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 2v7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE QAQLQQSGAE LMKPGASVKI ScKATGYTFS NYWIDWIKQR PGHGLEWIGE DATA SEQUENCE ILPGSGSTNY NEKFRGKATF TADTSSNTAY MQLSSLTSED SAVYYcTRRG DATA SEQUENCE YWXXAYDFDY WGQGTTLTVS SAKTTPPSVY PLAPGSAXXX XSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 2 A N 3.286 126.090 122.820 -0.027 0.000 2.488 2 A HA 0.571 4.891 4.320 0.001 0.000 0.249 2 A C -0.289 177.296 177.584 0.002 0.000 1.083 2 A CA 0.662 52.651 52.037 -0.081 0.000 0.768 2 A CB 0.269 19.075 19.000 -0.324 0.000 1.017 2 A HN 0.738 nan 8.150 nan 0.000 0.496 3 Q N 0.824 120.663 119.800 0.066 0.000 2.737 3 Q HA 0.747 5.087 4.340 0.001 0.000 0.307 3 Q C -1.643 174.417 176.000 0.100 0.000 0.905 3 Q CA -0.906 54.972 55.803 0.126 0.000 0.753 3 Q CB 1.327 30.134 28.738 0.114 0.000 1.463 3 Q HN 0.503 nan 8.270 nan 0.000 0.455 4 L N 0.811 122.087 121.223 0.089 0.000 2.404 4 L HA 0.486 4.826 4.340 0.001 0.000 0.272 4 L C -0.876 176.007 176.870 0.023 0.000 0.980 4 L CA -0.674 54.195 54.840 0.048 0.000 0.836 4 L CB 1.997 44.065 42.059 0.015 0.000 1.238 4 L HN 0.574 nan 8.230 nan 0.000 0.408 5 Q N 3.289 123.093 119.800 0.006 0.000 2.296 5 Q HA 0.208 4.548 4.340 0.001 0.000 0.263 5 Q C -0.631 175.358 176.000 -0.018 0.000 1.026 5 Q CA 0.217 56.016 55.803 -0.006 0.000 0.912 5 Q CB 1.269 29.997 28.738 -0.017 0.000 1.198 5 Q HN 0.588 nan 8.270 nan 0.000 0.407 6 Q N 1.389 121.180 119.800 -0.015 0.000 2.699 6 Q HA 0.474 4.815 4.340 0.001 0.000 0.240 6 Q C -1.302 174.695 176.000 -0.005 0.000 1.033 6 Q CA -0.492 55.302 55.803 -0.014 0.000 0.938 6 Q CB 1.767 30.484 28.738 -0.034 0.000 1.312 6 Q HN 0.671 nan 8.270 nan 0.000 0.507 7 S N -0.950 114.757 115.700 0.012 0.000 3.913 7 S HA -0.040 4.431 4.470 0.001 0.000 0.702 7 S C -0.289 174.326 174.600 0.025 0.000 0.544 7 S CA 0.063 58.271 58.200 0.012 0.000 1.324 7 S CB -1.480 61.715 63.200 -0.009 0.000 0.702 7 S HN 0.927 nan 8.310 nan 0.000 0.907 8 G N 2.293 111.123 108.800 0.051 0.000 2.504 8 G HA2 0.716 4.676 3.960 0.001 0.000 0.257 8 G HA3 0.716 4.676 3.960 0.001 0.000 0.257 8 G C 0.594 175.513 174.900 0.032 0.000 1.451 8 G CA -0.096 45.033 45.100 0.048 0.000 1.059 8 G HN 1.740 nan 8.290 nan 0.000 0.550 9 A N -1.250 121.588 122.820 0.030 0.000 2.440 9 A HA 0.475 4.796 4.320 0.001 0.000 0.251 9 A C 0.669 178.268 177.584 0.024 0.000 1.089 9 A CA 0.091 52.140 52.037 0.019 0.000 0.779 9 A CB 0.428 19.439 19.000 0.018 0.000 1.022 9 A HN 0.570 nan 8.150 nan 0.000 0.492 10 E N -0.035 120.171 120.200 0.010 0.000 2.476 10 E HA 0.240 4.591 4.350 0.001 0.000 0.199 10 E C -0.556 176.052 176.600 0.014 0.000 1.021 10 E CA 0.198 56.606 56.400 0.013 0.000 0.907 10 E CB 0.519 30.207 29.700 -0.020 0.000 0.974 10 E HN 0.464 nan 8.360 nan 0.000 0.489 11 L N 0.651 121.885 121.223 0.018 0.000 2.476 11 L HA 0.494 4.835 4.340 0.001 0.000 0.269 11 L C -1.782 175.124 176.870 0.061 0.000 0.965 11 L CA -0.283 54.582 54.840 0.042 0.000 0.845 11 L CB 1.307 43.382 42.059 0.027 0.000 1.259 11 L HN -0.175 nan 8.230 nan 0.000 0.403 12 M N 4.345 123.990 119.600 0.076 0.000 2.421 12 M HA 0.411 4.892 4.480 0.001 0.000 0.287 12 M C -0.904 175.444 176.300 0.080 0.000 1.183 12 M CA -0.746 54.593 55.300 0.066 0.000 0.916 12 M CB 2.701 35.326 32.600 0.041 0.000 1.701 12 M HN 0.574 nan 8.290 nan 0.000 0.470 13 K N 2.200 122.643 120.400 0.072 0.000 2.485 13 K HA 0.259 4.579 4.320 0.001 0.000 0.277 13 K C -2.500 174.133 176.600 0.055 0.000 0.990 13 K CA -1.192 55.136 56.287 0.068 0.000 0.994 13 K CB -0.406 32.125 32.500 0.050 0.000 0.906 13 K HN 0.281 nan 8.250 nan 0.000 0.488 14 P HA -0.079 nan 4.420 nan 0.000 0.265 14 P C 0.622 177.941 177.300 0.030 0.000 1.193 14 P CA 0.808 63.937 63.100 0.047 0.000 0.765 14 P CB 0.630 32.358 31.700 0.047 0.000 0.823 15 G N 0.985 109.799 108.800 0.023 0.000 2.176 15 G HA2 -0.069 3.891 3.960 0.001 0.000 0.232 15 G HA3 -0.069 3.891 3.960 0.001 0.000 0.232 15 G C 0.277 175.180 174.900 0.006 0.000 0.986 15 G CA 0.213 45.320 45.100 0.012 0.000 0.643 15 G HN 0.884 nan 8.290 nan 0.000 0.522 16 A N -0.902 121.924 122.820 0.009 0.000 3.521 16 A HA 1.130 5.450 4.320 0.001 0.000 0.181 16 A C 0.561 178.141 177.584 -0.006 0.000 1.386 16 A CA 0.722 52.760 52.037 0.002 0.000 0.873 16 A CB 0.496 19.501 19.000 0.009 0.000 1.634 16 A HN 2.122 nan 8.150 nan 0.000 0.551 17 S N -2.497 113.196 115.700 -0.012 0.000 2.671 17 S HA 0.838 5.309 4.470 0.001 0.000 0.277 17 S C -0.331 174.254 174.600 -0.025 0.000 1.165 17 S CA -0.055 58.128 58.200 -0.027 0.000 0.822 17 S CB 0.709 63.883 63.200 -0.043 0.000 1.150 17 S HN 2.242 nan 8.310 nan 0.000 0.479 18 V N -2.395 117.493 119.914 -0.043 0.000 3.080 18 V HA 0.914 5.035 4.120 0.001 0.000 0.311 18 V C -1.261 174.801 176.094 -0.053 0.000 1.389 18 V CA -0.932 61.347 62.300 -0.035 0.000 1.049 18 V CB 1.540 33.347 31.823 -0.026 0.000 1.078 18 V HN 0.871 nan 8.190 nan 0.000 0.468 19 K N 1.006 121.390 120.400 -0.027 0.000 2.984 19 K HA 0.536 4.857 4.320 0.001 0.000 0.211 19 K C -1.098 175.524 176.600 0.036 0.000 1.174 19 K CA -0.418 55.866 56.287 -0.005 0.000 0.978 19 K CB 0.983 33.512 32.500 0.047 0.000 1.212 19 K HN 0.714 nan 8.250 nan 0.000 0.589 20 I N 1.286 121.834 120.570 -0.037 0.000 2.775 20 I HA -0.083 4.088 4.170 0.001 0.000 0.290 20 I C 0.623 176.794 176.117 0.090 0.000 1.203 20 I CA 0.725 62.044 61.300 0.031 0.000 1.433 20 I CB 0.911 38.937 38.000 0.043 0.000 1.354 20 I HN 0.332 nan 8.210 nan 0.000 0.579 21 S N 5.355 121.115 115.700 0.099 0.000 2.475 21 S HA 0.413 4.883 4.470 0.001 0.000 0.298 21 S C -0.804 173.833 174.600 0.062 0.000 1.119 21 S CA -0.565 57.632 58.200 -0.005 0.000 1.085 21 S CB 1.174 64.331 63.200 -0.072 0.000 1.028 21 S HN 0.740 nan 8.310 nan 0.000 0.489 22 c N 6.772 125.390 118.600 0.031 0.000 2.455 22 c HA 0.502 5.073 4.570 0.001 0.000 0.321 22 c C -0.422 173.658 174.090 -0.016 0.000 1.102 22 c CA -0.923 55.417 56.329 0.018 0.000 1.413 22 c CB -0.483 41.998 42.510 -0.049 0.000 1.952 22 c HN 0.822 nan 8.230 nan 0.000 0.428 23 K N 3.668 124.043 120.400 -0.042 0.000 2.258 23 K HA 0.604 4.924 4.320 0.001 0.000 0.284 23 K C -0.204 176.429 176.600 0.055 0.000 1.051 23 K CA 0.113 56.376 56.287 -0.040 0.000 0.923 23 K CB 1.405 33.859 32.500 -0.075 0.000 1.046 23 K HN 0.824 nan 8.250 nan 0.000 0.474 24 A N 3.002 125.936 122.820 0.190 0.000 2.409 24 A HA 0.338 4.658 4.320 0.001 0.000 0.300 24 A C -0.460 177.146 177.584 0.036 0.000 1.273 24 A CA -0.671 51.476 52.037 0.183 0.000 0.774 24 A CB 0.605 19.766 19.000 0.268 0.000 1.144 24 A HN 0.653 nan 8.150 nan 0.000 0.472 25 T N -0.943 113.585 114.554 -0.043 0.000 2.848 25 T HA 0.731 5.082 4.350 0.001 0.000 0.285 25 T C 0.404 175.060 174.700 -0.073 0.000 0.995 25 T CA -0.019 62.014 62.100 -0.112 0.000 0.970 25 T CB 1.573 70.390 68.868 -0.085 0.000 0.976 25 T HN 1.999 nan 8.240 nan 0.000 0.441 26 G N 1.314 110.056 108.800 -0.096 0.000 2.731 26 G HA2 0.270 4.231 3.960 0.001 0.000 0.219 26 G HA3 0.270 4.231 3.960 0.001 0.000 0.219 26 G C -0.457 174.501 174.900 0.096 0.000 0.989 26 G CA 0.138 45.240 45.100 0.003 0.000 0.871 26 G HN 1.651 nan 8.290 nan 0.000 0.591 27 Y N -2.520 117.762 120.300 -0.030 0.000 2.960 27 Y HA 0.632 5.183 4.550 0.001 0.000 0.361 27 Y C -0.504 175.456 175.900 