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 1axm_1_B DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES VGEVYIKSTE DATA SEQUENCE TGQYLAXDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK KHAEKNWFVG DATA SEQUENCE LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.300 177.300 -0.000 0.000 1.155 11 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 11 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 12 K N 0.259 120.664 120.400 0.008 0.000 2.349 12 K HA 0.861 5.181 4.320 -0.000 0.000 0.243 12 K C -1.222 175.381 176.600 0.005 0.000 1.058 12 K CA -0.955 55.341 56.287 0.015 0.000 0.871 12 K CB 2.068 34.598 32.500 0.051 0.000 1.337 12 K HN 0.295 nan 8.250 nan 0.000 0.469 13 L N 1.648 122.882 121.223 0.018 0.000 2.385 13 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 13 L C -0.906 176.073 176.870 0.182 0.000 0.990 13 L CA -0.302 54.553 54.840 0.024 0.000 0.821 13 L CB 1.537 43.495 42.059 -0.167 0.000 1.279 13 L HN 0.404 nan 8.230 nan 0.000 0.412 14 L N 3.954 125.330 121.223 0.256 0.000 2.261 14 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 14 L C -0.935 176.229 176.870 0.490 0.000 1.059 14 L CA -0.570 54.515 54.840 0.409 0.000 0.816 14 L CB 0.401 42.687 42.059 0.378 0.000 1.191 14 L HN 0.527 nan 8.230 nan 0.000 0.431 15 Y N 4.220 124.714 120.300 0.324 0.000 2.326 15 Y HA 0.303 4.852 4.550 -0.000 0.000 0.337 15 Y C -0.275 175.484 175.900 -0.235 0.000 1.023 15 Y CA -0.740 57.472 58.100 0.187 0.000 1.143 15 Y CB 1.340 39.979 38.460 0.298 0.000 1.183 15 Y HN 0.576 nan 8.280 nan 0.000 0.485 16 C N 7.548 126.132 119.300 -1.193 0.000 2.239 16 C HA 0.304 4.764 4.460 -0.000 0.000 0.323 16 C C 1.579 175.840 174.990 -1.215 0.000 1.205 16 C CA 0.259 58.486 59.018 -1.318 0.000 1.584 16 C CB -1.328 25.690 27.740 -1.203 0.000 2.201 16 C HN 1.110 nan 8.230 nan 0.000 0.475 17 S N 4.392 119.531 115.700 -0.936 0.000 2.365 17 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 17 S C 0.857 175.236 174.600 -0.368 0.000 1.039 17 S CA 1.507 59.400 58.200 -0.512 0.000 1.033 17 S CB -0.745 62.323 63.200 -0.220 0.000 0.887 17 S HN 0.907 nan 8.310 nan 0.000 0.447 18 N N 2.080 120.561 118.700 -0.365 0.000 2.399 18 N HA 0.337 5.077 4.740 -0.000 0.000 0.284 18 N C 0.990 176.391 175.510 -0.182 0.000 1.283 18 N CA 0.999 53.909 53.050 -0.232 0.000 0.972 18 N CB -0.543 37.815 38.487 -0.216 0.000 1.328 18 N HN 0.637 nan 8.380 nan 0.000 0.486 19 G N 2.352 111.071 108.800 -0.135 0.000 2.179 19 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 19 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 19 G C 0.674 175.416 174.900 -0.262 0.000 0.977 19 G CA 0.263 45.316 45.100 -0.080 0.000 0.641 19 G HN 1.474 nan 8.290 nan 0.000 0.533 20 G N -0.312 108.279 108.800 -0.350 0.000 2.334 20 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.279 20 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.279 20 G C 0.066 174.545 174.900 -0.702 0.000 0.918 20 G CA 1.370 46.147 45.100 -0.538 0.000 1.314 20 G HN 1.376 nan 8.290 nan 0.000 0.463 21 H N -1.066 117.628 119.070 -0.627 0.000 2.754 21 H HA 0.771 5.327 4.556 -0.000 0.000 0.352 21 H C -0.458 174.502 175.328 -0.614 0.000 1.213 21 H CA -1.035 54.679 56.048 -0.557 0.000 1.244 21 H CB 0.978 30.565 29.762 -0.290 0.000 1.843 21 H HN 0.170 nan 8.280 nan 0.000 0.587 22 F N 0.871 120.891 119.950 0.117 0.000 2.449 22 F HA 0.237 4.763 4.527 -0.000 0.000 0.342 22 F C -0.293 175.569 175.800 0.104 0.000 1.127 22 F CA -1.008 57.052 58.000 0.101 0.000 0.975 22 F CB 0.757 39.829 39.000 0.119 0.000 1.146 22 F HN 0.214 nan 8.300 nan 0.000 0.444 23 L N 4.584 125.993 121.223 0.310 0.000 2.615 23 L HA 0.069 4.409 4.340 -0.000 0.000 0.284 23 L C 0.199 177.173 176.870 0.172 0.000 1.237 23 L CA 0.748 55.724 54.840 0.227 0.000 0.905 23 L CB -0.040 42.162 42.059 0.239 0.000 1.149 23 L HN 0.757 nan 8.230 nan 0.000 0.499 24 R N 5.390 125.965 120.500 0.124 0.000 2.532 24 R HA 0.518 4.858 4.340 -0.000 0.000 0.297 24 R C -1.269 175.071 176.300 0.067 0.000 0.984 24 R CA -0.639 55.532 56.100 0.118 0.000 0.884 24 R CB 0.913 31.298 30.300 0.141 0.000 1.182 24 R HN 0.712 nan 8.270 nan 0.000 0.442 25 I N 6.824 127.430 120.570 0.059 0.000 2.395 25 I HA 0.170 4.340 4.170 -0.000 0.000 0.282 25 I C 0.114 176.208 176.117 -0.039 0.000 1.107 25 I CA -0.518 60.794 61.300 0.020 0.000 1.210 25 I CB 0.689 38.701 38.000 0.019 