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 3o94_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTKALISIDY TEDFVADSGK LTAGAPAQAI SDAISKVTRL AFERGDYIFF DATA SEQUENCE TIDAHEENDC FHPESKLFPP HNLIGTSGRN LYGDLGIFYQ EHGSDSRVFW DATA SEQUENCE MDKRHYSAFS GTDLDIRLRE RRVSTVILTG VLTDISVLHT AIDAYNLGYD DATA SEQUENCE IEIVKPAVAS IWPENHQFAL GHFKNTLGAK LVDENLNELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 T N 3.307 117.885 114.554 0.040 0.000 2.834 2 T HA 0.531 4.877 4.350 -0.006 0.000 0.298 2 T C 0.213 174.977 174.700 0.106 0.000 0.966 2 T CA 0.022 62.143 62.100 0.035 0.000 1.141 2 T CB 0.052 68.941 68.868 0.034 0.000 0.905 2 T HN 0.710 nan 8.240 nan 0.000 0.535 3 K N 1.001 121.453 120.400 0.087 0.000 2.316 3 K HA 0.816 5.133 4.320 -0.006 0.000 0.234 3 K C -0.685 176.041 176.600 0.211 0.000 1.054 3 K CA -1.095 55.272 56.287 0.133 0.000 0.879 3 K CB 1.677 34.221 32.500 0.073 0.000 1.252 3 K HN 0.594 nan 8.250 nan 0.000 0.471 4 A N 1.287 124.230 122.820 0.204 0.000 2.356 4 A HA 0.506 4.823 4.320 -0.006 0.000 0.310 4 A C -1.434 176.235 177.584 0.141 0.000 1.075 4 A CA -0.647 51.557 52.037 0.280 0.000 0.746 4 A CB 0.660 19.870 19.000 0.349 0.000 1.221 4 A HN 0.644 nan 8.150 nan 0.000 0.443 5 L N 4.041 125.345 121.223 0.134 0.000 2.275 5 L HA 0.548 4.885 4.340 -0.006 0.000 0.288 5 L C -0.998 175.874 176.870 0.003 0.000 1.046 5 L CA -0.667 54.184 54.840 0.018 0.000 0.805 5 L CB 0.616 42.651 42.059 -0.040 0.000 1.193 5 L HN 0.541 nan 8.230 nan 0.000 0.426 6 I N 4.037 124.563 120.570 -0.074 0.000 2.321 6 I HA 0.229 4.396 4.170 -0.006 0.000 0.291 6 I C 0.187 176.200 176.117 -0.172 0.000 0.998 6 I CA -0.135 61.093 61.300 -0.120 0.000 1.227 6 I CB 1.125 39.016 38.000 -0.182 0.000 1.368 6 I HN 0.520 nan 8.210 nan 0.000 0.466 7 S N 7.702 123.258 115.700 -0.240 0.000 2.423 7 S HA 0.592 5.059 4.470 -0.006 0.000 0.317 7 S C -0.357 174.185 174.600 -0.098 0.000 1.065 7 S CA -0.517 57.553 58.200 -0.216 0.000 1.111 7 S CB -0.086 62.847 63.200 -0.446 0.000 0.968 7 S HN 0.403 nan 8.310 nan 0.000 0.474 8 I N 4.380 124.910 120.570 -0.067 0.000 2.307 8 I HA 0.294 4.460 4.170 -0.006 0.000 0.289 8 I C -0.052 176.033 176.117 -0.054 0.000 1.021 8 I CA -0.420 60.835 61.300 -0.075 0.000 1.224 8 I CB 1.008 38.955 38.000 -0.088 0.000 1.376 8 I HN 0.556 nan 8.210 nan 0.000 0.470 9 D N 3.676 124.033 120.400 -0.071 0.000 2.882 9 D HA -0.293 4.344 4.640 -0.006 0.000 0.229 9 D C -0.110 176.203 176.300 0.022 0.000 1.167 9 D CA 1.082 55.015 54.000 -0.112 0.000 0.759 9 D CB -1.194 39.301 40.800 -0.507 0.000 1.088 9 D HN 0.516 nan 8.370 nan 0.000 0.425 10 Y N 1.264 121.582 120.300 0.029 0.000 2.724 10 Y HA 0.242 4.789 4.550 -0.006 0.000 0.354 10 Y C 0.906 176.927 175.900 0.201 0.000 1.270 10 Y CA 0.268 58.429 58.100 0.103 0.000 1.902 10 Y CB -0.248 38.280 38.460 0.114 0.000 1.981 10 Y HN 0.016 nan 8.280 nan 0.000 0.428 11 T N -2.421 112.193 114.554 0.100 0.000 2.940 11 T HA 0.220 4.566 4.350 -0.006 0.000 0.288 11 T C 1.087 175.826 174.700 0.065 0.000 1.045 11 T CA -0.639 61.551 62.100 0.151 0.000 1.018 11 T CB 1.641 70.653 68.868 0.239 0.000 1.151 11 T HN 0.490 nan 8.240 nan 0.000 0.529 12 E N 0.249 120.511 120.200 0.103 0.000 2.086 12 E HA -0.284 4.063 4.350 -0.006 0.000 0.200 12 E C 1.061 177.643 176.600 -0.030 0.000 1.012 12 E CA 1.932 58.381 56.400 0.081 0.000 0.812 12 E CB -0.230 29.523 29.700 0.089 0.000 0.743 12 E HN 0.651 nan 8.360 nan 0.000 0.453 13 D N -0.985 119.369 120.400 -0.076 0.000 2.264 13 D HA -0.111 4.526 4.640 -0.006 0.000 0.208 13 D C 1.127 177.187 176.300 -0.400 0.000 0.966 13 D CA 0.763 54.621 54.000 -0.237 0.000 0.864 13 D CB -0.055 40.568 40.800 -0.296 0.000 0.933 13 D HN 0.273 nan 8.370 nan 0.000 0.499 14 F N -0.961 118.918 119.950 -0.118 0.000 2.731 14 F HA 0.085 4.608 4.527 -0.006 0.000 0.298 14 F C 1.962 177.596 175.800 -0.278 0.000 1.106 14 F CA 0.054 57.947 58.000 -0.178 0.000 1.329 14 F CB 0.502 39.409 39.000 -0.154 0.000 1.100 14 F HN -0.181 nan 8.300 nan 0.000 0.592 15 V N -1.387 118.385 119.914 -0.236 0.000 3.058 15 V HA 0.391 4.507 4.120 -0.006 0.000 0.233 15 V C 1.233 177.036 176.094 -0.485 0.000 1.255 15 V CA 0.189 62.173 62.300 -0.528 0.000 1.267 15 V CB -0.794 30.356 31.823 -1.122 0.000 1.049 15 V HN 0.021 nan 8.190 nan 0.000 0.486 16 A N 0.899 123.530 122.820 -0.315 0.000 2.466 16 A HA 0.095 4.412 4.320 -0.006 0.000 0.238 16 A C 1.225 178.764 177.584 -0.075 0.000 1.074 16 A CA 0.291 52.277 52.037 -0.084 0.000 0.774 16 A CB -0.154 18.902 19.000 0.092 0.000 1.015 16 A HN 0.430 nan 8.150 nan 0.000 0.498 17 D N 0.820 121.206 120.400 -0.024 0.000 2.133 17 D HA -0.152 4.485 4.640 -0.006 0.000 0.195 17 D C 2.023 178.303 176.300 -0.033 0.000 0.997 17 D CA 2.280 56.262 54.000 -0.030 0.000 0.840 17 D CB -0.174 40.623 40.800 -0.004 0.000 0.947 17 D HN 0.656 nan 8.370 nan 0.000 0.452 18 S N -0.380 115.309 115.700 -0.018 0.000 2.577 18 S HA 0.252 4.718 4.470 -0.006 0.000 0.219 18 S C 1.157 175.736 174.600 -0.036 0.000 0.962 18 S CA -0.221 57.966 58.200 -0.021 0.000 0.921 18 S CB 0.119 63.315 63.200 -0.006 0.000 0.789 18 S HN 0.163 nan 8.310 nan 0.000 0.497 19 G N 1.527 110.293 108.800 -0.056 0.000 2.353 19 G HA2 0.165 4.121 3.960 -0.006 0.000 0.239 19 G HA3 0.165 4.121 3.960 -0.006 0.000 0.239 19 G C 0.485 175.321 174.900 -0.107 0.000 1.295 19 G CA -0.521 44.524 45.100 -0.091 0.000 0.884 19 G HN 0.414 nan 8.290 nan 0.000 0.537 20 K N 0.601 120.931 120.400 -0.117 0.000 2.209 20 K HA -0.061 4.255 4.320 -0.006 0.000 0.204 20 K C 0.961 177.487 176.600 -0.123 0.000 1.048 20 K CA 0.656 56.888 56.287 -0.091 0.000 0.940 20 K CB 0.017 32.484 32.500 -0.054 0.000 0.729 20 K HN 0.283 nan 8.250 nan 0.000 0.451 21 L N 0.992 122.065 121.223 -0.251 0.000 3.059 21 L HA 0.164 4.500 4.340 -0.006 0.000 0.298 21 L C -0.550 176.190 176.870 -0.216 0.000 1.304 21 L CA -0.026 54.649 54.840 -0.274 0.000 0.855 21 L CB 0.787 42.532 42.059 -0.524 0.000 1.266 21 L HN -0.200 nan 8.230 nan 0.000 0.572 22 T N -0.293 114.169 114.554 -0.152 0.000 2.901 22 T HA 0.388 4.735 4.350 -0.006 0.000 0.301 22 T C 1.359 176.002 174.700 -0.095 0.000 1.012 22 T CA 0.516 62.544 62.100 -0.119 0.000 1.135 22 T CB 1.214 70.008 68.868 -0.124 0.000 0.936 22 T HN 0.510 nan 8.240 nan 0.000 0.539 23 A N 3.848 126.619 122.820 -0.082 0.000 2.218 23 A HA 0.528 4.845 4.320 -0.006 0.000 0.209 23 A C 1.590 179.081 177.584 -0.155 0.000 1.168 23 A CA 0.839 52.806 52.037 -0.117 0.000 0.804 23 A CB -1.207 17.744 19.000 -0.081 0.000 0.834 23 A HN 1.713 nan 8.150 nan 0.000 0.482 24 G N -0.789 107.922 108.800 -0.148 0.000 2.527 24 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.268 24 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.268 