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 2qtr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 R N 1.509 121.975 120.500 -0.058 0.000 2.855 2 R HA -0.114 4.226 4.340 -0.000 0.000 0.288 2 R C -1.496 174.717 176.300 -0.144 0.000 0.942 2 R CA 0.952 57.001 56.100 -0.085 0.000 0.705 2 R CB -0.954 29.299 30.300 -0.079 0.000 1.791 2 R HN 0.747 nan 8.270 nan 0.000 0.478 3 K N 3.646 123.977 120.400 -0.115 0.000 2.285 3 K HA 0.386 4.706 4.320 -0.000 0.000 0.286 3 K C 0.194 176.694 176.600 -0.167 0.000 1.072 3 K CA -0.120 56.103 56.287 -0.107 0.000 0.913 3 K CB 0.922 33.344 32.500 -0.130 0.000 1.067 3 K HN 0.289 nan 8.250 nan 0.000 0.479 4 I N 1.590 122.020 120.570 -0.235 0.000 2.545 4 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 4 I C 0.344 176.334 176.117 -0.211 0.000 1.040 4 I CA -0.885 60.204 61.300 -0.351 0.000 1.068 4 I CB 2.227 39.769 38.000 -0.762 0.000 1.251 4 I HN 0.644 nan 8.210 nan 0.000 0.424 5 G N 6.462 115.149 108.800 -0.188 0.000 2.389 5 G HA2 0.699 4.659 3.960 -0.000 0.000 0.328 5 G HA3 0.699 4.659 3.960 -0.000 0.000 0.328 5 G C -0.803 173.972 174.900 -0.208 0.000 1.133 5 G CA -0.325 44.708 45.100 -0.112 0.000 0.891 5 G HN 0.328 nan 8.290 nan 0.000 0.485 6 I N 1.998 122.417 120.570 -0.252 0.000 2.499 6 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 6 I C -0.668 175.065 176.117 -0.641 0.000 1.048 6 I CA -0.843 60.234 61.300 -0.372 0.000 1.062 6 I CB 1.774 39.540 38.000 -0.389 0.000 1.238 6 I HN 0.428 nan 8.210 nan 0.000 0.426 7 I N 5.126 125.369 120.570 -0.544 0.000 2.390 7 I HA 0.596 4.766 4.170 -0.000 0.000 0.283 7 I C 0.293 176.254 176.117 -0.259 0.000 1.016 7 I CA -0.164 60.840 61.300 -0.494 0.000 1.151 7 I CB 1.194 38.875 38.000 -0.532 0.000 1.293 7 I HN 0.665 nan 8.210 nan 0.000 0.458 8 G N 4.361 113.003 108.800 -0.262 0.000 2.448 8 G HA2 0.717 4.677 3.960 -0.000 0.000 0.285 8 G HA3 0.717 4.677 3.960 -0.000 0.000 0.285 8 G C -0.342 174.477 174.900 -0.136 0.000 1.176 8 G CA -0.111 45.008 45.100 0.033 0.000 0.852 8 G HN 0.935 nan 8.290 nan 0.000 0.530 9 G N -0.962 107.627 108.800 -0.351 0.000 2.451 9 G HA2 0.423 4.383 3.960 -0.000 0.000 0.292 9 G HA3 0.423 4.383 3.960 -0.000 0.000 0.292 9 G C 0.231 174.688 174.900 -0.739 0.000 1.427 9 G CA 0.348 44.925 45.100 -0.871 0.000 0.792 9 G HN 0.523 nan 8.290 nan 0.000 0.498 10 T N -0.149 114.040 114.554 -0.609 0.000 3.031 10 T HA 0.199 4.549 4.350 -0.000 0.000 0.254 10 T C 0.715 175.313 174.700 -0.170 0.000 1.060 10 T CA 0.911 62.851 62.100 -0.266 0.000 1.135 10 T CB -0.363 68.407 68.868 -0.163 0.000 0.896 10 T HN 0.855 nan 8.240 nan 0.000 0.472 11 F N 1.854 121.709 119.950 -0.157 0.000 2.695 11 F HA -0.149 4.378 4.527 0.000 0.000 0.305 11 F C -0.054 175.705 175.800 -0.069 0.000 1.044 11 F CA -0.161 57.706 58.000 -0.222 0.000 1.049 11 F CB -1.470 37.389 39.000 -0.236 0.000 1.267 11 F HN 0.142 nan 8.300 nan 0.000 0.828 12 D N 1.714 122.170 120.400 0.093 0.000 2.656 12 D HA 0.295 4.935 4.640 -0.000 0.000 0.303 12 D C -2.619 173.739 176.300 0.095 0.000 1.199 12 D CA -1.610 52.479 54.000 0.149 0.000 0.797 12 D CB 1.250 42.113 40.800 0.105 0.000 1.170 12 D HN 0.056 nan 8.370 nan 0.000 0.509 13 P HA 0.484 nan 4.420 nan 0.000 0.285 13 P C -2.899 174.522 177.300 0.202 0.000 1.280 13 P CA -1.847 61.388 63.100 0.225 0.000 0.862 13 P CB 1.451 33.334 31.700 0.306 0.000 1.153 14 P HA 0.161 nan 4.420 nan 0.000 0.275 14 P C -0.726 176.690 177.300 0.193 0.000 1.228 14 P CA 0.597 63.795 63.100 0.164 0.000 0.786 14 P CB 0.283 31.973 31.700 -0.018 0.000 0.927 15 H N -1.056 118.282 119.070 0.447 0.000 3.038 15 H HA 0.327 4.883 4.556 -0.000 0.000 0.289 15 H C 0.406 175.753 175.328 0.031 0.000 1.510 15 H CA -0.839 55.253 56.048 0.074 0.000 1.227 15 H CB -0.400 29.360 29.762 -0.004 0.000 1.880 15 H HN 0.175 nan 8.280 nan 0.000 0.594 16 Y N -0.116 120.411 120.300 0.378 0.000 2.421 16 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 16 Y C 2.517 178.627 175.900 0.350 0.000 1.136 16 Y CA 0.913 59.221 58.100 0.346 0.000 1.255 16 Y CB -0.069 38.628 38.460 0.395 0.000 0.991 16 Y HN 0.883 nan 8.280 nan 0.000 0.552 17 G N -0.717 108.357 108.800 0.457 0.000 2.402 17 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 17 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 17 G C 0.978 176.002 174.900 0.207 0.000 1.162 17 G CA 1.132 46.380 45.100 0.247 0.000 0.777 17 G HN 0.469 nan 8.290 nan 0.000 0.539 18 H N -0.423 118.841 119.070 0.323 0.000 2.321 18 H HA 0.020 4.575 4.556 -0.000 0.000 0.300 18 H C 2.462 177.956 175.328 0.278 0.000 1.087 18 H CA 0.823 57.016 56.048 0.242 0.000 1.319 18 H CB -0.023 29.910 29.762 0.284 0.000 1.379 18 H HN 0.187 nan 8.280 nan 0.000 0.501 19 L N 0.433 121.917 121.223 0.435 0.000 2.056 19 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 19 L C 1.298 178.419 176.870 0.417 0.000 1.078 19 L CA 0.897 55.992 54.840 0.424 0.000 0.749 19 L CB -0.768 41.581 42.059 0.485 0.000 0.901 19 L HN 0.286 nan 8.230 nan 0.000 0.433 20 L N 0.171 121.636 121.223 0.403 0.000 0.000 20 L HA 0.251 4.591 4.340 -0.000 0.000 0.000 20 L C 0.121 177.156 176.870 0.274 0.000 0.000 20 L CA 0.706 55.750 54.840 0.340 0.000 0.000 20 L CB 0.101 42.366 42.059 0.343 0.000 0.000 20 L HN 0.283 nan 8.230 nan 0.000 0.000 21 I N -1.940 nan 120.570 nan 0.000 0.000 21 I HA 0.348 4.518 4.170 -0.000 0.000 0.000 21 I C 0.561 176.756 176.117 0.129 0.000 0.000 21 I CA -0.265 61.132 61.300 0.162 0.000 0.000 21 I CB 0.358 38.433 38.000 0.126 0.000 0.000 21 I HN 0.468 nan 8.210 nan 0.000 0.000 22 A N 0.923 123.797 122.820 0.090 0.000 1.877 22 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 22 A C 1.883 179.620 177.584 0.255 0.000 1.186 22 A CA 2.721 54.746 52.037 -0.020 0.000 0.620 22 A CB -0.795 17.974 19.000 -0.385 0.000 0.822 22 A HN 0.871 nan 8.150 nan 0.000 0.443 23 N N -0.373 118.592 118.700 0.442 0.000 2.106 23 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 23 N C 1.706 177.491 175.510 0.459 0.000 1.029 23 N CA 1.647 55.033 53.050 0.560 0.000 0.848 23 N CB -0.188 38.632 38.487 0.554 0.000 1.007 23 N HN 0.404 nan 8.380 nan 0.000 0.423 24 E N -0.059 120.340 120.200 0.331 0.000 2.058 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 24 E C 2.049 178.766 176.600 0.194 0.000 0.997 24 E CA 1.052 57.602 56.400 0.250 0.000 0.801 24 E CB -0.408 29.398 29.700 0.177 0.000 0.746 24 E HN 0.271 nan 8.360 nan 0.000 0.450 25 V N 0.863 120.871 119.914 0.157 0.000 2.453 25 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 25 V C 2.186 178.310 176.094 0.050 0.000 1.048 25 V CA 1.511 63.861 62.300 0.082 0.000 1.049 25 V CB -0.702 31.154 