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 2rcv_1_G DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.446 177.584 -0.230 0.000 1.274 2 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 2 A CB 0.000 18.755 19.000 -0.409 0.000 0.831 3 Y N 2.610 122.922 120.300 0.021 0.000 2.397 3 Y HA 0.443 4.994 4.550 0.001 0.000 0.335 3 Y C 0.867 176.744 175.900 -0.039 0.000 1.213 3 Y CA 0.818 58.935 58.100 0.028 0.000 1.391 3 Y CB 0.484 38.955 38.460 0.018 0.000 1.293 3 Y HN 0.542 nan 8.280 nan 0.000 0.557 4 E N 1.483 121.775 120.200 0.153 0.000 2.369 4 E HA 0.480 4.830 4.350 0.000 0.000 0.270 4 E C -1.875 174.734 176.600 0.016 0.000 0.909 4 E CA -1.323 55.102 56.400 0.041 0.000 0.775 4 E CB 1.987 31.717 29.700 0.051 0.000 1.270 4 E HN 0.439 nan 8.360 nan 0.000 0.445 5 L N 3.289 124.469 121.223 -0.073 0.000 2.361 5 L HA 0.283 4.623 4.340 0.000 0.000 0.278 5 L C -2.174 174.717 176.870 0.034 0.000 1.113 5 L CA -1.304 53.454 54.840 -0.136 0.000 0.849 5 L CB 0.232 42.132 42.059 -0.265 0.000 1.155 5 L HN 0.474 nan 8.230 nan 0.000 0.452 6 P HA 0.139 nan 4.420 nan 0.000 0.275 6 P C -0.971 176.439 177.300 0.183 0.000 1.228 6 P CA -0.404 62.817 63.100 0.200 0.000 0.786 6 P CB 0.734 32.613 31.700 0.297 0.000 0.927 7 E N 1.002 121.239 120.200 0.060 0.000 2.366 7 E HA 0.254 4.604 4.350 0.000 0.000 0.266 7 E C -0.017 176.433 176.600 -0.250 0.000 1.051 7 E CA -0.677 55.691 56.400 -0.052 0.000 0.884 7 E CB 0.535 30.200 29.700 -0.058 0.000 1.006 7 E HN 0.380 nan 8.360 nan 0.000 0.417 8 L N 3.851 124.739 121.223 -0.558 0.000 2.397 8 L HA 0.130 4.470 4.340 0.000 0.000 0.271 8 L C -1.222 175.239 176.870 -0.683 0.000 1.148 8 L CA -1.327 53.014 54.840 -0.833 0.000 0.825 8 L CB 0.355 41.681 42.059 -1.221 0.000 1.117 8 L HN 0.485 nan 8.230 nan 0.000 0.456 9 P HA 0.036 nan 4.420 nan 0.000 0.255 9 P C -1.179 175.906 177.300 -0.359 0.000 1.301 9 P CA 0.487 63.326 63.100 -0.436 0.000 0.817 9 P CB 0.026 31.588 31.700 -0.231 0.000 1.259 10 Y N -3.322 116.878 120.300 -0.165 0.000 2.725 10 Y HA 0.694 5.244 4.550 0.001 0.000 0.333 10 Y C -0.561 175.203 175.900 -0.226 0.000 1.242 10 Y CA -2.531 55.482 58.100 -0.145 0.000 1.059 10 Y CB -0.029 38.371 38.460 -0.099 0.000 1.306 10 Y HN -0.081 nan 8.280 nan 0.000 0.454 11 A N 0.181 123.057 122.820 0.093 0.000 2.366 11 A HA 0.302 4.622 4.320 0.000 0.000 0.249 11 A C -0.113 177.495 177.584 0.040 0.000 1.084 11 A CA -0.282 51.762 52.037 0.012 0.000 0.794 11 A CB -0.297 18.743 19.000 0.068 0.000 1.034 11 A HN 0.874 nan 8.150 nan 0.000 0.491 12 Y N -0.023 120.318 120.300 0.068 0.000 2.403 12 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 12 Y C 1.592 177.541 175.900 0.081 0.000 1.143 12 Y CA 1.782 59.922 58.100 0.068 0.000 1.257 12 Y CB 0.105 38.583 38.460 0.030 0.000 0.984 12 Y HN 0.770 nan 8.280 nan 0.000 0.550 13 D N -1.343 119.173 120.400 0.194 0.000 2.402 13 D HA 0.140 4.780 4.640 0.000 0.000 0.216 13 D C 1.550 177.894 176.300 0.073 0.000 1.128 13 D CA 0.534 54.608 54.000 0.122 0.000 0.833 13 D CB -0.308 40.548 40.800 0.095 0.000 0.971 13 D HN 0.168 nan 8.370 nan 0.000 0.503 14 A N 0.412 123.270 122.820 0.063 0.000 2.119 14 A HA 0.082 4.402 4.320 0.000 0.000 0.217 14 A C 1.921 179.477 177.584 -0.046 0.000 1.153 14 A CA 0.482 52.523 52.037 0.006 0.000 0.692 14 A CB -0.456 18.552 19.000 0.013 0.000 0.799 14 A HN 0.341 nan 8.150 nan 0.000 0.458 15 L N -0.160 121.043 121.223 -0.033 0.000 2.667 15 L HA 0.146 4.486 4.340 0.000 0.000 0.232 15 L C 0.025 176.939 176.870 0.074 0.000 1.138 15 L CA -0.359 54.490 54.840 0.014 0.000 0.921 15 L CB -0.095 41.959 42.059 -0.008 0.000 1.180 15 L HN 0.231 nan 8.230 nan 0.000 0.487 16 E N 2.386 122.595 120.200 0.014 0.000 2.398 16 E HA 0.050 4.400 4.350 0.000 0.000 0.263 16 E C -1.489 174.976 176.600 -0.225 0.000 1.046 16 E CA -0.973 55.394 56.400 -0.055 0.000 0.908 16 E CB 0.915 30.600 29.700 -0.024 0.000 0.963 16 E HN 0.040 nan 8.360 nan 0.000 0.431 17 P HA 0.053 nan 4.420 nan 0.000 0.262 17 P C 0.534 177.748 177.300 -0.144 0.000 1.304 17 P CA 0.316 63.284 63.100 -0.220 0.000 0.859 17 P CB 0.319 31.912 31.700 -0.178 0.000 1.310 18 H N 0.843 119.999 119.070 0.143 0.000 2.321 18 H HA 0.095 4.652 4.556 0.000 0.000 0.300 18 H C 1.061 176.593 175.328 0.340 0.000 1.087 18 H CA 0.932 57.121 56.048 0.233 0.000 1.319 18 H CB 0.006 29.860 29.762 0.153 0.000 1.379 18 H HN 0.232 nan 8.280 nan 0.000 0.501 19 I N 3.198 123.976 120.570 0.347 0.000 2.478 19 I HA 0.050 4.220 4.170 0.000 0.000 0.287 19 I C -0.347 175.906 176.117 0.226 0.000 1.042 19 I CA -0.974 60.542 61.300 0.360 0.000 1.067 19 I CB 2.237 40.474 38.000 0.394 0.000 1.233 19 I HN 0.086 nan 8.210 nan 0.000 0.431 20 D N 6.347 126.860 120.400 0.188 0.000 2.382 20 D HA -0.027 4.613 4.640 0.000 0.000 0.240 20 D C 0.696 177.087 176.300 0.151 0.000 1.146 20 D CA -0.356 53.715 54.000 0.119 0.000 0.897 20 D CB 1.764 42.604 40.800 0.066 0.000 1.197 20 D HN 0.586 nan 8.370 nan 0.000 0.432 21 K N 1.164 121.635 120.400 0.117 0.000 2.063 21 K HA -0.266 4.054 4.320 0.000 0.000 0.208 21 K C 1.841 178.515 176.600 0.123 0.000 1.048 21 K CA 1.542 57.912 56.287 0.138 0.000 0.928 21 K CB -0.026 32.532 32.500 0.098 0.000 0.713 21 K HN 0.607 nan 8.250 nan 0.000 0.442 22 E N -0.311 119.938 120.200 0.083 0.000 2.058 22 E HA -0.177 4.173 4.350 0.000 0.000 0.194 22 E C 1.655 178.321 176.600 0.110 0.000 0.997 22 E CA 1.927 58.364 56.400 0.061 0.000 0.801 22 E CB -0.039 29.686 29.700 0.041 0.000 0.746 22 E HN 0.312 nan 8.360 nan 0.000 0.450 23 T N 1.185 115.832 114.554 0.155 0.000 2.684 23 T HA -0.178 4.172 4.350 0.000 0.000 0.267 23 T C 1.826 176.727 174.700 0.336 0.000 1.036 23 T CA 1.620 63.853 62.100 0.222 0.000 1.148 23 T CB -0.111 68.898 68.868 0.235 0.000 0.863 23 T HN 0.187 nan 8.240 nan 0.000 0.436 24 M N 1.670 121.483 119.600 0.354 0.000 2.080 24 M HA -0.112 4.368 4.480 0.000 0.000 0.260 24 M C 2.843 179.381 176.300 0.397 0.000 1.068 24 M CA 2.061 57.619 55.300 0.429 0.000 1.109 24 M CB -2.025 30.822 32.600 0.410 0.000 1.342 24 M HN 0.519 nan 8.290 nan 0.000 0.405 25 T N -0.830 113.838 114.554 0.191 0.000 2.708 25 T HA -0.106 4.244 4.350 0.000 0.000 0.266 25 T C 1.915 176.635 174.700 0.035 0.000 1.037 25 T CA 1.429 63.456 62.100 -0.123 0.000 1.146 25 T CB -0.763 67.916 68.868 -0.314 0.000 0.865 25 T HN 0.371 nan 8.240 nan 0.000 0.435 26 I N 0.631 121.261 120.570 0.100 0.000 2.252 26 I HA -0.108 4.062 4.170 0.000 0.000 0.245 26 I C 2.802 179.069 176.117 0.250 0.000 1.102 26 I CA 1.675 63.032 61.300 0.094 0.000 1.385 26 I CB -0.613 37.437 38.000 0.084 0.000 1.064 26 I HN 0.409 nan 8.210 nan 0.000 0.414 27 H N -0.327 118.925 119.070 0.303 0.000 2.352 27 H HA -0.249 4.307 4.556 0.000 0.000 0.299 27 H C 2.415 178.052 175.328 0.515 0.000 1.097 27 H CA 1.798 58.120 56.048 0.457 0.000 1.311 27 H CB 0.155 30.299 29.762 0.637 0.000 1.377 27 H HN 0.387 nan 8.280 nan 0.000 0.504 28 H N -0.636 118.644 119.070 0.350 