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 1acd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDAFVGTWKL VSSENFDDYM KEVGVGFATR KDAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTHKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.190 45.100 0.149 0.000 0.502 2 D N 0.158 120.616 120.400 0.097 0.000 2.378 2 D HA 0.041 4.680 4.640 -0.001 0.000 0.227 2 D C 2.245 178.587 176.300 0.071 0.000 1.012 2 D CA 0.919 54.966 54.000 0.078 0.000 0.905 2 D CB 0.407 41.231 40.800 0.041 0.000 0.895 2 D HN 0.446 nan 8.370 nan 0.000 0.532 3 A N 0.131 122.974 122.820 0.039 0.000 1.968 3 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 3 A C 1.571 179.046 177.584 -0.182 0.000 1.169 3 A CA 0.750 52.708 52.037 -0.131 0.000 0.638 3 A CB -0.414 18.392 19.000 -0.325 0.000 0.812 3 A HN 0.122 nan 8.150 nan 0.000 0.446 4 F N -0.676 119.344 119.950 0.117 0.000 2.714 4 F HA 0.185 4.712 4.527 -0.001 0.000 0.294 4 F C 0.802 176.774 175.800 0.286 0.000 1.120 4 F CA -0.252 57.835 58.000 0.146 0.000 1.398 4 F CB -0.058 38.956 39.000 0.022 0.000 1.120 4 F HN -0.208 nan 8.300 nan 0.000 0.589 5 V N 1.577 121.696 119.914 0.343 0.000 2.509 5 V HA 0.381 4.501 4.120 -0.001 0.000 0.297 5 V C 0.680 176.897 176.094 0.205 0.000 1.014 5 V CA 0.888 63.328 62.300 0.233 0.000 1.127 5 V CB -0.321 31.575 31.823 0.121 0.000 0.925 5 V HN 0.508 nan 8.190 nan 0.000 0.480 6 G N 4.339 113.238 108.800 0.166 0.000 2.356 6 G HA2 0.269 4.228 3.960 -0.001 0.000 0.288 6 G HA3 0.269 4.228 3.960 -0.001 0.000 0.288 6 G C -0.805 174.015 174.900 -0.134 0.000 1.302 6 G CA -0.423 44.630 45.100 -0.079 0.000 0.887 6 G HN 0.573 nan 8.290 nan 0.000 0.521 7 T N 0.623 114.931 114.554 -0.409 0.000 2.807 7 T HA 0.639 4.988 4.350 -0.001 0.000 0.279 7 T C -1.277 173.143 174.700 -0.466 0.000 0.993 7 T CA 0.055 62.006 62.100 -0.249 0.000 0.970 7 T CB 0.940 69.723 68.868 -0.140 0.000 0.950 7 T HN 0.478 nan 8.240 nan 0.000 0.441 8 W N 2.633 123.944 121.300 0.018 0.000 2.819 8 W HA 0.586 5.245 4.660 -0.001 0.000 0.337 8 W C -0.111 176.508 176.519 0.167 0.000 1.077 8 W CA -1.121 56.270 57.345 0.077 0.000 1.226 8 W CB 1.210 30.687 29.460 0.028 0.000 1.419 8 W HN 0.521 nan 8.180 nan 0.000 0.502 9 K N 2.179 122.824 120.400 0.409 0.000 2.207 9 K HA 0.756 5.076 4.320 -0.001 0.000 0.255 9 K C -1.119 175.633 176.600 0.254 0.000 0.941 9 K CA -0.903 55.552 56.287 0.280 0.000 0.825 9 K CB 2.098 34.674 32.500 0.127 0.000 1.119 9 K HN 0.536 nan 8.250 nan 0.000 0.430 10 L N 3.733 124.980 121.223 0.041 0.000 2.417 10 L HA 0.130 4.469 4.340 -0.001 0.000 0.268 10 L C 0.427 177.175 176.870 -0.203 0.000 1.158 10 L CA 0.376 54.978 54.840 -0.396 0.000 0.819 10 L CB 1.651 43.433 42.059 -0.462 0.000 1.112 10 L HN 0.784 nan 8.230 nan 0.000 0.458 11 V N -0.655 119.117 119.914 -0.237 0.000 3.368 11 V HA 0.465 4.584 4.120 -0.001 0.000 0.255 11 V C 0.284 176.302 176.094 -0.128 0.000 1.466 11 V CA 0.674 62.900 62.300 -0.123 0.000 1.095 11 V CB -0.098 31.690 31.823 -0.059 0.000 0.899 11 V HN 0.833 nan 8.190 nan 0.000 0.440 12 S N -0.396 115.196 115.700 -0.179 0.000 2.618 12 S HA 0.823 5.292 4.470 -0.001 0.000 0.277 12 S C -0.736 173.753 174.600 -0.185 0.000 1.138 12 S CA 0.135 58.251 58.200 -0.140 0.000 0.844 12 S CB 2.167 65.310 63.200 -0.094 0.000 1.127 12 S HN 1.047 nan 8.310 nan 0.000 0.474 13 S N 0.020 115.641 115.700 -0.131 0.000 2.543 13 S HA 0.568 5.038 4.470 -0.001 0.000 0.273 13 S C -2.130 172.441 174.600 -0.049 0.000 1.152 13 S CA -0.497 57.620 58.200 -0.138 0.000 0.910 13 S CB 1.391 64.486 63.200 -0.175 0.000 1.105 13 S HN 0.787 nan 8.310 nan 0.000 0.465 14 E N 2.226 122.415 120.200 -0.018 0.000 2.278 14 E HA 0.380 4.729 4.350 -0.001 0.000 0.272 14 E C -0.586 176.060 176.600 0.077 0.000 0.890 14 E CA -0.683 55.732 56.400 0.026 0.000 0.770 14 E CB 1.517 31.220 29.700 0.004 0.000 1.212 14 E HN 0.762 nan 8.360 nan 0.000 0.415 15 N N 1.580 120.338 118.700 0.096 0.000 2.725 15 N HA -0.259 4.481 4.740 -0.001 0.000 0.249 15 N C -0.086 175.546 175.510 0.203 0.000 1.103 15 N CA 0.391 53.510 53.050 0.116 0.000 0.707 15 N CB -0.766 37.772 38.487 0.086 0.000 1.043 15 N HN 0.542 nan 8.380 nan 0.000 0.553 16 F N 0.611 120.585 119.950 0.040 0.000 2.163 16 F HA 0.017 4.544 4.527 -0.001 0.000 0.297 16 F C 2.192 178.057 175.800 0.110 0.000 1.094 16 F CA 1.787 59.833 58.000 0.078 0.000 1.290 16 F CB -0.368 38.655 39.000 0.039 0.000 1.017 16 F HN 0.257 nan 8.300 nan 0.000 0.483 17 D N 0.196 120.589 120.400 -0.012 0.000 2.144 17 D HA -0.193 4.446 