31.823 0.055 0.000 0.672 25 V HN 0.220 nan 8.190 nan 0.000 0.457 26 Y N 0.960 121.246 120.300 -0.024 0.000 2.128 26 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 26 Y C 2.719 178.485 175.900 -0.224 0.000 1.154 26 Y CA 2.165 60.183 58.100 -0.137 0.000 1.149 26 Y CB -0.462 37.922 38.460 -0.126 0.000 0.976 26 Y HN 0.349 nan 8.280 nan 0.000 0.505 27 H N -0.634 118.384 119.070 -0.085 0.000 2.333 27 H HA 0.018 4.574 4.556 -0.000 0.000 0.302 27 H C 2.393 177.632 175.328 -0.148 0.000 1.075 27 H CA 1.233 57.174 56.048 -0.178 0.000 1.348 27 H CB -0.763 28.991 29.762 -0.013 0.000 1.393 27 H HN 0.488 nan 8.280 nan 0.000 0.509 28 A N 1.123 123.969 122.820 0.044 0.000 1.940 28 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 28 A C 2.305 179.848 177.584 -0.069 0.000 1.176 28 A CA 1.214 53.250 52.037 -0.001 0.000 0.631 28 A CB -0.627 18.387 19.000 0.023 0.000 0.814 28 A HN 0.312 nan 8.150 nan 0.000 0.446 29 L N -1.082 120.062 121.223 -0.132 0.000 2.667 29 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 29 L C -0.353 176.365 176.870 -0.252 0.000 1.138 29 L CA -0.279 54.444 54.840 -0.194 0.000 0.921 29 L CB -0.369 41.527 42.059 -0.272 0.000 1.180 29 L HN 0.345 nan 8.230 nan 0.000 0.487 30 N N 1.733 120.260 118.700 -0.287 0.000 2.696 30 N HA -0.161 4.579 4.740 -0.000 0.000 0.256 30 N C -0.332 174.962 175.510 -0.360 0.000 1.031 30 N CA 0.744 53.587 53.050 -0.344 0.000 0.730 30 N CB -1.276 37.084 38.487 -0.212 0.000 0.894 30 N HN 0.350 nan 8.380 nan 0.000 0.544 31 L N 0.162 121.115 121.223 -0.450 0.000 2.439 31 L HA 0.172 4.512 4.340 -0.000 0.000 0.261 31 L C 2.013 178.780 176.870 -0.172 0.000 1.153 31 L CA -0.314 54.363 54.840 -0.271 0.000 0.808 31 L CB 0.667 42.641 42.059 -0.142 0.000 1.126 31 L HN 0.226 nan 8.230 nan 0.000 0.460 32 E N 0.648 120.834 120.200 -0.023 0.000 2.107 32 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 32 E C -0.061 176.720 176.600 0.301 0.000 0.982 32 E CA 0.823 57.278 56.400 0.091 0.000 0.809 32 E CB 0.522 30.251 29.700 0.047 0.000 0.756 32 E HN 0.726 nan 8.360 nan 0.000 0.459 33 E N -2.115 118.254 120.200 0.282 0.000 2.429 33 E HA 0.298 4.648 4.350 -0.000 0.000 0.277 33 E C -1.461 175.279 176.600 0.232 0.000 1.130 33 E CA -0.828 55.761 56.400 0.314 0.000 0.875 33 E CB 1.254 31.145 29.700 0.317 0.000 1.443 33 E HN -0.090 nan 8.360 nan 0.000 0.444 34 V N 0.858 120.959 119.914 0.312 0.000 2.531 34 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 34 V C -1.227 175.114 176.094 0.412 0.000 1.034 34 V CA -0.649 61.777 62.300 0.210 0.000 0.865 34 V CB 1.302 33.199 31.823 0.123 0.000 0.995 34 V HN 0.529 nan 8.190 nan 0.000 0.424 35 W N 3.812 125.125 121.300 0.023 0.000 2.391 35 W HA 0.619 5.279 4.660 -0.000 0.000 0.311 35 W C -0.561 175.926 176.519 -0.053 0.000 1.087 35 W CA -1.821 55.555 57.345 0.051 0.000 1.209 35 W CB 0.698 30.168 29.460 0.017 0.000 1.273 35 W HN 0.342 nan 8.180 nan 0.000 0.482 36 F N 3.894 123.877 119.950 0.056 0.000 2.411 36 F HA 0.297 4.824 4.527 -0.000 0.000 0.350 36 F C 0.227 176.034 175.800 0.011 0.000 1.114 36 F CA -0.846 57.111 58.000 -0.072 0.000 1.135 36 F CB 0.796 39.574 39.000 -0.370 0.000 1.120 36 F HN -0.029 nan 8.300 nan 0.000 0.495 37 L N 7.899 129.261 121.223 0.231 0.000 2.335 37 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 37 L C -2.472 174.585 176.870 0.311 0.000 1.037 37 L CA -2.081 52.886 54.840 0.213 0.000 0.895 37 L CB 0.564 42.715 42.059 0.154 0.000 1.266 37 L HN 0.216 nan 8.230 nan 0.000 0.439 38 P HA 0.138 nan 4.420 nan 0.000 0.276 38 P C -1.051 176.329 177.300 0.133 0.000 1.230 38 P CA -0.199 63.086 63.100 0.309 0.000 0.776 38 P CB 0.734 32.569 31.700 0.224 0.000 0.888 39 N N 2.184 120.924 118.700 0.067 0.000 2.445 39 N HA 0.067 4.807 4.740 -0.000 0.000 0.264 39 N C 0.720 176.229 175.510 -0.001 0.000 1.227 39 N CA -0.622 52.435 53.050 0.011 0.000 0.963 39 N CB 1.226 39.688 38.487 -0.041 0.000 1.188 39 N HN 0.460 nan 8.380 nan 0.000 0.491 40 Q N 0.506 120.294 119.800 -0.020 0.000 2.178 40 Q HA 0.237 4.577 4.340 -0.000 0.000 0.195 40 Q C -0.169 175.805 176.000 -0.044 0.000 0.960 40 Q CA 0.674 56.464 55.803 -0.023 0.000 0.843 40 Q CB 0.338 29.063 28.738 -0.021 0.000 0.927 40 Q HN 0.681 nan 8.270 nan 0.000 0.487 41 I N 2.341 122.868 120.570 -0.072 0.000 2.411 41 I HA 0.367 4.536 4.170 -0.000 0.000 0.284 41 I C -2.397 173.637 176.117 -0.138 0.000 1.012 41 I CA -2.845 58.396 61.300 -0.097 0.000 1.119 41 I CB 2.009 39.947 38.000 -0.103 0.000 1.261 41 I HN 0.042 nan 8.210 nan 0.000 0.448 42 P HA 0.012 nan 4.420 nan 0.000 0.261 42 P C -1.892 175.308 177.300 -0.166 0.000 1.183 42 P CA -0.887 62.133 63.100 -0.132 0.000 0.761 42 P CB 0.071 31.654 31.700 -0.196 0.000 0.785 43 P HA -0.177 nan 4.420 nan 0.000 0.222 43 P C 0.732 177.963 177.300 -0.116 0.000 1.147 43 P CA 1.747 64.602 63.100 -0.409 0.000 0.790 43 P CB -0.201 31.038 31.700 -0.768 0.000 0.780 44 H N -1.627 117.321 119.070 -0.203 0.000 2.594 44 H HA 0.383 4.939 4.556 -0.000 0.000 0.279 44 H C 0.244 175.541 175.328 -0.052 0.000 1.042 44 H CA -0.300 55.715 56.048 -0.055 0.000 1.177 44 H CB -0.077 29.664 29.762 -0.034 0.000 1.524 44 H HN 0.089 nan 8.280 nan 0.000 0.537 45 K N 1.118 121.289 120.400 -0.382 0.000 3.209 45 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 45 K C 0.604 177.094 176.600 -0.183 0.000 1.109 45 K CA -0.085 56.009 56.287 -0.322 0.000 0.968 45 K CB 0.952 33.173 32.500 -0.464 0.000 0.732 45 K HN 0.080 nan 8.250 nan 0.000 0.450 46 Q N -0.222 119.502 119.800 -0.128 0.000 2.234 46 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 46 Q C 1.723 177.683 176.000 -0.067 0.000 0.980 46 Q CA 1.550 57.297 55.803 -0.094 0.000 0.869 46 Q CB 0.091 28.787 28.738 -0.071 0.000 0.912 46 Q HN 0.490 nan 8.270 nan 0.000 0.436 47 G N 0.012 108.777 108.800 -0.057 0.000 3.042 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 47 G C 0.303 175.179 174.900 -0.041 0.000 1.166 47 G CA -0.439 44.638 45.100 -0.039 0.000 0.767 47 G HN -0.024 nan 8.290 nan 0.000 0.546 48 R N 1.362 121.826 120.500 -0.060 0.000 2.390 48 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 48 R C -0.321 175.956 176.300 -0.038 0.000 1.070 48 R CA -0.464 55.604 56.100 -0.053 0.000 1.014 48 R CB 0.205 30.456 30.300 -0.081 0.000 1.007 48 R HN -0.023 nan 8.270 nan 0.000 0.466 49 N N 4.967 123.656 118.700 -0.018 0.000 2.401 49 N HA 0.184 4.924 4.740 -0.000 0.000 0.255 49 N C -0.313 175.201 175.510 0.007 0.000 1.110 49 N CA -0.005 53.042 53.050 -0.006 0.000 0.949 49 N CB 0.570 39.059 38.487 0.004 0.000 1.110 49 N HN 0.530 nan 8.380 nan 0.000 0.490 50 I N -1.886 118.687 120.570 0.005 0.000 