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 2ejx_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVEKEIKTNQ DIDVVMTIFS DPAFTIPQIF PGIASIKCIE PEIFEAEGKF DATA SEQUENCE LAFSYKVKGR VYKGVDEVRI IYDSDRGNGI LYIRKKDNNT LQIILEHDNK DATA SEQUENCE LTAFLGKPYV SSNLDRLAEN IDEIIRLERI KRKI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.026 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.532 32.500 0.053 0.000 1.064 4 V N 1.673 121.599 119.914 0.020 0.000 2.513 4 V HA 0.499 4.615 4.120 -0.006 0.000 0.299 4 V C -0.367 175.729 176.094 0.003 0.000 1.035 4 V CA -0.290 62.005 62.300 -0.008 0.000 0.889 4 V CB 1.274 33.070 31.823 -0.044 0.000 0.988 4 V HN 0.927 nan 8.190 nan 0.000 0.440 5 E N 3.398 123.595 120.200 -0.006 0.000 2.456 5 E HA 0.868 5.214 4.350 -0.006 0.000 0.276 5 E C -1.434 175.159 176.600 -0.012 0.000 0.981 5 E CA -1.365 55.034 56.400 -0.003 0.000 0.814 5 E CB 2.966 32.665 29.700 -0.003 0.000 1.382 5 E HN 0.367 nan 8.360 nan 0.000 0.459 6 K N 0.523 120.916 120.400 -0.013 0.000 2.570 6 K HA 0.191 4.507 4.320 -0.006 0.000 0.256 6 K C -1.947 174.643 176.600 -0.016 0.000 0.939 6 K CA -0.335 55.945 56.287 -0.012 0.000 0.833 6 K CB 2.101 34.597 32.500 -0.006 0.000 1.318 6 K HN 0.585 nan 8.250 nan 0.000 0.433 7 E N 4.813 125.007 120.200 -0.011 0.000 2.249 7 E HA 0.422 4.769 4.350 -0.006 0.000 0.280 7 E C -0.768 175.833 176.600 0.001 0.000 1.016 7 E CA -0.562 55.832 56.400 -0.011 0.000 0.830 7 E CB 0.768 30.463 29.700 -0.008 0.000 1.081 7 E HN 0.526 nan 8.360 nan 0.000 0.395 8 I N 4.275 124.847 120.570 0.004 0.000 2.465 8 I HA 0.311 4.477 4.170 -0.006 0.000 0.291 8 I C -0.239 175.897 176.117 0.032 0.000 1.014 8 I CA -1.058 60.260 61.300 0.031 0.000 1.093 8 I CB 1.727 39.763 38.000 0.059 0.000 1.267 8 I HN 0.323 nan 8.210 nan 0.000 0.431 9 K N 3.610 124.033 120.400 0.037 0.000 2.159 9 K HA 0.563 4.879 4.320 -0.006 0.000 0.266 9 K C -0.480 176.147 176.600 0.045 0.000 0.975 9 K CA -0.391 55.916 56.287 0.033 0.000 0.865 9 K CB 2.314 34.828 32.500 0.024 0.000 1.087 9 K HN 0.590 nan 8.250 nan 0.000 0.446 10 T N 1.090 115.670 114.554 0.043 0.000 2.933 10 T HA 0.276 4.622 4.350 -0.006 0.000 0.305 10 T C -0.075 174.644 174.700 0.032 0.000 1.092 10 T CA -0.652 61.476 62.100 0.046 0.000 1.008 10 T CB 0.756 69.664 68.868 0.066 0.000 1.102 10 T HN 0.382 nan 8.240 nan 0.000 0.469 11 N N 2.575 121.290 118.700 0.026 0.000 2.280 11 N HA 0.136 4.872 4.740 -0.006 0.000 0.192 11 N C 0.311 175.830 175.510 0.015 0.000 1.109 11 N CA 0.036 53.097 53.050 0.018 0.000 0.855 11 N CB 0.404 38.900 38.487 0.015 0.000 0.974 11 N HN 0.574 nan 8.380 nan 0.000 0.482 12 Q N 0.547 120.358 119.800 0.018 0.000 2.317 12 Q HA 0.036 4.373 4.340 -0.006 0.000 0.229 12 Q C -0.157 175.850 176.000 0.011 0.000 0.984 12 Q CA -0.193 55.616 55.803 0.009 0.000 0.911 12 Q CB 0.961 29.702 28.738 0.004 0.000 1.217 12 Q HN 0.203 nan 8.270 nan 0.000 0.501 13 D N 1.490 121.892 120.400 0.003 0.000 2.412 13 D HA -0.087 4.549 4.640 -0.006 0.000 0.257 13 D C 0.962 177.269 176.300 0.013 0.000 1.217 13 D CA 0.029 54.033 54.000 0.005 0.000 0.897 13 D CB 0.630 41.429 40.800 -0.002 0.000 1.132 13 D HN 0.444 nan 8.370 nan 0.000 0.493 14 I N 4.140 124.723 120.570 0.021 0.000 2.454 14 I HA -0.239 3.928 4.170 -0.006 0.000 0.254 14 I C 1.463 177.602 176.117 0.037 0.000 1.156 14 I CA 1.335 62.656 61.300 0.034 0.000 1.433 14 I CB 0.092 38.111 38.000 0.031 0.000 1.082 14 I HN 0.376 nan 8.210 nan 0.000 0.432 15 D N -0.448 119.966 120.400 0.024 0.000 2.194 15 D HA -0.067 4.570 4.640 -0.006 0.000 0.204 15 D C 2.409 178.718 176.300 0.016 0.000 0.964 15 D CA 1.079 55.093 54.000 0.024 0.000 0.846 15 D CB -0.102 40.708 40.800 0.017 0.000 0.962 15 D HN 0.260 nan 8.370 nan 0.000 0.490 16 V N 1.086 121.000 119.914 0.000 0.000 2.343 16 V HA -0.208 3.908 4.120 -0.006 0.000 0.247 16 V C 2.706 178.777 176.094 -0.038 0.000 1.051 16 V CA 1.049 63.333 62.300 -0.026 0.000 1.036 16 V CB -0.430 31.371 31.823 -0.037 0.000 0.654 16 V HN 0.041 nan 8.190 nan 0.000 0.451 17 V N -0.605 119.307 119.914 -0.003 0.000 2.295 17 V HA -0.314 3.802 4.120 -0.006 0.000 0.246 17 V C 2.541 178.724 176.094 0.149 0.000 1.049 17 V CA 2.034 64.352 62.300 0.031 0.000 1.024 17 V CB -0.649 31.240 31.823 0.110 0.000 0.648 17 V HN 0.403 nan 8.190 nan 0.000 0.447 18 M N -0.144 119.548 119.600 0.154 0.000 2.080 18 M HA -0.175 4.301 4.480 -0.006 0.000 0.260 18 M C 2.305 178.687 176.300 0.136 0.000 1.068 18 M CA 2.188 57.594 55.300 0.177 0.000 1.109 18 M CB -1.795 30.865 32.600 0.100 0.000 1.342 18 M HN 0.429 nan 8.290 nan 0.000 0.405 19 T N 1.309 115.894 114.554 0.053 0.000 2.720 19 T HA -0.111 4.235 4.350 -0.006 0.000 0.268 19 T C 