0.099 0.000 1.318 27 Y CA -0.795 57.310 58.100 0.008 0.000 1.103 27 Y CB 0.172 38.574 38.460 -0.098 0.000 1.650 27 Y HN 0.085 nan 8.280 nan 0.000 0.436 28 T N 3.303 118.051 114.554 0.324 0.000 2.776 28 T HA 0.131 4.481 4.350 0.001 0.000 0.292 28 T C 0.555 175.359 174.700 0.174 0.000 0.921 28 T CA -0.006 62.206 62.100 0.187 0.000 1.038 28 T CB -0.299 68.694 68.868 0.208 0.000 0.910 28 T HN 0.578 nan 8.240 nan 0.000 0.536 29 F N 3.171 122.981 119.950 -0.233 0.000 2.111 29 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 29 F C 2.542 178.372 175.800 0.050 0.000 1.088 29 F CA 1.958 59.845 58.000 -0.189 0.000 1.243 29 F CB -0.073 38.815 39.000 -0.187 0.000 0.996 29 F HN 0.523 nan 8.300 nan 0.000 0.483 30 S N -0.675 115.133 115.700 0.179 0.000 2.562 30 S HA -0.055 4.416 4.470 0.001 0.000 0.221 30 S C 1.767 176.384 174.600 0.028 0.000 0.975 30 S CA 0.565 58.813 58.200 0.079 0.000 0.918 30 S CB -0.470 62.782 63.200 0.087 0.000 0.772 30 S HN 0.374 nan 8.310 nan 0.000 0.531 31 N N 0.387 119.140 118.700 0.088 0.000 2.109 31 N HA 0.065 4.805 4.740 0.001 0.000 0.188 31 N C -0.334 175.121 175.510 -0.092 0.000 1.034 31 N CA 1.036 54.055 53.050 -0.052 0.000 0.846 31 N CB -0.130 38.245 38.487 -0.188 0.000 1.010 31 N HN 0.430 nan 8.380 nan 0.000 0.425 32 Y N -1.301 119.055 120.300 0.095 0.000 2.453 32 Y HA 0.339 4.891 4.550 0.002 0.000 0.326 32 Y C 0.226 176.120 175.900 -0.010 0.000 1.186 32 Y CA -1.380 56.760 58.100 0.067 0.000 1.200 32 Y CB 0.176 38.595 38.460 -0.068 0.000 1.247 32 Y HN -0.065 nan 8.280 nan 0.000 0.482 33 W N 1.818 123.158 121.300 0.065 0.000 2.093 33 W HA 0.496 5.157 4.660 0.002 0.000 0.352 33 W C -0.408 176.032 176.519 -0.131 0.000 1.294 33 W CA -0.022 57.300 57.345 -0.039 0.000 1.290 33 W CB 0.329 29.767 29.460 -0.037 0.000 1.149 33 W HN 0.205 nan 8.180 nan 0.000 0.606 34 I N 1.838 122.448 120.570 0.067 0.000 2.646 34 I HA 0.234 4.405 4.170 0.001 0.000 0.299 34 I C -0.718 175.247 176.117 -0.253 0.000 1.036 34 I CA -1.029 60.161 61.300 -0.184 0.000 1.074 34 I CB 1.805 39.637 38.000 -0.279 0.000 1.258 34 I HN 0.150 nan 8.210 nan 0.000 0.430 35 D N 3.277 123.348 120.400 -0.550 0.000 2.457 35 D HA 0.404 5.045 4.640 0.001 0.000 0.240 35 D C -1.564 174.174 176.300 -0.936 0.000 1.041 35 D CA -0.157 53.458 54.000 -0.641 0.000 0.861 35 D CB 1.929 42.210 40.800 -0.865 0.000 1.394 35 D HN 0.251 nan 8.370 nan 0.000 0.473 36 W N 1.520 122.448 121.300 -0.621 0.000 2.499 36 W HA 0.515 5.175 4.660 0.000 0.000 0.320 36 W C -0.215 176.043 176.519 -0.436 0.000 1.010 36 W CA -0.503 56.569 57.345 -0.454 0.000 1.267 36 W CB 0.889 30.106 29.460 -0.405 0.000 1.316 36 W HN 0.052 nan 8.180 nan 0.000 0.431 37 I N 2.872 123.388 120.570 -0.090 0.000 2.707 37 I HA 0.483 4.654 4.170 0.001 0.000 0.309 37 I C -0.093 176.121 176.117 0.161 0.000 1.001 37 I CA -1.414 59.876 61.300 -0.017 0.000 1.129 37 I CB 2.043 40.031 38.000 -0.020 0.000 1.308 37 I HN 0.194 nan 8.210 nan 0.000 0.466 38 K N 3.778 124.236 120.400 0.096 0.000 2.378 38 K HA 0.445 4.765 4.320 0.001 0.000 0.252 38 K C -1.275 175.365 176.600 0.067 0.000 0.931 38 K CA -0.601 55.705 56.287 0.031 0.000 0.794 38 K CB 1.849 34.345 32.500 -0.007 0.000 1.181 38 K HN 0.615 nan 8.250 nan 0.000 0.425 39 Q N 4.501 124.310 119.800 0.015 0.000 2.414 39 Q HA 0.253 4.594 4.340 0.001 0.000 0.256 39 Q C -1.142 174.874 176.000 0.026 0.000 0.974 39 Q CA -0.772 55.073 55.803 0.069 0.000 0.723 39 Q CB 1.051 29.888 28.738 0.165 0.000 1.281 39 Q HN 0.511 nan 8.270 nan 0.000 0.470 40 R N 3.311 123.841 120.500 0.050 0.000 2.459 40 R HA 0.209 4.550 4.340 0.001 0.000 0.281 40 R C -1.939 174.418 176.300 0.096 0.000 1.050 40 R CA -1.765 54.370 56.100 0.059 0.000 1.055 40 R CB 0.674 31.025 30.300 0.086 0.000 1.045 40 R HN 0.483 nan 8.270 nan 0.000 0.495 41 P HA -0.122 nan 4.420 nan 0.000 0.229 41 P C 0.770 178.140 177.300 0.117 0.000 1.147 41 P CA 1.059 64.224 63.100 0.107 0.000 0.766 41 P CB 0.102 31.855 31.700 0.088 0.000 0.775 42 G N -2.146 106.725 108.800 0.120 0.000 3.383 42 G HA2 -0.072 3.889 3.960 0.001 0.000 0.251 42 G HA3 -0.072 3.889 3.960 0.001 0.000 0.251 42 G C 0.410 175.419 174.900 0.183 0.000 1.203 42 G CA -0.080 45.092 45.100 0.121 0.000 0.852 42 G HN 0.370 nan 8.290 nan 0.000 0.531 43 H N -1.601 117.501 119.070 0.053 0.000 3.141 43 H HA -0.191 4.365 4.556 0.001 0.000 0.260 43 H C 1.174 176.539 175.328 0.062 0.000 1.132 43 H CA 0.092 56.171 56.048 0.051 0.000 1.171 43 H CB -0.800 28.984 29.762 0.038 0.000 1.274 43 H HN 0.465 nan 8.280 nan 0.000 0.329 44 G N 1.299 110.147 108.800 0.081 0.000 2.349 44 G HA2 0.379 4.340 3.960 0.001 0.000 0.281 44 G HA3 0.379 4.340 3.960 0.001 0.000 0.281 44 G C -0.090 174.839 174.900 0.048 0.000 1.182 44 G CA -0.511 44.622 45.100 0.055 0.000 0.899 44 G HN 0.159 nan 8.290 nan 0.000 0.455 45 L N 2.871 124.109 121.223 0.024 0.000 2.397 45 L HA 0.336 4.677 4.340 0.001 0.000 0.263 45 L C 0.527 177.499 176.870 0.170 0.000 1.136 45 L CA -0.501 54.384 54.840 0.074 0.000 1.019 45 L CB -0.162 41.913 42.059 0.026 0.000 1.352 45 L HN 0.542 nan 8.230 nan 0.000 0.420 46 E N 2.243 122.565 120.200 0.205 0.000 2.338 46 E HA 0.014 4.365 4.350 0.001 0.000 0.272 46 E C -1.256 175.519 176.600 0.291 0.000 1.029 46 E CA -0.268 56.311 56.400 0.298 0.000 0.872 46 E CB 0.763 30.714 29.700 0.418 0.000 1.015 46 E HN 0.492 nan 8.360 nan 0.000 0.417 47 W N 5.347 126.769 121.300 0.204 0.000 2.387 47 W HA 0.229 4.890 4.660 0.000 0.000 0.310 47 W C -0.047 176.584 176.519 0.187 0.000 1.181 47 W CA -0.327 57.112 57.345 0.157 0.000 1.333 47 W CB 0.177 29.744 29.460 0.178 0.000 1.286 47 W HN 0.594 nan 8.180 nan 0.000 0.455 48 I N 4.314 124.492 120.570 -0.654 0.000 2.402 48 I HA 0.178 4.348 4.170 0.001 0.000 0.221 48 I C 1.541 177.145 176.117 -0.855 0.000 1.059 48 I CA 1.195 62.141 61.300 -0.589 0.000 1.371 48 I CB -0.748 36.980 38.000 -0.454 0.000 1.182 48 I HN 0.517 nan 8.210 nan 0.000 0.403 49 G N -0.338 107.998 108.800 -0.774 0.000 3.058 49 G HA2 0.606 4.567 3.960 0.001 0.000 0.282 49 G HA3 0.606 4.567 3.960 0.001 0.000 0.282 49 G C -1.690 172.951 174.900 -0.433 0.000 1.248 49 G CA -0.248 44.519 45.100 -0.554 0.000 0.822 49 G HN 0.493 nan 8.290 nan 0.000 0.579 50 E N -1.614 118.635 120.200 0.082 0.000 2.400 50 E HA 0.592 4.943 4.350 0.001 0.000 0.285 50 E C -2.032 174.864 176.600 0.493 0.000 1.005 50 E CA -0.789 55.701 56.400 0.150 0.000 0.816 50 E CB 2.084 32.019 29.700 0.392 0.000 1.220 50 E HN 0.511 nan 8.360 nan 0.000 0.426 51 I N 2.408 123.191 120.570 0.354 0.000 2.785 51 I HA 0.414 4.584 4.170 0.001 0.000 0.302 51 I C -1.610 174.130 176.117 -0.627 0.000 1.069 51 I CA -1.513 59.801 61.300 0.024 0.000 1.045 51 I CB 2.067 40.062 38.000 -0.008 0.000 1.236 51 I HN 0.645 nan 8.210 nan 0.000 0.429 52 L N 9.351 129.736 121.223 -1.396 0.000 2.295 52 L HA 0.552 4.893 4.340 0.001 0.000 0.281 52 L C -1.845 174.681 176.870 -0.574 0.000 1.018 52 L CA -1.936 52.064 54.840 -1.399 0.000 0.841 52 L CB 1.072 42.034 42.059 -1.828 0.000 1.218 52 L HN 0.326 nan 8.230 nan 0.000 0.424 53 P HA -0.169 nan 4.420 nan 0.000 0.216 53 P C 1.220 178.496 177.300 -0.040 0.000 1.154 53 P CA 1.813 64.850 63.100 -0.105 0.000 0.865 53 P CB 0.236 31.870 31.700 -0.111 0.000 0.789 54 G N -0.084 108.666 108.800 -0.084 0.000 2.414 54 