3.067 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.312 50 I C 0.251 176.392 176.117 0.040 0.000 1.073 50 I CA -0.822 60.495 61.300 0.028 0.000 1.016 50 I CB 1.597 39.599 38.000 0.004 0.000 1.227 50 I HN 0.033 nan 8.210 nan 0.000 0.456 51 T N 2.678 117.278 114.554 0.077 0.000 2.946 51 T HA 0.091 4.441 4.350 -0.000 0.000 0.311 51 T C 0.573 175.292 174.700 0.033 0.000 1.063 51 T CA 0.128 62.263 62.100 0.059 0.000 1.139 51 T CB 0.148 69.076 68.868 0.100 0.000 0.994 51 T HN 0.835 nan 8.240 nan 0.000 0.547 52 S N 2.292 118.002 115.700 0.016 0.000 2.566 52 S HA 0.021 4.491 4.470 -0.000 0.000 0.280 52 S C 1.575 176.181 174.600 0.011 0.000 1.343 52 S CA -0.846 57.359 58.200 0.009 0.000 1.036 52 S CB 0.421 63.624 63.200 0.004 0.000 0.866 52 S HN 0.426 nan 8.310 nan 0.000 0.526 53 V N 2.406 122.322 119.914 0.003 0.000 2.324 53 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 53 V C 2.617 178.706 176.094 -0.008 0.000 1.060 53 V CA 2.504 64.804 62.300 -0.000 0.000 1.042 53 V CB -1.284 30.536 31.823 -0.005 0.000 0.650 53 V HN 0.897 nan 8.190 nan 0.000 0.450 54 E N 0.101 120.298 120.200 -0.006 0.000 2.058 54 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 54 E C 2.451 179.042 176.600 -0.014 0.000 0.997 54 E CA 1.728 58.122 56.400 -0.010 0.000 0.801 54 E CB -0.489 29.212 29.700 0.001 0.000 0.746 54 E HN 0.515 nan 8.360 nan 0.000 0.450 55 S N 0.050 115.761 115.700 0.018 0.000 2.355 55 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 55 S C 1.847 176.406 174.600 -0.069 0.000 1.031 55 S CA 0.869 59.094 58.200 0.043 0.000 0.993 55 S CB -0.122 63.153 63.200 0.125 0.000 0.859 55 S HN 0.177 nan 8.310 nan 0.000 0.453 56 R N 0.499 120.988 120.500 -0.019 0.000 2.091 56 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 56 R C 2.305 178.558 176.300 -0.078 0.000 1.136 56 R CA 1.252 57.344 56.100 -0.013 0.000 0.959 56 R CB -0.606 29.720 30.300 0.043 0.000 0.856 56 R HN 0.272 nan 8.270 nan 0.000 0.437 57 L N 1.178 122.352 121.223 -0.082 0.000 2.056 57 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 57 L C 2.366 179.123 176.870 -0.189 0.000 1.078 57 L CA 1.803 56.574 54.840 -0.116 0.000 0.749 57 L CB -0.529 41.481 42.059 -0.081 0.000 0.901 57 L HN 0.054 nan 8.230 nan 0.000 0.433 58 Q N -0.565 119.095 119.800 -0.233 0.000 2.084 58 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 58 Q C 2.127 177.848 176.000 -0.465 0.000 0.978 58 Q CA 2.275 57.873 55.803 -0.343 0.000 0.844 58 Q CB -0.318 28.167 28.738 -0.423 0.000 0.898 58 Q HN 0.569 nan 8.270 nan 0.000 0.426 59 M N -0.745 118.539 119.600 -0.526 0.000 2.117 59 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 59 M C 1.923 178.049 176.300 -0.290 0.000 1.065 59 M CA 1.092 56.140 55.300 -0.421 0.000 1.114 59 M CB -0.322 32.127 32.600 -0.251 0.000 1.361 59 M HN 0.328 nan 8.290 nan 0.000 0.408 60 L N 0.722 121.773 121.223 -0.287 0.000 2.056 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 60 L C 2.013 178.666 176.870 -0.362 0.000 1.078 60 L CA 1.945 56.558 54.840 -0.378 0.000 0.749 60 L CB -0.560 41.241 42.059 -0.430 0.000 0.901 60 L HN 0.245 nan 8.230 nan 0.000 0.433 61 E N -0.585 119.444 120.200 -0.284 0.000 2.085 61 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 61 E C 2.242 178.717 176.600 -0.208 0.000 0.994 61 E CA 1.620 57.881 56.400 -0.232 0.000 0.801 61 E CB -0.273 29.316 29.700 -0.184 0.000 0.743 61 E HN 0.505 nan 8.360 nan 0.000 0.453 62 L N 0.217 121.315 121.223 -0.208 0.000 2.141 62 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 62 L C 2.476 179.260 176.870 -0.144 0.000 1.094 62 L CA 0.817 55.564 54.840 -0.155 0.000 0.763 62 L CB -0.381 41.587 42.059 -0.153 0.000 0.908 62 L HN 0.158 nan 8.230 nan 0.000 0.437 63 A N -0.186 122.516 122.820 -0.197 0.000 1.970 63 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 63 A C 2.152 179.624 177.584 -0.188 0.000 1.170 63 A CA 1.771 53.692 52.037 -0.192 0.000 0.645 63 A CB -0.528 18.324 19.000 -0.246 0.000 0.816 63 A HN 0.470 nan 8.150 nan 0.000 0.447 64 T N -3.573 110.824 114.554 -0.262 0.000 3.092 64 T HA 0.251 4.601 4.350 -0.000 0.000 0.258 64 T C 1.062 175.690 174.700 -0.119 0.000 1.031 64 T CA 0.394 62.368 62.100 -0.211 0.000 0.925 64 T CB 0.204 68.809 68.868 -0.439 0.000 1.036 64 T HN 0.484 nan 8.240 nan 0.000 0.544 65 E N 2.053 122.185 120.200 -0.114 0.000 2.026 65 E HA -0.130 4.220 4.350 -0.000 0.000 0.206 65 E C 1.922 178.475 176.600 -0.078 0.000 1.028 65 E CA 1.584 57.930 56.400 -0.090 0.000 0.845 65 E CB -0.229 29.426 29.700 -0.075 0.000 0.772 65 E HN 0.660 nan 8.360 nan 0.000 0.462 66 A N 1.084 123.866 122.820 -0.064 0.000 2.411 66 A HA 0.005 4.325 4.320 -0.000 0.000 0.251 66 A C -0.212 177.301 177.584 -0.118 0.000 1.317 66 A CA 0.076 52.069 52.037 -0.073 0.000 0.904 66 A CB 0.144 19.119 19.000 -0.043 0.000 0.993 66 A HN 0.025 nan 8.150 nan 0.000 0.504 67 E N 1.035 121.146 120.200 -0.149 0.000 2.070 67 E HA 0.164 4.514 4.350 -0.000 0.000 0.261 67 E C -0.141 176.238 176.600 -0.369 0.000 0.926 67 E CA -0.393 55.819 56.400 -0.312 0.000 0.760 67 E CB 0.764 30.269 29.700 -0.326 0.000 1.133 67 E HN 0.296 nan 8.360 nan 0.000 0.420 68 E N 0.953 120.896 120.200 -0.428 0.000 2.333 68 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 68 E C 0.854 177.195 176.600 -0.431 0.000 1.007 68 E CA 0.908 57.065 56.400 -0.404 0.000 0.845 68 E CB 0.105 29.550 29.700 -0.425 0.000 0.766 68 E HN 0.458 nan 8.360 nan 0.000 0.507 69 H N -1.283 117.525 119.070 -0.437 0.000 2.539 69 H HA 0.186 4.742 4.556 -0.000 0.000 0.269 69 H C 0.192 175.491 175.328 -0.048 0.000 0.980 69 H CA 0.038 55.823 56.048 -0.438 0.000 1.152 69 H CB -0.033 29.105 29.762 -1.040 0.000 1.407 69 H HN 0.082 nan 8.280 nan 0.000 0.564 70 F N 1.143 121.101 119.950 0.013 0.000 2.469 70 F HA 0.390 4.917 4.527 0.000 0.000 0.332 70 F C 0.486 176.310 175.800 0.041 0.000 1.103 70 F CA -1.014 57.048 58.000 0.103 0.000 0.979 70 F CB 1.915 40.927 39.000 0.019 0.000 1.137 70 F HN -0.091 nan 8.300 nan 0.000 0.463 71 S N 2.311 118.206 115.700 0.325 0.000 2.671 71 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 71 S C -1.235 173.414 174.600 0.081 0.000 1.165 71 S CA -0.911 57.350 58.200 0.103 0.000 0.822 71 S CB 2.110 65.323 63.200 0.022 0.000 1.150 71 S HN 0.502 nan 8.310 nan 0.000 0.479 72 I N 0.838 121.373 120.570 -0.059 0.000 2.404 72 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 72 I C -0.545 175.492 176.117 -0.134 0.000 0.992 72 I CA -0.709 60.556 61.300 -0.059 0.000 1.149 72 I CB 1.711 39.646 38.000 -0.107 0.000 1.315 72 I HN 0.818 nan 8.210 nan 0.000 0.446 73 C N 7.354 126.610 119.300 -0.073 0.000 