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 3gqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 L N 3.166 124.410 121.223 0.034 0.000 2.275 2 L HA 0.614 4.946 4.340 -0.012 0.000 0.288 2 L C 0.974 177.862 176.870 0.030 0.000 1.046 2 L CA -0.574 54.294 54.840 0.046 0.000 0.805 2 L CB 1.586 43.690 42.059 0.075 0.000 1.193 2 L HN 0.942 nan 8.230 nan 0.000 0.426 3 S N 0.315 116.029 115.700 0.024 0.000 2.686 3 S HA 0.199 4.661 4.470 -0.012 0.000 0.270 3 S C 0.534 175.142 174.600 0.013 0.000 1.194 3 S CA -0.732 57.477 58.200 0.015 0.000 0.990 3 S CB 1.296 64.502 63.200 0.011 0.000 1.029 3 S HN 0.585 nan 8.310 nan 0.000 0.560 4 D N 0.502 120.906 120.400 0.008 0.000 2.144 4 D HA -0.095 4.538 4.640 -0.012 0.000 0.199 4 D C 1.741 178.042 176.300 0.001 0.000 0.984 4 D CA 1.304 55.306 54.000 0.004 0.000 0.834 4 D CB -0.287 40.514 40.800 0.002 0.000 0.955 4 D HN 0.700 nan 8.370 nan 0.000 0.465 5 K N 0.690 121.091 120.400 0.002 0.000 2.009 5 K HA -0.176 4.137 4.320 -0.012 0.000 0.210 5 K C 1.410 178.011 176.600 0.000 0.000 1.049 5 K CA 1.525 57.812 56.287 0.000 0.000 0.929 5 K CB 0.085 32.585 32.500 0.001 0.000 0.714 5 K HN -0.056 nan 8.250 nan 0.000 0.440 6 D N 0.767 121.172 120.400 0.008 0.000 2.104 6 D HA -0.160 4.473 4.640 -0.012 0.000 0.194 6 D C 1.855 178.153 176.300 -0.004 0.000 0.994 6 D CA 1.444 55.452 54.000 0.014 0.000 0.830 6 D CB -0.041 40.781 40.800 0.036 0.000 0.959 6 D HN 0.308 nan 8.370 nan 0.000 0.452 7 K N 0.648 121.045 120.400 -0.004 0.000 2.097 7 K HA -0.017 4.296 4.320 -0.012 0.000 0.205 7 K C 2.145 178.718 176.600 -0.045 0.000 1.050 7 K CA 1.058 57.329 56.287 -0.028 0.000 0.938 7 K CB -0.039 32.456 32.500 -0.009 0.000 0.718 7 K HN 0.020 nan 8.250 nan 0.000 0.442 8 A N 1.464 124.269 122.820 -0.025 0.000 1.930 8 A HA -0.063 4.250 4.320 -0.012 0.000 0.217 8 A C 2.363 179.930 177.584 -0.027 0.000 1.175 8 A CA 1.667 53.691 52.037 -0.023 0.000 0.627 8 A CB -0.625 18.368 19.000 -0.012 0.000 0.815 8 A HN 0.312 nan 8.150 nan 0.000 0.443 9 A N -0.504 122.301 122.820 -0.025 0.000 1.902 9 A HA 0.006 4.319 4.320 -0.012 0.000 0.217 9 A C 2.198 179.759 177.584 -0.039 0.000 1.181 9 A CA 1.762 53.787 52.037 -0.020 0.000 0.623 9 A CB -0.880 18.116 19.000 -0.007 0.000 0.818 9 A HN 0.382 nan 8.150 nan 0.000 0.443 10 V N -0.141 119.717 119.914 -0.092 0.000 2.427 10 V HA -0.244 3.869 4.120 -0.012 0.000 0.248 10 V C 2.613 178.626 176.094 -0.135 0.000 1.051 10 V CA 2.178 64.362 62.300 -0.193 0.000 1.048 10 V CB -0.820 30.718 31.823 -0.474 0.000 0.666 10 V HN 0.512 nan 8.190 nan 0.000 0.456 11 R N 0.107 120.548 120.500 -0.099 0.000 2.081 11 R HA -0.091 4.242 4.340 -0.012 0.000 0.235 11 R C 2.433 178.740 176.300 0.012 0.000 1.131 11 R CA 1.497 57.577 56.100 -0.033 0.000 0.960 11 R CB -0.545 29.737 30.300 -0.030 0.000 0.856 11 R HN 0.535 nan 8.270 nan 0.000 0.436 12 A N 0.947 123.762 122.820 -0.008 0.000 1.898 12 A HA -0.130 4.183 4.320 -0.012 0.000 0.216 12 A C 2.063 179.636 177.584 -0.018 0.000 1.181 12 A CA 0.951 52.982 52.037 -0.010 0.000 0.620 12 A CB -0.448 18.545 19.000 -0.012 0.000 0.819 12 A HN 0.251 nan 8.150 nan 0.000 0.442 13 L N -1.134 120.086 121.223 -0.005 0.000 2.017 13 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 13 L C 2.310 179.150 176.870 -0.050 0.000 1.073 13 L CA 1.973 56.800 54.840 -0.022 0.000 0.745 13 L CB -0.558 41.523 42.059 0.038 0.000 0.894 13 L HN 0.676 nan 8.230 nan 0.000 0.432 14 W N -0.332 120.865 121.300 -0.172 0.000 2.374 14 W HA -0.238 4.418 4.660 -0.007 0.000 0.288 14 W C 2.620 179.051 176.519 -0.147 0.000 1.218 14 W CA 1.482 58.723 57.345 -0.173 0.000 1.245 14 W CB -0.202 29.159 29.460 -0.166 0.000 1.126 14 W HN 0.457 nan 8.180 nan 0.000 0.545 15 S N 0.712 116.376 115.700 -0.060 0.000 2.383 15 S HA -0.217 4.246 4.470 -0.012 0.000 0.229 15 S C 1.792 176.259 174.600 -0.221 0.000 1.030 15 S CA 1.764 59.891 58.200 -0.121 0.000 1.002 15 S CB -0.210 62.962 63.200 -0.045 0.000 0.829 15 S HN 0.307 nan 8.310 nan 0.000 0.467 16 K N 0.592 120.850 120.400 -0.236 0.000 2.044 16 K HA 0.133 4.446 4.320 -0.012 0.000 0.204 16 K C 2.113 178.436 176.600 -0.461 0.000 1.049 16 K CA 1.565 57.693 56.287 -0.265 0.000 0.945 16 K CB -0.238 32.136 32.500 -0.209 0.000 0.724 16 K HN 0.689 nan 8.250 nan 0.000 0.440 17 I N -3.094 117.047 120.570 -0.715 0.000 3.941 17 I HA 0.217 4.380 4.170 -0.012 0.000 0.321 17 I C 1.803 177.376 176.117 -0.906 0.000 1.284 17 I CA 0.303 60.968 61.300 -1.058 0.000 1.226 17 I CB -0.122 37.018 38.000 -1.433 0.000 1.045 17 I HN -0.036 nan 8.210 nan 0.000 0.420 18 G N 3.313 111.394 108.800 -1.199 0.000 2.507 18 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.221 18 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.221 18 G C 1.610 176.115 174.900 -0.657 0.000 1.119 18 G CA 1.358 45.559 45.100 -1.498 0.000 0.751 18 G HN 0.670 nan 8.290 nan 0.000 0.574 19 K N 0.301 120.462 120.400 -0.400 