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 1hmp_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YCNDQSTGDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.066 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 5 P HA 0.357 nan 4.420 nan 0.000 0.261 5 P C 1.030 178.290 177.300 -0.066 0.000 1.352 5 P CA 0.780 63.843 63.100 -0.060 0.000 0.891 5 P CB -0.303 31.367 31.700 -0.050 0.000 1.383 6 G N 0.435 109.183 108.800 -0.088 0.000 2.645 6 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 6 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 6 G C -0.473 174.330 174.900 -0.161 0.000 1.322 6 G CA -0.351 44.658 45.100 -0.151 0.000 0.898 6 G HN 0.127 nan 8.290 nan 0.000 0.573 7 V N 0.518 120.276 119.914 -0.260 0.000 2.455 7 V HA 0.402 4.523 4.120 0.000 0.000 0.273 7 V C 1.095 177.177 176.094 -0.020 0.000 1.045 7 V CA -0.393 61.812 62.300 -0.158 0.000 0.976 7 V CB 1.040 32.711 31.823 -0.252 0.000 0.993 7 V HN 0.745 nan 8.190 nan 0.000 0.475 8 V N 6.908 126.808 119.914 -0.023 0.000 2.546 8 V HA 0.354 4.474 4.120 0.000 0.000 0.284 8 V C 0.239 176.320 176.094 -0.021 0.000 1.050 8 V CA -0.148 62.145 62.300 -0.011 0.000 0.981 8 V CB 1.485 33.294 31.823 -0.023 0.000 0.990 8 V HN 0.684 nan 8.190 nan 0.000 0.474 9 I N 4.700 125.251 120.570 -0.032 0.000 2.555 9 I HA 0.194 4.364 4.170 0.000 0.000 0.275 9 I C 0.681 176.762 176.117 -0.060 0.000 1.082 9 I CA -0.253 60.991 61.300 -0.093 0.000 1.167 9 I CB 1.299 39.185 38.000 -0.191 0.000 1.312 9 I HN 0.760 nan 8.210 nan 0.000 0.493 10 S N 2.581 118.254 115.700 -0.045 0.000 2.553 10 S HA -0.088 4.382 4.470 0.000 0.000 0.293 10 S C 1.044 175.647 174.600 0.004 0.000 1.296 10 S CA -0.080 58.109 58.200 -0.019 0.000 1.046 10 S CB 0.666 63.851 63.200 -0.024 0.000 0.810 10 S HN 0.558 nan 8.310 nan 0.000 0.505 11 D N 1.865 122.278 120.400 0.020 0.000 2.239 11 D HA -0.179 4.461 4.640 0.000 0.000 0.202 11 D C 1.226 177.554 176.300 0.047 0.000 0.993 11 D CA 1.921 55.946 54.000 0.042 0.000 0.874 11 D CB -0.291 40.526 40.800 0.029 0.000 0.922 11 D HN 0.944 nan 8.370 nan 0.000 0.464 12 D N 0.335 120.749 120.400 0.024 0.000 2.340 12 D HA -0.074 4.566 4.640 0.000 0.000 0.220 12 D C 0.665 176.978 176.300 0.020 0.000 1.039 12 D CA 0.010 54.022 54.000 0.020 0.000 0.866 12 D CB -0.285 40.519 40.800 0.006 0.000 0.913 12 D HN -0.149 nan 8.370 nan 0.000 0.523 13 E N 1.702 121.910 120.200 0.013 0.000 2.529 13 E HA -0.000 4.350 4.350 0.000 0.000 0.259 13 E C -1.469 175.174 176.600 0.072 0.000 0.966 13 E CA -1.246 55.138 56.400 -0.027 0.000 0.937 13 E CB 1.181 30.788 29.700 -0.154 0.000 0.923 13 E HN 0.146 nan 8.360 nan 0.000 0.468 14 P HA 0.167 nan 4.420 nan 0.000 0.261 14 P C 0.586 177.949 177.300 0.105 0.000 1.268 14 P CA 0.690 63.827 63.100 0.062 0.000 0.833 14 P CB 0.593 32.294 31.700 0.002 0.000 1.231 15 G N 0.295 109.114 108.800 0.032 0.000 2.509 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.259 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.259 15 G C -1.142 173.572 174.900 -0.309 0.000 1.169 15 G CA -0.314 44.789 45.100 0.005 0.000 0.953 15 G HN 0.223 nan 8.290 nan 0.000 0.563 16 Y N 1.291 121.682 120.300 0.150 0.000 2.571 16 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 16 Y C -0.305 175.684 175.900 0.149 0.000 1.076 16 Y CA -0.438 57.758 58.100 0.159 0.000 1.029 16 Y CB 1.743 40.362 38.460 0.265 0.000 1.308 16 Y HN 0.736 nan 8.280 nan 0.000 0.461 17 D N 1.608 122.185 120.400 0.294 0.000 2.313 17 D HA 0.123 4.763 4.640 0.000 0.000 0.247 17 D C 0.778 177.200 176.300 0.203 0.000 1.094 17 D CA -0.442 53.673 54.000 0.193 0.000 0.925 17 D CB 1.591 42.464 40.800 0.121 0.000 1.188 17 D HN 0.372 nan 8.370 nan 0.000 0.430 18 L N 1.109 122.430 121.223 0.164 0.000 2.197 18 L HA -0.232 4.108 4.340 0.000 0.000 0.215 18 L C 1.779 178.730 176.870 0.135 0.000 1.095 18 L CA 1.626 56.565 54.840 0.165 0.000 0.764 18 L CB -0.821 41.319 42.059 0.134 0.000 0.897 18 L HN 0.453 nan 8.230 nan 0.000 0.436 19 D N -0.776 119.676 120.400 0.086 0.000 2.221 19 D HA -0.193 4.447 4.640 0.000 0.000 0.204 19 D C 2.121 178.390 176.300 -0.051 0.000 0.982 19 D CA 1.165 55.181 54.000 0.027 0.000 0.857 19 D CB 0.013 40.827 40.800 0.022 0.000 0.934 19 D HN 0.387 nan 8.370 nan 0.000 0.475 20 L N -1.096 120.058 121.223 -0.116 0.000 2.529 20 L HA 0.129 4.469 4.340 0.000 0.000 0.223 20 L C 0.445 176.827 176.870 -0.814 0.000 1.113 20 L CA 0.140 54.714 54.840 -0.444 0.000 0.861 20 L CB 0.099 41.812 42.059 -0.576 0.000 1.012 20 L HN -0.153 nan 8.230 nan 0.000 0.461 21 F N -2.172 117.737 119.950 -0.068 0.000 2.661 21 F HA 0.386 4.913 4.527 0.000 0.000 0.347 21 F C 0.195 176.017 175.800 0.038 0.000 1.086 21 F CA -1.198 56.759 58.000 -0.072 0.000 1.016 21 F CB 0.687 39.528 39.000 -0.266 0.000 1.368 21 F HN -0.398 nan 8.300 nan 0.000 0.505 22 C N 2.528 122.029 119.300 0.336 0.000 2.325 22 C HA 0.724 5.184 4.460 0.000 0.000 0.347 22 C C -0.058 175.105 174.990 0.289 0.000 1.263 22 C CA -0.648 58.514 59.018 0.241 0.000 1.806 22 C CB -1.291 26.553 27.740 0.174 0.000 2.405 22 C HN 0.560 nan 8.230 nan 0.000 0.537 23 I N 2.948 123.641 120.570 0.205 0.000 2.865 23 I HA 0.662 4.832 4.170 0.000 0.000 0.302 23 I C -2.830 173.360 176.117 0.123 0.000 1.140 23 I CA -2.165 59.262 61.300 0.212 0.000 1.021 23 I CB 1.500 39.659 38.000 0.265 0.000 1.233 23 I HN 0.307 nan 8.210 nan 0.000 0.427 24 P HA 0.233 nan 4.420 nan 0.000 0.268 24 P C -0.151 177.091 177.300 -0.097 0.000 1.205 24 P CA -0.208 62.820 63.100 -0.120 0.000 0.771 24 P CB 0.433 31.936 31.700 -0.327 0.000 0.858 25 N N 1.820 120.430 118.700 -0.150 0.000 2.309 25 N HA -0.167 4.573 4.740 0.000 0.000 0.182 25 N C 1.284 176.803 175.510 0.014 0.000 1.018 25 N CA 1.132 54.163 53.050 -0.031 0.000 0.876 25 N CB -0.664 37.814 38.487 -0.015 0.000 0.972 25 N HN 0.660 nan 8.380 nan 0.000 0.434 26 H N -1.331 117.716 119.070 -0.038 0.000 2.559 26 H HA 0.013 4.569 4.556 0.000 0.000 0.273 26 H C 0.175 175.469 175.328 -0.056 0.000 1.000 26 H CA 0.530 56.513 56.048 -0.109 0.000 1.195 26 H CB -0.501 29.127 29.762 -0.223 0.000 1.368 26 H HN 0.219 nan 8.280 nan 0.000 0.592 27 Y N -0.300 120.213 120.300 0.355 0.000 2.641 27 Y HA 0.565 5.115 4.550 -0.000 0.000 0.248 27 Y C 1.535 177.606 175.900 0.285 0.000 1.170 27 Y CA -0.518 57.832 58.100 0.416 0.000 1.201 27 Y CB 0.199 38.961 38.460 0.504 0.000 1.232 27 Y HN 0.393 nan 8.280 nan 0.000 0.537 28 A N -0.150 122.862 122.820 0.321 0.000 2.268 28 A HA 0.144 4.464 4.320 0.000 0.000 0.221 28 A C 1.446 179.138 177.584 0.181 0.000 1.287 28 A CA 1.055 53.224 52.037 0.220 0.000 0.902 28 A CB -0.338 18.749 19.000 0.146 0.000 0.877 28 A HN 0.460 nan 8.150 nan 0.000 0.487 29 E N -1.335 118.993 120.200 0.214 0.000 2.655 29 E HA 0.014 4.364 4.350 0.000 0.000 0.212 29 E C -0.016 176.678 176.600 0.157 0.000 0.927 29 E CA 0.150 56.637 56.400 0.146 0.000 1.406 29 E CB 0.520 30.290 29.700 0.116 0.000 1.385 29 E HN 0.364 nan 8.360 nan 0.000 0.748 30 D N 0.640 121.201 120.400 0.269 0.000 2.349 30 D HA 0.149 4.789 4.640 0.000 0.000 0.214 30 D C 0.082 176.507 176.300 0.207 0.000 1.063 30 D CA 0.365 54.557 54.000 0.320 0.000 0.847 30 D CB 0.934 42.145 40.800 0.685 0.000 0.933 30 D HN 0.205 nan 8.370 nan 0.000 0.513 31 L N -0.113 121.194 121.223 0.141 0.000 2.370 31 L HA 0.354 4.694 4.340 0.000 0.000 0.266 31 L C 1.190 178.072 176.870 0.020 0.000 1.002 31 L CA -0.728 54.133 54.840 0.035 0.000 0.818 31 L CB 2.629 44.718 42.059 0.050 