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 2ab0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASALVCLAP GSEETEAVTT IDLLVRGGIK VTTASVASDG NLAITCSRGV DATA SEQUENCE KLLADAPLVE VADGEYDVIV LPGGIKGAEC FRDSTLLVET VKQFHRSGRI DATA SEQUENCE VAAICAAPAT VLVPHDIFPI GNMTGFPTLK DKIPAEQWLD KRVVWDARVK DATA SEQUENCE LLTSQGPGTA IDFGLKIIDL LVGREKAHEV ASQLVMAAGI YNYYE 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 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 A N 1.146 123.959 122.820 -0.012 0.000 2.322 3 A HA 0.843 5.163 4.320 0.000 0.000 0.269 3 A C 0.236 177.832 177.584 0.021 0.000 1.094 3 A CA -0.032 52.004 52.037 -0.001 0.000 0.807 3 A CB 0.834 19.827 19.000 -0.013 0.000 1.047 3 A HN 0.475 nan 8.150 nan 0.000 0.487 4 S N -0.940 114.794 115.700 0.057 0.000 2.588 4 S HA 0.820 5.290 4.470 0.000 0.000 0.275 4 S C -0.656 174.056 174.600 0.187 0.000 1.130 4 S CA 0.057 58.331 58.200 0.125 0.000 0.855 4 S CB 1.974 65.261 63.200 0.145 0.000 1.116 4 S HN 1.659 nan 8.310 nan 0.000 0.472 5 A N 1.239 124.178 122.820 0.198 0.000 2.449 5 A HA 0.793 5.113 4.320 0.000 0.000 0.302 5 A C -1.734 175.862 177.584 0.020 0.000 1.048 5 A CA -0.559 51.553 52.037 0.124 0.000 0.708 5 A CB 1.164 20.178 19.000 0.025 0.000 1.274 5 A HN 0.652 nan 8.150 nan 0.000 0.410 6 L N 3.023 124.164 121.223 -0.136 0.000 2.276 6 L HA 0.638 4.978 4.340 0.000 0.000 0.286 6 L C -1.045 175.682 176.870 -0.239 0.000 1.024 6 L CA -0.209 54.402 54.840 -0.380 0.000 0.826 6 L CB 1.281 42.964 42.059 -0.627 0.000 1.211 6 L HN 0.400 nan 8.230 nan 0.000 0.422 7 V N 5.064 124.882 119.914 -0.162 0.000 2.347 7 V HA 0.333 4.453 4.120 0.000 0.000 0.280 7 V C -0.021 176.023 176.094 -0.083 0.000 1.021 7 V CA -0.567 61.678 62.300 -0.091 0.000 0.847 7 V CB 1.133 32.941 31.823 -0.025 0.000 0.990 7 V HN 0.845 nan 8.190 nan 0.000 0.444 8 C N 6.534 125.774 119.300 -0.100 0.000 2.463 8 C HA 0.678 5.138 4.460 0.000 0.000 0.380 8 C C 0.136 175.241 174.990 0.191 0.000 1.264 8 C CA -0.622 58.349 59.018 -0.079 0.000 2.161 8 C CB -0.060 27.419 27.740 -0.435 0.000 2.515 8 C HN 0.716 nan 8.230 nan 0.000 0.565 9 L N 2.831 124.192 121.223 0.230 0.000 2.408 9 L HA 0.783 5.123 4.340 0.000 0.000 0.268 9 L C 0.014 177.024 176.870 0.233 0.000 0.986 9 L CA -0.141 54.835 54.840 0.227 0.000 0.820 9 L CB 1.466 43.583 42.059 0.098 0.000 1.303 9 L HN 0.794 nan 8.230 nan 0.000 0.411 10 A N 3.187 126.058 122.820 0.084 0.000 2.479 10 A HA 0.949 5.269 4.320 0.000 0.000 0.296 10 A C -2.822 174.716 177.584 -0.076 0.000 1.121 10 A CA -1.823 50.208 52.037 -0.011 0.000 0.743 10 A CB 1.645 20.543 19.000 -0.171 0.000 1.323 10 A HN 0.399 nan 8.150 nan 0.000 0.415 11 P HA 0.283 nan 4.420 nan 0.000 0.263 11 P C 0.920 178.157 177.300 -0.105 0.000 1.195 11 P CA 2.170 65.232 63.100 -0.063 0.000 0.762 11 P CB 0.512 32.186 31.700 -0.043 0.000 0.799 12 G N 1.843 110.586 108.800 -0.096 0.000 2.176 12 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 12 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 12 G C 0.446 175.257 174.900 -0.148 0.000 0.979 12 G CA -0.094 44.937 45.100 -0.115 0.000 0.641 12 G HN 0.563 nan 8.290 nan 0.000 0.530 13 S N 0.682 116.287 115.700 -0.159 0.000 2.563 13 S HA 0.325 4.795 4.470 0.000 0.000 0.284 13 S C 0.470 175.013 174.600 -0.095 0.000 1.331 13 S CA -0.123 57.985 58.200 -0.154 0.000 1.047 13 S CB 1.234 64.374 63.200 -0.098 0.000 0.859 13 S HN 0.350 nan 8.310 nan 0.000 0.514 14 E N 2.645 122.792 120.200 -0.088 0.000 2.166 14 E HA 0.002 4.352 4.350 0.000 0.000 0.279 14 E C 1.241 177.820 176.600 -0.034 0.000 1.095 14 E CA -0.182 56.175 56.400 -0.071 0.000 0.888 14 E CB 0.513 30.159 29.700 -0.091 0.000 1.041 14 E HN 0.717 nan 8.360 nan 0.000 0.414 15 E N 2.990 123.173 120.200 -0.028 0.000 2.106 15 E HA -0.140 4.210 4.350 0.000 0.000 0.192 15 E C 1.137 177.739 176.600 0.002 0.000 0.984 15 E CA 1.093 57.488 56.400 -0.009 0.000 0.806 15 E CB -0.297 29.396 29.700 -0.011 0.000 0.750 15 E HN 0.295 nan 8.360 nan 0.000 0.458 16 T N 1.733 116.285 114.554 -0.002 0.000 2.746 16 T HA -0.137 4.213 4.350 0.000 0.000 0.267 16 T C 1.720 176.434 174.700 0.023 0.000 1.039 16 T CA 1.777 63.883 62.100 0.010 0.000 1.142 16 T CB -0.149 68.723 68.868 0.006 0.000 0.866 16 T HN 0.332 nan 8.240 nan 0.000 0.444 17 E N 1.021 121.229 120.200 0.013 0.000 2.051 17 E HA -0.069 4.281 4.350 0.000 0.000 0.192 17 E C 2.570 179.214 176.600 0.073 0.000 0.991 17 E CA 1.074 57.492 56.400 0.029 0.000 0.799 17 E CB -0.230 29.459 29.700 -0.018 0.000 0.748 17 E HN 0.471 nan 8.360 nan 0.000 0.449 18 A N 0.843 123.698 122.820 0.058 0.000 1.855 18 A HA -0.134 4.187 4.320 0.000 0.000 0.215 18 A C 2.512 180.135 177.584 0.065 0.000 1.191 18 A CA 1.246 53.328 52.037 0.076 0.000 0.613 18 A CB -0.676 18.360 19.000 0.060 0.000 0.829 18 A HN 0.120 nan 8.150 nan 0.000 0.442 19 V N -0.223 119.717 119.914 0.044 0.000 2.358 19 V HA -0.193 3.927 4.120 0.000 0.000 0.246 19 V C 2.732 178.850 176.094 0.039 0.000 1.047 19 V CA 2.367 64.688 62.300 0.034 0.000 1.035 19 V CB -1.229 30.608 31.823 0.023 0.000 0.658 19 V HN 0.606 nan 8.190 nan 0.000 0.452 20 T N -0.235 114.348 114.554 0.049 0.000 2.720 20 T HA -0.215 4.135 4.350 0.000 0.000 0.268 20 T C 1.962 176.700 174.700 0.062 0.000 1.037 20 T CA 2.184 64.315 62.100 0.053 0.000 1.144 20 T CB -0.416 68.490 68.868 0.064 0.000 0.864 20 T HN 0.550 nan 8.240 nan 0.000 0.444 21 T N 2.129 116.741 114.554 0.096 0.000 2.708 21 T HA 0.003 4.354 4.350 0.000 0.000 0.266 21 T C 1.998 176.716 174.700 0.030 0.000 1.037 21 T CA 1.015 63.170 62.100 0.092 0.000 1.146 21 T CB -0.463 68.513 68.868 0.180 0.000 0.865 21 T HN 0.319 nan 8.240 nan 0.000 0.435 22 I N 1.357 121.946 120.570 0.033 0.000 2.127 22 I HA -0.210 3.961 4.170 0.000 0.000 0.241 22 I C 2.621 178.740 176.117 0.003 0.000 1.075 22 I CA 1.451 62.759 61.300 0.013 0.000 1.334 22 I CB -0.390 37.621 38.000 0.018 0.000 1.040 22 I HN 0.188 nan 8.210 nan 0.000 0.405 23 D N 0.964 121.369 120.400 0.008 0.000 2.104 23 D HA -0.179 4.461 4.640 0.000 0.000 0.194 23 D C 2.104 178.398 176.300 -0.010 0.000 0.994 23 D CA 1.638 55.639 54.000 0.001 0.000 0.830 23 D CB -0.050 40.754 40.800 0.007 0.000 0.959 23 D HN 0.074 nan 8.370 nan 0.000 0.452 24 L N 0.476 121.693 121.223 -0.011 0.000 2.046 24 L HA -0.097 4.243 4.340 0.000 0.000 0.208 24 L C 2.637 179.478 176.870 -0.049 0.000 1.077 24 L CA 0.976 55.798 54.840 -0.030 0.000 0.747 24 L CB -0.721 41.322 42.059 -0.028 0.000 0.896 24 L HN 0.158 nan 8.230 nan 0.000 0.432 25 L N -1.820 119.373 121.223 -0.049 0.000 2.046 25 L HA -0.214 4.126 4.340 0.000 0.000 0.208 25 L C 2.439 179.284 176.870 -0.041 0.000 1.077 25 L CA 0.821 55.625 54.840 -0.059 0.000 0.747 25 L CB -0.680 41.346 42.059 -0.055 0.000 0.896 25 L HN 0.090 nan 8.230 nan 0.000 0.432 26 V N -0.144 