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 3d5b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 0.000 176.183 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.328 55.300 0.048 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 K N 0.981 121.259 120.400 -0.203 0.000 2.436 2 K HA 0.666 4.986 4.320 0.000 0.000 0.275 2 K C 0.474 176.726 176.600 -0.579 0.000 0.999 2 K CA 0.340 56.334 56.287 -0.489 0.000 0.980 2 K CB 0.610 33.022 32.500 -0.146 0.000 0.919 2 K HN 0.737 nan 8.250 nan 0.000 0.484 3 G N 2.128 110.383 108.800 -0.908 0.000 2.659 3 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 3 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 3 G C -1.888 172.883 174.900 -0.215 0.000 1.379 3 G CA -0.474 44.361 45.100 -0.442 0.000 1.254 3 G HN 0.468 nan 8.290 nan 0.000 0.590 4 I N 1.752 122.321 120.570 -0.002 0.000 2.752 4 I HA 0.650 4.820 4.170 0.000 0.000 0.295 4 I C -0.937 175.277 176.117 0.162 0.000 1.219 4 I CA -1.058 60.285 61.300 0.072 0.000 1.030 4 I CB 1.777 39.789 38.000 0.020 0.000 1.259 4 I HN 0.470 nan 8.210 nan 0.000 0.423 5 L N 6.073 127.432 121.223 0.226 0.000 2.479 5 L HA 0.959 5.299 4.340 0.000 0.000 0.249 5 L C 0.728 177.900 176.870 0.502 0.000 1.178 5 L CA -0.250 54.793 54.840 0.339 0.000 0.811 5 L CB 0.673 43.024 42.059 0.486 0.000 1.187 5 L HN 0.901 nan 8.230 nan 0.000 0.480 6 G N -0.556 108.480 108.800 0.394 0.000 2.322 6 G HA2 0.468 4.428 3.960 0.000 0.000 0.295 6 G HA3 0.468 4.428 3.960 0.000 0.000 0.295 6 G C -1.721 173.194 174.900 0.024 0.000 1.369 6 G CA -0.162 45.153 45.100 0.358 0.000 0.821 6 G HN 0.650 nan 8.290 nan 0.000 0.536 7 V N -2.335 117.611 119.914 0.054 0.000 2.789 7 V HA 0.817 4.937 4.120 0.000 0.000 0.311 7 V C -0.041 176.059 176.094 0.010 0.000 1.073 7 V CA -1.304 60.978 62.300 -0.030 0.000 0.921 7 V CB 1.804 33.581 31.823 -0.076 0.000 1.009 7 V HN 0.980 nan 8.190 nan 0.000 0.426 8 K N 2.244 122.636 120.400 -0.013 0.000 2.412 8 K HA 0.352 4.672 4.320 0.000 0.000 0.284 8 K C 0.722 177.321 176.600 -0.002 0.000 1.046 8 K CA 0.396 56.679 56.287 -0.007 0.000 0.999 8 K CB 1.436 33.924 32.500 -0.021 0.000 0.941 8 K HN 1.057 nan 8.250 nan 0.000 0.474 9 V N 1.284 121.203 119.914 0.008 0.000 3.565 9 V HA 0.438 4.558 4.120 0.000 0.000 0.260 9 V C 0.549 176.644 176.094 0.003 0.000 1.231 9 V CA 0.946 63.253 62.300 0.011 0.000 1.100 9 V CB -0.297 31.540 31.823 0.023 0.000 0.807 9 V HN 0.958 nan 8.190 nan 0.000 0.454 10 G N 0.560 109.359 108.800 -0.002 0.000 2.369 10 G HA2 0.392 4.352 3.960 0.000 0.000 0.307 10 G HA3 0.392 4.352 3.960 0.000 0.000 0.307 10 G C -1.120 173.774 174.900 -0.010 0.000 1.327 10 G CA -0.437 44.659 45.100 -0.006 0.000 0.963 10 G HN 1.296 nan 8.290 nan 0.000 0.590 11 M N -0.549 119.043 119.600 -0.014 0.000 2.294 11 M HA 0.759 5.239 4.480 0.000 0.000 0.280 11 M C -0.274 176.012 176.300 -0.022 0.000 1.085 11 M CA -0.295 54.993 55.300 -0.020 0.000 0.969 11 M CB 1.906 34.491 32.600 -0.026 0.000 1.770 11 M HN 1.409 nan 8.290 nan 0.000 0.485 12 T N -0.145 114.393 114.554 -0.026 0.000 2.598 12 T HA 0.848 5.198 4.350 0.000 0.000 0.254 12 T C -0.591 174.074 174.700 -0.060 0.000 0.889 12 T CA -0.980 61.100 62.100 -0.033 0.000 1.091 12 T CB 1.525 70.383 68.868 -0.018 0.000 1.437 12 T HN 1.026 nan 8.240 nan 0.000 0.542 13 R N 0.017 120.467 120.500 -0.084 0.000 2.686 13 R HA 0.744 5.084 4.340 0.000 0.000 0.286 13 R C -0.941 175.238 176.300 -0.202 0.000 0.969 13 R CA -1.004 54.999 56.100 -0.161 0.000 0.898 13 R CB 1.136 31.302 30.300 -0.222 0.000 1.183 13 R HN 0.706 nan 8.270 nan 0.000 0.456 14 I N -1.771 118.658 120.570 -0.236 0.000 3.449 14 I HA 0.644 4.814 4.170 0.000 0.000 0.294 14 I C -0.921 174.948 176.117 -0.414 0.000 1.163 14 I CA -1.419 59.776 61.300 -0.176 0.000 1.010 14 I CB 0.777 38.753 38.000 -0.040 0.000 1.307 14 I HN 0.524 nan 8.210 nan 0.000 0.518 15 F N 0.738 120.688 119.950 0.000 0.000 2.500 15 F HA 0.612 5.139 4.527 0.000 0.000 0.349 15 F C 0.959 176.759 175.800 0.000 0.000 1.127 15 F CA -0.631 57.369 58.000 0.000 0.000 0.998 15 F CB 1.547 40.547 39.000 0.000 0.000 1.237 15 F HN 0.511 nan 8.300 nan 0.000 0.439 16 R N 2.158 122.725 120.500 0.111 0.000 2.401 16 R HA -0.175 4.165 4.340 0.000 0.000 0.198 16 R C 1.572 177.923 176.300 0.085 0.000 0.980 16 R CA 2.857 59.000 56.100 0.071 0.000 0.839 16 R CB -0.263 30.060 30.300 0.038 0.000 0.717 16 R HN 0.665 nan 8.270 nan 0.000 0.464 17 D N -3.090 117.355 120.400 0.074 0.000 2.463 17 D HA 0.072 4.712 4.640 0.000 0.000 0.237 17 D C 0.119 176.458 176.300 0.064 0.000 1.013 17 D CA 0.419 54.454 54.000 0.058 0.000 0.910 17 D CB 0.309 41.131 40.800 0.038 0.000 1.080 17 D HN 0.353 nan 8.370 nan 0.000 0.498 18 D N -0.892 119.558 120.400 0.083 0.000 2.912 18 D HA 0.102 4.742 4.640 0.000 0.000 0.297 18 D C -0.597 175.777 176.300 0.123 0.000 1.636 18 D CA -0.228 53.820 54.000 0.081 0.000 0.868 18 D CB 1.320 42.144 40.800 0.041 0.000 1.484 18 D HN 0.222 nan 8.370 nan 0.000 0.423 19 R N 0.310 120.902 120.500 0.154 0.000 2.795 19 R HA 0.810 5.150 4.340 0.000 0.000 0.275 19 R C -1.246 175.135 176.300 0.134 0.000 0.981 19 R CA -0.629 55.554 56.100 0.138 0.000 0.917 19 R CB 1.675 32.012 30.300 0.062 0.000 1.202 19 R HN -0.124 nan 8.270 nan 0.000 0.469 20 A N 2.626 125.472 122.820 0.043 0.000 2.328 20 A HA 0.572 4.892 4.320 0.000 0.000 0.284 20 A C -0.881 176.578 177.584 -0.208 0.000 1.160 20 A CA -0.553 51.324 52.037 -0.267 0.000 0.818 20 A CB 1.098 19.928 19.000 -0.283 0.000 1.087 20 A HN 0.429 nan 8.150 nan 0.000 0.504 21 V N 5.158 124.909 119.914 -0.271 0.000 2.488 21 V HA 0.302 4.422 4.120 0.000 0.000 0.293 21 V C -2.610 173.383 176.094 -0.169 0.000 1.027 21 V CA -1.431 60.771 62.300 -0.162 0.000 0.862 21 V CB 1.876 33.637 31.823 -0.103 0.000 1.008 21 V HN 0.790 nan 8.190 nan 0.000 0.428 22 P HA 0.255 nan 4.420 nan 0.000 0.267 22 P C -0.696 176.554 177.300 -0.082 0.000 1.205 22 P CA 0.216 63.252 63.100 -0.107 0.000 0.765 22 P CB 0.834 32.486 31.700 -0.081 0.000 0.828 23 V N 0.177 120.047 119.914 -0.073 0.000 3.007 23 V HA 0.755 4.875 4.120 0.000 0.000 0.311 23 V C -0.392 175.676 176.094 -0.043 0.000 1.120 23 V CA -0.688 61.579 62.300 -0.056 0.000 0.980 23 V CB 1.977 33.769 31.823 -0.052 0.000 1.033 23 V HN 0.447 nan 8.190 nan 0.000 0.429 24 T N 1.730 116.262 114.554 -0.036 0.000 2.929 24 T HA 0.698 5.048 4.350 0.000 0.000 0.284 24 T C -0.764 173.926 174.700 -0.018 0.000 1.014 24 T CA -0.338 61.745 62.100 -0.028 0.000 1.051 24 T CB 1.402 70.252 68.868 -0.029 0.000 1.028 24 T HN 0.963 nan 8.240 nan 0.000 0.485 25 V N 6.289 126.198 119.914 -0.009 0.000 2.334 25 V HA 0.470 4.590 4.120 0.000 0.000 0.281 25 V C -0.237 175.865 176.094 0.014 0.000 1.016 25 V CA -0.903 61.399 62.300 0.004 0.000 0.832 25 V CB 0.805 32.632 31.823 0.007 0.000 0.999 25 V HN 0.692 nan 8.190 nan 0.000 0.439 26 I N 4.812 125.397 120.570 0.025 0.000 2.707 26 I HA 0.535 4.705 4.170 0.000 0.000 0.309 26 I C -0.258 175.901 176.117 0.070 0.000 1.001 26 I CA -1.089 60.238 61.300 