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 2qq4_1_J DATA FIRST_RESID 2 DATA SEQUENCE SVLDELYREI LLDHYQSPRN FGVLPQATKQ AGGMNPSCGD QVEVMVLLEG DATA SEQUENCE DTIADIRFQG QGCAISTASA SLMTEAVKGK KVAEALELSR KFQAMVVEGA DATA SEQUENCE PPDPTLGDLL ALQGVAKLPA RVKCATLAWH ALEEALR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.202 58.200 0.002 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 V N 1.511 121.421 119.914 -0.005 0.000 2.719 3 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 3 V C 1.880 177.964 176.094 -0.017 0.000 1.065 3 V CA 1.784 64.079 62.300 -0.008 0.000 1.086 3 V CB -0.276 31.542 31.823 -0.010 0.000 0.700 3 V HN 0.653 nan 8.190 nan 0.000 0.467 4 L N -1.319 119.889 121.223 -0.025 0.000 2.470 4 L HA 0.122 4.461 4.340 -0.000 0.000 0.219 4 L C 2.156 178.999 176.870 -0.045 0.000 1.071 4 L CA 0.444 55.254 54.840 -0.050 0.000 0.850 4 L CB -0.479 41.544 42.059 -0.061 0.000 1.040 4 L HN 0.189 nan 8.230 nan 0.000 0.475 5 D N 1.432 121.825 120.400 -0.012 0.000 2.280 5 D HA -0.216 4.424 4.640 -0.000 0.000 0.206 5 D C 0.933 177.256 176.300 0.038 0.000 0.988 5 D CA 1.355 55.365 54.000 0.016 0.000 0.886 5 D CB 0.277 41.089 40.800 0.020 0.000 0.914 5 D HN 0.491 nan 8.370 nan 0.000 0.473 6 E N -0.568 119.647 120.200 0.024 0.000 2.734 6 E HA 0.025 4.375 4.350 -0.000 0.000 0.211 6 E C 1.234 177.857 176.600 0.038 0.000 0.991 6 E CA -0.297 56.131 56.400 0.047 0.000 1.065 6 E CB 0.634 30.357 29.700 0.038 0.000 1.047 6 E HN 0.074 nan 8.360 nan 0.000 0.470 7 L N 0.100 121.314 121.223 -0.014 0.000 2.109 7 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 7 L C 1.693 178.563 176.870 -0.000 0.000 1.086 7 L CA 1.859 56.669 54.840 -0.050 0.000 0.760 7 L CB -0.388 41.582 42.059 -0.149 0.000 0.910 7 L HN 0.116 nan 8.230 nan 0.000 0.437 8 Y N 0.321 120.645 120.300 0.040 0.000 2.165 8 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 8 Y C 2.953 178.886 175.900 0.055 0.000 1.155 8 Y CA 2.022 60.150 58.100 0.047 0.000 1.164 8 Y CB -0.630 37.850 38.460 0.034 0.000 0.978 8 Y HN 0.253 nan 8.280 nan 0.000 0.513 9 R N 0.459 121.085 120.500 0.210 0.000 2.083 9 R HA -0.175 4.164 4.340 -0.000 0.000 0.237 9 R C 1.965 178.342 176.300 0.129 0.000 1.137 9 R CA 1.815 57.999 56.100 0.140 0.000 0.951 9 R CB -0.067 30.292 30.300 0.098 0.000 0.851 9 R HN 0.247 nan 8.270 nan 0.000 0.434 10 E N 0.668 120.933 120.200 0.108 0.000 2.077 10 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 10 E C 2.130 178.802 176.600 0.120 0.000 0.989 10 E CA 1.235 57.690 56.400 0.091 0.000 0.800 10 E CB -0.238 29.496 29.700 0.057 0.000 0.746 10 E HN 0.496 nan 8.360 nan 0.000 0.452 11 I N 0.764 121.424 120.570 0.150 0.000 2.179 11 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 11 I C 2.503 178.794 176.117 0.289 0.000 1.088 11 I CA 0.645 62.074 61.300 0.216 0.000 1.357 11 I CB -0.254 37.886 38.000 0.233 0.000 1.051 11 I HN 0.085 nan 8.210 nan 0.000 0.409 12 L N 0.935 122.300 121.223 0.235 0.000 1.994 12 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 12 L C 2.322 179.333 176.870 0.234 0.000 1.071 12 L CA 1.864 56.835 54.840 0.219 0.000 0.745 12 L CB -0.634 41.519 42.059 0.156 0.000 0.892 12 L HN 0.124 nan 8.230 nan 0.000 0.431 13 L N -0.445 120.894 121.223 0.192 0.000 2.079 13 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 13 L C 2.298 179.278 176.870 0.182 0.000 1.081 13 L CA 1.619 56.584 54.840 0.209 0.000 0.752 13 L CB -0.857 41.293 42.059 0.152 0.000 0.896 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 D N -0.820 119.655 120.400 0.125 0.000 2.144 14 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 14 D C 2.186 178.464 176.300 -0.037 0.000 0.978 14 D CA 1.276 55.288 54.000 0.020 0.000 0.833 14 D CB 0.055 40.847 40.800 -0.013 0.000 0.961 14 D HN 0.303 nan 8.370 nan 0.000 0.470 15 H N -1.398 117.724 119.070 0.086 0.000 2.462 15 H HA -0.095 4.461 4.556 -0.000 0.000 0.292 15 H C 1.605 176.997 175.328 0.108 0.000 1.049 15 H CA 1.222 57.323 56.048 0.088 0.000 1.334 15 H CB -0.113 29.710 29.762 0.100 0.000 1.404 15 H HN 0.333 nan 8.280 nan 0.000 0.544 16 Y N 2.300 122.676 120.300 0.127 0.000 2.133 16 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 16 Y C 2.674 178.588 175.900 0.023 0.000 1.134 16 Y CA 1.902 60.044 58.100 0.071 0.000 1.133 16 Y CB -0.528 37.966 38.460 0.056 0.000 0.987 16 Y HN 0.019 nan 8.280 nan 0.000 0.502 17 Q N 0.959 120.480 119.800 -0.466 0.000 2.030 17 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 17 Q C 0.372 176.172 176.000 -0.333 0.000 0.986 17 Q CA 2.258 57.731 55.803 -0.551 0.000 0.843 17 Q CB -0.452 28.122 28.738 -0.274 0.000 0.904 17 Q HN 0.381 nan 8.270 nan 0.000 0.420 18 S N 2.488 118.066 115.700 -0.203 0.000 2.080 18 S HA 0.370 4.840 4.470 -0.000 0.000 0.162 18 S C -2.638 171.900 174.600 -0.103 0.000 1.618 18 S CA -1.176 56.929 