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 2hrv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSDMYVHVG NLIYRNLHLF NSEMHESILV SYSSDLIIYR TNTVGDDYIP DATA SEQUENCE SCDCTQATYY CKHKNRYFPI TVTSHDWYEI QESEYYPKHI QYNLLIGEGP DATA SEQUENCE CEPGDCGGKL LCKHGVIGIV TAGGDNHVAF IDLRHFHCA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.829 174.900 -0.118 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 P HA -0.002 nan 4.420 nan 0.000 0.218 2 P C 1.647 178.809 177.300 -0.230 0.000 1.148 2 P CA 1.559 64.617 63.100 -0.070 0.000 0.822 2 P CB 0.317 31.956 31.700 -0.103 0.000 0.784 3 S N -1.571 113.891 115.700 -0.397 0.000 2.575 3 S HA 0.038 4.509 4.470 0.002 0.000 0.215 3 S C 0.429 174.794 174.600 -0.391 0.000 0.966 3 S CA 0.054 57.815 58.200 -0.732 0.000 0.911 3 S CB -0.492 62.430 63.200 -0.463 0.000 0.780 3 S HN 0.186 nan 8.310 nan 0.000 0.514 4 D N 2.510 122.729 120.400 -0.301 0.000 2.383 4 D HA 0.072 4.713 4.640 0.002 0.000 0.252 4 D C 0.352 176.438 176.300 -0.356 0.000 1.166 4 D CA 0.290 54.069 54.000 -0.367 0.000 0.879 4 D CB 0.559 40.995 40.800 -0.606 0.000 1.164 4 D HN 0.111 nan 8.370 nan 0.000 0.462 5 M N 3.377 122.894 119.600 -0.138 0.000 3.376 5 M HA 0.114 4.595 4.480 0.002 0.000 0.218 5 M C -0.835 175.564 176.300 0.166 0.000 1.295 5 M CA -0.124 55.219 55.300 0.072 0.000 1.386 5 M CB -1.616 31.094 32.600 0.183 0.000 1.205 5 M HN 0.351 nan 8.290 nan 0.000 0.496 6 Y N -3.364 116.993 120.300 0.095 0.000 2.814 6 Y HA 0.630 5.181 4.550 0.002 0.000 0.348 6 Y C -1.529 174.432 175.900 0.102 0.000 1.245 6 Y CA -1.789 56.364 58.100 0.088 0.000 1.086 6 Y CB 0.481 38.975 38.460 0.056 0.000 1.373 6 Y HN -0.215 nan 8.280 nan 0.000 0.451 7 V N 1.590 121.716 119.914 0.353 0.000 2.495 7 V HA 0.410 4.531 4.120 0.002 0.000 0.298 7 V C -1.031 175.344 176.094 0.470 0.000 1.031 7 V CA -0.524 61.931 62.300 0.258 0.000 0.871 7 V CB 1.434 33.302 31.823 0.076 0.000 0.988 7 V HN 0.940 nan 8.190 nan 0.000 0.432 8 H N 3.442 122.672 119.070 0.266 0.000 2.887 8 H HA 0.651 5.208 4.556 0.002 0.000 0.300 8 H C -1.590 173.850 175.328 0.187 0.000 1.038 8 H CA -0.551 55.653 56.048 0.259 0.000 1.352 8 H CB 1.584 31.528 29.762 0.304 0.000 1.473 8 H HN 0.483 nan 8.280 nan 0.000 0.503 9 V N 5.831 125.987 119.914 0.403 0.000 2.357 9 V HA 0.354 4.475 4.120 0.002 0.000 0.284 9 V C 1.100 177.333 176.094 0.232 0.000 1.018 9 V CA 0.340 62.789 62.300 0.249 0.000 0.841 9 V CB 0.703 32.689 31.823 0.271 0.000 0.991 9 V HN 1.170 nan 8.190 nan 0.000 0.437 10 G N 5.868 114.732 108.800 0.105 0.000 2.622 10 G HA2 -0.355 3.606 3.960 0.002 0.000 0.307 10 G HA3 -0.355 3.606 3.960 0.002 0.000 0.307 10 G C 0.451 175.440 174.900 0.150 0.000 1.226 10 G CA 0.968 46.124 45.100 0.094 0.000 0.997 10 G HN 0.758 nan 8.290 nan 0.000 0.551 11 N N 0.683 119.480 118.700 0.160 0.000 2.295 11 N HA 0.454 5.195 4.740 0.002 0.000 0.221 11 N C -0.079 175.502 175.510 0.119 0.000 1.129 11 N CA 0.086 53.243 53.050 0.178 0.000 0.836 11 N CB 0.244 38.797 38.487 0.111 0.000 1.040 11 N HN 0.430 nan 8.380 nan 0.000 0.494 12 L N 0.858 122.167 121.223 0.144 0.000 2.322 12 L HA 0.514 4.855 4.340 0.002 0.000 0.281 12 L C -0.643 176.192 176.870 -0.057 0.000 1.014 12 L CA -0.776 54.044 54.840 -0.033 0.000 0.815 12 L CB 1.710 43.736 42.059 -0.054 0.000 1.247 12 L HN -0.059 nan 8.230 nan 0.000 0.421 13 I N 2.870 123.181 120.570 -0.432 0.000 2.378 13 I HA 0.304 4.475 4.170 0.002 0.000 0.291 13 I C -0.763 175.065 176.117 -0.482 0.000 0.992 13 I CA -0.562 60.450 61.300 -0.481 0.000 1.154 13 I CB 1.471 38.849 38.000 -1.036 0.000 1.315 13 I HN 0.388 nan 8.210 nan 0.000 0.448 14 Y N 6.065 126.289 120.300 -0.127 0.000 2.331 14 Y HA 0.601 5.152 4.550 0.002 0.000 0.338 14 Y C 0.487 176.394 175.900 0.011 0.000 0.976 14 Y CA -0.588 57.478 58.100 -0.056 0.000 1.137 14 Y CB 1.271 39.735 38.460 0.006 0.000 1.172 14 Y HN 0.441 nan 8.280 nan 0.000 0.478 15 R N 1.119 121.694 120.500 0.126 0.000 2.831 15 R HA 0.399 4.740 4.340 0.002 0.000 0.266 15 R C -1.317 175.017 176.300 0.056 0.000 1.051 15 R CA -1.501 54.680 56.100 0.134 0.000 0.943 15 R CB 1.226 31.636 30.300 0.183 0.000 1.228 15 R HN 0.517 nan 8.270 nan 0.000 0.467 16 N N 1.021 119.711 118.700 -0.017 0.000 2.475 16 N HA 0.015 4.756 4.740 0.002 0.000 0.267 16 N C 0.826 176.238 175.510 -0.164 0.000 1.169 16 N CA -0.235 52.733 53.050 -0.136 0.000 0.947 16 N CB 0.733 38.971 38.487 -0.414 0.000 1.061 16 N HN 0.453 nan 8.380 nan 0.000 0.466 17 L N 3.692 124.866 121.223 -0.083 0.000 2.042 17 L HA -0.223 4.118 4.340 0.002 0.000 0.210 17 L C 2.231 179.073 176.870 -0.047 0.000 1.076 17 L CA 1.779 56.570 54.840 -0.081 0.000 0.749 17 L CB -0.729 41.284 42.059 -0.077 0.000 0.893 17 L HN 0.801 nan 8.230 nan 0.000 0.432 18 H N -0.938 118.082 119.070 -0.085 0.000 2.543 18 H HA -0.091 4.466 4.556 