0.000 1.325 31 L HN -0.364 nan 8.230 nan 0.000 0.418 32 E N 0.646 120.824 120.200 -0.037 0.000 2.099 32 E HA 0.230 4.580 4.350 0.000 0.000 0.191 32 E C -0.033 176.563 176.600 -0.007 0.000 0.962 32 E CA 0.606 56.985 56.400 -0.035 0.000 0.826 32 E CB 0.632 30.283 29.700 -0.082 0.000 0.788 32 E HN 0.411 nan 8.360 nan 0.000 0.461 33 R N -0.569 119.920 120.500 -0.019 0.000 2.712 33 R HA 0.290 4.630 4.340 0.000 0.000 0.272 33 R C -1.536 174.833 176.300 0.115 0.000 1.032 33 R CA -0.625 55.516 56.100 0.069 0.000 0.874 33 R CB 1.885 32.237 30.300 0.087 0.000 1.256 33 R HN -0.129 nan 8.270 nan 0.000 0.468 34 V N 2.922 122.965 119.914 0.215 0.000 2.508 34 V HA 0.072 4.192 4.120 0.000 0.000 0.281 34 V C 0.369 176.675 176.094 0.354 0.000 1.041 34 V CA 0.627 63.040 62.300 0.188 0.000 1.016 34 V CB 0.630 32.454 31.823 0.002 0.000 0.984 34 V HN 0.609 nan 8.190 nan 0.000 0.478 35 F N 4.669 124.596 119.950 -0.039 0.000 2.315 35 F HA 0.429 4.956 4.527 0.000 0.000 0.284 35 F C 0.891 176.629 175.800 -0.103 0.000 1.049 35 F CA 0.444 58.400 58.000 -0.074 0.000 1.323 35 F CB 0.495 39.425 39.000 -0.118 0.000 1.113 35 F HN 0.253 nan 8.300 nan 0.000 0.544 36 I N 1.228 121.753 120.570 -0.074 0.000 2.531 36 I HA 0.256 4.426 4.170 0.000 0.000 0.283 36 I C -2.750 173.233 176.117 -0.223 0.000 1.083 36 I CA -2.045 59.096 61.300 -0.264 0.000 1.071 36 I CB 1.881 39.547 38.000 -0.557 0.000 1.210 36 I HN -0.204 nan 8.210 nan 0.000 0.450 37 P HA 0.095 nan 4.420 nan 0.000 0.271 37 P C 0.639 177.927 177.300 -0.021 0.000 1.216 37 P CA 0.151 63.088 63.100 -0.271 0.000 0.776 37 P CB 0.750 31.989 31.700 -0.768 0.000 0.881 38 H N 3.115 122.290 119.070 0.176 0.000 2.260 38 H HA -0.277 4.279 4.556 -0.000 0.000 0.288 38 H C 2.118 177.409 175.328 -0.062 0.000 1.094 38 H CA 2.979 59.004 56.048 -0.039 0.000 1.197 38 H CB -0.852 28.905 29.762 -0.008 0.000 1.346 38 H HN 0.573 nan 8.280 nan 0.000 0.486 39 G N 0.864 109.771 108.800 0.178 0.000 2.469 39 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 39 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 39 G C 1.839 176.743 174.900 0.005 0.000 1.136 39 G CA 0.833 46.000 45.100 0.111 0.000 0.759 39 G HN 0.436 nan 8.290 nan 0.000 0.562 40 L N 0.466 121.678 121.223 -0.019 0.000 2.012 40 L HA -0.108 4.232 4.340 0.000 0.000 0.210 40 L C 2.917 179.818 176.870 0.052 0.000 1.073 40 L CA 1.370 56.220 54.840 0.015 0.000 0.748 40 L CB -0.418 41.640 42.059 -0.001 0.000 0.891 40 L HN 0.178 nan 8.230 nan 0.000 0.431 41 I N -0.510 119.999 120.570 -0.103 0.000 2.068 41 I HA -0.435 3.735 4.170 0.000 0.000 0.238 41 I C 2.727 178.791 176.117 -0.087 0.000 1.046 41 I CA 1.783 62.985 61.300 -0.164 0.000 1.306 41 I CB -1.048 36.544 38.000 -0.680 0.000 1.023 41 I HN 0.387 nan 8.210 nan 0.000 0.399 42 M N 0.370 119.857 119.600 -0.190 0.000 2.204 42 M HA -0.314 4.166 4.480 0.000 0.000 0.255 42 M C 1.923 178.198 176.300 -0.043 0.000 1.073 42 M CA 2.271 57.543 55.300 -0.047 0.000 1.084 42 M CB -0.658 31.935 32.600 -0.012 0.000 1.289 42 M HN 0.263 nan 8.290 nan 0.000 0.419 43 D N -0.844 119.533 120.400 -0.039 0.000 2.144 43 D HA -0.144 4.496 4.640 0.000 0.000 0.199 43 D C 2.020 178.238 176.300 -0.137 0.000 0.984 43 D CA 0.974 54.927 54.000 -0.077 0.000 0.834 43 D CB -0.407 40.372 40.800 -0.035 0.000 0.955 43 D HN 0.133 nan 8.370 nan 0.000 0.465 44 R N 0.522 120.962 120.500 -0.101 0.000 2.066 44 R HA -0.015 4.325 4.340 0.000 0.000 0.232 44 R C 2.143 178.348 176.300 -0.160 0.000 1.131 44 R CA 1.160 57.154 56.100 -0.177 0.000 0.955 44 R CB -1.165 28.953 30.300 -0.303 0.000 0.851 44 R HN 0.140 nan 8.270 nan 0.000 0.432 45 T N 0.852 115.356 114.554 -0.084 0.000 2.759 45 T HA -0.164 4.186 4.350 0.000 0.000 0.269 45 T C 1.624 176.079 174.700 -0.408 0.000 1.042 45 T CA 1.562 63.621 62.100 -0.069 0.000 1.140 45 T CB -0.137 68.812 68.868 0.135 0.000 0.864 45 T HN 0.430 nan 8.240 nan 0.000 0.455 46 E N 0.593 120.375 120.200 -0.696 0.000 2.077 46 E HA -0.201 4.149 4.350 0.000 0.000 0.193 46 E C 2.531 178.876 176.600 -0.424 0.000 0.989 46 E CA 0.723 56.568 56.400 -0.925 0.000 0.800 46 E CB 0.028 29.287 29.700 -0.735 0.000 0.746 46 E HN 0.031 nan 8.360 nan 0.000 0.452 47 R N 1.041 121.369 120.500 -0.286 0.000 2.097 47 R HA -0.142 4.198 4.340 0.000 0.000 0.236 47 R C 2.475 178.673 176.300 -0.170 0.000 1.135 47 R CA 1.297 57.284 56.100 -0.188 0.000 0.934 47 R CB -1.231 28.972 30.300 -0.162 0.000 0.846 47 R HN 0.306 nan 8.270 nan 0.000 0.431 48 L N -0.008 121.118 121.223 -0.161 0.000 2.034 48 L HA -0.289 4.051 4.340 0.000 0.000 0.217 48 L C 2.478 179.208 176.870 -0.234 0.000 1.077 48 L CA 1.905 56.658 54.840 -0.144 0.000 0.769 48 L CB -0.788 41.240 42.059 -0.051 0.000 0.890 48 L HN 0.293 nan 8.230 nan 0.000 0.435 49 A N -0.332 122.367 122.820 -0.202 0.000 1.917 49 A HA -0.280 4.040 4.320 0.000 0.000 0.219 49 A C 2.427 179.907 177.584 -0.173 0.000 1.182 49 A CA 1.987 53.921 52.037 -0.171 0.000 0.633 49 A CB -0.631 18.326 19.000 -0.072 0.000 0.819 49 A HN 0.338 nan 8.150 nan 0.000 0.448 50 R N -0.023 120.385 120.500 -0.153 0.000 2.092 50 R HA -0.137 4.203 4.340 0.000 0.000 0.231 50 R C 1.262 177.486 176.300 -0.127 0.000 1.119 50 R CA 1.974 58.005 56.100 -0.116 0.000 0.970 50 R CB -0.799 29.445 30.300 -0.093 0.000 0.864 50 R HN 0.485 nan 8.270 nan 0.000 0.440 51 D N 0.110 120.412 120.400 -0.163 0.000 2.097 51 D HA -0.114 4.526 4.640 0.000 0.000 0.195 51 D C 2.050 178.170 176.300 -0.300 0.000 0.989 51 D CA 1.311 55.227 54.000 -0.140 0.000 0.827 51 D CB -0.198 40.568 40.800 -0.056 0.000 0.966 51 D HN 0.032 nan 8.370 nan 0.000 0.456 52 V N 1.439 120.981 119.914 -0.621 0.000 2.255 52 V HA -0.265 3.855 4.120 0.000 0.000 0.247 52 V C 2.451 178.414 176.094 -0.219 0.000 1.051 52 V CA 1.396 63.316 62.300 -0.633 0.000 1.018 52 V CB -0.448 31.046 31.823 -0.548 0.000 0.641 52 V HN 0.249 nan 8.190 nan 0.000 0.445 53 M N 0.513 120.017 119.600 -0.162 0.000 2.446 53 M HA -0.171 4.309 4.480 0.000 0.000 0.263 53 M C 2.179 178.445 176.300 -0.057 0.000 1.066 53 M CA 1.759 57.007 55.300 -0.087 0.000 1.087 53 M CB -1.219 31.336 32.600 -0.075 0.000 1.406 53 M HN 0.648 nan 8.290 nan 0.000 0.459 54 K N 0.893 121.265 120.400 -0.046 0.000 2.032 54 K HA -0.165 4.155 4.320 0.000 0.000 0.209 54 K C 1.554 178.162 176.600 0.014 0.000 1.048 54 K CA 1.606 57.888 56.287 -0.007 0.000 0.927 54 K CB -0.219 32.296 32.500 0.025 0.000 0.712 54 K HN 0.353 nan 8.250 nan 0.000 0.441 55 E N 0.215 120.447 120.200 0.053 0.000 2.057 55 E HA -0.043 4.307 4.350 0.000 0.000 0.190 55 E C 2.099 178.732 176.600 0.056 0.000 0.969 55 E CA 1.101 57.552 56.400 0.086 0.000 0.812 55 E CB -0.101 29.718 29.700 0.200 0.000 0.777 55 E HN 0.343 nan 8.360 nan 0.000 0.455 56 M N 0.911 120.539 119.600 0.047 0.000 2.435 56 M HA 0.104 4.584 4.480 0.000 0.000 0.265 56 M C 1.048 177.348 176.300 -0.001 0.000 1.104 56 M CA 0.289 55.621 55.300 0.053 0.000 1.140 56 M CB 0.372 33.001 32.600 0.049 0.000 1.372 56 M HN -0.028 nan 8.290 nan 0.000 0.456 57 G N -0.825 107.946 108.800 -0.049 0.000 2.559 57 G HA2 0.338 4.298 3.960 0.000 0.000 0.235 57 G HA3 0.338 4.298 3.960 0.000 0.000 0.235 57 G C 0.893 175.687 174.900 -0.177 0.000 1.266 57 G CA 0.113 45.167 45.100 -0.077 0.000 0.847 57 G HN 0.695 nan 8.290 nan 0.000 0.583 58 G N -0.002 108.718 108.800 -0.133 0.000 2.157 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 58 G C 0.189 175.052 174.900 -0.062 0.000 0.979 58 G CA 0.759 45.759 45.100 -0.165 