0.000 1.456 25 I HN 0.489 nan 8.210 nan 0.000 0.504 26 L N 6.951 128.116 121.223 -0.098 0.000 2.492 26 L HA 0.049 4.389 4.340 -0.000 0.000 0.280 26 L C -0.606 176.158 176.870 -0.176 0.000 1.240 26 L CA -0.896 53.791 54.840 -0.255 0.000 0.831 26 L CB 0.125 42.087 42.059 -0.161 0.000 1.100 26 L HN 0.314 nan 8.230 nan 0.000 0.505 27 P HA -0.198 nan 4.420 nan 0.000 0.216 27 P C 0.434 177.716 177.300 -0.030 0.000 1.150 27 P CA 1.437 64.484 63.100 -0.089 0.000 0.837 27 P CB -0.107 31.546 31.700 -0.079 0.000 0.786 28 D N -0.970 119.410 120.400 -0.033 0.000 2.344 28 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 28 D C 1.344 177.659 176.300 0.025 0.000 1.159 28 D CA 0.292 54.291 54.000 -0.001 0.000 0.859 28 D CB -1.245 39.551 40.800 -0.007 0.000 0.925 28 D HN 0.302 nan 8.370 nan 0.000 0.510 29 G N -0.063 108.763 108.800 0.043 0.000 2.162 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 29 G C 0.339 175.302 174.900 0.106 0.000 0.976 29 G CA 0.483 45.645 45.100 0.102 0.000 0.655 29 G HN 0.479 nan 8.290 nan 0.000 0.533 30 T N 0.513 115.096 114.554 0.049 0.000 2.817 30 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 30 T C 0.130 174.850 174.700 0.035 0.000 0.964 30 T CA -0.261 61.863 62.100 0.040 0.000 1.085 30 T CB 2.610 71.483 68.868 0.008 0.000 0.921 30 T HN 0.418 nan 8.240 nan 0.000 0.502 31 V N 4.053 123.996 119.914 0.048 0.000 2.495 31 V HA 0.617 4.736 4.120 -0.000 0.000 0.298 31 V C -0.402 175.707 176.094 0.025 0.000 1.031 31 V CA -0.637 61.686 62.300 0.039 0.000 0.871 31 V CB 1.728 33.580 31.823 0.049 0.000 0.988 31 V HN 1.153 nan 8.190 nan 0.000 0.432 32 D N 2.854 123.266 120.400 0.021 0.000 3.309 32 D HA 0.704 5.344 4.640 -0.000 0.000 0.335 32 D C -0.173 176.129 176.300 0.004 0.000 1.393 32 D CA -0.113 53.884 54.000 -0.005 0.000 0.963 32 D CB 1.281 42.069 40.800 -0.020 0.000 1.431 32 D HN 0.766 nan 8.370 nan 0.000 0.583 33 G N -1.933 106.834 108.800 -0.055 0.000 2.574 33 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 33 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 33 G C -1.401 173.512 174.900 0.021 0.000 1.298 33 G CA -0.474 44.605 45.100 -0.036 0.000 0.952 33 G HN 0.682 nan 8.290 nan 0.000 0.477 34 T N -1.151 113.509 114.554 0.176 0.000 2.957 34 T HA 0.378 4.728 4.350 -0.000 0.000 0.336 34 T C 0.431 175.251 174.700 0.200 0.000 1.462 34 T CA -0.578 61.660 62.100 0.230 0.000 1.073 34 T CB 1.610 70.586 68.868 0.180 0.000 1.319 34 T HN 0.440 nan 8.240 nan 0.000 0.485 35 R N 1.088 121.654 120.500 0.111 0.000 2.254 35 R HA 0.148 4.488 4.340 -0.000 0.000 0.195 35 R C 0.242 176.653 176.300 0.186 0.000 0.957 35 R CA -0.187 55.888 56.100 -0.041 0.000 1.024 35 R CB 0.117 30.310 30.300 -0.179 0.000 0.952 35 R HN 0.536 nan 8.270 nan 0.000 0.484 36 D N 1.950 122.464 120.400 0.191 0.000 2.422 36 D HA -0.103 4.536 4.640 -0.000 0.000 0.283 36 D C 0.996 177.434 176.300 0.230 0.000 1.428 36 D CA 0.280 54.384 54.000 0.174 0.000 1.117 36 D CB 0.429 41.305 40.800 0.127 0.000 1.120 36 D HN -0.056 nan 8.370 nan 0.000 0.543 37 R N 2.130 122.773 120.500 0.240 0.000 2.159 37 R HA -0.092 4.247 4.340 -0.000 0.000 0.237 37 R C 1.181 177.483 176.300 0.003 0.000 1.131 37 R CA 0.762 56.943 56.100 0.135 0.000 0.982 37 R CB -0.129 30.252 30.300 0.134 0.000 0.868 37 R HN 0.275 nan 8.270 nan 0.000 0.453 38 S N 0.365 116.081 115.700 0.027 0.000 2.562 38 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 38 S C 0.207 174.791 174.600 -0.026 0.000 0.975 38 S CA -0.127 58.067 58.200 -0.010 0.000 0.918 38 S CB -0.089 63.112 63.200 0.001 0.000 0.772 38 S HN 0.320 nan 8.310 nan 0.000 0.531 39 D N 2.000 122.402 120.400 0.004 0.000 2.472 39 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 39 D C 0.987 177.216 176.300 -0.118 0.000 1.174 39 D CA 0.308 54.298 54.000 -0.016 0.000 0.883 39 D CB 0.495 41.345 40.800 0.084 0.000 1.149 39 D HN 0.167 nan 8.370 nan 0.000 0.488 40 Q N 2.084 121.716 119.800 -0.280 0.000 2.508 40 Q HA -0.131 4.209 4.340 -0.000 0.000 0.214 40 Q C 0.195 175.902 176.000 -0.487 0.000 0.979 40 Q CA 0.814 56.367 55.803 -0.417 0.000 0.911 40 Q CB 0.131 28.557 28.738 -0.520 0.000 0.969 40 Q HN 0.650 nan 8.270 nan 0.000 0.504 41 H N -0.678 118.403 119.070 0.018 0.000 2.475 41 H HA 0.163 4.719 4.556 -0.000 0.000 0.276 41 H C 1.155 176.499 175.328 0.028 0.000 1.126 41 H CA 0.030 56.090 56.048 0.019 0.000 1.023 41 H CB 0.189 