0.045 0.000 1.129 26 I CB 2.037 40.066 38.000 0.049 0.000 1.308 26 I HN 0.447 nan 8.210 nan 0.000 0.466 27 L N 3.103 124.388 121.223 0.102 0.000 2.342 27 L HA 0.594 4.934 4.340 0.000 0.000 0.276 27 L C -0.182 176.801 176.870 0.189 0.000 0.997 27 L CA -0.455 54.460 54.840 0.125 0.000 0.838 27 L CB 1.461 43.595 42.059 0.124 0.000 1.224 27 L HN 0.790 nan 8.230 nan 0.000 0.416 28 A N 4.361 127.259 122.820 0.130 0.000 3.173 28 A HA 0.565 4.885 4.320 0.000 0.000 0.304 28 A C 0.637 178.203 177.584 -0.030 0.000 1.318 28 A CA -0.171 51.932 52.037 0.110 0.000 1.069 28 A CB -0.118 18.955 19.000 0.121 0.000 1.147 28 A HN 0.754 nan 8.150 nan 0.000 0.547 29 G N 1.311 110.028 108.800 -0.138 0.000 2.732 29 G HA2 0.392 4.352 3.960 0.000 0.000 0.244 29 G HA3 0.392 4.352 3.960 0.000 0.000 0.244 29 G C -2.579 172.127 174.900 -0.322 0.000 1.226 29 G CA -0.903 44.049 45.100 -0.246 0.000 0.860 29 G HN 0.389 nan 8.290 nan 0.000 0.583 30 P HA 0.153 nan 4.420 nan 0.000 0.264 30 P C -0.475 176.687 177.300 -0.229 0.000 1.193 30 P CA -0.005 62.991 63.100 -0.174 0.000 0.763 30 P CB 0.528 32.159 31.700 -0.114 0.000 0.810 31 C N 7.134 126.349 119.300 -0.142 0.000 2.301 31 C HA 0.321 4.781 4.460 0.000 0.000 0.313 31 C C -2.187 172.803 174.990 0.000 0.000 1.121 31 C CA -1.713 57.256 59.018 -0.081 0.000 1.507 31 C CB 0.336 28.068 27.740 -0.013 0.000 1.975 31 C HN 0.494 nan 8.230 nan 0.000 0.425 32 P HA 0.022 nan 4.420 nan 0.000 0.267 32 P C 0.189 177.528 177.300 0.064 0.000 1.205 32 P CA 0.282 63.407 63.100 0.042 0.000 0.765 32 P CB 0.520 32.262 31.700 0.069 0.000 0.828 33 V N 5.067 125.006 119.914 0.042 0.000 2.763 33 V HA -0.036 4.084 4.120 0.000 0.000 0.306 33 V C 0.877 177.004 176.094 0.054 0.000 1.059 33 V CA 0.811 63.135 62.300 0.038 0.000 1.138 33 V CB 0.640 32.462 31.823 -0.001 0.000 0.940 33 V HN 0.375 nan 8.190 nan 0.000 0.489 34 V N 4.722 124.673 119.914 0.062 0.000 3.250 34 V HA 0.309 4.429 4.120 0.000 0.000 0.240 34 V C 0.461 176.585 176.094 0.050 0.000 1.275 34 V CA 0.696 63.042 62.300 0.077 0.000 1.206 34 V CB 0.247 32.133 31.823 0.104 0.000 0.976 34 V HN 0.915 nan 8.190 nan 0.000 0.467 35 Q N 0.946 120.773 119.800 0.045 0.000 2.795 35 Q HA 0.306 4.646 4.340 0.000 0.000 0.220 35 Q C -0.969 175.024 176.000 -0.012 0.000 0.795 35 Q CA -0.322 55.487 55.803 0.011 0.000 0.875 35 Q CB 1.147 29.924 28.738 0.065 0.000 1.467 35 Q HN 0.407 nan 8.270 nan 0.000 0.449 36 R N 3.159 123.633 120.500 -0.043 0.000 2.609 36 R HA 0.211 4.551 4.340 0.000 0.000 0.271 36 R C -0.399 175.846 176.300 -0.090 0.000 1.403 36 R CA -0.069 55.992 56.100 -0.066 0.000 1.138 36 R CB 0.135 30.388 30.300 -0.079 0.000 1.142 36 R HN 0.246 nan 8.270 nan 0.000 0.559 37 R N 1.767 122.196 120.500 -0.118 0.000 2.288 37 R HA 0.031 4.371 4.340 0.000 0.000 0.330 37 R C 0.596 176.757 176.300 -0.231 0.000 1.069 37 R CA 0.048 56.029 56.100 -0.198 0.000 0.941 37 R CB 0.399 30.512 30.300 -0.311 0.000 0.998 37 R HN 0.466 nan 8.270 nan 0.000 0.452 38 T N -0.109 114.344 114.554 -0.168 0.000 2.874 38 T HA 0.229 4.579 4.350 0.000 0.000 0.281 38 T C -1.463 173.149 174.700 -0.146 0.000 0.994 38 T CA -1.864 60.155 62.100 -0.134 0.000 1.015 38 T CB 1.398 70.215 68.868 -0.086 0.000 1.028 38 T HN 0.277 nan 8.240 nan 0.000 0.523 39 P HA -0.102 nan 4.420 nan 0.000 0.221 39 P C 0.936 178.210 177.300 -0.043 0.000 1.145 39 P CA 1.110 64.177 63.100 -0.055 0.000 0.795 39 P CB 0.143 31.834 31.700 -0.015 0.000 0.775 40 E N 0.873 121.045 120.200 -0.047 0.000 2.046 40 E HA -0.118 4.232 4.350 0.000 0.000 0.190 40 E C 1.939 178.514 176.600 -0.041 0.000 0.982 40 E CA 1.030 57.409 56.400 -0.035 0.000 0.800 40 E CB -0.370 29.310 29.700 -0.034 0.000 0.756 40 E HN 0.345 nan 8.360 nan 0.000 0.449 41 K N 0.279 120.641 120.400 -0.063 0.000 2.296 41 K HA -0.024 4.296 4.320 0.000 0.000 0.200 41 K C 0.400 176.960 176.600 -0.067 0.000 1.048 41 K CA 1.208 57.457 56.287 -0.063 0.000 0.966 41 K CB 0.227 32.680 32.500 -0.078 0.000 0.754 41 K HN 0.075 nan 8.250 nan 0.000 0.466 42 D N -2.424 117.918 120.400 -0.095 0.000 2.874 42 D HA 0.180 4.820 4.640 0.000 0.000 0.165 42 D C 0.919 177.214 176.300 -0.009 0.000 1.410 42 D CA 0.356 54.312 54.000 -0.074 0.000 1.561 42 D CB 0.382 41.043 40.800 -0.231 0.000 1.417 42 D HN 0.081 nan 8.370 nan 0.000 0.196 43 G N -1.310 107.486 108.800 -0.007 0.000 4.476 43 G HA2 0.140 4.100 3.960 0.000 0.000 0.169 43 G HA3 0.140 4.100 3.960 0.000 0.000 0.169 43 G C -0.874 174.118 174.900 0.153 0.000 0.802 43 G CA -0.104 45.050 45.100 0.090 0.000 0.782 43 G HN 0.284 nan 8.290 nan 0.000 0.461 44 Y N 0.858 121.168 120.300 0.015 0.000 2.605 44 Y HA 0.796 5.346 4.550 0.000 0.000 0.343 44 Y C -0.090 175.823 175.900 0.022 0.000 1.036 44 Y CA -1.104 57.008 58.100 0.020 0.000 1.065 44 Y CB 0.808 39.282 38.460 0.024 0.000 1.288 44 Y HN 0.118 nan 8.280 nan 0.000 0.481 45 T N 0.175 114.779 114.554 0.083 0.000 2.837 45 T HA 0.918 5.268 4.350 0.000 0.000 0.285 45 T C -0.215 174.554 174.700 0.116 0.000 0.984 45 T CA 0.181 62.283 62.100 0.003 0.000 1.049 45 T CB 1.120 70.009 68.868 0.036 0.000 0.947 45 T HN 1.598 nan 8.240 nan 0.000 0.472 46 A N 1.712 124.552 122.820 0.033 0.000 2.483 46 A HA 0.715 5.035 4.320 0.000 0.000 0.294 46 A C -1.607 176.019 177.584 0.070 0.000 1.077 46 A CA -0.878 51.245 52.037 0.144 0.000 0.633 46 A CB 1.025 20.210 19.000 0.310 0.000 1.318 46 A HN 1.058 nan 8.150 nan 0.000 0.455 47 V N 0.827 120.820 119.914 0.132 0.000 2.733 47 V HA 0.387 4.507 4.120 0.000 0.000 0.306 47 V C -0.634 175.533 176.094 0.122 0.000 1.084 47 V CA -0.421 61.932 62.300 0.089 0.000 0.905 47 V CB 1.865 33.725 31.823 0.063 0.000 1.010 47 V HN 0.843 nan 8.190 nan 0.000 0.424 48 Q N 4.241 124.096 119.800 0.091 0.000 2.323 48 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 48 Q C -1.265 174.797 176.000 0.102 0.000 1.022 48 Q CA -0.460 55.400 55.803 0.095 0.000 0.919 48 Q CB 1.073 29.860 28.738 0.081 0.000 1.220 48 Q HN 0.387 nan 8.270 nan 0.000 0.427 49 L N 3.062 124.360 121.223 0.124 0.000 2.272 49 L HA 0.423 4.763 4.340 0.000 0.000 0.289 49 L C 0.919 177.884 176.870 0.159 0.000 1.032 49 L CA 0.139 55.062 54.840 0.137 0.000 0.810 49 L CB 0.660 42.816 42.059 0.161 0.000 1.205 49 L HN 0.648 nan 8.230 nan 0.000 0.422 50 G N 1.772 110.667 108.800 0.159 0.000 2.516 50 G HA2 0.381 4.341 3.960 0.000 0.000 0.276 50 G HA3 0.381 4.341 3.960 0.000 0.000 0.276 50 G C -0.573 174.488 174.900 0.268 0.000 1.390 50 G CA 0.246 45.475 45.100 0.215 0.000 1.050 50 G HN 0.470 nan 8.290 nan 0.000 0.519 51 F N -2.446 117.563 119.950 0.098 0.000 3.014 51 F HA 0.381 4.908 4.527 0.000 0.000 0.284 51 F C -0.633 175.198 175.800 0.052 0.000 1.290 51 F CA -0.695 57.345 58.000 0.067 0.000 1.055 51 F CB -0.373 38.660 39.000 0.056 0.000 2.103 51 F HN 0.294 nan 8.300 nan 0.000 0.261 52 L N 4.063 125.632 121.223 0.576 0.000 2.529 52 L HA 0.173 4.513 4.340 0.000 0.000 0.287 52 L C -2.147 174.806 176.870 0.139 0.000 1.241 52 L CA -1.083 53.944 54.840 0.311 0.000 0.857 52 L CB -0.879 41.340 