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 1zck_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFXXGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGXKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKXRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.315 177.300 0.025 0.000 1.155 9 P CA 0.000 63.154 63.100 0.090 0.000 0.800 9 P CB 0.000 31.724 31.700 0.040 0.000 0.726 10 V N -0.693 119.221 119.914 0.001 0.000 2.532 10 V HA 0.776 4.906 4.120 0.016 0.000 0.295 10 V C -0.125 175.962 176.094 -0.013 0.000 1.041 10 V CA -0.296 62.002 62.300 -0.004 0.000 0.926 10 V CB 2.332 34.151 31.823 -0.007 0.000 0.992 10 V HN 0.742 nan 8.190 nan 0.000 0.457 11 E N 3.036 123.237 120.200 0.003 0.000 2.176 11 E HA 0.652 5.012 4.350 0.016 0.000 0.267 11 E C -1.698 174.951 176.600 0.082 0.000 0.893 11 E CA -0.766 55.654 56.400 0.033 0.000 0.761 11 E CB 2.234 31.951 29.700 0.027 0.000 1.133 11 E HN 0.896 nan 8.360 nan 0.000 0.409 12 V N 4.081 124.102 119.914 0.179 0.000 2.588 12 V HA 0.687 4.817 4.120 0.016 0.000 0.304 12 V C -0.996 175.305 176.094 0.345 0.000 1.042 12 V CA -0.005 62.446 62.300 0.251 0.000 0.877 12 V CB 1.877 33.897 31.823 0.330 0.000 0.996 12 V HN 0.843 nan 8.190 nan 0.000 0.425 13 T N 3.303 118.069 114.554 0.353 0.000 2.893 13 T HA 0.564 4.923 4.350 0.016 0.000 0.293 13 T C -0.335 174.615 174.700 0.417 0.000 1.027 13 T CA -0.175 62.086 62.100 0.269 0.000 0.988 13 T CB 1.839 70.794 68.868 0.146 0.000 1.043 13 T HN 0.795 nan 8.240 nan 0.000 0.461 14 Y N 1.544 121.874 120.300 0.050 0.000 3.274 14 Y HA 0.371 4.930 4.550 0.015 0.000 0.174 14 Y C 1.125 176.942 175.900 -0.138 0.000 0.880 14 Y CA -0.578 57.482 58.100 -0.066 0.000 1.793 14 Y CB 0.473 38.827 38.460 -0.177 0.000 1.409 14 Y HN 0.431 nan 8.280 nan 0.000 0.368 15 K N 0.972 121.114 120.400 -0.430 0.000 3.946 15 K HA 0.163 4.493 4.320 0.016 0.000 0.173 15 K C -0.024 176.450 176.600 -0.209 0.000 1.146 15 K CA 0.139 56.133 56.287 -0.489 0.000 1.694 15 K CB -1.080 30.997 32.500 -0.705 0.000 2.333 15 K HN 0.355 nan 8.250 nan 0.000 0.498 19 F N 3.927 124.001 119.950 0.208 0.000 2.546 19 F HA 0.586 5.122 4.527 0.014 0.000 0.320 19 F C -0.548 175.323 175.800 0.120 0.000 1.076 19 F CA -1.111 57.035 58.000 0.244 0.000 0.928 19 F CB 1.935 41.117 39.000 0.305 0.000 1.189 19 F HN 0.283 nan 8.300 nan 0.000 0.465 20 L N 4.030 125.416 121.223 0.271 0.000 2.342 20 L HA 0.571 4.921 4.340 0.016 0.000 0.276 20 L C -1.009 175.923 176.870 0.102 0.000 0.997 20 L CA -0.282 54.589 54.840 0.051 0.000 0.838 20 L CB 0.841 42.819 42.059 -0.135 0.000 1.224 20 L HN 0.476 nan 8.230 nan 0.000 0.416 21 I N 4.746 125.355 120.570 0.065 0.000 2.291 21 I HA 0.269 4.448 4.170 0.016 0.000 0.292 21 I C 0.509 176.635 176.117 0.015 0.000 1.064 21 I CA 0.045 61.370 61.300 0.042 0.000 1.269 21 I CB 1.168 39.163 38.000 -0.008 0.000 1.418 21 I HN 0.599 nan 8.210 nan 0.000 0.485 22 T N 4.221 118.821 114.554 0.077 0.000 2.870 22 T HA 0.466 4.825 4.350 0.016 0.000 0.277 22 T C -0.404 174.312 174.700 0.025 0.000 1.000 22 T CA -0.410 61.764 62.100 0.124 0.000 0.982 22 T CB 0.873 69.904 68.868 0.271 0.000 1.249 22 T HN 0.475 nan 8.240 nan 0.000 0.589 23 H N 0.834 119.923 119.070 0.032 0.000 2.508 23 H HA 0.456 5.021 4.556 0.015 0.000 0.344 23 H C 0.011 175.127 175.328 -0.353 0.000 1.192 23 H CA -0.478 55.518 56.048 -0.086 0.000 1.290 23 H CB 0.560 30.272 29.762 -0.084 0.000 1.571 23 H HN 0.438 nan 8.280 nan 0.000 0.555 24 N N 2.797 121.323 118.700 -0.290 0.000 2.442 24 N HA 0.083 4.832 4.740 0.016 0.000 0.265 24 N C -2.361 172.816 175.510 -0.555 0.000 1.138 24 N CA -1.241 51.437 53.050 -0.620 0.000 0.956 24 N CB 0.442 38.814 38.487 -0.192 0.000 1.067 24 N HN 0.362 nan 8.380 nan 0.000 0.474 25 P HA 0.293 nan 4.420 nan 0.000 0.302 25 P C -0.824 176.148 177.300 -0.547 0.000 1.307 25 P CA -0.360 62.219 63.100 -0.868 0.000 0.754 25 P CB 0.585 31.335 31.700 -1.584 0.000 1.298 26 T N -4.601 109.711 114.554 -0.402 0.000 2.907 26 T HA 0.315 4.675 4.350 0.016 0.000 0.292 26 T C 0.939 175.538 174.700 -0.169 0.000 1.043 26 T CA -0.778 61.200 62.100 -0.203 0.000 1.003 26 T CB 0.625 69.419 68.868 -0.123 0.000 1.084 26 T HN 0.296 nan 8.240 nan 0.000 0.483 27 N N 0.290 118.958 118.700 -0.054 0.000 2.258 27 N HA -0.166 4.584 4.740 0.016 0.000 0.187 27 N C 2.019 177.511 175.510 -0.030 0.000 1.012 27 N CA 1.059 54.102 53.050 -0.012 0.000 0.870 27 N CB -0.147 38.357 38.487 0.029 0.000 0.977 27 N HN 0.770 nan 8.380 nan 0.000 0.434 28 A N 0.382 123.176 122.820 -0.044 0.000 1.930 28 A HA -0.067 4.263 4.320 0.016 0.000 0.215 28 A C 2.070 179.630 177.584 -0.042 0.000 1.176 28 A CA 1.531 53.547 52.037 -0.035 0.000 0.632 28 A CB -0.477 18.503 19.000 -0.033 0.000 0.819 28 A HN 0.398 nan 8.150 nan 0.000 0.445 29 T N -2.949 111.561 114.554 -0.073 0.000 