0.000 2.306 28 H HA -0.083 4.474 4.556 0.000 0.000 0.307 28 H C 2.318 177.724 175.328 0.131 0.000 1.061 28 H CA 1.684 57.845 56.048 0.189 0.000 1.359 28 H CB 0.088 29.797 29.762 -0.088 0.000 1.407 28 H HN 0.467 nan 8.280 nan 0.000 0.517 29 T N -1.265 113.291 114.554 0.004 0.000 3.035 29 T HA 0.012 4.362 4.350 0.000 0.000 0.268 29 T C 1.535 176.147 174.700 -0.147 0.000 1.109 29 T CA 0.516 62.530 62.100 -0.143 0.000 1.119 29 T CB 0.232 69.039 68.868 -0.101 0.000 0.900 29 T HN 0.125 nan 8.240 nan 0.000 0.503 30 K N 0.006 120.327 120.400 -0.131 0.000 2.313 30 K HA 0.245 4.565 4.320 0.000 0.000 0.215 30 K C 2.341 178.751 176.600 -0.317 0.000 1.109 30 K CA 0.555 56.692 56.287 -0.249 0.000 0.895 30 K CB -0.740 31.555 32.500 -0.342 0.000 1.234 30 K HN 0.343 nan 8.250 nan 0.000 0.463 31 H N 0.744 119.702 119.070 -0.187 0.000 2.270 31 H HA -0.116 4.440 4.556 0.000 0.000 0.299 31 H C 2.225 177.278 175.328 -0.458 0.000 1.077 31 H CA 1.894 57.706 56.048 -0.393 0.000 1.294 31 H CB -0.416 29.105 29.762 -0.402 0.000 1.371 31 H HN 0.435 nan 8.280 nan 0.000 0.491 32 H N 0.574 119.569 119.070 -0.125 0.000 2.353 32 H HA -0.118 4.438 4.556 0.000 0.000 0.300 32 H C 2.436 177.727 175.328 -0.062 0.000 1.090 32 H CA 0.812 56.847 56.048 -0.022 0.000 1.327 32 H CB 0.219 30.155 29.762 0.291 0.000 1.383 32 H HN 0.273 nan 8.280 nan 0.000 0.508 33 N N -0.246 118.405 118.700 -0.082 0.000 2.149 33 N HA -0.146 4.594 4.740 0.000 0.000 0.188 33 N C 1.493 176.925 175.510 -0.130 0.000 1.019 33 N CA 1.840 54.787 53.050 -0.172 0.000 0.857 33 N CB -0.087 38.279 38.487 -0.202 0.000 0.997 33 N HN 0.340 nan 8.380 nan 0.000 0.426 34 T N 0.141 114.581 114.554 -0.190 0.000 2.788 34 T HA -0.106 4.244 4.350 0.000 0.000 0.268 34 T C 1.390 176.037 174.700 -0.088 0.000 1.044 34 T CA 1.029 63.016 62.100 -0.188 0.000 1.139 34 T CB -0.328 68.366 68.868 -0.290 0.000 0.867 34 T HN 0.302 nan 8.240 nan 0.000 0.454 35 Y N 1.049 121.367 120.300 0.031 0.000 2.200 35 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 35 Y C 2.565 178.473 175.900 0.013 0.000 1.137 35 Y CA -0.281 57.851 58.100 0.052 0.000 1.163 35 Y CB -1.224 37.299 38.460 0.105 0.000 0.988 35 Y HN 0.026 nan 8.280 nan 0.000 0.518 36 V N -0.759 119.217 119.914 0.103 0.000 2.295 36 V HA -0.297 3.823 4.120 0.000 0.000 0.246 36 V C 2.229 178.317 176.094 -0.011 0.000 1.049 36 V CA 2.372 64.622 62.300 -0.083 0.000 1.024 36 V CB -1.194 30.492 31.823 -0.230 0.000 0.648 36 V HN 0.409 nan 8.190 nan 0.000 0.447 37 T N 0.590 115.137 114.554 -0.012 0.000 2.684 37 T HA -0.184 4.166 4.350 0.000 0.000 0.267 37 T C 1.810 176.530 174.700 0.034 0.000 1.036 37 T CA 1.825 63.925 62.100 -0.001 0.000 1.148 37 T CB -0.396 68.457 68.868 -0.025 0.000 0.863 37 T HN 0.432 nan 8.240 nan 0.000 0.436 38 N N 1.061 119.794 118.700 0.055 0.000 2.331 38 N HA 0.016 4.756 4.740 0.000 0.000 0.180 38 N C 1.682 177.245 175.510 0.088 0.000 1.019 38 N CA 0.401 53.496 53.050 0.075 0.000 0.881 38 N CB -0.519 38.029 38.487 0.103 0.000 0.972 38 N HN 0.226 nan 8.380 nan 0.000 0.435 39 L N 1.472 122.753 121.223 0.096 0.000 2.027 39 L HA -0.001 4.339 4.340 0.000 0.000 0.206 39 L C 1.541 178.497 176.870 0.144 0.000 1.074 39 L CA 1.664 56.560 54.840 0.095 0.000 0.745 39 L CB -0.791 41.292 42.059 0.039 0.000 0.898 39 L HN 0.041 nan 8.230 nan 0.000 0.433 40 N N 0.185 118.977 118.700 0.153 0.000 2.166 40 N HA -0.179 4.561 4.740 0.000 0.000 0.186 40 N C 1.689 177.254 175.510 0.092 0.000 1.019 40 N CA 1.362 54.502 53.050 0.151 0.000 0.856 40 N CB -0.172 38.376 38.487 0.101 0.000 0.993 40 N HN 0.485 nan 8.380 nan 0.000 0.426 41 K N 0.430 120.873 120.400 0.070 0.000 2.365 41 K HA 0.097 4.417 4.320 0.000 0.000 0.199 41 K C 1.836 178.470 176.600 0.057 0.000 1.045 41 K CA 0.692 57.010 56.287 0.052 0.000 0.962 41 K CB 0.137 32.661 32.500 0.041 0.000 0.759 41 K HN 0.113 nan 8.250 nan 0.000 0.469 42 A N 1.120 123.984 122.820 0.072 0.000 1.903 42 A HA -0.063 4.257 4.320 0.000 0.000 0.213 42 A C 2.161 179.788 177.584 0.073 0.000 1.185 42 A CA 1.086 53.165 52.037 0.069 0.000 0.628 42 A CB -0.330 18.714 19.000 0.073 0.000 0.830 42 A HN 0.164 nan 8.150 nan 0.000 0.446 43 V N -1.376 118.598 119.914 0.099 0.000 3.623 43 V HA 0.124 4.244 4.120 0.000 0.000 0.271 43 V C 0.648 176.782 176.094 0.066 0.000 1.248 43 V CA 0.521 62.880 62.300 0.100 0.000 1.156 43 V CB -1.151 30.773 31.823 0.168 0.000 0.870 43 V HN 0.512 nan 8.190 nan 0.000 0.453 44 E N 1.039 121.272 120.200 0.055 0.000 2.465 44 E HA 0.341 4.691 4.350 0.000 0.000 0.260 44 E C 1.406 178.021 176.600 0.025 0.000 0.980 44 E CA 1.002 57.422 56.400 0.032 0.000 0.927 44 E CB 0.151 29.867 29.700 0.028 0.000 0.934 44 E HN 0.682 nan 8.360 nan 0.000 0.459 45 G N 4.028 112.838 108.800 0.016 0.000 2.241 45 G HA2 -0.285 3.676 3.960 0.000 0.000 0.244 45 G HA3 -0.285 3.676 3.960 0.000 0.000 0.244 45 G C 0.203 175.111 174.900 0.015 0.000 0.998 45 G CA 0.196 45.303 45.100 0.013 0.000 0.621 45 G HN 0.615 nan 8.290 nan 0.000 0.519 46 N N 0.805 119.518 118.700 0.021 0.000 2.437 46 N HA 0.488 5.229 4.740 0.000 0.000 0.259 46 N C 1.310 176.831 175.510 0.018 0.000 0.983 46 N CA 0.554 53.618 53.050 0.023 0.000 0.937 46 N CB 1.233 39.741 38.487 0.035 0.000 1.122 46 N HN 0.115 nan 8.380 nan 0.000 0.499 47 T N 2.028 116.589 114.554 0.012 0.000 2.809 47 T HA -0.006 4.344 4.350 0.000 0.000 0.260 47 T C 1.864 176.570 174.700 0.010 0.000 1.039 47 T CA 1.233 63.336 62.100 0.005 0.000 1.141 47 T CB -0.150 68.719 68.868 0.002 0.000 0.869 47 T HN 0.629 nan 8.240 nan 0.000 0.437 48 A N 1.562 124.392 122.820 0.016 0.000 1.917 48 A HA -0.072 4.248 4.320 0.000 0.000 0.219 48 A C 2.293 179.897 177.584 0.034 0.000 1.182 48 A CA 1.445 53.495 52.037 0.021 0.000 0.633 48 A CB -0.934 18.078 19.000 0.020 0.000 0.819 48 A HN 0.472 nan 8.150 nan 0.000 0.448 49 L N -1.334 119.916 121.223 0.046 0.000 2.068 49 L HA -0.075 4.265 4.340 0.000 0.000 0.204 49 L C 3.095 180.028 176.870 0.104 0.000 1.076 49 L CA 0.871 55.758 54.840 0.079 0.000 0.753 49 L CB -0.683 41.428 42.059 0.088 0.000 0.910 49 L HN 0.416 nan 8.230 nan 0.000 0.439 50 A N 0.392 123.245 122.820 0.055 0.000 1.978 50 A HA -0.219 4.101 4.320 0.000 0.000 0.220 50 A C 1.995 179.532 177.584 -0.078 0.000 1.170 50 A CA 1.840 53.860 52.037 -0.028 0.000 0.636 50 A CB -0.569 18.395 19.000 -0.061 0.000 0.810 50 A HN 0.456 nan 8.150 nan 0.000 0.448 51 N N 0.085 118.774 118.700 -0.019 0.000 2.396 51 N HA -0.029 4.711 4.740 0.000 0.000 0.180 51 N C 0.194 175.719 175.510 0.024 0.000 1.028 51 N CA 0.608 53.648 53.050 -0.016 0.000 0.893 51 N CB -0.060 38.425 38.487 -0.004 0.000 0.967 51 N HN 0.548 nan 8.380 nan 0.000 0.440 52 K N 1.382 121.825 120.400 0.072 0.000 2.237 52 K HA 0.127 4.447 4.320 0.000 0.000 0.270 52 K C 0.649 177.364 176.600 0.193 0.000 1.015 52 K CA -0.264 56.086 56.287 0.106 0.000 0.949 52 K CB 0.903 33.464 32.500 0.102 0.000 0.976 52 K HN 0.045 nan 8.250 nan 0.000 0.472 53 S N 