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 2p44_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXXX XXSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.761 122.974 120.200 0.022 0.000 2.529 2 E HA -0.031 4.319 4.350 0.001 0.000 0.259 2 E C -0.105 176.514 176.600 0.032 0.000 0.966 2 E CA 0.441 56.858 56.400 0.027 0.000 0.937 2 E CB 0.674 30.391 29.700 0.028 0.000 0.923 2 E HN 0.565 nan 8.360 nan 0.000 0.468 3 T N 1.378 115.954 114.554 0.036 0.000 2.868 3 T HA 0.358 4.708 4.350 0.001 0.000 0.292 3 T C 1.193 175.925 174.700 0.053 0.000 1.028 3 T CA -0.245 61.878 62.100 0.039 0.000 1.059 3 T CB 1.628 70.517 68.868 0.036 0.000 0.991 3 T HN 0.507 nan 8.240 nan 0.000 0.531 4 A N 1.684 124.535 122.820 0.052 0.000 1.940 4 A HA 0.142 4.462 4.320 0.001 0.000 0.219 4 A C 2.642 180.285 177.584 0.098 0.000 1.176 4 A CA 1.878 53.958 52.037 0.072 0.000 0.631 4 A CB -1.526 17.505 19.000 0.052 0.000 0.814 4 A HN 1.258 nan 8.150 nan 0.000 0.446 5 A N -0.160 122.701 122.820 0.069 0.000 1.877 5 A HA 0.168 4.489 4.320 0.001 0.000 0.216 5 A C 2.518 180.187 177.584 0.142 0.000 1.186 5 A CA 2.081 54.167 52.037 0.081 0.000 0.620 5 A CB -1.050 17.971 19.000 0.034 0.000 0.822 5 A HN 1.089 nan 8.150 nan 0.000 0.443 6 A N -0.263 122.618 122.820 0.102 0.000 1.933 6 A HA -0.177 4.144 4.320 0.001 0.000 0.218 6 A C 2.123 179.769 177.584 0.104 0.000 1.175 6 A CA 2.065 54.158 52.037 0.094 0.000 0.628 6 A CB -0.440 18.597 19.000 0.061 0.000 0.814 6 A HN 0.578 nan 8.150 nan 0.000 0.444 7 K N -1.431 119.035 120.400 0.110 0.000 2.057 7 K HA -0.147 4.174 4.320 0.001 0.000 0.206 7 K C 1.796 178.473 176.600 0.129 0.000 1.050 7 K CA 1.579 57.923 56.287 0.094 0.000 0.935 7 K CB -0.355 32.202 32.500 0.094 0.000 0.715 7 K HN 0.398 nan 8.250 nan 0.000 0.439 8 F N 2.222 122.224 119.950 0.086 0.000 2.126 8 F HA -0.196 4.332 4.527 0.001 0.000 0.299 8 F C 1.768 177.646 175.800 0.129 0.000 1.096 8 F CA 1.858 59.958 58.000 0.167 0.000 1.255 8 F CB -0.009 39.076 39.000 0.141 0.000 0.997 8 F HN 0.148 nan 8.300 nan 0.000 0.479 9 E N -0.111 120.220 120.200 0.218 0.000 2.077 9 E HA -0.256 4.094 4.350 0.001 0.000 0.193 9 E C 2.311 178.904 176.600 -0.013 0.000 0.989 9 E CA 1.188 57.647 56.400 0.098 0.000 0.800 9 E CB -0.312 29.478 29.700 0.149 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 1.036 121.530 120.500 -0.011 0.000 2.075 10 R HA -0.162 4.178 4.340 0.001 0.000 0.232 10 R C 2.134 178.371 176.300 -0.105 0.000 1.126 10 R CA 1.519 57.600 56.100 -0.032 0.000 0.963 10 R CB 0.079 30.369 30.300 -0.017 0.000 0.858 10 R HN 0.195 nan 8.270 nan 0.000 0.435 11 Q N -1.507 118.126 119.800 -0.279 0.000 2.187 11 Q HA -0.079 4.262 4.340 0.001 0.000 0.199 11 Q C 1.000 