0.000 0.650 58 G HN 1.082 nan 8.290 nan 0.000 0.529 59 H N -1.747 117.348 119.070 0.042 0.000 2.946 59 H HA 0.462 5.018 4.556 0.000 0.000 0.365 59 H C -0.341 175.057 175.328 0.117 0.000 1.197 59 H CA -1.025 55.065 56.048 0.069 0.000 1.131 59 H CB 1.365 31.162 29.762 0.058 0.000 1.849 59 H HN 0.180 nan 8.280 nan 0.000 0.555 60 H N 2.152 121.304 119.070 0.138 0.000 3.082 60 H HA 0.121 4.677 4.556 -0.000 0.000 0.275 60 H C -0.737 174.628 175.328 0.063 0.000 1.032 60 H CA 0.297 56.383 56.048 0.065 0.000 1.477 60 H CB -0.600 29.177 29.762 0.024 0.000 1.520 60 H HN 0.355 nan 8.280 nan 0.000 0.521 61 I N 5.838 126.582 120.570 0.289 0.000 2.392 61 I HA 0.126 4.296 4.170 0.000 0.000 0.295 61 I C -0.386 175.791 176.117 0.101 0.000 0.985 61 I CA -0.951 60.423 61.300 0.124 0.000 1.221 61 I CB 1.484 39.541 38.000 0.095 0.000 1.366 61 I HN 0.310 nan 8.210 nan 0.000 0.467 62 V N 6.839 126.749 119.914 -0.008 0.000 2.328 62 V HA 0.442 4.562 4.120 0.000 0.000 0.278 62 V C 0.325 176.432 176.094 0.022 0.000 1.021 62 V CA -0.607 61.689 62.300 -0.007 0.000 0.838 62 V CB 1.161 32.938 31.823 -0.077 0.000 0.999 62 V HN 0.785 nan 8.190 nan 0.000 0.447 63 A N 6.402 129.254 122.820 0.053 0.000 2.269 63 A HA 0.712 5.032 4.320 0.000 0.000 0.302 63 A C -0.774 176.858 177.584 0.079 0.000 1.266 63 A CA -0.316 51.787 52.037 0.110 0.000 0.894 63 A CB 0.352 19.428 19.000 0.127 0.000 1.147 63 A HN 0.617 nan 8.150 nan 0.000 0.537 64 L N 3.128 124.356 121.223 0.007 0.000 2.307 64 L HA 0.523 4.863 4.340 0.000 0.000 0.284 64 L C -0.333 176.303 176.870 -0.390 0.000 1.023 64 L CA -0.637 54.097 54.840 -0.178 0.000 0.810 64 L CB 1.121 43.115 42.059 -0.107 0.000 1.231 64 L HN 0.767 nan 8.230 nan 0.000 0.423 65 C N 5.368 124.195 119.300 -0.788 0.000 2.329 65 C HA 0.704 5.164 4.460 0.000 0.000 0.329 65 C C -0.178 174.549 174.990 -0.437 0.000 1.275 65 C CA -0.658 57.746 59.018 -1.023 0.000 1.726 65 C CB 0.704 27.283 27.740 -1.936 0.000 2.291 65 C HN 0.548 nan 8.230 nan 0.000 0.514 66 V N 8.273 128.034 119.914 -0.254 0.000 2.353 66 V HA 0.234 4.354 4.120 0.000 0.000 0.264 66 V C 0.469 176.539 176.094 -0.040 0.000 1.049 66 V CA -0.093 62.148 62.300 -0.098 0.000 0.896 66 V CB 1.067 32.864 31.823 -0.043 0.000 1.025 66 V HN 0.811 nan 8.190 nan 0.000 0.475 67 L N 5.986 127.208 121.223 -0.000 0.000 2.536 67 L HA 0.239 4.579 4.340 0.000 0.000 0.242 67 L C 1.465 178.363 176.870 0.046 0.000 1.280 67 L CA 0.108 54.980 54.840 0.053 0.000 1.221 67 L CB 0.035 42.148 42.059 0.090 0.000 1.449 67 L HN 0.764 nan 8.230 nan 0.000 0.405 68 K N 1.208 121.638 120.400 0.049 0.000 1.996 68 K HA -0.040 4.280 4.320 0.000 0.000 0.216 68 K C 1.211 177.845 176.600 0.056 0.000 1.022 68 K CA 1.373 57.688 56.287 0.046 0.000 1.007 68 K CB -0.051 32.481 32.500 0.052 0.000 0.946 68 K HN 0.471 nan 8.250 nan 0.000 0.447 69 G N -0.437 108.406 108.800 0.073 0.000 3.393 69 G HA2 0.384 4.344 3.960 0.000 0.000 0.255 69 G HA3 0.384 4.344 3.960 0.000 0.000 0.255 69 G C -0.061 174.923 174.900 0.141 0.000 1.097 69 G CA 0.320 45.470 45.100 0.083 0.000 0.780 69 G HN 0.670 nan 8.290 nan 0.000 0.540 70 G N -1.003 107.902 108.800 0.174 0.000 2.495 70 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 70 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 70 G C -0.208 174.879 174.900 0.312 0.000 1.397 70 G CA -0.059 45.245 45.100 0.340 0.000 0.790 70 G HN 0.287 nan 8.290 nan 0.000 0.486 71 Y N -1.369 118.987 120.300 0.094 0.000 2.572 71 Y HA 0.420 4.970 4.550 0.000 0.000 0.274 71 Y C 2.176 178.194 175.900 0.197 0.000 1.135 71 Y CA 0.706 58.914 58.100 0.179 0.000 1.230 71 Y CB -0.306 38.226 38.460 0.120 0.000 1.293 71 Y HN 0.495 nan 8.280 nan 0.000 0.501 72 K N 1.511 121.243 120.400 -1.114 0.000 2.071 72 K HA -0.283 4.037 4.320 0.000 0.000 0.217 72 K C 1.855 178.354 176.600 -0.169 0.000 1.054 72 K CA 2.645 58.452 56.287 -0.799 0.000 0.937 72 K CB -1.025 30.837 32.500 -1.064 0.000 0.719 72 K HN 0.393 nan 8.250 nan 0.000 0.454 73 F N 0.048 119.896 119.950 -0.170 0.000 2.102 73 F HA -0.133 4.394 4.527 0.000 0.000 0.298 73 F C 1.925 177.827 175.800 0.170 0.000 1.105 73 F CA 1.502 59.549 58.000 0.078 0.000 1.239 73 F CB -0.778 38.315 39.000 0.155 0.000 0.991 73 F HN 0.145 nan 8.300 nan 0.000 0.474 74 F N 1.331 121.143 119.950 -0.229 0.000 2.043 74 F HA -0.222 4.305 4.527 0.000 0.000 0.297 74 F C 2.463 178.154 175.800 -0.182 0.000 1.121 74 F CA 1.954 59.791 58.000 -0.272 0.000 1.199 74 F CB -1.319 37.655 39.000 -0.043 0.000 0.968 74 F HN 0.073 nan 8.300 nan 0.000 0.478 75 A N 0.113 122.901 122.820 -0.054 0.000 1.873 75 A HA -0.270 4.050 4.320 0.000 0.000 0.218 75 A C 2.058 179.551 177.584 -0.152 0.000 1.193 75 A CA 2.254 54.244 52.037 -0.079 0.000 0.629 75 A CB -1.273 17.796 19.000 0.115 0.000 0.826 75 A HN 0.500 nan 8.150 nan 0.000 0.447 76 D N -0.221 120.132 120.400 -0.080 0.000 2.092 76 D HA -0.152 4.488 4.640 0.000 0.000 0.193 76 D C 1.954 178.191 176.300 -0.104 0.000 0.994 76 D CA 1.046 55.017 54.000 -0.048 0.000 0.828 76 D CB -0.531 40.364 40.800 0.158 0.000 0.963 76 D HN 0.369 nan 8.370 nan 0.000 0.450 77 L N 0.173 121.273 121.223 -0.204 0.000 1.989 77 L HA -0.219 4.121 4.340 0.000 0.000 0.211 77 L C 2.216 178.981 176.870 -0.176 0.000 1.071 77 L CA 1.077 55.808 54.840 -0.181 0.000 0.749 77 L CB -0.248 41.490 42.059 -0.534 0.000 0.890 77 L HN 0.074 nan 8.230 nan 0.000 0.431 78 L N -0.055 120.950 121.223 -0.363 0.000 2.129 78 L HA -0.281 4.059 4.340 0.000 0.000 0.212 78 L C 2.216 178.953 176.870 -0.222 0.000 1.087 78 L CA 1.615 56.252 54.840 -0.339 0.000 0.757 78 L CB -1.083 40.678 42.059 -0.495 0.000 0.896 78 L HN 0.294 nan 8.230 nan 0.000 0.434 79 D N -1.740 118.513 120.400 -0.246 0.000 2.178 79 D HA -0.201 4.439 4.640 0.000 0.000 0.201 79 D C 2.183 178.326 176.300 -0.262 0.000 0.980 79 D CA 1.227 55.065 54.000 -0.271 0.000 0.842 79 D CB -0.095 40.496 40.800 -0.347 0.000 0.948 79 D HN 0.345 nan 8.370 nan 0.000 0.472 80 Y N 0.930 121.171 120.300 -0.099 0.000 2.263 80 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 80 Y C 2.454 178.296 175.900 -0.097 0.000 1.130 80 Y CA 0.325 58.374 58.100 -0.085 0.000 1.179 80 Y CB -0.344 38.066 38.460 -0.082 0.000 0.998 80 Y HN -0.034 nan 8.280 nan 0.000 0.532 81 I N -0.118 120.458 120.570 0.010 0.000 2.163 81 I HA -0.291 3.879 4.170 0.000 0.000 0.240 81 I C 2.198 178.289 176.117 -0.043 0.000 1.081 81 I CA 1.391 62.668 61.300 -0.039 0.000 1.353 81 I CB -0.604 37.345 38.000 -0.086 0.000 1.054 81 I HN 0.157 nan 8.210 nan 0.000 0.407 82 K N 1.399 121.760 120.400 -0.065 0.000 2.015 82 K HA -0.238 4.082 4.320 0.000 0.000 0.216 82 K C 2.245 178.822 176.600 -0.039 0.000 1.052 82 K CA 1.954 58.207 56.287 -0.057 0.000 0.937 82 K CB -0.468 31.987 32.500 -0.075 0.000 0.719 82 K HN 0.335 nan 8.250 nan 0.000 0.446 83 A N 1.186 123.983 122.820 -0.039 0.000 2.093 83 A HA -0.170 4.150 4.320 0.000 0.000 0.222 83 A C 2.021 179.604 177.584 -0.002 0.000 1.162 83 A CA 1.455 53.480 52.037 -0.019 0.000 0.655 83 A CB -0.552 18.441 19.000 -0.010 0.000 0.805 83 A HN 0.227 nan 8.150 nan 0.000 0.461 84 L N -1.209 120.012 121.223 -0.003 0.000 2.354 84 L HA 0.020 4.360 4.340 0.000 0.000 0.212 84 L C 1.413 178.273 176.870 -0.016 0.000 1.091 84 L CA 0.328 55.163 54.840 -0.007 0.000 0.828 84 L CB -0.351 41.701 42.059 -0.013 0.000 0.973 84 L HN 0.275 nan 8.230 nan 0.000 0.461 85 N N 0.572 119.260 118.700 -0.020 0.000 2.521 85 N HA -0.026 4.714 4.740 0.000 0.000 0.188 85 N