0.002 0.000 0.286 18 H C 1.428 176.658 175.328 -0.163 0.000 1.037 18 H CA 1.338 57.262 56.048 -0.207 0.000 1.250 18 H CB -0.386 28.931 29.762 -0.741 0.000 1.373 18 H HN 0.489 nan 8.280 nan 0.000 0.580 19 L N -0.936 120.022 121.223 -0.443 0.000 2.766 19 L HA 0.146 4.487 4.340 0.002 0.000 0.242 19 L C 1.035 177.877 176.870 -0.047 0.000 1.136 19 L CA -0.271 54.414 54.840 -0.258 0.000 0.933 19 L CB 0.117 41.961 42.059 -0.358 0.000 1.241 19 L HN 0.092 nan 8.230 nan 0.000 0.522 20 F N 1.803 121.655 119.950 -0.163 0.000 2.123 20 F HA 0.144 4.672 4.527 0.002 0.000 0.207 20 F C 1.388 177.126 175.800 -0.105 0.000 1.198 20 F CA 0.471 58.396 58.000 -0.125 0.000 1.265 20 F CB -0.664 38.273 39.000 -0.103 0.000 1.722 20 F HN 0.239 nan 8.300 nan 0.000 0.351 21 N N -0.239 118.727 118.700 0.444 0.000 2.656 21 N HA -0.311 4.431 4.740 0.002 0.000 0.244 21 N C 0.763 176.400 175.510 0.212 0.000 1.151 21 N CA 1.779 54.916 53.050 0.145 0.000 0.865 21 N CB -2.028 36.502 38.487 0.072 0.000 1.177 21 N HN 0.263 nan 8.380 nan 0.000 0.586 22 S N -0.267 115.616 115.700 0.306 0.000 2.336 22 S HA -0.002 4.469 4.470 0.002 0.000 0.216 22 S C 0.946 175.639 174.600 0.156 0.000 1.032 22 S CA 1.177 59.455 58.200 0.129 0.000 0.973 22 S CB -0.105 63.097 63.200 0.004 0.000 0.888 22 S HN 0.504 nan 8.310 nan 0.000 0.455 23 E N 1.135 121.482 120.200 0.244 0.000 2.403 23 E HA 0.277 4.628 4.350 0.002 0.000 0.188 23 E C 1.248 178.092 176.600 0.406 0.000 1.056 23 E CA -0.225 56.311 56.400 0.228 0.000 0.892 23 E CB -0.383 29.285 29.700 -0.053 0.000 1.049 23 E HN 0.398 nan 8.360 nan 0.000 0.465 24 M N 0.422 120.192 119.600 0.284 0.000 2.153 24 M HA -0.306 4.175 4.480 0.002 0.000 0.253 24 M C 1.091 177.247 176.300 -0.241 0.000 1.081 24 M CA 1.669 56.799 55.300 -0.285 0.000 1.076 24 M CB -0.065 32.316 32.600 -0.364 0.000 1.350 24 M HN 0.307 nan 8.290 nan 0.000 0.401 25 H N -0.310 118.775 119.070 0.026 0.000 2.559 25 H HA 0.001 4.558 4.556 0.002 0.000 0.273 25 H C 1.052 176.391 175.328 0.018 0.000 1.000 25 H CA 1.126 57.184 56.048 0.016 0.000 1.195 25 H CB -0.106 29.672 29.762 0.025 0.000 1.368 25 H HN 0.649 nan 8.280 nan 0.000 0.592 26 E N 0.640 120.913 120.200 0.121 0.000 2.498 26 E HA 0.040 4.391 4.350 0.002 0.000 0.203 26 E C 0.764 177.413 176.600 0.083 0.000 1.013 26 E CA -0.151 56.304 56.400 0.092 0.000 0.927 26 E CB 0.692 30.435 29.700 0.072 0.000 1.012 26 E HN 0.231 nan 8.360 nan 0.000 0.482 27 S N 0.305 116.025 115.700 0.033 0.000 2.608 27 S HA 0.103 4.574 4.470 0.002 0.000 0.261 27 S C 0.914 175.514 174.600 0.000 0.000 1.314 27 S CA -0.497 57.706 58.200 0.005 0.000 0.992 27 S CB 1.389 64.434 63.200 -0.258 0.000 0.935 27 S HN 0.122 nan 8.310 nan 0.000 0.564 28 I N -0.623 119.947 120.570 -0.001 0.000 3.790 28 I HA 0.512 4.684 4.170 0.002 0.000 0.305 28 I C -0.372 175.716 176.117 -0.048 0.000 1.253 28 I CA 0.256 61.547 61.300 -0.015 0.000 1.355 28 I CB 0.277 38.272 38.000 -0.008 0.000 1.137 28 I HN 0.635 nan 8.210 nan 0.000 0.435 29 L N 0.029 121.194 121.223 -0.097 0.000 2.513 29 L HA 0.626 4.967 4.340 0.002 0.000 0.261 29 L C -1.614 175.142 176.870 -0.190 0.000 0.945 29 L CA -0.521 54.257 54.840 -0.103 0.000 0.848 29 L CB 2.086 44.107 42.059 -0.063 0.000 1.334 29 L HN -0.297 nan 8.230 nan 0.000 0.407 30 V N 2.523 122.317 119.914 -0.199 0.000 2.638 30 V HA 0.653 4.774 4.120 0.002 0.000 0.306 30 V C -0.649 175.293 176.094 -0.253 0.000 1.052 30 V CA -0.529 61.568 62.300 -0.339 0.000 0.885 30 V CB 2.073 33.576 31.823 -0.534 0.000 0.999 30 V HN 0.738 nan 8.190 nan 0.000 0.424 31 S N 3.363 118.903 115.700 -0.266 0.000 2.622 31 S HA 0.445 4.916 4.470 0.002 0.000 0.283 31 S C 0.367 174.909 174.600 -0.097 0.000 1.197 31 S CA -0.443 57.709 58.200 -0.080 0.000 1.146 31 S CB 0.290 63.492 63.200 0.004 0.000 1.007 31 S HN 0.573 nan 8.310 nan 0.000 0.478 32 Y N 2.905 123.204 120.300 -0.002 0.000 2.181 32 Y HA -0.155 4.396 4.550 0.002 0.000 0.288 32 Y C 2.888 178.803 175.900 0.026 0.000 1.146 32 Y CA 1.867 59.965 58.100 -0.004 0.000 1.164 32 Y CB -0.346 38.095 38.460 -0.031 0.000 0.982 32 Y HN 0.807 nan 8.280 nan 0.000 0.515 33 S N -1.935 113.883 115.700 0.197 0.000 2.507 33 S HA -0.084 4.387 4.470 0.002 0.000 0.235 33 S C 1.434 176.235 174.600 0.335 0.000 0.988 33 S CA 1.178 59.504 58.200 0.210 0.000 0.944 33 S CB -0.332 62.871 63.200 0.005 0.000 0.762 33 S HN 0.244 nan 8.310 nan 0.000 0.526 34 S N 0.831 116.691 115.700 0.267 0.000 2.629 34 S HA 0.256 4.728 4.470 0.002 0.000 0.236 34 S C 0.042 174.770 174.600 0.213 0.000 1.010 34 S CA 0.105 58.486 58.200 0.302 0.000 0.981 34 S CB -0.012 63.409 63.200 0.369 0.000 0.919 34 S HN 0.591 nan 8.310 nan 0.000 0.514 35 D N 0.806 121.326 120.400 0.199 0.000 2.837 35 D HA -0.193 4.448 4.640 0.002 0.000 0.230 35 D C -0.580 175.765 176.300 0.075 0.000 1.152 