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 1p3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPIYDS LDAVRRAALV DATA SEQUENCE NLVFQIGETG AAGFTNSLRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL 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 0.000 175.726 176.300 -0.956 0.000 1.140 1 M CA 0.000 54.765 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.768 32.600 -1.387 0.000 1.302 2 N N 2.253 120.474 118.700 -0.799 0.000 3.020 2 N HA 0.462 5.199 4.740 -0.005 0.000 0.248 2 N C -0.091 175.252 175.510 -0.278 0.000 1.480 2 N CA -0.692 52.132 53.050 -0.377 0.000 0.874 2 N CB 0.250 38.689 38.487 -0.080 0.000 1.433 2 N HN 0.533 nan 8.380 nan 0.000 0.530 3 I N -0.183 120.346 120.570 -0.068 0.000 2.194 3 I HA -0.053 4.114 4.170 -0.005 0.000 0.246 3 I C 1.139 177.113 176.117 -0.239 0.000 1.093 3 I CA 1.512 62.719 61.300 -0.155 0.000 1.355 3 I CB -0.514 37.356 38.000 -0.215 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.979 120.858 119.950 -0.118 0.000 2.084 4 F HA -0.162 4.362 4.527 -0.004 0.000 0.296 4 F C 2.537 178.387 175.800 0.082 0.000 1.111 4 F CA 1.936 59.927 58.000 -0.015 0.000 1.224 4 F CB -0.785 38.188 39.000 -0.044 0.000 0.991 4 F HN 0.093 nan 8.300 nan 0.000 0.471 5 E N -0.131 120.137 120.200 0.114 0.000 2.110 5 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 5 E C 2.195 178.740 176.600 -0.092 0.000 0.988 5 E CA 1.360 57.752 56.400 -0.013 0.000 0.804 5 E CB -0.292 29.328 29.700 -0.133 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.626 120.085 119.600 -0.234 0.000 2.067 6 M HA -0.174 4.303 4.480 -0.005 0.000 0.260 6 M C 2.123 178.332 176.300 -0.152 0.000 1.069 6 M CA 1.502 56.576 55.300 -0.376 0.000 1.117 6 M CB 0.017 32.312 32.600 -0.508 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.216 120.944 121.223 -0.104 0.000 2.141 7 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 7 L C 2.599 179.417 176.870 -0.085 0.000 1.094 7 L CA 0.928 55.708 54.840 -0.099 0.000 0.763 7 L CB -0.508 41.437 42.059 -0.189 0.000 0.908 7 L HN 0.340 nan 8.230 nan 0.000 0.437 8 R N 0.765 121.247 120.500 -0.031 0.000 2.120 8 R HA -0.138 4.199 4.340 -0.005 0.000 0.234 8 R C 1.997 178.259 176.300 -0.064 0.000 1.123 8 R CA 1.539 57.556 56.100 -0.138 0.000 0.975 8 R CB -0.424 29.840 30.300 -0.061 0.000 0.866 8 R HN 0.277 nan 8.270 nan 0.000 0.446 9 I N 0.406 120.980 120.570 0.007 0.000 2.202 9 I HA -0.234 3.933 4.170 -0.005 0.000 0.242 9 I C 1.384 177.542 176.117 0.067 0.000 1.091 9 I CA 1.522 62.858 61.300 0.060 0.000 1.368 9 I CB -0.285 37.819 38.000 0.173 0.000 1.058 9 I HN 0.203 nan 8.210 nan 0.000 0.410 10 D N 0.388 120.852 120.400 0.106 0.000 2.178 10 D HA -0.129 4.508 4.640 -0.005 0.000 0.202 10 D C 2.017 178.353 176.300 0.060 0.000 0.974 10 D CA 1.052 55.114 54.000 0.104 0.000 0.841 10 D CB -0.041 40.852 40.800 0.155 0.000 0.953 10 D HN 0.341 nan 8.370 nan 0.000 0.478 11 E N -0.073 120.138 120.200 0.018 0.000 2.389 11 E HA 0.225 4.572 4.350 -0.005 0.000 0.199 11 E C 1.370 177.973 176.600 0.005 0.000 0.978 11 E CA 0.432 56.861 56.400 0.047 0.000 0.912 11 E CB 0.804 30.531 29.700 0.044 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.655 110.424 108.800 -0.052 0.000 2.698 12 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.233 12 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.233 12 G C -0.904 173.934 174.900 -0.103 0.000 1.352 12 G CA -0.101 44.950 45.100 -0.081 0.000 0.879 12 G HN 0.197 nan 8.290 nan 0.000 0.567 13 L N -0.226 120.933 121.223 -0.107 0.000 2.482 13 L HA 0.851 5.188 4.340 -0.005 0.000 0.269 13 L C -0.253 176.563 176.870 -0.090 0.000 0.967 13 L CA -0.590 54.200 54.840 -0.084 0.000 0.851 13 L CB 1.719 43.733 42.059 -0.076 0.000 1.242 13 L HN 0.820 nan 8.230 nan 0.000 0.404 14 R N 5.435 125.903 120.500 -0.054 0.000 2.532 14 R HA 0.502 4.839 4.340 -0.005 0.000 0.297 14 R C -0.050 176.296 176.300 0.077 0.000 0.984 14 R CA -0.708 55.355 56.100 -0.062 0.000 0.884 14 R CB 1.929 32.035 30.300 -0.324 0.000 1.182 14 R HN 0.712 nan 8.270 nan 0.000 0.442 15 L N 1.100 122.356 121.223 0.056 0.000 2.592 15 L HA 0.212 4.549 4.340 -0.005 0.000 0.227 15 L C 0.765 177.691 176.870 0.093 0.000 1.127 15 L CA 0.470 55.354 54.840 0.072 0.000 0.884 15 L CB -0.080 42.002 42.059 0.039 0.000 1.065 15 L HN 0.307 nan 8.230 nan 0.000 0.457 16 K N 1.382 121.855 120.400 0.122 0.000 2.259 16 K HA 0.392 4.709 4.320 -0.005 0.000 0.249 16 K C -0.389 176.344 176.600 0.221 0.000 0.942 16 K CA -0.815 55.549 56.287 0.128 0.000 0.816 16 K CB 2.194 34.751 32.500 0.095 0.000 1.155 16 K HN -0.116 nan 8.250 nan 0.000 0.428 17 I N 5.108 125.776 120.570 0.163 0.000 2.826 17 I HA -0.130 4.037 4.170 -0.005 0.000 0.295 17 I C 0.101 176.383 176.117 0.274 0.000 1.213 17 I CA 0.629 62.028 61.300 0.165 0.000 1.436 17 I CB -0.247 37.788 38.000 0.058 0.000 1.348 17 I HN 0.567 nan 8.210 nan 0.000 0.570 18 Y N 4.587 124.984 120.300 0.162 0.000 2.715 18 Y HA 0.678 5.225 4.550 -0.005 0.000 0.331 18 Y C -1.178 174.820 175.900 0.163 0.000 1.197 18 Y CA -1.546 56.642 58.100 0.146 0.000 1.079 18 Y CB 0.991 39.504 38.460 0.087 0.000 1.298 18 Y HN 0.235 nan 8.280 nan 0.000 0.477 19 K N 1.794 122.286 120.400 0.154 0.000 2.182 19 K HA 0.243 4.560 4.320 -0.005 0.000 0.262 19 K C -1.089 175.539 176.600 0.047 0.000 0.957 19 K CA -0.921 55.336 56.287 -0.050 0.000 0.842 19 K CB 1.381 33.813 32.500 -0.114 0.000 1.099 19 K HN 0.797 nan 8.250 nan 0.000 0.438 20 D N 0.338 120.699 120.400 -0.064 0.000 2.398 20 D HA -0.076 4.561 4.640 -0.005 0.000 0.264 20 D C 1.142 177.450 176.300 0.015 0.000 1.263 20 D CA -0.208 53.825 54.000 0.055 0.000 1.037 20 D CB 0.026 40.852 40.800 0.043 0.000 1.101 20 D HN 0.573 nan 8.370 nan 0.000 0.551 21 T N -3.203 111.373 114.554 0.038 0.000 2.929 21 T HA -0.127 4.220 4.350 -0.005 0.000 0.271 21 