C 1.600 177.100 175.510 -0.017 0.000 1.146 85 N CA 0.339 53.378 53.050 -0.019 0.000 0.893 85 N CB 0.133 38.608 38.487 -0.019 0.000 0.975 85 N HN 0.362 nan 8.380 nan 0.000 0.451 86 R N 0.483 120.973 120.500 -0.016 0.000 2.115 86 R HA 0.103 4.443 4.340 0.000 0.000 0.226 86 R C 0.985 177.278 176.300 -0.012 0.000 1.100 86 R CA 0.671 56.762 56.100 -0.015 0.000 0.980 86 R CB -0.141 30.151 30.300 -0.014 0.000 0.875 86 R HN 0.305 nan 8.270 nan 0.000 0.445 87 N N 1.509 120.202 118.700 -0.012 0.000 2.515 87 N HA -0.053 4.687 4.740 0.000 0.000 0.185 87 N C 0.405 175.909 175.510 -0.011 0.000 1.109 87 N CA 0.420 53.463 53.050 -0.010 0.000 0.903 87 N CB 0.174 38.655 38.487 -0.010 0.000 0.969 87 N HN 0.151 nan 8.380 nan 0.000 0.450 88 S N 0.761 116.454 115.700 -0.012 0.000 2.564 88 S HA 0.026 4.496 4.470 0.000 0.000 0.278 88 S C 0.627 175.222 174.600 -0.008 0.000 1.333 88 S CA -0.534 57.660 58.200 -0.011 0.000 1.048 88 S CB 1.679 64.872 63.200 -0.011 0.000 0.900 88 S HN -0.018 nan 8.310 nan 0.000 0.505 89 D N 1.069 121.465 120.400 -0.007 0.000 2.352 89 D HA 0.045 4.685 4.640 0.000 0.000 0.232 89 D C 0.487 176.785 176.300 -0.003 0.000 1.055 89 D CA 0.288 54.285 54.000 -0.005 0.000 0.891 89 D CB -0.010 40.788 40.800 -0.003 0.000 0.897 89 D HN 0.647 nan 8.370 nan 0.000 0.529 90 R N -0.451 120.048 120.500 -0.003 0.000 2.522 90 R HA 0.329 4.669 4.340 0.000 0.000 0.283 90 R C -1.136 175.161 176.300 -0.004 0.000 1.074 90 R CA -0.622 55.477 56.100 -0.001 0.000 0.925 90 R CB 1.175 31.479 30.300 0.006 0.000 1.205 90 R HN -0.054 nan 8.270 nan 0.000 0.436 91 S N 4.997 120.693 115.700 -0.008 0.000 2.505 91 S HA 0.380 4.850 4.470 0.000 0.000 0.276 91 S C 0.147 174.735 174.600 -0.019 0.000 1.274 91 S CA -0.655 57.536 58.200 -0.015 0.000 1.053 91 S CB 0.813 64.002 63.200 -0.019 0.000 0.919 91 S HN 0.408 nan 8.310 nan 0.000 0.490 92 I N 3.564 124.122 120.570 -0.021 0.000 2.465 92 I HA 0.484 4.654 4.170 0.000 0.000 0.291 92 I C -2.113 173.966 176.117 -0.063 0.000 1.014 92 I CA -2.540 58.745 61.300 -0.026 0.000 1.093 92 I CB 1.314 39.328 38.000 0.022 0.000 1.267 92 I HN 0.505 nan 8.210 nan 0.000 0.431 93 P HA 0.447 nan 4.420 nan 0.000 0.273 93 P C -0.890 176.341 177.300 -0.115 0.000 1.250 93 P CA -0.560 62.405 63.100 -0.224 0.000 0.793 93 P CB 0.910 32.299 31.700 -0.517 0.000 1.011 94 M N -0.198 119.374 119.600 -0.046 0.000 2.433 94 M HA 0.406 4.886 4.480 0.000 0.000 0.290 94 M C -1.402 174.960 176.300 0.102 0.000 1.173 94 M CA -0.061 55.282 55.300 0.071 0.000 0.905 94 M CB 2.239 34.855 32.600 0.026 0.000 1.692 94 M HN 0.198 nan 8.290 nan 0.000 0.462 95 T N 2.898 117.550 114.554 0.164 0.000 2.841 95 T HA 0.687 5.037 4.350 0.000 0.000 0.283 95 T C -1.233 173.518 174.700 0.086 0.000 1.000 95 T CA -0.565 61.617 62.100 0.138 0.000 0.977 95 T CB 1.710 70.695 68.868 0.195 0.000 0.979 95 T HN 0.437 nan 8.240 nan 0.000 0.446 96 V N 3.299 123.262 119.914 0.081 0.000 2.495 96 V HA 0.589 4.709 4.120 0.000 0.000 0.298 96 V C -0.341 175.749 176.094 -0.007 0.000 1.031 96 V CA -0.669 61.674 62.300 0.072 0.000 0.871 96 V CB 1.898 33.809 31.823 0.148 0.000 0.988 96 V HN 0.871 nan 8.190 nan 0.000 0.432 97 D N 2.100 122.369 120.400 -0.218 0.000 2.570 97 D HA 0.586 5.226 4.640 0.000 0.000 0.244 97 D C -1.868 174.011 176.300 -0.702 0.000 1.178 97 D CA -0.258 53.592 54.000 -0.251 0.000 0.881 97 D CB 2.734 43.477 40.800 -0.094 0.000 1.453 97 D HN 0.286 nan 8.370 nan 0.000 0.447 98 F N 1.450 121.357 119.950 -0.071 0.000 2.539 98 F HA 0.469 4.996 4.527 0.000 0.000 0.318 98 F C -0.082 175.663 175.800 -0.091 0.000 1.135 98 F CA -0.969 56.964 58.000 -0.112 0.000 0.915 98 F CB 1.589 40.539 39.000 -0.084 0.000 1.176 98 F HN 0.084 nan 8.300 nan 0.000 0.440 99 I N 3.444 124.025 120.570 0.017 0.000 2.468 99 I HA 0.498 4.668 4.170 0.000 0.000 0.285 99 I C -0.923 175.196 176.117 0.004 0.000 1.039 99 I CA -0.672 60.626 61.300 -0.002 0.000 1.074 99 I CB 1.296 39.264 38.000 -0.053 0.000 1.228 99 I HN 0.585 nan 8.210 nan 0.000 0.436 100 R N 4.645 125.154 120.500 0.014 0.000 2.297 100 R HA 0.757 5.097 4.340 0.000 0.000 0.308 100 R C 0.223 176.518 176.300 -0.009 0.000 1.029 100 R CA 0.392 56.494 56.100 0.004 0.000 0.929 100 R CB 1.545 31.846 30.300 0.003 0.000 1.046 100 R HN 0.746 nan 8.270 nan 0.000 0.461 101 L N 3.036 124.251 121.223 -0.014 0.000 2.953 101 L HA 0.288 4.628 4.340 0.000 0.000 0.258 101 L C 0.993 177.850 176.870 -0.023 0.000 1.100 101 L CA 0.057 54.888 54.840 -0.015 0.000 0.971 101 L CB -0.544 41.506 42.059 -0.015 0.000 1.474 101 L HN 0.612 nan 8.230 nan 0.000 0.540 102 K N 2.653 123.034 120.400 -0.032 0.000 1.895 102 K HA 0.026 4.346 4.320 0.000 0.000 0.229 102 K C 0.842 177.388 176.600 -0.090 0.000 1.161 102 K CA 0.500 56.755 56.287 -0.054 0.000 1.288 102 K CB -0.228 32.236 32.500 -0.059 0.000 0.962 102 K HN 0.808 nan 8.250 nan 0.000 0.326 103 S N 3.385 119.050 115.700 -0.058 0.000 2.121 103 S HA 0.018 4.488 4.470 0.000 0.000 0.211 103 S C 1.021 175.547 174.600 -0.123 0.000 1.316 103 S CA -0.230 57.940 58.200 -0.049 0.000 1.061 103 S CB -0.315 62.899 63.200 0.023 0.000 0.831 103 S HN 0.593 nan 8.310 nan 0.000 0.419 104 Y N -0.436 119.872 120.300 0.014 0.000 2.344 104 Y HA 0.211 4.761 4.550 -0.000 0.000 0.261 104 Y C 2.637 178.546 175.900 0.015 0.000 1.080 104 Y CA 0.528 58.637 58.100 0.014 0.000 1.151 104 Y CB -0.820 37.648 38.460 0.013 0.000 1.059 104 Y HN 0.753 nan 8.280 nan 0.000 0.490 105 C N -0.093 119.343 119.300 0.226 0.000 5.163 105 C HA 0.261 4.721 4.460 0.000 0.000 0.213 105 C C 1.304 176.345 174.990 0.086 0.000 1.982 105 C CA 0.955 60.044 59.018 0.118 0.000 1.432 105 C CB -0.821 26.973 27.740 0.091 0.000 1.804 105 C HN 0.801 nan 8.230 nan 0.000 0.575 106 N N -1.630 117.117 118.700 0.077 0.000 2.591 106 N HA 0.139 4.879 4.740 0.000 0.000 0.275 106 N C -0.741 174.805 175.510 0.059 0.000 0.863 106 N CA 0.102 53.187 53.050 0.059 0.000 1.019 106 N CB 0.062 38.572 38.487 0.039 0.000 1.674 106 N HN 0.367 nan 8.380 nan 0.000 1.001 107 D N 2.485 122.914 120.400 0.047 0.000 2.730 107 D HA -0.169 4.471 4.640 0.000 0.000 0.227 107 D C -0.668 175.650 176.300 0.030 0.000 1.196 107 D CA 1.451 55.471 54.000 0.034 0.000 0.620 107 D CB -0.591 40.225 40.800 0.027 0.000 1.012 107 D HN 0.330 nan 8.370 nan 0.000 0.411 108 Q N -1.871 117.947 119.800 0.029 0.000 0.429 108 Q HA -0.193 4.147 4.340 0.000 0.000 0.335 108 Q C -0.024 175.995 176.000 0.031 0.000 1.091 108 Q CA 1.382 57.200 55.803 0.025 0.000 0.215 108 Q CB -0.873 27.875 28.738 0.017 0.000 5.634 108 Q HN 0.419 nan 8.270 nan 0.000 0.310 109 S N -2.199 113.517 115.700 0.027 0.000 2.779 109 S HA 0.238 4.708 4.470 0.000 0.000 0.257 109 S C -1.136 173.480 174.600 0.028 0.000 0.634 109 S CA -0.208 58.009 58.200 0.029 0.000 1.183 109 S CB 0.206 63.429 63.200 0.038 0.000 1.457 109 S HN 0.764 nan 8.310 nan 0.000 0.535 110 T N 1.520 116.089 114.554 0.025 0.000 2.949 110 T HA 0.634 4.984 4.350 0.000 0.000 0.287 110 T C 1.679 176.393 174.700 0.023 0.000 1.034 110 T CA 0.168 62.281 62.100 0.022 0.000 1.018 110 T CB 1.104 69.983 68.868 0.018 0.000 1.135 110 T HN 1.484 nan 8.240 nan 0.000 0.532 111 G N 1.012 109.825 108.800 0.022 0.000 3.352 111 G HA2 -0.506 3.454 3.960 0.000 0.000 0.381 111 G HA3 -0.506 3.454 3.960 0.000 0.000 0.381 111 G C 1.218 176.131 174.900 0.021 0.000 2.151 111 G CA 2.758 47.870 45.100 0.021 0.000 2.442 111 G HN 1.068 nan 8.290 nan 0.000 0.920 112 D N 0.339 120.750 120.400 0.019 0.000 