35 D CA 0.420 54.569 54.000 0.248 0.000 0.736 35 D CB -1.342 39.727 40.800 0.447 0.000 1.084 35 D HN 0.373 nan 8.370 nan 0.000 0.429 36 L N 0.548 121.723 121.223 -0.081 0.000 2.346 36 L HA 0.789 5.130 4.340 0.002 0.000 0.276 36 L C -0.835 175.877 176.870 -0.264 0.000 1.006 36 L CA -0.826 53.897 54.840 -0.195 0.000 0.817 36 L CB 1.630 43.431 42.059 -0.429 0.000 1.272 36 L HN 0.207 nan 8.230 nan 0.000 0.421 37 I N 4.841 125.282 120.570 -0.214 0.000 2.686 37 I HA 0.578 4.749 4.170 0.002 0.000 0.295 37 I C -1.469 174.535 176.117 -0.187 0.000 1.114 37 I CA -0.550 60.585 61.300 -0.274 0.000 1.038 37 I CB 1.843 39.580 38.000 -0.438 0.000 1.238 37 I HN 0.573 nan 8.210 nan 0.000 0.420 38 I N 7.232 127.670 120.570 -0.221 0.000 2.582 38 I HA 0.438 4.609 4.170 0.002 0.000 0.292 38 I C -1.498 174.560 176.117 -0.098 0.000 1.066 38 I CA -0.709 60.403 61.300 -0.314 0.000 1.053 38 I CB 1.978 39.708 38.000 -0.451 0.000 1.241 38 I HN 0.524 nan 8.210 nan 0.000 0.421 39 Y N 3.292 123.505 120.300 -0.146 0.000 2.597 39 Y HA 0.660 5.211 4.550 0.002 0.000 0.340 39 Y C -0.821 175.040 175.900 -0.065 0.000 1.097 39 Y CA -1.440 56.628 58.100 -0.054 0.000 1.037 39 Y CB 0.907 39.427 38.460 0.100 0.000 1.305 39 Y HN 0.316 nan 8.280 nan 0.000 0.463 40 R N 1.370 121.972 120.500 0.170 0.000 2.490 40 R HA 0.456 4.797 4.340 0.002 0.000 0.280 40 R C -0.453 175.932 176.300 0.142 0.000 1.077 40 R CA -0.048 56.107 56.100 0.092 0.000 1.065 40 R CB 1.427 31.775 30.300 0.081 0.000 1.003 40 R HN 0.962 nan 8.270 nan 0.000 0.470 41 T N 0.185 114.776 114.554 0.063 0.000 2.901 41 T HA 0.187 4.538 4.350 0.002 0.000 0.293 41 T C 0.954 175.700 174.700 0.076 0.000 1.084 41 T CA -0.806 61.327 62.100 0.056 0.000 1.008 41 T CB 0.875 69.695 68.868 -0.080 0.000 1.170 41 T HN 0.671 nan 8.240 nan 0.000 0.509 42 N N 0.893 119.634 118.700 0.067 0.000 2.412 42 N HA 0.049 4.790 4.740 0.002 0.000 0.184 42 N C 0.460 176.023 175.510 0.090 0.000 1.101 42 N CA 0.033 53.123 53.050 0.068 0.000 0.881 42 N CB -0.069 38.446 38.487 0.046 0.000 0.969 42 N HN 0.673 nan 8.380 nan 0.000 0.459 43 T N -1.944 112.693 114.554 0.137 0.000 2.950 43 T HA 0.607 4.958 4.350 0.002 0.000 0.288 43 T C -0.172 174.669 174.700 0.234 0.000 1.035 43 T CA -0.830 61.371 62.100 0.170 0.000 1.028 43 T CB 2.145 71.131 68.868 0.195 0.000 1.109 43 T HN -0.143 nan 8.240 nan 0.000 0.514 44 V N 1.333 121.301 119.914 0.091 0.000 2.427 44 V HA 0.677 4.798 4.120 0.002 0.000 0.286 44 V C 1.015 176.883 176.094 -0.376 0.000 1.034 44 V CA -0.540 61.732 62.300 -0.047 0.000 0.893 44 V CB 1.068 32.879 31.823 -0.021 0.000 0.982 44 V HN 1.209 nan 8.190 nan 0.000 0.452 45 G N 2.257 110.508 108.800 -0.915 0.000 2.437 45 G HA2 0.510 4.471 3.960 0.002 0.000 0.319 45 G HA3 0.510 4.471 3.960 0.002 0.000 0.319 45 G C -0.043 174.671 174.900 -0.310 0.000 1.158 45 G CA -0.286 44.188 45.100 -1.044 0.000 0.899 45 G HN 0.891 nan 8.290 nan 0.000 0.502 46 D N -0.935 119.375 120.400 -0.151 0.000 2.402 46 D HA 0.105 4.746 4.640 0.002 0.000 0.216 46 D C -0.145 176.164 176.300 0.015 0.000 1.128 46 D CA -0.329 53.644 54.000 -0.045 0.000 0.833 46 D CB 0.442 41.220 40.800 -0.036 0.000 0.971 46 D HN 0.113 nan 8.370 nan 0.000 0.503 47 D N 0.217 120.638 120.400 0.035 0.000 2.358 47 D HA 0.163 4.804 4.640 0.002 0.000 0.244 47 D C -0.895 175.480 176.300 0.126 0.000 1.163 47 D CA 0.064 54.105 54.000 0.069 0.000 0.945 47 D CB 0.827 41.663 40.800 0.059 0.000 1.152 47 D HN 0.150 nan 8.370 nan 0.000 0.451 48 Y N 0.297 120.571 120.300 -0.044 0.000 2.361 48 Y HA 0.390 4.941 4.550 0.002 0.000 0.328 48 Y C -1.240 174.581 175.900 -0.132 0.000 1.044 48 Y CA -0.722 57.338 58.100 -0.066 0.000 1.085 48 Y CB 0.783 39.221 38.460 -0.037 0.000 1.194 48 Y HN 0.224 nan 8.280 nan 0.000 0.438 49 I N 9.554 129.609 120.570 -0.857 0.000 2.304 49 I HA 0.353 4.524 4.170 0.002 0.000 0.291 49 I C -2.053 173.390 176.117 -1.122 0.000 1.018 49 I CA -1.884 58.921 61.300 -0.825 0.000 1.260 49 I CB 1.199 38.708 38.000 -0.819 0.000 1.390 49 I HN 0.468 nan 8.210 nan 0.000 0.475 50 P HA 0.173 nan 4.420 nan 0.000 0.293 50 P C -0.277 176.875 177.300 -0.246 0.000 1.304 50 P CA -0.446 62.426 63.100 -0.380 0.000 0.767 50 P CB 0.986 32.670 31.700 -0.025 0.000 1.247 51 S N -2.406 113.217 115.700 -0.128 0.000 2.740 51 S HA 0.287 4.758 4.470 0.002 0.000 0.244 51 S C 0.683 175.240 174.600 -0.072 0.000 1.101 51 S CA -0.660 57.503 58.200 -0.062 0.000 1.123 51 S CB -1.694 61.506 63.200 0.001 0.000 1.012 51 S HN 0.641 nan 8.310 nan 0.000 0.491 52 C N 0.602 119.835 119.300 -0.111 0.000 2.534 52 C HA 0.847 5.309 4.460 0.002 0.000 0.398 52 C C 0.789 175.762 174.990 -0.029 0.000 1.609 52 C CA -0.121 58.828 59.018 -0.115 0.000 1.916 52 C CB 0.746 28.358 27.740 -0.213 0.000 1.954 52 C HN 0.586 nan 8.230 nan 0.000 0.508 53 D N -1.394 119.006 