4.640 -0.001 0.000 0.199 17 D C 1.391 177.618 176.300 -0.122 0.000 0.984 17 D CA 1.669 55.573 54.000 -0.160 0.000 0.834 17 D CB -0.130 40.615 40.800 -0.092 0.000 0.955 17 D HN 0.389 nan 8.370 nan 0.000 0.465 18 D N -1.262 119.126 120.400 -0.020 0.000 2.224 18 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 18 D C 1.664 177.969 176.300 0.008 0.000 0.965 18 D CA 0.486 54.484 54.000 -0.003 0.000 0.852 18 D CB -0.175 40.646 40.800 0.035 0.000 0.947 18 D HN 0.290 nan 8.370 nan 0.000 0.494 19 Y N 0.841 121.103 120.300 -0.064 0.000 2.200 19 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 19 Y C 1.879 177.717 175.900 -0.103 0.000 1.137 19 Y CA 1.211 59.286 58.100 -0.041 0.000 1.163 19 Y CB -0.078 38.400 38.460 0.031 0.000 0.988 19 Y HN -0.126 nan 8.280 nan 0.000 0.518 20 M N 0.497 119.897 119.600 -0.333 0.000 2.099 20 M HA -0.198 4.282 4.480 -0.001 0.000 0.262 20 M C 2.018 178.148 176.300 -0.283 0.000 1.067 20 M CA 1.690 56.745 55.300 -0.409 0.000 1.124 20 M CB -0.999 31.323 32.600 -0.463 0.000 1.353 20 M HN 0.249 nan 8.290 nan 0.000 0.410 21 K N 0.086 120.364 120.400 -0.203 0.000 2.044 21 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 21 K C 1.974 178.506 176.600 -0.113 0.000 1.049 21 K CA 1.708 57.920 56.287 -0.126 0.000 0.927 21 K CB -0.253 32.198 32.500 -0.081 0.000 0.713 21 K HN 0.175 nan 8.250 nan 0.000 0.443 22 E N 0.871 120.988 120.200 -0.138 0.000 2.118 22 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 22 E C 1.702 178.230 176.600 -0.120 0.000 0.992 22 E CA 1.298 57.628 56.400 -0.117 0.000 0.804 22 E CB 0.010 29.645 29.700 -0.107 0.000 0.741 22 E HN 0.236 nan 8.360 nan 0.000 0.458 23 V N -3.278 116.516 119.914 -0.200 0.000 3.461 23 V HA 0.314 4.433 4.120 -0.001 0.000 0.267 23 V C 1.462 177.566 176.094 0.017 0.000 1.186 23 V CA 0.854 63.113 62.300 -0.068 0.000 1.154 23 V CB -0.431 31.287 31.823 -0.175 0.000 0.802 23 V HN 0.343 nan 8.190 nan 0.000 0.474 24 G N -0.041 108.735 108.800 -0.041 0.000 2.130 24 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 24 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 24 G C -0.029 174.859 174.900 -0.020 0.000 0.999 24 G CA -0.064 45.032 45.100 -0.007 0.000 0.686 24 G HN 0.777 nan 8.290 nan 0.000 0.515 25 V N 0.862 120.735 119.914 -0.068 0.000 2.740 25 V HA 0.530 4.649 4.120 -0.001 0.000 0.303 25 V C 1.682 177.754 176.094 -0.037 0.000 1.054 25 V CA 0.341 62.601 62.300 -0.066 0.000 1.106 25 V CB 1.146 32.900 31.823 -0.116 0.000 0.957 25 V HN 0.820 nan 8.190 nan 0.000 0.486 26 G N 2.169 110.966 108.800 -0.005 0.000 2.491 26 G HA2 0.136 4.095 3.960 -0.001 0.000 0.238 26 G HA3 0.136 4.095 3.960 -0.001 0.000 0.238 26 G C 0.398 175.334 174.900 0.060 0.000 1.277 26 G CA -0.130 44.996 45.100 0.043 0.000 0.851 26 G HN 0.675 nan 8.290 nan 0.000 0.573 27 F N 2.606 122.539 119.950 -0.029 0.000 2.043 27 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 27 F C 2.734 178.520 175.800 -0.023 0.000 1.118 27 F CA 2.719 60.703 58.000 -0.027 0.000 1.202 27 F CB -0.228 38.760 39.000 -0.020 0.000 0.965 27 F HN 0.440 nan 8.300 nan 0.000 0.482 28 A N -1.193 121.791 122.820 0.273 0.000 1.972 28 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 28 A C 2.130 179.736 177.584 0.036 0.000 1.169 28 A CA 2.239 54.370 52.037 0.156 0.000 0.635 28 A CB -1.297 17.776 19.000 0.120 0.000 0.810 28 A HN 0.478 nan 8.150 nan 0.000 0.446 29 T N -0.651 113.912 114.554 0.015 0.000 2.942 29 T HA -0.037 4.313 4.350 -0.001 0.000 0.265 29 T C 2.030 176.705 174.700 -0.041 0.000 1.062 29 T CA 1.096 63.192 62.100 -0.006 0.000 1.139 29 T CB -0.136 68.734 68.868 0.003 0.000 0.883 29 T HN 0.524 nan 8.240 nan 0.000 0.468 30 R N 1.287 121.722 120.500 -0.108 0.000 2.066 30 R HA 0.026 4.366 4.340 -0.001 0.000 0.232 30 R C 2.553 178.762 176.300 -0.151 0.000 1.131 30 R CA 1.051 57.046 56.100 -0.176 0.000 0.955 30 R CB -0.259 29.877 30.300 -0.272 0.000 0.851 30 R HN 0.279 nan 8.270 nan 0.000 0.432 31 K N 1.132 121.411 120.400 -0.202 0.000 2.113 31 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 31 K C 1.377 177.949 176.600 -0.047 0.000 1.047 31 K CA 2.194 58.388 56.287 -0.155 0.000 0.928 31 K CB -0.085 32.321 32.500 -0.157 0.000 0.716 31 K HN 0.059 nan 8.250 nan 0.000 0.446 32 D N -0.552 119.831 120.400 -0.029 0.000 2.110 32 D HA -0.007 4.633 4.640 -0.001 0.000 0.202 32 D C 1.755 178.098 176.300 0.070 0.000 0.975 32 D CA 1.304 55.297 54.000 -0.012 0.000 0.839 32 D CB -0.007 40.760 40.800 -0.055 0.000 0.996 32 D HN 0.299 nan 8.370 