1.957 176.638 174.700 -0.032 0.000 1.037 19 T CA 1.349 63.458 62.100 0.014 0.000 1.144 19 T CB -0.331 68.530 68.868 -0.012 0.000 0.864 19 T HN 0.320 nan 8.240 nan 0.000 0.444 20 I N -0.016 120.471 120.570 -0.139 0.000 2.226 20 I HA -0.134 4.032 4.170 -0.006 0.000 0.245 20 I C 1.972 177.923 176.117 -0.277 0.000 1.100 20 I CA 1.333 62.422 61.300 -0.353 0.000 1.374 20 I CB -0.393 37.193 38.000 -0.690 0.000 1.057 20 I HN 0.141 nan 8.210 nan 0.000 0.413 21 F N 1.091 120.996 119.950 -0.075 0.000 2.333 21 F HA -0.194 4.333 4.527 0.001 0.000 0.300 21 F C 2.843 178.701 175.800 0.098 0.000 1.083 21 F CA 1.503 59.578 58.000 0.126 0.000 1.395 21 F CB -0.549 38.525 39.000 0.124 0.000 1.056 21 F HN 0.133 nan 8.300 nan 0.000 0.529 22 S N -1.497 114.322 115.700 0.199 0.000 2.522 22 S HA -0.100 4.366 4.470 -0.006 0.000 0.227 22 S C 0.690 175.335 174.600 0.075 0.000 0.986 22 S CA 0.206 58.480 58.200 0.123 0.000 0.929 22 S CB -0.460 62.792 63.200 0.086 0.000 0.769 22 S HN 0.223 nan 8.310 nan 0.000 0.529 23 D N 3.151 123.588 120.400 0.062 0.000 2.339 23 D HA 0.268 4.904 4.640 -0.006 0.000 0.241 23 D C -1.411 174.911 176.300 0.037 0.000 1.183 23 D CA -2.458 51.566 54.000 0.040 0.000 0.859 23 D CB 1.655 42.468 40.800 0.020 0.000 1.067 23 D HN 0.087 nan 8.370 nan 0.000 0.484 24 P HA -0.075 nan 4.420 nan 0.000 0.223 24 P C 0.934 178.112 177.300 -0.204 0.000 1.151 24 P CA 0.496 63.469 63.100 -0.211 0.000 0.787 24 P CB 0.205 31.712 31.700 -0.322 0.000 0.788 25 A N -1.040 121.737 122.820 -0.071 0.000 2.067 25 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 25 A C 1.956 179.528 177.584 -0.021 0.000 1.158 25 A CA 0.891 52.900 52.037 -0.048 0.000 0.661 25 A CB -1.507 17.493 19.000 -0.001 0.000 0.801 25 A HN 0.175 nan 8.150 nan 0.000 0.452 26 F N 0.473 120.341 119.950 -0.137 0.000 2.123 26 F HA -0.010 4.512 4.527 -0.009 0.000 0.289 26 F C 2.441 178.153 175.800 -0.148 0.000 1.099 26 F CA 2.117 60.025 58.000 -0.153 0.000 1.234 26 F CB -0.559 38.319 39.000 -0.202 0.000 1.034 26 F HN 0.136 nan 8.300 nan 0.000 0.479 27 T N 2.038 116.521 114.554 -0.118 0.000 2.777 27 T HA -0.094 4.252 4.350 -0.006 0.000 0.266 27 T C 2.086 176.665 174.700 -0.202 0.000 1.040 27 T CA 1.543 63.577 62.100 -0.110 0.000 1.141 27 T CB -0.231 68.746 68.868 0.182 0.000 0.868 27 T HN 0.113 nan 8.240 nan 0.000 0.444 28 I N 1.431 121.808 120.570 -0.323 0.000 2.163 28 I HA -0.029 4.137 4.170 -0.006 0.000 0.240 28 I C -0.721 175.273 176.117 -0.204 0.000 1.081 28 I CA 1.066 62.116 61.300 -0.417 0.000 1.353 28 I CB -2.482 35.027 38.000 -0.818 0.000 1.054 28 I HN 0.160 nan 8.210 nan 0.000 0.407 29 P HA -0.129 nan 4.420 nan 0.000 0.218 29 P C 1.700 178.920 177.300 -0.133 0.000 1.149 29 P CA 1.142 64.164 63.100 -0.129 0.000 0.817 29 P CB -0.068 31.547 31.700 -0.141 0.000 0.785 30 Q N -1.084 118.563 119.800 -0.254 0.000 2.167 30 Q HA -0.021 4.315 4.340 -0.006 0.000 0.202 30 Q C 2.050 177.998 176.000 -0.088 0.000 0.970 30 Q CA 1.219 56.865 55.803 -0.262 0.000 0.855 30 Q CB -0.256 28.147 28.738 -0.558 0.000 0.911 30 Q HN 0.386 nan 8.270 nan 0.000 0.438 31 I N -1.566 119.006 120.570 0.003 0.000 3.565 31 I HA 0.016 4.182 4.170 -0.006 0.000 0.287 31 I C 0.230 176.407 176.117 0.099 0.000 1.193 31 I CA -0.159 61.188 61.300 0.078 0.000 1.402 31 I CB 0.316 38.400 38.000 0.140 0.000 1.284 31 I HN -0.092 nan 8.210 nan 0.000 0.454 32 F N 2.988 122.884 119.950 -0.091 0.000 2.450 32 F HA 0.203 4.726 4.527 -0.008 0.000 0.339 32 F C -1.963 173.835 175.800 -0.005 0.000 1.146 32 F CA -2.683 55.275 58.000 -0.070 0.000 1.267 32 F CB -0.457 38.529 39.000 -0.022 0.000 1.178 32 F HN -0.205 nan 8.300 nan 0.000 0.585 33 P HA 0.177 nan 4.420 nan 0.000 0.270 33 P C 0.215 177.661 177.300 0.242 0.000 1.242 33 P CA 0.168 63.302 63.100 0.057 0.000 0.768 33 P CB 0.349 31.873 31.700 -0.294 0.000 0.820 34 G N 4.171 113.061 108.800 0.150 0.000 2.295 34 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.287 34 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.287 34 G C 0.192 175.139 174.900 0.078 0.000 1.055 34 G CA -0.619 44.548 45.100 0.112 0.000 0.922 34 G HN 0.485 nan 8.290 nan 0.000 0.503 35 I N 0.137 120.755 120.570 0.080 0.000 2.662 35 I HA 0.234 4.401 4.170 -0.006 0.000 0.285 35 I C 1.370 177.471 176.117 -0.026 0.000 1.161 35 I CA 1.237 62.544 61.300 0.012 0.000 1.415 35 I CB 0.776 38.787 38.000 0.019 0.000 1.385 35 I HN 0.374 nan 8.210 nan 0.000 0.552 36 A N 4.951 127.735 122.820 -0.059 0.000 2.358 36 A HA 0.336 4.652 4.320 -0.006 0.000 0.223 36 A C 0.701 178.257 177.584 -0.047 0.000 1.218 36 A CA 0.075 52.083 52.037 -0.048 0.000 0.942 36 A CB 0.376 19.345 19.000 -0.053 0.000 1.005 36 A HN 0.605 nan 