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 54 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 54 G C 1.483 176.359 174.900 -0.040 0.000 1.188 54 G CA 1.404 46.484 45.100 -0.033 0.000 0.783 54 G HN 0.385 nan 8.290 nan 0.000 0.537 55 S N 0.087 115.736 115.700 -0.084 0.000 2.269 55 S HA 0.398 4.868 4.470 0.001 0.000 0.167 55 S C 1.790 176.367 174.600 -0.038 0.000 1.319 55 S CA 1.093 59.262 58.200 -0.051 0.000 2.086 55 S CB -0.662 62.505 63.200 -0.056 0.000 0.582 55 S HN 0.703 nan 8.310 nan 0.000 0.360 56 G N -0.263 108.509 108.800 -0.047 0.000 2.920 56 G HA2 0.333 4.294 3.960 0.001 0.000 0.215 56 G HA3 0.333 4.294 3.960 0.001 0.000 0.215 56 G C 0.248 175.131 174.900 -0.028 0.000 1.523 56 G CA 0.503 45.599 45.100 -0.006 0.000 0.667 56 G HN 1.400 nan 8.290 nan 0.000 1.029 57 S N -0.413 115.284 115.700 -0.006 0.000 2.793 57 S HA 0.205 4.676 4.470 0.001 0.000 0.639 57 S C 0.103 174.806 174.600 0.171 0.000 3.153 57 S CA 1.874 60.117 58.200 0.072 0.000 3.348 57 S CB -1.642 61.390 63.200 -0.280 0.000 0.330 57 S HN 2.726 nan 8.310 nan 0.000 1.793 58 T N -3.101 111.743 114.554 0.484 0.000 3.136 58 T HA 0.368 4.718 4.350 0.001 0.000 0.373 58 T C -1.529 173.357 174.700 0.310 0.000 1.730 58 T CA -0.335 62.003 62.100 0.397 0.000 1.004 58 T CB -0.969 67.912 68.868 0.023 0.000 1.864 58 T HN 1.376 nan 8.240 nan 0.000 0.509 59 N N 0.867 119.699 118.700 0.220 0.000 2.594 59 N HA 0.540 5.280 4.740 0.001 0.000 0.280 59 N C -1.607 174.084 175.510 0.301 0.000 1.156 59 N CA -0.691 52.503 53.050 0.239 0.000 0.831 59 N CB 1.055 39.657 38.487 0.192 0.000 1.379 59 N HN 0.561 nan 8.380 nan 0.000 0.536 60 Y N 0.596 121.084 120.300 0.314 0.000 2.432 60 Y HA 0.307 4.858 4.550 0.001 0.000 0.322 60 Y C 0.821 176.895 175.900 0.291 0.000 1.246 60 Y CA -0.733 57.495 58.100 0.213 0.000 1.268 60 Y CB 0.794 39.273 38.460 0.031 0.000 1.276 60 Y HN 0.420 nan 8.280 nan 0.000 0.499 61 N N 1.025 120.001 118.700 0.460 0.000 2.472 61 N HA 0.027 4.767 4.740 0.001 0.000 0.277 61 N C -0.225 175.460 175.510 0.293 0.000 1.081 61 N CA -0.393 52.936 53.050 0.466 0.000 0.973 61 N CB 0.584 39.405 38.487 0.556 0.000 1.105 61 N HN 0.534 nan 8.380 nan 0.000 0.470 62 E N 2.660 122.988 120.200 0.213 0.000 2.565 62 E HA -0.083 4.267 4.350 0.001 0.000 0.212 62 E C -0.106 176.513 176.600 0.032 0.000 1.341 62 E CA 0.698 57.162 56.400 0.107 0.000 1.236 62 E CB -0.072 29.680 29.700 0.086 0.000 1.246 62 E HN 0.608 nan 8.360 nan 0.000 0.446 63 K N -1.511 118.889 120.400 -0.000 0.000 2.735 63 K HA 0.135 4.456 4.320 0.001 0.000 0.197 63 K C 0.940 177.345 176.600 -0.326 0.000 1.468 63 K CA -0.032 56.130 56.287 -0.207 0.000 1.109 63 K CB 0.131 32.425 32.500 -0.342 0.000 1.732 63 K HN -0.032 nan 8.250 nan 0.000 0.541 64 F N 2.500 122.463 119.950 0.021 0.000 2.769 64 F HA 0.184 4.712 4.527 0.001 0.000 0.304 64 F C 0.736 176.452 175.800 -0.139 0.000 1.158 64 F CA -0.257 57.723 58.000 -0.033 0.000 1.398 64 F CB -0.149 38.852 39.000 0.002 0.000 1.094 64 F HN -0.192 nan 8.300 nan 0.000 0.553 65 R N 0.284 120.761 120.500 -0.039 0.000 2.570 65 R HA 0.343 4.683 4.340 0.001 0.000 0.277 65 R C 1.432 177.620 176.300 -0.187 0.000 1.039 65 R CA 1.002 57.006 56.100 -0.160 0.000 1.065 65 R CB 0.013 30.262 30.300 -0.085 0.000 0.964 65 R HN 0.419 nan 8.270 nan 0.000 0.428 66 G N 3.148 111.778 108.800 -0.284 0.000 2.302 66 G HA2 -0.411 3.549 3.960 0.001 0.000 0.263 66 G HA3 -0.411 3.549 3.960 0.001 0.000 0.263 66 G C 0.921 175.714 174.900 -0.178 0.000 0.995 66 G CA 0.998 45.969 45.100 -0.214 0.000 0.622 66 G HN 0.577 nan 8.290 nan 0.000 0.538 67 K N 0.745 121.054 120.400 -0.152 0.000 2.356 67 K HA 0.682 5.003 4.320 0.001 0.000 0.195 67 K C 0.838 177.371 176.600 -0.111 0.000 1.037 67 K CA 1.490 57.732 56.287 -0.075 0.000 1.014 67 K CB 0.208 32.727 32.500 0.032 0.000 0.815 67 K HN 1.211 nan 8.250 nan 0.000 0.507 68 A N -0.533 122.145 122.820 -0.236 0.000 2.549 68 A HA 0.671 4.992 4.320 0.001 0.000 0.297 68 A C -1.330 175.921 177.584 -0.554 0.000 1.061 68 A CA -0.724 51.120 52.037 -0.322 0.000 0.690 68 A CB 1.630 20.483 19.000 -0.245 0.000 1.287 68 A HN 0.076 nan 8.150 nan 0.000 0.402 69 T N 1.394 115.700 114.554 -0.414 0.000 3.011 69 T HA 0.476 4.827 4.350 0.001 0.000 0.303 69 T C -0.838 173.811 174.700 -0.086 0.000 0.997 69 T CA -0.130 61.778 62.100 -0.321 0.000 1.007 69 T CB 0.392 69.135 68.868 -0.208 0.000 1.017 69 T HN 0.394 nan 8.240 nan 0.000 0.443 70 F N 1.869 121.926 119.950 0.178 0.000 2.444 70 F HA 0.333 4.860 4.527 0.001 0.000 0.360 70 F C 1.326 177.164 175.800 0.064 0.000 1.106 70 F CA -0.709 57.309 58.000 0.031 0.000 1.170 70 F CB 0.623 39.629 39.000 0.010 0.000 1.113 70 F HN 0.342 nan 8.300 nan 0.000 0.521 71 T N 3.312 118.026 114.554 0.266 0.000 2.767 71 T HA 0.445 4.796 4.350 0.001 0.000 0.288 71 T C 0.800 175.678 174.700 0.296 0.000 0.963 71 T CA -0.351 61.873 62.100 0.207 0.000 1.019 71 T CB 1.229 70.140 68.868 0.070 0.000 0.923 71 T HN 0.753 nan 8.240 nan 0.000 0.468 72 A N 3.339 126.283 122.820 0.207 0.000 2.848 72 A HA -0.018 4.302 4.320 0.001 0.000 0.181 72 A C 0.777 178.533 177.584 0.287 0.000 1.005 72 A CA 1.109 53.272 52.037 0.209 0.000 1.013 72 A CB -0.652 18.420 19.000 0.120 0.000 0.808 72 A HN 0.966 nan 8.150 nan 0.000 0.570 73 D N -2.747 117.769 120.400 0.193 0.000 4.248 73 D HA -0.100 4.541 4.640 0.001 0.000 0.248 73 D C 0.517 176.857 176.300 0.066 0.000 1.056 73 D CA 0.749 54.833 54.000 0.139 0.000 1.191 73 D CB -0.891 40.047 40.800 0.229 0.000 0.870 73 D HN 0.458 nan 8.370 nan 0.000 0.410 74 T N 0.404 114.994 114.554 0.060 0.000 2.942 74 T HA -0.093 4.257 4.350 0.001 0.000 0.265 74 T C 1.882 176.549 174.700 -0.054 0.000 1.062 74 T CA 1.299 63.430 62.100 0.052 0.000 1.139 74 T CB 0.112 69.017 68.868 0.061 0.000 0.883 74 T HN 0.432 nan 8.240 nan 0.000 0.468 75 S N 2.191 117.860 115.700 -0.052 0.000 2.380 75 S HA -0.161 4.310 4.470 0.001 0.000 0.217 75 S C 2.311 176.834 174.600 -0.128 0.000 1.036 75 S CA 2.149 60.308 58.200 -0.069 0.000 1.050 75 S CB -0.621 62.555 63.200 -0.039 0.000 1.016 75 S HN 0.582 nan 8.310 nan 0.000 0.419 76 S N 1.168 116.782 115.700 -0.144 0.000 2.461 76 S HA 0.156 4.627 4.470 0.001 0.000 0.228 76 S C 0.511 174.894 174.600 -0.362 0.000 1.005 76 S CA 0.476 58.565 58.200 -0.185 0.000 0.942 76 S CB -0.782 62.350 63.200 -0.112 0.000 0.776 76 S HN 0.749 nan 8.310 nan 0.000 0.514 77 N N 0.908 119.238 118.700 -0.616 0.000 2.744 77 N HA -0.128 4.613 4.740 0.001 0.000 0.263 77 N C -1.016 173.766 175.510 -1.213 0.000 1.150 77 N CA 0.624 52.797 53.050 -1.461 0.000 0.668 77 N CB -1.095 36.781 38.487 -1.018 0.000 0.908 77 N HN 0.463 nan 8.380 nan 0.000 0.562 78 T N -0.540 113.495 114.554 -0.866 0.000 3.193 78 T HA 0.650 5.001 4.350 0.001 0.000 0.332 78 T C -1.142 173.529 174.700 -0.049 0.000 1.208 78 T CA 0.089 61.983 62.100 -0.343 0.000 1.080 78 T CB 1.446 70.081 68.868 -0.388 0.000 1.180 78 T HN 0.450 nan 8.240 nan 0.000 0.469 79 A N 3.735 126.656 122.820 0.169 0.000 2.295 79 A HA 0.889 5.210 4.320 0.001 0.000 0.318 79 A C -1.522 176.140 177.584 0.131 0.000 1.134 79 A CA -0.452 51.782 52.037 0.327 0.000 0.827 79 A CB 0.599 19.853 19.000 0.423 0.000 1.136 79 A HN 0.789 nan 8.150 nan 0.000 0.493 80 Y N -0.533 119.923 120.300 0.261 0.000 2.576 80 Y HA 0.707 5.257 4.550 0.000 0.000 