29.968 29.762 0.028 0.000 1.669 41 H HN 0.315 nan 8.280 nan 0.000 0.573 42 I N -2.305 118.307 120.570 0.070 0.000 4.154 42 I HA 0.257 4.426 4.170 -0.000 0.000 0.334 42 I C -0.330 175.788 176.117 0.003 0.000 1.371 42 I CA -0.314 61.025 61.300 0.064 0.000 1.110 42 I CB 0.397 38.443 38.000 0.076 0.000 1.085 42 I HN -0.187 nan 8.210 nan 0.000 0.398 43 Q N 2.429 122.220 119.800 -0.015 0.000 2.337 43 Q HA 0.519 4.858 4.340 -0.000 0.000 0.255 43 Q C -1.283 174.710 176.000 -0.011 0.000 0.997 43 Q CA -0.265 55.521 55.803 -0.029 0.000 0.925 43 Q CB 1.620 30.334 28.738 -0.041 0.000 1.212 43 Q HN 0.294 nan 8.270 nan 0.000 0.436 44 L N 2.552 123.772 121.223 -0.006 0.000 2.329 44 L HA 0.336 4.675 4.340 -0.000 0.000 0.279 44 L C -0.347 176.523 176.870 -0.000 0.000 1.014 44 L CA -0.508 54.327 54.840 -0.009 0.000 0.814 44 L CB 1.709 43.760 42.059 -0.013 0.000 1.257 44 L HN 0.461 nan 8.230 nan 0.000 0.424 45 Q N 2.534 122.332 119.800 -0.003 0.000 2.466 45 Q HA 0.476 4.816 4.340 -0.000 0.000 0.242 45 Q C -1.422 174.613 176.000 0.059 0.000 1.046 45 Q CA -0.358 55.456 55.803 0.018 0.000 0.841 45 Q CB 0.598 29.334 28.738 -0.003 0.000 1.193 45 Q HN 0.438 nan 8.270 nan 0.000 0.508 46 L N 2.640 123.913 121.223 0.083 0.000 2.433 46 L HA 0.261 4.600 4.340 -0.000 0.000 0.275 46 L C -0.172 176.788 176.870 0.150 0.000 1.128 46 L CA 0.706 55.629 54.840 0.138 0.000 0.875 46 L CB 0.866 43.018 42.059 0.155 0.000 1.171 46 L HN 0.541 nan 8.230 nan 0.000 0.463 47 S N 2.803 118.626 115.700 0.205 0.000 2.422 47 S HA 0.663 5.132 4.470 -0.000 0.000 0.308 47 S C 0.240 174.961 174.600 0.203 0.000 1.097 47 S CA -0.792 57.511 58.200 0.172 0.000 1.099 47 S CB 1.369 64.660 63.200 0.153 0.000 0.976 47 S HN 0.682 nan 8.310 nan 0.000 0.471 48 A N 2.478 125.380 122.820 0.137 0.000 2.376 48 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 48 A C 1.013 178.665 177.584 0.114 0.000 1.271 48 A CA -0.481 51.635 52.037 0.133 0.000 0.926 48 A CB -0.085 18.969 19.000 0.091 0.000 1.141 48 A HN 0.967 nan 8.150 nan 0.000 0.539 49 E N 2.255 122.558 120.200 0.172 0.000 2.190 49 E HA 0.072 4.421 4.350 -0.000 0.000 0.191 49 E C 0.358 177.011 176.600 0.088 0.000 0.978 49 E CA 1.049 57.532 56.400 0.138 0.000 0.839 49 E CB 0.236 30.111 29.700 0.291 0.000 0.787 49 E HN 0.622 nan 8.360 nan 0.000 0.473 50 S N -1.676 114.074 115.700 0.083 0.000 2.776 50 S HA 0.182 4.652 4.470 -0.000 0.000 0.292 50 S C 0.596 175.220 174.600 0.041 0.000 1.187 50 S CA -0.511 57.718 58.200 0.049 0.000 0.834 50 S CB 1.529 64.750 63.200 0.036 0.000 1.199 50 S HN -0.012 nan 8.310 nan 0.000 0.514 51 V N 0.845 120.774 119.914 0.025 0.000 2.660 51 V HA -0.044 4.076 4.120 -0.000 0.000 0.257 51 V C 1.664 177.768 176.094 0.017 0.000 1.088 51 V CA 2.257 64.569 62.300 0.019 0.000 1.106 51 V CB -0.852 30.977 31.823 0.011 0.000 0.686 51 V HN 1.005 nan 8.190 nan 0.000 0.481 52 G N -1.119 107.690 108.800 0.015 0.000 3.815 52 G HA2 0.251 4.211 3.960 -0.000 0.000 0.265 52 G HA3 0.251 4.211 3.960 -0.000 0.000 0.265 52 G C 0.039 174.946 174.900 0.013 0.000 1.026 52 G CA -0.284 44.819 45.100 0.004 0.000 0.868 52 G HN 0.495 nan 8.290 nan 0.000 0.476 53 E N 0.244 120.468 120.200 0.040 0.000 2.212 53 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 53 E C -0.619 176.058 176.600 0.129 0.000 0.956 53 E CA -0.903 55.534 56.400 0.062 0.000 0.825 53 E CB 2.957 32.686 29.700 0.048 0.000 1.167 53 E HN 0.182 nan 8.360 nan 0.000 0.400 54 V N -1.035 118.984 119.914 0.175 0.000 3.147 54 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 54 V C -1.636 174.650 176.094 0.321 0.000 1.209 54 V CA -0.976 61.491 62.300 0.279 0.000 1.023 54 V CB 1.196 33.188 31.823 0.280 0.000 1.059 54 V HN 0.584 nan 8.190 nan 0.000 0.435 55 Y N 1.303 121.735 120.300 0.220 0.000 2.429 55 Y HA 0.790 5.340 4.550 -0.000 0.000 0.342 55 Y C 0.002 176.057 175.900 0.259 0.000 1.004 55 Y CA -1.164 57.099 58.100 0.272 0.000 1.075 55 Y CB 2.188 40.811 38.460 0.272 0.000 1.214 55 Y HN 0.611 nan 8.280 nan 0.000 0.455 56 I N 3.774 124.573 120.570 0.383 0.000 2.420 56 I HA 0.339 4.508 4.170 -0.000 0.000 0.282 56 I C -0.602 175.585 176.117 0.117 0.000 1.019 56 I CA -0.655 60.746 61.300 0.170 0.000 1.130 56 I CB 1.187 39.183 38.000 -0.007 0.000 1.262 56 I HN 0.387 nan 8.210 nan 0.000 0.454 57 K N 4.351 124.749 120.400 -0.004 0.000 2.259 57 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 