T C 1.026 175.668 174.700 -0.096 0.000 1.085 21 T CA 0.878 62.973 62.100 -0.008 0.000 1.125 21 T CB -0.215 68.669 68.868 0.027 0.000 0.874 21 T HN 0.374 nan 8.240 nan 0.000 0.494 22 E N 0.757 120.842 120.200 -0.192 0.000 2.474 22 E HA 0.263 4.610 4.350 -0.005 0.000 0.195 22 E C 1.585 177.774 176.600 -0.685 0.000 1.039 22 E CA 0.558 56.707 56.400 -0.419 0.000 0.881 22 E CB 0.255 29.642 29.700 -0.522 0.000 0.970 22 E HN 0.735 nan 8.360 nan 0.000 0.486 23 G N 0.943 109.459 108.800 -0.473 0.000 2.141 23 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.231 23 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.231 23 G C -0.109 174.529 174.900 -0.435 0.000 0.984 23 G CA -0.117 44.732 45.100 -0.419 0.000 0.660 23 G HN 0.276 nan 8.290 nan 0.000 0.525 24 Y N -0.611 119.572 120.300 -0.195 0.000 2.387 24 Y HA 0.583 5.130 4.550 -0.005 0.000 0.330 24 Y C 0.950 176.692 175.900 -0.264 0.000 1.133 24 Y CA -1.531 56.420 58.100 -0.248 0.000 1.152 24 Y CB 0.939 39.323 38.460 -0.126 0.000 1.215 24 Y HN 0.150 nan 8.280 nan 0.000 0.466 25 Y N 1.754 122.098 120.300 0.073 0.000 2.721 25 Y HA 0.095 4.642 4.550 -0.005 0.000 0.329 25 Y C 0.502 176.315 175.900 -0.145 0.000 1.211 25 Y CA 0.512 58.579 58.100 -0.056 0.000 1.512 25 Y CB 0.330 38.778 38.460 -0.020 0.000 1.249 25 Y HN 0.533 nan 8.280 nan 0.000 0.549 26 T N 4.533 118.985 114.554 -0.171 0.000 2.816 26 T HA 0.664 5.011 4.350 -0.005 0.000 0.299 26 T C -1.291 173.201 174.700 -0.346 0.000 1.230 26 T CA -0.717 61.195 62.100 -0.313 0.000 1.007 26 T CB 2.084 70.604 68.868 -0.580 0.000 1.289 26 T HN 0.547 nan 8.240 nan 0.000 0.508 27 I N -0.613 119.943 120.570 -0.023 0.000 3.181 27 I HA 0.593 4.760 4.170 -0.005 0.000 0.311 27 I C 0.523 176.833 176.117 0.322 0.000 1.287 27 I CA 0.369 61.800 61.300 0.220 0.000 0.958 27 I CB 1.646 39.750 38.000 0.173 0.000 1.294 27 I HN 0.938 nan 8.210 nan 0.000 0.467 28 G N 3.510 112.485 108.800 0.292 0.000 2.550 28 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.277 28 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.277 28 G C -0.173 174.834 174.900 0.178 0.000 1.190 28 G CA 0.283 45.499 45.100 0.192 0.000 0.971 28 G HN 0.744 nan 8.290 nan 0.000 0.559 29 I N 2.667 123.299 120.570 0.103 0.000 2.325 29 I HA 0.467 4.634 4.170 -0.005 0.000 0.285 29 I C 1.405 177.639 176.117 0.196 0.000 1.128 29 I CA 0.794 62.060 61.300 -0.057 0.000 1.261 29 I CB 0.130 37.751 38.000 -0.633 0.000 1.529 29 I HN 1.821 nan 8.210 nan 0.000 0.557 30 G N 2.760 111.751 108.800 0.319 0.000 2.176 30 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.252 30 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.252 30 G C 0.145 175.228 174.900 0.305 0.000 1.024 30 G CA -0.031 45.306 45.100 0.395 0.000 0.755 30 G HN 0.735 nan 8.290 nan 0.000 0.507 31 H N -0.227 118.952 119.070 0.182 0.000 2.846 31 H HA 0.530 5.083 4.556 -0.005 0.000 0.278 31 H C 0.626 175.960 175.328 0.010 0.000 1.117 31 H CA -0.831 55.268 56.048 0.085 0.000 1.406 31 H CB 0.401 30.229 29.762 0.109 0.000 1.445 31 H HN 0.334 nan 8.280 nan 0.000 0.469 32 L N 5.747 126.684 121.223 -0.476 0.000 2.462 32 L HA 0.066 4.403 4.340 -0.005 0.000 0.272 32 L C -0.116 176.515 176.870 -0.400 0.000 1.166 32 L CA 0.497 55.139 54.840 -0.330 0.000 0.880 32 L CB 0.236 42.138 42.059 -0.262 0.000 1.142 32 L HN 0.868 nan 8.230 nan 0.000 0.473 33 L N 3.096 124.235 121.223 -0.140 0.000 2.200 33 L HA 0.266 4.603 4.340 -0.005 0.000 0.200 33 L C 0.832 177.674 176.870 -0.047 0.000 1.072 33 L CA 0.772 55.588 54.840 -0.040 0.000 0.787 33 L CB -0.068 42.024 42.059 0.055 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -2.134 112.397 114.554 -0.038 0.000 2.770 34 T HA 0.173 4.520 4.350 -0.005 0.000 0.323 34 T C -0.524 174.094 174.700 -0.137 0.000 1.683 34 T CA -0.644 61.415 62.100 -0.069 0.000 1.024 34 T CB 1.418 70.289 68.868 0.006 0.000 1.557 34 T HN -0.036 nan 8.240 nan 0.000 0.494 35 K N 0.857 121.099 120.400 -0.264 0.000 2.393 35 K HA 0.227 4.544 4.320 -0.005 0.000 0.193 35 K C 0.888 177.413 176.600 -0.125 0.000 1.026 35 K CA -0.041 55.943 56.287 -0.505 0.000 1.064 35 K CB 0.276 32.341 32.500 -0.725 0.000 0.833 35 K HN 0.464 nan 8.250 nan 0.000 0.521 36 S N 2.002 117.696 115.700 -0.011 0.000 2.558 36 S HA 0.046 4.513 4.470 -0.005 0.000 0.288 36 S C -1.587 173.125 174.600 0.186 0.000 1.318 36 S CA -1.252 56.996 58.200 0.079 0.000 1.056 36 S CB 0.641 63.885 63.200 0.074 0.000 0.853 36 S HN 0.054 nan 8.310 nan 0.000 0.505 37 P HA 0.073 nan 4.420 nan 0.000 0.249 37 P C 0.093 177.586 177.300 0.320 0.000 1.229 37 P CA 0.086 63.298 63.100 0.188 0.000 0.788 37 P CB -0.040 31.723 31.700 0.105 0.000 1.072 38 S N 0.676 116.519 115.700 0.239 0.000 2.448 38 S HA 0.140 4.607 4.470 -0.005 0.000 0.279 38 S C 1.107 175.727 174.600 0.034 0.000 1.195 38 S CA -0.684 57.601 58.200 0.141 0.000 1.051 38 S CB -0.010 63.226 63.200 0.060 0.000 0.948 38 S HN -0.113 nan 8.310 nan 0.000 0.493 39 L N 6.141 127.302 121.223 -0.104 0.000 2.141 39 L HA 0.016 4.353 4.340 -0.005 0.000 0.209 39 L C 1.833 178.529 176.870 -0.289 0.000 1.094 39 L CA 1.766 56.316 54.840 -0.484 0.000 0.763 39 L CB -0.704 41.145 42.059 -0.349 0.000 0.908 39 L HN 0.659 nan 8.230 nan 0.000 0.437 40 N N 0.187 118.807 118.700 -0.133 0.000 2.142 40 N HA -0.094 4.644 4.740 -0.005 0.000 0.186 40 N C 1.865 177.327 175.510 -0.080 0.000 1.023 40 N CA 1.440 54.435 53.050 -0.090 0.000 0.852 40 N CB -0.396 38.064 38.487 -0.046 0.000 0.998 40 N HN 0.499 nan 8.380 nan 0.000 0.424 41 A N 1.168 123.952 122.820 -0.059 0.000 1.908 41 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 41 A C 2.368 179.923 177.584 -0.048 0.000 1.181 41 A CA 1.965 53.982 52.037 -0.032 0.000 0.627 41 A CB -0.766 18.235 19.000 0.002 0.000 0.818 41 A HN 0.320 nan 8.150 nan 0.000 0.445 42 A N -0.158 122.600 122.820 -0.104 0.000 