42.059 0.268 0.000 1.113 52 L HN 0.166 nan 8.230 nan 0.000 0.504 53 P HA 0.000 nan 4.420 nan 0.000 0.278 53 P C -0.851 176.447 177.300 -0.003 0.000 1.270 53 P CA -0.217 62.886 63.100 0.005 0.000 0.800 53 P CB 0.591 32.289 31.700 -0.003 0.000 1.142 54 Q N -0.692 119.081 119.800 -0.045 0.000 2.426 54 Q HA 0.203 4.543 4.340 0.000 0.000 0.278 54 Q C -0.945 175.026 176.000 -0.049 0.000 1.007 54 Q CA -0.638 55.140 55.803 -0.042 0.000 0.850 54 Q CB 1.598 30.299 28.738 -0.062 0.000 1.427 54 Q HN 0.360 nan 8.270 nan 0.000 0.391 55 N N 3.280 121.963 118.700 -0.027 0.000 2.416 55 N HA 0.065 4.805 4.740 0.000 0.000 0.271 55 N C -1.950 173.540 175.510 -0.032 0.000 1.245 55 N CA -0.832 52.203 53.050 -0.025 0.000 0.940 55 N CB 0.343 38.824 38.487 -0.011 0.000 1.175 55 N HN 0.158 nan 8.380 nan 0.000 0.483 56 P HA -0.217 nan 4.420 nan 0.000 0.221 56 P C 1.101 178.389 177.300 -0.021 0.000 1.141 56 P CA 1.508 64.578 63.100 -0.049 0.000 0.794 56 P CB 0.305 31.977 31.700 -0.046 0.000 0.764 57 K N -0.991 119.402 120.400 -0.012 0.000 2.167 57 K HA -0.041 4.279 4.320 0.000 0.000 0.203 57 K C 2.075 178.679 176.600 0.007 0.000 1.052 57 K CA 1.083 57.370 56.287 -0.001 0.000 0.956 57 K CB -0.644 31.856 32.500 -0.001 0.000 0.735 57 K HN -0.165 nan 8.250 nan 0.000 0.451 58 R N 0.744 121.247 120.500 0.006 0.000 2.148 58 R HA 0.115 4.455 4.340 0.000 0.000 0.223 58 R C 0.611 176.929 176.300 0.030 0.000 1.088 58 R CA 0.801 56.910 56.100 0.015 0.000 0.985 58 R CB -0.018 30.290 30.300 0.013 0.000 0.880 58 R HN 0.161 nan 8.270 nan 0.000 0.451 59 V N 1.745 121.678 119.914 0.031 0.000 3.189 59 V HA 0.083 4.203 4.120 0.000 0.000 0.366 59 V C 1.204 177.342 176.094 0.075 0.000 1.313 59 V CA -0.004 62.338 62.300 0.069 0.000 1.302 59 V CB -0.200 31.665 31.823 0.070 0.000 1.260 59 V HN 0.301 nan 8.190 nan 0.000 0.484 60 N N 1.570 120.300 118.700 0.050 0.000 2.519 60 N HA -0.073 4.667 4.740 0.000 0.000 0.186 60 N C 1.117 176.662 175.510 0.058 0.000 1.062 60 N CA 0.366 53.444 53.050 0.047 0.000 0.910 60 N CB 0.081 38.586 38.487 0.031 0.000 0.958 60 N HN 0.552 nan 8.380 nan 0.000 0.445 61 R N 0.400 120.940 120.500 0.067 0.000 2.924 61 R HA -0.062 4.278 4.340 0.000 0.000 0.272 61 R C -1.368 174.979 176.300 0.077 0.000 1.012 61 R CA -0.831 55.307 56.100 0.064 0.000 1.171 61 R CB -0.160 30.178 30.300 0.063 0.000 1.086 61 R HN 0.047 nan 8.270 nan 0.000 0.489 62 P HA -0.131 nan 4.420 nan 0.000 0.226 62 P C 0.726 178.080 177.300 0.090 0.000 1.146 62 P CA 1.104 64.244 63.100 0.065 0.000 0.773 62 P CB 0.021 31.748 31.700 0.046 0.000 0.772 63 L N -0.964 120.314 121.223 0.092 0.000 2.137 63 L HA -0.257 4.083 4.340 0.000 0.000 0.213 63 L C 2.441 179.477 176.870 0.277 0.000 1.085 63 L CA 1.466 56.363 54.840 0.095 0.000 0.760 63 L CB -0.930 41.225 42.059 0.159 0.000 0.893 63 L HN -0.028 nan 8.230 nan 0.000 0.434 64 K N 0.866 121.434 120.400 0.281 0.000 2.044 64 K HA -0.166 4.154 4.320 0.000 0.000 0.210 64 K C 2.022 178.757 176.600 0.225 0.000 1.049 64 K CA 1.760 58.212 56.287 0.275 0.000 0.927 64 K CB -0.844 31.744 32.500 0.147 0.000 0.713 64 K HN 0.286 nan 8.250 nan 0.000 0.443 65 G N -0.483 108.404 108.800 0.145 0.000 2.418 65 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 65 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 65 G C 1.580 176.529 174.900 0.081 0.000 1.158 65 G CA 1.035 46.191 45.100 0.094 0.000 0.771 65 G HN 0.428 nan 8.290 nan 0.000 0.545 66 H N -0.092 118.967 119.070 -0.018 0.000 2.353 66 H HA -0.014 4.542 4.556 0.000 0.000 0.300 66 H C 2.365 177.627 175.328 -0.110 0.000 1.090 66 H CA 1.300 57.282 56.048 -0.110 0.000 1.327 66 H CB -0.197 29.430 29.762 -0.225 0.000 1.383 66 H HN 0.415 nan 8.280 nan 0.000 0.508 67 F N 0.595 120.644 119.950 0.166 0.000 2.075 67 F HA -0.169 4.358 4.527 0.000 0.000 0.297 67 F C 2.986 178.810 175.800 0.041 0.000 1.113 67 F CA 1.060 59.121 58.000 0.102 0.000 1.218 67 F CB -0.378 38.667 39.000 0.075 0.000 0.984 67 F HN 0.193 nan 8.300 nan 0.000 0.472 68 A N -0.442 122.512 122.820 0.224 0.000 2.019 68 A HA -0.198 4.122 4.320 0.000 0.000 0.219 68 A C 2.211 179.823 177.584 0.046 0.000 1.164 68 A CA 1.265 53.368 52.037 0.111 0.000 0.644 68 A CB -0.593 18.457 19.000 0.084 0.000 0.805 68 A HN 0.157 nan 8.150 nan 0.000 0.449 69 K N -0.050 120.352 120.400 0.003 0.000 2.152 69 K HA -0.094 4.226 4.320 0.000 0.000 0.206 69 K C 1.549 178.117 176.600 -0.052 0.000 1.048 69 K CA 1.510 57.756 56.287 -0.067 0.000 0.933 69 K CB -0.251 32.134 32.500 -0.192 0.000 0.721 69 K HN 0.451 nan 8.250 nan 0.000 0.447 70 A N -0.809 122.003 122.820 -0.013 0.000 2.419 70 A HA 0.328 4.648 4.320 0.000 0.000 0.233 70 A C 0.638 178.245 177.584 0.039 0.000 1.217 70 A CA 0.683 52.724 52.037 0.006 0.000 0.944 70 A CB 0.423 19.431 19.000 0.015 0.000 1.025 70 A HN 0.269 nan 8.150 nan 0.000 0.524 71 G N -0.051 108.788 108.800 0.064 0.000 2.438 71 G HA2 0.030 3.990 3.960 0.000 0.000 0.272 71 G HA3 0.030 3.990 3.960 0.000 0.000 0.272 71 G C -0.409 174.535 174.900 0.073 0.000 0.991 71 G CA 0.287 45.424 45.100 0.062 0.000 1.348 71 G HN 1.128 nan 8.290 nan 0.000 0.483 72 V N 0.827 120.812 119.914 0.117 0.000 2.971 72 V HA 0.582 4.702 4.120 0.000 0.000 0.309 72 V C 0.332 176.437 176.094 0.017 0.000 1.130 72 V CA -0.873 61.486 62.300 0.099 0.000 0.964 72 V CB 2.049 33.978 31.823 0.176 0.000 1.029 72 V HN 0.865 nan 8.190 nan 0.000 0.427 73 E N 5.686 125.859 120.200 -0.046 0.000 2.558 73 E HA 0.043 4.393 4.350 0.000 0.000 0.255 73 E C -2.206 174.180 176.600 -0.357 0.000 0.968 73 E CA -0.722 55.589 56.400 -0.149 0.000 0.939 73 E CB 0.608 30.253 29.700 -0.092 0.000 0.921 73 E HN 0.437 nan 8.360 nan 0.000 0.477 74 P HA -0.099 nan 4.420 nan 0.000 0.256 74 P C -0.050 176.877 177.300 -0.621 0.000 1.189 74 P CA 0.121 62.399 63.100 -1.371 0.000 0.808 74 P CB 0.080 31.300 31.700 -0.800 0.000 0.793 75 V N 2.462 122.196 119.914 -0.300 0.000 3.441 75 V HA 0.304 4.424 4.120 0.000 0.000 0.300 75 V C 1.792 178.005 176.094 0.198 0.000 1.062 75 V CA -0.230 62.147 62.300 0.129 0.000 1.064 75 V CB 0.797 32.811 31.823 0.319 0.000 1.197 75 V HN 0.430 nan 8.190 nan 0.000 0.451 76 R N 0.174 120.789 120.500 0.191 0.000 2.087 76 R HA 0.451 4.791 4.340 0.000 0.000 0.213 76 R C 0.327 176.714 176.300 0.145 0.000 1.137 76 R CA 0.468 56.657 56.100 0.147 0.000 1.022 76 R CB 0.126 30.488 30.300 0.104 0.000 0.920 76 R HN 0.794 nan 8.270 nan 0.000 0.451 77 I N 2.024 122.687 120.570 0.156 0.000 2.785 77 I HA 0.369 4.539 4.170 0.000 0.000 0.302 77 I C -1.150 175.053 176.117 0.144 0.000 1.069 77 I CA -1.425 59.935 61.300 0.101 0.000 1.045 77 I CB 2.406 40.413 38.000 0.011 0.000 1.236 77 I HN 0.120 nan 8.210 nan 0.000 0.429 78 L N 1.731 123.004 121.223 0.084 0.000 2.588 78 L HA 0.762 5.102 4.340 0.000 0.000 0.263 78 L C -1.188 175.712 176.870 0.049 0.000 0.935 78 L CA -0.714 54.178 54.840 0.086 0.000 0.891 78 L CB 1.957 44.049 42.059 0.055 0.000 1.318 78 L HN 0.547 nan 8.230 nan 0.000 0.409 79 R N 1.022 121.567 120.500 0.075 0.000 3.018 79 R HA 