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 1c2y_1_L DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.308 121.021 118.700 0.022 0.000 2.621 2 N HA 0.248 4.988 4.740 -0.000 0.000 0.271 2 N C -1.440 174.095 175.510 0.041 0.000 1.181 2 N CA -0.469 52.599 53.050 0.031 0.000 0.805 2 N CB 0.807 39.312 38.487 0.029 0.000 1.351 2 N HN 0.693 nan 8.380 nan 0.000 0.539 3 E N 2.556 122.779 120.200 0.039 0.000 2.168 3 E HA 0.061 4.411 4.350 -0.000 0.000 0.254 3 E C -0.099 176.544 176.600 0.072 0.000 1.228 3 E CA 0.112 56.532 56.400 0.035 0.000 0.956 3 E CB 0.656 30.362 29.700 0.011 0.000 1.031 3 E HN 0.484 nan 8.360 nan 0.000 0.441 4 L N 3.892 125.178 121.223 0.105 0.000 2.356 4 L HA 0.227 4.567 4.340 -0.000 0.000 0.282 4 L C 0.482 177.389 176.870 0.062 0.000 1.132 4 L CA 0.068 55.067 54.840 0.265 0.000 0.923 4 L CB -0.161 42.084 42.059 0.310 0.000 1.278 4 L HN 0.485 nan 8.230 nan 0.000 0.436 5 E N 1.337 121.439 120.200 -0.163 0.000 2.235 5 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 5 E C 0.150 176.373 176.600 -0.628 0.000 0.940 5 E CA -0.662 55.555 56.400 -0.305 0.000 0.819 5 E CB 2.025 31.578 29.700 -0.246 0.000 1.206 5 E HN 0.513 nan 8.360 nan 0.000 0.409 6 G N 0.921 109.469 108.800 -0.419 0.000 2.653 6 G HA2 0.172 4.132 3.960 -0.000 0.000 0.265 6 G HA3 0.172 4.132 3.960 -0.000 0.000 0.265 6 G C -1.273 173.366 174.900 -0.436 0.000 1.237 6 G CA -0.091 44.779 45.100 -0.382 0.000 0.946 6 G HN 0.401 nan 8.290 nan 0.000 0.522 7 Y N -1.068 119.182 120.300 -0.083 0.000 2.350 7 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 7 Y C 0.776 176.686 175.900 0.016 0.000 0.961 7 Y CA -0.606 57.489 58.100 -0.008 0.000 1.100 7 Y CB 2.342 40.833 38.460 0.051 0.000 1.179 7 Y HN 0.223 nan 8.280 nan 0.000 0.454 8 V N 2.133 122.170 119.914 0.205 0.000 3.235 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.259 8 V C 1.324 177.596 176.094 0.296 0.000 1.133 8 V CA 2.057 64.469 62.300 0.187 0.000 1.128 8 V CB -0.110 31.805 31.823 0.154 0.000 0.757 8 V HN 1.021 nan 8.190 nan 0.000 0.469 9 T N 0.437 115.150 114.554 0.266 0.000 2.896 9 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 9 T C 1.317 176.125 174.700 0.179 0.000 1.050 9 T CA 1.111 63.329 62.100 0.197 0.000 1.140 9 T CB -0.245 68.704 68.868 0.135 0.000 0.877 9 T HN 0.687 nan 8.240 nan 0.000 0.457 10 K N 2.026 122.544 120.400 0.197 0.000 3.277 10 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 10 K C 1.368 178.204 176.600 0.393 0.000 1.182 10 K CA -0.152 56.267 56.287 0.218 0.000 1.219 10 K CB -0.047 32.548 32.500 0.158 0.000 1.373 10 K HN 0.183 nan 8.250 nan 0.000 0.392 11 A N 2.074 125.105 122.820 0.351 0.000 1.822 11 A HA -0.257 4.063 4.320 -0.000 0.000 0.214 11 A C 2.052 179.924 177.584 0.480 0.000 1.245 11 A CA 1.443 53.752 52.037 0.455 0.000 0.608 11 A CB -0.698 18.540 19.000 0.398 0.000 0.896 11 A HN 0.743 nan 8.150 nan 0.000 0.457 12 Q N 1.182 121.161 119.800 0.300 0.000 2.269 12 Q HA -0.377 3.963 4.340 -0.000 0.000 0.221 12 Q C 1.743 177.811 176.000 0.112 0.000 1.064 12 Q CA 3.566 59.483 55.803 0.189 0.000 0.971 12 Q CB -2.119 26.688 28.738 0.114 0.000 1.087 12 Q HN 0.813 nan 8.270 nan 0.000 0.444 13 S N -0.262 115.454 115.700 0.028 0.000 2.442 13 S HA 0.032 4.502 4.470 -0.000 0.000 0.236 13 S C 0.731 175.138 174.600 -0.322 0.000 1.007 13 S CA 0.444 58.529 58.200 -0.191 0.000 0.965 13 S CB -0.457 62.521 63.200 -0.370 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.701 121.534 119.950 -0.195 0.000 2.370 14 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 14 F C 0.783 176.378 175.800 -0.342 0.000 1.129 14 F CA -1.152 56.565 58.000 -0.472 0.000 1.109 14 F CB 0.613 39.143 39.000 -0.782 0.000 1.262 14 F HN -0.053 nan 8.300 nan 0.000 0.534 15 R N 1.217 121.729 120.500 0.020 0.000 2.439 15 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 15 R C -1.981 174.199 176.300 -0.201 0.000 0.955 15 R CA -0.254 55.819 56.100 -0.044 0.000 0.853 15 R CB 0.552 30.838 30.300 -0.022 0.000 1.171 15 R HN 0.474 nan 8.270 nan 0.000 0.449 16 F N 1.870 121.913 119.950 0.155 0.000 2.631 16 F HA 0.838 5.365 4.527 -0.000 0.000 0.328 16 F C -0.137 175.612 175.800 -0.085 0.000 1.067 16 F CA -0.925 57.086 58.000 0.018 0.000 0.969 16 F CB 2.428 41.221 39.000 -0.344 0.000 1.332 16 F HN 0.584 nan 8.300 nan 0.000 0.490 17 A N 1.442 124.233 122.820 -0.049 0.000 2.455 17 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 17 A C -1.663 175.810 177.584 -0.186 0.000 1.040 17 A CA -0.479 51.340 52.037 -0.363 0.000 0.697 17 A CB 0.990 19.332 19.000 -1.097 0.000 1.265 17 A HN 0.531 nan 8.150 nan 0.000 0.407 18 I N 1.388 121.861 120.570 -0.161 0.000 2.412 18 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 18 I C -0.423 175.567 176.117 -0.212 0.000 0.987 18 I CA -0.532 60.689 61.300 -0.131 0.000 1.180 18 I CB 2.103 40.042 38.000 -0.102 0.000 1.340 18 I HN 0.333 nan 8.210 nan 0.000 0.455 19 V N 6.185 125.976 119.914 -0.204 0.000 2.443 19 V HA 0.674 4.794 4.120 -0.000 0.000 0.293 19 V C -0.430 175.522 176.094 -0.236 0.000 1.021 19 V CA -0.821 61.353 62.300 -0.209 0.000 0.848 19 V CB 1.602 33.341 31.823 -0.141 0.000 0.998 19 V HN 0.517 nan 8.190 nan 0.000 0.424 20 V N 1.528 121.242 119.914 -0.333 0.000 2.735 20 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 20 V C 0.180 176.226 176.094 -0.079 0.000 1.061 20 V CA -0.895 61.220 62.300 -0.308 0.000 0.913 20 V CB 1.724 33.189 31.823 -0.596 0.000 1.005 20 V HN 1.076 nan 8.190 