1.930 42 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 42 A C 2.067 179.596 177.584 -0.092 0.000 1.175 42 A CA 1.810 53.784 52.037 -0.104 0.000 0.627 42 A CB -0.382 18.461 19.000 -0.262 0.000 0.815 42 A HN 0.561 nan 8.150 nan 0.000 0.443 43 K N -0.257 120.068 120.400 -0.125 0.000 2.097 43 K HA -0.082 4.235 4.320 -0.005 0.000 0.205 43 K C 2.366 178.943 176.600 -0.039 0.000 1.050 43 K CA 1.307 57.548 56.287 -0.078 0.000 0.938 43 K CB -0.215 32.236 32.500 -0.083 0.000 0.718 43 K HN 0.434 nan 8.250 nan 0.000 0.442 44 S N 0.972 116.650 115.700 -0.037 0.000 2.368 44 S HA -0.150 4.317 4.470 -0.005 0.000 0.224 44 S C 1.831 176.427 174.600 -0.005 0.000 1.029 44 S CA 1.079 59.268 58.200 -0.019 0.000 0.988 44 S CB -0.097 63.092 63.200 -0.017 0.000 0.838 44 S HN 0.179 nan 8.310 nan 0.000 0.462 45 E N 0.940 121.139 120.200 -0.001 0.000 2.077 45 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 45 E C 2.099 178.721 176.600 0.037 0.000 0.989 45 E CA 1.003 57.415 56.400 0.021 0.000 0.800 45 E CB -0.653 29.065 29.700 0.029 0.000 0.746 45 E HN 0.510 nan 8.360 nan 0.000 0.452 46 L N 2.003 123.244 121.223 0.030 0.000 2.012 46 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 46 L C 1.552 178.429 176.870 0.012 0.000 1.073 46 L CA 1.968 56.828 54.840 0.033 0.000 0.748 46 L CB -0.550 41.524 42.059 0.024 0.000 0.891 46 L HN -0.096 nan 8.230 nan 0.000 0.431 47 D N -0.234 120.169 120.400 0.004 0.000 2.123 47 D HA -0.241 4.396 4.640 -0.005 0.000 0.196 47 D C 2.132 178.432 176.300 0.001 0.000 0.992 47 D CA 1.617 55.617 54.000 -0.000 0.000 0.833 47 D CB -0.117 40.681 40.800 -0.004 0.000 0.954 47 D HN 0.479 nan 8.370 nan 0.000 0.455 48 K N 0.728 121.131 120.400 0.005 0.000 2.097 48 K HA -0.069 4.248 4.320 -0.005 0.000 0.206 48 K C 1.969 178.573 176.600 0.007 0.000 1.049 48 K CA 1.355 57.646 56.287 0.007 0.000 0.933 48 K CB -0.042 32.465 32.500 0.011 0.000 0.717 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 1.104 123.930 122.820 0.010 0.000 1.898 49 A HA -0.076 4.241 4.320 -0.005 0.000 0.216 49 A C 2.007 179.572 177.584 -0.031 0.000 1.181 49 A CA 1.197 53.229 52.037 -0.007 0.000 0.620 49 A CB -0.327 18.664 19.000 -0.015 0.000 0.819 49 A HN 0.323 nan 8.150 nan 0.000 0.442 50 I N -1.454 119.101 120.570 -0.025 0.000 2.584 50 I HA 0.094 4.261 4.170 -0.005 0.000 0.255 50 I C 1.824 177.935 176.117 -0.011 0.000 1.145 50 I CA 1.408 62.695 61.300 -0.022 0.000 1.462 50 I CB -1.437 36.555 38.000 -0.014 0.000 1.102 50 I HN 0.544 nan 8.210 nan 0.000 0.433 51 G N 2.569 111.365 108.800 -0.006 0.000 2.142 51 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.225 51 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.225 51 G C 0.336 175.235 174.900 -0.002 0.000 1.015 51 G CA 0.343 45.441 45.100 -0.003 0.000 0.716 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -1.940 118.559 120.500 -0.003 0.000 2.716 52 R HA 0.539 4.876 4.340 -0.005 0.000 0.271 52 R C -1.001 175.298 176.300 -0.002 0.000 1.028 52 R CA -0.834 55.265 56.100 -0.002 0.000 0.883 52 R CB 0.252 30.552 30.300 -0.001 0.000 1.250 52 R HN 0.146 nan 8.270 nan 0.000 0.465 53 N N 0.772 119.471 118.700 -0.002 0.000 2.448 53 N HA 0.031 4.768 4.740 -0.005 0.000 0.250 53 N C 0.580 176.089 175.510 -0.002 0.000 1.136 53 N CA 0.146 53.194 53.050 -0.003 0.000 0.953 53 N CB 1.279 39.764 38.487 -0.003 0.000 1.251 53 N HN 0.698 nan 8.380 nan 0.000 0.502 54 T N 0.712 115.265 114.554 -0.002 0.000 3.054 54 T HA 0.054 4.402 4.350 -0.005 0.000 0.259 54 T C 0.791 175.491 174.700 -0.001 0.000 1.092 54 T CA 0.215 62.315 62.100 0.000 0.000 1.121 54 T CB -0.201 68.669 68.868 0.003 0.000 0.912 54 T HN 0.527 nan 8.240 nan 0.000 0.489 55 N N 0.576 119.273 118.700 -0.005 0.000 2.800 55 N HA -0.161 4.576 4.740 -0.005 0.000 0.250 55 N C 0.961 176.469 175.510 -0.003 0.000 1.078 55 N CA 1.566 54.613 53.050 -0.005 0.000 0.804 55 N CB -1.586 36.898 38.487 -0.004 0.000 1.135 55 N HN 1.064 nan 8.380 nan 0.000 0.565 56 G N -2.745 106.053 108.800 -0.003 0.000 2.162 56 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.260 56 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.260 56 G C -0.123 174.793 174.900 0.027 0.000 0.976 56 G CA 0.498 45.600 45.100 0.004 0.000 0.655 56 G HN 0.744 nan 8.290 nan 0.000 0.533 57 V N 1.712 121.640 119.914 0.025 0.000 2.638 57 V HA 0.784 4.901 4.120 -0.005 0.000 0.306 57 V C 0.438 176.549 176.094 0.028 0.000 1.052 57 V CA -0.434 61.886 62.300 0.033 0.000 0.885 57 V CB 1.902 33.740 31.823 0.026 0.000 0.999 57 V HN 0.709 nan 8.190 nan 0.000 0.424 58 I N 0.830 121.422 120.570 0.035 0.000 3.108 58 I HA 0.859 5.026 4.170 -0.005 0.000 0.312 58 I C 0.294 176.426 176.117 0.026 0.000 1.095 58 I CA -0.665 60.651 61.300 0.027 0.000 1.000 58 I CB 2.497 40.515 38.000 0.029 0.000 1.229 58 I HN 0.651 nan 8.210 nan 0.000 0.454 59 T N -0.996 113.570 114.554 0.020 0.000 2.816 59 T HA 0.261 4.608 4.350 -0.005 0.000 0.282 59 T C 0.792 175.505 174.700 0.023 0.000 0.993 59 T CA -0.407 61.704 62.100 0.018 0.000 0.994 59 T CB 1.655 70.530 68.868 0.013 0.000 1.025 59 T HN 0.903 nan 8.240 nan 0.000 0.529 60 K N 0.080 120.491 120.400 0.019 0.000 2.057 60 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 60 K C 1.524 178.142 176.600 0.030 0.000 1.049 60 K CA 1.708 58.008 56.287 0.021 0.000 0.931 60 K CB -0.343 32.164 32.500 0.012 0.000 0.714 60 K HN 0.613 nan 8.250 nan 0.000 0.440 61 D N 0.878 121.292 120.400 0.023 0.000 2.104 61 D HA -0.154 4.483 4.640 -0.005 0.000 0.194 61 D C 1.707 178.027 176.300 0.033 0.000 0.994 61 D CA 1.285 55.300 54.000 0.025 0.000 0.830 61 D CB -0.041 40.768 40.800 0.014 0.000 0.959 61 D HN 0.349 nan 8.370 nan 0.000 0.452 62 E N 0.225 120.441 120.200 0.027 0.000 2.077 62 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 62 E C 2.080 178.702 176.600 0.037 0.000 