2.242 112 D HA 0.076 4.716 4.640 0.000 0.000 0.193 112 D C 1.664 177.974 176.300 0.017 0.000 1.005 112 D CA 1.773 55.783 54.000 0.017 0.000 0.856 112 D CB -0.060 40.750 40.800 0.017 0.000 1.001 112 D HN 1.220 nan 8.370 nan 0.000 0.452 113 I N -1.239 119.342 120.570 0.019 0.000 2.517 113 I HA 0.469 4.639 4.170 0.000 0.000 0.280 113 I C -0.262 175.869 176.117 0.022 0.000 1.061 113 I CA -0.396 60.915 61.300 0.018 0.000 1.091 113 I CB 1.366 39.373 38.000 0.012 0.000 1.205 113 I HN 0.263 nan 8.210 nan 0.000 0.459 114 K N 4.583 124.999 120.400 0.027 0.000 2.999 114 K HA 0.097 4.417 4.320 0.000 0.000 0.295 114 K C 0.997 177.627 176.600 0.051 0.000 2.894 114 K CA 0.870 57.178 56.287 0.035 0.000 1.567 114 K CB -0.400 32.121 32.500 0.035 0.000 3.115 114 K HN 0.300 nan 8.250 nan 0.000 0.312 115 V N 2.315 122.262 119.914 0.055 0.000 2.453 115 V HA 0.059 4.179 4.120 0.000 0.000 0.247 115 V C 2.505 178.657 176.094 0.096 0.000 1.048 115 V CA 2.964 65.310 62.300 0.075 0.000 1.049 115 V CB -0.916 30.937 31.823 0.051 0.000 0.672 115 V HN 0.387 nan 8.190 nan 0.000 0.457 116 I N 0.547 121.156 120.570 0.065 0.000 3.749 116 I HA 0.589 4.759 4.170 0.000 0.000 0.314 116 I C 1.719 177.863 176.117 0.044 0.000 1.267 116 I CA 1.069 62.404 61.300 0.059 0.000 1.169 116 I CB -0.922 37.102 38.000 0.040 0.000 1.009 116 I HN 0.416 nan 8.210 nan 0.000 0.444 117 G N -0.407 108.417 108.800 0.041 0.000 3.605 117 G HA2 0.422 4.382 3.960 0.000 0.000 0.277 117 G HA3 0.422 4.382 3.960 0.000 0.000 0.277 117 G C 1.071 175.951 174.900 -0.034 0.000 1.093 117 G CA 0.819 45.921 45.100 0.004 0.000 0.821 117 G HN 0.747 nan 8.290 nan 0.000 0.532 118 G N -0.767 108.054 108.800 0.035 0.000 2.833 118 G HA2 0.277 4.237 3.960 0.000 0.000 0.214 118 G HA3 0.277 4.237 3.960 0.000 0.000 0.214 118 G C 0.964 175.930 174.900 0.110 0.000 1.075 118 G CA 1.327 46.467 45.100 0.068 0.000 0.799 118 G HN 0.351 nan 8.290 nan 0.000 0.541 119 D N 0.848 121.295 120.400 0.079 0.000 2.104 119 D HA -0.022 4.618 4.640 0.000 0.000 0.194 119 D C 1.841 178.152 176.300 0.018 0.000 0.994 119 D CA 1.920 55.959 54.000 0.064 0.000 0.830 119 D CB -0.980 39.845 40.800 0.043 0.000 0.959 119 D HN 0.440 nan 8.370 nan 0.000 0.452 120 D N -0.693 119.690 120.400 -0.029 0.000 2.328 120 D HA 0.426 5.066 4.640 0.000 0.000 0.226 120 D C 1.845 178.068 176.300 -0.129 0.000 1.066 120 D CA 0.115 54.084 54.000 -0.051 0.000 0.861 120 D CB -0.248 40.530 40.800 -0.037 0.000 0.912 120 D HN 0.492 nan 8.370 nan 0.000 0.521 121 L N 0.083 121.159 121.223 -0.245 0.000 2.513 121 L HA 0.042 4.382 4.340 0.000 0.000 0.222 121 L C 2.226 178.905 176.870 -0.318 0.000 1.096 121 L CA 0.743 55.239 54.840 -0.574 0.000 0.857 121 L CB 0.208 41.264 42.059 -1.672 0.000 1.026 121 L HN 0.252 nan 8.230 nan 0.000 0.469 122 S N -1.588 114.108 115.700 -0.008 0.000 2.522 122 S HA -0.101 4.369 4.470 0.000 0.000 0.227 122 S C 1.847 176.472 174.600 0.041 0.000 0.986 122 S CA 0.766 59.048 58.200 0.138 0.000 0.929 122 S CB -0.216 63.076 63.200 0.153 0.000 0.769 122 S HN 0.264 nan 8.310 nan 0.000 0.529 123 T N 2.594 117.137 114.554 -0.018 0.000 2.699 123 T HA -0.010 4.340 4.350 0.000 0.000 0.268 123 T C 0.556 175.232 174.700 -0.041 0.000 1.036 123 T CA 0.981 63.066 62.100 -0.025 0.000 1.147 123 T CB -0.498 68.340 68.868 -0.050 0.000 0.862 123 T HN 0.372 nan 8.240 nan 0.000 0.446 124 L N 1.331 122.516 121.223 -0.063 0.000 2.276 124 L HA 0.542 4.882 4.340 0.000 0.000 0.286 124 L C -0.002 176.889 176.870 0.035 0.000 1.061 124 L CA -0.338 54.474 54.840 -0.047 0.000 0.807 124 L CB 1.360 43.377 42.059 -0.069 0.000 1.177 124 L HN 0.035 nan 8.230 nan 0.000 0.429 125 T N 1.641 116.210 114.554 0.025 0.000 3.874 125 T HA 0.312 4.662 4.350 0.000 0.000 0.430 125 T C 0.345 175.049 174.700 0.006 0.000 1.090 125 T CA 0.001 62.130 62.100 0.049 0.000 1.046 125 T CB 0.077 68.990 68.868 0.074 0.000 1.313 125 T HN 1.050 nan 8.240 nan 0.000 0.431 126 G N 3.312 112.112 108.800 0.000 0.000 2.180 126 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 126 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 126 G C 0.192 175.061 174.900 -0.051 0.000 0.989 126 G CA 0.937 46.025 45.100 -0.020 0.000 0.692 126 G HN 0.722 nan 8.290 nan 0.000 0.526 127 K N 0.188 120.551 120.400 -0.061 0.000 2.132 127 K HA 0.367 4.687 4.320 0.000 0.000 0.241 127 K C 0.322 176.873 176.600 -0.082 0.000 1.000 127 K CA -0.761 55.455 56.287 -0.118 0.000 0.911 127 K CB 0.506 32.921 32.500 -0.141 0.000 1.093 127 K HN 0.335 nan 8.250 nan 0.000 0.460 128 N N 0.522 119.166 118.700 -0.093 0.000 2.469 128 N HA 0.234 4.974 4.740 0.000 0.000 0.253 128 N C -0.876 174.628 175.510 -0.010 0.000 0.970 128 N CA -0.463 52.576 53.050 -0.017 0.000 0.940 128 N CB 1.401 39.912 38.487 0.040 0.000 1.128 128 N HN 0.071 nan 8.380 nan 0.000 0.503 129 V N 2.431 122.354 119.914 0.015 0.000 2.612 129 V HA 0.491 4.612 4.120 0.000 0.000 0.301 129 V C -0.168 175.965 176.094 0.065 0.000 1.046 129 V CA -0.833 61.481 62.300 0.024 0.000 0.946 129 V CB 1.688 33.516 31.823 0.008 0.000 1.003 129 V HN 0.454 nan 8.190 nan 0.000 0.459 130 L N 5.158 126.422 121.223 0.068 0.000 2.406 130 L HA 0.630 4.970 4.340 0.000 0.000 0.270 130 L C -0.806 176.126 176.870 0.104 0.000 0.982 130 L CA 0.081 54.985 54.840 0.107 0.000 0.843 130 L CB 1.187 43.306 42.059 0.100 0.000 1.225 130 L HN 0.574 nan 8.230 nan 0.000 0.412 131 I N 5.638 126.277 120.570 0.116 0.000 2.331 131 I HA 0.445 4.615 4.170 0.000 0.000 0.292 131 I C -0.532 175.670 176.117 0.141 0.000 0.998 131 I CA -0.861 60.490 61.300 0.085 0.000 1.267 131 I CB 1.608 39.640 38.000 0.054 0.000 1.386 131 I HN 0.250 nan 8.210 nan 0.000 0.476 132 V N 6.093 126.075 119.914 0.113 0.000 2.459 132 V HA 0.414 4.534 4.120 0.000 0.000 0.295 132 V C -0.119 176.081 176.094 0.176 0.000 1.029 132 V CA -0.481 61.950 62.300 0.217 0.000 0.874 132 V CB 1.820 33.851 31.823 0.347 0.000 0.985 132 V HN 0.757 nan 8.190 nan 0.000 0.438 133 E N 1.837 122.206 120.200 0.280 0.000 2.359 133 E HA 0.362 4.712 4.350 0.000 0.000 0.266 133 E C -0.343 176.444 176.600 0.312 0.000 0.920 133 E CA -0.520 56.016 56.400 0.227 0.000 0.788 133 E CB 2.183 31.969 29.700 0.144 0.000 1.279 133 E HN 0.807 nan 8.360 nan 0.000 0.438 134 D N 1.866 122.381 120.400 0.191 0.000 2.290 134 D HA 0.048 4.688 4.640 0.000 0.000 0.224 134 D C 0.740 177.017 176.300 -0.039 0.000 0.967 134 D CA 0.432 54.478 54.000 0.077 0.000 0.893 134 D CB 0.628 41.484 40.800 0.094 0.000 1.037 134 D HN 0.321 nan 8.370 nan 0.000 0.477 135 I N -0.013 120.563 120.570 0.009 0.000 2.571 135 I HA 0.362 4.532 4.170 0.000 0.000 0.289 135 I C -1.591 174.549 176.117 0.038 0.000 1.115 135 I CA -0.951 60.348 61.300 -0.002 0.000 1.045 135 I CB 2.151 40.127 38.000 -0.039 0.000 1.238 135 I HN -0.182 nan 8.210 nan 0.000 0.424 136 I N 7.376 127.981 120.570 0.058 0.000 2.336 136 I HA 0.279 4.449 4.170 0.000 0.000 0.292 136 I C -0.072 176.089 176.117 0.073 0.000 0.991 136 I CA 0.021 61.374 61.300 0.089 0.000 1.227 136 I CB 1.638 39.722 38.000 0.140 0.000 1.366 136 I HN 0.675 nan 8.210 nan 0.000 0.466 137 D N 2.178 122.623 120.400 0.075 0.000 2.855 137 D HA -0.050 4.590 4.640 0.000 0.000 0.257 137 D C 1.877 178.224 176.300 0.078 0.000 1.542 137 D CA 1.125 55.169 54.000 0.074 0.000 1.164 137 D CB 0.167 41.017 40.800 0.083 0.000 1.004 137 D HN 0.546 nan 8.370 nan 0.000 0.293 138 T N -2.764 111.836 114.554 0.076 0.000 2.857 138 T HA 0.209 4.559 4.350 0.000 0.000 0.266 138 