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 1il3_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.218 176.117 0.168 0.000 1.063 1 I CA 0.000 61.366 61.300 0.111 0.000 1.566 1 I CB 0.000 38.044 38.000 0.073 0.000 1.214 2 F N 5.553 125.510 119.950 0.010 0.000 2.399 2 F HA 0.639 4.355 4.527 -1.351 0.000 0.342 2 F C -1.817 173.966 175.800 -0.028 0.000 1.106 2 F CA -2.349 55.654 58.000 0.004 0.000 1.196 2 F CB 0.826 39.841 39.000 0.025 0.000 1.163 2 F HN 0.406 nan 8.300 nan 0.000 0.547 3 P HA -0.075 nan 4.420 nan 0.000 0.247 3 P C -0.932 176.194 177.300 -0.290 0.000 1.147 3 P CA 0.308 63.201 63.100 -0.344 0.000 0.964 3 P CB -0.078 31.359 31.700 -0.439 0.000 0.944 4 K N 0.842 121.144 120.400 -0.164 0.000 6.451 4 K HA -0.164 3.346 4.320 -1.351 0.000 0.695 4 K C -0.184 176.307 176.600 -0.181 0.000 1.739 4 K CA 0.576 56.771 56.287 -0.153 0.000 1.661 4 K CB -1.485 30.903 32.500 -0.187 0.000 1.886 4 K HN 0.443 nan 8.250 nan 0.000 0.334 5 Q N 2.030 121.799 119.800 -0.051 0.000 2.311 5 Q HA 0.191 3.720 4.340 -1.351 0.000 0.272 5 Q C -0.321 175.679 176.000 -0.000 0.000 1.012 5 Q CA 0.287 56.103 55.803 0.023 0.000 0.891 5 Q CB 0.279 29.079 28.738 0.104 0.000 1.201 5 Q HN 0.309 nan 8.270 nan 0.000 0.391 6 Y N 3.825 124.203 120.300 0.131 0.000 2.683 6 Y HA 0.034 3.776 4.550 -1.347 0.000 0.340 6 Y C -1.512 174.455 175.900 0.112 0.000 1.245 6 Y CA -1.433 56.739 58.100 0.120 0.000 1.485 6 Y CB -0.213 38.334 38.460 0.145 0.000 1.328 6 Y HN 0.549 nan 8.280 nan 0.000 0.603 7 P HA -0.027 nan 4.420 nan 0.000 0.263 7 P C -0.669 176.747 177.300 0.193 0.000 1.195 7 P CA 0.479 63.685 63.100 0.176 0.000 0.762 7 P CB 0.442 32.227 31.700 0.141 0.000 0.799 8 I N 4.978 125.651 120.570 0.170 0.000 2.359 8 I HA 0.380 3.739 4.170 -1.351 0.000 0.294 8 I C 0.821 177.038 176.117 0.167 0.000 0.987 8 I CA -0.813 60.594 61.300 0.179 0.000 1.225 8 I CB 0.833 38.932 38.000 0.165 0.000 1.366 8 I HN 0.273 nan 8.210 nan 0.000 0.466 9 I N 5.977 126.664 120.570 0.195 0.000 2.410 9 I HA 0.281 3.640 4.170 -1.351 0.000 0.286 9 I C -0.238 176.034 176.117 0.259 0.000 1.009 9 I CA -0.504 60.928 61.300 0.221 0.000 1.111 9 I CB 1.396 39.537 38.000 0.236 0.000 1.262 9 I HN 0.515 nan 8.210 nan 0.000 0.443 10 N N 5.644 124.475 118.700 0.217 0.000 2.495 10 N HA 0.706 4.635 4.740 -1.351 0.000 0.280 10 N C -1.122 174.511 175.510 0.206 0.000 1.168 10 N CA -0.207 52.948 53.050 0.175 0.000 0.978 10 N CB 1.410 39.958 38.487 0.103 0.000 1.191 10 N HN 0.430 nan 8.380 nan 0.000 0.497 11 F N -0.403 119.471 119.950 -0.128 0.000 2.703 11 F HA 0.512 4.231 4.527 -1.346 0.000 0.308 11 F C -1.381 174.282 175.800 -0.229 0.000 1.126 11 F CA -0.443 57.372 58.000 -0.308 0.000 0.959 11 F CB 1.684 40.133 39.000 -0.918 0.000 1.297 11 F HN 0.332 nan 8.300 nan 0.000 0.441 12 T N 1.831 115.669 114.554 -1.194 0.000 3.071 12 T HA 0.342 3.881 4.350 -1.351 0.000 0.311 12 T C 0.389 174.488 174.700 -1.001 0.000 1.042 12 T CA 0.195 61.797 62.100 -0.830 0.000 1.028 12 T CB 1.118 69.719 68.868 -0.446 0.000 1.068 12 T HN 0.880 nan 8.240 nan 0.000 0.451 13 T N 1.931 116.103 114.554 -0.637 0.000 3.118 13 T HA 0.192 3.731 4.350 -1.351 0.000 0.260 13 T C 2.242 176.733 174.700 -0.349 0.000 1.139 13 T CA 0.756 62.617 62.100 -0.397 0.000 1.085 13 T CB -0.246 68.532 68.868 -0.150 0.000 0.934 13 T HN 0.707 nan 8.240 nan 0.000 0.518 14 A N 2.261 124.790 122.820 -0.484 0.000 1.881 14 A HA 0.184 3.694 4.320 -1.351 0.000 0.219 14 A C 2.055 179.250 177.584 -0.649 0.000 1.215 14 A CA 1.499 53.014 52.037 -0.870 0.000 0.648 14 A CB -1.196 17.351 19.000 -0.754 0.000 0.832 14 A HN 0.784 nan 8.150 nan 0.000 0.455 15 G N -1.716 106.856 108.800 -0.379 0.000 4.904 15 G HA2 0.541 3.691 3.960 -1.351 0.000 0.265 15 G HA3 0.541 3.691 3.960 -1.351 0.000 0.265 15 G C -0.045 174.766 174.900 -0.148 0.000 1.227 15 G CA 0.425 45.403 45.100 -0.204 0.000 0.926 15 G HN 0.786 nan 8.290 nan 0.000 0.581 16 A N 1.292 124.021 122.820 -0.153 0.000 2.488 16 A HA 0.673 4.183 4.320 -1.351 0.000 0.249 16 A C 0.858 178.444 177.584 0.003 0.000 1.083 16 A CA 0.636 52.633 52.037 -0.068 0.000 0.768 16 A CB 0.201 19.181 19.000 -0.032 0.000 1.017 16 A HN 0.936 nan 8.150 nan 0.000 0.496 17 T N -1.062 113.527 114.554 0.057 0.000 2.901 17 T HA 0.463 4.003 4.350 -1.351 0.000 0.293 17 T C 0.914 175.681 174.700 0.113 0.000 1.084 17 T CA -0.157 61.974 62.100 0.052 0.000 1.008 17 T CB 0.948 69.836 68.868 0.033 0.000 1.170 17 T HN 0.404 nan 8.240 nan 0.000 0.509 18 V N 1.128 121.086 119.914 0.074 0.000 2.324 18 V HA -0.223 3.087 4.120 -1.351 0.000 0.250 18 V C 2.982 179.172 176.094 0.160 0.000 1.060 18 V CA 2.300 64.668 62.300 0.115 0.000 1.042 18 V CB -0.938 30.908 31.823 0.038 0.000 0.650 18 V HN 0.988 nan 8.190 nan 0.000 0.450 19 Q N 0.583 120.447 119.800 0.108 0.000 2.002 19 Q HA -0.246 3.283 4.340 -1.351 0.000 0.204 19 Q C 2.562 178.646 176.000 0.141 0.000 0.988 19 Q CA 2.749 58.611 55.803 0.099 0.000 0.843 19 Q CB -0.254 28.523 28.738 0.065 0.000 0.908 19 Q HN 0.794 nan 8.270 nan 0.000 0.420 20 S N -0.336 115.464 115.700 0.166 0.000 2.370 20 S HA -0.233 3.427 4.470 -1.351 0.000 0.226 20 S C 1.943 176.765 174.600 0.371 0.000 1.033 20 S CA 1.382 59.718 58.200 0.227 0.000 1.011 20 S CB -1.019 62.292 63.200 0.185 0.000 0.852 20 S HN 0.580 nan 8.310 nan 0.000 0.457 21 Y N 3.106 123.566 120.300 0.266 0.000 2.145 21 Y HA -0.098 3.638 4.550 -1.358 0.000 0.286 21 Y C 2.606 178.606 175.900 0.168 0.000 1.145 21 Y CA 1.784 60.037 58.100 0.255 0.000 1.148 21 Y CB -1.169 37.395 38.460 0.174 0.000 0.981 21 Y HN 0.309 nan 8.280 nan 0.000 0.507 22 T N 1.101 115.680 114.554 0.042 0.000 2.684 22 T HA -0.205 3.334 4.350 -1.351 0.000 0.267 22 T C 1.660 176.316 174.700 -0.073 0.000 1.036 22 T CA 1.597 63.648 62.100 -0.083 0.000 1.148 22 T CB -0.350 68.528 68.868 0.017 0.000 0.863 22 T HN 0.413 nan 8.240 nan 0.000 0.436 23 N N 0.998 119.721 118.700 0.038 0.000 2.069 23 N HA -0.086 3.844 4.740 -1.351 0.000 0.191 23 N C 1.602 177.154 175.510 0.071 0.000 1.031 23 N CA 0.991 54.078 53.050 0.062 0.000 0.852 23 N CB -0.694 37.863 38.487 0.116 0.000 1.018 23 N HN 0.340 nan 8.380 nan 0.000 0.423 24 F N 2.575 122.487 119.950 -0.062 0.000 2.043 24 F HA -0.165 3.549 4.527 -1.355 0.000 0.297 24 F C 2.098 177.770 175.800 -0.213 0.000 1.121 24 F CA 1.165 59.092 58.000 -0.121 0.000 1.199 24 F CB -0.498 38.331 39.000 -0.285 0.000 0.968 24 F HN -0.125 nan 8.300 nan 0.000 0.478 25 I N 0.674 120.881 120.570 -0.604 0.000 2.286 25 I HA -0.264 3.096 4.170 -1.351 0.000 0.248 25 I C 2.554 178.451 176.117 -0.366 0.000 1.115 25 I CA 1.318 62.226 61.300 -0.654 0.000 1.392 25 I CB -1.401 36.244 38.000 -0.592 0.000 1.065 25 I HN 0.241 nan 8.210 nan 0.000 0.418 26 R N 0.776 121.142 120.500 -0.224 0.000 2.097 26 R HA -0.189 3.341 4.340 -1.351 0.000 0.236 26 R C 2.397 178.633 176.300 -0.107 0.000 1.135 26 R CA 1.874 57.900 56.100 -0.123 0.000 0.934 26 R CB -0.555 29.709 30.300 -0.060 0.000 0.846 26 R HN 0.382 nan 8.270 nan 0.000 0.431 27 A N 0.734 123.500 122.820 -0.089 0.000 1.892 27 A HA -0.163 3.346 4.320 -1.351 0.000 0.218 27 A C 2.430 179.964 177.584 -0.083 0.000 1.188 27 A CA 1.868 53.878 52.037 -0.045 0.000 0.631 27 A CB -0.759 18.255 19.000 0.023 0.000 0.822 27 A HN 0.154 nan 8.150 nan 0.000 0.447 28 V N -0.021 119.775 119.914 -0.197 0.000 2.255 28 V HA -0.328 2.981 4.120 -1.351 0.000 0.247 28 V C 2.652 178.667 176.094 -0.131 0.000 1.051 28 V CA 2.442 64.620 62.300 -0.203 0.000 1.018 28 V CB -0.904 30.677 31.823 -0.404 0.000 0.641 28 V HN 0.546 nan 8.190 nan 0.000 0.445 29 R N 0.240 120.653 120.500 -0.144 0.000 2.083 29 R HA -0.117 3.413 4.340 -1.351 0.000 0.237 29 R C 2.407 178.679 176.300 -0.046 0.000 1.137 29 R CA 1.541 57.588 56.100 -0.088 0.000 0.951 29 R CB -0.871 29.377 30.300 -0.086 0.000 0.851 29 R HN 0.595 nan 8.270 nan 0.000 0.434 30 G N -0.020 108.755 108.800 -0.042 0.000 2.559 30 G HA2 -0.212 2.937 3.960 -1.351 0.000 0.216 30 G HA3 -0.212 2.937 3.960 -1.351 0.000 0.216 30 G C 1.466 176.364 174.900 -0.003 0.000 1.126 30 G CA 0.160 45.251 45.100 -0.016 0.000 0.778 30 G HN 0.125 nan 8.290 nan 0.000 0.543 31 R N -0.760 119.737 120.500 -0.005 0.000 2.237 31 R HA 0.401 3.930 4.340 -1.351 0.000 0.195 31 R C 2.296 178.605 176.300 0.016 0.000 0.956 31 R CA 0.212 56.322 56.100 0.016 0.000 1.029 31 R CB -0.121 30.197 30.300 0.030 0.000 0.972 31 R HN 0.359 nan 8.270 nan 0.000 0.493 32 L N -0.439 120.785 121.223 0.002 0.000 2.121 32 L HA 0.147 3.677 4.340 -1.351 0.000 0.200 32 L C 0.689 177.566 176.870 0.010 0.000 1.077 32 L CA 0.735 55.579 54.840 0.007 0.000 0.766 32 L CB -0.627 41.434 42.059 0.003 0.000 0.931 32 L HN 0.108 nan 8.230 nan 0.000 0.452 33 T N -2.296 112.264 114.554 0.011 0.000 2.916 33 T HA 0.024 3.564 4.350 -1.351 0.000 0.303 33 T C 1.025 175.730 174.700 0.008 0.000 1.025 33 T CA -0.251 61.859 62.100 0.016 0.000 1.142 33 T CB 1.066 69.945 68.868 0.018 0.000 0.947 33 T HN 0.117 nan 8.240 nan 0.000 0.544 34 T N 1.974 116.531 114.554 0.004 0.000 3.007 34 T HA 0.213 3.752 4.350 -1.351 0.000 0.270 34 T C 1.886 176.586 174.700 0.001 0.000 1.107 34 T CA 0.934 63.031 62.100 -0.004 0.000 1.118 34 T CB -0.708 68.151 68.868 -0.015 0.000 0.889 34 T HN 1.247 nan 8.240 nan 0.000 0.506 35 G N 1.232 110.036 108.800 0.007 0.000 