0.989 62 E CA 0.993 57.407 56.400 0.023 0.000 0.800 62 E CB -0.066 29.642 29.700 0.013 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.394 124.244 122.820 0.050 0.000 1.902 63 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 63 A C 1.898 179.563 177.584 0.136 0.000 1.181 63 A CA 1.547 53.630 52.037 0.075 0.000 0.623 63 A CB -0.402 18.636 19.000 0.064 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.443 64 E N -0.608 119.672 120.200 0.133 0.000 2.204 64 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 64 E C 2.030 178.757 176.600 0.213 0.000 0.989 64 E CA 1.147 57.681 56.400 0.223 0.000 0.824 64 E CB -0.085 29.708 29.700 0.154 0.000 0.756 64 E HN 0.686 nan 8.360 nan 0.000 0.477 65 K N 1.147 121.618 120.400 0.119 0.000 2.057 65 K HA -0.127 4.191 4.320 -0.005 0.000 0.206 65 K C 2.057 178.720 176.600 0.104 0.000 1.050 65 K CA 0.858 57.197 56.287 0.087 0.000 0.935 65 K CB 0.008 32.532 32.500 0.041 0.000 0.715 65 K HN 0.079 nan 8.250 nan 0.000 0.439 66 L N 0.201 121.475 121.223 0.084 0.000 2.083 66 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 66 L C 2.425 179.447 176.870 0.253 0.000 1.083 66 L CA 1.296 56.164 54.840 0.047 0.000 0.752 66 L CB -0.506 41.457 42.059 -0.160 0.000 0.899 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 F N 1.127 121.176 119.950 0.164 0.000 2.134 67 F HA -0.272 4.252 4.527 -0.004 0.000 0.299 67 F C 2.572 178.562 175.800 0.317 0.000 1.097 67 F CA 1.363 59.533 58.000 0.282 0.000 1.264 67 F CB -0.081 39.073 39.000 0.256 0.000 1.001 67 F HN 0.151 nan 8.300 nan 0.000 0.479 68 N N 0.848 119.686 118.700 0.229 0.000 2.120 68 N HA -0.227 4.510 4.740 -0.005 0.000 0.188 68 N C 1.709 177.291 175.510 0.120 0.000 1.024 68 N CA 1.830 54.986 53.050 0.178 0.000 0.852 68 N CB -0.380 38.188 38.487 0.136 0.000 1.003 68 N HN 0.508 nan 8.380 nan 0.000 0.424 69 Q N -0.196 119.677 119.800 0.122 0.000 2.084 69 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 69 Q C 1.247 177.310 176.000 0.104 0.000 0.978 69 Q CA 1.472 57.332 55.803 0.094 0.000 0.844 69 Q CB -0.065 28.719 28.738 0.077 0.000 0.898 69 Q HN 0.427 nan 8.270 nan 0.000 0.426 70 D N -0.097 120.410 120.400 0.178 0.000 2.117 70 D HA -0.118 4.519 4.640 -0.005 0.000 0.197 70 D C 2.008 178.420 176.300 0.187 0.000 0.987 70 D CA 0.898 55.012 54.000 0.189 0.000 0.829 70 D CB -0.194 40.786 40.800 0.300 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.460 71 V N 1.218 121.204 119.914 0.119 0.000 2.295 71 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 71 V C 2.189 178.251 176.094 -0.053 0.000 1.049 71 V CA 1.904 64.160 62.300 -0.072 0.000 1.024 71 V CB -0.477 30.973 31.823 -0.623 0.000 0.648 71 V HN 0.100 nan 8.190 nan 0.000 0.447 72 D N 0.440 120.828 120.400 -0.020 0.000 2.104 72 D HA -0.180 4.457 4.640 -0.005 0.000 0.194 72 D C 2.117 178.414 176.300 -0.006 0.000 0.994 72 D CA 1.774 55.775 54.000 0.002 0.000 0.830 72 D CB -0.205 40.619 40.800 0.040 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.454 123.279 122.820 0.008 0.000 1.940 73 A HA -0.003 4.314 4.320 -0.005 0.000 0.219 73 A C 2.402 179.971 177.584 -0.025 0.000 1.176 73 A CA 2.437 54.469 52.037 -0.007 0.000 0.631 73 A CB -1.078 17.921 19.000 -0.002 0.000 0.814 73 A HN 0.344 nan 8.150 nan 0.000 0.446 74 A N -0.562 122.254 122.820 -0.007 0.000 1.902 74 A HA -0.015 4.302 4.320 -0.005 0.000 0.217 74 A C 2.233 179.775 177.584 -0.070 0.000 1.181 74 A CA 1.869 53.900 52.037 -0.011 0.000 0.623 74 A CB -0.932 18.119 19.000 0.084 0.000 0.818 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N -0.176 119.688 119.914 -0.084 0.000 2.358 75 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 75 V C 2.599 178.595 176.094 -0.163 0.000 1.047 75 V CA 2.222 64.423 62.300 -0.163 0.000 1.035 75 V CB -0.866 30.892 31.823 -0.108 0.000 0.658 75 V HN 0.517 nan 8.190 nan 0.000 0.452 76 R N 0.368 120.815 120.500 -0.089 0.000 2.091 76 R HA -0.123 4.214 4.340 -0.005 0.000 0.238 76 R C 2.477 178.731 176.300 -0.076 0.000 1.136 76 R CA 1.607 57.666 56.100 -0.069 0.000 0.959 76 R CB -0.883 29.396 30.300 -0.035 0.000 0.856 76 R HN 0.594 nan 8.270 nan 0.000 0.437 77 G N 0.859 109.615 108.800 -0.074 0.000 2.418 77 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.217 77 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.217 77 G C 1.436 176.284 174.900 -0.085 0.000 1.158 77 G CA 0.606 45.666 45.100 -0.066 0.000 0.771 77 G HN 0.169 nan 8.290 nan 0.000 0.545 78 I N 0.561 121.048 120.570 -0.137 0.000 2.163 78 I HA -0.188 3.979 4.170 -0.005 0.000 0.243 78 I C 2.608 178.632 176.117 -0.155 0.000 1.085 78 I CA 0.910 62.104 61.300 -0.177 0.000 1.347 78 I CB -0.200 37.582 38.000 -0.363 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N 0.092 121.208 121.223 -0.178 0.000 2.275 79 L HA -0.137 4.200 4.340 -0.005 0.000 0.215 79 L C 2.149 178.993 176.870 -0.043 0.000 1.119 79 L CA 1.071 55.853 54.840 -0.096 0.000 0.790 79 L CB -0.495 41.517 42.059 -0.078 0.000 0.919 79 L HN 0.232 nan 8.230 nan 0.000 0.443 80 R N -0.576 119.897 120.500 -0.045 0.000 2.362 80 R HA 0.100 4.437 4.340 -0.005 0.000 0.227 80 R C 0.223 176.511 176.300 -0.020 0.000 0.905 80 R CA -0.088 55.996 56.100 -0.026 0.000 1.067 80 R CB -0.157 30.128 30.300 -0.025 0.000 1.078 80 R HN 0.265 nan 8.270 nan 0.000 0.516 81 N N 0.287 118.972 118.700 -0.024 0.000 2.424 81 N HA 0.203 4.941 4.740 -0.005 0.000 0.271 81 N C 0.570 176.078 175.510 -0.003 0.000 0.985 81 N CA -0.169 52.873 53.050 -0.014 0.000 0.921 81 N CB 1.480 39.957 38.487 -0.018 0.000 1.149 81 N HN 0.025 nan 8.380 nan 0.000 0.492 82 A N 3.542 126.362 122.820 -0.000 0.000 2.121 82 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 82 A C 1.738 179.327 177.584 0.008 0.000 1.154 82 A CA 1.108 53.148 52.037 0.005 0.000 0.679 82 A CB -0.117 18.884 19.000 0.001 0.000 0.795 82 