0.568 116.361 115.700 0.155 0.000 2.589 53 S HA -0.020 4.451 4.470 0.000 0.000 0.265 53 S C 1.258 175.973 174.600 0.191 0.000 1.342 53 S CA -0.797 57.526 58.200 0.206 0.000 1.005 53 S CB 1.318 64.580 63.200 0.104 0.000 0.909 53 S HN 0.466 nan 8.310 nan 0.000 0.555 54 V N 1.324 121.320 119.914 0.136 0.000 2.392 54 V HA -0.158 3.962 4.120 0.000 0.000 0.249 54 V C 2.256 178.294 176.094 -0.094 0.000 1.059 54 V CA 2.510 64.743 62.300 -0.111 0.000 1.051 54 V CB -1.160 30.492 31.823 -0.285 0.000 0.658 54 V HN 0.946 nan 8.190 nan 0.000 0.455 55 E N 0.323 120.481 120.200 -0.070 0.000 2.051 55 E HA -0.217 4.134 4.350 0.000 0.000 0.192 55 E C 2.144 178.710 176.600 -0.057 0.000 0.991 55 E CA 1.919 58.269 56.400 -0.083 0.000 0.799 55 E CB -0.264 29.395 29.700 -0.068 0.000 0.748 55 E HN 0.757 nan 8.360 nan 0.000 0.449 56 E N 0.047 120.237 120.200 -0.017 0.000 2.106 56 E HA -0.154 4.196 4.350 0.000 0.000 0.192 56 E C 1.969 178.568 176.600 -0.003 0.000 0.984 56 E CA 0.570 56.967 56.400 -0.005 0.000 0.806 56 E CB -0.093 29.618 29.700 0.019 0.000 0.750 56 E HN 0.086 nan 8.360 nan 0.000 0.458 57 L N 1.034 122.264 121.223 0.012 0.000 2.012 57 L HA -0.163 4.177 4.340 0.000 0.000 0.210 57 L C 2.373 179.230 176.870 -0.022 0.000 1.073 57 L CA 1.629 56.478 54.840 0.015 0.000 0.748 57 L CB -0.458 41.620 42.059 0.032 0.000 0.891 57 L HN 0.149 nan 8.230 nan 0.000 0.431 58 V N -2.991 116.889 119.914 -0.057 0.000 3.041 58 V HA 0.078 4.198 4.120 0.000 0.000 0.260 58 V C 2.427 178.476 176.094 -0.075 0.000 1.105 58 V CA 1.039 63.294 62.300 -0.075 0.000 1.125 58 V CB -1.630 30.123 31.823 -0.117 0.000 0.730 58 V HN 0.411 nan 8.190 nan 0.000 0.479 59 A N 0.575 123.354 122.820 -0.068 0.000 1.972 59 A HA -0.129 4.192 4.320 0.000 0.000 0.219 59 A C 1.406 178.962 177.584 -0.046 0.000 1.169 59 A CA 1.843 53.840 52.037 -0.066 0.000 0.635 59 A CB -0.438 18.528 19.000 -0.056 0.000 0.810 59 A HN 0.657 nan 8.150 nan 0.000 0.446 60 D N -1.120 119.261 120.400 -0.031 0.000 2.443 60 D HA 0.418 5.058 4.640 0.000 0.000 0.281 60 D C 0.542 176.834 176.300 -0.012 0.000 1.210 60 D CA -0.308 53.681 54.000 -0.020 0.000 0.875 60 D CB -0.045 40.748 40.800 -0.012 0.000 1.125 60 D HN 0.143 nan 8.370 nan 0.000 0.503 61 L N 0.897 122.111 121.223 -0.016 0.000 2.456 61 L HA -0.011 4.329 4.340 0.000 0.000 0.224 61 L C 1.250 178.120 176.870 -0.000 0.000 1.148 61 L CA 0.656 55.491 54.840 -0.008 0.000 0.825 61 L CB 0.024 42.076 42.059 -0.012 0.000 0.937 61 L HN 0.309 nan 8.230 nan 0.000 0.450 62 D N -0.589 119.809 120.400 -0.002 0.000 2.269 62 D HA -0.102 4.538 4.640 0.000 0.000 0.208 62 D C 2.160 178.464 176.300 0.005 0.000 0.963 62 D CA 1.446 55.447 54.000 0.002 0.000 0.864 62 D CB 0.146 40.946 40.800 -0.001 0.000 0.936 62 D HN 0.365 nan 8.370 nan 0.000 0.505 63 S N -0.133 115.570 115.700 0.006 0.000 2.593 63 S HA 0.087 4.557 4.470 0.000 0.000 0.217 63 S C 0.696 175.305 174.600 0.015 0.000 0.966 63 S CA -0.387 57.819 58.200 0.010 0.000 0.914 63 S CB 0.068 63.274 63.200 0.010 0.000 0.776 63 S HN -0.142 nan 8.310 nan 0.000 0.523 64 V N 3.285 123.208 119.914 0.015 0.000 2.439 64 V HA 0.408 4.528 4.120 0.000 0.000 0.282 64 V C -2.393 173.713 176.094 0.020 0.000 1.039 64 V CA -2.255 60.058 62.300 0.021 0.000 0.913 64 V CB 1.018 32.855 31.823 0.022 0.000 0.983 64 V HN 0.162 nan 8.190 nan 0.000 0.460 65 P HA 0.036 nan 4.420 nan 0.000 0.264 65 P C 0.777 178.089 177.300 0.021 0.000 1.183 65 P CA 0.271 63.383 63.100 0.020 0.000 0.763 65 P CB 0.483 32.196 31.700 0.022 0.000 0.807 66 E N 2.650 122.861 120.200 0.018 0.000 2.160 66 E HA -0.258 4.092 4.350 0.000 0.000 0.195 66 E C 1.576 178.189 176.600 0.022 0.000 0.991 66 E CA 1.182 57.593 56.400 0.019 0.000 0.810 66 E CB -0.337 29.373 29.700 0.016 0.000 0.742 66 E HN 0.590 nan 8.360 nan 0.000 0.466 67 N N 1.775 120.488 118.700 0.022 0.000 2.364 67 N HA -0.171 4.569 4.740 0.000 0.000 0.183 67 N C 1.739 177.265 175.510 0.028 0.000 1.022 67 N CA 1.384 54.448 53.050 0.023 0.000 0.883 67 N CB -0.257 38.243 38.487 0.022 0.000 0.965 67 N HN 0.432 nan 8.380 nan 0.000 0.438 68 I N -4.393 116.195 120.570 0.030 0.000 4.338 68 I HA 0.336 4.506 4.170 0.000 0.000 0.329 68 I C 2.058 178.196 176.117 0.035 0.000 1.378 68 I CA -0.647 60.674 61.300 0.036 0.000 1.170 68 I CB 0.216 38.240 38.000 0.040 0.000 1.206 68 I HN -0.198 nan 8.210 nan 0.000 0.432 69 R N 1.678 122.196 120.500 0.030 0.000 2.103 69 R HA -0.133 4.207 4.340 0.000 0.000 0.242 69 R C 1.869 178.186 176.300 0.029 0.000 1.142 69 R CA 2.595 58.711 56.100 0.026 0.000 0.960 69 R CB -0.311 30.002 30.300 0.022 0.000 0.858 69 R HN 0.394 nan 8.270 nan 0.000 0.439 70 T N 0.299 114.874 114.554 0.034 0.000 2.777 70 T HA -0.084 4.266 4.350 0.000 0.000 0.266 70 T C 1.768 176.498 174.700 0.050 0.000 1.040 70 T CA 1.278 63.403 62.100 0.042 0.000 1.141 70 T CB -0.288 68.608 68.868 0.046 0.000 0.868 70 T HN 0.474 nan 8.240 nan 0.000 0.444 71 A N 0.946 123.798 122.820 0.052 0.000 1.908 71 A HA -0.073 4.247 4.320 0.000 0.000 0.218 71 A C 2.565 180.181 177.584 0.053 0.000 1.181 71 A CA 1.493 53.567 52.037 0.062 0.000 0.627 71 A CB -1.001 18.036 19.000 0.060 0.000 0.818 71 A HN 0.365 nan 8.150 nan 0.000 0.445 72 V N -0.035 119.903 119.914 0.039 0.000 2.358 72 V HA -0.222 3.898 4.120 0.000 0.000 0.246 72 V C 2.608 178.703 176.094 0.002 0.000 1.047 72 V CA 2.130 64.444 62.300 0.022 0.000 1.035 72 V CB -0.840 30.997 31.823 0.023 0.000 0.658 72 V HN 0.686 nan 8.190 nan 0.000 0.452 73 R N 0.630 121.136 120.500 0.009 0.000 2.082 73 R HA -0.208 4.132 4.340 0.000 0.000 0.234 73 R C 2.241 178.538 176.300 -0.005 0.000 1.136 73 R CA 2.335 58.435 56.100 -0.001 0.000 0.935 73 R CB -0.328 29.982 30.300 0.017 0.000 0.842 73 R HN 0.521 nan 8.270 nan 0.000 0.430 74 N N 0.541 119.257 118.700 0.026 0.000 2.106 74 N HA -0.117 4.623 4.740 0.000 0.000 0.188 74 N C 1.351 176.828 175.510 -0.055 0.000 1.029 74 N CA 1.359 54.428 53.050 0.031 0.000 0.848 74 N CB -0.482 38.071 38.487 0.110 0.000 1.007 74 N HN 0.355 nan 8.380 nan 0.000 0.423 75 N N 0.154 118.860 118.700 0.010 0.000 2.333 75 N HA 0.009 4.749 4.740 0.000 0.000 0.178 75 N C 1.775 177.274 175.510 -0.019 0.000 1.018 75 N CA 0.773 53.844 53.050 0.035 0.000 0.882 75 N CB -0.245 38.324 38.487 0.137 0.000 0.984 75 N HN 0.259 nan 8.380 nan 0.000 0.434 76 G N 0.559 109.333 108.800 -0.042 0.000 2.394 76 G HA2 -0.121 3.840 3.960 0.000 0.000 0.215 76 G HA3 -0.121 3.840 3.960 0.000 0.000 0.215 76 G C 1.561 176.392 174.900 -0.115 0.000 1.165 76 G CA 0.950 46.001 45.100 -0.081 0.000 0.784 76 G HN 0.375 nan 8.290 nan 0.000 0.535 77 G N 0.810 109.527 108.800 -0.138 0.000 2.408 77 G HA2 0.077 4.038 3.960 0.000 0.000 0.217 77 G HA3 0.077 4.038 3.960 0.000 0.000 0.217 77 G C 1.765 176.510 174.900 -0.259 0.000 1.150 77 G CA 1.336 46.323 45.100 -0.189 0.000 0.776 77 G HN 0.559 nan 8.290 nan 0.000 0.542 78 G N -0.019 108.562 108.800 -0.366 0.000 2.418 78 