2.255 73 C HA 0.451 4.911 4.460 -0.000 0.000 0.326 73 C C 1.046 176.014 174.990 -0.036 0.000 1.258 73 C CA -0.490 58.455 59.018 -0.122 0.000 1.676 73 C CB -0.524 27.212 27.740 -0.007 0.000 2.314 73 C HN 0.822 nan 8.230 nan 0.000 0.509 74 L N 4.438 125.628 121.223 -0.056 0.000 2.685 74 L HA 0.170 4.510 4.340 -0.000 0.000 0.233 74 L C 2.045 178.914 176.870 -0.001 0.000 1.173 74 L CA 0.060 54.886 54.840 -0.024 0.000 0.961 74 L CB -0.467 41.569 42.059 -0.039 0.000 1.217 74 L HN 0.761 nan 8.230 nan 0.000 0.478 75 E N 1.514 121.722 120.200 0.014 0.000 2.070 75 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 75 E C 1.819 178.438 176.600 0.032 0.000 1.004 75 E CA 1.779 58.199 56.400 0.033 0.000 0.805 75 E CB 0.153 29.887 29.700 0.057 0.000 0.744 75 E HN 0.489 nan 8.360 nan 0.000 0.451 76 E N -0.413 119.810 120.200 0.038 0.000 2.208 76 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 76 E C 1.932 178.542 176.600 0.015 0.000 0.988 76 E CA 0.598 57.016 56.400 0.029 0.000 0.828 76 E CB -0.038 29.682 29.700 0.034 0.000 0.763 76 E HN 0.334 nan 8.360 nan 0.000 0.478 77 L N 0.552 121.783 121.223 0.013 0.000 2.552 77 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 77 L C 1.562 178.433 176.870 0.001 0.000 1.146 77 L CA 0.379 55.221 54.840 0.004 0.000 0.858 77 L CB 0.074 42.133 42.059 -0.000 0.000 0.969 77 L HN -0.008 nan 8.230 nan 0.000 0.451 78 S N -0.227 115.477 115.700 0.005 0.000 2.577 78 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 78 S C 0.449 175.054 174.600 0.009 0.000 0.962 78 S CA -0.322 57.881 58.200 0.005 0.000 0.921 78 S CB -0.037 63.168 63.200 0.007 0.000 0.789 78 S HN 0.483 nan 8.310 nan 0.000 0.497 79 R N 0.422 120.928 120.500 0.010 0.000 2.740 79 R HA 0.531 4.871 4.340 -0.000 0.000 0.273 79 R C -1.439 174.866 176.300 0.008 0.000 0.998 79 R CA -0.953 55.155 56.100 0.013 0.000 0.900 79 R CB 1.283 31.597 30.300 0.023 0.000 1.223 79 R HN -0.147 nan 8.270 nan 0.000 0.466 80 K N 0.982 121.387 120.400 0.008 0.000 2.138 80 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 80 K C 0.197 176.798 176.600 0.001 0.000 1.015 80 K CA 0.686 56.974 56.287 0.002 0.000 0.917 80 K CB 0.973 33.475 32.500 0.003 0.000 1.021 80 K HN 0.924 nan 8.250 nan 0.000 0.485 81 G N 1.330 110.124 108.800 -0.011 0.000 2.760 81 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.246 81 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.246 81 G C -2.722 172.145 174.900 -0.055 0.000 1.359 81 G CA -1.096 43.993 45.100 -0.018 0.000 0.861 81 G HN 0.468 nan 8.290 nan 0.000 0.541 82 P HA 0.307 nan 4.420 nan 0.000 0.268 82 P C -0.033 177.104 177.300 -0.272 0.000 1.204 82 P CA 0.188 63.136 63.100 -0.253 0.000 0.768 82 P CB 0.801 32.265 31.700 -0.393 0.000 0.842 83 S N 2.870 118.405 115.700 -0.275 0.000 3.869 83 S HA 0.186 4.656 4.470 -0.000 0.000 0.241 83 S C -0.033 174.444 174.600 -0.205 0.000 1.363 83 S CA -0.280 57.824 58.200 -0.160 0.000 0.894 83 S CB -1.176 61.967 63.200 -0.094 0.000 1.519 83 S HN 0.307 nan 8.310 nan 0.000 0.470 84 Y N 1.177 121.475 120.300 -0.003 0.000 2.425 84 Y HA 0.027 4.577 4.550 -0.000 0.000 0.331 84 Y C 2.164 178.103 175.900 0.064 0.000 1.157 84 Y CA -0.067 58.054 58.100 0.035 0.000 1.372 84 Y CB 0.379 38.930 38.460 0.152 0.000 1.253 84 Y HN 0.361 nan 8.280 nan 0.000 0.536 85 T N 2.205 116.848 114.554 0.149 0.000 2.788 85 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 85 T C 1.567 176.354 174.700 0.145 0.000 1.044 85 T CA 1.483 63.634 62.100 0.084 0.000 1.139 85 T CB -0.451 68.384 68.868 -0.056 0.000 0.867 85 T HN 0.757 nan 8.240 nan 0.000 0.454 86 Y N 2.624 123.021 120.300 0.161 0.000 2.128 86 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 86 Y C 2.044 178.002 175.900 0.096 0.000 1.154 86 Y CA 1.576 59.725 58.100 0.082 0.000 1.149 86 Y CB -0.462 37.986 38.460 -0.020 0.000 0.976 86 Y HN 0.158 nan 8.280 nan 0.000 0.505 87 D N -0.849 119.645 120.400 0.157 0.000 2.117 87 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 87 D C 2.073 178.344 176.300 -0.047 0.000 0.987 87 D CA 1.965 55.994 54.000 0.047 0.000 0.829 87 D CB -0.441 40.495 40.800 0.227 0.000 0.961 87 D HN 0.398 nan 8.370 nan 0.000 0.460 88 T N 1.210 115.768 114.554 0.007 0.000 2.708 88 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 88 T C 1.918 176.571 174.700 -0.078 0.000 1.037 88 T CA 0.937 63.036 62.100 -0.001 0.000 1.146 88 T CB -0.026 68.873 68.868 0.052 0.000 0.865 88 T HN 0.051 nan 8.240 nan 0.000 0.435 89 M N 0.669 120.185 119.600 -0.141 0.000 2.296 89 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 89 M C 2.192 178.348 176.300 -0.240 0.000 1.064 89 M CA 0.729 55.894 55.300 -0.225 0.000 1.109 89 M CB -1.407 31.065 32.600 -0.215 0.000 1.396 89 M HN 0.193 nan 8.290 nan 0.000 0.430 90 L N 0.513 121.532 121.223 -0.340 0.000 2.056 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 90 L C 2.393 179.193 176.870 -0.117 0.000 1.078 90 L CA 1.949 56.609 54.840 -0.300 0.000 0.749 90 L CB -0.786 41.005 42.059 -0.446 0.000 0.901 90 L HN 0.191 nan 8.230 nan 0.000 0.433 91 Q N -0.629 119.121 119.800 -0.083 0.000 2.079 91 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 91 Q C 2.194 178.233 176.000 0.066 0.000 0.974 91 Q CA 1.730 57.533 55.803 -0.001 0.000 0.840 91 Q CB -0.340 28.406 28.738 0.014 0.000 0.898 91 Q HN 0.566 nan 8.270 nan 0.000 0.430 92 L N -0.665 120.587 121.223 0.047 0.000 2.093 92 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 92 L C 2.072 179.133 176.870 0.318 0.000 1.085 92 L CA 1.434 56.375 54.840 0.168 0.000 0.755 92 L CB -0.504 41.458 42.059 -0.161 0.000 0.904 92 L HN 0.232 nan 8.230 nan 0.000 0.435 93 T N -0.572 114.078 114.554 0.161 0.000 2.867 93 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 93 T C 1.908 176.733 174.700 0.210 0.000 1.057 93 T CA 1.114 63.375 62.100 0.269 0.000 1.136 93 T CB 0.031 68.976 68.868 0.128 0.000 0.874 93 T HN 0.284 nan 8.240 nan 0.000 0.466 94 K N 0.702 121.179 120.400 0.128 0.000 2.116 94 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 94 K C 2.304 178.944 176.600 0.066 0.000 1.052 94 K CA 0.780 57.114 56.287 0.080 0.000 0.952 94 K CB 0.051 32.575 32.500 0.041 0.000 0.729 94 K HN 0.190 nan 8.250 nan 0.000 0.446 95 K N -0.133 120.322 120.400 0.091 0.000 2.296 95 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 95 K C -0.083 176.330 176.600 -0.311 0.000 1.048 95 K CA 0.868 57.096 56.287 -0.097 0.000 0.966 95 K CB 0.295 32.743 32.500 -0.086 0.000 0.754 95 K HN 0.116 nan 8.250 nan 0.000 0.466 96 Y N 0.328 120.756 120.300 0.214 0.000 2.511 96 Y HA 0.183 4.733 4.550 -0.000 0.000 0.356 96 Y C -1.929 174.054 175.900 