3.186 29 T HA 0.265 4.624 4.350 0.016 0.000 0.257 29 T C 1.206 175.877 174.700 -0.047 0.000 1.029 29 T CA 0.170 62.234 62.100 -0.060 0.000 0.916 29 T CB -0.014 68.805 68.868 -0.083 0.000 1.041 29 T HN 0.036 nan 8.240 nan 0.000 0.562 30 L N 1.939 123.126 121.223 -0.059 0.000 2.083 30 L HA 0.065 4.415 4.340 0.016 0.000 0.209 30 L C 2.117 179.036 176.870 0.081 0.000 1.083 30 L CA 1.462 56.293 54.840 -0.016 0.000 0.752 30 L CB -0.774 41.269 42.059 -0.027 0.000 0.899 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 N N -0.169 118.560 118.700 0.048 0.000 2.084 31 N HA -0.182 4.567 4.740 0.016 0.000 0.190 31 N C 1.744 177.287 175.510 0.055 0.000 1.030 31 N CA 1.366 54.445 53.050 0.048 0.000 0.849 31 N CB -0.137 38.366 38.487 0.027 0.000 1.012 31 N HN 0.415 nan 8.380 nan 0.000 0.423 32 K N -0.105 120.330 120.400 0.059 0.000 2.097 32 K HA -0.090 4.239 4.320 0.016 0.000 0.205 32 K C 1.893 178.554 176.600 0.102 0.000 1.050 32 K CA 0.598 56.921 56.287 0.060 0.000 0.938 32 K CB -0.252 32.276 32.500 0.048 0.000 0.718 32 K HN 0.068 nan 8.250 nan 0.000 0.442 33 F N 2.191 122.113 119.950 -0.046 0.000 2.069 33 F HA -0.187 4.331 4.527 -0.016 0.000 0.298 33 F C 1.906 177.700 175.800 -0.011 0.000 1.113 33 F CA 1.308 59.278 58.000 -0.051 0.000 1.214 33 F CB -0.317 38.603 39.000 -0.133 0.000 0.978 33 F HN -0.127 nan 8.300 nan 0.000 0.474 34 I N 0.191 120.757 120.570 -0.008 0.000 2.208 34 I HA -0.306 3.874 4.170 0.016 0.000 0.245 34 I C 2.506 178.575 176.117 -0.079 0.000 1.097 34 I CA 1.862 63.110 61.300 -0.086 0.000 1.363 34 I CB -0.691 37.322 38.000 0.021 0.000 1.051 34 I HN 0.293 nan 8.210 nan 0.000 0.413 35 E N 1.040 121.221 120.200 -0.030 0.000 2.058 35 E HA -0.265 4.095 4.350 0.016 0.000 0.194 35 E C 2.049 178.625 176.600 -0.039 0.000 0.997 35 E CA 1.376 57.761 56.400 -0.025 0.000 0.801 35 E CB 0.115 29.811 29.700 -0.007 0.000 0.746 35 E HN 0.366 nan 8.360 nan 0.000 0.450 36 E N 0.627 120.805 120.200 -0.036 0.000 2.047 36 E HA -0.147 4.213 4.350 0.016 0.000 0.191 36 E C 2.372 179.006 176.600 0.056 0.000 0.987 36 E CA 0.690 57.095 56.400 0.008 0.000 0.799 36 E CB -0.316 29.430 29.700 0.077 0.000 0.752 36 E HN 0.394 nan 8.360 nan 0.000 0.449 37 L N 0.830 122.002 121.223 -0.086 0.000 2.042 37 L HA -0.228 4.122 4.340 0.016 0.000 0.210 37 L C 2.508 179.387 176.870 0.016 0.000 1.076 37 L CA 1.417 56.214 54.840 -0.071 0.000 0.749 37 L CB -0.414 41.471 42.059 -0.290 0.000 0.893 37 L HN 0.090 nan 8.230 nan 0.000 0.432 38 K N 0.159 120.543 120.400 -0.026 0.000 2.097 38 K HA -0.192 4.137 4.320 0.016 0.000 0.206 38 K C 2.109 178.702 176.600 -0.013 0.000 1.049 38 K CA 1.348 57.627 56.287 -0.012 0.000 0.933 38 K CB -0.069 32.418 32.500 -0.021 0.000 0.717 38 K HN 0.298 nan 8.250 nan 0.000 0.442 39 K N -0.363 120.008 120.400 -0.047 0.000 2.211 39 K HA -0.117 4.213 4.320 0.016 0.000 0.203 39 K C 1.528 178.038 176.600 -0.150 0.000 1.050 39 K CA 1.078 57.292 56.287 -0.122 0.000 0.945 39 K CB -0.005 32.373 32.500 -0.204 0.000 0.732 39 K HN 0.151 nan 8.250 nan 0.000 0.451 40 Y N 0.228 120.516 120.300 -0.020 0.000 2.529 40 Y HA 0.080 4.636 4.550 0.010 0.000 0.290 40 Y C 1.367 177.272 175.900 0.007 0.000 1.177 40 Y CA 0.557 58.656 58.100 -0.002 0.000 1.305 40 Y CB 0.362 38.822 38.460 -0.000 0.000 1.047 40 Y HN 0.232 nan 8.280 nan 0.000 0.522 41 G N 0.782 109.650 108.800 0.115 0.000 2.176 41 G HA2 -0.270 3.700 3.960 0.016 0.000 0.252 41 G HA3 -0.270 3.700 3.960 0.016 0.000 0.252 41 G C 0.157 175.104 174.900 0.077 0.000 1.024 41 G CA 0.246 45.392 45.100 0.076 0.000 0.755 41 G HN 0.474 nan 8.290 nan 0.000 0.507 42 V N -1.164 118.799 119.914 0.081 0.000 2.614 42 V HA 0.760 4.889 4.120 0.016 0.000 0.291 42 V C 1.108 177.217 176.094 0.025 0.000 1.049 42 V CA 1.053 63.385 62.300 0.054 0.000 1.038 42 V CB 1.223 33.072 31.823 0.042 0.000 0.980 42 V HN 0.874 nan 8.190 nan 0.000 0.481 43 T N 0.867 115.427 114.554 0.011 0.000 2.985 43 T HA 0.304 4.663 4.350 0.016 0.000 0.254 43 T C 0.623 175.336 174.700 0.022 0.000 1.021 43 T CA 0.438 62.541 62.100 0.006 0.000 0.957 43 T CB 0.016 68.872 68.868 -0.021 0.000 1.047 43 T HN 0.810 nan 8.240 nan 0.000 0.511 44 T N 1.726 116.290 114.554 0.017 0.000 2.956 44 T HA 0.667 5.026 4.350 0.016 0.000 0.312 44 T C -1.222 173.502 174.700 0.040 0.000 1.151 44 T CA -0.630 61.485 62.100 0.025 0.000 1.024 44 T CB 2.094 70.960 68.868 -0.003 0.000 1.140 44 T HN 0.188 nan 8.240 nan 0.000 0.473 45 I N 1.967 122.543 120.570 0.010 0.000 2.465 45 I HA 0.551 4.730 4.170 0.016 0.000 0.291 45 I C -0.821 175.242 176.117 -0.089 0.000 1.014 45 I CA -1.154 60.173 61.300 0.045 0.000 1.093 45 I CB 2.134 40.222 38.000 0.147 0.000 1.267 45 I HN 0.269 nan 8.210 nan 0.000 0.431 46 V N 6.655 126.522 119.914 -0.079 0.000 2.357 46 V HA 0.417 4.546 4.120 0.016 0.000 0.284 46 V C -0.013 