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 1nsk_1_T DATA FIRST_RESID 1 DATA SEQUENCE MANLERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVAMKF LRASEEHLKQ DATA SEQUENCE HYIDLKDRPF FPGLVKYMNS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVKSAEKEI SLWFKPEELV DYKSCAHDWV DATA SEQUENCE Y 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 nan 176.300 nan 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.123 122.701 122.820 0.007 0.000 0.000 2 A HA 0.586 4.906 4.320 -0.000 0.000 0.000 2 A C -0.086 177.491 177.584 -0.012 0.000 0.000 2 A CA 1.415 53.452 52.037 -0.000 0.000 0.000 2 A CB -0.260 18.744 19.000 0.007 0.000 0.000 2 A HN 2.761 nan 8.150 nan 0.000 0.000 3 N N -1.390 117.300 118.700 -0.016 0.000 3.521 3 N HA 0.436 5.176 4.740 -0.000 0.000 0.228 3 N C -0.220 175.272 175.510 -0.031 0.000 1.328 3 N CA -0.432 52.600 53.050 -0.031 0.000 0.907 3 N CB 0.024 38.502 38.487 -0.015 0.000 1.487 3 N HN 0.095 nan 8.380 nan 0.000 0.503 4 L N 0.642 121.833 121.223 -0.053 0.000 2.362 4 L HA 0.383 4.723 4.340 -0.000 0.000 0.200 4 L C 0.834 177.720 176.870 0.027 0.000 1.229 4 L CA 0.611 55.434 54.840 -0.028 0.000 2.770 4 L CB -0.328 41.701 42.059 -0.051 0.000 2.643 4 L HN 0.757 nan 8.230 nan 0.000 1.032 5 E N -1.974 118.248 120.200 0.037 0.000 1.018 5 E HA 0.292 4.642 4.350 -0.000 0.000 0.173 5 E C -1.383 175.240 176.600 0.038 0.000 2.316 5 E CA -0.749 55.674 56.400 0.038 0.000 1.355 5 E CB 1.216 30.945 29.700 0.047 0.000 0.989 5 E HN 0.306 nan 8.360 nan 0.000 0.803 6 R N -0.071 120.448 120.500 0.032 0.000 3.197 6 R HA 0.395 4.735 4.340 -0.000 0.000 0.261 6 R C -2.049 174.270 176.300 0.031 0.000 1.015 6 R CA 0.007 56.123 56.100 0.027 0.000 0.949 6 R CB 1.903 32.213 30.300 0.017 0.000 1.256 6 R HN 0.457 nan 8.270 nan 0.000 0.514 7 T N 1.820 116.397 114.554 0.039 0.000 2.843 7 T HA 0.552 4.902 4.350 -0.000 0.000 0.302 7 T C -1.917 172.853 174.700 0.116 0.000 1.232 7 T CA -0.469 61.670 62.100 0.066 0.000 1.009 7 T CB 0.894 69.767 68.868 0.009 0.000 1.254 7 T HN 0.314 nan 8.240 nan 0.000 0.504 8 F N 4.712 124.660 119.950 -0.003 0.000 2.385 8 F HA 0.699 5.226 4.527 0.000 0.000 0.360 8 F C -1.023 174.749 175.800 -0.046 0.000 1.122 8 F CA -1.112 56.897 58.000 0.015 0.000 1.090 8 F CB 0.472 39.524 39.000 0.086 0.000 1.150 8 F HN 0.292 nan 8.300 nan 0.000 0.472 9 I N 6.087 126.257 120.570 -0.667 0.000 2.406 9 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 9 I C -0.405 175.218 176.117 -0.824 0.000 0.999 9 I CA -0.771 60.165 61.300 -0.607 0.000 1.124 9 I CB 1.065 38.795 38.000 -0.449 0.000 1.289 9 I HN 0.728 nan 8.210 nan 0.000 0.441 10 A N 7.755 130.197 122.820 -0.629 0.000 2.343 10 A HA 0.754 5.074 4.320 -0.000 0.000 0.308 10 A C -0.518 176.957 177.584 -0.182 0.000 1.092 10 A CA -0.523 51.219 52.037 -0.491 0.000 0.751 10 A CB 0.934 19.614 19.000 -0.534 0.000 1.203 10 A HN 0.626 nan 8.150 nan 0.000 0.452 11 I N 3.125 123.630 120.570 -0.108 0.000 2.301 11 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 11 I C 0.456 176.588 176.117 0.024 0.000 1.046 11 I CA -0.256 61.037 61.300 -0.013 0.000 1.282 11 I CB 0.950 38.963 38.000 0.023 0.000 1.409 11 I HN 0.661 nan 8.210 nan 0.000 0.484 12 K N 7.193 127.618 120.400 0.042 0.000 2.286 12 K HA 0.084 4.404 4.320 -0.000 0.000 0.256 12 K C -1.505 175.152 176.600 0.095 0.000 0.999 12 K CA -1.058 55.272 56.287 0.071 0.000 0.908 12 K CB 0.240 32.784 32.500 0.074 0.000 0.981 12 K HN 0.235 nan 8.250 nan 0.000 0.500 13 P HA -0.276 nan 4.420 nan 0.000 0.217 13 P C 0.601 177.965 177.300 0.106 0.000 1.158 13 P CA 1.678 64.844 63.100 0.110 0.000 0.887 13 P CB 0.052 31.828 31.700 0.126 0.000 0.792 14 D N -1.211 119.265 120.400 0.127 0.000 2.144 14 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 14 D C 2.200 178.546 176.300 0.077 0.000 0.978 14 D CA 1.735 55.797 54.000 0.105 0.000 0.833 14 D CB -1.542 39.339 40.800 0.135 0.000 0.961 14 D HN 0.177 nan 8.370 nan 0.000 0.470 15 G N 0.854 109.698 108.800 0.074 0.000 2.408 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 15 G C 1.903 176.825 174.900 0.037 0.000 1.150 15 G CA 1.060 46.186 45.100 0.043 0.000 0.776 15 G HN 0.300 nan 8.290 nan 0.000 0.542 16 V N 0.309 120.270 119.914 0.077 0.000 2.270 16 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 16 V C 2.955 179.095 176.094 0.078 0.000 1.043 16 V CA 1.725 64.090 62.300 0.107 0.000 1.014 16 V CB -0.436 31.512 31.823 0.209 0.000 0.645 16 V HN 0.272 nan 8.190 nan 0.000 0.447 17 Q N 0.223 120.069 119.800 0.076 0.000 2.135 17 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 17 Q C 2.196 178.216 176.000 0.033 0.000 0.981 17 Q CA 1.492 57.328 55.803 0.056 0.000 0.856 17 Q CB -0.297 28.471 28.738 0.051 0.000 0.902 17 Q HN 0.594 nan 8.270 nan 0.000 0.425 18 R N -0.344 120.172 120.500 0.026 0.000 2.335 18 R HA 0.140 4.479 4.340 -0.000 0.000 0.223 18 R C 0.610 176.896 176.300 -0.023 0.000 0.940 18 R CA 0.420 56.525 56.100 0.008 0.000 1.086 18 R CB 0.059 30.370 30.300 0.018 0.000 1.073 18 R HN 0.250 nan 8.270 nan 0.000 0.504 19 G N 1.673 110.460 108.800 -0.021 0.000 2.372 19 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.297 19 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.297 19 G C 0.202 175.040 174.900 -0.103 0.000 1.005 19 G CA -0.021 45.051 45.100 -0.046 0.000 1.173 19 G HN 0.369 nan 8.290 nan 0.000 0.511 20 L