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 2e7a_1_C DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRISTTH NQPVNLLSAI RSPcQRXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.294 177.300 -0.010 0.000 1.155 8 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 9 S N 0.248 115.942 115.700 -0.009 0.000 2.513 9 S HA 0.532 5.042 4.470 0.066 0.000 0.299 9 S C -0.893 173.701 174.600 -0.009 0.000 1.087 9 S CA -0.293 57.900 58.200 -0.011 0.000 1.012 9 S CB 0.689 63.881 63.200 -0.013 0.000 1.044 9 S HN 0.495 nan 8.310 nan 0.000 0.485 10 D N 3.639 124.032 120.400 -0.011 0.000 2.538 10 D HA 0.129 4.809 4.640 0.066 0.000 0.231 10 D C -0.137 176.156 176.300 -0.011 0.000 1.229 10 D CA -0.308 53.687 54.000 -0.008 0.000 0.828 10 D CB 0.050 40.846 40.800 -0.007 0.000 1.035 10 D HN 0.325 nan 8.370 nan 0.000 0.495 11 M N 1.405 120.994 119.600 -0.019 0.000 2.211 11 M HA 0.324 4.843 4.480 0.066 0.000 0.356 11 M C -2.389 173.903 176.300 -0.013 0.000 1.216 11 M CA -2.297 52.983 55.300 -0.033 0.000 1.134 11 M CB 0.545 33.111 32.600 -0.057 0.000 1.564 11 M HN -0.281 nan 8.290 nan 0.000 0.463 12 P HA 0.061 nan 4.420 nan 0.000 0.261 12 P C -0.739 176.602 177.300 0.069 0.000 1.183 12 P CA 0.130 63.269 63.100 0.065 0.000 0.761 12 P CB 0.440 32.245 31.700 0.175 0.000 0.785 13 V N 2.881 122.825 119.914 0.049 0.000 3.012 13 V HA 0.848 5.007 4.120 0.066 0.000 0.307 13 V C -1.614 174.482 176.094 0.003 0.000 1.166 13 V CA -0.629 61.695 62.300 0.041 0.000 0.974 13 V CB 2.165 34.011 31.823 0.037 0.000 1.040 13 V HN 0.614 nan 8.190 nan 0.000 0.428 14 A N 3.754 126.558 122.820 -0.027 0.000 2.547 14 A HA 0.841 5.200 4.320 0.066 0.000 0.297 14 A C -1.660 175.876 177.584 -0.079 0.000 1.056 14 A CA -0.321 51.662 52.037 -0.091 0.000 0.688 14 A CB 1.659 20.526 19.000 -0.222 0.000 1.282 14 A HN 1.679 nan 8.150 nan 0.000 0.400 15 H N 0.448 119.446 119.070 -0.121 0.000 3.239 15 H HA 0.548 5.143 4.556 0.064 0.000 0.320 15 H C -1.083 174.220 175.328 -0.043 0.000 1.074 15 H CA -0.227 55.779 56.048 -0.070 0.000 1.553 15 H CB 1.207 31.003 29.762 0.056 0.000 1.752 15 H HN 1.012 nan 8.280 nan 0.000 0.513 16 V N 3.022 122.703 119.914 -0.389 0.000 2.881 16 V HA 0.882 5.041 4.120 0.066 0.000 0.316 16 V C -0.240 175.877 176.094 0.038 0.000 1.070 16 V CA -0.409 61.821 62.300 -0.117 0.000 0.976 16 V CB 1.432 33.213 31.823 -0.069 0.000 1.038 16 V HN 0.618 nan 8.190 nan 0.000 0.446 17 V N -0.642 119.437 119.914 0.274 0.000 3.074 17 V HA 1.004 5.163 4.120 0.066 0.000 0.314 17 V C 0.392 176.656 176.094 0.283 0.000 1.117 17 V CA -0.582 61.944 62.300 0.377 0.000 1.014 17 V CB 1.404 33.375 31.823 0.246 0.000 1.057 17 V HN 1.925 nan 8.190 nan 0.000 0.438 18 A N 2.145 124.995 122.820 0.049 0.000 2.511 18 A HA 0.326 4.685 4.320 0.066 0.000 0.242 18 A C 0.438 177.736 177.584 -0.477 0.000 1.069 18 A CA 0.104 51.887 52.037 -0.424 0.000 0.763 18 A CB -0.449 18.193 19.000 -0.597 0.000 1.001 18 A HN 1.026 nan 8.150 nan 0.000 0.498 19 N N 3.389 121.785 118.700 -0.506 0.000 2.420 19 N HA 0.140 4.919 4.740 0.066 0.000 0.262 19 N C -1.468 173.701 175.510 -0.567 0.000 1.144 19 N CA -2.001 50.827 53.050 -0.370 0.000 0.952 19 N CB 1.059 39.405 38.487 -0.234 0.000 1.081 19 N HN 0.351 nan 8.380 nan 0.000 0.480 20 P HA -0.105 nan 4.420 nan 0.000 0.230 20 P C 0.281 177.606 177.300 0.042 0.000 1.158 20 P CA 1.140 64.172 63.100 -0.113 0.000 0.769 20 P CB 0.442 32.175 31.700 0.055 0.000 0.807 21 Q N -0.574 119.203 119.800 -0.038 0.000 2.425 21 Q HA 0.201 4.580 4.340 0.066 0.000 0.204 21 Q C 1.093 177.100 176.000 0.012 0.000 0.933 21 Q CA 0.225 56.034 55.803 0.009 0.000 0.939 21 Q CB 0.167 28.899 28.738 -0.009 0.000 1.044 21 Q HN 0.160 nan 8.270 nan 0.000 0.513 22 A N 1.583 124.385 122.820 -0.030 0.000 3.293 22 A HA 0.166 4.525 4.320 0.066 0.000 0.282 22 A C -0.436 177.238 177.584 0.150 0.000 1.394 22 A CA -0.362 51.672 52.037 -0.004 0.000 1.118 22 A CB -0.150 18.792 19.000 -0.096 0.000 1.133 22 A HN 0.143 nan 8.150 nan 0.000 0.627 23 E N -0.155 120.176 120.200 0.220 0.000 2.502 23 E HA 0.266 4.656 4.350 0.066 0.000 0.261 23 E C 1.269 177.940 176.600 0.118 0.000 0.974 23 E CA 1.091 57.639 56.400 0.247 0.000 0.936 23 E CB 0.305 30.063 29.700 0.096 0.000 0.926 23 E HN 0.905 nan 8.360 nan 0.000 0.459 24 G N 2.725 111.564 108.800 0.066 0.000 2.159 24 G HA2 -0.308 3.692 3.960 0.066 0.000 0.256 24 G HA3 -0.308 3.692 3.960 0.066 0.000 0.256 24 G C 0.042 174.960 174.900 0.030 0.000 0.977 24 G CA 0.388 45.488 45.100 0.000 0.000 0.652 24 G HN 0.494 nan 8.290 nan 0.000 0.531 25 Q N -1.551 118.307 119.800 0.096 0.000 2.553 25 Q HA 0.738 5.117 4.340 0.066 0.000 0.293 25 Q C -1.213 174.779 176.000 -0.014 0.000 1.038 25 Q CA -1.133 54.682 55.803 0.020 0.000 0.777 25 Q CB 2.123 30.848 28.738 -0.021 0.000 1.487 25 Q HN 0.362 nan 8.270 