3.400 35 G HA2 -0.121 3.028 3.960 -1.351 0.000 0.209 35 G HA3 -0.121 3.028 3.960 -1.351 0.000 0.209 35 G C 0.487 175.393 174.900 0.010 0.000 1.411 35 G CA -0.018 45.087 45.100 0.009 0.000 0.917 35 G HN 0.898 nan 8.290 nan 0.000 0.570 36 A N 0.094 122.917 122.820 0.004 0.000 2.275 36 A HA 0.591 4.100 4.320 -1.351 0.000 0.282 36 A C 0.820 178.405 177.584 0.002 0.000 1.275 36 A CA 1.533 53.570 52.037 0.001 0.000 0.842 36 A CB -0.135 18.861 19.000 -0.006 0.000 1.280 36 A HN 2.064 nan 8.150 nan 0.000 0.508 37 D N -2.207 118.190 120.400 -0.004 0.000 3.187 37 D HA -0.053 3.777 4.640 -1.351 0.000 0.244 37 D C -0.498 175.809 176.300 0.012 0.000 1.114 37 D CA 1.083 55.087 54.000 0.008 0.000 0.920 37 D CB -1.602 39.215 40.800 0.029 0.000 0.970 37 D HN 1.418 nan 8.370 nan 0.000 0.418 38 V N 0.472 120.382 119.914 -0.007 0.000 2.487 38 V HA 0.857 4.167 4.120 -1.351 0.000 0.298 38 V C -0.038 176.038 176.094 -0.029 0.000 1.028 38 V CA -0.904 61.396 62.300 -0.000 0.000 0.860 38 V CB 2.092 33.920 31.823 0.007 0.000 0.991 38 V HN 0.217 nan 8.190 nan 0.000 0.427 39 R N 3.645 124.142 120.500 -0.005 0.000 2.295 39 R HA 0.475 4.005 4.340 -1.351 0.000 0.324 39 R C -0.036 176.300 176.300 0.061 0.000 0.968 39 R CA -0.577 55.497 56.100 -0.045 0.000 0.837 39 R CB 0.202 30.533 30.300 0.053 0.000 1.133 39 R HN 1.058 nan 8.270 nan 0.000 0.450 40 H N 2.414 121.494 119.070 0.017 0.000 2.692 40 H HA -0.202 3.543 4.556 -1.351 0.000 0.316 40 H C -0.188 175.160 175.328 0.033 0.000 1.176 40 H CA 1.002 57.066 56.048 0.028 0.000 1.142 40 H CB -1.091 28.694 29.762 0.039 0.000 1.475 40 H HN 0.893 nan 8.280 nan 0.000 0.423 41 E N -2.400 117.852 120.200 0.086 0.000 3.916 41 E HA -0.226 3.314 4.350 -1.351 0.000 0.331 41 E C 0.007 176.652 176.600 0.074 0.000 0.729 41 E CA 1.191 57.635 56.400 0.074 0.000 1.222 41 E CB -0.751 28.997 29.700 0.080 0.000 1.633 41 E HN 0.570 nan 8.360 nan 0.000 0.437 42 I N 1.471 122.094 120.570 0.088 0.000 2.339 42 I HA 0.293 3.652 4.170 -1.351 0.000 0.290 42 I C -2.370 173.781 176.117 0.057 0.000 0.994 42 I CA -2.293 59.053 61.300 0.077 0.000 1.191 42 I CB 1.112 39.167 38.000 0.093 0.000 1.343 42 I HN -0.264 nan 8.210 nan 0.000 0.458 43 P HA 0.077 nan 4.420 nan 0.000 0.268 43 P C -0.732 176.595 177.300 0.046 0.000 1.204 43 P CA -0.054 63.070 63.100 0.040 0.000 0.768 43 P CB 0.722 32.443 31.700 0.035 0.000 0.842 44 V N 4.504 124.447 119.914 0.048 0.000 2.547 44 V HA 0.230 3.540 4.120 -1.351 0.000 0.299 44 V C 0.351 176.491 176.094 0.077 0.000 1.040 44 V CA -0.855 61.483 62.300 0.062 0.000 0.913 44 V CB 1.455 33.325 31.823 0.078 0.000 0.992 44 V HN 0.332 nan 8.190 nan 0.000 0.449 45 L N 6.867 128.148 121.223 0.097 0.000 2.439 45 L HA 0.331 3.861 4.340 -1.351 0.000 0.269 45 L C -1.836 175.066 176.870 0.053 0.000 1.179 45 L CA -1.383 53.509 54.840 0.087 0.000 0.828 45 L CB -0.033 42.110 42.059 0.139 0.000 1.106 45 L HN 0.468 nan 8.230 nan 0.000 0.467 46 P HA -0.025 nan 4.420 nan 0.000 0.266 46 P C -0.674 176.518 177.300 -0.180 0.000 1.195 46 P CA -0.364 62.675 63.100 -0.101 0.000 0.768 46 P CB 0.392 32.037 31.700 -0.091 0.000 0.838 47 N N 2.305 120.759 118.700 -0.410 0.000 2.475 47 N HA -0.026 3.904 4.740 -1.351 0.000 0.267 47 N C 1.606 176.951 175.510 -0.275 0.000 1.169 47 N CA -0.208 52.517 53.050 -0.541 0.000 0.947 47 N CB 0.456 38.305 38.487 -1.062 0.000 1.061 47 N HN 0.297 nan 8.380 nan 0.000 0.466 48 R N 2.455 122.852 120.500 -0.170 0.000 2.096 48 R HA -0.106 3.424 4.340 -1.351 0.000 0.235 48 R C 1.356 177.582 176.300 -0.123 0.000 1.127 48 R CA 1.319 57.340 56.100 -0.130 0.000 0.968 48 R CB -0.878 29.369 30.300 -0.088 0.000 0.861 48 R HN 0.323 nan 8.270 nan 0.000 0.440 49 V N 1.407 121.250 119.914 -0.119 0.000 2.231 49 V HA -0.223 3.086 4.120 -1.351 0.000 0.250 49 V C 2.162 178.197 176.094 -0.098 0.000 1.058 49 V CA 2.202 64.446 62.300 -0.093 0.000 1.022 49 V CB -0.851 30.924 31.823 -0.080 0.000 0.640 49 V HN 0.725 nan 8.190 nan 0.000 0.445 50 G N -0.758 107.968 108.800 -0.124 0.000 3.609 50 G HA2 0.363 3.513 3.960 -1.351 0.000 0.280 50 G HA3 0.363 3.513 3.960 -1.351 0.000 0.280 50 G C -0.193 174.641 174.900 -0.110 0.000 1.155 50 G CA -0.201 44.835 45.100 -0.106 0.000 0.876 50 G HN 0.303 nan 8.290 nan 0.000 0.535 51 L N 2.689 123.841 121.223 -0.118 0.000 2.257 51 L HA 0.475 4.005 4.340 -1.351 0.000 0.290 51 L C -1.858 174.948 176.870 -0.107 0.000 1.044 51 L CA -2.442 52.327 54.840 -0.119 0.000 0.810 51 L CB 1.131 43.104 42.059 -0.144 0.000 1.193 51 L HN -0.073 nan 8.230 nan 0.000 0.425 52 P HA 0.135 nan 4.420 nan 0.000 0.271 52 P C 1.261 178.512 177.300 -0.082 0.000 1.218 52 P CA -0.215 62.835 63.100 -0.083 0.000 0.780 52 P CB 1.045 32.700 31.700 -0.073 0.000 0.901 53 I N 1.357 121.871 120.570 -0.094 0.000 2.185 53 I HA -0.356 3.003 4.170 -1.351 0.000 0.246 53 I C 2.244 178.418 176.117 0.095 0.000 1.088 53 I CA 1.877 63.134 61.300 -0.072 0.000 1.347 53 I CB -0.883 36.953 38.000 -0.273 0.000 1.041 53 I HN 0.465 nan 8.210 nan 0.000 0.415 54 N N 1.158 119.857 118.700 -0.001 0.000 2.223 54 N HA -0.244 3.686 4.740 -1.351 0.000 0.185 54 N C 1.502 177.056 175.510 0.073 0.000 1.016 54 N CA 1.301 54.323 53.050 -0.046 0.000 0.863 54 N CB -0.412 37.987 38.487 -0.147 0.000 0.983 54 N HN 0.453 nan 8.380 nan 0.000 0.429 55 Q N -0.630 119.201 119.800 0.050 0.000 2.201 55 Q HA 0.258 3.788 4.340 -1.351 0.000 0.217 55 Q C 1.205 177.199 176.000 -0.010 0.000 0.860 55 Q CA -0.278 55.550 55.803 0.042 0.000 0.984 55 Q CB 0.524 29.250 28.738 -0.021 0.000 1.095 55 Q HN 0.093 nan 8.270 nan 0.000 0.477 56 R N -0.776 119.707 120.500 -0.028 0.000 2.112 56 R HA 0.189 3.719 4.340 -1.351 0.000 0.216 56 R C -0.431 175.416 176.300 -0.754 0.000 1.080 56 R CA 0.758 56.578 56.100 -0.467 0.000 0.996 56 R CB 0.447 30.311 30.300 -0.726 0.000 0.902 56 R HN 0.118 nan 8.270 nan 0.000 0.449 57 F N -0.923 118.967 119.950 -0.099 0.000 2.579 57 F HA 0.469 4.183 4.527 -1.355 0.000 0.324 57 F C -0.244 175.503 175.800 -0.088 0.000 1.058 57 F CA -1.220 56.634 58.000 -0.244 0.000 0.944 57 F CB 1.210 39.854 39.000 -0.592 0.000 1.245 57 F HN -0.330 nan 8.300 nan 0.000 0.477 58 I N 2.406 123.079 120.570 0.173 0.000 2.465 58 I HA 0.428 3.788 4.170 -1.351 0.000 0.291 58 I C -1.223 175.000 176.117 0.178 0.000 1.014 58 I CA -0.529 60.875 61.300 0.173 0.000 1.093 58 I CB 1.689 39.767 38.000 0.130 0.000 1.267 58 I HN 0.294 nan 8.210 nan 0.000 0.431 59 L N 7.095 128.441 121.223 0.205 0.000 2.282 59 L HA 0.519 4.049 4.340 -1.351 0.000 0.288 59 L C -0.447 176.571 176.870 0.246 0.000 1.033 59 L CA -0.427 54.557 54.840 0.240 0.000 0.807 59 L CB 1.544 43.770 42.059 0.278 0.000 1.209 59 L HN 0.196 nan 8.230 nan 0.000 0.423 60 V N 3.243 123.316 119.914 0.266 0.000 2.311 60 V HA 0.296 3.605 4.120 -1.351 0.000 0.275 60 V C 0.222 176.468 176.094 0.253 0.000 1.022 60 V CA -0.744 61.727 62.300 0.284 0.000 0.830 60 V CB 1.087 33.100 31.823 0.316 0.000 1.012 60 V HN 0.599 nan 8.190 nan 0.000 0.452 61 E N 4.478 124.811 120.200 0.221 0.000 2.105 61 E HA 0.267 3.807 4.350 -1.351 0.000 0.285 61 E C -1.300 175.377 176.600 0.129 0.000 1.055 61 E CA -0.571 55.926 56.400 0.162 0.000 0.843 61 E CB 1.295 31.076 29.700 0.136 0.000 1.067 61 E HN 0.382 nan 8.360 nan 0.000 0.398 62 L N 3.464 124.750 121.223 0.105 0.000 2.272 62 L HA 0.266 3.796 4.340 -1.351 0.000 0.289 62 L C -0.013 176.857 176.870 0.001 0.000 1.032 62 L CA -0.142 54.739 54.840 0.068 0.000 0.810 62 L CB 1.541 43.655 42.059 0.092 0.000 1.205 62 L HN 0.300 nan 8.230 nan 0.000 0.422 63 S N 3.206 118.867 115.700 -0.065 0.000 2.608 63 S HA 0.526 4.186 4.470 -1.351 0.000 0.291 63 S C -0.343 174.176 174.600 -0.134 0.000 1.146 63 S CA -0.744 57.394 58.200 -0.104 0.000 1.043 63 S CB 1.576 64.703 63.200 -0.121 0.000 1.037 63 S HN 0.638 nan 8.310 nan 0.000 0.520 64 N N -0.474 118.153 118.700 -0.121 0.000 2.362 64 N HA 0.188 4.118 4.740 -1.351 0.000 0.299 64 N C -0.002 175.479 175.510 -0.048 0.000 1.170 64 N CA -0.495 52.502 53.050 -0.089 0.000 0.825 64 N CB 0.846 39.289 38.487 -0.074 0.000 1.299 64 N HN 0.639 nan 8.380 nan 0.000 0.502 65 H N 1.668 120.676 119.070 -0.103 0.000 2.560 65 H HA 0.080 3.826 4.556 -1.351 0.000 0.283 65 H C 0.295 175.579 175.328 -0.073 0.000 1.028 65 H CA 0.940 56.935 56.048 -0.088 0.000 1.221 65 H CB 0.127 29.845 29.762 -0.074 0.000 1.363 65 H HN 0.540 nan 8.280 nan 0.000 0.594 66 A N 0.214 123.069 122.820 0.058 0.000 2.676 66 A HA 0.296 3.806 4.320 -1.351 0.000 0.297 66 A C 0.334 177.887 177.584 -0.051 0.000 1.132 66 A CA 0.171 52.208 52.037 -0.001 0.000 0.972 66 A CB 0.093 19.090 19.000 -0.005 0.000 1.197 66 A HN 0.239 nan 8.150 nan 0.000 0.524 67 E N -0.787 119.377 120.200 -0.061 0.000 2.340 67 E HA -0.162 3.378 4.350 -1.351 0.000 0.240 67 E C -0.808 175.660 176.600 -0.218 0.000 1.154 67 E CA 0.656 56.993 56.400 -0.104 0.000 0.717 67 E CB -2.102 27.557 29.700 -0.069 0.000 1.250 67 E HN 0.657 nan 8.360 nan 0.000 0.386 68 L N -0.318 120.737 121.223 -0.279 0.000 2.341 68 L HA 0.758 4.287 4.340 -1.351 0.000 0.267 68 L C 0.082 176.771 176.870 -0.301 0.000 1.009 68 L CA -1.053 53.468 54.840 -0.533 0.000 0.819 68 L CB 2.338 44.022 42.059 -0.626 0.000 1.323 68 L HN -0.005 nan 8.230 nan 0.000 0.425 69 S N 0.828 116.380 115.700 -0.246 0.000 2.546 69 S HA 0.674 4.333 4.470 -1.351 0.000 0.272 69 S C -1.046 173.598 174.600 0.074 0.000 1.140 69 S CA -0.515 57.654 58.200 -0.051 0.000 0.920 69 S CB 2.544 65.729 63.200 -0.026 0.000 1.083 69 S HN 0.251 nan 8.310 nan 0.000 0.476 70 V N 2.604 122.567 119.914 0.081 0.000 2.525 70 V HA 0.477 3.787 4.120 -1.351 0.000 0.299 70 V C -0.474 175.691 176.094 0.118 0.000 1.034 70 V CA -0.618 61.764 62.300 0.137 0.000 0.863 70 V CB 2.144 34.046 31.823 0.132 0.000 0.999 70 V HN 0.910 nan 8.190 nan 0.000 0.423 71 T N 6.521 121.123 114.554 0.081 0.000 2.832 71 T HA 0.529 4.068 4.350 -1.351 0.000 0.313 71 T C -0.181 174.638 174.700 0.198 0.000 1.035 71 T CA -0.268 61.901 62.100 0.114 0.000 0.950 71 T CB 0.442 69.352 68.868 0.069 0.000 0.984 71 T HN 0.217 nan 8.240 nan 0.000 0.486 72 L N 2.751 124.143 121.223 0.283 0.000 2.436 72 L HA 0.606 4.136 4.340 -1.351 0.000 0.265 72 L C 0.554 177.672 176.870 0.413 0.000 1.168 72 L CA -0.099 54.952 54.840 0.353 0.000 0.815 72 L CB 0.455 42.689 42.059 0.292 0.000 1.109 72 L HN 0.701 nan 8.230 nan 0.000 0.462 73 A N 3.943 127.006 122.820 0.405 0.000 2.285 73 A HA 0.632 4.142 4.320 -1.351 0.000 0.310 73 A C -1.061 176.681 177.584 0.264 0.000 1.266 73 A CA -0.503 51.698 52.037 0.274 0.000 0.832 73 A CB 0.256 19.341 19.000 0.142 0.000 1.163 73 A HN 0.451 nan 8.150 nan 0.000 0.499 74 L N 2.397 123.769 121.223 0.249 0.000 2.295 74 L HA 0.366 3.895 4.340 -1.351 0.000 0.285 74 L C -0.288 176.761 176.870 0.299 0.000 1.035 74 L CA -0.258 54.728 54.840 0.243 0.000 0.806 74 L CB 1.589 43.744 42.059 0.161 0.000 1.214 74 L HN 0.701 nan 8.230 nan 0.000 0.426 75 D N 2.286 122.867 120.400 0.302 0.000 2.317 75 D HA 0.095 3.925 4.640 -1.351 0.000 0.252 75 D C 1.115 177.447 176.300 0.052 0.000 1.174 75 D CA -0.251 53.858 54.000 0.182 0.000 0.866 75 D CB 1.840 42.769 40.800 0.214 0.000 1.127 75 D HN 0.270 nan 8.370 nan 0.000 0.467 76 V N 3.571 123.450 119.914 -0.059 0.000 2.332 76 V HA -0.281 3.028 4.120 -1.351 0.000 0.248 76 V C 2.582 178.676 176.094 0.001 0.000 1.055 76 V CA 2.423 64.705 62.300 -0.031 0.000 1.038 76 V CB -1.105 30.676 31.823 -0.070 0.000 0.651 76 V HN 0.798 nan 8.190 nan 0.000 0.450 77 T N -0.333 114.205 114.554 -0.027 0.000 2.929 77 T HA -0.159 3.381 4.350 -1.351 0.000 0.271 77 T C 1.157 175.941 174.700 0.141 0.000 1.085 77 T CA 1.677 63.791 62.100 0.023 0.000 1.125 77 T CB -0.340 68.512 68.868 -0.026 0.000 0.874 77 T HN 0.698 nan 8.240 nan 0.000 0.494 78 N N 0.035 118.839 118.700 0.173 0.000 1.997 78 N HA 0.313 4.243 4.740 -1.351 0.000 0.225 78 N C 0.573 176.159 175.510 0.127 0.000 1.383 78 N CA 0.258 53.499 53.050 0.318 0.000 0.770 78 N CB -0.094 38.595 38.487 0.336 0.000 1.178 78 N HN 0.632 nan 8.380 nan 0.000 0.515 79 A N 0.054 122.920 122.820 0.077 0.000 2.791 79 A HA -0.257 3.253 4.320 -1.351 0.000 0.292 79 A C -0.755 176.848 177.584 0.032 0.000 1.487 79 A CA 0.570 52.605 52.037 -0.002 0.000 0.760 79 A CB -2.804 16.104 19.000 -0.153 0.000 1.031 79 A HN 0.633 nan 8.150 nan 0.000 0.503 80 Y N -0.558 119.746 120.300 0.007 0.000 2.328 80 Y HA 0.489 4.234 4.550 -1.341 0.000 0.337 80 Y C 0.399 176.367 175.900 0.113 0.000 1.008 80 Y CA -0.369 57.745 58.100 0.023 0.000 1.129 80 Y CB 1.440 39.928 38.460 0.045 0.000 1.185 80 Y HN 0.312 nan 8.280 nan 0.000 0.476 81 V N 8.429 128.309 119.914 -0.056 0.000 2.397 81 V HA -0.016 3.294 4.120 -1.351 0.000 0.262 81 V C 0.914 177.233 176.094 0.375 0.000 1.047 81 V CA 0.412 62.811 62.300 0.165 0.000 1.003 81 V CB 0.094 32.012 31.823 0.158 0.000 1.037 81 V HN 0.880 nan 8.190 nan 0.000 0.480 82 V N 2.665 122.865 119.914 0.476 0.000 2.725 82 V HA 0.574 3.884 4.120 -1.351 0.000 0.247 82 V C 0.894 177.238 176.094 0.415 0.000 1.058 82 V CA 1.330 63.965 62.300 0.559 0.000 1.080 82 V CB -0.326 31.752 31.823 0.424 0.000 0.713 82 V HN 0.895 nan 8.190 nan 0.000 0.465 83 G N -0.625 108.347 108.800 0.286 0.000 2.489 83 G HA2 0.582 3.732 3.960 -1.351 0.000 0.305 83 G HA3 0.582 3.732 3.960 -1.351 0.000 0.305 83 G C -1.699 173.379 174.900 0.297 0.000 1.311 83 G CA -0.206 44.943 45.100 0.083 0.000 0.813 83 G HN 1.019 nan 8.290 nan 0.000 0.480 84 Y N -1.322 118.906 120.300 -0.121 0.000 2.656 84 Y HA 0.870 4.613 4.550 -1.345 0.000 0.334 84 Y C -0.954 174.591 175.900 -0.592 0.000 1.179 84 Y CA -1.635 56.365 58.100 -0.165 0.000 1.050 84 Y CB 1.410 39.878 38.460 0.013 0.000 1.308 84 Y HN 0.751 nan 8.280 nan 0.000 0.456 85 R N 1.938 121.917 120.500 -0.868 0.000 2.670 85 R HA 0.915 4.445 4.340 -1.351 0.000 0.289 85 R C -1.790 174.288 176.300 -0.370 0.000 0.965 85 R CA -0.882 54.662 56.100 -0.927 0.000 0.899 85 R CB 1.817 31.388 30.300 -1.216 0.000 1.173 85 R HN 1.169 nan 8.270 nan 0.000 0.456 86 A N 2.913 125.562 122.820 -0.286 0.000 2.522 86 A HA 0.559 4.069 4.320 -1.351 0.000 0.285 86 A C 0.508 178.026 177.584 -0.110 0.000 1.198 86 A CA 0.072 52.070 52.037 -0.064 0.000 0.742 86 A CB 0.956 19.968 19.000 0.020 0.000 1.176 86 A HN 1.076 nan 8.150 nan 0.000 0.444 87 G N 2.477 111.262 108.800 -0.025 0.000 3.729 87 G HA2 -0.370 2.780 3.960 -1.351 0.000 0.327 87 G HA3 -0.370 2.780 3.960 -1.351 0.000 0.327 87 G C 0.834 175.691 174.900 -0.071 0.000 1.293 87 G CA 1.030 46.117 45.100 -0.021 0.000 1.011 87 G HN 0.919 nan 8.290 nan 0.000 0.673 88 N N 0.989 119.630 118.700 -0.097 0.000 2.143 88 N HA 0.338 4.268 4.740 -1.351 0.000 0.222 88 N C -0.161 175.261 175.510 -0.147 0.000 1.264 88 N CA 0.796 53.785 53.050 -0.101 0.000 0.897 88 N CB 0.822 39.270 38.487 -0.065 0.000 1.092 88 N HN 0.429 nan 8.380 nan 0.000 0.516 89 S N -0.076 115.509 115.700 -0.193 0.000 2.549 89 S HA 0.825 4.485 4.470 -1.351 0.000 0.297 89 S C -0.549 173.720 174.600 -0.553 0.000 1.115 89 S CA -0.664 57.352 58.200 -0.306 0.000 1.059 89 S CB 2.197 65.272 63.200 -0.208 0.000 1.046 89 S HN 0.237 nan 8.310 nan 0.000 0.506 90 A N 2.170 124.547 122.820 -0.738 0.000 2.374 90 A HA 0.787 4.297 4.320 -1.351 0.000 0.305 90 A C -1.832 175.078 177.584 -1.123 0.000 1.053 90 A CA -0.588 50.924 52.037 -0.875 0.000 0.726 90 A CB 0.685 19.392 19.000 -0.488 0.000 1.229 90 A HN 0.754 nan 8.150 nan 0.000 0.431 91 Y N 0.625 120.315 120.300 -1.016 0.000 2.425 91 Y HA 0.701 4.441 4.550 -1.350 0.000 0.344 91 Y C -0.747 174.550 175.900 -1.006 0.000 0.969 91 Y CA -0.615 56.945 58.100 -0.901 0.000 1.052 91 Y CB 1.994 39.977 38.460 -0.797 0.000 1.215 91 Y HN 0.593 nan 8.280 nan 0.000 0.451 92 F N 1.722 121.466 119.950 -0.344 0.000 2.563 92 F HA 0.586 4.301 4.527 -1.353 0.000 0.316 92 F C -0.593 175.098 175.800 -0.181 0.000 1.076 92 F CA -1.230 56.640 58.000 -0.217 0.000 0.921 92 F CB 1.138 40.070 39.000 -0.113 0.000 1.209 92 F HN 0.239 nan 8.300 nan 0.000 0.462 93 F N -0.120 120.017 119.950 0.311 0.000 2.399 93 F HA 0.213 3.941 4.527 -1.331 0.000 0.313 93 F C 0.654 176.577 175.800 0.205 0.000 1.202 93 F CA -0.458 57.692 58.000 0.250 0.000 1.192 93 F CB 0.153 39.273 39.000 0.200 0.000 1.256 93 F HN 0.404 nan 8.300 nan 0.000 0.558 94 H N 3.501 122.746 119.070 0.292 0.000 2.878 94 H HA 0.218 3.962 4.556 -1.353 0.000 0.290 94 H C -2.184 173.239 175.328 0.158 0.000 1.065 94 H CA -2.040 54.109 56.048 0.168 0.000 1.477 94 H CB 0.193 30.032 29.762 0.129 0.000 1.484 94 H HN 0.167 nan 8.280 nan 0.000 0.504 95 P HA 0.021 nan 4.420 nan 0.000 0.272 95 P C -0.257 176.919 177.300 -0.207 0.000 1.240 95 P CA -0.265 62.740 63.100 -0.159 0.000 0.791 95 P CB 1.216 32.820 31.700 -0.159 0.000 0.978 96 D N -0.411 119.926 120.400 -0.106 0.000 2.354 96 D HA 0.032 3.861 4.640 -1.351 0.000 0.209 96 D C 0.465 176.729 176.300 -0.059 0.000 1.015 96 D CA 0.931 54.893 54.000 -0.063 0.000 0.867 96 D CB -0.028 40.743 40.800 -0.050 0.000 0.933 96 D HN 0.542 nan 8.370 nan 0.000 0.520 97 N N -1.300 117.354 118.700 -0.076 0.000 2.927 97 N HA -0.032 3.898 4.740 -1.351 0.000 0.248 97 N C 0.373 175.850 175.510 -0.055 0.000 1.443 97 N CA -0.652 52.366 53.050 -0.052 0.000 0.870 97 N CB 1.046 39.511 38.487 -0.036 0.000 1.444 97 N HN -0.339 nan 8.380 nan 0.000 0.519 98 Q N 0.374 120.152 119.800 -0.037 0.000 2.135 98 Q HA -0.193 3.337 4.340 -1.351 0.000 0.204 98 Q C 0.518 176.505 176.000 -0.021 0.000 0.981 98 Q CA 2.063 57.848 55.803 -0.030 0.000 0.856 98 Q CB -0.182 28.546 28.738 -0.017 0.000 0.902 98 Q HN 0.794 nan 8.270 nan 0.000 0.425 99 E N 0.561 120.751 120.200 -0.017 0.000 2.049 99 E HA -0.199 3.340 4.350 -1.351 0.000 0.198 99 E C 1.846 178.451 176.600 0.008 0.000 1.007 99 E CA 1.510 57.906 56.400 -0.006 0.000 0.809 99 E CB -0.076 29.615 29.700 -0.015 0.000 0.749 99 E HN 0.447 nan 8.360 nan 0.000 0.450 100 D N 0.427 120.825 120.400 -0.003 0.000 2.117 100 D HA -0.119 3.711 4.640 -1.351 0.000 0.197 100 D C 1.935 178.239 176.300 0.007 0.000 0.987 100 D CA 1.279 55.293 54.000 0.022 0.000 0.829 100 D CB -0.371 40.425 40.800 -0.006 0.000 0.961 100 D HN 0.178 nan 8.370 nan 0.000 0.460 101 A N 1.302 124.097 122.820 -0.043 0.000 1.908 101 A HA -0.225 3.285 4.320 -1.351 0.000 0.218 101 A C 2.115 179.662 177.584 -0.062 0.000 1.181 101 A CA 1.723 53.711 52.037 -0.082 0.000 0.627 101 A CB -0.497 18.448 19.000 -0.091 0.000 0.818 101 A HN 0.153 nan 8.150 nan 0.000 0.445 102 E N 0.403 120.599 120.200 -0.005 0.000 2.150 102 E HA -0.127 3.412 4.350 -1.351 0.000 0.193 102 E C 2.069 178.768 176.600 0.164 0.000 0.985 102 E CA 1.281 57.709 56.400 0.046 0.000 0.814 102 E CB -0.283 29.452 29.700 0.059 0.000 0.752 102 E HN 0.485 nan 8.360 nan 0.000 0.466 103 A N 0.679 123.604 122.820 0.175 0.000 1.930 103 A HA -0.072 3.437 4.320 -1.351 0.000 0.215 103 A C 2.160 179.887 177.584 0.239 0.000 1.176 103 A CA 0.839 53.075 52.037 0.331 0.000 0.632 103 A CB -0.430 18.783 19.000 0.355 0.000 0.819 103 A HN 0.238 nan 8.150 nan 0.000 0.445 104 I N 1.132 121.672 120.570 -0.050 0.000 2.335 104 I HA -0.220 3.140 4.170 -1.351 0.000 0.251 104 I C 2.596 178.384 176.117 -0.547 0.000 1.129 104 I CA 2.066 63.110 61.300 -0.427 0.000 1.402 104 I CB -0.584 37.119 38.000 -0.495 0.000 1.069 104 I HN 0.525 nan 8.210 nan 0.000 0.424 105 T N -2.815 111.522 114.554 -0.361 0.000 3.139 105 T HA -0.164 3.376 4.350 -1.351 0.000 0.267 105 T C 1.493 175.915 174.700 -0.463 0.000 1.164 105 T CA 1.182 63.022 62.100 -0.433 0.000 1.075 105 T CB -0.639 67.997 68.868 -0.386 0.000 0.904 105 T HN 0.472 nan 8.240 nan 0.000 0.540 106 H N -0.344 118.636 119.070 -0.150 0.000 2.648 106 H HA 0.325 4.070 4.556 -1.351 0.000 0.265 106 H C 0.299 175.548 175.328 -0.131 0.000 0.961 106 H CA -0.399 55.666 56.048 0.027 0.000 1.185 106 H CB 0.413 30.359 29.762 0.307 0.000 1.449 106 H HN 0.294 nan 8.280 nan 0.000 0.523 107 L N 1.530 122.574 121.223 -0.298 0.000 2.331 107 L HA 0.042 3.572 4.340 -1.351 0.000 0.278 107 L C 0.125 176.815 176.870 -0.300 0.000 1.106 107 L CA -0.008 54.508 54.840 -0.542 0.000 0.824 107 L CB -0.517 41.112 42.059 -0.716 0.000 1.142 107 L HN 0.199 nan 8.230 nan 0.000 0.443 108 F N 0.560 120.509 119.950 -0.002 0.000 2.943 108 F HA -0.244 3.470 4.527 -1.354 0.000 0.258 108 F C 1.779 177.494 175.800 -0.141 0.000 0.995 108 F CA 0.865 58.835 58.000 -0.051 0.000 0.896 108 F CB -2.470 36.504 39.000 -0.044 0.000 0.821 108 F HN 0.653 nan 8.300 nan 0.000 0.828 109 T N -3.346 111.075 114.554 -0.221 0.000 3.007 109 T HA -0.170 3.370 4.350 -1.351 0.000 0.270 109 T C 1.428 175.999 174.700 -0.214 0.000 1.107 109 T CA 1.175 63.068 62.100 -0.347 0.000 1.118 109 T CB -0.143 68.223 68.868 -0.836 0.000 0.889 109 T HN 0.650 nan 8.240 nan 0.000 0.506 110 D N 2.095 122.416 120.400 -0.132 0.000 2.340 110 D HA 0.007 3.837 4.640 -1.351 0.000 0.220 110 D C 1.010 177.280 176.300 -0.049 0.000 1.039 110 D CA -0.067 53.891 54.000 -0.069 0.000 0.866 110 D CB -0.542 40.243 40.800 -0.024 0.000 0.913 110 D HN 0.515 nan 8.370 nan 0.000 0.523 111 V N -1.496 118.389 119.914 -0.048 0.000 3.051 111 V HA 0.085 3.395 4.120 -1.351 0.000 0.306 111 V C 1.128 177.164 176.094 -0.095 0.000 1.083 111 V CA -0.285 61.969 62.300 -0.077 0.000 1.104 111 V CB 1.208 32.965 31.823 -0.110 0.000 1.027 111 V HN -0.219 nan 8.190 nan 0.000 0.483 112 Q N 1.616 121.355 119.800 -0.101 0.000 2.204 112 Q HA 0.213 3.743 4.340 -1.351 0.000 0.198 112 Q C 0.106 176.020 176.000 -0.144 0.000 0.946 112 Q CA 1.142 56.886 55.803 -0.099 0.000 0.859 112 Q CB -0.028 28.668 28.738 -0.071 0.000 0.946 112 Q HN 0.937 nan 8.270 nan 0.000 0.474 113 N N 0.626 119.222 118.700 -0.173 0.000 2.417 113 N HA 0.337 4.267 4.740 -1.351 0.000 0.274 113 N C -1.184 174.071 175.510 -0.426 0.000 0.987 113 N CA -0.364 52.520 53.050 -0.276 0.000 0.912 113 N CB 1.409 39.861 38.487 -0.058 0.000 1.177 113 N HN -0.076 nan 8.380 nan 0.000 0.490 114 R N 1.982 122.115 120.500 -0.612 0.000 2.494 114 R HA 0.493 4.023 4.340 -1.351 0.000 0.305 114 R C -1.295 174.536 176.300 -0.780 0.000 0.959 114 R CA -0.663 55.150 56.100 -0.478 0.000 0.864 114 R CB 1.132 31.292 30.300 -0.234 0.000 1.159 114 R HN 0.556 nan 8.270 nan 0.000 0.446 115 Y N -0.182 119.954 120.300 -0.272 0.000 2.504 115 Y HA 0.320 4.060 4.550 -1.351 0.000 0.344 115 Y C -0.225 175.557 175.900 -0.197 0.000 1.023 115 Y CA -0.771 57.190 58.100 -0.232 0.000 1.020 115 Y CB 2.856 41.152 38.460 -0.273 0.000 1.282 115 Y HN 0.370 nan 8.280 nan 0.000 0.454 116 T N 3.894 118.452 114.554 0.006 0.000 2.864 116 T HA 0.420 3.959 4.350 -1.351 0.000 0.299 116 T C -0.710 173.981 174.700 -0.015 0.000 1.011 116 T CA -0.711 61.387 62.100 -0.004 0.000 0.975 116 T CB -0.070 68.844 68.868 0.077 0.000 0.962 116 T HN 0.193 nan 8.240 nan 0.000 0.448 117 F N 1.688 121.646 119.950 0.014 0.000 2.595 117 F HA 0.314 4.032 4.527 -1.348 0.000 0.359 117 F C 1.681 177.362 175.800 -0.199 0.000 1.147 117 F CA -0.757 57.085 58.000 -0.264 0.000 1.341 117 F CB 0.291 38.743 39.000 -0.914 0.000 1.104 117 F HN 0.678 nan 8.300 nan 0.000 0.603 118 A N 3.445 126.283 122.820 0.030 0.000 1.968 118 A HA 0.015 3.524 4.320 -1.351 0.000 0.217 118 A C 0.634 178.216 177.584 -0.004 0.000 1.169 118 A CA 0.575 52.594 52.037 -0.031 0.000 0.638 118 A CB -1.057 17.990 19.000 0.078 0.000 0.812 118 A HN 0.566 nan 8.150 nan 0.000 0.446 119 F N -1.555 118.521 119.950 0.211 0.000 2.370 119 F HA 0.701 4.415 4.527 -1.355 0.000 0.319 119 F C 0.634 176.609 175.800 0.290 0.000 1.129 119 F CA -1.351 56.757 58.000 0.180 0.000 1.109 119 F CB 0.049 39.114 39.000 0.108 0.000 1.262 119 F HN 0.044 nan 8.300 nan 0.000 0.534 120 G N -0.610 108.437 108.800 0.413 0.000 2.477 120 G HA2 0.432 3.581 3.960 -1.351 0.000 0.304 120 G HA3 0.432 3.581 3.960 -1.351 0.000 0.304 120 G C 0.506 175.426 174.900 0.034 0.000 1.175 120 G CA -0.690 44.570 45.100 0.268 0.000 0.907 120 G HN 1.129 nan 8.290 nan 0.000 0.509 121 G N -0.603 107.923 108.800 -0.455 0.000 3.181 121 G HA2 0.068 3.218 3.960 -1.351 0.000 0.219 121 G HA3 0.068 3.218 3.960 -1.351 0.000 0.219 121 G C 0.488 174.991 174.900 -0.663 0.000 1.182 121 G CA -0.354 43.894 45.100 -1.420 0.000 0.791 121 G HN 0.750 nan 8.290 nan 0.000 0.537 122 N N -0.431 118.149 118.700 -0.200 0.000 2.513 122 N HA 0.107 4.037 4.740 -1.351 0.000 0.268 122 N C 0.661 176.136 175.510 -0.059 0.000 1.180 122 N CA -0.741 52.249 53.050 -0.099 0.000 0.948 122 N CB 0.892 39.418 38.487 0.065 0.000 1.083 122 N HN 0.006 nan 8.380 nan 0.000 0.455 123 Y N 1.069 121.328 120.300 -0.068 0.000 2.038 123 Y HA -0.416 4.143 4.550 0.014 0.000 0.266 123 Y C 2.095 177.973 175.900 -0.037 0.000 1.220 123 Y CA 2.061 60.129 58.100 -0.053 0.000 1.107 123 Y CB -0.907 37.540 38.460 -0.020 0.000 0.932 123 Y HN 0.778 nan 8.280 nan 0.000 0.500 124 D N -0.326 120.172 120.400 0.164 0.000 2.116 124 D HA -0.260 3.570 4.640 -1.351 0.000 0.193 124 D C 2.219 178.545 176.300 0.044 0.000 0.998 124 D CA 1.931 55.981 54.000 0.084 0.000 0.836 124 D CB -0.549 40.295 40.800 0.074 0.000 0.951 124 D HN 0.251 nan 8.370 nan 0.000 0.449 125 R N 0.390 120.912 120.500 0.037 0.000 2.062 125 R HA -0.044 3.486 4.340 -1.351 0.000 0.231 125 R C 2.510 178.777 176.300 -0.055 0.000 1.136 125 R CA 0.757 56.861 56.100 0.007 0.000 0.948 125 R CB -0.945 29.386 30.300 0.052 0.000 0.845 125 R HN 0.150 nan 8.270 nan 0.000 0.430 126 L N 1.277 122.472 121.223 -0.047 0.000 2.079 126 L HA -0.139 3.391 4.340 -1.351 0.000 0.210 126 L C 2.061 178.906 176.870 -0.042 0.000 1.081 126 L CA 1.870 56.672 54.840 -0.063 0.000 0.752 126 L CB -0.708 41.352 42.059 0.002 0.000 0.896 126 L HN 0.333 nan 8.230 nan 0.000 0.433 127 E N -1.188 119.008 120.200 -0.007 0.000 2.077 127 E HA -0.249 3.290 4.350 -1.351 0.000 0.193 127 E C 2.154 178.730 176.600 -0.039 0.000 0.989 127 E CA 1.096 57.484 56.400 -0.021 0.000 0.800 127 E CB -0.137 29.553 29.700 -0.016 0.000 0.746 127 E HN 0.604 nan 8.360 nan 0.000 0.452 128 Q N 0.567 120.341 119.800 -0.043 0.000 2.050 128 Q HA -0.157 3.373 4.340 -1.351 0.000 0.202 128 Q C 2.384 178.338 176.000 -0.078 0.000 0.980 128 Q CA 1.058 56.831 55.803 -0.049 0.000 0.840 128 Q CB -0.128 28.585 28.738 -0.042 0.000 0.898 128 Q HN 0.297 nan 8.270 nan 0.000 0.424 129 L N 0.066 121.212 121.223 -0.128 0.000 1.994 129 L HA -0.193 3.337 4.340 -1.351 0.000 0.208 129 L C 2.369 179.171 176.870 -0.114 0.000 1.071 129 L CA 1.128 55.862 54.840 -0.176 0.000 0.745 129 L CB -0.448 41.407 42.059 -0.340 0.000 0.892 129 L HN 0.234 nan 8.230 nan 0.000 0.431 130 A N -0.608 122.161 122.820 -0.085 0.000 2.121 130 A HA 0.036 3.546 4.320 -1.351 0.000 0.218 130 A C 1.685 179.244 177.584 -0.042 0.000 1.154 130 A CA 0.930 52.936 52.037 -0.051 0.000 0.679 130 A CB -0.813 18.169 19.000 -0.030 0.000 0.795 130 A HN 0.604 nan 8.150 nan 0.000 0.458 131 G N -1.061 107.712 108.800 -0.045 0.000 2.249 131 G HA2 -0.248 2.902 3.960 -1.351 0.000 0.273 131 G HA3 -0.248 2.902 3.960 -1.351 0.000 0.273 131 G C -0.175 174.707 174.900 -0.030 0.000 1.036 131 G CA 0.434 45.513 45.100 -0.035 0.000 0.824 131 G HN 0.588 nan 8.290 nan 0.000 0.504 132 N N -1.219 117.462 118.700 -0.032 0.000 2.452 132 N HA 0.395 4.324 4.740 -1.351 0.000 0.277 132 N C -0.473 175.014 175.510 -0.038 0.000 1.078 132 N CA -0.669 52.363 53.050 -0.031 0.000 0.947 132 N CB 1.525 39.994 38.487 -0.029 0.000 1.655 132 N HN 0.043 nan 8.380 nan 0.000 0.490 133 L N 2.248 123.447 121.223 -0.041 0.000 2.436 133 L HA 0.386 3.916 4.340 -1.351 0.000 0.265 133 L C 2.199 179.026 176.870 -0.073 0.000 1.168 133 L CA 0.134 54.940 54.840 -0.056 0.000 0.815 133 L CB 0.474 42.504 42.059 -0.049 0.000 1.109 133 L HN 0.464 nan 8.230 nan 0.000 0.462 134 R N 0.976 121.407 120.500 -0.116 0.000 2.119 134 R HA -0.196 3.334 4.340 -1.351 0.000 0.246 134 R C 1.483 177.728 176.300 -0.092 0.000 1.146 134 R CA 1.819 57.834 56.100 -0.141 0.000 0.962 134 R CB -0.235 29.911 30.300 -0.257 0.000 0.863 134 R HN 0.777 nan 8.270 nan 0.000 0.442 135 E