0.685 5.025 4.340 0.000 0.000 0.243 79 R C -0.958 175.397 176.300 0.092 0.000 1.315 79 R CA -0.671 55.468 56.100 0.064 0.000 1.039 79 R CB 1.420 31.753 30.300 0.054 0.000 1.315 79 R HN 0.750 nan 8.270 nan 0.000 0.492 80 E N 0.348 120.606 120.200 0.097 0.000 2.232 80 E HA 0.483 4.833 4.350 0.000 0.000 0.264 80 E C -0.593 176.091 176.600 0.140 0.000 0.973 80 E CA -0.751 55.731 56.400 0.137 0.000 0.849 80 E CB 1.616 31.417 29.700 0.170 0.000 1.198 80 E HN 0.151 nan 8.360 nan 0.000 0.407 81 I N 2.500 123.184 120.570 0.190 0.000 2.476 81 I HA 0.216 4.386 4.170 0.000 0.000 0.281 81 I C -0.223 176.032 176.117 0.229 0.000 1.040 81 I CA -0.729 60.682 61.300 0.185 0.000 1.094 81 I CB 1.061 39.194 38.000 0.221 0.000 1.219 81 I HN 0.422 nan 8.210 nan 0.000 0.450 82 R N 6.053 126.656 120.500 0.171 0.000 2.522 82 R HA 0.081 4.421 4.340 0.000 0.000 0.284 82 R C -0.366 176.051 176.300 0.195 0.000 1.032 82 R CA 0.763 56.977 56.100 0.189 0.000 1.049 82 R CB -0.037 30.326 30.300 0.105 0.000 0.956 82 R HN 0.570 nan 8.270 nan 0.000 0.422 83 D N 3.232 123.757 120.400 0.208 0.000 2.828 83 D HA -0.281 4.359 4.640 0.000 0.000 0.241 83 D C -1.109 175.350 176.300 0.265 0.000 1.142 83 D CA 1.558 55.666 54.000 0.181 0.000 0.755 83 D CB -1.284 39.597 40.800 0.135 0.000 1.014 83 D HN 0.536 nan 8.370 nan 0.000 0.420 84 F N 1.276 121.254 119.950 0.047 0.000 3.596 84 F HA 0.155 4.683 4.527 0.000 0.000 0.407 84 F C -1.397 174.414 175.800 0.019 0.000 1.168 84 F CA -0.817 57.202 58.000 0.032 0.000 1.405 84 F CB 0.737 39.760 39.000 0.039 0.000 2.272 84 F HN -0.107 nan 8.300 nan 0.000 0.758 85 N N 6.754 125.245 118.700 -0.349 0.000 2.626 85 N HA 0.430 5.170 4.740 0.000 0.000 0.242 85 N C -2.212 173.037 175.510 -0.434 0.000 1.005 85 N CA -1.581 51.221 53.050 -0.413 0.000 0.905 85 N CB 1.523 39.895 38.487 -0.191 0.000 1.128 85 N HN 0.359 nan 8.380 nan 0.000 0.512 86 P HA 0.215 nan 4.420 nan 0.000 0.196 86 P C -0.533 176.645 177.300 -0.203 0.000 1.166 86 P CA 0.703 63.570 63.100 -0.388 0.000 0.854 86 P CB 0.377 31.814 31.700 -0.438 0.000 0.701 87 E N -3.344 116.756 120.200 -0.168 0.000 2.402 87 E HA 0.432 4.782 4.350 0.000 0.000 0.270 87 E C 0.002 176.553 176.600 -0.081 0.000 1.131 87 E CA -0.657 55.683 56.400 -0.100 0.000 0.884 87 E CB -0.154 29.507 29.700 -0.066 0.000 1.564 87 E HN 0.392 nan 8.360 nan 0.000 0.456 88 G N 0.662 109.428 108.800 -0.056 0.000 2.564 88 G HA2 -0.297 3.663 3.960 0.000 0.000 0.309 88 G HA3 -0.297 3.663 3.960 0.000 0.000 0.309 88 G C -0.065 174.810 174.900 -0.042 0.000 1.320 88 G CA 0.820 45.895 45.100 -0.042 0.000 0.941 88 G HN 0.692 nan 8.290 nan 0.000 0.543 89 D N 0.064 120.446 120.400 -0.030 0.000 2.500 89 D HA 0.272 4.912 4.640 0.000 0.000 0.217 89 D C 0.887 177.180 176.300 -0.013 0.000 1.159 89 D CA 1.281 55.268 54.000 -0.021 0.000 0.828 89 D CB 0.732 41.524 40.800 -0.012 0.000 1.039 89 D HN 0.866 nan 8.370 nan 0.000 0.512 90 T N -1.040 113.503 114.554 -0.017 0.000 3.041 90 T HA 0.525 4.875 4.350 0.000 0.000 0.321 90 T C -0.168 174.526 174.700 -0.010 0.000 1.184 90 T CA -0.938 61.155 62.100 -0.012 0.000 1.050 90 T CB 2.211 71.066 68.868 -0.021 0.000 1.159 90 T HN -0.118 nan 8.240 nan 0.000 0.469 91 V N 0.216 120.133 119.914 0.005 0.000 2.837 91 V HA 0.989 5.109 4.120 0.000 0.000 0.310 91 V C -0.110 175.967 176.094 -0.028 0.000 1.059 91 V CA -0.556 61.752 62.300 0.013 0.000 1.004 91 V CB 1.160 33.033 31.823 0.083 0.000 1.045 91 V HN 1.237 nan 8.190 nan 0.000 0.465 92 T N 0.020 114.544 114.554 -0.050 0.000 2.647 92 T HA 0.402 4.752 4.350 0.000 0.000 0.295 92 T C 0.825 175.477 174.700 -0.079 0.000 1.126 92 T CA 0.061 62.126 62.100 -0.058 0.000 1.040 92 T CB 1.245 70.087 68.868 -0.043 0.000 1.472 92 T HN 1.226 nan 8.240 nan 0.000 0.500 93 V N -0.544 119.349 119.914 -0.036 0.000 3.141 93 V HA 0.003 4.123 4.120 0.000 0.000 0.265 93 V C 1.708 177.792 176.094 -0.017 0.000 1.126 93 V CA 1.113 63.413 62.300 0.001 0.000 1.141 93 V CB -0.945 30.907 31.823 0.048 0.000 0.743 93 V HN 0.697 nan 8.190 nan 0.000 0.492 94 E N 0.936 121.114 120.200 -0.038 0.000 2.401 94 E HA -0.049 4.301 4.350 0.000 0.000 0.199 94 E C 2.066 178.627 176.600 -0.066 0.000 1.023 94 E CA 1.189 57.572 56.400 -0.029 0.000 0.859 94 E CB -0.341 29.345 29.700 -0.024 0.000 0.780 94 E HN 0.678 nan 8.360 nan 0.000 0.523 95 I N -0.151 120.312 120.570 -0.177 0.000 2.315 95 I HA -0.159 4.011 4.170 0.000 0.000 0.248 95 I C 0.754 176.689 176.117 -0.303 0.000 1.117 95 I CA 0.796 61.904 61.300 -0.321 0.000 1.404 95 I CB -0.041 37.596 38.000 -0.606 0.000 1.071 95 I HN -0.077 nan 8.210 nan 0.000 0.419 96 F N 1.244 121.200 119.950 0.010 0.000 2.420 96 F HA 0.342 4.869 4.527 0.000 0.000 0.342 96 F C 0.487 176.291 175.800 0.006 0.000 1.113 96 F CA -0.759 57.242 58.000 0.003 0.000 1.059 96 F CB 1.149 40.147 39.000 -0.004 0.000 1.128 96 F HN -0.192 nan 8.300 nan 0.000 0.475 97 K N 4.827 125.356 120.400 0.216 0.000 2.182 97 K HA 0.423 4.743 4.320 0.000 0.000 0.262 97 K C -2.739 173.912 176.600 0.085 0.000 0.957 97 K CA -2.077 54.279 56.287 0.116 0.000 0.842 97 K CB 1.564 34.114 32.500 0.083 0.000 1.099 97 K HN 0.162 nan 8.250 nan 0.000 0.438 98 P HA 0.002 nan 4.420 nan 0.000 0.252 98 P C 0.021 177.335 177.300 0.023 0.000 1.183 98 P CA 0.763 63.883 63.100 0.034 0.000 0.973 98 P CB 0.293 32.011 31.700 0.030 0.000 0.990 99 G N 2.496 111.303 108.800 0.010 0.000 3.211 99 G HA2 -0.127 3.833 3.960 0.000 0.000 0.202 99 G HA3 -0.127 3.833 3.960 0.000 0.000 0.202 99 G C -0.052 174.846 174.900 -0.003 0.000 1.035 99 G CA -0.474 44.629 45.100 0.005 0.000 0.846 99 G HN 0.448 nan 8.290 nan 0.000 0.464 100 E N 1.255 121.459 120.200 0.005 0.000 2.398 100 E HA 0.448 4.798 4.350 0.000 0.000 0.263 100 E C 0.164 176.723 176.600 -0.068 0.000 1.046 100 E CA 0.049 56.445 56.400 -0.006 0.000 0.908 100 E CB 0.795 30.523 29.700 0.048 0.000 0.963 100 E HN 0.243 nan 8.360 nan 0.000 0.431 101 R N 1.093 121.549 120.500 -0.073 0.000 2.474 101 R HA 0.417 4.757 4.340 0.000 0.000 0.295 101 R C -0.431 175.772 176.300 -0.160 0.000 0.980 101 R CA -0.637 55.398 56.100 -0.108 0.000 0.934 101 R CB 1.332 31.592 30.300 -0.068 0.000 1.101 101 R HN 0.352 nan 8.270 nan 0.000 0.469 102 V N -1.508 118.277 119.914 -0.214 0.000 3.001 102 V HA 0.524 4.644 4.120 0.000 0.000 0.314 102 V C -0.994 175.002 176.094 -0.163 0.000 1.099 102 V CA -1.136 61.005 62.300 -0.265 0.000 0.989 102 V CB 2.480 33.986 31.823 -0.529 0.000 1.040 102 V HN 0.534 nan 8.190 nan 0.000 0.434 103 D N 1.701 122.027 120.400 -0.123 0.000 2.256 103 D HA 0.640 5.280 4.640 0.000 0.000 0.240 103 D C -0.713 175.546 176.300 -0.069 0.000 1.062 103 D CA -0.009 53.945 54.000 -0.077 0.000 0.832 103 D CB 1.961 42.732 40.800 -0.048 0.000 1.135 103 D HN 0.551 nan 8.370 nan 0.000 0.484 104 V N 2.602 122.480 119.914 -0.060 0.000 2.409 104 V HA 0.353 4.473 4.120 0.000 0.000 0.291 104 V C 0.326 176.400 176.094 -0.033 0.000 1.020 104 V CA -0.585 61.689 62.300 -0.044 0.000 0.848 104 V CB 1.825 33.618 31.823 -0.050 0.000 0.990 