nan 0.000 0.426 26 L N 1.847 122.978 121.223 -0.154 0.000 2.313 26 L HA 0.360 4.739 4.340 0.066 0.000 0.273 26 L C -1.373 175.198 176.870 -0.498 0.000 1.028 26 L CA 0.248 54.858 54.840 -0.382 0.000 0.871 26 L CB 1.067 42.876 42.059 -0.416 0.000 1.242 26 L HN 0.595 nan 8.230 nan 0.000 0.434 27 Q N 4.508 124.002 119.800 -0.511 0.000 2.339 27 Q HA 0.281 4.661 4.340 0.066 0.000 0.268 27 Q C -1.440 174.339 176.000 -0.370 0.000 1.027 27 Q CA -0.617 54.963 55.803 -0.371 0.000 0.759 27 Q CB 0.798 29.411 28.738 -0.207 0.000 1.244 27 Q HN 0.691 nan 8.270 nan 0.000 0.464 28 W N 3.828 125.105 121.300 -0.039 0.000 2.181 28 W HA 0.274 4.972 4.660 0.063 0.000 0.335 28 W C -0.178 176.317 176.519 -0.040 0.000 1.310 28 W CA -0.467 56.866 57.345 -0.020 0.000 1.226 28 W CB 0.453 29.948 29.460 0.058 0.000 1.155 28 W HN 0.485 nan 8.180 nan 0.000 0.565 29 L N 4.442 125.807 121.223 0.236 0.000 2.431 29 L HA 0.359 4.738 4.340 0.066 0.000 0.266 29 L C 0.356 177.287 176.870 0.100 0.000 0.978 29 L CA -0.456 54.449 54.840 0.107 0.000 0.822 29 L CB 1.464 43.544 42.059 0.034 0.000 1.310 29 L HN 0.586 nan 8.230 nan 0.000 0.409 30 N N 2.857 121.596 118.700 0.064 0.000 2.227 30 N HA 0.060 4.839 4.740 0.066 0.000 0.196 30 N C -0.098 175.438 175.510 0.044 0.000 1.142 30 N CA -0.206 52.873 53.050 0.050 0.000 0.887 30 N CB 0.323 38.825 38.487 0.025 0.000 1.022 30 N HN 0.604 nan 8.380 nan 0.000 0.500 31 R N 1.186 121.707 120.500 0.036 0.000 4.164 31 R HA 0.255 4.635 4.340 0.066 0.000 0.195 31 R C -0.378 175.940 176.300 0.031 0.000 1.712 31 R CA 0.035 56.152 56.100 0.028 0.000 1.457 31 R CB -0.009 30.302 30.300 0.019 0.000 1.387 31 R HN 0.221 nan 8.270 nan 0.000 0.785 32 R N -0.032 120.492 120.500 0.040 0.000 2.663 32 R HA 0.372 4.751 4.340 0.066 0.000 0.267 32 R C -1.327 175.001 176.300 0.047 0.000 1.038 32 R CA -0.642 55.484 56.100 0.044 0.000 0.886 32 R CB 1.462 31.794 30.300 0.055 0.000 1.249 32 R HN 0.385 nan 8.270 nan 0.000 0.463 33 A N 2.281 125.126 122.820 0.040 0.000 2.531 33 A HA 0.140 4.499 4.320 0.066 0.000 0.236 33 A C 0.052 177.662 177.584 0.044 0.000 1.062 33 A CA 0.573 52.630 52.037 0.034 0.000 0.760 33 A CB -0.061 18.955 19.000 0.026 0.000 0.995 33 A HN 0.978 nan 8.150 nan 0.000 0.501 34 N N -1.769 116.949 118.700 0.029 0.000 2.741 34 N HA -0.195 4.584 4.740 0.066 0.000 0.250 34 N C -0.058 175.493 175.510 0.068 0.000 1.115 34 N CA 1.237 54.298 53.050 0.018 0.000 0.724 34 N CB -1.631 36.855 38.487 -0.001 0.000 1.090 34 N HN 1.290 nan 8.380 nan 0.000 0.558 35 A N 0.058 122.938 122.820 0.100 0.000 2.380 35 A HA 0.903 5.262 4.320 0.066 0.000 0.315 35 A C -0.265 177.381 177.584 0.103 0.000 1.101 35 A CA -0.526 51.612 52.037 0.170 0.000 0.771 35 A CB 1.522 20.605 19.000 0.139 0.000 1.287 35 A HN 0.136 nan 8.150 nan 0.000 0.436 36 L N 0.505 121.795 121.223 0.113 0.000 2.393 36 L HA 0.755 5.134 4.340 0.066 0.000 0.260 36 L C -1.407 175.476 176.870 0.020 0.000 1.002 36 L CA -0.770 54.105 54.840 0.060 0.000 0.818 36 L CB 2.415 44.514 42.059 0.067 0.000 1.369 36 L HN 0.609 nan 8.230 nan 0.000 0.412 37 L N 2.571 123.797 121.223 0.004 0.000 2.740 37 L HA 0.782 5.162 4.340 0.066 0.000 0.250 37 L C -1.156 175.709 176.870 -0.008 0.000 0.997 37 L CA 0.285 55.113 54.840 -0.020 0.000 0.968 37 L CB 1.044 43.089 42.059 -0.022 0.000 1.248 37 L HN 0.761 nan 8.230 nan 0.000 0.476 38 A N 2.426 125.243 122.820 -0.005 0.000 2.529 38 A HA 0.722 5.082 4.320 0.066 0.000 0.296 38 A C -0.099 177.489 177.584 0.007 0.000 1.205 38 A CA -0.212 51.826 52.037 0.002 0.000 0.671 38 A CB 0.961 19.964 19.000 0.005 0.000 1.301 38 A HN 0.585 nan 8.150 nan 0.000 0.450 39 N N -0.742 117.962 118.700 0.008 0.000 2.721 39 N HA -0.210 4.569 4.740 0.066 0.000 0.249 39 N C 0.948 176.470 175.510 0.019 0.000 1.072 39 N CA 2.722 55.779 53.050 0.012 0.000 0.710 39 N CB -1.272 37.222 38.487 0.011 0.000 0.993 39 N HN 2.287 nan 8.380 nan 0.000 0.547 40 G N -2.983 105.825 108.800 0.014 0.000 2.259 40 G HA2 -0.291 3.708 3.960 0.066 0.000 0.217 40 G HA3 -0.291 3.708 3.960 0.066 0.000 0.217 40 G C 0.014 174.918 174.900 0.007 0.000 1.001 40 G CA 0.035 45.144 45.100 0.016 0.000 0.627 40 G HN 0.423 nan 8.290 nan 0.000 0.501 41 V N 1.754 121.670 119.914 0.003 0.000 2.637 41 V HA 0.501 4.661 4.120 0.066 0.000 0.296 41 V C 0.477 176.548 176.094 -0.039 0.000 1.046 41 V CA 0.347 62.631 62.300 -0.027 0.000 1.066 41 V CB 1.360 33.157 31.823 -0.043 0.000 0.968 41 V HN 0.459 nan 8.190 nan 0.000 0.483 42 E N 2.833 123.002 120.200 -0.052 0.000 2.299 42 E HA 0.603 4.992 4.350 0.066 0.000 0.265 42 E C -1.318 175.251 176.600 -0.052 0.000 0.911 42 E CA -1.036 55.340 56.400 -0.040 0.000 0.789 42 E CB 2.553 32.238 29.700 -0.025 0.000 1.246 42 E HN 0.440 nan 8.360 nan 0.000 0.427 43 L N 2.395 123.601 121.223 -0.029 0.000 2.295 43 L HA 0.417 4.797 