.015 0.000 2.070 68 E HA -0.342 4.009 4.350 0.000 0.000 0.197 68 E C 2.040 178.611 176.600 -0.047 0.000 1.004 68 E CA 1.704 58.136 56.400 0.054 0.000 0.805 68 E CB -0.220 29.505 29.700 0.043 0.000 0.744 68 E HN 0.455 nan 8.360 nan 0.000 0.451 69 Q N 1.211 120.930 119.800 -0.134 0.000 2.061 69 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 69 Q C 2.192 178.043 176.000 -0.247 0.000 0.984 69 Q CA 1.836 57.539 55.803 -0.166 0.000 0.846 69 Q CB -0.111 28.518 28.738 -0.182 0.000 0.902 69 Q HN 0.114 nan 8.270 nan 0.000 0.421 70 V N -0.109 119.525 119.914 -0.467 0.000 2.244 70 V HA -0.188 3.932 4.120 0.000 0.000 0.244 70 V C 1.940 177.842 176.094 -0.321 0.000 1.042 70 V CA 1.791 63.785 62.300 -0.511 0.000 1.006 70 V CB -0.771 30.558 31.823 -0.824 0.000 0.641 70 V HN 0.354 nan 8.190 nan 0.000 0.446 71 F N 0.943 120.798 119.950 -0.158 0.000 2.287 71 F HA -0.194 4.333 4.527 0.000 0.000 0.301 71 F C 2.107 177.860 175.800 -0.079 0.000 1.069 71 F CA 1.844 59.785 58.000 -0.098 0.000 1.372 71 F CB -0.747 38.206 39.000 -0.079 0.000 1.056 71 F HN 0.332 nan 8.300 nan 0.000 0.523 72 D N -0.485 119.964 120.400 0.082 0.000 2.216 72 D HA 0.129 4.769 4.640 0.000 0.000 0.208 72 D C 1.444 177.748 176.300 0.006 0.000 0.960 72 D CA 0.697 54.721 54.000 0.040 0.000 0.861 72 D CB -0.003 40.803 40.800 0.010 0.000 0.985 72 D HN 0.110 nan 8.370 nan 0.000 0.493 78 V N -0.020 119.740 119.914 -0.257 0.000 2.841 78 V HA 0.827 4.947 4.120 0.000 0.000 0.310 78 V C -1.619 174.362 176.094 -0.187 0.000 1.090 78 V CA -0.789 61.306 62.300 -0.342 0.000 0.930 78 V CB 2.148 33.502 31.823 -0.782 0.000 1.014 78 V HN 0.667 nan 8.190 nan 0.000 0.425 79 D N 5.205 125.524 120.400 -0.135 0.000 2.339 79 D HA 0.539 5.179 4.640 0.000 0.000 0.241 79 D C -0.071 176.206 176.300 -0.038 0.000 1.183 79 D CA 0.490 54.452 54.000 -0.063 0.000 0.859 79 D CB 0.998 41.770 40.800 -0.047 0.000 1.067 79 D HN 0.647 nan 8.370 nan 0.000 0.484 80 I N 1.557 122.130 120.570 0.006 0.000 2.428 80 I HA 0.359 4.529 4.170 0.000 0.000 0.296 80 I C 0.310 176.448 176.117 0.036 0.000 0.985 80 I CA -0.377 60.950 61.300 0.045 0.000 1.260 80 I CB 1.290 39.348 38.000 0.096 0.000 1.389 80 I HN 0.244 nan 8.210 nan 0.000 0.484 81 S N 4.661 120.384 115.700 0.040 0.000 2.541 81 S HA 0.759 5.229 4.470 0.000 0.000 0.271 81 S C -0.926 173.700 174.600 0.043 0.000 1.133 81 S CA -0.841 57.380 58.200 0.036 0.000 0.876 81 S CB 2.001 65.217 63.200 0.027 0.000 1.105 81 S HN 0.580 nan 8.310 nan 0.000 0.470 82 V N -0.001 119.940 119.914 0.045 0.000 2.876 82 V HA 0.718 4.839 4.120 0.000 0.000 0.312 82 V C -1.500 174.633 176.094 0.065 0.000 1.085 82 V CA -0.544 61.788 62.300 0.054 0.000 0.945 82 V CB 1.996 33.849 31.823 0.049 0.000 1.017 82 V HN 1.036 nan 8.190 nan 0.000 0.428 83 E N 4.093 124.339 120.200 0.076 0.000 2.165 83 E HA 0.374 4.725 4.350 0.000 0.000 0.266 83 E C -2.077 174.611 176.600 0.147 0.000 0.889 83 E CA -0.574 55.877 56.400 0.084 0.000 0.756 83 E CB 2.149 31.880 29.700 0.051 0.000 1.131 83 E HN 0.712 nan 8.360 nan 0.000 0.411 84 Y N 2.977 123.274 120.300 -0.005 0.000 2.352 84 Y HA 0.303 4.853 4.550 0.000 0.000 0.339 84 Y C -0.924 174.971 175.900 -0.009 0.000 0.992 84 Y CA -1.448 56.645 58.100 -0.012 0.000 1.100 84 Y CB 1.163 39.613 38.460 -0.017 0.000 1.192 84 Y HN 0.452 nan 8.280 nan 0.000 0.458 85 N N 5.416 123.858 118.700 -0.430 0.000 2.816 85 N HA 0.133 4.874 4.740 0.000 0.000 0.236 85 N C 0.576 175.631 175.510 -0.758 0.000 1.076 85 N CA -0.206 52.571 53.050 -0.454 0.000 0.902 85 N CB 0.545 38.924 38.487 -0.180 0.000 1.149 85 N HN 0.793 nan 8.380 nan 0.000 0.506 86 E N 0.235 119.826 120.200 -1.016 0.000 2.068 86 E HA -0.284 4.066 4.350 0.000 0.000 0.207 86 E C 1.712 178.132 176.600 -0.298 0.000 1.032 86 E CA 2.374 58.316 56.400 -0.763 0.000 0.839 86 E CB -0.110 29.368 29.700 -0.370 0.000 0.758 86 E HN 0.773 nan 8.360 nan 0.000 0.457 87 T N -0.770 113.662 114.554 -0.204 0.000 2.821 87 T HA -0.097 4.254 4.350 0.000 0.000 0.267 87 T C 1.668 176.326 174.700 -0.070 0.000 1.046 87 T CA 0.957 62.998 62.100 -0.098 0.000 1.139 87 T CB 0.012 68.835 68.868 -0.075 0.000 0.871 87 T HN -0.094 nan 8.240 nan 0.000 0.454 88 E N 0.789 120.933 120.200 -0.093 0.000 2.435 88 E HA 0.179 4.529 4.350 0.000 0.000 0.195 88 E C 0.829 177.426 176.600 -0.005 0.000 1.029 88 E CA 0.237 56.613 56.400 -0.040 0.000 0.865 88 E CB -0.157 29.522 29.700 -0.036 0.000 0.833 88 E HN 0.619 nan 8.360 nan 0.000 0.510 89 K N 0.751 121.134 120.400 -0.027 0.000 3.218 89 K HA -0.175 4.146 4.320 0.000 0.000 0.276 89 K C -0.574 176.117 176.600 0.152 0.000 1.173 89 K CA 0.941 57.289 56.287 0.101 0.000 0.812 89 K CB -1.064 31.493 32.500 0.096 0.000 1.275 89 K HN 0.388 nan 8.250 nan 0.000 0.504 93 V N 2.779 122.723 119.914 0.051 0.000 2.357 93 V HA 0.499 4.619 4.120 0.000 0.000 0.284 93 V C -0.548 175.582 176.094 0.060 0.000 1.018 93 V CA -0.461 61.873 62.300 0.056 0.000 0.841 93 V CB 1.339 33.196 31.823 0.057 0.000 0.991 93 V HN 0.594 nan 8.190 nan 0.000 0.437 94 N N 6.288 125.020 118.700 0.053 0.000 2.421 94 N HA 0.473 5.213 4.740 0.000 0.000 0.285 94 N C -1.084 174.449 175.510 0.038 0.000 1.027 94 N CA -0.385 52.692 53.050 0.045 0.000 0.918 94 N CB 1.316 39.824 38.487 0.035 0.000 1.152 94 N HN 0.709 nan 8.380 nan 0.000 0.485 95 L N 3.777 125.017 121.223 0.028 0.000 2.295 95 L HA 0.433 4.773 4.340 0.000 0.000 0.281 95 L C 0.231 177.076 176.870 -0.043 0.000 1.018 95 L CA -0.853 53.978 54.840 -0.014 0.000 0.841 95 L CB 0.824 42.871 42.059 -0.018 0.000 1.218 95 L HN 0.447 nan 8.230 nan 0.000 0.424 96 K N 1.871 122.240 120.400 -0.051 0.000 2.185 96 K HA 0.984 5.304 4.320 0.000 0.000 0.240 96 K C -0.098 176.446 176.600 -0.094 0.000 0.983 96 K CA -0.969 55.284 56.287 -0.057 0.000 0.873 96 K CB 2.325 34.806 32.500 -0.031 0.000 1.118 96 K HN 0.582 nan 8.250 nan 0.000 0.441 97 G N 0.519 109.265 108.800 -0.090 0.000 2.343 97 G HA2 -0.048 3.913 3.960 0.000 0.000 0.298 97 G HA3 -0.048 3.913 3.960 0.000 0.000 0.298 97 G C -0.670 174.175 174.900 -0.093 0.000 1.644 97 G CA -0.668 44.371 45.100 -0.101 0.000 0.958 97 G HN 0.562 nan 8.290 nan 0.000 0.702 98 D N -0.118 120.237 120.400 -0.075 0.000 2.133 98 D HA -0.092 4.548 4.640 0.000 0.000 0.195 98 D C 0.977 177.234 176.300 -0.071 0.000 0.997 98 D CA 1.278 55.241 54.000 -0.061 0.000 0.840 98 D CB 0.187 40.959 40.800 -0.048 0.000 0.947 98 D HN 0.455 nan 8.370 nan 0.000 0.452 102 I N 1.406 121.946 120.570 -0.050 0.000 2.074 102 I HA -0.077 4.093 4.170 0.000 0.000 0.238 102 I C 1.631 177.727 176.117 -0.035 0.000 1.037 102 I CA 1.411 62.690 61.300 -0.035 0.000 1.301 102 I CB -0.844 37.138 38.000 -0.029 0.000 1.016 102 I HN 0.149 nan 8.210 nan 0.000 0.400 103 L N 0.841 122.036 121.223 -0.046 0.000 2.449 103 L HA 0.274 4.615 4.340 0.000 0.000 0.266 103 L C 1.952 178.787 176.870 -0.058 0.000 1.321 103 L CA 0.088 54.904 54.840 -0.041 0.000 1.194 103 L CB -0.999 41.038 42.059 -0.038 0.000 1.384 103 L HN 0.469 nan 8.230 nan 0.000 0.438 104 I N 2.445 122.998 120.570 -0.029 0.000 2.094 104 I HA -0.059 4.111 4.170 0.000 0.000 0.234 104 I C 2.445 178.568 176.117 0.010 0.000 1.063 104 I CA 2.071 63.361 61.300 -0.017 0.000 1.328 104 I CB -1.328 36.683 38.000 0.017 0.000 1.058 104 I HN 0.632 nan 8.210 nan 0.000 0.400 105 G N -0.148 108.677 108.800 0.042 0.000 2.408 105 G HA2 -0.189 3.772 3.960 0.000 0.000 0.217 105 G HA3 -0.189 3.772 3.960 0.000 0.000 0.217 105 G C 1.736 176.671 174.900 0.057 0.000 1.150 105 G CA 0.727 45.874 45.100 0.078 0.000 0.776 105 G HN 0.672 nan 8.290 nan 0.000 0.542 106 K N 0.173 120.584 120.400 0.018 0.000 2.515 106 K HA 0.036 4.356 4.320 0.000 0.000 0.196 106 K C 2.469 179.053 176.600 -0.026 0.000 1.038 106 K CA 0.097 56.388 56.287 0.007 0.000 0.967 106 K CB -0.040 32.462 32.500 0.002 0.000 0.780 106 K HN 0.206 nan 8.250 nan 0.000 0.483 107 R N 0.437 120.878 120.500 -0.099 0.000 2.091 107 R HA -0.126 4.214 4.340 0.000 0.000 0.238 107 R C 2.413 178.658 176.300 -0.091 0.000 1.136 107 R CA 1.463 57.429 56.100 -0.222 0.000 0.959 107 R CB -0.568 29.328 30.300 -0.673 0.000 0.856 107 R HN 0.339 nan 8.270 nan 0.000 0.437 108 G N 0.516 109.348 108.800 0.054 0.000 2.701 108 G HA2 -0.338 3.622 3.960 0.000 0.000 0.215 108 G HA3 -0.338 3.622 3.960 0.000 0.000 0.215 108 G C 1.171 176.111 174.900 0.068 0.000 1.297 108 G CA 0.610 45.797 45.100 0.145 0.000 0.807 108 G HN 0.332 nan 8.290 nan 0.000 0.608 109 Q N -0.190 119.650 119.800 0.068 0.000 2.197 109 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 109 Q C 2.911 178.931 176.000 0.033 0.000 0.984 109 Q CA 1.939 57.773 55.803 0.052 0.000 0.869 109 Q CB -0.260 28.512 28.738 0.056 0.000 0.906 109 Q HN 0.698 nan 8.270 nan 0.000 0.426 110 T N -1.508 113.061 114.554 0.025 0.000 2.851 110 T HA -0.051 4.299 4.350 0.000 0.000 0.262 110 T C 1.927 176.652 174.700 0.042 0.000 1.043 110 T CA 0.387 62.506 62.100 0.031 0.000 1.140 110 T CB -0.327 68.560 68.868 0.032 0.000 0.872 110 T HN 0.189 nan 8.240 