N -0.257 120.889 121.223 -0.128 0.000 3.069 20 L HA 0.160 4.499 4.340 -0.000 0.000 0.271 20 L C 2.264 179.042 176.870 -0.153 0.000 1.201 20 L CA -0.381 54.312 54.840 -0.245 0.000 1.015 20 L CB 0.538 42.380 42.059 -0.362 0.000 1.371 20 L HN 0.252 nan 8.230 nan 0.000 0.574 21 V N 0.628 120.497 119.914 -0.074 0.000 2.261 21 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 21 V C 2.587 178.672 176.094 -0.014 0.000 1.047 21 V CA 2.425 64.709 62.300 -0.026 0.000 1.015 21 V CB -0.917 30.895 31.823 -0.018 0.000 0.642 21 V HN 0.596 nan 8.190 nan 0.000 0.446 22 G N -0.773 108.009 108.800 -0.030 0.000 2.418 22 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 22 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 22 G C 1.538 176.439 174.900 0.001 0.000 1.158 22 G CA 0.688 45.785 45.100 -0.005 0.000 0.771 22 G HN 0.434 nan 8.290 nan 0.000 0.545 23 E N 0.531 120.697 120.200 -0.056 0.000 2.051 23 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 23 E C 2.666 179.279 176.600 0.022 0.000 0.991 23 E CA 0.622 56.991 56.400 -0.051 0.000 0.799 23 E CB -0.309 29.252 29.700 -0.231 0.000 0.748 23 E HN 0.526 nan 8.360 nan 0.000 0.449 24 I N 0.667 121.243 120.570 0.011 0.000 2.179 24 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 24 I C 2.481 178.723 176.117 0.208 0.000 1.088 24 I CA 0.964 62.337 61.300 0.122 0.000 1.357 24 I CB -0.307 37.742 38.000 0.082 0.000 1.051 24 I HN 0.058 nan 8.210 nan 0.000 0.409 25 I N 0.645 121.313 120.570 0.162 0.000 2.142 25 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 25 I C 2.668 178.907 176.117 0.203 0.000 1.078 25 I CA 1.455 62.900 61.300 0.241 0.000 1.343 25 I CB -0.483 37.667 38.000 0.251 0.000 1.046 25 I HN 0.208 nan 8.210 nan 0.000 0.405 26 K N 1.270 121.753 120.400 0.138 0.000 2.059 26 K HA -0.252 4.067 4.320 -0.000 0.000 0.212 26 K C 2.329 178.962 176.600 0.056 0.000 1.050 26 K CA 1.755 58.100 56.287 0.096 0.000 0.927 26 K CB -0.097 32.441 32.500 0.063 0.000 0.714 26 K HN 0.221 nan 8.250 nan 0.000 0.447 27 R N -0.691 119.834 120.500 0.042 0.000 2.091 27 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 27 R C 2.347 178.524 176.300 -0.204 0.000 1.136 27 R CA 1.869 57.929 56.100 -0.067 0.000 0.959 27 R CB -0.415 29.842 30.300 -0.071 0.000 0.856 27 R HN 0.227 nan 8.270 nan 0.000 0.437 28 F N 1.136 120.911 119.950 -0.292 0.000 2.234 28 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 28 F C 2.317 177.920 175.800 -0.327 0.000 1.087 28 F CA 1.162 58.856 58.000 -0.509 0.000 1.340 28 F CB -0.152 37.954 39.000 -1.490 0.000 1.031 28 F HN 0.047 nan 8.300 nan 0.000 0.500 29 E N 0.148 120.350 120.200 0.003 0.000 2.028 29 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 29 E C 2.192 178.820 176.600 0.046 0.000 0.988 29 E CA 1.419 57.912 56.400 0.156 0.000 0.799 29 E CB -0.433 29.395 29.700 0.213 0.000 0.755 29 E HN 0.579 nan 8.360 nan 0.000 0.447 30 Q N 1.079 120.870 119.800 -0.015 0.000 2.364 30 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 30 Q C 1.820 177.740 176.000 -0.134 0.000 0.977 30 Q CA 1.277 57.045 55.803 -0.058 0.000 0.885 30 Q CB -0.103 28.602 28.738 -0.055 0.000 0.941 30 Q HN -0.066 nan 8.270 nan 0.000 0.464 31 K N 0.655 120.931 120.400 -0.206 0.000 2.228 31 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 31 K C 1.091 177.419 176.600 -0.454 0.000 1.051 31 K CA 1.455 57.522 56.287 -0.366 0.000 0.960 31 K CB -0.036 32.161 32.500 -0.506 0.000 0.743 31 K HN 0.430 nan 8.250 nan 0.000 0.458 32 G N -1.329 107.291 108.800 -0.301 0.000 2.192 32 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.193 32 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.193 32 G C -0.207 174.639 174.900 -0.090 0.000 0.999 32 G CA -0.204 44.758 45.100 -0.230 0.000 0.659 32 G HN 0.107 nan 8.290 nan 0.000 0.503 33 F N 1.677 121.711 119.950 0.140 0.000 2.410 33 F HA 0.664 5.191 4.527 -0.000 0.000 0.334 33 F C 1.333 177.452 175.800 0.532 0.000 1.134 33 F CA -0.610 57.580 58.000 0.317 0.000 1.227 33 F CB 0.729 39.918 39.000 0.314 0.000 1.194 33 F HN 0.301 nan 8.300 nan 0.000 0.571 34 R N 2.056 123.001 120.500 0.741 0.000 2.562 34 R HA 0.576 4.916 4.340 -0.000 0.000 0.298 34 R C -1.339 175.047 176.300 0.144 0.000 0.961 34 R CA -0.855 55.517 56.100 0.453 0.000 0.881 34 R CB 1.321 31.699 30.300 0.130 0.000 1.159 34 R HN 0.669 nan 8.270 nan 0.000 0.450 35 L N 4.519 125.576 121.223 -0.277 0.000 2.456 35 L HA 0.052 4.392 4.340 -0.000 0.000 0.277 35 L C 0.586 177.264 176.870 -0.319 0.000 1.124 35 L CA -0.120 54.174 54.840 -0.910 0.000 0.880 35 L CB 1.189 42.791 42.059 -0.761 0.000 1.192 35 L HN 0.749 nan 8.230 nan 0.000 0.463 36 V N 4.803 124.482 119.914 -0.391 0.000 2.500 36 V HA 0.183 4.303 4.120 -0.000 0.000 0.243 36 V C 0.765 176.721 176.094 -0.231 0.000 1.039 36 V CA 1.118 63.297 62.300 -0.202 0.000 1.053 36 V CB 0.065 31.758 31.823 -0.216 0.000 0.695 36 V HN 0.831 nan 8.190 nan 0.000 0.463 37 A N -0.107 122.465 122.820 -0.413 0.000 2.574 37 A HA 0.830 5.150 4.320 -0.000 0.000 0.297 37 A C -1.099 176.303 177.584 -0.303 0.000 1.062 37 A CA -0.366 51.445 52.037 -0.377 0.000 0.686 37 A CB 1.998 20.624 19.000 -0.624 0.000 1.285 37 A HN 0.182 nan 8.150 nan 0.000 0.403 38 M N 2.248 121.853 119.600 0.009 0.000 2.322 38 M HA 0.576 5.056 4.480 -0.000 0.000 0.285 38 M C -1.798 174.661 176.300 0.265 0.000 1.119 38 M CA -0.305 55.087 55.300 