176.451 176.000 -0.914 0.000 0.957 11 Q CA 0.926 56.359 55.803 -0.617 0.000 0.857 11 Q CB 0.398 28.618 28.738 -0.863 0.000 0.929 11 Q HN 0.596 nan 8.270 nan 0.000 0.453 12 H N -2.275 116.534 119.070 -0.435 0.000 3.643 12 H HA 0.236 4.793 4.556 0.001 0.000 0.256 12 H C 0.044 175.204 175.328 -0.279 0.000 1.107 12 H CA -0.052 55.638 56.048 -0.597 0.000 1.175 12 H CB 0.934 30.106 29.762 -0.983 0.000 1.519 12 H HN 0.089 nan 8.280 nan 0.000 0.565 13 M N 1.872 121.435 119.600 -0.061 0.000 2.080 13 M HA 0.182 4.663 4.480 0.001 0.000 0.350 13 M C -0.509 175.860 176.300 0.115 0.000 1.173 13 M CA -0.169 55.159 55.300 0.047 0.000 1.052 13 M CB 0.926 33.570 32.600 0.072 0.000 1.577 13 M HN 0.009 nan 8.290 nan 0.000 0.455 14 D N 2.218 122.705 120.400 0.145 0.000 2.513 14 D HA 0.263 4.904 4.640 0.001 0.000 0.295 14 D C -0.736 175.682 176.300 0.197 0.000 1.202 14 D CA -0.030 54.054 54.000 0.140 0.000 0.849 14 D CB 0.795 41.666 40.800 0.117 0.000 1.116 14 D HN 0.354 nan 8.370 nan 0.000 0.502 15 S N 0.459 116.239 115.700 0.132 0.000 2.572 15 S HA 0.220 4.691 4.470 0.001 0.000 0.279 15 S C 0.348 175.011 174.600 0.104 0.000 1.341 15 S CA -0.559 57.718 58.200 0.127 0.000 1.043 15 S CB 0.899 64.153 63.200 0.089 0.000 0.887 15 S HN 0.391 nan 8.310 nan 0.000 0.516 16 S N 2.536 118.288 115.700 0.086 0.000 2.537 16 S HA 0.376 4.847 4.470 0.001 0.000 0.286 16 S C 0.731 175.348 174.600 0.027 0.000 1.299 16 S CA -0.586 57.637 58.200 0.038 0.000 1.067 16 S CB 0.088 63.296 63.200 0.013 0.000 0.864 16 S HN 0.878 nan 8.310 nan 0.000 0.494 24 N N 0.844 119.585 118.700 0.069 0.000 2.336 24 N HA 0.264 5.005 4.740 0.001 0.000 0.189 24 N C 0.939 176.486 175.510 0.061 0.000 1.113 24 N CA 0.072 53.156 53.050 0.056 0.000 0.858 24 N CB -0.225 38.272 38.487 0.016 0.000 0.970 24 N HN 0.494 nan 8.380 nan 0.000 0.471 25 Y N 0.039 120.330 120.300 -0.016 0.000 2.069 25 Y HA -0.408 4.143 4.550 0.001 0.000 0.278 25 Y C 2.089 177.961 175.900 -0.046 0.000 1.175 25 Y CA 1.962 60.035 58.100 -0.045 0.000 1.134 25 Y CB -0.507 37.928 38.460 -0.042 0.000 0.965 25 Y HN 0.166 nan 8.280 nan 0.000 0.498 26 c N 0.782 119.520 118.600 0.230 0.000 2.457 26 c HA -0.137 4.433 4.570 0.001 0.000 0.278 26 c C 2.480 176.565 174.090 -0.008 0.000 1.309 26 c CA 1.001 57.419 56.329 0.149 0.000 1.735 26 c CB -1.330 41.328 42.510 0.246 0.000 1.992 26 c HN 0.647 nan 8.230 nan 0.000 0.493 27 N N 0.985 119.723 118.700 0.063 0.000 2.084 27 N HA -0.175 4.566 4.740 0.001 0.000 0.190 27 N C 1.761 177.239 175.510 -0.053 0.000 1.030 27 N CA 1.409 54.504 53.050 0.074 0.000 0.849 27 N CB -0.691 37.845 38.487 0.082 0.000 1.012 27 N HN 0.569 nan 8.380 nan 0.000 0.423 28 Q N 0.109 119.825 119.800 -0.140 0.000 2.096 28 