120.400 -0.001 0.000 2.599 53 D HA 0.152 4.793 4.640 0.002 0.000 0.249 53 D C 0.174 176.485 176.300 0.018 0.000 1.313 53 D CA -0.309 53.696 54.000 0.009 0.000 0.815 53 D CB -1.241 39.564 40.800 0.009 0.000 1.077 53 D HN 0.635 nan 8.370 nan 0.000 0.492 54 C N 1.015 120.346 119.300 0.051 0.000 2.641 54 C HA 0.294 4.755 4.460 0.002 0.000 0.412 54 C C 2.063 177.050 174.990 -0.006 0.000 1.312 54 C CA 0.886 59.932 59.018 0.046 0.000 1.838 54 C CB 0.285 28.075 27.740 0.084 0.000 2.682 54 C HN 0.619 nan 8.230 nan 0.000 0.627 55 T N -1.739 112.806 114.554 -0.015 0.000 2.969 55 T HA 0.073 4.424 4.350 0.002 0.000 0.258 55 T C 0.358 175.038 174.700 -0.033 0.000 0.962 55 T CA -0.046 62.032 62.100 -0.037 0.000 0.903 55 T CB -0.093 68.754 68.868 -0.035 0.000 1.177 55 T HN 0.751 nan 8.240 nan 0.000 0.511 56 Q N 1.636 121.423 119.800 -0.021 0.000 2.344 56 Q HA 0.606 4.947 4.340 0.002 0.000 0.253 56 Q C -0.472 175.515 176.000 -0.021 0.000 1.050 56 Q CA -0.423 55.371 55.803 -0.016 0.000 0.912 56 Q CB 0.306 29.034 28.738 -0.015 0.000 1.258 56 Q HN 0.612 nan 8.270 nan 0.000 0.443 57 A N 3.296 126.108 122.820 -0.013 0.000 2.470 57 A HA 0.895 5.216 4.320 0.002 0.000 0.271 57 A C -0.783 176.838 177.584 0.063 0.000 1.269 57 A CA -0.526 51.504 52.037 -0.011 0.000 0.828 57 A CB 2.243 21.187 19.000 -0.093 0.000 1.374 57 A HN 0.575 nan 8.150 nan 0.000 0.454 58 T N -1.062 113.559 114.554 0.112 0.000 3.012 58 T HA 0.583 4.934 4.350 0.002 0.000 0.330 58 T C -2.015 172.901 174.700 0.360 0.000 1.321 58 T CA -0.286 61.967 62.100 0.255 0.000 1.067 58 T CB 1.015 70.025 68.868 0.236 0.000 1.235 58 T HN 1.607 nan 8.240 nan 0.000 0.479 59 Y N 2.210 122.623 120.300 0.189 0.000 2.588 59 Y HA 0.787 5.338 4.550 0.001 0.000 0.343 59 Y C -1.874 173.859 175.900 -0.278 0.000 1.065 59 Y CA -1.832 56.303 58.100 0.058 0.000 1.038 59 Y CB 0.889 39.445 38.460 0.161 0.000 1.297 59 Y HN 0.683 nan 8.280 nan 0.000 0.467 60 Y N 2.983 122.862 120.300 -0.702 0.000 2.336 60 Y HA 0.472 5.023 4.550 0.002 0.000 0.335 60 Y C -0.576 175.112 175.900 -0.352 0.000 1.046 60 Y CA -1.447 56.078 58.100 -0.957 0.000 1.198 60 Y CB 0.880 38.906 38.460 -0.723 0.000 1.182 60 Y HN 1.028 nan 8.280 nan 0.000 0.502 61 C N 9.101 127.872 119.300 -0.883 0.000 2.225 61 C HA 0.330 4.792 4.460 0.002 0.000 0.323 61 C C 1.364 175.798 174.990 -0.927 0.000 1.164 61 C CA -0.953 57.678 59.018 -0.645 0.000 1.565 61 C CB -1.083 26.363 27.740 -0.490 0.000 2.124 61 C HN 1.116 nan 8.230 nan 0.000 0.461 62 K N 3.775 123.681 120.400 -0.823 0.000 2.044 62 K HA -0.209 4.112 4.320 0.002 0.000 0.210 62 K C 2.223 178.690 176.600 -0.222 0.000 1.049 62 K CA 2.725 58.677 56.287 -0.559 0.000 0.927 62 K CB -0.435 31.991 32.500 -0.124 0.000 0.713 62 K HN 0.940 nan 8.250 nan 0.000 0.443 63 H N -1.164 117.818 119.070 -0.147 0.000 2.491 63 H HA 0.038 4.595 4.556 0.002 0.000 0.290 63 H C 0.740 176.044 175.328 -0.039 0.000 1.050 63 H CA 0.960 56.972 56.048 -0.061 0.000 1.309 63 H CB 0.187 29.927 29.762 -0.037 0.000 1.392 63 H HN 0.068 nan 8.280 nan 0.000 0.554 64 K N 0.553 120.661 120.400 -0.487 0.000 2.353 64 K HA -0.031 4.291 4.320 0.002 0.000 0.195 64 K C 0.389 176.910 176.600 -0.132 0.000 1.031 64 K CA 0.112 56.242 56.287 -0.262 0.000 1.079 64 K CB -0.097 32.289 32.500 -0.189 0.000 0.857 64 K HN 0.253 nan 8.250 nan 0.000 0.535 65 N N 1.999 120.597 118.700 -0.170 0.000 2.716 65 N HA -0.237 4.504 4.740 0.002 0.000 0.250 65 N C -1.033 174.540 175.510 0.104 0.000 1.033 65 N CA 0.907 53.960 53.050 0.005 0.000 0.727 65 N CB -0.725 37.816 38.487 0.091 0.000 0.950 65 N HN 0.484 nan 8.380 nan 0.000 0.541 66 R N -2.305 118.185 120.500 -0.016 0.000 2.733 66 R HA 0.469 4.810 4.340 0.002 0.000 0.272 66 R C -1.283 175.008 176.300 -0.016 0.000 1.029 66 R CA -0.996 55.135 56.100 0.052 0.000 0.888 66 R CB 0.447 30.671 30.300 -0.127 0.000 1.251 66 R HN -0.059 nan 8.270 nan 0.000 0.464 67 Y N 0.246 120.496 120.300 -0.082 0.000 2.335 67 Y HA 0.521 5.072 4.550 0.002 0.000 0.323 67 Y C -0.501 175.223 175.900 -0.293 0.000 1.224 67 Y CA -0.054 57.996 58.100 -0.084 0.000 1.241 67 Y CB 1.182 39.627 38.460 -0.025 0.000 1.235 67 Y HN 0.382 nan 8.280 nan 0.000 0.492 68 F N 3.389 123.230 119.950 -0.181 0.000 2.547 68 F HA 0.448 4.975 4.527 0.001 0.000 0.316 68 F C -2.350 173.471 175.800 0.034 0.000 1.121 68 F CA -2.546 55.377 58.000 -0.129 0.000 0.911 68 F CB 1.822 40.668 39.000 -0.257 0.000 1.179 68 F HN 0.262 nan 8.300 nan 0.000 0.443 69 P HA 0.425 nan 4.420 nan 0.000 0.274 69 P C -0.924 176.524 177.300 0.246 0.000 1.231 69 P CA -0.139 63.074 63.100 0.189 0.000 0.790 69 P CB 2.276 34.041 31.700 0.107 0.000 0.951 70 I N -0.107 120.577 120.570 0.191 0.000 2.787 70 I HA 0.220 4.391 4.170 0.002 0.000 0.294 70 I C -1.253 174.901 176.117 0.062 0.000 1.365 70 I CA -0.374 61.022 61.300 