nan 0.000 0.446 111 L N 1.042 122.284 121.223 0.031 0.000 2.021 111 L HA -0.168 4.172 4.340 0.000 0.000 0.215 111 L C 2.775 179.667 176.870 0.037 0.000 1.074 111 L CA 2.093 56.960 54.840 0.045 0.000 0.760 111 L CB -0.777 41.308 42.059 0.043 0.000 0.889 111 L HN 0.332 nan 8.230 nan 0.000 0.433 112 D N -0.438 119.967 120.400 0.009 0.000 2.092 112 D HA -0.141 4.499 4.640 0.000 0.000 0.193 112 D C 2.356 178.678 176.300 0.038 0.000 0.994 112 D CA 1.602 55.586 54.000 -0.027 0.000 0.828 112 D CB -0.057 40.674 40.800 -0.115 0.000 0.963 112 D HN 0.196 nan 8.370 nan 0.000 0.450 113 S N 0.475 116.207 115.700 0.053 0.000 2.348 113 S HA -0.091 4.379 4.470 0.000 0.000 0.221 113 S C 2.284 176.963 174.600 0.131 0.000 1.033 113 S CA 0.524 58.780 58.200 0.093 0.000 1.010 113 S CB -0.430 62.808 63.200 0.064 0.000 0.891 113 S HN 0.227 nan 8.310 nan 0.000 0.442 114 L N 1.362 122.636 121.223 0.085 0.000 2.043 114 L HA -0.262 4.078 4.340 0.000 0.000 0.212 114 L C 2.916 179.850 176.870 0.108 0.000 1.075 114 L CA 1.714 56.603 54.840 0.080 0.000 0.752 114 L CB -0.555 41.523 42.059 0.031 0.000 0.891 114 L HN 0.437 nan 8.230 nan 0.000 0.432 115 Q N -0.800 119.056 119.800 0.092 0.000 2.061 115 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 115 Q C 2.272 178.313 176.000 0.070 0.000 0.984 115 Q CA 2.077 57.922 55.803 0.071 0.000 0.846 115 Q CB -0.347 28.426 28.738 0.059 0.000 0.902 115 Q HN 0.477 nan 8.270 nan 0.000 0.421 116 Y N 0.761 121.061 120.300 -0.000 0.000 2.151 116 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 116 Y C 1.711 177.599 175.900 -0.020 0.000 1.166 116 Y CA 1.860 59.958 58.100 -0.003 0.000 1.163 116 Y CB -0.223 38.243 38.460 0.009 0.000 0.974 116 Y HN 0.133 nan 8.280 nan 0.000 0.511 117 L N -1.596 119.634 121.223 0.011 0.000 2.005 117 L HA -0.203 4.137 4.340 0.000 0.000 0.207 117 L C 2.522 179.198 176.870 -0.324 0.000 1.072 117 L CA 1.231 56.012 54.840 -0.099 0.000 0.744 117 L CB -1.084 41.096 42.059 0.202 0.000 0.895 117 L HN 0.078 nan 8.230 nan 0.000 0.433 118 V N -0.620 119.213 119.914 -0.135 0.000 2.370 118 V HA -0.377 3.743 4.120 0.000 0.000 0.252 118 V C 2.822 178.719 176.094 -0.329 0.000 1.068 118 V CA 2.273 64.427 62.300 -0.244 0.000 1.061 118 V CB -0.038 31.784 31.823 -0.002 0.000 0.656 118 V HN 0.513 nan 8.190 nan 0.000 0.455 119 S N -1.255 114.273 115.700 -0.288 0.000 2.368 119 S HA -0.106 4.364 4.470 0.000 0.000 0.224 119 S C 1.890 176.279 174.600 -0.351 0.000 1.029 119 S CA 1.637 59.660 58.200 -0.295 0.000 0.988 119 S CB -0.294 62.761 63.200 -0.242 0.000 0.838 119 S HN 0.544 nan 8.310 nan 0.000 0.462 120 L N 0.932 121.887 121.223 -0.447 0.000 1.990 120 L HA -0.145 4.195 4.340 0.000 0.000 0.213 120 L C 2.494 179.163 176.870 -0.335 0.000 1.072 120 L CA 1.531 56.143 54.840 -0.381 0.000 0.755 120 L CB -0.683 41.142 42.059 -0.389 0.000 0.889 120 L HN 0.237 nan 8.230 nan 0.000 0.432 121 V N -0.826 118.817 119.914 -0.451 0.000 2.223 121 V HA -0.290 3.830 4.120 0.000 0.000 0.244 121 V C 2.378 178.280 176.094 -0.321 0.000 1.045 121 V CA 1.827 63.853 62.300 -0.456 0.000 1.000 121 V CB -0.330 31.021 31.823 -0.786 0.000 0.635 121 V HN 0.195 nan 8.190 nan 0.000 0.445 122 V N 0.640 120.366 119.914 -0.313 0.000 2.250 122 V HA -0.338 3.782 4.120 0.000 0.000 0.250 122 V C 2.276 178.230 176.094 -0.233 0.000 1.060 122 V CA 2.482 64.628 62.300 -0.256 0.000 1.030 122 V CB -0.910 30.753 31.823 -0.265 0.000 0.643 122 V HN 0.595 nan 8.190 nan 0.000 0.445 123 N N 0.421 118.976 118.700 -0.240 0.000 2.309 123 N HA -0.156 4.584 4.740 0.000 0.000 0.182 123 N C 1.859 177.290 175.510 -0.132 0.000 1.018 123 N CA 1.446 54.379 53.050 -0.195 0.000 0.876 123 N CB -0.210 38.163 38.487 -0.190 0.000 0.972 123 N HN 0.706 nan 8.380 nan 0.000 0.434 124 K N 0.112 120.429 120.400 -0.138 0.000 2.365 124 K HA 0.076 4.396 4.320 0.000 0.000 0.199 124 K C 0.830 177.376 176.600 -0.090 0.000 1.045 124 K CA 0.905 57.131 56.287 -0.102 0.000 0.962 124 K CB 0.100 32.534 32.500 -0.109 0.000 0.759 124 K HN -0.142 nan 8.250 nan 0.000 0.469 125 S N 0.521 116.155 115.700 -0.109 0.000 2.582 125 S HA 0.105 4.575 4.470 0.000 0.000 0.234 125 S C -0.378 174.171 174.600 -0.085 0.000 0.961 125 S CA -0.516 57.629 58.200 -0.091 0.000 0.953 125 S CB 0.520 63.658 63.200 -0.103 0.000 0.800 125 S HN 0.297 nan 8.310 nan 0.000 0.471 126 S N 0.005 115.656 115.700 -0.081 0.000 2.614 126 S HA 0.354 4.825 4.470 0.000 0.000 0.275 126 S C 0.609 175.186 174.600 -0.038 0.000 1.161 126 S