58.200 -0.158 0.000 1.200 18 S CB 1.247 64.363 63.200 -0.141 0.000 1.135 18 S HN 0.322 nan 8.310 nan 0.000 0.455 19 P HA 0.192 nan 4.420 nan 0.000 0.265 19 P C -0.204 177.195 177.300 0.164 0.000 1.193 19 P CA -0.356 62.832 63.100 0.145 0.000 0.765 19 P CB 0.717 32.559 31.700 0.237 0.000 0.823 20 R N 2.248 122.904 120.500 0.260 0.000 2.543 20 R HA 0.219 4.559 4.340 -0.000 0.000 0.268 20 R C 0.766 177.240 176.300 0.288 0.000 1.067 20 R CA -0.418 55.810 56.100 0.213 0.000 1.142 20 R CB -0.753 29.670 30.300 0.204 0.000 1.110 20 R HN 0.435 nan 8.270 nan 0.000 0.549 21 N N -0.670 118.130 118.700 0.168 0.000 2.696 21 N HA -0.272 4.467 4.740 -0.000 0.000 0.249 21 N C -1.128 174.391 175.510 0.016 0.000 1.090 21 N CA 0.645 53.766 53.050 0.118 0.000 0.716 21 N CB -1.232 37.349 38.487 0.157 0.000 1.020 21 N HN 0.370 nan 8.380 nan 0.000 0.548 22 F N 0.637 120.445 119.950 -0.236 0.000 2.445 22 F HA 0.606 5.133 4.527 0.000 0.000 0.359 22 F C 1.272 176.868 175.800 -0.340 0.000 1.101 22 F CA 1.090 58.744 58.000 -0.576 0.000 1.177 22 F CB 0.283 38.986 39.000 -0.495 0.000 1.110 22 F HN 0.171 nan 8.300 nan 0.000 0.522 23 G N 3.656 111.879 108.800 -0.961 0.000 2.403 23 G HA2 0.351 4.311 3.960 -0.000 0.000 0.223 23 G HA3 0.351 4.311 3.960 -0.000 0.000 0.223 23 G C -2.113 172.510 174.900 -0.460 0.000 1.287 23 G CA -0.240 44.484 45.100 -0.626 0.000 0.982 23 G HN 0.685 nan 8.290 nan 0.000 0.471 24 V N 0.181 119.934 119.914 -0.268 0.000 3.078 24 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 24 V C -0.424 175.598 176.094 -0.119 0.000 1.138 24 V CA -0.660 61.529 62.300 -0.185 0.000 1.007 24 V CB 1.998 33.727 31.823 -0.156 0.000 1.045 24 V HN 0.727 nan 8.190 nan 0.000 0.432 25 L N 2.941 124.111 121.223 -0.088 0.000 2.556 25 L HA 0.391 4.731 4.340 -0.000 0.000 0.243 25 L C -2.577 174.264 176.870 -0.048 0.000 1.331 25 L CA -1.335 53.469 54.840 -0.061 0.000 0.927 25 L CB 1.241 43.271 42.059 -0.048 0.000 1.219 25 L HN 0.416 nan 8.230 nan 0.000 0.490 26 P HA -0.041 nan 4.420 nan 0.000 0.261 26 P C -0.194 177.089 177.300 -0.029 0.000 1.173 26 P CA 0.436 63.514 63.100 -0.037 0.000 0.760 26 P CB 0.388 32.067 31.700 -0.036 0.000 0.783 27 Q N -1.100 118.685 119.800 -0.024 0.000 2.451 27 Q HA -0.153 4.187 4.340 -0.000 0.000 0.284 27 Q C -0.226 175.763 176.000 -0.018 0.000 1.326 27 Q CA 0.959 56.751 55.803 -0.019 0.000 0.762 27 Q CB -2.341 26.387 28.738 -0.017 0.000 1.160 27 Q HN 0.635 nan 8.270 nan 0.000 0.419 28 A N -0.425 122.383 122.820 -0.020 0.000 2.363 28 A HA 0.514 4.834 4.320 -0.000 0.000 0.270 28 A C 1.494 179.070 177.584 -0.013 0.000 1.121 28 A CA 0.430 52.456 52.037 -0.018 0.000 0.800 28 A CB 0.495 19.481 19.000 -0.022 0.000 1.052 28 A HN 0.288 nan 8.150 nan 0.000 0.493 29 T N 1.610 116.158 114.554 -0.010 0.000 2.721 29 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 29 T C 0.709 175.406 174.700 -0.005 0.000 1.038 29 T CA 2.079 64.175 62.100 -0.006 0.000 1.145 29 T CB -0.377 68.489 68.868 -0.004 0.000 0.858 29 T HN 0.843 nan 8.240 nan 0.000 0.459 30 K N 0.092 120.488 120.400 -0.006 0.000 2.597 30 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 30 K C -1.532 175.064 176.600 -0.006 0.000 0.975 30 K CA -0.885 55.399 56.287 -0.004 0.000 0.867 30 K CB 2.397 34.897 32.500 0.000 0.000 1.465 30 K HN 0.189 nan 8.250 nan 0.000 0.417 31 Q N 0.150 119.948 119.800 -0.004 0.000 2.495 31 Q HA 0.785 5.125 4.340 -0.000 0.000 0.287 31 Q C -1.893 174.108 176.000 0.002 0.000 1.078 31 Q CA -0.840 54.960 55.803 -0.005 0.000 0.793 31 Q CB 2.670 31.403 28.738 -0.009 0.000 1.459 31 Q HN 0.890 nan 8.270 nan 0.000 0.422 32 A N 0.460 123.283 122.820 0.005 0.000 2.577 32 A HA 0.757 5.076 4.320 -0.000 0.000 0.297 32 A C -1.201 176.394 177.584 0.019 0.000 1.060 32 A CA -0.004 52.041 52.037 0.014 0.000 0.697 32 A CB 1.608 20.619 19.000 0.019 0.000 1.281 32 A HN 0.718 nan 8.150 nan 0.000 0.402 33 G N -0.386 108.429 108.800 0.024 0.000 2.481 33 G HA2 0.797 4.757 3.960 -0.000 0.000 0.315 33 G HA3 0.797 4.757 3.960 -0.000 0.000 0.315 33 G C -0.164 174.760 174.900 0.040 0.000 1.231 33 G CA -0.178 44.941 45.100 0.032 0.000 0.968 33 G HN 1.541 nan 8.290 nan 0.000 0.482 34 G N 0.051 108.881 108.800 0.050 0.000 2.642 34 G HA2 0.776 4.735 3.960 -0.000 0.000 0.293 34 G HA3 0.776 4.735 3.960 -0.000 0.000 0.293 34 G C -0.758 174.176 174.900 0.057 0.000 1.341 34 G CA -0.791 44.345 45.100 0.059 0.000 0.916 34 G HN 1.183 nan 8.290 nan 0.000 0.474 35 M N 0.235 119.868 119.600 0.055 0.000 2.323 35 M HA 0.354 4.834 4.480 -0.000 0.000 0.278 35 M C -2.137 174.191 176.300 0.047 0.000 1.069 35 M CA -1.021 54.309 55.300 0.051 0.000 0.950 35 M CB 0.586 33.210 32.600 0.040 0.000 1.879 35 M HN 0.698 nan 8.290 nan 0.000 0.491 36 N N 3.100 121.831 118.700 0.051 0.000 2.531 36 N HA 0.593 5.333 4.740 -0.000 0.000 0.268 36 N C -2.412 