57 K C -0.242 176.263 176.600 -0.158 0.000 0.936 57 K CA -0.421 55.716 56.287 -0.250 0.000 0.810 57 K CB 2.080 34.234 32.500 -0.576 0.000 1.143 57 K HN 0.530 nan 8.250 nan 0.000 0.427 58 S N 1.374 116.984 115.700 -0.150 0.000 2.564 58 S HA -0.004 4.466 4.470 -0.000 0.000 0.278 58 S C 1.307 175.860 174.600 -0.077 0.000 1.333 58 S CA 0.223 58.383 58.200 -0.067 0.000 1.048 58 S CB 0.888 64.075 63.200 -0.022 0.000 0.900 58 S HN 0.758 nan 8.310 nan 0.000 0.505 59 T N 1.618 116.148 114.554 -0.040 0.000 2.894 59 T HA 0.095 4.445 4.350 -0.000 0.000 0.258 59 T C 1.385 176.073 174.700 -0.022 0.000 1.043 59 T CA 0.451 62.528 62.100 -0.038 0.000 1.141 59 T CB -0.404 68.447 68.868 -0.029 0.000 0.873 59 T HN 0.626 nan 8.240 nan 0.000 0.449 60 E N 1.461 121.661 120.200 0.000 0.000 2.150 60 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 60 E C 2.369 178.994 176.600 0.041 0.000 0.985 60 E CA 1.891 58.304 56.400 0.022 0.000 0.814 60 E CB -0.200 29.524 29.700 0.040 0.000 0.752 60 E HN 0.889 nan 8.360 nan 0.000 0.466 61 T N -4.884 109.692 114.554 0.036 0.000 2.959 61 T HA 0.324 4.673 4.350 -0.000 0.000 0.254 61 T C 1.512 176.204 174.700 -0.012 0.000 1.003 61 T CA 0.684 62.800 62.100 0.027 0.000 0.950 61 T CB 0.825 69.716 68.868 0.039 0.000 1.090 61 T HN 0.178 nan 8.240 nan 0.000 0.503 62 G N 1.734 110.497 108.800 -0.061 0.000 2.162 62 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 62 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 62 G C -0.113 174.662 174.900 -0.207 0.000 0.976 62 G CA 0.211 45.230 45.100 -0.136 0.000 0.655 62 G HN 0.699 nan 8.290 nan 0.000 0.533 63 Q N -0.528 119.203 119.800 -0.115 0.000 2.314 63 Q HA 0.510 4.850 4.340 -0.000 0.000 0.258 63 Q C -0.295 175.621 176.000 -0.139 0.000 0.954 63 Q CA -0.270 55.505 55.803 -0.046 0.000 0.890 63 Q CB 0.678 29.431 28.738 0.025 0.000 1.210 63 Q HN 0.451 nan 8.270 nan 0.000 0.410 64 Y N 0.833 121.165 120.300 0.054 0.000 2.301 64 Y HA 0.205 4.755 4.550 -0.000 0.000 0.325 64 Y C 0.421 176.321 175.900 -0.000 0.000 1.203 64 Y CA -0.554 57.584 58.100 0.064 0.000 1.255 64 Y CB 0.655 39.181 38.460 0.110 0.000 1.232 64 Y HN 0.469 nan 8.280 nan 0.000 0.501 65 L N 2.504 123.832 121.223 0.174 0.000 2.417 65 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 65 L C -0.103 176.834 176.870 0.111 0.000 1.158 65 L CA -0.021 54.876 54.840 0.095 0.000 0.819 65 L CB 0.596 42.697 42.059 0.071 0.000 1.112 65 L HN 0.905 nan 8.230 nan 0.000 0.458 69 T N -2.880 111.898 114.554 0.373 0.000 2.803 69 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 69 T C 0.722 175.601 174.700 0.298 0.000 1.052 69 T CA 1.687 63.988 62.100 0.334 0.000 1.136 69 T CB -0.522 68.459 68.868 0.188 0.000 0.864 69 T HN 0.470 nan 8.240 nan 0.000 0.467 70 D N 1.485 122.002 120.400 0.196 0.000 2.349 70 D HA 0.222 4.861 4.640 -0.000 0.000 0.224 70 D C 1.613 177.827 176.300 -0.144 0.000 1.029 70 D CA 0.754 54.793 54.000 0.065 0.000 0.879 70 D CB -0.464 40.344 40.800 0.014 0.000 0.906 70 D HN 0.671 nan 8.370 nan 0.000 0.528 71 G N 1.143 109.931 108.800 -0.021 0.000 2.160 71 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.244 71 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.244 71 G C -0.178 174.666 174.900 -0.093 0.000 1.022 71 G CA 0.072 44.984 45.100 -0.313 0.000 0.741 71 G HN 0.335 nan 8.290 nan 0.000 0.508 72 L N 0.481 121.743 121.223 0.064 0.000 2.282 72 L HA 0.840 5.180 4.340 -0.000 0.000 0.288 72 L C 0.230 177.236 176.870 0.227 0.000 1.033 72 L CA -1.486 53.408 54.840 0.091 0.000 0.807 72 L CB 1.084 43.179 42.059 0.061 0.000 1.209 72 L HN 0.031 nan 8.230 nan 0.000 0.423 73 L N 6.281 127.613 121.223 0.182 0.000 2.439 73 L HA 0.357 4.697 4.340 -0.000 0.000 0.269 73 L C -0.452 176.586 176.870 0.279 0.000 1.179 73 L CA 0.543 55.504 54.840 0.202 0.000 0.828 73 L CB 0.414 42.537 42.059 0.106 0.000 1.106 73 L HN 0.741 nan 8.230 nan 0.000 0.467 74 Y N -0.761 119.601 120.300 0.103 0.000 2.689 74 Y HA 0.676 5.226 4.550 -0.000 0.000 0.333 74 Y C -0.078 175.879 175.900 0.094 0.000 1.208 74 Y CA -1.744 56.404 58.100 0.079 0.000 1.055 74 Y CB 1.132 39.633 38.460 0.070 0.000 1.304 74 Y HN 0.556 nan 8.280 nan 0.000 0.455 75 G N 1.617 110.546 108.800 0.215 0.000 2.663 75 G HA2 0.404 4.363 3.960 -0.000 0.000 0.320 75 G HA3 0.404 4.363 3.960 -0.000 0.000 0.320 75 G C -0.706 174.325 174.900 0.219 0.000 0.937 