CA -0.591 57.567 58.200 -0.070 0.000 0.969 126 S CB 1.384 64.518 63.200 -0.111 0.000 1.059 126 S HN 0.079 nan 8.310 nan 0.000 0.482 127 S N 2.587 118.278 115.700 -0.016 0.000 2.428 127 S HA 0.047 4.518 4.470 0.000 0.000 0.230 127 S C 0.294 174.910 174.600 0.026 0.000 1.014 127 S CA 0.670 58.873 58.200 0.005 0.000 0.957 127 S CB -0.141 63.064 63.200 0.008 0.000 0.784 127 S HN 0.744 nan 8.310 nan 0.000 0.499 128 D N 0.091 120.506 120.400 0.026 0.000 2.253 128 D HA 0.251 4.891 4.640 0.000 0.000 0.249 128 D C -0.521 175.818 176.300 0.064 0.000 1.049 128 D CA -0.471 53.565 54.000 0.059 0.000 0.929 128 D CB 0.477 41.313 40.800 0.060 0.000 1.176 128 D HN 0.223 nan 8.370 nan 0.000 0.437 129 Y N 1.410 121.714 120.300 0.007 0.000 2.359 129 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 129 Y C -0.527 175.381 175.900 0.014 0.000 1.143 129 Y CA -0.130 57.969 58.100 -0.001 0.000 1.318 129 Y CB 0.403 38.864 38.460 0.001 0.000 1.234 129 Y HN 0.132 nan 8.280 nan 0.000 0.522 130 I N 6.867 126.828 120.570 -1.014 0.000 2.433 130 I HA 0.298 4.468 4.170 0.000 0.000 0.292 130 I C -0.503 175.148 176.117 -0.776 0.000 1.001 130 I CA -0.885 60.056 61.300 -0.599 0.000 1.119 130 I CB 1.674 39.450 38.000 -0.373 0.000 1.289 130 I HN 0.604 nan 8.210 nan 0.000 0.438 131 R N 5.679 126.024 120.500 -0.260 0.000 2.196 131 R HA 0.458 4.798 4.340 0.000 0.000 0.340 131 R C -0.941 175.325 176.300 -0.058 0.000 1.043 131 R CA -0.347 55.711 56.100 -0.070 0.000 0.883 131 R CB 0.383 30.742 30.300 0.098 0.000 1.078 131 R HN 0.497 nan 8.270 nan 0.000 0.462 132 V N 2.095 121.960 119.914 -0.081 0.000 2.394 132 V HA 0.635 4.755 4.120 0.000 0.000 0.282 132 V C -0.659 175.435 176.094 -0.000 0.000 1.031 132 V CA -0.855 61.416 62.300 -0.049 0.000 0.881 132 V CB 1.661 33.428 31.823 -0.093 0.000 0.982 132 V HN 0.513 nan 8.190 nan 0.000 0.451 133 K N 4.868 125.280 120.400 0.021 0.000 2.292 133 K HA 0.690 5.010 4.320 0.000 0.000 0.257 133 K C -1.334 175.290 176.600 0.040 0.000 0.940 133 K CA -0.615 55.693 56.287 0.035 0.000 0.811 133 K CB 2.637 35.163 32.500 0.042 0.000 1.120 133 K HN 0.806 nan 8.250 nan 0.000 0.428 134 L N 2.234 123.484 121.223 0.046 0.000 2.372 134 L HA 0.507 4.847 4.340 0.000 0.000 0.274 134 L C -1.195 175.716 176.870 0.068 0.000 0.988 134 L CA -0.030 54.847 54.840 0.060 0.000 0.833 134 L CB 1.328 43.427 42.059 0.066 0.000 1.236 134 L HN 0.569 nan 8.230 nan 0.000 0.410 135 D N 1.818 122.261 120.400 0.072 0.000 2.579 135 D HA 0.585 5.225 4.640 0.000 0.000 0.257 135 D C -1.434 174.909 176.300 0.071 0.000 1.176 135 D CA -0.175 53.875 54.000 0.082 0.000 0.914 135 D CB 2.669 43.516 40.800 0.078 0.000 1.431 135 D HN 0.450 nan 8.370 nan 0.000 0.454 136 T N 1.883 116.488 114.554 0.085 0.000 2.864 136 T HA 0.231 4.581 4.350 0.000 0.000 0.299 136 T C -0.906 173.849 174.700 0.091 0.000 1.011 136 T CA -0.554 61.582 62.100 0.059 0.000 0.975 136 T CB 1.090 69.967 68.868 0.015 0.000 0.962 136 T HN 0.335 nan 8.240 nan 0.000 0.448 137 E N 2.703 122.939 120.200 0.060 0.000 2.103 137 E HA -0.281 4.069 4.350 0.000 0.000 0.186 137 E C 0.465 177.114 176.600 0.081 0.000 1.392 137 E CA 0.383 56.818 56.400 0.057 0.000 0.691 137 E CB -1.390 28.337 29.700 0.046 0.000 1.068 137 E HN 0.866 nan 8.360 nan 0.000 0.328 138 N N -1.608 117.140 118.700 0.079 0.000 2.708 138 N HA -0.297 4.443 4.740 0.000 0.000 0.251 138 N C 0.432 175.990 175.510 0.079 0.000 1.123 138 N CA 1.265 54.354 53.050 0.065 0.000 0.739 138 N CB -1.511 36.997 38.487 0.035 0.000 1.113 138 N HN 0.586 nan 8.380 nan 0.000 0.561 139 Y N 0.674 120.981 120.300 0.011 0.000 2.165 139 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 139 Y C 2.067 177.976 175.900 0.014 0.000 1.155 139 Y CA 2.410 60.517 58.100 0.012 0.000 1.164 139 Y CB -0.050 38.417 38.460 0.012 0.000 0.978 139 Y HN 0.266 nan 8.280 nan 0.000 0.513 140 R N 0.088 120.625 120.500 0.062 0.000 2.080 140 R HA -0.215 4.125 4.340 0.000 0.000 0.236 140 R C 2.259 178.485 176.300 -0.122 0.000 1.137 140 R CA 1.779 57.861 56.100 -0.029 0.000 0.943 140 R CB -0.775 29.557 30.300 0.053 0.000 0.846 140 R HN 0.456 nan 8.270 nan 0.000 0.431 141 E N 1.405 121.564 120.200 -0.067 0.000 2.065 141 E HA -0.256 4.094 4.350 0.000 0.000 0.201 141 E C 2.238 178.768 176.600 -0.117 0.000 1.016 141 E CA 1.918 58.278 56.400 -0.066 0.000 0.818 141 E CB 0.005 29.687 29.700 -0.031 0.000 0.749 141 E HN 0.360 nan 8.360 nan 0.000 0.453 142 R N -0.190 120.216 120.500 -0.156 0.000 2.153 142 R HA -0.018 4.322 4.340 0.000 0.000 0.218 142 R C 2.291 178.447 176.300 -0.241 0.000 1.072 142 R CA 0.399 56.407 56.100 -0.154 0.000 0.990 142 R CB -0.273 29.974 30.300 -0.088 0.000 0.889 142 R HN -0.022 nan 8.270 nan 0.000 0.452 143 R N 2.241 122.463 120.500 -0.464 0.000 2.082 143 R HA -0.134 4.206 4.340 0.000 0.000 0.234 143 R C 2.049 178.225 176.300 -0.207 0.000 1.136 143 R CA 2.196 58.016 56.100 -0.466 0.000 0.935 143 R CB -0.631 29.205 30.300 -0.773 0.000 0.842 143 R HN 0.331 nan 8.270 nan 0.000 0.430 144 K N 0.729 121.038 120.400 -0.153 0.000 2.077 144 K HA -0.232 4.088 4.320 0.000 0.000 0.213 144 K C 2.018 178.585 176.600 -0.055 0.000 1.051 144 K CA 2.304 58.549 56.287 -0.071 0.000 0.929 144 K CB -0.265 32.210 32.500 -0.041 0.000 0.715 144 K HN 0.286 nan 8.250 nan 0.000 0.451 145 E N -0.759 119.403 120.200 -0.063 0.000 2.085 145 E HA -0.206 4.145 4.350 0.000 0.000 0.194 145 E C 1.882 178.458 176.600 -0.040 0.000 0.994 145 E CA 1.913 58.287 56.400 -0.044 0.000 0.801 145 E CB -0.073 29.600 29.700 -0.044 0.000 0.743 145 E HN 0.670 nan 8.360 nan 0.000 0.453 146 T N -1.197 113.324 114.554 -0.056 0.000 2.896 146 T HA -0.053 4.297 4.350 0.000 0.000 0.263 146 T C 2.033 176.718 174.700 -0.026 0.000 1.050 146 T CA 0.628 62.704 62.100 -0.040 0.000 1.140 146 T CB -0.336 68.507 68.868 -0.042 0.000 0.877 146 T HN 0.094 nan 8.240 nan 0.000 0.457 147 L N 0.656 121.861 121.223 -0.030 0.000 2.017 147 L HA -0.041 4.300 4.340 0.000 0.000 0.208 147 L C 3.049 179.913 176.870 -0.010 0.000 1.073 147 L CA 1.874 56.706 54.840 -0.015 0.000 0.745 147 L CB -0.627 41.425 42.059 -0.012 0.000 0.894 147 L HN 0.323 nan 8.230 nan 0.000 0.432 148 E N -0.590 119.604 120.200 -0.011 0.000 2.160 148 E HA -0.200 4.151 4.350 0.000 0.000 0.195 148 E C 2.094 178.693 176.600 -0.001 0.000 0.991 148 E CA 1.699 58.097 56.400 -0.003 0.000 0.810 148 E CB -0.067 29.632 29.700 -0.002 0.000 0.742 148 E HN 0.430 nan 8.360 nan 0.000 0.466 149 T N 1.302 115.852 114.554 -0.007 0.000 2.812 149 T HA -0.077 4.273 4.350 0.000 0.000 0.264 149 T C 1.782 176.481 174.700 -0.002 0.000 1.042 149 T CA 0.395 62.490 62.100 -0.007 0.000 1.140 149 T CB -0.118 68.741 68.868 -0.014 0.000 0.870 149 T HN 0.131 nan 8.240 nan 0.000 0.445 150 L N 0.827 122.049 121.223 -0.001 0.000 2.013 150 L HA -0.210 4.130 4.340 0.000 0.000 0.212 150 L C 2.848 179.726 176.870 0.013 0.000 1.073 150 L CA 1.916 56.760 54.840 0.006 0.000 0.753 150 L CB -0.837 41.224 42.059 0.004 0.000 0.890 150 L HN 0.288 nan 8.230 nan 0.000 0.432 151 A N 0.086 122.911 122.820 0.008 0.000 1.859 151 A HA -0.322 3.998 4.320 0.000 0.000 0.217 151 A C 2.225 179.829 177.584 0.033 0.000 1.198 151 A CA 2.444 54.489 52.037 0.014 0.000 0.629 151 A CB -0.582 18.424 19.000 0.009 0.000 0.830 151 A HN 0.363 nan 8.150 nan 0.000 0.446 152 K N -0.223 120.196 120.400 0.031 0.000 2.057 152 K HA -0.112 4.208 4.320 0.000 0.000 0.207 152 K C 1.860 178.498 176.600 0.063 0.000 1.049 152 K CA 1.855 58.170 56.287 0.046 0.000 0.931 152 K CB -0.323 32.195 32.500 0.030 0.000 0.714 152 K HN 0.698 nan 8.250 nan 0.000 0.440 153 N N 0.154 118.878 118.700 0.040 0.000 2.106 153 N HA -0.115 4.625 4.740 0.000 0.000 0.188 153 N C 1.775 177.350 175.510 0.109 0.000 1.029 153 N CA 1.244 54.321 53.050 0.046 0.000 0.848 153 N CB -0.161 38.332 38.487 0.009 0.000 1.007 153 N HN 0.216 nan 8.380 nan 0.000 0.423 154 I N -0.607 120.008 120.570 0.076 0.000 3.001 154 I HA 0.119 4.289 4.170 0.000 0.000 0.268 154 I C 1.911 178.079 176.117 0.086 0.000 1.267 154 I CA 0.406 61.754 61.300 0.080 0.000 1.472 154 I CB -0.107 37.923 38.000 0.049 0.000 1.089 154 I HN -0.029 nan 8.210 nan 0.000 0.468 155 A N 1.048 123.923 122.820 0.092 0.000 1.845 155 A HA -0.247 4.073 4.320 0.000 0.000 0.215 155 A C 2.311 179.952 177.584 0.095 0.000 1.195 155 A CA 1.991 54.082 52.037 0.089 0.000 0.616 155 A CB -1.579 17.478 19.000 0.096 0.000 0.832 155 A HN 0.659 nan 8.150 nan 0.000 0.443 156 Y N 0.731 121.033 120.300 0.003 0.000 2.038 156 Y HA -0.390 4.160 4.550 0.000 0.000 0.266 156 Y C 2.412 178.302 175.900 -0.017 0.000 1.220 156 Y CA 2.760 60.851 58.100 -0.014 0.000 1.107 156 Y CB -0.289 38.164 38.460 -0.012 0.000 0.932 156 Y HN 0.298 nan 8.280 nan 0.000 0.500 157 K N -0.665 119.808 120.400 0.122 0.000 2.009 157 K HA -0.212 4.108 4.320 0.000 0.000 0.210 157 K C 1.950 178.510 176.600 -0.066 0.000 1.049 157 K CA 2.069 58.370 56.287 0.022 0.000 0.929 157 K CB -0.609 31.943 32.500 0.086 0.000 0.714 157 K HN 0.261 