173.120 175.510 0.038 0.000 1.023 36 N CA -1.513 51.564 53.050 0.045 0.000 0.896 36 N CB 2.214 40.735 38.487 0.058 0.000 1.233 36 N HN 0.429 nan 8.380 nan 0.000 0.512 37 P HA -0.177 nan 4.420 nan 0.000 0.228 37 P C 1.137 178.452 177.300 0.024 0.000 1.151 37 P CA 0.685 63.800 63.100 0.025 0.000 0.770 37 P CB 0.474 32.186 31.700 0.020 0.000 0.786 38 S N -0.715 115.000 115.700 0.025 0.000 2.359 38 S HA -0.176 4.293 4.470 -0.000 0.000 0.224 38 S C 1.975 176.588 174.600 0.022 0.000 1.035 38 S CA 1.749 59.963 58.200 0.023 0.000 1.018 38 S CB -0.908 62.307 63.200 0.025 0.000 0.876 38 S HN 0.325 nan 8.310 nan 0.000 0.448 39 C N -0.139 119.178 119.300 0.028 0.000 2.935 39 C HA 0.573 5.033 4.460 -0.000 0.000 0.308 39 C C 1.570 176.578 174.990 0.029 0.000 1.263 39 C CA 0.574 59.608 59.018 0.026 0.000 1.738 39 C CB -0.550 27.208 27.740 0.029 0.000 2.237 39 C HN 0.928 nan 8.230 nan 0.000 0.600 40 G N 2.035 110.855 108.800 0.034 0.000 2.140 40 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.211 40 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.211 40 G C -0.689 174.238 174.900 0.046 0.000 1.013 40 G CA 0.238 45.359 45.100 0.036 0.000 0.705 40 G HN 0.562 nan 8.290 nan 0.000 0.508 41 D N 0.519 120.950 120.400 0.052 0.000 2.264 41 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 41 D C 0.601 176.942 176.300 0.068 0.000 1.070 41 D CA 0.364 54.403 54.000 0.065 0.000 0.912 41 D CB 1.038 41.878 40.800 0.067 0.000 1.193 41 D HN 0.488 nan 8.370 nan 0.000 0.427 42 Q N 0.278 120.128 119.800 0.082 0.000 2.331 42 Q HA 0.641 4.981 4.340 -0.000 0.000 0.272 42 Q C -1.248 174.817 176.000 0.108 0.000 1.062 42 Q CA -0.879 54.973 55.803 0.082 0.000 0.806 42 Q CB 2.916 31.698 28.738 0.073 0.000 1.312 42 Q HN 0.149 nan 8.270 nan 0.000 0.431 43 V N 1.183 121.155 119.914 0.096 0.000 2.971 43 V HA 0.427 4.546 4.120 -0.000 0.000 0.309 43 V C -1.129 175.019 176.094 0.089 0.000 1.130 43 V CA -0.867 61.505 62.300 0.120 0.000 0.964 43 V CB 2.448 34.325 31.823 0.091 0.000 1.029 43 V HN 0.743 nan 8.190 nan 0.000 0.427 44 E N 2.089 122.351 120.200 0.104 0.000 2.218 44 E HA 0.645 4.995 4.350 -0.000 0.000 0.263 44 E C -1.576 175.062 176.600 0.063 0.000 0.879 44 E CA -0.590 55.842 56.400 0.053 0.000 0.762 44 E CB 2.731 32.439 29.700 0.014 0.000 1.166 44 E HN 0.391 nan 8.360 nan 0.000 0.415 45 V N 4.310 124.242 119.914 0.031 0.000 2.459 45 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 45 V C -0.299 175.793 176.094 -0.004 0.000 1.029 45 V CA -0.476 61.834 62.300 0.016 0.000 0.874 45 V CB 1.358 33.167 31.823 -0.023 0.000 0.985 45 V HN 0.689 nan 8.190 nan 0.000 0.438 46 M N 5.705 125.299 119.600 -0.009 0.000 2.327 46 M HA 0.722 5.202 4.480 -0.000 0.000 0.298 46 M C -0.962 175.325 176.300 -0.021 0.000 1.065 46 M CA -0.762 54.526 55.300 -0.020 0.000 0.916 46 M CB 2.338 34.918 32.600 -0.033 0.000 1.630 46 M HN 0.531 nan 8.290 nan 0.000 0.442 47 V N 0.751 120.654 119.914 -0.019 0.000 2.823 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 47 V C -1.308 174.778 176.094 -0.014 0.000 1.072 47 V CA -0.976 61.314 62.300 -0.018 0.000 0.937 47 V CB 2.058 33.871 31.823 -0.018 0.000 1.013 47 V HN 0.708 nan 8.190 nan 0.000 0.430 48 L N 4.443 125.659 121.223 -0.012 0.000 2.272 48 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 48 L C -0.105 176.763 176.870 -0.005 0.000 1.045 48 L CA 0.069 54.904 54.840 -0.009 0.000 0.842 48 L CB 0.850 42.904 42.059 -0.009 0.000 1.224 48 L HN 0.607 nan 8.230 nan 0.000 0.430 49 L N 4.008 125.229 121.223 -0.003 0.000 2.352 49 L HA 0.269 4.608 4.340 -0.000 0.000 0.272 49 L C 0.624 177.495 176.870 0.001 0.000 1.109 49 L CA -0.179 54.661 54.840 0.000 0.000 0.952 49 L CB 0.189 42.250 42.059 0.002 0.000 1.314 49 L HN 0.578 nan 8.230 nan 0.000 0.427 50 E N 2.864 123.064 120.200 0.001 0.000 2.467 50 E HA 0.201 4.551 4.350 -0.000 0.000 0.321 50 E C 1.009 177.611 176.600 0.003 0.000 1.388 50 E CA 0.378 56.779 56.400 0.001 0.000 1.508 50 E CB 0.172 29.873 29.700 0.001 0.000 1.250 50 E HN 0.886 nan 8.360 nan 0.000 0.500 51 G N 2.763 111.565 108.800 0.003 0.000 3.299 51 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.251 51 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.251 51 G C 0.423 175.327 174.900 0.006 0.000 1.741 51 G CA 0.102 45.205 45.100 0.005 0.000 1.151 51 G HN 0.530 nan 8.290 nan 0.000 0.561 52 D N 0.071 120.476 120.400 0.008 0.000 2.433 52 D HA 0.412 5.052 4.640 -0.000 0.000 0.211 52 D C 0.844 177.151 176.300 0.011 0.000 1.114 52 D CA 1.018 55.023 54.000 0.010 0.000 0.837 52 D CB 0.591 41.397 40.800 0.010 0.000 0.984 52 D HN 0.554 nan 8.370 nan 0.000 0.505 53 T N 0.474 115.034 114.554 0.010 0.000 2.888 53 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 53 T C 0.213 174.918 174.700 0.008 0.000 1.017 53 T CA -0.686 61.420 62.100 0.011 0.000 1.022 