A HN 0.749 nan 8.150 nan 0.000 0.458 83 K N -0.999 119.405 120.400 0.007 0.000 2.314 83 K HA 0.240 4.557 4.320 -0.005 0.000 0.198 83 K C 1.221 177.834 176.600 0.021 0.000 1.045 83 K CA 0.576 56.868 56.287 0.008 0.000 0.988 83 K CB 0.030 32.534 32.500 0.007 0.000 0.783 83 K HN 0.467 nan 8.250 nan 0.000 0.484 84 L N -0.202 121.037 121.223 0.026 0.000 2.577 84 L HA 0.094 4.431 4.340 -0.005 0.000 0.225 84 L C 2.211 179.128 176.870 0.078 0.000 1.053 84 L CA 0.112 54.980 54.840 0.047 0.000 0.866 84 L CB -0.084 41.989 42.059 0.024 0.000 1.132 84 L HN -0.033 nan 8.230 nan 0.000 0.486 85 K N 1.271 121.703 120.400 0.053 0.000 2.059 85 K HA -0.189 4.129 4.320 -0.005 0.000 0.212 85 K C -0.649 176.034 176.600 0.139 0.000 1.050 85 K CA 1.947 58.288 56.287 0.089 0.000 0.927 85 K CB -0.763 31.767 32.500 0.051 0.000 0.714 85 K HN 0.151 nan 8.250 nan 0.000 0.447 86 P HA -0.161 nan 4.420 nan 0.000 0.217 86 P C 1.363 178.719 177.300 0.094 0.000 1.150 86 P CA 1.077 64.224 63.100 0.078 0.000 0.832 86 P CB -0.141 31.585 31.700 0.043 0.000 0.787 87 I N -1.202 119.433 120.570 0.108 0.000 2.142 87 I HA -0.240 3.927 4.170 -0.005 0.000 0.240 87 I C 2.566 178.783 176.117 0.167 0.000 1.078 87 I CA 1.339 62.710 61.300 0.119 0.000 1.343 87 I CB -1.972 36.097 38.000 0.115 0.000 1.046 87 I HN -0.054 nan 8.210 nan 0.000 0.405 88 Y N 2.306 122.647 120.300 0.068 0.000 2.114 88 Y HA -0.311 4.235 4.550 -0.006 0.000 0.282 88 Y C 2.388 178.328 175.900 0.067 0.000 1.165 88 Y CA 2.060 60.205 58.100 0.074 0.000 1.148 88 Y CB -0.134 38.359 38.460 0.056 0.000 0.972 88 Y HN 0.223 nan 8.280 nan 0.000 0.504 89 D N -0.682 119.801 120.400 0.138 0.000 2.178 89 D HA -0.172 4.465 4.640 -0.005 0.000 0.201 89 D C 2.353 178.648 176.300 -0.008 0.000 0.980 89 D CA 1.581 55.601 54.000 0.034 0.000 0.842 89 D CB -0.482 40.372 40.800 0.090 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.515 115.203 115.700 0.030 0.000 2.522 90 S HA -0.007 4.460 4.470 -0.005 0.000 0.227 90 S C 1.026 175.662 174.600 0.059 0.000 0.986 90 S CA -0.033 58.192 58.200 0.043 0.000 0.929 90 S CB -0.148 63.087 63.200 0.059 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 2.552 123.786 121.223 0.018 0.000 2.416 91 L HA 0.406 4.743 4.340 -0.005 0.000 0.262 91 L C 0.460 177.299 176.870 -0.053 0.000 1.093 91 L CA -1.028 53.834 54.840 0.038 0.000 0.801 91 L CB 0.587 42.661 42.059 0.024 0.000 1.191 91 L HN 0.363 nan 8.230 nan 0.000 0.459 92 D N 0.713 121.088 120.400 -0.043 0.000 2.377 92 D HA 0.091 4.728 4.640 -0.005 0.000 0.245 92 D C 0.732 176.952 176.300 -0.134 0.000 1.196 92 D CA -0.163 53.788 54.000 -0.083 0.000 0.962 92 D CB 1.539 42.283 40.800 -0.093 0.000 1.127 92 D HN 0.579 nan 8.370 nan 0.000 0.471 93 A N 1.094 123.847 122.820 -0.112 0.000 1.940 93 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 93 A C 2.313 179.822 177.584 -0.124 0.000 1.176 93 A CA 1.555 53.535 52.037 -0.094 0.000 0.631 93 A CB -0.835 18.154 19.000 -0.018 0.000 0.814 93 A HN 0.459 nan 8.150 nan 0.000 0.446 94 V N -0.133 119.642 119.914 -0.232 0.000 2.307 94 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 94 V C 2.598 178.392 176.094 -0.500 0.000 1.045 94 V CA 2.125 64.112 62.300 -0.521 0.000 1.024 94 V CB -0.803 30.579 31.823 -0.736 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.149 120.140 120.500 -0.351 0.000 2.096 95 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 95 R C 2.512 178.764 176.300 -0.081 0.000 1.127 95 R CA 1.214 57.179 56.100 -0.223 0.000 0.968 95 R CB -0.353 29.894 30.300 -0.087 0.000 0.861 95 R HN 0.486 nan 8.270 nan 0.000 0.440 96 R N 0.450 120.894 120.500 -0.094 0.000 2.105 96 R HA -0.103 4.234 4.340 -0.005 0.000 0.239 96 R C 2.349 178.705 176.300 0.092 0.000 1.135 96 R CA 1.403 57.493 56.100 -0.018 0.000 0.967 96 R CB -0.383 29.750 30.300 -0.278 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 A N 1.332 124.137 122.820 -0.025 0.000 1.902 97 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 97 A C 2.401 179.928 177.584 -0.096 0.000 1.181 97 A CA 1.724 53.761 52.037 0.001 0.000 0.623 97 A CB -0.707 18.355 19.000 0.104 0.000 0.818 97 A HN 0.403 nan 8.150 nan 0.000 0.443 98 A N -0.566 122.075 122.820 -0.298 0.000 1.908 98 A HA -0.101 4.216 4.320 -0.005 0.000 0.218 98 A C 2.128 179.540 177.584 -0.288 0.000 1.181 98 A CA 1.855 53.570 52.037 -0.536 0.000 0.627 98 A CB -0.621 17.574 19.000 -1.342 0.000 0.818 98 A HN 0.703 nan 8.150 nan 0.000 0.445 99 L N -0.103 121.150 121.223 0.051 0.000 2.083 99 L HA -0.090 4.247 4.340 -0.005 0.000 0.209 99 L C 2.372 179.324 176.870 0.137 0.000 1.083 99 L CA 1.764 56.788 54.840 0.307 0.000 0.752 99 L CB -0.492 41.823 42.059 0.426 0.000 0.899 99 L HN 0.160 nan 8.230 nan 0.000 0.433 100 V N 0.181 120.158 119.914 0.105 0.000 2.343 100 V HA -0.279 3.838 4.120 -0.005 0.000 0.247 100 V C 2.530 178.657 176.094 0.055 0.000 1.051 100 V CA 1.843 64.176 62.300 0.055 0.000 1.036 100 V CB -1.000 30.838 31.823 0.025 0.000 0.654 100 V HN 0.597 nan 8.190 nan 0.000 0.451 101 N N 0.521 119.222 118.700 0.002 0.000 2.043 101 N HA -0.192 4.546 4.740 -0.005 0.000 0.193 101 N C 1.903 177.462 175.510 0.081 0.000 1.037 101 N CA 2.022 55.076 53.050 0.007 0.000 0.851 101 N CB -0.325 38.138 38.487 -0.039 0.000 1.027 101 N HN 0.399 nan 8.380 nan 0.000 0.422 102 L N 1.078 122.305 121.223 0.006 0.000 2.012 102 L HA -0.113 4.224 4.340 -0.005 0.000 0.210 102 L C 2.390 179.232 176.870 -0.047 0.000 1.073 102 L CA 1.378 56.158 54.840 -0.101 0.000 0.748 102 L CB -0.765 41.130 42.059 -0.273 0.000 0.891 102 L HN -0.012 nan 8.230 nan 0.000 0.431 103 V N -0.735 119.185 119.914 0.009 0.000 2.407 103 V HA -0.308 3.809 4.120 -0.005 0.000 0.248 103 V C 2.304 178.453 176.094 0.093 0.000 1.055 103 V CA 2.067 64.382 62.300 0.025 0.000 1.049 103 V CB -0.800 31.033 31.823 0.016 0.000 0.662 