0.346 80 Y C -0.071 175.693 175.900 -0.226 0.000 1.018 80 Y CA -0.820 57.314 58.100 0.056 0.000 1.050 80 Y CB 2.333 40.803 38.460 0.017 0.000 1.280 80 Y HN 0.671 nan 8.280 nan 0.000 0.474 81 M N 2.681 122.098 119.600 -0.305 0.000 2.182 81 M HA 0.321 4.802 4.480 0.001 0.000 0.266 81 M C -1.864 174.252 176.300 -0.306 0.000 0.989 81 M CA -0.438 54.561 55.300 -0.503 0.000 1.003 81 M CB 1.577 33.403 32.600 -1.290 0.000 1.812 81 M HN 0.865 nan 8.290 nan 0.000 0.472 82 Q N 4.126 123.813 119.800 -0.188 0.000 2.243 82 Q HA 0.681 5.021 4.340 0.001 0.000 0.252 82 Q C -1.953 173.930 176.000 -0.195 0.000 0.909 82 Q CA -0.472 55.236 55.803 -0.158 0.000 0.922 82 Q CB 1.501 30.170 28.738 -0.115 0.000 1.215 82 Q HN 0.835 nan 8.270 nan 0.000 0.427 83 L N 2.758 123.874 121.223 -0.178 0.000 2.349 83 L HA 0.514 4.854 4.340 0.001 0.000 0.278 83 L C -0.687 176.122 176.870 -0.101 0.000 0.996 83 L CA -0.450 54.291 54.840 -0.165 0.000 0.825 83 L CB 2.197 44.127 42.059 -0.215 0.000 1.243 83 L HN 0.664 nan 8.230 nan 0.000 0.412 84 S N 0.202 115.851 115.700 -0.085 0.000 2.726 84 S HA 0.394 4.864 4.470 0.001 0.000 0.308 84 S C 0.208 174.786 174.600 -0.036 0.000 1.115 84 S CA -0.419 57.746 58.200 -0.059 0.000 0.965 84 S CB 1.740 64.900 63.200 -0.068 0.000 1.145 84 S HN 0.687 nan 8.310 nan 0.000 0.532 85 S N 0.545 116.229 115.700 -0.026 0.000 3.550 85 S HA -0.156 4.315 4.470 0.001 0.000 0.372 85 S C -0.101 174.501 174.600 0.003 0.000 0.966 85 S CA -0.006 58.186 58.200 -0.014 0.000 1.229 85 S CB -1.766 61.421 63.200 -0.021 0.000 0.917 85 S HN 0.484 nan 8.310 nan 0.000 0.496 86 L N 2.019 123.248 121.223 0.010 0.000 2.426 86 L HA 0.443 4.783 4.340 0.001 0.000 0.271 86 L C 1.195 178.091 176.870 0.043 0.000 1.169 86 L CA 0.645 55.504 54.840 0.032 0.000 0.836 86 L CB 0.902 42.981 42.059 0.034 0.000 1.112 86 L HN 0.704 nan 8.230 nan 0.000 0.465 87 T N -2.396 112.195 114.554 0.061 0.000 2.618 87 T HA 0.171 4.522 4.350 0.001 0.000 0.286 87 T C 0.707 175.457 174.700 0.082 0.000 1.027 87 T CA -0.470 61.666 62.100 0.061 0.000 1.063 87 T CB 1.254 70.151 68.868 0.049 0.000 1.440 87 T HN 0.271 nan 8.240 nan 0.000 0.505 88 S N 0.634 116.379 115.700 0.076 0.000 2.447 88 S HA -0.048 4.423 4.470 0.001 0.000 0.233 88 S C 1.749 176.409 174.600 0.099 0.000 1.006 88 S CA 1.182 59.434 58.200 0.087 0.000 0.957 88 S CB -0.472 62.770 63.200 0.069 0.000 0.773 88 S HN 0.750 nan 8.310 nan 0.000 0.507 89 E N 0.401 120.661 120.200 0.100 0.000 2.442 89 E HA -0.002 4.348 4.350 0.001 0.000 0.195 89 E C 0.304 177.005 176.600 0.168 0.000 1.030 89 E CA 0.408 56.879 56.400 0.117 0.000 0.869 89 E CB -0.149 29.610 29.700 0.099 0.000 0.857 89 E HN 0.407 nan 8.360 nan 0.000 0.505 90 D N 1.821 122.331 120.400 0.183 0.000 2.347 90 D HA -0.008 4.632 4.640 0.001 0.000 0.213 90 D C 0.108 176.590 176.300 0.303 0.000 0.985 90 D CA 0.321 54.485 54.000 0.275 0.000 0.879 90 D CB 0.153 41.077 40.800 0.206 0.000 0.919 90 D HN -0.010 nan 8.370 nan 0.000 0.526 91 S N 0.887 116.706 115.700 0.198 0.000 2.466 91 S HA 0.457 4.928 4.470 0.001 0.000 0.286 91 S C 0.370 175.035 174.600 0.107 0.000 1.221 91 S CA -0.376 57.923 58.200 0.165 0.000 1.091 91 S CB 0.970 64.252 63.200 0.137 0.000 0.956 91 S HN 0.360 nan 8.310 nan 0.000 0.501 92 A N 3.009 125.855 122.820 0.044 0.000 2.428 92 A HA 0.636 4.957 4.320 0.001 0.000 0.304 92 A C -1.474 175.952 177.584 -0.263 0.000 1.085 92 A CA -0.777 51.181 52.037 -0.131 0.000 0.605 92 A CB 0.500 19.357 19.000 -0.238 0.000 1.393 92 A HN 0.544 nan 8.150 nan 0.000 0.541 93 V N 1.240 120.972 119.914 -0.303 0.000 2.347 93 V HA 0.467 4.587 4.120 0.001 0.000 0.280 93 V C -1.279 174.591 176.094 -0.374 0.000 1.021 93 V CA -0.105 62.052 62.300 -0.239 0.000 0.847 93 V CB 0.328 32.110 31.823 -0.069 0.000 0.990 93 V HN 0.612 nan 8.190 nan 0.000 0.444 94 Y N 4.223 124.530 120.300 0.012 0.000 2.323 94 Y HA 0.584 5.135 4.550 0.001 0.000 0.331 94 Y C -0.234 175.652 175.900 -0.024 0.000 1.092 94 Y CA -0.428 57.724 58.100 0.086 0.000 1.150 94 Y CB 1.155 39.702 38.460 0.145 0.000 1.200 94 Y HN 0.511 nan 8.280 nan 0.000 0.472 95 Y N 1.703 122.111 120.300 0.180 0.000 2.446 95 Y HA 0.550 5.101 4.550 0.001 0.000 0.338 95 Y C 0.051 175.769 175.900 -0.303 0.000 1.055 95 Y CA -1.235 56.870 58.100 0.009 0.000 1.101 95 Y CB 1.511 40.012 38.460 0.067 0.000 1.221 95 Y HN 0.745 nan 8.280 nan 0.000 0.460 96 c N 0.308 118.665 118.600 -0.405 0.000 2.507 96 c HA 0.952 5.522 4.570 0.001 0.000 0.319 96 c C -0.181 173.514 174.090 -0.658 0.000 1.208 96 c CA -0.404 55.325 56.329 -0.999 0.000 1.619 96 c CB 1.024 42.691 42.510 -1.406 0.000 2.230 96 c HN 0.874 nan 8.230 nan 0.000 0.492 97 T N 0.871 114.953 114.554 -0.786 0.000 2.812 97 T HA 0.612 4.963 4.350 0.001 0.000 0.294 97 T C -1.386 173.021 174.700 -0.487 0.000 1.159 97 T CA -0.536 61.162 62.100 -0.670 0.000 1.008 97 T CB 1.710 69.904 68.868 -1.123 0.000 1.289 97 T HN 0.933 nan 8.240 nan 0.000 0.514 98 R N 1.339 121.650 120.500 -0.315 0.000 2.562 98 R HA 0.595 4.936 4.340 0.001 0.000 0.298 98 R C -0.692 175.528 176.300 -0.133 0.000 0.961 98 R CA -0.729 55.229 56.100 -0.237 0.000 0.881 98 R CB 1.368 31.472 30.300 -0.326 0.000 1.159 98 R HN 0.531 nan 8.270 nan 0.000 0.450 99 R N 1.576 122.049 120.500 -0.044 0.000 2.428 99 R HA 0.376 4.717 4.340 0.001 0.000 0.294 99 R C -0.578 175.734 176.300 0.021 0.000 1.000 99 R CA -0.422 55.715 56.100 0.063 0.000 0.960 99 R CB 1.588 31.946 30.300 0.097 0.000 1.076 99 R HN 0.786 nan 8.270 nan 0.000 0.475 100 G N 2.799 111.582 108.800 -0.028 0.000 2.320 100 G HA2 0.124 4.085 3.960 0.001 0.000 0.300 100 G HA3 0.124 4.085 3.960 0.001 0.000 0.300 100 G C -1.096 173.818 174.900 0.023 0.000 1.126 100 G CA -0.299 44.821 45.100 0.033 0.000 0.896 100 G HN 0.529 nan 8.290 nan 0.000 0.436 101 Y N 3.431 123.821 120.300 0.151 0.000 2.597 101 Y HA 0.317 4.868 4.550 0.002 0.000 0.336 101 Y C 0.807 176.740 175.900 0.055 0.000 1.216 101 Y CA -0.294 57.824 58.100 0.030 0.000 1.463 101 Y CB 0.133 38.621 38.460 0.047 0.000 1.303 101 Y HN 0.791 nan 8.280 nan 0.000 0.576 106 Y N 2.309 122.409 120.300 -0.334 0.000 2.944 106 Y HA 0.458 5.008 4.550 0.001 0.000 0.335 106 Y C -0.041 175.627 175.900 -0.387 0.000 1.075 106 Y CA -1.028 56.892 58.100 -0.300 0.000 1.240 106 Y CB 0.688 38.982 38.460 -0.277 0.000 1.167 106 Y HN 0.699 nan 8.280 nan 0.000 0.555 107 D N -0.144 120.082 120.400 -0.290 0.000 2.450 107 D HA 0.444 5.085 4.640 0.001 0.000 0.238 107 D C -1.105 175.137 176.300 -0.096 0.000 1.020 107 D CA -1.037 52.727 54.000 -0.394 0.000 1.010 107 D CB 1.364 41.981 40.800 -0.305 0.000 1.342 107 D HN -0.065 nan 8.370 nan 0.000 0.530 108 F N 0.816 120.748 119.950 -0.030 0.000 2.307 108 F HA 0.217 4.745 4.527 0.001 0.000 0.369 108 F C 0.744 176.593 175.800 0.081 0.000 1.076 108 F CA -1.584 56.364 58.000 -0.086 0.000 1.149 108 F CB 0.773 39.594 39.000 -0.298 0.000 1.410 108 F HN 0.227 nan 8.300 nan 0.000 0.481 109 D N 0.374 120.862 120.400 0.147 0.000 2.149 109 D HA -0.151 4.489 4.640 0.001 0.000 0.201 109 D C -0.319 175.903 176.300 -0.130 0.000 0.972 109 D CA 1.491 55.506 54.000 0.025 0.000 0.835 109 D CB -0.284 40.556 40.800 0.067 0.000 0.966 109 D HN 0.290 nan 8.370 nan 0.000 0.476 110 Y N -0.934 119.413 120.300 0.080 0.000 2.329 110 Y HA 0.405 4.955 4.550 0.002 0.000 0.328 