nan 0.000 0.428 21 A N 3.237 126.088 122.820 0.050 0.000 2.310 21 A HA 0.626 4.946 4.320 -0.000 0.000 0.299 21 A C 1.005 178.808 177.584 0.364 0.000 1.147 21 A CA -0.485 51.673 52.037 0.203 0.000 0.818 21 A CB 0.805 19.893 19.000 0.146 0.000 1.096 21 A HN 1.033 nan 8.150 nan 0.000 0.495 22 R N 1.627 122.380 120.500 0.421 0.000 2.148 22 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 22 R C -0.012 176.445 176.300 0.261 0.000 1.088 22 R CA 0.289 56.601 56.100 0.353 0.000 0.985 22 R CB -0.151 30.237 30.300 0.147 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.763 122.789 119.950 0.127 0.000 2.629 23 F HA -0.088 4.439 4.527 -0.000 0.000 0.377 23 F C 0.507 176.370 175.800 0.105 0.000 1.101 23 F CA 0.823 58.880 58.000 0.094 0.000 1.301 23 F CB 0.308 39.358 39.000 0.083 0.000 1.062 23 F HN 0.260 nan 8.300 nan 0.000 0.583 24 N N 2.776 121.567 118.700 0.151 0.000 2.747 24 N HA -0.276 4.463 4.740 -0.000 0.000 0.249 24 N C 1.424 177.061 175.510 0.212 0.000 1.107 24 N CA 1.204 54.387 53.050 0.222 0.000 0.707 24 N CB -1.236 37.471 38.487 0.365 0.000 1.054 24 N HN 0.912 nan 8.380 nan 0.000 0.555 25 E N -0.318 119.977 120.200 0.159 0.000 2.136 25 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 25 E C 1.613 178.310 176.600 0.161 0.000 1.019 25 E CA 1.641 58.140 56.400 0.165 0.000 0.819 25 E CB -0.239 29.508 29.700 0.078 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.137 120.111 119.950 0.040 0.000 2.176 26 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 26 F C 1.780 177.609 175.800 0.048 0.000 1.071 26 F CA 1.646 59.666 58.000 0.033 0.000 1.289 26 F CB 0.067 39.076 39.000 0.016 0.000 1.028 26 F HN -0.041 nan 8.300 nan 0.000 0.494 27 V N -1.055 118.995 119.914 0.228 0.000 2.627 27 V HA -0.156 3.964 4.120 -0.000 0.000 0.239 27 V C 2.367 178.505 176.094 0.072 0.000 1.077 27 V CA 1.467 63.853 62.300 0.144 0.000 1.103 27 V CB -0.875 31.062 31.823 0.189 0.000 0.802 27 V HN 0.426 nan 8.190 nan 0.000 0.482 28 T N -0.124 114.497 114.554 0.112 0.000 2.653 28 T HA -0.366 3.984 4.350 -0.000 0.000 0.268 28 T C 1.919 176.664 174.700 0.076 0.000 1.035 28 T CA 2.090 64.244 62.100 0.090 0.000 1.154 28 T CB -0.418 68.542 68.868 0.153 0.000 0.862 28 T HN 0.252 nan 8.240 nan 0.000 0.441 29 R N 1.085 121.666 120.500 0.135 0.000 2.115 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 29 R C 2.892 179.210 176.300 0.031 0.000 1.133 29 R CA 1.632 57.819 56.100 0.146 0.000 0.935 29 R CB -0.226 30.130 30.300 0.093 0.000 0.853 29 R HN 0.270 nan 8.270 nan 0.000 0.433 30 R N 0.086 120.568 120.500 -0.030 0.000 2.094 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 30 R C 2.220 178.494 176.300 -0.043 0.000 1.137 30 R CA 1.318 57.385 56.100 -0.055 0.000 0.943 30 R CB -1.274 28.977 30.300 -0.081 0.000 0.850 30 R HN 0.229 nan 8.270 nan 0.000 0.433 31 L N 1.266 122.467 121.223 -0.037 0.000 1.997 31 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 31 L C 2.538 179.358 176.870 -0.082 0.000 1.074 31 L CA 1.872 56.678 54.840 -0.057 0.000 0.763 31 L CB -0.719 41.310 42.059 -0.051 0.000 0.890 31 L HN 0.241 nan 8.230 nan 0.000 0.434 32 M N -0.782 118.769 119.600 -0.082 0.000 2.059 32 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 32 M C 2.106 178.367 176.300 -0.065 0.000 1.072 32 M CA 2.014 57.250 55.300 -0.107 0.000 1.117 32 M CB -0.568 31.933 32.600 -0.164 0.000 1.320 32 M HN 0.364 nan 8.290 nan 0.000 0.408 33 E N -0.148 120.033 120.200 -0.032 0.000 2.147 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 33 E C 1.909 178.489 176.600 -0.033 0.000 1.005 33 E CA 1.370 57.762 56.400 -0.013 0.000 0.810 33 E CB -0.555 29.140 29.700 -0.008 0.000 0.736 33 E HN 0.776 nan 8.360 nan 0.000 0.460 34 G N 1.169 109.933 108.800 -0.059 0.000 2.433 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G C 1.714 176.533 174.900 -0.135 0.000 1.186 34 G CA 1.028 46.078 45.100 -0.083 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.395 123.112 122.820 -0.173 0.000 1.873 35 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 35 A C 2.404 179.822 177.584 -0.277 0.000 1.193 35 A CA 1.803 53.653 52.037 -0.312 0.000 0.629 35 A CB -0.646 18.209 19.000 -0.242 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.547 121.762 121.223 -0.014 0.000 1.963 36 L HA -0.256 4.084 4.340 -0.000 0.000 0.220 36 L C 2.369 179.311 176.870 0.120 0.000 1.076 36 L CA 2.602 57.541 54.840 0.166 0.000 0.772 36 L CB -0.899 41.219 42.059 0.098 0.000 0.892 36 L HN 0.621 nan 8.230 nan 0.000 0.435 37 D N -1.447 118.975 120.400 0.036 0.000 2.154 37 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 37 D C 1.819 178.141 176.300 0.037 0.000 1.003 37 D CA 2.294 56.316 54.000 0.037 0.000 0.849 37 D CB 0.081 40.885 40.800 0.006 0.000 0.942 37 D HN 0.382 nan 8.370 nan 0.000 0.446 38 T N 0.126 114.640 114.554 -0.067 0.000 2.685 38 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 38 T C 1.768 176.468 174.700 0.000 0.000 1.034 38 T CA 1.309 63.354 62.100 -0.091 0.000 1.149 38 T CB -0.520 68.147 68.868 -0.335 0.000 0.860 38 T HN 0.136 nan 8.240 nan 0.000 0.449 39 F N 1.788 121.731 119.950 -0.012 0.000 2.043 39 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 39 F C 2.389 178.254 175.800 0.108 0.000 1.121 39 F CA 1.125 59.129 58.000 0.007 0.000 1.199 39 F CB -0.565 38.420 39.000 -0.023 0.000 0.968 39 F HN -0.015 nan 8.300 nan 0.000 0.478 40 K N 0.515 121.096 120.400 0.303 0.000 2.032 40 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 