0.000 2.218 19 K HA -0.029 4.284 4.320 -0.012 0.000 0.205 19 K C 1.798 178.327 176.600 -0.119 0.000 1.046 19 K CA 1.557 57.731 56.287 -0.189 0.000 0.933 19 K CB -0.246 32.188 32.500 -0.109 0.000 0.728 19 K HN 0.209 nan 8.250 nan 0.000 0.454 20 S N 0.474 116.105 115.700 -0.115 0.000 2.597 20 S HA 0.297 4.760 4.470 -0.012 0.000 0.224 20 S C 1.597 176.192 174.600 -0.007 0.000 0.955 20 S CA 0.063 58.265 58.200 0.003 0.000 0.933 20 S CB 0.579 63.895 63.200 0.194 0.000 0.788 20 S HN 0.429 nan 8.310 nan 0.000 0.488 21 A N 2.558 125.337 122.820 -0.068 0.000 1.917 21 A HA -0.224 4.089 4.320 -0.012 0.000 0.219 21 A C 1.810 179.453 177.584 0.098 0.000 1.182 21 A CA 1.928 54.006 52.037 0.067 0.000 0.633 21 A CB -0.520 18.591 19.000 0.185 0.000 0.819 21 A HN 0.368 nan 8.150 nan 0.000 0.448 22 D N -0.010 120.427 120.400 0.062 0.000 2.084 22 D HA -0.059 4.574 4.640 -0.012 0.000 0.194 22 D C 2.284 178.613 176.300 0.048 0.000 0.990 22 D CA 1.723 55.756 54.000 0.055 0.000 0.826 22 D CB -0.633 40.189 40.800 0.037 0.000 0.971 22 D HN 0.438 nan 8.370 nan 0.000 0.453 23 A N 0.772 123.614 122.820 0.038 0.000 1.902 23 A HA -0.134 4.179 4.320 -0.012 0.000 0.217 23 A C 2.408 180.017 177.584 0.042 0.000 1.181 23 A CA 0.926 52.980 52.037 0.029 0.000 0.623 23 A CB -0.797 18.210 19.000 0.013 0.000 0.818 23 A HN 0.204 nan 8.150 nan 0.000 0.443 24 I N -0.189 120.421 120.570 0.068 0.000 2.194 24 I HA -0.262 3.901 4.170 -0.012 0.000 0.246 24 I C 2.670 178.831 176.117 0.074 0.000 1.093 24 I CA 1.222 62.571 61.300 0.082 0.000 1.355 24 I CB -0.655 37.421 38.000 0.127 0.000 1.046 24 I HN 0.410 nan 8.210 nan 0.000 0.413 25 G N 0.383 109.231 108.800 0.080 0.000 2.421 25 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.216 25 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.216 25 G C 1.413 176.352 174.900 0.065 0.000 1.171 25 G CA 1.062 46.205 45.100 0.072 0.000 0.775 25 G HN 0.479 nan 8.290 nan 0.000 0.543 26 N N 0.026 118.759 118.700 0.056 0.000 2.084 26 N HA -0.156 4.577 4.740 -0.012 0.000 0.190 26 N C 1.831 177.368 175.510 0.046 0.000 1.030 26 N CA 1.171 54.252 53.050 0.051 0.000 0.849 26 N CB -0.135 38.372 38.487 0.034 0.000 1.012 26 N HN 0.107 nan 8.380 nan 0.000 0.423 27 D N 0.310 120.731 120.400 0.036 0.000 2.117 27 D HA -0.066 4.566 4.640 -0.012 0.000 0.197 27 D C 1.772 178.095 176.300 0.039 0.000 0.987 27 D CA 1.039 55.056 54.000 0.027 0.000 0.829 27 D CB -0.169 40.637 40.800 0.010 0.000 0.961 27 D HN 0.417 nan 8.370 nan 0.000 0.460 28 A N 0.158 123.006 122.820 0.047 0.000 1.897 28 A HA -0.037 4.276 4.320 -0.012 0.000 0.215 28 A C 2.513 180.145 177.584 0.079 0.000 1.181 28 A CA 0.689 52.759 52.037 0.055 0.000 0.620 28 A CB -0.674 18.357 19.000 0.053 0.000 0.821 28 A HN 0.299 nan 8.150 nan 0.000 0.443 29 L N -0.447 120.828 121.223 0.086 0.000 2.093 29 L HA -0.134 4.199 4.340 -0.012 0.000 0.208 29 L C 2.811 179.724 176.870 0.072 0.000 1.085 29 L CA 1.268 56.165 54.840 0.094 0.000 0.755 29 L CB -0.321 41.809 42.059 0.119 0.000 0.904 29 L HN 0.317 nan 8.230 nan 0.000 0.435 30 S N -0.325 115.414 115.700 0.065 0.000 2.368 30 S HA -0.160 4.302 4.470 -0.012 0.000 0.225 30 S C 2.032 176.676 174.600 0.073 0.000 1.030 30 S CA 1.189 59.422 58.200 0.056 0.000 0.999 30 S CB -0.172 63.053 63.200 0.042 0.000 0.844 30 S HN 0.374 nan 8.310 nan 0.000 0.459 31 R N 0.617 121.168 120.500 0.086 0.000 2.092 31 R HA 0.035 4.368 4.340 -0.012 0.000 0.231 31 R C 2.486 178.906 176.300 0.201 0.000 1.119 31 R CA 1.269 57.439 56.100 0.117 0.000 0.970 31 R CB -0.352 30.015 30.300 0.112 0.000 0.864 31 R HN 0.422 nan 8.270 nan 0.000 0.440 32 M N 1.291 121.011 119.600 0.200 0.000 2.080 32 M HA -0.153 4.320 4.480 -0.012 0.000 0.260 32 M C 2.158 178.621 176.300 0.270 0.000 1.068 32 M CA 1.850 57.312 55.300 0.271 0.000 1.109 32 M CB -0.091 32.609 32.600 0.167 0.000 1.342 32 M HN 0.199 nan 8.290 nan 0.000 0.405 33 I N -2.755 117.910 120.570 0.158 0.000 2.761 33 I HA -0.059 4.104 4.170 -0.012 0.000 0.261 33 I C 1.702 177.884 176.117 0.108 0.000 1.198 33 I CA 0.458 61.834 61.300 0.126 0.000 1.482 33 I CB -0.441 37.591 38.000 0.054 0.000 1.100 33 I HN 0.075 nan 8.210 nan 0.000 0.445 34 V N 0.832 120.802 119.914 0.093 0.000 2.500 34 V HA -0.058 4.054 4.120 -0.012 0.000 0.243 34 V C 2.448 178.551 176.094 0.015 0.000 1.039 34 V CA 1.224 63.554 62.300 0.050 0.000 1.053 34 V CB 0.552 32.397 31.823 0.037 0.000 0.695 34 V HN 0.323 nan 8.190 nan 0.000 0.463 35 V N -1.375 118.540 119.914 0.003 0.000 2.649 35 V HA -0.038 4.075 4.120 -0.012 0.000 0.248 35 V C 0.688 176.537 176.094 -0.408 0.000 1.054 35 V CA 1.112 63.283 62.300 -0.214 0.000 1.073 35 V CB -0.475 31.180 31.823 -0.279 0.000 0.699 35 V HN 0.627 nan 8.190 nan 0.000 0.463 36 Y N 0.252 120.592 120.300 0.067 0.000 2.562 36 Y HA 0.377 4.923 4.550 -0.008 0.000 0.363 36 Y C -1.796 174.147 175.900 0.072 0.000 0.991 36 Y CA -2.199 55.941 58.100 0.068 