110 Y C -0.944 175.044 175.900 0.147 0.000 0.992 110 Y CA -1.425 56.747 58.100 0.120 0.000 1.151 110 Y CB 0.971 39.420 38.460 -0.020 0.000 1.150 110 Y HN -0.150 nan 8.280 nan 0.000 0.450 111 W N 1.778 123.108 121.300 0.051 0.000 2.512 111 W HA 0.692 5.353 4.660 0.002 0.000 0.335 111 W C 0.659 177.229 176.519 0.084 0.000 1.088 111 W CA -0.998 56.381 57.345 0.056 0.000 1.236 111 W CB 1.207 30.695 29.460 0.048 0.000 1.307 111 W HN 0.663 nan 8.180 nan 0.000 0.567 112 G N 0.644 109.601 108.800 0.261 0.000 2.563 112 G HA2 0.108 4.069 3.960 0.001 0.000 0.283 112 G HA3 0.108 4.069 3.960 0.001 0.000 0.283 112 G C 0.160 175.191 174.900 0.217 0.000 1.309 112 G CA -0.385 44.805 45.100 0.151 0.000 1.022 112 G HN 0.450 nan 8.290 nan 0.000 0.501 113 Q N -0.112 119.738 119.800 0.084 0.000 2.280 113 Q HA 0.196 4.536 4.340 0.001 0.000 0.202 113 Q C 1.241 177.147 176.000 -0.157 0.000 0.903 113 Q CA 0.497 56.329 55.803 0.048 0.000 0.948 113 Q CB -0.023 28.731 28.738 0.026 0.000 1.058 113 Q HN 0.990 nan 8.270 nan 0.000 0.493 114 G N 1.074 109.687 108.800 -0.312 0.000 2.967 114 G HA2 -0.236 3.724 3.960 0.001 0.000 0.684 114 G HA3 -0.236 3.724 3.960 0.001 0.000 0.684 114 G C -0.406 174.313 174.900 -0.301 0.000 1.596 114 G CA 0.074 44.787 45.100 -0.645 0.000 1.102 114 G HN 0.221 nan 8.290 nan 0.000 0.596 115 T N 1.203 115.656 114.554 -0.168 0.000 2.885 115 T HA 0.687 5.037 4.350 0.001 0.000 0.285 115 T C 0.220 174.916 174.700 -0.008 0.000 1.019 115 T CA -0.183 61.898 62.100 -0.032 0.000 1.010 115 T CB 1.843 70.757 68.868 0.076 0.000 1.022 115 T HN 0.732 nan 8.240 nan 0.000 0.466 116 T N 3.474 118.029 114.554 0.003 0.000 2.753 116 T HA 0.425 4.775 4.350 0.001 0.000 0.297 116 T C -0.519 174.223 174.700 0.070 0.000 0.981 116 T CA -0.539 61.569 62.100 0.012 0.000 0.956 116 T CB 0.311 69.171 68.868 -0.015 0.000 0.936 116 T HN 0.246 nan 8.240 nan 0.000 0.463 117 L N 4.197 125.511 121.223 0.151 0.000 2.334 117 L HA 0.635 4.976 4.340 0.001 0.000 0.277 117 L C -0.115 176.834 176.870 0.132 0.000 1.075 117 L CA 0.081 55.033 54.840 0.186 0.000 0.804 117 L CB 1.223 43.499 42.059 0.362 0.000 1.174 117 L HN 0.522 nan 8.230 nan 0.000 0.438 118 T N 4.631 119.244 114.554 0.099 0.000 3.009 118 T HA 0.372 4.722 4.350 0.001 0.000 0.346 118 T C -0.608 174.165 174.700 0.123 0.000 1.092 118 T CA -0.357 61.799 62.100 0.093 0.000 1.080 118 T CB 0.737 69.613 68.868 0.012 0.000 1.037 118 T HN 0.347 nan 8.240 nan 0.000 0.487 119 V N 3.335 123.334 119.914 0.141 0.000 2.455 119 V HA 0.723 4.843 4.120 0.001 0.000 0.273 119 V C 0.404 176.598 176.094 0.167 0.000 1.045 119 V CA 0.002 62.382 62.300 0.133 0.000 0.976 119 V CB 0.989 32.881 31.823 0.115 0.000 0.993 119 V HN 0.907 nan 8.190 nan 0.000 0.475 120 S N 3.296 119.104 115.700 0.181 0.000 2.608 120 S HA 0.263 4.734 4.470 0.001 0.000 0.285 120 S C -0.060 174.639 174.600 0.165 0.000 1.108 120 S CA -0.064 58.261 58.200 0.208 0.000 0.858 120 S CB 1.674 65.126 63.200 0.419 0.000 1.077 120 S HN 0.928 nan 8.310 nan 0.000 0.450 121 S N 1.982 117.727 115.700 0.074 0.000 2.519 121 S HA 0.642 5.113 4.470 0.001 0.000 0.245 121 S C 0.243 174.823 174.600 -0.034 0.000 1.152 121 S CA -0.063 58.157 58.200 0.034 0.000 1.175 121 S CB 0.150 63.356 63.200 0.010 0.000 0.829 121 S HN 1.171 nan 8.310 nan 0.000 0.472 122 A N 1.448 124.223 122.820 -0.076 0.000 2.304 122 A HA 0.562 4.883 4.320 0.001 0.000 0.323 122 A C 0.095 177.627 177.584 -0.087 0.000 1.195 122 A CA -0.813 51.028 52.037 -0.326 0.000 0.826 122 A CB 0.703 18.997 19.000 -1.176 0.000 1.184 122 A HN 0.433 nan 8.150 nan 0.000 0.496 123 K N 1.878 122.242 120.400 -0.061 0.000 2.436 123 K HA 0.149 4.469 4.320 0.001 0.000 0.282 123 K C 0.074 176.783 176.600 0.181 0.000 1.044 123 K CA 0.304 56.630 56.287 0.064 0.000 1.028 123 K CB 0.192 32.709 32.500 0.029 0.000 0.919 123 K HN 0.790 nan 8.250 nan 0.000 0.474 124 T N 2.564 117.275 114.554 0.262 0.000 2.939 124 T HA 0.016 4.367 4.350 0.001 0.000 0.319 124 T C -0.039 174.819 174.700 0.263 0.000 1.082 124 T CA 0.262 62.564 62.100 0.336 0.000 1.133 124 T CB 0.511 69.526 68.868 0.245 0.000 1.019 124 T HN 0.520 nan 8.240 nan 0.000 0.548 125 T N 4.242 118.985 114.554 0.314 0.000 3.041 125 T HA 0.407 4.758 4.350 0.001 0.000 0.321 125 T C -2.852 171.949 174.700 0.168 0.000 1.184 125 T CA -1.135 61.089 62.100 0.207 0.000 1.050 125 T CB 1.905 70.871 68.868 0.162 0.000 1.159 125 T HN 0.204 nan 8.240 nan 0.000 0.469 126 P HA 0.190 nan 4.420 nan 0.000 0.267 126 P C -2.450 174.815 177.300 -0.058 0.000 1.205 126 P CA -1.131 61.992 63.100 0.038 0.000 0.765 126 P CB -0.253 31.476 31.700 0.049 0.000 0.828 127 P HA 0.031 nan 4.420 nan 0.000 0.270 127 P C -0.567 176.629 177.300 -0.173 0.000 1.242 127 P CA 0.274 63.260 63.100 -0.190 0.000 0.768 127 P CB 0.494 31.939 31.700 -0.426 0.000 0.820 128 S N 2.386 117.980 115.700 -0.176 0.000 2.528 128 S HA 0.229 4.700 4.470 0.001 0.000 0.277 128 S C 0.315 174.587 174.600 -0.547 0.000 1.297 128 S CA -0.395 57.618 58.200 -0.312 0.000 1.052 128 S CB 0.303 63.326 63.200 -0.296 0.000 0.917 128 S HN 0.248 nan 8.310 nan 0.000 0.492 129 V N 5.467 125.097 119.914 -0.474 0.000 2.378 129 V HA 0.398 4.519 4.120 0.001 0.000 0.288 129 V C -1.243 174.669 176.094 -0.305 0.000 1.016 129 V CA -0.681 61.383 62.300 -0.395 0.000 0.840 129 V CB 0.373 32.072 31.823 -0.208 0.000 0.994 129 V HN 0.739 nan 8.190 nan 0.000 0.431 130 Y N 6.184 126.492 120.300 0.013 0.000 2.409 130 Y HA 0.655 5.206 4.550 0.001 0.000 0.339 130 Y C -2.282 173.641 175.900 0.038 0.000 1.033 130 Y CA -3.502 54.613 58.100 0.025 0.000 1.094 130 Y CB 1.649 40.129 38.460 0.032 0.000 1.210 130 Y HN 0.384 nan 8.280 nan 0.000 0.456 131 P HA 0.243 nan 4.420 nan 0.000 0.294 131 P C -1.117 176.284 177.300 0.169 0.000 1.294 131 P CA -0.356 62.844 63.100 0.166 0.000 0.827 131 P CB 1.739 33.518 31.700 0.132 0.000 0.992 132 L N 2.823 124.158 121.223 0.188 0.000 2.264 132 L HA 0.534 4.874 4.340 0.001 0.000 0.287 132 L C 0.574 177.520 176.870 0.126 0.000 1.039 132 L CA -0.426 54.503 54.840 0.149 0.000 0.829 132 L CB 0.352 42.506 42.059 0.157 0.000 1.211 132 L HN 0.445 nan 8.230 nan 0.000 0.427 133 A N 5.980 128.854 122.820 0.090 0.000 2.342 133 A HA 0.820 5.141 4.320 0.001 0.000 0.323 133 A C -2.297 175.313 177.584 0.044 0.000 1.125 133 A CA -1.384 50.694 52.037 0.067 0.000 0.785 133 A CB 0.761 19.798 19.000 0.063 0.000 1.221 133 A HN 0.507 nan 8.150 nan 0.000 0.463 134 P HA 0.101 nan 4.420 nan 0.000 0.263 134 P C 0.987 178.298 177.300 0.019 0.000 1.175 134 P CA 0.820 63.933 63.100 0.020 0.000 0.761 134 P CB 0.769 32.476 31.700 0.012 0.000 0.794 135 G N 0.938 109.747 108.800 0.015 0.000 2.833 135 G HA2 -0.043 3.918 3.960 0.001 0.000 0.210 135 G HA3 -0.043 3.918 3.960 0.001 0.000 0.210 135 G C 0.700 175.605 174.900 0.008 0.000 1.139 135 G CA 0.095 45.202 45.100 0.012 0.000 0.771 135 G HN 0.543 nan 8.290 nan 0.000 0.535 136 S N 1.268 116.972 115.700 0.007 0.000 3.548 136 S HA 0.597 5.067 4.470 0.001 0.000 0.195 136 S C 1.080 175.683 174.600 0.004 0.000 1.432 136 S CA 0.291 58.494 58.200 0.005 0.000 1.087 136 S CB -1.209 61.993 63.200 0.004 0.000 1.337 136 S HN 1.046 nan 8.310 nan 0.000 0.505 143 M N 2.713 122.301 119.600 -0.021 0.000 2.213 143 M HA 0.490 4.970 4.480 0.001 0.000 0.286 143 M C -0.866 