0.138 0.000 1.002 96 Y CA -2.273 55.953 58.100 0.210 0.000 1.127 96 Y CB 0.920 39.590 38.460 0.349 0.000 1.137 96 Y HN -0.008 nan 8.280 nan 0.000 0.652 97 P HA -0.196 nan 4.420 nan 0.000 0.221 97 P C 0.734 178.072 177.300 0.062 0.000 1.145 97 P CA 1.727 64.889 63.100 0.104 0.000 0.795 97 P CB 0.482 32.218 31.700 0.060 0.000 0.775 98 D N -0.401 120.032 120.400 0.055 0.000 2.388 98 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 98 D C -0.228 176.039 176.300 -0.055 0.000 1.133 98 D CA -0.259 53.745 54.000 0.007 0.000 0.831 98 D CB 0.081 40.892 40.800 0.018 0.000 0.962 98 D HN -0.048 nan 8.370 nan 0.000 0.502 99 V N 1.357 121.199 119.914 -0.120 0.000 2.435 99 V HA 0.221 4.341 4.120 -0.000 0.000 0.290 99 V C 0.019 175.789 176.094 -0.540 0.000 1.030 99 V CA -0.817 61.244 62.300 -0.397 0.000 0.881 99 V CB 1.615 33.035 31.823 -0.672 0.000 0.983 99 V HN 0.163 nan 8.190 nan 0.000 0.445 100 Q N 4.379 123.903 119.800 -0.459 0.000 2.398 100 Q HA 0.434 4.774 4.340 -0.000 0.000 0.251 100 Q C -1.383 174.348 176.000 -0.448 0.000 0.999 100 Q CA -0.438 55.161 55.803 -0.340 0.000 0.874 100 Q CB 0.569 29.211 28.738 -0.160 0.000 1.215 100 Q HN 0.628 nan 8.270 nan 0.000 0.470 101 F N 2.780 122.591 119.950 -0.231 0.000 2.412 101 F HA 0.254 4.780 4.527 -0.000 0.000 0.348 101 F C 0.590 176.166 175.800 -0.374 0.000 1.102 101 F CA -0.248 57.603 58.000 -0.248 0.000 1.196 101 F CB 0.834 39.715 39.000 -0.199 0.000 1.144 101 F HN 0.457 nan 8.300 nan 0.000 0.541 102 H N 4.153 123.234 119.070 0.018 0.000 2.762 102 H HA 0.160 4.715 4.556 -0.000 0.000 0.310 102 H C -1.134 174.190 175.328 -0.007 0.000 1.004 102 H CA -0.654 55.388 56.048 -0.011 0.000 1.267 102 H CB 1.257 30.992 29.762 -0.045 0.000 1.437 102 H HN 0.519 nan 8.280 nan 0.000 0.498 103 F N 4.226 124.138 119.950 -0.062 0.000 2.413 103 F HA 0.255 4.782 4.527 0.000 0.000 0.359 103 F C 0.207 176.089 175.800 0.137 0.000 1.122 103 F CA -0.576 57.412 58.000 -0.020 0.000 1.160 103 F CB 0.238 39.109 39.000 -0.216 0.000 1.146 103 F HN 0.403 nan 8.300 nan 0.000 0.514 104 I N 8.078 128.640 120.570 -0.012 0.000 2.396 104 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 104 I C -0.125 176.105 176.117 0.188 0.000 1.056 104 I CA -0.266 61.085 61.300 0.084 0.000 1.365 104 I CB 0.352 38.321 38.000 -0.052 0.000 1.407 104 I HN 0.428 nan 8.210 nan 0.000 0.509 105 I N 2.680 123.401 120.570 0.251 0.000 2.730 105 I HA 0.805 4.975 4.170 -0.000 0.000 0.298 105 I C 0.228 176.413 176.117 0.114 0.000 1.089 105 I CA -0.817 60.617 61.300 0.222 0.000 1.041 105 I CB 1.882 40.031 38.000 0.249 0.000 1.235 105 I HN 0.493 nan 8.210 nan 0.000 0.423 106 G N 2.050 110.893 108.800 0.071 0.000 2.562 106 G HA2 0.423 4.383 3.960 -0.000 0.000 0.275 106 G HA3 0.423 4.383 3.960 -0.000 0.000 0.275 106 G C 0.871 175.761 174.900 -0.016 0.000 1.196 106 G CA -0.265 44.850 45.100 0.025 0.000 0.908 106 G HN 1.017 nan 8.290 nan 0.000 0.524 107 G N 0.287 109.082 108.800 -0.008 0.000 2.505 107 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 107 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 107 G C 1.414 176.281 174.900 -0.055 0.000 1.145 107 G CA 1.708 46.826 45.100 0.030 0.000 0.761 107 G HN 0.747 nan 8.290 nan 0.000 0.571 108 D N 0.221 120.365 120.400 -0.426 0.000 2.117 108 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 108 D C 2.247 178.494 176.300 -0.088 0.000 0.987 108 D CA 0.951 54.638 54.000 -0.522 0.000 0.829 108 D CB -0.425 39.703 40.800 -1.119 0.000 0.961 108 D HN 0.235 nan 8.370 nan 0.000 0.460 109 M N 0.624 120.189 119.600 -0.057 0.000 2.254 109 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 109 M C 2.477 178.797 176.300 0.034 0.000 1.066 109 M CA 0.293 55.645 55.300 0.086 0.000 1.123 109 M CB -0.518 32.174 32.600 0.154 0.000 1.388 109 M HN -0.035 nan 8.290 nan 0.000 0.425 110 V N 0.745 120.642 119.914 -0.029 0.000 2.332 110 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 110 V C 2.126 178.205 176.094 -0.024 0.000 1.055 110 V CA 1.721 63.969 62.300 -0.086 0.000 1.038 110 V CB -0.666 31.140 31.823 -0.028 0.000 0.651 110 V HN 0.494 nan 8.190 nan 0.000 0.450 111 E N -1.454 118.788 120.200 0.070 0.000 2.274 111 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 111 E C 1.893 178.580 176.600 0.146 0.000 0.996 111 E CA 0.950 57.413 56.400 0.105 0.000 0.840 111 E CB -0.086 29.711 29.700 0.162 0.000 0.772 111 E HN 0.742 nan 8.360 nan 0.000 0.491 112 Y N 1.249 121.583 120.300 0.057 0.000 2.544 112 Y HA 0.028 4.578 4.550 0.000 0.000 0.286 112 Y C 1.889 177.871 175.900 0.137 0.000 1.141 112 Y CA 0.247 58.433 58.100 0.142 0.000 1.299 112 Y CB 0.100 38.694 38.460 0.224 0.000 1.030 112 Y HN -0.049 nan 8.280 nan 0.000 0.543 113 L N 0.482 121.684 121.223 -0.035 0.000 2.103 113 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 113 L C -0.633 176.187 176.870 -0.083 0.000 1.080 113 L CA 1.485 56.055 54.840 -0.450 0.000 0.764 113 L CB -1.822 39.893 42.059 -0.574 0.000 0.890 113 L HN 0.207 nan 8.230 nan 0.000 0.435 114 P HA -0.144 nan 4.420 nan 0.000 0.225 114 P C 1.081 178.433 177.300 0.087 0.000 1.148 114 P CA 1.241 64.439 63.100 0.164 0.000 0.779 114 P CB 0.021 31.788 31.700 0.112 0.000 0.780 115 K N -2.538 117.898 120.400 0.059 0.000 2.400 115 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 115 K C 0.105 176.865 176.600 0.267 0.000 1.033 115 K CA 0.044 56.351 56.287 0.033 0.000 1.021 115 K CB -0.055 32.229 32.500 -0.360 0.000 0.808 115 K HN 0.147 nan 8.250 nan 0.000 0.505 116 W N 1.532 122.846 121.300 0.024 0.000 2.210 116 W HA 0.044 4.704 4.660 -0.000 0.000 0.330 116 W C 0.459 177.026 176.519 0.081 0.000 1.334 116 W CA -1.008 56.388 57.345 0.084 0.000 1.227 116 W CB -0.402 29.054 29.460 -0.006 0.000 1.178 116 W HN 0.047 nan 8.180 nan 0.000 0.560 117 Y N 4.132 124.547 120.300 0.191 0.000 2.721 117 Y HA -0.132 4.418 4.550 -0.000 0.000 0.329 117 Y C 1.179 177.069 175.900 -0.018 0.000 1.211 117 Y CA 0.809 58.895 58.100 -0.024 0.000 1.512 117 Y CB -0.071 38.204 38.460 -0.310 0.000 1.249 117 Y HN 0.730 nan 8.280 nan 0.000 0.549 118 N N 4.345 122.667 118.700 -0.629 0.000 2.721 118 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 118 N C 0.746 176.056 175.510 -0.334 0.000 1.072 118 N CA 0.427 53.037 53.050 -0.734 0.000 0.710 118 N CB -0.675 36.919 38.487 -1.488 0.000 0.993 118 N HN 0.748 nan 8.380 nan 0.000 0.547 119 I N 0.787 121.258 120.570 -0.165 0.000 2.264 119 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 119 I C 2.050 178.048 176.117 -0.199 0.000 1.111 119 I CA 1.808 63.012 61.300 -0.161 0.000 1.382 119 I CB 0.020 37.840 38.000 -0.299 0.000 1.060 119 I HN 