8.150 nan 0.000 0.514 37 S N -0.659 115.009 115.700 -0.054 0.000 2.540 37 S HA 0.716 5.182 4.470 -0.006 0.000 0.275 37 S C -1.209 173.376 174.600 -0.026 0.000 1.123 37 S CA -0.321 57.856 58.200 -0.038 0.000 0.907 37 S CB 1.804 64.980 63.200 -0.040 0.000 1.081 37 S HN 0.544 nan 8.310 nan 0.000 0.476 38 I N 1.878 122.442 120.570 -0.010 0.000 2.722 38 I HA 0.515 4.682 4.170 -0.006 0.000 0.292 38 I C -1.599 174.532 176.117 0.024 0.000 1.267 38 I CA -0.255 61.054 61.300 0.014 0.000 1.036 38 I CB 1.634 39.625 38.000 -0.015 0.000 1.281 38 I HN 0.519 nan 8.210 nan 0.000 0.423 39 K N 6.631 127.063 120.400 0.053 0.000 2.413 39 K HA 0.587 4.904 4.320 -0.006 0.000 0.257 39 K C -1.456 175.185 176.600 0.068 0.000 0.946 39 K CA -0.550 55.761 56.287 0.041 0.000 0.823 39 K CB 1.434 33.948 32.500 0.023 0.000 1.109 39 K HN 0.774 nan 8.250 nan 0.000 0.427 40 C N 6.576 125.905 119.300 0.049 0.000 2.955 40 C HA 0.169 4.625 4.460 -0.006 0.000 0.229 40 C C 1.605 176.615 174.990 0.032 0.000 1.842 40 C CA -0.979 58.073 59.018 0.057 0.000 1.539 40 C CB -1.891 25.878 27.740 0.048 0.000 2.869 40 C HN 1.020 nan 8.230 nan 0.000 0.503 41 I N 0.341 120.925 120.570 0.023 0.000 4.126 41 I HA -0.258 3.909 4.170 -0.006 0.000 0.123 41 I C 1.083 177.206 176.117 0.010 0.000 0.728 41 I CA 1.495 62.802 61.300 0.012 0.000 0.916 41 I CB -0.640 37.364 38.000 0.006 0.000 0.726 41 I HN 0.394 nan 8.210 nan 0.000 0.286 42 E N 2.277 122.481 120.200 0.007 0.000 2.373 42 E HA 0.083 4.430 4.350 -0.006 0.000 0.267 42 E C -1.604 175.001 176.600 0.008 0.000 1.032 42 E CA -1.391 55.010 56.400 0.002 0.000 0.889 42 E CB 0.818 30.515 29.700 -0.006 0.000 0.984 42 E HN 0.327 nan 8.360 nan 0.000 0.425 43 P HA -0.097 nan 4.420 nan 0.000 0.226 43 P C -0.062 177.243 177.300 0.008 0.000 1.153 43 P CA 1.192 64.296 63.100 0.007 0.000 0.777 43 P CB 0.293 31.994 31.700 0.001 0.000 0.794 44 E N -0.629 119.566 120.200 -0.008 0.000 2.538 44 E HA 0.241 4.587 4.350 -0.006 0.000 0.207 44 E C 0.491 177.087 176.600 -0.007 0.000 1.002 44 E CA -0.077 56.305 56.400 -0.030 0.000 0.952 44 E CB 0.518 30.159 29.700 -0.098 0.000 1.031 44 E HN 0.345 nan 8.360 nan 0.000 0.476 45 I N 0.862 121.452 120.570 0.033 0.000 2.569 45 I HA 0.424 4.590 4.170 -0.006 0.000 0.296 45 I C -0.609 175.588 176.117 0.134 0.000 1.028 45 I CA -1.347 59.973 61.300 0.034 0.000 1.082 45 I CB 1.403 39.382 38.000 -0.036 0.000 1.264 45 I HN -0.138 nan 8.210 nan 0.000 0.429 46 F N 1.974 121.899 119.950 -0.041 0.000 2.613 46 F HA 0.781 5.304 4.527 -0.005 0.000 0.310 46 F C -1.344 174.433 175.800 -0.037 0.000 1.085 46 F CA -0.733 57.240 58.000 -0.045 0.000 0.945 46 F CB 1.539 40.499 39.000 -0.066 0.000 1.298 46 F HN 0.372 nan 8.300 nan 0.000 0.455 47 E N 1.642 121.851 120.200 0.014 0.000 2.272 47 E HA 0.777 5.123 4.350 -0.006 0.000 0.269 47 E C -1.310 175.370 176.600 0.133 0.000 0.877 47 E CA -1.280 55.095 56.400 -0.042 0.000 0.755 47 E CB 2.331 31.999 29.700 -0.053 0.000 1.192 47 E HN 0.974 nan 8.360 nan 0.000 0.422 48 A N 2.623 125.524 122.820 0.135 0.000 2.556 48 A HA 0.665 4.981 4.320 -0.006 0.000 0.294 48 A C -1.212 176.367 177.584 -0.008 0.000 1.091 48 A CA -0.728 51.359 52.037 0.082 0.000 0.704 48 A CB 1.618 20.679 19.000 0.103 0.000 1.300 48 A HN 0.593 nan 8.150 nan 0.000 0.406 49 E N -0.311 119.831 120.200 -0.097 0.000 2.248 49 E HA 0.597 4.943 4.350 -0.006 0.000 0.267 49 E C -0.204 176.176 176.600 -0.366 0.000 0.877 49 E CA -0.635 55.624 56.400 -0.234 0.000 0.759 49 E CB 2.470 32.083 29.700 -0.145 0.000 1.182 49 E HN 0.974 nan 8.360 nan 0.000 0.418 50 G N 1.638 109.955 108.800 -0.804 0.000 2.727 50 G HA2 0.616 4.572 3.960 -0.006 0.000 0.289 50 G HA3 0.616 4.572 3.960 -0.006 0.000 0.289 50 G C -1.526 173.073 174.900 -0.502 0.000 1.418 50 G CA -0.527 44.197 45.100 -0.626 0.000 0.818 50 G HN 0.308 nan 8.290 nan 0.000 0.486 51 K N -0.742 119.625 120.400 -0.055 0.000 2.523 51 K HA 0.656 4.972 4.320 -0.006 0.000 0.257 51 K C -1.854 174.852 176.600 0.178 0.000 0.932 51 K CA -0.900 55.425 56.287 0.063 0.000 0.812 51 K CB 1.920 34.390 32.500 -0.051 0.000 1.326 51 K HN 0.642 nan 8.250 nan 0.000 0.433 52 F N 2.890 122.840 119.950 0.000 0.000 2.591 52 F HA 0.529 5.053 4.527 -0.004 0.000 0.309 52 F C -0.066 175.659 175.800 -0.124 0.000 1.098 52 F CA -1.112 56.717 58.000 -0.286 0.000 0.937 52 F CB 0.613 39.170 39.000 -0.738 0.000 1.250 52 F HN 0.577 nan 8.300 nan 0.000 0.447 53 L N 0.646 121.817 121.223 -0.087 0.000 6.593 53 L HA -0.373 3.963 4.340 -0.006 0.000 0.053 53 L C 1.620 178.259 176.870 -0.385 0.000 1.816 53 L CA 1.160 55.923 54.840 -0.128 0.000 1.701 53 L CB -1.545 40.519 42.059 0.009 0.000 2.696 53 L HN 1.033 nan 8.230 nan 0.000 