175.416 176.300 -0.030 0.000 1.008 143 M CA -0.680 54.602 55.300 -0.030 0.000 0.937 143 M CB 1.849 34.428 32.600 -0.034 0.000 1.600 143 M HN 0.486 nan 8.290 nan 0.000 0.450 144 V N 0.524 120.415 119.914 -0.038 0.000 2.581 144 V HA 0.906 5.026 4.120 0.001 0.000 0.303 144 V C -0.189 175.868 176.094 -0.062 0.000 1.041 144 V CA -0.401 61.876 62.300 -0.037 0.000 0.907 144 V CB 1.574 33.380 31.823 -0.029 0.000 0.994 144 V HN 0.880 nan 8.190 nan 0.000 0.442 145 T N 3.712 118.235 114.554 -0.051 0.000 2.859 145 T HA 0.833 5.183 4.350 0.001 0.000 0.281 145 T C -0.329 174.332 174.700 -0.066 0.000 1.005 145 T CA -0.658 61.397 62.100 -0.075 0.000 1.025 145 T CB 1.570 70.420 68.868 -0.031 0.000 0.977 145 T HN 0.748 nan 8.240 nan 0.000 0.458 146 L N 0.680 121.828 121.223 -0.125 0.000 2.171 146 L HA 0.996 5.336 4.340 0.001 0.000 0.253 146 L C 0.589 177.453 176.870 -0.010 0.000 1.054 146 L CA -1.210 53.595 54.840 -0.059 0.000 0.927 146 L CB 1.704 43.712 42.059 -0.085 0.000 1.513 146 L HN 1.010 nan 8.230 nan 0.000 0.471 147 G N -1.401 107.512 108.800 0.189 0.000 2.550 147 G HA2 0.532 4.493 3.960 0.001 0.000 0.293 147 G HA3 0.532 4.493 3.960 0.001 0.000 0.293 147 G C -2.413 172.791 174.900 0.507 0.000 1.402 147 G CA -0.358 44.973 45.100 0.385 0.000 0.784 147 G HN 0.585 nan 8.290 nan 0.000 0.482 148 c N -0.187 118.664 118.600 0.419 0.000 2.608 148 c HA 0.739 5.309 4.570 0.001 0.000 0.325 148 c C -0.946 173.239 174.090 0.159 0.000 1.147 148 c CA -0.621 55.826 56.329 0.197 0.000 1.359 148 c CB 0.623 43.120 42.510 -0.020 0.000 1.912 148 c HN 0.853 nan 8.230 nan 0.000 0.466 149 L N 6.046 127.342 121.223 0.122 0.000 2.305 149 L HA 0.744 5.085 4.340 0.001 0.000 0.284 149 L C -0.748 176.122 176.870 -0.001 0.000 1.013 149 L CA 0.051 54.963 54.840 0.120 0.000 0.819 149 L CB 1.572 43.756 42.059 0.208 0.000 1.227 149 L HN 0.472 nan 8.230 nan 0.000 0.417 150 V N 5.462 125.378 119.914 0.005 0.000 2.277 150 V HA 0.404 4.525 4.120 0.001 0.000 0.269 150 V C 0.120 176.253 176.094 0.065 0.000 1.036 150 V CA -0.619 61.640 62.300 -0.068 0.000 0.821 150 V CB 0.513 32.263 31.823 -0.122 0.000 1.052 150 V HN 0.752 nan 8.190 nan 0.000 0.462 151 K N 3.249 123.641 120.400 -0.015 0.000 2.138 151 K HA 0.647 4.968 4.320 0.001 0.000 0.263 151 K C 0.657 177.327 176.600 0.117 0.000 0.965 151 K CA 0.149 56.492 56.287 0.094 0.000 0.868 151 K CB 1.479 34.053 32.500 0.124 0.000 1.083 151 K HN 0.912 nan 8.250 nan 0.000 0.443 152 G N 3.779 112.663 108.800 0.140 0.000 2.392 152 G HA2 -0.256 3.705 3.960 0.001 0.000 0.256 152 G HA3 -0.256 3.705 3.960 0.001 0.000 0.256 152 G C -1.136 173.860 174.900 0.159 0.000 0.920 152 G CA 0.866 46.029 45.100 0.105 0.000 1.316 152 G HN 0.706 nan 8.290 nan 0.000 0.416 153 Y N -0.146 120.203 120.300 0.082 0.000 2.441 153 Y HA 0.790 5.341 4.550 0.001 0.000 0.334 153 Y C -1.128 174.934 175.900 0.269 0.000 1.061 153 Y CA -2.880 55.227 58.100 0.013 0.000 1.032 153 Y CB 1.123 39.407 38.460 -0.294 0.000 1.266 153 Y HN 0.570 nan 8.280 nan 0.000 0.441 154 F N 6.741 126.798 119.950 0.178 0.000 2.581 154 F HA 0.813 5.341 4.527 0.001 0.000 0.311 154 F C -2.829 173.166 175.800 0.325 0.000 1.113 154 F CA -2.107 56.039 58.000 0.244 0.000 0.935 154 F CB 2.860 41.962 39.000 0.171 0.000 1.232 154 F HN 0.427 nan 8.300 nan 0.000 0.445 155 P HA 0.243 nan 4.420 nan 0.000 0.325 155 P C -1.079 176.079 177.300 -0.237 0.000 1.298 155 P CA -0.290 62.324 63.100 -0.810 0.000 0.771 155 P CB 1.265 32.461 31.700 -0.839 0.000 1.389 156 E N 0.058 120.004 120.200 -0.423 0.000 2.374 156 E HA 0.316 4.666 4.350 0.001 0.000 0.260 156 E C -1.718 174.819 176.600 -0.105 0.000 1.101 156 E CA -0.956 55.299 56.400 -0.242 0.000 0.907 156 E CB 0.178 29.644 29.700 -0.390 0.000 1.014 156 E HN 0.457 nan 8.360 nan 0.000 0.427 157 P HA 0.420 nan 4.420 nan 0.000 0.350 157 P C -0.997 176.314 177.300 0.019 0.000 1.140 157 P CA -0.434 62.666 63.100 -0.001 0.000 0.792 157 P CB 1.218 32.890 31.700 -0.047 0.000 1.412 158 V N -5.205 114.646 119.914 -0.104 0.000 3.141 158 V HA 0.818 4.938 4.120 0.001 0.000 0.312 158 V C -0.762 175.256 176.094 -0.126 0.000 1.157 158 V CA -0.584 61.607 62.300 -0.183 0.000 1.041 158 V CB 1.350 32.892 31.823 -0.467 0.000 1.071 158 V HN 0.495 nan 8.190 nan 0.000 0.441 159 T N 1.626 116.105 114.554 -0.124 0.000 2.847 159 T HA 0.645 4.995 4.350 0.001 0.000 0.291 159 T C -0.885 173.741 174.700 -0.125 0.000 0.998 159 T CA -0.203 61.838 62.100 -0.097 0.000 0.967 159 T CB 1.168 69.989 68.868 -0.079 0.000 0.954 159 T HN 0.748 nan 8.240 nan 0.000 0.441 160 V N 4.633 124.479 119.914 -0.112 0.000 2.417 160 V HA 0.702 4.822 4.120 0.001 0.000 0.291 160 V C 0.154 176.158 176.094 -0.150 0.000 1.024 160 V CA -0.497 61.705 62.300 -0.163 0.000 0.861 160 V CB 1.892 33.640 31.823 -0.125 0.000 0.985 160 V HN 0.941 nan 8.190 nan 0.000 0.436 161 T N 2.908 117.306 114.554 -0.260 0.000 2.896 161 T HA 0.557 4.908 4.350 0.001 0.000 0.297 161 T C -1.512 172.956 174.700 -0.386 0.000 1.108 161 T CA -0.528 61.465 62.100 -0.178 0.000 1.004 161 T CB 1.646 70.461 68.868 -0.089 0.000 1.159 161 T HN 0.547 nan 8.240 nan 0.000 0.499 162 W N 1.532 122.825 121.300 -0.012 0.000 2.532 162 W HA 0.521 5.181 4.660 0.001 0.000 0.321 162 W C 0.003 176.516 176.519 -0.009 0.000 1.037 162 W CA -0.378 56.963 57.345 -0.008 0.000 1.220 162 W CB 0.529 29.985 29.460 -0.007 0.000 1.361 162 W HN 0.697 nan 8.180 nan 0.000 0.468 163 N N 1.982 120.784 118.700 0.170 0.000 2.681 163 N HA -0.221 4.519 4.740 0.001 0.000 0.259 163 N C 0.170 175.713 175.510 0.054 0.000 1.066 163 N CA 1.226 54.338 53.050 0.105 0.000 0.717 163 N CB -1.497 37.063 38.487 0.122 0.000 0.885 163 N HN 0.491 nan 8.380 nan 0.000 0.547 164 S N -1.707 114.001 115.700 0.013 0.000 3.405 164 S HA -0.155 4.316 4.470 0.001 0.000 0.378 164 S C 1.629 176.235 174.600 0.010 0.000 1.012 164 S CA 1.980 60.178 58.200 -0.003 0.000 1.144 164 S CB -1.501 61.698 63.200 -0.002 0.000 0.903 164 S HN 1.620 nan 8.310 nan 0.000 0.470 165 G N -0.844 107.973 108.800 0.027 0.000 2.234 165 G HA2 -0.336 3.624 3.960 0.001 0.000 0.235 165 G HA3 -0.336 3.624 3.960 0.001 0.000 0.235 165 G C 0.942 175.869 174.900 0.045 0.000 0.997 165 G CA 0.545 45.665 45.100 0.033 0.000 0.623 165 G HN 0.762 nan 8.290 nan 0.000 0.514 166 S N -0.594 115.135 115.700 0.048 0.000 2.400 166 S HA 0.094 4.565 4.470 0.001 0.000 0.232 166 S C 0.836 175.466 174.600 0.051 0.000 1.025 166 S CA 1.254 59.480 58.200 0.043 0.000 0.993 166 S CB 0.033 63.257 63.200 0.041 0.000 0.808 166 S HN 0.570 nan 8.310 nan 0.000 0.478 167 L N 1.756 123.031 121.223 0.086 0.000 2.280 167 L HA 0.410 4.751 4.340 0.001 0.000 0.287 167 L C 0.608 177.528 176.870 0.085 0.000 1.023 167 L CA 0.023 54.908 54.840 0.074 0.000 0.819 167 L CB 1.396 43.516 42.059 0.102 0.000 1.212 167 L HN 0.072 nan 8.230 nan 0.000 0.420 168 S N 0.007 115.724 115.700 0.029 0.000 2.728 168 S HA 0.321 4.791 4.470 0.001 0.000 0.257 168 S C 0.348 174.929 174.600 -0.031 0.000 1.060 168 S CA -0.303 57.910 58.200 0.022 0.000 1.126 168 S CB 0.235 63.446 63.200 0.019 0.000 1.099 168 S HN 0.440 nan 8.310 nan 0.000 0.617 169 S N 1.012 116.677 115.700 -0.058 0.000 2.475 169 S HA 0.678 5.148 4.470 0.001 0.000 0.298 169 S C 0.901 175.413 174.600 -0.147 0.000 1.119 169 S CA -0.008 58.135 58.200 -0.094 0.000 