175.911 176.094 -0.284 0.000 1.018 46 V CA -0.675 61.485 62.300 -0.234 0.000 0.841 46 V CB 1.507 33.273 31.823 -0.096 0.000 0.991 46 V HN 0.635 nan 8.190 nan 0.000 0.437 47 R N 3.406 123.691 120.500 -0.358 0.000 2.198 47 R HA 0.327 4.677 4.340 0.016 0.000 0.339 47 R C 0.613 176.729 176.300 -0.307 0.000 1.020 47 R CA -0.315 55.515 56.100 -0.450 0.000 0.864 47 R CB 1.564 31.626 30.300 -0.397 0.000 1.105 47 R HN 0.708 nan 8.270 nan 0.000 0.463 48 V N -1.336 118.372 119.914 -0.344 0.000 3.647 48 V HA 0.179 4.309 4.120 0.016 0.000 0.279 48 V C 0.569 176.363 176.094 -0.500 0.000 1.314 48 V CA 0.064 62.117 62.300 -0.412 0.000 1.125 48 V CB -0.388 31.087 31.823 -0.579 0.000 0.907 48 V HN 0.602 nan 8.190 nan 0.000 0.434 49 c N -0.851 117.553 118.600 -0.327 0.000 3.455 49 c HA 0.460 5.039 4.570 0.016 0.000 0.357 49 c C 0.438 174.440 174.090 -0.148 0.000 3.109 49 c CA -0.725 55.459 56.329 -0.241 0.000 1.483 49 c CB 1.362 43.758 42.510 -0.189 0.000 3.542 49 c HN 0.562 nan 8.230 nan 0.000 0.511 50 E N 0.798 120.940 120.200 -0.095 0.000 2.442 50 E HA 0.325 4.684 4.350 0.016 0.000 0.262 50 E C -0.391 176.169 176.600 -0.066 0.000 1.004 50 E CA 0.015 56.374 56.400 -0.067 0.000 0.928 50 E CB 0.540 30.215 29.700 -0.042 0.000 0.937 50 E HN 0.682 nan 8.360 nan 0.000 0.446 51 A N 3.543 126.308 122.820 -0.091 0.000 2.279 51 A HA 0.186 4.515 4.320 0.016 0.000 0.306 51 A C 0.728 178.244 177.584 -0.114 0.000 1.300 51 A CA -0.167 51.780 52.037 -0.149 0.000 0.925 51 A CB 0.264 19.163 19.000 -0.170 0.000 1.152 51 A HN 0.748 nan 8.150 nan 0.000 0.544 52 T N -0.694 113.811 114.554 -0.082 0.000 3.022 52 T HA 0.307 4.666 4.350 0.016 0.000 0.250 52 T C 0.206 174.950 174.700 0.073 0.000 1.060 52 T CA 0.632 62.741 62.100 0.016 0.000 1.013 52 T CB -0.499 68.420 68.868 0.085 0.000 0.982 52 T HN 0.799 nan 8.240 nan 0.000 0.508 53 Y N -0.398 119.887 120.300 -0.026 0.000 2.581 53 Y HA 0.768 5.337 4.550 0.032 0.000 0.345 53 Y C -0.917 174.979 175.900 -0.007 0.000 1.036 53 Y CA -2.293 55.790 58.100 -0.028 0.000 1.042 53 Y CB 0.705 39.130 38.460 -0.059 0.000 1.289 53 Y HN -0.100 nan 8.280 nan 0.000 0.471 54 D N 0.699 121.187 120.400 0.147 0.000 2.389 54 D HA 0.189 4.839 4.640 0.016 0.000 0.247 54 D C 0.862 177.259 176.300 0.161 0.000 1.128 54 D CA 0.366 54.414 54.000 0.079 0.000 0.884 54 D CB 1.348 42.194 40.800 0.077 0.000 1.194 54 D HN 0.787 nan 8.370 nan 0.000 0.441 55 T N -1.000 113.595 114.554 0.070 0.000 3.105 55 T HA -0.002 4.357 4.350 0.016 0.000 0.253 55 T C 1.704 176.466 174.700 0.104 0.000 1.047 55 T CA 0.465 62.635 62.100 0.117 0.000 0.944 55 T CB -0.357 68.525 68.868 0.024 0.000 1.016 55 T HN 0.461 nan 8.240 nan 0.000 0.544 56 T N 1.081 115.684 114.554 0.082 0.000 2.684 56 T HA -0.080 4.279 4.350 0.016 0.000 0.267 56 T C 1.747 176.493 174.700 0.077 0.000 1.036 56 T CA 0.781 62.922 62.100 0.069 0.000 1.148 56 T CB -0.724 68.176 68.868 0.053 0.000 0.863 56 T HN 0.212 nan 8.240 nan 0.000 0.436 57 L N 0.994 122.270 121.223 0.088 0.000 2.046 57 L HA 0.070 4.419 4.340 0.016 0.000 0.208 57 L C 2.872 179.798 176.870 0.093 0.000 1.077 57 L CA 1.103 55.992 54.840 0.082 0.000 0.747 57 L CB -0.712 41.395 42.059 0.082 0.000 0.896 57 L HN 0.205 nan 8.230 nan 0.000 0.432 58 V N -0.704 119.288 119.914 0.130 0.000 2.295 58 V HA -0.243 3.887 4.120 0.016 0.000 0.246 58 V C 2.499 178.658 176.094 0.107 0.000 1.049 58 V CA 1.616 63.999 62.300 0.140 0.000 1.024 58 V CB -0.588 31.368 31.823 0.222 0.000 0.648 58 V HN 0.431 nan 8.190 nan 0.000 0.447 59 E N 0.042 120.306 120.200 0.106 0.000 2.110 59 E HA -0.197 4.162 4.350 0.016 0.000 0.193 59 E C 2.256 178.902 176.600 0.076 0.000 0.988 59 E CA 0.852 57.313 56.400 0.101 0.000 0.804 59 E CB -0.249 29.515 29.700 0.105 0.000 0.745 59 E HN 0.471 nan 8.360 nan 0.000 0.458 60 K N 0.810 121.248 120.400 0.065 0.000 2.147 60 K HA -0.095 4.235 4.320 0.016 0.000 0.205 60 K C 1.612 178.237 176.600 0.041 0.000 1.049 60 K CA 0.658 56.974 56.287 0.048 0.000 0.936 60 K CB 0.022 32.548 32.500 0.044 0.000 0.722 60 K HN 0.118 nan 8.250 nan 0.000 0.446 61 E N -0.229 119.999 120.200 0.046 0.000 2.502 61 E HA 0.011 4.370 4.350 0.016 0.000 0.194 61 E C 0.783 177.402 176.600 0.031 0.000 1.062 61 E CA 0.421 56.842 56.400 0.035 0.000 0.867 61 E CB 0.129 29.850 29.700 0.034 0.000 0.888 61 E HN 0.473 nan 8.360 nan 0.000 0.510 62 G N 1.407 110.231 108.800 0.039 0.000 2.132 62 G HA2 -0.206 3.764 3.960 0.016 0.000 0.234 62 G HA3 -0.206 3.764 3.960 0.016 0.000 0.234 62 G C 0.093 175.021 174.900 0.048 0.000 0.989 62 G CA -0.178 44.943 45.100 0.035 0.000 0.676 62 G HN 0.155 nan 8.290 nan 0.000 0.522 63 I N 1.457 122.067 120.570 0.066 0.000 2.354 63 I HA 0.337 4.517 4.170 0.016 0.000 0.286 63 I C 0.397 176.588 176.117 0.123 0.000 1.007 63 I CA -1.608 59.738 61.300 0.077 0.000 1.167 63 I