0.000 1.121 36 Y CB 0.576 39.086 38.460 0.082 0.000 1.159 36 Y HN 0.156 nan 8.280 nan 0.000 0.651 37 P HA -0.200 nan 4.420 nan 0.000 0.230 37 P C 1.201 178.570 177.300 0.114 0.000 1.158 37 P CA 1.127 64.293 63.100 0.111 0.000 0.769 37 P CB 0.400 32.136 31.700 0.060 0.000 0.807 38 Q N 0.637 120.511 119.800 0.123 0.000 2.291 38 Q HA -0.119 4.214 4.340 -0.012 0.000 0.206 38 Q C 1.503 177.576 176.000 0.122 0.000 0.976 38 Q CA 2.214 58.073 55.803 0.093 0.000 0.875 38 Q CB -2.082 26.707 28.738 0.084 0.000 0.927 38 Q HN 0.316 nan 8.270 nan 0.000 0.450 39 T N -1.239 113.435 114.554 0.200 0.000 3.007 39 T HA -0.013 4.330 4.350 -0.012 0.000 0.270 39 T C 1.522 176.427 174.700 0.342 0.000 1.107 39 T CA 0.862 63.141 62.100 0.297 0.000 1.118 39 T CB -0.081 68.970 68.868 0.305 0.000 0.889 39 T HN 0.361 nan 8.240 nan 0.000 0.506 40 K N 1.343 121.879 120.400 0.226 0.000 2.442 40 K HA -0.054 4.259 4.320 -0.012 0.000 0.198 40 K C 2.539 179.228 176.600 0.148 0.000 1.042 40 K CA 1.433 57.860 56.287 0.233 0.000 0.958 40 K CB -0.487 32.090 32.500 0.128 0.000 0.766 40 K HN 0.694 nan 8.250 nan 0.000 0.474 41 T N -1.190 113.365 114.554 0.001 0.000 2.778 41 T HA -0.211 4.132 4.350 -0.012 0.000 0.269 41 T C 1.581 176.080 174.700 -0.334 0.000 1.050 41 T CA 1.132 63.107 62.100 -0.208 0.000 1.137 41 T CB -0.416 68.222 68.868 -0.383 0.000 0.860 41 T HN 0.195 nan 8.240 nan 0.000 0.468 42 Y N 0.258 120.453 120.300 -0.175 0.000 2.544 42 Y HA 0.348 4.892 4.550 -0.011 0.000 0.286 42 Y C 0.998 176.491 175.900 -0.678 0.000 1.141 42 Y CA -0.440 57.372 58.100 -0.480 0.000 1.299 42 Y CB -0.135 37.914 38.460 -0.685 0.000 1.030 42 Y HN 0.278 nan 8.280 nan 0.000 0.543 43 F N -1.861 117.997 119.950 -0.153 0.000 2.735 43 F HA 0.163 4.682 4.527 -0.013 0.000 0.304 43 F C 1.878 177.405 175.800 -0.454 0.000 1.119 43 F CA -0.165 57.475 58.000 -0.600 0.000 1.280 43 F CB -0.289 38.211 39.000 -0.833 0.000 0.994 43 F HN -0.093 nan 8.300 nan 0.000 0.520 44 S N -0.409 115.275 115.700 -0.027 0.000 2.469 44 S HA -0.239 4.223 4.470 -0.012 0.000 0.238 44 S C 1.794 176.410 174.600 0.027 0.000 0.998 44 S CA 1.455 59.659 58.200 0.006 0.000 0.957 44 S CB -0.902 62.298 63.200 -0.001 0.000 0.764 44 S HN 0.616 nan 8.310 nan 0.000 0.514 45 H N -1.611 117.417 119.070 -0.070 0.000 2.556 45 H HA 0.159 4.708 4.556 -0.012 0.000 0.268 45 H C -0.591 174.849 175.328 0.186 0.000 0.996 45 H CA -0.247 55.807 56.048 0.009 0.000 1.157 45 H CB -0.539 29.198 29.762 -0.043 0.000 1.355 45 H HN 0.463 nan 8.280 nan 0.000 0.597 46 W N 2.280 123.317 121.300 -0.438 0.000 2.529 46 W HA 0.335 4.988 4.660 -0.010 0.000 0.321 46 W C -1.732 174.728 176.519 -0.098 0.000 1.047 46 W CA -3.066 54.080 57.345 -0.332 0.000 1.216 46 W CB 1.438 30.629 29.460 -0.448 0.000 1.357 46 W HN -0.028 nan 8.180 nan 0.000 0.489 47 P HA -0.080 nan 4.420 nan 0.000 0.224 47 P C 0.391 177.774 177.300 0.139 0.000 1.157 47 P CA 1.279 64.462 63.100 0.138 0.000 0.799 47 P CB 0.318 32.081 31.700 0.105 0.000 0.809 48 D N 0.511 121.017 120.400 0.177 0.000 3.179 48 D HA 0.064 4.697 4.640 -0.012 0.000 0.267 48 D C -0.002 176.404 176.300 0.176 0.000 1.348 48 D CA -0.752 53.324 54.000 0.126 0.000 0.897 48 D CB -0.438 40.396 40.800 0.057 0.000 1.062 48 D HN -0.087 nan 8.370 nan 0.000 0.494 49 V N 1.517 121.546 119.914 0.192 0.000 1.973 49 V HA 0.203 4.315 4.120 -0.012 0.000 0.255 49 V C 0.539 176.690 176.094 0.094 0.000 1.605 49 V CA 0.198 62.601 62.300 0.173 0.000 1.542 49 V CB -0.914 30.992 31.823 0.139 0.000 1.504 49 V HN 0.578 nan 8.190 nan 0.000 0.505 50 T N 0.995 115.595 114.554 0.077 0.000 2.933 50 T HA 0.546 4.889 4.350 -0.012 0.000 0.305 50 T C -3.187 171.536 174.700 0.038 0.000 1.092 50 T CA -2.287 59.842 62.100 0.048 0.000 1.008 50 T CB 2.503 71.393 68.868 0.037 0.000 1.102 50 T HN 0.107 nan 8.240 nan 0.000 0.469 51 P HA 0.160 nan 4.420 nan 0.000 0.263 51 P C 1.260 178.571 177.300 0.019 0.000 1.175 51 P CA 1.282 64.399 63.100 0.028 0.000 0.761 51 P CB -0.093 31.621 31.700 0.023 0.000 0.794 52 G N 1.810 110.621 108.800 0.018 0.000 2.212 52 G HA2 -0.286 3.666 3.960 -0.012 0.000 0.267 52 G HA3 -0.286 3.666 3.960 -0.012 0.000 0.267 52 G C 0.450 175.346 174.900 -0.007 0.000 1.002 52 G CA 0.610 45.714 45.100 0.007 0.000 0.729 52 G HN 0.906 nan 8.290 nan 0.000 0.517 53 S N -0.350 115.346 115.700 -0.007 0.000 2.608 53 S HA 0.557 5.019 4.470 -0.012 0.000 0.261 53 S C -0.472 174.080 174.600 -0.080 0.000 1.314 53 S CA -0.412 57.767 58.200 -0.036 0.000 0.992 53 S CB 1.790 64.979 63.200 -0.018 0.000 0.935 53 S HN -0.023 nan 8.310 nan 0.000 0.564 54 P HA -0.076 nan 4.420 nan 0.000 0.216 54 P C 0.931 178.061 177.300 -0.283 0.000 1.150 54 P CA 1.559 64.539 63.100 -0.200 0.000 0.837 54 P CB -0.136 31.408 31.700 -0.260 0.000 0.786 55 H N -1.645 117.176 119.070 -0.414 0.000 2.395 55 H HA -0.016 4.533 4.556 -0.012 0.000 0.299 55 H C 1.876 176.882 175.328 -0.537 0.000 