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 1q81_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.220 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 H N 1.841 120.898 119.070 -0.022 0.000 2.573 2 H HA 0.851 5.407 4.556 -0.000 0.000 0.351 2 H C -0.125 175.221 175.328 0.029 0.000 1.163 2 H CA -0.629 55.447 56.048 0.046 0.000 1.205 2 H CB 2.002 31.854 29.762 0.150 0.000 1.605 2 H HN 0.758 nan 8.280 nan 0.000 0.525 3 A N 3.532 126.474 122.820 0.204 0.000 2.253 3 A HA 0.349 4.669 4.320 -0.000 0.000 0.316 3 A C -0.634 177.021 177.584 0.118 0.000 1.327 3 A CA -0.518 51.581 52.037 0.103 0.000 0.917 3 A CB 0.011 19.044 19.000 0.055 0.000 1.162 3 A HN 0.551 nan 8.150 nan 0.000 0.535 4 L N 3.207 124.489 121.223 0.098 0.000 2.307 4 L HA 0.620 4.960 4.340 -0.000 0.000 0.282 4 L C -0.971 175.945 176.870 0.078 0.000 1.051 4 L CA -0.608 54.293 54.840 0.102 0.000 0.804 4 L CB 1.819 43.922 42.059 0.074 0.000 1.197 4 L HN 0.443 nan 8.230 nan 0.000 0.431 5 V N 3.561 123.524 119.914 0.082 0.000 2.610 5 V HA 0.166 4.286 4.120 -0.000 0.000 0.298 5 V C -0.243 175.907 176.094 0.093 0.000 1.067 5 V CA -0.671 61.676 62.300 0.079 0.000 0.894 5 V CB 1.684 33.536 31.823 0.049 0.000 1.015 5 V HN 0.772 nan 8.190 nan 0.000 0.432 6 Q N 3.741 123.603 119.800 0.104 0.000 2.289 6 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 6 Q C -0.078 175.988 176.000 0.109 0.000 1.029 6 Q CA 0.180 56.045 55.803 0.103 0.000 0.896 6 Q CB 0.921 29.705 28.738 0.077 0.000 1.182 6 Q HN 0.813 nan 8.270 nan 0.000 0.385 7 L N 3.207 124.501 121.223 0.118 0.000 2.701 7 L HA 0.319 4.659 4.340 -0.000 0.000 0.238 7 L C 0.304 177.247 176.870 0.122 0.000 1.106 7 L CA 0.050 54.959 54.840 0.115 0.000 0.898 7 L CB 0.436 42.534 42.059 0.065 0.000 1.188 7 L HN 0.554 nan 8.230 nan 0.000 0.508 8 R N -0.421 120.168 120.500 0.149 0.000 2.670 8 R HA 0.502 4.842 4.340 -0.000 0.000 0.289 8 R C 0.075 176.456 176.300 0.135 0.000 0.965 8 R CA -0.584 55.617 56.100 0.168 0.000 0.899 8 R CB 1.666 32.128 30.300 0.269 0.000 1.173 8 R HN -0.044 nan 8.270 nan 0.000 0.456 9 G N 0.438 109.293 108.800 0.091 0.000 2.684 9 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.255 9 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.255 9 G C 0.616 175.506 174.900 -0.018 0.000 1.219 9 G CA -0.309 44.808 45.100 0.029 0.000 0.901 9 G HN 0.841 nan 8.290 nan 0.000 0.548 10 E N -1.285 118.877 120.200 -0.063 0.000 2.230 10 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 10 E C 0.702 177.245 176.600 -0.094 0.000 0.987 10 E CA -0.102 56.231 56.400 -0.113 0.000 0.841 10 E CB -0.138 29.494 29.700 -0.114 0.000 0.783 10 E HN 0.134 nan 8.360 nan 0.000 0.481 11 V N 3.402 123.284 119.914 -0.054 0.000 2.557 11 V HA -0.121 3.999 4.120 -0.000 0.000 0.301 11 V C 0.342 176.408 176.094 -0.046 0.000 1.026 11 V CA 0.683 62.957 62.300 -0.044 0.000 1.137 11 V CB -0.265 31.545 31.823 -0.022 0.000 0.917 11 V HN 0.501 nan 8.190 nan 0.000 0.484 12 N N 0.890 119.552 118.700 -0.064 0.000 2.965 12 N HA -0.194 4.546 4.740 -0.000 0.000 0.232 12 N C 0.043 175.471 175.510 -0.135 0.000 0.913 12 N CA 1.629 54.631 53.050 -0.080 0.000 0.981 12 N CB -0.809 37.653 38.487 -0.042 0.000 1.077 12 N HN 0.914 nan 8.380 nan 0.000 0.589 13 M N 0.530 120.025 119.600 -0.175 0.000 2.188 13 M HA 0.338 4.818 4.480 -0.000 0.000 0.357 13 M C 0.319 176.456 176.300 -0.271 0.000 1.204 13 M CA -0.451 54.665 55.300 -0.307 0.000 1.095 13 M CB 0.910 33.121 32.600 -0.648 0.000 1.604 13 M HN -0.037 nan 8.290 nan 0.000 0.464 14 H N 2.875 121.873 119.070 -0.119 0.000 3.169 14 H HA -0.079 4.477 4.556 -0.000 0.000 0.331 14 H C 0.794 176.047 175.328 -0.124 0.000 1.054 14 H CA 1.138 57.134 56.048 -0.087 0.000 1.321 14 H CB 0.274 30.007 29.762 -0.047 0.000 1.223 14 H HN 0.853 nan 8.280 nan 0.000 0.601 15 T N 1.391 115.978 114.554 0.055 0.000 2.701 15 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 15 T C 1.591 176.271 174.700 -0.033 0.000 1.040 15 T CA 1.377 63.467 62.100 -0.016 0.000 1.147 15 T CB -0.185 68.678 68.868 -0.009 0.000 0.865 15 T HN 0.730 nan 8.240 nan 0.000 0.426 16 D N 1.523 121.913 120.400 -0.016 0.000 2.221 16 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 16 D C 1.939 178.207 176.300 -0.053 0.000 0.982 16 D CA 0.880 54.856 54.000 -0.039 0.000 0.857 16 D CB -0.610 40.163 40.800 -0.045 0.000 0.934 16 D HN 0.415 nan 8.370 nan 0.000 0.475 17 I N 0.089 120.628 120.570 -0.051 0.000 2.193 17 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 17 I C 2.868 178.893 176.117 -0.153 0.000 1.084 17 I CA 0.841 62.083 61.300 -0.096 0.000 1.365 17 I CB -0.482 37.424 38.000 -0.156 0.000 1.064 17 I HN 0.026 nan 8.210 nan 0.000 0.410 18 Q N 0.813 120.502 119.800 -0.186 0.000 2.135 18 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 18 Q C 1.627 177.535 176.000 -0.153 0.000 0.981 18 Q CA 1.774 57.461 55.803 -0.193 0.000 0.856 18 Q CB 0.070 28.701 28.738 -0.180 0.000 0.902 18 Q HN 0.453 nan 8.270 nan 0.000 0.425 19 D N -0.850 119.482 120.400 -0.114 0.000 2.149 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 19 D C 1.746 177.986 176.300 -0.101 0.000 0.972 19 D CA 1.370 55.313 54.000 -0.096 0.000 0.835 19 D CB -0.170 40.591 40.800 -0.066 0.000 0.966 19 D HN 0.234 nan 8.370 nan 0.000 0.476 20 T N 1.374 115.871 114.554 -0.095 0.000 2.708 20 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 20 T C 2.243 176.885 174.700 -0.096 0.000 1.037 20 T CA 0.496 62.545 62.100 -0.085 0.000 1.146 20 T CB -0.261 68.564 68.868 -0.071 0.000 0.865 20 T HN 0.119 nan 8.240 nan 0.000 0.435 21 L N 0.697 121.848 121.223 -0.121 0.000 2.042 21 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 21 L C 2.750 179.499 176.870 -0.201 0.000 1.076 21 L CA 1.572 56.331 54.840 -0.134 0.000 0.749 21 L CB -0.557 41.409 42.059 -0.154 0.000 0.893 21 L HN 0.367 nan 8.230 nan 0.000 0.432 22 E N -0.391 119.645 120.200 -0.273 0.000 2.153 22 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 22 E C 2.237 178.715 176.600 -0.202 0.000 0.988 22 E CA 1.133 57.270 56.400 -0.438 0.000 0.811 22 E CB -0.078 29.432 29.700 -0.317 0.000 0.746 22 E HN 0.523 nan 8.360 nan 0.000 0.466 23 M N 0.208 119.748 119.600 -0.101 0.000 2.394 23 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 23 M C 1.379 177.678 176.300 -0.002 0.000 1.073 23 M CA 0.878 56.157 55.300 -0.036 0.000 1.111 23 M CB 0.147 32.717 32.600 -0.051 0.000 1.401 23 M HN 0.066 nan 8.290 nan 0.000 0.448 24 L N 0.690 121.904 121.223 -0.015 0.000 2.688 24 L HA 0.117 4.457 4.340 -0.000 0.000 0.234 24 L C 0.165 177.062 176.870 0.045 0.000 1.192 24 L CA -0.268 54.601 54.840 0.048 0.000 0.984 24 L CB -0.677 41.409 42.059 0.044 0.000 1.232 24 L HN 0.407 nan 8.230 nan 0.000 0.465 25 N N 1.041 119.768 118.700 0.044 0.000 2.713 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 25 N C 0.093 175.698 175.510 0.158 0.000 1.117 25 N CA 1.295 54.429 53.050 0.141 0.000 0.770 25 N CB -1.175 37.396 38.487 0.139 0.000 1.137 25 N HN 0.594 nan 8.380 nan 0.000 0.566 26 I N -1.998 118.557 120.570 -0.024 0.000 2.377 26 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 26 I C 0.376 176.384 176.117 -0.183 0.000 0.987 26 I CA -0.509 60.830 61.300 0.065 0.000 1.185 26 I CB 1.233 39.273 38.000 0.066 0.000 1.341 26 I HN -0.091 nan 8.210 nan 0.000 0.455 27 H N 4.321 123.430 119.070 0.064 0.000 3.233 27 H HA 0.438 4.994 4.556 -0.000 0.000 0.263 27 H C -0.742 174.284 175.328 -0.503 0.000 1.168 27 H CA -0.195 55.755 56.048 -0.163 0.000 1.159 27 H CB 0.349 30.032 29.762 -0.131 0.000 1.593 27 H HN 0.575 nan 8.280 nan 0.000 0.580 28 H N -0.586 118.383 119.070 -0.170 0.000 2.961 28 H HA 0.257 4.813 4.556 -0.000 0.000 0.371 28 H C -0.423 174.745 175.328 -0.266 0.000 1.190 28 H CA -0.939 54.883 56.048 -0.377 0.000 1.138 28 H CB 2.125 31.383 29.762 -0.840 0.000 1.816 28 H HN -0.134 nan 8.280 nan 0.000 0.551 29 V N 2.545 122.444 119.914 -0.024 0.000 2.872 29 V HA -0.142 3.978 4.120 -0.000 0.000 0.307 29 V C 0.790 176.918 176.094 0.058 0.000 1.072 29 V CA 0.477 62.794 62.300 0.028 0.000 1.148 29 V CB 0.118 31.963 31.823 0.036 0.000 0.954 29 V HN 0.913 nan 8.190 nan 0.000 0.490 30 N N 0.470 119.237 118.700 0.111 0.000 2.936 30 N HA -0.191 4.549 4.740 -0.000 0.000 0.236 30 N C 0.171 175.828 175.510 0.244 0.000 0.930 30 N CA 1.265 54.403 53.050 0.147 0.000 0.966 30 N CB -1.473 37.079 38.487 0.108 0.000 1.090 30 N HN 0.913 nan 8.380 nan 0.000 0.592 31 H N -0.345 118.773 119.070 0.080 0.000 2.610 31 H HA 0.425 4.981 4.556 -0.000 0.000 0.336 31 H C 0.238 175.603 175.328 0.062 0.000 1.087 31 H CA -0.022 56.074 56.048 0.079 0.000 1.405 31 H CB 1.300 31.136 29.762 0.124 0.000 1.460 31 H HN 0.332 nan 8.280 nan 0.000 0.538 32 C N 3.724 123.087 119.300 0.105 0.000 2.507 32 C HA 0.603 5.063 4.460 -0.000 0.000 0.319 32 C C 0.102 175.114 174.990 0.037 0.000 1.208 32 C CA -0.181 58.877 59.018 0.066 0.000 1.619 32 C CB 1.437 29.202 27.740 0.042 0.000 2.230 32 C HN 0.850 nan 8.230 nan 0.000 0.492 33 T N 3.945 118.525 114.554 0.043 0.000 2.901 33 T HA 0.649 4.999 4.350 -0.000 0.000 0.293 33 T C -1.434 173.275 174.700 0.016 0.000 1.084 33 T CA -0.519 61.598 62.100 0.027 0.000 1.008 33 T CB 1.119 70.014 68.868 0.045 0.000 1.170 33 T HN 0.731 nan 8.240 nan 0.000 0.509 34 L N 3.064 124.281 121.223 -0.011 0.000 2.298 34 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 34 L C -0.396 176.416 176.870 -0.098 0.000 1.013 34 L CA -1.131 53.687 54.840 -0.037 0.000 0.824 34 L CB 1.561 43.590 42.059 -0.051 0.000 1.221 34 L HN 0.372 nan 8.230 nan 0.000 0.418 35 V N 5.498 125.340 119.914 -0.121 0.000 2.487 35 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 35 V C -2.374 173.490 176.094 -0.384 0.000 1.028 35 V CA -2.134 59.972 62.300 -0.323 0.000 0.860 35 V CB 2.439 34.142 31.823 -0.201 0.000 0.991 35 V HN 0.479 nan 8.190 nan 0.000 0.427 36 P HA 0.173 nan 4.420 nan 0.000 0.269 36 P C -0.837 176.294 177.300 -0.281 0.000 1.215 36 P CA 0.104 62.963 63.100 -0.401 0.000 0.780 36 P CB 0.356 31.821 31.700 -0.392 0.000 0.898 37 E N 1.347 121.438 120.200 -0.181 0.000 1.963 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.274 37 E C -0.466 176.130 176.600 -0.007 0.000 1.061 37 E CA -0.011 56.331 56.400 -0.097 0.000 0.847 37 E CB 0.185 29.783 29.700 -0.170 0.000 1.083 37 E HN 0.408 nan 8.360 nan 0.000 0.402 38 T N 0.949 115.553 114.554 0.084 0.000 2.883 38 T HA 0.116 4.466 4.350 -0.000 0.000 0.296 38 T C 0.546 175.310 174.700 0.108 0.000 1.117 38 T CA -0.855 61.311 62.100 0.109 0.000 1.006 38 T CB 1.648 70.626 68.868 0.183 0.000 1.191 38 T HN 0.214 nan 8.240 nan 0.000 0.508 39 D N 1.119 121.560 120.400 0.067 0.000 2.104 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 39 D C 2.224 178.541 176.300 0.028 0.000 0.994 39 D CA 1.524 55.549 54.000 0.042 0.000 0.830 39 D CB -0.266 