nan 0.000 0.464 33 A N -0.020 122.866 122.820 0.110 0.000 2.024 33 A HA -0.026 4.293 4.320 -0.001 0.000 0.220 33 A C 2.219 179.983 177.584 0.300 0.000 1.164 33 A CA 1.895 54.067 52.037 0.225 0.000 0.643 33 A CB -1.085 18.043 19.000 0.213 0.000 0.806 33 A HN 0.368 nan 8.150 nan 0.000 0.451 34 G N -1.870 107.070 108.800 0.235 0.000 2.623 34 G HA2 0.066 4.026 3.960 -0.001 0.000 0.214 34 G HA3 0.066 4.026 3.960 -0.001 0.000 0.214 34 G C 1.202 176.189 174.900 0.144 0.000 1.138 34 G CA 0.590 45.851 45.100 0.268 0.000 0.794 34 G HN 0.355 nan 8.290 nan 0.000 0.535 35 M N 0.897 120.562 119.600 0.108 0.000 2.556 35 M HA 0.347 4.827 4.480 -0.001 0.000 0.245 35 M C 1.042 177.395 176.300 0.087 0.000 1.128 35 M CA -0.462 54.883 55.300 0.076 0.000 1.069 35 M CB -0.308 32.323 32.600 0.051 0.000 1.469 35 M HN 0.170 nan 8.290 nan 0.000 0.494 36 A N 0.917 123.809 122.820 0.121 0.000 2.320 36 A HA 0.593 4.913 4.320 -0.001 0.000 0.334 36 A C -0.201 177.413 177.584 0.049 0.000 1.147 36 A CA -0.617 51.488 52.037 0.113 0.000 0.820 36 A CB 1.043 20.162 19.000 0.198 0.000 1.218 36 A HN 0.288 nan 8.150 nan 0.000 0.482 37 K N 2.344 122.761 120.400 0.028 0.000 2.478 37 K HA 0.369 4.688 4.320 -0.001 0.000 0.236 37 K C -2.684 173.929 176.600 0.021 0.000 1.021 37 K CA -1.328 54.956 56.287 -0.005 0.000 1.010 37 K CB 0.993 33.484 32.500 -0.015 0.000 1.331 37 K HN 0.472 nan 8.250 nan 0.000 0.470 38 P HA 0.029 nan 4.420 nan 0.000 0.271 38 P C -0.780 176.614 177.300 0.156 0.000 1.244 38 P CA -0.342 62.803 63.100 0.075 0.000 0.793 38 P CB 0.601 32.352 31.700 0.085 0.000 0.984 39 N N 0.281 119.063 118.700 0.137 0.000 2.284 39 N HA 0.435 5.174 4.740 -0.001 0.000 0.300 39 N C -1.032 174.556 175.510 0.130 0.000 1.047 39 N CA -0.586 52.565 53.050 0.169 0.000 0.821 39 N CB 1.316 39.864 38.487 0.103 0.000 1.337 39 N HN 0.341 nan 8.380 nan 0.000 0.482 40 M N 4.022 123.699 119.600 0.129 0.000 2.114 40 M HA 0.465 4.945 4.480 -0.001 0.000 0.332 40 M C -1.476 174.917 176.300 0.156 0.000 1.014 40 M CA -0.535 54.778 55.300 0.023 0.000 0.956 40 M CB 0.751 33.172 32.600 -0.298 0.000 1.551 40 M HN 0.438 nan 8.290 nan 0.000 0.427 41 I N 6.714 127.347 120.570 0.105 0.000 2.355 41 I HA 0.419 4.588 4.170 -0.001 0.000 0.288 41 I C -0.775 175.405 176.117 0.105 0.000 0.999 41 I CA -0.512 60.858 61.300 0.117 0.000 1.163 41 I CB 1.197 39.231 38.000 0.057 0.000 1.316 41 I HN 0.639 nan 8.210 nan 0.000 0.454 42 I N 5.843 126.511 120.570 0.162 0.000 2.433 42 I HA 0.496 4.666 4.170 -0.001 0.000 0.292 42 I C -0.099 176.075 176.117 0.095 0.000 1.001 42 I CA -0.217 61.158 61.300 0.124 0.000 1.119 42 I CB 2.013 40.118 38.000 0.174 0.000 1.289 42 I HN 0.620 nan 8.210 nan 0.000 0.438 43 S N 4.850 120.567 115.700 0.028 0.000 2.607 43 S HA 0.856 5.325 4.470 -0.001 0.000 0.273 43 S C -0.798 173.774 174.600 -0.048 0.000 1.148 43 S CA -0.811 57.391 58.200 0.003 0.000 0.833 43 S CB 2.272 65.466 63.200 -0.009 0.000 1.130 43 S HN 0.597 nan 8.310 nan 0.000 0.470 44 V N -1.197 118.691 119.914 -0.045 0.000 2.888 44 V HA 0.730 4.850 4.120 -0.001 0.000 0.309 44 V C -1.554 174.502 176.094 -0.063 0.000 1.114 44 V CA -0.762 61.492 62.300 -0.078 0.000 0.940 44 V CB 1.835 33.622 31.823 -0.060 0.000 1.021 44 V HN 0.986 nan 8.190 nan 0.000 0.426 45 N N 3.321 121.973 118.700 -0.081 0.000 2.577 45 N HA 0.553 5.293 4.740 -0.001 0.000 0.275 45 N C 0.446 175.917 175.510 -0.065 0.000 1.091 45 N CA 0.234 53.246 53.050 -0.062 0.000 0.843 45 N CB 1.918 40.368 38.487 -0.061 0.000 1.295 45 N HN 1.567 nan 8.380 nan 0.000 0.530 46 G N 3.194 111.964 108.800 -0.050 0.000 2.536 46 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.280 46 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.280 46 G C 0.226 175.092 174.900 -0.056 0.000 1.152 46 G CA 0.644 45.717 45.100 -0.045 0.000 0.970 46 G HN 0.645 nan 8.290 nan 0.000 0.549 47 D N 0.459 120.823 120.400 -0.060 0.000 2.342 47 D HA 0.347 4.986 4.640 -0.001 0.000 0.221 47 D C 0.689 176.920 176.300 -0.115 0.000 1.101 47 D CA 0.035 53.995 54.000 -0.068 0.000 0.837 47 D CB 0.439 41.212 40.800 -0.044 0.000 0.938 47 D HN 0.397 nan 8.370 nan 0.000 0.508 48 L N 1.372 122.510 121.223 -0.141 0.000 2.296 48 L HA 0.338 4.677 4.340 -0.001 0.000 0.286 48 L C -0.784 175.905 176.870 -0.303 0.000 1.023 48 L CA -0.793 53.918 54.840 -0.215 0.000 0.812 48 L CB 1.852 43.813 42.059 -0.163 0.000 1.223 48 L HN -0.215 nan 8.230 nan 0.000 0.421 49 V N 3.447 123.033 119.914 -0.547 0.000 2.547 49 V HA 0.656 4.776 4.120 -0.001 0.000 