0.152 0.000 0.953 38 M CB 1.895 34.494 32.600 -0.001 0.000 1.701 38 M HN 0.843 nan 8.290 nan 0.000 0.479 39 K N 2.734 123.328 120.400 0.323 0.000 2.508 39 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 39 K C -2.118 174.645 176.600 0.272 0.000 0.949 39 K CA -0.815 55.620 56.287 0.248 0.000 0.834 39 K CB 2.281 34.896 32.500 0.192 0.000 1.365 39 K HN 0.471 nan 8.250 nan 0.000 0.437 40 F N 3.879 123.870 119.950 0.068 0.000 2.444 40 F HA 0.656 5.183 4.527 0.000 0.000 0.342 40 F C -1.148 174.685 175.800 0.055 0.000 1.121 40 F CA -0.828 57.207 58.000 0.059 0.000 0.997 40 F CB 1.094 40.119 39.000 0.042 0.000 1.130 40 F HN 0.673 nan 8.300 nan 0.000 0.454 41 L N 3.339 124.379 121.223 -0.305 0.000 2.775 41 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 41 L C -1.687 175.020 176.870 -0.270 0.000 1.017 41 L CA -1.254 53.439 54.840 -0.245 0.000 0.891 41 L CB 2.068 44.078 42.059 -0.081 0.000 1.482 41 L HN 0.606 nan 8.230 nan 0.000 0.410 42 R N 1.847 122.231 120.500 -0.193 0.000 2.233 42 R HA 0.730 5.070 4.340 -0.000 0.000 0.334 42 R C -0.407 175.850 176.300 -0.072 0.000 1.037 42 R CA -0.131 55.893 56.100 -0.126 0.000 0.920 42 R CB 1.295 31.527 30.300 -0.114 0.000 1.137 42 R HN 0.918 nan 8.270 nan 0.000 0.492 43 A N 3.636 126.456 122.820 0.001 0.000 2.491 43 A HA 0.149 4.469 4.320 -0.000 0.000 0.261 43 A C 0.403 177.974 177.584 -0.021 0.000 1.101 43 A CA -0.089 51.936 52.037 -0.020 0.000 0.772 43 A CB 0.184 19.245 19.000 0.102 0.000 1.043 43 A HN 0.903 nan 8.150 nan 0.000 0.501 44 S N 2.230 117.891 115.700 -0.064 0.000 2.576 44 S HA 0.068 4.538 4.470 -0.000 0.000 0.272 44 S C 0.714 175.313 174.600 -0.001 0.000 1.352 44 S CA 0.295 58.473 58.200 -0.036 0.000 1.021 44 S CB 0.505 63.672 63.200 -0.056 0.000 0.887 44 S HN 0.719 nan 8.310 nan 0.000 0.542 45 E N 0.638 120.838 120.200 -0.000 0.000 2.153 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 45 E C 1.916 178.528 176.600 0.019 0.000 0.988 45 E CA 1.318 57.721 56.400 0.005 0.000 0.811 45 E CB -0.091 29.605 29.700 -0.008 0.000 0.746 45 E HN 0.896 nan 8.360 nan 0.000 0.466 46 E N 0.610 120.819 120.200 0.016 0.000 2.017 46 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 46 E C 2.185 178.799 176.600 0.022 0.000 0.997 46 E CA 1.005 57.419 56.400 0.025 0.000 0.804 46 E CB -0.138 29.567 29.700 0.008 0.000 0.757 46 E HN 0.349 nan 8.360 nan 0.000 0.448 47 H N 0.388 119.379 119.070 -0.132 0.000 2.390 47 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 47 H C 2.255 177.459 175.328 -0.206 0.000 1.106 47 H CA 1.611 57.513 56.048 -0.243 0.000 1.297 47 H CB 0.042 29.564 29.762 -0.401 0.000 1.375 47 H HN 0.215 nan 8.280 nan 0.000 0.509 48 L N 0.434 121.591 121.223 -0.111 0.000 2.109 48 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 48 L C 2.742 179.713 176.870 0.167 0.000 1.086 48 L CA 1.059 55.895 54.840 -0.006 0.000 0.760 48 L CB -0.191 41.942 42.059 0.123 0.000 0.910 48 L HN 0.164 nan 8.230 nan 0.000 0.437 49 K N -0.260 120.242 120.400 0.171 0.000 2.097 49 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 49 K C 2.177 178.941 176.600 0.273 0.000 1.049 49 K CA 1.329 57.849 56.287 0.388 0.000 0.933 49 K CB -0.133 32.563 32.500 0.327 0.000 0.717 49 K HN 0.384 nan 8.250 nan 0.000 0.442 50 Q N -0.292 119.543 119.800 0.059 0.000 2.084 50 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 50 Q C 2.214 178.168 176.000 -0.076 0.000 0.978 50 Q CA 1.236 57.015 55.803 -0.039 0.000 0.844 50 Q CB -0.209 28.448 28.738 -0.135 0.000 0.898 50 Q HN 0.468 nan 8.270 nan 0.000 0.426 51 H N -0.462 118.453 119.070 -0.258 0.000 2.421 51 H HA -0.141 4.415 4.556 0.000 0.000 0.298 51 H C 0.309 175.463 175.328 -0.291 0.000 1.087 51 H CA 1.211 57.060 56.048 -0.331 0.000 1.330 51 H CB 0.261 29.754 29.762 -0.448 0.000 1.388 51 H HN 0.258 nan 8.280 nan 0.000 0.526 52 Y N 0.127 120.576 120.300 0.248 0.000 2.708 52 Y HA 0.187 4.737 4.550 -0.000 0.000 0.287 52 Y C 1.974 177.972 175.900 0.164 0.000 1.145 52 Y CA -0.436 57.844 58.100 0.301 0.000 1.249 52 Y CB -0.217 38.583 38.460 0.565 0.000 1.152 52 Y HN 0.108 nan 8.280 nan 0.000 0.532 53 I N -0.090 120.553 120.570 0.122 0.000 2.194 53 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 53 I C 1.344 177.414 176.117 -0.079 0.000 1.093 53 I CA 1.589 62.873 61.300 -0.028 0.000 1.355 53 I CB -0.031 37.944 38.000 -0.042 0.000 1.046 53 I HN 0.187 nan 8.210 nan 0.000 0.413 54 D N 0.476 120.869 120.400 -0.013 0.000 2.384 54 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 54 D C 1.491 177.783 176.300 -0.014 0.000 0.976 54 D CA 1.012 55.004 54.000 -0.012 0.000 0.915 54 D CB -0.007 40.807 40.800 0.023 0.000 0.896 54 D HN 0.378 nan 8.370 nan 0.000 0.523 55 L N -0.208 121.009 121.223 -0.010 0.000 3.069 55 L HA 0.182 4.521 4.340 -0.000 0.000 0.271 55 L C 1.728 178.377 176.870 -0.368 0.000 1.201 55 L CA -0.182 54.635 54.840 -0.038 0.000 1.015 55 L CB 0.311 42.536 42.059 0.275 0.000 1.371 55 L HN -0.052 nan 8.230 nan 0.000 0.574 56 K N -1.079 118.898 120.400 -0.705 0.000 2.360 56 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 56 K C 0.363 176.579 176.600 -0.639 0.000 1.046 56 K CA 1.301 56.783 56.287 -1.341 0.000 0.945 56 K CB 0.039 31.941 32.500 -0.997 0.000 0.750 56 K HN 0.125 nan 8.250 nan 0.000 0.464 57 D N 0.349 120.524 120.400 -0.374 0.000 2.363 57 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 