24 G C 1.366 176.188 174.900 -0.130 0.000 1.175 24 G CA 1.082 46.099 45.100 -0.139 0.000 0.962 24 G HN 1.413 nan 8.290 nan 0.000 0.560 25 A N 0.825 123.580 122.820 -0.107 0.000 1.883 25 A HA 0.071 4.388 4.320 -0.006 0.000 0.217 25 A C 0.959 178.497 177.584 -0.075 0.000 1.186 25 A CA 3.566 55.556 52.037 -0.078 0.000 0.624 25 A CB -1.550 17.412 19.000 -0.063 0.000 0.822 25 A HN 0.678 nan 8.150 nan 0.000 0.444 26 P HA -0.120 nan 4.420 nan 0.000 0.217 26 P C 1.558 178.817 177.300 -0.069 0.000 1.150 26 P CA 1.902 64.942 63.100 -0.099 0.000 0.832 26 P CB -0.179 31.434 31.700 -0.144 0.000 0.787 27 A N 0.143 122.921 122.820 -0.071 0.000 1.898 27 A HA -0.191 4.126 4.320 -0.006 0.000 0.216 27 A C 2.370 179.961 177.584 0.013 0.000 1.181 27 A CA 1.388 53.414 52.037 -0.018 0.000 0.620 27 A CB -1.319 17.620 19.000 -0.101 0.000 0.819 27 A HN 0.161 nan 8.150 nan 0.000 0.442 28 Q N -0.621 119.129 119.800 -0.085 0.000 2.170 28 Q HA -0.059 4.278 4.340 -0.006 0.000 0.203 28 Q C 2.260 178.311 176.000 0.085 0.000 0.976 28 Q CA 1.219 56.997 55.803 -0.041 0.000 0.858 28 Q CB -0.363 28.342 28.738 -0.054 0.000 0.907 28 Q HN 0.686 nan 8.270 nan 0.000 0.433 29 A N 1.165 124.010 122.820 0.041 0.000 2.070 29 A HA -0.124 4.193 4.320 -0.006 0.000 0.220 29 A C 1.938 179.554 177.584 0.053 0.000 1.159 29 A CA 1.057 53.118 52.037 0.041 0.000 0.656 29 A CB -0.677 18.325 19.000 0.003 0.000 0.800 29 A HN 0.571 nan 8.150 nan 0.000 0.453 30 I N -4.123 116.489 120.570 0.069 0.000 3.793 30 I HA 0.164 4.331 4.170 -0.006 0.000 0.315 30 I C 1.810 177.935 176.117 0.013 0.000 1.275 30 I CA 0.813 62.129 61.300 0.027 0.000 1.214 30 I CB 0.013 38.008 38.000 -0.008 0.000 1.018 30 I HN 0.094 nan 8.210 nan 0.000 0.439 31 S N 1.992 117.786 115.700 0.156 0.000 2.365 31 S HA -0.234 4.233 4.470 -0.006 0.000 0.225 31 S C 1.655 176.312 174.600 0.095 0.000 1.039 31 S CA 2.396 60.736 58.200 0.232 0.000 1.033 31 S CB -0.348 63.122 63.200 0.451 0.000 0.887 31 S HN 0.596 nan 8.310 nan 0.000 0.447 32 D N 1.067 121.513 120.400 0.077 0.000 2.097 32 D HA 0.020 4.656 4.640 -0.006 0.000 0.197 32 D C 2.249 178.551 176.300 0.002 0.000 0.984 32 D CA 1.354 55.380 54.000 0.043 0.000 0.826 32 D CB -0.700 40.126 40.800 0.043 0.000 0.973 32 D HN 0.487 nan 8.370 nan 0.000 0.460 33 A N 0.807 123.618 122.820 -0.015 0.000 1.898 33 A HA -0.098 4.218 4.320 -0.006 0.000 0.216 33 A C 2.317 179.852 177.584 -0.082 0.000 1.181 33 A CA 0.748 52.762 52.037 -0.038 0.000 0.620 33 A CB -0.704 18.279 19.000 -0.030 0.000 0.819 33 A HN 0.254 nan 8.150 nan 0.000 0.442 34 I N 0.445 120.931 120.570 -0.139 0.000 2.315 34 I HA -0.230 3.937 4.170 -0.006 0.000 0.248 34 I C 2.701 178.718 176.117 -0.167 0.000 1.117 34 I CA 1.783 62.953 61.300 -0.216 0.000 1.404 34 I CB -0.009 37.715 38.000 -0.459 0.000 1.071 34 I HN 0.485 nan 8.210 nan 0.000 0.419 35 S N 0.110 115.747 115.700 -0.105 0.000 2.387 35 S HA -0.218 4.249 4.470 -0.006 0.000 0.226 35 S C 2.086 176.634 174.600 -0.086 0.000 1.026 35 S CA 0.983 59.146 58.200 -0.062 0.000 0.972 35 S CB -0.422 62.793 63.200 0.026 0.000 0.814 35 S HN 0.427 nan 8.310 nan 0.000 0.477 36 K N 0.852 121.217 120.400 -0.058 0.000 2.026 36 K HA -0.012 4.305 4.320 -0.006 0.000 0.208 36 K C 2.130 178.686 176.600 -0.073 0.000 1.048 36 K CA 1.476 57.735 56.287 -0.046 0.000 0.929 36 K CB -0.516 31.970 32.500 -0.023 0.000 0.713 36 K HN 0.266 nan 8.250 nan 0.000 0.439 37 V N 1.061 120.923 119.914 -0.088 0.000 2.515 37 V HA -0.186 3.931 4.120 -0.006 0.000 0.250 37 V C 1.719 177.735 176.094 -0.131 0.000 1.058 37 V CA 2.289 64.534 62.300 -0.091 0.000 1.064 37 V CB -0.284 31.488 31.823 -0.084 0.000 0.675 37 V HN 0.506 nan 8.190 nan 0.000 0.461 38 T N -0.131 114.302 114.554 -0.202 0.000 2.737 38 T HA -0.136 4.211 4.350 -0.006 0.000 0.265 38 T C 1.984 176.442 174.700 -0.404 0.000 1.038 38 T CA 1.492 63.396 62.100 -0.327 0.000 1.144 38 T CB -0.234 68.372 68.868 -0.436 0.000 0.866 38 T HN 0.457 nan 8.240 nan 0.000 0.434 39 R N 0.342 120.616 120.500 -0.376 0.000 2.096 39 R HA -0.003 4.334 4.340 -0.006 0.000 0.235 39 R C 2.414 178.709 176.300 -0.009 0.000 1.127 39 R CA 0.965 56.955 56.100 -0.183 0.000 0.968 39 R CB -0.590 29.683 30.300 -0.045 0.000 0.861 39 R HN 0.240 nan 8.270 nan 0.000 0.440 40 L N 0.710 121.909 121.223 -0.041 0.000 2.017 40 L HA -0.106 4.230 4.340 -0.006 0.000 0.208 40 L C 2.281 179.139 176.870 -0.020 0.000 1.073 40 L CA 1.971 56.799 54.840 -0.019 0.000 0.745 40 L CB -0.539 41.503 42.059 -0.028 0.000 0.894 40 L HN 0.112 nan 8.230 nan 0.000 0.432 41 A N -0.990 121.811 122.820 -0.031 0.000 1.902 41 A HA -0.255 4.061 4.320 -0.006 0.000 0.217 41 A C 2.262 179.856 177.584 0.016 0.000 1.181 41 A CA 1.833 53.858 52.037 -0.020 0.000 0.623 41 A CB -1.177 17.806 19.000 -0.029 0.000 0.818 41 A HN 0.560 nan 8.150 nan 0.000 0.443 42 F N 1.225 121.123 119.950 -0.087 0.000 2.134 42 F HA -0.050 4.474 4.527 -0.006 0.000 0.299 42 F C 2.620 178.390 175.800 -0.050 0.000 1.097 42 F CA 2.252 60.237 58.000 -0.025 0.000 1.264 42 F CB -0.652 38.419 39.000 0.119 0.000 1.001 42 F HN 0.347 nan 8.300 nan 0.000 0.479 43 E N 1.656 121.810 120.200 -0.078 0.000 2.153 43 E HA -0.222 4.125 4.350 -0.006 0.000 0.194 43 E C 2.063 178.548 176.600 -0.193 0.000 0.988 43 E CA 1.486 57.791 56.400 -0.159 0.000 0.811 43 E CB -1.129 28.561 29.700 -0.016 0.000 0.746 43 E HN 0.704 nan 8.360 nan 0.000 0.466 44 R N -1.480 118.932 120.500 -0.147 0.000 2.299 44 R HA 0.299 4.635 4.340 -0.006 0.000 0.197 44 R C 1.702 177.899 176.300 -0.171 0.000 0.971 44 R CA 0.846 56.870 56.100 -0.127 0.000 1.030 44 R CB 0.149 30.402 30.300 -0.078 0.000 0.932 44 R HN 0.614 nan 8.270 nan 0.000 0.477 45 G N 0.670 109.315 108.800 -0.258 0.000 2.168 45 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.197 45 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.197 45 G C -0.746 173.945 174.900 -0.349 0.000 0.997 45 G CA -0.072 44.842 45.100 -0.310 0.000 0.658 45 G HN 0.376 nan 8.290 nan 0.000 0.513 46 D N -0.054 120.201 120.400 -0.241 0.000 2.357 46 D HA 0.452 5.088 4.640 -0.006 0.000 0.242 46 D C 0.570 176.756 176.300 -0.190 0.000 1.153 46 D CA 0.226 54.108 54.000 -0.197 0.000 0.918 46 D CB 0.305 41.084 40.800 -0.036 0.000 1.181 46 D HN 0.292 nan 8.370 nan 0.000 0.435 47 Y N 0.226 120.610 120.300 0.140 0.000 2.309 47 Y HA 0.274 4.820 4.550 -0.006 0.000 0.327 47 Y C 0.449 176.419 175.900 0.117 0.000 1.172 47 Y CA -0.579 57.615 58.100 0.156 0.000 1.280 47 Y CB 0.802 39.395 38.460 0.222 0.000 1.234 47 Y HN 0.013 nan 8.280 nan 0.000 0.512 48 I N 4.151 124.837 120.570 0.193 0.000 2.389 48 I HA 0.232 4.399 4.170 -0.006 0.000 0.288 48 I C -1.134 174.931 176.117 -0.086 0.000 