CB 0.695 38.731 38.000 0.060 0.000 1.320 63 I HN 0.207 nan 8.210 nan 0.000 0.458 64 H N 6.094 125.168 119.070 0.006 0.000 2.646 64 H HA 0.459 5.024 4.556 0.015 0.000 0.325 64 H C -0.930 174.390 175.328 -0.013 0.000 1.075 64 H CA -0.050 55.996 56.048 -0.004 0.000 1.421 64 H CB 1.094 30.844 29.762 -0.020 0.000 1.461 64 H HN 0.298 nan 8.280 nan 0.000 0.525 65 V N 7.394 127.047 119.914 -0.436 0.000 2.435 65 V HA 0.272 4.402 4.120 0.016 0.000 0.290 65 V C -0.132 175.593 176.094 -0.615 0.000 1.030 65 V CA -0.773 61.304 62.300 -0.371 0.000 0.881 65 V CB 1.321 33.049 31.823 -0.157 0.000 0.983 65 V HN 0.611 nan 8.190 nan 0.000 0.445 66 L N 4.072 124.967 121.223 -0.547 0.000 2.333 66 L HA 0.585 4.935 4.340 0.016 0.000 0.280 66 L C -0.831 175.695 176.870 -0.574 0.000 1.004 66 L CA -0.583 53.865 54.840 -0.654 0.000 0.820 66 L CB 1.986 43.431 42.059 -1.023 0.000 1.247 66 L HN 0.527 nan 8.230 nan 0.000 0.416 67 D N 3.386 123.577 120.400 -0.349 0.000 2.443 67 D HA 0.222 4.872 4.640 0.016 0.000 0.221 67 D C -0.905 175.468 176.300 0.121 0.000 1.097 67 D CA -0.085 53.820 54.000 -0.159 0.000 0.865 67 D CB 0.964 41.710 40.800 -0.091 0.000 1.034 67 D HN 0.294 nan 8.370 nan 0.000 0.511 68 W N 3.427 124.705 121.300 -0.037 0.000 2.165 68 W HA 0.279 4.953 4.660 0.022 0.000 0.288 68 W C -2.445 174.070 176.519 -0.008 0.000 0.900 68 W CA -2.620 54.737 57.345 0.020 0.000 1.914 68 W CB -0.096 29.416 29.460 0.086 0.000 2.091 68 W HN 0.111 nan 8.180 nan 0.000 0.399 69 P HA 0.201 nan 4.420 nan 0.000 0.271 69 P C -0.455 176.890 177.300 0.074 0.000 1.216 69 P CA 0.447 63.529 63.100 -0.030 0.000 0.776 69 P CB 0.574 32.253 31.700 -0.035 0.000 0.881 74 A N 1.723 124.538 122.820 -0.009 0.000 2.488 74 A HA 0.635 4.965 4.320 0.016 0.000 0.249 74 A C -2.079 175.408 177.584 -0.163 0.000 1.083 74 A CA -0.399 51.596 52.037 -0.070 0.000 0.768 74 A CB -0.477 18.511 19.000 -0.019 0.000 1.017 74 A HN 0.286 nan 8.150 nan 0.000 0.496 75 P HA 0.295 nan 4.420 nan 0.000 0.272 75 P C -2.492 174.464 177.300 -0.574 0.000 1.223 75 P CA -0.862 61.753 63.100 -0.807 0.000 0.784 75 P CB -0.120 30.775 31.700 -1.341 0.000 0.923 76 P HA 0.039 nan 4.420 nan 0.000 0.268 76 P C -0.086 177.043 177.300 -0.285 0.000 1.205 76 P CA -0.024 62.662 63.100 -0.690 0.000 0.771 76 P CB 0.215 31.341 31.700 -0.957 0.000 0.858 77 S N 2.240 117.847 115.700 -0.155 0.000 2.576 77 S HA 0.048 4.528 4.470 0.016 0.000 0.272 77 S C 1.230 175.790 174.600 -0.067 0.000 1.352 77 S CA -0.324 57.823 58.200 -0.088 0.000 1.021 77 S CB 0.215 63.381 63.200 -0.057 0.000 0.887 77 S HN 0.333 nan 8.310 nan 0.000 0.542 78 N N 1.195 119.875 118.700 -0.033 0.000 2.137 78 N HA -0.182 4.568 4.740 0.016 0.000 0.190 78 N C 1.700 177.190 175.510 -0.033 0.000 1.017 78 N CA 1.614 54.660 53.050 -0.007 0.000 0.859 78 N CB -0.557 37.929 38.487 -0.002 0.000 1.002 78 N HN 0.797 nan 8.380 nan 0.000 0.428 79 Q N 1.036 120.797 119.800 -0.065 0.000 2.079 79 Q HA 0.079 4.429 4.340 0.016 0.000 0.200 79 Q C 2.034 177.916 176.000 -0.197 0.000 0.974 79 Q CA 0.958 56.697 55.803 -0.107 0.000 0.840 79 Q CB -0.213 28.462 28.738 -0.105 0.000 0.898 79 Q HN 0.389 nan 8.270 nan 0.000 0.430 80 I N -0.786 119.661 120.570 -0.206 0.000 2.226 80 I HA -0.255 3.924 4.170 0.016 0.000 0.245 80 I C 1.969 177.979 176.117 -0.177 0.000 1.100 80 I CA 0.843 61.956 61.300 -0.311 0.000 1.374 80 I CB -0.246 37.672 38.000 -0.136 0.000 1.057 80 I HN 0.070 nan 8.210 nan 0.000 0.413 81 V N 0.785 120.674 119.914 -0.043 0.000 2.343 81 V HA -0.306 3.824 4.120 0.016 0.000 0.247 81 V C 2.076 178.254 176.094 0.139 0.000 1.051 81 V CA 1.999 64.364 62.300 0.108 0.000 1.036 81 V CB -0.681 31.229 31.823 0.145 0.000 0.654 81 V HN 0.406 nan 8.190 nan 0.000 0.451 82 D N -0.034 120.387 120.400 0.035 0.000 2.117 82 D HA -0.153 4.496 4.640 0.016 0.000 0.197 82 D C 1.935 178.234 176.300 -0.002 0.000 0.987 82 D CA 1.407 55.422 54.000 0.026 0.000 0.829 82 D CB -0.359 40.435 40.800 -0.011 0.000 0.961 82 D HN 0.410 nan 8.370 nan 0.000 0.460 83 D N -0.163 120.149 120.400 -0.147 0.000 2.144 83 D HA -0.137 4.513 4.640 0.016 0.000 0.199 83 D C 1.849 178.176 176.300 0.046 0.000 0.984 83 D CA 0.430 54.291 54.000 -0.232 0.000 0.834 83 D CB -0.396 39.905 40.800 -0.832 0.000 0.955 83 D HN 0.414 nan 8.370 nan 0.000 0.465 84 W N 0.864 122.110 121.300 -0.090 0.000 2.355 84 W HA -0.187 4.481 4.660 0.013 0.000 0.309 84 W C 1.386 178.069 176.519 0.273 0.000 1.206 84 W CA 0.397 57.947 57.345 0.342 0.000 1.284 84 W CB -0.229 29.412 29.460 0.300 0.000 1.145 84 W HN -0.063 nan 8.180 nan 0.000 0.502 85 L N 1.272 122.579 121.223 0.140 0.000 2.131 85 L HA -0.186 4.164 4.340 0.016 0.000 0.210 85 L C 2.925 179.791 176.870 -0.006 0.000 1.092 85 L CA 2.184 57.032 54.840 0.012 0.000 0.759 85 L CB -1.676 40.459 42.059 0.127 0.000 0.903 85 L HN -0.021 