57 D C -0.291 175.875 176.300 -0.224 0.000 1.093 57 D CA 0.038 53.898 54.000 -0.233 0.000 0.837 57 D CB 0.360 41.061 40.800 -0.165 0.000 0.948 57 D HN 0.033 nan 8.370 nan 0.000 0.507 58 R N 0.646 120.952 120.500 -0.323 0.000 2.404 58 R HA 0.310 4.650 4.340 -0.000 0.000 0.291 58 R C -1.442 174.566 176.300 -0.486 0.000 1.025 58 R CA -1.550 54.262 56.100 -0.480 0.000 0.991 58 R CB 0.446 30.241 30.300 -0.843 0.000 1.053 58 R HN -0.175 nan 8.270 nan 0.000 0.479 59 P HA -0.255 nan 4.420 nan 0.000 0.216 59 P C 0.745 177.989 177.300 -0.093 0.000 1.167 59 P CA 1.597 64.594 63.100 -0.172 0.000 0.914 59 P CB -0.112 31.543 31.700 -0.076 0.000 0.793 60 F N -2.348 117.641 119.950 0.064 0.000 2.333 60 F HA -0.069 4.458 4.527 0.000 0.000 0.300 60 F C 2.038 177.864 175.800 0.043 0.000 1.083 60 F CA 0.100 58.125 58.000 0.042 0.000 1.395 60 F CB -2.028 36.975 39.000 0.006 0.000 1.056 60 F HN -0.166 nan 8.300 nan 0.000 0.529 61 F N 2.985 122.920 119.950 -0.026 0.000 2.053 61 F HA -0.213 4.314 4.527 0.000 0.000 0.295 61 F C -0.618 175.219 175.800 0.061 0.000 1.102 61 F CA 2.327 60.348 58.000 0.036 0.000 1.225 61 F CB -1.938 37.013 39.000 -0.082 0.000 0.961 61 F HN -0.019 nan 8.300 nan 0.000 0.495 62 P HA -0.116 nan 4.420 nan 0.000 0.216 62 P C 1.762 178.998 177.300 -0.105 0.000 1.153 62 P CA 2.380 65.406 63.100 -0.123 0.000 0.858 62 P CB -0.555 31.160 31.700 0.025 0.000 0.789 63 G N -0.063 108.741 108.800 0.006 0.000 2.402 63 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 63 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 63 G C 1.448 176.394 174.900 0.076 0.000 1.162 63 G CA 0.537 45.675 45.100 0.064 0.000 0.777 63 G HN 0.226 nan 8.290 nan 0.000 0.539 64 L N 1.023 122.238 121.223 -0.013 0.000 2.079 64 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 64 L C 2.796 179.568 176.870 -0.162 0.000 1.081 64 L CA 1.530 56.269 54.840 -0.167 0.000 0.752 64 L CB -0.481 41.391 42.059 -0.311 0.000 0.896 64 L HN 0.091 nan 8.230 nan 0.000 0.433 65 V N -0.219 119.545 119.914 -0.251 0.000 2.323 65 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 65 V C 2.606 178.679 176.094 -0.035 0.000 1.041 65 V CA 1.850 64.044 62.300 -0.177 0.000 1.025 65 V CB -0.729 30.867 31.823 -0.379 0.000 0.656 65 V HN 0.517 nan 8.190 nan 0.000 0.451 66 K N -0.140 120.243 120.400 -0.029 0.000 2.057 66 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 66 K C 2.071 178.708 176.600 0.061 0.000 1.049 66 K CA 1.744 58.035 56.287 0.006 0.000 0.931 66 K CB -0.669 31.827 32.500 -0.007 0.000 0.714 66 K HN 0.413 nan 8.250 nan 0.000 0.440 67 Y N 0.648 120.920 120.300 -0.046 0.000 2.049 67 Y HA -0.190 4.360 4.550 -0.000 0.000 0.277 67 Y C 1.979 177.879 175.900 -0.001 0.000 1.143 67 Y CA 2.156 60.240 58.100 -0.027 0.000 1.115 67 Y CB -0.206 38.227 38.460 -0.045 0.000 0.975 67 Y HN 0.036 nan 8.280 nan 0.000 0.487 68 M N -0.065 119.707 119.600 0.286 0.000 2.539 68 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 68 M C 1.363 177.753 176.300 0.149 0.000 1.069 68 M CA 1.393 56.821 55.300 0.213 0.000 1.081 68 M CB -1.317 31.419 32.600 0.227 0.000 1.412 68 M HN 0.406 nan 8.290 nan 0.000 0.482 69 N N 0.028 118.791 118.700 0.104 0.000 2.282 69 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 69 N C 1.545 177.071 175.510 0.026 0.000 1.099 69 N CA 0.775 53.855 53.050 0.051 0.000 0.878 69 N CB 0.218 38.722 38.487 0.027 0.000 0.993 69 N HN 0.224 nan 8.380 nan 0.000 0.481 70 S N -1.829 113.891 115.700 0.033 0.000 2.442 70 S HA 0.131 4.601 4.470 -0.000 0.000 0.236 70 S C 0.956 175.555 174.600 -0.000 0.000 1.007 70 S CA 0.698 58.896 58.200 -0.003 0.000 0.965 70 S CB -0.261 62.913 63.200 -0.044 0.000 0.773 70 S HN 0.300 nan 8.310 nan 0.000 0.504 71 G N 0.758 109.567 108.800 0.016 0.000 2.660 71 G HA2 0.589 4.548 3.960 -0.000 0.000 0.290 71 G HA3 0.589 4.548 3.960 -0.000 0.000 0.290 71 G C -3.471 171.408 174.900 -0.034 0.000 1.432 71 G CA -1.515 43.585 45.100 0.000 0.000 0.807 71 G HN 0.084 nan 8.290 nan 0.000 0.485 72 P HA 0.390 nan 4.420 nan 0.000 0.272 72 P C 0.013 177.194 177.300 -0.198 0.000 1.223 72 P CA -0.079 62.825 63.100 -0.326 0.000 0.784 72 P CB 1.612 32.855 31.700 -0.762 0.000 0.923 73 V N -0.491 119.310 119.914 -0.188 0.000 3.046 73 V HA 0.626 4.746 4.120 -0.000 0.000 0.316 73 V C -0.490 175.641 176.094 0.063 0.000 1.104 73 V CA -1.058 61.244 62.300 0.002 0.000 1.006 73 V CB 2.000 33.864 31.823 0.069 0.000 1.058 73 V HN 0.233 nan 8.190 nan 0.000 0.440 74 V N 2.068 122.064 119.914 0.136 0.000 2.326 74 V HA 0.780 4.900 4.120 -0.000 0.000 0.281 74 V C 0.540 176.652 176.094 0.030 0.000 1.015 74 V CA 0.032 62.450 62.300 0.196 0.000 0.823 74 V CB 0.885 32.832 31.823 0.207 0.000 1.009 74 V HN 1.325 nan 8.190 nan 0.000 0.436 75 A N 7.190 130.049 122.820 0.066 0.000 2.290 75 A HA 0.960 5.280 4.320 -0.000 0.000 0.310 75 A C -0.365 177.387 177.584 0.280 0.000 1.202 75 A CA -0.354 51.681 52.037 -0.004 0.000 0.837 75 A CB 0.703 19.764 19.000 0.102 0.000 1.139 75 A HN 0.823 nan 8.150 nan 0.000 0.509 76 M N 1.506 121.117 119.600 0.017 0.000 2.618 76 M HA 0.537 5.017 4.480 -0.000 0.000 0.281 76 M C -1.354 174.786 176.300 -0.267 0.000 1.267 76 M CA -0.741 54.509 55.300 -0.085 0.000 0.845 76 M CB 2.568 35.057 32.600 -0.186 0.000 1.732 76 M HN 0.267 nan 8.290 nan 0.000 0.461 77 V N 0.734 120.343 119.914 -0.510 0.000 2.525 77 