1.070 55 H CA 0.561 56.120 56.048 -0.815 0.000 1.356 55 H CB -0.191 28.498 29.762 -1.788 0.000 1.401 55 H HN -0.019 nan 8.280 nan 0.000 0.524 56 I N 0.821 121.325 120.570 -0.110 0.000 2.315 56 I HA -0.217 3.946 4.170 -0.012 0.000 0.248 56 I C 2.277 178.455 176.117 0.102 0.000 1.117 56 I CA 1.316 62.681 61.300 0.108 0.000 1.404 56 I CB -0.599 37.452 38.000 0.085 0.000 1.071 56 I HN 0.223 nan 8.210 nan 0.000 0.419 57 K N 1.150 121.564 120.400 0.023 0.000 2.001 57 K HA -0.087 4.226 4.320 -0.012 0.000 0.208 57 K C 2.221 178.849 176.600 0.047 0.000 1.048 57 K CA 1.527 57.830 56.287 0.025 0.000 0.932 57 K CB -0.108 32.385 32.500 -0.011 0.000 0.715 57 K HN 0.213 nan 8.250 nan 0.000 0.437 58 A N -0.049 122.787 122.820 0.028 0.000 1.972 58 A HA -0.210 4.103 4.320 -0.012 0.000 0.219 58 A C 1.939 179.613 177.584 0.151 0.000 1.169 58 A CA 1.941 54.013 52.037 0.057 0.000 0.635 58 A CB -0.825 18.183 19.000 0.013 0.000 0.810 58 A HN 0.539 nan 8.150 nan 0.000 0.446 59 H N -0.457 118.684 119.070 0.118 0.000 2.395 59 H HA 0.065 4.613 4.556 -0.013 0.000 0.299 59 H C 2.146 177.590 175.328 0.193 0.000 1.070 59 H CA 1.450 57.639 56.048 0.237 0.000 1.356 59 H CB -0.523 29.506 29.762 0.445 0.000 1.401 59 H HN 0.325 nan 8.280 nan 0.000 0.524 60 G N 0.653 109.510 108.800 0.094 0.000 2.462 60 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.220 60 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.220 60 G C 1.594 176.500 174.900 0.009 0.000 1.121 60 G CA 0.584 45.702 45.100 0.029 0.000 0.758 60 G HN 0.363 nan 8.290 nan 0.000 0.559 61 K N 0.462 120.879 120.400 0.029 0.000 2.057 61 K HA -0.074 4.239 4.320 -0.012 0.000 0.207 61 K C 2.543 179.159 176.600 0.027 0.000 1.049 61 K CA 1.209 57.520 56.287 0.041 0.000 0.931 61 K CB -0.157 32.373 32.500 0.050 0.000 0.714 61 K HN 0.276 nan 8.250 nan 0.000 0.440 62 K N 0.568 120.961 120.400 -0.012 0.000 2.057 62 K HA -0.070 4.242 4.320 -0.012 0.000 0.206 62 K C 2.211 178.787 176.600 -0.039 0.000 1.050 62 K CA 1.045 57.327 56.287 -0.009 0.000 0.935 62 K CB -0.187 32.324 32.500 0.018 0.000 0.715 62 K HN -0.071 nan 8.250 nan 0.000 0.439 63 V N 1.703 121.540 119.914 -0.128 0.000 2.261 63 V HA -0.243 3.870 4.120 -0.012 0.000 0.246 63 V C 2.303 178.391 176.094 -0.010 0.000 1.047 63 V CA 1.558 63.815 62.300 -0.072 0.000 1.015 63 V CB -0.338 31.436 31.823 -0.083 0.000 0.642 63 V HN 0.329 nan 8.190 nan 0.000 0.446 64 M N 0.485 120.107 119.600 0.037 0.000 2.374 64 M HA 0.014 4.487 4.480 -0.012 0.000 0.264 64 M C 2.227 178.592 176.300 0.108 0.000 1.067 64 M CA 1.460 56.824 55.300 0.108 0.000 1.103 64 M CB -1.861 30.866 32.600 0.212 0.000 1.402 64 M HN 0.433 nan 8.290 nan 0.000 0.444 65 G N 0.076 108.925 108.800 0.080 0.000 2.422 65 G HA2 -0.121 3.832 3.960 -0.012 0.000 0.218 65 G HA3 -0.121 3.832 3.960 -0.012 0.000 0.218 65 G C 1.590 176.498 174.900 0.013 0.000 1.146 65 G CA 0.975 46.117 45.100 0.070 0.000 0.769 65 G HN 0.540 nan 8.290 nan 0.000 0.547 66 G N 0.776 109.569 108.800 -0.012 0.000 2.422 66 G HA2 -0.096 3.857 3.960 -0.012 0.000 0.218 66 G HA3 -0.096 3.857 3.960 -0.012 0.000 0.218 66 G C 1.629 176.463 174.900 -0.110 0.000 1.140 66 G CA 0.614 45.685 45.100 -0.049 0.000 0.775 66 G HN 0.323 nan 8.290 nan 0.000 0.545 67 I N 1.677 122.164 120.570 -0.139 0.000 2.286 67 I HA -0.064 4.098 4.170 -0.012 0.000 0.245 67 I C 3.223 179.075 176.117 -0.442 0.000 1.104 67 I CA 1.165 62.321 61.300 -0.239 0.000 1.397 67 I CB -1.123 36.738 38.000 -0.232 0.000 1.072 67 I HN 0.253 nan 8.210 nan 0.000 0.417 68 A N 0.931 123.478 122.820 -0.455 0.000 1.933 68 A HA -0.226 4.087 4.320 -0.012 0.000 0.218 68 A C 2.315 179.767 177.584 -0.220 0.000 1.175 68 A CA 1.476 53.241 52.037 -0.453 0.000 0.628 68 A CB -0.880 18.172 19.000 0.087 0.000 0.814 68 A HN 0.378 nan 8.150 nan 0.000 0.444 69 L N -0.082 121.073 121.223 -0.114 0.000 1.989 69 L HA -0.123 4.210 4.340 -0.012 0.000 0.211 69 L C 2.682 179.510 176.870 -0.069 0.000 1.071 69 L CA 2.469 57.271 54.840 -0.063 0.000 0.749 69 L CB -0.892 41.142 42.059 -0.041 0.000 0.890 69 L HN 0.338 nan 8.230 nan 0.000 0.431 70 A N -1.157 121.614 122.820 -0.081 0.000 1.940 70 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 70 A C 2.260 179.915 177.584 0.118 0.000 1.176 70 A CA 2.077 54.105 52.037 -0.014 0.000 0.631 70 A CB -1.171 17.775 19.000 -0.090 0.000 0.814 70 A HN 0.361 nan 8.150 nan 0.000 0.446 71 V N 0.820 120.720 119.914 -0.023 0.000 2.343 71 V HA -0.240 3.873 4.120 -0.012 0.000 0.247 71 V C 2.992 179.033 176.094 -0.088 0.000 1.051 71 V CA 2.357 64.552 62.300 -0.176 0.000 1.036 71 V CB -0.933 30.570 31.823 -0.533 0.000 0.654 71 V HN 0.833 nan 8.190 nan 0.000 0.451 72 S N -0.347 115.308 115.700 -0.074 0.000 2.423 72 S HA -0.130 4.333 4.470 -0.012 0.000 0.231 72 S C 1.520 176.115 174.600 -0.008 0.000 1.014 72 S CA 0.862 59.047 58.200 -0.026 0.000 0.965 72 S CB -0.219 62.975 63.200 -0.011 0.000 0.785 