nan 8.230 nan 0.000 0.435 86 S N -0.944 114.781 115.700 0.042 0.000 2.383 86 S HA -0.149 4.330 4.470 0.016 0.000 0.227 86 S C 2.006 176.620 174.600 0.024 0.000 1.026 86 S CA 1.085 59.307 58.200 0.036 0.000 0.981 86 S CB -0.221 63.014 63.200 0.058 0.000 0.818 86 S HN 0.314 nan 8.310 nan 0.000 0.472 87 L N 1.580 122.841 121.223 0.063 0.000 2.056 87 L HA 0.042 4.391 4.340 0.016 0.000 0.207 87 L C 2.293 179.060 176.870 -0.172 0.000 1.078 87 L CA 1.609 56.456 54.840 0.013 0.000 0.749 87 L CB -0.747 41.403 42.059 0.152 0.000 0.901 87 L HN 0.199 nan 8.230 nan 0.000 0.433 88 V N 0.056 119.821 119.914 -0.248 0.000 2.343 88 V HA -0.334 3.796 4.120 0.016 0.000 0.247 88 V C 2.651 178.749 176.094 0.006 0.000 1.051 88 V CA 2.185 64.394 62.300 -0.152 0.000 1.036 88 V CB -0.735 31.042 31.823 -0.076 0.000 0.654 88 V HN 0.546 nan 8.190 nan 0.000 0.451 89 K N -0.004 120.382 120.400 -0.023 0.000 2.009 89 K HA -0.216 4.113 4.320 0.016 0.000 0.210 89 K C 2.238 178.815 176.600 -0.038 0.000 1.049 89 K CA 2.296 58.567 56.287 -0.027 0.000 0.929 89 K CB -0.267 32.207 32.500 -0.044 0.000 0.714 89 K HN 0.468 nan 8.250 nan 0.000 0.440 90 I N 0.444 120.979 120.570 -0.060 0.000 2.233 90 I HA -0.241 3.938 4.170 0.016 0.000 0.243 90 I C 1.733 177.788 176.117 -0.103 0.000 1.093 90 I CA 1.196 62.458 61.300 -0.063 0.000 1.380 90 I CB -0.024 37.949 38.000 -0.045 0.000 1.067 90 I HN 0.149 nan 8.210 nan 0.000 0.413 91 K N 0.928 121.205 120.400 -0.204 0.000 2.009 91 K HA -0.171 4.159 4.320 0.016 0.000 0.210 91 K C 1.925 178.351 176.600 -0.290 0.000 1.049 91 K CA 1.856 57.955 56.287 -0.313 0.000 0.929 91 K CB -0.970 31.210 32.500 -0.533 0.000 0.714 91 K HN 0.394 nan 8.250 nan 0.000 0.440 92 F N 0.539 120.450 119.950 -0.066 0.000 2.604 92 F HA -0.038 4.498 4.527 0.015 0.000 0.298 92 F C 2.552 178.324 175.800 -0.048 0.000 1.131 92 F CA 0.406 58.368 58.000 -0.063 0.000 1.457 92 F CB -0.005 38.953 39.000 -0.070 0.000 1.095 92 F HN 0.025 nan 8.300 nan 0.000 0.574 93 R N 0.785 121.328 120.500 0.072 0.000 2.087 93 R HA -0.052 4.298 4.340 0.016 0.000 0.216 93 R C 2.217 178.522 176.300 0.008 0.000 1.114 93 R CA 1.091 57.209 56.100 0.030 0.000 1.002 93 R CB -0.079 30.218 30.300 -0.005 0.000 0.903 93 R HN 0.375 nan 8.270 nan 0.000 0.445 94 E N -0.001 120.190 120.200 -0.016 0.000 2.274 94 E HA -0.102 4.258 4.350 0.016 0.000 0.194 94 E C -0.210 176.381 176.600 -0.015 0.000 0.996 94 E CA 0.893 57.281 56.400 -0.020 0.000 0.840 94 E CB 0.234 29.914 29.700 -0.034 0.000 0.772 94 E HN 0.254 nan 8.360 nan 0.000 0.491 95 E N 1.719 121.910 120.200 -0.014 0.000 3.037 95 E HA 0.251 4.611 4.350 0.016 0.000 0.220 95 E C -2.581 174.043 176.600 0.039 0.000 1.142 95 E CA -2.438 53.961 56.400 -0.002 0.000 0.888 95 E CB 1.441 31.124 29.700 -0.028 0.000 1.329 95 E HN 0.123 nan 8.360 nan 0.000 0.409 96 P HA -0.052 nan 4.420 nan 0.000 0.262 96 P C 0.855 178.198 177.300 0.072 0.000 1.182 96 P CA 0.978 64.118 63.100 0.067 0.000 0.761 96 P CB 0.612 32.336 31.700 0.040 0.000 0.795 97 G N 1.532 110.390 108.800 0.096 0.000 2.162 97 G HA2 -0.285 3.685 3.960 0.016 0.000 0.260 97 G HA3 -0.285 3.685 3.960 0.016 0.000 0.260 97 G C 0.483 175.447 174.900 0.108 0.000 0.976 97 G CA 0.014 45.163 45.100 0.082 0.000 0.655 97 G HN 0.846 nan 8.290 nan 0.000 0.533 98 C N -1.106 118.284 119.300 0.149 0.000 2.480 98 C HA 0.888 5.358 4.460 0.016 0.000 0.344 98 C C 1.254 176.370 174.990 0.212 0.000 1.380 98 C CA -0.705 58.386 59.018 0.122 0.000 2.386 98 C CB 1.242 29.003 27.740 0.034 0.000 2.210 98 C HN 1.251 nan 8.230 nan 0.000 0.640 99 C N 1.122 120.507 119.300 0.141 0.000 2.712 99 C HA 0.757 5.227 4.460 0.016 0.000 0.308 99 C C -0.634 174.413 174.990 0.096 0.000 1.201 99 C CA -0.602 58.520 59.018 0.173 0.000 1.554 99 C CB 0.186 28.014 27.740 0.148 0.000 2.117 99 C HN 0.879 nan 8.230 nan 0.000 0.480 100 I N 4.772 125.433 120.570 0.151 0.000 2.362 100 I HA 0.529 4.708 4.170 0.016 0.000 0.289 100 I C 0.584 176.901 176.117 0.333 0.000 0.994 100 I CA -0.105 61.312 61.300 0.195 0.000 1.158 100 I CB 1.557 39.710 38.000 0.254 0.000 1.315 100 I HN 0.857 nan 8.210 nan 0.000 0.451 101 A N 6.615 129.574 122.820 0.231 0.000 2.295 101 A HA 0.861 5.190 4.320 0.016 0.000 0.318 101 A C -0.621 177.107 177.584 0.240 0.000 1.134 101 A CA -0.410 51.759 52.037 0.219 0.000 0.827 101 A CB 1.188 20.272 19.000 0.141 0.000 1.136 101 A HN 0.470 nan 8.150 nan 0.000 0.493 102 V N 2.436 122.473 119.914 0.206 0.000 2.808 102 V HA 0.628 4.757 4.120 0.016 0.000 0.308 102 V C -0.779 175.377 176.094 0.103 0.000 1.099 102 V CA -0.518 61.838 62.300 0.093 0.000 0.920 102 V CB 1.853 33.696 31.823 0.033 0.000 1.014 102 V HN 1.353 nan 8.190 nan 0.000 0.425 103 H N 1.016 120.091 119.070 0.008 0.000 3.037 103 H HA 0.799 5.367 4.556 0.020 0.000 0.355 103 H C -0.413 174.869 175.328 -0.077 0.000 1.263 103 H CA -0.281 55.751 56.048 -0.027 0.000 1.129 103 H CB 1.271 31.058 29.762 0.042 0.000 1.861 103 H HN 0.686 nan 8.280 nan 0.000 0.546 104 c N 1.060 119.727 118.600 0.112 0.000 2.332 104 c HA 0.594 5.173 4.570 0.016 0.000 0.070 104 c C 1.453 175.635 174.090 0.153 0.000 2.415 104 c CA 0.883 57.213 56.329 0.002 0.000 1.820 104 c CB 0.283 42.738 42.510 -0.092 0.000 2.740 104 c HN 0.856 nan 8.230 nan 0.000 0.314 105 V N -1.049 118.889 119.914 0.040 0.000 3.251 105 V HA 0.589 4.719 4.120 0.016 0.000 0.239 105 V C 0.474 176.576 176.094 0.013 0.000 1.332 105 V CA 0.713 63.036 62.300 0.039 0.000 1.224 105 V CB -0.197 31.629 31.823 0.005 0.000 1.004 105 V HN 1.046 nan 8.190 nan 0.000 0.464 106 A N 0.409 123.230 122.820 0.001 0.000 2.984 106 A HA 0.818 5.148 4.320 0.016 0.000 0.320 106 A C 0.369 177.962 177.584 0.014 0.000 1.142 106 A CA 0.300 52.346 52.037 0.015 0.000 0.772 106 A CB -0.037 18.965 19.000 0.004 0.000 1.195 106 A HN 2.028 nan 8.150 nan 0.000 0.459 107 G N 0.300 109.119 108.800 0.032 0.000 2.631 107 G HA2 0.057 4.027 3.960 0.016 0.000 0.504 107 G HA3 0.057 4.027 3.960 0.016 0.000 0.504 107 G C 0.394 175.175 174.900 -0.198 0.000 1.306 107 G CA -0.510 44.567 45.100 -0.037 0.000 0.897 107 G HN 0.796 nan 8.290 nan 0.000 0.520 108 L N 1.308 122.395 121.223 -0.227 0.000 1.991 108 L HA -0.009 4.341 4.340 0.016 0.000 0.221 108 L C 2.991 179.760 176.870 -0.169 0.000 1.079 108 L CA 3.831 58.535 54.840 -0.226 0.000 0.778 108 L CB -2.338 39.603 42.059 -0.198 0.000 0.893 108 L HN 2.625 nan 8.230 nan 0.000 0.437 109 G N 0.520 109.243 108.800 -0.128 0.000 2.583 109 G HA2 -0.407 3.563 3.960 0.016 0.000 0.292 109 G HA3 -0.407 3.563 3.960 0.016 0.000 0.292 109 G C 0.902 175.741 174.900 -0.102 0.000 1.203 109 G CA 0.659 45.700 45.100 -0.099 0.000 0.987 109 G HN 0.537 nan 8.290 nan 0.000 0.554 110 R N 0.913 121.361 120.500 -0.087 0.000 2.334 110 R HA 0.609 4.959 4.340 0.016 0.000 0.216 110 R C 2.454 178.742 176.300 -0.021 0.000 0.905 110 R CA 1.303 57.397 56.100 -0.010 0.000 1.064 110 R CB -0.132 30.193 30.300 0.040 0.000 1.046 110 R HN 0.940 nan 8.270 nan 0.000 0.508 111 A N 3.089 125.842 122.820 -0.112 0.000 1.917 111 A HA -0.068 4.262 4.320 0.016 0.000 0.219 111 A C -0.324 177.190 177.584 -0.116 0.000 1.182 111 A CA 0.989 52.956 52.037 -0.117 0.000 0.633 111 A CB -1.136 17.797 19.000 -0.112 0.000 0.819 111 A HN 0.287 nan 8.150 nan 0.000 0.448 112 P HA -0.051 nan 4.420 nan 0.000 0.222 112 P C 1.488 178.792 177.300 0.007 0.000 1.147 112 P CA 0.810 63.789 63.100 -0.200 0.000 0.790 112 P CB -0.088 31.257 31.700 -0.592 0.000 0.780 113 V N -0.129 119.841 119.914 0.093 0.000 2.252 113 V HA -0.265 3.865 4.120 0.016 0.000 0.249 113 V C 2.389 178.464 176.094 -0.032 0.000 1.056 113 V CA 1.792 64.206 62.300 0.191 0.000 1.022 113 V CB -1.285 30.646 31.823 0.181 0.000 0.641 113 V HN 0.108 nan 8.190 nan 0.000 0.445 114 L N -0.393 120.701 121.223 -0.215 0.000 2.083 114 L HA -0.156 4.193 4.340 0.016 0.000 0.209 114 L C 2.452 179.153 176.870 -0.282 0.000 1.083 114 L CA 1.081 55.581 54.840 -0.566 0.000 0.752 114 L CB -0.626 40.650 42.059 -1.305 0.000 0.899 114 L HN 0.238 nan 8.230 nan 0.000 0.433 115 V N 0.064 119.847 119.914 -0.219 0.000 2.343 115 V HA -0.276 3.854 4.120 0.016 0.000 0.247 115 V C 2.773 178.844 176.094 -0.039 0.000 1.051 115 V CA 1.751 63.913 62.300 -0.231 0.000 1.036 115 V CB -0.901 30.808 31.823 -0.190 0.000 0.654 115 V HN 0.481 nan 8.190 nan 0.000 0.451 116 A N -0.220 122.635 122.820 0.060 0.000 1.902 116 A HA -0.174 4.155 4.320 0.016 0.000 0.217 116 A C 2.114 179.690 177.584 -0.014 0.000 1.181 116 A CA 1.758 53.832 52.037 0.062 0.000 0.623 116 A CB -0.548 18.492 19.000 0.066 0.000 0.818 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 L N -0.463 120.726 121.223 -0.056 0.000 2.083 117 L HA -0.115 4.234 4.340 0.016 0.000 0.209 117 L C 2.952 179.927 176.870 0.175 0.000 1.083 117 L CA 1.850 56.640 54.840 -0.085 0.000 0.752 117 L CB -1.001 40.969 42.059 -0.149 0.000 0.899 117 L HN 0.404 nan 8.230 nan 0.000 0.433 118 A N -0.973 122.034 122.820 0.311 0.000 1.930 118 A HA -0.140 4.189 4.320 0.016 0.000 0.217 118 A C 2.291 180.052 177.584 0.294 0.000 1.175 118 A CA 1.427 53.682 52.037 0.364 0.000 0.627 118 A CB -0.656 18.587 19.000 0.404 0.000 0.815 118 A HN 0.389 nan 8.150 nan 0.000 0.443 119 L N -0.694 120.641 121.223 0.185 0.000 2.093 119 L HA -0.146 4.204 4.340 0.016 0.000 0.208 119 L C 2.432 179.342 176.870 0.066 0.000 1.085 119 L CA 1.110 56.003 54.840 0.089 0.000 0.755 119 L CB -0.520 41.499 42.059 -0.067 0.000 0.904 119 L HN 0.359 nan 8.230 nan 0.000 0.435 120 I N -0.333 120.288 120.570 0.085 0.000 2.286 120 I HA -0.250 3.930 4.170 0.016 0.000 0.248 120 I C 2.464 178.688 176.117 0.179 0.000 1.115 120 I CA 0.964 62.333 61.300 0.115 0.000 