40.547 40.800 0.023 0.000 0.959 39 D HN 0.610 nan 8.370 nan 0.000 0.452 40 A N 0.002 122.828 122.820 0.009 0.000 1.933 40 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 40 A C 1.981 179.493 177.584 -0.120 0.000 1.175 40 A CA 1.125 53.117 52.037 -0.076 0.000 0.628 40 A CB -0.879 18.042 19.000 -0.132 0.000 0.814 40 A HN 0.283 nan 8.150 nan 0.000 0.444 41 Y N -1.343 118.946 120.300 -0.017 0.000 2.475 41 Y HA 0.052 4.602 4.550 -0.000 0.000 0.289 41 Y C 2.572 178.452 175.900 -0.033 0.000 1.121 41 Y CA 1.104 59.190 58.100 -0.024 0.000 1.257 41 Y CB 0.019 38.470 38.460 -0.016 0.000 1.026 41 Y HN 0.236 nan 8.280 nan 0.000 0.555 42 R N -0.129 120.447 120.500 0.126 0.000 2.073 42 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 42 R C 2.485 178.789 176.300 0.007 0.000 1.120 42 R CA 1.216 57.354 56.100 0.063 0.000 0.967 42 R CB -0.664 29.677 30.300 0.069 0.000 0.862 42 R HN 0.406 nan 8.270 nan 0.000 0.436 43 G N 0.660 109.460 108.800 -0.001 0.000 2.442 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 43 G C 1.405 176.281 174.900 -0.040 0.000 1.141 43 G CA 0.916 46.002 45.100 -0.023 0.000 0.763 43 G HN 0.239 nan 8.290 nan 0.000 0.554 44 M N 0.543 120.115 119.600 -0.047 0.000 2.156 44 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 44 M C 2.800 179.062 176.300 -0.064 0.000 1.067 44 M CA 1.356 56.624 55.300 -0.054 0.000 1.131 44 M CB -0.381 32.181 32.600 -0.064 0.000 1.368 44 M HN 0.220 nan 8.290 nan 0.000 0.416 45 V N -1.503 118.352 119.914 -0.099 0.000 2.667 45 V HA -0.006 4.114 4.120 -0.000 0.000 0.252 45 V C 2.286 178.228 176.094 -0.253 0.000 1.065 45 V CA 1.515 63.670 62.300 -0.241 0.000 1.083 45 V CB -1.335 30.202 31.823 -0.477 0.000 0.692 45 V HN 0.322 nan 8.190 nan 0.000 0.468 46 A N 0.731 123.462 122.820 -0.149 0.000 1.898 46 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 46 A C 2.381 179.953 177.584 -0.020 0.000 1.181 46 A CA 2.040 54.033 52.037 -0.072 0.000 0.620 46 A CB -0.631 18.351 19.000 -0.030 0.000 0.819 46 A HN 0.614 nan 8.150 nan 0.000 0.442 47 K N -0.425 119.966 120.400 -0.017 0.000 2.097 47 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 47 K C 1.402 178.042 176.600 0.068 0.000 1.049 47 K CA 1.604 57.901 56.287 0.016 0.000 0.933 47 K CB -0.153 32.342 32.500 -0.008 0.000 0.717 47 K HN 0.225 nan 8.250 nan 0.000 0.442 48 V N 2.062 122.000 119.914 0.041 0.000 3.541 48 V HA -0.125 3.995 4.120 -0.000 0.000 0.267 48 V C 1.882 178.069 176.094 0.155 0.000 1.213 48 V CA 0.766 63.130 62.300 0.107 0.000 1.149 48 V CB -0.486 31.351 31.823 0.023 0.000 0.822 48 V HN 0.489 nan 8.190 nan 0.000 0.462 49 N N 1.594 120.337 118.700 0.072 0.000 2.187 49 N HA -0.255 4.485 4.740 -0.000 0.000 0.194 49 N C 1.129 176.705 175.510 0.110 0.000 1.002 49 N CA 2.046 55.160 53.050 0.107 0.000 0.882 49 N CB -0.007 38.538 38.487 0.098 0.000 1.003 49 N HN 0.530 nan 8.380 nan 0.000 0.443 50 D N -1.404 119.021 120.400 0.042 0.000 2.350 50 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 50 D C 0.304 176.297 176.300 -0.512 0.000 1.031 50 D CA 0.267 54.116 54.000 -0.252 0.000 0.861 50 D CB -0.067 40.475 40.800 -0.430 0.000 0.926 50 D HN 0.364 nan 8.370 nan 0.000 0.520 51 F N 0.031 119.997 119.950 0.027 0.000 2.729 51 F HA 0.241 4.768 4.527 -0.000 0.000 0.315 51 F C 0.479 176.295 175.800 0.028 0.000 1.102 51 F CA -0.363 57.645 58.000 0.014 0.000 1.204 51 F CB 0.776 39.776 39.000 0.000 0.000 1.052 51 F HN -0.295 nan 8.300 nan 0.000 0.551 52 V N -0.176 119.858 119.914 0.200 0.000 3.164 52 V HA 0.906 5.026 4.120 -0.000 0.000 0.313 52 V C -1.212 174.988 176.094 0.176 0.000 1.188 52 V CA -1.033 61.371 62.300 0.173 0.000 1.058 52 V CB 2.216 34.139 31.823 0.167 0.000 1.110 52 V HN -0.039 nan 8.190 nan 0.000 0.453 53 A N 1.933 124.843 122.820 0.149 0.000 2.402 53 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 53 A C -1.099 176.509 177.584 0.039 0.000 1.051 53 A CA -0.380 51.675 52.037 0.030 0.000 0.716 53 A CB 0.972 19.872 19.000 -0.165 0.000 1.223 53 A HN 1.184 nan 8.150 nan 0.000 0.425 54 F N 0.970 120.827 119.950 -0.155 0.000 2.814 54 F HA 0.995 5.522 4.527 -0.000 0.000 0.353 54 F C 0.364 176.063 175.800 -0.168 0.000 1.177 54 F CA -0.617 57.293 58.000 -0.150 0.000 1.036 54 F CB 1.065 39.995 39.000 -0.117 0.000 1.455 54 F HN 1.505 nan 8.300 nan 0.000 0.520 55 G N 0.253 108.979 108.800 -0.123 0.000 2.347 55 G HA2 0.210 4.170 3.960 -0.000 0.000 0.321 55 G HA3 0.210 4.170 3.960 -0.000 0.000 0.321 55 G C -2.195 172.826 174.900 0.202 0.000 1.412 55 G CA -0.930 44.056 45.100 -0.190 0.000 0.990 55 G HN 1.051 nan 8.290 nan 0.000 0.637 56 E N 1.408 121.801 120.200 0.321 0.000 2.152 56 E HA 0.497 4.847 4.350 -0.000 0.000 0.285 56 E C -1.927 174.733 176.600 0.099 0.000 1.043 56 E CA -1.755 54.791 56.400 0.242 0.000 0.839 56 E CB 1.170 30.980 29.700 0.182 0.000 1.069 56 E HN 0.295 nan 8.360 nan 0.000 0.399 57 P HA 0.046 nan 4.420 nan 0.000 0.279 57 P C -0.805 176.510 177.300 0.025 0.000 1.252 57 P CA -0.579 62.541 63.100 0.034 0.000 0.811 57 P CB 1.352 33.066 31.700 0.024 0.000 1.035 58 S N 0.668 116.383 115.700 0.024 0.000 2.548 58 S HA 0.047 4.517 4.470 -0.000 0.000 0.277 58 S C 1.475 176.091 174.600 0.026 0.000 1.315 58 S CA -0.199 58.017 58.200 0.026 0.000 1.050 58 S CB 1.015 64.231 63.200 0.026 0.000 0.918 58 S HN 0.492 nan 8.310 nan 0.000 0.497 59 Q N 2.141 121.963 119.800 0.036 0.000 2.103 59 Q HA -0.294 4.046 