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 77 V C -1.857 173.940 176.094 -0.496 0.000 1.034 77 V CA -0.437 61.631 62.300 -0.387 0.000 0.863 77 V CB 1.666 33.211 31.823 -0.463 0.000 0.999 77 V HN 0.789 nan 8.190 nan 0.000 0.423 78 W N 2.604 123.796 121.300 -0.181 0.000 2.587 78 W HA 0.635 5.295 4.660 -0.000 0.000 0.324 78 W C 0.143 176.606 176.519 -0.092 0.000 1.040 78 W CA -0.366 56.903 57.345 -0.126 0.000 1.222 78 W CB 1.555 30.904 29.460 -0.184 0.000 1.381 78 W HN 0.591 nan 8.180 nan 0.000 0.483 79 E N 2.201 122.527 120.200 0.211 0.000 2.214 79 E HA 0.774 5.124 4.350 -0.000 0.000 0.274 79 E C 0.069 176.879 176.600 0.350 0.000 0.977 79 E CA -0.582 55.922 56.400 0.173 0.000 0.827 79 E CB 1.460 31.211 29.700 0.085 0.000 1.130 79 E HN 0.629 nan 8.360 nan 0.000 0.394 80 G N 2.098 111.088 108.800 0.318 0.000 2.340 80 G HA2 0.177 4.137 3.960 -0.000 0.000 0.300 80 G HA3 0.177 4.137 3.960 -0.000 0.000 0.300 80 G C -1.682 173.458 174.900 0.400 0.000 1.488 80 G CA -0.913 44.517 45.100 0.550 0.000 0.878 80 G HN 0.604 nan 8.290 nan 0.000 0.618 81 L N 1.663 123.161 121.223 0.458 0.000 2.597 81 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 81 L C 1.128 178.176 176.870 0.296 0.000 1.157 81 L CA 0.785 55.791 54.840 0.276 0.000 0.928 81 L CB -0.582 41.666 42.059 0.316 0.000 1.216 81 L HN 0.783 nan 8.230 nan 0.000 0.481 82 N N 2.327 121.132 118.700 0.176 0.000 2.776 82 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 82 N C 1.038 176.614 175.510 0.110 0.000 1.112 82 N CA 0.911 54.043 53.050 0.136 0.000 0.733 82 N CB -0.883 37.688 38.487 0.139 0.000 1.097 82 N HN 0.548 nan 8.380 nan 0.000 0.558 83 V N -1.227 118.713 119.914 0.043 0.000 2.277 83 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 83 V C 2.404 178.412 176.094 -0.144 0.000 1.067 83 V CA 2.470 64.621 62.300 -0.248 0.000 1.047 83 V CB -0.889 30.758 31.823 -0.292 0.000 0.649 83 V HN 0.217 nan 8.190 nan 0.000 0.447 84 V N 0.225 120.114 119.914 -0.041 0.000 2.255 84 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 84 V C 2.556 178.651 176.094 0.001 0.000 1.051 84 V CA 2.718 65.011 62.300 -0.012 0.000 1.018 84 V CB -0.792 31.041 31.823 0.015 0.000 0.641 84 V HN 0.614 nan 8.190 nan 0.000 0.445 85 K N 0.230 120.643 120.400 0.021 0.000 2.001 85 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 85 K C 2.323 178.945 176.600 0.036 0.000 1.048 85 K CA 2.130 58.436 56.287 0.031 0.000 0.932 85 K CB -0.402 32.123 32.500 0.042 0.000 0.715 85 K HN 0.679 nan 8.250 nan 0.000 0.437 86 T N -2.226 112.367 114.554 0.065 0.000 2.821 86 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 86 T C 2.057 176.784 174.700 0.045 0.000 1.046 86 T CA 1.053 63.208 62.100 0.092 0.000 1.139 86 T CB -0.791 68.215 68.868 0.230 0.000 0.871 86 T HN 0.336 nan 8.240 nan 0.000 0.454 87 G N 1.910 110.706 108.800 -0.006 0.000 2.446 87 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 87 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 87 G C 1.908 176.823 174.900 0.025 0.000 1.168 87 G CA 0.542 45.642 45.100 -0.000 0.000 0.771 87 G HN 0.538 nan 8.290 nan 0.000 0.551 88 R N -0.151 120.356 120.500 0.011 0.000 2.120 88 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 88 R C 2.592 178.894 176.300 0.003 0.000 1.123 88 R CA 1.017 57.122 56.100 0.008 0.000 0.975 88 R CB -0.580 29.723 30.300 0.006 0.000 0.866 88 R HN 0.323 nan 8.270 nan 0.000 0.446 89 V N 1.499 121.412 119.914 -0.002 0.000 2.407 89 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 89 V C 2.297 178.370 176.094 -0.035 0.000 1.055 89 V CA 1.741 64.034 62.300 -0.012 0.000 1.049 89 V CB -0.365 31.454 31.823 -0.007 0.000 0.662 89 V HN 0.307 nan 8.190 nan 0.000 0.455 90 M N -1.120 118.442 119.600 -0.064 0.000 2.175 90 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 90 M C 2.065 178.328 176.300 -0.061 0.000 1.063 90 M CA 1.572 56.798 55.300 -0.123 0.000 1.119 90 M CB -0.374 32.043 32.600 -0.305 0.000 1.377 90 M HN 0.249 nan 8.290 nan 0.000 0.415 91 L N -0.095 121.125 121.223 -0.005 0.000 2.141 91 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 91 L C 1.311 178.196 176.870 0.024 0.000 1.094 91 L CA 1.493 56.359 54.840 0.043 0.000 0.763 91 L CB -1.133 40.959 42.059 0.055 0.000 0.908 91 L HN 0.481 nan 8.230 nan 0.000 0.437 92 G N -1.025 107.778 108.800 0.004 0.000 2.631 92 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.504 92 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.504 92 G C -0.594 174.311 174.900 0.008 0.000 1.306 92 G CA -0.837 44.262 45.100 -0.001 0.000 0.897 92 G HN 0.016 nan 8.290 nan 0.000 0.520 93 E N -0.137 120.067 120.200 0.006 0.000 2.398 93 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 93 E C 1.806 178.416 176.600 0.017 0.000 1.046 93 E CA 0.510 56.917 56.400 0.011 0.000 0.908 93 E CB 0.533 30.237 29.700 0.007 0.000 0.963 93 E HN 0.546 nan 8.360 nan 0.000 0.431 94 T N 1.196 115.764 114.554 0.023 0.000 2.803 94 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 94 T C 0.950 175.655 174.700 0.009 0.000 1.052 94 T CA 1.074 63.188 62.100 0.025 0.000 1.136 94 T CB -0.084 68.804 68.868 0.034 0.000 0.864 94 T HN 0.246 nan 8.240 nan 0.000 0.467 95 N N 1.664 120.367 118.700 0.005 0.000 2.437 95 N HA 0.175 4.915 4.740 -0.000 0.000 0.243 95 N C -2.322 173.191 175.510 0.004 0.000 1.041 95 N CA -2.499 50.550 53.050 -0.001 0.000 