119.755 119.914 -0.026 0.000 2.343 26 V HA -0.264 3.856 4.120 0.000 0.000 0.247 26 V C 2.574 178.653 176.094 -0.026 0.000 1.051 26 V CA 1.651 63.940 62.300 -0.019 0.000 1.036 26 V CB -0.657 31.160 31.823 -0.009 0.000 0.654 26 V HN 0.411 nan 8.190 nan 0.000 0.451 27 R N 0.308 120.789 120.500 -0.031 0.000 2.127 27 R HA -0.103 4.237 4.340 0.000 0.000 0.238 27 R C 2.224 178.496 176.300 -0.048 0.000 1.134 27 R CA 1.326 57.404 56.100 -0.037 0.000 0.975 27 R CB -0.614 29.662 30.300 -0.040 0.000 0.865 27 R HN 0.585 nan 8.270 nan 0.000 0.447 28 G N -0.840 107.926 108.800 -0.058 0.000 2.848 28 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 28 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 28 G C 0.838 175.705 174.900 -0.055 0.000 1.152 28 G CA 0.403 45.461 45.100 -0.070 0.000 0.789 28 G HN 0.461 nan 8.290 nan 0.000 0.531 29 G N -0.313 108.463 108.800 -0.040 0.000 2.136 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 29 G C 0.245 175.131 174.900 -0.024 0.000 0.989 29 G CA 0.153 45.235 45.100 -0.029 0.000 0.682 29 G HN 0.483 nan 8.290 nan 0.000 0.522 30 I N 0.764 121.319 120.570 -0.026 0.000 2.365 30 I HA 0.272 4.442 4.170 0.000 0.000 0.291 30 I C 0.857 176.977 176.117 0.006 0.000 1.004 30 I CA -0.612 60.680 61.300 -0.013 0.000 1.311 30 I CB 1.397 39.382 38.000 -0.026 0.000 1.401 30 I HN 0.002 nan 8.210 nan 0.000 0.491 31 K N 6.307 126.721 120.400 0.025 0.000 2.349 31 K HA 0.337 4.657 4.320 0.000 0.000 0.288 31 K C -1.132 175.510 176.600 0.070 0.000 1.058 31 K CA -0.287 56.026 56.287 0.043 0.000 0.953 31 K CB 0.763 33.292 32.500 0.048 0.000 0.997 31 K HN 0.405 nan 8.250 nan 0.000 0.477 32 V N 4.105 124.051 119.914 0.052 0.000 2.398 32 V HA 0.215 4.335 4.120 0.000 0.000 0.286 32 V C -0.144 175.980 176.094 0.050 0.000 1.026 32 V CA -0.684 61.643 62.300 0.044 0.000 0.868 32 V CB 1.723 33.555 31.823 0.015 0.000 0.982 32 V HN 0.793 nan 8.190 nan 0.000 0.443 33 T N 3.336 117.914 114.554 0.041 0.000 2.771 33 T HA 0.480 4.830 4.350 0.000 0.000 0.281 33 T C 0.202 174.868 174.700 -0.057 0.000 0.982 33 T CA -0.420 61.687 62.100 0.012 0.000 0.978 33 T CB 1.228 70.123 68.868 0.046 0.000 0.930 33 T HN 0.881 nan 8.240 nan 0.000 0.447 34 T N 0.368 114.906 114.554 -0.027 0.000 2.837 34 T HA 0.753 5.103 4.350 0.000 0.000 0.285 34 T C -0.241 174.438 174.700 -0.034 0.000 0.984 34 T CA -0.960 61.121 62.100 -0.031 0.000 1.049 34 T CB 1.321 70.188 68.868 -0.002 0.000 0.947 34 T HN 0.647 nan 8.240 nan 0.000 0.472 35 A N 2.356 125.148 122.820 -0.046 0.000 2.318 35 A HA 0.697 5.017 4.320 0.000 0.000 0.317 35 A C 0.302 177.889 177.584 0.004 0.000 1.159 35 A CA -0.870 51.145 52.037 -0.037 0.000 0.799 35 A CB 1.343 20.292 19.000 -0.084 0.000 1.194 35 A HN 0.956 nan 8.150 nan 0.000 0.479 36 S N 1.940 117.651 115.700 0.020 0.000 2.499 36 S HA 0.489 4.959 4.470 0.000 0.000 0.275 36 S C -0.281 174.350 174.600 0.052 0.000 1.257 36 S CA -0.266 57.959 58.200 0.043 0.000 1.050 36 S CB -0.041 63.178 63.200 0.032 0.000 0.937 36 S HN 0.759 nan 8.310 nan 0.000 0.490 37 V N 4.645 124.619 119.914 0.099 0.000 2.513 37 V HA 0.751 4.871 4.120 0.000 0.000 0.299 37 V C 0.778 176.937 176.094 0.109 0.000 1.035 37 V CA -0.162 62.209 62.300 0.119 0.000 0.889 37 V CB 0.727 32.690 31.823 0.233 0.000 0.988 37 V HN 1.492 nan 8.190 nan 0.000 0.440 38 A N 3.739 126.607 122.820 0.080 0.000 2.822 38 A HA -0.161 4.159 4.320 0.000 0.000 0.287 38 A C 0.994 178.602 177.584 0.041 0.000 1.479 38 A CA 1.151 53.225 52.037 0.061 0.000 0.779 38 A CB -1.901 17.142 19.000 0.072 0.000 1.022 38 A HN 0.942 nan 8.150 nan 0.000 0.532 39 S N -0.256 115.466 115.700 0.036 0.000 2.819 39 S HA 0.280 4.750 4.470 0.000 0.000 0.249 39 S C 0.286 174.899 174.600 0.021 0.000 1.030 39 S CA 0.275 58.490 58.200 0.025 0.000 1.052 39 S CB 0.238 63.453 63.200 0.024 0.000 1.017 39 S HN 0.681 nan 8.310 nan 0.000 0.576 40 D N 1.189 121.603 120.400 0.023 0.000 2.911 40 D HA -0.183 4.457 4.640 0.000 0.000 0.227 40 D C 1.046 177.357 176.300 0.018 0.000 1.164 40 D CA 1.329 55.341 54.000 0.019 0.000 0.782 40 D CB -1.522 39.287 40.800 0.016 0.000 1.094 40 D HN 0.740 nan 8.370 nan 0.000 0.425 41 G N -0.292 108.520 108.800 0.021 0.000 2.195 41 G HA2 -0.313 3.647 3.960 0.000 0.000 0.224 41 G HA3 -0.313 3.647 3.960 0.000 0.000 0.224 41 G C 0.156 175.067 174.900 0.018 0.000 0.990 41 G CA 0.150 45.262 45.100 0.019 0.000 0.639 41 G HN 0.466 nan 8.290 nan 0.000 0.514 42 N N 0.953 119.663 118.700 0.017 0.000 2.468 42 N HA 0.310 5.050 4.740 0.000 0.000 0.265 42 N C 1.622 177.142 175.510 0.016 0.000 1.199 42 N CA -0.001 53.057 53.050 0.014 0.000 0.928 42 N CB 0.573 39.067 38.487 0.012 0.000 1.059 42 N HN 0.288 nan 8.380 nan 0.000 0.467 43 L N 1.629 122.861 121.223 0.015 0.000 2.509 43 L HA 0.189 4.529 4.340 0.000 0.000 0.222 43 L C 0.908 177.787 176.870 0.014 0.000 1.123 43 L CA -0.039 54.810 54.840 0.015 0.000 0.856 43 L CB -0.199 41.869 42.059 0.014 0.000 0.985 43 L HN 0.471 nan 8.230 nan 0.000 0.456 44 A N 1.446 124.273 122.820 0.011 0.000 2.347 44 A HA 0.499 4.819 4.320 0.000 0.000 0.287 44 A C -0.214 177.374 177.584 0.006 0.000 1.199 44 A CA -0.145 51.896 52.037 0.008 0.000 0.851 44 A CB 0.071 19.074 19.000 0.005 0.000 1.118 44 A HN 0.065 nan 8.150 nan 0.000 0.525 45 I N 3.018 123.591 120.570 0.006 0.000 2.382 45 I HA 0.260 4.430 4.170 0.000 0.000 0.286 45 I C 0.074 176.188 176.117 -0.006 0.000 1.002 45 I CA -0.066 61.236 61.300 0.002 0.000 1.135 45 I CB 1.221 39.226 38.000 0.010 0.000 1.288 45 I HN 0.484 nan 8.210 nan 0.000 0.448 46 T N 5.421 119.968 114.554 -0.013 0.000 2.733 46 T HA 0.314 4.664 4.350 0.000 0.000 0.294 46 T C 0.424 175.107 174.700 -0.029 0.000 0.956 46 T CA -0.167 61.922 62.100 -0.018 0.000 0.987 46 T CB 0.485 69.342 68.868 -0.018 0.000 0.920 46 T HN 0.565 nan 8.240 nan 0.000 0.470 47 C N 2.275 121.558 119.300 -0.028 0.000 2.480 47 C HA 0.248 4.708 4.460 0.000 0.000 0.344 47 C C 2.620 177.582 174.990 -0.046 0.000 1.380 47 C CA -0.327 58.667 59.018 -0.040 0.000 2.386 47 C CB 0.782 28.504 27.740 -0.030 0.000 2.210 47 C HN 1.062 nan 8.230 nan 0.000 0.640 48 S N 0.439 116.104 115.700 -0.059 0.000 2.419 48 S HA -0.133 4.337 4.470 0.000 0.000 0.233 48 S C 1.239 175.809 174.600 -0.050 0.000 1.016 48 S CA 1.339 59.500 58.200 -0.065 0.000 0.974 48 S CB -0.245 62.905 63.200 -0.084 0.000 0.786 48 S HN 0.744 nan 8.310 nan 0.000 0.492 49 R N 0.346 120.821 120.500 -0.041 0.000 2.546 49 R HA 0.438 4.778 4.340 0.000 0.000 0.320 49 R C 1.274 177.559 176.300 -0.024 0.000 1.021 49 R CA 0.410 56.491 56.100 -0.031 0.000 1.088 49 R CB 0.376 30.660 30.300 -0.028 0.000 1.278 49 R HN 0.532 nan 8.270 nan 0.000 0.557 50 G N -0.593 108.192 108.800 -0.025 0.000 2.175 50 G HA2 -0.263 3.698 3.960 0.000 0.000 0.244 50 G HA3 -0.263 3.698 3.960 0.000 0.000 0.244 50 