4.340 -0.000 0.000 0.213 59 Q C 1.671 177.693 176.000 0.038 0.000 1.008 59 Q CA 2.789 58.621 55.803 0.048 0.000 0.879 59 Q CB -0.500 28.289 28.738 0.084 0.000 0.946 59 Q HN 0.920 nan 8.270 nan 0.000 0.413 60 E N -0.775 119.445 120.200 0.034 0.000 2.013 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 60 E C 2.139 178.750 176.600 0.019 0.000 1.018 60 E CA 1.880 58.295 56.400 0.026 0.000 0.834 60 E CB -0.528 29.186 29.700 0.022 0.000 0.770 60 E HN 0.462 nan 8.360 nan 0.000 0.459 61 T N 2.172 116.736 114.554 0.016 0.000 2.653 61 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 61 T C 1.888 176.593 174.700 0.007 0.000 1.035 61 T CA 1.351 63.458 62.100 0.012 0.000 1.154 61 T CB -0.425 68.451 68.868 0.013 0.000 0.862 61 T HN 0.028 nan 8.240 nan 0.000 0.441 62 L N 1.373 122.601 121.223 0.008 0.000 2.043 62 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 62 L C 2.283 179.152 176.870 -0.002 0.000 1.075 62 L CA 1.809 56.649 54.840 -0.001 0.000 0.752 62 L CB -0.816 41.240 42.059 -0.005 0.000 0.891 62 L HN 0.312 nan 8.230 nan 0.000 0.432 63 E N -1.300 118.904 120.200 0.007 0.000 2.058 63 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 63 E C 1.919 178.521 176.600 0.004 0.000 0.997 63 E CA 1.892 58.298 56.400 0.010 0.000 0.801 63 E CB -0.207 29.506 29.700 0.020 0.000 0.746 63 E HN 0.581 nan 8.360 nan 0.000 0.450 64 T N 0.834 115.390 114.554 0.003 0.000 2.622 64 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 64 T C 2.109 176.803 174.700 -0.010 0.000 1.047 64 T CA 1.414 63.513 62.100 -0.003 0.000 1.159 64 T CB -0.433 68.434 68.868 -0.002 0.000 0.863 64 T HN -0.022 nan 8.240 nan 0.000 0.422 65 V N 1.442 121.350 119.914 -0.010 0.000 2.332 65 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 65 V C 2.543 178.620 176.094 -0.029 0.000 1.055 65 V CA 1.476 63.766 62.300 -0.017 0.000 1.038 65 V CB -0.730 31.086 31.823 -0.011 0.000 0.651 65 V HN 0.410 nan 8.190 nan 0.000 0.450 66 L N -0.252 120.955 121.223 -0.027 0.000 1.989 66 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 66 L C 2.732 179.575 176.870 -0.044 0.000 1.071 66 L CA 1.814 56.632 54.840 -0.037 0.000 0.749 66 L CB -0.749 41.295 42.059 -0.024 0.000 0.890 66 L HN 0.389 nan 8.230 nan 0.000 0.431 67 A N -1.272 121.533 122.820 -0.026 0.000 1.877 67 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 67 A C 2.397 179.956 177.584 -0.042 0.000 1.186 67 A CA 2.540 54.563 52.037 -0.024 0.000 0.620 67 A CB -0.929 18.067 19.000 -0.006 0.000 0.822 67 A HN 0.404 nan 8.150 nan 0.000 0.443 68 T N -2.013 112.517 114.554 -0.039 0.000 2.942 68 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 68 T C 1.473 176.139 174.700 -0.056 0.000 1.062 68 T CA 1.098 63.172 62.100 -0.044 0.000 1.139 68 T CB -0.124 68.723 68.868 -0.036 0.000 0.883 68 T HN 0.344 nan 8.240 nan 0.000 0.468 69 R N 0.362 120.824 120.500 -0.062 0.000 2.572 69 R HA 0.502 4.842 4.340 -0.000 0.000 0.370 69 R C 0.238 176.474 176.300 -0.107 0.000 1.005 69 R CA -0.139 55.916 56.100 -0.075 0.000 1.146 69 R CB 0.089 30.357 30.300 -0.053 0.000 1.390 69 R HN 0.327 nan 8.270 nan 0.000 0.553 70 A N 1.242 123.987 122.820 -0.125 0.000 2.304 70 A HA 0.507 4.827 4.320 -0.000 0.000 0.271 70 A C -0.246 177.197 177.584 -0.235 0.000 1.091 70 A CA 0.017 51.955 52.037 -0.165 0.000 0.812 70 A CB 0.766 19.667 19.000 -0.164 0.000 1.056 70 A HN 0.172 nan 8.150 nan 0.000 0.489 71 E N 0.439 120.482 120.200 -0.260 0.000 2.390 71 E HA 0.397 4.747 4.350 -0.000 0.000 0.277 71 E C -2.906 173.492 176.600 -0.337 0.000 0.939 71 E CA -1.922 54.295 56.400 -0.305 0.000 0.769 71 E CB 2.251 31.832 29.700 -0.198 0.000 1.251 71 E HN 0.385 nan 8.360 nan 0.000 0.450 72 P HA 0.043 nan 4.420 nan 0.000 0.275 72 P C 0.553 177.798 177.300 -0.091 0.000 1.228 72 P CA -0.395 62.556 63.100 -0.248 0.000 0.786 72 P CB 0.584 32.188 31.700 -0.159 0.000 0.927 73 L N 0.900 122.115 121.223 -0.013 0.000 2.369 73 L HA -0.168 4.172 4.340 -0.000 0.000 0.220 73 L C 0.464 177.329 176.870 -0.009 0.000 1.119 73 L CA 2.048 56.887 54.840 -0.000 0.000 0.780 73 L CB -0.773 41.306 42.059 0.032 0.000 0.906 73 L HN 0.502 nan 8.230 nan 0.000 0.442 74 E N -2.197 117.996 120.200 -0.011 0.000 2.388 74 E HA 0.513 4.863 4.350 -0.000 0.000 0.289 74 E C -0.242 176.350 176.600 -0.013 0.000 0.944 74 E CA -0.062 56.332 56.400 -0.010 0.000 0.792 74 E CB 1.376 31.081 29.700 0.008 0.000 1.239 74 E HN 0.042 nan 8.360 nan 0.000 0.412 75 G N 2.354 111.140 108.800 -0.023 0.000 2.612 75 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G C -0.107 174.763 174.900 -0.049 0.000 1.274 75 G CA -0.435 44.652 45.100 -0.021 0.000 0.849 75 G HN 0.583 nan 8.290 nan 0.000 0.595 76 D N 0.408 120.786 120.400 -0.037 0.000 2.183 76 D HA 0.185 4.825 4.640 -0.000 0.000 0.203 76 D C 2.077 178.328 176.300 -0.082 0.000 0.969 76 D CA 1.453 55.422 54.000 -0.052 0.000 0.842 76 D CB -0.328 40.456 40.800 -0.027 0.000 0.957 76 D HN 1.294 nan 8.370 nan 0.000 0.484 77 A N 1.694 124.477 122.820 -0.062 0.000 2.573 77 A HA -0.175 4.145 4.320 -0.000 0.000 0.264 77 A C -0.255 177.186 177.584 -0.238 0.000 0.934 77 A CA 0.552 52.539 52.037 -0.083 0.000 0.956 77 A CB -0.028 18.965 19.000 -0.011 0.000 0.798 77 A HN -0.016 nan 8.150 nan 0.000 0.439 78 D N 1.642 121.953 120.400 -0.148 0.000 2.312 78 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 78 D C 0.023 176.166 176.300 -0.261 0.000 1.150 78 D CA -0.026 