T C 1.731 176.480 174.700 0.082 0.000 1.048 138 T CA 1.430 63.572 62.100 0.070 0.000 1.139 138 T CB -0.193 68.710 68.868 0.060 0.000 0.874 138 T HN 0.538 nan 8.240 nan 0.000 0.455 139 G N 0.862 109.713 108.800 0.085 0.000 2.159 139 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 139 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 139 G C 0.741 175.652 174.900 0.018 0.000 0.986 139 G CA 0.517 45.678 45.100 0.101 0.000 0.651 139 G HN 0.556 nan 8.290 nan 0.000 0.523 140 K N 0.190 120.602 120.400 0.019 0.000 2.002 140 K HA 0.050 4.370 4.320 0.000 0.000 0.209 140 K C 2.741 179.320 176.600 -0.036 0.000 1.048 140 K CA 2.134 58.419 56.287 -0.004 0.000 0.930 140 K CB -0.606 31.903 32.500 0.015 0.000 0.714 140 K HN 0.323 nan 8.250 nan 0.000 0.438 141 T N 1.054 115.596 114.554 -0.020 0.000 2.653 141 T HA -0.220 4.130 4.350 0.000 0.000 0.268 141 T C 1.704 176.359 174.700 -0.074 0.000 1.035 141 T CA 1.537 63.619 62.100 -0.029 0.000 1.154 141 T CB -0.158 68.707 68.868 -0.006 0.000 0.862 141 T HN 0.082 nan 8.240 nan 0.000 0.441 142 M N 1.434 120.965 119.600 -0.116 0.000 2.080 142 M HA -0.157 4.323 4.480 0.000 0.000 0.260 142 M C 2.549 178.656 176.300 -0.322 0.000 1.068 142 M CA 1.739 56.893 55.300 -0.243 0.000 1.109 142 M CB -1.268 31.102 32.600 -0.384 0.000 1.342 142 M HN 0.531 nan 8.290 nan 0.000 0.405 143 Q N -0.624 118.992 119.800 -0.306 0.000 2.135 143 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 143 Q C 1.416 177.342 176.000 -0.124 0.000 0.981 143 Q CA 2.467 58.126 55.803 -0.240 0.000 0.856 143 Q CB -0.837 27.807 28.738 -0.156 0.000 0.902 143 Q HN 0.573 nan 8.270 nan 0.000 0.425 144 T N -1.294 113.209 114.554 -0.084 0.000 3.035 144 T HA 0.034 4.384 4.350 0.000 0.000 0.268 144 T C 1.679 176.357 174.700 -0.035 0.000 1.109 144 T CA 0.658 62.733 62.100 -0.042 0.000 1.119 144 T CB -0.027 68.826 68.868 -0.025 0.000 0.900 144 T HN 0.241 nan 8.240 nan 0.000 0.503 145 L N -0.376 120.811 121.223 -0.061 0.000 2.168 145 L HA 0.138 4.478 4.340 0.000 0.000 0.203 145 L C 2.254 179.108 176.870 -0.026 0.000 1.078 145 L CA 0.243 55.059 54.840 -0.039 0.000 0.780 145 L CB -0.224 41.804 42.059 -0.053 0.000 0.939 145 L HN 0.161 nan 8.230 nan 0.000 0.451 146 L N -0.386 120.802 121.223 -0.058 0.000 2.013 146 L HA -0.234 4.106 4.340 0.000 0.000 0.212 146 L C 2.677 179.549 176.870 0.004 0.000 1.073 146 L CA 1.735 56.557 54.840 -0.029 0.000 0.753 146 L CB -1.655 40.368 42.059 -0.059 0.000 0.890 146 L HN 0.245 nan 8.230 nan 0.000 0.432 147 S N -0.064 115.632 115.700 -0.007 0.000 2.378 147 S HA -0.233 4.237 4.470 0.000 0.000 0.221 147 S C 2.024 176.649 174.600 0.041 0.000 1.037 147 S CA 1.294 59.500 58.200 0.010 0.000 1.069 147 S CB -0.765 62.436 63.200 0.001 0.000 1.006 147 S HN 0.382 nan 8.310 nan 0.000 0.423 148 L N 1.581 122.837 121.223 0.056 0.000 2.021 148 L HA -0.194 4.146 4.340 0.000 0.000 0.215 148 L C 2.328 179.335 176.870 0.229 0.000 1.074 148 L CA 1.767 56.683 54.840 0.127 0.000 0.760 148 L CB -0.520 41.597 42.059 0.096 0.000 0.889 148 L HN 0.222 nan 8.230 nan 0.000 0.433 149 V N 0.566 120.565 119.914 0.141 0.000 2.270 149 V HA -0.265 3.855 4.120 0.000 0.000 0.245 149 V C 2.746 178.963 176.094 0.204 0.000 1.043 149 V CA 2.005 64.406 62.300 0.168 0.000 1.014 149 V CB -0.957 30.904 31.823 0.063 0.000 0.645 149 V HN 0.620 nan 8.190 nan 0.000 0.447 150 R N 1.684 122.246 120.500 0.103 0.000 2.211 150 R HA -0.256 4.084 4.340 0.000 0.000 0.240 150 R C 1.971 178.298 176.300 0.043 0.000 1.144 150 R CA 2.140 58.280 56.100 0.068 0.000 0.992 150 R CB -0.679 29.643 30.300 0.036 0.000 0.869 150 R HN 0.798 nan 8.270 nan 0.000 0.462 151 Q N 0.438 120.248 119.800 0.017 0.000 1.993 151 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 151 Q C 1.454 177.331 176.000 -0.205 0.000 0.984 151 Q CA 1.590 57.299 55.803 -0.156 0.000 0.837 151 Q CB -1.115 27.438 28.738 -0.309 0.000 0.902 151 Q HN 0.476 nan 8.270 nan 0.000 0.423 152 Y N 2.150 122.445 120.300 -0.008 0.000 2.821 152 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 152 Y C -0.159 175.734 175.900 -0.012 0.000 1.160 152 Y CA 0.602 58.696 58.100 -0.010 0.000 1.468 152 Y CB -1.684 36.769 38.460 -0.012 0.000 0.962 152 Y HN 0.293 nan 8.280 nan 0.000 0.579 153 N N -0.004 118.728 118.700 0.054 0.000 2.586 153 N HA -0.159 4.581 4.740 0.000 0.000 0.282 153 N C -3.062 172.476 175.510 0.046 0.000 1.171 153 N CA -0.372 52.697 53.050 0.032 0.000 0.733 153 N CB -0.302 38.190 38.487 0.009 0.000 0.910 153 N HN 0.184 nan 8.380 nan 0.000 0.548 154 P HA 0.181 nan 4.420 nan 0.000 0.287 154 P C 0.478 177.788 177.300 0.016 0.000 1.279 154 P CA -0.588 62.531 63.100 0.032 0.000 0.867 154 P CB 1.164 32.887 31.700 0.038 0.000 1.127 155 K N 1.772 122.172 120.400 -0.000 0.000 2.155 155 K HA 0.090 4.410 4.320 0.000 0.000 0.203 155 K C 0.464 177.074 176.600 0.017 0.000 1.052 155 K CA 1.383 57.668 56.287 -0.003 0.000 0.948 155 K CB -0.296 32.186 32.500 -0.030 0.000 0.728 155 K HN 0.606 nan 8.250 nan 0.000 0.448 156 M N -0.632 118.983 119.600 0.025 0.000 2.366 156 M HA 0.226 4.706 4.480 0.000 0.000 0.287 156 M C -1.926 174.406 176.300 0.053 0.000 1.083 156 M CA -0.547 54.779 55.300 0.045 0.000 0.934 156 M CB 1.507 34.144 32.600 0.062 0.000 1.852 156 M HN -0.273 nan 8.290 nan 0.000 0.502 157 V N 3.560 123.510 119.914 0.060 0.000 2.513 157 V HA 0.769 4.889 4.120 0.000 0.000 0.299 157 V C -0.571 175.579 176.094 0.093 0.000 1.035 157 V CA -0.495 61.848 62.300 0.071 0.000 0.889 157 V CB 1.926 33.786 31.823 0.062 0.000 0.988 157 V HN 0.851 nan 8.190 nan 0.000 0.440 158 K N 2.437 122.912 120.400 0.126 0.000 2.525 158 K HA 0.722 5.042 4.320 0.000 0.000 0.254 158 K C -1.548 175.178 176.600 0.211 0.000 0.934 158 K CA -0.338 56.048 56.287 0.165 0.000 0.802 158 K CB 2.343 34.995 32.500 0.253 0.000 1.295 158 K HN 0.459 nan 8.250 nan 0.000 0.433 159 V N 1.834 121.876 119.914 0.212 0.000 2.581 159 V HA 0.864 4.984 4.120 0.000 0.000 0.303 159 V C -0.703 175.592 176.094 0.336 0.000 1.041 159 V CA -0.989 61.465 62.300 0.257 0.000 0.907 159 V CB 1.706 33.696 31.823 0.278 0.000 0.994 159 V HN 0.848 nan 8.190 nan 0.000 0.442 160 A N 2.738 125.777 122.820 0.364 0.000 2.340 160 A HA 0.760 5.080 4.320 0.000 0.000 0.297 160 A C -0.341 177.491 177.584 0.413 0.000 1.195 160 A CA -0.379 51.915 52.037 0.429 0.000 0.769 160 A CB 1.509 20.751 19.000 0.403 0.000 1.163 160 A HN 0.692 nan 8.150 nan 0.000 0.472 161 S N 1.705 117.596 115.700 0.318 0.000 2.549 161 S HA 0.519 4.989 4.470 0.000 0.000 0.297 161 S C 0.902 175.541 174.600 0.065 0.000 1.115 161 S CA -0.677 57.648 58.200 0.208 0.000 1.059 161 S CB 1.104 64.386 63.200 0.137 0.000 1.046 161 S HN 0.750 nan 8.310 nan 0.000 0.506 162 L N 3.580 124.622 121.223 -0.302 0.000 2.127 162 L HA 0.411 4.751 4.340 0.000 0.000 0.203 162 L C -0.512 176.301 176.870 -0.095 0.000 1.080 162 L CA 1.194 55.690 54.840 -0.573 0.000 0.768 162 L CB -0.055 41.263 42.059 -1.235 0.000 0.924 162 L HN 0.587 nan 8.230 nan 0.000 0.444 163 L N -1.034 120.140 121.223 -0.082 0.000 2.376 163 L HA 0.546 4.886 4.340 0.000 0.000 0.258 163 L C -1.306 175.576 176.870 0.019 0.000 1.013 163 L CA -0.728 54.116 54.840 0.007 0.000 0.822 163 L CB 2.389 44.414 42.059 -0.056 0.000 1.388 163 L HN -0.376 nan 8.230 nan 0.000 0.413 164 V N 1.023 120.960 119.914 0.038 0.000 2.697 164 V HA 0.301 4.421 4.120 0.000 0.000 0.300 164 V C -0.642 175.473 176.094 0.035 0.000 1.115 164 V CA -1.021 61.300 62.300 0.036 