1.392 120 I CB -0.140 37.957 38.000 0.162 0.000 1.065 120 I HN 0.201 nan 8.210 nan 0.000 0.418 121 E N 0.973 121.316 120.200 0.237 0.000 2.153 121 E HA -0.131 4.229 4.350 0.016 0.000 0.194 121 E C 2.115 178.897 176.600 0.304 0.000 0.988 121 E CA 1.122 57.688 56.400 0.277 0.000 0.811 121 E CB -0.432 29.456 29.700 0.312 0.000 0.746 121 E HN 0.443 nan 8.360 nan 0.000 0.466 122 G N -1.091 107.856 108.800 0.246 0.000 2.679 122 G HA2 0.298 4.268 3.960 0.016 0.000 0.212 122 G HA3 0.298 4.268 3.960 0.016 0.000 0.212 122 G C 0.605 175.514 174.900 0.015 0.000 1.137 122 G CA 0.536 45.644 45.100 0.013 0.000 0.787 122 G HN 0.550 nan 8.290 nan 0.000 0.534 126 Y N 0.578 120.836 120.300 -0.070 0.000 2.207 126 Y HA -0.178 4.381 4.550 0.015 0.000 0.287 126 Y C 1.315 177.125 175.900 -0.150 0.000 1.156 126 Y CA 1.800 59.825 58.100 -0.125 0.000 1.182 126 Y CB -0.237 38.139 38.460 -0.140 0.000 0.979 126 Y HN 0.644 nan 8.280 nan 0.000 0.521 127 E N 0.791 120.368 120.200 -1.038 0.000 2.077 127 E HA -0.172 4.188 4.350 0.016 0.000 0.193 127 E C 1.684 178.073 176.600 -0.352 0.000 0.989 127 E CA 1.607 57.537 56.400 -0.783 0.000 0.800 127 E CB -0.266 29.041 29.700 -0.655 0.000 0.746 127 E HN 0.583 nan 8.360 nan 0.000 0.452 128 D N 0.475 120.718 120.400 -0.261 0.000 2.117 128 D HA -0.140 4.510 4.640 0.016 0.000 0.197 128 D C 1.893 178.122 176.300 -0.119 0.000 0.987 128 D CA 1.480 55.382 54.000 -0.164 0.000 0.829 128 D CB -0.496 40.198 40.800 -0.177 0.000 0.961 128 D HN 0.220 nan 8.370 nan 0.000 0.460 129 A N 0.717 123.449 122.820 -0.146 0.000 1.902 129 A HA -0.144 4.186 4.320 0.016 0.000 0.217 129 A C 2.523 180.112 177.584 0.009 0.000 1.181 129 A CA 1.295 53.286 52.037 -0.076 0.000 0.623 129 A CB -0.816 18.135 19.000 -0.083 0.000 0.818 129 A HN 0.152 nan 8.150 nan 0.000 0.443 130 V N 0.095 119.935 119.914 -0.123 0.000 2.343 130 V HA -0.259 3.871 4.120 0.016 0.000 0.247 130 V C 2.754 178.885 176.094 0.062 0.000 1.051 130 V CA 2.058 64.282 62.300 -0.127 0.000 1.036 130 V CB -0.702 30.950 31.823 -0.285 0.000 0.654 130 V HN 0.564 nan 8.190 nan 0.000 0.451 131 Q N -1.184 118.625 119.800 0.015 0.000 2.079 131 Q HA -0.172 4.177 4.340 0.016 0.000 0.200 131 Q C 2.137 178.197 176.000 0.101 0.000 0.974 131 Q CA 1.622 57.452 55.803 0.046 0.000 0.840 131 Q CB -0.518 28.226 28.738 0.011 0.000 0.898 131 Q HN 0.632 nan 8.270 nan 0.000 0.430 132 F N 1.271 121.197 119.950 -0.040 0.000 2.161 132 F HA -0.207 4.330 4.527 0.016 0.000 0.300 132 F C 1.946 177.760 175.800 0.023 0.000 1.089 132 F CA 0.916 58.895 58.000 -0.036 0.000 1.282 132 F CB 0.032 38.972 39.000 -0.101 0.000 1.010 132 F HN -0.008 nan 8.300 nan 0.000 0.485 133 I N -0.266 120.418 120.570 0.190 0.000 2.333 133 I HA -0.137 4.043 4.170 0.016 0.000 0.246 133 I C 2.331 178.492 176.117 0.074 0.000 1.106 133 I CA 1.064 62.452 61.300 0.148 0.000 1.411 133 I CB -1.308 36.890 38.000 0.330 0.000 1.082 133 I HN 0.108 nan 8.210 nan 0.000 0.420 134 R N 0.343 120.913 120.500 0.117 0.000 2.152 134 R HA -0.146 4.204 4.340 0.016 0.000 0.232 134 R C 2.132 178.435 176.300 0.006 0.000 1.117 134 R CA 0.654 56.797 56.100 0.071 0.000 0.981 134 R CB -0.198 30.161 30.300 0.097 0.000 0.870 134 R HN 0.397 nan 8.270 nan 0.000 0.451 135 Q N 0.694 120.473 119.800 -0.035 0.000 2.291 135 Q HA -0.162 4.188 4.340 0.016 0.000 0.206 135 Q C 1.095 177.045 176.000 -0.084 0.000 0.976 135 Q CA 1.502 57.261 55.803 -0.074 0.000 0.875 135 Q CB 0.288 28.944 28.738 -0.138 0.000 0.927 135 Q HN 0.053 nan 8.270 nan 0.000 0.450 136 K N -0.518 119.829 120.400 -0.088 0.000 2.276 136 K HA 0.068 4.398 4.320 0.016 0.000 0.198 136 K C 0.377 176.957 176.600 -0.034 0.000 1.052 136 K CA 0.366 56.611 56.287 -0.070 0.000 0.984 136 K CB 0.564 33.014 32.500 -0.083 0.000 0.836 136 K HN -0.178 nan 8.250 nan 0.000 0.490 137 R N 0.767 121.251 120.500 -0.026 0.000 2.545 137 R HA 0.161 4.511 4.340 0.016 0.000 0.289 137 R C 0.600 176.895 176.300 -0.009 0.000 1.327 137 R CA -0.313 55.774 56.100 -0.023 0.000 1.040 137 R CB 0.184 30.454 30.300 -0.050 0.000 1.176 137 R HN 0.074 nan 8.270 nan 0.000 0.518 138 R N 1.670 122.170 120.500 -0.000 0.000 2.134 138 R HA -0.145 4.204 4.340 0.016 0.000 0.248 138 R C 0.831 177.145 176.300 0.022 0.000 1.143 138 R CA 2.126 58.233 56.100 0.013 0.000 0.957 138 R CB -0.594 29.712 30.300 0.010 0.000 0.867 138 R HN 0.533 nan 8.270 nan 0.000 0.441 139 G N -0.240 108.564 108.800 0.006 0.000 3.314 139 G HA2 0.345 4.314 3.960 0.016 0.000 0.238 139 G HA3 0.345 4.314 3.960 0.016 0.000 0.238 139 G C 1.265 176.154 174.900 -0.018 0.000 1.184 139 G CA 0.274 45.379 45.100 0.008 0.000 0.806 139 G HN 0.541 nan 8.290 nan 0.000 0.536 140 A N 0.996 123.788 122.820 -0.046 0.000 1.901 140 A HA -0.090 4.239 4.320 0.016 0.000 0.227 140 A C 0.702 178.080 177.584 -0.343 0.000 1.551 140 A CA 