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 78 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 78 G C 1.655 176.503 174.900 -0.087 0.000 1.158 78 G CA 1.442 46.169 45.100 -0.622 0.000 0.771 78 G HN 0.531 nan 8.290 nan 0.000 0.545 79 H N 1.245 120.265 119.070 -0.083 0.000 2.357 79 H HA 0.210 4.766 4.556 0.000 0.000 0.301 79 H C 2.639 177.975 175.328 0.013 0.000 1.082 79 H CA 1.626 57.739 56.048 0.108 0.000 1.342 79 H CB -0.482 29.338 29.762 0.097 0.000 1.389 79 H HN 0.259 nan 8.280 nan 0.000 0.511 80 A N 0.645 123.325 122.820 -0.233 0.000 1.898 80 A HA -0.178 4.142 4.320 0.000 0.000 0.216 80 A C 2.259 179.663 177.584 -0.300 0.000 1.181 80 A CA 1.593 53.444 52.037 -0.310 0.000 0.620 80 A CB -0.385 18.455 19.000 -0.267 0.000 0.819 80 A HN 0.514 nan 8.150 nan 0.000 0.442 81 N N -0.355 118.113 118.700 -0.388 0.000 2.120 81 N HA -0.131 4.609 4.740 0.000 0.000 0.188 81 N C 1.510 176.632 175.510 -0.646 0.000 1.024 81 N CA 1.836 54.483 53.050 -0.672 0.000 0.852 81 N CB -0.639 37.110 38.487 -1.229 0.000 1.003 81 N HN 0.727 nan 8.380 nan 0.000 0.424 82 H N 0.417 119.214 119.070 -0.456 0.000 2.403 82 H HA 0.099 4.655 4.556 0.000 0.000 0.298 82 H C 1.988 176.982 175.328 -0.557 0.000 1.059 82 H CA 1.040 56.720 56.048 -0.613 0.000 1.363 82 H CB 0.139 29.362 29.762 -0.899 0.000 1.410 82 H HN 0.172 nan 8.280 nan 0.000 0.528 83 K N 0.563 120.918 120.400 -0.075 0.000 2.063 83 K HA -0.163 4.157 4.320 0.000 0.000 0.208 83 K C 1.953 178.605 176.600 0.087 0.000 1.048 83 K CA 1.231 57.640 56.287 0.204 0.000 0.928 83 K CB -0.152 32.389 32.500 0.068 0.000 0.713 83 K HN 0.174 nan 8.250 nan 0.000 0.442 84 L N 0.455 121.667 121.223 -0.020 0.000 2.044 84 L HA -0.068 4.273 4.340 0.000 0.000 0.205 84 L C 2.009 178.945 176.870 0.110 0.000 1.075 84 L CA 1.489 56.357 54.840 0.046 0.000 0.747 84 L CB -0.782 41.298 42.059 0.035 0.000 0.903 84 L HN 0.174 nan 8.230 nan 0.000 0.435 85 F N -0.322 119.531 119.950 -0.162 0.000 2.091 85 F HA -0.281 4.246 4.527 0.000 0.000 0.299 85 F C 1.926 177.736 175.800 0.017 0.000 1.103 85 F CA 1.949 59.871 58.000 -0.130 0.000 1.228 85 F CB -0.838 37.972 39.000 -0.317 0.000 0.984 85 F HN 0.208 nan 8.300 nan 0.000 0.477 86 W N -0.032 121.385 121.300 0.194 0.000 2.363 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.296 86 W C 2.630 179.195 176.519 0.076 0.000 1.212 86 W CA 1.188 58.585 57.345 0.088 0.000 1.260 86 W CB -1.211 28.301 29.460 0.087 0.000 1.131 86 W HN 0.105 nan 8.180 nan 0.000 0.530 87 T N -1.231 113.481 114.554 0.264 0.000 3.072 87 T HA -0.033 4.318 4.350 0.000 0.000 0.266 87 T C 1.385 176.150 174.700 0.108 0.000 1.127 87 T CA 0.736 62.938 62.100 0.171 0.000 1.107 87 T CB -0.428 68.518 68.868 0.130 0.000 0.910 87 T HN 0.179 nan 8.240 nan 0.000 0.513 88 L N -0.016 121.245 121.223 0.063 0.000 2.567 88 L HA 0.440 4.780 4.340 0.000 0.000 0.225 88 L C 0.449 177.248 176.870 -0.117 0.000 1.119 88 L CA -0.043 54.780 54.840 -0.027 0.000 0.871 88 L CB -0.092 41.978 42.059 0.020 0.000 1.036 88 L HN 0.241 nan 8.230 nan 0.000 0.459 89 L N -1.299 119.888 121.223 -0.060 0.000 2.334 89 L HA 0.609 4.949 4.340 0.000 0.000 0.272 89 L C -0.059 176.740 176.870 -0.119 0.000 1.020 89 L CA -0.371 54.380 54.840 -0.149 0.000 0.812 89 L CB 1.822 43.773 42.059 -0.180 0.000 1.264 89 L HN -0.162 nan 8.230 nan 0.000 0.439 90 S N 0.238 115.788 115.700 -0.250 0.000 2.542 90 S HA 0.416 4.886 4.470 0.000 0.000 0.276 90 S C -2.411 172.062 174.600 -0.211 0.000 1.148 90 S CA -0.806 57.268 58.200 -0.209 0.000 0.886 90 S CB 1.996 65.162 63.200 -0.057 0.000 1.109 90 S HN 0.438 nan 8.310 nan 0.000 0.458 91 P HA 0.080 nan 4.420 nan 0.000 0.233 91 P C 0.127 177.411 177.300 -0.028 0.000 1.167 91 P CA 0.849 63.896 63.100 -0.089 0.000 0.770 91 P CB -0.220 31.444 31.700 -0.060 0.000 0.837 92 N N -0.692 117.992 118.700 -0.027 0.000 2.204 92 N HA 0.169 4.909 4.740 0.000 0.000 0.219 92 N C 1.126 176.629 175.510 -0.011 0.000 1.151 92 N CA -0.074 52.974 53.050 -0.004 0.000 0.867 92 N CB 0.243 38.736 38.487 0.009 0.000 1.043 92 N HN 0.060 nan 8.380 nan 0.000 0.516 93 G N -0.586 108.186 108.800 -0.046 0.000 2.486 93 G HA2 0.522 4.482 3.960 0.000 0.000 0.272 93 G HA3 0.522 4.482 3.960 0.000 0.000 0.272 93 G C 0.591 175.478 174.900 -0.021 0.000 1.426 93 G CA 0.154 45.219 45.100 -0.058 0.000 1.058 93 G HN 0.376 nan 8.290 nan 0.000 0.531 94 G N -2.646 106.158 108.800 0.006 0.000 2.548 94 G HA2 0.491 4.451 3.960 0.000 0.000 0.208 94 G HA3 0.491 4.451 3.960 0.000 0.000 0.208 94 G C 0.936 175.965 174.900 0.215 0.000 1.308 94 G CA 0.514 45.672 45.100 0.097 0.000 0.924 94 G HN 2.780 nan 8.290 nan 0.000 0.540 95 G N -0.632 108.258 108.800 0.150 0.000 2.539 95 G HA2 0.366 4.326 3.960 0.000 0.000 0.256 95 G HA3 0.366 4.326 3.960 0.000 0.000 0.256 95 G C 0.048 174.916 174.900 -0.053 0.000 1.233 95 G CA 1.425 46.561 45.100 0.059 0.000 0.936 95 G HN 2.467 nan 8.290 nan 0.000 0.571 96 E N -0.466 119.512 120.200 -0.370 0.000 2.416 96 E HA 0.688 5.038 4.350 0.000 0.000 0.273 96 E C -3.095 172.840 176.600 -1.109 0.000 0.935 96 E CA -2.155 53.580 56.400 -1.108 0.000 0.784 96 E CB 2.125 31.228 29.700 -0.996 0.000 1.301 96 E HN 0.429 nan 8.360 nan 0.000 0.454 97 P HA 0.100 nan 4.420 nan 0.000 0.271 97 P C -0.597 176.368 177.300 -0.559 0.000 1.233 97 P CA 0.082 62.602 63.100 -0.967 0.000 0.789 97 P CB 0.625 31.644 31.700 -1.136 0.000 0.951 98 T N -3.415 110.943 114.554 -0.327 0.000 2.696 98 T HA 0.667 5.017 4.350 0.000 0.000 0.291 98 T C 0.453 175.055 174.700 -0.163 0.000 1.095 98 T CA -0.151 61.816 62.100 -0.222 0.000 1.026 98 T CB 1.016 69.795 68.868 -0.148 0.000 1.390 98 T HN 0.705 nan 8.240 nan 0.000 0.513 99 G N 0.768 109.500 108.800 -0.114 0.000 2.582 99 G HA2 0.033 3.993 3.960 0.000 0.000 0.288 99 G HA3 0.033 3.993 3.960 0.000 0.000 0.288 99 G C 1.211 176.059 174.900 -0.088 0.000 1.247 99 G CA 1.181 46.237 45.100 -0.074 0.000 0.972 99 G HN 1.832 nan 8.290 nan 0.000 0.557 100 A N -1.431 121.362 122.820 -0.045 0.000 1.902 100 A HA 0.196 4.516 4.320 0.000 0.000 0.217 100 A C 2.604 180.059 177.584 -0.214 0.000 1.181 100 A CA 2.787 54.801 52.037 -0.038 0.000 0.623 100 A CB -0.392 18.680 19.000 0.119 0.000 0.818 100 A HN 1.737 nan 8.150 nan 0.000 0.443 101 L N -0.032 120.987 121.223 -0.341 0.000 2.012 101 L HA -0.128 4.212 4.340 0.000 0.000 0.210 101 L C 2.627 179.248 176.870 -0.415 0.000 1.073 101 L CA 2.383 56.862 54.840 -0.601 0.000 0.748 101 L CB -0.859 40.959 42.059 -0.401 0.000 0.891 101 L HN 0.340 nan 8.230 nan 0.000 0.431 102 A N -0.883 121.741 122.820 -0.326 0.000 1.933 102 A HA -0.240 4.081 4.320 0.000 0.000 0.218 102 A C 2.235 179.694 177.584 -0.208 0.000 1.175 102 A CA 1.673 53.522 52.037 -0.314 0.000 0.628 102 A CB -0.723 18.095 19.000 -0.303 0.000 0.814 102 A HN 0.574 nan 8.150 nan 0.000 0.444 103 E N 0.530 120.631 120.200 -0.166 0.000 2.051 103 E HA -0.198 4.152 4.350 0.000 0.000 0.192 103 E C 1.754 178.303 176.600 -0.084 0.000 0.991 103 