53.874 54.000 -0.167 0.000 0.870 78 D CB 1.160 41.930 40.800 -0.050 0.000 1.153 78 D HN 0.251 nan 8.370 nan 0.000 0.457 79 V N 3.968 123.663 119.914 -0.366 0.000 2.352 79 V HA 0.146 4.266 4.120 -0.000 0.000 0.253 79 V C 0.141 176.221 176.094 -0.024 0.000 1.083 79 V CA -0.393 61.698 62.300 -0.347 0.000 0.993 79 V CB -0.249 31.316 31.823 -0.430 0.000 1.111 79 V HN 0.488 nan 8.190 nan 0.000 0.490 80 D N 1.715 122.201 120.400 0.142 0.000 2.467 80 D HA 0.297 4.937 4.640 -0.000 0.000 0.245 80 D C 0.698 177.116 176.300 0.198 0.000 1.038 80 D CA -0.901 53.179 54.000 0.132 0.000 1.038 80 D CB 0.805 41.668 40.800 0.105 0.000 1.278 80 D HN 0.098 nan 8.370 nan 0.000 0.564 81 D N -0.092 120.390 120.400 0.136 0.000 2.160 81 D HA -0.273 4.367 4.640 -0.000 0.000 0.189 81 D C 1.479 177.868 176.300 0.148 0.000 1.003 81 D CA 1.881 55.959 54.000 0.130 0.000 0.846 81 D CB -0.038 40.813 40.800 0.085 0.000 0.949 81 D HN 0.764 nan 8.370 nan 0.000 0.446 82 E N -0.251 120.026 120.200 0.130 0.000 2.049 82 E HA -0.227 4.122 4.350 -0.000 0.000 0.198 82 E C 2.180 178.854 176.600 0.125 0.000 1.007 82 E CA 1.501 57.960 56.400 0.099 0.000 0.809 82 E CB -0.387 29.365 29.700 0.087 0.000 0.749 82 E HN 0.373 nan 8.360 nan 0.000 0.450 83 W N 0.773 122.125 121.300 0.087 0.000 2.301 83 W HA -0.327 4.333 4.660 0.000 0.000 0.325 83 W C 2.176 178.808 176.519 0.189 0.000 1.250 83 W CA 2.477 59.928 57.345 0.175 0.000 1.261 83 W CB -0.644 28.899 29.460 0.139 0.000 1.157 83 W HN 0.008 nan 8.180 nan 0.000 0.473 84 V N 1.229 121.431 119.914 0.479 0.000 2.252 84 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 84 V C 2.461 178.630 176.094 0.124 0.000 1.056 84 V CA 2.604 65.122 62.300 0.364 0.000 1.022 84 V CB -2.052 29.954 31.823 0.305 0.000 0.641 84 V HN 0.405 nan 8.190 nan 0.000 0.445 85 A N -0.286 122.580 122.820 0.077 0.000 1.851 85 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 85 A C 2.089 179.608 177.584 -0.109 0.000 1.195 85 A CA 1.917 53.957 52.037 0.006 0.000 0.622 85 A CB -0.620 18.385 19.000 0.007 0.000 0.831 85 A HN 0.639 nan 8.150 nan 0.000 0.444 86 E N -1.463 118.612 120.200 -0.208 0.000 2.515 86 E HA -0.111 4.239 4.350 -0.000 0.000 0.201 86 E C 0.829 177.001 176.600 -0.714 0.000 1.071 86 E CA 0.545 56.703 56.400 -0.402 0.000 0.880 86 E CB -0.053 29.384 29.700 -0.439 0.000 0.828 86 E HN 0.723 nan 8.360 nan 0.000 0.540 87 H N -1.542 117.274 119.070 -0.424 0.000 3.207 87 H HA 0.164 4.720 4.556 -0.000 0.000 0.237 87 H C 0.543 175.715 175.328 -0.260 0.000 0.959 87 H CA 0.477 56.208 56.048 -0.530 0.000 1.091 87 H CB 1.040 30.016 29.762 -1.309 0.000 1.447 87 H HN -0.042 nan 8.280 nan 0.000 0.477 88 T N 1.123 115.671 114.554 -0.010 0.000 2.937 88 T HA 0.118 4.468 4.350 -0.000 0.000 0.283 88 T C 0.757 175.499 174.700 0.070 0.000 1.012 88 T CA -0.623 61.553 62.100 0.128 0.000 0.997 88 T CB 1.606 70.661 68.868 0.311 0.000 1.136 88 T HN 0.038 nan 8.240 nan 0.000 0.551 89 D N -0.358 120.066 120.400 0.040 0.000 2.310 89 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 89 D C 0.318 176.365 176.300 -0.422 0.000 0.965 89 D CA 1.237 55.090 54.000 -0.245 0.000 0.879 89 D CB -0.060 40.492 40.800 -0.414 0.000 0.921 89 D HN 0.459 nan 8.370 nan 0.000 0.510 90 Y N 0.940 121.263 120.300 0.039 0.000 2.344 90 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 90 Y C 1.579 177.496 175.900 0.029 0.000 1.330 90 Y CA -0.684 57.443 58.100 0.044 0.000 1.479 90 Y CB 0.580 39.082 38.460 0.071 0.000 1.428 90 Y HN -0.271 nan 8.280 nan 0.000 0.544 91 D N -0.672 119.832 120.400 0.173 0.000 2.392 91 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 91 D C -0.462 175.900 176.300 0.103 0.000 1.046 91 D CA 0.716 54.772 54.000 0.093 0.000 0.865 91 D CB 0.309 41.141 40.800 0.053 0.000 0.969 91 D HN 0.646 nan 8.370 nan 0.000 0.509 92 D N -0.986 119.499 120.400 0.141 0.000 2.725 92 D HA 0.076 4.716 4.640 -0.000 0.000 0.292 92 D C 0.991 177.364 176.300 0.122 0.000 1.288 92 D CA -0.677 53.394 54.000 0.118 0.000 0.784 92 D CB 0.639 41.487 40.800 0.081 0.000 1.308 92 D HN -0.212 nan 8.370 nan 0.000 0.429 93 I N 0.335 120.966 120.570 0.101 0.000 2.145 93 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 93 I C 2.250 178.398 176.117 0.052 0.000 1.075 93 I CA 1.814 63.159 61.300 0.075 0.000 1.332 93 I CB -0.371 37.664 38.000 0.059 0.000 1.033 93 I HN 0.338 nan 8.210 nan 0.000 0.410 94 S N 0.639 116.374 115.700 0.059 0.000 2.370 94 S HA -0.170 4.299 4.470 -0.000 0.000 0.226 94 S C 2.088 176.739 174.600 0.086 0.000 1.033 94 S CA 1.478 59.716 58.200 0.062 0.000 1.011 94 S CB -0.791 62.439 63.200 0.051 0.000 0.852 94 S HN 0.682 nan 8.310 nan 0.000 0.457 95 G N 1.301 110.163 108.800 0.104 0.000 2.432 95 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 95 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 95 G C 1.365 176.264 174.900 -0.002 0.000 1.135 95 G CA 0.821 46.025 45.100 0.173 0.000 0.767 95 G HN 0.411 nan 8.290 nan 0.000 0.550 96 L N 1.328 122.461 121.223 -0.151 0.000 2.023 96 L HA 0.299 4.639 4.340 -0.000 0.000 0.205 96 L C 3.058 179.774 176.870 -0.256 0.000 1.073 96 L CA 2.015 56.581 54.840 -0.456 0.000 0.745 96 L CB -1.033 40.908 42.059 -0.196 0.000 0.900 96 L HN 0.215 nan 8.230 nan 0.000 0.435 97 A N -0.648 122.123 122.820 -0.083 0.000 1.903 97 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 97 A C 2.333 179.907 177.584 -0.017 0.000 1.191 97 A CA 2.284 