0.940 95 N CB 1.652 40.139 38.487 0.000 0.000 1.133 95 N HN -0.074 nan 8.380 nan 0.000 0.506 96 P HA -0.148 nan 4.420 nan 0.000 0.219 96 P C 0.679 177.981 177.300 0.003 0.000 1.144 96 P CA 1.174 64.280 63.100 0.010 0.000 0.806 96 P CB 0.252 31.963 31.700 0.019 0.000 0.771 97 A N -0.572 122.249 122.820 0.003 0.000 2.015 97 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 97 A C 1.652 179.235 177.584 -0.002 0.000 1.163 97 A CA 1.718 53.756 52.037 0.001 0.000 0.646 97 A CB -0.738 18.264 19.000 0.004 0.000 0.806 97 A HN 0.114 nan 8.150 nan 0.000 0.448 98 D N -0.566 119.834 120.400 -0.002 0.000 2.407 98 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 98 D C -0.055 176.241 176.300 -0.008 0.000 1.083 98 D CA 0.161 54.159 54.000 -0.003 0.000 0.844 98 D CB 0.215 41.016 40.800 0.001 0.000 0.967 98 D HN 0.176 nan 8.370 nan 0.000 0.506 99 S N 2.023 117.718 115.700 -0.009 0.000 2.510 99 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 99 S C 0.572 175.154 174.600 -0.029 0.000 1.284 99 S CA -0.292 57.898 58.200 -0.016 0.000 1.059 99 S CB 1.124 64.317 63.200 -0.012 0.000 0.901 99 S HN -0.034 nan 8.310 nan 0.000 0.491 100 K N 3.434 123.813 120.400 -0.034 0.000 2.270 100 K HA 0.286 4.606 4.320 -0.000 0.000 0.276 100 K C -2.611 173.950 176.600 -0.064 0.000 1.023 100 K CA -2.424 53.838 56.287 -0.043 0.000 0.955 100 K CB -0.048 32.429 32.500 -0.037 0.000 0.975 100 K HN 0.269 nan 8.250 nan 0.000 0.471 101 P HA -0.039 nan 4.420 nan 0.000 0.264 101 P C 0.690 177.930 177.300 -0.099 0.000 1.183 101 P CA 0.951 63.993 63.100 -0.097 0.000 0.763 101 P CB 0.439 32.091 31.700 -0.080 0.000 0.807 102 G N 1.350 110.071 108.800 -0.132 0.000 2.352 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.204 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.204 102 G C 0.284 175.113 174.900 -0.118 0.000 1.004 102 G CA 0.167 45.198 45.100 -0.116 0.000 0.648 102 G HN 0.779 nan 8.290 nan 0.000 0.491 103 T N -0.575 113.911 114.554 -0.114 0.000 2.918 103 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 103 T C 1.723 176.368 174.700 -0.092 0.000 1.001 103 T CA -0.117 61.932 62.100 -0.085 0.000 1.041 103 T CB 1.819 70.654 68.868 -0.055 0.000 1.028 103 T HN 0.198 nan 8.240 nan 0.000 0.511 104 I N 0.624 121.200 120.570 0.010 0.000 2.091 104 I HA -0.223 3.946 4.170 -0.000 0.000 0.239 104 I C 3.104 179.312 176.117 0.151 0.000 1.061 104 I CA 1.565 62.968 61.300 0.172 0.000 1.317 104 I CB -0.318 37.815 38.000 0.222 0.000 1.031 104 I HN 0.695 nan 8.210 nan 0.000 0.401 105 R N 0.377 120.927 120.500 0.083 0.000 2.092 105 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 105 R C 2.370 178.666 176.300 -0.007 0.000 1.119 105 R CA 1.332 57.472 56.100 0.067 0.000 0.970 105 R CB -0.655 29.674 30.300 0.047 0.000 0.864 105 R HN 0.469 nan 8.270 nan 0.000 0.440 106 G N 0.769 109.533 108.800 -0.060 0.000 2.471 106 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 106 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 106 G C 0.809 175.600 174.900 -0.181 0.000 1.125 106 G CA 0.738 45.780 45.100 -0.096 0.000 0.775 106 G HN 0.226 nan 8.290 nan 0.000 0.548 107 D N -0.339 119.850 120.400 -0.351 0.000 2.277 107 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 107 D C 1.377 177.288 176.300 -0.649 0.000 0.970 107 D CA 0.414 54.022 54.000 -0.653 0.000 0.874 107 D CB 0.047 40.112 40.800 -1.225 0.000 0.982 107 D HN 0.397 nan 8.370 nan 0.000 0.504 108 F N 0.305 120.260 119.950 0.009 0.000 2.706 108 F HA 0.194 4.721 4.527 -0.000 0.000 0.308 108 F C 1.030 176.842 175.800 0.020 0.000 1.095 108 F CA -0.755 57.255 58.000 0.016 0.000 1.244 108 F CB 0.046 39.058 39.000 0.021 0.000 1.063 108 F HN -0.037 nan 8.300 nan 0.000 0.582 109 C N -1.430 117.955 119.300 0.142 0.000 3.154 109 C HA 0.749 5.209 4.460 -0.000 0.000 0.312 109 C C 0.968 175.991 174.990 0.056 0.000 1.349 109 C CA -0.881 58.199 59.018 0.103 0.000 1.518 109 C CB 1.210 29.014 27.740 0.106 0.000 1.934 109 C HN 0.309 nan 8.230 nan 0.000 0.462 110 I N -0.447 120.154 120.570 0.051 0.000 3.739 110 I HA 0.182 4.352 4.170 -0.000 0.000 0.272 110 I C 0.838 176.973 176.117 0.029 0.000 1.167 110 I CA 0.199 61.519 61.300 0.034 0.000 1.386 110 I CB -0.162 37.858 38.000 0.033 0.000 1.490 110 I HN 0.755 nan 8.210 nan 0.000 0.452 111 Q N 1.302 121.125 119.800 0.037 0.000 2.222 111 Q HA 0.258 4.598 4.340 -0.000 0.000 0.252 111 Q C 0.782 176.794 176.000 0.020 0.000 0.926 111 Q CA -0.299 55.523 55.803 0.030 0.000 0.899 111 Q CB 2.629 31.392 28.738 0.042 0.000 1.250 111 Q HN 0.091 nan 8.270 nan 0.000 0.441 112 V N 2.820 122.733 119.914 -0.002 0.000 2.490 112 V HA -0.193 3.926 4.120 -0.000 0.000 0.250 112 V C 1.872 177.923 176.094 -0.072 0.000 1.061 112 V CA 2.112 64.390 62.300 -0.036 0.000 1.064 112 V CB -1.088 30.701 31.823 -0.056 0.000 0.670 112 V HN 1.026 nan 8.190 nan 0.000 0.461 113 G N 0.775 109.554 108.800 -0.036 0.000 2.440 113 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 113 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 113 G C 1.145 176.036 174.900 -0.016 0.000 1.154 113 G CA 0.351 45.432 45.100 -0.032 0.000 0.767 113 G HN 0.478 nan 8.290 nan 0.000 0.552 114 R N 1.351 121.904 120.500 0.087 0.000 3.050 114 R HA 0.131 4.471 4.340 -0.000 0.000 0.275 114 R C -0.223 176.115 176.300 0.064 0.000 1.373 114 R CA -0.358 55.818 56.100 0.127 0.000 1.612 114 R CB 0.119 