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 28 Q C 1.727 177.552 176.000 -0.291 0.000 0.982 28 Q CA 1.423 57.099 55.803 -0.213 0.000 0.850 28 Q CB -0.045 28.531 28.738 -0.270 0.000 0.901 28 Q HN 0.188 nan 8.270 nan 0.000 0.422 29 M N -1.233 118.108 119.600 -0.432 0.000 2.394 29 M HA 0.057 4.538 4.480 0.001 0.000 0.266 29 M C 1.594 177.737 176.300 -0.261 0.000 1.098 29 M CA 0.771 55.760 55.300 -0.519 0.000 1.149 29 M CB -0.293 31.698 32.600 -1.015 0.000 1.369 29 M HN 0.333 nan 8.290 nan 0.000 0.450 30 M N 0.062 119.565 119.600 -0.163 0.000 2.213 30 M HA -0.161 4.319 4.480 0.001 0.000 0.263 30 M C 1.788 178.056 176.300 -0.055 0.000 1.062 30 M CA 1.401 56.630 55.300 -0.117 0.000 1.105 30 M CB -1.052 31.280 32.600 -0.447 0.000 1.385 30 M HN 0.223 nan 8.290 nan 0.000 0.417 31 K N -0.382 119.990 120.400 -0.047 0.000 2.044 31 K HA 0.002 4.322 4.320 0.001 0.000 0.204 31 K C 2.150 178.732 176.600 -0.030 0.000 1.049 31 K CA 1.330 57.608 56.287 -0.014 0.000 0.945 31 K CB -0.176 32.314 32.500 -0.016 0.000 0.724 31 K HN 0.174 nan 8.250 nan 0.000 0.440 32 S N 1.173 116.832 115.700 -0.067 0.000 2.392 32 S HA -0.119 4.351 4.470 0.001 0.000 0.232 32 S C 1.501 176.075 174.600 -0.044 0.000 1.041 32 S CA 1.295 59.453 58.200 -0.070 0.000 1.026 32 S CB -0.116 63.013 63.200 -0.119 0.000 0.845 32 S HN 0.209 nan 8.310 nan 0.000 0.465 33 R N 1.427 121.909 120.500 -0.030 0.000 2.426 33 R HA 0.246 4.587 4.340 0.001 0.000 0.263 33 R C -0.178 176.116 176.300 -0.010 0.000 0.961 33 R CA -0.188 55.905 56.100 -0.010 0.000 1.086 33 R CB -0.993 29.327 30.300 0.034 0.000 1.186 33 R HN 0.323 nan 8.270 nan 0.000 0.537 34 N N 0.558 119.257 118.700 -0.002 0.000 2.735 34 N HA -0.187 4.554 4.740 0.001 0.000 0.248 34 N C 0.337 175.854 175.510 0.012 0.000 1.083 34 N CA 0.644 53.701 53.050 0.012 0.000 0.703 34 N CB -1.528 36.964 38.487 0.007 0.000 1.005 34 N HN 0.321 nan 8.380 nan 0.000 0.550 35 L N -1.027 120.202 121.223 0.011 0.000 2.590 35 L HA 0.115 4.456 4.340 0.001 0.000 0.227 35 L C 1.766 178.678 176.870 0.071 0.000 1.099 35 L CA 1.225 56.068 54.840 0.006 0.000 0.872 35 L CB 0.245 42.275 42.059 -0.048 0.000 1.088 35 L HN 0.321 nan 8.230 nan 0.000 0.479 36 T N -4.812 109.809 114.554 0.111 0.000 3.132 36 T HA 0.083 4.433 4.350 0.001 0.000 0.274 36 T C 1.355 176.215 174.700 0.265 0.000 1.011 36 T CA -0.310 61.920 62.100 0.216 0.000 0.899 36 T CB 0.434 69.429 68.868 0.211 0.000 1.089 36 T HN 0.041 nan 8.240 nan 0.000 0.543 37 K N 1.359 121.866 120.400 0.180 0.000 2.031 37 K HA -0.064 4.256 4.320 0.001 0.000 0.205 37 K C 1.052 177.808 176.600 0.260 0.000 1.049 37 K CA 1.806 58.201 56.287 0.181 0.000 0.939 37 K CB 0.129 32.683 32.500 0.090 0.000 0.717 37 K HN 