1.037 54 A N -0.919 121.430 122.820 -0.785 0.000 2.259 54 A HA 0.311 4.627 4.320 -0.006 0.000 0.208 54 A C 0.064 177.140 177.584 -0.847 0.000 1.201 54 A CA 0.450 51.997 52.037 -0.817 0.000 0.824 54 A CB -0.643 17.878 19.000 -0.798 0.000 0.838 54 A HN 0.290 nan 8.150 nan 0.000 0.485 55 F N 0.745 120.499 119.950 -0.326 0.000 2.308 55 F HA 0.401 4.924 4.527 -0.006 0.000 0.370 55 F C 0.551 176.202 175.800 -0.248 0.000 1.100 55 F CA -0.813 56.982 58.000 -0.343 0.000 1.108 55 F CB 0.919 39.579 39.000 -0.568 0.000 1.293 55 F HN -0.128 nan 8.300 nan 0.000 0.478 56 S N 3.132 118.849 115.700 0.029 0.000 2.580 56 S HA 0.493 4.959 4.470 -0.006 0.000 0.274 56 S C -0.788 173.916 174.600 0.173 0.000 1.329 56 S CA -0.330 57.892 58.200 0.036 0.000 1.036 56 S CB 0.420 63.609 63.200 -0.019 0.000 0.919 56 S HN 0.572 nan 8.310 nan 0.000 0.515 57 Y N -0.759 119.583 120.300 0.071 0.000 2.571 57 Y HA 0.711 5.257 4.550 -0.006 0.000 0.341 57 Y C -1.102 174.862 175.900 0.106 0.000 1.076 57 Y CA -1.350 56.816 58.100 0.110 0.000 1.029 57 Y CB 1.173 39.740 38.460 0.179 0.000 1.308 57 Y HN 0.351 nan 8.280 nan 0.000 0.461 58 K N 2.472 122.993 120.400 0.202 0.000 2.358 58 K HA 0.648 4.964 4.320 -0.006 0.000 0.260 58 K C -1.713 175.035 176.600 0.247 0.000 0.956 58 K CA -0.991 55.366 56.287 0.117 0.000 0.834 58 K CB 2.551 35.094 32.500 0.072 0.000 1.102 58 K HN 0.642 nan 8.250 nan 0.000 0.431 59 V N 4.020 124.077 119.914 0.239 0.000 2.680 59 V HA 0.609 4.725 4.120 -0.006 0.000 0.309 59 V C -1.402 174.712 176.094 0.033 0.000 1.052 59 V CA -0.436 62.017 62.300 0.255 0.000 0.908 59 V CB 1.560 33.618 31.823 0.393 0.000 1.001 59 V HN 0.846 nan 8.190 nan 0.000 0.431 60 K N 4.404 124.726 120.400 -0.130 0.000 2.509 60 K HA 0.976 5.293 4.320 -0.006 0.000 0.266 60 K C -0.524 175.655 176.600 -0.702 0.000 0.987 60 K CA -0.337 55.596 56.287 -0.591 0.000 0.868 60 K CB 2.352 34.661 32.500 -0.319 0.000 1.421 60 K HN 1.221 nan 8.250 nan 0.000 0.444 61 G N 0.302 108.434 108.800 -1.113 0.000 2.340 61 G HA2 0.418 4.375 3.960 -0.006 0.000 0.299 61 G HA3 0.418 4.375 3.960 -0.006 0.000 0.299 61 G C -2.000 172.743 174.900 -0.262 0.000 1.291 61 G CA -0.983 43.829 45.100 -0.481 0.000 0.841 61 G HN 0.703 nan 8.290 nan 0.000 0.500 62 R N -0.902 119.630 120.500 0.054 0.000 2.651 62 R HA 0.675 5.011 4.340 -0.006 0.000 0.278 62 R C -1.482 174.782 176.300 -0.061 0.000 1.010 62 R CA -0.524 55.549 56.100 -0.046 0.000 0.896 62 R CB 2.336 32.527 30.300 -0.182 0.000 1.211 62 R HN 0.500 nan 8.270 nan 0.000 0.456 63 V N 4.383 124.187 119.914 -0.183 0.000 2.427 63 V HA 0.455 4.571 4.120 -0.006 0.000 0.286 63 V C -1.104 174.768 176.094 -0.370 0.000 1.034 63 V CA -0.479 61.751 62.300 -0.117 0.000 0.893 63 V CB 1.296 33.115 31.823 -0.005 0.000 0.982 63 V HN 0.638 nan 8.190 nan 0.000 0.452 64 Y N 3.027 123.368 120.300 0.069 0.000 2.350 64 Y HA 0.523 5.069 4.550 -0.008 0.000 0.338 64 Y C 0.351 176.287 175.900 0.060 0.000 0.961 64 Y CA -0.894 57.240 58.100 0.056 0.000 1.100 64 Y CB 1.676 40.164 38.460 0.047 0.000 1.179 64 Y HN 0.467 nan 8.280 nan 0.000 0.454 65 K N 2.221 122.727 120.400 0.177 0.000 2.156 65 K HA 0.725 5.042 4.320 -0.006 0.000 0.271 65 K C 0.063 176.738 176.600 0.125 0.000 0.995 65 K CA -0.630 55.734 56.287 0.129 0.000 0.890 65 K CB 1.721 34.272 32.500 0.085 0.000 1.073 65 K HN 0.881 nan 8.250 nan 0.000 0.454 66 G N 0.531 109.396 108.800 0.107 0.000 3.015 66 G HA2 0.359 4.316 3.960 -0.006 0.000 0.281 66 G HA3 0.359 4.316 3.960 -0.006 0.000 0.281 66 G C -0.906 174.034 174.900 0.067 0.000 1.386 66 G CA -0.718 44.434 45.100 0.086 0.000 0.959 66 G HN 0.325 nan 8.290 nan 0.000 0.522 67 V N 1.861 121.808 119.914 0.054 0.000 2.458 67 V HA 0.123 4.239 4.120 -0.006 0.000 0.287 67 V C 0.347 176.468 176.094 0.045 0.000 1.009 67 V CA 0.770 63.096 62.300 0.043 0.000 1.091 67 V CB 0.563 32.406 31.823 0.033 0.000 0.960 67 V HN 0.854 nan 8.190 nan 0.000 0.476 68 D N 2.648 123.074 120.400 0.044 0.000 2.983 68 D HA -0.187 4.449 4.640 -0.006 0.000 0.225 68 D C 0.238 176.568 176.300 0.051 0.000 1.174 68 D CA 1.748 55.773 54.000 0.041 0.000 0.831 68 D CB -0.403 40.414 40.800 0.029 0.000 1.104 68 D HN 0.940 nan 8.370 nan 0.000 0.421 69 E N -0.844 119.398 120.200 0.069 0.000 2.352 69 E HA 0.503 4.849 4.350 -0.006 0.000 0.280 69 E C -1.543 175.125 176.600 0.113 0.000 0.930 69 E CA -0.795 55.661 56.400 0.093 0.000 0.765 69 E CB 2.107 31.872 29.700 0.108 0.000 1.219 69 E HN -0.106 nan 8.360 nan 0.000 0.434 70 V N 3.701 123.691 119.914 0.127 0.000 2.487 70 V HA 0.554 4.671 4.120 -0.006 0.000 0.298 70 V C -0.461 175.720 176.094 0.145 0.000 1.028 70 V CA -0.691 61.691 62.300 0.137 0.000 0.860 70 V CB 1.736 