1.085 169 S CB 1.180 64.338 63.200 -0.069 0.000 1.028 169 S HN 1.215 nan 8.310 nan 0.000 0.489 170 G N 1.062 109.738 108.800 -0.207 0.000 2.157 170 G HA2 -0.213 3.747 3.960 0.001 0.000 0.248 170 G HA3 -0.213 3.747 3.960 0.001 0.000 0.248 170 G C 0.040 174.737 174.900 -0.338 0.000 0.979 170 G CA 0.176 45.122 45.100 -0.258 0.000 0.650 170 G HN 0.791 nan 8.290 nan 0.000 0.529 171 V N 0.066 119.794 119.914 -0.310 0.000 2.743 171 V HA 0.804 4.924 4.120 0.001 0.000 0.301 171 V C 0.028 175.951 176.094 -0.286 0.000 1.057 171 V CA -0.434 61.721 62.300 -0.241 0.000 1.006 171 V CB 1.488 33.279 31.823 -0.052 0.000 1.024 171 V HN 0.403 nan 8.190 nan 0.000 0.473 172 H N 2.129 121.155 119.070 -0.073 0.000 3.179 172 H HA 0.387 4.943 4.556 0.001 0.000 0.331 172 H C -1.105 174.068 175.328 -0.259 0.000 1.013 172 H CA -0.600 55.301 56.048 -0.245 0.000 1.430 172 H CB 1.751 31.318 29.762 -0.325 0.000 1.895 172 H HN 0.656 nan 8.280 nan 0.000 0.468 173 T N 4.696 119.158 114.554 -0.153 0.000 2.833 173 T HA 0.273 4.623 4.350 0.001 0.000 0.297 173 T C -0.417 174.169 174.700 -0.190 0.000 1.015 173 T CA -0.615 61.457 62.100 -0.046 0.000 0.963 173 T CB 0.146 69.049 68.868 0.058 0.000 0.955 173 T HN 0.200 nan 8.240 nan 0.000 0.449 174 F N 3.475 123.482 119.950 0.096 0.000 2.399 174 F HA 0.401 4.929 4.527 0.001 0.000 0.342 174 F C -1.627 174.219 175.800 0.076 0.000 1.106 174 F CA -2.384 55.654 58.000 0.064 0.000 1.196 174 F CB -0.083 38.949 39.000 0.053 0.000 1.163 174 F HN 0.330 nan 8.300 nan 0.000 0.547 175 P HA 0.091 nan 4.420 nan 0.000 0.269 175 P C -0.636 176.791 177.300 0.212 0.000 1.211 175 P CA -0.152 63.052 63.100 0.172 0.000 0.781 175 P CB 0.461 32.242 31.700 0.136 0.000 0.877 176 A N 1.239 124.191 122.820 0.220 0.000 2.249 176 A HA 0.596 4.916 4.320 0.001 0.000 0.281 176 A C -0.312 177.410 177.584 0.230 0.000 1.127 176 A CA -0.146 52.054 52.037 0.271 0.000 0.833 176 A CB 0.330 19.554 19.000 0.374 0.000 1.140 176 A HN 0.497 nan 8.150 nan 0.000 0.502 177 V N -1.346 118.687 119.914 0.198 0.000 2.612 177 V HA 0.632 4.752 4.120 0.001 0.000 0.301 177 V C -1.142 174.933 176.094 -0.031 0.000 1.059 177 V CA -0.783 61.567 62.300 0.083 0.000 0.886 177 V CB 1.114 32.971 31.823 0.055 0.000 1.007 177 V HN 0.822 nan 8.190 nan 0.000 0.426 178 L N 4.362 125.488 121.223 -0.163 0.000 2.319 178 L HA 0.521 4.861 4.340 0.001 0.000 0.280 178 L C 1.191 177.960 176.870 -0.170 0.000 1.099 178 L CA 0.854 55.483 54.840 -0.352 0.000 0.828 178 L CB 1.309 43.112 42.059 -0.426 0.000 1.150 178 L HN 0.946 nan 8.230 nan 0.000 0.442 179 Q N 1.660 121.373 119.800 -0.144 0.000 2.462 179 Q HA 0.213 4.554 4.340 0.001 0.000 0.224 179 Q C -0.386 175.563 176.000 -0.086 0.000 0.911 179 Q CA 0.953 56.707 55.803 -0.082 0.000 0.925 179 Q CB 0.782 29.491 28.738 -0.047 0.000 1.063 179 Q HN 0.756 nan 8.270 nan 0.000 0.572 180 S N 0.256 115.892 115.700 -0.107 0.000 2.441 180 S HA 0.297 4.767 4.470 0.001 0.000 0.187 180 S C -0.575 173.945 174.600 -0.134 0.000 0.917 180 S CA -0.221 57.918 58.200 -0.101 0.000 1.078 180 S CB 0.539 63.698 63.200 -0.069 0.000 1.379 180 S HN 0.199 nan 8.310 nan 0.000 0.399 181 D N 0.367 120.660 120.400 -0.178 0.000 2.614 181 D HA -0.157 4.484 4.640 0.001 0.000 0.182 181 D C -0.024 176.144 176.300 -0.220 0.000 1.067 181 D CA 1.840 55.685 54.000 -0.260 0.000 1.053 181 D CB -0.714 39.921 40.800 -0.275 0.000 1.117 181 D HN 0.668 nan 8.370 nan 0.000 0.438 182 L N 0.074 121.206 121.223 -0.152 0.000 2.342 182 L HA 0.447 4.788 4.340 0.001 0.000 0.271 182 L C 0.177 176.935 176.870 -0.186 0.000 1.008 182 L CA -0.833 53.963 54.840 -0.073 0.000 0.818 182 L CB 1.325 43.372 42.059 -0.021 0.000 1.296 182 L HN -0.177 nan 8.230 nan 0.000 0.427 183 Y N 0.050 120.167 120.300 -0.305 0.000 2.432 183 Y HA 0.491 5.041 4.550 0.001 0.000 0.322 183 Y C 0.306 176.023 175.900 -0.305 0.000 1.246 183 Y CA -0.303 57.526 58.100 -0.452 0.000 1.268 183 Y CB 1.926 39.765 38.460 -1.036 0.000 1.276 183 Y HN 0.380 nan 8.280 nan 0.000 0.499 184 T N 3.396 118.028 114.554 0.130 0.000 3.483 184 T HA 0.479 4.829 4.350 0.001 0.000 0.329 184 T C -1.671 173.189 174.700 0.267 0.000 1.014 184 T CA -0.680 61.555 62.100 0.226 0.000 1.056 184 T CB 0.510 69.456 68.868 0.130 0.000 1.090 184 T HN 0.495 nan 8.240 nan 0.000 0.460 185 L N 1.131 122.550 121.223 0.326 0.000 2.350 185 L HA 1.070 5.410 4.340 0.001 0.000 0.260 185 L C -0.385 176.603 176.870 0.196 0.000 1.015 185 L CA -0.786 54.209 54.840 0.258 0.000 0.821 185 L CB 2.063 44.295 42.059 0.288 0.000 1.370 185 L HN 0.604 nan 8.230 nan 0.000 0.416 186 S N 0.119 115.953 115.700 0.223 0.000 2.627 186 S HA 0.912 5.382 4.470 0.001 0.000 0.283 186 S C -0.719 174.116 174.600 0.391 0.000 1.127 186 S CA -0.362 57.980 58.200 0.236 0.000 0.863 186 S CB 1.440 64.744 63.200 0.172 0.000 1.121 186 S HN 1.171 nan 8.310 nan 0.000 0.479 187 S N 0.387 116.330 115.700 0.404 0.000 2.569 187 S HA 0.837 5.307 4.470 0.001 0.000 0.280 187 S C -0.967 173.961 174.600 0.546 0.000 1.111 187 S CA -0.345 58.153 58.200 0.498 0.000 0.887 187 S CB 1.444 64.894 63.200 0.417 0.000 1.095 187 S HN 1.523 nan 8.310 nan 0.000 0.476 188 S N 1.571 117.547 115.700 0.461 0.000 2.568 188 S HA 0.866 5.337 4.470 0.001 0.000 0.293 188 S C -1.139 173.405 174.600 -0.092 0.000 1.089 188 S CA -0.762 57.580 58.200 0.236 0.000 0.945 188 S CB 1.558 64.950 63.200 0.320 0.000 1.077 188 S HN 1.115 nan 8.310 nan 0.000 0.485 189 V N 1.783 121.430 119.914 -0.445 0.000 2.711 189 V HA 0.649 4.769 4.120 0.001 0.000 0.304 189 V C -1.001 174.829 176.094 -0.439 0.000 1.097 189 V CA -0.097 61.807 62.300 -0.659 0.000 0.906 189 V CB 2.031 32.954 31.823 -1.499 0.000 1.015 189 V HN 1.169 nan 8.190 nan 0.000 0.427 190 T N 6.162 120.541 114.554 -0.292 0.000 2.859 190 T HA 0.810 5.160 4.350 0.001 0.000 0.281 190 T C -0.407 174.190 174.700 -0.172 0.000 1.005 190 T CA -0.315 61.671 62.100 -0.190 0.000 1.025 190 T CB 1.559 70.352 68.868 -0.125 0.000 0.977 190 T HN 1.251 nan 8.240 nan 0.000 0.458 191 V N -0.261 119.576 119.914 -0.128 0.000 3.188 191 V HA 0.754 4.875 4.120 0.001 0.000 0.305 191 V C -3.175 172.881 176.094 -0.064 0.000 1.232 191 V CA -3.210 59.032 62.300 -0.096 0.000 1.043 191 V CB 1.600 33.366 31.823 -0.094 0.000 1.068 191 V HN 0.519 nan 8.190 nan 0.000 0.439 192 P HA 0.215 nan 4.420 nan 0.000 0.269 192 P C 0.917 178.199 177.300 -0.029 0.000 1.209 192 P CA 0.366 63.446 63.100 -0.034 0.000 0.776 192 P CB 1.028 32.712 31.700 -0.027 0.000 0.876 193 S N 1.679 117.366 115.700 -0.023 0.000 2.370 193 S HA -0.153 4.317 4.470 0.001 0.000 0.226 193 S C 1.811 176.403 174.600 -0.013 0.000 1.033 193 S CA 2.106 60.295 58.200 -0.017 0.000 1.011 193 S CB -0.803 62.389 63.200 -0.013 0.000 0.852 193 S HN 0.526 nan 8.310 nan 0.000 0.457 194 S N 2.364 118.057 115.700 -0.011 0.000 2.368 194 S HA -0.110 4.361 4.470 0.001 0.000 0.226 194 S C -0.531 174.065 174.600 -0.006 0.000 1.044 194 S CA 1.654 59.849 58.200 -0.008 0.000 1.062 194 S CB -2.079 61.117 63.200 -0.007 0.000 0.931 194 S HN 0.471 nan 8.310 nan 0.000 0.440 195 P HA -0.087 nan 4.420 nan 0.000 0.216 195 P C 0.788 178.086 177.300 -0.002 0.000 1.154 195 P CA 1.351 64.446 63.100 -0.008 0.000 0.865 195 P CB 0.124 31.814 31.700 -0.017 0.000 0.789 196 R N -1.536 118.961 120.500 -0.006 0.000 2.744 196 R HA 