75 G CA -0.274 44.901 45.100 0.124 0.000 1.332 75 G HN 0.702 nan 8.290 nan 0.000 0.461 76 S N 1.783 117.558 115.700 0.124 0.000 2.565 76 S HA 0.155 4.624 4.470 -0.000 0.000 0.274 76 S C 1.325 176.071 174.600 0.244 0.000 1.309 76 S CA -0.404 57.943 58.200 0.244 0.000 1.043 76 S CB 1.333 64.633 63.200 0.167 0.000 0.939 76 S HN 0.624 nan 8.310 nan 0.000 0.504 77 Q N 1.591 121.523 119.800 0.220 0.000 2.302 77 Q HA 0.119 4.458 4.340 -0.000 0.000 0.202 77 Q C -0.031 176.128 176.000 0.266 0.000 0.936 77 Q CA 0.661 56.589 55.803 0.207 0.000 0.886 77 Q CB 0.375 29.196 28.738 0.138 0.000 0.986 77 Q HN 0.660 nan 8.270 nan 0.000 0.487 78 T N 2.302 116.975 114.554 0.199 0.000 2.807 78 T HA 0.311 4.661 4.350 -0.000 0.000 0.279 78 T C -2.691 171.991 174.700 -0.031 0.000 0.993 78 T CA -1.762 60.398 62.100 0.100 0.000 0.970 78 T CB 1.731 70.636 68.868 0.061 0.000 0.950 78 T HN -0.074 nan 8.240 nan 0.000 0.441 79 P HA 0.127 nan 4.420 nan 0.000 0.273 79 P C -0.621 176.617 177.300 -0.102 0.000 1.319 79 P CA -0.235 62.635 63.100 -0.383 0.000 0.885 79 P CB 0.237 31.515 31.700 -0.703 0.000 1.015 80 N N 2.289 120.943 118.700 -0.076 0.000 2.906 80 N HA 0.136 4.876 4.740 -0.000 0.000 0.327 80 N C 0.806 176.244 175.510 -0.119 0.000 1.344 80 N CA -0.593 52.422 53.050 -0.058 0.000 0.823 80 N CB 0.657 39.130 38.487 -0.024 0.000 1.351 80 N HN 0.007 nan 8.380 nan 0.000 0.604 81 E N 0.402 120.530 120.200 -0.119 0.000 2.160 81 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 81 E C 1.151 177.579 176.600 -0.286 0.000 0.991 81 E CA 1.577 57.865 56.400 -0.187 0.000 0.810 81 E CB -0.296 29.316 29.700 -0.147 0.000 0.742 81 E HN 0.567 nan 8.360 nan 0.000 0.466 82 E N -0.846 119.222 120.200 -0.220 0.000 2.401 82 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 82 E C 1.450 177.788 176.600 -0.438 0.000 1.023 82 E CA 1.007 57.255 56.400 -0.253 0.000 0.859 82 E CB -0.114 29.576 29.700 -0.017 0.000 0.780 82 E HN 0.412 nan 8.360 nan 0.000 0.523 83 C N 0.274 119.298 119.300 -0.460 0.000 2.926 83 C HA 0.245 4.705 4.460 -0.000 0.000 0.272 83 C C 0.788 175.283 174.990 -0.826 0.000 1.249 83 C CA -0.845 57.862 59.018 -0.519 0.000 1.691 83 C CB -0.828 26.755 27.740 -0.261 0.000 1.983 83 C HN 0.196 nan 8.230 nan 0.000 0.615 84 L N 1.801 122.486 121.223 -0.895 0.000 2.281 84 L HA 0.525 4.864 4.340 -0.000 0.000 0.285 84 L C -0.923 175.533 176.870 -0.690 0.000 1.074 84 L CA 0.135 54.497 54.840 -0.796 0.000 0.817 84 L CB -0.324 41.397 42.059 -0.563 0.000 1.168 84 L HN 0.127 nan 8.230 nan 0.000 0.434 85 F N 4.874 124.718 119.950 -0.176 0.000 2.508 85 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 85 F C -0.260 175.516 175.800 -0.041 0.000 1.090 85 F CA -0.774 57.192 58.000 -0.057 0.000 0.945 85 F CB 1.485 40.520 39.000 0.059 0.000 1.156 85 F HN 0.154 nan 8.300 nan 0.000 0.463 86 L N 2.798 124.106 121.223 0.141 0.000 2.268 86 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 86 L C 0.233 177.083 176.870 -0.034 0.000 1.064 86 L CA -0.271 54.587 54.840 0.029 0.000 0.824 86 L CB 0.674 42.725 42.059 -0.013 0.000 1.202 86 L HN 0.672 nan 8.230 nan 0.000 0.433 87 E N 5.320 125.430 120.200 -0.149 0.000 2.331 87 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 87 E C -0.760 175.692 176.600 -0.246 0.000 1.036 87 E CA -0.538 55.587 56.400 -0.459 0.000 0.864 87 E CB 0.968 30.317 29.700 -0.585 0.000 1.035 87 E HN 0.463 nan 8.360 nan 0.000 0.408 88 R N 2.842 123.207 120.500 -0.225 0.000 2.766 88 R HA 0.477 4.817 4.340 -0.000 0.000 0.270 88 R C -0.968 175.320 176.300 -0.020 0.000 1.035 88 R CA -0.871 55.185 56.100 -0.073 0.000 0.911 88 R CB 0.896 31.191 30.300 -0.008 0.000 1.243 88 R HN 0.551 nan 8.270 nan 0.000 0.460 89 L N 1.267 122.506 121.223 0.026 0.000 2.313 89 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 89 L C 0.723 177.639 176.870 0.076 0.000 1.013 89 L CA -0.576 54.303 54.840 0.065 0.000 0.816 89 L CB 1.639 43.731 42.059 0.056 0.000 1.236 89 L HN 0.502 nan 8.230 nan 0.000 0.419 90 E N 2.138 122.404 120.200 0.110 0.000 2.349 90 E HA -0.008 4.341 4.350 -0.000 0.000 0.262 90 E C 0.410 177.016 176.600 0.010 0.000 1.088 90 E CA -0.360 56.105 56.400 0.109 0.000 0.899 90 E CB 1.557 31.340 29.700 0.138 0.000 1.044 90 E HN 0.615 nan 8.360 nan 0.000 0.420 91 E N 2.306 122.494 120.200 -0.021 0.000 2.085 91 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 91 E C 0.522 