33.641 31.823 0.137 0.000 0.991 70 V HN 0.614 nan 8.190 nan 0.000 0.427 71 R N 4.574 125.165 120.500 0.151 0.000 2.451 71 R HA 0.666 5.003 4.340 -0.006 0.000 0.307 71 R C -1.418 174.970 176.300 0.146 0.000 0.965 71 R CA -0.526 55.620 56.100 0.077 0.000 0.865 71 R CB 1.330 31.693 30.300 0.106 0.000 1.174 71 R HN 0.717 nan 8.270 nan 0.000 0.455 72 I N 6.667 127.290 120.570 0.090 0.000 2.354 72 I HA 0.313 4.479 4.170 -0.006 0.000 0.286 72 I C -0.100 176.175 176.117 0.263 0.000 1.007 72 I CA -0.624 60.804 61.300 0.214 0.000 1.167 72 I CB 1.538 39.659 38.000 0.202 0.000 1.320 72 I HN 0.476 nan 8.210 nan 0.000 0.458 73 I N 7.576 128.323 120.570 0.296 0.000 2.331 73 I HA 0.290 4.456 4.170 -0.006 0.000 0.292 73 I C -0.604 175.665 176.117 0.253 0.000 0.998 73 I CA -0.617 60.798 61.300 0.192 0.000 1.267 73 I CB 0.769 38.881 38.000 0.187 0.000 1.386 73 I HN 0.482 nan 8.210 nan 0.000 0.476 74 Y N 3.503 123.900 120.300 0.161 0.000 2.581 74 Y HA 0.743 5.288 4.550 -0.008 0.000 0.345 74 Y C -1.444 174.525 175.900 0.116 0.000 1.036 74 Y CA -1.679 56.510 58.100 0.147 0.000 1.042 74 Y CB 1.116 39.755 38.460 0.298 0.000 1.289 74 Y HN 0.625 nan 8.280 nan 0.000 0.471 75 D N 0.218 120.769 120.400 0.252 0.000 2.671 75 D HA 0.682 5.319 4.640 -0.006 0.000 0.232 75 D C -0.974 175.498 176.300 0.287 0.000 1.114 75 D CA -0.599 53.515 54.000 0.189 0.000 0.858 75 D CB 2.305 43.143 40.800 0.064 0.000 1.544 75 D HN 0.885 nan 8.370 nan 0.000 0.471 76 S N 0.179 116.054 115.700 0.292 0.000 2.671 76 S HA 0.391 4.858 4.470 -0.006 0.000 0.277 76 S C -0.190 174.541 174.600 0.218 0.000 1.165 76 S CA -0.769 57.608 58.200 0.295 0.000 0.822 76 S CB 1.185 64.642 63.200 0.428 0.000 1.150 76 S HN 0.518 nan 8.310 nan 0.000 0.479 77 D N 0.047 120.574 120.400 0.211 0.000 2.378 77 D HA 0.021 4.657 4.640 -0.006 0.000 0.227 77 D C 0.926 177.320 176.300 0.156 0.000 1.012 77 D CA 0.323 54.417 54.000 0.156 0.000 0.905 77 D CB -0.133 40.749 40.800 0.138 0.000 0.895 77 D HN 0.379 nan 8.370 nan 0.000 0.532 78 R N -0.021 120.604 120.500 0.208 0.000 2.565 78 R HA 0.518 4.854 4.340 -0.006 0.000 0.347 78 R C 0.772 177.237 176.300 0.275 0.000 1.010 78 R CA 0.228 56.442 56.100 0.190 0.000 1.126 78 R CB 0.992 31.392 30.300 0.167 0.000 1.331 78 R HN 0.234 nan 8.270 nan 0.000 0.552 79 G N 0.971 109.905 108.800 0.224 0.000 2.334 79 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.566 79 G HA3 -0.092 3.865 3.960 -0.006 0.000 0.566 79 G C -1.545 173.377 174.900 0.036 0.000 1.413 79 G CA -1.004 44.117 45.100 0.035 0.000 0.993 79 G HN 0.054 nan 8.290 nan 0.000 0.642 80 N N -0.746 117.802 118.700 -0.254 0.000 2.457 80 N HA 0.923 5.659 4.740 -0.006 0.000 0.290 80 N C 0.487 175.666 175.510 -0.551 0.000 1.232 80 N CA 0.392 53.283 53.050 -0.266 0.000 0.852 80 N CB 1.944 40.315 38.487 -0.194 0.000 1.313 80 N HN 1.641 nan 8.380 nan 0.000 0.522 81 G N -0.856 107.367 108.800 -0.962 0.000 2.428 81 G HA2 0.527 4.483 3.960 -0.006 0.000 0.304 81 G HA3 0.527 4.483 3.960 -0.006 0.000 0.304 81 G C -1.848 172.610 174.900 -0.735 0.000 1.303 81 G CA -0.610 44.031 45.100 -0.764 0.000 0.825 81 G HN 0.378 nan 8.290 nan 0.000 0.484 82 I N 0.096 120.553 120.570 -0.190 0.000 2.582 82 I HA 0.462 4.629 4.170 -0.006 0.000 0.292 82 I C -1.184 174.961 176.117 0.047 0.000 1.066 82 I CA -0.841 60.390 61.300 -0.115 0.000 1.053 82 I CB 2.236 40.029 38.000 -0.344 0.000 1.241 82 I HN 0.401 nan 8.210 nan 0.000 0.421 83 L N 7.227 128.511 121.223 0.102 0.000 2.287 83 L HA 0.508 4.844 4.340 -0.006 0.000 0.287 83 L C -1.418 175.383 176.870 -0.115 0.000 1.022 83 L CA -0.063 54.845 54.840 0.114 0.000 0.814 83 L CB 0.602 42.826 42.059 0.275 0.000 1.217 83 L HN 0.296 nan 8.230 nan 0.000 0.420 84 Y N 5.317 125.690 120.300 0.122 0.000 2.360 84 Y HA 0.642 5.191 4.550 -0.002 0.000 0.337 84 Y C -0.366 175.541 175.900 0.011 0.000 1.039 84 Y CA -0.690 57.453 58.100 0.072 0.000 1.109 84 Y CB 1.448 39.936 38.460 0.046 0.000 1.201 84 Y HN 0.377 nan 8.280 nan 0.000 0.458 85 I N 3.881 124.531 120.570 0.134 0.000 2.410 85 I HA 0.461 4.627 4.170 -0.006 0.000 0.286 85 I C -0.694 175.433 176.117 0.017 0.000 1.009 85 I CA -0.705 60.581 61.300 -0.024 0.000 1.111 85 I CB 1.307 39.198 38.000 -0.181 0.000 1.262 85 I HN 0.455 nan 8.210 nan 0.000 0.443 86 R N 4.578 125.073 120.500 -0.008 0.000 2.480 86 R HA 0.441 4.777 4.340 -0.006 0.000 0.306 86 R C -0.470 175.822 176.300 -0.014 0.000 0.958 86 R CA -1.041 55.065 56.100 0.009 0.000 0.861 86 R CB 2.131 32.435 30.300 0.006 0.000 1.171 86 R HN 0.446 nan 8.270 nan 0.000 0.445 87 K N 2.951 123.353 120.400 0.003 0.000 2.379 87 K HA 0.043 4.360 4.320 -0.006 0.000 0.284 87 K C 0.111 176.711 176.600 0.000 0.000 