0.226 nan 8.210 nan 0.000 0.418 120 E N 0.731 120.825 120.200 -0.176 0.000 2.072 120 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 120 E C 2.272 178.823 176.600 -0.082 0.000 0.985 120 E CA 1.374 57.706 56.400 -0.112 0.000 0.801 120 E CB -0.584 29.074 29.700 -0.070 0.000 0.750 120 E HN 0.633 nan 8.360 nan 0.000 0.452 121 A N 1.168 123.914 122.820 -0.124 0.000 1.929 121 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 121 A C 2.202 179.845 177.584 0.098 0.000 1.176 121 A CA 0.897 52.906 52.037 -0.047 0.000 0.628 121 A CB -0.444 18.435 19.000 -0.203 0.000 0.816 121 A HN 0.227 nan 8.150 nan 0.000 0.444 122 L N -0.251 121.037 121.223 0.109 0.000 2.141 122 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 122 L C 2.039 178.911 176.870 0.002 0.000 1.094 122 L CA 1.474 56.401 54.840 0.146 0.000 0.763 122 L CB -0.516 41.654 42.059 0.185 0.000 0.908 122 L HN 0.375 nan 8.230 nan 0.000 0.437 123 L N -0.678 120.544 121.223 -0.002 0.000 2.353 123 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 123 L C 1.589 178.440 176.870 -0.032 0.000 1.133 123 L CA 0.859 55.690 54.840 -0.016 0.000 0.798 123 L CB -0.536 41.520 42.059 -0.004 0.000 0.922 123 L HN 0.308 nan 8.230 nan 0.000 0.445 124 D N -0.635 119.758 120.400 -0.011 0.000 2.350 124 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 124 D C 2.020 178.312 176.300 -0.013 0.000 1.031 124 D CA 0.620 54.617 54.000 -0.006 0.000 0.861 124 D CB 0.616 41.424 40.800 0.014 0.000 0.926 124 D HN 0.356 nan 8.370 nan 0.000 0.520 125 L N 0.039 121.245 121.223 -0.029 0.000 2.515 125 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 125 L C 0.766 177.602 176.870 -0.057 0.000 1.079 125 L CA 0.094 54.914 54.840 -0.033 0.000 0.857 125 L CB 0.710 42.734 42.059 -0.058 0.000 1.050 125 L HN -0.153 nan 8.230 nan 0.000 0.476 126 V N -5.204 114.616 119.914 -0.156 0.000 3.181 126 V HA 0.560 4.679 4.120 -0.000 0.000 0.308 126 V C -0.602 175.310 176.094 -0.304 0.000 1.214 126 V CA -0.511 61.652 62.300 -0.230 0.000 1.053 126 V CB 1.921 33.535 31.823 -0.349 0.000 1.069 126 V HN -0.145 nan 8.190 nan 0.000 0.441 127 T N 2.905 117.268 114.554 -0.319 0.000 2.788 127 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 127 T C -0.715 173.892 174.700 -0.155 0.000 1.009 127 T CA 0.171 62.136 62.100 -0.226 0.000 0.949 127 T CB 0.255 68.949 68.868 -0.291 0.000 0.946 127 T HN 0.473 nan 8.240 nan 0.000 0.453 128 F N 2.436 122.391 119.950 0.009 0.000 2.429 128 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 128 F C 0.487 176.333 175.800 0.077 0.000 1.109 128 F CA -0.512 57.518 58.000 0.049 0.000 1.232 128 F CB 0.799 39.769 39.000 -0.051 0.000 1.157 128 F HN 0.160 nan 8.300 nan 0.000 0.564 129 V N 3.125 123.233 119.914 0.323 0.000 2.350 129 V HA 0.540 4.660 4.120 -0.000 0.000 0.285 129 V C 0.295 176.501 176.094 0.186 0.000 1.014 129 V CA -0.825 61.603 62.300 0.214 0.000 0.831 129 V CB 1.172 33.098 31.823 0.172 0.000 1.000 129 V HN 0.887 nan 8.190 nan 0.000 0.433 130 G N 3.538 112.420 108.800 0.137 0.000 2.348 130 G HA2 0.639 4.599 3.960 -0.000 0.000 0.312 130 G HA3 0.639 4.599 3.960 -0.000 0.000 0.312 130 G C -0.556 174.396 174.900 0.087 0.000 1.126 130 G CA -0.418 44.741 45.100 0.099 0.000 0.865 130 G HN 0.963 nan 8.290 nan 0.000 0.474 131 V N 0.110 120.074 119.914 0.084 0.000 2.735 131 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 131 V C 0.452 176.597 176.094 0.084 0.000 1.061 131 V CA -0.965 61.386 62.300 0.084 0.000 0.913 131 V CB 1.166 33.044 31.823 0.091 0.000 1.005 131 V HN 1.279 nan 8.190 nan 0.000 0.428 132 A N 4.110 126.983 122.820 0.088 0.000 2.466 132 A HA 0.675 4.995 4.320 -0.000 0.000 0.238 132 A C 0.334 177.989 177.584 0.119 0.000 1.074 132 A CA -0.042 52.055 52.037 0.100 0.000 0.774 132 A CB 0.239 19.293 19.000 0.090 0.000 1.015 132 A HN 1.165 nan 8.150 nan 0.000 0.498 133 R N 1.780 122.372 120.500 0.153 0.000 2.548 133 R HA 0.420 4.759 4.340 -0.000 0.000 0.280 133 R C -3.194 173.263 176.300 0.262 0.000 1.061 133 R CA -1.760 54.457 56.100 0.194 0.000 0.915 133 R CB 1.882 32.276 30.300 0.157 0.000 1.210 133 R HN 0.437 nan 8.270 nan 0.000 0.442 134 P HA 0.064 nan 4.420 nan 0.000 0.261 134 P C 0.248 177.603 177.300 0.092 0.000 1.183 134 P CA 1.367 64.547 63.100 0.134 0.000 0.761 134 P CB 0.833 32.601 31.700 0.112 0.000 0.785 135 G N 1.187 109.953 108.800 -0.056 0.000 2.175 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 135 G C -0.372 174.135 174.900 -0.655 0.000 0.982 135 G CA -0.348 44.551 45.100 -0.335 0.000 0.641 135 G HN 0.468 nan 8.290 nan 0.000 0.527 136 Y N -0.303 120.020 120.300 0.038 0.000 2.605 136 Y HA 0.777 5.327 4.550 -0.000 0.000 0.343 136 Y C 0.197 176.118 175.900 0.037 0.000 1.036 136 Y CA -1.214 56.911 58.100 0.042 0.000 1.065 136 Y CB 1.590 40.081 38.460 0.052 0.000 1.288 136 Y HN -0.102 nan 8.280 nan 0.000 0.481 137 K N 1.694 122.203 120.400 0.183 0.000 2.375 137 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 137 K C -1.006 175.653 176.600 0.098 0.000 0.942 137 K CA -0.764 55.587 56.287 0.107 0.000 0.806 137 K CB 2.276 34.813 32.500 0.061 0.000 1.227 137 K HN 0.649 nan 8.250 nan 0.000 0.430 138 L N 2.636 123.901 121.223 0.071 0.000 2.533 138 L HA 0.201 4.541 4.340 -0.000 0.000 0.239 138 L C 0.388 177.276 176.870 0.030 0.000 1.376 138 L CA -0.236 54.636 54.840 0.052 0.000 1.240 138 L CB -0.527 41.562 42.059 0.049 0.000 1.487 138 L HN 0.218 nan 8.230 nan 0.000 0.419 139 R N 0.957 121.473 120.500 0.027 0.000 2.295 139 R HA 0.571 4.911 4.340 -0.000 0.000 0.324 139 R C -0.583 175.704 176.300 -0.022 0.000 0.968 139 R CA -0.051 56.050 56.100 0.002 0.000 0.837 139 R CB 1.433 31.738 30.300 0.008 0.000 1.133 139 R HN 0.172 nan 8.270 nan 0.000 0.450 140 T N 3.508 118.029 114.554 -0.055 0.000 2.977 140 T HA 0.328 4.678 4.350 -0.000 0.000 0.345 140 T C -2.252 172.335 174.700 -0.189 0.000 1.562 140 T CA -1.047 60.984 62.100 -0.115 0.000 1.090 140 T CB 1.361 70.194 68.868 -0.058 0.000 1.383 140 T HN 0.580 nan 8.240 nan 0.000 0.484 141 P HA 0.191 nan 4.420 nan 0.000 0.240 141 P C -0.117 176.964 177.300 -0.365 0.000 1.190 141 P CA 0.095 62.956 63.100 -0.399 0.000 0.781 141 P CB 0.067 31.460 31.700 -0.513 0.000 0.931 142 Y N 2.070 122.328 120.300 -0.070 0.000 2.301 142 Y HA 0.251 4.801 4.550 -0.000 0.000 0.328 142 Y C -1.143 174.739 175.900 -0.030 0.000 1.242 142 Y CA -2.728 55.336 58.100 -0.061 0.000 1.323 142 Y CB -0.047 38.345 38.460 -0.114 0.000 1.266 142 Y HN -0.122 nan 8.280 nan 0.000 0.527 143 P HA 0.050 nan 4.420 nan 0.000 0.231 143 P C -0.499 176.872 177.300 0.118 0.000 1.756 143 P CA 0.261 63.426 63.100 0.108 0.000 0.990 