40 K C 2.017 178.713 176.600 0.161 0.000 1.048 40 K CA 1.389 57.794 56.287 0.196 0.000 0.927 40 K CB -0.864 31.719 32.500 0.138 0.000 0.712 40 K HN 0.220 nan 8.250 nan 0.000 0.441 41 K N -0.108 120.385 120.400 0.156 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.655 177.274 176.600 0.031 0.000 1.047 41 K CA 1.310 57.656 56.287 0.098 0.000 0.930 41 K CB -0.089 32.501 32.500 0.150 0.000 0.720 41 K HN 0.073 nan 8.250 nan 0.000 0.450 42 Y N 1.226 121.560 120.300 0.057 0.000 2.882 42 Y HA 0.080 4.630 4.550 -0.000 0.000 0.361 42 Y C 0.596 176.564 175.900 0.113 0.000 1.058 42 Y CA 0.090 58.233 58.100 0.072 0.000 1.575 42 Y CB -0.340 38.153 38.460 0.055 0.000 1.383 42 Y HN 0.210 nan 8.280 nan 0.000 0.515 43 S N -2.725 113.052 115.700 0.129 0.000 2.967 43 S HA -0.261 4.209 4.470 -0.000 0.000 0.297 43 S C 0.335 175.035 174.600 0.167 0.000 1.312 43 S CA 0.680 58.950 58.200 0.118 0.000 1.163 43 S CB -2.286 60.959 63.200 0.075 0.000 1.377 43 S HN 0.272 nan 8.310 nan 0.000 0.724 44 V N 2.075 122.136 119.914 0.245 0.000 2.637 44 V HA 0.527 4.647 4.120 -0.000 0.000 0.296 44 V C 0.208 176.410 176.094 0.181 0.000 1.046 44 V CA 0.219 62.676 62.300 0.261 0.000 1.066 44 V CB 1.314 33.372 31.823 0.391 0.000 0.968 44 V HN 0.618 nan 8.190 nan 0.000 0.483 45 N N 4.550 123.334 118.700 0.140 0.000 2.599 45 N HA 0.374 5.114 4.740 -0.000 0.000 0.283 45 N C -0.744 174.804 175.510 0.064 0.000 1.160 45 N CA -0.284 52.822 53.050 0.093 0.000 0.869 45 N CB 1.777 40.309 38.487 0.074 0.000 1.448 45 N HN 0.821 nan 8.380 nan 0.000 0.535 46 E N 1.402 121.637 120.200 0.057 0.000 3.042 46 E HA 0.063 4.412 4.350 -0.000 0.000 0.144 46 E C -1.269 175.356 176.600 0.042 0.000 0.893 46 E CA -0.149 56.274 56.400 0.038 0.000 1.422 46 E CB 0.077 29.796 29.700 0.031 0.000 0.997 46 E HN 0.518 nan 8.360 nan 0.000 0.420 47 D N 1.871 122.298 120.400 0.045 0.000 2.720 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 47 D C 0.291 176.615 176.300 0.039 0.000 1.198 47 D CA 0.902 54.928 54.000 0.043 0.000 0.639 47 D CB -0.731 40.095 40.800 0.043 0.000 1.003 47 D HN 0.494 nan 8.370 nan 0.000 0.411 48 I N -1.745 118.833 120.570 0.013 0.000 3.384 48 I HA -0.214 3.956 4.170 -0.000 0.000 0.361 48 I C -0.014 176.110 176.117 0.012 0.000 1.146 48 I CA 0.600 61.893 61.300 -0.012 0.000 1.572 48 I CB -0.239 37.653 38.000 -0.180 0.000 1.239 48 I HN 0.045 nan 8.210 nan 0.000 0.473 49 D N 6.226 126.647 120.400 0.035 0.000 2.351 49 D HA 0.477 5.117 4.640 -0.000 0.000 0.251 49 D C 0.238 176.486 176.300 -0.086 0.000 1.137 49 D CA -0.230 53.775 54.000 0.009 0.000 0.879 49 D CB 1.447 42.284 40.800 0.062 0.000 1.181 49 D HN 0.659 nan 8.370 nan 0.000 0.448 50 V N 0.141 120.008 119.914 -0.078 0.000 2.378 50 V HA 0.573 4.693 4.120 -0.000 0.000 0.288 50 V C -0.380 175.601 176.094 -0.188 0.000 1.016 50 V CA -0.889 61.304 62.300 -0.178 0.000 0.840 50 V CB 1.448 33.148 31.823 -0.206 0.000 0.994 50 V HN 0.235 nan 8.190 nan 0.000 0.431 51 V N 5.106 124.886 119.914 -0.223 0.000 2.370 51 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 51 V C -0.539 175.460 176.094 -0.158 0.000 1.023 51 V CA -0.425 61.805 62.300 -0.117 0.000 0.857 51 V CB 1.256 33.032 31.823 -0.077 0.000 0.985 51 V HN 0.967 nan 8.190 nan 0.000 0.443 52 W N 4.529 125.832 121.300 0.005 0.000 2.338 52 W HA 0.627 5.287 4.660 -0.000 0.000 0.307 52 W C -0.047 176.484 176.519 0.020 0.000 1.167 52 W CA -0.553 56.800 57.345 0.013 0.000 1.208 52 W CB 1.720 31.190 29.460 0.016 0.000 1.228 52 W HN 0.546 nan 8.180 nan 0.000 0.499 53 V N 2.656 122.746 119.914 0.293 0.000 2.823 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 53 V C -1.756 174.479 176.094 0.235 0.000 1.072 53 V CA -2.478 59.943 62.300 0.202 0.000 0.937 53 V CB 2.090 33.988 31.823 0.124 0.000 1.013 53 V HN 0.400 nan 8.190 nan 0.000 0.430 54 P HA 0.057 nan 4.420 nan 0.000 0.214 54 P C 0.685 178.126 177.300 0.235 0.000 1.163 54 P CA 1.862 65.076 63.100 0.190 0.000 0.883 54 P CB 0.236 32.019 31.700 0.139 0.000 0.788 55 G N -2.160 106.758 108.800 0.196 0.000 2.533 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 55 G C 0.893 175.867 174.900 0.124 0.000 1.263 55 G CA 0.059 45.264 45.100 0.176 0.000 0.964 55 G HN 0.121 nan 8.290 nan 0.000 0.479 56 A N 0.243 123.099 122.820 0.059 0.000 1.986 56 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 56 A C 1.906 179.520 177.584 0.049 0.000 1.171 56 A CA 2.058 54.104 52.037 0.015 0.000 0.640 56 A CB -0.824 18.145 19.000 -0.051 0.000 0.811 56 A HN 0.837 nan 8.150 nan 0.000 0.451 57 Y N 0.691 120.975 120.300 -0.028 0.000 2.114 57 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 57 Y C 2.321 178.222 175.900 0.003 0.000 1.165 57 Y CA 2.390 60.483 58.100 -0.012 0.000 1.148 57 Y CB -0.165 38.294 38.460 -0.002 0.000 0.972 57 Y HN 0.386 nan 8.280 nan 0.000 0.504 58 E N 0.255 120.587 120.200 0.220 0.000 2.118 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 58 E C 2.243 178.874 176.600 0.051 0.000 0.992 58 E CA 1.351 57.836 56.400 0.142 0.000 0.804 58 E CB -0.637 29.143 29.700 0.132 0.000 0.741 58 E HN 0.517 nan 8.360 nan 0.000 0.458 59 L N 0.085 121.317 121.223 0.014 0.000 2.030 59 L HA -0.324 4.016 4.340 -0.000 0.000 0.222 59 L C 2.317 179.171 176.870 -0.027 0.000 1.082 59 L CA 1.694 56.520 54.840 -0.024 0.000 0.785 59 L CB -1.470 40.554 42.059 -0.058 0.000 0.895 59 L HN 0.328 nan 8.230 nan 0.000 0.439 60 G N 0.519 109.289 108.800 -0.049 0.000 2.777 