103 V HN 0.548 nan 8.190 nan 0.000 0.455 104 F N 0.509 120.452 119.950 -0.012 0.000 2.126 104 F HA -0.255 4.269 4.527 -0.005 0.000 0.299 104 F C 2.600 178.427 175.800 0.045 0.000 1.096 104 F CA 2.364 60.376 58.000 0.020 0.000 1.255 104 F CB -0.088 38.937 39.000 0.041 0.000 0.997 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.519 120.533 119.800 0.357 0.000 2.049 105 Q HA -0.150 4.187 4.340 -0.005 0.000 0.198 105 Q C 1.978 178.073 176.000 0.157 0.000 0.971 105 Q CA 2.085 58.059 55.803 0.286 0.000 0.833 105 Q CB -0.158 28.768 28.738 0.313 0.000 0.896 105 Q HN 0.713 nan 8.270 nan 0.000 0.434 106 I N -3.909 116.712 120.570 0.084 0.000 4.082 106 I HA 0.472 4.639 4.170 -0.005 0.000 0.337 106 I C 0.535 176.676 176.117 0.040 0.000 1.352 106 I CA 0.239 61.582 61.300 0.072 0.000 1.097 106 I CB 0.853 38.884 38.000 0.051 0.000 1.048 106 I HN 0.175 nan 8.210 nan 0.000 0.393 107 G N 2.213 111.018 108.800 0.009 0.000 2.730 107 G HA2 -0.251 3.707 3.960 -0.005 0.000 0.686 107 G HA3 -0.251 3.707 3.960 -0.005 0.000 0.686 107 G C 0.149 175.048 174.900 -0.002 0.000 1.343 107 G CA 0.195 45.288 45.100 -0.012 0.000 0.826 107 G HN 0.485 nan 8.290 nan 0.000 0.582 108 E N -0.615 119.578 120.200 -0.012 0.000 2.085 108 E HA -0.142 4.205 4.350 -0.005 0.000 0.194 108 E C 2.554 179.164 176.600 0.015 0.000 0.994 108 E CA 2.111 58.508 56.400 -0.005 0.000 0.801 108 E CB -0.145 29.544 29.700 -0.018 0.000 0.743 108 E HN 0.619 nan 8.360 nan 0.000 0.453 109 T N -0.320 114.243 114.554 0.016 0.000 2.674 109 T HA -0.125 4.223 4.350 -0.005 0.000 0.265 109 T C 1.729 176.465 174.700 0.060 0.000 1.039 109 T CA 1.253 63.369 62.100 0.028 0.000 1.150 109 T CB -0.755 68.124 68.868 0.018 0.000 0.864 109 T HN 0.420 nan 8.240 nan 0.000 0.427 110 G N 1.197 110.042 108.800 0.075 0.000 2.476 110 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.218 110 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.218 110 G C 1.828 176.862 174.900 0.224 0.000 1.164 110 G CA 1.095 46.278 45.100 0.138 0.000 0.768 110 G HN 0.595 nan 8.290 nan 0.000 0.560 111 A N 1.113 124.006 122.820 0.122 0.000 1.873 111 A HA 0.321 4.638 4.320 -0.005 0.000 0.215 111 A C 2.796 180.480 177.584 0.168 0.000 1.186 111 A CA 2.181 54.274 52.037 0.094 0.000 0.616 111 A CB -0.806 18.181 19.000 -0.022 0.000 0.823 111 A HN 0.897 nan 8.150 nan 0.000 0.442 112 A N -0.516 122.367 122.820 0.104 0.000 2.125 112 A HA 0.161 4.478 4.320 -0.005 0.000 0.219 112 A C 2.167 179.808 177.584 0.096 0.000 1.156 112 A CA 1.562 53.647 52.037 0.080 0.000 0.671 112 A CB -1.105 17.919 19.000 0.040 0.000 0.794 112 A HN 0.753 nan 8.150 nan 0.000 0.459 113 G N -1.851 107.030 108.800 0.136 0.000 2.598 113 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.215 113 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.215 113 G C 0.622 175.521 174.900 -0.002 0.000 1.131 113 G CA 0.143 45.277 45.100 0.057 0.000 0.785 113 G HN 0.471 nan 8.290 nan 0.000 0.539 114 F N 1.888 121.809 119.950 -0.048 0.000 2.913 114 F HA 0.167 4.690 4.527 -0.006 0.000 0.293 114 F C 2.116 177.818 175.800 -0.164 0.000 1.223 114 F CA -0.292 57.647 58.000 -0.103 0.000 1.393 114 F CB -0.135 38.813 39.000 -0.087 0.000 1.102 114 F HN -0.036 nan 8.300 nan 0.000 0.524 115 T N -0.438 114.099 114.554 -0.029 0.000 2.620 115 T HA -0.335 4.012 4.350 -0.005 0.000 0.267 115 T C 1.772 176.379 174.700 -0.156 0.000 1.044 115 T CA 2.303 64.356 62.100 -0.079 0.000 1.161 115 T CB -0.345 68.469 68.868 -0.090 0.000 0.862 115 T HN 0.495 nan 8.240 nan 0.000 0.438 116 N N 0.417 118.997 118.700 -0.200 0.000 2.142 116 N HA -0.045 4.692 4.740 -0.005 0.000 0.186 116 N C 2.235 177.518 175.510 -0.379 0.000 1.023 116 N CA 1.171 54.032 53.050 -0.316 0.000 0.852 116 N CB -0.140 38.195 38.487 -0.253 0.000 0.998 116 N HN 0.199 nan 8.380 nan 0.000 0.424 117 S N 1.042 116.560 115.700 -0.304 0.000 2.368 117 S HA -0.038 4.429 4.470 -0.005 0.000 0.225 117 S C 1.977 176.337 174.600 -0.399 0.000 1.030 117 S CA 0.805 58.718 58.200 -0.479 0.000 0.999 117 S CB -0.306 62.139 63.200 -1.258 0.000 0.844 117 S HN 0.226 nan 8.310 nan 0.000 0.459 118 L N 0.794 121.844 121.223 -0.287 0.000 2.042 118 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 118 L C 2.697 179.497 176.870 -0.117 0.000 1.076 118 L CA 1.370 56.130 54.840 -0.133 0.000 0.749 118 L CB -0.419 41.607 42.059 -0.055 0.000 0.893 118 L HN 0.211 nan 8.230 nan 0.000 0.432 119 R N -0.357 120.027 120.500 -0.194 0.000 2.081 119 R HA -0.194 4.143 4.340 -0.005 0.000 0.235 119 R C 2.218 178.403 176.300 -0.192 0.000 1.131 119 R CA 1.697 57.668 56.100 -0.214 0.000 0.960 119 R CB -0.655 29.454 30.300 -0.317 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 Y N 0.014 120.233 120.300 -0.135 0.000 2.224 120 Y HA -0.183 4.366 4.550 -0.003 0.000 0.289 120 Y C 2.050 177.848 175.900 -0.171 0.000 1.146 120 Y CA 1.026 59.039 58.100 -0.146 0.000 1.182 120 Y CB -0.115 38.271 38.460 -0.122 0.000 0.983 120 Y HN 0.034 nan 8.280 nan 0.000 0.524 121 L N -0.215 121.040 121.223 0.053 0.000 2.046 121 L HA -0.287 4.051 4.340 -0.005 0.000 0.208 121 L C 2.566 179.414 176.870 -0.035 0.000 1.077 121 L CA 1.537 56.432 54.840 0.092 0.000 0.747 121 L CB -0.557 41.603 42.059 0.169 0.000 0.896 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 Q N -0.161 119.621 119.800 -0.030 0.000 2.226 122 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 122 Q C 1.951 177.891 176.000 -0.100 0.000 0.975 122 Q CA 1.322 57.103 55.803 -0.037 0.000 0.866 122 Q CB 0.152 28.869 28.738 -0.035 0.000 0.915 122 Q HN 0.541 nan 8.270 nan 0.000 0.440 123 Q N -0.371 119.342 119.800 -0.146 0.000 2.360 123 Q HA 0.034 4.371 4.340 -0.005 0.000 0.202 123 Q C -0.424 175.380 176.000 -0.328 0.000 0.915 123 Q CA 0.132 55.835 55.803 -0.167 0.000 0.943 123 Q CB 0.573 29.255 28.738 -0.093 0.000 1.064 