E CA 2.019 58.358 56.400 -0.102 0.000 0.799 103 E CB -0.339 29.319 29.700 -0.071 0.000 0.748 103 E HN 0.671 nan 8.360 nan 0.000 0.449 104 E N 0.084 120.216 120.200 -0.114 0.000 2.106 104 E HA -0.079 4.272 4.350 0.000 0.000 0.192 104 E C 2.213 178.797 176.600 -0.027 0.000 0.984 104 E CA 1.181 57.541 56.400 -0.067 0.000 0.806 104 E CB -0.216 29.443 29.700 -0.069 0.000 0.750 104 E HN 0.352 nan 8.360 nan 0.000 0.458 105 I N 1.411 121.956 120.570 -0.040 0.000 2.226 105 I HA -0.280 3.890 4.170 0.000 0.000 0.245 105 I C 1.645 177.875 176.117 0.188 0.000 1.100 105 I CA 0.954 62.331 61.300 0.128 0.000 1.374 105 I CB -0.294 37.634 38.000 -0.120 0.000 1.057 105 I HN 0.155 nan 8.210 nan 0.000 0.413 106 N N -0.063 118.666 118.700 0.048 0.000 2.331 106 N HA -0.138 4.602 4.740 0.000 0.000 0.180 106 N C 1.940 177.471 175.510 0.035 0.000 1.019 106 N CA 1.236 54.318 53.050 0.053 0.000 0.881 106 N CB -0.221 38.265 38.487 -0.001 0.000 0.972 106 N HN 0.228 nan 8.380 nan 0.000 0.435 107 S N 0.054 115.755 115.700 0.000 0.000 2.395 107 S HA 0.029 4.499 4.470 0.000 0.000 0.225 107 S C 1.915 176.474 174.600 -0.068 0.000 1.027 107 S CA 0.511 58.696 58.200 -0.026 0.000 0.965 107 S CB 0.037 63.219 63.200 -0.030 0.000 0.812 107 S HN 0.024 nan 8.310 nan 0.000 0.482 108 V N 0.342 120.173 119.914 -0.139 0.000 2.500 108 V HA 0.161 4.281 4.120 0.000 0.000 0.243 108 V C 1.491 177.305 176.094 -0.467 0.000 1.039 108 V CA 1.278 63.353 62.300 -0.374 0.000 1.053 108 V CB -0.599 30.837 31.823 -0.646 0.000 0.695 108 V HN 0.539 nan 8.190 nan 0.000 0.463 109 F N -0.024 119.977 119.950 0.085 0.000 2.721 109 F HA 0.549 5.076 4.527 0.000 0.000 0.301 109 F C 1.856 177.698 175.800 0.070 0.000 1.096 109 F CA 0.750 58.817 58.000 0.111 0.000 1.308 109 F CB 0.428 39.555 39.000 0.212 0.000 1.086 109 F HN 0.229 nan 8.300 nan 0.000 0.587 110 G N 0.422 109.323 108.800 0.168 0.000 2.399 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 110 G C 0.307 175.264 174.900 0.096 0.000 1.096 110 G CA 0.108 45.270 45.100 0.103 0.000 0.650 110 G HN 0.802 nan 8.290 nan 0.000 0.512 111 S N -1.535 114.248 115.700 0.139 0.000 2.615 111 S HA 0.590 5.060 4.470 0.000 0.000 0.268 111 S C 0.252 174.940 174.600 0.146 0.000 1.146 111 S CA 0.413 58.674 58.200 0.102 0.000 0.818 111 S CB 0.747 63.977 63.200 0.051 0.000 1.111 111 S HN 1.368 nan 8.310 nan 0.000 0.465 112 F N 1.745 121.648 119.950 -0.078 0.000 2.134 112 F HA 0.063 4.590 4.527 0.000 0.000 0.299 112 F C 1.584 177.318 175.800 -0.110 0.000 1.097 112 F CA 2.115 60.033 58.000 -0.137 0.000 1.264 112 F CB -0.803 38.032 39.000 -0.275 0.000 1.001 112 F HN 0.731 nan 8.300 nan 0.000 0.479 113 D N 0.166 120.421 120.400 -0.241 0.000 2.117 113 D HA -0.163 4.477 4.640 0.000 0.000 0.197 113 D C 2.217 178.343 176.300 -0.290 0.000 0.987 113 D CA 1.499 55.276 54.000 -0.372 0.000 0.829 113 D CB -0.158 40.528 40.800 -0.190 0.000 0.961 113 D HN 0.292 nan 8.370 nan 0.000 0.460 114 K N -0.432 119.897 120.400 -0.119 0.000 2.097 114 K HA -0.115 4.205 4.320 0.000 0.000 0.205 114 K C 2.017 178.575 176.600 -0.070 0.000 1.050 114 K CA 0.654 56.913 56.287 -0.047 0.000 0.938 114 K CB -0.266 32.271 32.500 0.062 0.000 0.718 114 K HN 0.178 nan 8.250 nan 0.000 0.442 115 F N 2.588 122.410 119.950 -0.213 0.000 2.102 115 F HA -0.188 4.339 4.527 0.000 0.000 0.298 115 F C 1.809 177.389 175.800 -0.368 0.000 1.105 115 F CA 1.537 59.300 58.000 -0.394 0.000 1.239 115 F CB -0.058 38.639 39.000 -0.505 0.000 0.991 115 F HN -0.178 nan 8.300 nan 0.000 0.474 116 K N 0.257 120.138 120.400 -0.866 0.000 2.103 116 K HA -0.198 4.122 4.320 0.000 0.000 0.207 116 K C 1.999 178.345 176.600 -0.422 0.000 1.048 116 K CA 1.965 57.647 56.287 -1.010 0.000 0.930 116 K CB -0.320 31.328 32.500 -1.420 0.000 0.716 116 K HN 0.461 nan 8.250 nan 0.000 0.444 117 E N 0.729 120.737 120.200 -0.319 0.000 2.077 117 E HA -0.204 4.146 4.350 0.000 0.000 0.193 117 E C 2.172 178.715 176.600 -0.096 0.000 0.989 117 E CA 1.092 57.405 56.400 -0.145 0.000 0.800 117 E CB 0.056 29.690 29.700 -0.110 0.000 0.746 117 E HN 0.331 nan 8.360 nan 0.000 0.452 118 Q N -0.172 119.549 119.800 -0.131 0.000 2.079 118 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 118 Q C 2.017 177.972 176.000 -0.075 0.000 0.974 118 Q CA 1.122 56.888 55.803 -0.062 0.000 0.840 118 Q CB -0.183 28.563 28.738 0.014 0.000 0.898 118 Q HN 0.247 nan 8.270 nan 0.000 0.430 119 F N 1.195 120.932 119.950 -0.354 0.000 2.134 119 F HA -0.192 4.335 4.527 0.000 0.000 0.299 119 F C 2.186 177.940 175.800 -0.077 0.000 1.097 119 F CA 1.345 59.205 58.000 -0.234 0.000 1.264 119 F CB -0.229 38.557 39.000 -0.357 0.000 1.001 119 F HN 0.010 nan 8.300 nan 0.000 0.479 120 A N 0.156 123.080 122.820 0.173 0.000 1.933 120 A HA -0.075 4.245 4.320 0.000 0.000 0.218 120 A C 2.347 179.895 177.584 -0.061 0.000 1.175 120 A CA 1.659 53.751 52.037 0.092 0.000 0.628 120 A CB -1.470 17.629 19.000 0.165 0.000 0.814 120 A HN 0.482 nan 8.150 nan 0.000 0.444 121 A N -0.278 122.507 122.820 -0.060 0.000 1.930 121 A HA 0.234 4.554 4.320 0.000 0.000 0.217 121 A C 2.457 179.981 177.584 -0.101 0.000 1.175 121 A CA 1.825 53.823 52.037 -0.065 0.000 0.627 121 A CB -0.847 18.131 19.000 -0.037 0.000 0.815 121 A HN 0.977 nan 8.150 nan 0.000 0.443 122 A N -0.156 122.570 122.820 -0.155 0.000 1.930 122 A HA 0.238 4.558 4.320 0.000 0.000 0.217 122 A C 2.471 179.905 177.584 -0.251 0.000 1.175 122 A CA 1.830 53.757 52.037 -0.184 0.000 0.627 122 A CB -0.896 17.969 19.000 -0.225 0.000 0.815 122 A HN 0.949 nan 8.150 nan 0.000 0.443 123 A N -0.112 122.488 122.820 -0.366 0.000 1.898 123 A HA 0.204 4.524 4.320 0.000 0.000 0.216 123 A C 2.460 179.904 177.584 -0.234 0.000 1.181 123 A CA 1.953 53.767 52.037 -0.372 0.000 0.620 123 A CB -0.928 17.806 19.000 -0.445 0.000 0.819 123 A HN 1.019 nan 8.150 nan 0.000 0.442 124 A N -0.762 121.953 122.820 -0.174 0.000 2.014 124 A HA 0.234 4.554 4.320 0.000 0.000 0.218 124 A C 2.205 179.746 177.584 -0.072 0.000 1.163 124 A CA 1.538 53.503 52.037 -0.120 0.000 0.652 124 A CB -0.970 17.977 19.000 -0.089 0.000 0.808 124 A HN 0.717 nan 8.150 nan 0.000 0.449 125 G N -0.806 107.953 108.800 -0.068 0.000 2.712 125 G HA2 0.061 4.022 3.960 0.000 0.000 0.212 125 G HA3 0.061 4.022 3.960 0.000 0.000 0.212 125 G C 0.890 175.792 174.900 0.004 0.000 1.142 125 G CA 0.160 45.246 45.100 -0.023 0.000 0.789 125 G HN 0.448 nan 8.290 nan 0.000 0.535 126 R N 0.531 121.008 120.500 -0.038 0.000 2.345 126 R HA 0.228 4.568 4.340 0.000 0.000 0.331 126 R C -1.141 175.161 176.300 0.004 0.000 1.067 126 R CA -1.367 54.718 56.100 -0.024 0.000 0.962 126 R CB -0.881 29.364 30.300 -0.092 0.000 0.987 126 R HN -0.024 nan 8.270 nan 0.000 0.451 127 F N 5.511 125.408 119.950 -0.087 0.000 2.438 127 F HA 0.487 5.014 4.527 0.000 0.000 0.356 127 F C 1.114 176.841 175.800 -0.121 0.000 1.099 127 F CA 1.394 59.340 58.000 -0.089 0.000 1.185 127 F CB 0.604 39.563 39.000 -0.067 0.000 1.115 127 F HN 