1.044 87 K CA 0.163 56.453 56.287 0.004 0.000 0.974 87 K CB 0.726 33.237 32.500 0.018 0.000 0.962 87 K HN 0.502 nan 8.250 nan 0.000 0.474 88 K N 2.269 122.667 120.400 -0.003 0.000 2.287 88 K HA 0.040 4.356 4.320 -0.006 0.000 0.199 88 K C -0.238 176.362 176.600 -0.000 0.000 1.061 88 K CA 0.797 57.081 56.287 -0.005 0.000 0.976 88 K CB 0.271 32.765 32.500 -0.010 0.000 0.898 88 K HN 0.822 nan 8.250 nan 0.000 0.492 89 D N -2.071 118.331 120.400 0.004 0.000 3.103 89 D HA -0.074 4.563 4.640 -0.006 0.000 0.337 89 D C -0.029 176.277 176.300 0.010 0.000 1.356 89 D CA -0.741 53.263 54.000 0.006 0.000 0.951 89 D CB -0.256 40.547 40.800 0.004 0.000 1.438 89 D HN -0.211 nan 8.370 nan 0.000 0.562 90 N N -0.925 117.781 118.700 0.010 0.000 2.520 90 N HA -0.085 4.651 4.740 -0.006 0.000 0.185 90 N C -0.221 175.298 175.510 0.016 0.000 1.068 90 N CA 0.718 53.775 53.050 0.013 0.000 0.911 90 N CB -0.103 38.391 38.487 0.010 0.000 0.961 90 N HN 0.304 nan 8.380 nan 0.000 0.446 91 N N -0.428 118.281 118.700 0.015 0.000 2.184 91 N HA 0.093 4.830 4.740 -0.006 0.000 0.234 91 N C -0.985 174.537 175.510 0.021 0.000 1.282 91 N CA 0.068 53.130 53.050 0.019 0.000 0.877 91 N CB 1.558 40.054 38.487 0.015 0.000 1.184 91 N HN 0.013 nan 8.380 nan 0.000 0.510 92 T N 1.203 115.767 114.554 0.017 0.000 2.993 92 T HA 0.554 4.900 4.350 -0.006 0.000 0.312 92 T C -0.673 174.028 174.700 0.003 0.000 1.115 92 T CA -0.650 61.457 62.100 0.011 0.000 1.027 92 T CB 2.157 71.027 68.868 0.005 0.000 1.116 92 T HN 0.076 nan 8.240 nan 0.000 0.464 93 L N 0.150 121.368 121.223 -0.008 0.000 2.303 93 L HA 1.026 5.362 4.340 -0.006 0.000 0.256 93 L C -0.892 175.947 176.870 -0.052 0.000 1.034 93 L CA -1.170 53.648 54.840 -0.037 0.000 0.832 93 L CB 1.688 43.706 42.059 -0.068 0.000 1.403 93 L HN 0.503 nan 8.230 nan 0.000 0.419 94 Q N 0.476 120.236 119.800 -0.066 0.000 2.356 94 Q HA 0.753 5.090 4.340 -0.006 0.000 0.270 94 Q C -1.658 174.294 176.000 -0.079 0.000 1.058 94 Q CA -0.293 55.475 55.803 -0.059 0.000 0.802 94 Q CB 1.986 30.701 28.738 -0.038 0.000 1.303 94 Q HN 0.727 nan 8.270 nan 0.000 0.444 95 I N 4.615 125.143 120.570 -0.069 0.000 2.406 95 I HA 0.477 4.643 4.170 -0.006 0.000 0.290 95 I C -0.815 175.317 176.117 0.024 0.000 0.999 95 I CA -0.882 60.390 61.300 -0.046 0.000 1.124 95 I CB 1.368 39.317 38.000 -0.084 0.000 1.289 95 I HN 0.551 nan 8.210 nan 0.000 0.441 96 I N 7.064 127.699 120.570 0.108 0.000 2.478 96 I HA 0.314 4.480 4.170 -0.006 0.000 0.287 96 I C -0.850 175.413 176.117 0.244 0.000 1.042 96 I CA -0.437 60.948 61.300 0.142 0.000 1.067 96 I CB 1.959 40.026 38.000 0.112 0.000 1.233 96 I HN 0.326 nan 8.210 nan 0.000 0.431 97 L N 6.737 128.056 121.223 0.160 0.000 2.280 97 L HA 0.548 4.884 4.340 -0.006 0.000 0.287 97 L C -0.606 176.375 176.870 0.186 0.000 1.023 97 L CA 0.088 55.033 54.840 0.175 0.000 0.819 97 L CB 0.886 42.973 42.059 0.046 0.000 1.212 97 L HN 0.549 nan 8.230 nan 0.000 0.420 98 E N 3.688 124.043 120.200 0.257 0.000 2.145 98 E HA 0.289 4.635 4.350 -0.006 0.000 0.262 98 E C -1.442 175.289 176.600 0.218 0.000 0.883 98 E CA -0.604 55.923 56.400 0.211 0.000 0.748 98 E CB 1.327 31.161 29.700 0.224 0.000 1.140 98 E HN 0.548 nan 8.360 nan 0.000 0.417 99 H N 1.787 120.908 119.070 0.085 0.000 2.492 99 H HA 0.108 4.659 4.556 -0.007 0.000 0.345 99 H C 0.223 175.571 175.328 0.035 0.000 1.136 99 H CA -0.764 55.333 56.048 0.082 0.000 1.202 99 H CB 1.183 30.998 29.762 0.087 0.000 1.524 99 H HN 0.519 nan 8.280 nan 0.000 0.506 100 D N 1.906 122.060 120.400 -0.409 0.000 2.340 100 D HA -0.086 4.551 4.640 -0.006 0.000 0.220 100 D C -0.279 175.915 176.300 -0.176 0.000 1.039 100 D CA 0.087 53.949 54.000 -0.230 0.000 0.866 100 D CB 0.090 40.768 40.800 -0.204 0.000 0.913 100 D HN 0.259 nan 8.370 nan 0.000 0.523 101 N N 1.162 119.740 118.700 -0.204 0.000 2.476 101 N HA 0.070 4.806 4.740 -0.006 0.000 0.257 101 N C 0.566 176.156 175.510 0.134 0.000 0.970 101 N CA -0.318 52.733 53.050 0.002 0.000 0.938 101 N CB 1.571 40.081 38.487 0.037 0.000 1.144 101 N HN 0.005 nan 8.380 nan 0.000 0.500 102 K N 3.005 123.448 120.400 0.073 0.000 2.057 102 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 102 K C 1.642 178.310 176.600 0.113 0.000 1.049 102 K CA 0.930 57.268 56.287 0.085 0.000 0.931 102 K CB 0.132 32.654 32.500 0.036 0.000 0.714 102 K HN 0.475 nan 8.250 nan 0.000 0.440 103 L N 1.013 122.283 121.223 0.079 0.000 1.994 103 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 103 L C 2.092 179.048 176.870 0.143 0.000 1.071 103 L CA 2.010 56.897 54.840 0.079 0.000 0.745 103 L CB -0.803 41.263 42.059 0.012 0.000 0.892 103 L HN 0.147 nan 8.230 nan 0.000 0.431 104 T N -0.129 114.499 114.554 