4.340 0.066 0.000 0.281 43 L C -1.280 175.598 176.870 0.014 0.000 1.018 43 L CA -0.097 54.736 54.840 -0.011 0.000 0.841 43 L CB 0.381 42.444 42.059 0.006 0.000 1.218 43 L HN 0.440 nan 8.230 nan 0.000 0.424 44 R N 4.280 124.792 120.500 0.020 0.000 2.532 44 R HA 0.452 4.832 4.340 0.066 0.000 0.297 44 R C -0.963 175.361 176.300 0.041 0.000 0.984 44 R CA -0.830 55.285 56.100 0.024 0.000 0.884 44 R CB 1.494 31.800 30.300 0.010 0.000 1.182 44 R HN 0.570 nan 8.270 nan 0.000 0.442 45 D N 2.019 122.444 120.400 0.042 0.000 2.723 45 D HA -0.208 4.472 4.640 0.066 0.000 0.236 45 D C -0.138 176.210 176.300 0.080 0.000 1.138 45 D CA 1.214 55.242 54.000 0.047 0.000 0.676 45 D CB -0.818 40.003 40.800 0.036 0.000 1.069 45 D HN 0.894 nan 8.370 nan 0.000 0.430 46 N N -0.726 118.041 118.700 0.112 0.000 2.753 46 N HA -0.250 4.529 4.740 0.066 0.000 0.251 46 N C -0.761 174.925 175.510 0.294 0.000 1.097 46 N CA 1.739 54.917 53.050 0.213 0.000 0.786 46 N CB -0.364 38.219 38.487 0.160 0.000 1.137 46 N HN 0.630 nan 8.380 nan 0.000 0.566 47 Q N -0.197 119.706 119.800 0.172 0.000 2.387 47 Q HA 0.552 4.932 4.340 0.066 0.000 0.273 47 Q C -0.382 175.645 176.000 0.045 0.000 1.089 47 Q CA -0.897 54.996 55.803 0.149 0.000 0.824 47 Q CB 1.778 30.570 28.738 0.089 0.000 1.367 47 Q HN 0.173 nan 8.270 nan 0.000 0.443 48 L N 1.796 123.003 121.223 -0.026 0.000 2.292 48 L HA 0.420 4.800 4.340 0.066 0.000 0.284 48 L C -0.670 176.119 176.870 -0.135 0.000 1.065 48 L CA -0.819 53.911 54.840 -0.182 0.000 0.806 48 L CB 1.118 42.899 42.059 -0.464 0.000 1.175 48 L HN 0.303 nan 8.230 nan 0.000 0.431 49 V N 4.347 124.191 119.914 -0.116 0.000 2.370 49 V HA 0.240 4.399 4.120 0.066 0.000 0.283 49 V C 0.290 176.313 176.094 -0.119 0.000 1.023 49 V CA -0.758 61.483 62.300 -0.098 0.000 0.857 49 V CB 1.736 33.526 31.823 -0.056 0.000 0.985 49 V HN 0.399 nan 8.190 nan 0.000 0.443 50 V N 8.260 128.077 119.914 -0.162 0.000 2.572 50 V HA 0.113 4.272 4.120 0.066 0.000 0.291 50 V C -1.228 174.829 176.094 -0.062 0.000 1.039 50 V CA -0.567 61.618 62.300 -0.192 0.000 1.055 50 V CB 1.291 32.906 31.823 -0.346 0.000 0.969 50 V HN 0.781 nan 8.190 nan 0.000 0.482 51 P HA 0.000 nan 4.420 nan 0.000 0.215 51 P C 0.175 177.513 177.300 0.063 0.000 1.157 51 P CA 0.777 63.903 63.100 0.044 0.000 0.856 51 P CB 0.266 32.007 31.700 0.069 0.000 0.786 52 S N -2.111 113.664 115.700 0.125 0.000 2.596 52 S HA 0.487 4.996 4.470 0.066 0.000 0.270 52 S C -0.943 173.770 174.600 0.189 0.000 1.155 52 S CA -1.014 57.257 58.200 0.117 0.000 0.827 52 S CB 1.416 64.668 63.200 0.088 0.000 1.130 52 S HN 0.001 nan 8.310 nan 0.000 0.467 53 E N 0.525 120.805 120.200 0.133 0.000 2.418 53 E HA 0.591 4.980 4.350 0.066 0.000 0.261 53 E C 0.563 177.275 176.600 0.186 0.000 1.070 53 E CA 0.151 56.646 56.400 0.158 0.000 0.931 53 E CB -0.180 29.576 29.700 0.092 0.000 0.954 53 E HN 1.451 nan 8.360 nan 0.000 0.439 54 G N 0.369 109.302 108.800 0.221 0.000 2.356 54 G HA2 0.206 4.206 3.960 0.066 0.000 0.300 54 G HA3 0.206 4.206 3.960 0.066 0.000 0.300 54 G C -1.456 173.547 174.900 0.172 0.000 1.331 54 G CA -0.939 44.227 45.100 0.111 0.000 0.905 54 G HN 0.515 nan 8.290 nan 0.000 0.587 55 L N 0.941 122.178 121.223 0.023 0.000 2.278 55 L HA 0.482 4.861 4.340 0.066 0.000 0.287 55 L C -0.784 176.087 176.870 0.002 0.000 1.072 55 L CA -0.522 54.360 54.840 0.071 0.000 0.819 55 L CB 0.471 42.537 42.059 0.012 0.000 1.176 55 L HN 0.456 nan 8.230 nan 0.000 0.435 56 Y N 3.141 123.495 120.300 0.090 0.000 2.377 56 Y HA 0.387 4.976 4.550 0.065 0.000 0.339 56 Y C -0.038 175.951 175.900 0.148 0.000 1.011 56 Y CA -0.866 57.293 58.100 0.099 0.000 1.093 56 Y CB 1.946 40.455 38.460 0.083 0.000 1.201 56 Y HN 0.360 nan 8.280 nan 0.000 0.455 57 L N 5.150 126.538 121.223 0.275 0.000 2.290 57 L HA 0.568 4.947 4.340 0.066 0.000 0.284 57 L C -1.056 176.024 176.870 0.349 0.000 1.078 57 L CA -0.030 54.983 54.840 0.287 0.000 0.815 57 L CB -0.088 42.115 42.059 0.240 0.000 1.162 57 L HN 0.495 nan 8.230 nan 0.000 0.435 58 I N 6.354 127.144 120.570 0.366 0.000 2.509 58 I HA 0.512 4.721 4.170 0.066 0.000 0.293 58 I C -1.091 175.207 176.117 0.301 0.000 1.020 58 I CA -0.764 60.676 61.300 0.233 0.000 1.088 58 I CB 1.678 39.785 38.000 0.177 0.000 1.267 58 I HN 0.715 nan 8.210 nan 0.000 0.430 59 Y N 2.967 123.365 120.300 0.164 0.000 2.656 59 Y HA 0.810 5.398 4.550 0.065 0.000 0.334 59 Y C -0.900 175.043 175.900 0.071 0.000 1.179 59 Y CA -1.164 56.978 58.100 0.070 0.000 1.050 59 Y CB 1.603 40.157 38.460 0.156 0.000 1.308 59 Y HN 0.492 nan 8.280 nan 0.000 0.456 60 S N 1.069 116.759 115.700 -0.017 0.000 2.558 60 S HA 0.435 4.945 4.470 0.066 0.000 0.277 60 S C -2.269 172.220 174.600 -0.185 0.000 1.143 60 S CA -0.641 57.540 58.200 -0.032 0.000 0.865 60 S CB 1.886 65.025 63.200 -0.102 0.000 1.102 60 S HN 1.070 nan 8.310 