0.905 nan 8.300 nan 0.000 0.526 128 G N 3.351 111.733 108.800 -0.696 0.000 2.508 128 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 128 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 128 G C -0.834 173.769 174.900 -0.495 0.000 1.287 128 G CA -0.499 44.258 45.100 -0.572 0.000 0.916 128 G HN 0.829 nan 8.290 nan 0.000 0.574 129 S N 0.277 115.609 115.700 -0.614 0.000 2.610 129 S HA 0.813 5.284 4.470 0.000 0.000 0.273 129 S C 0.767 175.013 174.600 -0.589 0.000 1.274 129 S CA 0.890 58.515 58.200 -0.958 0.000 1.023 129 S CB 1.206 63.281 63.200 -1.875 0.000 0.962 129 S HN 2.293 nan 8.310 nan 0.000 0.523 130 G N 0.333 108.872 108.800 -0.436 0.000 2.336 130 G HA2 0.431 4.392 3.960 0.000 0.000 0.286 130 G HA3 0.431 4.392 3.960 0.000 0.000 0.286 130 G C -2.635 172.239 174.900 -0.043 0.000 1.269 130 G CA -0.900 44.221 45.100 0.035 0.000 0.873 130 G HN 0.554 nan 8.290 nan 0.000 0.494 131 W N -0.260 120.952 121.300 -0.148 0.000 3.127 131 W HA 0.758 5.419 4.660 0.001 0.000 0.330 131 W C 0.050 176.176 176.519 -0.654 0.000 1.187 131 W CA -0.205 56.830 57.345 -0.517 0.000 1.198 131 W CB 2.413 31.378 29.460 -0.824 0.000 1.408 131 W HN 0.955 nan 8.180 nan 0.000 0.529 132 A N 1.798 124.254 122.820 -0.606 0.000 2.317 132 A HA 0.901 5.221 4.320 0.000 0.000 0.327 132 A C -1.800 175.467 177.584 -0.528 0.000 1.178 132 A CA -0.470 51.201 52.037 -0.610 0.000 0.817 132 A CB 0.514 18.950 19.000 -0.941 0.000 1.189 132 A HN 0.648 nan 8.150 nan 0.000 0.489 133 W N 0.835 122.177 121.300 0.071 0.000 2.962 133 W HA 0.609 5.269 4.660 0.000 0.000 0.341 133 W C -0.859 175.957 176.519 0.495 0.000 1.155 133 W CA -0.705 56.842 57.345 0.338 0.000 1.165 133 W CB 1.937 31.519 29.460 0.204 0.000 1.435 133 W HN 0.544 nan 8.180 nan 0.000 0.546 134 L N 3.925 125.654 121.223 0.844 0.000 2.343 134 L HA 0.828 5.168 4.340 0.000 0.000 0.278 134 L C -0.689 176.483 176.870 0.504 0.000 0.996 134 L CA -0.873 54.380 54.840 0.689 0.000 0.831 134 L CB 0.851 43.315 42.059 0.675 0.000 1.232 134 L HN 0.381 nan 8.230 nan 0.000 0.413 135 V N 2.748 122.901 119.914 0.398 0.000 3.167 135 V HA 0.764 4.885 4.120 0.000 0.000 0.310 135 V C -1.165 175.067 176.094 0.230 0.000 1.207 135 V CA -0.809 61.644 62.300 0.255 0.000 1.059 135 V CB 2.092 33.992 31.823 0.129 0.000 1.079 135 V HN 0.398 nan 8.190 nan 0.000 0.446 136 V N 2.613 122.618 119.914 0.151 0.000 2.370 136 V HA 0.502 4.622 4.120 0.000 0.000 0.283 136 V C -0.181 175.954 176.094 0.068 0.000 1.023 136 V CA -0.206 62.168 62.300 0.123 0.000 0.857 136 V CB 0.845 32.711 31.823 0.072 0.000 0.985 136 V HN 0.999 nan 8.190 nan 0.000 0.443 137 N N 4.572 123.314 118.700 0.070 0.000 2.448 137 N HA 0.266 5.007 4.740 0.000 0.000 0.279 137 N C -0.077 175.451 175.510 0.031 0.000 1.025 137 N CA -0.471 52.603 53.050 0.041 0.000 0.898 137 N CB 0.704 39.222 38.487 0.051 0.000 1.303 137 N HN 0.726 nan 8.380 nan 0.000 0.495 138 N N 2.728 121.436 118.700 0.013 0.000 2.725 138 N HA -0.187 4.553 4.740 0.000 0.000 0.249 138 N C 0.612 176.128 175.510 0.010 0.000 1.103 138 N CA 1.352 54.406 53.050 0.008 0.000 0.707 138 N CB -1.368 37.125 38.487 0.010 0.000 1.043 138 N HN 1.029 nan 8.380 nan 0.000 0.553 139 G N -1.006 107.800 108.800 0.010 0.000 2.136 139 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 139 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 139 G C -0.141 174.784 174.900 0.041 0.000 0.989 139 G CA 0.858 45.964 45.100 0.009 0.000 0.682 139 G HN 0.543 nan 8.290 nan 0.000 0.522 140 K N -0.561 119.875 120.400 0.061 0.000 2.469 140 K HA 0.609 4.929 4.320 0.000 0.000 0.254 140 K C 0.146 176.822 176.600 0.126 0.000 0.939 140 K CA -1.025 55.312 56.287 0.082 0.000 0.812 140 K CB 2.018 34.543 32.500 0.041 0.000 1.301 140 K HN 0.089 nan 8.250 nan 0.000 0.433 141 L N 2.339 123.657 121.223 0.159 0.000 2.416 141 L HA 0.254 4.594 4.340 0.000 0.000 0.272 141 L C -0.011 177.008 176.870 0.247 0.000 1.161 141 L CA 0.459 55.451 54.840 0.253 0.000 0.845 141 L CB 0.382 42.636 42.059 0.325 0.000 1.119 141 L HN 0.580 nan 8.230 nan 0.000 0.464 142 E N 3.025 123.451 120.200 0.376 0.000 2.372 142 E HA 0.472 4.822 4.350 0.000 0.000 0.279 142 E C -1.330 175.564 176.600 0.489 0.000 0.946 142 E CA -0.720 55.911 56.400 0.386 0.000 0.769 142 E CB 2.821 32.654 29.700 0.221 0.000 1.230 142 E HN 0.394 nan 8.360 nan 0.000 0.442 143 I N 1.964 122.839 120.570 0.508 0.000 2.392 143 I HA 0.390 4.560 4.170 0.000 0.000 0.295 143 I C 0.152 176.445 176.117 0.294 0.000 0.985 143 I CA -0.097 61.468 61.300 0.442 0.000 1.221 143 I CB 1.502 39.740 38.000 0.397 0.000 1.366 143 I HN 0.612 nan 8.210 nan 0.000 0.467 144 T N 1.101 115.827 114.554 0.287 0.000 2.787 144 T HA 0.570 4.920 4.350 0.000 0.000 0.297 144 T C -0.799 174.048 174.700 0.245 0.000 1.221 144 T CA -0.856 61.383 62.100 0.232 0.000 1.006 144 T CB 1.933 70.938 68.868 0.227 0.000 1.328 144 T HN 0.445 nan 8.240 nan 0.000 0.509 145 S N 0.193 116.023 115.700 0.216 0.000 2.541 145 S HA 0.802 5.273 4.470 0.000 0.000 0.280 145 S C -0.862 173.895 174.600 0.262 0.000 1.112 145 S CA -0.385 57.930 58.200 0.191 0.000 0.925 145 S CB 1.402 64.623 63.200 0.036 0.000 1.067 145 S HN 1.322 nan 8.310 nan 0.000 0.479 146 T N 1.985 116.751 114.554 0.352 0.000 2.907 146 T HA 0.772 5.122 4.350 0.000 0.000 0.292 146 T C -3.192 171.663 174.700 0.259 0.000 1.043 146 T CA -2.008 60.284 62.100 0.320 0.000 1.003 146 T CB 1.788 70.918 68.868 0.436 0.000 1.084 146 T HN 0.433 nan 8.240 nan 0.000 0.483 147 P HA 0.307 nan 4.420 nan 0.000 0.284 147 P C 0.060 177.484 177.300 0.206 0.000 1.258 147 P CA -0.062 63.114 63.100 0.127 0.000 0.824 147 P CB 0.699 32.441 31.700 0.070 0.000 1.038 148 N N 0.463 119.256 118.700 0.156 0.000 1.194 148 N HA -0.255 4.485 4.740 0.000 0.000 0.131 148 N C 0.516 176.488 175.510 0.770 0.000 0.688 148 N CA 1.220 54.500 53.050 0.382 0.000 0.927 148 N CB -1.263 37.379 38.487 0.258 0.000 1.224 148 N HN 0.547 nan 8.380 nan 0.000 0.529 149 Q N 1.263 121.363 119.800 0.500 0.000 2.175 149 Q HA 0.246 4.586 4.340 0.000 0.000 0.225 149 Q C -1.229 174.828 176.000 0.095 0.000 0.837 149 Q CA 0.175 56.141 55.803 0.272 0.000 1.032 149 Q CB 0.088 28.838 28.738 0.020 0.000 1.137 149 Q HN 0.374 nan 8.270 nan 0.000 0.483 150 D N 1.047 121.539 120.400 0.153 0.000 2.414 150 D HA 0.072 4.713 4.640 0.000 0.000 0.242 150 D C -0.085 176.213 176.300 -0.002 0.000 1.129 150 D CA 0.442 54.477 54.000 0.060 0.000 0.885 150 D CB 1.014 41.865 40.800 0.085 0.000 1.198 150 D HN -0.099 nan 8.370 nan 0.000 0.437 151 S N 1.134 116.752 115.700 -0.137 0.000 2.503 151 S HA 0.462 4.932 4.470 0.000 0.000 0.301 151 S C -2.062 172.312 174.600 -0.375 0.000 1.087 151 S CA -1.719 56.274 58.200 -0.345 0.000 1.042 151 S CB 1.649 64.624 63.200 -0.374 0.000 1.043 151 S HN 0.005 nan 8.310 nan 0.000 0.489 152 P HA 0.023 nan 4.420 nan 0.000 0.225 152 P C 1.209 178.333 177.300 -0.293 0.000 1.148 152 P CA 0.726 63.569 63.100 -0.428 0.000 0.779 152 