123 Q HN 0.197 nan 8.270 nan 0.000 0.511 124 K N 0.312 120.358 120.400 -0.590 0.000 3.129 124 K HA -0.196 4.122 4.320 -0.005 0.000 0.273 124 K C -0.609 175.244 176.600 -1.246 0.000 1.123 124 K CA 0.579 56.083 56.287 -1.304 0.000 0.800 124 K CB -1.361 30.658 32.500 -0.802 0.000 1.238 124 K HN 0.247 nan 8.250 nan 0.000 0.492 125 R N 0.356 120.431 120.500 -0.709 0.000 3.570 125 R HA 0.102 4.439 4.340 -0.005 0.000 0.233 125 R C 0.793 176.938 176.300 -0.259 0.000 1.492 125 R CA -0.346 55.519 56.100 -0.393 0.000 1.504 125 R CB -0.212 29.980 30.300 -0.180 0.000 1.314 125 R HN 0.269 nan 8.270 nan 0.000 0.687 126 W N 0.722 122.039 121.300 0.028 0.000 2.317 126 W HA -0.239 4.419 4.660 -0.003 0.000 0.318 126 W C 1.266 177.808 176.519 0.038 0.000 1.227 126 W CA 0.721 58.099 57.345 0.054 0.000 1.269 126 W CB -0.122 29.376 29.460 0.063 0.000 1.155 126 W HN 0.362 nan 8.180 nan 0.000 0.484 127 D N -0.024 120.494 120.400 0.196 0.000 2.144 127 D HA -0.137 4.500 4.640 -0.005 0.000 0.200 127 D C 1.792 178.091 176.300 -0.000 0.000 0.978 127 D CA 1.482 55.544 54.000 0.104 0.000 0.833 127 D CB -0.564 40.271 40.800 0.058 0.000 0.961 127 D HN 0.305 nan 8.370 nan 0.000 0.470 128 E N 0.519 120.629 120.200 -0.150 0.000 2.106 128 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 128 E C 2.085 178.468 176.600 -0.361 0.000 0.984 128 E CA 0.946 57.103 56.400 -0.405 0.000 0.806 128 E CB -0.049 29.163 29.700 -0.813 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.595 124.345 122.820 -0.117 0.000 1.877 129 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 129 A C 2.426 180.197 177.584 0.312 0.000 1.186 129 A CA 1.724 53.858 52.037 0.161 0.000 0.620 129 A CB -0.784 18.412 19.000 0.326 0.000 0.822 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.610 122.408 122.820 0.331 0.000 1.908 130 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 130 A C 2.254 179.992 177.584 0.258 0.000 1.181 130 A CA 1.968 54.225 52.037 0.368 0.000 0.627 130 A CB -1.023 18.133 19.000 0.259 0.000 0.818 130 A HN 0.422 nan 8.150 nan 0.000 0.445 131 V N 0.406 120.390 119.914 0.116 0.000 2.343 131 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 131 V C 2.387 178.523 176.094 0.070 0.000 1.051 131 V CA 2.378 64.705 62.300 0.046 0.000 1.036 131 V CB -1.046 30.767 31.823 -0.018 0.000 0.654 131 V HN 0.769 nan 8.190 nan 0.000 0.451 132 N N -0.291 118.465 118.700 0.093 0.000 2.142 132 N HA -0.141 4.596 4.740 -0.005 0.000 0.186 132 N C 1.678 177.301 175.510 0.188 0.000 1.023 132 N CA 1.439 54.555 53.050 0.110 0.000 0.852 132 N CB -0.282 38.300 38.487 0.157 0.000 0.998 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 F N 0.385 120.500 119.950 0.276 0.000 2.202 133 F HA -0.134 4.391 4.527 -0.004 0.000 0.301 133 F C 2.279 178.356 175.800 0.461 0.000 1.082 133 F CA 0.944 59.231 58.000 0.478 0.000 1.313 133 F CB -0.137 39.159 39.000 0.492 0.000 1.024 133 F HN 0.145 nan 8.300 nan 0.000 0.495 134 A N -0.386 122.613 122.820 0.298 0.000 2.119 134 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 134 A C 1.231 178.721 177.584 -0.156 0.000 1.153 134 A CA 0.625 52.504 52.037 -0.263 0.000 0.692 134 A CB -0.483 18.072 19.000 -0.742 0.000 0.799 134 A HN 0.233 nan 8.150 nan 0.000 0.458 135 K N 1.780 122.211 120.400 0.052 0.000 2.502 135 K HA 0.241 4.558 4.320 -0.005 0.000 0.244 135 K C -0.558 176.118 176.600 0.126 0.000 1.249 135 K CA 0.254 56.573 56.287 0.053 0.000 1.193 135 K CB -0.198 32.317 32.500 0.025 0.000 1.674 135 K HN 0.506 nan 8.250 nan 0.000 0.302 136 S N -1.243 114.602 115.700 0.241 0.000 2.588 136 S HA 0.282 4.749 4.470 -0.005 0.000 0.269 136 S C 0.535 175.330 174.600 0.325 0.000 1.157 136 S CA -1.183 57.179 58.200 0.270 0.000 0.824 136 S CB 1.929 65.439 63.200 0.516 0.000 1.126 136 S HN 0.462 nan 8.310 nan 0.000 0.464 137 R N -0.220 120.439 120.500 0.264 0.000 2.091 137 R HA -0.124 4.213 4.340 -0.005 0.000 0.238 137 R C 1.916 178.421 176.300 0.342 0.000 1.136 137 R CA 2.128 58.376 56.100 0.246 0.000 0.959 137 R CB -0.511 29.908 30.300 0.199 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.611 122.089 121.300 0.297 0.000 2.317 138 W HA -0.328 4.330 4.660 -0.003 0.000 0.318 138 W C 1.897 178.579 176.519 0.271 0.000 1.227 138 W CA 2.043 59.578 57.345 0.316 0.000 1.269 138 W CB -0.992 28.758 29.460 0.483 0.000 1.155 138 W HN 0.218 nan 8.180 nan 0.000 0.484 139 Y N 1.737 122.064 120.300 0.045 0.000 2.145 139 Y HA -0.264 4.284 4.550 -0.005 0.000 0.286 139 Y C 2.482 178.287 175.900 -0.158 0.000 1.145 139 Y CA 2.654 60.573 58.100 -0.301 0.000 1.148 139 Y CB -0.997 37.442 38.460 -0.036 0.000 0.981 139 Y HN -0.028 nan 8.280 nan 0.000 0.507 140 N N -0.096 118.682 118.700 0.130 0.000 2.120 140 N HA -0.185 4.553 4.740 -0.005 0.000 0.188 140 N C 1.602 177.069 175.510 -0.072 0.000 1.024 140 N CA 1.601 54.675 53.050 0.039 0.000 0.852 140 N CB -0.197 38.367 38.487 0.128 0.000 1.003 140 N HN 0.535 nan 8.380 nan 0.000 0.424 141 Q N -0.166 119.615 119.800 -0.031 0.000 2.187 141 Q HA -0.006 4.332 4.340 -0.005 0.000 0.199 141 Q C 0.687 176.623 176.000 -0.107 0.000 0.957 141 Q CA 0.937 56.717 55.803 -0.038 0.000 0.857 141 Q CB -0.114 28.644 28.738 0.033 0.000 0.929 141 Q HN 0.426 nan 8.270 nan 0.000 0.453 142 T N -1.747 112.681 114.554 -0.210 0.000 3.410 142 T HA 0.283 4.630 4.350 -0.005 0.000 0.328 142 T C -2.294 172.133 174.700 -0.456 0.000 1.567 142 T CA -1.541 60.410 62.100 -0.249 0.000 1.626 142 T CB 1.372 70.154 68.868 -0.143 0.000 0.939 142 T HN -0.099 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.217 143 P C 1.149 178.146 177.300 -0.504 0.000 1.150 143 P CA 0.972 63.618 63.100 -0.756 0.000 0.832 143 P CB 0.248 31.557 31.700 -0.651 0.000 0.787 144 N N 0.085 118.600 118.700 -0.309 0.000 2.084 144 N HA -0.139 4.598 4.740 -0.005 0.000 0.190 144 N C 2.017 177.403 