0.999 48 I CA -1.150 60.193 61.300 0.072 0.000 1.129 48 I CB 0.673 38.768 38.000 0.158 0.000 1.288 48 I HN 0.476 nan 8.210 nan 0.000 0.444 49 F N 5.855 125.795 119.950 -0.017 0.000 2.382 49 F HA 0.433 4.956 4.527 -0.006 0.000 0.361 49 F C -0.049 175.620 175.800 -0.219 0.000 1.109 49 F CA -0.536 57.456 58.000 -0.013 0.000 1.031 49 F CB 1.011 39.932 39.000 -0.131 0.000 1.234 49 F HN 0.194 nan 8.300 nan 0.000 0.445 50 F N 1.836 121.865 119.950 0.131 0.000 2.438 50 F HA 0.289 4.812 4.527 -0.006 0.000 0.360 50 F C 0.775 176.375 175.800 -0.333 0.000 1.118 50 F CA -0.638 57.283 58.000 -0.132 0.000 1.164 50 F CB 0.773 39.633 39.000 -0.233 0.000 1.131 50 F HN 0.323 nan 8.300 nan 0.000 0.527 51 T N 3.280 117.734 114.554 -0.167 0.000 2.874 51 T HA 0.649 4.995 4.350 -0.006 0.000 0.321 51 T C -0.572 173.977 174.700 -0.253 0.000 1.075 51 T CA -0.725 61.240 62.100 -0.225 0.000 0.966 51 T CB 0.267 69.021 68.868 -0.191 0.000 1.001 51 T HN 0.219 nan 8.240 nan 0.000 0.476 52 I N 2.224 122.579 120.570 -0.359 0.000 2.436 52 I HA 0.360 4.527 4.170 -0.006 0.000 0.289 52 I C -0.079 175.959 176.117 -0.131 0.000 1.010 52 I CA -0.953 60.178 61.300 -0.281 0.000 1.098 52 I CB 1.553 39.228 38.000 -0.542 0.000 1.266 52 I HN 0.590 nan 8.210 nan 0.000 0.434 53 D N 5.053 125.433 120.400 -0.033 0.000 2.586 53 D HA 0.204 4.841 4.640 -0.006 0.000 0.234 53 D C 0.208 176.413 176.300 -0.159 0.000 1.132 53 D CA 0.733 54.669 54.000 -0.106 0.000 0.860 53 D CB 0.761 41.638 40.800 0.128 0.000 1.159 53 D HN 0.662 nan 8.370 nan 0.000 0.490 54 A N 4.729 127.363 122.820 -0.310 0.000 2.646 54 A HA 0.299 4.616 4.320 -0.006 0.000 0.312 54 A C -0.717 176.747 177.584 -0.200 0.000 1.245 54 A CA -0.721 51.228 52.037 -0.146 0.000 0.755 54 A CB 0.449 19.445 19.000 -0.006 0.000 1.132 54 A HN 0.501 nan 8.150 nan 0.000 0.458 55 H N 0.698 119.771 119.070 0.006 0.000 2.525 55 H HA 0.533 5.086 4.556 -0.005 0.000 0.340 55 H C -0.520 174.802 175.328 -0.010 0.000 1.168 55 H CA -0.259 55.772 56.048 -0.028 0.000 1.247 55 H CB 1.563 31.212 29.762 -0.190 0.000 1.568 55 H HN 0.682 nan 8.280 nan 0.000 0.536 56 E N 0.323 120.622 120.200 0.165 0.000 2.199 56 E HA 0.284 4.631 4.350 -0.006 0.000 0.269 56 E C 0.645 177.282 176.600 0.062 0.000 0.899 56 E CA -0.345 56.111 56.400 0.095 0.000 0.772 56 E CB 1.609 31.366 29.700 0.096 0.000 1.155 56 E HN 0.817 nan 8.360 nan 0.000 0.408 57 E N 1.437 121.658 120.200 0.036 0.000 2.150 57 E HA -0.202 4.145 4.350 -0.006 0.000 0.193 57 E C 1.475 178.088 176.600 0.021 0.000 0.985 57 E CA 1.759 58.168 56.400 0.015 0.000 0.814 57 E CB -1.055 28.651 29.700 0.011 0.000 0.752 57 E HN 0.618 nan 8.360 nan 0.000 0.466 58 N N 1.074 119.795 118.700 0.036 0.000 2.362 58 N HA 0.077 4.814 4.740 -0.006 0.000 0.204 58 N C 0.617 176.161 175.510 0.057 0.000 1.166 58 N CA 0.476 53.548 53.050 0.037 0.000 0.831 58 N CB 0.003 38.513 38.487 0.039 0.000 1.008 58 N HN 0.269 nan 8.380 nan 0.000 0.472 59 D N 0.519 120.965 120.400 0.076 0.000 2.517 59 D HA 0.098 4.735 4.640 -0.006 0.000 0.220 59 D C 1.564 177.928 176.300 0.106 0.000 1.158 59 D CA -0.705 53.373 54.000 0.131 0.000 0.992 59 D CB -0.275 40.638 40.800 0.187 0.000 1.058 59 D HN 0.574 nan 8.370 nan 0.000 0.516 60 C N 1.047 120.363 119.300 0.027 0.000 2.472 60 C HA 0.102 4.559 4.460 -0.006 0.000 0.278 60 C C 2.091 177.001 174.990 -0.134 0.000 1.447 60 C CA -0.409 58.555 59.018 -0.091 0.000 1.773 60 C CB -1.657 25.959 27.740 -0.208 0.000 1.793 60 C HN 0.402 nan 8.230 nan 0.000 0.544 61 F N -0.372 119.629 119.950 0.084 0.000 2.743 61 F HA 0.223 4.747 4.527 -0.005 0.000 0.297 61 F C 1.566 177.440 175.800 0.123 0.000 1.131 61 F CA 0.380 58.428 58.000 0.080 0.000 1.426 61 F CB -0.529 38.502 39.000 0.051 0.000 1.116 61 F HN 0.309 nan 8.300 nan 0.000 0.583 62 H N 2.964 122.151 119.070 0.196 0.000 2.723 62 H HA 0.178 4.731 4.556 -0.006 0.000 0.294 62 H C -1.603 173.790 175.328 0.109 0.000 1.079 62 H CA -2.890 53.253 56.048 0.157 0.000 1.411 62 H CB 1.246 31.087 29.762 0.132 0.000 1.439 62 H HN -0.087 nan 8.280 nan 0.000 0.474 63 P HA -0.149 nan 4.420 nan 0.000 0.219 63 P C 1.213 178.608 177.300 0.158 0.000 1.146 63 P CA 0.900 64.142 63.100 0.237 0.000 0.808 63 P CB 0.487 32.315 31.700 0.212 0.000 0.779 64 E N 0.143 120.401 120.200 0.096 0.000 2.204 64 E HA -0.097 4.250 4.350 -0.006 0.000 0.194 64 E C 1.768 178.331 176.600 -0.062 0.000 0.989 64 E CA 0.707 57.074 56.400 -0.055 0.000 0.824 64 E CB -0.116 29.339 29.700 -0.408 0.000 0.756 64 E HN 0.135 nan 8.360 nan 0.000 0.477 65 S N 0.191 115.813 115.700 -0.130 0.000 2.419 65 S HA -0.191 4.276 4.470 -0.006 0.000 0.235 65 S C 2.101 176.691 174.600 -0.017 0.000 1.019 65 S CA 1.687 59.844 58.200 -0.071 0.000 0.982 65 S CB -0.250 62.931 63.200 -0.032 0.000 0.789 65 S HN 0.402 nan 8.310 nan 0.000 0.490 66 K N 0.583 120.978 120.400 -0.009 0.000 2.426 66 K HA 0.403 4.719 4.320 -0.006 0.000 0.193 66 K C 1.550 178.109 176.600 -0.069 0.000 1.028 66 K CA 0.325 56.596 56.287 -0.026 0.000 1.047 66 K CB -0.592 31.898 32.500 -0.016 0.000 0.821 66 K HN 0.440 nan 8.250 nan 0.000 0.513 67 L N -1.753 119.417 121.223 -0.089 0.000 2.537 67 L HA 0.448 4.785 4.340 -0.006 0.000 0.224 67 L C -0.297 176.191 176.870 -0.637 0.000 1.065 67 L CA -0.025 54.618 54.840 -0.328 0.000 0.860 67 L CB 0.493 42.377 42.059 -0.292 0.000 1.086 67 L HN 0.255 nan 8.230 nan 0.000 0.482 68 F N -0.295 119.677 119.950 0.037 0.000 2.599 68 F HA 0.500 5.026 4.527 -0.003 0.000 0.311 68 F C -2.193 173.635 175.800 0.046 0.000 1.076 68 F CA -2.453 55.570 58.000 0.038 0.000 0.937 68 F CB 0.839 39.864 39.000 0.041 0.000 1.282 68 F HN -0.293 nan 8.300 nan 0.000 0.460 69 P HA 0.182 nan 4.420 nan 0.000 0.270 69 P C -2.743 174.676 177.300 0.198 0.000 1.223 69 P CA -1.256 61.929 63.100 0.142 0.000 0.785 69 P CB -0.143 31.612 31.700 0.091 0.000 0.923 70 P HA 0.014 nan 4.420 nan 0.000 0.262 70 P C -0.327 177.017 177.300 0.074 0.000 1.182 70 P CA 1.054 64.172 63.100 0.030 0.000 0.761 70 P CB -0.109 31.593 31.700 0.002 0.000 0.795 71 H N 0.661 119.706 119.070 -0.041 0.000 3.046 71 H HA 0.337 4.889 4.556 -0.006 0.000 0.361 71 H C -0.337 175.010 175.328 0.033 0.000 1.235 71 H CA -1.095 54.896 56.048 -0.094 0.000 1.146 71 H CB 0.654 30.259 29.762 -0.262 0.000 1.859 71 H HN 0.152 nan 8.280 nan 0.000 0.548 72 N N 0.278 118.988 118.700 0.017 0.000 2.714 72 N HA -0.169 4.568 4.740 -0.006 0.000 0.252 72 N C -0.630 174.905 175.510 0.043 0.000 1.014 72 N CA 0.661 53.745 53.050 0.058 0.000 0.735 72 N CB -1.251 37.335 38.487 0.165 0.000 0.924 72 N HN 0.521 nan 8.380 nan 0.000 0.540 73 L N 0.350 121.590 121.223 0.028 0.000 2.439 73 L HA 0.229 4.566 4.340 -0.006 0.000 0.269 73 L C 1.149 178.043 176.870 