72 S HN 0.472 nan 8.310 nan 0.000 0.495 73 K N 1.006 121.405 120.400 -0.001 0.000 2.570 73 K HA 0.407 4.719 4.320 -0.012 0.000 0.210 73 K C 1.030 177.645 176.600 0.027 0.000 1.048 73 K CA -0.170 56.120 56.287 0.005 0.000 1.167 73 K CB -0.397 32.097 32.500 -0.010 0.000 0.892 73 K HN 0.505 nan 8.250 nan 0.000 0.480 74 I N 0.854 121.457 120.570 0.054 0.000 2.756 74 I HA -0.199 3.964 4.170 -0.012 0.000 0.262 74 I C 0.616 176.770 176.117 0.061 0.000 1.225 74 I CA 1.192 62.557 61.300 0.109 0.000 1.472 74 I CB 0.360 38.431 38.000 0.120 0.000 1.094 74 I HN 0.063 nan 8.210 nan 0.000 0.454 75 D N 0.517 120.935 120.400 0.030 0.000 2.317 75 D HA -0.065 4.568 4.640 -0.012 0.000 0.211 75 D C 0.162 176.469 176.300 0.012 0.000 0.966 75 D CA 0.888 54.900 54.000 0.020 0.000 0.876 75 D CB 0.077 40.884 40.800 0.011 0.000 0.927 75 D HN 0.324 nan 8.370 nan 0.000 0.519 76 D N -0.037 120.368 120.400 0.007 0.000 2.527 76 D HA 0.099 4.732 4.640 -0.012 0.000 0.242 76 D C 0.944 177.235 176.300 -0.016 0.000 1.285 76 D CA -0.249 53.748 54.000 -0.004 0.000 0.886 76 D CB 0.160 40.958 40.800 -0.005 0.000 1.402 76 D HN -0.126 nan 8.370 nan 0.000 0.528 77 L N 1.766 122.972 121.223 -0.028 0.000 2.201 77 L HA -0.026 4.307 4.340 -0.012 0.000 0.212 77 L C 2.459 179.291 176.870 -0.063 0.000 1.105 77 L CA 0.778 55.582 54.840 -0.060 0.000 0.775 77 L CB -0.084 41.911 42.059 -0.107 0.000 0.913 77 L HN 0.288 nan 8.230 nan 0.000 0.440 78 K N 0.061 120.433 120.400 -0.047 0.000 1.991 78 K HA -0.190 4.122 4.320 -0.012 0.000 0.212 78 K C 2.022 178.605 176.600 -0.028 0.000 1.049 78 K CA 2.124 58.388 56.287 -0.038 0.000 0.932 78 K CB -0.153 32.333 32.500 -0.024 0.000 0.717 78 K HN 0.152 nan 8.250 nan 0.000 0.441 79 T N 0.126 114.667 114.554 -0.020 0.000 2.684 79 T HA -0.119 4.223 4.350 -0.012 0.000 0.267 79 T C 1.811 176.500 174.700 -0.018 0.000 1.036 79 T CA 1.451 63.542 62.100 -0.015 0.000 1.148 79 T CB -0.763 68.099 68.868 -0.010 0.000 0.863 79 T HN 0.570 nan 8.240 nan 0.000 0.436 80 G N 1.397 110.183 108.800 -0.024 0.000 2.476 80 G HA2 -0.148 3.805 3.960 -0.012 0.000 0.218 80 G HA3 -0.148 3.805 3.960 -0.012 0.000 0.218 80 G C 1.123 176.002 174.900 -0.034 0.000 1.164 80 G CA 0.635 45.719 45.100 -0.026 0.000 0.768 80 G HN 0.514 nan 8.290 nan 0.000 0.560 81 L N 0.006 121.198 121.223 -0.050 0.000 2.741 81 L HA 0.381 4.714 4.340 -0.012 0.000 0.237 81 L C 2.142 178.994 176.870 -0.030 0.000 1.178 81 L CA -0.327 54.479 54.840 -0.057 0.000 0.973 81 L CB 0.251 42.243 42.059 -0.112 0.000 1.255 81 L HN 0.182 nan 8.230 nan 0.000 0.498 82 M N 0.277 119.868 119.600 -0.015 0.000 2.159 82 M HA -0.189 4.284 4.480 -0.012 0.000 0.263 82 M C 2.023 178.332 176.300 0.014 0.000 1.063 82 M CA 1.943 57.244 55.300 0.001 0.000 1.110 82 M CB 0.003 32.602 32.600 -0.001 0.000 1.374 82 M HN 0.218 nan 8.290 nan 0.000 0.411 83 E N -0.240 119.968 120.200 0.013 0.000 2.072 83 E HA -0.160 4.183 4.350 -0.012 0.000 0.191 83 E C 2.074 178.703 176.600 0.048 0.000 0.985 83 E CA 1.375 57.789 56.400 0.024 0.000 0.801 83 E CB -0.300 29.412 29.700 0.020 0.000 0.750 83 E HN 0.537 nan 8.360 nan 0.000 0.452 84 L N 0.780 122.035 121.223 0.053 0.000 2.141 84 L HA -0.158 4.175 4.340 -0.012 0.000 0.209 84 L C 2.727 179.702 176.870 0.176 0.000 1.094 84 L CA 0.721 55.630 54.840 0.116 0.000 0.763 84 L CB -0.370 41.722 42.059 0.055 0.000 0.908 84 L HN 0.140 nan 8.230 nan 0.000 0.437 85 S N -0.064 115.688 115.700 0.086 0.000 2.356 85 S HA -0.240 4.223 4.470 -0.012 0.000 0.223 85 S C 1.884 176.552 174.600 0.112 0.000 1.032 85 S CA 1.639 59.914 58.200 0.126 0.000 1.005 85 S CB -0.048 63.206 63.200 0.090 0.000 0.867 85 S HN 0.355 nan 8.310 nan 0.000 0.449 86 E N 1.003 121.238 120.200 0.059 0.000 2.118 86 E HA -0.173 4.170 4.350 -0.012 0.000 0.195 86 E C 2.058 178.673 176.600 0.025 0.000 0.992 86 E CA 1.576 57.988 56.400 0.021 0.000 0.804 86 E CB -0.420 29.289 29.700 0.014 0.000 0.741 86 E HN 0.641 nan 8.360 nan 0.000 0.458 87 Q N -1.029 118.804 119.800 0.055 0.000 2.079 87 Q HA -0.149 4.183 4.340 -0.012 0.000 0.200 87 Q C 1.651 177.604 176.000 -0.080 0.000 0.974 87 Q CA 1.856 57.656 55.803 -0.007 0.000 0.840 87 Q CB -0.217 28.507 28.738 -0.022 0.000 0.898 87 Q HN 0.476 nan 8.270 nan 0.000 0.430 88 H N -0.817 118.255 119.070 0.003 0.000 2.428 88 H HA 0.149 4.699 4.556 -0.009 0.000 0.296 88 H C 1.628 176.851 175.328 -0.175 0.000 1.062 88 H CA 1.183 57.251 56.048 0.034 0.000 1.350 88 H CB -0.088 29.845 29.762 0.284 0.000 1.403 88 H HN 0.415 nan 8.280 nan 0.000 0.533 89 A N -0.002 122.610 122.820 -0.347 0.000 1.832 89 A HA -0.189 4.124 4.320 -0.012 0.000 0.214 89 A C 2.101 179.497 177.584 -0.313 0.000 1.200 89 A CA 1.661 53.215 52.037 -0.806 0.000 0.610 89 A CB -0.910 17.620 19.000 -0.783 0.000 0.842 89 A HN 0.527 nan 8.150 nan 0.000 0.444 90 Y N -0.587 119.568 120.300 -0.243 0.000 2.343 90 Y HA 0.105 4.646 4.550 -0.014 0.000 0.294 90 Y C 2.303 