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G C 1.567 176.456 174.900 -0.017 0.000 1.295 60 G CA 2.377 47.447 45.100 -0.049 0.000 0.800 60 G HN 0.374 nan 8.290 nan 0.000 0.637 61 V N -1.219 118.693 119.914 -0.002 0.000 2.332 61 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 61 V C 2.710 178.816 176.094 0.019 0.000 1.055 61 V CA 2.982 65.292 62.300 0.017 0.000 1.038 61 V CB -1.626 30.219 31.823 0.036 0.000 0.651 61 V HN 0.373 nan 8.190 nan 0.000 0.450 62 T N 1.200 115.766 114.554 0.019 0.000 2.635 62 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 62 T C 2.199 176.898 174.700 -0.002 0.000 1.040 62 T CA 2.454 64.562 62.100 0.013 0.000 1.156 62 T CB -0.759 68.115 68.868 0.010 0.000 0.863 62 T HN 0.828 nan 8.240 nan 0.000 0.430 63 A N 1.324 124.136 122.820 -0.013 0.000 1.858 63 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 63 A C 2.275 179.864 177.584 0.008 0.000 1.190 63 A CA 2.289 54.316 52.037 -0.018 0.000 0.617 63 A CB -1.081 17.909 19.000 -0.017 0.000 0.827 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 Q N 0.001 119.809 119.800 0.013 0.000 2.084 64 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 64 Q C 1.974 177.996 176.000 0.036 0.000 1.020 64 Q CA 3.299 59.116 55.803 0.024 0.000 0.887 64 Q CB -0.711 28.038 28.738 0.019 0.000 0.975 64 Q HN 0.613 nan 8.270 nan 0.000 0.413 65 A N 0.334 123.175 122.820 0.036 0.000 1.829 65 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 65 A C 2.192 179.819 177.584 0.072 0.000 1.207 65 A CA 1.863 53.928 52.037 0.048 0.000 0.622 65 A CB -1.240 17.787 19.000 0.045 0.000 0.846 65 A HN 0.522 nan 8.150 nan 0.000 0.447 66 L N -0.619 120.648 121.223 0.073 0.000 2.064 66 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 66 L C 2.767 179.754 176.870 0.195 0.000 1.077 66 L CA 1.519 56.441 54.840 0.136 0.000 0.766 66 L CB -1.242 40.795 42.059 -0.035 0.000 0.890 66 L HN 0.589 nan 8.230 nan 0.000 0.435 67 G N -0.127 108.739 108.800 0.110 0.000 2.433 67 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G C 1.657 176.614 174.900 0.095 0.000 1.186 67 G CA 0.508 45.675 45.100 0.111 0.000 0.779 67 G HN 0.307 nan 8.290 nan 0.000 0.543 68 K N 0.957 121.400 120.400 0.072 0.000 2.280 68 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 68 K C 2.760 179.384 176.600 0.041 0.000 1.047 68 K CA 1.135 57.453 56.287 0.051 0.000 0.942 68 K CB -0.066 32.459 32.500 0.041 0.000 0.739 68 K HN 0.463 nan 8.250 nan 0.000 0.457 69 S N -0.075 115.661 115.700 0.060 0.000 2.547 69 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 69 S C 1.600 176.181 174.600 -0.032 0.000 0.980 69 S CA 0.791 59.007 58.200 0.026 0.000 0.941 69 S CB -0.439 62.799 63.200 0.063 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.693 110.483 108.800 -0.017 0.000 2.200 70 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.268 70 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.268 70 G C 0.855 175.642 174.900 -0.189 0.000 0.986 70 G CA 1.044 46.103 45.100 -0.068 0.000 0.677 70 G HN 0.636 nan 8.290 nan 0.000 0.532 71 K N -1.322 118.902 120.400 -0.293 0.000 2.167 71 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 71 K C 0.587 176.714 176.600 -0.788 0.000 1.052 71 K CA 0.886 56.816 56.287 -0.595 0.000 0.956 71 K CB 0.135 32.136 32.500 -0.832 0.000 0.735 71 K HN 0.548 nan 8.250 nan 0.000 0.451 72 Y N -0.787 119.404 120.300 -0.181 0.000 2.528 72 Y HA 0.211 4.761 4.550 -0.000 0.000 0.335 72 Y C 1.080 176.823 175.900 -0.261 0.000 1.093 72 Y CA -0.886 57.088 58.100 -0.210 0.000 1.134 72 Y CB 0.923 39.346 38.460 -0.060 0.000 1.253 72 Y HN -0.065 nan 8.280 nan 0.000 0.478 73 H N 0.295 119.406 119.070 0.068 0.000 2.547 73 H HA 0.589 5.145 4.556 -0.000 0.000 0.272 73 H C -0.139 175.250 175.328 0.101 0.000 0.971 73 H CA 0.634 56.727 56.048 0.074 0.000 1.245 73 H CB 0.584 30.383 29.762 0.061 0.000 1.440 73 H HN 0.608 nan 8.280 nan 0.000 0.540 74 A N 1.301 124.298 122.820 0.294 0.000 2.555 74 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 74 A C -1.452 176.313 177.584 0.302 0.000 1.060 74 A CA -0.838 51.372 52.037 0.289 0.000 0.710 74 A CB 1.235 20.455 19.000 0.367 0.000 1.282 74 A HN 0.191 nan 8.150 nan 0.000 0.399 75 I N 0.332 120.982 120.570 0.133 0.000 2.465 75 I HA 0.797 4.967 4.170 -0.000 0.000 0.291 75 I C -0.704 175.423 176.117 0.017 0.000 1.014 75 I CA -1.150 60.170 61.300 0.034 0.000 1.093 75 I CB 0.855 38.822 38.000 -0.055 0.000 1.267 75 I HN 0.493 nan 8.210 nan 0.000 0.431 76 V N 6.106 126.020 119.914 -0.001 0.000 2.417 76 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 76 V C -0.286 175.755 176.094 -0.089 0.000 1.024 76 V CA -0.150 62.127 62.300 -0.039 0.000 0.861 76 V CB 1.296 33.100 31.823 -0.031 0.000 0.985 76 V HN 0.994 nan 8.190 nan 0.000 0.436 77 C N 7.616 126.849 119.300 -0.113 0.000 2.303 77 C HA 0.759 5.219 4.460 -0.000 0.000 0.326 77 C C -0.368 174.495 174.990 -0.212 0.000 1.285 77 C CA -1.067 57.859 59.018 -0.153 0.000 1.675 77 C CB 0.098 27.755 27.740 -0.138 0.000 2.289 77 C HN 0.695 nan 8.230 nan 0.000 0.512 78 L N 2.947 124.049 121.223 -0.201 0.000 2.342 78 L HA 0.988 5.328 4.340 -0.000 0.000 0.271 78 L C 0.560 177.328 176.870 -0.170 0.000 1.008 78 L CA 0.508 55.227 54.840 -0.201 0.000 0.818 78 L CB 1.634 43.587 42.059 -0.176 0.000 1.296 78 L HN 1.070 nan 8.230 nan 0.000 0.427 79 G N 0.852 109.556 108.800 -0.160 0.000 2.451 79 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 79 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 