0.299 49 V C 0.037 175.728 176.094 -0.672 0.000 1.040 49 V CA -0.518 61.376 62.300 -0.677 0.000 0.913 49 V CB 1.822 33.027 31.823 -1.030 0.000 0.992 49 V HN 0.806 nan 8.190 nan 0.000 0.449 50 T N 5.168 119.511 114.554 -0.352 0.000 2.879 50 T HA 0.679 5.028 4.350 -0.001 0.000 0.290 50 T C -0.690 173.983 174.700 -0.045 0.000 0.993 50 T CA -0.163 61.833 62.100 -0.172 0.000 0.975 50 T CB 1.013 69.814 68.868 -0.111 0.000 0.981 50 T HN 0.430 nan 8.240 nan 0.000 0.439 51 I N 4.350 124.945 120.570 0.041 0.000 2.478 51 I HA 0.533 4.703 4.170 -0.001 0.000 0.287 51 I C -0.218 175.928 176.117 0.048 0.000 1.042 51 I CA -0.926 60.412 61.300 0.063 0.000 1.067 51 I CB 1.681 39.745 38.000 0.107 0.000 1.233 51 I HN 0.506 nan 8.210 nan 0.000 0.431 52 R N 3.530 124.048 120.500 0.032 0.000 2.574 52 R HA 0.707 5.046 4.340 -0.001 0.000 0.288 52 R C -1.166 175.147 176.300 0.022 0.000 1.004 52 R CA -0.702 55.414 56.100 0.025 0.000 0.895 52 R CB 1.959 32.270 30.300 0.019 0.000 1.191 52 R HN 0.570 nan 8.270 nan 0.000 0.444 53 S N 2.091 117.801 115.700 0.017 0.000 2.449 53 S HA 0.361 4.830 4.470 -0.001 0.000 0.310 53 S C -0.431 174.173 174.600 0.008 0.000 1.096 53 S CA -0.950 57.261 58.200 0.018 0.000 1.095 53 S CB 1.664 64.876 63.200 0.019 0.000 1.007 53 S HN 0.624 nan 8.310 nan 0.000 0.474 54 E N 1.754 121.961 120.200 0.012 0.000 2.283 54 E HA 0.653 5.002 4.350 -0.001 0.000 0.271 54 E C -0.443 176.139 176.600 -0.030 0.000 1.031 54 E CA -0.538 55.857 56.400 -0.008 0.000 0.868 54 E CB 1.820 31.524 29.700 0.006 0.000 1.094 54 E HN 0.638 nan 8.360 nan 0.000 0.401 55 S N -0.425 115.228 115.700 -0.078 0.000 2.552 55 S HA 0.150 4.619 4.470 -0.001 0.000 0.272 55 S C 0.186 174.698 174.600 -0.146 0.000 1.150 55 S CA -0.345 57.768 58.200 -0.145 0.000 0.849 55 S CB 0.984 64.002 63.200 -0.304 0.000 1.113 55 S HN 0.497 nan 8.310 nan 0.000 0.458 56 T N 1.117 115.627 114.554 -0.073 0.000 3.320 56 T HA 0.094 4.443 4.350 -0.001 0.000 0.262 56 T C 0.775 175.550 174.700 0.124 0.000 1.187 56 T CA 1.858 63.984 62.100 0.043 0.000 1.038 56 T CB -1.038 67.896 68.868 0.111 0.000 0.939 56 T HN 0.974 nan 8.240 nan 0.000 0.550 57 H N -2.620 116.467 119.070 0.029 0.000 1.718 57 H HA 0.448 5.003 4.556 -0.001 0.000 0.132 57 H C 0.013 175.358 175.328 0.028 0.000 1.127 57 H CA -0.691 55.373 56.048 0.027 0.000 0.969 57 H CB 0.065 29.843 29.762 0.027 0.000 0.595 57 H HN 0.090 nan 8.280 nan 0.000 0.274 58 K N 2.005 122.175 120.400 -0.383 0.000 2.234 58 K HA 0.383 4.702 4.320 -0.001 0.000 0.277 58 K C -1.274 175.246 176.600 -0.132 0.000 1.038 58 K CA -0.505 55.702 56.287 -0.133 0.000 0.888 58 K CB 0.612 33.079 32.500 -0.055 0.000 1.091 58 K HN 0.488 nan 8.250 nan 0.000 0.467 59 N N 2.848 121.520 118.700 -0.046 0.000 2.410 59 N HA 0.314 5.053 4.740 -0.001 0.000 0.287 59 N C -1.079 174.428 175.510 -0.004 0.000 1.044 59 N CA -0.500 52.532 53.050 -0.029 0.000 0.881 59 N CB 2.050 40.526 38.487 -0.019 0.000 1.405 59 N HN 0.759 nan 8.380 nan 0.000 0.490 60 T N -1.490 113.066 114.554 0.002 0.000 2.773 60 T HA 0.666 5.016 4.350 -0.001 0.000 0.278 60 T C -0.682 174.031 174.700 0.021 0.000 1.011 60 T CA -0.710 61.400 62.100 0.016 0.000 1.014 60 T CB 2.964 71.845 68.868 0.021 0.000 1.293 60 T HN 0.525 nan 8.240 nan 0.000 0.554 61 E N -0.185 120.034 120.200 0.032 0.000 2.431 61 E HA 0.490 4.839 4.350 -0.001 0.000 0.287 61 E C -1.791 174.843 176.600 0.057 0.000 1.032 61 E CA -1.001 55.421 56.400 0.037 0.000 0.839 61 E CB 1.784 31.497 29.700 0.021 0.000 1.218 61 E HN 0.913 nan 8.360 nan 0.000 0.424 62 I N -0.245 120.370 120.570 0.074 0.000 2.647 62 I HA 0.679 4.849 4.170 -0.001 0.000 0.295 62 I C -0.940 175.212 176.117 0.059 0.000 1.078 62 I CA -0.764 60.596 61.300 0.100 0.000 1.048 62 I CB 2.390 40.504 38.000 0.190 0.000 1.239 62 I HN 0.244 nan 8.210 nan 0.000 0.421 63 S N 5.406 121.085 115.700 -0.035 0.000 2.552 63 S HA 0.832 5.301 4.470 -0.001 0.000 0.314 63 S C -0.783 173.673 174.600 -0.240 0.000 1.099 63 S CA -0.535 57.576 58.200 -0.150 0.000 1.070 63 S CB 1.078 64.204 63.200 -0.124 0.000 0.998 63 S HN 0.631 nan 8.310 nan 0.000 0.474 64 F N 0.494 120.209 119.950 -0.392 0.000 2.789 64 F HA 0.753 5.279 4.527 -0.001 0.000 0.319 64 F C -1.211 174.438 175.800 -0.251 0.000 1.168 64 F CA -1.331 56.372 58.000 -0.496 0.000 0.934 64 F CB 1.067 39.547 39.000 -0.866 0.000 1.375 64 F HN 0.191 nan 8.300 nan 0.000 0.480 65 K N 1.102 121.523 120.400 0.036 0.000 2.318 65 K HA 0.570 4.889 4.320 -0.001 0.000 0.249 65 K C -1.574 175.172 176.600 