0.161 0.000 1.029 70 I CB 2.287 40.435 38.000 0.247 0.000 1.313 70 I HN 0.125 nan 8.210 nan 0.000 0.431 71 T N 6.512 121.089 114.554 0.039 0.000 2.743 71 T HA 0.503 4.854 4.350 0.002 0.000 0.292 71 T C -0.343 174.352 174.700 -0.009 0.000 0.972 71 T CA -0.414 61.690 62.100 0.007 0.000 0.967 71 T CB 1.009 69.883 68.868 0.010 0.000 0.926 71 T HN 0.417 nan 8.240 nan 0.000 0.459 72 V N 1.823 121.711 119.914 -0.043 0.000 2.732 72 V HA 0.847 4.968 4.120 0.002 0.000 0.310 72 V C -0.016 176.031 176.094 -0.077 0.000 1.053 72 V CA -0.695 61.572 62.300 -0.054 0.000 0.957 72 V CB 1.790 33.547 31.823 -0.110 0.000 1.018 72 V HN 0.734 nan 8.190 nan 0.000 0.452 73 T N 2.294 116.782 114.554 -0.110 0.000 2.824 73 T HA 0.473 4.824 4.350 0.002 0.000 0.282 73 T C 0.054 174.519 174.700 -0.391 0.000 0.993 73 T CA -0.246 61.715 62.100 -0.232 0.000 0.967 73 T CB 1.470 70.183 68.868 -0.257 0.000 0.960 73 T HN 0.890 nan 8.240 nan 0.000 0.441 74 S N 2.915 118.405 115.700 -0.350 0.000 2.576 74 S HA 0.319 4.790 4.470 0.002 0.000 0.276 74 S C -0.420 173.865 174.600 -0.525 0.000 1.339 74 S CA -0.491 57.535 58.200 -0.291 0.000 1.039 74 S CB 0.135 63.265 63.200 -0.115 0.000 0.902 74 S HN 0.602 nan 8.310 nan 0.000 0.516 75 H N 1.506 120.563 119.070 -0.021 0.000 3.096 75 H HA 0.181 4.738 4.556 0.002 0.000 0.335 75 H C -0.118 175.234 175.328 0.039 0.000 0.990 75 H CA -0.678 55.333 56.048 -0.062 0.000 1.393 75 H CB 1.209 30.890 29.762 -0.135 0.000 1.742 75 H HN 0.555 nan 8.280 nan 0.000 0.501 76 D N 2.292 122.784 120.400 0.152 0.000 2.133 76 D HA -0.116 4.525 4.640 0.002 0.000 0.195 76 D C 0.935 177.480 176.300 0.408 0.000 0.997 76 D CA 1.691 55.874 54.000 0.306 0.000 0.840 76 D CB 0.589 41.607 40.800 0.363 0.000 0.947 76 D HN 0.549 nan 8.370 nan 0.000 0.452 77 W N -1.488 119.841 121.300 0.048 0.000 3.066 77 W HA 0.557 5.218 4.660 0.002 0.000 0.330 77 W C -1.507 174.988 176.519 -0.040 0.000 1.253 77 W CA -0.984 56.233 57.345 -0.213 0.000 1.187 77 W CB 0.533 29.540 29.460 -0.754 0.000 1.434 77 W HN -0.197 nan 8.180 nan 0.000 0.572 78 Y N 0.867 121.125 120.300 -0.070 0.000 2.620 78 Y HA 0.321 4.871 4.550 0.001 0.000 0.331 78 Y C -0.767 175.059 175.900 -0.124 0.000 1.173 78 Y CA -0.942 57.037 58.100 -0.202 0.000 1.076 78 Y CB 1.732 40.001 38.460 -0.319 0.000 1.336 78 Y HN 0.558 nan 8.280 nan 0.000 0.459 79 E N 3.536 123.304 120.200 -0.720 0.000 2.373 79 E HA 0.437 4.788 4.350 0.002 0.000 0.267 79 E C -1.414 174.949 176.600 -0.395 0.000 1.032 79 E CA 0.204 56.299 56.400 -0.509 0.000 0.889 79 E CB 0.391 29.766 29.700 -0.542 0.000 0.984 79 E HN 0.445 nan 8.360 nan 0.000 0.425 80 I N 4.446 124.814 120.570 -0.336 0.000 2.478 80 I HA 0.167 4.339 4.170 0.002 0.000 0.287 80 I C -0.312 175.701 176.117 -0.173 0.000 1.042 80 I CA -0.940 60.218 61.300 -0.237 0.000 1.067 80 I CB 1.298 39.081 38.000 -0.363 0.000 1.233 80 I HN 0.548 nan 8.210 nan 0.000 0.431 81 Q N 4.082 123.833 119.800 -0.082 0.000 2.421 81 Q HA 0.096 4.437 4.340 0.002 0.000 0.255 81 Q C 0.396 176.389 176.000 -0.012 0.000 1.013 81 Q CA -0.130 55.642 55.803 -0.051 0.000 0.895 81 Q CB 0.833 29.541 28.738 -0.049 0.000 1.271 81 Q HN 0.684 nan 8.270 nan 0.000 0.460 82 E N -0.004 120.191 120.200 -0.007 0.000 2.458 82 E HA 0.149 4.500 4.350 0.002 0.000 0.264 82 E C -0.297 176.245 176.600 -0.095 0.000 1.097 82 E CA 0.088 56.482 56.400 -0.010 0.000 0.973 82 E CB 0.414 30.103 29.700 -0.018 0.000 0.963 82 E HN 0.605 nan 8.360 nan 0.000 0.451 83 S N 0.869 116.454 115.700 -0.190 0.000 3.121 83 S HA 0.187 4.658 4.470 0.002 0.000 0.324 83 S C 0.404 174.794 174.600 -0.349 0.000 1.192 83 S CA -0.751 57.226 58.200 -0.371 0.000 0.937 83 S CB 0.823 63.541 63.200 -0.803 0.000 1.336 83 S HN 0.650 nan 8.310 nan 0.000 0.664 84 E N 0.062 119.997 120.200 -0.441 0.000 2.442 84 E HA 0.094 4.445 4.350 0.002 0.000 0.195 84 E C 0.777 177.294 176.600 -0.138 0.000 1.030 84 E CA 0.698 56.974 56.400 -0.205 0.000 0.869 84 E CB -0.131 29.516 29.700 -0.089 0.000 0.857 84 E HN 0.740 nan 8.360 nan 0.000 0.505 85 Y N -2.799 117.440 120.300 -0.100 0.000 2.452 85 Y HA 0.319 4.871 4.550 0.002 0.000 0.262 85 Y C -0.033 175.813 175.900 -0.089 0.000 1.089 85 Y CA -0.725 57.274 58.100 -0.169 0.000 1.262 85 Y CB 0.434 38.676 38.460 -0.363 0.000 1.236 85 Y HN -0.224 nan 8.280 nan 0.000 0.512 86 Y N 3.488 123.684 120.300 -0.173 0.000 2.421 86 Y HA 0.585 5.136 4.550 0.002 0.000 0.339 86 Y C -2.744 173.106 175.900 -0.084 0.000 0.996 86 Y CA -4.080 53.970 58.100 -0.083 0.000 1.046 86 Y CB 2.009 40.432 38.460 -0.062 0.000 1.226 86 Y HN -0.117 nan 8.280 nan 0.000 0.445 87 P HA 0.180 nan 4.420 nan 0.000 0.277 87 P C -0.923 176.480 177.300 0.172 0.000 1.271 87 P CA -0.673 62.478 63.100 0.086 0.000 0.795 87 P CB 1.371 33.101 31.700 0.050 0.000 1.101 88 K N 1.156 121.617 120.400 0.102 