176.909 176.600 -0.354 0.000 0.994 91 E CA 1.537 57.844 56.400 -0.154 0.000 0.801 91 E CB -0.179 29.477 29.700 -0.073 0.000 0.743 91 E HN 0.425 nan 8.360 nan 0.000 0.453 92 N N 1.092 119.712 118.700 -0.132 0.000 2.482 92 N HA -0.001 4.739 4.740 -0.000 0.000 0.220 92 N C -0.899 174.579 175.510 -0.052 0.000 1.255 92 N CA 0.436 53.451 53.050 -0.059 0.000 0.850 92 N CB -0.786 37.781 38.487 0.134 0.000 1.127 92 N HN 0.269 nan 8.380 nan 0.000 0.475 93 H N -1.459 117.623 119.070 0.021 0.000 2.794 93 H HA -0.210 4.346 4.556 -0.000 0.000 0.334 93 H C -1.119 174.113 175.328 -0.161 0.000 1.154 93 H CA 0.666 56.673 56.048 -0.067 0.000 1.129 93 H CB -2.300 27.384 29.762 -0.130 0.000 1.600 93 H HN 0.298 nan 8.280 nan 0.000 0.410 94 Y N -0.294 120.072 120.300 0.110 0.000 2.562 94 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 94 Y C 0.135 176.118 175.900 0.138 0.000 1.045 94 Y CA -1.254 56.930 58.100 0.140 0.000 1.028 94 Y CB 1.518 40.047 38.460 0.115 0.000 1.297 94 Y HN 0.268 nan 8.280 nan 0.000 0.463 95 N N 1.139 120.085 118.700 0.410 0.000 2.426 95 N HA 0.346 5.086 4.740 -0.000 0.000 0.257 95 N C -0.768 174.946 175.510 0.339 0.000 1.002 95 N CA -0.362 52.863 53.050 0.291 0.000 0.942 95 N CB 1.153 39.861 38.487 0.368 0.000 1.112 95 N HN 0.627 nan 8.380 nan 0.000 0.499 96 T N -0.588 114.052 114.554 0.144 0.000 2.925 96 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 96 T C -0.779 173.959 174.700 0.063 0.000 1.021 96 T CA -0.544 61.677 62.100 0.202 0.000 1.042 96 T CB 0.888 69.825 68.868 0.116 0.000 1.037 96 T HN 0.242 nan 8.240 nan 0.000 0.481 97 Y N 1.316 121.662 120.300 0.075 0.000 2.488 97 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 97 Y C -0.067 175.925 175.900 0.152 0.000 1.013 97 Y CA -1.359 56.745 58.100 0.007 0.000 1.304 97 Y CB 0.908 39.165 38.460 -0.339 0.000 1.098 97 Y HN 0.772 nan 8.280 nan 0.000 0.498 98 I N 1.971 122.726 120.570 0.308 0.000 2.440 98 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 98 I C 0.444 176.756 176.117 0.326 0.000 0.995 98 I CA -0.294 61.105 61.300 0.164 0.000 1.306 98 I CB 0.987 38.828 38.000 -0.265 0.000 1.407 98 I HN 0.541 nan 8.210 nan 0.000 0.501 99 S N 6.785 122.676 115.700 0.319 0.000 2.481 99 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 99 S C 1.146 175.666 174.600 -0.133 0.000 1.243 99 S CA -0.078 58.163 58.200 0.068 0.000 1.078 99 S CB 0.447 63.731 63.200 0.139 0.000 0.916 99 S HN 0.846 nan 8.310 nan 0.000 0.495 100 K N 4.371 124.624 120.400 -0.245 0.000 2.097 100 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 100 K C 2.015 178.468 176.600 -0.245 0.000 1.049 100 K CA 1.358 57.517 56.287 -0.213 0.000 0.933 100 K CB -0.145 32.223 32.500 -0.220 0.000 0.717 100 K HN 0.723 nan 8.250 nan 0.000 0.442 101 K N -0.243 119.945 120.400 -0.354 0.000 2.002 101 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 101 K C 1.373 177.770 176.600 -0.339 0.000 1.048 101 K CA 1.406 57.456 56.287 -0.395 0.000 0.930 101 K CB -0.003 32.139 32.500 -0.597 0.000 0.714 101 K HN 0.281 nan 8.250 nan 0.000 0.438 102 H N -0.312 118.610 119.070 -0.246 0.000 2.538 102 H HA 0.218 4.774 4.556 -0.000 0.000 0.286 102 H C 1.408 176.512 175.328 -0.373 0.000 1.035 102 H CA 0.436 56.242 56.048 -0.403 0.000 1.169 102 H CB 0.073 29.474 29.762 -0.603 0.000 1.417 102 H HN 0.299 nan 8.280 nan 0.000 0.567 103 A N 1.952 124.666 122.820 -0.176 0.000 1.909 103 A HA -0.311 4.009 4.320 -0.000 0.000 0.221 103 A C 2.426 179.897 177.584 -0.188 0.000 1.223 103 A CA 2.230 54.159 52.037 -0.181 0.000 0.658 103 A CB -0.294 18.616 19.000 -0.151 0.000 0.831 103 A HN 0.538 nan 8.150 nan 0.000 0.462 104 E N 0.792 120.891 120.200 -0.168 0.000 2.171 104 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 104 E C 1.475 177.983 176.600 -0.154 0.000 0.997 104 E CA 1.966 58.281 56.400 -0.141 0.000 0.810 104 E CB -0.494 29.132 29.700 -0.124 0.000 0.738 104 E HN 0.744 nan 8.360 nan 0.000 0.467 105 K N 0.311 120.550 120.400 -0.268 0.000 2.400 105 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 105 K C 0.517 177.055 176.600 -0.103 0.000 1.033 105 K CA 0.338 56.449 56.287 -0.293 0.000 1.021 105 K CB -0.066 31.958 32.500 -0.793 0.000 0.808 105 K HN 0.117 nan 8.250 nan 0.000 0.505 106 N N 0.285 118.911 118.700 -0.125 0.000 2.816 106 N HA -0.113 4.627 4.740 -0.000 0.000 0.247 106 N C -1.738 173.823 175.510 0.085 0.000 