0.243 0.000 0.942 65 K CA -1.067 55.236 56.287 0.026 0.000 0.808 65 K CB 2.326 34.832 32.500 0.009 0.000 1.189 65 K HN 0.442 nan 8.250 nan 0.000 0.428 66 L N 1.376 122.703 121.223 0.173 0.000 2.490 66 L HA 0.103 4.442 4.340 -0.001 0.000 0.274 66 L C 1.427 178.375 176.870 0.129 0.000 1.201 66 L CA 1.405 56.357 54.840 0.187 0.000 0.869 66 L CB -0.002 42.126 42.059 0.114 0.000 1.123 66 L HN 1.005 nan 8.230 nan 0.000 0.484 67 G N 2.650 111.520 108.800 0.117 0.000 2.187 67 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.261 67 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.261 67 G C -0.006 174.950 174.900 0.093 0.000 1.000 67 G CA 0.306 45.456 45.100 0.084 0.000 0.718 67 G HN 0.487 nan 8.290 nan 0.000 0.519 68 V N 0.316 120.311 119.914 0.136 0.000 2.407 68 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 68 V C 0.433 176.658 176.094 0.218 0.000 1.018 68 V CA -0.920 61.464 62.300 0.140 0.000 0.842 68 V CB 1.796 33.693 31.823 0.124 0.000 0.996 68 V HN 0.446 nan 8.190 nan 0.000 0.426 69 E N 4.344 124.638 120.200 0.157 0.000 2.392 69 E HA 0.419 4.769 4.350 -0.001 0.000 0.264 69 E C -1.046 175.692 176.600 0.230 0.000 1.024 69 E CA -0.190 56.292 56.400 0.136 0.000 0.903 69 E CB 0.672 30.396 29.700 0.039 0.000 0.963 69 E HN 0.569 nan 8.360 nan 0.000 0.432 70 F N 1.022 120.976 119.950 0.006 0.000 2.643 70 F HA 0.476 5.003 4.527 -0.001 0.000 0.314 70 F C -1.101 174.702 175.800 0.004 0.000 1.096 70 F CA -1.395 56.615 58.000 0.015 0.000 0.953 70 F CB 0.985 40.007 39.000 0.037 0.000 1.345 70 F HN 0.132 nan 8.300 nan 0.000 0.468 71 D N 1.643 122.096 120.400 0.088 0.000 2.225 71 D HA 0.273 4.913 4.640 -0.001 0.000 0.248 71 D C -0.991 175.334 176.300 0.042 0.000 1.096 71 D CA 0.156 54.148 54.000 -0.013 0.000 0.863 71 D CB 1.828 42.654 40.800 0.043 0.000 1.156 71 D HN 0.786 nan 8.370 nan 0.000 0.450 72 E N 2.285 122.434 120.200 -0.085 0.000 2.314 72 E HA 0.350 4.699 4.350 -0.001 0.000 0.272 72 E C -1.268 175.304 176.600 -0.048 0.000 0.884 72 E CA -0.712 55.676 56.400 -0.020 0.000 0.753 72 E CB 1.493 31.135 29.700 -0.097 0.000 1.213 72 E HN 0.189 nan 8.360 nan 0.000 0.432 73 I N 4.523 125.086 120.570 -0.012 0.000 2.359 73 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 73 I C 0.816 176.909 176.117 -0.041 0.000 1.018 73 I CA -0.392 60.886 61.300 -0.036 0.000 1.173 73 I CB 0.622 38.617 38.000 -0.009 0.000 1.326 73 I HN 0.685 nan 8.210 nan 0.000 0.462 74 T N 2.396 116.896 114.554 -0.090 0.000 2.701 74 T HA 0.305 4.654 4.350 -0.001 0.000 0.303 74 T C 1.453 176.128 174.700 -0.042 0.000 1.030 74 T CA 0.072 62.124 62.100 -0.079 0.000 1.010 74 T CB 1.146 69.926 68.868 -0.146 0.000 1.007 74 T HN 0.587 nan 8.240 nan 0.000 0.532 75 A N 0.788 123.598 122.820 -0.016 0.000 2.019 75 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 75 A C 1.912 179.501 177.584 0.009 0.000 1.164 75 A CA 1.456 53.500 52.037 0.011 0.000 0.644 75 A CB -0.790 18.232 19.000 0.037 0.000 0.805 75 A HN 0.974 nan 8.150 nan 0.000 0.449 76 D N -1.661 118.727 120.400 -0.020 0.000 2.325 76 D HA 0.012 4.652 4.640 -0.001 0.000 0.225 76 D C -0.665 175.607 176.300 -0.048 0.000 1.096 76 D CA 0.542 54.526 54.000 -0.028 0.000 0.844 76 D CB -0.297 40.475 40.800 -0.046 0.000 0.925 76 D HN 0.393 nan 8.370 nan 0.000 0.513 77 D N 0.542 120.910 120.400 -0.053 0.000 3.051 77 D HA -0.136 4.504 4.640 -0.001 0.000 0.218 77 D C -0.286 175.961 176.300 -0.088 0.000 1.129 77 D CA 0.369 54.337 54.000 -0.053 0.000 0.868 77 D CB -1.152 39.633 40.800 -0.024 0.000 1.100 77 D HN 0.439 nan 8.370 nan 0.000 0.429 78 R N 0.937 121.338 120.500 -0.164 0.000 2.312 78 R HA 0.300 4.639 4.340 -0.001 0.000 0.311 78 R C 0.588 176.759 176.300 -0.215 0.000 1.004 78 R CA -0.417 55.530 56.100 -0.255 0.000 0.902 78 R CB 1.560 31.527 30.300 -0.554 0.000 1.073 78 R HN -0.074 nan 8.270 nan 0.000 0.457 79 K N 4.290 124.612 120.400 -0.129 0.000 2.250 79 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 79 K C -0.375 176.184 176.600 -0.068 0.000 1.098 79 K CA -0.354 55.888 56.287 -0.074 0.000 0.916 79 K CB 0.403 32.894 32.500 -0.015 0.000 1.209 79 K HN 0.432 nan 8.250 nan 0.000 0.461 80 V N 0.345 120.183 119.914 -0.127 0.000 3.103 80 V HA 0.571 4.691 4.120 -0.001 0.000 0.318 80 V C -0.787 175.237 176.094 -0.116 0.000 1.114 80 V CA -1.118 61.131 62.300 -0.086 0.000 1.020 80 V CB 1.680 33.381 31.823 -0.203 0.000 1.085 80 V HN 0.526 nan 8.190 nan 0.000 0.446 81 K N 1.405 121.751 120.400 -0.089 0.000 2.307 81 K HA 0.656 4.975 4.320 -0.001 