53 T CB 1.790 70.664 68.868 0.010 0.000 1.013 53 T HN 0.016 nan 8.240 nan 0.000 0.465 54 I N 3.125 123.700 120.570 0.008 0.000 2.278 54 I HA 0.171 4.341 4.170 -0.000 0.000 0.300 54 I C 1.657 177.776 176.117 0.002 0.000 1.174 54 I CA -0.431 60.871 61.300 0.003 0.000 1.347 54 I CB 0.119 38.119 38.000 0.001 0.000 1.473 54 I HN 0.823 nan 8.210 nan 0.000 0.595 55 A N 4.506 127.326 122.820 0.001 0.000 1.859 55 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 55 A C 0.950 178.535 177.584 0.000 0.000 1.198 55 A CA 1.698 53.736 52.037 0.001 0.000 0.629 55 A CB -0.105 18.895 19.000 -0.000 0.000 0.830 55 A HN 0.623 nan 8.150 nan 0.000 0.446 56 D N -3.026 117.372 120.400 -0.004 0.000 2.570 56 D HA 0.679 5.318 4.640 -0.000 0.000 0.244 56 D C -1.217 175.078 176.300 -0.009 0.000 1.178 56 D CA -0.287 53.710 54.000 -0.004 0.000 0.881 56 D CB 1.736 42.532 40.800 -0.007 0.000 1.453 56 D HN 0.280 nan 8.370 nan 0.000 0.447 57 I N 0.290 120.856 120.570 -0.006 0.000 2.842 57 I HA 0.504 4.674 4.170 -0.000 0.000 0.297 57 I C -1.712 174.413 176.117 0.013 0.000 1.380 57 I CA -0.495 60.801 61.300 -0.007 0.000 1.018 57 I CB 1.454 39.441 38.000 -0.022 0.000 1.311 57 I HN 0.347 nan 8.210 nan 0.000 0.439 58 R N 5.427 125.935 120.500 0.014 0.000 2.739 58 R HA 0.573 4.913 4.340 -0.000 0.000 0.271 58 R C -1.843 174.497 176.300 0.067 0.000 1.010 58 R CA -0.677 55.433 56.100 0.017 0.000 0.897 58 R CB 2.541 32.783 30.300 -0.096 0.000 1.236 58 R HN 0.552 nan 8.270 nan 0.000 0.466 59 F N -0.963 118.920 119.950 -0.112 0.000 2.576 59 F HA 0.617 5.143 4.527 -0.001 0.000 0.313 59 F C -0.690 174.991 175.800 -0.199 0.000 1.078 59 F CA -0.894 57.043 58.000 -0.105 0.000 0.921 59 F CB 1.765 40.742 39.000 -0.038 0.000 1.232 59 F HN 0.092 nan 8.300 nan 0.000 0.459 60 Q N 1.270 121.019 119.800 -0.086 0.000 2.873 60 Q HA 0.755 5.094 4.340 -0.000 0.000 0.297 60 Q C -0.367 175.714 176.000 0.135 0.000 1.064 60 Q CA -0.441 55.240 55.803 -0.203 0.000 0.816 60 Q CB 1.919 30.529 28.738 -0.212 0.000 1.481 60 Q HN 1.402 nan 8.270 nan 0.000 0.488 61 G N 0.793 109.671 108.800 0.131 0.000 2.675 61 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 61 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 61 G C -1.210 173.837 174.900 0.244 0.000 1.215 61 G CA -0.785 44.420 45.100 0.175 0.000 0.777 61 G HN 0.343 nan 8.290 nan 0.000 0.638 62 Q N -0.097 119.804 119.800 0.169 0.000 2.245 62 Q HA 0.709 5.049 4.340 -0.000 0.000 0.256 62 Q C 0.503 176.580 176.000 0.128 0.000 0.942 62 Q CA -0.214 55.679 55.803 0.151 0.000 0.896 62 Q CB 2.144 30.946 28.738 0.107 0.000 1.272 62 Q HN 1.473 nan 8.270 nan 0.000 0.442 63 G N -0.009 108.866 108.800 0.125 0.000 2.548 63 G HA2 0.395 4.355 3.960 -0.000 0.000 0.301 63 G HA3 0.395 4.355 3.960 -0.000 0.000 0.301 63 G C -0.426 174.527 174.900 0.089 0.000 1.349 63 G CA -0.668 44.492 45.100 0.101 0.000 0.792 63 G HN 0.871 nan 8.290 nan 0.000 0.481 64 C N -0.784 118.555 119.300 0.064 0.000 2.713 64 C HA 0.687 5.147 4.460 -0.000 0.000 0.330 64 C C 2.475 177.489 174.990 0.040 0.000 1.416 64 C CA 0.539 59.578 59.018 0.036 0.000 2.351 64 C CB 0.374 28.119 27.740 0.008 0.000 2.388 64 C HN 1.537 nan 8.230 nan 0.000 0.729 65 A N 0.290 123.077 122.820 -0.055 0.000 1.902 65 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 65 A C 2.101 179.677 177.584 -0.013 0.000 1.181 65 A CA 1.915 53.871 52.037 -0.135 0.000 0.623 65 A CB -0.806 17.799 19.000 -0.660 0.000 0.818 65 A HN 0.862 nan 8.150 nan 0.000 0.443 66 I N -0.876 119.679 120.570 -0.025 0.000 2.179 66 I HA -0.210 3.959 4.170 -0.000 0.000 0.242 66 I C 2.825 178.972 176.117 0.050 0.000 1.088 66 I CA 1.539 62.852 61.300 0.023 0.000 1.357 66 I CB -0.309 37.703 38.000 0.020 0.000 1.051 66 I HN 0.406 nan 8.210 nan 0.000 0.409 67 S N 0.043 115.772 115.700 0.047 0.000 2.382 67 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 67 S C 2.039 176.646 174.600 0.011 0.000 1.027 67 S CA 2.193 60.415 58.200 0.037 0.000 0.991 67 S CB -0.282 62.952 63.200 0.057 0.000 0.823 67 S HN 0.429 nan 8.310 nan 0.000 0.469 68 T N 1.947 116.552 114.554 0.086 0.000 2.701 68 T HA 0.059 4.408 4.350 -0.000 0.000 0.263 68 T C 2.119 176.872 174.700 0.089 0.000 1.040 68 T CA 1.324 63.512 62.100 0.146 0.000 1.147 68 T CB -0.791 68.221 68.868 0.239 0.000 0.865 68 T HN 0.514 nan 8.240 nan 0.000 0.426 69 A N 1.117 124.019 122.820 0.136 0.000 1.883 69 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 69 A C 2.572 180.159 177.584 0.004 0.000 1.186 69 A CA 2.267 54.389 52.037 0.141 0.000 0.624 69 A CB -1.247 17.859 19.000 0.176 0.000 0.822 69 A HN 0.435 nan 8.150 nan 0.000 0.444 70 S N -0.396 115.294 115.700 -0.017 0.000 2.359 70 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 70 S C 2.201 176.622 174.600 -0.299 0.000 1.038 70 S CA 1.935 60.096 58.200 -0.066 0.000 1.051 70 S CB -0.579 62.640 63.200 0.032 0.000 0.944 70 S HN 0.937 nan 8.310 nan 0.000 0.433 71 A N 0.116 122.658 122.820 -0.463 0.000 2.019 71 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 71 A C 2.356 179.443 177.584 -0.828 0.000 1.164 71 A CA 2.096 53.613 52.037 -0.867 0.000 0.644 71 A CB -1.087 17.098 19.000 -1.358 0.000 0.805 71 A HN 0.594 nan 8.150 nan 0.000 0.449 72 S N -0.409 115.031 115.700 -0.433 0.000 2.335 72 S HA -0.055 4.415 4.470 -0.000 0.000 0.217 72 S C 1.917 176.469 174.600 -0.079 0.000 1.032 72 S CA 1.233 59.438 58.200 0.007 0.000 0.985 72 S CB -0.480 62.922 63.200 0.336 0.000 0.896 72 S HN 0.495 nan 8.310 nan 0.000 0.445 73 L N 1.478 122.557 121.223 -0.240 0.000 2.129 73 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 73 L C 2.863 179.612 176.870 -0.201 0.000 1.087 73 L CA 1.375 56.021 54.840 -0.322 0.000 0.757 73 L CB -0.500 41.395 42.059 -0.272 0.000 0.896 73 L HN 0.462 nan 8.230 nan 0.000 0.434 74 M N 0.277 119.675 119.600 -0.337 0.000 2.059 74 M HA -0.195 4.284 4.480 -0.000 0.000 0.259 74 M C 2.566 178.610 176.300 -0.426 0.000 1.072 74 M CA 2.822 57.763 55.300 -0.598 0.000 1.117 74 M CB -0.822 31.078 32.600 -1.166 0.000 1.320 74 M HN 0.438 nan 8.290 nan 0.000 0.408 75 T N -1.570 112.797 114.554 -0.312 0.000 2.759 75 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 75 T C 1.694 176.363 174.700 -0.053 0.000 1.042 75 T CA 1.644 63.657 62.100 -0.143 0.000 1.140 75 T CB -0.663 68.206 68.868 0.001 0.000 0.864 75 T HN 0.518 nan 8.240 nan 0.000 0.455 76 E N 1.371 121.561 120.200 -0.016 0.000 2.150 76 E HA 0.051 4.400 4.350 -0.000 0.000 0.193 76 E C 2.475 179.089 176.600 0.024 0.000 0.985 76 E CA 0.966 57.386 56.400 0.034 0.000 0.814 76 E CB -0.238 29.515 29.700 0.088 0.000 0.752 76 E HN 0.717 nan 8.360 nan 0.000 0.466 77 A N 0.493 123.317 122.820 0.007 0.000 2.123 77 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 77 A C 2.117 179.735 177.584 0.056 0.000 1.152 77 A CA 0.509 52.578 52.037 0.055 0.000 0.728 77 A CB 0.305 19.375 19.000 0.116 0.000 0.814 77 A HN 0.078 nan 8.150 nan 0.000 0.464 78 V N -0.591 119.325 119.914 0.003 0.000 3.455 78 V HA 0.079 4.199 4.120 -0.000 0.000 0.250 78 V C 1.046 177.141 176.094 0.000 0.000 1.230 78 V CA 0.169 62.472 62.300 0.004 0.000 1.105 78 V CB -0.174 31.614 31.823 -0.057 0.000 0.850 78 V HN 0.483 nan 8.190 nan 0.000 0.461 79 K N 1.080 121.476 120.400 -0.006 0.000 2.484 79 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 79 K C 1.177 177.784 176.600 0.013 0.000 1.013 79 K CA 1.075 57.363 56.287 0.002 0.000 1.029 79 K CB 0.224 32.729 32.500 0.008 0.000 0.902 79 K HN 0.462 nan 8.250 nan 0.000 0.481 80 G N 2.817 111.623 108.800 0.011 0.000 2.162 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 80 G C -0.349 174.562 174.900 0.018 0.000 0.976 80 G CA 0.315 45.424 45.100 0.014 0.000 0.655 80 G HN 0.541 nan 8.290 nan 0.000 0.533 81 K N 0.329 120.741 120.400 0.021 0.000 2.123 81 K HA 0.559 4.878 4.320 -0.000 0.000 0.248 81 K C 0.606 177.221 176.600 0.024 0.000 0.969 81 K CA -0.928 55.375 56.287 0.026 0.000 0.882 81 K CB 0.928 33.450 32.500 0.037 0.000 1.080 81 K HN 0.062 nan 8.250 nan 0.000 0.441 82 K N 0.945 121.360 120.400 0.026 0.000 2.380 82 K HA 0.035 4.355 4.320 -0.000 0.000 0.267 82 K C 1.478 178.095 176.600 0.029 0.000 0.990 82 K CA -0.009 56.292 56.287 0.024 0.000 0.946 82 K CB 0.537 33.050 32.500 0.022 0.000 0.937 82 K HN 0.223 nan 8.250 nan 0.000 0.491 83 V N 2.184 122.113 119.914 0.026 0.000 2.252 83 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 83 V C 2.323 178.440 176.094 0.039 0.000 1.056 83 V CA 2.531 64.849 62.300 0.030 0.000 1.022 83 V CB -0.827 31.011 31.823 0.025 0.000 0.641 83 V HN 0.925 nan 8.190 nan 0.000 0.445 84 A N -0.502 122.338 122.820 0.033 0.000 1.940 84 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 84 A C 2.166 179.774 177.584 0.040 0.000 1.176 84 A CA 2.039 54.096 52.037 0.034 0.000 0.631 84 A CB -0.520 18.496 19.000 0.026 0.000 0.814 84 A HN 0.673 nan 8.150 nan 0.000 0.446 85 E N -0.238 119.986 120.200 0.040 0.000 2.058 85 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 85 E C 2.362 179.002 176.600 0.068 0.000 0.997 85 E CA 1.004 57.431 56.400 0.045 0.000 0.801 85 E CB -0.337 29.387 29.700 0.042 0.000 0.746 85 E HN 0.632 nan 8.360 nan 0.000 0.450 86 A N 1.445 124.313 122.820 0.080 0.000 1.883 86 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 86 A C 2.236 179.917 177.584 0.162 0.000 1.186 86 A CA 1.188 53.303 52.037 0.130 0.000 0.624 86 A CB -0.715 18.344 19.000 0.097 0.000 0.822 86 A HN 0.135 nan 8.150 nan 0.000 0.444 87 L N -0.636 120.653 121.223 0.109 0.000 2.141 87 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 87 L C 2.577 179.480 176.870 0.054 0.000 1.094 87 L CA 1.054 55.951 54.840 0.094 0.000 0.763 87 L CB -0.617 41.483 42.059 