54.300 52.037 -0.035 0.000 0.638 97 A CB -1.381 17.630 19.000 0.018 0.000 0.823 97 A HN 0.567 nan 8.150 nan 0.000 0.451 98 F N 0.787 120.686 119.950 -0.086 0.000 2.134 98 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 98 F C 2.528 178.288 175.800 -0.066 0.000 1.097 98 F CA 1.215 59.185 58.000 -0.050 0.000 1.264 98 F CB -0.435 38.561 39.000 -0.007 0.000 1.001 98 F HN 0.252 nan 8.300 nan 0.000 0.479 99 A N 0.632 123.408 122.820 -0.073 0.000 1.933 99 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 99 A C 2.297 179.758 177.584 -0.206 0.000 1.175 99 A CA 1.829 53.782 52.037 -0.140 0.000 0.628 99 A CB -1.134 17.698 19.000 -0.281 0.000 0.814 99 A HN 0.500 nan 8.150 nan 0.000 0.444 100 L N -0.912 120.184 121.223 -0.211 0.000 2.005 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 100 L C 2.627 179.384 176.870 -0.189 0.000 1.072 100 L CA 1.187 55.927 54.840 -0.168 0.000 0.744 100 L CB -0.669 41.309 42.059 -0.135 0.000 0.895 100 L HN 0.356 nan 8.230 nan 0.000 0.433 101 L N -0.090 121.001 121.223 -0.220 0.000 2.012 101 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 101 L C 2.567 179.260 176.870 -0.295 0.000 1.073 101 L CA 1.759 56.459 54.840 -0.233 0.000 0.748 101 L CB -0.521 41.406 42.059 -0.220 0.000 0.891 101 L HN 0.386 nan 8.230 nan 0.000 0.431 102 S N -1.084 114.349 115.700 -0.445 0.000 2.660 102 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 102 S C 0.392 174.861 174.600 -0.218 0.000 0.963 102 S CA -0.167 57.801 58.200 -0.386 0.000 0.932 102 S CB -0.516 62.329 63.200 -0.592 0.000 0.775 102 S HN 0.483 nan 8.310 nan 0.000 0.531 103 E N 0.206 120.292 120.200 -0.189 0.000 2.222 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.189 103 E C 0.292 176.846 176.600 -0.076 0.000 1.415 103 E CA 0.644 56.967 56.400 -0.127 0.000 0.689 103 E CB -1.205 28.421 29.700 -0.123 0.000 1.107 103 E HN 0.623 nan 8.360 nan 0.000 0.350 104 E N -0.207 119.961 120.200 -0.054 0.000 2.465 104 E HA 0.124 4.474 4.350 -0.000 0.000 0.209 104 E C 0.308 176.941 176.600 0.054 0.000 0.951 104 E CA 1.075 57.485 56.400 0.016 0.000 0.997 104 E CB 1.035 30.773 29.700 0.063 0.000 1.025 104 E HN 0.261 nan 8.360 nan 0.000 0.500 105 T N -1.683 112.887 114.554 0.027 0.000 2.671 105 T HA 0.557 4.907 4.350 -0.000 0.000 0.300 105 T C -1.456 173.244 174.700 0.000 0.000 1.238 105 T CA -0.087 62.043 62.100 0.050 0.000 1.020 105 T CB 1.003 69.949 68.868 0.130 0.000 1.503 105 T HN 0.088 nan 8.240 nan 0.000 0.497 106 T N 0.050 114.616 114.554 0.021 0.000 2.883 106 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 106 T C 1.399 176.112 174.700 0.021 0.000 1.117 106 T CA -0.876 61.225 62.100 0.002 0.000 1.006 106 T CB 1.030 69.904 68.868 0.010 0.000 1.191 106 T HN 0.449 nan 8.240 nan 0.000 0.508 107 L N 0.278 121.505 121.223 0.007 0.000 2.043 107 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 107 L C 3.172 180.072 176.870 0.050 0.000 1.075 107 L CA 1.456 56.309 54.840 0.021 0.000 0.752 107 L CB -0.567 41.490 42.059 -0.002 0.000 0.891 107 L HN 0.676 nan 8.230 nan 0.000 0.432 108 R N 0.080 120.607 120.500 0.046 0.000 2.070 108 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 108 R C 2.156 178.500 176.300 0.074 0.000 1.138 108 R CA 1.603 57.737 56.100 0.057 0.000 0.936 108 R CB -0.512 29.819 30.300 0.052 0.000 0.839 108 R HN 0.450 nan 8.270 nan 0.000 0.429 109 E N 0.548 120.791 120.200 0.072 0.000 2.233 109 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 109 E C 1.205 177.872 176.600 0.111 0.000 1.004 109 E CA 0.964 57.415 56.400 0.084 0.000 0.819 109 E CB 0.066 29.817 29.700 0.084 0.000 0.738 109 E HN 0.314 nan 8.360 nan 0.000 0.478 110 Q N -0.729 119.150 119.800 0.132 0.000 2.201 110 Q HA 0.153 4.493 4.340 -0.000 0.000 0.217 110 Q C 0.659 176.786 176.000 0.212 0.000 0.860 110 Q CA 0.406 56.318 55.803 0.182 0.000 0.984 110 Q CB 1.026 29.894 28.738 0.217 0.000 1.095 110 Q HN 0.347 nan 8.270 nan 0.000 0.477 111 G N 1.151 110.048 108.800 0.162 0.000 2.246 111 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 111 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 111 G C -0.214 174.802 174.900 0.194 0.000 1.055 111 G CA 0.188 45.393 45.100 0.175 0.000 0.851 111 G HN 0.307 nan 8.290 nan 0.000 0.500 112 L N -0.298 120.993 121.223 0.113 0.000 2.354 112 L HA 0.646 4.986 4.340 -0.000 0.000 0.264 112 L C 0.911 177.776 176.870 -0.009 0.000 1.008 112 L CA -1.004 53.848 54.840 0.019 0.000 0.819 112 L CB 2.062 44.117 42.059 -0.006 0.000 1.339 112 L HN 0.189 nan 8.230 nan 0.000 0.420 113 S N 1.775 117.443 115.700 -0.053 0.000 2.525 113 S HA 0.114 4.584 4.470 -0.000 0.000 0.285 113 S C -1.615 172.968 174.600 -0.028 0.000 1.283 113 S CA -0.924 57.252 58.200 -0.041 0.000 1.072 113 S CB 0.663 63.820 63.200 -0.072 0.000 0.867 113 S HN 0.372 nan 8.310 nan 0.000 0.492 114 P HA 0.019 nan 4.420 nan 0.000 0.226 114 P C -0.176 177.126 177.300 0.003 0.000 1.146 114 P CA 0.826 63.935 63.100 0.014 0.000 0.773 114 P CB -0.079 31.649 31.700 0.047 0.000 0.772 115 T N 0.724 115.266 114.554 -0.020 0.000 2.779 115 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 115 T C -0.082 174.542 174.700 -0.126 0.000 0.987 115 T CA -0.523 61.544 62.100 -0.055 0.000 0.966 115 T CB 0.978 69.813 68.868 -0.054 0.000 0.933 115 T HN -0.140 nan 8.240 nan 0.000 0.442 116 L N 4.080 125.236 121.223 -0.111 0.000 2.259 116 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 