0.000 0.263 81 K C -0.639 175.796 176.600 -0.276 0.000 0.973 81 K CA -0.152 56.028 56.287 -0.179 0.000 0.846 81 K CB 1.760 34.210 32.500 -0.082 0.000 1.100 81 K HN 0.831 nan 8.250 nan 0.000 0.438 82 S N 2.241 117.587 115.700 -0.590 0.000 2.593 82 S HA 0.595 5.064 4.470 -0.001 0.000 0.297 82 S C -1.093 173.222 174.600 -0.475 0.000 1.112 82 S CA -0.707 57.106 58.200 -0.645 0.000 1.043 82 S CB 0.960 63.552 63.200 -1.012 0.000 1.054 82 S HN 0.515 nan 8.310 nan 0.000 0.516 83 I N 3.104 123.549 120.570 -0.208 0.000 2.571 83 I HA 0.523 4.692 4.170 -0.001 0.000 0.286 83 I C -1.713 174.372 176.117 -0.053 0.000 1.134 83 I CA -0.335 60.935 61.300 -0.049 0.000 1.052 83 I CB 0.823 38.804 38.000 -0.031 0.000 1.237 83 I HN 0.582 nan 8.210 nan 0.000 0.435 84 I N 7.037 127.584 120.570 -0.038 0.000 2.404 84 I HA 0.614 4.783 4.170 -0.001 0.000 0.293 84 I C -0.183 175.929 176.117 -0.009 0.000 0.992 84 I CA -0.450 60.784 61.300 -0.111 0.000 1.149 84 I CB 2.114 39.880 38.000 -0.390 0.000 1.315 84 I HN 0.671 nan 8.210 nan 0.000 0.446 85 T N 2.871 117.417 114.554 -0.015 0.000 2.901 85 T HA 0.559 4.908 4.350 -0.001 0.000 0.293 85 T C -0.862 173.842 174.700 0.005 0.000 1.084 85 T CA -0.794 61.315 62.100 0.016 0.000 1.008 85 T CB 2.115 70.993 68.868 0.015 0.000 1.170 85 T HN 0.277 nan 8.240 nan 0.000 0.509 86 L N 1.921 123.159 121.223 0.026 0.000 2.314 86 L HA 0.499 4.839 4.340 -0.001 0.000 0.275 86 L C -1.131 175.763 176.870 0.040 0.000 1.068 86 L CA -0.232 54.629 54.840 0.034 0.000 0.894 86 L CB -0.276 41.816 42.059 0.055 0.000 1.275 86 L HN 0.667 nan 8.230 nan 0.000 0.432 87 D N 4.219 124.640 120.400 0.034 0.000 2.456 87 D HA 0.520 5.159 4.640 -0.001 0.000 0.219 87 D C 0.672 176.998 176.300 0.044 0.000 1.126 87 D CA 0.500 54.520 54.000 0.033 0.000 0.890 87 D CB 0.835 41.648 40.800 0.022 0.000 1.025 87 D HN 0.713 nan 8.370 nan 0.000 0.511 88 G N 2.519 111.346 108.800 0.045 0.000 2.325 88 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.274 88 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.274 88 G C 1.151 176.090 174.900 0.065 0.000 0.921 88 G CA 0.379 45.507 45.100 0.047 0.000 1.340 88 G HN 1.105 nan 8.290 nan 0.000 0.447 89 G N -1.196 107.658 108.800 0.090 0.000 2.186 89 G HA2 0.166 4.125 3.960 -0.001 0.000 0.266 89 G HA3 0.166 4.125 3.960 -0.001 0.000 0.266 89 G C 0.661 175.693 174.900 0.221 0.000 0.982 89 G CA 1.459 46.636 45.100 0.128 0.000 0.670 89 G HN 2.502 nan 8.290 nan 0.000 0.533 90 A N -0.335 122.596 122.820 0.185 0.000 2.371 90 A HA 0.778 5.097 4.320 -0.001 0.000 0.311 90 A C -0.044 177.578 177.584 0.063 0.000 1.068 90 A CA -0.650 51.503 52.037 0.194 0.000 0.744 90 A CB 1.200 20.260 19.000 0.100 0.000 1.239 90 A HN 0.642 nan 8.150 nan 0.000 0.435 91 L N 2.935 124.104 121.223 -0.089 0.000 2.342 91 L HA 0.287 4.627 4.340 -0.001 0.000 0.285 91 L C -0.722 176.068 176.870 -0.132 0.000 1.095 91 L CA -0.366 54.328 54.840 -0.243 0.000 0.843 91 L CB 0.849 42.574 42.059 -0.557 0.000 1.201 91 L HN 0.452 nan 8.230 nan 0.000 0.445 92 V N 4.466 124.331 119.914 -0.081 0.000 2.328 92 V HA 0.251 4.370 4.120 -0.001 0.000 0.278 92 V C 0.067 176.117 176.094 -0.074 0.000 1.021 92 V CA -0.512 61.753 62.300 -0.058 0.000 0.838 92 V CB 1.381 33.189 31.823 -0.025 0.000 0.999 92 V HN 0.726 nan 8.190 nan 0.000 0.447 93 Q N 4.140 123.889 119.800 -0.084 0.000 2.293 93 Q HA 0.683 5.022 4.340 -0.001 0.000 0.261 93 Q C -1.669 174.297 176.000 -0.057 0.000 0.960 93 Q CA -0.509 55.235 55.803 -0.099 0.000 0.882 93 Q CB 2.166 30.824 28.738 -0.134 0.000 1.275 93 Q HN 0.567 nan 8.270 nan 0.000 0.445 94 V N 4.324 124.204 119.914 -0.058 0.000 2.444 94 V HA 0.326 4.445 4.120 -0.001 0.000 0.294 94 V C -0.675 175.401 176.094 -0.030 0.000 1.022 94 V CA -0.719 61.570 62.300 -0.019 0.000 0.850 94 V CB 1.595 33.413 31.823 -0.008 0.000 0.992 94 V HN 0.829 nan 8.190 nan 0.000 0.426 95 Q N 4.273 124.092 119.800 0.032 0.000 2.293 95 Q HA 0.634 4.974 4.340 -0.001 0.000 0.261 95 Q C -0.726 175.429 176.000 0.259 0.000 0.960 95 Q CA -0.712 55.123 55.803 0.053 0.000 0.882 95 Q CB 2.302 31.032 28.738 -0.012 0.000 1.275 95 Q HN 0.794 nan 8.270 nan 0.000 0.445 96 K N 1.316 121.868 120.400 0.254 0.000 2.482 96 K HA 0.716 5.036 4.320 -0.001 0.000 0.251 96 K C -1.475 175.368 176.600 0.406 0.000 0.936 96 K CA -0.981 55.486 56.287 0.300 0.000 0.791 96 K CB 1.627 34.175 32.500 0.080 0.000 1.213 96 K HN 0.695 nan 8.250 nan 0.000 0.428 97 W N 0.790 122.059 121.300 -0.052 0.000 3.800 97 W HA 0.334 4.994 4.660 -0.001 0.000 