G C 0.065 174.956 174.900 -0.015 0.000 0.982 50 G CA 0.053 45.141 45.100 -0.019 0.000 0.641 50 G HN 0.154 nan 8.290 nan 0.000 0.527 51 V N 1.604 121.509 119.914 -0.015 0.000 2.585 51 V HA 0.271 4.391 4.120 0.000 0.000 0.296 51 V C 0.799 176.887 176.094 -0.009 0.000 1.035 51 V CA 0.567 62.861 62.300 -0.010 0.000 1.084 51 V CB 1.143 32.961 31.823 -0.008 0.000 0.953 51 V HN 0.323 nan 8.190 nan 0.000 0.483 52 K N 6.131 126.527 120.400 -0.005 0.000 2.235 52 K HA 0.647 4.967 4.320 0.000 0.000 0.266 52 K C -0.958 175.642 176.600 0.000 0.000 0.980 52 K CA -0.432 55.852 56.287 -0.004 0.000 0.849 52 K CB 1.473 33.971 32.500 -0.003 0.000 1.098 52 K HN 0.494 nan 8.250 nan 0.000 0.445 53 L N 3.653 124.878 121.223 0.002 0.000 2.319 53 L HA 0.559 4.899 4.340 0.000 0.000 0.267 53 L C -0.539 176.336 176.870 0.008 0.000 1.011 53 L CA -1.214 53.629 54.840 0.006 0.000 0.818 53 L CB 1.325 43.390 42.059 0.009 0.000 1.316 53 L HN 0.379 nan 8.230 nan 0.000 0.432 54 L N 1.869 123.097 121.223 0.009 0.000 2.305 54 L HA 0.599 4.940 4.340 0.000 0.000 0.284 54 L C 0.287 177.165 176.870 0.013 0.000 1.013 54 L CA -0.479 54.367 54.840 0.011 0.000 0.819 54 L CB 1.689 43.754 42.059 0.010 0.000 1.227 54 L HN 0.704 nan 8.230 nan 0.000 0.417 55 A N 1.927 124.756 122.820 0.015 0.000 2.366 55 A HA 0.176 4.496 4.320 0.000 0.000 0.249 55 A C 0.625 178.218 177.584 0.015 0.000 1.084 55 A CA -0.362 51.684 52.037 0.015 0.000 0.794 55 A CB 0.318 19.329 19.000 0.018 0.000 1.034 55 A HN 0.797 nan 8.150 nan 0.000 0.491 56 D N 0.129 120.538 120.400 0.014 0.000 2.123 56 D HA 0.229 4.869 4.640 0.000 0.000 0.200 56 D C 0.750 177.063 176.300 0.022 0.000 0.976 56 D CA 2.137 56.148 54.000 0.019 0.000 0.831 56 D CB -0.029 40.785 40.800 0.023 0.000 0.974 56 D HN 0.767 nan 8.370 nan 0.000 0.469 57 A N -0.383 122.448 122.820 0.019 0.000 2.610 57 A HA 0.563 4.883 4.320 0.000 0.000 0.291 57 A C -2.824 174.771 177.584 0.018 0.000 1.086 57 A CA -1.258 50.792 52.037 0.023 0.000 0.677 57 A CB 1.277 20.297 19.000 0.034 0.000 1.278 57 A HN -0.226 nan 8.150 nan 0.000 0.414 58 P HA 0.206 nan 4.420 nan 0.000 0.271 58 P C 1.004 178.314 177.300 0.017 0.000 1.216 58 P CA -0.345 62.767 63.100 0.020 0.000 0.776 58 P CB 0.576 32.289 31.700 0.023 0.000 0.881 59 L N 5.210 126.439 121.223 0.009 0.000 2.081 59 L HA -0.206 4.134 4.340 0.000 0.000 0.212 59 L C 1.981 178.862 176.870 0.019 0.000 1.080 59 L CA 1.929 56.767 54.840 -0.003 0.000 0.754 59 L CB -1.039 41.009 42.059 -0.019 0.000 0.893 59 L HN 0.148 nan 8.230 nan 0.000 0.433 60 V N 0.047 119.976 119.914 0.024 0.000 2.317 60 V HA -0.317 3.804 4.120 0.000 0.000 0.251 60 V C 2.564 178.683 176.094 0.042 0.000 1.065 60 V CA 2.184 64.502 62.300 0.031 0.000 1.049 60 V CB -0.689 31.149 31.823 0.026 0.000 0.651 60 V HN 0.543 nan 8.190 nan 0.000 0.450 61 E N -0.089 120.137 120.200 0.043 0.000 2.285 61 E HA -0.058 4.292 4.350 0.000 0.000 0.194 61 E C 1.896 178.545 176.600 0.082 0.000 0.997 61 E CA 1.529 57.961 56.400 0.053 0.000 0.845 61 E CB 0.071 29.798 29.700 0.045 0.000 0.782 61 E HN 0.711 nan 8.360 nan 0.000 0.491 62 V N -3.354 116.618 119.914 0.096 0.000 3.556 62 V HA 0.431 4.551 4.120 0.000 0.000 0.287 62 V C 2.009 178.243 176.094 0.233 0.000 1.422 62 V CA 0.507 62.913 62.300 0.176 0.000 1.038 62 V CB 0.338 32.250 31.823 0.149 0.000 0.850 62 V HN 0.041 nan 8.190 nan 0.000 0.437 63 A N 2.311 125.222 122.820 0.152 0.000 2.019 63 A HA -0.192 4.128 4.320 0.000 0.000 0.219 63 A C 1.736 179.470 177.584 0.249 0.000 1.164 63 A CA 2.017 54.163 52.037 0.183 0.000 0.644 63 A CB -0.680 18.386 19.000 0.109 0.000 0.805 63 A HN 0.768 nan 8.150 nan 0.000 0.449 64 D N -0.480 120.027 120.400 0.178 0.000 2.349 64 D HA 0.196 4.837 4.640 0.000 0.000 0.224 64 D C 1.027 177.377 176.300 0.083 0.000 1.029 64 D CA 0.584 54.648 54.000 0.106 0.000 0.879 64 D CB -0.728 40.108 40.800 0.059 0.000 0.906 64 D HN 0.318 nan 8.370 nan 0.000 0.528 65 G N 0.111 109.036 108.800 0.208 0.000 2.621 65 G HA2 0.262 4.222 3.960 0.000 0.000 0.271 65 G HA3 0.262 4.222 3.960 0.000 0.000 0.271 65 G C -0.066 174.646 174.900 -0.313 0.000 1.236 65 G CA -0.673 44.381 45.100 -0.078 0.000 0.958 65 G HN -0.060 nan 8.290 nan 0.000 0.512 66 E N 0.379 120.213 120.200 -0.610 0.000 1.996 66 E HA 0.275 4.625 4.350 0.000 0.000 0.280 66 E C -1.386 174.808 176.600 -0.678 0.000 1.092 66 E CA 0.079 56.187 56.400 -0.485 0.000 0.862 66 E CB 0.391 29.900 29.700 -0.318 0.000 1.066 66 E HN 0.374 nan 8.360 nan 0.000 0.396 67 Y N 0.588 120.867 120.300 -0.034 0.000 2.401 67 Y HA 0.171 4.722 4.550 0.000 0.000 0.330 67 Y C 0.786 176.743 175.900 0.094 0.000 1.071 67 Y CA -0.937 57.214 58.100 0.085 0.000 1.049 67 Y CB 1.576 40.199 38.460 0.272 0.000 1.239 67 Y HN 0.212 nan 8.280 nan 0.000 0.437 68 D N 1.306 121.847 120.400 0.235 0.000 2.277 68 D HA -0.002 4.638 4.640 0.000 0.000 0.208 68 D C -0.114 176.341 176.300 0.259 0.000 0.962 68 D CA 1.146 55.245 54.000 0.165 0.000 0.865 68 D CB 1.090 41.943 40.800 0.088 0.000 0.939 68 D HN 0.221 nan 8.370 nan 0.000 0.510 69 V N 0.677 120.795 119.914 0.340 0.000 2.932 69 V HA 0.411 4.531 4.120 0.000 0.000 0.307 69 V C -1.702 174.492 176.094 0.167 0.000 1.147 69 V CA -0.976 61.481 62.300 0.262 0.000 0.951 69 V CB 2.937 34.807 31.823 0.079 0.000 1.031 69 V HN -0.100 nan 8.190 nan 0.000 0.426 70 I N 6.097 126.588 120.570 -0.131 0.000 2.378 70 I HA 0.679 4.849 4.170 0.000 0.000 0.291 70 I C -1.064 174.920 176.117 -0.222 0.000 0.992 70 I CA -0.517 60.490 61.300 -0.488 0.000 1.154 70 I CB 1.692 38.970 38.000 -1.203 0.000 1.315 70 I HN 0.496 nan 8.210 nan 0.000 0.448 71 V N 8.175 127.988 119.914 -0.168 0.000 2.417 71 V HA 0.376 4.496 4.120 0.000 0.000 0.291 71 V C -0.115 175.967 176.094 -0.021 0.000 1.024 71 V CA -0.583 61.706 62.300 -0.018 0.000 0.861 71 V CB 1.542 33.379 31.823 0.023 0.000 0.985 71 V HN 0.529 nan 8.190 nan 0.000 0.436 72 L N 7.370 128.637 121.223 0.074 0.000 2.313 72 L HA 0.436 4.776 4.340 0.000 0.000 0.273 72 L C -2.444 174.580 176.870 0.256 0.000 1.028 72 L CA -1.679 53.231 54.840 0.118 0.000 0.871 72 L CB 1.522 43.627 42.059 0.077 0.000 1.242 72 L HN 0.412 nan 8.230 nan 0.000 0.434 73 P HA 0.096 nan 4.420 nan 0.000 0.271 73 P C 0.308 177.679 177.300 0.119 0.000 1.233 73 P CA -0.106 63.093 63.100 0.165 0.000 0.789 73 P CB 0.861 32.647 31.700 0.143 0.000 0.951 74 G N -0.544 108.251 108.800 -0.008 0.000 2.714 74 G HA2 0.528 4.488 3.960 0.000 0.000 0.197 74 G HA3 0.528 4.488 3.960 0.000 0.000 0.197 74 G C -0.075 174.750 174.900 -0.125 0.000 1.449 74 G CA -0.451 44.611 45.100 -0.064 0.000 1.065 74 G HN 0.839 nan 8.290 nan 0.000 0.575 75 G N -1.347 107.358 108.800 -0.158 0.000 3.436 75 G HA2 -0.097 3.863 3.960 0.000 0.000 0.685 75 G HA3 -0.097 3.863 3.960 0.000 0.000 0.685 75 G C 0.632 175.428 174.900 -0.174 