104 V HN 0.458 nan 8.190 nan 0.000 0.430 105 T N 3.823 118.363 114.554 -0.023 0.000 2.837 105 T HA 0.760 5.110 4.350 0.000 0.000 0.285 105 T C 0.421 175.105 174.700 -0.027 0.000 0.984 105 T CA -0.134 61.952 62.100 -0.023 0.000 1.049 105 T CB 1.691 70.549 68.868 -0.017 0.000 0.947 105 T HN 0.996 nan 8.240 nan 0.000 0.472 106 G N 0.770 109.550 108.800 -0.034 0.000 2.788 106 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 106 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 106 G C -1.186 173.686 174.900 -0.047 0.000 1.392 106 G CA -0.714 44.362 45.100 -0.041 0.000 0.810 106 G HN 0.545 nan 8.290 nan 0.000 0.508 107 T N 1.447 115.969 114.554 -0.053 0.000 2.853 107 T HA 0.501 4.851 4.350 0.000 0.000 0.317 107 T C 0.760 175.414 174.700 -0.076 0.000 1.059 107 T CA -0.205 61.859 62.100 -0.060 0.000 0.954 107 T CB 0.586 69.421 68.868 -0.054 0.000 0.994 107 T HN 0.958 nan 8.240 nan 0.000 0.479 108 S N 3.717 119.359 115.700 -0.095 0.000 2.559 108 S HA 0.115 4.585 4.470 0.000 0.000 0.282 108 S C 0.214 174.729 174.600 -0.141 0.000 1.336 108 S CA -0.464 57.660 58.200 -0.125 0.000 1.037 108 S CB 0.246 63.345 63.200 -0.168 0.000 0.853 108 S HN 0.564 nan 8.310 nan 0.000 0.523 109 K N 1.296 121.610 120.400 -0.143 0.000 2.401 109 K HA 0.252 4.572 4.320 0.000 0.000 0.278 109 K C 0.753 177.234 176.600 -0.199 0.000 1.018 109 K CA 0.373 56.578 56.287 -0.137 0.000 0.981 109 K CB 0.199 32.631 32.500 -0.112 0.000 0.933 109 K HN 0.788 nan 8.250 nan 0.000 0.477 110 G N 2.481 111.189 108.800 -0.155 0.000 2.360 110 G HA2 0.031 3.991 3.960 0.000 0.000 0.279 110 G HA3 0.031 3.991 3.960 0.000 0.000 0.279 110 G C 0.237 175.037 174.900 -0.167 0.000 1.189 110 G CA -0.542 44.453 45.100 -0.176 0.000 0.941 110 G HN 0.619 nan 8.290 nan 0.000 0.445 111 R N 2.933 123.276 120.500 -0.262 0.000 2.480 111 R HA 0.243 4.583 4.340 0.000 0.000 0.277 111 R C 1.583 177.840 176.300 -0.072 0.000 1.008 111 R CA 0.180 56.181 56.100 -0.164 0.000 1.090 111 R CB 0.009 30.191 30.300 -0.197 0.000 1.234 111 R HN 0.817 nan 8.270 nan 0.000 0.549 112 G N 2.110 110.887 108.800 -0.039 0.000 2.591 112 G HA2 -0.366 3.594 3.960 0.000 0.000 0.278 112 G HA3 -0.366 3.594 3.960 0.000 0.000 0.278 112 G C -0.304 174.672 174.900 0.128 0.000 1.293 112 G CA -0.096 45.061 45.100 0.096 0.000 0.930 112 G HN 0.434 nan 8.290 nan 0.000 0.562 113 F N 2.791 122.782 119.950 0.067 0.000 2.662 113 F HA 0.507 5.034 4.527 0.000 0.000 0.343 113 F C 1.148 176.965 175.800 0.028 0.000 1.302 113 F CA 0.434 58.473 58.000 0.065 0.000 1.142 113 F CB -0.596 38.436 39.000 0.053 0.000 1.524 113 F HN 0.774 nan 8.300 nan 0.000 0.668 114 A N 3.918 126.685 122.820 -0.088 0.000 2.316 114 A HA 0.608 4.928 4.320 0.000 0.000 0.284 114 A C 0.615 178.101 177.584 -0.163 0.000 1.115 114 A CA -0.059 51.946 52.037 -0.052 0.000 0.812 114 A CB 0.194 19.211 19.000 0.030 0.000 1.064 114 A HN 0.776 nan 8.150 nan 0.000 0.489 115 G N -0.346 108.402 108.800 -0.087 0.000 2.503 115 G HA2 0.395 4.356 3.960 0.000 0.000 0.257 115 G HA3 0.395 4.356 3.960 0.000 0.000 0.257 115 G C 1.046 175.825 174.900 -0.202 0.000 1.214 115 G CA 0.213 45.243 45.100 -0.116 0.000 0.839 115 G HN 1.434 nan 8.290 nan 0.000 0.559 116 V N 3.367 123.135 119.914 -0.244 0.000 2.250 116 V HA -0.307 3.813 4.120 0.000 0.000 0.253 116 V C 2.511 178.390 176.094 -0.360 0.000 1.065 116 V CA 3.100 65.178 62.300 -0.370 0.000 1.039 116 V CB -0.582 30.930 31.823 -0.519 0.000 0.647 116 V HN 0.826 nan 8.190 nan 0.000 0.446 117 M N -0.758 118.718 119.600 -0.207 0.000 2.108 117 M HA -0.188 4.292 4.480 0.000 0.000 0.261 117 M C 2.305 178.581 176.300 -0.040 0.000 1.066 117 M CA 2.387 57.661 55.300 -0.043 0.000 1.107 117 M CB -0.396 32.212 32.600 0.013 0.000 1.356 117 M HN 0.297 nan 8.290 nan 0.000 0.406 118 K N 0.202 120.548 120.400 -0.090 0.000 2.103 118 K HA -0.128 4.192 4.320 0.000 0.000 0.204 118 K C 2.144 178.621 176.600 -0.204 0.000 1.052 118 K CA 1.055 57.290 56.287 -0.087 0.000 0.945 118 K CB -0.315 32.152 32.500 -0.055 0.000 0.722 118 K HN 0.333 nan 8.250 nan 0.000 0.443 119 R N -0.334 119.937 120.500 -0.381 0.000 2.070 119 R HA -0.119 4.221 4.340 0.000 0.000 0.227 119 R C 1.209 176.989 176.300 -0.868 0.000 1.147 119 R CA 1.627 57.182 56.100 -0.908 0.000 0.924 119 R CB -0.508 29.223 30.300 -0.948 0.000 0.827 119 R HN 0.192 nan 8.270 nan 0.000 0.431 120 W N 1.249 122.369 121.300 -0.300 0.000 3.269 120 W HA 0.270 4.930 4.660 0.000 0.000 0.413 120 W C 0.078 176.691 176.519 0.157 0.000 1.057 120 W CA -0.761 56.560 57.345 -0.039 0.000 1.953 120 W CB -0.592 28.977 29.460 0.182 0.000 1.053 120 W HN 0.263 nan 8.180 nan 0.000 0.753 121 N N 1.049 119.862 118.700 0.189 0.000 2.678 121 N HA -0.250 4.490 4.740 0.000 0.000 0.268 121 N C -0.143 175.560 175.510 0.322 0.000 1.010 121 N CA 0.473 53.633 53.050 0.184 0.000 0.784 121 N CB -1.131 37.418 38.487 0.103 0.000 0.905 121 N HN -0.039 nan 8.380 nan 0.000 0.552 122 F N -0.135 119.847 119.950 0.054 0.000 2.110 122 F HA 0.440 4.967 4.527 0.000 0.000 0.267 122 F C 1.917 177.734 175.800 0.029 0.000 1.141 122 F CA 0.162 58.188 58.000 0.044 0.000 1.197 122 F CB -0.423 38.604 39.000 0.045 0.000 1.674 122 F HN 0.242 nan 8.300 nan 0.000 0.512 123 A N -0.510 122.429 122.820 0.198 0.000 1.993 123 A HA 0.501 4.821 4.320 0.000 0.000 0.207 123 A C 1.316 178.975 177.584 0.126 0.000 1.224 123 A CA 1.009 53.108 52.037 0.102 0.000 0.749 123 A CB -0.857 18.163 19.000 0.033 0.000 0.884 123 A HN 1.281 nan 8.150 nan 0.000 0.467 124 G N -1.524 107.381 108.800 0.176 0.000 2.603 124 G HA2 0.364 4.324 3.960 0.000 0.000 0.245 124 G HA3 0.364 4.324 3.960 0.000 0.000 0.245 124 G C 0.514 175.487 174.900 0.123 0.000 1.195 124 G CA -0.088 45.100 45.100 0.147 0.000 0.953 124 G HN 2.047 nan 8.290 nan 0.000 0.566 125 G N -0.848 108.014 108.800 0.103 0.000 2.601 125 G HA2 0.730 4.690 3.960 0.000 0.000 0.291 125 G HA3 0.730 4.690 3.960 0.000 0.000 0.291 125 G C -3.361 171.587 174.900 0.079 0.000 1.456 125 G CA 0.072 45.218 45.100 0.077 0.000 0.804 125 G HN 0.695 nan 8.290 nan 0.000 0.499 126 P HA 0.165 nan 4.420 nan 0.000 0.262 126 P C -0.231 177.124 177.300 0.092 0.000 1.182 126 P CA 0.091 63.233 63.100 0.070 0.000 0.761 126 P CB 0.799 32.550 31.700 0.085 0.000 0.795 127 D N 0.182 120.629 120.400 0.079 0.000 2.354 127 D HA -0.047 4.593 4.640 0.000 0.000 0.209 127 D C 1.451 177.784 176.300 0.055 0.000 1.015 127 D CA 0.820 54.872 54.000 0.087 0.000 0.867 127 D CB 0.214 41.010 40.800 -0.006 0.000 0.933 127 D HN 0.390 nan 8.370 nan 0.000 0.520 128 S N -0.092 115.572 115.700 -0.060 0.000 2.836 128 S HA -0.012 4.458 4.470 0.000 0.000 0.164 128 S C 1.763 176.272 174.600 -0.152 0.000 0.714 128 S CA -0.174 57.902 58.200 -0.207 0.000 0.906 128 S CB -0.538 62.313 63.200 -0.583 0.000 0.702 128 S HN 0.124 nan 8.310 nan 0.000 0.571 129 H N 2.324 121.438 119.070 0.072 0.000 2.390 129 H HA 0.076 4.632 4.556 0.000 0.000 0.298 129 H C 1.495 176.855 175.328 0.052 0.000 1.106 129 H CA 1.030 57.112 56.048 0.056 0.000 1.297 