0.040 0.000 1.179 73 L CA -0.681 54.180 54.840 0.035 0.000 0.828 73 L CB 0.350 42.421 42.059 0.020 0.000 1.106 73 L HN 0.099 nan 8.230 nan 0.000 0.467 74 I N 2.658 123.254 120.570 0.043 0.000 2.752 74 I HA -0.048 4.118 4.170 -0.006 0.000 0.289 74 I C 1.407 177.539 176.117 0.025 0.000 1.197 74 I CA 1.075 62.399 61.300 0.040 0.000 1.432 74 I CB -0.347 37.677 38.000 0.040 0.000 1.359 74 I HN 0.978 nan 8.210 nan 0.000 0.571 75 G N 4.414 113.223 108.800 0.016 0.000 2.179 75 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.260 75 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.260 75 G C 0.386 175.287 174.900 0.001 0.000 0.977 75 G CA 0.470 45.570 45.100 0.000 0.000 0.641 75 G HN 0.895 nan 8.290 nan 0.000 0.533 76 T N -1.537 113.024 114.554 0.011 0.000 2.918 76 T HA 0.642 4.989 4.350 -0.006 0.000 0.283 76 T C 1.694 176.402 174.700 0.013 0.000 1.001 76 T CA 0.763 62.869 62.100 0.010 0.000 1.041 76 T CB 1.613 70.489 68.868 0.013 0.000 1.028 76 T HN 1.034 nan 8.240 nan 0.000 0.511 77 S N 0.315 116.021 115.700 0.010 0.000 2.515 77 S HA 0.067 4.533 4.470 -0.006 0.000 0.231 77 S C 2.231 176.850 174.600 0.031 0.000 0.987 77 S CA 0.453 58.661 58.200 0.015 0.000 0.936 77 S CB -1.067 62.138 63.200 0.009 0.000 0.766 77 S HN 1.033 nan 8.310 nan 0.000 0.528 78 G N 1.903 110.718 108.800 0.026 0.000 2.470 78 G HA2 -0.134 3.823 3.960 -0.006 0.000 0.220 78 G HA3 -0.134 3.823 3.960 -0.006 0.000 0.220 78 G C 1.640 176.579 174.900 0.064 0.000 1.121 78 G CA 0.166 45.280 45.100 0.024 0.000 0.766 78 G HN 0.548 nan 8.290 nan 0.000 0.553 79 R N 0.070 120.625 120.500 0.092 0.000 2.297 79 R HA 0.083 4.420 4.340 -0.006 0.000 0.197 79 R C -0.137 176.287 176.300 0.206 0.000 0.943 79 R CA -0.311 55.890 56.100 0.168 0.000 1.038 79 R CB 0.030 30.439 30.300 0.183 0.000 0.957 79 R HN 0.198 nan 8.270 nan 0.000 0.484 80 N N 1.658 120.433 118.700 0.125 0.000 2.492 80 N HA 0.041 4.778 4.740 -0.006 0.000 0.262 80 N C -0.149 175.454 175.510 0.154 0.000 1.202 80 N CA 0.269 53.382 53.050 0.106 0.000 0.926 80 N CB 0.696 39.214 38.487 0.052 0.000 1.078 80 N HN 0.023 nan 8.380 nan 0.000 0.454 81 L N 2.263 123.583 121.223 0.163 0.000 2.453 81 L HA 0.053 4.390 4.340 -0.006 0.000 0.272 81 L C 0.411 177.415 176.870 0.223 0.000 1.182 81 L CA -0.119 54.849 54.840 0.212 0.000 0.858 81 L CB 0.023 42.187 42.059 0.175 0.000 1.120 81 L HN 0.466 nan 8.230 nan 0.000 0.474 82 Y N 3.016 123.400 120.300 0.140 0.000 2.319 82 Y HA 0.467 5.013 4.550 -0.005 0.000 0.328 82 Y C 0.946 176.986 175.900 0.234 0.000 1.133 82 Y CA 0.899 59.056 58.100 0.095 0.000 1.265 82 Y CB 0.983 39.354 38.460 -0.148 0.000 1.218 82 Y HN 0.791 nan 8.280 nan 0.000 0.508 83 G N 4.727 113.297 108.800 -0.383 0.000 2.569 83 G HA2 -0.433 3.524 3.960 -0.006 0.000 0.259 83 G HA3 -0.433 3.524 3.960 -0.006 0.000 0.259 83 G C 0.453 175.366 174.900 0.023 0.000 1.263 83 G CA 0.463 45.447 45.100 -0.193 0.000 0.928 83 G HN 0.839 nan 8.290 nan 0.000 0.572 84 D N -0.679 119.770 120.400 0.081 0.000 2.263 84 D HA 0.026 4.663 4.640 -0.006 0.000 0.208 84 D C 2.493 178.908 176.300 0.192 0.000 0.971 84 D CA 1.570 55.637 54.000 0.112 0.000 0.867 84 D CB -0.070 40.789 40.800 0.098 0.000 0.929 84 D HN 0.441 nan 8.370 nan 0.000 0.492 85 L N -0.092 121.270 121.223 0.230 0.000 2.083 85 L HA 0.059 4.396 4.340 -0.006 0.000 0.209 85 L C 2.235 179.311 176.870 0.345 0.000 1.083 85 L CA 2.088 57.124 54.840 0.326 0.000 0.752 85 L CB -0.949 41.327 42.059 0.362 0.000 0.899 85 L HN 0.167 nan 8.230 nan 0.000 0.433 86 G N -0.413 108.528 108.800 0.235 0.000 2.422 86 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.218 86 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.218 86 G C 1.502 176.488 174.900 0.144 0.000 1.146 86 G CA 0.838 46.035 45.100 0.160 0.000 0.769 86 G HN 0.339 nan 8.290 nan 0.000 0.547 87 I N 0.399 121.048 120.570 0.131 0.000 2.226 87 I HA -0.073 4.094 4.170 -0.006 0.000 0.245 87 I C 2.430 178.615 176.117 0.114 0.000 1.100 87 I CA 0.710 62.064 61.300 0.090 0.000 1.374 87 I CB -1.253 36.794 38.000 0.078 0.000 1.057 87 I HN 0.224 nan 8.210 nan 0.000 0.413 88 F N 1.212 121.211 119.950 0.083 0.000 2.126 88 F HA -0.319 4.205 4.527 -0.006 0.000 0.299 88 F C 2.697 178.542 175.800 0.075 0.000 1.096 88 F CA 1.647 59.715 58.000 0.113 0.000 1.255 88 F CB -0.696 38.404 39.000 0.166 0.000 0.997 88 F HN 0.038 nan 8.300 nan 0.000 0.479 89 Y N 1.177 121.424 120.300 -0.089 0.000 2.293 89 Y HA -0.180 4.367 4.550 -0.005 0.000 0.291 89 Y C 2.462 178.185 175.900 -0.295 0.000 1.137 89 Y CA 1.923 59.850 58.100 -0.288 0.000 1.202 89 Y CB -0.573 37.695 38.460 -0.321 0.000 0.990 89 Y HN 0.219 nan 8.280 nan 0.000 0.537 90 Q N -0.166 119.522 119.800 -0.188 0.000 2.124 90 Q HA -0.211 4.126 4.340 -0.006 0.000 0.202 90 Q C 1.984 177.763 176.000 -0.369 0.000 0.977 90 Q CA 1.986 57.645 55.803 -0.240 0.000 0.850 90 Q CB -0.112 28.551 28.738 -0.124 0.000 0.901 90 Q HN 0.620 nan 8.270 nan 0.000 0.429 91 E N -0.592 119.347 120.200 -0.436 0.000 2.112 91 E HA -0.089 4.257 4.350 -0.006 0.000 0.190 91 E C 1.016 177.064 176.600 -0.921 0.000 0.979 91 E CA 0.734 56.750 56.400 -0.640 0.000 0.814 91 E CB 0.272 29.571 29.700 -0.667 0.000 0.762 91 E HN 0.425 nan 8.360 nan 0.000 0.460 92 H N -1.624 117.027 119.070 -0.698 0.000 2.916 92 H HA 0.211 4.764 4.556 -0.006 0.000 0.262 92 H C 1.589 176.485 175.328 -0.721 0.000 1.178 92 H CA 0.424 56.011 56.048 -0.769 0.000 1.090 92 H CB 0.900 29.875 29.762 -1.312 0.000 1.657 92 H HN 0.170 nan 8.280 nan 0.000 0.601 93 G N 1.194 109.523 108.800 -0.785 0.000 2.422 93 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.218 93 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.218 93 G C 1.703 176.305 174.900 -0.496 0.000 1.146 93 G CA 1.268 45.762 45.100 -1.010 0.000 0.769 93 G HN 0.426 nan 8.290 nan 0.000 0.547 94 S N -0.380 115.094 115.700 -0.377 0.000 2.593 94 S HA 0.094 4.561 4.470 -0.006 0.000 0.217 94 S C 0.605 175.108 174.600 -0.162 0.000 0.966 94 S CA -0.155 57.908 58.200 -0.229 0.000 0.914 94 S CB 0.045 63.129 63.200 -0.194 0.000 0.776 94 S HN 0.338 nan 8.310 nan 0.000 0.523 95 D N 2.519 122.833 120.400 -0.143 0.000 2.414 95 D HA 0.040 4.676 4.640 -0.006 0.000 0.242 95 D C 1.344 177.585 176.300 -0.099 0.000 1.129 95 D CA 0.659 54.636 54.000 -0.037 0.000 0.885 95 D CB 1.491 42.362 40.800 0.118 0.000 1.198 95 D HN 0.368 nan 8.370 nan 0.000 0.437 96 S N 3.772 119.437 115.700 -0.059 0.000 2.442 96 S HA -0.133 4.334 4.470 -0.006 0.000 0.236 96 S C 1.444 175.943 174.600 -0.169 0.000 1.007 96 S CA 0.655 58.787 58.200 -0.113 0.000 0.965 96 S CB 0.008 63.206 63.200 -0.003 0.000 0.773 96 S HN 0.542 nan 8.310 nan 0.000 0.504 97 R N 0.386 120.889 120.500 