175.510 -0.206 0.000 1.030 144 N CA 1.028 53.948 53.050 -0.216 0.000 0.849 144 N CB -0.874 37.521 38.487 -0.153 0.000 1.012 144 N HN 0.169 nan 8.380 nan 0.000 0.423 145 R N 0.809 121.193 120.500 -0.192 0.000 2.073 145 R HA -0.015 4.322 4.340 -0.005 0.000 0.234 145 R C 1.999 178.214 176.300 -0.141 0.000 1.134 145 R CA 1.472 57.503 56.100 -0.116 0.000 0.952 145 R CB -0.288 29.993 30.300 -0.032 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 A N 1.253 123.835 122.820 -0.397 0.000 1.940 146 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 146 A C 2.013 179.470 177.584 -0.211 0.000 1.176 146 A CA 1.739 53.375 52.037 -0.669 0.000 0.631 146 A CB -0.394 17.726 19.000 -1.467 0.000 0.814 146 A HN 0.384 nan 8.150 nan 0.000 0.446 147 K N -0.719 119.583 120.400 -0.164 0.000 2.063 147 K HA -0.140 4.178 4.320 -0.005 0.000 0.208 147 K C 2.356 178.944 176.600 -0.020 0.000 1.048 147 K CA 1.500 57.780 56.287 -0.011 0.000 0.928 147 K CB -0.195 32.282 32.500 -0.038 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.480 120.929 120.500 -0.086 0.000 2.073 148 R HA -0.089 4.249 4.340 -0.005 0.000 0.234 148 R C 2.303 178.616 176.300 0.023 0.000 1.134 148 R CA 1.186 57.213 56.100 -0.121 0.000 0.952 148 R CB -0.323 29.765 30.300 -0.353 0.000 0.850 148 R HN 0.145 nan 8.270 nan 0.000 0.433 149 I N 1.106 121.729 120.570 0.089 0.000 2.163 149 I HA -0.274 3.893 4.170 -0.005 0.000 0.243 149 I C 2.432 178.520 176.117 -0.048 0.000 1.085 149 I CA 1.527 62.852 61.300 0.042 0.000 1.347 149 I CB -0.868 37.271 38.000 0.232 0.000 1.044 149 I HN 0.191 nan 8.210 nan 0.000 0.408 150 I N 0.928 121.578 120.570 0.133 0.000 2.208 150 I HA -0.337 3.830 4.170 -0.005 0.000 0.245 150 I C 2.709 178.906 176.117 0.133 0.000 1.097 150 I CA 2.083 63.506 61.300 0.205 0.000 1.363 150 I CB -0.538 37.613 38.000 0.252 0.000 1.051 150 I HN 0.368 nan 8.210 nan 0.000 0.413 151 T N -1.577 113.013 114.554 0.060 0.000 2.833 151 T HA -0.093 4.254 4.350 -0.005 0.000 0.269 151 T C 1.798 176.477 174.700 -0.036 0.000 1.054 151 T CA 1.188 63.303 62.100 0.026 0.000 1.135 151 T CB -0.747 68.124 68.868 0.006 0.000 0.869 151 T HN 0.145 nan 8.240 nan 0.000 0.466 152 V N 0.369 120.226 119.914 -0.094 0.000 2.358 152 V HA 0.001 4.118 4.120 -0.005 0.000 0.246 152 V C 2.372 178.298 176.094 -0.281 0.000 1.047 152 V CA 1.619 63.772 62.300 -0.246 0.000 1.035 152 V CB -0.906 30.713 31.823 -0.340 0.000 0.658 152 V HN 0.477 nan 8.190 nan 0.000 0.452 153 F N -0.061 119.802 119.950 -0.144 0.000 2.171 153 F HA -0.168 4.357 4.527 -0.003 0.000 0.300 153 F C 2.715 178.420 175.800 -0.159 0.000 1.090 153 F CA 1.707 59.628 58.000 -0.132 0.000 1.293 153 F CB -0.176 38.829 39.000 0.008 0.000 1.013 153 F HN -0.034 nan 8.300 nan 0.000 0.486 154 R N 0.141 120.716 120.500 0.125 0.000 2.073 154 R HA -0.129 4.208 4.340 -0.005 0.000 0.229 154 R C 2.193 178.399 176.300 -0.156 0.000 1.120 154 R CA 1.908 58.063 56.100 0.093 0.000 0.967 154 R CB -0.326 30.053 30.300 0.132 0.000 0.862 154 R HN 0.346 nan 8.270 nan 0.000 0.436 155 T N -4.444 109.990 114.554 -0.199 0.000 3.015 155 T HA 0.174 4.521 4.350 -0.005 0.000 0.250 155 T C 1.242 175.737 174.700 -0.342 0.000 1.057 155 T CA 0.590 62.551 62.100 -0.231 0.000 1.066 155 T CB 0.653 69.447 68.868 -0.124 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 1.878 110.424 108.800 -0.425 0.000 2.179 156 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.257 156 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.257 156 G C 0.209 174.864 174.900 -0.407 0.000 1.010 156 G CA 0.791 45.616 45.100 -0.458 0.000 0.736 156 G HN 1.313 nan 8.290 nan 0.000 0.513 157 T N -4.456 109.884 114.554 -0.355 0.000 2.916 157 T HA 0.577 4.924 4.350 -0.005 0.000 0.292 157 T C 0.439 174.982 174.700 -0.262 0.000 1.064 157 T CA -0.602 61.331 62.100 -0.278 0.000 1.011 157 T CB 1.485 70.293 68.868 -0.098 0.000 1.152 157 T HN 0.288 nan 8.240 nan 0.000 0.510 158 W N 0.416 121.709 121.300 -0.012 0.000 3.388 158 W HA 0.213 4.870 4.660 -0.004 0.000 0.324 158 W C 0.867 177.434 176.519 0.080 0.000 1.250 158 W CA -0.603 56.766 57.345 0.040 0.000 1.809 158 W CB 0.138 29.604 29.460 0.010 0.000 1.083 158 W HN 0.756 nan 8.180 nan 0.000 0.685 159 D N 0.889 121.417 120.400 0.214 0.000 2.172 159 D HA -0.247 4.391 4.640 -0.005 0.000 0.196 159 D C 2.215 178.585 176.300 0.116 0.000 0.999 159 D CA 1.831 55.913 54.000 0.138 0.000 0.856 159 D CB -0.689 40.148 40.800 0.063 0.000 0.934 159 D HN 0.195 nan 8.370 nan 0.000 0.453 160 A N -0.585 122.300 122.820 0.108 0.000 2.121 160 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 160 A C 1.405 178.902 177.584 -0.143 0.000 1.154 160 A CA 0.828 52.842 52.037 -0.039 0.000 0.679 160 A CB -0.602 18.332 19.000 -0.110 0.000 0.795 160 A HN 0.305 nan 8.150 nan 0.000 0.458 161 Y N -1.060 119.299 120.300 0.099 0.000 2.458 161 Y HA 0.257 4.805 4.550 -0.005 0.000 0.256 161 Y C 0.427 176.343 175.900 0.026 0.000 1.159 161 Y CA -0.223 57.916 58.100 0.064 0.000 1.261 161 Y CB 0.340 38.858 38.460 0.096 0.000 1.119 161 Y HN -0.024 nan 8.280 nan 0.000 0.524 162 K N 1.785 122.274 120.400 0.148 0.000 2.383 162 K HA 0.106 4.423 4.320 -0.005 0.000 0.286 162 K C 0.146 176.767 176.600 0.034 0.000 1.051 162 K CA 0.455 56.791 56.287 0.082 0.000 0.974 162 K CB 0.021 32.569 32.500 0.081 0.000 0.968 162 K HN 0.187 nan 8.250 nan 0.000 0.475 163 N N 0.466 119.179 118.700 0.022 0.000 2.993 163 N HA -0.156 4.581 4.740 -0.005 0.000 0.207 163 N C -0.646 174.862 175.510 -0.004 0.000 0.916 163 N CA 0.880 53.932 53.050 0.003 0.000 1.033 163 N CB -1.727 36.758 38.487 -0.005 0.000 1.028 163 N HN 0.350 nan 8.380 nan 0.000 0.565 164 L N 0.000 121.227 121.223 0.007 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.840 54.840 0.000 0.000 0.813 164 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502