1.086 52.988 52.037 -0.226 0.000 0.769 140 A CB -0.692 18.205 19.000 -0.171 0.000 0.845 140 A HN 0.317 nan 8.150 nan 0.000 0.481 141 F N -0.558 119.406 119.950 0.023 0.000 2.483 141 F HA 0.501 5.039 4.527 0.018 0.000 0.329 141 F C 0.485 176.306 175.800 0.035 0.000 1.064 141 F CA -0.740 57.281 58.000 0.033 0.000 0.986 141 F CB 0.878 39.906 39.000 0.046 0.000 1.218 141 F HN 0.512 nan 8.300 nan 0.000 0.484 142 N N -1.294 117.542 118.700 0.227 0.000 2.502 142 N HA 0.277 5.026 4.740 0.016 0.000 0.280 142 N C 0.630 176.224 175.510 0.140 0.000 1.223 142 N CA -0.198 52.937 53.050 0.141 0.000 0.966 142 N CB 0.665 39.207 38.487 0.092 0.000 1.203 142 N HN 0.532 nan 8.380 nan 0.000 0.565 143 S N 0.390 116.148 115.700 0.097 0.000 2.359 143 S HA -0.292 4.188 4.470 0.016 0.000 0.223 143 S C 1.356 176.004 174.600 0.081 0.000 1.039 143 S CA 1.171 59.419 58.200 0.080 0.000 1.042 143 S CB -0.699 62.536 63.200 0.058 0.000 0.915 143 S HN 0.632 nan 8.310 nan 0.000 0.439 144 K N 1.229 121.676 120.400 0.079 0.000 2.074 144 K HA -0.168 4.161 4.320 0.016 0.000 0.209 144 K C 2.689 179.359 176.600 0.117 0.000 1.048 144 K CA 1.911 58.246 56.287 0.079 0.000 0.926 144 K CB -0.319 32.220 32.500 0.064 0.000 0.713 144 K HN 0.578 nan 8.250 nan 0.000 0.444 145 Q N 0.589 120.481 119.800 0.153 0.000 2.119 145 Q HA -0.062 4.287 4.340 0.016 0.000 0.201 145 Q C 2.204 178.276 176.000 0.120 0.000 0.972 145 Q CA 0.977 56.910 55.803 0.217 0.000 0.847 145 Q CB -0.057 28.867 28.738 0.311 0.000 0.903 145 Q HN 0.287 nan 8.270 nan 0.000 0.433 146 L N 0.135 121.406 121.223 0.079 0.000 2.046 146 L HA -0.191 4.158 4.340 0.016 0.000 0.208 146 L C 2.172 178.995 176.870 -0.078 0.000 1.077 146 L CA 0.575 55.416 54.840 0.002 0.000 0.747 146 L CB -0.416 41.685 42.059 0.071 0.000 0.896 146 L HN 0.303 nan 8.230 nan 0.000 0.432 147 L N -0.608 120.607 121.223 -0.013 0.000 2.046 147 L HA -0.258 4.091 4.340 0.016 0.000 0.208 147 L C 2.552 179.381 176.870 -0.068 0.000 1.077 147 L CA 2.083 56.900 54.840 -0.038 0.000 0.747 147 L CB -1.204 40.867 42.059 0.020 0.000 0.896 147 L HN 0.386 nan 8.230 nan 0.000 0.432 148 Y N -0.501 119.731 120.300 -0.113 0.000 2.519 148 Y HA -0.003 4.557 4.550 0.015 0.000 0.287 148 Y C 2.261 178.070 175.900 -0.152 0.000 1.128 148 Y CA 0.728 58.763 58.100 -0.107 0.000 1.282 148 Y CB -0.207 38.213 38.460 -0.066 0.000 1.027 148 Y HN 0.004 nan 8.280 nan 0.000 0.551 149 L N 0.449 121.301 121.223 -0.619 0.000 2.217 149 L HA -0.105 4.244 4.340 0.016 0.000 0.211 149 L C 2.504 178.863 176.870 -0.853 0.000 1.107 149 L CA 1.490 55.894 54.840 -0.726 0.000 0.783 149 L CB -0.396 41.382 42.059 -0.469 0.000 0.919 149 L HN 0.317 nan 8.230 nan 0.000 0.442 150 E N 0.222 119.806 120.200 -1.026 0.000 2.150 150 E HA -0.207 4.152 4.350 0.016 0.000 0.193 150 E C 1.524 177.833 176.600 -0.484 0.000 0.985 150 E CA 0.878 56.601 56.400 -1.128 0.000 0.814 150 E CB 0.350 29.645 29.700 -0.676 0.000 0.752 150 E HN 0.114 nan 8.360 nan 0.000 0.466 151 K N -0.171 120.029 120.400 -0.334 0.000 2.367 151 K HA 0.015 4.344 4.320 0.016 0.000 0.194 151 K C -0.343 176.169 176.600 -0.148 0.000 1.027 151 K CA -0.200 55.985 56.287 -0.171 0.000 1.075 151 K CB -0.324 32.134 32.500 -0.071 0.000 0.845 151 K HN 0.142 nan 8.250 nan 0.000 0.529 152 Y N 2.249 122.325 120.300 -0.373 0.000 2.632 152 Y HA -0.032 4.528 4.550 0.017 0.000 0.329 152 Y C -0.253 175.554 175.900 -0.155 0.000 1.174 152 Y CA 0.144 58.061 58.100 -0.305 0.000 1.469 152 Y CB 0.386 38.582 38.460 -0.439 0.000 1.242 152 Y HN -0.145 nan 8.280 nan 0.000 0.540 153 R N 8.420 128.477 120.500 -0.738 0.000 2.247 153 R HA 0.287 4.636 4.340 0.016 0.000 0.329 153 R C -2.376 173.433 176.300 -0.819 0.000 1.014 153 R CA -1.885 53.878 56.100 -0.562 0.000 0.907 153 R CB 0.468 30.587 30.300 -0.301 0.000 1.146 153 R HN 0.562 nan 8.270 nan 0.000 0.499 154 P HA 0.047 nan 4.420 nan 0.000 0.272 154 P C -0.566 176.653 177.300 -0.135 0.000 1.223 154 P CA -0.135 62.782 63.100 -0.305 0.000 0.784 154 P CB 1.165 32.891 31.700 0.043 0.000 0.923 158 L N 3.079 124.316 121.223 0.025 0.000 2.453 158 L HA 0.253 4.603 4.340 0.016 0.000 0.272 158 L C 0.384 177.126 176.870 -0.214 0.000 1.182 158 L CA 0.371 55.140 54.840 -0.118 0.000 0.858 158 L CB 0.370 42.379 42.059 -0.083 0.000 1.120 158 L HN -0.180 nan 8.230 nan 0.000 0.474 159 R N 2.915 123.181 120.500 -0.389 0.000 2.532 159 R HA 0.670 5.020 4.340 0.016 0.000 0.295 159 R C -1.155 174.794 176.300 -0.585 0.000 0.968 159 R CA -0.471 55.458 56.100 -0.286 0.000 0.916 159 R CB 1.571 31.783 30.300 -0.146 0.000 1.124 159 R HN 0.292 nan 8.270 nan 0.000 0.463 160 F N 0.000 119.934 119.950 -0.026 0.000 2.286 160 F HA 0.000 4.536 4.527 0.015 0.000 0.279 160 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 160 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574