0.000 1.039 75 G CA 0.032 45.028 45.100 -0.173 0.000 0.879 75 G HN 1.058 nan 8.290 nan 0.000 0.478 76 I N 1.601 122.076 120.570 -0.159 0.000 2.264 76 I HA -0.126 4.044 4.170 0.000 0.000 0.248 76 I C 2.267 178.309 176.117 -0.124 0.000 1.111 76 I CA 2.194 63.419 61.300 -0.125 0.000 1.382 76 I CB -0.195 37.744 38.000 -0.102 0.000 1.060 76 I HN 0.713 nan 8.210 nan 0.000 0.418 77 K N 0.323 120.644 120.400 -0.131 0.000 2.167 77 K HA -0.004 4.316 4.320 0.000 0.000 0.203 77 K C 2.047 178.536 176.600 -0.185 0.000 1.052 77 K CA 0.995 57.207 56.287 -0.124 0.000 0.956 77 K CB -0.310 32.132 32.500 -0.097 0.000 0.735 77 K HN 0.466 nan 8.250 nan 0.000 0.451 78 G N 1.551 110.195 108.800 -0.259 0.000 2.418 78 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 78 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 78 G C 1.646 176.123 174.900 -0.704 0.000 1.158 78 G CA 0.938 45.759 45.100 -0.464 0.000 0.771 78 G HN 0.323 nan 8.290 nan 0.000 0.545 79 A N 0.834 123.385 122.820 -0.449 0.000 1.933 79 A HA 0.004 4.324 4.320 0.000 0.000 0.218 79 A C 2.139 179.667 177.584 -0.093 0.000 1.175 79 A CA 1.882 53.763 52.037 -0.260 0.000 0.628 79 A CB -0.373 18.579 19.000 -0.079 0.000 0.814 79 A HN 0.452 nan 8.150 nan 0.000 0.444 80 E N -1.050 119.094 120.200 -0.094 0.000 2.110 80 E HA -0.210 4.140 4.350 0.000 0.000 0.193 80 E C 2.041 178.641 176.600 -0.000 0.000 0.988 80 E CA 1.171 57.556 56.400 -0.024 0.000 0.804 80 E CB -0.386 29.291 29.700 -0.038 0.000 0.745 80 E HN 0.705 nan 8.360 nan 0.000 0.458 81 C N 0.419 119.673 119.300 -0.077 0.000 2.440 81 C HA -0.124 4.336 4.460 0.000 0.000 0.278 81 C C 2.313 177.379 174.990 0.126 0.000 1.295 81 C CA 0.333 59.337 59.018 -0.023 0.000 1.738 81 C CB -1.118 26.553 27.740 -0.116 0.000 1.987 81 C HN 0.313 nan 8.230 nan 0.000 0.492 82 F N 1.409 121.368 119.950 0.016 0.000 2.102 82 F HA 0.006 4.533 4.527 0.000 0.000 0.298 82 F C 2.630 178.453 175.800 0.039 0.000 1.105 82 F CA 1.631 59.640 58.000 0.016 0.000 1.239 82 F CB -1.430 37.578 39.000 0.014 0.000 0.991 82 F HN 0.285 nan 8.300 nan 0.000 0.474 83 R N 0.448 121.113 120.500 0.276 0.000 2.105 83 R HA -0.169 4.171 4.340 0.000 0.000 0.239 83 R C 0.918 177.380 176.300 0.271 0.000 1.135 83 R CA 1.969 58.238 56.100 0.282 0.000 0.967 83 R CB -0.314 30.110 30.300 0.208 0.000 0.861 83 R HN 0.142 nan 8.270 nan 0.000 0.442 84 D N -0.149 120.353 120.400 0.171 0.000 2.339 84 D HA 0.005 4.646 4.640 0.000 0.000 0.217 84 D C -0.190 176.168 176.300 0.096 0.000 1.050 84 D CA 0.346 54.422 54.000 0.128 0.000 0.856 84 D CB 0.600 41.450 40.800 0.083 0.000 0.922 84 D HN 0.018 nan 8.370 nan 0.000 0.518 85 S N 0.509 116.265 115.700 0.094 0.000 2.410 85 S HA 0.158 4.628 4.470 0.000 0.000 0.304 85 S C 1.600 176.206 174.600 0.009 0.000 1.095 85 S CA -0.487 57.748 58.200 0.059 0.000 1.089 85 S CB 0.799 64.047 63.200 0.080 0.000 0.968 85 S HN 0.204 nan 8.310 nan 0.000 0.480 86 T N 4.053 118.611 114.554 0.006 0.000 2.788 86 T HA -0.148 4.202 4.350 0.000 0.000 0.268 86 T C 1.755 176.435 174.700 -0.034 0.000 1.044 86 T CA 1.234 63.321 62.100 -0.023 0.000 1.139 86 T CB -0.465 68.403 68.868 0.000 0.000 0.867 86 T HN 0.501 nan 8.240 nan 0.000 0.454 87 L N 0.926 122.141 121.223 -0.013 0.000 2.017 87 L HA 0.084 4.424 4.340 0.000 0.000 0.208 87 L C 2.382 179.232 176.870 -0.035 0.000 1.073 87 L CA 1.490 56.323 54.840 -0.012 0.000 0.745 87 L CB -1.002 41.059 42.059 0.002 0.000 0.894 87 L HN 0.276 nan 8.230 nan 0.000 0.432 88 L N -0.986 120.208 121.223 -0.050 0.000 1.989 88 L HA -0.181 4.159 4.340 0.000 0.000 0.211 88 L C 2.503 179.302 176.870 -0.118 0.000 1.071 88 L CA 2.190 56.965 54.840 -0.107 0.000 0.749 88 L CB -0.840 41.154 42.059 -0.107 0.000 0.890 88 L HN 0.215 nan 8.230 nan 0.000 0.431 89 V N 0.409 120.244 119.914 -0.132 0.000 2.343 89 V HA -0.232 3.888 4.120 0.000 0.000 0.247 89 V C 2.700 178.723 176.094 -0.119 0.000 1.051 89 V CA 1.684 63.867 62.300 -0.197 0.000 1.036 89 V CB -0.580 30.978 31.823 -0.443 0.000 0.654 89 V HN 0.424 nan 8.190 nan 0.000 0.451 90 E N 0.108 120.260 120.200 -0.080 0.000 2.110 90 E HA -0.158 4.192 4.350 0.000 0.000 0.193 90 E C 2.341 178.955 176.600 0.024 0.000 0.988 90 E CA 1.734 58.119 56.400 -0.026 0.000 0.804 90 E CB -0.649 29.043 29.700 -0.013 0.000 0.745 90 E HN 0.607 nan 8.360 nan 0.000 0.458 91 T N 1.057 115.627 114.554 0.026 0.000 2.746 91 T HA -0.089 4.261 4.350 0.000 0.000 0.267 91 T C 2.148 176.942 174.700 0.157 0.000 1.039 91 T CA 1.161 63.327 62.100 0.110 0.000 1.142 91 T CB -0.234 68.664 68.868 0.050 0.000 0.866 91 T HN -0.027 nan 8.240 nan 0.000 0.444 92 V N 1.535 121.457 119.914 0.013 0.000 2.295 92 V HA -0.203 3.917 4.120 0.000 0.000 0.246 92 V C 2.447 178.625 176.094 0.140 0.000 1.049 92 V CA 1.648 63.966 62.300 0.030 0.000 1.024 92 V CB -0.490 31.323 31.823 -0.016 0.000 0.648 92 V HN 0.478 nan 8.190 nan 0.000 0.447 93 K N -0.334 120.109 120.400 0.071 0.000 2.057 93 K HA -0.266 4.054 4.320 0.000 0.000 0.207 93 K C 2.280 178.960 176.600 0.134 0.000 1.049 93 K CA 1.712 58.038 56.287 0.064 0.000 0.931 93 K CB -0.219 32.284 32.500 0.006 0.000 0.714 93 K HN 0.335 nan 8.250 nan 0.000 0.440 94 Q N 0.543 120.431 119.800 0.148 0.000 2.079 94 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 94 Q C 1.674 177.776 176.000 0.170 0.000 0.974 94 Q CA 1.536 57.417 55.803 0.129 0.000 0.840 94 Q CB -0.313 28.490 28.738 0.108 0.000 0.898 94 Q HN 0.278 nan 8.270 nan 0.000 0.430 95 F N -0.680 119.315 119.950 0.076 0.000 2.095 95 F HA -0.236 4.291 4.527 0.000 0.000 0.298 95 F C 2.420 178.299 175.800 0.132 0.000 1.104 95 F CA 1.619 59.681 58.000 0.105 0.000 1.232 95 F CB -0.370 38.705 39.000 0.124 0.000 0.987 95 F HN 0.350 nan 8.300 nan 0.000 0.475 96 H N 0.891 120.120 119.070 0.266 0.000 2.321 96 H HA -0.177 4.379 4.556 0.000 0.000 0.300 96 H C 2.317 177.698 175.328 0.090 0.000 1.087 96 H CA 2.251 58.407 56.048 0.180 0.000 1.319 96 H CB -0.208 29.591 29.762 0.062 0.000 1.379 96 H HN 0.222 nan 8.280 nan 0.000 0.501 97 R N 0.115 120.568 120.500 -0.079 0.000 2.189 97 R HA -0.013 4.327 4.340 0.000 0.000 0.218 97 R C 1.630 177.856 176.300 -0.124 0.000 1.074 97 R CA 1.359 57.367 56.100 -0.154 0.000 0.991 97 R CB -0.317 29.958 30.300 -0.041 0.000 0.883 97 R HN 0.383 nan 8.270 nan 0.000 0.457 98 S N -0.712 114.941 115.700 -0.077 0.000 2.634 98 S HA 0.270 4.740 4.470 0.000 0.000 0.221 98 S C 1.135 175.694 174.600 -0.070 0.000 0.952 98 S CA -0.120 58.032 58.200 -0.079 0.000 0.930 98 S CB 0.542 63.683 63.200 -0.099 0.000 0.780 98 S HN 0.652 nan 8.310 nan 0.000 0.498 99 G N 1.159 109.915 108.800 -0.072 0.000 2.136 99 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 99 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 99 G C 0.057 174.989 174.900 0.054 0.000 0.989 99 G CA -0.076 45.009 45.100 -0.026 0.000 0.682 99 G HN 0.609 nan 8.290 nan 0.000 0.522 100 R N -1.020 119.541 120.500 0.102 0.000 2.797 100 R HA 0.770 5.110 4.340 0.000 0.000 0.251 100 R C 0.473 176.967 176.300 0.324 0.000 1.107 100 R CA -0.981 55.233 56.100 0.190 0.000 1.084 100 R CB 1.023 31.404 30.300 0.135 0.000 1.205 100 R HN 0.212 nan 8.270 nan 0.000 0.515 101 I N 1.126 121.903 120.570 0.345 0.000 2.396 101 I HA 0.206 4.376 4.170 0.000 0.000 0.292 101 I C -0.371 175.941 176.117 0.325 0.000 0.999 101 I CA -0.705 60.806 61.300 0.352 0.000 1.310 101 I CB 1.616 39.776 38.000 0.266 0.000 1.404 101 I HN 0.111 nan 8.210 nan 0.000 0.496 102 V N 5.602 125.696 119.914 0.301 0.000 2.398 102 V HA 0.644 4.764 4.120 0.000 0.000 0.286 102 V C 0.152 176.328 176.094 0.137 0.000 1.026 102 V CA -0.482 61.933 62.300 0.192 0.000 0.868 102 V CB 1.399 33.392 31.823 0.284 0.000 0.982 102 V HN 0.838 nan 8.190 nan 0.000 0.443 103 A N 4.268 127.162 122.820 0.122 0.000 2.319 103 A HA 0.953 5.273 4.320 0.000 0.000 0.310 103 A C -0.248 177.552 177.584 0.361 0.000 1.152 103 A CA -0.277 51.895 52.037 0.224 0.000 0.783 103 A CB 1.370 20.380 19.000 0.017 0.000 1.184 103 A HN 1.351 nan 8.150 nan 0.000 0.474 104 A N 2.442 125.486 122.820 0.373 0.000 2.455 104 A HA 0.790 5.110 4.320 0.000 0.000 0.300 104 A C -1.011 176.538 177.584 -0.059 0.000 1.040 104 A CA -0.343 51.800 52.037 0.177 0.000 0.697 104 A CB 0.997 20.065 19.000 0.114 0.000 1.265 104 A HN 1.358 nan 8.150 nan 0.000 0.407 105 I N 1.765 122.205 120.570 -0.217 0.000 2.689 105 I HA 0.564 4.734 4.170 0.000 0.000 0.299 105 I C 0.716 176.752 176.117 -0.136 0.000 1.059 105 I CA 0.217 61.278 61.300 -0.398 0.000 1.055 105 I CB 1.650 39.115 38.000 -0.892 0.000 1.243 105 I HN 1.613 nan 8.210 nan 0.000 0.425 106 C N 4.220 123.484 119.300 -0.059 0.000 1.224 106 C HA -0.313 4.147 4.460 0.000 0.000 0.070 106 C C 2.171 177.202 174.990 0.068 0.000 0.528 106 C CA 1.115 60.153 59.018 0.033 0.000 0.666 106 C CB -1.763 25.932 27.740 -0.075 0.000 3.213 106 C HN 1.143 nan 8.230 nan 0.000 1.095 107 A N 1.131 123.947 122.820 -0.006 0.000 2.123 107 A HA 0.514 4.834 4.320 0.000 0.000 0.214 107 A C 2.330 179.944 177.584 0.051 0.000 1.152 107 A CA 2.090 54.136 52.037 0.016 0.000 0.728 107 A CB -0.839 18.128 19.000 -0.055 0.000 0.814 107 A HN 2.087 nan 8.150 nan 0.000 0.464 108 A N 0.971 123.827 122.820 0.062 0.000 1.902 108 A HA 0.010 4.330 4.320 0.000 0.000 0.217 108 A C 0.169 177.829 177.584 0.127 0.000 1.181 108 A CA 1.689 53.800 52.037 0.122 0.000 0.623 108 A CB -1.461 17.642 19.000 0.171 0.000 0.818 108 A HN 0.432 nan 8.150 nan 0.000 0.443 109 P HA -0.152 nan 4.420 nan 0.000 0.214 109 P C 1.800 179.176 177.300 0.127 0.000 1.163 109 P CA 2.158 65.330 63.100 0.120 0.000 0.883 109 P CB -0.145 31.624 31.700 0.115 0.000 0.788 110 A N -1.323 121.568 122.820 0.118 0.000 1.930 110 A HA -0.137 4.183 4.320 0.000 0.000 0.217 110 A C 2.157 179.787 177.584 0.076 0.000 1.175 110 A CA 2.286 54.378 52.037 0.092 0.000 0.627 110 A CB -1.735 17.309 19.000 0.073 0.000 0.815 110 A HN 0.180 nan 8.150 nan 0.000 0.443 111 T N -1.317 113.287 114.554 0.083 0.000 2.976 111 T HA 0.054 4.404 4.350 0.000 0.000 0.257 111 T C 1.747 176.517 174.700 0.117 0.000 1.051 111 T CA 1.439 63.583 62.100 0.074 0.000 1.141 111 T CB 0.047 68.948 68.868 0.054 0.000 0.881 111 T HN 0.160 nan 8.240 nan 0.000 0.461 112 V N 0.805 120.819 119.914 0.166 0.000 2.627 112 V HA 0.201 4.321 4.120 0.000 0.000 0.239 112 V C 2.306 178.555 176.094 0.257 0.000 1.077 112 V CA 0.643 63.087 62.300 0.240 0.000 1.103 112 V CB -0.452 31.516 31.823 0.242 0.000 0.802 112 V HN 0.319 nan 8.190 nan 0.000 0.482 113 L N -0.150 121.199 121.223 0.210 0.000 2.072 113 L HA -0.054 4.286 4.340 0.000 0.000 0.205 113 L C 2.462 179.447 176.870 0.192 0.000 1.079 113 L CA 0.897 55.878 54.840 0.236 0.000 0.752 113 L CB -0.650 41.570 42.059 0.269 0.000 0.906 113 L HN 0.178 nan 8.230 nan 0.000 0.436 114 V N 0.337 120.334 119.914 0.139 0.000 2.270 114 V HA -0.126 3.994 4.120 0.000 0.000 0.245 114 V C -0.127 175.989 176.094 0.037 0.000 1.043 114 V CA 1.827 64.181 62.300 0.090 0.000 1.014 114 V CB -1.545 30.322 31.823 0.073 0.000 0.645 114 V HN 0.322 nan 8.190 nan 0.000 0.447 115 P HA -0.124 nan 4.420 nan 0.000 0.220 115 P C 0.993 178.141 177.300 -0.253 0.000 1.148 115 P CA 1.474 64.479 63.100 -0.158 0.000 0.803 115 P CB -0.117 31.440 31.700 -0.239 0.000 0.782 116 H N -2.613 116.479 119.070 0.037 0.000 2.551 116 H HA 0.100 4.656 4.556 0.000 0.000 0.271 116 H C 0.139 175.470 175.328 0.006 0.000 0.984 116 H CA -0.065 55.996 56.048 0.022 0.000 1.164 116 H CB -0.231 29.546 29.762 0.026 0.000 1.437 116 H HN -0.090 nan 8.280 nan 0.000 0.550 117 D N 0.086 120.542 120.400 0.093 0.000 2.751 117 D HA -0.207 4.433 4.640 0.000 0.000 0.233 117 D C 0.845 177.147 176.300 0.003 0.000 1.149 117 D CA 0.361 54.391 54.000 0.049 0.000 0.682 117 D CB -1.323 39.495 40.800 0.029 0.000 1.068 117 D HN 0.507 nan 8.370 nan 0.000 0.429 118 I N -1.217 119.350 120.570 -0.005 0.000 2.439 118 I HA -0.149 4.021 4.170 0.000 0.000 0.251 118 I C 0.908 176.663 176.117 -0.604 0.000 1.139 118 I CA 0.871 62.021 61.300 -0.250 0.000 1.438 118 I CB -0.112 37.784 38.000 -0.174 0.000 1.085 118 I HN 0.036 nan 8.210 nan 0.000 0.427 119 F N 1.276 121.189 119.950 -0.061 0.000 2.584 119 F HA 0.315 4.842 4.527 0.000 0.000 0.328 119 F C -1.752 174.028 175.800 -0.034 0.000 1.407 119 F CA -1.744 56.201 58.000 -0.091 0.000 1.145 119 F CB 0.312 39.254 39.000 -0.096 0.000 1.440 119 F HN -0.138 nan 8.300 nan 0.000 0.580 120 P HA -0.005 nan 4.420 nan 0.000 0.233 120 P C 0.233 177.574 177.300 0.069 0.000 1.167 120 P CA 1.095 64.234 63.100 0.065 0.000 0.770 120 P CB 0.612 32.330 31.700 0.030 0.000 0.837 121 I N -5.513 115.104 120.570 0.078 0.000 3.239 121 I HA 0.859 5.029 4.170 0.000 0.000 0.314 121 I C -0.774 175.385 176.117 0.070 0.000 1.126 121 I CA -0.998 60.340 61.300 0.063 0.000 0.973 121 I CB 2.071 40.097 38.000 0.043 0.000 1.252 121 I HN -0.016 nan 8.210 nan 0.000 0.463 122 G N 2.049 110.870 108.800 0.035 0.000 3.367 122 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 122 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 122 G C -1.438 173.454 174.900 -0.014 0.000 1.146 122 G CA -0.784 44.321 45.100 0.009 0.000 0.913 122 G HN 1.013 nan 8.290 nan 0.000 0.554 123 N N 0.721 119.387 118.700 -0.058 0.000 2.518 123 N HA 0.675 5.415 4.740 0.000 0.000 0.266 123 N C 0.611 176.077 175.510 -0.074 0.000 1.196 123 N CA 0.484 53.498 53.050 -0.061 0.000 0.947 123 N CB 0.830 39.266 38.487 -0.084 0.000 1.098 123 N HN 0.902 nan 8.380 nan 0.000 0.450 124 M N -0.852 118.715 119.600 -0.054 0.000 2.471 124 M HA 0.447 4.927 4.480 0.000 0.000 0.284 124 M C -1.426 174.832 176.300 -0.069 0.000 1.203 124 M CA -0.703 54.574 55.300 -0.039 0.000 0.915 124 M CB 2.283 34.890 32.600 0.012 0.000 1.734 124 M HN 0.349 nan 8.290 nan 0.000 0.485 125 T N 0.680 115.182 114.554 -0.086 0.000 2.807 125 T HA 1.033 5.383 4.350 0.000 0.000 0.277 125 T C -0.367 174.406 174.700 0.122 0.000 1.006 125 T CA 0.170 62.173 62.100 -0.161 0.000 1.006 125 T CB 1.982 70.645 68.868 -0.341 0.000 1.274 125 T HN 1.256 nan 8.240 nan 0.000 0.569 126 G N 0.281 109.241 108.800 0.266 0.000 2.341 126 G HA2 0.406 4.366 3.960 0.000 0.000 0.299 126 G HA3 0.406 4.366 3.960 0.000 0.000 0.299 126 G C -1.679 173.438 174.900 0.362 0.000 1.274 126 G CA -0.868 44.403 45.100 0.284 0.000 0.853 126 G HN 0.635 nan 8.290 nan 0.000 0.493 127 F N 1.811 121.842 119.950 0.135 0.000 2.578 127 F HA 0.402 4.929 4.527 0.000 0.000 0.376 127 F C -1.068 174.814 175.800 0.136 0.000 1.085 127 F CA -1.404 56.657 58.000 0.101 0.000 1.260 127 F CB 1.589 40.611 39.000 0.037 0.000 1.095 127 F HN 0.122 nan 8.300 nan 0.000 0.573 128 P HA -0.165 nan 4.420 nan 0.000 0.218 128 P C 1.437 178.574 177.300 -0.270 0.000 1.148 128 P CA 2.180 65.175 63.100 -0.176 0.000 0.822 128 P CB -0.131 31.438 31.700 -0.218 0.000 0.784 129 T N -3.860 110.486 114.554 -0.347 0.000 3.118 129 T HA 0.034 4.384 4.350 0.000 0.000 0.260 129 T C 1.280 175.951 174.700 -0.047 0.000 1.139 129 T CA 0.561 62.582 62.100 -0.131 0.000 1.085 129 T CB -0.948 67.915 68.868 -0.009 0.000 0.934 129 T HN 0.061 nan 8.240 nan 0.000 0.518 130 L N 0.398 121.616 121.223 -0.008 0.000 2.653 130 L HA 0.366 4.706 4.340 0.000 0.000 0.231 130 L C 2.417 179.159 176.870 -0.214 0.000 1.153 130 L CA -0.184 54.636 54.840 -0.033 0.000 0.933 130 L CB -0.166 41.945 42.059 0.085 0.000 1.175 130 L HN 0.246 nan 8.230 nan 0.000 0.473 131 K N 0.738 120.854 120.400 -0.474 0.000 2.074 131 K HA -0.239 4.081 4.320 0.000 0.000 0.209 131 K C 1.089 177.291 176.600 -0.663 0.000 1.048 131 K CA 1.967 57.622 56.287 -1.054 0.000 0.926 131 K CB 0.117 31.839 32.500 -1.296 0.000 0.713 131 K HN 0.245 nan 8.250 nan 0.000 0.444 132 D N 0.541 120.708 120.400 -0.388 0.000 2.310 132 D HA -0.084 4.556 4.640 0.000 0.000 0.212 132 D C 1.355 177.559 176.300 -0.159 0.000 0.965 132 D CA 0.706 54.556 54.000 -0.249 0.000 0.879 132 D CB 0.154 40.853 40.800 -0.169 0.000 0.921 132 D HN 0.218 nan 8.370 nan 0.000 0.510 133 K N 0.126 120.445 120.400 -0.136 0.000 2.418 133 K HA 0.117 4.437 4.320 0.000 0.000 0.195 133 K C 0.831 177.414 176.600 -0.029 0.000 1.035 133 K CA 0.065 56.315 56.287 -0.063 0.000 1.003 133 K CB 0.858 33.336 32.500 -0.037 0.000 0.793 133 K HN 0.239 nan 8.250 nan 0.000 0.494 134 I N 2.967 123.511 120.570 -0.043 0.000 2.336 134 I HA 0.153 4.323 4.170 0.000 0.000 0.292 134 I C -2.317 173.829 176.117 0.047 0.000 0.991 134 I CA -2.552 58.778 61.300 0.051 0.000 1.227 134 I CB 1.364 39.476 38.000 0.187 0.000 1.366 134 I HN -0.259 nan 8.210 nan 0.000 0.466 135 P HA -0.064 nan 4.420 nan 0.000 0.263 135 P C 0.428 177.784 177.300 0.093 0.000 1.175 135 P CA 0.199 63.334 63.100 0.059 0.000 0.761 135 P CB 0.802 32.541 31.700 0.064 0.000 0.794 136 A N 4.722 127.580 122.820 0.062 0.000 1.917 136 A HA -0.229 4.091 4.320 0.000 0.000 0.219 136 A C 1.808 179.466 177.584 0.123 0.000 1.182 136 A CA 1.824 53.910 52.037 0.081 0.000 0.633 136 A CB -0.870 18.154 19.000 0.040 0.000 0.819 136 A HN 0.660 nan 8.150 nan 0.000 0.448 137 E N 0.235 120.488 120.200 0.088 0.000 2.427 137 E HA -0.160 4.190 4.350 0.000 0.000 0.196 137 E C 1.523 178.174 176.600 0.084 0.000 1.028 137 E CA 1.209 57.655 56.400 0.076 0.000 0.864 137 E CB -0.512 29.218 29.700 0.050 0.000 0.813 137 E HN 0.809 nan 8.360 nan 0.000 0.514 138 Q N -0.429 119.440 119.800 0.115 0.000 2.339 138 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 138 Q C 0.540 176.623 176.000 0.138 0.000 0.925 138 Q CA -0.169 55.697 55.803 0.106 0.000 0.898 138 Q CB 0.118 28.921 28.738 0.109 0.000 1.013 138 Q HN 0.347 nan 8.270 nan 0.000 0.504 139 W N 2.055 123.356 121.300 0.001 0.000 2.210 139 W HA 0.287 4.947 4.660 0.000 0.000 0.330 139 W C -1.424 175.093 176.519 -0.003 0.000 1.334 139 W CA 0.469 57.814 57.345 -0.001 0.000 1.227 139 W CB 0.321 29.779 29.460 -0.002 0.000 1.178 139 W HN 0.021 nan 8.180 nan 0.000 0.560 140 L N 5.783 126.471 121.223 -0.892 0.000 2.408 140 L HA 0.134 4.474 4.340 0.000 0.000 0.268 140 L C -0.354 175.598 176.870 -1.530 0.000 0.986 140 L CA -0.810 53.470 54.840 -0.933 0.000 0.820 140 L CB 1.932 43.723 42.059 -0.446 0.000 1.303 140 L HN 0.293 nan 8.230 nan 0.000 0.411 141 D N 3.935 123.722 120.400 -1.022 0.000 2.468 141 D HA 0.269 4.909 4.640 0.000 0.000 0.218 141 D C -0.694 175.423 176.300 -0.305 0.000 1.155 141 D CA 0.158 53.818 54.000 -0.566 0.000 0.924 141 D CB 0.455 41.256 40.800 0.002 0.000 1.029 141 D HN 0.381 nan 8.370 nan 0.000 0.515 142 K N 2.800 123.017 120.400 -0.306 0.000 2.542 142 K HA 0.274 4.594 4.320 0.000 0.000 0.259 142 K C 0.900 177.440 176.600 -0.098 0.000 0.932 142 K CA -0.670 55.518 56.287 -0.165 0.000 0.820 142 K CB 1.373 33.771 32.500 -0.171 0.000 1.345 142 K HN 0.026 nan 8.250 nan 0.000 0.432 143 R N 0.315 120.794 120.500 -0.036 0.000 2.091 143 R HA -0.039 4.301 4.340 0.000 0.000 0.238 143 R C 0.240 176.562 176.300 0.036 0.000 1.136 143 R CA 1.186 57.291 56.100 0.009 0.000 0.959 143 R CB -0.008 30.313 30.300 0.036 0.000 0.856 143 R HN 0.242 nan 8.270 nan 0.000 0.437 144 V N 0.584 120.528 119.914 0.051 0.000 2.709 144 V HA 0.330 4.451 4.120 0.000 0.000 0.308 144 V C -0.750 175.392 176.094 0.079 0.000 1.062 144 V CA -0.806 61.558 62.300 0.107 0.000 0.901 144 V CB 2.500 34.429 31.823 0.177 0.000 1.003 144 V HN -0.199 nan 8.190 nan 0.000 0.425 145 V N 3.668 123.644 119.914 0.103 0.000 2.531 145 V HA 0.481 4.601 4.120 0.000 0.000 0.301 145 V C -0.969 175.260 176.094 0.225 0.000 1.034 145 V CA -0.519 61.833 62.300 0.087 0.000 0.865 145 V CB 2.134 33.943 31.823 -0.023 0.000 0.995 145 V HN 0.940 nan 8.190 nan 0.000 0.424 146 W N 5.359 126.661 121.300 0.004 0.000 2.471 146 W HA 0.495 5.155 4.660 0.000 0.000 0.318 146 W C -1.352 175.165 176.519 -0.004 0.000 1.034 146 W CA -0.549 56.802 57.345 0.010 0.000 1.224 146 W CB 1.821 31.303 29.460 0.037 0.000 1.335 146 W HN 0.576 nan 8.180 nan 0.000 0.452 147 D N 4.692 124.732 120.400 -0.601 0.000 2.460 147 D HA 0.342 4.982 4.640 0.000 0.000 0.232 147 D C 0.941 176.562 176.300 -1.131 0.000 1.079 147 D CA 0.030 53.629 54.000 -0.667 0.000 0.864 147 D CB 1.692 42.283 40.800 -0.348 0.000 1.048 147 D HN 0.481 nan 8.370 nan 0.000 0.523 148 A N 4.393 126.526 122.820 -1.146 0.000 2.067 148 A HA -0.132 4.188 4.320 0.000 0.000 0.219 148 A C 2.008 179.373 177.584 -0.365 0.000 1.158 148 A CA 0.860 52.388 52.037 -0.849 0.000 0.661 148 A CB -0.082 18.759 19.000 -0.266 0.000 0.801 148 A HN 0.564 nan 8.150 nan 0.000 0.452 149 R N -0.590 119.752 120.500 -0.262 0.000 2.120 149 R HA -0.096 4.244 4.340 0.000 0.000 0.234 149 R C 1.474 177.764 176.300 -0.015 0.000 1.123 149 R CA 1.706 57.748 56.100 -0.096 0.000 0.975 149 R CB -0.279 29.983 30.300 -0.064 0.000 0.866 149 R HN 0.600 nan 8.270 nan 0.000 0.446 150 V N -3.393 116.501 119.914 -0.032 0.000 3.477 150 V HA 0.269 4.389 4.120 0.000 0.000 0.297 150 V C -0.031 176.203 176.094 0.233 0.000 1.433 150 V CA -0.571 61.862 62.300 0.222 0.000 1.052 150 V CB -0.054 31.945 31.823 0.293 0.000 0.895 150 V HN 0.119 nan 8.190 nan 0.000 0.438 151 K N 0.593 120.938 120.400 -0.092 0.000 3.257 151 K HA -0.195 4.125 4.320 0.000 0.000 0.270 151 K C -0.483 176.167 176.600 0.084 0.000 0.984 151 K CA 0.765 57.038 56.287 -0.023 0.000 0.739 151 K CB -1.117 31.573 32.500 0.316 0.000 1.351 151 K HN 0.540 nan 8.250 nan 0.000 0.463 152 L N 1.267 122.344 121.223 -0.243 0.000 2.325 152 L HA 0.505 4.845 4.340 0.000 0.000 0.281 152 L C -1.126 175.786 176.870 0.070 0.000 1.004 152 L CA -0.766 53.923 54.840 -0.251 0.000 0.823 152 L CB 1.433 43.040 42.059 -0.754 0.000 1.236 152 L HN 0.202 nan 8.230 nan 0.000 0.415 153 L N 5.428 126.823 121.223 0.287 0.000 2.305 153 L HA 0.813 5.153 4.340 0.000 0.000 0.284 153 L C -0.234 176.813 176.870 0.293 0.000 1.013 153 L CA 0.282 55.360 54.840 0.397 0.000 0.819 153 L CB 1.645 43.907 42.059 0.338 0.000 1.227 153 L HN 0.856 nan 8.230 nan 0.000 0.417 154 T N 0.948 115.642 114.554 0.234 0.000 2.916 154 T HA 0.874 5.224 4.350 0.000 0.000 0.292 154 T C -0.443 174.334 174.700 0.127 0.000 1.064 154 T CA -0.727 61.466 62.100 0.156 0.000 1.011 154 T CB 1.782 70.678 68.868 0.047 0.000 1.152 154 T HN 0.626 nan 8.240 nan 0.000 0.510 155 S N -0.798 114.879 115.700 -0.038 0.000 2.643 155 S HA 0.375 4.845 4.470 0.000 0.000 0.270 155 S C -0.060 174.488 174.600 -0.087 0.000 1.166 155 S CA -0.623 57.533 58.200 -0.074 0.000 0.815 155 S CB 1.887 65.012 63.200 -0.126 0.000 1.139 155 S HN 0.828 nan 8.310 nan 0.000 0.472 156 Q N 0.007 119.796 119.800 -0.019 0.000 2.324 156 Q HA 0.362 4.702 4.340 0.000 0.000 0.207 156 Q C 0.823 176.931 176.000 0.179 0.000 0.928 156 Q CA 0.415 56.267 55.803 0.081 0.000 0.890 156 Q CB 0.594 29.374 28.738 0.071 0.000 1.001 156 Q HN 0.770 nan 8.270 nan 0.000 0.517 157 G N -0.577 108.288 108.800 0.108 0.000 2.488 157 G HA2 0.209 4.169 3.960 0.000 0.000 0.301 157 G HA3 0.209 4.169 3.960 0.000 0.000 0.301 157 G C -2.682 172.253 174.900 0.059 0.000 1.339 157 G CA -0.891 44.308 45.100 0.166 0.000 0.803 157 G HN -0.332 nan 8.290 nan 0.000 0.482 158 P HA -0.027 nan 4.420 nan 0.000 0.216 158 P C 1.929 179.257 177.300 0.046 0.000 1.150 158 P CA 1.949 65.065 63.100 0.026 0.000 0.843 158 P CB 0.135 31.846 31.700 0.018 0.000 0.787 159 G N -1.280 107.559 108.800 0.066 0.000 2.679 159 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 159 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 159 G C 1.093 176.032 174.900 0.066 0.000 1.137 159 G CA 1.206 46.343 45.100 0.063 0.000 0.787 159 G HN 0.394 nan 8.290 nan 0.000 0.534 160 T N -3.114 111.479 114.554 0.066 0.000 3.134 160 T HA 0.566 4.916 4.350 0.000 0.000 0.260 160 T C 2.112 176.874 174.700 0.103 0.000 1.027 160 T CA 0.837 62.983 62.100 0.077 0.000 0.913 160 T CB 0.785 69.690 68.868 0.062 0.000 1.046 160 T HN 0.146 nan 8.240 nan 0.000 0.553 161 A N 1.719 124.595 122.820 0.094 0.000 1.969 161 A HA 0.182 4.502 4.320 0.000 0.000 0.218 161 A C 2.137 179.836 177.584 0.191 0.000 1.169 161 A CA 0.897 53.024 52.037 0.151 0.000 0.635 161 A CB -0.684 18.382 19.000 0.110 0.000 0.810 161 A HN 0.602 nan 8.150 nan 0.000 0.445 162 I N 0.194 120.843 120.570 0.131 0.000 2.142 162 I HA -0.276 3.894 4.170 0.000 0.000 0.240 162 I C 1.942 178.146 176.117 0.145 0.000 1.078 162 I CA 1.837 63.205 61.300 0.113 0.000 1.343 162 I CB -0.665 37.385 38.000 0.082 0.000 1.046 162 I HN 0.292 nan 8.210 nan 0.000 0.405 163 D N 0.865 121.367 120.400 0.169 0.000 2.133 163 D HA -0.253 4.387 4.640 0.000 0.000 0.195 163 D C 1.881 178.327 176.300 0.243 0.000 0.997 163 D CA 1.275 55.398 54.000 0.205 0.000 0.840 163 D CB -0.450 40.461 40.800 0.185 0.000 0.947 163 D HN 0.258 nan 8.370 nan 0.000 0.452 164 F N 1.479 121.469 119.950 0.067 0.000 2.075 164 F HA -0.027 4.500 4.527 0.000 0.000 0.297 164 F C 2.380 178.190 175.800 0.016 0.000 1.113 164 F CA 1.930 59.958 58.000 0.047 0.000 1.218 164 F CB -0.756 38.271 39.000 0.045 0.000 0.984 164 F HN -0.004 nan 8.300 nan 0.000 0.472 165 G N 0.587 109.415 108.800 0.047 0.000 2.418 165 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 165 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 165 G C 1.827 176.641 174.900 -0.143 0.000 1.158 165 G CA 1.027 46.055 45.100 -0.119 0.000 0.771 165 G HN 0.440 nan 8.290 nan 0.000 0.545 166 L N -0.153 121.030 121.223 -0.068 0.000 2.083 166 L HA -0.041 4.299 4.340 0.000 0.000 0.209 166 L C 2.766 179.468 176.870 -0.280 0.000 1.083 166 L CA 1.364 56.109 54.840 -0.159 0.000 0.752 166 L CB -0.259 41.790 42.059 -0.016 0.000 0.899 166 L HN 0.163 nan 8.230 nan 0.000 0.433 167 K N 0.956 121.289 120.400 -0.111 0.000 2.148 167 K HA -0.095 4.225 4.320 0.000 0.000 0.204 167 K C 1.826 178.242 176.600 -0.307 0.000 1.050 167 K CA 1.299 57.504 56.287 -0.137 0.000 0.942 167 K CB -0.258 32.245 32.500 0.005 0.000 0.724 167 K HN 0.191 nan 8.250 nan 0.000 0.446 168 I N 0.215 120.587 120.570 -0.330 0.000 2.179 168 I HA -0.289 3.881 4.170 0.000 0.000 0.242 168 I C 2.046 177.993 176.117 -0.283 0.000 1.088 168 I CA 1.273 62.369 61.300 -0.340 0.000 1.357 168 I CB -0.287 37.497 38.000 -0.361 0.000 1.051 168 I HN 0.091 nan 8.210 nan 0.000 0.409 169 I N 0.777 121.183 120.570 -0.272 0.000 2.163 169 I HA -0.336 3.835 4.170 0.000 0.000 0.243 169 I C 2.307 178.257 176.117 -0.277 0.000 1.085 169 I CA 1.864 63.017 61.300 -0.246 0.000 1.347 169 I CB -0.519 37.336 38.000 -0.242 0.000 1.044 169 I HN 0.273 nan 8.210 nan 0.000 0.408 170 D N 1.130 121.298 120.400 -0.386 0.000 2.116 170 D HA -0.201 4.439 4.640 0.000 0.000 0.193 170 D C 2.183 178.339 176.300 -0.239 0.000 0.998 170 D CA 1.557 55.348 54.000 -0.347 0.000 0.836 170 D CB -0.077 40.476 40.800 -0.411 0.000 0.951 170 D HN 0.257 nan 8.370 nan 0.000 0.449 171 L N -0.429 120.614 121.223 -0.300 0.000 2.109 171 L HA -0.050 4.290 4.340 0.000 0.000 0.207 171 L C 2.357 179.120 176.870 -0.178 0.000 1.086 171 L CA 0.559 55.221 54.840 -0.297 0.000 0.760 171 L CB -0.172 41.576 42.059 -0.519 0.000 0.910 171 L HN 0.197 nan 8.230 nan 0.000 0.437 172 L N -1.844 119.282 121.223 -0.162 0.000 2.298 172 L HA 0.033 4.373 4.340 0.000 0.000 0.209 172 L C 1.554 178.377 176.870 -0.079 0.000 1.084 172 L CA 0.263 55.044 54.840 -0.099 0.000 0.816 172 L CB 0.439 42.444 42.059 -0.089 0.000 0.967 172 L HN 0.012 nan 8.230 nan 0.000 0.460 173 V N -1.289 118.567 119.914 -0.098 