178.124 175.900 -0.132 0.000 1.122 90 Y CA 1.760 59.764 58.100 -0.160 0.000 1.173 90 Y CB 0.115 38.505 38.460 -0.117 0.000 1.077 90 Y HN 0.216 nan 8.280 nan 0.000 0.542 91 K N 0.592 120.903 120.400 -0.147 0.000 2.076 91 K HA 0.043 4.356 4.320 -0.012 0.000 0.204 91 K C 1.546 177.986 176.600 -0.267 0.000 1.051 91 K CA 1.768 57.922 56.287 -0.222 0.000 0.949 91 K CB -0.373 32.062 32.500 -0.107 0.000 0.726 91 K HN 0.448 nan 8.250 nan 0.000 0.443 92 L N -0.344 120.740 121.223 -0.232 0.000 2.515 92 L HA 0.217 4.550 4.340 -0.012 0.000 0.223 92 L C 0.111 176.905 176.870 -0.128 0.000 1.079 92 L CA -0.226 54.481 54.840 -0.221 0.000 0.857 92 L CB 0.087 41.969 42.059 -0.296 0.000 1.050 92 L HN 0.049 nan 8.230 nan 0.000 0.476 93 R N 0.571 120.997 120.500 -0.123 0.000 3.416 93 R HA -0.132 4.201 4.340 -0.012 0.000 0.263 93 R C -0.609 175.756 176.300 0.108 0.000 1.053 93 R CA 0.182 56.264 56.100 -0.030 0.000 0.705 93 R CB -2.629 27.644 30.300 -0.045 0.000 1.124 93 R HN 0.113 nan 8.270 nan 0.000 0.444 94 V N 1.681 121.618 119.914 0.038 0.000 2.427 94 V HA 0.033 4.145 4.120 -0.012 0.000 0.268 94 V C 1.015 177.048 176.094 -0.102 0.000 1.046 94 V CA -0.565 61.580 62.300 -0.258 0.000 0.970 94 V CB 1.458 33.042 31.823 -0.399 0.000 1.001 94 V HN 0.139 nan 8.190 nan 0.000 0.476 95 D N 7.562 127.914 120.400 -0.080 0.000 2.487 95 D HA 0.057 4.690 4.640 -0.012 0.000 0.243 95 D C -1.566 174.435 176.300 -0.499 0.000 1.154 95 D CA -1.589 52.328 54.000 -0.138 0.000 0.876 95 D CB 1.798 42.594 40.800 -0.006 0.000 1.161 95 D HN 0.240 nan 8.370 nan 0.000 0.478 96 P HA -0.083 nan 4.420 nan 0.000 0.223 96 P C 0.925 177.866 177.300 -0.599 0.000 1.144 96 P CA 1.286 63.841 63.100 -0.908 0.000 0.783 96 P CB 0.128 31.515 31.700 -0.521 0.000 0.771 97 A N 0.023 122.631 122.820 -0.353 0.000 2.032 97 A HA -0.247 4.066 4.320 -0.012 0.000 0.221 97 A C 2.059 179.508 177.584 -0.226 0.000 1.165 97 A CA 1.685 53.593 52.037 -0.214 0.000 0.645 97 A CB -1.206 17.717 19.000 -0.128 0.000 0.807 97 A HN 0.219 nan 8.150 nan 0.000 0.453 98 N N -0.904 117.587 118.700 -0.349 0.000 2.409 98 N HA -0.064 4.669 4.740 -0.012 0.000 0.179 98 N C 1.086 176.495 175.510 -0.168 0.000 1.032 98 N CA 0.978 53.877 53.050 -0.251 0.000 0.898 98 N CB -0.333 38.005 38.487 -0.249 0.000 0.971 98 N HN 0.475 nan 8.380 nan 0.000 0.441 99 F N 2.089 121.967 119.950 -0.121 0.000 2.216 99 F HA -0.031 4.480 4.527 -0.026 0.000 0.300 99 F C 2.235 177.975 175.800 -0.101 0.000 1.085 99 F CA 0.579 58.505 58.000 -0.123 0.000 1.326 99 F CB -0.470 38.435 39.000 -0.158 0.000 1.027 99 F HN -0.050 nan 8.300 nan 0.000 0.497 100 K N 0.213 120.640 120.400 0.045 0.000 2.097 100 K HA -0.090 4.223 4.320 -0.012 0.000 0.205 100 K C 2.157 178.740 176.600 -0.029 0.000 1.050 100 K CA 1.251 57.545 56.287 0.012 0.000 0.938 100 K CB -0.388 32.099 32.500 -0.020 0.000 0.718 100 K HN 0.289 nan 8.250 nan 0.000 0.442 101 I N 1.013 121.510 120.570 -0.120 0.000 2.142 101 I HA -0.276 3.887 4.170 -0.012 0.000 0.240 101 I C 2.409 178.426 176.117 -0.167 0.000 1.078 101 I CA 0.778 61.893 61.300 -0.309 0.000 1.343 101 I CB -0.248 37.471 38.000 -0.468 0.000 1.046 101 I HN 0.084 nan 8.210 nan 0.000 0.405 102 L N 1.333 122.528 121.223 -0.047 0.000 2.083 102 L HA -0.189 4.144 4.340 -0.012 0.000 0.209 102 L C 2.111 179.005 176.870 0.040 0.000 1.083 102 L CA 1.862 56.718 54.840 0.027 0.000 0.752 102 L CB -0.971 41.142 42.059 0.089 0.000 0.899 102 L HN 0.203 nan 8.230 nan 0.000 0.433 103 N N -0.803 117.927 118.700 0.050 0.000 2.069 103 N HA -0.261 4.472 4.740 -0.012 0.000 0.191 103 N C 1.908 177.469 175.510 0.085 0.000 1.031 103 N CA 1.671 54.756 53.050 0.058 0.000 0.852 103 N CB -0.616 37.907 38.487 0.060 0.000 1.018 103 N HN 0.581 nan 8.380 nan 0.000 0.423 104 H N 0.369 119.447 119.070 0.014 0.000 2.353 104 H HA -0.032 4.516 4.556 -0.013 0.000 0.298 104 H C 1.929 177.287 175.328 0.049 0.000 1.103 104 H CA 1.882 57.957 56.048 0.046 0.000 1.293 104 H CB -0.415 29.375 29.762 0.047 0.000 1.372 104 H HN 0.188 nan 8.280 nan 0.000 0.501 105 C N -0.223 119.068 119.300 -0.014 0.000 2.446 105 C HA -0.041 4.412 4.460 -0.012 0.000 0.277 105 C C 2.926 177.874 174.990 -0.071 0.000 1.275 105 C CA 0.870 59.866 59.018 -0.037 0.000 1.727 105 C CB -1.013 26.772 27.740 0.075 0.000 2.010 105 C HN 0.595 nan 8.230 nan 0.000 0.486 106 I N 0.845 121.395 120.570 -0.034 0.000 2.264 106 I HA -0.225 3.938 4.170 -0.012 0.000 0.248 106 I C 2.321 178.359 176.117 -0.132 0.000 1.111 106 I CA 1.488 62.764 61.300 -0.040 0.000 1.382 106 I CB -0.339 37.667 38.000 0.012 0.000 1.060 106 I HN 0.358 nan 8.210 nan 0.000 0.418 107 L N -0.481 120.638 121.223 -0.173 0.000 2.056 107 L HA -0.160 4.172 4.340 -0.012 0.000 0.207 107 L C 2.572 179.197 176.870 -0.408 0.000 1.078 107 L CA 0.852 55.501 54.840 -0.317 0.000 0.749 107 L CB -0.655 41.311 42.059 -0.156 0.000 0.901 107 L HN 0.076 nan 8.230 nan 0.000 0.433 