0.005 0.000 2.317 97 R HA 0.313 4.650 4.340 -0.006 0.000 0.208 97 R C -0.558 175.802 176.300 0.100 0.000 0.914 97 R CA 0.045 56.271 56.100 0.210 0.000 1.060 97 R CB 0.323 30.755 30.300 0.221 0.000 1.015 97 R HN 0.298 nan 8.270 nan 0.000 0.498 98 V N 1.586 121.405 119.914 -0.157 0.000 2.459 98 V HA 0.390 4.506 4.120 -0.006 0.000 0.295 98 V C -0.686 175.233 176.094 -0.292 0.000 1.029 98 V CA -0.564 61.714 62.300 -0.037 0.000 0.874 98 V CB 1.391 33.262 31.823 0.080 0.000 0.985 98 V HN -0.056 nan 8.190 nan 0.000 0.438 99 F N 2.644 122.666 119.950 0.120 0.000 2.563 99 F HA 0.536 5.060 4.527 -0.006 0.000 0.316 99 F C -0.462 175.618 175.800 0.467 0.000 1.076 99 F CA -0.723 57.389 58.000 0.186 0.000 0.921 99 F CB 1.921 40.893 39.000 -0.047 0.000 1.209 99 F HN 0.510 nan 8.300 nan 0.000 0.462 100 W N 5.646 127.209 121.300 0.438 0.000 2.471 100 W HA 0.659 5.316 4.660 -0.006 0.000 0.318 100 W C -1.956 174.715 176.519 0.252 0.000 1.034 100 W CA -1.187 56.350 57.345 0.320 0.000 1.224 100 W CB 1.719 31.298 29.460 0.198 0.000 1.335 100 W HN 0.451 nan 8.180 nan 0.000 0.452 101 M N 5.558 125.144 119.600 -0.024 0.000 2.190 101 M HA 0.134 4.610 4.480 -0.006 0.000 0.312 101 M C -0.628 175.590 176.300 -0.137 0.000 0.990 101 M CA -0.546 54.768 55.300 0.024 0.000 0.927 101 M CB 1.752 34.367 32.600 0.025 0.000 1.571 101 M HN 0.171 nan 8.290 nan 0.000 0.427 102 D N 4.505 124.936 120.400 0.052 0.000 2.350 102 D HA 0.277 4.914 4.640 -0.006 0.000 0.249 102 D C -0.347 175.935 176.300 -0.030 0.000 1.119 102 D CA 0.306 54.329 54.000 0.038 0.000 0.886 102 D CB 0.947 41.830 40.800 0.137 0.000 1.195 102 D HN 0.491 nan 8.370 nan 0.000 0.437 103 K N 0.364 120.720 120.400 -0.073 0.000 2.443 103 K HA 0.600 4.917 4.320 -0.006 0.000 0.251 103 K C 0.012 176.553 176.600 -0.098 0.000 0.972 103 K CA -0.875 55.367 56.287 -0.076 0.000 0.833 103 K CB 2.444 34.904 32.500 -0.067 0.000 1.317 103 K HN 0.059 nan 8.250 nan 0.000 0.441 104 R N -0.090 120.369 120.500 -0.069 0.000 2.342 104 R HA 0.181 4.518 4.340 -0.006 0.000 0.204 104 R C 0.277 176.751 176.300 0.291 0.000 0.882 104 R CA -0.029 56.095 56.100 0.040 0.000 1.041 104 R CB 0.398 30.675 30.300 -0.038 0.000 1.188 104 R HN 0.639 nan 8.270 nan 0.000 0.598 105 H N -1.583 117.533 119.070 0.076 0.000 2.530 105 H HA 0.113 4.666 4.556 -0.005 0.000 0.342 105 H C 0.406 175.718 175.328 -0.026 0.000 1.312 105 H CA -0.913 55.129 56.048 -0.010 0.000 1.376 105 H CB 0.821 30.606 29.762 0.038 0.000 1.692 105 H HN -0.098 nan 8.280 nan 0.000 0.622 106 Y N -0.143 120.339 120.300 0.304 0.000 2.163 106 Y HA -0.136 4.410 4.550 -0.006 0.000 0.288 106 Y C 1.814 177.790 175.900 0.126 0.000 1.136 106 Y CA 0.647 58.809 58.100 0.103 0.000 1.147 106 Y CB -0.409 37.952 38.460 -0.164 0.000 0.987 106 Y HN 0.307 nan 8.280 nan 0.000 0.509 107 S N 0.488 116.427 115.700 0.398 0.000 2.549 107 S HA 0.309 4.776 4.470 -0.006 0.000 0.283 107 S C 1.393 176.100 174.600 0.179 0.000 1.320 107 S CA -0.034 58.361 58.200 0.326 0.000 1.058 107 S CB 0.903 64.336 63.200 0.389 0.000 0.882 107 S HN 0.400 nan 8.310 nan 0.000 0.498 108 A N 4.585 127.439 122.820 0.056 0.000 2.121 108 A HA 0.093 4.410 4.320 -0.006 0.000 0.218 108 A C 1.338 178.767 177.584 -0.259 0.000 1.154 108 A CA 1.041 52.979 52.037 -0.166 0.000 0.679 108 A CB -0.566 18.229 19.000 -0.343 0.000 0.795 108 A HN 0.859 nan 8.150 nan 0.000 0.458 109 F N -0.453 119.488 119.950 -0.015 0.000 2.530 109 F HA 0.163 4.687 4.527 -0.006 0.000 0.292 109 F C 1.555 177.360 175.800 0.008 0.000 1.109 109 F CA 0.630 58.614 58.000 -0.027 0.000 1.450 109 F CB 0.027 39.021 39.000 -0.011 0.000 1.114 109 F HN 0.064 nan 8.300 nan 0.000 0.560 110 S N 0.157 115.991 115.700 0.225 0.000 2.443 110 S HA 0.388 4.855 4.470 -0.006 0.000 0.284 110 S C 1.041 175.668 174.600 0.046 0.000 1.206 110 S CA 0.483 58.793 58.200 0.183 0.000 1.074 110 S CB -0.372 63.017 63.200 0.316 0.000 0.963 110 S HN 0.724 nan 8.310 nan 0.000 0.501 111 G N 3.626 112.440 108.800 0.025 0.000 2.153 111 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.252 111 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.252 111 G C 0.253 175.136 174.900 -0.028 0.000 0.994 111 G CA 0.644 45.722 45.100 -0.036 0.000 0.698 111 G HN 1.228 nan 8.290 nan 0.000 0.521 112 T N -3.003 111.547 114.554 -0.007 0.000 2.919 112 T HA 0.607 4.954 4.350 -0.006 0.000 0.282 112 T C 0.440 175.133 174.700 -0.011 0.000 1.020 112 T CA 0.331 62.417 62.100 -0.023 0.000 0.994 112 T CB 1.971 70.799 68.868 -0.067 0.000 1.180 112 T HN 0.300 nan 8.240 nan 0.000 0.566 113 D N -0.010 120.374 120.400 -0.027 0.000 2.525 113 D HA 0.085 4.721 4.640 -0.006 0.000 0.229 113 D C 1.413 177.653 176.300 -0.101 0.000 1.202 113 D CA -0.484 53.500 54.000 -0.027 0.000 0.828 113 D CB -0.034 40.767 40.800 0.001 0.000 1.008 113 D HN 0.299 nan 8.370 nan 0.000 0.493 114 L N 1.149 122.259 121.223 -0.188 0.000 1.989 114 L HA -0.137 4.199 4.340 -0.006 0.000 0.211 114 L C 1.714 178.408 176.870 -0.293 0.000 1.071 114 L CA 2.040 56.619 54.840 -0.435 0.000 0.749 114 L CB -0.800 40.809 42.059 -0.750 0.000 0.890 114 L HN -0.013 nan 8.230 nan 0.000 0.431 115 D N -0.723 119.702 120.400 0.042 0.000 2.123 115 D HA -0.230 4.406 4.640 -0.006 0.000 0.196 115 D C 2.184 178.525 176.300 0.069 0.000 0.992 115 D CA 1.803 55.925 54.000 0.204 0.000 0.833 115 D CB -0.167 40.798 40.800 0.274 0.000 0.954 115 D HN 0.505 nan 8.370 nan 0.000 0.455 116 I N 0.016 120.594 120.570 0.012 0.000 2.179 116 I HA -0.244 3.923 4.170 -0.006 0.000 0.242 116 I C 2.498 178.590 176.117 -0.042 0.000 1.088 116 I CA 0.879 62.176 61.300 -0.005 0.000 1.357 116 I CB -0.185 37.816 38.000 -0.000 0.000 1.051 116 I HN 0.012 nan 8.210 nan 0.000 0.409 117 R N 0.612 121.044 120.500 -0.112 0.000 2.096 117 R HA -0.079 4.258 4.340 -0.006 0.000 0.235 117 R C 2.249 178.448 176.300 -0.169 0.000 1.127 117 R CA 1.236 57.242 56.100 -0.156 0.000 0.968 117 R CB -0.852 29.300 30.300 -0.246 0.000 0.861 117 R HN 0.404 nan 8.270 nan 0.000 0.440 118 L N 0.284 121.381 121.223 -0.211 0.000 2.046 118 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 118 L C 2.689 179.577 176.870 0.029 0.000 1.077 118 L CA 1.372 56.144 54.840 -0.113 0.000 0.747 118 L CB -0.364 41.628 42.059 -0.111 0.000 0.896 118 L HN 0.123 nan 8.230 nan 0.000 0.432 119 R N -0.075 120.456 120.500 0.051 0.000 2.115 119 R HA -0.132 4.205 4.340 -0.006 0.000 0.230 119 R C 2.117 178.425 176.300 0.014 0.000 1.111 119 R CA 1.002 57.127 56.100 0.042 0.000 0.976 119 R CB -0.211 30.107 30.300 0.029 0.000 0.870 119 R HN 0.453 nan 8.270 nan 0.000 0.445 120 E N 0.477 120.674 120.200 -0.004 0.000 2.118 120 E HA -0.191 4.156 4.350 -0.006 0.000 0.195 120 E C 1.684 178.285 