116 L C 0.759 177.526 176.870 -0.171 0.000 1.051 116 L CA -0.618 54.151 54.840 -0.118 0.000 0.824 116 L CB 0.472 42.494 42.059 -0.061 0.000 1.206 116 L HN 0.440 nan 8.230 nan 0.000 0.429 117 R N 4.744 125.090 120.500 -0.257 0.000 2.609 117 R HA 0.298 4.638 4.340 -0.000 0.000 0.271 117 R C -0.327 175.943 176.300 -0.049 0.000 1.403 117 R CA -0.242 55.680 56.100 -0.298 0.000 1.138 117 R CB -0.064 30.036 30.300 -0.334 0.000 1.142 117 R HN 0.545 nan 8.270 nan 0.000 0.559 118 L N 1.395 122.635 121.223 0.028 0.000 2.472 118 L HA 0.167 4.507 4.340 -0.000 0.000 0.260 118 L C 0.831 177.774 176.870 0.123 0.000 1.209 118 L CA -0.321 54.564 54.840 0.075 0.000 0.817 118 L CB 0.131 42.236 42.059 0.076 0.000 1.106 118 L HN 0.510 nan 8.230 nan 0.000 0.479 119 H N 1.027 120.110 119.070 0.021 0.000 2.508 119 H HA 0.334 4.890 4.556 -0.000 0.000 0.344 119 H C -2.414 172.925 175.328 0.019 0.000 1.192 119 H CA -1.716 54.342 56.048 0.017 0.000 1.290 119 H CB 1.635 31.398 29.762 0.002 0.000 1.571 119 H HN 0.258 nan 8.280 nan 0.000 0.555 120 P HA 0.020 nan 4.420 nan 0.000 0.266 120 P C -2.578 174.755 177.300 0.056 0.000 1.195 120 P CA -0.809 62.197 63.100 -0.156 0.000 0.768 120 P CB 0.150 31.673 31.700 -0.295 0.000 0.838 121 P HA -0.006 nan 4.420 nan 0.000 0.266 121 P C -0.419 176.910 177.300 0.049 0.000 1.215 121 P CA 0.277 63.411 63.100 0.056 0.000 0.763 121 P CB 0.509 32.231 31.700 0.037 0.000 0.806 122 R N 2.815 123.363 120.500 0.080 0.000 2.421 122 R HA 0.324 4.664 4.340 -0.000 0.000 0.305 122 R C 1.342 177.660 176.300 0.030 0.000 1.039 122 R CA 0.309 56.445 56.100 0.059 0.000 1.003 122 R CB -0.694 29.633 30.300 0.044 0.000 0.959 122 R HN 0.842 nan 8.270 nan 0.000 0.427 123 G N 1.256 110.066 108.800 0.016 0.000 2.213 123 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 123 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 123 G C 0.489 175.387 174.900 -0.002 0.000 0.991 123 G CA -0.011 45.095 45.100 0.010 0.000 0.629 123 G HN 1.225 nan 8.290 nan 0.000 0.517 124 G N -0.078 108.703 108.800 -0.031 0.000 2.764 124 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 124 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 124 G C 0.013 174.910 174.900 -0.005 0.000 1.258 124 G CA 0.522 45.565 45.100 -0.095 0.000 0.846 124 G HN 2.040 nan 8.290 nan 0.000 0.596 125 H N -0.160 118.932 119.070 0.037 0.000 2.408 125 H HA 0.474 5.030 4.556 -0.000 0.000 0.345 125 H C 0.207 175.560 175.328 0.041 0.000 1.547 125 H CA -0.110 55.965 56.048 0.045 0.000 1.447 125 H CB 1.169 30.962 29.762 0.052 0.000 1.686 125 H HN 0.372 nan 8.280 nan 0.000 0.625 126 D N -0.293 120.246 120.400 0.232 0.000 2.324 126 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 126 D C 0.701 177.046 176.300 0.075 0.000 1.095 126 D CA 0.982 55.051 54.000 0.114 0.000 0.871 126 D CB 0.062 40.889 40.800 0.046 0.000 0.906 126 D HN 0.796 nan 8.370 nan 0.000 0.522 127 G N 0.351 109.180 108.800 0.048 0.000 2.674 127 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 127 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 127 G C 0.190 174.974 174.900 -0.194 0.000 1.195 127 G CA -0.396 44.701 45.100 -0.006 0.000 0.776 127 G HN 0.205 nan 8.290 nan 0.000 0.654 128 V N -2.099 117.729 119.914 -0.143 0.000 3.177 128 V HA 0.492 4.612 4.120 -0.000 0.000 0.342 128 V C 1.213 177.216 176.094 -0.153 0.000 1.379 128 V CA 0.746 62.949 62.300 -0.162 0.000 1.191 128 V CB 0.082 31.842 31.823 -0.105 0.000 1.167 128 V HN 0.662 nan 8.190 nan 0.000 0.471 129 K N -0.329 119.965 120.400 -0.177 0.000 2.374 129 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 129 K C -0.235 175.972 176.600 -0.655 0.000 1.040 129 K CA -0.088 55.977 56.287 -0.369 0.000 1.085 129 K CB 0.495 32.769 32.500 -0.377 0.000 0.873 129 K HN 0.566 nan 8.250 nan 0.000 0.539 130 H N 0.169 119.191 119.070 -0.079 0.000 2.961 130 H HA 0.269 4.825 4.556 -0.000 0.000 0.371 130 H C -2.681 172.597 175.328 -0.082 0.000 1.190 130 H CA -1.954 54.050 56.048 -0.073 0.000 1.138 130 H CB 2.202 31.929 29.762 -0.059 0.000 1.816 130 H HN -0.123 nan 8.280 nan 0.000 0.551 131 P HA 0.057 nan 4.420 nan 0.000 0.279 131 P C 0.941 178.213 177.300 -0.047 0.000 1.282 131 P CA -0.409 62.681 63.100 -0.017 0.000 0.788 131 P CB 1.555 33.243 31.700 -0.020 0.000 1.139 132 V N 0.837 120.675 119.914 -0.126 0.000 2.233 132 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 132 V C 2.428 178.443 176.094 -0.132 0.000 1.050 132 V CA 2.143 64.324 62.300 -0.199 0.000 1.010 132 V CB -1.414 30.182 31.823 -0.378 0.000 0.637 132 V HN 0.588 nan 8.190 nan 0.000 0.444 133 K N -0.359 119.975 120.400 -0.110 0.000 2.520 133 K HA -0.195 4.125 4.320 -0.000 0.000 0.197 133 K C 1.490 178.052 176.600 -0.064 0.000 1.044 133 K CA 1.193 57.432 56.287 -0.080 0.000 0.938 133 K CB -0.121 32.344 32.500 -0.060 0.000 0.767 133 K HN 0.543 nan 8.250 nan 0.000 0.481 134 E N -0.974 119.191 120.200 -0.058 0.000 2.624 134 E HA 0.071 4.421 4.350 -0.000 0.000 0.210 134 E C 0.368 176.907 176.600 -0.103 0.000 0.997 134 E CA 0.039 56.398 56.400 -0.068 0.000 0.999 134 E CB 0.896 30.588 29.700 -0.014 0.000 1.040 134 E HN 0.390 nan 8.360 nan 0.000 0.469 135 G N 0.541 109.291 108.800 -0.083 0.000 2.179 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 135 G C 0.534 175.409 174.900 -0.042 0.000 0.977 135 G CA -0.023 45.031 45.100 -0.076 0.000 0.641 135 G HN 0.469 nan 8.290 nan 0.000 