0.068 0.000 0.908 87 L HN 0.378 nan 8.230 nan 0.000 0.437 88 E N 0.466 120.692 120.200 0.042 0.000 2.077 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 88 E C 2.368 178.961 176.600 -0.012 0.000 0.989 88 E CA 1.153 57.562 56.400 0.014 0.000 0.800 88 E CB -0.205 29.507 29.700 0.019 0.000 0.746 88 E HN 0.502 nan 8.360 nan 0.000 0.452 89 L N 0.630 121.859 121.223 0.011 0.000 2.093 89 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 89 L C 2.704 179.413 176.870 -0.268 0.000 1.085 89 L CA 0.862 55.674 54.840 -0.046 0.000 0.755 89 L CB -0.346 41.766 42.059 0.087 0.000 0.904 89 L HN 0.079 nan 8.230 nan 0.000 0.435 90 S N -0.194 115.392 115.700 -0.190 0.000 2.368 90 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 90 S C 2.208 176.643 174.600 -0.275 0.000 1.030 90 S CA 1.383 59.358 58.200 -0.374 0.000 0.999 90 S CB -0.135 63.130 63.200 0.108 0.000 0.844 90 S HN 0.319 nan 8.310 nan 0.000 0.459 91 R N 0.592 121.017 120.500 -0.125 0.000 2.073 91 R HA -0.054 4.285 4.340 -0.000 0.000 0.234 91 R C 2.276 178.501 176.300 -0.125 0.000 1.134 91 R CA 1.640 57.685 56.100 -0.092 0.000 0.952 91 R CB -0.236 30.037 30.300 -0.045 0.000 0.850 91 R HN 0.359 nan 8.270 nan 0.000 0.433 92 K N -0.427 119.898 120.400 -0.126 0.000 2.063 92 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 92 K C 1.939 178.431 176.600 -0.179 0.000 1.048 92 K CA 1.722 57.934 56.287 -0.125 0.000 0.928 92 K CB -0.322 32.124 32.500 -0.090 0.000 0.713 92 K HN 0.151 nan 8.250 nan 0.000 0.442 93 F N 2.417 122.109 119.950 -0.430 0.000 2.113 93 F HA -0.207 4.320 4.527 -0.001 0.000 0.297 93 F C 2.277 177.826 175.800 -0.418 0.000 1.103 93 F CA 1.522 59.205 58.000 -0.528 0.000 1.248 93 F CB -0.083 38.288 39.000 -1.049 0.000 0.999 93 F HN 0.001 nan 8.300 nan 0.000 0.475 94 Q N 0.109 119.759 119.800 -0.250 0.000 2.124 94 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 94 Q C 2.436 178.304 176.000 -0.219 0.000 0.977 94 Q CA 1.426 57.102 55.803 -0.211 0.000 0.850 94 Q CB -0.552 28.116 28.738 -0.117 0.000 0.901 94 Q HN 0.548 nan 8.270 nan 0.000 0.429 95 A N 1.101 123.806 122.820 -0.191 0.000 1.940 95 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 95 A C 2.022 179.488 177.584 -0.197 0.000 1.176 95 A CA 1.562 53.506 52.037 -0.155 0.000 0.631 95 A CB -0.549 18.378 19.000 -0.122 0.000 0.814 95 A HN 0.461 nan 8.150 nan 0.000 0.446 96 M N 0.248 119.676 119.600 -0.287 0.000 2.077 96 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 96 M C 2.095 178.194 176.300 -0.335 0.000 1.070 96 M CA 2.515 57.625 55.300 -0.317 0.000 1.125 96 M CB -0.210 32.144 32.600 -0.409 0.000 1.339 96 M HN 0.371 nan 8.290 nan 0.000 0.409 97 V N -2.235 117.402 119.914 -0.462 0.000 2.446 97 V HA -0.040 4.079 4.120 -0.000 0.000 0.244 97 V C 2.002 177.977 176.094 -0.200 0.000 1.039 97 V CA 1.190 63.277 62.300 -0.355 0.000 1.045 97 V CB -1.116 30.435 31.823 -0.452 0.000 0.681 97 V HN 0.379 nan 8.190 nan 0.000 0.459 98 V N 0.923 120.735 119.914 -0.170 0.000 2.255 98 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 98 V C 2.606 178.654 176.094 -0.077 0.000 1.038 98 V CA 2.336 64.584 62.300 -0.087 0.000 1.008 98 V CB -0.814 30.980 31.823 -0.048 0.000 0.645 98 V HN 0.518 nan 8.190 nan 0.000 0.449 99 E N 0.222 120.369 120.200 -0.087 0.000 2.481 99 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 99 E C 1.492 178.044 176.600 -0.079 0.000 1.047 99 E CA 0.616 56.974 56.400 -0.071 0.000 0.867 99 E CB -0.045 29.617 29.700 -0.063 0.000 0.858 99 E HN 0.627 nan 8.360 nan 0.000 0.513 100 G N 0.620 109.356 108.800 -0.105 0.000 2.249 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 100 G C 0.350 175.194 174.900 -0.094 0.000 1.036 100 G CA 0.170 45.208 45.100 -0.104 0.000 0.824 100 G HN 0.494 nan 8.290 nan 0.000 0.504 101 A N -0.132 122.627 122.820 -0.101 0.000 2.332 101 A HA 0.731 5.050 4.320 -0.000 0.000 0.258 101 A C -1.472 176.056 177.584 -0.093 0.000 1.087 101 A CA -1.115 50.870 52.037 -0.086 0.000 0.802 101 A CB 0.378 19.329 19.000 -0.082 0.000 1.042 101 A HN 0.185 nan 8.150 nan 0.000 0.489 102 P HA 0.119 nan 4.420 nan 0.000 0.261 102 P C -2.262 174.987 177.300 -0.085 0.000 1.203 102 P CA -0.354 62.703 63.100 -0.072 0.000 0.767 102 P CB -0.135 31.534 31.700 -0.052 0.000 0.785 103 P HA -0.076 nan 4.420 nan 0.000 0.262 103 P C -0.238 177.014 177.300 -0.080 0.000 1.182 103 P CA 0.366 63.395 63.100 -0.118 0.000 0.761 103 P CB 0.652 32.267 31.700 -0.142 0.000 0.795 104 D N 4.674 125.029 120.400 -0.076 0.000 2.358 104 D HA 0.057 4.696 4.640 -0.000 0.000 0.258 104 D C -1.385 174.900 176.300 -0.026 0.000 1.223 104 D CA -1.881 52.091 54.000 -0.046 0.000 0.886 104 D CB 0.766 41.539 40.800 -0.045 0.000 1.120 104 D HN 0.133 nan 8.370 nan 0.000 0.482 105 P HA -0.118 nan 4.420 nan 0.000 0.219 105 P C 1.064 178.380 177.300 0.026 0.000 1.144 