176.600 0.001 0.000 0.992 120 E CA 1.188 57.587 56.400 -0.001 0.000 0.804 120 E CB 0.039 29.736 29.700 -0.006 0.000 0.741 120 E HN 0.227 nan 8.360 nan 0.000 0.458 121 R N -0.167 120.315 120.500 -0.031 0.000 2.317 121 R HA 0.161 4.498 4.340 -0.006 0.000 0.208 121 R C 0.284 176.627 176.300 0.071 0.000 0.914 121 R CA -0.050 56.039 56.100 -0.018 0.000 1.060 121 R CB 0.288 30.428 30.300 -0.267 0.000 1.015 121 R HN -0.065 nan 8.270 nan 0.000 0.498 122 R N -0.159 120.376 120.500 0.059 0.000 3.531 122 R HA -0.135 4.202 4.340 -0.006 0.000 0.280 122 R C -1.078 175.287 176.300 0.109 0.000 1.130 122 R CA 0.327 56.469 56.100 0.070 0.000 0.757 122 R CB -1.931 28.407 30.300 0.062 0.000 1.218 122 R HN -0.015 nan 8.270 nan 0.000 0.454 123 V N 1.048 121.051 119.914 0.148 0.000 2.555 123 V HA 0.115 4.232 4.120 -0.006 0.000 0.286 123 V C 1.524 177.767 176.094 0.248 0.000 1.044 123 V CA 0.848 63.272 62.300 0.206 0.000 1.026 123 V CB 1.671 33.624 31.823 0.217 0.000 0.981 123 V HN 0.532 nan 8.190 nan 0.000 0.480 124 S N 1.924 117.742 115.700 0.197 0.000 2.520 124 S HA 0.146 4.612 4.470 -0.006 0.000 0.219 124 S C 0.617 175.364 174.600 0.245 0.000 1.028 124 S CA -0.205 58.096 58.200 0.168 0.000 0.921 124 S CB 0.462 63.696 63.200 0.057 0.000 0.844 124 S HN 0.641 nan 8.310 nan 0.000 0.495 125 T N 3.136 117.814 114.554 0.207 0.000 2.809 125 T HA 0.638 4.985 4.350 -0.006 0.000 0.284 125 T C -0.520 174.236 174.700 0.094 0.000 0.992 125 T CA -0.608 61.579 62.100 0.145 0.000 0.957 125 T CB 1.770 70.689 68.868 0.085 0.000 0.942 125 T HN 0.361 nan 8.240 nan 0.000 0.439 126 V N 1.732 121.669 119.914 0.038 0.000 2.547 126 V HA 0.739 4.856 4.120 -0.006 0.000 0.299 126 V C -0.451 175.620 176.094 -0.038 0.000 1.040 126 V CA -0.997 61.275 62.300 -0.047 0.000 0.913 126 V CB 1.089 32.818 31.823 -0.157 0.000 0.992 126 V HN 0.833 nan 8.190 nan 0.000 0.449 127 I N 5.053 125.595 120.570 -0.046 0.000 2.355 127 I HA 0.447 4.614 4.170 -0.006 0.000 0.288 127 I C -0.423 175.638 176.117 -0.093 0.000 0.999 127 I CA -0.359 60.904 61.300 -0.062 0.000 1.163 127 I CB 1.533 39.507 38.000 -0.043 0.000 1.316 127 I HN 0.459 nan 8.210 nan 0.000 0.454 128 L N 6.416 127.565 121.223 -0.122 0.000 2.295 128 L HA 0.643 4.980 4.340 -0.006 0.000 0.285 128 L C 0.207 177.002 176.870 -0.126 0.000 1.035 128 L CA -0.371 54.383 54.840 -0.142 0.000 0.806 128 L CB 1.622 43.562 42.059 -0.199 0.000 1.214 128 L HN 0.639 nan 8.230 nan 0.000 0.426 129 T N -0.715 113.769 114.554 -0.116 0.000 2.896 129 T HA 0.914 5.261 4.350 -0.006 0.000 0.297 129 T C -0.081 174.571 174.700 -0.080 0.000 1.108 129 T CA -0.126 61.913 62.100 -0.102 0.000 1.004 129 T CB 2.435 71.222 68.868 -0.134 0.000 1.159 129 T HN 1.071 nan 8.240 nan 0.000 0.499 130 G N -0.083 108.684 108.800 -0.055 0.000 2.342 130 G HA2 0.405 4.362 3.960 -0.006 0.000 0.220 130 G HA3 0.405 4.362 3.960 -0.006 0.000 0.220 130 G C -0.874 174.054 174.900 0.046 0.000 1.243 130 G CA 0.093 45.201 45.100 0.013 0.000 1.083 130 G HN 2.144 nan 8.290 nan 0.000 0.500 131 V N -2.665 117.253 119.914 0.006 0.000 3.007 131 V HA 0.900 5.016 4.120 -0.006 0.000 0.311 131 V C -0.273 175.675 176.094 -0.243 0.000 1.120 131 V CA -1.236 61.025 62.300 -0.066 0.000 0.980 131 V CB 1.695 33.491 31.823 -0.045 0.000 1.033 131 V HN 1.069 nan 8.190 nan 0.000 0.429 132 L N 2.374 123.468 121.223 -0.215 0.000 2.357 132 L HA 0.555 4.892 4.340 -0.006 0.000 0.273 132 L C 1.839 178.725 176.870 0.028 0.000 1.080 132 L CA 0.490 55.287 54.840 -0.072 0.000 0.803 132 L CB 1.448 43.459 42.059 -0.080 0.000 1.174 132 L HN 0.935 nan 8.230 nan 0.000 0.443 133 T N -0.655 113.980 114.554 0.134 0.000 2.699 133 T HA -0.182 4.164 4.350 -0.006 0.000 0.268 133 T C 0.988 175.821 174.700 0.221 0.000 1.036 133 T CA 1.861 64.106 62.100 0.242 0.000 1.147 133 T CB -0.250 68.822 68.868 0.340 0.000 0.862 133 T HN 0.811 nan 8.240 nan 0.000 0.446 134 D N -0.170 120.309 120.400 0.131 0.000 2.339 134 D HA 0.148 4.785 4.640 -0.006 0.000 0.217 134 D C 1.389 177.701 176.300 0.021 0.000 1.050 134 D CA 0.092 54.150 54.000 0.098 0.000 0.856 134 D CB 0.085 40.936 40.800 0.085 0.000 0.922 134 D HN 0.418 nan 8.370 nan 0.000 0.518 135 I N -0.267 120.267 120.570 -0.060 0.000 4.701 135 I HA -0.025 4.142 4.170 -0.006 0.000 0.247 135 I C 1.973 177.935 176.117 -0.260 0.000 0.922 135 I CA -0.220 60.895 61.300 -0.309 0.000 2.200 135 I CB -0.345 37.386 38.000 -0.448 0.000 1.517 135 I HN -0.216 nan 8.210 nan 0.000 0.478 136 S N 0.903 116.499 115.700 -0.173 0.000 2.382 136 S HA -0.116 4.351 4.470 -0.006 0.000 0.228 136 S C 1.931 176.566 174.600 0.059 0.000 1.027 136 S CA 1.235 59.421 58.200 -0.024 0.000 0.991 136 S CB -0.144 63.011 63.200 -0.075 0.000 0.823 136 S HN 0.227 nan 8.310 nan 0.000 0.469 137 V N 1.603 121.552 119.914 0.058 0.000 2.379 137 V HA -0.093 4.024 4.120 -0.006 0.000 0.245 137 V C 2.216 178.445 176.094 0.224 0.000 1.044 137 V CA 1.365 63.725 62.300 0.101 0.000 1.036 137 V CB -0.648 31.244 31.823 0.116 0.000 0.664 137 V HN 0.367 nan 8.190 nan 0.000 0.453 138 L N -0.118 121.323 121.223 0.363 0.000 2.017 138 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 138 L C 2.436 179.564 176.870 0.430 0.000 1.073 138 L CA 2.095 57.238 54.840 0.505 0.000 0.745 138 L CB -0.963 41.319 42.059 0.372 0.000 0.894 138 L HN 0.412 nan 8.230 nan 0.000 0.432 139 H N -1.652 117.531 119.070 0.188 0.000 2.357 139 H HA -0.121 4.431 4.556 -0.006 0.000 0.301 139 H C 1.911 177.366 175.328 0.212 0.000 1.082 139 H CA 1.488 57.652 56.048 0.194 0.000 1.342 139 H CB 0.020 29.919 29.762 0.229 0.000 1.389 139 H HN 0.399 nan 8.280 nan 0.000 0.511 140 T N 0.683 115.434 114.554 0.328 0.000 2.746 140 T HA -0.138 4.209 4.350 -0.006 0.000 0.267 140 T C 2.327 177.187 174.700 0.266 0.000 1.039 140 T CA 1.019 63.300 62.100 0.302 0.000 1.142 140 T CB -0.339 68.617 68.868 0.146 0.000 0.866 140 T HN 0.426 nan 8.240 nan 0.000 0.444 141 A N 0.973 123.890 122.820 0.162 0.000 1.902 141 A HA 0.008 4.324 4.320 -0.006 0.000 0.217 141 A C 2.284 179.972 177.584 0.173 0.000 1.181 141 A CA 1.143 53.233 52.037 0.088 0.000 0.623 141 A CB -0.728 18.224 19.000 -0.080 0.000 0.818 141 A HN 0.518 nan 8.150 nan 0.000 0.443 142 I N -0.326 120.371 120.570 0.213 0.000 2.252 142 I HA -0.214 3.952 4.170 -0.006 0.000 0.245 142 I C 1.911 178.109 176.117 0.135 0.000 1.102 142 I CA 1.382 62.795 61.300 0.189 0.000 1.385 142 I CB -0.395 37.695 38.000 0.149 0.000 1.064 142 I HN 0.218 nan 8.210 nan 0.000 0.414 143 D N 1.064 121.508 120.400 0.074 0.000 2.097 143 D HA -0.159 4.478 4.640 -0.006 0.000 0.195 143 D C 2.269 178.376 176.300 -0.322 0.000 0.989 143 D CA 1.604 55.543 54.000 -0.102 0.000 0.827 143 D CB -0.202 40.561 40.800 -0.062 