129 H CB -1.325 28.458 29.762 0.035 0.000 1.375 129 H HN 0.603 nan 8.280 nan 0.000 0.509 130 G N 0.475 109.362 108.800 0.144 0.000 2.544 130 G HA2 0.342 4.302 3.960 0.000 0.000 0.242 130 G HA3 0.342 4.302 3.960 0.000 0.000 0.242 130 G C -0.081 174.836 174.900 0.028 0.000 1.247 130 G CA 0.118 45.257 45.100 0.063 0.000 0.840 130 G HN 0.524 nan 8.290 nan 0.000 0.578 131 A N 1.232 124.051 122.820 -0.000 0.000 2.546 131 A HA 0.125 4.445 4.320 0.000 0.000 0.243 131 A C 0.774 178.309 177.584 -0.081 0.000 1.063 131 A CA -0.158 51.883 52.037 0.006 0.000 0.757 131 A CB -0.200 18.793 19.000 -0.011 0.000 0.991 131 A HN 0.841 nan 8.150 nan 0.000 0.503 132 H N 2.437 121.447 119.070 -0.101 0.000 4.787 132 H HA 0.009 4.565 4.556 0.000 0.000 0.172 132 H C 0.226 175.484 175.328 -0.117 0.000 1.110 132 H CA 0.372 56.364 56.048 -0.094 0.000 1.314 132 H CB 0.278 30.156 29.762 0.193 0.000 1.491 132 H HN 0.534 nan 8.280 nan 0.000 0.894 133 K N 0.787 121.067 120.400 -0.200 0.000 2.538 133 K HA 0.082 4.402 4.320 0.000 0.000 0.215 133 K C 0.703 177.218 176.600 -0.141 0.000 1.345 133 K CA 0.226 56.453 56.287 -0.100 0.000 0.985 133 K CB 1.088 33.538 32.500 -0.084 0.000 1.116 133 K HN 0.261 nan 8.250 nan 0.000 0.582 134 I N -2.169 118.254 120.570 -0.246 0.000 3.813 134 I HA 0.276 4.446 4.170 0.000 0.000 0.323 134 I C 1.093 177.193 176.117 -0.028 0.000 1.536 134 I CA -0.398 60.838 61.300 -0.106 0.000 1.083 134 I CB -0.311 37.607 38.000 -0.137 0.000 1.265 134 I HN -0.119 nan 8.210 nan 0.000 0.507 135 H N 2.971 122.059 119.070 0.030 0.000 2.252 135 H HA -0.021 4.535 4.556 0.000 0.000 0.292 135 H C 0.538 175.894 175.328 0.046 0.000 1.082 135 H CA 1.809 57.852 56.048 -0.009 0.000 1.229 135 H CB -0.114 29.602 29.762 -0.077 0.000 1.353 135 H HN 0.415 nan 8.280 nan 0.000 0.488 136 R N 1.267 121.885 120.500 0.196 0.000 3.559 136 R HA 0.221 4.561 4.340 0.000 0.000 0.273 136 R C -0.461 175.869 176.300 0.051 0.000 1.423 136 R CA -0.116 56.046 56.100 0.102 0.000 1.581 136 R CB 0.500 30.829 30.300 0.049 0.000 1.338 136 R HN 0.286 nan 8.270 nan 0.000 0.667 137 H N 1.436 120.539 119.070 0.054 0.000 2.667 137 H HA 0.176 4.732 4.556 0.000 0.000 0.353 137 H C -1.642 173.730 175.328 0.074 0.000 1.072 137 H CA -2.003 54.070 56.048 0.042 0.000 1.214 137 H CB 2.540 32.316 29.762 0.023 0.000 1.600 137 H HN 0.120 nan 8.280 nan 0.000 0.527 138 P HA -0.119 nan 4.420 nan 0.000 0.224 138 P C 0.994 178.428 177.300 0.224 0.000 1.142 138 P CA 1.504 64.730 63.100 0.211 0.000 0.778 138 P CB 0.695 32.461 31.700 0.109 0.000 0.764 139 G N 0.105 109.031 108.800 0.210 0.000 2.601 139 G HA2 -0.313 3.647 3.960 0.000 0.000 0.306 139 G HA3 -0.313 3.647 3.960 0.000 0.000 0.306 139 G C 0.265 175.221 174.900 0.092 0.000 1.172 139 G CA 0.448 45.620 45.100 0.120 0.000 0.966 139 G HN 0.627 nan 8.290 nan 0.000 0.542 140 S N 0.389 116.133 115.700 0.073 0.000 2.652 140 S HA 0.654 5.124 4.470 0.000 0.000 0.270 140 S C 1.504 176.142 174.600 0.065 0.000 1.243 140 S CA 0.387 58.618 58.200 0.052 0.000 0.999 140 S CB 0.970 64.191 63.200 0.034 0.000 0.973 140 S HN 1.422 nan 8.310 nan 0.000 0.544 141 I N -0.258 120.338 120.570 0.043 0.000 4.706 141 I HA 0.550 4.720 4.170 0.000 0.000 0.321 141 I C 0.723 176.846 176.117 0.011 0.000 1.249 141 I CA -0.335 60.988 61.300 0.038 0.000 1.321 141 I CB 0.091 38.105 38.000 0.023 0.000 1.342 141 I HN 0.641 nan 8.210 nan 0.000 0.463 142 G N 0.884 109.675 108.800 -0.015 0.000 3.085 142 G HA2 0.527 4.487 3.960 0.000 0.000 0.264 142 G HA3 0.527 4.487 3.960 0.000 0.000 0.264 142 G C -1.460 173.428 174.900 -0.021 0.000 1.206 142 G CA -0.600 44.463 45.100 -0.062 0.000 0.809 142 G HN 0.320 nan 8.290 nan 0.000 0.592 143 N N -1.337 117.338 118.700 -0.042 0.000 3.255 143 N HA 0.490 5.230 4.740 0.000 0.000 0.359 143 N C 0.374 175.871 175.510 -0.021 0.000 1.463 143 N CA -1.023 52.020 53.050 -0.012 0.000 0.695 143 N CB 1.073 39.564 38.487 0.007 0.000 1.581 143 N HN 0.136 nan 8.380 nan 0.000 0.622 144 R N 1.300 121.792 120.500 -0.013 0.000 2.225 144 R HA 0.217 4.557 4.340 0.000 0.000 0.139 144 R C 1.329 177.617 176.300 -0.020 0.000 0.745 144 R CA 0.061 56.153 56.100 -0.014 0.000 1.634 144 R CB -0.460 29.835 30.300 -0.008 0.000 1.019 144 R HN 0.467 nan 8.270 nan 0.000 0.629 145 K N 0.770 121.161 120.400 -0.015 0.000 2.113 145 K HA -0.100 4.220 4.320 0.000 0.000 0.208 145 K C 0.749 177.338 176.600 -0.018 0.000 1.047 145 K CA 1.650 57.927 56.287 -0.016 0.000 0.928 145 K CB -0.362 32.132 32.500 -0.011 0.000 0.716 145 K HN 0.588 nan 8.250 nan 0.000 0.446 146 T N -0.572 113.975 114.554 -0.012 0.000 2.749 146 T HA 0.234 4.584 4.350 0.000 0.000 0.287 146 T C -1.773 172.922 174.700 -0.009 0.000 0.970 146 T CA -1.940 60.156 62.100 -0.007 0.000 0.980 146 T CB 1.840 70.711 68.868 0.004 0.000 0.924 146 T HN -0.096 nan 8.240 nan 0.000 0.456 147 P HA 0.187 nan 4.420 nan 0.000 0.230 147 P C 1.258 178.526 177.300 -0.052 0.000 1.168 147 P CA 0.999 64.080 63.100 -0.032 0.000 0.793 147 P CB -0.129 31.544 31.700 -0.045 0.000 0.851 148 G N 0.769 109.526 108.800 -0.072 0.000 2.213 148 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 148 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 148 G C 0.463 175.311 174.900 -0.086 0.000 0.991 148 G CA 0.351 45.413 45.100 -0.064 0.000 0.629 148 G HN 0.655 nan 8.290 nan 0.000 0.517 149 R N -1.156 119.266 120.500 -0.131 0.000 3.228 149 R HA 0.876 5.216 4.340 0.000 0.000 0.229 149 R C -0.922 175.228 176.300 -0.251 0.000 1.583 149 R CA -0.583 55.429 56.100 -0.145 0.000 1.035 149 R CB 1.115 31.349 30.300 -0.110 0.000 1.696 149 R HN 0.329 nan 8.270 nan 0.000 0.523 150 V N 1.106 120.882 119.914 -0.231 0.000 2.588 150 V HA 0.313 4.433 4.120 0.000 0.000 0.304 150 V C -1.262 174.696 176.094 -0.228 0.000 1.042 150 V CA -0.933 61.194 62.300 -0.289 0.000 0.877 150 V CB 1.498 33.243 31.823 -0.130 0.000 0.996 150 V HN 0.511 nan 8.190 nan 0.000 0.425 151 Y N 3.037 123.326 120.300 -0.018 0.000 2.677 151 Y HA 0.118 4.668 4.550 0.000 0.000 0.335 151 Y C 1.169 177.054 175.900 -0.025 0.000 1.162 151 Y CA -0.253 57.833 58.100 -0.024 0.000 1.483 151 Y CB -0.160 38.280 38.460 -0.034 0.000 1.209 151 Y HN 0.452 nan 8.280 nan 0.000 0.528 152 K N 2.321 122.790 120.400 0.115 0.000 2.511 152 K HA 0.144 4.464 4.320 0.000 0.000 0.280 152 K C 1.108 177.741 176.600 0.055 0.000 1.008 152 K CA 0.973 57.298 56.287 0.064 0.000 1.050 152 K CB 0.002 32.533 32.500 0.050 0.000 0.889 152 K HN 1.077 nan 8.250 nan 0.000 0.484 153 G N 2.206 111.029 108.800 0.037 0.000 2.157 153 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 153 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 153 G C 0.056 174.932 174.900 -0.039 0.000 0.982 153 G CA 0.091 45.201 45.100 0.017 0.000 0.650 153 G HN 0.535 nan 8.290 nan 0.000 0.527 154 K N 1.640 122.032 120.400 -0.014 0.000 2.491 154 K HA 0.244 4.564 4.320 0.000 0.000 0.279 154 K C 0.843 177.354 176.600 -0.148 0.000 1.026 154 K CA 0.281 56.538 56.287 -0.050 0.000 1.070 154 K CB 0.168 32.681 