0.233 nan 8.250 nan 0.000 0.438 38 D N -0.252 120.217 120.400 0.115 0.000 2.380 38 D HA 0.035 4.675 4.640 0.001 0.000 0.212 38 D C 0.247 176.240 176.300 -0.513 0.000 1.021 38 D CA 0.367 54.316 54.000 -0.084 0.000 0.884 38 D CB 0.477 41.234 40.800 -0.072 0.000 1.001 38 D HN 0.316 nan 8.370 nan 0.000 0.506 39 R N -1.201 119.110 120.500 -0.316 0.000 2.728 39 R HA 0.510 4.850 4.340 0.001 0.000 0.274 39 R C -1.403 174.950 176.300 0.088 0.000 1.030 39 R CA -0.771 55.096 56.100 -0.388 0.000 0.876 39 R CB 0.422 30.574 30.300 -0.246 0.000 1.259 39 R HN -0.193 nan 8.270 nan 0.000 0.468 40 c N 1.857 120.563 118.600 0.177 0.000 2.416 40 c HA 0.243 4.813 4.570 0.001 0.000 0.355 40 c C 0.524 174.730 174.090 0.192 0.000 1.211 40 c CA -0.320 56.159 56.329 0.250 0.000 1.699 40 c CB -0.680 41.934 42.510 0.172 0.000 2.310 40 c HN 0.672 nan 8.230 nan 0.000 0.539 41 K N 5.065 125.589 120.400 0.208 0.000 2.419 41 K HA 0.049 4.370 4.320 0.001 0.000 0.282 41 K C -1.416 175.319 176.600 0.225 0.000 1.056 41 K CA -0.715 55.658 56.287 0.144 0.000 1.035 41 K CB 0.736 33.277 32.500 0.067 0.000 0.921 41 K HN 0.347 nan 8.250 nan 0.000 0.472 42 P HA -0.146 nan 4.420 nan 0.000 0.215 42 P C -0.450 176.965 177.300 0.191 0.000 1.153 42 P CA 0.759 63.947 63.100 0.147 0.000 0.853 42 P CB 0.275 32.023 31.700 0.081 0.000 0.788 43 V N -0.869 119.123 119.914 0.130 0.000 2.760 43 V HA 0.498 4.618 4.120 0.001 0.000 0.309 43 V C -0.661 175.432 176.094 -0.001 0.000 1.077 43 V CA -0.617 61.735 62.300 0.088 0.000 0.910 43 V CB 1.979 33.840 31.823 0.063 0.000 1.008 43 V HN -0.059 nan 8.190 nan 0.000 0.424 44 N N 1.145 119.787 118.700 -0.096 0.000 2.308 44 N HA 0.652 5.393 4.740 0.001 0.000 0.283 44 N C -1.223 174.044 175.510 -0.405 0.000 1.105 44 N CA -0.276 52.607 53.050 -0.278 0.000 0.840 44 N CB 2.496 40.724 38.487 -0.431 0.000 1.633 44 N HN 0.652 nan 8.380 nan 0.000 0.476 45 T N 2.299 116.509 114.554 -0.572 0.000 2.807 45 T HA 0.519 4.869 4.350 0.001 0.000 0.279 45 T C -1.020 173.181 174.700 -0.830 0.000 0.993 45 T CA -0.200 61.497 62.100 -0.671 0.000 0.970 45 T CB 0.188 68.490 68.868 -0.943 0.000 0.950 45 T HN 0.239 nan 8.240 nan 0.000 0.441 46 F N 1.604 121.342 119.950 -0.353 0.000 2.450 46 F HA 0.606 5.133 4.527 0.001 0.000 0.332 46 F C 0.091 175.542 175.800 -0.581 0.000 1.093 46 F CA -1.048 56.737 58.000 -0.358 0.000 1.003 46 F CB 1.400 40.316 39.000 -0.141 0.000 1.151 46 F HN 0.179 nan 8.300 nan 0.000 0.474 47 V N 2.896 122.629 119.914 -0.302 0.000 2.435 47 V HA 0.271 4.392 4.120 0.001 0.000 0.290 47 V C -0.185 175.730 176.094 -0.299 0.000 1.030 47 V CA -0.813 61.310 62.300 -0.295 0.000 0.881 47 V CB 1.231 33.037 31.823 -0.029 0.000 0.983 47 V HN 0.683 nan 8.190 nan 0.000 