nan 0.000 0.454 61 Q N 2.596 122.169 119.800 -0.378 0.000 2.372 61 Q HA 0.752 5.131 4.340 0.066 0.000 0.273 61 Q C -1.445 174.327 176.000 -0.380 0.000 1.078 61 Q CA -0.835 54.728 55.803 -0.400 0.000 0.806 61 Q CB 1.995 30.285 28.738 -0.747 0.000 1.332 61 Q HN 0.825 nan 8.270 nan 0.000 0.435 62 V N 0.956 120.643 119.914 -0.377 0.000 2.914 62 V HA 0.790 4.949 4.120 0.066 0.000 0.314 62 V C -1.487 174.393 176.094 -0.356 0.000 1.084 62 V CA -1.026 60.971 62.300 -0.505 0.000 0.963 62 V CB 1.832 33.099 31.823 -0.926 0.000 1.025 62 V HN 0.745 nan 8.190 nan 0.000 0.432 63 L N 3.153 124.168 121.223 -0.347 0.000 2.381 63 L HA 0.810 5.189 4.340 0.066 0.000 0.274 63 L C -1.307 175.423 176.870 -0.234 0.000 0.988 63 L CA -0.216 54.546 54.840 -0.131 0.000 0.824 63 L CB 1.419 43.498 42.059 0.034 0.000 1.263 63 L HN 0.673 nan 8.230 nan 0.000 0.410 64 F N 2.765 122.772 119.950 0.096 0.000 2.492 64 F HA 0.822 5.384 4.527 0.058 0.000 0.327 64 F C 0.391 176.107 175.800 -0.141 0.000 1.079 64 F CA -0.208 57.830 58.000 0.063 0.000 0.967 64 F CB 2.287 41.421 39.000 0.224 0.000 1.169 64 F HN 0.564 nan 8.300 nan 0.000 0.472 65 S N 0.622 116.105 115.700 -0.361 0.000 2.550 65 S HA 0.948 5.458 4.470 0.066 0.000 0.270 65 S C -0.915 172.799 174.600 -1.476 0.000 1.145 65 S CA -0.572 56.905 58.200 -1.205 0.000 0.852 65 S CB 1.841 64.319 63.200 -1.203 0.000 1.119 65 S HN 1.183 nan 8.310 nan 0.000 0.465 66 G N 0.190 107.691 108.800 -2.165 0.000 2.677 66 G HA2 0.549 4.548 3.960 0.066 0.000 0.291 66 G HA3 0.549 4.548 3.960 0.066 0.000 0.291 66 G C -2.102 172.247 174.900 -0.919 0.000 1.435 66 G CA -0.675 43.690 45.100 -1.225 0.000 0.826 66 G HN 0.803 nan 8.290 nan 0.000 0.491 67 Q N 0.261 119.874 119.800 -0.312 0.000 2.340 67 Q HA 0.520 4.899 4.340 0.066 0.000 0.259 67 Q C 0.622 176.649 176.000 0.045 0.000 0.964 67 Q CA 0.648 56.365 55.803 -0.143 0.000 0.900 67 Q CB 1.023 29.708 28.738 -0.089 0.000 1.228 67 Q HN 1.798 nan 8.270 nan 0.000 0.449 68 G N 1.528 110.405 108.800 0.129 0.000 2.855 68 G HA2 -0.255 3.744 3.960 0.066 0.000 0.352 68 G HA3 -0.255 3.744 3.960 0.066 0.000 0.352 68 G C -0.725 174.348 174.900 0.288 0.000 1.415 68 G CA -0.590 44.620 45.100 0.182 0.000 0.871 68 G HN 0.737 nan 8.290 nan 0.000 0.543 69 c N 2.028 120.722 118.600 0.156 0.000 2.303 69 c HA 0.634 5.243 4.570 0.066 0.000 0.326 69 c C -1.095 173.034 174.090 0.065 0.000 1.285 69 c CA -0.769 55.603 56.329 0.072 0.000 1.675 69 c CB 0.640 43.131 42.510 -0.031 0.000 2.289 69 c HN 0.771 nan 8.230 nan 0.000 0.512 70 P HA 0.044 nan 4.420 nan 0.000 0.267 70 P C 0.754 178.078 177.300 0.039 0.000 1.201 70 P CA 0.293 63.440 63.100 0.080 0.000 0.775 70 P CB 0.631 32.398 31.700 0.111 0.000 0.854 71 S N 0.204 115.928 115.700 0.041 0.000 2.447 71 S HA -0.038 4.471 4.470 0.066 0.000 0.233 71 S C 0.599 175.217 174.600 0.030 0.000 1.006 71 S CA 1.024 59.242 58.200 0.029 0.000 0.957 71 S CB -0.337 62.878 63.200 0.026 0.000 0.773 71 S HN 0.587 nan 8.310 nan 0.000 0.507 72 T N 1.855 116.430 114.554 0.035 0.000 2.824 72 T HA 0.217 4.607 4.350 0.066 0.000 0.280 72 T C -0.560 174.167 174.700 0.045 0.000 0.995 72 T CA -0.525 61.601 62.100 0.043 0.000 1.009 72 T CB 1.058 69.948 68.868 0.037 0.000 0.955 72 T HN 0.320 nan 8.240 nan 0.000 0.452 73 H N 3.141 122.186 119.070 -0.042 0.000 3.046 73 H HA 0.289 4.883 4.556 0.064 0.000 0.303 73 H C -0.256 175.028 175.328 -0.074 0.000 1.002 73 H CA -0.026 55.979 56.048 -0.072 0.000 1.460 73 H CB 0.245 29.967 29.762 -0.067 0.000 1.493 73 H HN 0.430 nan 8.280 nan 0.000 0.559 74 V N 4.354 123.960 119.914 -0.514 0.000 2.581 74 V HA 0.530 4.689 4.120 0.066 0.000 0.303 74 V C -0.386 175.371 176.094 -0.562 0.000 1.041 74 V CA -1.040 61.019 62.300 -0.402 0.000 0.907 74 V CB 2.025 33.712 31.823 -0.227 0.000 0.994 74 V HN 0.567 nan 8.190 nan 0.000 0.442 75 L N 4.599 125.614 121.223 -0.346 0.000 2.341 75 L HA 0.561 4.940 4.340 0.066 0.000 0.278 75 L C -1.131 175.575 176.870 -0.272 0.000 1.005 75 L CA -0.756 53.907 54.840 -0.295 0.000 0.818 75 L CB 1.943 43.909 42.059 -0.155 0.000 1.259 75 L HN 0.438 nan 8.230 nan 0.000 0.418 76 L N 2.809 123.821 121.223 -0.352 0.000 2.282 76 L HA 0.585 4.964 4.340 0.066 0.000 0.288 76 L C 0.399 177.135 176.870 -0.224 0.000 1.033 76 L CA -0.195 54.339 54.840 -0.511 0.000 0.807 76 L CB 1.419 42.893 42.059 -0.976 0.000 1.209 76 L HN 0.648 nan 8.230 nan 0.000 0.423 77 T N -0.353 114.157 114.554 -0.073 0.000 2.908 77 T HA 0.634 5.024 4.350 0.066 0.000 0.290 77 T C -0.759 174.118 174.700 0.295 0.000 1.034 77 T CA -0.682 61.477 62.100 0.098 0.000 1.010 77 T CB 1.966 70.870 68.868 0.060 0.000 1.068 77 T HN 0.669 nan 8.240 nan 0.000 0.481 78 H N 0.723 119.874 119.070 0.134 0.000 2.877 78 H HA 0.554 5.149 4.556 0.065 0.000 0.347 78 H C -1.320 174.027 175.328 0.032 0.000 1.042 78 H CA -0.775 55.342 56.048 0.116 0.000 1.276 78 H CB 1.900 31.745 29.762 0.138 0.000 1.681 78 H HN 1.078 nan 8.280 nan 0.000 0.521 79 T N 3.402 117.926 114.554 -0.051 0.000 2.916 79 T HA 0.469 4.859 4.350 0.066 0.000 0.305 79 T C -0.771 173.768 174.700 -0.268 0.000 1.119 79 T CA -0.834 61.155 62.100 -0.185 0.000 1.008 79 T CB 1.562 70.387 68.868 -0.071 0.000 1.129 79 T HN 0.399 nan 8.240 nan 0.000 0.480 80 I N 3.269 123.659 120.570 -0.301 0.000 2.378 80 I HA 0.513 4.723 4.170 0.066 0.000 0.291 80 I C 0.356 176.333 176.117 -0.233 0.000 0.992 80 I CA -0.637 60.475 61.300 -0.313 0.000 1.154 80 I CB 1.885 39.689 38.000 -0.328 0.000 1.315 80 I HN 0.962 nan 8.210 nan 0.000 0.448 81 S N 6.650 122.238 115.700 -0.186 0.000 2.600 81 S HA 0.677 5.186 4.470 0.066 0.000 0.300 81 S C -0.636 173.881 174.600 -0.138 0.000 1.087 81 S CA -0.954 57.156 58.200 -0.150 0.000 0.965 81 S CB 2.520 65.662 63.200 -0.096 0.000 1.089 81 S HN 0.674 nan 8.310 nan 0.000 0.496 82 R N 1.051 121.469 120.500 -0.137 0.000 2.494 82 R HA 0.657 5.036 4.340 0.066 0.000 0.305 82 R C -1.598 174.658 176.300 -0.073 0.000 0.959 82 R CA -0.729 55.300 56.100 -0.119 0.000 0.864 82 R CB 0.839 31.046 30.300 -0.155 0.000 1.159 82 R HN 0.834 nan 8.270 nan 0.000 0.446 83 I N 4.132 124.672 120.570 -0.051 0.000 2.439 83 I HA 0.185 4.395 4.170 0.066 0.000 0.283 83 I C -0.148 175.961 176.117 -0.014 0.000 1.023 83 I CA -0.598 60.690 61.300 -0.020 0.000 1.100 83 I CB 1.980 39.976 38.000 -0.008 0.000 1.238 83 I HN 0.674 nan 8.210 nan 0.000 0.445 84 S N 1.837 117.540 115.700 0.005 0.000 2.687 84 S HA 0.269 4.778 4.470 0.066 0.000 0.283 84 S C 1.143 175.760 174.600 0.028 0.000 1.170 84 S CA -0.301 57.906 58.200 0.012 0.000 1.008 84 S CB 1.518 64.731 63.200 0.021 0.000 1.026 84 S HN 0.730 nan 8.310 nan 0.000 0.541 85 T N -2.539 112.026 114.554 0.017 0.000 3.072 85 T HA -0.055 4.334 4.350 0.066 0.000 0.266 85 T C 1.434 176.145 174.700 0.019 0.000 1.127 85 T CA 1.104 63.212 62.100 0.014 0.000 1.107 85 T CB -1.126 67.745 68.868 0.006 0.000 0.910 85 T HN 0.841 nan 8.240 nan 0.000 0.513 86 T N -1.558 113.020 114.554 0.039 0.000 3.107 86 T HA 0.161 4.550 4.350 0.066 0.000 0.249 86 T C 0.199 174.945 174.700 0.078 0.000 1.096 86 T CA -0.252 61.873 62.100 0.042 0.000 1.012 86 T CB -0.244 68.656 68.868 0.053 0.000 0.977 86 T HN 0.508 nan 8.240 nan 0.000 0.527 87 H N 0.452 119.518 119.070 -0.005 0.000 3.174 87 H HA 0.247 4.843 4.556 0.066 0.000 0.307 87 H C -0.634 174.689 175.328 -0.008 0.000 1.116 87 H CA -0.725 55.320 56.048 -0.005 0.000 1.489 87 H CB 0.762 30.521 29.762 -0.004 0.000 2.104 87 H HN 0.177 nan 8.280 nan 0.000 0.414 88 N N 2.326 121.107 118.700 0.136 0.000 2.571 88 N HA -0.073 4.706 4.740 0.066 0.000 0.189 88 N C 0.411 176.005 175.510 0.140 0.000 1.154 88 N CA 0.050 53.160 53.050 0.100 0.000 0.907 88 N CB 0.651 39.160 38.487 0.037 0.000 0.977 88 N HN 0.397 nan 8.380 nan 0.000 0.449 89 Q N 2.067 122.035 119.800 0.281 0.000 2.337 89 Q HA 0.219 4.598 4.340 0.066 0.000 0.255 89 Q C -2.549 173.453 176.000 0.004 0.000 0.997 89 Q CA -2.030 53.847 55.803 0.124 0.000 0.925 89 Q CB 0.856 29.646 28.738 0.087 0.000 1.212 89 Q HN -0.032 nan 8.270 nan 0.000 0.436 90 P HA -0.049 nan 4.420 nan 0.000 0.267 90 P C -1.379 175.887 177.300 -0.058 0.000 1.205 90 P CA -0.032 63.050 63.100 -0.030 0.000 0.765 90 P CB 0.836 32.524 31.700 -0.020 0.000 0.828 91 V N 4.328 124.197 119.914 -0.076 0.000 2.487 91 V HA 0.348 4.508 4.120 0.066 0.000 0.298 91 V C -0.626 175.410 176.094 -0.096 0.000 1.028 91 V CA -0.876 61.373 62.300 -0.084 0.000 0.860 91 V CB 1.286 33.054 31.823 -0.092 0.000 0.991 91 V HN 0.361 nan 8.190 nan 0.000 0.427 92 N N 5.948 124.600 118.700 -0.080 0.000 2.452 92 N HA 0.301 5.080 4.740 0.066 0.000 0.266 92 N C 0.695 176.142 175.510 -0.105 0.000 1.175 92 N CA 0.001 52.995 53.050 -0.093 0.000 0.945 92 N CB 1.450 39.902 38.487 -0.059 0.000 1.063 92 N HN 0.683 nan 8.380 nan 0.000 0.472 93 L N 1.438 122.543 121.223 -0.196 0.000 2.253 93 L HA 0.260 4.639 4.340 0.066 0.000 0.205 93 L C 0.208 177.039 176.870 -0.064 0.000 1.078 93 L CA 0.758 55.435 54.840 -0.272 0.000 0.805 93 L CB 0.086 41.616 42.059 -0.882 0.000 0.963 93 L HN 0.292 nan 8.230 nan 0.000 0.459 94 L N -1.035 120.126 121.223 -0.104 0.000 2.464 94 L HA 0.513 4.892 4.340 0.066 0.000 0.266 94 L C -0.732 176.085 176.870 -0.088 0.000 0.965 94 L CA -0.187 54.635 54.840 -0.030 0.000 0.833 94 L CB 2.218 44.258 42.059 -0.031 0.000 1.296 94 L HN -0.189 nan 8.230 nan 0.000 0.405 95 S N 1.643 117.319 115.700 -0.041 0.000 2.537 95 S HA 0.943 5.452 4.470 0.066 0.000 0.270 95 S C -1.646 172.958 174.600 0.007 0.000 1.142 95 S CA -0.067 58.108 58.200 -0.041 0.000 0.870 95 S CB 2.003 65.190 63.200 -0.021 0.000 1.112 95 S HN 0.877 nan 8.310 nan 0.000 0.466 96 A N 3.238 126.078 122.820 