32.500 0.022 0.000 0.887 154 K HN 0.354 nan 8.250 nan 0.000 0.481 155 K N 5.554 125.740 120.400 -0.358 0.000 2.402 155 K HA -0.026 4.294 4.320 0.000 0.000 0.279 155 K C -0.139 176.297 176.600 -0.274 0.000 1.082 155 K CA 0.762 56.633 56.287 -0.693 0.000 1.080 155 K CB 0.081 31.753 32.500 -1.380 0.000 0.899 155 K HN 0.498 nan 8.250 nan 0.000 0.469 156 M N 1.446 121.029 119.600 -0.028 0.000 2.658 156 M HA 0.422 4.902 4.480 0.000 0.000 0.295 156 M C 0.015 176.327 176.300 0.020 0.000 1.248 156 M CA -1.044 54.240 55.300 -0.025 0.000 0.843 156 M CB 1.913 34.509 32.600 -0.008 0.000 1.749 156 M HN 0.575 nan 8.290 nan 0.000 0.464 157 A N 0.701 123.453 122.820 -0.114 0.000 2.339 157 A HA 0.741 5.061 4.320 0.000 0.000 0.272 157 A C 0.551 177.904 177.584 -0.385 0.000 1.182 157 A CA 0.684 52.577 52.037 -0.239 0.000 0.819 157 A CB -0.487 18.372 19.000 -0.235 0.000 1.115 157 A HN 1.253 nan 8.150 nan 0.000 0.512 158 G N -2.454 105.858 108.800 -0.813 0.000 2.354 158 G HA2 0.267 4.227 3.960 0.000 0.000 0.582 158 G HA3 0.267 4.227 3.960 0.000 0.000 0.582 158 G C -0.363 174.171 174.900 -0.610 0.000 1.316 158 G CA -0.168 44.253 45.100 -1.132 0.000 0.995 158 G HN 1.748 nan 8.290 nan 0.000 0.573 159 H N 0.060 118.905 119.070 -0.375 0.000 3.216 159 H HA 0.262 4.818 4.556 0.000 0.000 0.283 159 H C -0.813 174.492 175.328 -0.039 0.000 0.921 159 H CA 1.446 57.444 56.048 -0.083 0.000 1.419 159 H CB -0.053 29.727 29.762 0.030 0.000 1.460 159 H HN 0.835 nan 8.280 nan 0.000 0.553 160 Y N 5.002 124.913 120.300 -0.649 0.000 2.492 160 Y HA 0.453 5.003 4.550 0.000 0.000 0.346 160 Y C -0.190 175.398 175.900 -0.519 0.000 0.997 160 Y CA 0.398 58.153 58.100 -0.575 0.000 1.025 160 Y CB 1.338 39.521 38.460 -0.462 0.000 1.263 160 Y HN 1.069 nan 8.280 nan 0.000 0.454 161 G N 2.221 110.390 108.800 -1.051 0.000 2.610 161 G HA2 0.357 4.317 3.960 0.000 0.000 0.304 161 G HA3 0.357 4.317 3.960 0.000 0.000 0.304 161 G C 0.109 174.730 174.900 -0.465 0.000 1.309 161 G CA 0.080 44.642 45.100 -0.897 0.000 0.906 161 G HN 2.313 nan 8.290 nan 0.000 0.521 162 A N -0.904 121.732 122.820 -0.306 0.000 2.846 162 A HA 0.188 4.508 4.320 0.000 0.000 0.287 162 A C 0.638 178.168 177.584 -0.090 0.000 1.469 162 A CA 3.261 55.210 52.037 -0.146 0.000 0.757 162 A CB -1.945 17.017 19.000 -0.063 0.000 1.033 162 A HN 2.323 nan 8.150 nan 0.000 0.516 163 E N -1.408 118.725 120.200 -0.111 0.000 2.447 163 E HA 0.701 5.051 4.350 0.000 0.000 0.258 163 E C 0.065 176.632 176.600 -0.054 0.000 0.916 163 E CA -1.332 55.031 56.400 -0.061 0.000 0.846 163 E CB 0.772 30.439 29.700 -0.056 0.000 1.517 163 E HN 0.442 nan 8.360 nan 0.000 0.418 164 R N 1.021 121.501 120.500 -0.033 0.000 2.210 164 R HA 0.338 4.678 4.340 0.000 0.000 0.338 164 R C -1.366 174.917 176.300 -0.029 0.000 1.062 164 R CA -0.274 55.809 56.100 -0.028 0.000 0.902 164 R CB 0.517 30.806 30.300 -0.017 0.000 1.050 164 R HN 0.361 nan 8.270 nan 0.000 0.461 165 V N 3.877 123.770 119.914 -0.035 0.000 2.540 165 V HA 0.339 4.459 4.120 0.000 0.000 0.302 165 V C -0.354 175.723 176.094 -0.028 0.000 1.035 165 V CA -0.733 61.548 62.300 -0.032 0.000 0.873 165 V CB 2.230 34.027 31.823 -0.043 0.000 0.992 165 V HN 0.768 nan 8.190 nan 0.000 0.428 166 T N 4.046 118.587 114.554 -0.021 0.000 2.809 166 T HA 0.441 4.792 4.350 0.000 0.000 0.296 166 T C -0.444 174.242 174.700 -0.023 0.000 1.015 166 T CA -0.210 61.877 62.100 -0.022 0.000 0.954 166 T CB 1.496 70.353 68.868 -0.017 0.000 0.950 166 T HN 0.479 nan 8.240 nan 0.000 0.450 167 V N 5.776 125.672 119.914 -0.030 0.000 2.644 167 V HA 0.679 4.799 4.120 0.000 0.000 0.295 167 V C -0.503 175.569 176.094 -0.037 0.000 1.053 167 V CA -0.558 61.723 62.300 -0.032 0.000 0.987 167 V CB 1.156 32.957 31.823 -0.036 0.000 1.006 167 V HN 0.855 nan 8.190 nan 0.000 0.472 168 M N 4.090 123.668 119.600 -0.036 0.000 2.690 168 M HA 0.486 4.966 4.480 0.000 0.000 0.302 168 M C 0.472 176.745 176.300 -0.045 0.000 1.234 168 M CA -0.698 54.578 55.300 -0.040 0.000 0.853 168 M CB 1.611 34.194 32.600 -0.029 0.000 1.748 168 M HN 0.697 nan 8.290 nan 0.000 0.469 169 N N 0.711 119.380 118.700 -0.052 0.000 2.716 169 N HA -0.174 4.566 4.740 0.000 0.000 0.250 169 N C -1.438 174.036 175.510 -0.060 0.000 1.033 169 N CA 0.010 53.028 53.050 -0.053 0.000 0.727 169 N CB -1.117 37.348 38.487 -0.037 0.000 0.950 169 N HN 0.381 nan 8.380 nan 0.000 0.541 170 L N 1.329 122.506 121.223 -0.077 0.000 2.278 170 L HA 0.155 4.495 4.340 0.000 0.000 0.287 170 L C 0.978 177.789 176.870 -0.098 0.000 1.072 170 L CA -0.403 54.389 54.840 -0.080 0.000 0.819 170 L CB 0.510 42.518 42.059 -0.086 0.000 1.176 170 L HN 0.237 nan 8.230 nan 0.000 0.435 171 E N 3.063 123.217 120.200 -0.077 0.000 2.360 171 E HA 0.195 4.545 4.350 0.000 0.000 0.269 171 E C -0.708 175.841 176.600 -0.085 0.000 1.022 171 E CA -0.822 55.532 56.400 -0.076 0.000 0.887 171 E CB 1.240 30.910 29.700 -0.049 0.000 0.990 171 E HN 0.238 nan 8.360 nan 0.000 0.426 172 V N 5.224 125.079 119.914 -0.098 0.000 2.421 172 V HA -0.015 4.105 4.120 0.000 0.000 0.271 172 V C 0.708 176.779 176.094 -0.038 0.000 1.031 172 V CA -0.199 62.049 62.300 -0.087 0.000 1.032 172 V CB 0.309 32.078 31.823 -0.091 0.000 1.009 172 V HN 0.586 nan 8.190 nan 0.000 0.477 173 V N 3.637 123.532 119.914 -0.031 0.000 4.057 173 V HA 0.176 4.296 4.120 0.000 0.000 0.264 173 V C 0.748 176.845 176.094 0.004 0.000 0.923 173 V CA -0.630 61.661 62.300 -0.014 0.000 0.799 173 V CB 0.263 32.075 31.823 -0.020 0.000 1.166 173 V HN 0.788 nan 8.190 nan 0.000 0.375 174 D N 0.712 121.117 120.400 0.009 0.000 2.412 174 D HA 0.101 4.741 4.640 0.000 0.000 0.257 174 D C -0.598 175.718 176.300 0.026 0.000 1.217 174 D CA 0.532 54.544 54.000 0.020 0.000 0.897 174 D CB 0.720 41.532 40.800 0.021 0.000 1.132 174 D HN 0.381 nan 8.370 nan 0.000 0.493 175 V N 5.819 125.755 119.914 0.037 0.000 2.370 175 V HA 0.386 4.506 4.120 0.000 0.000 0.283 175 V C -0.500 175.619 176.094 0.041 0.000 1.023 175 V CA -0.716 61.613 62.300 0.049 0.000 0.857 175 V CB 1.121 32.989 31.823 0.075 0.000 0.985 175 V HN 0.345 nan 8.190 nan 0.000 0.443 176 I N 10.668 131.261 120.570 0.037 0.000 2.337 176 I HA 0.449 4.619 4.170 0.000 0.000 0.285 176 I C -1.296 174.838 176.117 0.028 0.000 1.041 176 I CA -2.053 59.264 61.300 0.029 0.000 1.199 176 I CB 1.869 39.885 38.000 0.026 0.000 1.370 176 I HN 0.500 nan 8.210 nan 0.000 0.470 177 P HA -0.159 nan 4.420 nan 0.000 0.226 177 P C 1.141 178.448 177.300 0.011 0.000 1.153 177 P CA 0.829 63.939 63.100 0.017 0.000 0.777 177 P CB 0.494 32.202 31.700 0.013 0.000 0.794 178 E N 0.341 120.549 120.200 0.013 0.000 2.463 178 E HA -0.177 4.173 4.350 0.000 0.000 0.201 178 E C 1.268 177.873 176.600 0.009 0.000 1.045 178 E CA 0.982 57.388 56.400 0.010 0.000 0.872 178 E CB -0.279 29.428 29.700 0.011 0.000 0.797 178 E HN 0.111 nan 8.360 nan 0.000 0.538 179 E N -1.134 119.073 120.200 0.012 0.000 2.767 179 E HA 0.144 4.494 4.350 0.000 0.000 0.192 179 E C -0.668 175.940 176.600 0.014 0.000 0.938 179 E CA 0.167 56.574 56.400 0.012 