0.124 0.000 2.746 104 T HA -0.169 4.177 4.350 -0.006 0.000 0.267 104 T C 1.901 176.633 174.700 0.054 0.000 1.039 104 T CA 1.326 63.498 62.100 0.120 0.000 1.142 104 T CB -0.570 68.405 68.868 0.178 0.000 0.866 104 T HN 0.535 nan 8.240 nan 0.000 0.444 105 A N 1.194 124.082 122.820 0.114 0.000 1.883 105 A HA -0.094 4.222 4.320 -0.006 0.000 0.217 105 A C 2.017 179.628 177.584 0.045 0.000 1.186 105 A CA 1.645 53.701 52.037 0.031 0.000 0.624 105 A CB -1.080 17.995 19.000 0.124 0.000 0.822 105 A HN 0.503 nan 8.150 nan 0.000 0.444 106 F N 0.512 120.460 119.950 -0.003 0.000 2.095 106 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 106 F C 1.909 177.728 175.800 0.031 0.000 1.104 106 F CA 1.974 59.979 58.000 0.010 0.000 1.232 106 F CB -0.212 38.803 39.000 0.025 0.000 0.987 106 F HN 0.148 nan 8.300 nan 0.000 0.475 107 L N -0.583 120.720 121.223 0.134 0.000 2.109 107 L HA -0.026 4.311 4.340 -0.006 0.000 0.207 107 L C 2.671 179.559 176.870 0.030 0.000 1.086 107 L CA 1.160 56.095 54.840 0.159 0.000 0.760 107 L CB -1.335 40.989 42.059 0.441 0.000 0.910 107 L HN 0.315 nan 8.230 nan 0.000 0.437 108 G N -0.592 108.050 108.800 -0.263 0.000 2.572 108 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.216 108 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.216 108 G C 1.605 176.313 174.900 -0.319 0.000 1.133 108 G CA 0.088 44.773 45.100 -0.692 0.000 0.791 108 G HN 0.205 nan 8.290 nan 0.000 0.538 109 K N 1.054 121.309 120.400 -0.242 0.000 2.020 109 K HA -0.110 4.206 4.320 -0.006 0.000 0.212 109 K C -0.043 176.433 176.600 -0.207 0.000 1.050 109 K CA 1.649 57.810 56.287 -0.210 0.000 0.929 109 K CB -0.439 31.953 32.500 -0.180 0.000 0.714 109 K HN 0.245 nan 8.250 nan 0.000 0.443 110 P HA -0.152 nan 4.420 nan 0.000 0.220 110 P C 0.766 177.843 177.300 -0.371 0.000 1.148 110 P CA 1.378 64.281 63.100 -0.327 0.000 0.803 110 P CB -0.087 31.354 31.700 -0.430 0.000 0.782 111 Y N -0.250 119.931 120.300 -0.199 0.000 2.220 111 Y HA -0.113 4.433 4.550 -0.007 0.000 0.291 111 Y C 2.663 178.456 175.900 -0.179 0.000 1.129 111 Y CA 0.830 58.826 58.100 -0.174 0.000 1.161 111 Y CB -1.460 36.863 38.460 -0.228 0.000 0.997 111 Y HN -0.274 nan 8.280 nan 0.000 0.522 112 V N -0.119 119.739 119.914 -0.092 0.000 2.307 112 V HA -0.286 3.830 4.120 -0.006 0.000 0.245 112 V C 2.405 178.439 176.094 -0.100 0.000 1.045 112 V CA 2.123 64.339 62.300 -0.140 0.000 1.024 112 V CB -1.048 30.634 31.823 -0.235 0.000 0.651 112 V HN 0.574 nan 8.190 nan 0.000 0.449 113 S N -0.480 115.152 115.700 -0.112 0.000 2.382 113 S HA -0.226 4.240 4.470 -0.006 0.000 0.228 113 S C 2.168 176.723 174.600 -0.074 0.000 1.027 113 S CA 1.747 59.893 58.200 -0.089 0.000 0.991 113 S CB -0.658 62.483 63.200 -0.098 0.000 0.823 113 S HN 0.516 nan 8.310 nan 0.000 0.469 114 S N 2.373 118.018 115.700 -0.091 0.000 2.368 114 S HA -0.144 4.323 4.470 -0.006 0.000 0.225 114 S C 1.941 176.521 174.600 -0.033 0.000 1.030 114 S CA 1.333 59.492 58.200 -0.069 0.000 0.999 114 S CB -0.812 62.332 63.200 -0.093 0.000 0.844 114 S HN 0.579 nan 8.310 nan 0.000 0.459 115 N N 1.516 120.202 118.700 -0.024 0.000 2.084 115 N HA -0.015 4.721 4.740 -0.006 0.000 0.190 115 N C 1.797 177.308 175.510 0.002 0.000 1.030 115 N CA 1.446 54.492 53.050 -0.008 0.000 0.849 115 N CB -0.698 37.785 38.487 -0.006 0.000 1.012 115 N HN 0.426 nan 8.380 nan 0.000 0.423 116 L N 0.830 122.050 121.223 -0.005 0.000 2.083 116 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 116 L C 1.704 178.585 176.870 0.017 0.000 1.083 116 L CA 1.027 55.875 54.840 0.014 0.000 0.752 116 L CB -0.406 41.651 42.059 -0.002 0.000 0.899 116 L HN 0.035 nan 8.230 nan 0.000 0.433 117 D N -0.162 120.238 120.400 -0.001 0.000 2.097 117 D HA -0.200 4.436 4.640 -0.006 0.000 0.195 117 D C 2.225 178.532 176.300 0.012 0.000 0.989 117 D CA 1.106 55.106 54.000 0.000 0.000 0.827 117 D CB -0.157 40.633 40.800 -0.016 0.000 0.966 117 D HN 0.179 nan 8.370 nan 0.000 0.456 118 R N 0.083 120.588 120.500 0.009 0.000 2.081 118 R HA -0.128 4.209 4.340 -0.006 0.000 0.235 118 R C 2.255 178.576 176.300 0.036 0.000 1.131 118 R CA 0.791 56.901 56.100 0.016 0.000 0.960 118 R CB -0.427 29.878 30.300 0.007 0.000 0.856 118 R HN 0.096 nan 8.270 nan 0.000 0.436 119 L N 0.777 122.031 121.223 0.052 0.000 2.012 119 L HA -0.106 4.230 4.340 -0.006 0.000 0.210 119 L C 2.367 179.304 176.870 0.112 0.000 1.073 119 L CA 2.163 57.063 54.840 0.100 0.000 0.748 119 L CB -0.708 41.439 42.059 0.148 0.000 0.891 119 L HN 0.291 nan 8.230 nan 0.000 0.431 120 A N -1.051 121.819 122.820 0.084 0.000 1.902 120 A HA -0.237 4.079 4.320 -0.006 0.000 0.217 120 A C 2.172 179.790 177.584 0.057 0.000 1.181 120 A CA 1.895 53.975 