0.000 2.530 88 K HA 0.018 4.339 4.320 0.002 0.000 0.280 88 K C 0.690 177.381 176.600 0.151 0.000 1.004 88 K CA 0.987 57.324 56.287 0.083 0.000 1.071 88 K CB -0.457 32.050 32.500 0.012 0.000 0.876 88 K HN 0.734 nan 8.250 nan 0.000 0.487 89 H N 0.116 119.172 119.070 -0.024 0.000 2.967 89 H HA 0.286 4.843 4.556 0.002 0.000 0.318 89 H C -1.280 174.042 175.328 -0.010 0.000 1.375 89 H CA -1.013 55.021 56.048 -0.025 0.000 1.132 89 H CB 0.634 30.366 29.762 -0.051 0.000 1.848 89 H HN 0.208 nan 8.280 nan 0.000 0.524 90 I N 1.712 122.262 120.570 -0.033 0.000 2.385 90 I HA 0.286 4.458 4.170 0.002 0.000 0.294 90 I C 0.382 176.538 176.117 0.066 0.000 0.988 90 I CA -0.060 61.192 61.300 -0.081 0.000 1.265 90 I CB 1.304 39.275 38.000 -0.048 0.000 1.388 90 I HN 0.600 nan 8.210 nan 0.000 0.480 91 Q N 4.395 124.194 119.800 -0.002 0.000 2.387 91 Q HA 0.512 4.853 4.340 0.002 0.000 0.273 91 Q C -1.835 174.265 176.000 0.167 0.000 1.089 91 Q CA -0.586 55.372 55.803 0.258 0.000 0.824 91 Q CB 2.522 31.434 28.738 0.290 0.000 1.367 91 Q HN 0.428 nan 8.270 nan 0.000 0.443 92 Y N 0.800 121.287 120.300 0.312 0.000 2.587 92 Y HA 0.374 4.926 4.550 0.002 0.000 0.337 92 Y C 0.004 176.121 175.900 0.362 0.000 1.065 92 Y CA -1.057 57.255 58.100 0.353 0.000 1.126 92 Y CB 1.435 40.081 38.460 0.309 0.000 1.279 92 Y HN 0.760 nan 8.280 nan 0.000 0.489 93 N N 0.973 119.987 118.700 0.523 0.000 2.726 93 N HA -0.186 4.556 4.740 0.002 0.000 0.253 93 N C -1.538 174.164 175.510 0.320 0.000 1.059 93 N CA 0.509 53.841 53.050 0.470 0.000 0.701 93 N CB -1.255 37.587 38.487 0.592 0.000 0.899 93 N HN 0.517 nan 8.380 nan 0.000 0.548 94 L N 0.110 121.490 121.223 0.262 0.000 2.332 94 L HA 0.677 5.018 4.340 0.002 0.000 0.269 94 L C 0.498 177.451 176.870 0.138 0.000 1.016 94 L CA -0.782 54.184 54.840 0.210 0.000 0.809 94 L CB 1.397 43.584 42.059 0.213 0.000 1.280 94 L HN 0.019 nan 8.230 nan 0.000 0.447 95 L N 2.547 123.868 121.223 0.163 0.000 2.409 95 L HA 0.603 4.944 4.340 0.002 0.000 0.272 95 L C -0.935 176.076 176.870 0.236 0.000 0.980 95 L CA -0.240 54.671 54.840 0.118 0.000 0.826 95 L CB 2.294 44.387 42.059 0.057 0.000 1.268 95 L HN 0.450 nan 8.230 nan 0.000 0.407 96 I N 1.494 122.152 120.570 0.147 0.000 2.730 96 I HA 0.858 5.029 4.170 0.002 0.000 0.298 96 I C 0.096 176.291 176.117 0.130 0.000 1.089 96 I CA -0.548 60.839 61.300 0.144 0.000 1.041 96 I CB 2.421 40.444 38.000 0.038 0.000 1.235 96 I HN 0.672 nan 8.210 nan 0.000 0.423 97 G N 2.888 111.780 108.800 0.154 0.000 2.559 97 G HA2 0.422 4.383 3.960 0.002 0.000 0.291 97 G HA3 0.422 4.383 3.960 0.002 0.000 0.291 97 G C -1.871 173.022 174.900 -0.013 0.000 1.424 97 G CA -0.660 44.498 45.100 0.096 0.000 0.786 97 G HN 0.527 nan 8.290 nan 0.000 0.485 98 E N -0.635 119.478 120.200 -0.145 0.000 2.283 98 E HA 0.569 4.920 4.350 0.002 0.000 0.278 98 E C 0.186 176.693 176.600 -0.155 0.000 1.027 98 E CA -0.181 55.993 56.400 -0.376 0.000 0.843 98 E CB 1.804 31.288 29.700 -0.361 0.000 1.062 98 E HN 1.045 nan 8.360 nan 0.000 0.401 99 G N 2.870 111.566 108.800 -0.174 0.000 2.340 99 G HA2 0.167 4.128 3.960 0.002 0.000 0.298 99 G HA3 0.167 4.128 3.960 0.002 0.000 0.298 99 G C -3.091 171.735 174.900 -0.123 0.000 1.498 99 G CA -0.987 44.054 45.100 -0.098 0.000 0.847 99 G HN 0.300 nan 8.290 nan 0.000 0.594 100 P HA 0.506 nan 4.420 nan 0.000 0.274 100 P C -0.538 176.791 177.300 0.049 0.000 1.231 100 P CA -0.239 62.805 63.100 -0.092 0.000 0.790 100 P CB 1.746 33.350 31.700 -0.159 0.000 0.951 101 C N 2.182 121.548 119.300 0.110 0.000 3.046 101 C HA 0.466 4.927 4.460 0.002 0.000 0.388 101 C C -1.470 173.478 174.990 -0.069 0.000 1.041 101 C CA -0.281 58.786 59.018 0.082 0.000 1.241 101 C CB 1.185 28.909 27.740 -0.027 0.000 1.638 101 C HN 0.615 nan 8.230 nan 0.000 0.539 102 E N 3.449 123.568 120.200 -0.135 0.000 2.408 102 E HA 0.480 4.831 4.350 0.002 0.000 0.275 102 E C -2.687 173.868 176.600 -0.076 0.000 0.935 102 E CA -1.667 54.583 56.400 -0.250 0.000 0.775 102 E CB 1.879 31.189 29.700 -0.651 0.000 1.277 102 E HN 0.415 nan 8.360 nan 0.000 0.455 103 P HA 0.034 nan 4.420 nan 0.000 0.263 103 P C 0.654 177.983 177.300 0.049 0.000 1.175 103 P CA 1.579 64.700 63.100 0.034 0.000 0.761 103 P CB 0.300 32.009 31.700 0.015 0.000 0.794 104 G N 2.768 111.623 108.800 0.091 0.000 2.194 104 G HA2 -0.217 3.745 3.960 0.002 0.000 0.236 104 G HA3 -0.217 3.745 3.960 0.002 0.000 0.236 104 G C 0.826 175.779 174.900 0.088 0.000 0.987 104 G CA 0.108 45.258 45.100 0.084 0.000 0.635 104 G HN 0.467 nan 8.290 nan 0.000 0.520 105 D N 0.244 120.698 120.400 0.090 0.000 2.347 105 D HA 0.165 4.806 4.640 0.002 0.000 0.213 105 D C 1.493 177.843 176.300 0.084 0.000 0.985 105 D CA 0.374 54.424 54.000 0.084 0.000 0.879 105 D CB -0.154 40.705 40.800 0.099 0.000 0.919 105 D HN 0.504 nan 8.370 nan 0.000 0.526 