0.445 48 H N 2.909 122.004 119.070 0.042 0.000 2.533 48 H HA 0.471 5.027 4.556 0.001 0.000 0.281 48 H C -0.085 175.264 175.328 0.036 0.000 1.238 48 H CA -0.275 55.790 56.048 0.028 0.000 1.024 48 H CB 0.362 30.114 29.762 -0.016 0.000 1.604 48 H HN 0.619 nan 8.280 nan 0.000 0.531 49 E N 0.793 121.060 120.200 0.112 0.000 2.355 49 E HA 0.277 4.627 4.350 0.001 0.000 0.261 49 E C 0.223 176.878 176.600 0.091 0.000 0.943 49 E CA -0.783 55.673 56.400 0.094 0.000 0.806 49 E CB 1.693 31.442 29.700 0.082 0.000 1.286 49 E HN 0.265 nan 8.360 nan 0.000 0.424 50 S N 0.099 115.846 115.700 0.078 0.000 2.579 50 S HA 0.024 4.495 4.470 0.001 0.000 0.275 50 S C 1.188 175.837 174.600 0.082 0.000 1.345 50 S CA -0.561 57.682 58.200 0.072 0.000 1.031 50 S CB 0.620 63.854 63.200 0.058 0.000 0.892 50 S HN 0.500 nan 8.310 nan 0.000 0.529 51 L N 2.197 123.470 121.223 0.083 0.000 2.042 51 L HA -0.019 4.321 4.340 0.001 0.000 0.210 51 L C 2.581 179.494 176.870 0.071 0.000 1.076 51 L CA 2.393 57.289 54.840 0.094 0.000 0.749 51 L CB -1.599 40.513 42.059 0.087 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.869 121.983 122.820 0.053 0.000 1.902 52 A HA -0.229 4.092 4.320 0.001 0.000 0.217 52 A C 1.973 179.580 177.584 0.038 0.000 1.181 52 A CA 1.944 54.004 52.037 0.039 0.000 0.623 52 A CB -0.834 18.187 19.000 0.035 0.000 0.818 52 A HN 0.524 nan 8.150 nan 0.000 0.443 53 D N -0.569 119.861 120.400 0.049 0.000 2.178 53 D HA -0.064 4.577 4.640 0.001 0.000 0.202 53 D C 1.972 178.301 176.300 0.048 0.000 0.974 53 D CA 1.206 55.237 54.000 0.051 0.000 0.841 53 D CB -0.251 40.585 40.800 0.060 0.000 0.953 53 D HN 0.240 nan 8.370 nan 0.000 0.478 54 V N 0.540 120.492 119.914 0.064 0.000 2.407 54 V HA -0.181 3.939 4.120 0.001 0.000 0.245 54 V C 2.373 178.468 176.094 0.001 0.000 1.041 54 V CA 1.293 63.636 62.300 0.072 0.000 1.040 54 V CB -0.441 31.483 31.823 0.168 0.000 0.671 54 V HN 0.145 nan 8.190 nan 0.000 0.455 55 Q N 0.109 119.903 119.800 -0.010 0.000 2.135 55 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 55 Q C 2.343 178.294 176.000 -0.080 0.000 0.981 55 Q CA 1.766 57.525 55.803 -0.073 0.000 0.856 55 Q CB -0.435 28.280 28.738 -0.039 0.000 0.902 55 Q HN 0.668 nan 8.270 nan 0.000 0.425 56 A N 0.286 123.085 122.820 -0.036 0.000 2.076 56 A HA -0.127 4.194 4.320 0.001 0.000 0.220 56 A C 2.220 179.767 177.584 -0.061 0.000 1.160 56 A CA 1.065 53.085 52.037 -0.029 0.000 0.653 56 A CB -0.470 18.536 19.000 0.011 0.000 0.801 56 A HN 0.226 nan 8.150 nan 0.000 0.455 57 V N -1.032 118.833 119.914 -0.081 0.000 2.594 57 V HA -0.301 3.820 4.120 0.001 0.000 0.253 57 V C 2.387 178.385 176.094 -0.160 0.000 1.069 57 V CA 1.774 64.011 62.300 -0.106 0.000 1.082 57 V CB -1.176 