0.000 0.912 164 V CB 1.874 33.715 31.823 0.029 0.000 1.024 164 V HN 0.610 nan 8.190 nan 0.000 0.431 165 K N 3.315 123.737 120.400 0.037 0.000 2.218 165 K HA 0.531 4.851 4.320 0.000 0.000 0.276 165 K C -0.173 176.450 176.600 0.038 0.000 1.022 165 K CA -0.635 55.676 56.287 0.041 0.000 0.946 165 K CB 1.513 34.040 32.500 0.045 0.000 1.000 165 K HN 0.498 nan 8.250 nan 0.000 0.468 166 R N 1.808 122.330 120.500 0.037 0.000 2.216 166 R HA 0.160 4.500 4.340 0.000 0.000 0.332 166 R C -0.538 175.782 176.300 0.034 0.000 1.056 166 R CA 0.147 56.265 56.100 0.030 0.000 0.901 166 R CB 0.706 31.022 30.300 0.026 0.000 1.039 166 R HN 0.689 nan 8.270 nan 0.000 0.456 167 T N 0.854 115.428 114.554 0.033 0.000 2.889 167 T HA 0.266 4.616 4.350 0.000 0.000 0.315 167 T C -2.316 172.402 174.700 0.031 0.000 1.291 167 T CA -1.343 60.778 62.100 0.035 0.000 1.028 167 T CB 1.962 70.856 68.868 0.044 0.000 1.235 167 T HN 0.230 nan 8.240 nan 0.000 0.491 168 P HA 0.196 nan 4.420 nan 0.000 0.231 168 P C 0.878 178.195 177.300 0.029 0.000 1.168 168 P CA 0.338 63.453 63.100 0.025 0.000 0.779 168 P CB 0.173 31.885 31.700 0.021 0.000 0.844 169 R N -0.520 120.001 120.500 0.035 0.000 2.335 169 R HA 0.176 4.516 4.340 0.000 0.000 0.223 169 R C 0.724 177.051 176.300 0.045 0.000 0.940 169 R CA 0.047 56.170 56.100 0.039 0.000 1.086 169 R CB -0.144 30.181 30.300 0.043 0.000 1.073 169 R HN 0.045 nan 8.270 nan 0.000 0.504 170 S N 0.455 116.182 115.700 0.046 0.000 2.499 170 S HA 0.097 4.567 4.470 0.000 0.000 0.279 170 S C 1.301 175.935 174.600 0.057 0.000 1.219 170 S CA -0.844 57.390 58.200 0.056 0.000 1.062 170 S CB 1.580 64.815 63.200 0.057 0.000 0.978 170 S HN 0.164 nan 8.310 nan 0.000 0.489 171 V N 3.222 123.177 119.914 0.069 0.000 3.383 171 V HA 0.264 4.384 4.120 0.000 0.000 0.272 171 V C 1.415 177.559 176.094 0.084 0.000 1.181 171 V CA 1.001 63.342 62.300 0.069 0.000 1.171 171 V CB -1.583 30.279 31.823 0.065 0.000 0.800 171 V HN 1.583 nan 8.190 nan 0.000 0.515 172 G N -0.677 108.173 108.800 0.083 0.000 2.179 172 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 172 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 172 G C -0.140 174.809 174.900 0.081 0.000 1.010 172 G CA 0.492 45.631 45.100 0.064 0.000 0.736 172 G HN 1.167 nan 8.290 nan 0.000 0.513 173 Y N 0.489 120.794 120.300 0.009 0.000 2.411 173 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 173 Y C 0.386 176.288 175.900 0.004 0.000 1.186 173 Y CA -0.475 57.629 58.100 0.007 0.000 1.381 173 Y CB 0.850 39.318 38.460 0.012 0.000 1.273 173 Y HN 0.119 nan 8.280 nan 0.000 0.546 174 K N 8.109 127.921 120.400 -0.981 0.000 2.545 174 K HA 0.447 4.767 4.320 0.000 0.000 0.252 174 K C -2.613 173.413 176.600 -0.956 0.000 0.948 174 K CA -2.191 53.658 56.287 -0.729 0.000 0.827 174 K CB 1.278 33.566 32.500 -0.353 0.000 1.128 174 K HN 0.407 nan 8.250 nan 0.000 0.429 175 P HA -0.025 nan 4.420 nan 0.000 0.276 175 P C -0.259 176.888 177.300 -0.255 0.000 1.264 175 P CA -0.012 62.931 63.100 -0.263 0.000 0.815 175 P CB 0.602 32.308 31.700 0.010 0.000 1.121 176 D N -1.556 118.721 120.400 -0.205 0.000 2.262 176 D HA 0.071 4.711 4.640 0.000 0.000 0.212 176 D C 0.059 175.909 176.300 -0.750 0.000 0.964 176 D CA 1.297 54.993 54.000 -0.506 0.000 0.875 176 D CB 0.038 40.456 40.800 -0.636 0.000 0.996 176 D HN 0.238 nan 8.370 nan 0.000 0.497 177 F N 0.976 120.942 119.950 0.026 0.000 2.499 177 F HA 0.319 4.846 4.527 -0.000 0.000 0.333 177 F C -0.188 175.631 175.800 0.031 0.000 1.138 177 F CA -1.017 56.998 58.000 0.024 0.000 0.945 177 F CB 1.843 40.874 39.000 0.052 0.000 1.181 177 F HN -0.414 nan 8.300 nan 0.000 0.435 178 V N 2.442 122.429 119.914 0.121 0.000 2.435 178 V HA 0.511 4.631 4.120 0.000 0.000 0.290 178 V C 0.791 176.897 176.094 0.020 0.000 1.030 178 V CA -0.441 61.898 62.300 0.065 0.000 0.881 178 V CB 1.229 33.051 31.823 -0.002 0.000 0.983 178 V HN 0.945 nan 8.190 nan 0.000 0.445 179 G N 3.258 112.075 108.800 0.028 0.000 2.404 179 G HA2 0.095 4.055 3.960 0.000 0.000 0.213 179 G HA3 0.095 4.055 3.960 0.000 0.000 0.213 179 G C 0.003 174.725 174.900 -0.295 0.000 1.189 179 G CA 0.821 45.862 45.100 -0.100 0.000 0.796 179 G HN 0.477 nan 8.290 nan 0.000 0.532 180 F N -1.045 118.860 119.950 -0.076 0.000 2.628 180 F HA 0.429 4.956 4.527 -0.000 0.000 0.309 180 F C -0.566 175.194 175.800 -0.067 0.000 1.108 180 F CA -1.519 56.433 58.000 -0.080 0.000 0.971 180 F CB 2.017 40.953 39.000 -0.106 0.000 1.279 180 F HN 0.038 nan 8.300 nan 0.000 0.441 181 E N 4.241 124.520 120.200 0.132 0.000 2.134 181 E HA 0.670 5.020 4.350 0.000 0.000 0.278 181 E C -1.140 175.493 176.600 0.054 0.000 0.959 181 E CA -0.480 55.957 56.400 0.063 0.000 0.783 181 E CB 1.109 30.821 29.700 0.021 0.000 1.095 181 E HN 0.680 nan 8.360 nan 0.000 0.399 182 I N 0.860 121.458 120.570 0.047 0.000 3.237 182 I HA 0.719 4.889 4.170 0.000 0.000 0.308 182 I C -2.639 173.517 176.117 0.065 0.000 1.093 182 I CA -3.209 58.120 61.300 0.049 0.000 1.001 182 I CB 1.906 39.941 38.000 0.059 0.000 1.245 182 I HN 0.290 nan 8.210 nan 0.000 0.485 183 P HA 0.151 nan 4.420 nan 0.000 0.279 183 P C -1.001 176.348 177.300 0.083 0.000 1.252 183 P CA -0.114 63.042 63.100 0.094 0.000 0.811 183 P CB 0.436 32.212 31.700 0.128 0.000 1.035 184 D N 1.088 121.523 120.400 0.059 0.000 2.821 184 D HA -0.049 4.591 4.640 0.000 0.000 0.224 184 D C -0.358 175.971 176.300 0.047 0.000 1.071 184 D CA 0.784 54.815 54.000 0.052 0.000 1.182 184 D CB -0.920 39.907 40.800 0.044 0.000 1.161 184 D HN 0.126 nan 8.370 nan 0.000 0.449 185 K N 0.595 121.020 120.400 0.042 0.000 2.208 185 K HA 0.337 4.657 4.320 0.000 0.000 0.247 185 K C -0.680 175.936 176.600 0.025 0.000 0.953 185 K CA -1.067 55.220 56.287 0.000 0.000 0.837 185 K CB 1.399 33.830 32.500 -0.115 0.000 1.131 185 K HN 0.020 nan 8.250 nan 0.000 0.431 186 F N 3.258 123.124 119.950 -0.141 0.000 2.390 186 F HA 0.216 4.743 4.527 -0.000 0.000 0.361 186 F C -0.179 175.498 175.800 -0.206 0.000 1.124 186 F CA -0.526 57.385 58.000 -0.149 0.000 1.149 186 F CB 0.541 39.441 39.000 -0.166 0.000 1.160 186 F HN 0.169 nan 8.300 nan 0.000 0.501 187 V N 4.866 124.477 119.914 -0.506 0.000 2.994 187 V HA 0.954 5.074 4.120 0.000 0.000 0.318 187 V C -0.822 174.974 176.094 -0.497 0.000 1.085 187 V CA -0.767 61.289 62.300 -0.407 0.000 0.998 187 V CB 1.462 33.137 31.823 -0.246 0.000 1.063 187 V HN 0.656 nan 8.190 nan 0.000 0.447 188 V N -1.661 118.023 119.914 -0.382 0.000 3.188 188 V HA 1.094 5.214 4.120 0.000 0.000 0.305 188 V C 0.148 176.112 176.094 -0.216 0.000 1.232 188 V CA -0.204 61.884 62.300 -0.354 0.000 1.043 188 V CB 0.799 32.216 31.823 -0.677 0.000 1.068 188 V HN 2.724 nan 8.190 nan 0.000 0.439 189 G N 0.285 109.034 108.800 -0.085 0.000 2.629 189 G HA2 0.320 4.280 3.960 0.000 0.000 0.686 189 G HA3 0.320 4.280 3.960 0.000 0.000 0.686 189 G C -0.576 174.394 174.900 0.115 0.000 1.232 189 G CA 0.503 45.618 45.100 0.025 0.000 0.803 189 G HN 2.690 nan 8.290 nan 0.000 0.638 190 Y N -1.551 118.754 120.300 0.007 0.000 2.799 190 Y HA -0.272 4.278 4.550 0.000 0.000 0.472 190 Y C 2.305 178.207 175.900 0.003 0.000 1.164 190 Y CA 4.477 62.592 58.100 0.024 0.000 2.709 190 Y CB -1.612 36.849 38.460 0.001 0.000 1.143 190 Y HN 2.319 nan 8.280 nan 0.000 0.607 191 A N 0.765 123.315 122.820 -0.450 0.000 2.127 191 A HA 0.486 4.806 4.320 0.000 0.000 0.204 191 A C 0.355 177.839 177.584 -0.166 0.000 1.243 191 A CA 0.407 52.157 52.037 -0.479 0.000 0.887 191 A CB 0.034 