106 C N 0.227 119.579 119.300 0.087 0.000 2.657 106 C HA 0.420 4.881 4.460 0.002 0.000 0.420 106 C C 1.964 177.003 174.990 0.081 0.000 1.323 106 C CA 0.790 59.853 59.018 0.075 0.000 1.894 106 C CB 0.051 27.835 27.740 0.073 0.000 2.681 106 C HN 0.683 nan 8.230 nan 0.000 0.613 107 G N 2.114 110.975 108.800 0.102 0.000 2.254 107 G HA2 -0.106 3.855 3.960 0.002 0.000 0.225 107 G HA3 -0.106 3.855 3.960 0.002 0.000 0.225 107 G C 0.472 175.479 174.900 0.179 0.000 1.003 107 G CA 0.087 45.268 45.100 0.135 0.000 0.622 107 G HN 1.319 nan 8.290 nan 0.000 0.507 108 G N 0.933 109.859 108.800 0.211 0.000 2.353 108 G HA2 0.404 4.365 3.960 0.002 0.000 0.239 108 G HA3 0.404 4.365 3.960 0.002 0.000 0.239 108 G C 0.224 175.306 174.900 0.304 0.000 1.295 108 G CA 0.367 45.644 45.100 0.294 0.000 0.884 108 G HN 0.546 nan 8.290 nan 0.000 0.537 109 K N 0.482 121.036 120.400 0.256 0.000 2.270 109 K HA 0.313 4.634 4.320 0.002 0.000 0.276 109 K C -0.541 176.209 176.600 0.251 0.000 1.023 109 K CA -0.548 55.869 56.287 0.216 0.000 0.955 109 K CB 1.530 34.120 32.500 0.150 0.000 0.975 109 K HN 0.284 nan 8.250 nan 0.000 0.471 110 L N 4.338 125.639 121.223 0.130 0.000 2.325 110 L HA 0.422 4.763 4.340 0.002 0.000 0.281 110 L C -1.736 175.119 176.870 -0.024 0.000 1.004 110 L CA -0.476 54.331 54.840 -0.055 0.000 0.823 110 L CB 0.921 42.653 42.059 -0.544 0.000 1.236 110 L HN 0.421 nan 8.230 nan 0.000 0.415 111 L N 4.955 126.201 121.223 0.038 0.000 2.354 111 L HA 0.768 5.109 4.340 0.002 0.000 0.264 111 L C -0.045 176.825 176.870 -0.000 0.000 1.008 111 L CA -0.371 54.484 54.840 0.025 0.000 0.819 111 L CB 1.845 43.943 42.059 0.065 0.000 1.339 111 L HN 0.827 nan 8.230 nan 0.000 0.420 112 C N -0.921 118.373 119.300 -0.009 0.000 2.803 112 C HA 0.517 4.978 4.460 0.002 0.000 0.389 112 C C 1.622 176.569 174.990 -0.072 0.000 1.433 112 C CA -0.653 58.347 59.018 -0.030 0.000 1.714 112 C CB 1.389 29.137 27.740 0.014 0.000 2.106 112 C HN 0.985 nan 8.230 nan 0.000 0.480 113 K N 0.213 120.499 120.400 -0.190 0.000 2.280 113 K HA -0.165 4.156 4.320 0.002 0.000 0.202 113 K C 1.228 177.672 176.600 -0.260 0.000 1.047 113 K CA 2.141 58.273 56.287 -0.259 0.000 0.942 113 K CB -0.586 31.707 32.500 -0.345 0.000 0.739 113 K HN 0.893 nan 8.250 nan 0.000 0.457 114 H N -0.065 119.021 119.070 0.027 0.000 2.497 114 H HA 0.259 4.816 4.556 0.002 0.000 0.282 114 H C 1.063 176.473 175.328 0.137 0.000 1.003 114 H CA 0.410 56.502 56.048 0.073 0.000 1.307 114 H CB 0.799 30.620 29.762 0.099 0.000 1.437 114 H HN 0.481 nan 8.280 nan 0.000 0.544 115 G N -0.555 108.356 108.800 0.186 0.000 2.367 115 G HA2 0.187 4.149 3.960 0.002 0.000 0.272 115 G HA3 0.187 4.149 3.960 0.002 0.000 0.272 115 G C -1.611 173.316 174.900 0.044 0.000 1.271 115 G CA -0.527 44.665 45.100 0.152 0.000 0.893 115 G HN 0.017 nan 8.290 nan 0.000 0.485 116 V N 1.598 121.505 119.914 -0.011 0.000 2.498 116 V HA 0.435 4.556 4.120 0.002 0.000 0.279 116 V C 1.360 177.387 176.094 -0.112 0.000 1.048 116 V CA 0.358 62.630 62.300 -0.047 0.000 0.967 116 V CB 0.959 32.751 31.823 -0.051 0.000 0.988 116 V HN 0.853 nan 8.190 nan 0.000 0.473 117 I N 1.096 121.611 120.570 -0.092 0.000 4.227 117 I HA 0.731 4.902 4.170 0.002 0.000 0.334 117 I C 0.685 176.748 176.117 -0.090 0.000 1.341 117 I CA 0.116 61.348 61.300 -0.113 0.000 1.123 117 I CB 0.774 38.714 38.000 -0.100 0.000 1.097 117 I HN 0.647 nan 8.210 nan 0.000 0.399 118 G N 2.388 111.154 108.800 -0.057 0.000 2.559 118 G HA2 0.649 4.610 3.960 0.002 0.000 0.291 118 G HA3 0.649 4.610 3.960 0.002 0.000 0.291 118 G C -1.653 173.332 174.900 0.141 0.000 1.424 118 G CA -0.672 44.450 45.100 0.037 0.000 0.786 118 G HN 0.323 nan 8.290 nan 0.000 0.485 119 I N -1.998 118.725 120.570 0.256 0.000 2.686 119 I HA 0.696 4.867 4.170 0.002 0.000 0.295 119 I C -0.258 176.051 176.117 0.319 0.000 1.114 119 I CA -1.411 60.064 61.300 0.292 0.000 1.038 119 I CB 2.108 40.221 38.000 0.188 0.000 1.238 119 I HN 0.324 nan 8.210 nan 0.000 0.420 120 V N 3.707 123.767 119.914 0.244 0.000 2.617 120 V HA -0.012 4.109 4.120 0.002 0.000 0.304 120 V C 1.159 177.254 176.094 0.002 0.000 1.040 120 V CA 1.167 63.411 62.300 -0.093 0.000 1.149 120 V CB 0.661 32.430 31.823 -0.089 0.000 0.914 120 V HN 1.049 nan 8.190 nan 0.000 0.487 121 T N 2.257 116.794 114.554 -0.029 0.000 2.966 121 T HA 0.584 4.935 4.350 0.002 0.000 0.254 121 T C 0.131 174.920 174.700 0.148 0.000 0.961 121 T CA 0.691 62.863 62.100 0.120 0.000 0.915 121 T CB 0.273 69.255 68.868 0.190 0.000 1.186 121 T HN 1.042 nan 8.240 nan 0.000 0.505 122 A N -0.558 122.287 122.820 0.042 0.000 2.608 122 A HA 0.754 5.075 4.320 0.002 0.000 0.292 122 A C -0.498 177.066 177.584 -0.033 0.000 1.066 122 A CA -0.283 51.808 52.037 0.090 0.000 0.676 122 A CB 1.056 20.142 19.000 0.142 0.000 1.277 122 A HN 0.468 nan 8.150 