nan 8.250 nan 0.000 0.440 158 V N 1.406 121.304 119.914 -0.026 0.000 2.233 158 V HA -0.313 3.807 4.120 0.000 0.000 0.247 158 V C 2.254 178.303 176.094 -0.076 0.000 1.050 158 V CA 1.972 64.254 62.300 -0.030 0.000 1.010 158 V CB -0.466 31.360 31.823 0.005 0.000 0.637 158 V HN 0.347 nan 8.190 nan 0.000 0.444 159 K N -0.561 119.780 120.400 -0.098 0.000 2.107 159 K HA -0.276 4.044 4.320 0.000 0.000 0.211 159 K C 2.391 178.850 176.600 -0.234 0.000 1.049 159 K CA 2.121 58.309 56.287 -0.165 0.000 0.927 159 K CB -0.190 32.183 32.500 -0.212 0.000 0.714 159 K HN 0.290 nan 8.250 nan 0.000 0.452 160 R N -0.909 119.405 120.500 -0.309 0.000 2.066 160 R HA -0.035 4.305 4.340 0.000 0.000 0.224 160 R C 1.998 178.195 176.300 -0.171 0.000 1.122 160 R CA 1.718 57.629 56.100 -0.316 0.000 0.974 160 R CB -0.004 29.989 30.300 -0.511 0.000 0.871 160 R HN 0.385 nan 8.270 nan 0.000 0.435 161 T N -1.222 113.259 114.554 -0.122 0.000 3.113 161 T HA 0.108 4.458 4.350 0.000 0.000 0.256 161 T C 0.489 175.158 174.700 -0.052 0.000 1.131 161 T CA 0.085 62.144 62.100 -0.068 0.000 1.074 161 T CB 0.269 69.112 68.868 -0.042 0.000 0.944 161 T HN 0.081 nan 8.240 nan 0.000 0.516 162 K N -0.434 119.932 120.400 -0.057 0.000 3.472 162 K HA -0.135 4.185 4.320 0.000 0.000 0.315 162 K C 0.138 176.727 176.600 -0.018 0.000 1.320 162 K CA 0.795 57.060 56.287 -0.036 0.000 0.962 162 K CB -1.486 30.995 32.500 -0.032 0.000 1.251 162 K HN 0.463 nan 8.250 nan 0.000 0.443 163 R N 0.786 121.276 120.500 -0.016 0.000 2.637 163 R HA 0.373 4.713 4.340 0.000 0.000 0.291 163 R C -0.628 175.674 176.300 0.002 0.000 0.963 163 R CA -0.382 55.715 56.100 -0.006 0.000 0.901 163 R CB 1.931 32.227 30.300 -0.007 0.000 1.160 163 R HN 0.041 nan 8.270 nan 0.000 0.457 164 S N 1.393 117.099 115.700 0.010 0.000 2.565 164 S HA 0.359 4.829 4.470 0.000 0.000 0.274 164 S C -0.582 174.030 174.600 0.020 0.000 1.309 164 S CA -0.403 57.809 58.200 0.020 0.000 1.043 164 S CB 0.746 63.962 63.200 0.027 0.000 0.939 164 S HN 0.291 nan 8.310 nan 0.000 0.504 165 V N 4.262 124.192 119.914 0.026 0.000 2.448 165 V HA 0.440 4.561 4.120 0.000 0.000 0.295 165 V C -0.268 175.846 176.094 0.033 0.000 1.025 165 V CA -0.689 61.625 62.300 0.023 0.000 0.859 165 V CB 1.938 33.774 31.823 0.021 0.000 0.988 165 V HN 0.873 nan 8.190 nan 0.000 0.431 166 S N 5.443 121.153 115.700 0.016 0.000 2.442 166 S HA 0.640 5.110 4.470 0.000 0.000 0.297 166 S C -0.225 174.359 174.600 -0.027 0.000 1.131 166 S CA -0.519 57.691 58.200 0.017 0.000 1.092 166 S CB 1.196 64.349 63.200 -0.078 0.000 0.998 166 S HN 0.417 nan 8.310 nan 0.000 0.478 167 L N 3.048 124.282 121.223 0.018 0.000 2.475 167 L HA 0.264 4.604 4.340 0.000 0.000 0.250 167 L C 1.281 178.135 176.870 -0.027 0.000 1.224 167 L CA -0.007 54.837 54.840 0.007 0.000 0.821 167 L CB 0.050 42.129 42.059 0.032 0.000 1.141 167 L HN 0.656 nan 8.230 nan 0.000 0.494 168 E N 0.411 120.611 120.200 -0.000 0.000 2.409 168 E HA 0.203 4.553 4.350 0.000 0.000 0.257 168 E C -2.414 174.232 176.600 0.076 0.000 1.150 168 E CA -1.420 54.987 56.400 0.012 0.000 0.942 168 E CB -0.490 29.228 29.700 0.031 0.000 0.979 168 E HN 0.301 nan 8.360 nan 0.000 0.447 172 P HA -0.123 nan 4.420 nan 0.000 0.215 172 P C 0.683 177.887 177.300 -0.161 0.000 1.153 172 P CA 1.483 64.483 63.100 -0.167 0.000 0.853 172 P CB -0.130 31.347 31.700 -0.372 0.000 0.788 173 Y N 0.346 120.668 120.300 0.036 0.000 2.151 173 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 173 Y C 2.421 178.346 175.900 0.041 0.000 1.166 173 Y CA 1.447 59.571 58.100 0.040 0.000 1.163 173 Y CB -1.214 37.271 38.460 0.042 0.000 0.974 173 Y HN 0.098 nan 8.280 nan 0.000 0.511 174 E N -0.252 120.062 120.200 0.190 0.000 2.046 174 E HA -0.155 4.196 4.350 0.000 0.000 0.190 174 E C 2.305 178.939 176.600 0.057 0.000 0.982 174 E CA 0.497 56.965 56.400 0.112 0.000 0.800 174 E CB -0.216 29.545 29.700 0.102 0.000 0.756 174 E HN 0.369 nan 8.360 nan 0.000 0.449 175 R N 0.761 121.285 120.500 0.040 0.000 2.140 175 R HA -0.244 4.096 4.340 0.000 0.000 0.250 175 R C 2.444 178.762 176.300 0.031 0.000 1.150 175 R CA 1.898 57.995 56.100 -0.005 0.000 0.966 175 R CB -0.242 30.079 30.300 0.035 0.000 0.869 175 R HN 0.008 nan 8.270 nan 0.000 0.445 176 R N 0.833 121.391 120.500 0.097 0.000 2.081 176 R HA -0.089 4.251 4.340 0.000 0.000 0.235 176 R C 2.066 178.423 176.300 0.095 0.000 1.131 176 R CA 1.406 57.588 56.100 0.137 0.000 0.960 176 R CB -0.351 30.000 30.300 0.086 0.000 0.856 176 R HN 0.191 