0.299 97 W C -1.472 175.025 176.519 -0.038 0.000 1.231 97 W CA -0.823 56.494 57.345 -0.046 0.000 1.232 97 W CB 0.654 30.086 29.460 -0.047 0.000 1.291 97 W HN 0.663 nan 8.180 nan 0.000 0.514 98 D N 2.901 123.234 120.400 -0.111 0.000 2.689 98 D HA -0.142 4.498 4.640 -0.001 0.000 0.237 98 D C 1.436 177.562 176.300 -0.291 0.000 1.148 98 D CA 2.673 56.561 54.000 -0.188 0.000 0.656 98 D CB -1.302 39.407 40.800 -0.152 0.000 1.050 98 D HN 1.741 nan 8.370 nan 0.000 0.426 99 G N -0.935 107.720 108.800 -0.242 0.000 2.245 99 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.264 99 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.264 99 G C 0.477 175.190 174.900 -0.312 0.000 0.985 99 G CA 1.077 46.043 45.100 -0.225 0.000 0.625 99 G HN 0.555 nan 8.290 nan 0.000 0.536 100 K N 0.166 120.233 120.400 -0.555 0.000 2.210 100 K HA 0.756 5.075 4.320 -0.001 0.000 0.236 100 K C 0.137 176.371 176.600 -0.609 0.000 1.016 100 K CA 0.007 55.890 56.287 -0.673 0.000 0.913 100 K CB 1.718 33.582 32.500 -1.060 0.000 1.141 100 K HN 0.703 nan 8.250 nan 0.000 0.462 101 S N -0.665 114.805 115.700 -0.383 0.000 2.542 101 S HA 0.358 4.827 4.470 -0.001 0.000 0.276 101 S C -1.145 173.538 174.600 0.139 0.000 1.148 101 S CA -0.843 57.345 58.200 -0.021 0.000 0.886 101 S CB 1.877 65.073 63.200 -0.008 0.000 1.109 101 S HN 0.534 nan 8.310 nan 0.000 0.458 102 T N 1.159 115.897 114.554 0.306 0.000 2.906 102 T HA 0.799 5.148 4.350 -0.001 0.000 0.295 102 T C -1.279 173.526 174.700 0.174 0.000 1.075 102 T CA -0.250 62.012 62.100 0.270 0.000 1.005 102 T CB 1.901 70.996 68.868 0.379 0.000 1.136 102 T HN 0.832 nan 8.240 nan 0.000 0.498 103 T N 3.480 118.117 114.554 0.138 0.000 2.841 103 T HA 0.635 4.984 4.350 -0.001 0.000 0.285 103 T C -0.892 173.833 174.700 0.041 0.000 0.991 103 T CA -0.382 61.759 62.100 0.068 0.000 0.966 103 T CB 0.758 69.653 68.868 0.045 0.000 0.962 103 T HN 0.413 nan 8.240 nan 0.000 0.438 104 I N 2.959 123.531 120.570 0.004 0.000 2.362 104 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 104 I C 0.070 176.158 176.117 -0.047 0.000 0.994 104 I CA -0.434 60.847 61.300 -0.031 0.000 1.158 104 I CB 1.550 39.529 38.000 -0.036 0.000 1.315 104 I HN 0.346 nan 8.210 nan 0.000 0.451 105 K N 6.706 127.079 120.400 -0.046 0.000 2.274 105 K HA 0.603 4.923 4.320 -0.001 0.000 0.262 105 K C -0.791 175.786 176.600 -0.039 0.000 0.961 105 K CA -0.722 55.542 56.287 -0.038 0.000 0.833 105 K CB 0.978 33.467 32.500 -0.018 0.000 1.102 105 K HN 0.514 nan 8.250 nan 0.000 0.436 106 R N 3.916 124.389 120.500 -0.045 0.000 2.343 106 R HA 0.310 4.649 4.340 -0.001 0.000 0.320 106 R C -0.931 175.458 176.300 0.149 0.000 0.956 106 R CA -0.783 55.309 56.100 -0.013 0.000 0.836 106 R CB 1.575 31.802 30.300 -0.121 0.000 1.151 106 R HN 0.647 nan 8.270 nan 0.000 0.450 107 K N 1.565 122.050 120.400 0.142 0.000 2.527 107 K HA 0.465 4.784 4.320 -0.001 0.000 0.260 107 K C -0.734 175.862 176.600 -0.006 0.000 0.937 107 K CA -1.218 55.155 56.287 0.142 0.000 0.826 107 K CB 1.781 34.326 32.500 0.075 0.000 1.359 107 K HN 0.129 nan 8.250 nan 0.000 0.434 108 R N 1.309 121.743 120.500 -0.108 0.000 2.539 108 R HA 0.219 4.558 4.340 -0.001 0.000 0.275 108 R C -0.733 175.527 176.300 -0.066 0.000 1.077 108 R CA -0.181 55.828 56.100 -0.152 0.000 1.097 108 R CB 0.294 30.456 30.300 -0.231 0.000 1.018 108 R HN 0.862 nan 8.270 nan 0.000 0.483 109 D N 1.086 121.462 120.400 -0.039 0.000 2.411 109 D HA 0.224 4.863 4.640 -0.001 0.000 0.239 109 D C 0.574 176.878 176.300 0.007 0.000 1.307 109 D CA 0.517 54.510 54.000 -0.013 0.000 0.930 109 D CB 0.584 41.380 40.800 -0.006 0.000 1.395 109 D HN 0.672 nan 8.370 nan 0.000 0.536 110 G N 4.129 112.933 108.800 0.006 0.000 2.557 110 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.292 110 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.292 110 G C 0.483 175.409 174.900 0.044 0.000 1.162 110 G CA 0.371 45.483 45.100 0.019 0.000 0.964 110 G HN 0.485 nan 8.290 nan 0.000 0.541 111 D N 1.933 122.374 120.400 0.067 0.000 2.388 111 D HA 0.406 5.045 4.640 -0.001 0.000 0.221 111 D C 0.693 177.118 176.300 0.208 0.000 1.133 111 D CA 0.493 54.563 54.000 0.117 0.000 0.831 111 D CB 0.465 41.311 40.800 0.077 0.000 0.962 111 D HN 0.294 nan 8.370 nan 0.000 0.502 112 K N -0.006 120.486 120.400 0.152 0.000 2.267 112 K HA 0.561 4.880 4.320 -0.001 0.000 0.246 112 K C -0.894 175.713 176.600 0.012 0.000 0.954 112 K CA -0.771 55.606 56.287 0.150 0.000 0.824 112 K CB 2.426 34.976 32.500 0.083 0.000 1.167 112 K HN -0.135 