105 P CA 1.088 64.197 63.100 0.014 0.000 0.806 105 P CB 0.235 31.945 31.700 0.018 0.000 0.771 106 T N -0.985 113.579 114.554 0.016 0.000 3.025 106 T HA -0.043 4.306 4.350 -0.000 0.000 0.270 106 T C 1.465 176.186 174.700 0.035 0.000 1.126 106 T CA 0.698 62.812 62.100 0.024 0.000 1.105 106 T CB -0.671 68.205 68.868 0.014 0.000 0.884 106 T HN 0.154 nan 8.240 nan 0.000 0.522 107 L N 0.230 121.472 121.223 0.031 0.000 2.376 107 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 107 L C 2.068 178.989 176.870 0.085 0.000 1.133 107 L CA 0.358 55.229 54.840 0.052 0.000 0.816 107 L CB -1.091 40.986 42.059 0.029 0.000 0.933 107 L HN 0.452 nan 8.230 nan 0.000 0.449 108 G N 0.659 109.513 108.800 0.090 0.000 2.634 108 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.309 108 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.309 108 G C 0.577 175.587 174.900 0.183 0.000 1.265 108 G CA 0.503 45.679 45.100 0.126 0.000 0.998 108 G HN 0.265 nan 8.290 nan 0.000 0.551 109 D N 0.459 120.968 120.400 0.181 0.000 2.203 109 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 109 D C 2.600 179.001 176.300 0.167 0.000 0.997 109 D CA 1.383 55.513 54.000 0.216 0.000 0.863 109 D CB -0.281 40.594 40.800 0.126 0.000 0.928 109 D HN 0.425 nan 8.370 nan 0.000 0.458 110 L N 0.174 121.480 121.223 0.139 0.000 2.263 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 110 L C 2.257 179.174 176.870 0.079 0.000 1.111 110 L CA 0.422 55.370 54.840 0.180 0.000 0.773 110 L CB -0.425 41.800 42.059 0.277 0.000 0.906 110 L HN 0.103 nan 8.230 nan 0.000 0.439 111 L N -0.274 120.916 121.223 -0.054 0.000 2.450 111 L HA -0.157 4.183 4.340 -0.000 0.000 0.224 111 L C 2.756 179.338 176.870 -0.480 0.000 1.149 111 L CA 0.544 55.204 54.840 -0.300 0.000 0.816 111 L CB -0.741 41.070 42.059 -0.413 0.000 0.932 111 L HN 0.256 nan 8.230 nan 0.000 0.449 112 A N 0.136 122.792 122.820 -0.273 0.000 2.019 112 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 112 A C 2.062 179.600 177.584 -0.077 0.000 1.164 112 A CA 1.221 53.177 52.037 -0.134 0.000 0.644 112 A CB -0.371 18.701 19.000 0.121 0.000 0.805 112 A HN 0.454 nan 8.150 nan 0.000 0.449 113 L N -0.599 120.600 121.223 -0.041 0.000 2.628 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.229 113 L C 2.299 179.088 176.870 -0.135 0.000 1.137 113 L CA 0.558 55.387 54.840 -0.019 0.000 0.909 113 L CB -0.186 41.958 42.059 0.140 0.000 1.137 113 L HN 0.643 nan 8.230 nan 0.000 0.470 114 Q N 1.118 120.800 119.800 -0.197 0.000 2.173 114 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 114 Q C 2.019 177.920 176.000 -0.164 0.000 0.989 114 Q CA 2.110 57.781 55.803 -0.220 0.000 0.872 114 Q CB -0.253 28.346 28.738 -0.231 0.000 0.909 114 Q HN 0.468 nan 8.270 nan 0.000 0.420 115 G N -0.127 108.600 108.800 -0.122 0.000 2.498 115 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 115 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 115 G C 1.300 176.153 174.900 -0.078 0.000 1.119 115 G CA 0.710 45.759 45.100 -0.085 0.000 0.766 115 G HN 0.303 nan 8.290 nan 0.000 0.552 116 V N 1.146 121.007 119.914 -0.089 0.000 2.759 116 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 116 V C 3.139 179.181 176.094 -0.087 0.000 1.080 116 V CA 1.471 63.727 62.300 -0.073 0.000 1.101 116 V CB -0.511 31.274 31.823 -0.062 0.000 0.698 116 V HN 0.449 nan 8.190 nan 0.000 0.477 117 A N 0.253 123.001 122.820 -0.119 0.000 2.070 117 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 117 A C 2.126 179.664 177.584 -0.076 0.000 1.159 117 A CA 1.882 53.851 52.037 -0.113 0.000 0.656 117 A CB -0.325 18.595 19.000 -0.134 0.000 0.800 117 A HN 0.446 nan 8.150 nan 0.000 0.453 118 K N -0.250 120.111 120.400 -0.065 0.000 2.404 118 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 118 K C -0.223 176.355 176.600 -0.037 0.000 1.023 118 K CA 0.276 56.535 56.287 -0.047 0.000 1.094 118 K CB -0.357 32.117 32.500 -0.043 0.000 0.841 118 K HN 0.400 nan 8.250 nan 0.000 0.523 119 L N 1.328 122.529 121.223 -0.037 0.000 2.445 119 L HA 0.359 4.699 4.340 -0.000 0.000 0.252 119 L C -2.011 174.847 176.870 -0.020 0.000 1.105 119 L CA -1.817 53.008 54.840 -0.025 0.000 0.943 119 L CB 1.484 43.530 42.059 -0.023 0.000 1.277 119 L HN -0.116 nan 8.230 nan 0.000 0.465 120 P HA -0.234 nan 4.420 nan 0.000 0.217 120 P C 1.510 178.809 177.300 -0.002 0.000 1.151 120 P CA 1.392 64.486 63.100 -0.012 0.000 0.849 120 P CB 0.399 32.092 31.700 -0.011 0.000 0.787 121 A N -1.115 121.704 122.820 -0.002 0.000 2.168 121 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 121 A C 1.750 179.340 177.584 0.010 0.000 1.152 121 A CA 1.095 53.135 52.037 0.005 0.000 0.716 121 A CB -0.430 18.571 19.000 0.002 0.000 0.794 121 A HN 0.021 nan 8.150 nan 0.000 0.465 122 R N -1.128 119.376 120.500 0.008 0.000 2.508 122 R HA 0.224 4.564 4.340 -0.000 0.000 