1.100 106 N CA 0.223 53.230 53.050 -0.072 0.000 0.687 106 N CB -0.548 38.044 38.487 0.175 0.000 1.003 106 N HN 0.170 nan 8.380 nan 0.000 0.554 107 W N 1.084 122.273 121.300 -0.185 0.000 2.314 107 W HA 0.481 5.140 4.660 -0.000 0.000 0.310 107 W C 0.304 176.769 176.519 -0.091 0.000 1.075 107 W CA -0.390 56.941 57.345 -0.024 0.000 1.253 107 W CB -0.303 29.206 29.460 0.081 0.000 1.238 107 W HN -0.010 nan 8.180 nan 0.000 0.440 108 F N 0.861 121.006 119.950 0.325 0.000 2.461 108 F HA 0.556 5.083 4.527 -0.001 0.000 0.332 108 F C 0.526 176.418 175.800 0.153 0.000 1.073 108 F CA -1.457 56.679 58.000 0.226 0.000 1.017 108 F CB 0.018 39.117 39.000 0.166 0.000 1.301 108 F HN -0.272 nan 8.300 nan 0.000 0.492 109 V N 0.706 120.761 119.914 0.235 0.000 2.583 109 V HA 0.676 4.795 4.120 -0.000 0.000 0.287 109 V C 0.373 176.521 176.094 0.090 0.000 1.051 109 V CA -0.003 62.285 62.300 -0.020 0.000 1.010 109 V CB 0.534 32.090 31.823 -0.446 0.000 0.988 109 V HN 0.903 nan 8.190 nan 0.000 0.478 110 G N 3.916 112.800 108.800 0.140 0.000 2.660 110 G HA2 0.691 4.651 3.960 -0.000 0.000 0.290 110 G HA3 0.691 4.651 3.960 -0.000 0.000 0.290 110 G C -1.863 173.128 174.900 0.151 0.000 1.432 110 G CA -0.733 44.506 45.100 0.231 0.000 0.807 110 G HN 0.562 nan 8.290 nan 0.000 0.485 111 L N 1.022 122.290 121.223 0.075 0.000 2.410 111 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 111 L C 0.120 176.937 176.870 -0.088 0.000 0.983 111 L CA -1.073 53.742 54.840 -0.042 0.000 0.822 111 L CB 2.351 44.342 42.059 -0.113 0.000 1.285 111 L HN 0.390 nan 8.230 nan 0.000 0.409 112 K N 2.409 122.751 120.400 -0.096 0.000 2.276 112 K HA 0.051 4.371 4.320 -0.000 0.000 0.259 112 K C 0.993 177.528 176.600 -0.109 0.000 1.001 112 K CA -0.374 55.861 56.287 -0.088 0.000 0.927 112 K CB 1.099 33.551 32.500 -0.080 0.000 0.969 112 K HN 0.567 nan 8.250 nan 0.000 0.490 113 K N 1.111 121.467 120.400 -0.073 0.000 2.280 113 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 113 K C 0.827 177.428 176.600 0.001 0.000 1.047 113 K CA 2.175 58.438 56.287 -0.041 0.000 0.942 113 K CB -0.332 32.146 32.500 -0.038 0.000 0.739 113 K HN 0.680 nan 8.250 nan 0.000 0.457 114 N N -0.400 118.267 118.700 -0.054 0.000 2.449 114 N HA 0.061 4.801 4.740 -0.000 0.000 0.191 114 N C 1.112 176.507 175.510 -0.192 0.000 1.161 114 N CA 0.629 53.648 53.050 -0.052 0.000 0.863 114 N CB 0.784 39.244 38.487 -0.045 0.000 0.980 114 N HN 0.364 nan 8.380 nan 0.000 0.458 115 G N -0.172 108.349 108.800 -0.465 0.000 2.399 115 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.216 115 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.216 115 G C 0.307 174.956 174.900 -0.418 0.000 1.096 115 G CA 0.124 44.686 45.100 -0.896 0.000 0.650 115 G HN 0.765 nan 8.290 nan 0.000 0.512 116 S N 1.039 116.602 115.700 -0.228 0.000 2.566 116 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 116 S C 1.171 175.709 174.600 -0.104 0.000 1.343 116 S CA 0.034 58.156 58.200 -0.129 0.000 1.036 116 S CB 0.512 63.658 63.200 -0.088 0.000 0.866 116 S HN 1.907 nan 8.310 nan 0.000 0.526 117 C N 1.395 120.660 119.300 -0.057 0.000 2.644 117 C HA 0.549 5.009 4.460 -0.000 0.000 0.417 117 C C 0.298 175.272 174.990 -0.027 0.000 1.304 117 C CA -1.071 57.932 59.018 -0.025 0.000 2.035 117 C CB -0.834 26.909 27.740 0.005 0.000 2.673 117 C HN 0.981 nan 8.230 nan 0.000 0.602 118 K N 3.127 123.520 120.400 -0.012 0.000 2.253 118 K HA 0.291 4.611 4.320 -0.000 0.000 0.277 118 K C 0.443 177.026 176.600 -0.029 0.000 1.053 118 K CA -0.328 55.946 56.287 -0.021 0.000 0.892 118 K CB 0.483 32.978 32.500 -0.008 0.000 1.102 118 K HN 0.906 nan 8.250 nan 0.000 0.469 119 R N 3.212 123.669 120.500 -0.071 0.000 2.583 119 R HA -0.081 4.259 4.340 -0.000 0.000 0.274 119 R C 1.142 177.302 176.300 -0.233 0.000 0.998 119 R CA 0.938 56.951 56.100 -0.145 0.000 1.081 119 R CB 0.309 30.508 30.300 -0.169 0.000 0.940 119 R HN 1.001 nan 8.270 nan 0.000 0.413 120 G N 5.465 114.050 108.800 -0.360 0.000 2.631 120 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 120 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 120 G C -0.845 173.527 174.900 -0.880 0.000 1.214 120 G CA 0.672 45.451 45.100 -0.535 0.000 0.785 120 G HN 0.706 nan 8.290 nan 0.000 0.596 121 P HA -0.087 nan 4.420 nan 0.000 0.229 121 P C 1.268 178.458 177.300 -0.182 0.000 1.150 121 P CA 0.931 63.616 63.100 -0.692 0.000 0.765 