52.037 0.071 0.000 0.623 120 A CB -0.582 18.445 19.000 0.045 0.000 0.818 120 A HN 0.582 nan 8.150 nan 0.000 0.443 121 E N -0.382 119.844 120.200 0.043 0.000 2.208 121 E HA -0.049 4.298 4.350 -0.006 0.000 0.193 121 E C 0.564 177.186 176.600 0.037 0.000 0.988 121 E CA 0.820 57.240 56.400 0.032 0.000 0.828 121 E CB 0.025 29.737 29.700 0.021 0.000 0.763 121 E HN 0.554 nan 8.360 nan 0.000 0.478 122 N N 0.192 118.921 118.700 0.048 0.000 2.200 122 N HA 0.045 4.781 4.740 -0.006 0.000 0.224 122 N C 1.077 176.626 175.510 0.066 0.000 1.179 122 N CA 0.031 53.110 53.050 0.048 0.000 0.877 122 N CB 0.764 39.276 38.487 0.041 0.000 1.072 122 N HN 0.089 nan 8.380 nan 0.000 0.519 123 I N 1.785 122.405 120.570 0.084 0.000 2.226 123 I HA -0.217 3.950 4.170 -0.006 0.000 0.245 123 I C 1.356 177.520 176.117 0.077 0.000 1.100 123 I CA 1.809 63.178 61.300 0.115 0.000 1.374 123 I CB 0.037 38.127 38.000 0.150 0.000 1.057 123 I HN -0.076 nan 8.210 nan 0.000 0.413 124 D N 0.166 120.599 120.400 0.055 0.000 2.183 124 D HA -0.136 4.500 4.640 -0.006 0.000 0.203 124 D C 2.119 178.431 176.300 0.020 0.000 0.969 124 D CA 1.013 55.032 54.000 0.033 0.000 0.842 124 D CB -0.067 40.750 40.800 0.027 0.000 0.957 124 D HN 0.437 nan 8.370 nan 0.000 0.484 125 E N 0.284 120.500 120.200 0.026 0.000 2.072 125 E HA -0.044 4.302 4.350 -0.006 0.000 0.191 125 E C 2.215 178.830 176.600 0.025 0.000 0.985 125 E CA 0.389 56.801 56.400 0.021 0.000 0.801 125 E CB -0.103 29.610 29.700 0.022 0.000 0.750 125 E HN 0.287 nan 8.360 nan 0.000 0.452 126 I N 0.614 121.211 120.570 0.045 0.000 2.179 126 I HA -0.244 3.922 4.170 -0.006 0.000 0.242 126 I C 1.894 178.027 176.117 0.026 0.000 1.088 126 I CA 0.804 62.147 61.300 0.070 0.000 1.357 126 I CB -0.163 37.917 38.000 0.133 0.000 1.051 126 I HN 0.148 nan 8.210 nan 0.000 0.409 127 I N 0.321 120.879 120.570 -0.019 0.000 2.439 127 I HA -0.217 3.949 4.170 -0.006 0.000 0.251 127 I C 2.609 178.678 176.117 -0.079 0.000 1.139 127 I CA 1.228 62.462 61.300 -0.110 0.000 1.438 127 I CB -1.158 36.776 38.000 -0.109 0.000 1.085 127 I HN 0.299 nan 8.210 nan 0.000 0.427 128 R N 1.243 121.722 120.500 -0.037 0.000 2.083 128 R HA -0.164 4.173 4.340 -0.006 0.000 0.237 128 R C 2.409 178.691 176.300 -0.030 0.000 1.137 128 R CA 1.395 57.477 56.100 -0.029 0.000 0.951 128 R CB -0.186 30.106 30.300 -0.013 0.000 0.851 128 R HN 0.269 nan 8.270 nan 0.000 0.434 129 L N 0.686 121.898 121.223 -0.019 0.000 2.046 129 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 129 L C 2.567 179.421 176.870 -0.027 0.000 1.077 129 L CA 1.167 55.999 54.840 -0.013 0.000 0.747 129 L CB -0.483 41.579 42.059 0.005 0.000 0.896 129 L HN 0.246 nan 8.230 nan 0.000 0.432 130 E N 0.344 120.514 120.200 -0.049 0.000 2.058 130 E HA -0.220 4.126 4.350 -0.006 0.000 0.194 130 E C 2.292 178.836 176.600 -0.092 0.000 0.997 130 E CA 1.239 57.585 56.400 -0.089 0.000 0.801 130 E CB -0.212 29.358 29.700 -0.218 0.000 0.746 130 E HN 0.465 nan 8.360 nan 0.000 0.450 131 R N 0.149 120.594 120.500 -0.092 0.000 2.096 131 R HA -0.057 4.280 4.340 -0.006 0.000 0.235 131 R C 2.565 178.836 176.300 -0.048 0.000 1.127 131 R CA 0.959 57.015 56.100 -0.073 0.000 0.968 131 R CB -0.322 29.939 30.300 -0.065 0.000 0.861 131 R HN 0.195 nan 8.270 nan 0.000 0.440 132 I N 0.813 121.360 120.570 -0.037 0.000 2.252 132 I HA -0.282 3.884 4.170 -0.006 0.000 0.245 132 I C 2.658 178.760 176.117 -0.024 0.000 1.102 132 I CA 1.255 62.540 61.300 -0.025 0.000 1.385 132 I CB -0.209 37.780 38.000 -0.018 0.000 1.064 132 I HN 0.127 nan 8.210 nan 0.000 0.414 133 K N 1.314 121.698 120.400 -0.026 0.000 2.103 133 K HA -0.122 4.194 4.320 -0.006 0.000 0.204 133 K C 2.155 178.740 176.600 -0.026 0.000 1.052 133 K CA 1.261 57.535 56.287 -0.021 0.000 0.945 133 K CB 0.059 32.549 32.500 -0.016 0.000 0.722 133 K HN 0.216 nan 8.250 nan 0.000 0.443 134 R N 0.568 121.045 120.500 -0.038 0.000 2.275 134 R HA 0.082 4.418 4.340 -0.006 0.000 0.199 134 R C -0.013 176.267 176.300 -0.034 0.000 0.989 134 R CA 0.335 56.411 56.100 -0.040 0.000 1.016 134 R CB 0.069 30.332 30.300 -0.061 0.000 0.918 134 R HN 0.128 nan 8.270 nan 0.000 0.473 135 K N 0.903 121.284 120.400 -0.031 0.000 3.150 135 K HA -0.176 4.140 4.320 -0.006 0.000 0.267 135 K C -0.244 176.339 176.600 -0.028 0.000 1.028 135 K CA 0.859 57.130 56.287 -0.026 0.000 0.753 135 K CB -1.949 30.540 32.500 -0.019 0.000 1.288 135 K HN 0.444 nan 8.250 nan 0.000 0.473 136 I N 0.000 120.548 120.570 -0.037 0.000 2.984 136 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 136 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 136 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 136 I HN 0.000 nan 8.210 nan 0.000 0.494