108 V N -0.544 119.183 119.914 -0.311 0.000 2.343 108 V HA -0.228 3.885 4.120 -0.012 0.000 0.247 108 V C 2.448 178.433 176.094 -0.182 0.000 1.051 108 V CA 1.358 63.514 62.300 -0.239 0.000 1.036 108 V CB -0.135 31.546 31.823 -0.236 0.000 0.654 108 V HN 0.182 nan 8.190 nan 0.000 0.451 109 V N -0.089 119.732 119.914 -0.155 0.000 2.261 109 V HA -0.248 3.865 4.120 -0.012 0.000 0.246 109 V C 2.170 178.194 176.094 -0.116 0.000 1.047 109 V CA 2.290 64.532 62.300 -0.097 0.000 1.015 109 V CB -0.448 31.351 31.823 -0.041 0.000 0.642 109 V HN 0.437 nan 8.190 nan 0.000 0.446 110 I N -0.243 120.211 120.570 -0.194 0.000 2.286 110 I HA -0.233 3.930 4.170 -0.012 0.000 0.248 110 I C 2.694 178.659 176.117 -0.253 0.000 1.115 110 I CA 1.658 62.853 61.300 -0.175 0.000 1.392 110 I CB -0.455 37.321 38.000 -0.374 0.000 1.065 110 I HN 0.264 nan 8.210 nan 0.000 0.418 111 S N 0.278 115.713 115.700 -0.441 0.000 2.370 111 S HA -0.223 4.240 4.470 -0.012 0.000 0.226 111 S C 2.229 176.807 174.600 -0.037 0.000 1.033 111 S CA 2.278 60.398 58.200 -0.134 0.000 1.011 111 S CB -0.466 62.728 63.200 -0.010 0.000 0.852 111 S HN 0.670 nan 8.310 nan 0.000 0.457 112 T N -0.703 113.803 114.554 -0.080 0.000 2.821 112 T HA 0.023 4.366 4.350 -0.012 0.000 0.267 112 T C 1.726 176.350 174.700 -0.128 0.000 1.046 112 T CA 1.284 63.340 62.100 -0.074 0.000 1.139 112 T CB -0.291 68.533 68.868 -0.074 0.000 0.871 112 T HN 0.415 nan 8.240 nan 0.000 0.454 113 M N -0.550 118.935 119.600 -0.192 0.000 2.534 113 M HA 0.359 4.831 4.480 -0.012 0.000 0.263 113 M C -0.090 175.741 176.300 -0.781 0.000 1.152 113 M CA 0.565 55.580 55.300 -0.475 0.000 1.145 113 M CB 0.622 32.886 32.600 -0.560 0.000 1.333 113 M HN 0.166 nan 8.290 nan 0.000 0.477 114 F N -0.004 119.921 119.950 -0.041 0.000 2.564 114 F HA 0.322 4.842 4.527 -0.012 0.000 0.329 114 F C -1.827 174.010 175.800 0.061 0.000 1.458 114 F CA -1.813 56.187 58.000 -0.001 0.000 1.117 114 F CB 0.028 39.022 39.000 -0.010 0.000 1.383 114 F HN -0.103 nan 8.300 nan 0.000 0.571 115 P HA -0.176 nan 4.420 nan 0.000 0.220 115 P C 1.244 178.649 177.300 0.173 0.000 1.148 115 P CA 1.424 64.625 63.100 0.168 0.000 0.803 115 P CB 0.404 32.156 31.700 0.087 0.000 0.782 116 K N -0.052 120.436 120.400 0.146 0.000 2.116 116 K HA -0.083 4.229 4.320 -0.012 0.000 0.203 116 K C 1.980 178.659 176.600 0.132 0.000 1.052 116 K CA 1.179 57.536 56.287 0.116 0.000 0.952 116 K CB -0.049 32.503 32.500 0.087 0.000 0.729 116 K HN 0.132 nan 8.250 nan 0.000 0.446 117 E N -0.084 120.227 120.200 0.184 0.000 2.230 117 E HA -0.076 4.267 4.350 -0.012 0.000 0.192 117 E C 0.251 176.971 176.600 0.201 0.000 0.987 117 E CA 0.362 56.856 56.400 0.157 0.000 0.841 117 E CB 0.051 29.835 29.700 0.139 0.000 0.783 117 E HN 0.060 nan 8.360 nan 0.000 0.481 118 F N 2.799 122.797 119.950 0.079 0.000 2.669 118 F HA 0.116 4.634 4.527 -0.015 0.000 0.353 118 F C 0.246 176.092 175.800 0.077 0.000 1.192 118 F CA -0.732 57.309 58.000 0.068 0.000 1.317 118 F CB -0.909 38.131 39.000 0.067 0.000 1.652 118 F HN -0.200 nan 8.300 nan 0.000 0.608 119 T N 0.992 115.490 114.554 -0.094 0.000 2.802 119 T HA 0.140 4.483 4.350 -0.012 0.000 0.305 119 T C -1.545 173.015 174.700 -0.233 0.000 1.053 119 T CA -1.265 60.765 62.100 -0.118 0.000 1.058 119 T CB 0.858 69.696 68.868 -0.051 0.000 0.988 119 T HN 0.145 nan 8.240 nan 0.000 0.539 120 P HA -0.061 nan 4.420 nan 0.000 0.216 120 P C 1.284 178.505 177.300 -0.133 0.000 1.150 120 P CA 1.027 64.039 63.100 -0.147 0.000 0.837 120 P CB 0.027 31.670 31.700 -0.095 0.000 0.786 121 E N -0.400 119.745 120.200 -0.092 0.000 2.110 121 E HA -0.123 4.220 4.350 -0.012 0.000 0.193 121 E C 2.144 178.717 176.600 -0.045 0.000 0.988 121 E CA 1.439 57.804 56.400 -0.058 0.000 0.804 121 E CB -0.976 28.701 29.700 -0.037 0.000 0.745 121 E HN 0.143 nan 8.360 nan 0.000 0.458 122 A N 0.258 123.038 122.820 -0.067 0.000 1.902 122 A HA -0.252 4.061 4.320 -0.012 0.000 0.217 122 A C 2.033 179.628 177.584 0.019 0.000 1.181 122 A CA 1.912 53.938 52.037 -0.018 0.000 0.623 122 A CB -0.813 18.192 19.000 0.008 0.000 0.818 122 A HN 0.463 nan 8.150 nan 0.000 0.443 123 H N -1.342 117.527 119.070 -0.335 0.000 2.293 123 H HA -0.091 4.457 4.556 -0.014 0.000 0.300 123 H C 2.118 177.430 175.328 -0.026 0.000 1.082 123 H CA 1.528 57.398 56.048 -0.297 0.000 1.308 123 H CB 0.016 29.396 29.762 -0.636 0.000 1.375 123 H HN 0.218 nan 8.280 nan 0.000 0.495 124 V N -0.044 119.889 119.914 0.031 0.000 2.407 124 V HA -0.214 3.899 4.120 -0.012 0.000 0.248 124 V C 2.230 178.373 176.094 0.082 0.000 1.055 124 V CA 2.224 64.528 62.300 0.007 0.000 1.049 124 V CB -0.334 31.455 31.823 -0.058 0.000 0.662 124 V HN 0.457 nan 8.190 nan 0.000 0.455 125 S N -0.104 115.642 115.700 0.076 0.000 2.368 125 S HA -0.124 4.339 4.470 -0.012 0.000 0.224 125 S C 1.709 176.401 174.600 0.154 0.000 1.029 125 S CA 1.739 59.992 58.200 0.089 0.000 0.988 125 S CB -0.352 62.877 