143 P CB -0.965 30.788 31.700 0.090 0.000 1.973 144 I N -1.978 118.660 120.570 0.113 0.000 2.764 144 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 144 I C -0.152 176.026 176.117 0.102 0.000 1.045 144 I CA -0.440 60.937 61.300 0.128 0.000 1.340 144 I CB 0.766 38.825 38.000 0.099 0.000 1.436 144 I HN -0.187 nan 8.210 nan 0.000 0.567 145 T N 3.001 117.627 114.554 0.120 0.000 2.795 145 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 145 T C 0.128 174.883 174.700 0.092 0.000 0.980 145 T CA -0.471 61.688 62.100 0.099 0.000 1.012 145 T CB 1.135 70.073 68.868 0.117 0.000 0.936 145 T HN 0.882 nan 8.240 nan 0.000 0.457 146 T N -0.042 114.554 114.554 0.069 0.000 2.929 146 T HA 0.763 5.112 4.350 -0.000 0.000 0.284 146 T C -0.521 174.214 174.700 0.057 0.000 1.014 146 T CA -0.737 61.401 62.100 0.064 0.000 1.051 146 T CB 1.217 70.116 68.868 0.051 0.000 1.028 146 T HN 0.294 nan 8.240 nan 0.000 0.485 147 V N 1.991 121.940 119.914 0.060 0.000 2.569 147 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 147 V C -0.223 175.905 176.094 0.057 0.000 1.044 147 V CA -0.882 61.450 62.300 0.054 0.000 0.874 147 V CB 1.779 33.637 31.823 0.059 0.000 1.002 147 V HN 0.991 nan 8.190 nan 0.000 0.424 148 E N 5.362 125.591 120.200 0.048 0.000 2.257 148 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 148 E C -0.523 176.109 176.600 0.054 0.000 1.049 148 E CA 0.016 56.444 56.400 0.047 0.000 0.876 148 E CB 1.301 31.022 29.700 0.035 0.000 1.035 148 E HN 0.680 nan 8.360 nan 0.000 0.419 149 I N 0.034 120.641 120.570 0.062 0.000 3.074 149 I HA 0.547 4.717 4.170 -0.000 0.000 0.310 149 I C -2.545 173.610 176.117 0.063 0.000 1.153 149 I CA -2.895 58.447 61.300 0.071 0.000 0.993 149 I CB 2.201 40.259 38.000 0.097 0.000 1.237 149 I HN 0.191 nan 8.210 nan 0.000 0.443 150 P HA 0.243 nan 4.420 nan 0.000 0.274 150 P C -0.703 176.635 177.300 0.063 0.000 1.470 150 P CA -0.032 63.088 63.100 0.033 0.000 1.001 150 P CB 0.354 32.053 31.700 -0.003 0.000 1.332 151 E N 2.598 122.848 120.200 0.082 0.000 2.604 151 E HA -0.016 4.334 4.350 -0.000 0.000 0.267 151 E C -0.640 176.079 176.600 0.200 0.000 0.970 151 E CA 0.788 57.268 56.400 0.134 0.000 0.956 151 E CB 0.375 30.143 29.700 0.114 0.000 0.939 151 E HN 0.485 nan 8.360 nan 0.000 0.465 152 F N 0.567 120.544 119.950 0.045 0.000 2.671 152 F HA 0.389 4.916 4.527 -0.000 0.000 0.332 152 F C 0.168 175.981 175.800 0.022 0.000 1.189 152 F CA -0.865 57.153 58.000 0.030 0.000 0.988 152 F CB 1.156 40.179 39.000 0.039 0.000 1.258 152 F HN 0.552 nan 8.300 nan 0.000 0.471 153 A N 5.143 128.116 122.820 0.255 0.000 2.265 153 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 153 A C 0.417 177.901 177.584 -0.166 0.000 1.255 153 A CA 0.174 52.243 52.037 0.054 0.000 0.862 153 A CB -0.658 18.398 19.000 0.094 0.000 0.852 153 A HN 0.463 nan 8.150 nan 0.000 0.484 154 V N 1.472 121.051 119.914 -0.558 0.000 2.763 154 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 154 V C 0.307 176.010 176.094 -0.652 0.000 1.059 154 V CA 0.757 62.603 62.300 -0.756 0.000 1.138 154 V CB 1.187 32.194 31.823 -1.359 0.000 0.940 154 V HN 0.817 nan 8.190 nan 0.000 0.489 155 S N 3.286 118.706 115.700 -0.466 0.000 2.556 155 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 155 S C 0.521 175.088 174.600 -0.054 0.000 1.135 155 S CA -0.024 58.050 58.200 -0.210 0.000 0.858 155 S CB 1.671 64.840 63.200 -0.051 0.000 1.114 155 S HN 0.719 nan 8.310 nan 0.000 0.468 156 S N 1.772 117.575 115.700 0.172 0.000 2.370 156 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 156 S C 2.250 176.836 174.600 -0.024 0.000 1.033 156 S CA 1.856 60.133 58.200 0.130 0.000 1.011 156 S CB -0.736 62.538 63.200 0.124 0.000 0.852 156 S HN 1.048 nan 8.310 nan 0.000 0.457 157 S N 1.919 117.608 115.700 -0.019 0.000 2.382 157 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 157 S C 1.851 176.423 174.600 -0.047 0.000 1.027 157 S CA 1.080 59.256 58.200 -0.040 0.000 0.991 157 S CB -0.614 62.580 63.200 -0.010 0.000 0.823 157 S HN 0.335 nan 8.310 nan 0.000 0.469 158 L N 1.112 122.308 121.223 -0.046 0.000 2.093 158 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 158 L C 2.304 179.129 176.870 -0.076 0.000 1.085 158 L CA 1.425 56.231 54.840 -0.057 0.000 0.755 158 L CB -0.583 41.433 42.059 -0.072 0.000 0.904 158 L HN 0.360 nan 8.230 nan 0.000 0.435 159 L N -0.966 120.208 121.223 -0.081 0.000 2.027 159 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 159 L C 2.786 179.636 176.870 -0.034 0.000 1.074 159 L CA 1.212 56.007 54.840 -0.076 0.000 0.745 159 L CB -0.462 41.606 42.059 0.016 0.000 0.898 159 L HN 0.208 nan 8.230 nan 0.000 0.433 160 R N -0.180 120.232 120.500 -0.147 0.000 2.091 160 R HA -0.228 4.111 4.340 -0.000 0.000 0.238 160 R C 2.191 178.502 176.300 0.018 0.000 1.136 160 R CA 1.716 57.683 56.100 -0.222 0.000 0.959 160 R CB -0.331 29.749 30.300 -0.366 0.000 0.856 160 R HN 0.428 nan 8.270 nan 0.000 0.437 161 E N 0.930 121.123 120.200 -0.012 0.000 2.077 161 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 161 E C 2.043 178.653 176.600 0.015 0.000 0.989 161 E CA 1.034 57.442 56.400 0.013 0.000 0.800 161 E CB 0.134 29.831 29.700 -0.006 0.000 0.746 161 E HN 0.231 nan 8.360 nan 0.000 0.452 162 R N -0.802 119.676 120.500 -0.037 0.000 2.092 162 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 162 R C 2.239 178.498 176.300 -0.068 0.000 1.119 162 R CA 1.468 57.516 56.100 -0.087 0.000 0.970 162 R CB -0.311 29.881 30.300 -0.181 0.000 0.864 162 R HN 0.359 nan 8.270 nan 0.000 0.440 163 Y N 0.885 121.215 120.300 0.051 0.000 2.181 163 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 163 Y C 2.634 178.584 175.900 0.082 0.000 1.146 163 Y CA 1.375 59.531 58.100 0.093 0.000 1.164 163 Y CB -0.019 38.555 38.460 0.189 0.000 0.982 163 Y HN 0.003 nan 8.280 nan 0.000 0.515 164 K N 0.827 121.369 120.400 0.236 0.000 2.009 164 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 164 K C 1.346 178.004 176.600 0.097 0.000 1.049 164 K CA 1.994 58.371 56.287 0.151 0.000 0.929 164 K CB -0.167 32.403 32.500 0.118 0.000 0.714 164 K HN 0.324 nan 8.250 nan 0.000 0.440 165 E N 0.387 120.627 120.200 0.067 0.000 2.512 165 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 165 E C -0.555 176.065 176.600 0.033 0.000 1.083 165 E CA 0.021 56.444 56.400 0.039 0.000 0.873 165 E CB 0.366 30.078 29.700 0.020 0.000 0.897 165 E HN 0.164 nan 8.360 nan 0.000 0.514 166 K N 0.381 120.812 120.400 0.051 0.000 3.071 166 K HA -0.200 4.120 4.320 -0.000 0.000 0.265 166 K C -0.591 176.010 176.600 0.002 0.000 1.060 166 K CA 0.906 57.219 56.287 0.043 0.000 0.767 166 K CB -1.987 