nan 0.000 0.413 123 G N -0.484 108.314 108.800 -0.003 0.000 2.719 123 G HA2 0.656 4.617 3.960 0.002 0.000 0.298 123 G HA3 0.656 4.617 3.960 0.002 0.000 0.298 123 G C -0.060 174.831 174.900 -0.014 0.000 1.433 123 G CA 0.378 45.455 45.100 -0.038 0.000 1.034 123 G HN 1.407 nan 8.290 nan 0.000 0.517 124 G N 0.498 109.302 108.800 0.006 0.000 3.134 124 G HA2 0.578 4.539 3.960 0.002 0.000 0.158 124 G HA3 0.578 4.539 3.960 0.002 0.000 0.158 124 G C -0.651 174.266 174.900 0.029 0.000 1.334 124 G CA -0.351 44.761 45.100 0.019 0.000 1.001 124 G HN 0.684 nan 8.290 nan 0.000 0.600 125 D N 0.439 120.875 120.400 0.060 0.000 2.373 125 D HA 0.184 4.825 4.640 0.002 0.000 0.227 125 D C -0.162 176.229 176.300 0.151 0.000 1.091 125 D CA -0.594 53.447 54.000 0.068 0.000 0.840 125 D CB 1.103 41.933 40.800 0.050 0.000 1.060 125 D HN 0.359 nan 8.370 nan 0.000 0.502 126 N N 0.979 119.720 118.700 0.068 0.000 2.900 126 N HA -0.212 4.529 4.740 0.002 0.000 0.240 126 N C -0.740 174.677 175.510 -0.154 0.000 0.953 126 N CA 1.182 54.227 53.050 -0.009 0.000 0.950 126 N CB -1.461 37.032 38.487 0.009 0.000 1.102 126 N HN 0.685 nan 8.380 nan 0.000 0.593 127 H N -1.138 117.908 119.070 -0.040 0.000 2.679 127 H HA 0.744 5.301 4.556 0.002 0.000 0.367 127 H C -0.519 174.741 175.328 -0.113 0.000 1.162 127 H CA -0.574 55.438 56.048 -0.060 0.000 1.181 127 H CB 2.405 32.137 29.762 -0.050 0.000 1.693 127 H HN -0.022 nan 8.280 nan 0.000 0.538 128 V N 0.983 120.848 119.914 -0.081 0.000 2.709 128 V HA 0.852 4.973 4.120 0.002 0.000 0.308 128 V C -1.073 174.779 176.094 -0.403 0.000 1.062 128 V CA -0.510 61.602 62.300 -0.313 0.000 0.901 128 V CB 1.422 32.921 31.823 -0.541 0.000 1.003 128 V HN 0.994 nan 8.190 nan 0.000 0.425 129 A N 5.803 128.348 122.820 -0.459 0.000 2.340 129 A HA 0.981 5.302 4.320 0.002 0.000 0.331 129 A C -1.333 175.922 177.584 -0.549 0.000 1.140 129 A CA -0.450 51.407 52.037 -0.299 0.000 0.801 129 A CB 1.042 20.005 19.000 -0.062 0.000 1.234 129 A HN 0.816 nan 8.150 nan 0.000 0.469 130 F N 0.340 120.292 119.950 0.003 0.000 2.588 130 F HA 0.542 5.070 4.527 0.002 0.000 0.314 130 F C 0.084 175.925 175.800 0.069 0.000 1.069 130 F CA -0.796 57.218 58.000 0.022 0.000 0.931 130 F CB 1.524 40.509 39.000 -0.024 0.000 1.260 130 F HN 0.366 nan 8.300 nan 0.000 0.465 131 I N 1.760 122.499 120.570 0.283 0.000 2.496 131 I HA 0.083 4.254 4.170 0.002 0.000 0.285 131 I C -0.087 176.154 176.117 0.207 0.000 1.080 131 I CA -0.117 61.330 61.300 0.244 0.000 1.404 131 I CB 0.472 38.590 38.000 0.197 0.000 1.403 131 I HN 0.476 nan 8.210 nan 0.000 0.539 132 D N 7.130 127.630 120.400 0.167 0.000 2.352 132 D HA 0.139 4.780 4.640 0.002 0.000 0.245 132 D C 0.808 177.176 176.300 0.112 0.000 1.224 132 D CA -0.003 53.991 54.000 -0.011 0.000 0.879 132 D CB 1.038 41.635 40.800 -0.339 0.000 1.057 132 D HN 0.442 nan 8.370 nan 0.000 0.491 133 L N 3.535 124.816 121.223 0.097 0.000 2.395 133 L HA 0.019 4.360 4.340 0.002 0.000 0.218 133 L C 2.361 179.311 176.870 0.133 0.000 1.130 133 L CA 0.294 55.239 54.840 0.176 0.000 0.826 133 L CB -0.041 41.975 42.059 -0.071 0.000 0.941 133 L HN 0.259 nan 8.230 nan 0.000 0.451 134 R N -0.612 119.883 120.500 -0.008 0.000 2.159 134 R HA -0.147 4.195 4.340 0.002 0.000 0.237 134 R C 1.687 178.070 176.300 0.138 0.000 1.131 134 R CA 1.077 57.180 56.100 0.005 0.000 0.982 134 R CB -0.389 29.889 30.300 -0.037 0.000 0.868 134 R HN 0.557 nan 8.270 nan 0.000 0.453 135 H N -1.650 117.394 119.070 -0.043 0.000 2.556 135 H HA -0.007 4.550 4.556 0.002 0.000 0.268 135 H C 0.092 175.079 175.328 -0.569 0.000 0.996 135 H CA 0.117 55.980 56.048 -0.308 0.000 1.157 135 H CB 0.299 29.789 29.762 -0.455 0.000 1.355 135 H HN 0.134 nan 8.280 nan 0.000 0.597 136 F N -0.113 119.982 119.950 0.241 0.000 2.835 136 F HA 0.219 4.747 4.527 0.002 0.000 0.342 136 F C 0.256 176.224 175.800 0.280 0.000 1.202 136 F CA -0.380 57.759 58.000 0.232 0.000 1.240 136 F CB 0.525 39.680 39.000 0.259 0.000 1.005 136 F HN 0.184 nan 8.300 nan 0.000 0.507 137 H N -0.567 118.614 119.070 0.185 0.000 2.974 137 H HA 0.369 4.926 4.556 0.002 0.000 0.366 137 H C -1.185 174.179 175.328 0.059 0.000 1.155 137 H CA -0.787 55.341 56.048 0.133 0.000 1.186 137 H CB 2.052 31.857 29.762 0.072 0.000 1.799 137 H HN 0.030 nan 8.280 nan 0.000 0.541 138 C N 3.371 122.541 119.300 -0.215 0.000 2.527 138 C HA 0.554 5.015 4.460 0.002 0.000 0.396 138 C C 1.366 176.358 174.990 0.004 0.000 1.289 138 C CA -0.010 58.954 59.018 -0.091 0.000 2.047 138 C CB -0.284 27.387 27.740 -0.116 0.000 2.568 138 C HN 0.767 nan 8.230 nan 0.000 0.573 139 A N 0.000 122.862 122.820 0.069 0.000 2.254 139 A HA 0.000 4.321 4.320 0.002 0.000 0.244 139 A CA 0.000 52.097 52.037 0.101 0.000 0.836 139 A CB 0.000 19.034 19.000 0.057 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486