P CB 0.054 31.404 31.700 -0.583 0.000 0.780 153 L N -1.185 119.846 121.223 -0.320 0.000 2.127 153 L HA -0.167 4.173 4.340 0.000 0.000 0.211 153 L C 2.029 178.812 176.870 -0.146 0.000 1.089 153 L CA 1.386 56.099 54.840 -0.212 0.000 0.757 153 L CB -0.884 41.048 42.059 -0.213 0.000 0.899 153 L HN -0.010 nan 8.230 nan 0.000 0.434 154 S N -0.768 114.847 115.700 -0.142 0.000 2.515 154 S HA -0.097 4.373 4.470 0.000 0.000 0.231 154 S C 1.324 175.881 174.600 -0.072 0.000 0.987 154 S CA 0.794 58.938 58.200 -0.092 0.000 0.936 154 S CB -0.121 63.031 63.200 -0.081 0.000 0.766 154 S HN 0.482 nan 8.310 nan 0.000 0.528 155 E N -0.028 120.122 120.200 -0.083 0.000 2.548 155 E HA 0.294 4.644 4.350 0.000 0.000 0.206 155 E C 0.961 177.530 176.600 -0.053 0.000 1.005 155 E CA 0.052 56.417 56.400 -0.058 0.000 0.951 155 E CB 0.586 30.254 29.700 -0.053 0.000 1.035 155 E HN 0.431 nan 8.360 nan 0.000 0.470 156 G N 2.230 110.992 108.800 -0.064 0.000 2.143 156 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 156 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 156 G C 0.012 174.879 174.900 -0.055 0.000 0.981 156 G CA 0.198 45.266 45.100 -0.053 0.000 0.665 156 G HN 0.149 nan 8.290 nan 0.000 0.528 157 K N 0.242 120.594 120.400 -0.080 0.000 2.156 157 K HA 0.625 4.945 4.320 0.000 0.000 0.254 157 K C -0.462 176.073 176.600 -0.109 0.000 0.950 157 K CA -0.497 55.745 56.287 -0.075 0.000 0.849 157 K CB 1.581 34.035 32.500 -0.077 0.000 1.100 157 K HN 0.049 nan 8.250 nan 0.000 0.434 158 T N 4.393 118.907 114.554 -0.068 0.000 2.772 158 T HA 0.271 4.621 4.350 0.000 0.000 0.288 158 T C -2.475 172.201 174.700 -0.041 0.000 0.994 158 T CA -1.615 60.442 62.100 -0.072 0.000 0.951 158 T CB 1.087 69.933 68.868 -0.037 0.000 0.933 158 T HN 0.381 nan 8.240 nan 0.000 0.447 159 P HA 0.300 nan 4.420 nan 0.000 0.280 159 P C 0.371 177.748 177.300 0.128 0.000 1.244 159 P CA -0.460 62.641 63.100 0.001 0.000 0.784 159 P CB 0.961 32.510 31.700 -0.252 0.000 0.913 160 I N 0.224 120.939 120.570 0.242 0.000 4.403 160 I HA 0.413 4.583 4.170 0.000 0.000 0.331 160 I C -0.188 176.085 176.117 0.260 0.000 1.327 160 I CA -0.120 61.319 61.300 0.232 0.000 1.175 160 I CB 0.569 38.724 38.000 0.258 0.000 1.165 160 I HN 0.087 nan 8.210 nan 0.000 0.413 161 L N 1.511 122.955 121.223 0.369 0.000 2.513 161 L HA 0.918 5.258 4.340 0.000 0.000 0.261 161 L C -0.942 176.263 176.870 0.559 0.000 0.945 161 L CA -0.211 54.847 54.840 0.365 0.000 0.848 161 L CB 2.040 44.264 42.059 0.276 0.000 1.334 161 L HN 0.153 nan 8.230 nan 0.000 0.407 162 G N 3.332 112.415 108.800 0.471 0.000 2.706 162 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 162 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 162 G C -2.584 172.421 174.900 0.177 0.000 1.403 162 G CA -0.607 44.639 45.100 0.242 0.000 0.954 162 G HN 0.726 nan 8.290 nan 0.000 0.500 163 L N 1.177 122.304 121.223 -0.161 0.000 2.376 163 L HA 0.595 4.935 4.340 0.000 0.000 0.275 163 L C -0.935 175.373 176.870 -0.935 0.000 0.987 163 L CA -0.891 53.593 54.840 -0.593 0.000 0.828 163 L CB 1.979 43.576 42.059 -0.769 0.000 1.249 163 L HN 0.471 nan 8.230 nan 0.000 0.409 164 D N 3.145 122.636 120.400 -1.515 0.000 2.358 164 D HA 0.099 4.739 4.640 0.000 0.000 0.258 164 D C 0.801 176.609 176.300 -0.821 0.000 1.223 164 D CA 0.265 53.089 54.000 -1.959 0.000 0.886 164 D CB 1.383 40.963 40.800 -2.033 0.000 1.120 164 D HN 0.443 nan 8.370 nan 0.000 0.482 165 V N 2.651 122.163 119.914 -0.670 0.000 3.542 165 V HA 0.335 4.455 4.120 0.000 0.000 0.296 165 V C 0.251 176.259 176.094 -0.145 0.000 1.364 165 V CA -0.716 61.430 62.300 -0.255 0.000 1.118 165 V CB -0.884 30.774 31.823 -0.274 0.000 0.972 165 V HN 0.279 nan 8.190 nan 0.000 0.430 166 W N 1.688 122.622 121.300 -0.610 0.000 2.170 166 W HA 0.298 4.958 4.660 0.000 0.000 0.342 166 W C 1.622 177.701 176.519 -0.734 0.000 1.294 166 W CA 0.252 57.191 57.345 -0.678 0.000 1.246 166 W CB 0.358 29.177 29.460 -1.068 0.000 1.156 166 W HN 0.260 nan 8.180 nan 0.000 0.572 167 E N 0.514 120.401 120.200 -0.521 0.000 2.204 167 E HA -0.273 4.077 4.350 0.000 0.000 0.195 167 E C 1.964 178.139 176.600 -0.708 0.000 0.990 167 E CA 1.559 57.461 56.400 -0.831 0.000 0.821 167 E CB -0.261 29.085 29.700 -0.590 0.000 0.750 167 E HN 0.657 nan 8.360 nan 0.000 0.477 168 H N -0.603 118.240 119.070 -0.377 0.000 2.489 168 H HA 0.097 4.653 4.556 0.000 0.000 0.293 168 H C 1.849 176.906 175.328 -0.451 0.000 1.066 168 H CA 0.772 56.600 56.048 -0.367 0.000 1.305 168 H CB -0.026 29.448 29.762 -0.481 0.000 1.386 168 H HN 0.115 nan 8.280 nan 0.000 0.551 169 A N 1.017 123.594 122.820 -0.405 0.000 2.119 169 A HA -0.087 4.234 4.320 0.000 0.000 0.217 169 A C 1.462 178.896 177.584 -0.249 0.000 1.153 169 A CA 1.048 52.914 52.037 -0.284 0.000 0.692 169 A CB -0.615 18.237 19.000 -0.246 0.000 0.799 169 A HN 0.799 nan 8.150 nan 0.000 0.458 170 Y N -7.567 112.498 120.300 -0.391 0.000 2.729 170 Y HA 0.387 4.937 4.550 0.000 0.000 0.266 170 Y C 1.331 177.217 175.900 -0.024 0.000 1.064 170 Y CA -0.680 57.215 58.100 -0.341 0.000 1.251 170 Y CB -0.284 37.574 38.460 -1.004 0.000 1.379 170 Y HN -0.006 nan 8.280 nan 0.000 0.569 171 Y N 1.752 121.810 120.300 -0.403 0.000 2.224 171 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 171 Y C 2.020 177.896 175.900 -0.041 0.000 1.146 171 Y CA 2.021 59.999 58.100 -0.203 0.000 1.182 171 Y CB -0.103 38.189 38.460 -0.279 0.000 0.983 171 Y HN 0.246 nan 8.280 nan 0.000 0.524 172 L N -0.597 120.655 121.223 0.049 0.000 2.083 172 L HA -0.245 4.095 4.340 0.000 0.000 0.209 172 L C 1.927 178.754 176.870 -0.072 0.000 1.083 172 L CA 1.909 56.755 54.840 0.010 0.000 0.752 172 L CB -0.440 41.646 42.059 0.044 0.000 0.899 172 L HN 0.223 nan 8.230 nan 0.000 0.433 173 N N -1.542 117.103 118.700 -0.092 0.000 2.414 173 N HA -0.056 4.684 4.740 0.000 0.000 0.177 173 N C 1.230 176.440 175.510 -0.500 0.000 1.062 173 N CA 0.563 53.431 53.050 -0.302 0.000 0.890 173 N CB 0.297 38.553 38.487 -0.385 0.000 1.070 173 N HN 0.216 nan 8.380 nan 0.000 0.454 174 Y N -0.226 120.061 120.300 -0.020 0.000 2.453 174 Y HA 0.327 4.877 4.550 0.000 0.000 0.247 174 Y C 0.774 176.586 175.900 -0.146 0.000 1.124 174 Y CA -0.459 57.629 58.100 -0.018 0.000 1.243 174 Y CB 0.322 38.830 38.460 0.080 0.000 1.213 174 Y HN -0.168 nan 8.280 nan 0.000 0.523 175 Q N 0.279 119.881 119.800 -0.330 0.000 1.795 175 Q HA -0.402 3.938 4.340 0.000 0.000 0.404 175 Q C 1.143 176.865 176.000 -0.462 0.000 0.847 175 Q CA 2.169 57.358 55.803 -1.023 0.000 0.799 175 Q CB -1.171 27.207 28.738 -0.599 0.000 3.822 175 Q HN 0.677 nan 8.270 nan 0.000 0.742 176 N N -0.162 118.446 118.700 -0.154 0.000 2.512 176 N HA -0.067 4.673 4.740 0.000 0.000 0.183 176 N C 0.097 175.680 175.510 0.122 0.000 1.073 176 N CA 0.807 53.949 53.050 0.153 0.000 0.911 176 N CB -0.041 38.523 38.487 0.128 0.000 0.964 176 N HN 0.228 nan 8.380 nan 0.000 0.447 177 R N 1.102 121.649 120.500 0.079 0.000 4.576 177 R HA 