0.000 0.966 143 D HN 0.325 nan 8.370 nan 0.000 0.456 144 A N -0.001 122.667 122.820 -0.254 0.000 1.908 144 A HA -0.243 4.074 4.320 -0.006 0.000 0.218 144 A C 2.227 179.842 177.584 0.051 0.000 1.181 144 A CA 1.540 53.486 52.037 -0.152 0.000 0.627 144 A CB -1.147 17.901 19.000 0.079 0.000 0.818 144 A HN 0.388 nan 8.150 nan 0.000 0.445 145 Y N 1.322 121.610 120.300 -0.019 0.000 2.145 145 Y HA -0.235 4.311 4.550 -0.005 0.000 0.286 145 Y C 2.169 178.043 175.900 -0.043 0.000 1.145 145 Y CA 2.243 60.338 58.100 -0.009 0.000 1.148 145 Y CB -0.246 38.221 38.460 0.011 0.000 0.981 145 Y HN 0.323 nan 8.280 nan 0.000 0.507 146 N N 0.382 119.085 118.700 0.005 0.000 2.309 146 N HA -0.112 4.625 4.740 -0.006 0.000 0.182 146 N C 1.385 176.784 175.510 -0.186 0.000 1.018 146 N CA 1.294 54.288 53.050 -0.094 0.000 0.876 146 N CB -0.296 38.196 38.487 0.007 0.000 0.972 146 N HN 0.427 nan 8.380 nan 0.000 0.434 147 L N -0.354 120.752 121.223 -0.196 0.000 2.612 147 L HA 0.185 4.521 4.340 -0.006 0.000 0.230 147 L C 1.068 177.730 176.870 -0.346 0.000 1.140 147 L CA 0.026 54.731 54.840 -0.224 0.000 0.896 147 L CB -0.251 41.696 42.059 -0.186 0.000 1.065 147 L HN 0.153 nan 8.230 nan 0.000 0.447 148 G N -1.049 107.555 108.800 -0.328 0.000 2.143 148 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.248 148 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.248 148 G C -0.019 174.675 174.900 -0.344 0.000 0.991 148 G CA -0.289 44.593 45.100 -0.363 0.000 0.689 148 G HN 0.302 nan 8.290 nan 0.000 0.522 149 Y N 1.279 121.494 120.300 -0.141 0.000 2.309 149 Y HA 0.370 4.917 4.550 -0.006 0.000 0.327 149 Y C 1.009 176.881 175.900 -0.046 0.000 1.172 149 Y CA -0.507 57.551 58.100 -0.071 0.000 1.280 149 Y CB 0.660 39.100 38.460 -0.034 0.000 1.234 149 Y HN 0.099 nan 8.280 nan 0.000 0.512 150 D N 3.488 123.969 120.400 0.136 0.000 2.382 150 D HA 0.246 4.883 4.640 -0.006 0.000 0.245 150 D C -0.422 175.939 176.300 0.101 0.000 1.120 150 D CA 0.446 54.501 54.000 0.091 0.000 0.890 150 D CB 1.127 41.963 40.800 0.061 0.000 1.201 150 D HN 0.362 nan 8.370 nan 0.000 0.433 151 I N 1.437 122.045 120.570 0.064 0.000 2.465 151 I HA 0.218 4.384 4.170 -0.006 0.000 0.291 151 I C 0.195 176.300 176.117 -0.020 0.000 1.014 151 I CA -0.635 60.677 61.300 0.020 0.000 1.093 151 I CB 1.814 39.821 38.000 0.011 0.000 1.267 151 I HN 0.049 nan 8.210 nan 0.000 0.431 152 E N 6.154 126.326 120.200 -0.047 0.000 2.187 152 E HA 0.539 4.885 4.350 -0.006 0.000 0.268 152 E C -1.153 175.382 176.600 -0.108 0.000 0.896 152 E CA -0.787 55.575 56.400 -0.063 0.000 0.766 152 E CB 2.679 32.353 29.700 -0.043 0.000 1.142 152 E HN 0.314 nan 8.360 nan 0.000 0.408 153 I N 3.032 123.534 120.570 -0.113 0.000 2.362 153 I HA 0.172 4.338 4.170 -0.006 0.000 0.289 153 I C -0.061 176.015 176.117 -0.068 0.000 0.994 153 I CA -0.832 60.386 61.300 -0.136 0.000 1.158 153 I CB 1.466 39.375 38.000 -0.152 0.000 1.315 153 I HN 0.307 nan 8.210 nan 0.000 0.451 154 V N 7.552 127.428 119.914 -0.063 0.000 2.326 154 V HA 0.061 4.178 4.120 -0.006 0.000 0.249 154 V C 1.663 177.757 176.094 -0.001 0.000 1.114 154 V CA -0.264 62.013 62.300 -0.038 0.000 1.028 154 V CB 0.187 31.977 31.823 -0.054 0.000 1.170 154 V HN 0.787 nan 8.190 nan 0.000 0.494 155 K N 6.370 126.781 120.400 0.019 0.000 2.044 155 K HA -0.127 4.190 4.320 -0.006 0.000 0.210 155 K C -0.509 176.146 176.600 0.092 0.000 1.049 155 K CA 1.781 58.110 56.287 0.069 0.000 0.927 155 K CB -0.432 32.099 32.500 0.052 0.000 0.713 155 K HN 0.574 nan 8.250 nan 0.000 0.443 156 P HA 0.018 nan 4.420 nan 0.000 0.245 156 P C -0.273 177.031 177.300 0.007 0.000 1.212 156 P CA 0.826 63.947 63.100 0.034 0.000 0.774 156 P CB 0.403 32.113 31.700 0.017 0.000 0.999 157 A N -0.219 122.599 122.820 -0.004 0.000 2.594 157 A HA 0.423 4.739 4.320 -0.006 0.000 0.287 157 A C 0.488 178.053 177.584 -0.032 0.000 1.227 157 A CA -0.206 51.797 52.037 -0.056 0.000 0.952 157 A CB 0.047 18.989 19.000 -0.096 0.000 1.161 157 A HN 0.089 nan 8.150 nan 0.000 0.524 158 V N -3.812 116.136 119.914 0.057 0.000 2.823 158 V HA 1.004 5.120 4.120 -0.006 0.000 0.312 158 V C -0.355 175.834 176.094 0.158 0.000 1.072 158 V CA -0.518 61.854 62.300 0.120 0.000 0.937 158 V CB 1.181 33.110 31.823 0.178 0.000 1.013 158 V HN 1.018 nan 8.190 nan 0.000 0.430 159 A N 2.008 124.900 122.820 0.120 0.000 2.604 159 A HA 0.935 5.252 4.320 -0.006 0.000 0.295 159 A C -0.665 176.940 177.584 0.036 0.000 1.067 159 A CA -0.027 52.001 52.037 -0.015 0.000 0.683 159 A CB 1.813 20.781 19.000 -0.053 0.000 1.281 159 A HN 1.724 nan 8.150 nan 0.000 0.407 160 S N -0.380 115.304 115.700 -0.027 0.000 2.627 160 S HA 0.618 5.085 4.470 -0.006 0.000 0.283 160 S C 0.753 175.299 174.600 -0.090 0.000 1.127 160 S CA -0.489 57.716 58.200 0.008 0.000 0.863 160 S CB 0.917 64.195 63.200 0.131 0.000 1.121 160 S HN 0.650 nan 8.310 nan 0.000 0.479 161 I N 0.355 120.835 120.570 -0.149 0.000 2.315 161 I HA -0.008 4.158 4.170 -0.006 0.000 0.248 161 I C 0.100 175.893 176.117 -0.540 0.000 1.117 161 I CA 0.802 61.862 61.300 -0.400 0.000 1.404 161 I CB 0.015 37.691 38.000 -0.540 0.000 1.071 161 I HN 0.453 nan 8.210 nan 0.000 0.419 162 W N 2.204 123.515 121.300 0.018 0.000 2.349 162 W HA 0.281 4.938 4.660 -0.005 0.000 0.309 162 W C -1.490 175.059 176.519 0.050 0.000 1.083 162 W CA -1.927 55.433 57.345 0.024 0.000 1.224 162 W CB 0.468 29.939 29.460 0.017 0.000 1.256 162 W HN -0.216 nan 8.180 nan 0.000 0.461 163 P HA -0.206 nan 4.420 nan 0.000 0.217 163 P C 1.399 178.839 177.300 0.233 0.000 1.150 163 P CA 2.666 65.896 63.100 0.217 0.000 0.832 163 P CB 0.088 31.887 31.700 0.165 0.000 0.787 164 E N 0.609 120.937 120.200 0.214 0.000 2.150 164 E HA -0.201 4.145 4.350 -0.006 0.000 0.193 164 E C 1.852 178.546 176.600 0.157 0.000 0.985 164 E CA 1.403 57.889 56.400 0.144 0.000 0.814 164 E CB -1.491 28.253 29.700 0.073 0.000 0.752 164 E HN 0.290 nan 8.360 nan 0.000 0.466 165 N N -0.396 118.419 118.700 0.192 0.000 2.207 165 N HA -0.044 4.693 4.740 -0.006 0.000 0.182 165 N C 1.744 177.375 175.510 0.202 0.000 1.020 165 N CA 1.404 54.558 53.050 0.173 0.000 0.858 165 N CB -0.599 37.994 38.487 0.176 0.000 0.991 165 N HN 0.711 nan 8.380 nan 0.000 0.427 166 H N 1.049 120.189 119.070 0.117 0.000 2.352 166 H HA -0.008 4.544 4.556 -0.006 0.000 0.299 166 H C 1.688 177.044 175.328 0.047 0.000 1.097 166 H CA 1.728 57.825 56.048 0.080 0.000 1.311 166 H CB 0.140 29.947 29.762 0.075 0.000 1.377 166 H HN 0.076 nan 8.280 nan 0.000 0.504 167 Q N -0.447 119.383 119.800 0.050 0.000 2.079 167 Q HA -0.137 4.200 4.340 -0.006 0.000 0.200 167 Q C 2.344 178.301 176.000 -0.072 0.000 0.974 167 Q CA 1.367 57.149 55.803 -0.036 0.000 0.840 167 Q CB -0.714 28.058 28.738 