0.033 0.000 2.587 96 A HA 0.885 5.245 4.320 0.066 0.000 0.293 96 A C -1.623 176.012 177.584 0.085 0.000 1.087 96 A CA -0.635 51.443 52.037 0.070 0.000 0.692 96 A CB 1.113 20.174 19.000 0.102 0.000 1.291 96 A HN 0.788 nan 8.150 nan 0.000 0.407 97 I N 0.127 120.735 120.570 0.063 0.000 2.828 97 I HA 0.753 4.962 4.170 0.066 0.000 0.302 97 I C -0.342 175.786 176.117 0.017 0.000 1.101 97 I CA -0.841 60.478 61.300 0.032 0.000 1.031 97 I CB 2.531 40.537 38.000 0.010 0.000 1.231 97 I HN 0.726 nan 8.210 nan 0.000 0.427 98 R N 2.528 123.005 120.500 -0.038 0.000 2.626 98 R HA 0.525 4.905 4.340 0.066 0.000 0.274 98 R C -1.464 174.730 176.300 -0.177 0.000 1.031 98 R CA -0.570 55.491 56.100 -0.066 0.000 0.898 98 R CB 1.956 32.246 30.300 -0.017 0.000 1.222 98 R HN 0.679 nan 8.270 nan 0.000 0.455 99 S N 4.307 119.903 115.700 -0.174 0.000 2.532 99 S HA 0.368 4.878 4.470 0.066 0.000 0.318 99 S C -1.735 172.665 174.600 -0.334 0.000 1.083 99 S CA -1.083 56.956 58.200 -0.269 0.000 1.131 99 S CB 1.496 64.631 63.200 -0.108 0.000 0.973 99 S HN 0.662 nan 8.310 nan 0.000 0.468 100 P HA 0.054 nan 4.420 nan 0.000 0.221 100 P C -0.095 176.821 177.300 -0.640 0.000 1.150 100 P CA 0.326 62.964 63.100 -0.771 0.000 0.800 100 P CB -0.011 30.691 31.700 -1.664 0.000 0.787 101 c N -0.379 117.905 118.600 -0.526 0.000 2.561 101 c HA 0.354 4.964 4.570 0.066 0.000 0.319 101 c C 1.840 175.862 174.090 -0.114 0.000 1.198 101 c CA -0.416 55.723 56.329 -0.317 0.000 1.665 101 c CB 1.783 44.102 42.510 -0.318 0.000 2.258 101 c HN 0.238 nan 8.230 nan 0.000 0.493 102 Q N 0.274 120.035 119.800 -0.065 0.000 2.259 102 Q HA 0.128 4.507 4.340 0.066 0.000 0.201 102 Q C 0.955 176.958 176.000 0.005 0.000 0.938 102 Q CA 1.014 56.809 55.803 -0.014 0.000 0.872 102 Q CB 0.302 29.024 28.738 -0.026 0.000 0.971 102 Q HN 0.638 nan 8.270 nan 0.000 0.494 112 N N 3.090 121.831 118.700 0.067 0.000 2.455 112 N HA 0.471 5.250 4.740 0.066 0.000 0.280 112 N C -2.693 172.867 175.510 0.084 0.000 1.055 112 N CA -1.085 52.008 53.050 0.072 0.000 0.961 112 N CB 1.494 40.030 38.487 0.083 0.000 1.121 112 N HN 0.405 nan 8.380 nan 0.000 0.476 113 P HA 0.091 nan 4.420 nan 0.000 0.271 113 P C -0.308 177.004 177.300 0.021 0.000 1.216 113 P CA -0.215 62.832 63.100 -0.088 0.000 0.771 113 P CB 0.497 32.148 31.700 -0.083 0.000 0.864 114 W N 3.033 124.272 121.300 -0.102 0.000 2.647 114 W HA 0.588 5.266 4.660 0.029 0.000 0.353 114 W C -1.961 174.463 176.519 -0.159 0.000 1.080 114 W CA -1.076 56.242 57.345 -0.044 0.000 1.208 114 W CB 0.411 29.823 29.460 -0.080 0.000 1.396 114 W HN 0.286 nan 8.180 nan 0.000 0.573 115 Y N 0.697 121.192 120.300 0.325 0.000 2.457 115 Y HA 0.276 4.852 4.550 0.043 0.000 0.343 115 Y C -0.292 175.805 175.900 0.328 0.000 0.994 115 Y CA -0.857 57.376 58.100 0.221 0.000 1.031 115 Y CB 2.342 40.855 38.460 0.088 0.000 1.246 115 Y HN 0.284 nan 8.280 nan 0.000 0.449 116 E N 4.847 125.354 120.200 0.513 0.000 2.316 116 E HA 0.305 4.694 4.350 0.066 0.000 0.254 116 E C -3.025 173.797 176.600 0.370 0.000 0.902 116 E CA -1.944 54.696 56.400 0.400 0.000 0.801 116 E CB 2.483 32.400 29.700 0.362 0.000 1.270 116 E HN 0.248 nan 8.360 nan 0.000 0.414 117 P HA 0.518 nan 4.420 nan 0.000 0.290 117 P C -0.258 177.179 177.300 0.229 0.000 1.275 117 P CA -0.603 62.624 63.100 0.212 0.000 0.841 117 P CB 1.654 33.462 31.700 0.179 0.000 1.042 118 I N 2.662 123.360 120.570 0.213 0.000 2.499 118 I HA 0.338 4.548 4.170 0.066 0.000 0.288 118 I C -0.910 175.382 176.117 0.292 0.000 1.048 118 I CA -0.935 60.528 61.300 0.271 0.000 1.062 118 I CB 2.120 40.329 38.000 0.349 0.000 1.238 118 I HN 0.348 nan 8.210 nan 0.000 0.426 119 Y N 7.055 127.466 120.300 0.185 0.000 2.409 119 Y HA 0.697 5.285 4.550 0.064 0.000 0.343 119 Y C -1.603 174.395 175.900 0.162 0.000 0.973 119 Y CA -0.750 57.456 58.100 0.178 0.000 1.064 119 Y CB 1.359 39.914 38.460 0.158 0.000 1.207 119 Y HN 0.352 nan 8.280 nan 0.000 0.452 120 L N 4.639 125.648 121.223 -0.357 0.000 2.381 120 L HA 0.923 5.303 4.340 0.066 0.000 0.268 120 L C -0.350 176.431 176.870 -0.147 0.000 0.997 120 L CA -0.754 53.996 54.840 -0.150 0.000 0.818 120 L CB 2.170 44.077 42.059 -0.254 0.000 1.310 120 L HN 0.790 nan 8.230 nan 0.000 0.416 121 G N 0.258 109.145 108.800 0.145 0.000 2.716 121 G HA2 0.659 4.658 3.960 0.066 0.000 0.299 121 G HA3 0.659 4.658 3.960 0.066 0.000 0.299 121 G C -1.222 173.857 174.900 0.299 0.000 1.450 121 G CA 0.062 45.332 45.100 0.283 0.000 0.968 121 G HN 0.879 nan 8.290 nan 0.000 0.566 122 G N -1.135 107.875 108.800 0.349 0.000 2.506 122 G HA2 0.654 4.653 3.960 0.066 0.000 0.292 122 G HA3 0.654 4.653 3.960 0.066 0.000 0.292 122 G C -1.724 173.270 174.900 0.157 0.000 1.425 122 G CA -0.406 44.817 45.100 0.205 0.000 0.788 122 G HN 1.183 nan 8.290 nan 0.000 0.490 123 V N 0.427 120.223 119.914 -0.195 0.000 