0.110 4.450 4.340 0.000 0.000 0.185 177 R C 1.082 177.342 176.300 -0.067 0.000 1.837 177 R CA -0.223 55.904 56.100 0.045 0.000 1.520 177 R CB -0.077 30.281 30.300 0.096 0.000 1.403 177 R HN 0.356 nan 8.270 nan 0.000 0.831 178 R N 1.441 121.823 120.500 -0.196 0.000 2.105 178 R HA -0.116 4.224 4.340 0.000 0.000 0.239 178 R C -0.860 175.245 176.300 -0.324 0.000 1.135 178 R CA 1.385 57.174 56.100 -0.519 0.000 0.967 178 R CB -0.493 29.515 30.300 -0.486 0.000 0.861 178 R HN 0.241 nan 8.270 nan 0.000 0.442 179 P HA -0.116 nan 4.420 nan 0.000 0.216 179 P C 0.328 177.551 177.300 -0.129 0.000 1.150 179 P CA 1.302 64.326 63.100 -0.128 0.000 0.837 179 P CB -0.026 31.637 31.700 -0.061 0.000 0.786 180 D N -2.017 118.318 120.400 -0.109 0.000 2.178 180 D HA -0.181 4.460 4.640 0.000 0.000 0.202 180 D C 1.813 177.910 176.300 -0.339 0.000 0.974 180 D CA 1.063 55.019 54.000 -0.072 0.000 0.841 180 D CB -0.823 40.056 40.800 0.133 0.000 0.953 180 D HN 0.228 nan 8.370 nan 0.000 0.478 181 Y N 1.492 121.281 120.300 -0.852 0.000 2.163 181 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 181 Y C 2.107 177.686 175.900 -0.535 0.000 1.136 181 Y CA 1.107 58.522 58.100 -1.142 0.000 1.147 181 Y CB -0.522 37.290 38.460 -1.081 0.000 0.987 181 Y HN -0.124 nan 8.280 nan 0.000 0.509 182 I N -0.403 119.815 120.570 -0.587 0.000 2.208 182 I HA -0.342 3.828 4.170 0.000 0.000 0.245 182 I C 2.458 178.353 176.117 -0.370 0.000 1.097 182 I CA 1.654 62.619 61.300 -0.559 0.000 1.363 182 I CB -0.571 37.238 38.000 -0.318 0.000 1.051 182 I HN 0.162 nan 8.210 nan 0.000 0.413 183 S N 0.643 116.252 115.700 -0.151 0.000 2.368 183 S HA -0.131 4.339 4.470 0.000 0.000 0.225 183 S C 2.225 176.854 174.600 0.047 0.000 1.030 183 S CA 1.321 59.564 58.200 0.072 0.000 0.999 183 S CB -0.317 62.937 63.200 0.090 0.000 0.844 183 S HN 0.552 nan 8.310 nan 0.000 0.459 184 A N 0.769 123.566 122.820 -0.039 0.000 2.015 184 A HA 0.000 4.320 4.320 0.000 0.000 0.219 184 A C 1.794 179.333 177.584 -0.075 0.000 1.163 184 A CA 0.929 52.997 52.037 0.052 0.000 0.646 184 A CB -0.762 18.375 19.000 0.229 0.000 0.806 184 A HN 0.493 nan 8.150 nan 0.000 0.448 185 F N -0.192 119.492 119.950 -0.443 0.000 2.120 185 F HA -0.217 4.310 4.527 0.000 0.000 0.300 185 F C 1.785 177.323 175.800 -0.436 0.000 1.095 185 F CA 1.420 59.086 58.000 -0.557 0.000 1.249 185 F CB -0.747 37.719 39.000 -0.889 0.000 0.995 185 F HN 0.434 nan 8.300 nan 0.000 0.480 186 W N 0.782 121.918 121.300 -0.273 0.000 2.387 186 W HA -0.189 4.471 4.660 0.000 0.000 0.272 186 W C 2.054 178.416 176.519 -0.262 0.000 1.224 186 W CA 0.690 57.858 57.345 -0.295 0.000 1.210 186 W CB -0.671 28.745 29.460 -0.073 0.000 1.125 186 W HN -0.003 nan 8.180 nan 0.000 0.572 187 N N 0.211 118.818 118.700 -0.155 0.000 2.457 187 N HA -0.085 4.655 4.740 0.000 0.000 0.180 187 N C 1.474 176.775 175.510 -0.348 0.000 1.050 187 N CA 1.688 54.553 53.050 -0.308 0.000 0.906 187 N CB -0.098 37.936 38.487 -0.755 0.000 0.968 187 N HN 0.251 nan 8.380 nan 0.000 0.445 188 V N -2.792 116.899 119.914 -0.372 0.000 3.380 188 V HA 0.290 4.410 4.120 0.000 0.000 0.307 188 V C 0.655 176.528 176.094 -0.369 0.000 1.434 188 V CA -0.325 61.796 62.300 -0.297 0.000 1.075 188 V CB -0.051 31.650 31.823 -0.205 0.000 0.954 188 V HN -0.264 nan 8.190 nan 0.000 0.444 189 V N 2.730 122.328 119.914 -0.526 0.000 2.585 189 V HA 0.093 4.214 4.120 0.000 0.000 0.296 189 V C 0.657 176.428 176.094 -0.537 0.000 1.035 189 V CA 0.403 62.279 62.300 -0.707 0.000 1.084 189 V CB 0.630 31.816 31.823 -1.062 0.000 0.953 189 V HN 0.728 nan 8.190 nan 0.000 0.483 190 N N 3.579 122.015 118.700 -0.440 0.000 2.767 190 N HA 0.136 4.876 4.740 0.000 0.000 0.238 190 N C 0.510 175.873 175.510 -0.246 0.000 1.083 190 N CA -0.497 52.413 53.050 -0.233 0.000 0.964 190 N CB 0.256 38.678 38.487 -0.108 0.000 1.252 190 N HN 0.744 nan 8.380 nan 0.000 0.512 191 W N 1.625 122.893 121.300 -0.054 0.000 2.421 191 W HA -0.072 4.589 4.660 0.000 0.000 0.270 191 W C 1.478 177.968 176.519 -0.048 0.000 1.233 191 W CA -0.127 57.178 57.345 -0.067 0.000 1.226 191 W CB 0.279 29.659 29.460 -0.134 0.000 1.121 191 W HN 0.536 nan 8.180 nan 0.000 0.579 192 D N -0.017 120.467 120.400 0.140 0.000 2.183 192 D HA -0.170 4.470 4.640 0.000 0.000 0.203 192 D C 1.855 178.204 176.300 0.082 0.000 0.969 192 D CA 1.396 55.453 54.000 0.096 0.000 0.842 192 D CB -0.244 40.593 40.800 0.062 0.000 0.957 192 D HN 0.191 nan 8.370 nan 0.000 0.484 193 E N 0.695 120.928 120.200 0.055 0.000 2.072 193 E HA -0.083 4.267 4.350 0.000 0.000 0.190 193 E C 2.058 178.704 176.600 0.076 0.000 0.982 193 E CA 0.486 56.917 56.400 0.053 0.000 0.803 193 E CB -0.171 29.546 29.700 0.029 0.000 0.755 193 E HN -0.024 nan 8.360 nan 0.000 0.453 194 V N 1.050 121.005 119.914 0.069 0.000 2.332 194 V HA -0.273 3.848 4.120 0.000 0.000 0.248 194 V C 2.408 178.623 176.094 0.201 0.000 1.055 194 V CA 1.886 64.263 62.300 0.128 0.000 1.038 194 V CB -1.049 30.851 31.823 0.127 0.000 0.651 194 V HN 0.440 nan 8.190 nan 0.000 0.450 195 A N -0.088 122.848 122.820 0.193 0.000 1.933 195 A HA -0.258 4.062 4.320 0.000 0.000 0.218 195 A C 2.419 180.121 177.584 0.195 0.000 1.175 195 A CA 2.054 54.202 52.037 0.186 0.000 0.628 195 A CB -0.564 18.507 19.000 0.119 0.000 0.814 195 A HN 0.504 nan 8.150 nan 0.000 0.444 196 R N -0.310 120.272 120.500 0.137 0.000 2.075 196 R HA -0.029 4.311 4.340 0.000 0.000 0.232 196 R C 1.888 178.250 176.300 0.104 0.000 1.126 196 R CA 1.446 57.608 56.100 0.104 0.000 0.963 196 R CB -0.355 29.990 30.300 0.076 0.000 0.858 196 R HN 0.526 nan 8.270 nan 0.000 0.435 197 L N -0.329 120.966 121.223 0.120 0.000 2.141 197 L HA -0.166 4.174 4.340 0.000 0.000 0.209 197 L C 2.349 179.289 176.870 0.117 0.000 1.094 197 L CA 0.985 55.887 54.840 0.104 0.000 0.763 197 L CB -0.624 41.504 42.059 0.114 0.000 0.908 197 L HN 0.264 nan 8.230 nan 0.000 0.437 198 Y N 0.958 121.298 120.300 0.067 0.000 2.114 198 Y HA -0.286 4.265 4.550 0.000 0.000 0.284 198 Y C 2.795 178.722 175.900 0.044 0.000 1.143 198 Y CA 1.794 59.933 58.100 0.065 0.000 1.135 198 Y CB -0.326 38.177 38.460 0.071 0.000 0.980 198 Y HN 0.047 nan 8.280 nan 0.000 0.499 199 S N 0.339 116.028 115.700 -0.019 0.000 2.370 199 S HA -0.233 4.237 4.470 0.000 0.000 0.226 199 S C 1.727 176.254 174.600 -0.122 0.000 1.033 199 S CA 1.768 59.910 58.200 -0.098 0.000 1.011 199 S CB -0.373 62.846 63.200 0.031 0.000 0.852 199 S HN 0.613 nan 8.310 nan 0.000 0.457 200 E N 0.794 120.958 120.200 -0.060 0.000 2.208 200 E HA -0.018 4.332 4.350 0.000 0.000 0.193 200 E C 1.435 177.989 176.600 -0.077 0.000 0.988 200 E CA 0.732 57.102 56.400 -0.049 0.000 0.828 200 E CB -0.170 29.523 29.700 -0.012 0.000 0.763 200 E HN 0.511 nan 8.360 nan 0.000 0.478 201 R N 0.000 120.433 120.500 -0.112 0.000 2.786 201 R HA 0.000 4.340 4.340 0.000 0.000 0.208 201 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 201 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535