nan 8.270 nan 0.000 0.436 177 I N 0.330 120.938 120.570 0.063 0.000 2.194 177 I HA -0.322 3.848 4.170 0.000 0.000 0.246 177 I C 2.120 178.248 176.117 0.018 0.000 1.093 177 I CA 1.420 62.745 61.300 0.042 0.000 1.355 177 I CB -0.210 37.811 38.000 0.034 0.000 1.046 177 I HN 0.242 nan 8.210 nan 0.000 0.413 178 I N -0.309 120.245 120.570 -0.027 0.000 2.090 178 I HA -0.342 3.829 4.170 0.000 0.000 0.236 178 I C 2.612 178.698 176.117 -0.052 0.000 1.064 178 I CA 1.436 62.693 61.300 -0.073 0.000 1.324 178 I CB -0.623 37.287 38.000 -0.150 0.000 1.044 178 I HN 0.237 nan 8.210 nan 0.000 0.399 179 H N 0.453 119.536 119.070 0.022 0.000 2.362 179 H HA -0.236 4.320 4.556 0.000 0.000 0.294 179 H C 2.204 177.542 175.328 0.016 0.000 1.113 179 H CA 1.881 57.938 56.048 0.016 0.000 1.253 179 H CB -0.492 29.273 29.762 0.006 0.000 1.363 179 H HN 0.451 nan 8.280 nan 0.000 0.494 180 A N 0.652 123.556 122.820 0.139 0.000 1.970 180 A HA 0.122 4.443 4.320 0.000 0.000 0.216 180 A C 2.649 180.269 177.584 0.061 0.000 1.170 180 A CA 1.116 53.206 52.037 0.088 0.000 0.645 180 A CB -0.525 18.517 19.000 0.070 0.000 0.816 180 A HN 0.417 nan 8.150 nan 0.000 0.447 181 A N -1.218 121.631 122.820 0.048 0.000 2.070 181 A HA 0.083 4.403 4.320 0.000 0.000 0.220 181 A C 1.529 179.137 177.584 0.041 0.000 1.159 181 A CA 1.417 53.475 52.037 0.035 0.000 0.656 181 A CB -0.212 18.802 19.000 0.022 0.000 0.800 181 A HN 0.388 nan 8.150 nan 0.000 0.453 182 L N -1.389 119.865 121.223 0.052 0.000 2.906 182 L HA 0.224 4.564 4.340 0.000 0.000 0.255 182 L C 1.718 178.623 176.870 0.058 0.000 1.166 182 L CA 0.495 55.369 54.840 0.057 0.000 0.977 182 L CB -0.304 41.792 42.059 0.061 0.000 1.313 182 L HN 0.465 nan 8.230 nan 0.000 0.549 183 Q N 0.687 120.521 119.800 0.056 0.000 2.182 183 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 183 Q C 0.423 176.440 176.000 0.029 0.000 1.000 183 Q CA 2.167 57.997 55.803 0.045 0.000 0.889 183 Q CB 0.190 28.950 28.738 0.036 0.000 0.932 183 Q HN 0.494 nan 8.270 nan 0.000 0.415 184 N N 0.424 119.140 118.700 0.026 0.000 2.351 184 N HA 0.039 4.779 4.740 0.000 0.000 0.254 184 N C -1.165 174.351 175.510 0.009 0.000 1.241 184 N CA -0.012 53.044 53.050 0.011 0.000 0.883 184 N CB 0.469 38.961 38.487 0.007 0.000 1.202 184 N HN 0.243 nan 8.380 nan 0.000 0.512 185 D N 1.438 121.854 120.400 0.026 0.000 2.425 185 D HA 0.010 4.650 4.640 0.000 0.000 0.247 185 D C 0.752 177.047 176.300 -0.009 0.000 1.147 185 D CA 0.073 54.097 54.000 0.040 0.000 0.879 185 D CB 1.201 42.047 40.800 0.077 0.000 1.179 185 D HN -0.178 nan 8.370 nan 0.000 0.456 186 K N 3.299 123.653 120.400 -0.077 0.000 2.365 186 K HA -0.117 4.203 4.320 0.000 0.000 0.199 186 K C 0.843 177.197 176.600 -0.411 0.000 1.045 186 K CA 0.906 57.009 56.287 -0.307 0.000 0.962 186 K CB -0.029 32.155 32.500 -0.527 0.000 0.759 186 K HN 0.591 nan 8.250 nan 0.000 0.469 187 Y N -1.214 119.093 120.300 0.011 0.000 2.430 187 Y HA 0.215 4.765 4.550 0.000 0.000 0.254 187 Y C 0.638 176.542 175.900 0.007 0.000 1.088 187 Y CA -0.371 57.732 58.100 0.006 0.000 1.267 187 Y CB 1.093 39.553 38.460 -0.000 0.000 1.204 187 Y HN -0.330 nan 8.280 nan 0.000 0.515 188 V N 0.591 120.588 119.914 0.139 0.000 3.040 188 V HA 0.748 4.868 4.120 0.000 0.000 0.312 188 V C -0.941 175.194 176.094 0.069 0.000 1.115 188 V CA -1.000 61.360 62.300 0.100 0.000 0.998 188 V CB 2.491 34.376 31.823 0.103 0.000 1.042 188 V HN -0.128 nan 8.190 nan 0.000 0.433 189 V N 1.075 121.027 119.914 0.063 0.000 3.130 189 V HA 1.001 5.121 4.120 0.000 0.000 0.310 189 V C -0.532 175.610 176.094 0.080 0.000 1.158 189 V CA -0.284 62.053 62.300 0.062 0.000 1.029 189 V CB 1.981 33.832 31.823 0.047 0.000 1.057 189 V HN 1.051 nan 8.190 nan 0.000 0.436 190 T N -0.184 114.437 114.554 0.111 0.000 2.906 190 T HA 0.907 5.257 4.350 0.000 0.000 0.295 190 T C -0.710 174.121 174.700 0.219 0.000 1.075 190 T CA -0.728 61.473 62.100 0.167 0.000 1.005 190 T CB 2.206 71.199 68.868 0.208 0.000 1.136 190 T HN 1.571 nan 8.240 nan 0.000 0.498 191 R N 0.729 121.397 120.500 0.280 0.000 2.858 191 R HA 0.444 4.784 4.340 0.000 0.000 0.252 191 R C -1.872 174.551 176.300 0.204 0.000 1.063 191 R CA -0.448 55.778 56.100 0.210 0.000 0.955 191 R CB 1.144 31.490 30.300 0.077 0.000 1.259 191 R HN 1.069 nan 8.270 nan 0.000 0.477 192 S N 2.300 118.099 115.700 0.166 0.000 2.537 192 S HA 0.642 5.112 4.470 0.000 0.000 0.301 192 S C -0.838 173.731 174.600 -0.052 0.000 1.092 192 S CA -0.551 57.702 58.200 0.088 0.000 