30.538 32.500 0.043 0.000 1.241 166 K HN 0.196 nan 8.250 nan 0.000 0.486 167 K N 0.392 120.772 120.400 -0.035 0.000 2.095 167 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 167 K C 0.540 177.076 176.600 -0.106 0.000 0.977 167 K CA -0.461 55.792 56.287 -0.055 0.000 0.900 167 K CB 1.123 33.593 32.500 -0.050 0.000 1.060 167 K HN 0.092 nan 8.250 nan 0.000 0.449 168 T N -0.040 114.468 114.554 -0.077 0.000 2.946 168 T HA -0.018 4.332 4.350 -0.000 0.000 0.311 168 T C 0.267 174.889 174.700 -0.130 0.000 1.063 168 T CA -0.029 62.018 62.100 -0.088 0.000 1.139 168 T CB -0.012 68.828 68.868 -0.046 0.000 0.994 168 T HN 0.644 nan 8.240 nan 0.000 0.547 169 C N 4.674 123.885 119.300 -0.149 0.000 3.386 169 C HA 0.398 4.858 4.460 -0.000 0.000 0.279 169 C C 0.752 175.719 174.990 -0.039 0.000 1.508 169 C CA -0.733 58.200 59.018 -0.142 0.000 1.801 169 C CB -1.085 26.468 27.740 -0.311 0.000 2.798 169 C HN 0.879 nan 8.230 nan 0.000 0.605 170 K N 0.649 120.995 120.400 -0.090 0.000 2.489 170 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 170 K C 0.146 176.688 176.600 -0.096 0.000 1.000 170 K CA 0.716 56.861 56.287 -0.236 0.000 1.012 170 K CB 0.067 32.274 32.500 -0.488 0.000 0.903 170 K HN 0.580 nan 8.250 nan 0.000 0.485 171 Y N 0.411 120.825 120.300 0.190 0.000 4.894 171 Y HA -0.369 4.181 4.550 -0.000 0.000 0.270 171 Y C 0.844 176.995 175.900 0.418 0.000 0.930 171 Y CA 0.637 58.878 58.100 0.235 0.000 1.814 171 Y CB -1.458 37.087 38.460 0.143 0.000 1.235 171 Y HN 0.519 nan 8.280 nan 0.000 0.480 172 L N 0.615 122.112 121.223 0.456 0.000 2.375 172 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 172 L C 0.764 177.839 176.870 0.342 0.000 1.108 172 L CA 0.883 55.937 54.840 0.355 0.000 0.830 172 L CB 0.103 42.221 42.059 0.097 0.000 0.959 172 L HN 0.309 nan 8.230 nan 0.000 0.457 173 L N -4.952 116.437 121.223 0.275 0.000 2.540 173 L HA 0.659 4.999 4.340 -0.000 0.000 0.256 173 L C -2.971 173.764 176.870 -0.225 0.000 1.001 173 L CA -2.092 52.689 54.840 -0.098 0.000 0.843 173 L CB 1.405 43.514 42.059 0.084 0.000 1.436 173 L HN -0.341 nan 8.230 nan 0.000 0.410 174 P HA 0.025 nan 4.420 nan 0.000 0.265 174 P C 0.148 177.471 177.300 0.039 0.000 1.187 174 P CA 0.142 63.138 63.100 -0.173 0.000 0.766 174 P CB 0.749 32.339 31.700 -0.183 0.000 0.820 175 E N 3.885 124.155 120.200 0.116 0.000 2.097 175 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 175 E C 1.185 177.835 176.600 0.083 0.000 1.000 175 E CA 1.970 58.434 56.400 0.107 0.000 0.804 175 E CB -0.405 29.359 29.700 0.107 0.000 0.740 175 E HN 0.331 nan 8.360 nan 0.000 0.454 176 K N -0.295 120.143 120.400 0.062 0.000 2.097 176 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 176 K C 2.181 178.823 176.600 0.071 0.000 1.049 176 K CA 1.321 57.640 56.287 0.054 0.000 0.933 176 K CB -0.090 32.425 32.500 0.025 0.000 0.717 176 K HN 0.065 nan 8.250 nan 0.000 0.442 177 V N 1.956 121.901 119.914 0.051 0.000 2.358 177 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 177 V C 2.251 178.429 176.094 0.141 0.000 1.047 177 V CA 1.624 63.968 62.300 0.074 0.000 1.035 177 V CB -0.495 31.347 31.823 0.032 0.000 0.658 177 V HN 0.336 nan 8.190 nan 0.000 0.452 178 Q N -0.453 119.434 119.800 0.144 0.000 2.096 178 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 178 Q C 2.371 178.435 176.000 0.107 0.000 0.982 178 Q CA 1.861 57.774 55.803 0.184 0.000 0.850 178 Q CB -0.352 28.509 28.738 0.205 0.000 0.901 178 Q HN 0.543 nan 8.270 nan 0.000 0.422 179 V N 0.163 120.133 119.914 0.093 0.000 2.295 179 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 179 V C 1.942 178.051 176.094 0.025 0.000 1.049 179 V CA 2.022 64.355 62.300 0.055 0.000 1.024 179 V CB -0.713 31.144 31.823 0.058 0.000 0.648 179 V HN 0.390 nan 8.190 nan 0.000 0.447 180 Y N 0.445 120.720 120.300 -0.042 0.000 2.165 180 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 180 Y C 2.271 178.101 175.900 -0.116 0.000 1.155 180 Y CA 1.859 59.918 58.100 -0.069 0.000 1.164 180 Y CB -0.192 38.231 38.460 -0.061 0.000 0.978 180 Y HN 0.170 nan 8.280 nan 0.000 0.513 181 I N 0.171 120.720 120.570 -0.035 0.000 2.179 181 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 181 I C 2.204 178.119 176.117 -0.337 0.000 1.088 181 I CA 1.935 63.088 61.300 -0.246 0.000 1.357 181 I CB -0.431 37.367 38.000 -0.336 0.000 1.051 181 I HN 0.316 nan 8.210 nan 0.000 0.409 182 E N 0.347 120.412 120.200 -0.226 0.000 2.072 182 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 182 E C 2.262 178.764 176.600 -0.164 0.000 0.985 182 E CA 0.900 57.209 56.400 -0.152 0.000 0.801 182 E CB -0.166 29.510 29.700 -0.040 0.000 0.750 182 E HN 0.337 nan 8.360 nan 0.000 0.452 183 R N 1.080 121.467 120.500 -0.189 0.000 2.073 183 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 183 R C 1.185 177.331 176.300 -0.256 0.000 1.134 183 R CA 1.808 57.790 56.100 -0.198 0.000 0.952 183 R CB -0.048 30.129 30.300 -0.205 0.000 0.850 183 R HN 0.079 nan 8.270 nan 0.000 0.433 184 N N -0.836 117.630 118.700 -0.391 0.000 2.398 184 N HA 0.107 4.847 4.740 -0.000 0.000 0.188 184 N C 0.362 175.701 175.510 -0.285 0.000 1.122 184 N CA 0.699 53.521 53.050 -0.380 0.000 0.866 184 N CB 0.983 39.124 38.487 -0.576 0.000 0.970 184 N HN 0.461 nan 8.380 nan 0.000 0.462 185 G N 0.640 109.290 108.800 -0.251 0.000 2.225 185 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 185 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 185 G C 0.068 174.822 174.900 -0.243 0.000 1.024 185 G CA -0.016 44.966 45.100 -0.197 0.000 0.784 185 G HN 0.275 nan 8.290 nan 0.000 0.507 186 L N -1.273 119.717 121.223 -0.388 0.000 2.483 186 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 186 L C 1.744 178.319 176.870 -0.493 0.000 1.220 186 L CA -0.016 54.459 54.840 -0.608 0.000 0.833 186 L CB 0.091 41.538 42.059 -1.019 0.000 1.102 186 L HN 0.437 nan 8.230 nan 0.000 0.490 187 Y N 0.097 120.372 120.300 -0.042 0.000 4.236 187 Y HA -0.323 4.227 4.550 -0.000 0.000 0.220 187 Y C 1.067 176.992 175.900 0.040 0.000 1.115 187 Y CA 0.933 59.044 58.100 0.018 0.000 1.811 187 Y CB -2.535 35.966 38.460 0.069 0.000 1.581 187 Y HN 0.786 nan 8.280 nan 0.000 0.643 188 E N -1.698 118.548 120.200 0.076 0.000 3.057 188 E HA -0.195 4.154 4.350 -0.000 0.000 0.296 188 E C 0.358 177.001 176.600 0.071 0.000 0.943 188 E CA 0.399 56.837 56.400 0.063 0.000 0.965 188 E CB -1.004 28.752 29.700 0.092 0.000 1.485 188 E HN 0.521 nan 8.360 nan 0.000 0.417 189 S N 0.000 115.716 115.700 0.026 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.221 58.200 0.036 0.000 1.107 189 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517