N 0.137 120.290 120.200 -0.078 0.000 2.510 135 E HA -0.164 3.376 4.350 -1.351 0.000 0.202 135 E C 0.232 176.809 176.600 -0.038 0.000 1.072 135 E CA 1.075 57.444 56.400 -0.051 0.000 0.883 135 E CB -0.194 29.481 29.700 -0.043 0.000 0.818 135 E HN 0.495 nan 8.360 nan 0.000 0.548 136 N N 0.167 118.843 118.700 -0.040 0.000 2.170 136 N HA 0.266 4.195 4.740 -1.351 0.000 0.222 136 N C -0.650 174.843 175.510 -0.028 0.000 1.218 136 N CA -0.214 52.818 53.050 -0.030 0.000 0.889 136 N CB 0.923 39.393 38.487 -0.028 0.000 1.083 136 N HN 0.047 nan 8.380 nan 0.000 0.520 137 I N 1.486 122.036 120.570 -0.033 0.000 2.355 137 I HA 0.178 3.538 4.170 -1.351 0.000 0.288 137 I C -0.058 176.046 176.117 -0.022 0.000 0.999 137 I CA -0.606 60.678 61.300 -0.027 0.000 1.163 137 I CB 1.358 39.340 38.000 -0.030 0.000 1.316 137 I HN -0.010 nan 8.210 nan 0.000 0.454 138 E N 6.335 126.526 120.200 -0.016 0.000 2.398 138 E HA 0.411 3.951 4.350 -1.351 0.000 0.263 138 E C -0.866 175.729 176.600 -0.009 0.000 1.046 138 E CA -0.188 56.205 56.400 -0.012 0.000 0.908 138 E CB 1.256 30.950 29.700 -0.011 0.000 0.963 138 E HN 0.423 nan 8.360 nan 0.000 0.431 139 L N 0.864 122.082 121.223 -0.009 0.000 2.341 139 L HA 0.776 4.306 4.340 -1.351 0.000 0.267 139 L C 0.273 177.133 176.870 -0.017 0.000 1.009 139 L CA -0.596 54.240 54.840 -0.007 0.000 0.819 139 L CB 2.142 44.198 42.059 -0.005 0.000 1.323 139 L HN 0.798 nan 8.230 nan 0.000 0.425 140 G N 0.762 109.547 108.800 -0.025 0.000 2.368 140 G HA2 -0.109 3.040 3.960 -1.351 0.000 0.302 140 G HA3 -0.109 3.040 3.960 -1.351 0.000 0.302 140 G C -0.362 174.518 174.900 -0.033 0.000 1.329 140 G CA -0.252 44.822 45.100 -0.043 0.000 0.935 140 G HN 0.575 nan 8.290 nan 0.000 0.590 141 N N -0.595 118.082 118.700 -0.039 0.000 2.149 141 N HA -0.037 3.892 4.740 -1.351 0.000 0.188 141 N C 2.354 177.868 175.510 0.007 0.000 1.019 141 N CA 3.136 56.182 53.050 -0.007 0.000 0.857 141 N CB -0.303 38.176 38.487 -0.012 0.000 0.997 141 N HN 0.840 nan 8.380 nan 0.000 0.426 142 G N 0.459 109.260 108.800 0.001 0.000 2.484 142 G HA2 -0.149 3.001 3.960 -1.351 0.000 0.215 142 G HA3 -0.149 3.001 3.960 -1.351 0.000 0.215 142 G C -0.639 174.265 174.900 0.006 0.000 1.219 142 G CA 0.634 45.737 45.100 0.005 0.000 0.791 142 G HN 0.336 nan 8.290 nan 0.000 0.550 143 P HA -0.088 nan 4.420 nan 0.000 0.216 143 P C 2.003 179.310 177.300 0.011 0.000 1.150 143 P CA 0.598 63.700 63.100 0.003 0.000 0.843 143 P CB -0.069 31.631 31.700 0.001 0.000 0.787 144 L N 0.169 121.405 121.223 0.021 0.000 2.056 144 L HA -0.140 3.390 4.340 -1.351 0.000 0.207 144 L C 2.249 179.139 176.870 0.032 0.000 1.078 144 L CA 1.881 56.745 54.840 0.040 0.000 0.749 144 L CB -1.323 40.781 42.059 0.075 0.000 0.901 144 L HN -0.050 nan 8.230 nan 0.000 0.433 145 E N -0.432 119.783 120.200 0.025 0.000 2.058 145 E HA -0.274 3.266 4.350 -1.351 0.000 0.194 145 E C 1.916 178.527 176.600 0.018 0.000 0.997 145 E CA 1.766 58.177 56.400 0.018 0.000 0.801 145 E CB -0.087 29.626 29.700 0.022 0.000 0.746 145 E HN 0.684 nan 8.360 nan 0.000 0.450 146 E N 0.105 120.313 120.200 0.014 0.000 2.107 146 E HA -0.136 3.404 4.350 -1.351 0.000 0.191 146 E C 2.037 178.642 176.600 0.007 0.000 0.982 146 E CA 0.708 57.115 56.400 0.012 0.000 0.809 146 E CB -0.102 29.599 29.700 0.002 0.000 0.756 146 E HN 0.346 nan 8.360 nan 0.000 0.459 147 A N 1.614 124.430 122.820 -0.007 0.000 1.865 147 A HA -0.206 3.304 4.320 -1.351 0.000 0.217 147 A C 2.230 179.777 177.584 -0.062 0.000 1.191 147 A CA 1.312 53.323 52.037 -0.042 0.000 0.623 147 A CB -0.762 18.217 19.000 -0.035 0.000 0.826 147 A HN 0.146 nan 8.150 nan 0.000 0.444 148 I N -0.697 119.856 120.570 -0.028 0.000 2.208 148 I HA -0.252 3.107 4.170 -1.351 0.000 0.245 148 I C 2.797 178.931 176.117 0.029 0.000 1.097 148 I CA 1.524 62.810 61.300 -0.022 0.000 1.363 148 I CB -0.383 37.614 38.000 -0.004 0.000 1.051 148 I HN 0.354 nan 8.210 nan 0.000 0.413 149 S N 0.273 116.014 115.700 0.069 0.000 2.356 149 S HA -0.189 3.471 4.470 -1.351 0.000 0.223 149 S C 2.227 177.010 174.600 0.304 0.000 1.032 149 S CA 1.494 59.813 58.200 0.199 0.000 1.005 149 S CB -0.243 63.064 63.200 0.178 0.000 0.867 149 S HN 0.511 nan 8.310 nan 0.000 0.449 150 A N 1.544 124.451 122.820 0.145 0.000 1.865 150 A HA -0.040 3.470 4.320 -1.351 0.000 0.217 150 A C 2.153 179.787 177.584 0.084 0.000 1.191 150 A CA 1.586 53.693 52.037 0.116 0.000 0.623 150 A CB -0.980 18.024 19.000 0.006 0.000 0.826 150 A HN 0.548 nan 8.150 nan 0.000 0.444 151 L N -2.103 119.065 121.223 -0.091 0.000 2.043 151 L HA -0.258 3.272 4.340 -1.351 0.000 0.212 151 L C 2.641 179.568 176.870 0.094 0.000 1.075 151 L CA 2.161 56.852 54.840 -0.249 0.000 0.752 151 L CB -0.771 40.931 42.059 -0.595 0.000 0.891 151 L HN 0.624 nan 8.230 nan 0.000 0.432 152 Y N -0.244 120.055 120.300 -0.002 0.000 2.145 152 Y HA -0.290 3.449 4.550 -1.353 0.000 0.286 152 Y C 2.318 178.156 175.900 -0.102 0.000 1.145 152 Y CA 1.550 59.616 58.100 -0.056 0.000 1.148 152 Y CB -0.404 37.930 38.460 -0.211 0.000 0.981 152 Y HN 0.029 nan 8.280 nan 0.000 0.507 153 Y N -1.380 118.992 120.300 0.120 0.000 2.616 153 Y HA -0.165 3.574 4.550 -1.352 0.000 0.296 153 Y C 2.087 177.977 175.900 -0.017 0.000 1.154 153 Y CA 1.022 59.132 58.100 0.016 0.000 1.325 153 Y CB -0.914 37.596 38.460 0.084 0.000 1.007 153 Y HN 0.342 nan 8.280 nan 0.000 0.542 154 Y N 0.266 120.566 120.300 0.000 0.000 2.224 154 Y HA -0.270 3.471 4.550 -1.347 0.000 0.289 154 Y C 2.214 178.054 175.900 -0.101 0.000 1.146 154 Y CA 1.757 59.816 58.100 -0.069 0.000 1.182 154 Y CB -0.185 38.191 38.460 -0.141 0.000 0.983 154 Y HN -0.037 nan 8.280 nan 0.000 0.524 155 S N -1.007 114.737 115.700 0.073 0.000 2.555 155 S HA -0.062 3.598 4.470 -1.351 0.000 0.230 155 S C 0.899 175.460 174.600 -0.064 0.000 0.978 155 S CA 1.077 59.313 58.200 0.061 0.000 0.934 155 S CB -0.458 62.761 63.200 0.032 0.000 0.766 155 S HN 0.597 nan 8.310 nan 0.000 0.533 156 T N -1.816 112.690 114.554 -0.080 0.000 3.584 156 T HA 0.623 4.163 4.350 -1.351 0.000 0.259 156 T C 1.119 175.817 174.700 -0.002 0.000 1.009 156 T CA 0.013 62.093 62.100 -0.033 0.000 1.103 156 T CB 0.436 69.300 68.868 -0.006 0.000 1.099 156 T HN 0.323 nan 8.240 nan 0.000 0.539 157 G N 1.461 110.217 108.800 -0.073 0.000 2.708 157 G HA2 -0.239 2.911 3.960 -1.351 0.000 0.229 157 G HA3 -0.239 2.911 3.960 -1.351 0.000 0.229 157 G C 0.849 175.702 174.900 -0.079 0.000 1.236 157 G CA -0.120 44.933 45.100 -0.078 0.000 0.749 157 G HN 1.340 nan 8.290 nan 0.000 0.515 158 G N 1.018 109.810 108.800 -0.013 0.000 2.789 158 G HA2 0.454 3.604 3.960 -1.351 0.000 0.281 158 G HA3 0.454 3.604 3.960 -1.351 0.000 0.281 158 G C 0.805 175.696 174.900 -0.015 0.000 0.708 158 G CA 1.395 46.488 45.100 -0.012 0.000 2.067 158 G HN 0.576 nan 8.290 nan 0.000 0.554 159 T N 0.884 115.380 114.554 -0.096 0.000 3.523 159 T HA 0.095 3.634 4.350 -1.351 0.000 0.216 159 T C 0.498 175.192 174.700 -0.009 0.000 0.922 159 T CA 0.026 62.046 62.100 -0.134 0.000 1.558 159 T CB -0.044 68.593 68.868 -0.386 0.000 1.424 159 T HN 0.405 nan 8.240 nan 0.000 0.452 160 Q N 1.062 120.846 119.800 -0.027 0.000 2.401 160 Q HA -0.117 3.413 4.340 -1.351 0.000 0.355 160 Q C 0.922 176.943 176.000 0.036 0.000 1.355 160 Q CA 0.040 55.843 55.803 -0.000 0.000 0.971 160 Q CB -1.515 27.218 28.738 -0.009 0.000 1.102 160 Q HN 0.514 nan 8.270 nan 0.000 0.309 161 L N 2.142 123.393 121.223 0.047 0.000 2.034 161 L HA -0.257 3.272 4.340 -1.351 0.000 0.217 161 L C -0.540 176.319 176.870 -0.018 0.000 1.077 161 L CA 2.596 57.460 54.840 0.039 0.000 0.769 161 L CB -1.107 40.948 42.059 -0.006 0.000 0.890 161 L HN 0.432 nan 8.230 nan 0.000 0.435 162 P HA -0.157 nan 4.420 nan 0.000 0.216 162 P C 1.554 178.842 177.300 -0.021 0.000 1.153 162 P CA 1.637 64.714 63.100 -0.038 0.000 0.858 162 P CB -0.058 31.622 31.700 -0.032 0.000 0.789 163 T N 0.243 114.793 114.554 -0.007 0.000 2.737 163 T HA -0.102 3.438 4.350 -1.351 0.000 0.265 163 T C 1.674 176.367 174.700 -0.011 0.000 1.038 163 T CA 0.712 62.808 62.100 -0.007 0.000 1.144 163 T CB -0.950 67.918 68.868 -0.001 0.000 0.866 163 T HN 0.012 nan 8.240 nan 0.000 0.434 164 L N 1.541 122.772 121.223 0.014 0.000 2.012 164 L HA -0.110 3.419 4.340 -1.351 0.000 0.210 164 L C 2.618 179.502 176.870 0.023 0.000 1.073 164 L CA 2.419 57.247 54.840 -0.020 0.000 0.748 164 L CB -1.399 40.714 42.059 0.090 0.000 0.891 164 L HN 0.289 nan 8.230 nan 0.000 0.431 165 A N 0.039 122.901 122.820 0.070 0.000 1.898 165 A HA -0.244 3.265 4.320 -1.351 0.000 0.216 165 A C 2.451 180.107 177.584 0.121 0.000 1.181 165 A CA 1.542 53.659 52.037 0.133 0.000 0.620 165 A CB -0.626 18.352 19.000 -0.036 0.000 0.819 165 A HN 0.512 nan 8.150 nan 0.000 0.442 166 R N -0.058 120.466 120.500 0.039 0.000 2.083 166 R HA -0.124 3.406 4.340 -1.351 0.000 0.237 166 R C 2.341 178.658 176.300 0.030 0.000 1.137 166 R CA 1.909 58.025 56.100 0.026 0.000 0.951 166 R CB -0.325 29.973 30.300 -0.002 0.000 0.851 166 R HN 0.492 nan 8.270 nan 0.000 0.434 167 S N 0.238 115.925 115.700 -0.023 0.000 2.370 167 S HA -0.139 3.520 4.470 -1.351 0.000 0.226 167 S C 1.592 176.158 174.600 -0.056 0.000 1.033 167 S CA 1.346 59.493 58.200 -0.088 0.000 1.011 167 S CB -0.373 62.701 63.200 -0.210 0.000 0.852 167 S HN 0.239 nan 8.310 nan 0.000 0.457 168 F N 1.697 