2.427 123 V HA 0.759 4.918 4.120 0.066 0.000 0.286 123 V C -0.922 174.905 176.094 -0.445 0.000 1.034 123 V CA -0.280 61.951 62.300 -0.115 0.000 0.893 123 V CB 0.700 32.476 31.823 -0.078 0.000 0.982 123 V HN 0.519 nan 8.190 nan 0.000 0.452 124 F N 1.977 121.992 119.950 0.107 0.000 2.578 124 F HA 0.504 5.070 4.527 0.064 0.000 0.311 124 F C -0.068 175.804 175.800 0.120 0.000 1.094 124 F CA -0.940 57.113 58.000 0.089 0.000 0.923 124 F CB 2.035 41.073 39.000 0.063 0.000 1.230 124 F HN 0.379 nan 8.300 nan 0.000 0.450 125 Q N 3.108 123.065 119.800 0.260 0.000 2.293 125 Q HA 0.566 4.945 4.340 0.066 0.000 0.263 125 Q C -1.751 174.366 176.000 0.195 0.000 1.002 125 Q CA 0.345 56.268 55.803 0.201 0.000 0.910 125 Q CB 0.515 29.329 28.738 0.127 0.000 1.185 125 Q HN 0.664 nan 8.270 nan 0.000 0.401 126 L N 2.869 124.217 121.223 0.207 0.000 2.323 126 L HA 0.620 5.000 4.340 0.066 0.000 0.265 126 L C -0.081 176.837 176.870 0.081 0.000 1.012 126 L CA -1.163 53.725 54.840 0.079 0.000 0.820 126 L CB 2.046 44.030 42.059 -0.125 0.000 1.334 126 L HN 0.582 nan 8.230 nan 0.000 0.427 127 E N 1.754 121.965 120.200 0.018 0.000 2.221 127 E HA 0.413 4.803 4.350 0.066 0.000 0.268 127 E C -2.502 174.099 176.600 0.003 0.000 0.933 127 E CA -2.115 54.302 56.400 0.029 0.000 0.809 127 E CB 1.511 31.226 29.700 0.025 0.000 1.190 127 E HN 0.240 nan 8.360 nan 0.000 0.406 128 P HA -0.028 nan 4.420 nan 0.000 0.265 128 P C 0.669 177.963 177.300 -0.009 0.000 1.193 128 P CA 0.863 63.969 63.100 0.010 0.000 0.765 128 P CB 0.475 32.189 31.700 0.023 0.000 0.823 129 G N 2.037 110.823 108.800 -0.024 0.000 2.199 129 G HA2 -0.193 3.806 3.960 0.066 0.000 0.254 129 G HA3 -0.193 3.806 3.960 0.066 0.000 0.254 129 G C -0.027 174.849 174.900 -0.040 0.000 0.982 129 G CA -0.116 44.969 45.100 -0.026 0.000 0.632 129 G HN 0.527 nan 8.290 nan 0.000 0.529 130 D N 0.714 121.077 120.400 -0.061 0.000 2.443 130 D HA 0.432 5.112 4.640 0.066 0.000 0.239 130 D C 0.960 177.206 176.300 -0.089 0.000 1.136 130 D CA 0.363 54.318 54.000 -0.075 0.000 0.879 130 D CB 0.446 41.182 40.800 -0.107 0.000 1.195 130 D HN 0.394 nan 8.370 nan 0.000 0.443 131 R N 1.869 122.331 120.500 -0.064 0.000 2.387 131 R HA 0.500 4.879 4.340 0.066 0.000 0.314 131 R C -0.571 175.701 176.300 -0.046 0.000 0.958 131 R CA -0.696 55.374 56.100 -0.050 0.000 0.846 131 R CB 1.216 31.504 30.300 -0.020 0.000 1.147 131 R HN 0.269 nan 8.270 nan 0.000 0.447 132 L N 1.419 122.625 121.223 -0.028 0.000 2.307 132 L HA 0.463 4.842 4.340 0.066 0.000 0.284 132 L C 0.009 176.969 176.870 0.150 0.000 1.023 132 L CA -0.539 54.321 54.840 0.032 0.000 0.810 132 L CB 1.984 44.072 42.059 0.047 0.000 1.231 132 L HN 0.496 nan 8.230 nan 0.000 0.423 133 S N 1.964 117.684 115.700 0.034 0.000 2.500 133 S HA 0.806 5.315 4.470 0.066 0.000 0.301 133 S C -0.638 173.786 174.600 -0.293 0.000 1.092 133 S CA -0.481 57.708 58.200 -0.018 0.000 1.030 133 S CB 1.647 64.851 63.200 0.008 0.000 1.031 133 S HN 0.655 nan 8.310 nan 0.000 0.483 134 A N 4.388 126.919 122.820 -0.481 0.000 2.328 134 A HA 0.678 5.038 4.320 0.066 0.000 0.318 134 A C -0.436 177.182 177.584 0.056 0.000 1.347 134 A CA -0.573 51.139 52.037 -0.542 0.000 0.842 134 A CB 0.410 18.562 19.000 -1.413 0.000 1.148 134 A HN 0.818 nan 8.150 nan 0.000 0.499 135 E N 1.307 121.550 120.200 0.071 0.000 2.299 135 E HA 0.706 5.096 4.350 0.066 0.000 0.265 135 E C -0.668 176.049 176.600 0.194 0.000 0.911 135 E CA -0.721 55.750 56.400 0.118 0.000 0.789 135 E CB 2.608 32.344 29.700 0.059 0.000 1.246 135 E HN 0.752 nan 8.360 nan 0.000 0.427 136 I N -0.943 119.711 120.570 0.141 0.000 2.892 136 I HA 0.433 4.643 4.170 0.066 0.000 0.306 136 I C 0.506 176.719 176.117 0.160 0.000 1.078 136 I CA -0.963 60.465 61.300 0.215 0.000 1.032 136 I CB 1.766 39.917 38.000 0.252 0.000 1.229 136 I HN 0.426 nan 8.210 nan 0.000 0.435 137 N N 2.089 120.887 118.700 0.164 0.000 2.405 137 N HA 0.018 4.797 4.740 0.066 0.000 0.175 137 N C 0.204 175.766 175.510 0.087 0.000 1.051 137 N CA 0.348 53.450 53.050 0.086 0.000 0.899 137 N CB 0.192 38.703 38.487 0.041 0.000 1.000 137 N HN 0.551 nan 8.380 nan 0.000 0.451 138 R N 1.390 121.987 120.500 0.163 0.000 2.587 138 R HA 0.315 4.694 4.340 0.066 0.000 0.283 138 R C -1.925 174.527 176.300 0.253 0.000 1.472 138 R CA -1.674 54.526 56.100 0.167 0.000 1.578 138 R CB 1.170 31.589 30.300 0.198 0.000 1.130 138 R HN 0.204 nan 8.270 nan 0.000 0.602 139 P HA -0.125 nan 4.420 nan 0.000 0.226 139 P C 0.374 177.687 177.300 0.021 0.000 1.153 139 P CA 0.906 64.054 63.100 0.080 0.000 0.777 139 P CB 0.353 32.066 31.700 0.021 0.000 0.794 140 D N -1.460 118.905 120.400 -0.059 0.000 2.371 140 D HA -0.172 4.508 4.640 0.066 0.000 0.221 140 D C 1.257 177.425 176.300 -0.219 0.000 0.986 140 D CA 0.677 54.562 54.000 -0.192 0.000 0.899 140 D CB -0.859 39.753 