1.048 192 S CB 2.099 65.424 63.200 0.207 0.000 1.053 192 S HN 0.637 nan 8.310 nan 0.000 0.501 193 D N -0.178 120.090 120.400 -0.221 0.000 2.610 193 D HA 0.689 5.329 4.640 0.000 0.000 0.271 193 D C -0.067 175.991 176.300 -0.404 0.000 1.174 193 D CA 0.800 54.640 54.000 -0.267 0.000 0.949 193 D CB 1.678 42.340 40.800 -0.231 0.000 1.430 193 D HN 1.337 nan 8.370 nan 0.000 0.467 194 G N 1.166 109.844 108.800 -0.202 0.000 2.721 194 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 194 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 194 G C -0.613 174.284 174.900 -0.005 0.000 1.236 194 G CA -0.662 44.399 45.100 -0.065 0.000 0.786 194 G HN 0.354 nan 8.290 nan 0.000 0.616 195 E N 0.594 120.830 120.200 0.060 0.000 2.349 195 E HA 0.494 4.845 4.350 0.000 0.000 0.265 195 E C 0.723 177.348 176.600 0.042 0.000 1.064 195 E CA -0.623 55.805 56.400 0.046 0.000 0.886 195 E CB 1.229 30.967 29.700 0.065 0.000 1.036 195 E HN 0.637 nan 8.360 nan 0.000 0.413 196 E N 2.147 122.336 120.200 -0.018 0.000 2.390 196 E HA 0.094 4.444 4.350 0.000 0.000 0.261 196 E C -1.611 174.880 176.600 -0.181 0.000 1.076 196 E CA -1.160 55.189 56.400 -0.085 0.000 0.905 196 E CB 0.588 30.244 29.700 -0.074 0.000 0.984 196 E HN 0.198 nan 8.360 nan 0.000 0.427 197 P HA 0.084 nan 4.420 nan 0.000 0.261 197 P C -0.536 176.481 177.300 -0.471 0.000 1.352 197 P CA 0.221 63.074 63.100 -0.412 0.000 0.891 197 P CB 0.150 31.570 31.700 -0.466 0.000 1.383 198 F N 0.446 120.433 119.950 0.063 0.000 2.777 198 F HA 0.312 4.839 4.527 0.000 0.000 0.291 198 F C 1.288 177.190 175.800 0.170 0.000 1.187 198 F CA -0.702 57.360 58.000 0.104 0.000 1.406 198 F CB -0.329 38.726 39.000 0.092 0.000 0.982 198 F HN -0.179 nan 8.300 nan 0.000 0.509 199 R N 1.417 122.016 120.500 0.166 0.000 2.265 199 R HA 0.351 4.692 4.340 0.000 0.000 0.314 199 R C -0.632 175.732 176.300 0.106 0.000 1.053 199 R CA -0.286 55.853 56.100 0.066 0.000 0.931 199 R CB 0.248 30.544 30.300 -0.006 0.000 1.024 199 R HN 0.419 nan 8.270 nan 0.000 0.457 200 H N 0.350 119.457 119.070 0.062 0.000 2.834 200 H HA 0.489 5.046 4.556 0.000 0.000 0.369 200 H C -0.875 174.473 175.328 0.034 0.000 1.174 200 H CA -1.215 54.859 56.048 0.044 0.000 1.165 200 H CB 1.057 30.848 29.762 0.049 0.000 1.820 200 H HN 0.168 nan 8.280 nan 0.000 0.558 201 V N 1.834 121.813 119.914 0.108 0.000 2.607 201 V HA 0.185 4.305 4.120 0.000 0.000 0.289 201 V C 0.164 176.334 176.094 0.127 0.000 1.053 201 V CA -0.318 62.000 62.300 0.029 0.000 0.996 201 V CB 0.799 32.523 31.823 -0.166 0.000 0.995 201 V HN 0.563 nan 8.190 nan 0.000 0.476 202 I N 5.156 125.796 120.570 0.117 0.000 2.404 202 I HA 0.478 4.648 4.170 0.000 0.000 0.293 202 I C -0.472 175.693 176.117 0.080 0.000 0.992 202 I CA -0.273 61.100 61.300 0.122 0.000 1.149 202 I CB 1.798 39.873 38.000 0.125 0.000 1.315 202 I HN 0.410 nan 8.210 nan 0.000 0.446 203 I N 5.594 126.202 120.570 0.063 0.000 2.354 203 I HA 0.439 4.609 4.170 0.000 0.000 0.292 203 I C -0.211 175.936 176.117 0.050 0.000 0.989 203 I CA 0.061 61.394 61.300 0.054 0.000 1.188 203 I CB 1.582 39.608 38.000 0.043 0.000 1.342 203 I HN 0.646 nan 8.210 nan 0.000 0.457 204 S N 6.293 122.024 115.700 0.051 0.000 2.607 204 S HA 0.636 5.106 4.470 0.000 0.000 0.273 204 S C -0.681 173.947 174.600 0.047 0.000 1.148 204 S CA -1.162 57.064 58.200 0.043 0.000 0.833 204 S CB 1.504 64.729 63.200 0.042 0.000 1.130 204 S HN 0.529 nan 8.310 nan 0.000 0.470 205 L N -0.145 121.104 121.223 0.042 0.000 2.397 205 L HA 0.540 4.880 4.340 0.000 0.000 0.271 205 L C 0.266 177.166 176.870 0.051 0.000 1.148 205 L CA -0.783 54.090 54.840 0.055 0.000 0.825 205 L CB 0.053 42.145 42.059 0.056 0.000 1.117 205 L HN 0.860 nan 8.230 nan 0.000 0.456 206 K N 2.219 122.654 120.400 0.058 0.000 2.319 206 K HA 0.233 4.554 4.320 0.000 0.000 0.265 206 K C 0.017 176.636 176.600 0.031 0.000 1.000 206 K CA -0.177 56.132 56.287 0.037 0.000 0.943 206 K CB 0.840 33.355 32.500 0.024 0.000 0.950 206 K HN 0.738 nan 8.250 nan 0.000 0.485 207 R N 1.689 122.200 120.500 0.017 0.000 3.310 207 R HA 0.274 4.614 4.340 0.000 0.000 0.214 207 R C -0.292 176.013 176.300 0.007 0.000 1.680 207 R CA -0.936 55.173 56.100 0.015 0.000 0.927 207 R CB 0.024 30.332 30.300 0.013 0.000 2.186 207 R HN 0.847 nan 8.270 nan 0.000 0.538 208 E N 0.000 120.203 120.200 0.005 0.000 2.725 208 E HA 0.000 4.350 4.350 0.000 0.000 0.291 208 E CA 0.000 56.400 56.400 0.001 0.000 0.976 208 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440