121.646 119.950 -0.001 0.000 2.095 168 F HA -0.056 3.656 4.527 -1.359 0.000 0.298 168 F C 2.122 177.966 175.800 0.074 0.000 1.104 168 F CA 0.563 58.591 58.000 0.048 0.000 1.232 168 F CB -0.749 38.341 39.000 0.150 0.000 0.987 168 F HN 0.143 nan 8.300 nan 0.000 0.475 169 I N -0.284 120.456 120.570 0.283 0.000 2.163 169 I HA -0.348 3.012 4.170 -1.351 0.000 0.243 169 I C 2.357 178.578 176.117 0.173 0.000 1.085 169 I CA 1.445 62.889 61.300 0.240 0.000 1.347 169 I CB -0.575 37.510 38.000 0.142 0.000 1.044 169 I HN 0.096 nan 8.210 nan 0.000 0.408 170 I N 0.248 120.883 120.570 0.108 0.000 2.127 170 I HA -0.352 3.007 4.170 -1.351 0.000 0.241 170 I C 2.737 178.914 176.117 0.100 0.000 1.075 170 I CA 1.474 62.818 61.300 0.074 0.000 1.334 170 I CB -0.567 37.455 38.000 0.038 0.000 1.040 170 I HN 0.367 nan 8.210 nan 0.000 0.405 171 C N 0.817 120.182 119.300 0.108 0.000 2.429 171 C HA -0.135 3.515 4.460 -1.351 0.000 0.277 171 C C 2.747 177.831 174.990 0.157 0.000 1.262 171 C CA 0.448 59.543 59.018 0.128 0.000 1.733 171 C CB -0.921 26.886 27.740 0.112 0.000 2.010 171 C HN 0.428 nan 8.230 nan 0.000 0.483 172 I N 0.701 121.375 120.570 0.173 0.000 2.099 172 I HA -0.309 3.051 4.170 -1.351 0.000 0.239 172 I C 2.759 178.958 176.117 0.137 0.000 1.066 172 I CA 1.768 63.148 61.300 0.134 0.000 1.324 172 I CB -0.708 37.362 38.000 0.116 0.000 1.037 172 I HN 0.468 nan 8.210 nan 0.000 0.401 173 Q N 0.155 120.063 119.800 0.181 0.000 2.061 173 Q HA -0.196 3.333 4.340 -1.351 0.000 0.204 173 Q C 2.192 178.272 176.000 0.133 0.000 0.984 173 Q CA 1.526 57.423 55.803 0.157 0.000 0.846 173 Q CB -0.184 28.624 28.738 0.116 0.000 0.902 173 Q HN 0.540 nan 8.270 nan 0.000 0.421 174 M N -0.460 119.221 119.600 0.136 0.000 2.686 174 M HA -0.009 3.661 4.480 -1.351 0.000 0.246 174 M C 1.245 177.679 176.300 0.223 0.000 1.096 174 M CA 0.908 56.312 55.300 0.172 0.000 1.076 174 M CB 0.209 32.892 32.600 0.139 0.000 1.504 174 M HN 0.245 nan 8.290 nan 0.000 0.524 175 I N -2.472 118.187 120.570 0.149 0.000 3.738 175 I HA -0.011 3.348 4.170 -1.351 0.000 0.250 175 I C 2.060 178.158 176.117 -0.031 0.000 1.117 175 I CA 0.155 61.502 61.300 0.079 0.000 1.624 175 I CB -0.209 37.887 38.000 0.161 0.000 1.637 175 I HN -0.056 nan 8.210 nan 0.000 0.431 176 S N 1.107 116.798 115.700 -0.016 0.000 2.351 176 S HA -0.156 3.503 4.470 -1.351 0.000 0.220 176 S C 1.763 176.289 174.600 -0.124 0.000 1.035 176 S CA 1.450 59.595 58.200 -0.093 0.000 1.031 176 S CB -0.308 62.826 63.200 -0.109 0.000 0.928 176 S HN 0.350 nan 8.310 nan 0.000 0.433 177 E N 1.544 121.727 120.200 -0.028 0.000 2.153 177 E HA -0.049 3.491 4.350 -1.351 0.000 0.194 177 E C 2.322 178.991 176.600 0.116 0.000 0.988 177 E CA 1.013 57.449 56.400 0.060 0.000 0.811 177 E CB -0.480 29.319 29.700 0.165 0.000 0.746 177 E HN 0.508 nan 8.360 nan 0.000 0.466 178 A N 1.532 124.397 122.820 0.075 0.000 1.933 178 A HA -0.049 3.461 4.320 -1.351 0.000 0.218 178 A C 2.414 179.987 177.584 -0.018 0.000 1.175 178 A CA 1.892 53.974 52.037 0.075 0.000 0.628 178 A CB -0.446 18.608 19.000 0.090 0.000 0.814 178 A HN 0.268 nan 8.150 nan 0.000 0.444 179 A N -0.350 122.404 122.820 -0.110 0.000 1.929 179 A HA -0.076 3.433 4.320 -1.351 0.000 0.216 179 A C 2.227 179.729 177.584 -0.136 0.000 1.176 179 A CA 1.302 53.247 52.037 -0.154 0.000 0.628 179 A CB -0.384 18.499 19.000 -0.195 0.000 0.816 179 A HN 0.533 nan 8.150 nan 0.000 0.444 180 R N -1.785 118.588 120.500 -0.212 0.000 2.073 180 R HA -0.007 3.523 4.340 -1.351 0.000 0.234 180 R C -0.556 175.485 176.300 -0.431 0.000 1.134 180 R CA 0.875 56.725 56.100 -0.416 0.000 0.952 180 R CB -0.159 29.627 30.300 -0.857 0.000 0.850 180 R HN 0.475 nan 8.270 nan 0.000 0.433 181 F N 0.160 120.139 119.950 0.048 0.000 2.477 181 F HA 0.243 3.950 4.527 -1.366 0.000 0.335 181 F C 0.998 176.869 175.800 0.119 0.000 1.130 181 F CA -0.820 57.257 58.000 0.128 0.000 0.948 181 F CB 1.878 40.984 39.000 0.177 0.000 1.154 181 F HN -0.204 nan 8.300 nan 0.000 0.439 182 Q N 1.560 121.535 119.800 0.292 0.000 2.170 182 Q HA -0.233 3.296 4.340 -1.351 0.000 0.203 182 Q C 1.509 177.649 176.000 0.234 0.000 0.976 182 Q CA 1.664 57.587 55.803 0.199 0.000 0.858 182 Q CB -0.154 28.683 28.738 0.165 0.000 0.907 182 Q HN 0.828 nan 8.270 nan 0.000 0.433 183 Y N 1.102 121.517 120.300 0.191 0.000 2.145 183 Y HA -0.220 3.511 4.550 -1.364 0.000 0.286 183 Y C 1.831 177.804 175.900 0.121 0.000 1.145 183 Y CA 1.499 59.682 58.100 0.137 0.000 1.148 183 Y CB -0.077 38.452 38.460 0.114 0.000 0.981 183 Y HN 0.006 nan 8.280 nan 0.000 0.507 184 I N 0.284 121.002 120.570 0.247 0.000 2.286 184 I HA -0.285 3.075 4.170 -1.351 0.000 0.248 184 I C 2.507 178.681 176.117 0.096 0.000 1.115 184 I CA 1.811 63.190 61.300 0.132 0.000 1.392 184 I CB -0.539 37.596 38.000 0.226 0.000 1.065 184 I HN 0.376 nan 8.210 nan 0.000 0.418 185 E N 1.410 121.692 120.200 0.138 0.000 2.085 185 E HA -0.222 3.318 4.350 -1.351 0.000 0.194 185 E C 2.278 178.976 176.600 0.164 0.000 0.994 185 E CA 1.554 58.056 56.400 0.170 0.000 0.801 185 E CB -0.241 29.502 29.700 0.071 0.000 0.743 185 E HN 0.506 nan 8.360 nan 0.000 0.453 186 G N 1.001 109.826 108.800 0.043 0.000 2.440 186 G HA2 -0.273 2.877 3.960 -1.351 0.000 0.218 186 G HA3 -0.273 2.877 3.960 -1.351 0.000 0.218 186 G C 1.455 176.322 174.900 -0.056 0.000 1.154 186 G CA 0.738 45.830 45.100 -0.013 0.000 0.767 186 G HN 0.214 nan 8.290 nan 0.000 0.552 187 E N 0.229 120.346 120.200 -0.139 0.000 2.058 187 E HA -0.116 3.423 4.350 -1.351 0.000 0.194 187 E C 2.700 179.272 176.600 -0.047 0.000 0.997 187 E CA 0.914 57.240 56.400 -0.122 0.000 0.801 187 E CB -0.309 29.302 29.700 -0.148 0.000 0.746 187 E HN 0.318 nan 8.360 nan 0.000 0.450 188 M N 0.114 119.704 119.600 -0.016 0.000 2.117 188 M HA -0.095 3.575 4.480 -1.351 0.000 0.262 188 M C 2.218 178.424 176.300 -0.158 0.000 1.065 188 M CA 1.266 56.508 55.300 -0.097 0.000 1.114 188 M CB -0.982 31.548 32.600 -0.117 0.000 1.361 188 M HN 0.013 nan 8.290 nan 0.000 0.408 189 R N -0.297 120.190 120.500 -0.022 0.000 2.073 189 R HA -0.102 3.428 4.340 -1.351 0.000 0.234 189 R C 2.284 178.555 176.300 -0.048 0.000 1.134 189 R CA 2.040 58.144 56.100 0.006 0.000 0.952 189 R CB -0.715 29.659 30.300 0.124 0.000 0.850 189 R HN 0.365 nan 8.270 nan 0.000 0.433 190 T N 0.477 115.019 114.554 -0.020 0.000 2.720 190 T HA -0.166 3.374 4.350 -1.351 0.000 0.268 190 T C 1.741 176.473 174.700 0.053 0.000 1.037 190 T CA 1.418 63.531 62.100 0.021 0.000 1.144 190 T CB -0.166 68.753 68.868 0.084 0.000 0.864 190 T HN 0.289 nan 8.240 nan 0.000 0.444 191 R N 0.242 120.751 120.500 0.015 0.000 2.081 191 R HA 0.047 3.577 4.340 -1.351 0.000 0.235 191 R C 2.461 178.751 176.300 -0.017 0.000 1.131 191 R CA 1.188 57.299 56.100 0.018 0.000 0.960 191 R CB -0.443 29.842 30.300 -0.026 0.000 0.856 191 R HN 0.412 nan 8.270 nan 0.000 0.436 192 I N 0.124 120.644 120.570 -0.085 0.000 2.202 192 I HA -0.248 3.111 4.170 -1.351 0.000 0.242 192 I C 2.620 178.678 176.117 -0.098 0.000 1.091 192 I CA 1.064 62.309 61.300 -0.091 0.000 1.368 192 I CB -0.265 37.660 38.000 -0.125 0.000 1.058 192 I HN 0.075 nan 8.210 nan 0.000 0.410 193 R N 1.231 121.622 120.500 -0.182 0.000 2.113 193 R HA -0.235 3.295 4.340 -1.351 0.000 0.244 193 R C 1.642 177.724 176.300 -0.363 0.000 1.142 193 R CA 2.110 58.003 56.100 -0.345 0.000 0.953 193 R CB -0.536 29.399 30.300 -0.608 0.000 0.860 193 R HN 0.355 nan 8.270 nan 0.000 0.438 194 Y N -0.178 120.117 120.300 -0.008 0.000 2.468 194 Y HA 0.263 4.001 4.550 -1.353 0.000 0.268 194 Y C 0.072 175.966 175.900 -0.011 0.000 1.177 194 Y CA -0.133 57.962 58.100 -0.008 0.000 1.265 194 Y CB -0.576 37.879 38.460 -0.009 0.000 1.103 194 Y HN 0.212 nan 8.280 nan 0.000 0.522 195 N N 1.594 120.340 118.700 0.076 0.000 2.641 195 N HA -0.252 3.677 4.740 -1.351 0.000 0.267 195 N C -0.286 175.258 175.510 0.055 0.000 1.087 195 N CA 0.308 53.385 53.050 0.045 0.000 0.731 195 N CB -0.293 38.217 38.487 0.038 0.000 0.886 195 N HN 0.456 nan 8.380 nan 0.000 0.547 196 R N 1.158 121.690 120.500 0.052 0.000 2.892 196 R HA 0.613 4.143 4.340 -1.351 0.000 0.265 196 R C -0.680 175.628 176.300 0.015 0.000 1.025 196 R CA -0.943 55.182 56.100 0.041 0.000 0.982 196 R CB 0.970 31.309 30.300 0.066 0.000 1.185 196 R HN 0.468 nan 8.270 nan 0.000 0.484 197 R N 0.687 121.192 120.500 0.008 0.000 2.518 197 R HA 0.405 3.935 4.340 -1.351 0.000 0.296 197 R C -1.744 174.554 176.300 -0.003 0.000 1.080 197 R CA -0.757 55.342 56.100 -0.002 0.000 0.922 197 R CB 1.655 31.953 30.300 -0.003 0.000 1.184 197 R HN 0.678 nan 8.270 nan 0.000 0.445 198 S N 1.377 117.074 115.700 -0.005 0.000 2.564 198 S HA 0.775 4.435 4.470 -1.351 0.000 0.274 198 S C -0.348 174.247 174.600 -0.010 0.000 1.124 198 S CA -0.951 57.245 58.200 -0.007 0.000 0.869 198 S CB 1.904 65.102 63.200 -0.004 0.000 1.105 198 S HN 0.806 nan 8.310 nan 0.000 0.472 199 A N 2.473 125.286 122.820 -0.012 0.000 2.407 199 A HA 0.663 4.173 4.320 -1.351 0.000 0.248 199 A C -2.244 175.332 177.584 -0.013 0.000 1.082 199 A CA -1.456 50.571 52.037 -0.017 0.000 0.785 199 A CB -0.653 18.335 19.000 -0.020 0.000 1.020 199 A HN 0.705 nan 8.150 nan 0.000 0.489 200 P HA 0.095 nan 4.420 nan 0.000 0.271 200 P C -0.708 176.590 177.300 -0.004 0.000 1.226 200 P CA -0.114 62.981 63.100 -0.009 0.000 0.765 200 