40.800 -0.313 0.000 0.902 140 D HN 0.323 nan 8.370 nan 0.000 0.530 141 Y N -0.015 120.335 120.300 0.083 0.000 2.445 141 Y HA 0.265 4.860 4.550 0.076 0.000 0.247 141 Y C 1.287 177.260 175.900 0.122 0.000 1.129 141 Y CA -0.821 57.347 58.100 0.113 0.000 1.251 141 Y CB 1.052 39.681 38.460 0.281 0.000 1.176 141 Y HN -0.141 nan 8.280 nan 0.000 0.522 142 L N 2.120 123.462 121.223 0.198 0.000 2.525 142 L HA -0.043 4.336 4.340 0.066 0.000 0.278 142 L C -0.417 176.315 176.870 -0.230 0.000 1.218 142 L CA 0.919 55.718 54.840 -0.068 0.000 0.878 142 L CB 0.439 42.460 42.059 -0.064 0.000 1.127 142 L HN 0.156 nan 8.230 nan 0.000 0.492 143 D N 4.902 125.165 120.400 -0.228 0.000 2.469 143 D HA 0.202 4.881 4.640 0.066 0.000 0.251 143 D C -0.585 175.639 176.300 -0.126 0.000 1.173 143 D CA -0.379 53.465 54.000 -0.260 0.000 0.882 143 D CB 0.830 41.558 40.800 -0.120 0.000 1.129 143 D HN 0.308 nan 8.370 nan 0.000 0.549 144 F N 1.598 121.529 119.950 -0.032 0.000 2.841 144 F HA 0.521 5.088 4.527 0.068 0.000 0.358 144 F C 1.276 177.084 175.800 0.013 0.000 1.261 144 F CA -0.903 57.093 58.000 -0.007 0.000 1.233 144 F CB -0.228 38.753 39.000 -0.031 0.000 1.008 144 F HN 0.251 nan 8.300 nan 0.000 0.507 145 A N -0.714 122.115 122.820 0.015 0.000 2.070 145 A HA 0.015 4.375 4.320 0.066 0.000 0.220 145 A C 0.755 178.396 177.584 0.096 0.000 1.159 145 A CA 1.380 53.437 52.037 0.032 0.000 0.656 145 A CB -0.296 18.695 19.000 -0.015 0.000 0.800 145 A HN 0.450 nan 8.150 nan 0.000 0.453 146 E N -1.277 118.994 120.200 0.118 0.000 2.343 146 E HA 0.552 4.941 4.350 0.066 0.000 0.270 146 E C -0.680 176.005 176.600 0.140 0.000 0.895 146 E CA -0.438 56.027 56.400 0.108 0.000 0.767 146 E CB 1.771 31.517 29.700 0.077 0.000 1.248 146 E HN 0.105 nan 8.360 nan 0.000 0.440 147 S N 0.546 116.319 115.700 0.122 0.000 2.568 147 S HA 0.413 4.923 4.470 0.066 0.000 0.282 147 S C 0.989 175.687 174.600 0.162 0.000 1.338 147 S CA 0.721 59.003 58.200 0.138 0.000 1.045 147 S CB 0.636 63.898 63.200 0.104 0.000 0.873 147 S HN 0.879 nan 8.310 nan 0.000 0.516 148 G N 1.527 110.457 108.800 0.217 0.000 2.179 148 G HA2 -0.278 3.722 3.960 0.066 0.000 0.260 148 G HA3 -0.278 3.722 3.960 0.066 0.000 0.260 148 G C 0.551 175.697 174.900 0.409 0.000 0.977 148 G CA 0.561 45.831 45.100 0.284 0.000 0.641 148 G HN 0.691 nan 8.290 nan 0.000 0.533 149 Q N -0.985 119.007 119.800 0.319 0.000 2.354 149 Q HA 0.359 4.738 4.340 0.066 0.000 0.203 149 Q C 0.445 176.552 176.000 0.179 0.000 0.933 149 Q CA 1.147 57.101 55.803 0.251 0.000 0.901 149 Q CB 0.969 29.814 28.738 0.178 0.000 1.007 149 Q HN 0.485 nan 8.270 nan 0.000 0.495 150 V N 1.257 121.319 119.914 0.247 0.000 2.569 150 V HA 0.387 4.547 4.120 0.066 0.000 0.301 150 V C -1.250 175.083 176.094 0.399 0.000 1.044 150 V CA -1.024 61.360 62.300 0.139 0.000 0.874 150 V CB 0.822 32.693 31.823 0.080 0.000 1.002 150 V HN 0.213 nan 8.190 nan 0.000 0.424 151 Y N 3.392 123.927 120.300 0.393 0.000 2.670 151 Y HA 0.895 5.484 4.550 0.065 0.000 0.334 151 Y C -1.694 174.208 175.900 0.003 0.000 1.185 151 Y CA -1.965 56.288 58.100 0.254 0.000 1.053 151 Y CB 1.761 40.303 38.460 0.137 0.000 1.298 151 Y HN 0.483 nan 8.280 nan 0.000 0.459 152 F N 0.916 120.570 119.950 -0.493 0.000 2.605 152 F HA 0.853 5.419 4.527 0.066 0.000 0.320 152 F C -0.862 174.439 175.800 -0.832 0.000 1.159 152 F CA -1.007 56.483 58.000 -0.850 0.000 0.999 152 F CB 1.844 39.789 39.000 -1.759 0.000 1.258 152 F HN 1.016 nan 8.300 nan 0.000 0.464 153 G N 5.154 113.314 108.800 -1.066 0.000 2.684 153 G HA2 0.740 4.739 3.960 0.066 0.000 0.290 153 G HA3 0.740 4.739 3.960 0.066 0.000 0.290 153 G C -1.892 172.450 174.900 -0.930 0.000 1.425 153 G CA -0.633 43.795 45.100 -1.120 0.000 0.822 153 G HN 1.108 nan 8.290 nan 0.000 0.482 154 I N -2.195 118.131 120.570 -0.407 0.000 2.918 154 I HA 0.882 5.091 4.170 0.066 0.000 0.301 154 I C -2.029 174.157 176.117 0.115 0.000 1.312 154 I CA -1.366 59.886 61.300 -0.080 0.000 1.007 154 I CB 2.559 40.493 38.000 -0.109 0.000 1.281 154 I HN 0.623 nan 8.210 nan 0.000 0.440 155 I N 3.586 124.290 120.570 0.222 0.000 2.649 155 I HA 0.748 4.957 4.170 0.066 0.000 0.289 155 I C -0.611 175.494 176.117 -0.020 0.000 1.222 155 I CA -0.372 61.005 61.300 0.129 0.000 1.046 155 I CB 1.911 39.981 38.000 0.117 0.000 1.272 155 I HN 0.883 nan 8.210 nan 0.000 0.425 156 A N 7.775 130.428 122.820 -0.278 0.000 2.409 156 A HA 0.626 4.985 4.320 0.066 0.000 0.267 156 A C -0.344 177.050 177.584 -0.317 0.000 1.127 156 A CA -0.177 51.419 52.037 -0.736 0.000 0.795 156 A CB -0.047 18.478 19.000 -0.792 0.000 1.061 156 A HN 0.783 nan 8.150 nan 0.000 0.502 157 L N 0.000 121.070 121.223 -0.255 0.000 2.949 157 L HA 0.000 4.379 4.340 0.066 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 157 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502