79 G C -2.289 172.570 174.900 -0.068 0.000 1.427 79 G CA 0.016 45.064 45.100 -0.085 0.000 0.792 79 G HN 0.777 nan 8.290 nan 0.000 0.498 80 A N -0.848 121.978 122.820 0.009 0.000 2.456 80 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 80 A C -1.273 176.351 177.584 0.067 0.000 1.042 80 A CA -0.186 51.876 52.037 0.043 0.000 0.738 80 A CB 1.798 20.854 19.000 0.093 0.000 1.266 80 A HN 2.156 nan 8.150 nan 0.000 0.407 81 V N 5.021 124.965 119.914 0.051 0.000 2.357 81 V HA 0.624 4.744 4.120 -0.000 0.000 0.281 81 V C -0.314 175.921 176.094 0.234 0.000 1.015 81 V CA -0.380 61.953 62.300 0.055 0.000 0.827 81 V CB 1.168 32.948 31.823 -0.070 0.000 1.018 81 V HN 1.447 nan 8.190 nan 0.000 0.432 82 V N 3.789 123.847 119.914 0.239 0.000 2.583 82 V HA 0.509 4.629 4.120 -0.000 0.000 0.287 82 V C 0.518 176.741 176.094 0.215 0.000 1.051 82 V CA -0.727 61.709 62.300 0.227 0.000 1.010 82 V CB 1.106 33.017 31.823 0.147 0.000 0.988 82 V HN 0.970 nan 8.190 nan 0.000 0.478 83 K N 3.812 124.175 120.400 -0.061 0.000 2.021 83 K HA 0.251 4.571 4.320 -0.000 0.000 0.238 83 K C 1.291 177.778 176.600 -0.187 0.000 1.149 83 K CA 0.633 56.584 56.287 -0.561 0.000 1.105 83 K CB -0.226 31.636 32.500 -1.063 0.000 1.246 83 K HN 1.022 nan 8.250 nan 0.000 0.307 84 G N 3.255 112.043 108.800 -0.020 0.000 2.454 84 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 84 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 84 G C 0.502 175.393 174.900 -0.014 0.000 1.217 84 G CA 0.918 46.024 45.100 0.011 0.000 0.799 84 G HN 0.634 nan 8.290 nan 0.000 0.538 85 D N -1.354 119.051 120.400 0.007 0.000 2.736 85 D HA 0.079 4.719 4.640 -0.000 0.000 0.146 85 D C 1.129 177.445 176.300 0.027 0.000 1.409 85 D CA 0.669 54.674 54.000 0.008 0.000 1.559 85 D CB -0.468 40.345 40.800 0.022 0.000 1.683 85 D HN 0.345 nan 8.370 nan 0.000 0.196 86 T N -0.060 114.538 114.554 0.074 0.000 2.698 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 86 T C 1.467 176.260 174.700 0.155 0.000 1.007 86 T CA 0.342 62.505 62.100 0.104 0.000 0.980 86 T CB 0.948 69.891 68.868 0.125 0.000 1.036 86 T HN 0.153 nan 8.240 nan 0.000 0.526 87 S N -0.798 114.983 115.700 0.135 0.000 2.500 87 S HA -0.220 4.250 4.470 -0.000 0.000 0.239 87 S C 1.798 176.498 174.600 0.167 0.000 0.989 87 S CA 0.910 59.197 58.200 0.146 0.000 0.951 87 S CB -1.104 62.146 63.200 0.082 0.000 0.759 87 S HN 0.812 nan 8.310 nan 0.000 0.523 88 H N 0.585 119.716 119.070 0.101 0.000 2.357 88 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 88 H C 1.728 177.114 175.328 0.097 0.000 1.108 88 H CA 2.210 58.305 56.048 0.078 0.000 1.273 88 H CB -0.743 29.058 29.762 0.064 0.000 1.367 88 H HN 0.700 nan 8.280 nan 0.000 0.498 89 Y N 2.145 122.538 120.300 0.154 0.000 2.014 89 Y HA -0.322 4.228 4.550 -0.000 0.000 0.272 89 Y C 2.352 178.286 175.900 0.055 0.000 1.164 89 Y CA 2.352 60.503 58.100 0.085 0.000 1.114 89 Y CB -0.682 37.815 38.460 0.061 0.000 0.961 89 Y HN 0.214 nan 8.280 nan 0.000 0.489 90 D N 0.506 120.950 120.400 0.074 0.000 2.137 90 D HA -0.336 4.304 4.640 -0.000 0.000 0.189 90 D C 2.338 178.583 176.300 -0.093 0.000 0.998 90 D CA 1.903 55.867 54.000 -0.059 0.000 0.839 90 D CB -1.022 39.816 40.800 0.063 0.000 0.962 90 D HN 0.532 nan 8.370 nan 0.000 0.446 91 A N 1.174 123.962 122.820 -0.052 0.000 1.882 91 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 91 A C 2.689 180.260 177.584 -0.022 0.000 1.253 91 A CA 2.881 54.879 52.037 -0.065 0.000 0.664 91 A CB -1.187 17.706 19.000 -0.179 0.000 0.838 91 A HN 0.178 nan 8.150 nan 0.000 0.460 92 V N -0.539 119.369 119.914 -0.010 0.000 2.220 92 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 92 V C 2.560 178.620 176.094 -0.056 0.000 1.049 92 V CA 2.154 64.483 62.300 0.049 0.000 1.003 92 V CB -1.170 30.671 31.823 0.029 0.000 0.634 92 V HN 0.409 nan 8.190 nan 0.000 0.444 93 V N 0.935 120.744 119.914 -0.176 0.000 2.277 93 V HA -0.362 3.758 4.120 -0.000 0.000 0.253 93 V C 2.340 178.373 176.094 -0.102 0.000 1.067 93 V CA 2.530 64.710 62.300 -0.199 0.000 1.047 93 V CB -0.999 30.564 31.823 -0.434 0.000 0.649 93 V HN 0.607 nan 8.190 nan 0.000 0.447 94 N N 0.179 118.813 118.700 -0.110 0.000 2.028 94 N HA -0.130 4.610 4.740 -0.000 0.000 0.194 94 N C 2.097 177.549 175.510 -0.097 0.000 1.050 94 N CA 1.886 54.882 53.050 -0.090 0.000 0.848 94 N CB -0.713 37.729 38.487 -0.074 0.000 1.038 94 N HN 0.445 nan 8.380 nan 0.000 0.423 95 S N 1.438 117.063 115.700 -0.125 0.000 2.372 95 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 95 S C 2.140 176.592 174.600 -0.246 0.000 1.044 95 S CA 1.482 59.523 58.200 -0.266 0.000 1.050 95 S CB -0.574 62.320 63.200 -0.509 0.000 0.901 95 S HN 0.546 nan 8.310 nan 0.000 0.447 96 A N 1.313 124.043 122.820 -0.150 0.000 1.842 96 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 96 A C 2.332 179.977 177.584 0.103 0.000 1.206 96 A CA 2.393 54.402 52.037 -0.046 0.000 0.630 96 A CB -1.570 17.430 19.000 -0.000 0.000 0.839 96 A HN 0.493 nan 8.150 nan 0.000 0.447 97 S N -0.760 115.065 115.700 0.209 0.000 2.369 97 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 97 S C 2.375 176.966 174.600 -0.016 0.000 1.043 97 S CA 2.523 60.803 58.200 0.134 0.000 1.074 97 S CB -0.763 62.327 63.200 -0.184 0.000 0.962 97 S HN 0.780 nan 8.310 nan 0.000 0.433 98 S N 0.348 116.007 115.700 -0.069 0.000 2.372 98 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 98 S C 2.028 176.593 174.600 -0.059 0.000 1.044 98 S CA 2.098 60.252 58.200 -0.078 0.000 1.050 98 S CB -1.468 61.677 63.200 -0.091 0.000 0.901 98 S HN 0.763 nan 8.310 nan 0.000 0.447 99 G N 0.965 109.718 108.800 -0.078 0.000 2.514 99 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 99 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 99 G C 1.539 176.428 174.900 -0.018 0.000 1.198 99 G CA 1.337 46.392 45.100 -0.074 0.000 0.780 99 G HN 0.502 nan 8.290 nan 0.000 0.565 100 V N 0.662 120.594 119.914 0.030 0.000 2.324 100 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 100 V C 2.711 178.833 176.094 0.047 0.000 1.060 100 V CA 1.770 64.112 62.300 0.069 0.000 1.042 100 V CB -0.574 31.371 31.823 0.203 0.000 0.650 100 V HN 0.334 nan 8.190 nan 0.000 0.450 101 L N 0.218 121.453 121.223 0.020 0.000 1.948 101 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 101 L C 2.641 179.511 176.870 0.001 0.000 1.074 101 L CA 2.421 57.257 54.840 -0.008 0.000 0.753 101 L CB -1.027 41.004 42.059 -0.047 0.000 0.888 101 L HN 0.303 nan 8.230 nan 0.000 0.432 102 S N -0.012 115.683 115.700 -0.010 0.000 2.381 102 S HA -0.346 4.123 4.470 -0.000 0.000 0.230 102 S C 2.043 176.649 174.600 0.010 0.000 1.052 102 S CA 1.615 59.812 58.200 -0.004 0.000 1.068 102 S CB -1.003 62.188 63.200 -0.016 0.000 0.918 102 S HN 0.704 nan 8.310 nan 0.000 0.448 103 A N 1.630 124.456 122.820 0.011 0.000 1.849 103 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 103 A C 2.442 180.047 177.584 0.035 0.000 1.202 103 A CA 2.120 54.169 52.037 0.021 0.000 0.629 103 A CB -1.737 17.273 19.000 0.016 0.000 0.834 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 G N -0.340 108.482 108.800 0.037 0.000 2.513 104 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G C 1.430 176.371 174.900 0.068 0.000 1.160 104 G CA 1.296 46.427 45.100 0.052 0.000 0.767 104 G HN 0.338 nan 8.290 nan 0.000 0.571 105 L N 1.014 122.268 121.223 0.052 0.000 1.976 105 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 105 L C 2.690 179.592 176.870 0.055 0.000 1.071 105 L CA 1.675 56.547 54.840 0.055 0.000 0.746 105 L CB -1.528 40.551 42.059 0.033 0.000 0.890 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 N N 0.212 118.937 118.700 0.041 0.000 2.104 106 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 106 N C 1.993 177.532 175.510 0.049 0.000 1.024 106 N CA 1.679 54.751 53.050 0.038 0.000 0.853 106 N CB -0.406 38.097 38.487 0.028 0.000 1.008 106 N HN 0.435 nan 8.380 nan 0.000 0.424 107 S N -0.975 114.760 115.700 0.058 0.000 2.461 107 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 107 S C 1.608 176.265 174.600 0.095 0.000 1.005 107 S CA 0.783 59.025 58.200 0.070 0.000 0.942 107 S CB -0.286 62.957 63.200 0.072 0.000 0.776 107 S HN 0.464 nan 8.310 nan 0.000 0.514 108 G N 0.353 109.222 108.800 0.115 0.000 2.155 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 108 G C -0.013 175.041 174.900 0.257 0.000 0.983 108 G CA 0.276 45.479 45.100 0.171 0.000 0.676 108 G HN 0.862 nan 8.290 nan 0.000 0.528 109 V N 0.457 120.480 119.914 0.182 0.000 2.495 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 109 V C -2.009 174.131 176.094 0.078 0.000 1.031 109 V CA -2.092 60.304 62.300 0.160 0.000 0.871 109 V CB 2.133 34.032 31.823 0.128 0.000 0.988 109 V HN 0.035 nan 8.190 nan 0.000 0.432 110 P HA 0.120 nan 4.420 nan 0.000 0.262 110 P C -0.780 176.511 177.300 -0.016 0.000 1.199 110 P CA 0.088 63.128 63.100 -0.099 0.000 0.763 110 P CB 0.072 31.603 31.700 -0.282 0.000 0.790 111 C N 4.778 124.078 119.300 -0.000 0.000 2.293 111 C HA 0.304 4.764 4.460 -0.000 0.000 0.323 111 C C 0.299 175.299 174.990 0.017 0.000 1.240 111 C CA -0.719 58.307 59.018 0.013 0.000 1.497 111 C CB 0.478 28.233 27.740 0.024 0.000 2.171 111 C HN 0.322 nan 8.230 nan 0.000 0.465 112 V N 3.603 123.517 119.914 0.000 0.000 2.488 112 V HA 0.100 4.220 4.120 -0.000 0.000 0.277 112 V C 0.077 176.189 176.094 0.030 0.000 1.046 112 V CA -0.043 62.258 62.300 0.003 0.000 0.986 112 V CB 0.514 32.308 31.823 -0.048 0.000 0.989 112 V HN 0.772 nan 8.190 nan 0.000 0.475 113 F N 4.777 124.685 119.950 -0.071 0.000 2.567 113 F HA 0.534 5.061 4.527 -0.000 0.000 0.352 113 F C 1.082 176.840 175.800 -0.069 0.000 1.229 113 F CA -0.524 57.436 58.000 -0.067 0.000 1.228 113 F CB 0.111 39.073 39.000 -0.063 0.000 1.568 113 F HN 0.520 nan 8.300 nan 0.000 0.634 114 G N 5.343 113.968 108.800 -0.292 0.000 4.198 114 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 114 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 114 G C -1.184 173.494 174.900 -0.371 0.000 1.262 114 G CA -0.201 44.753 45.100 -0.244 0.000 1.473 114 G HN 0.506 nan 8.290 nan 0.000 0.624 115 V N 1.489 121.013 119.914 -0.649 0.000 2.487 115 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 115 V C -0.325 175.625 176.094 -0.241 0.000 1.028 115 V CA -1.105 60.880 62.300 -0.525 0.000 0.860 115 V CB 1.465 32.843 31.823 -0.743 0.000 0.991 115 V HN 0.237 nan 8.190 nan 0.000 0.427 116 L N 5.893 127.061 121.223 -0.092 0.000 2.380 116 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 116 L C 0.779 177.688 176.870 0.064 0.000 1.138 116 L CA 0.231 55.082 54.840 0.018 0.000 0.832 116 L CB 1.517 43.597 42.059 0.035 0.000 1.124 116 L HN 0.923 nan 8.230 nan 0.000 0.454 117 T N -1.897 112.731 114.554 0.123 0.000 3.697 117 T HA 0.284 4.634 4.350 -0.000 0.000 0.260 117 T C -0.023 174.827 174.700 0.251 0.000 0.998 117 T CA -0.614 61.593 62.100 0.179 0.000 1.128 117 T CB -0.333 68.615 68.868 0.135 0.000 1.082 117 T HN 0.432 