30.518 30.300 0.165 0.000 1.218 114 R HN 0.440 nan 8.270 nan 0.000 0.621 115 N N 2.184 120.894 118.700 0.017 0.000 2.346 115 N HA -0.033 4.707 4.740 -0.000 0.000 0.225 115 N C 1.268 176.814 175.510 0.059 0.000 1.144 115 N CA -0.234 52.836 53.050 0.033 0.000 0.837 115 N CB -0.527 37.965 38.487 0.010 0.000 1.069 115 N HN 0.672 nan 8.380 nan 0.000 0.487 116 I N -4.125 116.488 120.570 0.072 0.000 3.538 116 I HA -0.405 3.765 4.170 -0.000 0.000 0.191 116 I C -0.111 176.047 176.117 0.068 0.000 0.468 116 I CA 1.472 62.819 61.300 0.079 0.000 1.255 116 I CB -1.222 36.833 38.000 0.092 0.000 1.056 116 I HN 0.312 nan 8.210 nan 0.000 0.288 117 I N -0.785 119.827 120.570 0.070 0.000 3.093 117 I HA 0.572 4.742 4.170 -0.000 0.000 0.308 117 I C -1.097 175.081 176.117 0.101 0.000 1.303 117 I CA -0.875 60.463 61.300 0.064 0.000 0.975 117 I CB 2.259 40.294 38.000 0.059 0.000 1.286 117 I HN 0.284 nan 8.210 nan 0.000 0.459 118 H N 3.365 122.420 119.070 -0.025 0.000 2.679 118 H HA 0.789 5.345 4.556 -0.000 0.000 0.360 118 H C -1.137 174.180 175.328 -0.019 0.000 1.105 118 H CA -0.265 55.789 56.048 0.011 0.000 1.196 118 H CB 2.118 31.909 29.762 0.047 0.000 1.636 118 H HN 0.707 nan 8.280 nan 0.000 0.531 119 G N 2.160 110.504 108.800 -0.761 0.000 2.591 119 G HA2 0.424 4.384 3.960 -0.000 0.000 0.306 119 G HA3 0.424 4.384 3.960 -0.000 0.000 0.306 119 G C -1.044 173.503 174.900 -0.589 0.000 1.334 119 G CA -0.886 43.873 45.100 -0.568 0.000 0.981 119 G HN 0.677 nan 8.290 nan 0.000 0.491 120 S N 0.746 116.295 115.700 -0.251 0.000 2.549 120 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 120 S C 1.280 175.893 174.600 0.022 0.000 1.314 120 S CA 0.020 58.229 58.200 0.014 0.000 1.062 120 S CB 1.111 64.381 63.200 0.117 0.000 0.865 120 S HN 0.794 nan 8.310 nan 0.000 0.498 121 D N 0.632 121.079 120.400 0.079 0.000 2.317 121 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 121 D C 0.588 176.918 176.300 0.050 0.000 0.966 121 D CA 0.375 54.414 54.000 0.064 0.000 0.876 121 D CB 0.034 40.887 40.800 0.087 0.000 0.927 121 D HN 0.482 nan 8.370 nan 0.000 0.519 122 S N -0.890 114.841 115.700 0.053 0.000 2.587 122 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 122 S C 0.860 175.486 174.600 0.044 0.000 1.154 122 S CA -0.288 57.937 58.200 0.043 0.000 0.824 122 S CB 1.460 64.683 63.200 0.039 0.000 1.118 122 S HN -0.054 nan 8.310 nan 0.000 0.462 123 V N -0.159 119.777 119.914 0.037 0.000 2.407 123 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 123 V C 2.419 178.534 176.094 0.036 0.000 1.055 123 V CA 2.034 64.355 62.300 0.036 0.000 1.049 123 V CB -1.289 30.552 31.823 0.029 0.000 0.662 123 V HN 0.964 nan 8.190 nan 0.000 0.455 124 K N 0.800 121.218 120.400 0.030 0.000 2.026 124 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 124 K C 2.389 179.005 176.600 0.026 0.000 1.048 124 K CA 1.821 58.123 56.287 0.024 0.000 0.929 124 K CB -0.248 32.264 32.500 0.019 0.000 0.713 124 K HN 0.579 nan 8.250 nan 0.000 0.439 125 S N 0.680 116.400 115.700 0.034 0.000 2.368 125 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 125 S C 2.044 176.677 174.600 0.055 0.000 1.029 125 S CA 1.030 59.252 58.200 0.035 0.000 0.988 125 S CB -0.295 62.938 63.200 0.056 0.000 0.838 125 S HN 0.493 nan 8.310 nan 0.000 0.462 126 A N 2.341 125.207 122.820 0.077 0.000 1.873 126 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 126 A C 2.101 179.739 177.584 0.091 0.000 1.193 126 A CA 1.607 53.710 52.037 0.109 0.000 0.629 126 A CB -0.622 18.433 19.000 0.091 0.000 0.826 126 A HN 0.373 nan 8.150 nan 0.000 0.447 127 E N -0.037 120.200 120.200 0.061 0.000 2.110 127 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 127 E C 1.985 178.611 176.600 0.044 0.000 0.988 127 E CA 1.235 57.666 56.400 0.052 0.000 0.804 127 E CB -0.307 29.415 29.700 0.037 0.000 0.745 127 E HN 0.670 nan 8.360 nan 0.000 0.458 128 K N 0.866 121.280 120.400 0.024 0.000 1.985 128 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 128 K C 2.196 178.793 176.600 -0.004 0.000 1.047 128 K CA 1.461 57.749 56.287 0.001 0.000 0.932 128 K CB -0.109 32.376 32.500 -0.024 0.000 0.716 128 K HN 0.117 nan 8.250 nan 0.000 0.439 129 E N 0.657 120.839 120.200 -0.031 0.000 2.085 129 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 129 E C 2.056 178.608 176.600 -0.080 0.000 0.994 129 E CA 1.328 57.661 56.400 -0.112 0.000 0.801 129 E CB -0.219 29.337 29.700 -0.241 0.000 0.743 129 E HN 0.299 nan 8.360 nan 0.000 0.453 130 I N 1.017 121.614 120.570 0.045 0.000 2.208 130 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 130 I C 2.344 178.622 176.117 0.270 0.000 1.097 130 I CA 0.938 62.381 61.300 0.238 0.000 1.363 130 I CB -0.229 37.880 38.000 0.182 0.000 1.051 130 I HN 0.010 nan 8.210 nan 0.000 0.413 131 S N 0.665 116.454 115.700 0.148 0.000 2.387 131 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 131 S C 1.985 176.651 174.600 0.110 0.000 1.026 131 S CA 0.765 59.037 58.200 0.121 0.000 0.972 131 S CB -0.269 62.969 63.200 0.064 0.000 0.814 131 S HN 0.395 nan 8.310 nan 0.000 0.477 132 L N -0.530 120.743 121.223 0.084 0.000 2.093 132 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 132 L C 1.548 178.461 176.870 0.072 0.000 1.085 132 L CA 1.700 56.554 54.840 0.023 0.000 0.755 132 L CB -0.398 41.618 42.059 -0.073 0.000 0.904 132 L HN 0.444 nan 8.230 nan 0.000 0.435 133 W N -1.248 