P CB 0.635 32.323 31.700 -0.020 0.000 0.835 201 D N 5.202 125.612 120.400 0.016 0.000 2.377 201 D HA 0.062 3.892 4.640 -1.351 0.000 0.245 201 D C -1.560 174.755 176.300 0.026 0.000 1.196 201 D CA -1.577 52.437 54.000 0.022 0.000 0.962 201 D CB 0.230 41.052 40.800 0.037 0.000 1.127 201 D HN 0.154 nan 8.370 nan 0.000 0.471 202 P HA -0.281 nan 4.420 nan 0.000 0.216 202 P C 1.650 178.961 177.300 0.019 0.000 1.154 202 P CA 2.036 65.144 63.100 0.014 0.000 0.865 202 P CB -0.117 31.594 31.700 0.018 0.000 0.789 203 S N -0.620 115.111 115.700 0.052 0.000 2.383 203 S HA -0.119 3.540 4.470 -1.351 0.000 0.229 203 S C 2.105 176.714 174.600 0.015 0.000 1.030 203 S CA 1.676 59.902 58.200 0.042 0.000 1.002 203 S CB -1.763 61.497 63.200 0.100 0.000 0.829 203 S HN 0.024 nan 8.310 nan 0.000 0.467 204 V N 2.368 122.341 119.914 0.098 0.000 2.283 204 V HA -0.093 3.216 4.120 -1.351 0.000 0.243 204 V C 2.617 178.697 176.094 -0.024 0.000 1.039 204 V CA 1.362 63.714 62.300 0.085 0.000 1.016 204 V CB -0.789 31.093 31.823 0.098 0.000 0.650 204 V HN 0.416 nan 8.190 nan 0.000 0.449 205 I N 0.654 121.209 120.570 -0.024 0.000 2.118 205 I HA -0.258 3.102 4.170 -1.351 0.000 0.241 205 I C 2.593 178.682 176.117 -0.047 0.000 1.070 205 I CA 2.192 63.463 61.300 -0.048 0.000 1.327 205 I CB -1.837 36.133 38.000 -0.050 0.000 1.034 205 I HN 0.335 nan 8.210 nan 0.000 0.405 206 T N 1.805 116.327 114.554 -0.054 0.000 2.720 206 T HA -0.150 3.390 4.350 -1.351 0.000 0.268 206 T C 2.163 176.810 174.700 -0.088 0.000 1.037 206 T CA 1.147 63.209 62.100 -0.063 0.000 1.144 206 T CB -0.381 68.440 68.868 -0.079 0.000 0.864 206 T HN 0.239 nan 8.240 nan 0.000 0.444 207 L N 0.653 121.765 121.223 -0.186 0.000 2.042 207 L HA -0.151 3.379 4.340 -1.351 0.000 0.210 207 L C 2.744 179.496 176.870 -0.198 0.000 1.076 207 L CA 1.573 56.185 54.840 -0.379 0.000 0.749 207 L CB -0.606 40.967 42.059 -0.810 0.000 0.893 207 L HN 0.388 nan 8.230 nan 0.000 0.432 208 E N 0.148 120.307 120.200 -0.069 0.000 2.077 208 E HA -0.215 3.325 4.350 -1.351 0.000 0.193 208 E C 1.681 178.434 176.600 0.255 0.000 0.989 208 E CA 1.486 57.996 56.400 0.184 0.000 0.800 208 E CB -0.265 29.534 29.700 0.165 0.000 0.746 208 E HN 0.603 nan 8.360 nan 0.000 0.452 209 N N -0.178 118.611 118.700 0.147 0.000 2.494 209 N HA -0.009 3.921 4.740 -1.351 0.000 0.182 209 N C 0.831 176.426 175.510 0.141 0.000 1.076 209 N CA 0.350 53.486 53.050 0.144 0.000 0.908 209 N CB 0.338 38.867 38.487 0.070 0.000 0.967 209 N HN -0.080 nan 8.380 nan 0.000 0.449 210 S N -1.039 114.757 115.700 0.160 0.000 2.603 210 S HA 0.036 3.696 4.470 -1.351 0.000 0.232 210 S C 0.781 175.534 174.600 0.254 0.000 1.016 210 S CA -0.752 57.529 58.200 0.135 0.000 0.976 210 S CB 0.099 63.320 63.200 0.036 0.000 0.921 210 S HN 0.435 nan 8.310 nan 0.000 0.516 211 W N 3.358 124.804 121.300 0.244 0.000 2.301 211 W HA -0.210 3.646 4.660 -1.340 0.000 0.325 211 W C 2.152 178.731 176.519 0.099 0.000 1.250 211 W CA 2.090 59.611 57.345 0.294 0.000 1.261 211 W CB -1.024 28.609 29.460 0.289 0.000 1.157 211 W HN 0.295 nan 8.180 nan 0.000 0.473 212 G N -0.138 108.671 108.800 0.015 0.000 2.440 212 G HA2 -0.316 2.834 3.960 -1.351 0.000 0.218 212 G HA3 -0.316 2.834 3.960 -1.351 0.000 0.218 212 G C 1.678 176.444 174.900 -0.223 0.000 1.154 212 G CA 1.126 46.077 45.100 -0.248 0.000 0.767 212 G HN 0.328 nan 8.290 nan 0.000 0.552 213 R N -0.156 120.275 120.500 -0.115 0.000 2.073 213 R HA 0.027 3.557 4.340 -1.351 0.000 0.234 213 R C 2.645 178.811 176.300 -0.223 0.000 1.134 213 R CA 1.193 57.205 56.100 -0.147 0.000 0.952 213 R CB -0.377 29.862 30.300 -0.102 0.000 0.850 213 R HN 0.396 nan 8.270 nan 0.000 0.433 214 L N 0.045 121.158 121.223 -0.182 0.000 2.012 214 L HA -0.194 3.336 4.340 -1.351 0.000 0.210 214 L C 2.536 179.248 176.870 -0.264 0.000 1.073 214 L CA 1.479 56.192 54.840 -0.211 0.000 0.748 214 L CB -0.476 41.573 42.059 -0.015 0.000 0.891 214 L HN 0.217 nan 8.230 nan 0.000 0.431 215 S N -0.615 114.890 115.700 -0.325 0.000 2.365 215 S HA -0.209 3.451 4.470 -1.351 0.000 0.225 215 S C 1.994 176.426 174.600 -0.281 0.000 1.039 215 S CA 1.988 59.974 58.200 -0.357 0.000 1.033 215 S CB -0.460 62.389 63.200 -0.585 0.000 0.887 215 S HN 0.473 nan 8.310 nan 0.000 0.447 216 T N 2.500 116.884 114.554 -0.283 0.000 2.643 216 T HA -0.074 3.466 4.350 -1.351 0.000 0.264 216 T C 2.203 176.761 174.700 -0.237 0.000 1.045 216 T CA 1.335 63.292 62.100 -0.239 0.000 1.155 216 T CB -0.696 68.045 68.868 -0.211 0.000 0.863 216 T HN 0.477 nan 8.240 nan 0.000 0.420 217 A N 1.198 123.819 122.820 -0.332 0.000 1.917 217 A HA -0.088 3.422 4.320 -1.351 0.000 0.219 217 A C 2.325 179.713 177.584 -0.326 0.000 1.182 217 A CA 1.491 53.251 52.037 -0.462 0.000 0.633 217 A CB -0.924 17.521 19.000 -0.926 0.000 0.819 217 A HN 0.555 nan 8.150 nan 0.000 0.448 218 I N -0.890 119.539 120.570 -0.235 0.000 2.286 218 I HA -0.294 3.065 4.170 -1.351 0.000 0.248 218 I C 2.658 178.806 176.117 0.051 0.000 1.115 218 I CA 1.554 62.859 61.300 0.007 0.000 1.392 218 I CB -0.416 37.611 38.000 0.044 0.000 1.065 218 I HN 0.443 nan 8.210 nan 0.000 0.418 219 Q N 0.498 120.291 119.800 -0.011 0.000 2.311 219 Q HA -0.166 3.364 4.340 -1.351 0.000 0.203 219 Q C 1.346 177.350 176.000 0.008 0.000 0.954 219 Q CA 1.029 56.837 55.803 0.007 0.000 0.885 219 Q CB 0.115 28.787 28.738 -0.110 0.000 0.963 219 Q HN 0.632 nan 8.270 nan 0.000 0.471 220 E N 0.041 120.227 120.200 -0.024 0.000 2.548 220 E HA 0.083 3.622 4.350 -1.351 0.000 0.206 220 E C -0.256 176.361 176.600 0.029 0.000 1.005 220 E CA -0.209 56.181 56.400 -0.017 0.000 0.951 220 E CB 0.517 30.179 29.700 -0.063 0.000 1.035 220 E HN 0.001 nan 8.360 nan 0.000 0.470 221 S N 1.511 117.258 115.700 0.078 0.000 2.531 221 S HA 0.065 3.725 4.470 -1.351 0.000 0.279 221 S C 0.090 174.759 174.600 0.115 0.000 1.305 221 S CA -0.732 57.542 58.200 0.123 0.000 1.058 221 S CB 0.170 63.451 63.200 0.134 0.000 0.899 221 S HN 0.363 nan 8.310 nan 0.000 0.493 222 N N 2.728 121.484 118.700 0.092 0.000 2.454 222 N HA 0.103 4.033 4.740 -1.351 0.000 0.285 222 N C 0.061 175.625 175.510 0.089 0.000 1.233 222 N CA -0.257 52.839 53.050 0.078 0.000 1.036 222 N CB -0.384 38.136 38.487 0.054 0.000 1.423 222 N HN 0.812 nan 8.380 nan 0.000 0.495 223 Q N 0.025 119.914 119.800 0.148 0.000 2.439 223 Q HA -0.290 3.240 4.340 -1.351 0.000 0.247 223 Q C 0.861 176.972 176.000 0.186 0.000 0.899 223 Q CA 1.075 56.991 55.803 0.188 0.000 1.201 223 Q CB -1.632 27.163 28.738 0.095 0.000 1.608 223 Q HN 1.040 nan 8.270 nan 0.000 0.563 224 G N -1.704 107.129 108.800 0.056 0.000 3.134 224 G HA2 -0.010 3.140 3.960 -1.351 0.000 0.195 224 G HA3 -0.010 3.140 3.960 -1.351 0.000 0.195 224 G C 0.029 174.809 174.900 -0.200 0.000 1.054 224 G CA -0.117 44.892 45.100 -0.152 0.000 0.828 224 G HN 0.843 nan 8.290 nan 0.000 0.462 225 A N 1.217 123.986 122.820 -0.085 0.000 2.366 225 A HA 0.665 4.175 4.320 -1.351 0.000 0.272 225 A C -0.135 177.491 177.584 0.071 0.000 1.135 225 A CA -0.269 51.719 52.037 -0.083 0.000 0.804 225 A CB 0.055 19.047 19.000 -0.013 0.000 1.064 225 A HN 0.466 nan 8.150 nan 0.000 0.499 226 F N 1.568 121.509 119.950 -0.016 0.000 2.484 226 F HA 0.322 4.039 4.527 -1.350 0.000 0.360 226 F C 1.592 177.386 175.800 -0.010 0.000 1.101 226 F CA -0.324 57.656 58.000 -0.033 0.000 1.251 226 F CB 0.546 39.517 39.000 -0.048 0.000 1.132 226 F HN 0.721 nan 8.300 nan 0.000 0.570 227 A N 2.189 125.109 122.820 0.167 0.000 2.070 227 A HA 0.008 3.517 4.320 -1.351 0.000 0.220 227 A C 0.978 178.605 177.584 0.071 0.000 1.159 227 A CA 1.558 53.644 52.037 0.082 0.000 0.656 227 A CB -0.195 18.822 19.000 0.029 0.000 0.800 227 A HN 0.511 nan 8.150 nan 0.000 0.453 228 S N -1.325 114.422 115.700 0.078 0.000 2.543 228 S HA 0.515 4.174 4.470 -1.351 0.000 0.273 228 S C -3.255 171.371 174.600 0.043 0.000 1.152 228 S CA -1.266 56.962 58.200 0.045 0.000 0.910 228 S CB 1.238 64.432 63.200 -0.010 0.000 1.105 228 S HN -0.048 nan 8.310 nan 0.000 0.465 229 P HA 0.243 nan 4.420 nan 0.000 0.262 229 P C -0.924 176.285 177.300 -0.152 0.000 1.199 229 P CA 0.161 63.176 63.100 -0.141 0.000 0.763 229 P CB -0.018 31.516 31.700 -0.277 0.000 0.790 230 I N 3.639 124.132 120.570 -0.128 0.000 2.312 230 I HA 0.139 3.499 4.170 -1.351 0.000 0.291 230 I C 0.904 176.876 176.117 -0.241 0.000 1.031 230 I CA -0.451 60.748 61.300 -0.169 0.000 1.293 230 I CB 0.525 38.420 38.000 -0.174 0.000 1.403 230 I HN 0.250 nan 8.210 nan 0.000 0.484 231 Q N 4.762 124.419 119.800 -0.239 0.000 2.327 231 Q HA 0.484 4.013 4.340 -1.351 0.000 0.254 231 Q C -0.983 174.798 176.000 -0.365 0.000 0.952 231 Q CA -0.329 55.291 55.803 -0.304 0.000 0.884 231 Q CB 1.624 30.242 28.738 -0.200 0.000 1.224 231 Q HN 0.406 nan 8.270 nan 0.000 0.422 232 L N 0.960 121.823 121.223 -0.601 0.000 2.341 232 L HA 0.368 3.898 4.340 -1.351 0.000 0.254 232 L C -0.982 175.621 176.870 -0.445 0.000 1.040 232 L CA -0.476 54.016 54.840 -0.580 0.000 0.837 232 L CB 2.428 44.005 42.059 -0.804 0.000 1.425 232 L HN 0.566 nan 8.230 nan 0.000 0.414 233 Q N 0.757 120.463 119.800 -0.157 0.000 2.306 233 Q HA 0.562 4.092 4.340 -1.351 0.000 0.265 233 Q C -0.847 175.289 176.000 0.227 0.000 1.022 233 Q CA -0.811 55.021 55.803 0.048 0.000 0.853 233 Q CB 2.435 31.178 28.738 0.008 0.000 1.327 233 Q HN 0.444 nan 8.270 