0.000 3.392 173 V HA 0.458 4.578 4.120 0.000 0.000 0.285 173 V C 0.418 176.465 176.094 -0.078 0.000 1.582 173 V CA 0.336 62.590 62.300 -0.076 0.000 1.034 173 V CB 0.803 32.582 31.823 -0.074 0.000 0.846 173 V HN 0.487 nan 8.190 nan 0.000 0.431 174 G N 0.944 109.684 108.800 -0.101 0.000 2.497 174 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 174 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 174 G C 0.219 175.058 174.900 -0.102 0.000 1.288 174 G CA 0.088 45.139 45.100 -0.081 0.000 0.899 174 G HN 0.180 nan 8.290 nan 0.000 0.608 175 R N 0.265 120.736 120.500 -0.050 0.000 2.092 175 R HA -0.051 4.289 4.340 0.000 0.000 0.231 175 R C 2.202 178.501 176.300 -0.001 0.000 1.119 175 R CA 2.030 58.122 56.100 -0.013 0.000 0.970 175 R CB -0.297 30.061 30.300 0.096 0.000 0.864 175 R HN 0.740 nan 8.270 nan 0.000 0.440 176 E N 0.700 120.901 120.200 0.002 0.000 2.077 176 E HA -0.260 4.090 4.350 0.000 0.000 0.193 176 E C 1.745 178.359 176.600 0.024 0.000 0.989 176 E CA 1.486 57.905 56.400 0.032 0.000 0.800 176 E CB 0.043 29.752 29.700 0.014 0.000 0.746 176 E HN 0.124 nan 8.360 nan 0.000 0.452 177 K N 0.535 120.914 120.400 -0.036 0.000 2.155 177 K HA -0.003 4.317 4.320 0.000 0.000 0.203 177 K C 1.824 178.359 176.600 -0.109 0.000 1.052 177 K CA 1.219 57.468 56.287 -0.063 0.000 0.948 177 K CB -0.369 32.085 32.500 -0.077 0.000 0.728 177 K HN 0.203 nan 8.250 nan 0.000 0.448 178 A N -0.077 122.633 122.820 -0.184 0.000 1.883 178 A HA -0.241 4.079 4.320 0.000 0.000 0.217 178 A C 2.117 179.611 177.584 -0.149 0.000 1.186 178 A CA 2.151 53.999 52.037 -0.316 0.000 0.624 178 A CB -1.043 17.491 19.000 -0.776 0.000 0.822 178 A HN 0.627 nan 8.150 nan 0.000 0.444 179 H N -0.300 118.714 119.070 -0.093 0.000 2.353 179 H HA -0.106 4.450 4.556 0.000 0.000 0.300 179 H C 1.987 177.315 175.328 -0.001 0.000 1.090 179 H CA 1.940 57.993 56.048 0.008 0.000 1.327 179 H CB -0.197 29.608 29.762 0.071 0.000 1.383 179 H HN 0.647 nan 8.280 nan 0.000 0.508 180 E N -0.247 119.875 120.200 -0.129 0.000 2.058 180 E HA -0.168 4.182 4.350 0.000 0.000 0.194 180 E C 2.184 178.680 176.600 -0.173 0.000 0.997 180 E CA 1.724 58.028 56.400 -0.160 0.000 0.801 180 E CB -0.033 29.633 29.700 -0.058 0.000 0.746 180 E HN 0.381 nan 8.360 nan 0.000 0.450 181 V N 1.263 121.095 119.914 -0.137 0.000 2.270 181 V HA -0.255 3.865 4.120 0.000 0.000 0.245 181 V C 2.531 178.554 176.094 -0.118 0.000 1.043 181 V CA 1.826 64.058 62.300 -0.113 0.000 1.014 181 V CB -0.904 30.857 31.823 -0.103 0.000 0.645 181 V HN 0.468 nan 8.190 nan 0.000 0.447 182 A N 0.853 123.597 122.820 -0.127 0.000 1.940 182 A HA -0.243 4.077 4.320 0.000 0.000 0.219 182 A C 2.503 180.013 177.584 -0.123 0.000 1.176 182 A CA 2.421 54.408 52.037 -0.083 0.000 0.631 182 A CB -0.842 18.150 19.000 -0.014 0.000 0.814 182 A HN 0.717 nan 8.150 nan 0.000 0.446 183 S N -0.851 114.699 115.700 -0.250 0.000 2.507 183 S HA -0.130 4.340 4.470 0.000 0.000 0.235 183 S C 1.449 175.972 174.600 -0.129 0.000 0.988 183 S CA 1.242 59.297 58.200 -0.241 0.000 0.944 183 S CB -0.319 62.617 63.200 -0.441 0.000 0.762 183 S HN 0.712 nan 8.310 nan 0.000 0.526 184 Q N -0.082 119.655 119.800 -0.106 0.000 2.247 184 Q HA 0.406 4.747 4.340 0.000 0.000 0.211 184 Q C 1.275 177.249 176.000 -0.044 0.000 0.861 184 Q CA -0.041 55.723 55.803 -0.066 0.000 0.949 184 Q CB 0.163 28.864 28.738 -0.061 0.000 1.115 184 Q HN 0.528 nan 8.270 nan 0.000 0.507 185 L N -0.626 120.572 121.223 -0.041 0.000 2.513 185 L HA 0.088 4.429 4.340 0.000 0.000 0.222 185 L C 0.455 177.318 176.870 -0.012 0.000 1.096 185 L CA -0.080 54.747 54.840 -0.021 0.000 0.857 185 L CB 0.554 42.605 42.059 -0.013 0.000 1.026 185 L HN -0.097 nan 8.230 nan 0.000 0.469 186 V N 0.038 119.943 119.914 -0.015 0.000 6.110 186 V HA -0.278 3.842 4.120 0.000 0.000 0.322 186 V C 0.427 176.523 176.094 0.003 0.000 0.518 186 V CA 0.678 62.974 62.300 -0.007 0.000 0.655 186 V CB -2.400 29.420 31.823 -0.006 0.000 0.283 186 V HN 0.392 nan 8.190 nan 0.000 0.990 187 M N 1.010 120.614 119.600 0.007 0.000 2.243 187 M HA 0.558 5.038 4.480 0.000 0.000 0.341 187 M C 1.000 177.314 176.300 0.024 0.000 1.130 187 M CA 0.836 56.149 55.300 0.021 0.000 1.162 187 M CB 0.907 33.526 32.600 0.032 0.000 1.497 187 M HN 0.693 nan 8.290 nan 0.000 0.456 188 A N 1.993 124.830 122.820 0.029 0.000 2.520 188 A HA 0.362 4.682 4.320 0.000 0.000 0.235 188 A C 1.235 178.839 177.584 0.033 0.000 1.065 188 A CA 0.384 52.438 52.037 0.029 0.000 0.764 188 A CB 0.034 19.053 19.000 0.031 0.000 1.002 188 A HN 1.043 nan 8.150 nan 0.000 0.502 189 A N 2.179 125.015 122.820 0.028 0.000 1.948 189 A HA 0.013 4.333 4.320 0.000 0.000 0.220 189 A C 2.025 179.633 177.584 0.039 0.000 1.177 189 A CA 2.167 54.222 52.037 0.030 0.000 0.636 189 A CB -1.026 17.987 19.000 0.021 0.000 0.815 189 A HN 1.582 nan 8.150 nan 0.000 0.449 190 G N -1.047 107.776 108.800 0.038 0.000 3.026 190 G HA2 0.333 4.293 3.960 0.000 0.000 0.208 190 G HA3 0.333 4.293 3.960 0.000 0.000 0.208 190 G C 0.406 175.343 174.900 0.062 0.000 1.169 190 G CA -0.173 44.952 45.100 0.043 0.000 0.788 190 G HN 0.455 nan 8.290 nan 0.000 0.533 191 I N 0.493 121.110 120.570 0.078 0.000 2.365 191 I HA 0.189 4.360 4.170 0.000 0.000 0.291 191 I C -0.186 176.021 176.117 0.150 0.000 1.004 191 I CA -1.255 60.110 61.300 0.109 0.000 1.311 191 I CB 1.096 39.155 38.000 0.097 0.000 1.401 191 I HN -0.020 nan 8.210 nan 0.000 0.491 192 Y N 7.477 127.776 120.300 -0.001 0.000 2.526 192 Y HA -0.008 4.542 4.550 0.000 0.000 0.330 192 Y C 1.082 176.991 175.900 0.015 0.000 1.156 192 Y CA -0.732 57.325 58.100 -0.071 0.000 1.419 192 Y CB 0.429 38.749 38.460 -0.233 0.000 1.250 192 Y HN 0.670 nan 8.280 nan 0.000 0.540 193 N N 3.665 122.212 118.700 -0.255 0.000 2.205 193 N HA -0.042 4.698 4.740 0.000 0.000 0.201 193 N C -0.296 175.169 175.510 -0.074 0.000 1.128 193 N CA 0.047 53.059 53.050 -0.063 0.000 0.867 193 N CB -0.646 37.912 38.487 0.119 0.000 0.996 193 N HN 0.773 nan 8.380 nan 0.000 0.503 194 Y N -2.002 117.674 120.300 -1.040 0.000 4.798 194 Y HA -0.312 4.238 4.550 0.000 0.000 0.237 194 Y C -0.262 175.493 175.900 -0.242 0.000 1.017 194 Y CA 0.500 58.190 58.100 -0.682 0.000 2.010 194 Y CB -2.727 35.536 38.460 -0.329 0.000 1.582 194 Y HN 0.305 nan 8.280 nan 0.000 0.621 195 Y N 3.401 123.538 120.300 -0.272 0.000 2.597 195 Y HA 0.227 4.777 4.550 0.000 0.000 0.336 195 Y C 1.230 177.015 175.900 -0.190 0.000 1.216 195 Y CA -0.471 57.340 58.100 -0.483 0.000 1.463 195 Y CB 0.384 38.587 38.460 -0.427 0.000 1.303 195 Y HN 0.411 nan 8.280 nan 0.000 0.576 196 E N 0.000 119.657 120.200 -0.905 0.000 2.725 196 E HA 0.000 4.350 4.350 0.000 0.000 0.291 196 E CA 0.000 56.003 56.400 -0.662 0.000 0.976 196 E CB 0.000 29.128 29.700 -0.954 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440