0.533 136 G N -1.292 107.501 108.800 -0.013 0.000 2.543 136 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 136 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 136 G C 0.431 175.307 174.900 -0.040 0.000 1.310 136 G CA 0.541 45.652 45.100 0.018 0.000 1.025 136 G HN 0.420 nan 8.290 nan 0.000 0.502 137 Q N -1.414 118.353 119.800 -0.055 0.000 2.219 137 Q HA 0.321 4.661 4.340 -0.000 0.000 0.209 137 Q C 0.397 176.451 176.000 0.090 0.000 0.854 137 Q CA -0.066 55.735 55.803 -0.002 0.000 0.960 137 Q CB -0.091 28.581 28.738 -0.110 0.000 1.116 137 Q HN 0.426 nan 8.270 nan 0.000 0.500 138 L N -0.470 120.763 121.223 0.016 0.000 2.399 138 L HA 0.697 5.037 4.340 -0.000 0.000 0.265 138 L C 0.915 177.831 176.870 0.077 0.000 1.089 138 L CA -0.059 54.809 54.840 0.047 0.000 0.802 138 L CB 0.984 43.021 42.059 -0.038 0.000 1.180 138 L HN 0.315 nan 8.230 nan 0.000 0.454 139 G N 1.135 110.022 108.800 0.146 0.000 2.632 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.224 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.224 139 G C -0.614 174.218 174.900 -0.112 0.000 1.341 139 G CA -0.361 44.837 45.100 0.163 0.000 0.880 139 G HN 0.745 nan 8.290 nan 0.000 0.566 140 K N 0.436 120.520 120.400 -0.527 0.000 2.326 140 K HA 0.417 4.737 4.320 -0.000 0.000 0.275 140 K C 0.225 176.552 176.600 -0.455 0.000 1.018 140 K CA -0.173 55.387 56.287 -1.212 0.000 0.962 140 K CB 0.094 32.116 32.500 -0.797 0.000 0.953 140 K HN 0.614 nan 8.250 nan 0.000 0.475 141 H N 1.349 120.052 119.070 -0.612 0.000 2.710 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.361 141 H C -0.749 174.454 175.328 -0.208 0.000 1.175 141 H CA -1.091 54.773 56.048 -0.307 0.000 1.206 141 H CB 1.724 31.351 29.762 -0.225 0.000 1.750 141 H HN 0.651 nan 8.280 nan 0.000 0.553 142 D N 0.042 120.428 120.400 -0.023 0.000 2.344 142 D HA 0.024 4.664 4.640 -0.000 0.000 0.244 142 D C 0.888 177.200 176.300 0.020 0.000 1.134 142 D CA 0.085 54.075 54.000 -0.017 0.000 0.930 142 D CB 1.428 42.213 40.800 -0.025 0.000 1.175 142 D HN 0.461 nan 8.370 nan 0.000 0.437 143 T N 0.724 115.291 114.554 0.022 0.000 2.788 143 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 143 T C 1.574 176.293 174.700 0.030 0.000 1.044 143 T CA 1.292 63.411 62.100 0.032 0.000 1.139 143 T CB -0.034 68.854 68.868 0.033 0.000 0.867 143 T HN 0.518 nan 8.240 nan 0.000 0.454 144 E N 0.427 120.641 120.200 0.024 0.000 2.204 144 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 144 E C 2.344 178.966 176.600 0.037 0.000 0.989 144 E CA 0.927 57.341 56.400 0.024 0.000 0.824 144 E CB -0.339 29.369 29.700 0.014 0.000 0.756 144 E HN 0.517 nan 8.360 nan 0.000 0.477 145 G N 1.505 110.334 108.800 0.048 0.000 2.394 145 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 145 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 145 G C 1.576 176.579 174.900 0.172 0.000 1.176 145 G CA 0.380 45.544 45.100 0.106 0.000 0.786 145 G HN 0.207 nan 8.290 nan 0.000 0.533 146 I N 1.479 122.110 120.570 0.101 0.000 2.226 146 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 146 I C 2.213 178.333 176.117 0.004 0.000 1.100 146 I CA 1.382 62.677 61.300 -0.009 0.000 1.374 146 I CB -0.679 37.305 38.000 -0.027 0.000 1.057 146 I HN 0.103 nan 8.210 nan 0.000 0.413 147 D N 0.975 121.390 120.400 0.025 0.000 2.092 147 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 147 D C 1.848 178.164 176.300 0.026 0.000 0.994 147 D CA 1.250 55.264 54.000 0.022 0.000 0.828 147 D CB -0.243 40.571 40.800 0.024 0.000 0.963 147 D HN 0.284 nan 8.370 nan 0.000 0.450 148 D N -0.034 120.389 120.400 0.038 0.000 2.116 148 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 148 D C 2.160 178.488 176.300 0.047 0.000 0.998 148 D CA 0.584 54.610 54.000 0.042 0.000 0.836 148 D CB -0.336 40.495 40.800 0.051 0.000 0.951 148 D HN 0.127 nan 8.370 nan 0.000 0.449 149 L N 0.948 122.203 121.223 0.052 0.000 1.976 149 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 149 L C 2.409 179.299 176.870 0.033 0.000 1.071 149 L CA 1.395 56.264 54.840 0.048 0.000 0.746 149 L CB -0.804 41.261 42.059 0.011 0.000 0.890 149 L HN -0.001 nan 8.230 nan 0.000 0.432 150 L N -0.615 120.616 121.223 0.014 0.000 2.012 150 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 150 L C 2.547 179.429 176.870 0.021 0.000 1.073 150 L CA 1.823 56.672 54.840 0.015 0.000 0.748 150 L CB -0.622 41.441 42.059 0.005 0.000 0.891 150 L HN 0.360 nan 8.230 nan 0.000 0.431 151 E N -0.303 119.909 120.200 0.019 0.000 2.153 151 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 151 E C 2.224 178.835 176.600 0.019 0.000 0.988 151 E CA 1.012 57.421 56.400 0.015 0.000 0.811 151 E CB -0.118 29.590 29.700 0.014 0.000 0.746 151 E HN 0.502 nan 8.360 nan 0.000 0.466 152 A N 0.436 123.275 122.820 0.032 0.000 2.015 152 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 152 A C 1.841 179.460 177.584 0.058 0.000 1.163 152 A CA 0.969 53.031 52.037 0.040 0.000 0.646 152 A CB -0.101 18.930 19.000 0.051 0.000 0.806 152 A HN 0.154 nan 8.150 nan 0.000 0.448 153 M N 0.212 119.851 119.600 0.064 0.000 2.475 153 M HA 0.130 4.610 4.480 -0.000 0.000 0.283 153 M C 0.957 177.298 176.300 0.069 0.000 1.165 153 M CA -0.278 55.082 55.300 0.099 0.000 0.976 153 M CB 0.025 32.681 32.600 0.093 0.000 1.428 153 M HN 0.394 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 154 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535