0.300 122 R C 1.333 177.649 176.300 0.027 0.000 0.970 122 R CA 0.294 56.404 56.100 0.015 0.000 1.102 122 R CB -0.699 29.604 30.300 0.005 0.000 1.246 122 R HN 0.343 nan 8.270 nan 0.000 0.539 123 V N 1.486 121.413 119.914 0.021 0.000 2.343 123 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 123 V C 2.092 178.230 176.094 0.073 0.000 1.051 123 V CA 1.798 64.114 62.300 0.027 0.000 1.036 123 V CB -0.265 31.564 31.823 0.010 0.000 0.654 123 V HN 0.263 nan 8.190 nan 0.000 0.451 124 K N -0.926 119.523 120.400 0.081 0.000 2.211 124 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 124 K C 2.183 178.854 176.600 0.119 0.000 1.050 124 K CA 1.465 57.823 56.287 0.118 0.000 0.945 124 K CB -0.439 32.120 32.500 0.098 0.000 0.732 124 K HN 0.488 nan 8.250 nan 0.000 0.451 125 C N 0.576 119.930 119.300 0.090 0.000 2.432 125 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 125 C C 2.896 177.951 174.990 0.108 0.000 1.249 125 C CA 1.075 60.143 59.018 0.083 0.000 1.725 125 C CB -0.816 26.959 27.740 0.058 0.000 2.028 125 C HN 0.544 nan 8.230 nan 0.000 0.477 126 A N 0.839 123.746 122.820 0.147 0.000 1.930 126 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 126 A C 2.237 180.029 177.584 0.348 0.000 1.176 126 A CA 2.135 54.322 52.037 0.251 0.000 0.632 126 A CB -0.982 18.207 19.000 0.315 0.000 0.819 126 A HN 0.668 nan 8.150 nan 0.000 0.445 127 T N -2.366 112.354 114.554 0.278 0.000 3.055 127 T HA 0.012 4.362 4.350 -0.000 0.000 0.265 127 T C 1.667 176.442 174.700 0.124 0.000 1.111 127 T CA 0.988 63.210 62.100 0.204 0.000 1.118 127 T CB -0.326 68.567 68.868 0.041 0.000 0.909 127 T HN 0.117 nan 8.240 nan 0.000 0.501 128 L N 2.176 123.503 121.223 0.173 0.000 1.990 128 L HA 0.057 4.397 4.340 -0.000 0.000 0.213 128 L C 2.893 179.811 176.870 0.081 0.000 1.072 128 L CA 2.061 57.004 54.840 0.171 0.000 0.755 128 L CB -1.281 40.849 42.059 0.118 0.000 0.889 128 L HN 0.358 nan 8.230 nan 0.000 0.432 129 A N -1.540 121.255 122.820 -0.043 0.000 1.940 129 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 129 A C 2.036 179.458 177.584 -0.271 0.000 1.176 129 A CA 1.959 53.861 52.037 -0.224 0.000 0.631 129 A CB -1.312 17.411 19.000 -0.460 0.000 0.814 129 A HN 0.679 nan 8.150 nan 0.000 0.446 130 W N -0.993 120.188 121.300 -0.199 0.000 2.418 130 W HA -0.043 4.616 4.660 -0.001 0.000 0.292 130 W C 2.299 178.751 176.519 -0.113 0.000 1.213 130 W CA 1.401 58.619 57.345 -0.211 0.000 1.283 130 W CB -0.543 28.738 29.460 -0.299 0.000 1.119 130 W HN 0.538 nan 8.180 nan 0.000 0.542 131 H N -0.790 118.399 119.070 0.198 0.000 2.389 131 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 131 H C 2.272 177.641 175.328 0.068 0.000 1.081 131 H CA 1.334 57.456 56.048 0.122 0.000 1.345 131 H CB -0.248 29.573 29.762 0.097 0.000 1.393 131 H HN 0.132 nan 8.280 nan 0.000 0.520 132 A N 0.853 123.764 122.820 0.153 0.000 1.898 132 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 132 A C 2.221 179.825 177.584 0.034 0.000 1.181 132 A CA 1.271 53.350 52.037 0.070 0.000 0.620 132 A CB -0.643 18.374 19.000 0.028 0.000 0.819 132 A HN 0.347 nan 8.150 nan 0.000 0.442 133 L N 0.287 121.505 121.223 -0.009 0.000 2.012 133 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 133 L C 2.122 179.016 176.870 0.039 0.000 1.073 133 L CA 2.524 57.345 54.840 -0.032 0.000 0.748 133 L CB -0.740 41.245 42.059 -0.123 0.000 0.891 133 L HN 0.527 nan 8.230 nan 0.000 0.431 134 E N -0.611 119.647 120.200 0.098 0.000 2.110 134 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 134 E C 2.045 178.692 176.600 0.079 0.000 0.988 134 E CA 1.446 57.911 56.400 0.108 0.000 0.804 134 E CB -0.079 29.714 29.700 0.155 0.000 0.745 134 E HN 0.658 nan 8.360 nan 0.000 0.458 135 E N 0.354 120.599 120.200 0.075 0.000 2.107 135 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 135 E C 2.046 178.667 176.600 0.035 0.000 0.982 135 E CA 0.717 57.149 56.400 0.052 0.000 0.809 135 E CB -0.022 29.708 29.700 0.049 0.000 0.756 135 E HN 0.187 nan 8.360 nan 0.000 0.459 136 A N 1.667 124.504 122.820 0.028 0.000 1.832 136 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 136 A C 1.296 178.890 177.584 0.017 0.000 1.200 136 A CA 0.546 52.593 52.037 0.015 0.000 0.610 136 A CB -0.768 18.234 19.000 0.004 0.000 0.842 136 A HN 0.127 nan 8.150 nan 0.000 0.444 137 L N 0.973 122.208 121.223 0.020 0.000 2.654 137 L HA 0.124 4.463 4.340 -0.000 0.000 0.271 137 L C 0.630 177.516 176.870 0.027 0.000 1.169 137 L CA 0.400 55.253 54.840 0.023 0.000 0.947 137 L CB -0.292 41.785 42.059 0.030 0.000 1.232 137 L HN 0.462 nan 8.230 nan 0.000 0.486 138 R N 0.000 120.512 120.500 0.021 0.000 2.786 138 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 138 R CA 0.000 56.112 56.100 0.020 0.000 0.921 138 R CB 0.000 30.312 30.300 0.019 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535