0.057 0.000 0.898 167 Q HN 0.557 nan 8.270 nan 0.000 0.430 168 F N 1.360 121.242 119.950 -0.115 0.000 2.069 168 F HA -0.228 4.296 4.527 -0.004 0.000 0.298 168 F C 2.143 177.792 175.800 -0.253 0.000 1.113 168 F CA 1.729 59.645 58.000 -0.140 0.000 1.214 168 F CB -0.355 38.577 39.000 -0.113 0.000 0.978 168 F HN 0.047 nan 8.300 nan 0.000 0.474 169 A N 0.920 123.595 122.820 -0.241 0.000 1.902 169 A HA -0.144 4.173 4.320 -0.006 0.000 0.217 169 A C 2.316 179.146 177.584 -1.257 0.000 1.181 169 A CA 1.888 53.501 52.037 -0.706 0.000 0.623 169 A CB -1.283 17.459 19.000 -0.429 0.000 0.818 169 A HN 0.536 nan 8.150 nan 0.000 0.443 170 L N -0.737 120.057 121.223 -0.715 0.000 2.042 170 L HA -0.157 4.180 4.340 -0.006 0.000 0.210 170 L C 2.841 179.509 176.870 -0.336 0.000 1.076 170 L CA 1.176 55.772 54.840 -0.407 0.000 0.749 170 L CB -0.841 41.056 42.059 -0.270 0.000 0.893 170 L HN 0.507 nan 8.230 nan 0.000 0.432 171 G N -1.457 107.114 108.800 -0.381 0.000 2.418 171 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.217 171 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.217 171 G C 1.340 176.011 174.900 -0.381 0.000 1.158 171 G CA 0.978 45.885 45.100 -0.321 0.000 0.771 171 G HN 0.401 nan 8.290 nan 0.000 0.545 172 H N -0.123 118.515 119.070 -0.719 0.000 2.321 172 H HA -0.029 4.524 4.556 -0.005 0.000 0.300 172 H C 2.283 177.431 175.328 -0.300 0.000 1.087 172 H CA 1.614 57.285 56.048 -0.630 0.000 1.319 172 H CB -0.173 29.066 29.762 -0.872 0.000 1.379 172 H HN 0.286 nan 8.280 nan 0.000 0.501 173 F N 0.966 120.827 119.950 -0.147 0.000 2.095 173 F HA -0.135 4.389 4.527 -0.005 0.000 0.298 173 F C 2.638 178.338 175.800 -0.167 0.000 1.104 173 F CA 1.666 59.590 58.000 -0.127 0.000 1.232 173 F CB -0.916 38.040 39.000 -0.073 0.000 0.987 173 F HN 0.187 nan 8.300 nan 0.000 0.475 174 K N -0.026 120.382 120.400 0.014 0.000 2.007 174 K HA -0.107 4.210 4.320 -0.006 0.000 0.206 174 K C 1.799 178.338 176.600 -0.101 0.000 1.047 174 K CA 1.480 57.741 56.287 -0.043 0.000 0.937 174 K CB -0.042 32.424 32.500 -0.057 0.000 0.718 174 K HN 0.099 nan 8.250 nan 0.000 0.438 175 N N -0.638 117.964 118.700 -0.164 0.000 2.395 175 N HA -0.030 4.707 4.740 -0.006 0.000 0.175 175 N C 1.173 176.547 175.510 -0.227 0.000 1.029 175 N CA 1.155 54.103 53.050 -0.170 0.000 0.897 175 N CB 0.365 38.753 38.487 -0.165 0.000 0.991 175 N HN 0.192 nan 8.380 nan 0.000 0.441 176 T N 0.465 114.794 114.554 -0.374 0.000 3.038 176 T HA 0.290 4.636 4.350 -0.006 0.000 0.244 176 T C 1.849 176.235 174.700 -0.523 0.000 1.016 176 T CA 0.084 61.888 62.100 -0.494 0.000 1.098 176 T CB 0.493 68.845 68.868 -0.860 0.000 0.954 176 T HN 0.021 nan 8.240 nan 0.000 0.469 177 L N 0.525 121.483 121.223 -0.441 0.000 2.554 177 L HA 0.352 4.689 4.340 -0.006 0.000 0.225 177 L C 1.783 178.630 176.870 -0.039 0.000 1.104 177 L CA 0.243 54.864 54.840 -0.365 0.000 0.866 177 L CB -0.322 41.653 42.059 -0.142 0.000 1.047 177 L HN 0.455 nan 8.230 nan 0.000 0.468 178 G N 1.238 110.008 108.800 -0.051 0.000 2.198 178 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.260 178 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.260 178 G C 0.404 175.319 174.900 0.026 0.000 1.025 178 G CA 0.229 45.335 45.100 0.009 0.000 0.769 178 G HN 0.511 nan 8.290 nan 0.000 0.507 179 A N -0.439 122.394 122.820 0.022 0.000 2.407 179 A HA 0.625 4.941 4.320 -0.006 0.000 0.248 179 A C 0.695 178.271 177.584 -0.014 0.000 1.082 179 A CA 0.491 52.535 52.037 0.012 0.000 0.785 179 A CB 0.476 19.478 19.000 0.004 0.000 1.020 179 A HN 0.621 nan 8.150 nan 0.000 0.489 180 K N 2.254 122.635 120.400 -0.031 0.000 2.258 180 K HA 0.444 4.761 4.320 -0.006 0.000 0.284 180 K C -1.068 175.489 176.600 -0.071 0.000 1.051 180 K CA -0.203 56.046 56.287 -0.063 0.000 0.923 180 K CB 0.237 32.702 32.500 -0.057 0.000 1.046 180 K HN 0.654 nan 8.250 nan 0.000 0.474 181 L N 5.921 127.088 121.223 -0.092 0.000 2.281 181 L HA 0.280 4.617 4.340 -0.006 0.000 0.285 181 L C -0.008 176.799 176.870 -0.104 0.000 1.074 181 L CA -0.815 53.978 54.840 -0.077 0.000 0.817 181 L CB 0.933 42.953 42.059 -0.065 0.000 1.168 181 L HN 0.433 nan 8.230 nan 0.000 0.434 182 V N -0.687 119.185 119.914 -0.070 0.000 2.960 182 V HA 0.652 4.768 4.120 -0.006 0.000 0.315 182 V C -0.535 175.538 176.094 -0.036 0.000 1.087 182 V CA -0.972 61.292 62.300 -0.060 0.000 0.982 182 V CB 2.025 33.819 31.823 -0.049 0.000 1.039 182 V HN 0.726 nan 8.190 nan 0.000 0.437 183 D N 1.138 121.524 120.400 -0.023 0.000 2.511 183 D HA 0.194 4.830 4.640 -0.006 0.000 0.276 183 D C 1.042 177.333 176.300 -0.015 0.000 1.220 183 D CA 0.030 54.025 54.000 -0.010 0.000 1.077 183 D CB 0.299 41.102 40.800 0.005 0.000 1.126 183 D HN 0.733 nan 8.370 nan 0.000 0.583 184 E N -0.308 119.884 120.200 -0.012 0.000 2.409 184 E HA -0.170 4.177 4.350 -0.006 0.000 0.198 184 E C 0.049 176.638 176.600 -0.020 0.000 1.024 184 E CA 0.582 56.969 56.400 -0.022 0.000 0.861 184 E CB -0.512 29.177 29.700 -0.020 0.000 0.788 184 E HN 0.381 nan 8.360 nan 0.000 0.521 185 N N 0.980 119.675 118.700 -0.009 0.000 2.270 185 N HA 0.139 4.876 4.740 -0.006 0.000 0.198 185 N C 0.531 176.037 175.510 -0.007 0.000 1.117 185 N CA 0.068 53.115 53.050 -0.005 0.000 0.845 185 N CB 0.541 39.031 38.487 0.005 0.000 0.980 185 N HN 0.141 nan 8.380 nan 0.000 0.486 186 L N -0.109 121.106 121.223 -0.014 0.000 4.040 186 L HA -0.238 4.099 4.340 -0.006 0.000 0.410 186 L C -0.681 176.187 176.870 -0.004 0.000 1.187 186 L CA 0.427 55.258 54.840 -0.015 0.000 0.956 186 L CB -1.613 40.436 42.059 -0.018 0.000 2.022 186 L HN 0.195 nan 8.230 nan 0.000 0.897 187 N N 1.108 119.811 118.700 0.005 0.000 2.456 187 N HA 0.238 4.974 4.740 -0.006 0.000 0.288 187 N C 0.134 175.647 175.510 0.005 0.000 1.059 187 N CA -0.337 52.728 53.050 0.026 0.000 0.946 187 N CB 1.428 39.944 38.487 0.048 0.000 1.150 187 N HN 0.220 nan 8.380 nan 0.000 0.479 188 E N 1.577 121.777 120.200 -0.001 0.000 2.437 188 E HA 0.037 4.383 4.350 -0.006 0.000 0.263 188 E C -0.664 175.814 176.600 -0.203 0.000 1.030 188 E CA -0.017 56.295 56.400 -0.146 0.000 0.934 188 E CB 0.581 30.146 29.700 -0.226 0.000 0.943 188 E HN 0.366 nan 8.360 nan 0.000 0.444 189 L N 4.720 125.743 121.223 -0.334 0.000 2.295 189 L HA 0.422 4.758 4.340 -0.006 0.000 0.285 189 L C -0.655 175.952 176.870 -0.438 0.000 1.035 189 L CA -0.531 54.178 54.840 -0.220 0.000 0.806 189 L CB 0.662 42.660 42.059 -0.102 0.000 1.214 189 L HN 0.526 nan 8.230 nan 0.000 0.426 190 F N 0.000 119.955 119.950 0.007 0.000 2.286 190 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 190 F CA 0.000 58.003 58.000 0.005 0.000 1.383 190 F CB 0.000 39.002 39.000 0.004 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574