18.774 19.000 -0.433 0.000 0.933 191 A HN 0.306 nan 8.150 nan 0.000 0.479 192 L N 2.434 123.615 121.223 -0.070 0.000 2.289 192 L HA 0.344 4.684 4.340 0.000 0.000 0.285 192 L C -0.578 176.304 176.870 0.020 0.000 1.049 192 L CA -0.749 54.066 54.840 -0.042 0.000 0.804 192 L CB 1.087 43.081 42.059 -0.108 0.000 1.195 192 L HN 0.456 nan 8.230 nan 0.000 0.428 193 D N 1.663 122.114 120.400 0.084 0.000 2.392 193 D HA 0.224 4.864 4.640 0.000 0.000 0.246 193 D C -1.434 175.068 176.300 0.338 0.000 1.013 193 D CA -0.490 53.633 54.000 0.205 0.000 0.993 193 D CB 2.581 43.476 40.800 0.158 0.000 1.219 193 D HN 0.376 nan 8.370 nan 0.000 0.538 194 Y N 0.858 121.360 120.300 0.338 0.000 2.402 194 Y HA 0.205 4.755 4.550 0.000 0.000 0.325 194 Y C -0.616 175.496 175.900 0.352 0.000 1.009 194 Y CA -1.007 57.335 58.100 0.403 0.000 1.278 194 Y CB 0.007 38.811 38.460 0.574 0.000 1.105 194 Y HN 0.444 nan 8.280 nan 0.000 0.476 195 N N 4.785 123.457 118.700 -0.046 0.000 2.727 195 N HA -0.256 4.484 4.740 0.000 0.000 0.249 195 N C -0.119 175.397 175.510 0.011 0.000 1.048 195 N CA 1.552 54.574 53.050 -0.047 0.000 0.714 195 N CB -0.960 37.484 38.487 -0.072 0.000 0.959 195 N HN 0.949 nan 8.380 nan 0.000 0.544 196 E N -4.663 115.533 120.200 -0.007 0.000 3.496 196 E HA -0.305 4.045 4.350 0.000 0.000 0.300 196 E C -0.578 175.854 176.600 -0.281 0.000 0.877 196 E CA 1.101 57.428 56.400 -0.122 0.000 1.050 196 E CB -1.719 27.866 29.700 -0.192 0.000 1.532 196 E HN 0.644 nan 8.360 nan 0.000 0.447 197 Y N -0.829 119.369 120.300 -0.171 0.000 2.534 197 Y HA 0.418 4.968 4.550 0.000 0.000 0.329 197 Y C 1.164 176.874 175.900 -0.316 0.000 1.154 197 Y CA -0.524 57.300 58.100 -0.460 0.000 1.192 197 Y CB 0.564 38.317 38.460 -1.178 0.000 1.275 197 Y HN -0.000 nan 8.280 nan 0.000 0.491 198 F N -1.748 118.211 119.950 0.015 0.000 2.748 198 F HA -0.312 4.215 4.527 0.000 0.000 0.370 198 F C 1.557 177.345 175.800 -0.019 0.000 0.620 198 F CA 0.350 58.190 58.000 -0.266 0.000 1.233 198 F CB -1.344 37.469 39.000 -0.311 0.000 1.708 198 F HN 0.412 nan 8.300 nan 0.000 0.298 199 R N 1.769 122.373 120.500 0.174 0.000 2.105 199 R HA -0.134 4.206 4.340 0.000 0.000 0.239 199 R C 1.898 178.298 176.300 0.166 0.000 1.135 199 R CA 2.154 58.340 56.100 0.142 0.000 0.967 199 R CB -0.620 29.734 30.300 0.089 0.000 0.861 199 R HN 0.662 nan 8.270 nan 0.000 0.442 200 D N -1.044 119.498 120.400 0.237 0.000 2.339 200 D HA -0.050 4.590 4.640 0.000 0.000 0.217 200 D C 0.126 176.574 176.300 0.247 0.000 1.050 200 D CA -0.240 53.901 54.000 0.234 0.000 0.856 200 D CB -0.156 40.790 40.800 0.244 0.000 0.922 200 D HN 0.096 nan 8.370 nan 0.000 0.518 201 L N 2.068 123.453 121.223 0.271 0.000 2.319 201 L HA 0.226 4.566 4.340 0.000 0.000 0.280 201 L C 0.387 177.316 176.870 0.098 0.000 1.099 201 L CA -0.181 54.780 54.840 0.202 0.000 0.828 201 L CB 0.987 43.155 42.059 0.183 0.000 1.150 201 L HN -0.259 nan 8.230 nan 0.000 0.442 202 N N 1.790 120.466 118.700 -0.041 0.000 2.409 202 N HA 0.055 4.795 4.740 0.000 0.000 0.174 202 N C -0.324 175.184 175.510 -0.002 0.000 1.037 202 N CA 0.513 53.546 53.050 -0.029 0.000 0.898 202 N CB -0.349 38.000 38.487 -0.231 0.000 1.010 202 N HN 0.736 nan 8.380 nan 0.000 0.445 203 H N -0.534 118.613 119.070 0.127 0.000 2.482 203 H HA 0.443 4.999 4.556 0.000 0.000 0.344 203 H C -0.401 174.934 175.328 0.012 0.000 1.151 203 H CA -0.947 55.114 56.048 0.021 0.000 1.300 203 H CB 1.606 31.334 29.762 -0.057 0.000 1.494 203 H HN -0.223 nan 8.280 nan 0.000 0.542 204 V N 2.631 122.602 119.914 0.094 0.000 2.498 204 V HA 0.162 4.282 4.120 0.000 0.000 0.279 204 V C -0.162 175.959 176.094 0.046 0.000 1.048 204 V CA 0.010 62.324 62.300 0.023 0.000 0.967 204 V CB 0.349 32.137 31.823 -0.058 0.000 0.988 204 V HN 0.847 nan 8.190 nan 0.000 0.473 205 C N 3.679 122.965 119.300 -0.024 0.000 3.318 205 C HA 0.643 5.103 4.460 0.000 0.000 0.329 205 C C -0.243 174.613 174.990 -0.223 0.000 1.449 205 C CA -0.899 58.086 59.018 -0.057 0.000 1.397 205 C CB 2.071 29.774 27.740 -0.062 0.000 1.810 205 C HN 0.533 nan 8.230 nan 0.000 0.449 206 V N 2.591 122.309 119.914 -0.325 0.000 2.407 206 V HA 0.375 4.495 4.120 0.000 0.000 0.278 206 V C 0.296 176.240 176.094 -0.251 0.000 1.037 206 V CA -0.081 61.996 62.300 -0.373 0.000 0.900 206 V CB 0.846 32.342 31.823 -0.545 0.000 0.983 206 V HN 0.597 nan 8.190 nan 0.000 0.459 207 I N 3.192 123.628 120.570 -0.223 0.000 3.004 207 I HA 0.374 4.544 4.170 0.000 0.000 0.287 207 I C 0.853 176.901 176.117 -0.115 0.000 1.144 207 I CA -0.031 61.155 61.300 -0.189 0.000 1.353 207 I CB 0.669 38.557 38.000 -0.188 0.000 1.417 207 I HN 0.721 nan 8.210 nan 0.000 0.602 208 S N 1.340 117.003 115.700 -0.061 0.000 2.722 208 S HA 0.311 4.781 4.470 0.000 0.000 0.292 208 S C 0.624 175.199 174.600 -0.041 0.000 1.135 208 S CA -0.705 57.472 58.200 -0.038 0.000 1.003 208 S CB 2.175 65.375 63.200 0.001 0.000 1.067 208 S HN 0.602 nan 8.310 nan 0.000 0.546 209 E N 1.089 121.265 120.200 -0.040 0.000 2.072 209 E HA -0.100 4.250 4.350 0.000 0.000 0.191 209 E C 2.300 178.881 176.600 -0.032 0.000 0.985 209 E CA 1.913 58.286 56.400 -0.044 0.000 0.801 209 E CB -1.039 28.638 29.700 -0.038 0.000 0.750 209 E HN 0.930 nan 8.360 nan 0.000 0.452 210 T N -1.173 113.367 114.554 -0.022 0.000 2.595 210 T HA -0.147 4.203 4.350 0.000 0.000 0.264 210 T C 2.114 176.778 174.700 -0.060 0.000 1.058 210 T CA 1.990 64.070 62.100 -0.034 0.000 1.166 210 T CB -0.981 67.872 68.868 -0.025 0.000 0.863 210 T HN 0.164 nan 8.240 nan 0.000 0.415 211 G N 1.013 109.806 108.800 -0.011 0.000 2.448 211 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 211 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 211 G C 1.706 176.684 174.900 0.130 0.000 1.127 211 G CA 0.881 45.972 45.100 -0.015 0.000 0.766 211 G HN 0.579 nan 8.290 nan 0.000 0.552 212 K N 0.576 121.014 120.400 0.064 0.000 2.103 212 K HA 0.129 4.449 4.320 0.000 0.000 0.204 212 K C 2.643 179.302 176.600 0.098 0.000 1.052 212 K CA 1.042 57.310 56.287 -0.031 0.000 0.945 212 K CB -0.171 32.208 32.500 -0.202 0.000 0.722 212 K HN 0.225 nan 8.250 nan 0.000 0.443 213 A N 1.390 124.225 122.820 0.025 0.000 2.123 213 A HA -0.059 4.261 4.320 0.000 0.000 0.214 213 A C 1.876 179.463 177.584 0.005 0.000 1.152 213 A CA 0.779 52.832 52.037 0.027 0.000 0.728 213 A CB -0.145 18.848 19.000 -0.012 0.000 0.814 213 A HN 0.263 nan 8.150 nan 0.000 0.464 214 K N -1.273 119.079 120.400 -0.080 0.000 2.323 214 K HA -0.009 4.311 4.320 0.000 0.000 0.197 214 K C -0.731 175.689 176.600 -0.300 0.000 1.043 214 K CA 0.325 56.472 56.287 -0.233 0.000 0.997 214 K CB -0.013 32.275 32.500 -0.353 0.000 0.807 214 K HN 0.349 nan 8.250 nan 0.000 0.497 215 Y N 3.313 123.643 120.300 0.050 0.000 2.880 215 Y HA 0.217 4.767 4.550 0.000 0.000 0.329 215 Y C 0.253 176.136 175.900 -0.027 0.000 1.156 215 Y CA -1.069 56.968 58.100 -0.104 0.000 1.348 215 Y CB 0.398 38.842 38.460 -0.028 0.000 1.280 215 Y HN 0.009 nan 8.280 nan 0.000 0.516 216 K N 0.489 120.937 120.400 0.080 0.000 2.261 216 K HA 0.932 5.252 4.320 0.000 0.000 0.242 216 K C -0.580 176.030 176.600 0.016 0.000 1.083 216 K CA -0.798 55.517 56.287 0.045 0.000 0.880 216 K CB 1.005 33.565 32.500 0.101 0.000 1.353 216 K HN 0.282 nan 8.250 nan 0.000 0.486 217 A N 0.000 122.825 122.820 0.008 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 52.043 52.037 0.010 0.000 0.836 217 A CB 0.000 19.007 19.000 0.012 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486