63.200 0.047 0.000 0.838 125 S HN 0.539 nan 8.310 nan 0.000 0.462 126 L N 1.940 123.282 121.223 0.198 0.000 2.156 126 L HA -0.025 4.308 4.340 -0.012 0.000 0.208 126 L C 1.738 178.797 176.870 0.315 0.000 1.095 126 L CA 1.670 56.672 54.840 0.269 0.000 0.770 126 L CB -0.610 41.632 42.059 0.305 0.000 0.914 126 L HN 0.131 nan 8.230 nan 0.000 0.439 127 D N -0.548 120.027 120.400 0.292 0.000 2.097 127 D HA -0.207 4.425 4.640 -0.012 0.000 0.195 127 D C 2.114 178.515 176.300 0.168 0.000 0.989 127 D CA 1.442 55.591 54.000 0.247 0.000 0.827 127 D CB 0.092 41.059 40.800 0.278 0.000 0.966 127 D HN 0.293 nan 8.370 nan 0.000 0.456 128 K N -0.740 119.751 120.400 0.152 0.000 2.057 128 K HA -0.146 4.167 4.320 -0.012 0.000 0.207 128 K C 2.084 178.757 176.600 0.122 0.000 1.049 128 K CA 0.990 57.342 56.287 0.109 0.000 0.931 128 K CB -0.373 32.182 32.500 0.092 0.000 0.714 128 K HN 0.199 nan 8.250 nan 0.000 0.440 129 F N 1.894 121.854 119.950 0.017 0.000 2.095 129 F HA -0.186 4.338 4.527 -0.005 0.000 0.298 129 F C 1.739 177.521 175.800 -0.030 0.000 1.104 129 F CA 1.420 59.412 58.000 -0.013 0.000 1.232 129 F CB -0.236 38.756 39.000 -0.014 0.000 0.987 129 F HN -0.106 nan 8.300 nan 0.000 0.475 130 L N -0.724 120.470 121.223 -0.047 0.000 2.141 130 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 130 L C 2.491 179.259 176.870 -0.172 0.000 1.094 130 L CA 1.168 55.890 54.840 -0.197 0.000 0.763 130 L CB -0.802 41.262 42.059 0.009 0.000 0.908 130 L HN 0.096 nan 8.230 nan 0.000 0.437 131 S N 0.031 115.688 115.700 -0.071 0.000 2.382 131 S HA -0.111 4.352 4.470 -0.012 0.000 0.228 131 S C 2.010 176.539 174.600 -0.118 0.000 1.027 131 S CA 1.187 59.350 58.200 -0.062 0.000 0.991 131 S CB -0.391 62.802 63.200 -0.011 0.000 0.823 131 S HN 0.612 nan 8.310 nan 0.000 0.469 132 G N 1.220 109.927 108.800 -0.155 0.000 2.402 132 G HA2 -0.129 3.823 3.960 -0.012 0.000 0.216 132 G HA3 -0.129 3.823 3.960 -0.012 0.000 0.216 132 G C 1.444 176.179 174.900 -0.275 0.000 1.162 132 G CA 0.813 45.805 45.100 -0.180 0.000 0.777 132 G HN 0.410 nan 8.290 nan 0.000 0.539 133 V N 1.699 121.348 119.914 -0.442 0.000 2.332 133 V HA -0.206 3.907 4.120 -0.012 0.000 0.248 133 V C 3.342 179.197 176.094 -0.398 0.000 1.055 133 V CA 2.131 64.147 62.300 -0.472 0.000 1.038 133 V CB -0.906 30.548 31.823 -0.614 0.000 0.651 133 V HN 0.477 nan 8.190 nan 0.000 0.450 134 A N -0.162 122.465 122.820 -0.323 0.000 1.902 134 A HA -0.206 4.107 4.320 -0.012 0.000 0.217 134 A C 2.169 179.650 177.584 -0.171 0.000 1.181 134 A CA 2.166 54.046 52.037 -0.263 0.000 0.623 134 A CB -0.565 18.398 19.000 -0.062 0.000 0.818 134 A HN 0.501 nan 8.150 nan 0.000 0.443 135 L N -0.415 120.727 121.223 -0.135 0.000 2.093 135 L HA 0.017 4.350 4.340 -0.012 0.000 0.208 135 L C 2.531 179.341 176.870 -0.099 0.000 1.085 135 L CA 2.214 56.999 54.840 -0.091 0.000 0.755 135 L CB -0.698 41.316 42.059 -0.074 0.000 0.904 135 L HN 0.296 nan 8.230 nan 0.000 0.435 136 A N -0.411 122.322 122.820 -0.144 0.000 1.930 136 A HA -0.095 4.218 4.320 -0.012 0.000 0.217 136 A C 2.226 179.740 177.584 -0.116 0.000 1.175 136 A CA 1.729 53.693 52.037 -0.121 0.000 0.627 136 A CB -0.880 18.030 19.000 -0.150 0.000 0.815 136 A HN 0.508 nan 8.150 nan 0.000 0.443 137 L N -0.886 120.200 121.223 -0.228 0.000 2.275 137 L HA -0.125 4.208 4.340 -0.012 0.000 0.215 137 L C 2.691 179.605 176.870 0.073 0.000 1.119 137 L CA 0.790 55.491 54.840 -0.233 0.000 0.790 137 L CB -0.303 41.278 42.059 -0.797 0.000 0.919 137 L HN 0.430 nan 8.230 nan 0.000 0.443 138 A N -0.687 122.141 122.820 0.013 0.000 2.238 138 A HA -0.100 4.212 4.320 -0.012 0.000 0.208 138 A C 2.023 179.722 177.584 0.191 0.000 1.177 138 A CA 0.631 52.669 52.037 0.002 0.000 0.804 138 A CB -0.176 18.735 19.000 -0.147 0.000 0.823 138 A HN 0.319 nan 8.150 nan 0.000 0.482 139 E N 0.972 121.252 120.200 0.133 0.000 2.070 139 E HA -0.193 4.150 4.350 -0.012 0.000 0.197 139 E C 1.707 178.392 176.600 0.142 0.000 1.004 139 E CA 1.439 57.899 56.400 0.101 0.000 0.805 139 E CB -0.107 29.620 29.700 0.046 0.000 0.744 139 E HN 0.362 nan 8.360 nan 0.000 0.451 140 R N -0.509 120.101 120.500 0.183 0.000 2.310 140 R HA 0.027 4.360 4.340 -0.012 0.000 0.202 140 R C 1.370 177.744 176.300 0.122 0.000 0.933 140 R CA 0.179 56.346 56.100 0.110 0.000 1.054 140 R CB -0.313 30.016 30.300 0.049 0.000 0.985 140 R HN 0.355 nan 8.270 nan 0.000 0.489 141 Y N 1.066 121.397 120.300 0.051 0.000 2.220 141 Y HA -0.112 4.438 4.550 0.001 0.000 0.291 141 Y C 1.373 177.298 175.900 0.042 0.000 1.129 141 Y CA 1.141 59.275 58.100 0.057 0.000 1.161 141 Y CB 0.263 38.758 38.460 0.059 0.000 0.997 141 Y HN 0.053 nan 8.280 nan 0.000 0.522 142 R N 0.000 120.616 120.500 0.193 0.000 2.786 142 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 142 R CA 0.000 56.169 56.100 0.114 0.000 0.921 142 R CB 0.000 30.369 30.300 0.116 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535