nan 8.240 nan 0.000 0.541 118 C N 1.346 120.759 119.300 0.187 0.000 2.470 118 C HA 0.403 4.863 4.460 -0.000 0.000 0.350 118 C C 1.732 176.793 174.990 0.119 0.000 1.341 118 C CA -0.421 58.679 59.018 0.136 0.000 2.440 118 C CB 0.890 28.683 27.740 0.088 0.000 2.295 118 C HN 0.636 nan 8.230 nan 0.000 0.645 119 D N 0.833 121.248 120.400 0.024 0.000 2.121 119 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 119 D C 0.310 176.586 176.300 -0.040 0.000 0.981 119 D CA 1.246 55.199 54.000 -0.078 0.000 0.875 119 D CB -0.419 40.326 40.800 -0.091 0.000 1.016 119 D HN 0.770 nan 8.370 nan 0.000 0.452 120 N N -0.059 118.632 118.700 -0.016 0.000 2.508 120 N HA 0.088 4.828 4.740 -0.000 0.000 0.285 120 N C 0.715 176.237 175.510 0.021 0.000 1.144 120 N CA -0.427 52.621 53.050 -0.004 0.000 0.978 120 N CB 1.256 39.736 38.487 -0.012 0.000 1.180 120 N HN -0.188 nan 8.380 nan 0.000 0.484 121 M N 0.547 120.159 119.600 0.019 0.000 2.089 121 M HA -0.253 4.227 4.480 -0.000 0.000 0.257 121 M C 1.426 177.745 176.300 0.032 0.000 1.071 121 M CA 1.783 57.100 55.300 0.029 0.000 1.096 121 M CB -1.003 31.591 32.600 -0.009 0.000 1.330 121 M HN 0.855 nan 8.290 nan 0.000 0.403 122 D N -0.861 119.547 120.400 0.014 0.000 2.133 122 D HA -0.253 4.387 4.640 -0.000 0.000 0.192 122 D C 1.777 178.097 176.300 0.033 0.000 1.001 122 D CA 2.059 56.071 54.000 0.020 0.000 0.844 122 D CB -0.153 40.651 40.800 0.007 0.000 0.944 122 D HN 0.660 nan 8.370 nan 0.000 0.447 123 Q N 0.334 120.152 119.800 0.030 0.000 2.112 123 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 123 Q C 2.377 178.405 176.000 0.045 0.000 0.987 123 Q CA 1.712 57.535 55.803 0.034 0.000 0.858 123 Q CB -0.229 28.529 28.738 0.033 0.000 0.905 123 Q HN 0.330 nan 8.270 nan 0.000 0.420 124 A N 1.422 124.277 122.820 0.058 0.000 1.851 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 124 A C 2.043 179.671 177.584 0.074 0.000 1.195 124 A CA 1.556 53.636 52.037 0.071 0.000 0.622 124 A CB -0.762 18.292 19.000 0.091 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.982 121.606 120.570 0.090 0.000 2.229 125 I HA -0.304 3.866 4.170 -0.000 0.000 0.250 125 I C 1.926 178.085 176.117 0.068 0.000 1.096 125 I CA 1.614 62.978 61.300 0.107 0.000 1.358 125 I CB -1.783 36.286 38.000 0.114 0.000 1.047 125 I HN 0.403 nan 8.210 nan 0.000 0.422 126 N N 0.646 119.376 118.700 0.050 0.000 2.270 126 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 126 N C 1.803 177.327 175.510 0.024 0.000 1.016 126 N CA 0.731 53.801 53.050 0.033 0.000 0.870 126 N CB -0.041 38.462 38.487 0.027 0.000 0.979 126 N HN 0.346 nan 8.380 nan 0.000 0.431 127 R N 0.919 121.435 120.500 0.027 0.000 2.193 127 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 127 R C 0.687 176.990 176.300 0.005 0.000 1.055 127 R CA 0.046 56.154 56.100 0.015 0.000 0.995 127 R CB -0.355 29.957 30.300 0.020 0.000 0.893 127 R HN 0.052 nan 8.270 nan 0.000 0.459 128 A N 0.385 123.215 122.820 0.017 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.717 178.301 177.584 -0.001 0.000 1.452 128 A CA 0.267 52.308 52.037 0.006 0.000 1.120 128 A CB -0.538 18.476 19.000 0.024 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.072 107.724 108.800 -0.007 0.000 2.130 129 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 129 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 129 G C 0.627 175.530 174.900 0.004 0.000 0.999 129 G CA 0.195 45.291 45.100 -0.008 0.000 0.686 129 G HN 1.372 nan 8.290 nan 0.000 0.515 130 G N -0.225 108.581 108.800 0.011 0.000 2.736 130 G HA2 0.614 4.574 3.960 -0.000 0.000 0.229 130 G HA3 0.614 4.574 3.960 -0.000 0.000 0.229 130 G C 1.012 175.918 174.900 0.009 0.000 1.380 130 G CA 0.147 45.257 45.100 0.016 0.000 1.040 130 G HN 0.777 nan 8.290 nan 0.000 0.568 131 K N -1.029 119.378 120.400 0.011 0.000 2.574 131 K HA 0.263 4.583 4.320 -0.000 0.000 0.193 131 K C 1.364 177.967 176.600 0.005 0.000 1.035 131 K CA 1.114 57.405 56.287 0.007 0.000 0.982 131 K CB 0.169 32.673 32.500 0.008 0.000 0.795 131 K HN 0.261 nan 8.250 nan 0.000 0.491 132 A N 1.178 124.002 122.820 0.006 0.000 2.387 132 A HA 0.467 4.787 4.320 -0.000 0.000 0.234 132 A C 0.927 178.508 177.584 -0.004 0.000 1.253 132 A CA 0.175 52.214 52.037 0.003 0.000 0.894 132 A CB -0.227 18.778 19.000 0.009 0.000 0.963 132 A HN 0.551 nan 8.150 nan 0.000 0.508 133 G N 0.056 108.852 108.800 -0.007 0.000 2.568 133 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.222 133 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.222 133 G C -0.506 174.382 174.900 -0.021 0.000 1.321 133 G CA -0.053 45.037 45.100 -0.016 0.000 0.893 133 G HN 0.947 nan 8.290 nan 0.000 0.569 134 N N 0.129 118.807 118.700 -0.037 0.000 2.549 134 N HA 0.272 5.012 4.740 -0.000 0.000 0.281 134 N C 0.849 176.319 175.510 -0.067 0.000 1.084 134 N CA -0.197 52.825 53.050 -0.047 0.000 0.862 134 N CB 1.613 40.067 38.487 -0.054 0.000 1.333 134 N HN 0.733 nan 8.380 nan 0.000 0.523 135 K N 2.155 122.520 120.400 -0.057 0.000 2.063 135 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 135 K C 1.637 178.171 176.600 -0.110 0.000 1.048 135 K CA 1.870 58.114 56.287 -0.071 0.000 0.928 135 K CB -0.233 32.236 32.500 -0.053 0.000 0.713 135 K HN 0.655 nan 8.250 nan 0.000 0.442 136 G N 0.662 109.395 108.800 -0.112 0.000 2.586 136 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 136 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 136 G C 1.547 176.326 174.900 -0.203 0.000 1.216 136 G CA 1.441 