nan 8.250 nan 0.000 0.431 113 L N 2.101 123.269 121.223 -0.091 0.000 2.294 113 L HA 0.458 4.798 4.340 -0.001 0.000 0.283 113 L C -1.406 175.429 176.870 -0.059 0.000 1.015 113 L CA -0.642 54.022 54.840 -0.294 0.000 0.831 113 L CB 1.315 42.872 42.059 -0.837 0.000 1.217 113 L HN 0.349 nan 8.230 nan 0.000 0.420 114 V N 6.021 125.911 119.914 -0.040 0.000 2.407 114 V HA 0.459 4.579 4.120 -0.001 0.000 0.278 114 V C -0.248 175.847 176.094 0.002 0.000 1.037 114 V CA -0.506 61.795 62.300 0.001 0.000 0.900 114 V CB 1.650 33.468 31.823 -0.007 0.000 0.983 114 V HN 0.511 nan 8.190 nan 0.000 0.459 115 V N 5.236 125.162 119.914 0.021 0.000 2.495 115 V HA 0.570 4.690 4.120 -0.001 0.000 0.298 115 V C -0.134 175.937 176.094 -0.039 0.000 1.031 115 V CA -0.593 61.705 62.300 -0.004 0.000 0.871 115 V CB 1.675 33.524 31.823 0.043 0.000 0.988 115 V HN 0.959 nan 8.190 nan 0.000 0.432 119 M N 5.754 125.543 119.600 0.315 0.000 2.031 119 M HA 0.510 4.990 4.480 -0.001 0.000 0.273 119 M C -0.177 176.183 176.300 0.100 0.000 0.904 119 M CA -0.581 54.836 55.300 0.193 0.000 0.963 119 M CB 1.000 33.666 32.600 0.110 0.000 1.707 119 M HN 0.724 nan 8.290 nan 0.000 0.427 120 K N 3.139 123.578 120.400 0.065 0.000 5.029 120 K HA -0.184 4.135 4.320 -0.001 0.000 0.303 120 K C 0.608 177.230 176.600 0.036 0.000 0.753 120 K CA 1.038 57.344 56.287 0.032 0.000 0.889 120 K CB -2.436 30.064 32.500 0.001 0.000 1.950 120 K HN 1.466 nan 8.250 nan 0.000 0.390 121 G N 0.178 109.005 108.800 0.045 0.000 2.399 121 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.216 121 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.216 121 G C 0.119 175.055 174.900 0.060 0.000 1.096 121 G CA -0.186 44.939 45.100 0.042 0.000 0.650 121 G HN 0.669 nan 8.290 nan 0.000 0.512 122 V N 2.262 122.229 119.914 0.089 0.000 2.509 122 V HA 0.682 4.801 4.120 -0.001 0.000 0.284 122 V C 0.284 176.478 176.094 0.167 0.000 1.047 122 V CA 0.393 62.767 62.300 0.123 0.000 0.952 122 V CB 1.502 33.407 31.823 0.137 0.000 0.988 122 V HN 0.421 nan 8.190 nan 0.000 0.469 123 T N 3.228 117.853 114.554 0.118 0.000 2.886 123 T HA 0.471 4.820 4.350 -0.001 0.000 0.292 123 T C -0.480 174.245 174.700 0.041 0.000 1.012 123 T CA -0.446 61.691 62.100 0.063 0.000 0.982 123 T CB 1.697 70.582 68.868 0.030 0.000 1.018 123 T HN 0.672 nan 8.240 nan 0.000 0.451 124 S N 1.650 117.322 115.700 -0.047 0.000 2.513 124 S HA 0.737 5.206 4.470 -0.001 0.000 0.299 124 S C -0.780 173.778 174.600 -0.070 0.000 1.087 124 S CA -0.483 57.706 58.200 -0.018 0.000 1.012 124 S CB 1.025 64.241 63.200 0.026 0.000 1.044 124 S HN 0.653 nan 8.310 nan 0.000 0.485 125 T N 5.394 119.922 114.554 -0.042 0.000 2.812 125 T HA 0.565 4.915 4.350 -0.001 0.000 0.282 125 T C -0.956 173.686 174.700 -0.096 0.000 0.990 125 T CA -0.809 61.254 62.100 -0.062 0.000 0.960 125 T CB 0.835 69.680 68.868 -0.038 0.000 0.948 125 T HN 0.551 nan 8.240 nan 0.000 0.438 126 R N 2.358 122.790 120.500 -0.113 0.000 2.513 126 R HA 0.609 4.948 4.340 -0.001 0.000 0.301 126 R C -1.326 174.885 176.300 -0.148 0.000 0.968 126 R CA -0.753 55.233 56.100 -0.189 0.000 0.872 126 R CB 2.031 32.191 30.300 -0.234 0.000 1.177 126 R HN 0.362 nan 8.270 nan 0.000 0.444 127 V N 4.420 124.206 119.914 -0.215 0.000 2.398 127 V HA 0.396 4.516 4.120 -0.001 0.000 0.286 127 V C -0.701 175.256 176.094 -0.229 0.000 1.026 127 V CA -0.615 61.611 62.300 -0.124 0.000 0.868 127 V CB 0.912 32.693 31.823 -0.070 0.000 0.982 127 V HN 0.560 nan 8.190 nan 0.000 0.443 128 Y N 2.686 122.975 120.300 -0.018 0.000 2.602 128 Y HA 0.711 5.260 4.550 -0.001 0.000 0.330 128 Y C 0.431 176.450 175.900 0.198 0.000 1.114 128 Y CA -0.868 57.277 58.100 0.075 0.000 1.182 128 Y CB 1.724 40.211 38.460 0.045 0.000 1.305 128 Y HN 0.752 nan 8.280 nan 0.000 0.502 129 E N -0.295 120.217 120.200 0.520 0.000 2.392 129 E HA 0.465 4.814 4.350 -0.001 0.000 0.279 129 E C -1.362 175.454 176.600 0.359 0.000 0.964 129 E CA -1.226 55.443 56.400 0.448 0.000 0.777 129 E CB 1.487 31.306 29.700 0.199 0.000 1.249 129 E HN 0.470 nan 8.360 nan 0.000 0.449 130 R N 0.341 120.861 120.500 0.033 0.000 2.861 130 R HA 0.463 4.802 4.340 -0.001 0.000 0.268 130 R C -0.368 175.838 176.300 -0.157 0.000 1.027 130 R CA 0.816 56.705 56.100 -0.352 0.000 1.163 130 R CB 0.738 30.751 30.300 -0.477 0.000 1.060 130 R HN 0.665 nan 8.270 nan 0.000 0.483 131 A N 0.000 122.696 122.820 -0.206 0.000 2.254 131 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 131 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486