121 P CB -0.048 31.372 31.700 -0.467 0.000 0.783 122 R N -0.342 120.054 120.500 -0.173 0.000 2.189 122 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 122 R C 1.306 177.639 176.300 0.056 0.000 1.012 122 R CA 0.641 56.714 56.100 -0.044 0.000 1.015 122 R CB -0.374 29.888 30.300 -0.063 0.000 0.938 122 R HN 0.261 nan 8.270 nan 0.000 0.472 123 T N -1.041 113.577 114.554 0.107 0.000 2.910 123 T HA 0.168 4.517 4.350 -0.000 0.000 0.293 123 T C -0.326 174.634 174.700 0.433 0.000 1.015 123 T CA -0.353 61.885 62.100 0.231 0.000 1.094 123 T CB 1.677 70.716 68.868 0.285 0.000 0.968 123 T HN 0.194 nan 8.240 nan 0.000 0.521 124 H N 1.294 120.528 119.070 0.273 0.000 3.046 124 H HA 0.206 4.762 4.556 -0.000 0.000 0.361 124 H C -1.556 173.920 175.328 0.247 0.000 1.235 124 H CA -0.885 55.392 56.048 0.382 0.000 1.146 124 H CB 1.648 31.545 29.762 0.225 0.000 1.859 124 H HN 0.806 nan 8.280 nan 0.000 0.548 125 Y N 2.728 122.877 120.300 -0.253 0.000 2.729 125 Y HA 0.223 4.772 4.550 -0.000 0.000 0.331 125 Y C 1.051 176.801 175.900 -0.251 0.000 1.208 125 Y CA 1.688 59.600 58.100 -0.314 0.000 1.521 125 Y CB -0.178 38.239 38.460 -0.071 0.000 1.233 125 Y HN 0.918 nan 8.280 nan 0.000 0.539 126 G N 4.044 112.505 108.800 -0.564 0.000 2.184 126 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 126 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 126 G C -0.104 174.641 174.900 -0.259 0.000 0.995 126 G CA -0.097 44.700 45.100 -0.504 0.000 0.651 126 G HN 0.666 nan 8.290 nan 0.000 0.511 127 Q N 0.099 119.768 119.800 -0.219 0.000 2.261 127 Q HA 0.419 4.759 4.340 -0.000 0.000 0.252 127 Q C 1.314 177.212 176.000 -0.171 0.000 0.915 127 Q CA 0.011 55.727 55.803 -0.145 0.000 0.915 127 Q CB 1.566 30.250 28.738 -0.090 0.000 1.204 127 Q HN 0.341 nan 8.270 nan 0.000 0.421 128 K N 2.161 122.471 120.400 -0.150 0.000 2.057 128 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 128 K C 1.656 178.132 176.600 -0.206 0.000 1.049 128 K CA 1.453 57.626 56.287 -0.190 0.000 0.931 128 K CB -0.102 32.303 32.500 -0.158 0.000 0.714 128 K HN 0.722 nan 8.250 nan 0.000 0.440 129 A N 1.689 124.422 122.820 -0.145 0.000 2.076 129 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 129 A C 1.964 179.515 177.584 -0.055 0.000 1.160 129 A CA 1.574 53.538 52.037 -0.121 0.000 0.653 129 A CB -0.793 18.166 19.000 -0.068 0.000 0.801 129 A HN 0.633 nan 8.150 nan 0.000 0.455 130 I N -3.347 117.186 120.570 -0.062 0.000 3.860 130 I HA 0.282 4.451 4.170 -0.000 0.000 0.319 130 I C -0.126 176.078 176.117 0.145 0.000 1.279 130 I CA -0.265 61.065 61.300 0.049 0.000 1.220 130 I CB -0.135 37.732 38.000 -0.222 0.000 1.027 130 I HN -0.014 nan 8.210 nan 0.000 0.428 131 L N 2.151 123.329 121.223 -0.075 0.000 2.360 131 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 131 L C -0.722 176.105 176.870 -0.072 0.000 1.121 131 L CA 0.086 54.837 54.840 -0.149 0.000 0.845 131 L CB 0.206 41.855 42.059 -0.683 0.000 1.143 131 L HN 0.028 nan 8.230 nan 0.000 0.452 132 F N 3.568 123.544 119.950 0.044 0.000 2.598 132 F HA 0.681 5.208 4.527 -0.000 0.000 0.327 132 F C -0.324 175.707 175.800 0.385 0.000 1.057 132 F CA -0.861 57.234 58.000 0.158 0.000 0.957 132 F CB 1.973 41.062 39.000 0.148 0.000 1.278 132 F HN 0.159 nan 8.300 nan 0.000 0.484 133 L N 3.632 125.183 121.223 0.546 0.000 2.541 133 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 133 L C -2.883 174.232 176.870 0.409 0.000 0.966 133 L CA -1.919 53.217 54.840 0.493 0.000 0.871 133 L CB 1.976 44.368 42.059 0.555 0.000 1.232 133 L HN 0.181 nan 8.230 nan 0.000 0.408 134 P HA 0.310 nan 4.420 nan 0.000 0.274 134 P C -1.118 176.284 177.300 0.169 0.000 1.291 134 P CA -0.051 63.193 63.100 0.239 0.000 0.815 134 P CB 0.556 32.385 31.700 0.215 0.000 0.897 135 L N 7.298 128.613 121.223 0.153 0.000 2.322 135 L HA 0.564 4.904 4.340 -0.000 0.000 0.279 135 L C -2.026 174.855 176.870 0.019 0.000 1.036 135 L CA -1.981 52.903 54.840 0.074 0.000 0.807 135 L CB 1.066 43.164 42.059 0.066 0.000 1.226 135 L HN 0.245 nan 8.230 nan 0.000 0.433 136 P HA 0.187 nan 4.420 nan 0.000 0.281 136 P C -0.582 176.685 177.300 -0.054 0.000 1.249 136 P CA -0.278 62.811 63.100 -0.019 0.000 0.810 136 P CB 2.036 33.730 31.700 -0.010 0.000 1.008 137 V N 0.000 119.878 119.914 -0.061 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 137 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556