120.023 121.300 -0.048 0.000 2.762 133 W HA 0.111 4.771 4.660 -0.000 0.000 0.265 133 W C 0.465 176.758 176.519 -0.376 0.000 1.263 133 W CA -0.368 56.884 57.345 -0.156 0.000 1.411 133 W CB -0.000 29.268 29.460 -0.320 0.000 1.065 133 W HN -0.113 nan 8.180 nan 0.000 0.609 134 F N 0.623 120.726 119.950 0.255 0.000 2.556 134 F HA 0.422 4.949 4.527 -0.000 0.000 0.327 134 F C 0.365 176.220 175.800 0.092 0.000 1.059 134 F CA -1.500 56.601 58.000 0.168 0.000 0.953 134 F CB 1.114 40.215 39.000 0.168 0.000 1.227 134 F HN -0.576 nan 8.300 nan 0.000 0.478 135 K N 3.261 123.818 120.400 0.263 0.000 2.130 135 K HA 0.256 4.576 4.320 -0.000 0.000 0.268 135 K C -1.796 174.895 176.600 0.152 0.000 0.983 135 K CA -1.618 54.758 56.287 0.148 0.000 0.893 135 K CB 1.330 33.887 32.500 0.094 0.000 1.066 135 K HN 0.244 nan 8.250 nan 0.000 0.450 136 P HA -0.280 nan 4.420 nan 0.000 0.216 136 P C 0.814 178.153 177.300 0.065 0.000 1.154 136 P CA 1.622 64.767 63.100 0.075 0.000 0.865 136 P CB 0.302 32.033 31.700 0.051 0.000 0.789 137 E N -0.259 119.979 120.200 0.062 0.000 2.515 137 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 137 E C 1.647 178.285 176.600 0.062 0.000 1.071 137 E CA 0.391 56.821 56.400 0.051 0.000 0.880 137 E CB -0.101 29.624 29.700 0.041 0.000 0.828 137 E HN 0.413 nan 8.360 nan 0.000 0.540 138 E N -0.277 119.981 120.200 0.095 0.000 2.340 138 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 138 E C 0.110 176.740 176.600 0.051 0.000 0.996 138 E CA -0.022 56.450 56.400 0.120 0.000 0.869 138 E CB 0.349 30.206 29.700 0.261 0.000 0.835 138 E HN 0.232 nan 8.360 nan 0.000 0.493 139 L N 3.033 124.265 121.223 0.014 0.000 2.433 139 L HA 0.147 4.487 4.340 -0.000 0.000 0.284 139 L C -0.152 176.713 176.870 -0.008 0.000 1.120 139 L CA -0.309 54.498 54.840 -0.055 0.000 0.879 139 L CB 0.372 42.393 42.059 -0.064 0.000 1.232 139 L HN -0.112 nan 8.230 nan 0.000 0.454 140 V N 2.798 122.717 119.914 0.010 0.000 2.530 140 V HA 0.138 4.258 4.120 -0.000 0.000 0.282 140 V C 0.243 176.424 176.094 0.145 0.000 1.048 140 V CA -0.412 61.935 62.300 0.078 0.000 0.997 140 V CB 1.376 33.246 31.823 0.078 0.000 0.987 140 V HN 0.595 nan 8.190 nan 0.000 0.477 141 D N 4.383 124.863 120.400 0.132 0.000 2.414 141 D HA 0.528 5.168 4.640 -0.000 0.000 0.232 141 D C -0.855 175.546 176.300 0.168 0.000 1.070 141 D CA 0.049 54.098 54.000 0.081 0.000 0.839 141 D CB 1.940 42.748 40.800 0.014 0.000 1.079 141 D HN 0.630 nan 8.370 nan 0.000 0.521 142 Y N -0.682 119.602 120.300 -0.027 0.000 2.728 142 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 142 Y C -1.133 174.756 175.900 -0.018 0.000 1.234 142 Y CA -1.506 56.583 58.100 -0.018 0.000 1.070 142 Y CB 1.430 39.884 38.460 -0.010 0.000 1.300 142 Y HN -0.023 nan 8.280 nan 0.000 0.467 143 K N 1.502 121.913 120.400 0.018 0.000 2.413 143 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 143 K C -1.110 175.525 176.600 0.057 0.000 0.946 143 K CA -0.728 55.508 56.287 -0.085 0.000 0.823 143 K CB 1.344 33.801 32.500 -0.073 0.000 1.109 143 K HN 0.854 nan 8.250 nan 0.000 0.427 144 S N 2.662 118.381 115.700 0.031 0.000 2.537 144 S HA -0.041 4.429 4.470 -0.000 0.000 0.286 144 S C 1.647 176.359 174.600 0.187 0.000 1.299 144 S CA -0.550 57.750 58.200 0.167 0.000 1.067 144 S CB 0.137 63.447 63.200 0.183 0.000 0.864 144 S HN 0.856 nan 8.310 nan 0.000 0.494 145 C N 1.262 120.671 119.300 0.183 0.000 2.409 145 C HA 0.173 4.633 4.460 -0.000 0.000 0.284 145 C C 1.928 177.050 174.990 0.220 0.000 1.354 145 C CA 0.227 59.349 59.018 0.174 0.000 1.787 145 C CB -1.958 25.870 27.740 0.147 0.000 1.900 145 C HN 0.948 nan 8.230 nan 0.000 0.520 146 A N -0.789 122.171 122.820 0.234 0.000 2.460 146 A HA 0.170 4.490 4.320 -0.000 0.000 0.258 146 A C 1.893 179.624 177.584 0.244 0.000 1.300 146 A CA 0.145 52.365 52.037 0.304 0.000 0.913 146 A CB -1.175 17.955 19.000 0.218 0.000 1.031 146 A HN 0.804 nan 8.150 nan 0.000 0.512 147 H N 1.055 120.200 119.070 0.125 0.000 2.319 147 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 147 H C 0.565 175.938 175.328 0.074 0.000 1.097 147 H CA 2.034 58.148 56.048 0.110 0.000 1.285 147 H CB 0.145 29.974 29.762 0.111 0.000 1.368 147 H HN 0.428 nan 8.280 nan 0.000 0.495 148 D N -0.590 119.789 120.400 -0.034 0.000 2.350 148 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 148 D C 1.464 177.542 176.300 -0.370 0.000 0.968 148 D CA 0.556 54.413 54.000 -0.240 0.000 0.894 148 D CB -0.510 40.105 40.800 -0.308 0.000 0.909 148 D HN 0.563 nan 8.370 nan 0.000 0.520 149 W N -0.063 121.186 121.300 -0.084 0.000 3.114 149 W HA 0.090 4.750 4.660 0.000 0.000 0.279 149 W C 1.808 178.215 176.519 -0.187 0.000 1.277 149 W CA -0.192 57.093 57.345 -0.101 0.000 1.630 149 W CB 0.465 29.886 29.460 -0.065 0.000 1.087 149 W HN -0.216 nan 8.180 nan 0.000 0.637 150 V N -1.471 118.367 119.914 -0.128 0.000 3.085 150 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 150 V C -0.001 175.682 176.094 -0.685 0.000 1.114 150 V CA 0.820 62.868 62.300 -0.421 0.000 1.108 150 V CB -0.435 31.043 31.823 -0.576 0.000 0.798 150 V HN -0.126 nan 8.190 nan 0.000 0.471 151 Y N 0.000 120.157 120.300 -0.238 0.000 2.660 151 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 151 Y CA 0.000 57.960 58.100 -0.234 0.000 1.940 151 Y CB 0.000 38.238 38.460 -0.370 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758