0.000 1.312 179 E CB 0.054 29.763 29.700 0.016 0.000 1.072 179 E HN 0.113 nan 8.360 nan 0.000 0.511 180 N N 0.405 119.113 118.700 0.013 0.000 2.776 180 N HA -0.175 4.565 4.740 0.000 0.000 0.250 180 N C -0.817 174.714 175.510 0.035 0.000 1.112 180 N CA 0.628 53.686 53.050 0.014 0.000 0.733 180 N CB -1.053 37.430 38.487 -0.006 0.000 1.097 180 N HN 0.231 nan 8.380 nan 0.000 0.558 181 L N 0.128 121.374 121.223 0.038 0.000 2.399 181 L HA 0.651 4.991 4.340 0.000 0.000 0.265 181 L C 0.377 177.281 176.870 0.056 0.000 1.089 181 L CA -0.530 54.337 54.840 0.046 0.000 0.802 181 L CB 1.203 43.283 42.059 0.036 0.000 1.180 181 L HN 0.219 nan 8.230 nan 0.000 0.454 182 L N 2.297 123.554 121.223 0.057 0.000 2.526 182 L HA 0.530 4.870 4.340 0.000 0.000 0.263 182 L C -1.493 175.396 176.870 0.031 0.000 0.943 182 L CA -0.297 54.580 54.840 0.061 0.000 0.859 182 L CB 1.849 43.966 42.059 0.097 0.000 1.313 182 L HN 0.270 nan 8.230 nan 0.000 0.406 183 L N 5.381 126.614 121.223 0.016 0.000 2.329 183 L HA 0.874 5.214 4.340 0.000 0.000 0.279 183 L C -0.257 176.597 176.870 -0.026 0.000 1.014 183 L CA -0.353 54.485 54.840 -0.004 0.000 0.814 183 L CB 1.950 44.007 42.059 -0.003 0.000 1.257 183 L HN 0.484 nan 8.230 nan 0.000 0.424 184 V N 0.605 120.497 119.914 -0.037 0.000 3.156 184 V HA 0.504 4.624 4.120 0.000 0.000 0.311 184 V C 0.479 176.541 176.094 -0.053 0.000 1.208 184 V CA -1.131 61.135 62.300 -0.057 0.000 1.063 184 V CB 1.738 33.519 31.823 -0.071 0.000 1.098 184 V HN 0.455 nan 8.190 nan 0.000 0.452 185 K N 1.031 121.396 120.400 -0.058 0.000 2.836 185 K HA 0.265 4.585 4.320 0.000 0.000 0.236 185 K C 1.073 177.643 176.600 -0.049 0.000 1.015 185 K CA 0.902 57.157 56.287 -0.053 0.000 1.194 185 K CB -0.609 31.860 32.500 -0.052 0.000 1.002 185 K HN 1.119 nan 8.250 nan 0.000 0.479 186 G N 1.066 109.837 108.800 -0.048 0.000 4.951 186 G HA2 -0.372 3.588 3.960 0.000 0.000 0.295 186 G HA3 -0.372 3.588 3.960 0.000 0.000 0.295 186 G C 0.143 175.019 174.900 -0.040 0.000 1.540 186 G CA -0.057 45.017 45.100 -0.044 0.000 1.044 186 G HN 0.548 nan 8.290 nan 0.000 0.731 187 A N 0.709 123.506 122.820 -0.039 0.000 2.517 187 A HA 0.496 4.816 4.320 0.000 0.000 0.284 187 A C 0.353 177.914 177.584 -0.038 0.000 1.195 187 A CA 1.301 53.316 52.037 -0.036 0.000 0.873 187 A CB -0.217 18.764 19.000 -0.033 0.000 1.055 187 A HN 2.086 nan 8.150 nan 0.000 0.538 188 V N 6.146 126.037 119.914 -0.037 0.000 2.531 188 V HA 0.594 4.714 4.120 0.000 0.000 0.301 188 V C -2.267 173.803 176.094 -0.040 0.000 1.034 188 V CA -2.112 60.165 62.300 -0.039 0.000 0.865 188 V CB 2.064 33.865 31.823 -0.036 0.000 0.995 188 V HN 0.795 nan 8.190 nan 0.000 0.424 189 P HA 0.340 nan 4.420 nan 0.000 0.271 189 P C 0.209 177.479 177.300 -0.050 0.000 1.238 189 P CA 1.239 64.310 63.100 -0.049 0.000 0.794 189 P CB 0.374 32.045 31.700 -0.048 0.000 0.959 190 G N 0.568 109.333 108.800 -0.058 0.000 2.728 190 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 190 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 190 G C -2.745 172.124 174.900 -0.051 0.000 1.337 190 G CA -0.582 44.483 45.100 -0.057 0.000 0.861 190 G HN 0.570 nan 8.290 nan 0.000 0.597 191 P HA 0.088 nan 4.420 nan 0.000 0.296 191 P C 0.042 177.321 177.300 -0.036 0.000 1.295 191 P CA -0.401 62.673 63.100 -0.043 0.000 0.754 191 P CB 0.542 32.216 31.700 -0.043 0.000 1.311 192 N N -0.471 118.212 118.700 -0.030 0.000 2.968 192 N HA 0.323 5.063 4.740 0.000 0.000 0.271 192 N C 0.635 176.131 175.510 -0.024 0.000 1.174 192 N CA 0.024 53.060 53.050 -0.023 0.000 1.096 192 N CB -0.228 38.249 38.487 -0.017 0.000 1.403 192 N HN 0.650 nan 8.380 nan 0.000 0.522 193 G N 0.427 109.208 108.800 -0.032 0.000 3.658 193 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 193 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 193 G C 0.374 175.237 174.900 -0.062 0.000 0.917 193 G CA -0.451 44.625 45.100 -0.039 0.000 0.865 193 G HN 0.531 nan 8.290 nan 0.000 0.652 194 G N 0.503 109.266 108.800 -0.061 0.000 2.442 194 G HA2 0.516 4.476 3.960 0.000 0.000 0.249 194 G HA3 0.516 4.476 3.960 0.000 0.000 0.249 194 G C 0.307 175.148 174.900 -0.099 0.000 1.263 194 G CA -0.101 44.955 45.100 -0.073 0.000 0.846 194 G HN 1.050 nan 8.290 nan 0.000 0.555 195 L N 3.597 124.746 121.223 -0.124 0.000 2.433 195 L HA 0.493 4.833 4.340 0.000 0.000 0.275 195 L C 0.243 177.052 176.870 -0.101 0.000 1.128 195 L CA -0.557 54.183 54.840 -0.166 0.000 0.875 195 L CB 0.373 42.320 42.059 -0.187 0.000 1.171 195 L HN 0.385 nan 8.230 nan 0.000 0.463 196 V N 4.009 123.875 119.914 -0.079 0.000 2.960 196 V HA 0.654 4.774 4.120 0.000 0.000 0.315 196 V C -0.141 175.956 176.094 0.005 0.000 1.087 196 V CA -0.886 61.394 62.300 -0.033 0.000 0.982 196 V CB 1.763 33.572 31.823 -0.023 0.000 1.039 196 V HN 0.798 nan 8.190 nan 0.000 0.437 197 I N 0.462 121.041 120.570 0.015 0.000 2.603 197 I HA 0.890 5.061 4.170 0.000 0.000 0.300 197 I C -0.990 175.151 176.117 0.041 0.000 1.017 197 I CA -1.024 60.303 61.300 0.044 0.000 1.098 197 I CB 2.164 40.186 38.000 0.035 0.000 1.279 197 I HN 0.417 nan 8.210 nan 0.000 0.437 198 V N 5.855 125.818 119.914 0.082 0.000 2.407 198 V HA 0.557 4.677 4.120 0.000 0.000 0.291 198 V C 0.157 176.332 176.094 0.134 0.000 1.018 198 V CA -0.424 61.918 62.300 0.070 0.000 0.842 198 V CB 1.282 33.167 31.823 0.104 0.000 0.996 198 V HN 0.849 nan 8.190 nan 0.000 0.426 199 R N 2.069 122.592 120.500 0.037 0.000 3.234 199 R HA 0.617 4.957 4.340 0.000 0.000 0.223 199 R C -0.568 175.746 176.300 0.024 0.000 1.644 199 R CA -0.946 55.183 56.100 0.049 0.000 1.009 199 R CB 1.248 31.544 30.300 -0.007 0.000 1.959 199 R HN 0.689 nan 8.270 nan 0.000 0.534 200 E N 1.208 121.420 120.200 0.021 0.000 2.113 200 E HA 0.197 4.547 4.350 0.000 0.000 0.273 200 E C -0.909 175.685 176.600 -0.010 0.000 0.924 200 E CA -0.350 56.060 56.400 0.017 0.000 0.764 200 E CB 1.316 31.047 29.700 0.053 0.000 1.104 200 E HN 0.377 nan 8.360 nan 0.000 0.406 201 T N 3.309 117.844 114.554 -0.033 0.000 2.680 201 T HA 0.091 4.441 4.350 0.000 0.000 0.314 201 T C -0.015 174.678 174.700 -0.012 0.000 1.045 201 T CA -0.143 61.940 62.100 -0.029 0.000 1.025 201 T CB 0.333 69.176 68.868 -0.042 0.000 1.000 201 T HN 0.273 nan 8.240 nan 0.000 0.535 202 K N 0.918 121.313 120.400 -0.010 0.000 2.533 202 K HA 0.261 4.581 4.320 0.000 0.000 0.207 202 K C 0.670 177.267 176.600 -0.004 0.000 1.052 202 K CA -0.413 55.873 56.287 -0.002 0.000 1.030 202 K CB 0.929 33.429 32.500 0.001 0.000 1.522 202 K HN 0.430 nan 8.250 nan 0.000 0.543 203 K N 0.790 121.187 120.400 -0.004 0.000 2.062 203 K HA 0.135 4.455 4.320 0.000 0.000 0.205 203 K C 0.204 176.804 176.600 0.000 0.000 1.051 203 K CA 1.220 57.504 56.287 -0.004 0.000 0.941 203 K CB 0.339 32.836 32.500 -0.005 0.000 0.719 203 K HN 0.292 nan 8.250 nan 0.000 0.440 204 A N 0.000 122.822 122.820 0.004 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.006 0.000 0.836 204 A CB 0.000 19.004 19.000 0.006 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486