46.453 45.100 -0.147 0.000 0.786 136 G HN 0.469 nan 8.290 nan 0.000 0.583 137 A N 0.870 123.577 122.820 -0.188 0.000 1.873 137 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 137 A C 2.187 179.603 177.584 -0.280 0.000 1.193 137 A CA 2.253 54.146 52.037 -0.240 0.000 0.629 137 A CB -0.655 18.246 19.000 -0.165 0.000 0.826 137 A HN 0.515 nan 8.150 nan 0.000 0.447 138 E N -0.023 120.055 120.200 -0.204 0.000 2.070 138 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 138 E C 2.340 178.801 176.600 -0.231 0.000 1.004 138 E CA 1.614 57.897 56.400 -0.195 0.000 0.805 138 E CB -0.265 29.358 29.700 -0.128 0.000 0.744 138 E HN 0.609 nan 8.360 nan 0.000 0.451 139 S N 0.780 116.350 115.700 -0.216 0.000 2.359 139 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 139 S C 2.129 176.542 174.600 -0.312 0.000 1.035 139 S CA 1.073 59.145 58.200 -0.213 0.000 1.018 139 S CB -0.379 62.713 63.200 -0.180 0.000 0.876 139 S HN 0.434 nan 8.310 nan 0.000 0.448 140 A N 2.356 124.892 122.820 -0.473 0.000 1.851 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 140 A C 2.111 179.270 177.584 -0.709 0.000 1.195 140 A CA 1.410 52.939 52.037 -0.846 0.000 0.622 140 A CB -1.020 17.186 19.000 -1.324 0.000 0.831 140 A HN 0.409 nan 8.150 nan 0.000 0.444 141 L N 0.041 120.899 121.223 -0.610 0.000 2.021 141 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 141 L C 2.444 179.088 176.870 -0.377 0.000 1.074 141 L CA 2.946 57.458 54.840 -0.546 0.000 0.760 141 L CB -1.721 40.048 42.059 -0.484 0.000 0.889 141 L HN 0.452 nan 8.230 nan 0.000 0.433 142 T N 0.383 114.758 114.554 -0.298 0.000 2.708 142 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 142 T C 1.953 176.534 174.700 -0.198 0.000 1.037 142 T CA 1.520 63.493 62.100 -0.213 0.000 1.146 142 T CB -0.327 68.442 68.868 -0.164 0.000 0.865 142 T HN 0.574 nan 8.240 nan 0.000 0.435 143 A N 1.342 124.032 122.820 -0.216 0.000 1.884 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 143 A C 2.241 179.766 177.584 -0.098 0.000 1.197 143 A CA 1.695 53.649 52.037 -0.138 0.000 0.637 143 A CB -0.967 17.934 19.000 -0.165 0.000 0.827 143 A HN 0.541 nan 8.150 nan 0.000 0.450 144 I N -0.928 119.500 120.570 -0.235 0.000 2.052 144 I HA -0.339 3.831 4.170 -0.000 0.000 0.235 144 I C 2.636 178.675 176.117 -0.130 0.000 1.046 144 I CA 2.140 63.369 61.300 -0.119 0.000 1.308 144 I CB -0.615 37.288 38.000 -0.163 0.000 1.031 144 I HN 0.579 nan 8.210 nan 0.000 0.395 145 E N 0.571 120.680 120.200 -0.151 0.000 2.086 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 145 E C 2.338 178.855 176.600 -0.137 0.000 1.012 145 E CA 1.710 58.029 56.400 -0.134 0.000 0.812 145 E CB 0.049 29.665 29.700 -0.140 0.000 0.743 145 E HN 0.280 nan 8.360 nan 0.000 0.453 146 M N 0.295 119.798 119.600 -0.162 0.000 2.086 146 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 146 M C 2.445 178.587 176.300 -0.264 0.000 1.067 146 M CA 1.601 56.757 55.300 -0.240 0.000 1.116 146 M CB -1.373 31.047 32.600 -0.300 0.000 1.348 146 M HN 0.266 nan 8.290 nan 0.000 0.407 147 A N -0.116 122.591 122.820 -0.188 0.000 1.849 147 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 147 A C 2.483 179.990 177.584 -0.127 0.000 1.202 147 A CA 2.879 54.819 52.037 -0.162 0.000 0.629 147 A CB -1.379 17.457 19.000 -0.273 0.000 0.834 147 A HN 0.514 nan 8.150 nan 0.000 0.447 148 S N -0.681 114.824 115.700 -0.324 0.000 2.372 148 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 148 S C 1.979 176.697 174.600 0.198 0.000 1.044 148 S CA 1.926 60.094 58.200 -0.052 0.000 1.050 148 S CB -0.642 62.546 63.200 -0.020 0.000 0.901 148 S HN 0.627 nan 8.310 nan 0.000 0.447 149 L N 0.635 121.937 121.223 0.132 0.000 2.013 149 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 149 L C 2.059 179.365 176.870 0.727 0.000 1.073 149 L CA 2.111 57.114 54.840 0.272 0.000 0.753 149 L CB -0.958 41.227 42.059 0.210 0.000 0.890 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 F N 0.013 120.173 119.950 0.350 0.000 2.202 150 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 150 F C 1.315 177.224 175.800 0.181 0.000 1.082 150 F CA 0.778 58.989 58.000 0.352 0.000 1.313 150 F CB -0.699 38.453 39.000 0.253 0.000 1.024 150 F HN 0.210 nan 8.300 nan 0.000 0.495 151 E N -0.749 119.710 120.200 0.432 0.000 2.731 151 E HA 0.172 4.522 4.350 -0.000 0.000 0.220 151 E C 0.724 177.550 176.600 0.376 0.000 1.087 151 E CA 0.030 56.619 56.400 0.315 0.000 1.020 151 E CB -0.220 29.689 29.700 0.350 0.000 1.339 151 E HN 0.321 nan 8.360 nan 0.000 0.444 152 H N -0.253 118.922 119.070 0.175 0.000 1.800 152 H HA -0.111 4.445 4.556 -0.000 0.000 0.116 152 H C 0.655 176.080 175.328 0.161 0.000 0.918 152 H CA 1.143 57.315 56.048 0.205 0.000 0.417 152 H CB 0.026 29.973 29.762 0.307 0.000 0.317 152 H HN 0.426 nan 8.280 nan 0.000 0.211 153 H N 1.851 121.085 119.070 0.272 0.000 2.379 153 H HA 0.300 4.856 4.556 -0.000 0.000 0.308 153 H C 2.266 177.602 175.328 0.013 0.000 1.047 153 H CA 1.780 57.887 56.048 0.099 0.000 1.371 153 H CB -0.114 29.809 29.762 0.269 0.000 1.449 153 H HN 0.136 nan 8.280 nan 0.000 0.564 154 L N 0.131 120.669 121.223 -1.142 0.000 3.426 154 L HA -0.416 3.924 4.340 -0.000 0.000 0.065 154 L C -0.163 176.180 176.870 -0.878 0.000 4.441 154 L CA 3.130 57.425 54.840 -0.908 0.000 0.474 154 L CB -1.574 40.290 42.059 -0.325 0.000 3.550 154 L HN 0.768 nan 8.230 nan 0.000 0.698 155 K N 0.000 120.159 120.400 -0.401 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543