0.262 4.603 4.340 0.001 0.000 0.279 196 R C -2.274 174.027 176.300 0.002 0.000 0.977 196 R CA -2.019 54.082 56.100 0.002 0.000 0.906 196 R CB 1.682 31.982 30.300 -0.001 0.000 1.197 196 R HN -0.120 nan 8.270 nan 0.000 0.463 197 P HA 0.000 nan 4.420 nan 0.000 0.255 197 P C 0.848 178.157 177.300 0.015 0.000 1.357 197 P CA 0.298 63.408 63.100 0.016 0.000 0.839 197 P CB 0.330 32.041 31.700 0.020 0.000 1.356 198 S N -0.366 115.340 115.700 0.010 0.000 2.402 198 S HA -0.144 4.326 4.470 0.001 0.000 0.233 198 S C 0.771 175.379 174.600 0.012 0.000 1.030 198 S CA 1.018 59.223 58.200 0.009 0.000 1.003 198 S CB -0.349 62.854 63.200 0.005 0.000 0.813 198 S HN 0.243 nan 8.310 nan 0.000 0.477 199 E N -0.221 119.988 120.200 0.014 0.000 2.369 199 E HA 0.331 4.681 4.350 0.001 0.000 0.270 199 E C -1.142 175.475 176.600 0.029 0.000 0.909 199 E CA -0.668 55.744 56.400 0.019 0.000 0.775 199 E CB 1.992 31.701 29.700 0.016 0.000 1.270 199 E HN 0.088 nan 8.360 nan 0.000 0.445 200 T N 0.983 115.559 114.554 0.036 0.000 2.901 200 T HA 0.216 4.566 4.350 0.001 0.000 0.301 200 T C -0.333 174.411 174.700 0.074 0.000 1.012 200 T CA -0.100 62.031 62.100 0.052 0.000 1.135 200 T CB 0.368 69.263 68.868 0.046 0.000 0.936 200 T HN 0.068 nan 8.240 nan 0.000 0.539 201 V N 4.119 124.097 119.914 0.107 0.000 2.488 201 V HA 0.396 4.516 4.120 0.001 0.000 0.293 201 V C -0.133 176.116 176.094 0.258 0.000 1.027 201 V CA -0.714 61.695 62.300 0.181 0.000 0.862 201 V CB 1.998 33.910 31.823 0.148 0.000 1.008 201 V HN 0.995 nan 8.190 nan 0.000 0.428 202 T N 3.719 118.420 114.554 0.244 0.000 2.841 202 T HA 0.314 4.664 4.350 0.001 0.000 0.285 202 T C -0.146 174.517 174.700 -0.062 0.000 0.991 202 T CA -0.417 61.754 62.100 0.118 0.000 0.966 202 T CB 0.984 69.871 68.868 0.033 0.000 0.962 202 T HN 0.829 nan 8.240 nan 0.000 0.438 203 c N 4.066 122.379 118.600 -0.479 0.000 2.225 203 c HA 0.540 5.110 4.570 0.001 0.000 0.328 203 c C 0.395 174.143 174.090 -0.571 0.000 1.187 203 c CA -1.765 53.893 56.329 -1.119 0.000 1.665 203 c CB -1.398 39.848 42.510 -2.107 0.000 2.253 203 c HN 0.751 nan 8.230 nan 0.000 0.497 204 N N 2.774 121.232 118.700 -0.405 0.000 2.422 204 N HA 0.367 5.107 4.740 0.001 0.000 0.264 204 N C -0.395 174.962 175.510 -0.255 0.000 1.063 204 N CA -0.238 52.662 53.050 -0.251 0.000 0.959 204 N CB 1.824 40.215 38.487 -0.160 0.000 1.087 204 N HN 0.774 nan 8.380 nan 0.000 0.483 205 V N 0.045 119.827 119.914 -0.220 0.000 2.483 205 V HA 0.867 4.988 4.120 0.001 0.000 0.295 205 V C -0.303 175.702 176.094 -0.147 0.000 1.035 205 V CA -0.728 61.450 62.300 -0.203 0.000 0.896 205 V CB 0.991 32.676 31.823 -0.229 0.000 0.986 205 V HN 0.815 nan 8.190 nan 0.000 0.447 206 A N 4.350 127.094 122.820 -0.128 0.000 2.340 206 A HA 0.838 5.158 4.320 0.001 0.000 0.331 206 A C -0.815 176.746 177.584 -0.040 0.000 1.140 206 A CA -0.517 51.472 52.037 -0.080 0.000 0.801 206 A CB 1.128 20.083 19.000 -0.075 0.000 1.234 206 A HN 1.596 nan 8.150 nan 0.000 0.469 207 H N 2.118 121.107 119.070 -0.135 0.000 2.941 207 H HA 0.375 4.931 4.556 0.001 0.000 0.291 207 H C -2.728 172.555 175.328 -0.075 0.000 1.361 207 H CA -1.093 54.877 56.048 -0.132 0.000 1.606 207 H CB 1.407 31.078 29.762 -0.153 0.000 1.848 207 H HN 0.316 nan 8.280 nan 0.000 0.601 208 P HA -0.221 nan 4.420 nan 0.000 0.215 208 P C 1.498 178.606 177.300 -0.319 0.000 1.157 208 P CA 2.485 65.448 63.100 -0.228 0.000 0.874 208 P CB 0.160 31.758 31.700 -0.169 0.000 0.790 209 A N 0.087 122.565 122.820 -0.569 0.000 1.909 209 A HA -0.287 4.033 4.320 0.001 0.000 0.221 209 A C 2.182 179.629 177.584 -0.228 0.000 1.223 209 A CA 3.114 54.892 52.037 -0.433 0.000 0.658 209 A CB -1.700 16.970 19.000 -0.551 0.000 0.831 209 A HN 0.395 nan 8.150 nan 0.000 0.462 210 S N -2.417 113.158 115.700 -0.209 0.000 2.572 210 S HA 0.331 4.801 4.470 0.001 0.000 0.228 210 S C 0.613 175.228 174.600 0.025 0.000 0.963 210 S CA 0.789 59.029 58.200 0.066 0.000 0.939 210 S CB -0.139 63.228 63.200 0.280 0.000 0.804 210 S HN 0.825 nan 8.310 nan 0.000 0.480 211 S N 1.340 117.008 115.700 -0.054 0.000 3.477 211 S HA -0.145 4.326 4.470 0.001 0.000 0.357 211 S C 0.226 174.823 174.600 -0.004 0.000 1.083 211 S CA 1.137 59.314 58.200 -0.038 0.000 1.042 211 S CB -2.173 61.011 63.200 -0.028 0.000 0.911 211 S HN 0.820 nan 8.310 nan 0.000 0.490 212 T N 1.852 116.425 114.554 0.031 0.000 2.856 212 T HA 0.507 4.858 4.350 0.001 0.000 0.292 212 T C 0.052 174.753 174.700 0.001 0.000 0.980 212 T CA -0.424 61.694 62.100 0.030 0.000 1.091 212 T CB 1.288 70.193 68.868 0.062 0.000 0.936 212 T HN 0.114 nan 8.240 nan 0.000 0.503 213 K N 3.110 123.498 120.400 -0.020 0.000 2.664 213 K HA 0.505 4.826 4.320 0.001 0.000 0.234 213 K C -1.332 175.238 176.600 -0.049 0.000 0.980 213 K CA -0.711 55.551 56.287 -0.041 0.000 0.996 213 K CB 0.830 33.307 32.500 -0.038 0.000 1.190 213 K HN 0.444 nan 8.250 nan 0.000 0.479 214 V N 2.333 122.206 119.914 -0.070 0.000 2.713 214 V HA 0.632 4.753 4.120 0.001 0.000 0.307 214 V C -1.171 174.869 176.094 -0.090 0.000 1.052 214 V CA -0.450 61.806 62.300 -0.073 0.000 0.967 214 V CB 1.878 33.650 31.823 -0.085 0.000 1.019 214 V HN 0.761 nan 8.190 nan 0.000 0.459 215 D N 3.329 123.686 120.400 -0.072 0.000 2.549 215 D HA 0.536 5.176 4.640 0.001 0.000 0.251 215 D C -1.130 175.135 176.300 -0.058 0.000 1.153 215 D CA -0.297 53.658 54.000 -0.076 0.000 0.861 215 D CB 1.641 42.410 40.800 -0.052 0.000 1.207 215 D HN 0.419 nan 8.370 nan 0.000 0.543 216 K N 1.691 122.044 120.400 -0.078 0.000 2.502 216 K HA 0.346 4.667 4.320 0.001 0.000 0.254 216 K C -0.948 175.645 176.600 -0.012 0.000 0.947 216 K CA -0.705 55.560 56.287 -0.036 0.000 0.834 216 K CB 1.135 33.612 32.500 -0.038 0.000 1.112 216 K HN 0.146 nan 8.250 nan 0.000 0.427 217 K N 5.111 125.529 120.400 0.030 0.000 2.156 217 K HA 0.354 4.674 4.320 0.001 0.000 0.271 217 K C -0.328 176.329 176.600 0.095 0.000 0.995 217 K CA -0.724 55.605 56.287 0.071 0.000 0.890 217 K CB 0.680 33.214 32.500 0.056 0.000 1.073 217 K HN 0.495 nan 8.250 nan 0.000 0.454 218 I N 5.469 126.123 120.570 0.140 0.000 2.471 218 I HA 0.059 4.230 4.170 0.001 0.000 0.286 218 I C 0.105 176.274 176.117 0.087 0.000 1.079 218 I CA -0.288 61.090 61.300 0.129 0.000 1.398 218 I CB 0.685 38.783 38.000 0.164 0.000 1.403 218 I HN 0.368 nan 8.210 nan 0.000 0.530 219 V N 5.786 125.742 119.914 0.069 0.000 2.540 219 V HA 0.599 4.719 4.120 0.001 0.000 0.302 219 V C -2.474 173.645 176.094 0.042 0.000 1.035 219 V CA -2.341 59.989 62.300 0.050 0.000 0.873 219 V CB 1.235 33.084 31.823 0.042 0.000 0.992 219 V HN 0.521 nan 8.190 nan 0.000 0.428 220 P HA 0.036 nan 4.420 nan 0.000 0.269 220 P C 0.199 177.513 177.300 0.024 0.000 1.185 220 P CA 0.687 63.803 63.100 0.026 0.000 0.769 220 P CB 0.006 31.718 31.700 0.021 0.000 0.809 221 R N 0.251 120.763 120.500 0.020 0.000 3.333 221 R HA -0.257 4.083 4.340 0.001 0.000 0.256 221 R C -0.401 175.910 176.300 0.017 0.000 1.010 221 R CA 0.826 56.936 56.100 0.016 0.000 0.680 221 R CB -2.813 27.494 30.300 0.013 0.000 1.102 221 R HN 0.520 nan 8.270 nan 0.000 0.440 222 D N 0.000 120.414 120.400 0.023 0.000 6.856 222 D HA 0.000 4.641 4.640 0.001 0.000 0.175 222 D CA 0.000 54.014 54.000 0.023 0.000 0.868 222 D CB 0.000 40.807 40.800 0.012 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683