nan 0.000 0.449 234 R N 0.420 121.069 120.500 0.249 0.000 2.541 234 R HA 0.286 3.815 4.340 -1.351 0.000 0.254 234 R C 1.180 177.538 176.300 0.098 0.000 1.130 234 R CA -0.476 55.726 56.100 0.170 0.000 1.152 234 R CB 0.564 30.916 30.300 0.086 0.000 1.222 234 R HN 0.560 nan 8.270 nan 0.000 0.579 235 R N 0.881 121.429 120.500 0.079 0.000 2.120 235 R HA -0.141 3.389 4.340 -1.351 0.000 0.234 235 R C 1.020 177.349 176.300 0.049 0.000 1.123 235 R CA 2.096 58.241 56.100 0.074 0.000 0.975 235 R CB -0.102 30.242 30.300 0.074 0.000 0.866 235 R HN 0.566 nan 8.270 nan 0.000 0.446 236 N N -1.128 117.597 118.700 0.041 0.000 2.322 236 N HA 0.083 4.012 4.740 -1.351 0.000 0.194 236 N C 0.904 176.433 175.510 0.032 0.000 1.126 236 N CA 0.784 53.851 53.050 0.029 0.000 0.845 236 N CB 0.743 39.243 38.487 0.022 0.000 0.976 236 N HN 0.309 nan 8.380 nan 0.000 0.475 237 G N -1.002 107.823 108.800 0.042 0.000 2.195 237 G HA2 -0.298 2.852 3.960 -1.351 0.000 0.246 237 G HA3 -0.298 2.852 3.960 -1.351 0.000 0.246 237 G C 0.060 174.989 174.900 0.048 0.000 0.984 237 G CA 0.288 45.410 45.100 0.037 0.000 0.633 237 G HN 0.443 nan 8.290 nan 0.000 0.525 238 S N 0.702 116.441 115.700 0.064 0.000 2.584 238 S HA 0.482 4.141 4.470 -1.351 0.000 0.270 238 S C 0.466 175.145 174.600 0.132 0.000 1.346 238 S CA 0.240 58.488 58.200 0.080 0.000 1.018 238 S CB 0.969 64.214 63.200 0.074 0.000 0.899 238 S HN 0.544 nan 8.310 nan 0.000 0.542 239 K N 1.208 121.679 120.400 0.120 0.000 2.203 239 K HA 0.665 4.175 4.320 -1.351 0.000 0.251 239 K C -0.808 175.918 176.600 0.210 0.000 0.944 239 K CA -0.541 55.810 56.287 0.107 0.000 0.829 239 K CB 1.299 33.806 32.500 0.011 0.000 1.125 239 K HN 0.620 nan 8.250 nan 0.000 0.430 240 F N -2.322 117.613 119.950 -0.025 0.000 2.645 240 F HA 0.566 4.282 4.527 -1.351 0.000 0.310 240 F C -1.009 174.754 175.800 -0.062 0.000 1.102 240 F CA -1.018 56.971 58.000 -0.020 0.000 0.952 240 F CB 1.584 40.582 39.000 -0.003 0.000 1.326 240 F HN 0.241 nan 8.300 nan 0.000 0.456 241 S N 1.423 117.077 115.700 -0.076 0.000 2.475 241 S HA 0.700 4.360 4.470 -1.351 0.000 0.298 241 S C -0.810 173.560 174.600 -0.385 0.000 1.119 241 S CA -0.771 57.212 58.200 -0.361 0.000 1.085 241 S CB 1.805 64.721 63.200 -0.474 0.000 1.028 241 S HN 0.562 nan 8.310 nan 0.000 0.489 242 V N 3.720 123.417 119.914 -0.361 0.000 2.394 242 V HA 0.274 3.584 4.120 -1.351 0.000 0.282 242 V C -0.594 175.372 176.094 -0.213 0.000 1.031 242 V CA -0.310 61.913 62.300 -0.129 0.000 0.881 242 V CB 0.592 32.453 31.823 0.062 0.000 0.982 242 V HN 0.984 nan 8.190 nan 0.000 0.451 243 Y N 0.868 121.151 120.300 -0.027 0.000 2.498 243 Y HA 0.356 4.098 4.550 -1.347 0.000 0.259 243 Y C 0.957 176.622 175.900 -0.393 0.000 1.086 243 Y CA -0.314 57.736 58.100 -0.084 0.000 1.287 243 Y CB 0.697 39.131 38.460 -0.042 0.000 1.146 243 Y HN 0.532 nan 8.280 nan 0.000 0.523 244 D N -0.691 119.472 120.400 -0.395 0.000 2.601 244 D HA 0.141 3.971 4.640 -1.351 0.000 0.230 244 D C 0.513 176.345 176.300 -0.780 0.000 1.106 244 D CA -0.195 53.440 54.000 -0.609 0.000 0.873 244 D CB 3.497 44.153 40.800 -0.241 0.000 1.515 244 D HN -0.053 nan 8.370 nan 0.000 0.468 245 V N 2.980 122.448 119.914 -0.744 0.000 2.626 245 V HA -0.212 3.098 4.120 -1.351 0.000 0.252 245 V C 2.156 178.170 176.094 -0.134 0.000 1.067 245 V CA 2.796 64.873 62.300 -0.371 0.000 1.081 245 V CB -0.367 31.306 31.823 -0.249 0.000 0.686 245 V HN 0.689 nan 8.190 nan 0.000 0.468 246 S N 0.645 116.271 115.700 -0.122 0.000 2.372 246 S HA -0.284 3.376 4.470 -1.351 0.000 0.227 246 S C 1.828 176.428 174.600 -0.000 0.000 1.044 246 S CA 2.072 60.251 58.200 -0.035 0.000 1.050 246 S CB -0.898 62.283 63.200 -0.033 0.000 0.901 246 S HN 0.505 nan 8.310 nan 0.000 0.447 247 I N 2.181 122.746 120.570 -0.009 0.000 2.264 247 I HA -0.091 3.269 4.170 -1.351 0.000 0.248 247 I C 2.260 178.421 176.117 0.075 0.000 1.111 247 I CA 1.153 62.478 61.300 0.041 0.000 1.382 247 I CB -0.594 37.445 38.000 0.065 0.000 1.060 247 I HN 0.295 nan 8.210 nan 0.000 0.418 248 L N -0.635 120.637 121.223 0.081 0.000 2.492 248 L HA -0.029 3.501 4.340 -1.351 0.000 0.223 248 L C 2.301 179.253 176.870 0.136 0.000 1.132 248 L CA 0.319 55.239 54.840 0.135 0.000 0.850 248 L CB -0.380 41.792 42.059 0.189 0.000 0.966 248 L HN 0.216 nan 8.230 nan 0.000 0.454 249 I N 1.321 121.951 120.570 0.101 0.000 2.118 249 I HA -0.228 3.132 4.170 -1.351 0.000 0.241 249 I C -0.251 175.934 176.117 0.113 0.000 1.070 249 I CA 1.625 62.985 61.300 0.101 0.000 1.327 249 I CB -1.455 36.591 38.000 0.078 0.000 1.034 249 I HN 0.262 nan 8.210 nan 0.000 0.405 250 P HA -0.000 nan 4.420 nan 0.000 0.245 250 P C 1.246 178.647 177.300 0.168 0.000 1.212 250 P CA 0.934 64.108 63.100 0.122 0.000 0.774 250 P CB 0.251 32.014 31.700 0.105 0.000 0.999 251 I N -0.315 120.370 120.570 0.193 0.000 3.098 251 I HA 0.159 3.518 4.170 -1.351 0.000 0.241 251 I C 1.584 177.916 176.117 0.358 0.000 1.081 251 I CA -0.393 61.066 61.300 0.266 0.000 1.487 251 I CB -0.779 37.343 38.000 0.203 0.000 1.366 251 I HN -0.094 nan 8.210 nan 0.000 0.463 252 I N 1.253 122.029 120.570 0.343 0.000 2.474 252 I HA 0.255 3.615 4.170 -1.351 0.000 0.287 252 I C 1.051 177.254 176.117 0.142 0.000 1.048 252 I CA 0.052 61.533 61.300 0.302 0.000 1.383 252 I CB 1.646 39.809 38.000 0.272 0.000 1.412 252 I HN 0.190 nan 8.210 nan 0.000 0.531 253 A N 7.756 130.610 122.820 0.056 0.000 1.944 253 A HA 0.394 3.904 4.320 -1.351 0.000 0.207 253 A C 0.478 178.082 177.584 0.035 0.000 1.265 253 A CA 0.301 52.364 52.037 0.043 0.000 0.712 253 A CB 0.067 19.081 19.000 0.024 0.000 0.915 253 A HN 0.598 nan 8.150 nan 0.000 0.470 254 L N -0.149 121.091 121.223 0.029 0.000 2.333 254 L HA 0.668 4.198 4.340 -1.351 0.000 0.269 254 L C -0.637 176.366 176.870 0.222 0.000 1.010 254 L CA -0.370 54.538 54.840 0.114 0.000 0.818 254 L CB 1.817 43.949 42.059 0.122 0.000 1.306 254 L HN 0.254 nan 8.230 nan 0.000 0.430 255 M N 1.773 121.446 119.600 0.122 0.000 2.518 255 M HA 0.394 4.064 4.480 -1.351 0.000 0.300 255 M C -0.914 175.289 176.300 -0.162 0.000 1.175 255 M CA -0.810 54.407 55.300 -0.138 0.000 0.890 255 M CB 3.106 35.615 32.600 -0.151 0.000 1.710 255 M HN 0.315 nan 8.290 nan 0.000 0.453 256 V N 2.869 122.424 119.914 -0.599 0.000 2.583 256 V HA 0.194 3.503 4.120 -1.351 0.000 0.287 256 V C -0.985 175.007 176.094 -0.171 0.000 1.051 256 V CA -0.168 61.928 62.300 -0.341 0.000 1.010 256 V CB 0.856 32.323 31.823 -0.592 0.000 0.988 256 V HN 0.727 nan 8.190 nan 0.000 0.478 257 Y N 7.056 127.279 120.300 -0.127 0.000 2.721 257 Y HA 0.196 3.935 4.550 -1.353 0.000 0.329 257 Y C 0.801 176.633 175.900 -0.114 0.000 1.211 257 Y CA 0.666 58.706 58.100 -0.101 0.000 1.512 257 Y CB 0.527 38.949 38.460 -0.064 0.000 1.249 257 Y HN 0.834 nan 8.280 nan 0.000 0.549 258 R N 2.841 122.923 120.500 -0.697 0.000 2.712 258 R HA 0.364 3.893 4.340 -1.351 0.000 0.132 258 R C -0.415 175.454 176.300 -0.719 0.000 1.923 258 R CA 0.571 56.350 56.100 -0.535 0.000 1.539 258 R CB -0.401 29.696 30.300 -0.338 0.000 1.362 258 R HN 0.672 nan 8.270 nan 0.000 0.472 259 C N 2.168 121.141 119.300 -0.544 0.000 2.604 259 C HA 0.712 4.362 4.460 -1.351 0.000 0.396 259 C C 0.692 175.403 174.990 -0.464 0.000 1.282 259 C CA -1.301 57.485 59.018 -0.386 0.000 2.292 259 C CB 0.535 28.148 27.740 -0.213 0.000 2.633 259 C HN 0.616 nan 8.230 nan 0.000 0.620 260 A N 3.263 125.973 122.820 -0.184 0.000 2.498 260 A HA 0.399 3.909 4.320 -1.351 0.000 0.239 260 A C -2.273 175.312 177.584 0.002 0.000 1.068 260 A CA -0.639 51.416 52.037 0.030 0.000 0.766 260 A CB -0.585 18.456 19.000 0.069 0.000 1.003 260 A HN 0.753 nan 8.150 nan 0.000 0.497 261 P HA 0.061 nan 4.420 nan 0.000 0.260 261 P C -1.631 175.661 177.300 -0.015 0.000 1.207 261 P CA -0.586 62.526 63.100 0.022 0.000 0.780 261 P CB 0.040 31.769 31.700 0.048 0.000 0.789 262 P HA -0.097 nan 4.420 nan 0.000 0.281 262 P C -1.871 175.400 177.300 -0.050 0.000 1.461 262 P CA 0.262 63.334 63.100 -0.046 0.000 0.967 262 P CB -1.591 30.075 31.700 -0.058 0.000 1.357 263 P HA 0.214 nan 4.420 nan 0.000 0.237 263 P C -0.001 177.243 177.300 -0.093 0.000 1.788 263 P CA 0.500 63.562 63.100 -0.062 0.000 1.061 263 P CB -1.313 30.353 31.700 -0.057 0.000 1.967 264 S N 2.024 117.674 115.700 -0.084 0.000 3.594 264 S HA -0.135 3.525 4.470 -1.351 0.000 0.157 264 S C 0.872 175.366 174.600 -0.177 0.000 0.330 264 S CA 0.564 58.701 58.200 -0.105 0.000 1.475 264 S CB -1.264 nan 63.200 nan 0.000 1.120 264 S HN 0.394 nan 8.310 nan 0.000 0.285 265 S N 2.316 117.878 115.700 -0.230 0.000 3.940 265 S HA 0.456 4.115 4.470 -1.351 0.000 0.210 265 S C -0.097 174.197 174.600 -0.510 0.000 1.419 265 S CA -0.678 57.279 58.200 -0.406 0.000 0.912 265 S CB -0.152 62.845 63.200 -0.338 0.000 1.489 265 S HN 0.724 nan 8.310 nan 0.000 0.469 266 Q N 2.715 122.238 119.800 -0.461 0.000 2.321 266 Q HA 0.732 4.261 4.340 -1.351 0.000 0.270 266 Q C -0.605 175.289 176.000 -0.177 0.000 1.032 266 Q CA -0.863 54.765 55.803 -0.292 0.000 0.784 266 Q CB 1.450 30.122 28.738 -0.111 0.000 1.264 266 Q HN 0.726 nan 8.270 nan 0.000 0.448 267 F N 0.000 119.946 119.950 -0.007 0.000 2.286 267 F HA 0.000 3.717 4.527 -1.350 0.000 0.279 267 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 267 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574