30.597 31.823 -0.082 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.070 118.512 118.600 -0.264 0.000 2.422 58 c HA -0.077 4.494 4.570 0.001 0.000 0.286 58 c C 2.554 176.329 174.090 -0.524 0.000 1.412 58 c CA 1.228 57.234 56.329 -0.538 0.000 1.786 58 c CB -1.298 40.925 42.510 -0.478 0.000 1.835 58 c HN 0.580 nan 8.230 nan 0.000 0.533 59 S N -0.532 115.040 115.700 -0.214 0.000 2.557 59 S HA 0.091 4.562 4.470 0.001 0.000 0.223 59 S C 0.842 175.448 174.600 0.010 0.000 0.969 59 S CA -0.028 58.121 58.200 -0.085 0.000 0.927 59 S CB 0.147 63.335 63.200 -0.020 0.000 0.806 59 S HN 0.706 nan 8.310 nan 0.000 0.489 60 Q N 1.312 121.090 119.800 -0.036 0.000 2.963 60 Q HA 0.339 4.680 4.340 0.001 0.000 0.196 60 Q C 0.062 176.025 176.000 -0.062 0.000 1.137 60 Q CA -0.661 55.002 55.803 -0.232 0.000 0.567 60 Q CB 0.291 28.617 28.738 -0.687 0.000 4.889 60 Q HN 0.047 nan 8.270 nan 0.000 0.337 61 K N 2.270 122.491 120.400 -0.298 0.000 2.349 61 K HA 0.031 4.352 4.320 0.001 0.000 0.289 61 K C -0.454 176.068 176.600 -0.131 0.000 1.064 61 K CA 0.064 56.307 56.287 -0.073 0.000 0.947 61 K CB 0.152 32.607 32.500 -0.075 0.000 1.007 61 K HN 0.398 nan 8.250 nan 0.000 0.478 62 N N 3.826 122.406 118.700 -0.201 0.000 2.452 62 N HA 0.043 4.784 4.740 0.001 0.000 0.266 62 N C -0.651 174.639 175.510 -0.366 0.000 1.209 62 N CA -0.343 52.348 53.050 -0.597 0.000 0.929 62 N CB 0.586 38.846 38.487 -0.378 0.000 1.063 62 N HN 0.338 nan 8.380 nan 0.000 0.472 63 V N 0.607 120.286 119.914 -0.391 0.000 3.130 63 V HA 0.806 4.927 4.120 0.001 0.000 0.310 63 V C -0.149 175.826 176.094 -0.198 0.000 1.158 63 V CA -1.207 60.958 62.300 -0.225 0.000 1.029 63 V CB 1.076 32.794 31.823 -0.175 0.000 1.057 63 V HN 0.673 nan 8.190 nan 0.000 0.436 64 A N 1.053 123.796 122.820 -0.128 0.000 2.440 64 A HA 0.544 4.865 4.320 0.001 0.000 0.251 64 A C 0.533 178.067 177.584 -0.084 0.000 1.089 64 A CA -0.086 51.893 52.037 -0.096 0.000 0.779 64 A CB -0.253 18.707 19.000 -0.067 0.000 1.022 64 A HN 1.220 nan 8.150 nan 0.000 0.492 65 c N 1.679 120.240 118.600 -0.065 0.000 2.705 65 c HA 0.128 4.699 4.570 0.001 0.000 0.382 65 c C 2.095 176.171 174.090 -0.023 0.000 1.322 65 c CA -0.360 55.948 56.329 -0.036 0.000 2.290 65 c CB -0.059 42.439 42.510 -0.020 0.000 2.650 65 c HN 1.054 nan 8.230 nan 0.000 0.695 66 K N 1.600 121.999 120.400 -0.001 0.000 2.103 66 K HA -0.173 4.147 4.320 0.001 0.000 0.207 66 K C 1.700 178.299 176.600 -0.001 0.000 1.048 66 K CA 1.974 58.263 56.287 0.003 0.000 0.930 66 K CB -0.154 32.361 32.500 0.025 0.000 0.716 66 K HN 0.772 nan 8.250 nan 0.000 0.444 67 N N -0.570 118.126 118.700 -0.006 0.000 2.467 67 N HA -0.032 4.708 4.740 0.001 0.000 0.184 67 N C 1.043 176.540 175.510 -0.021 0.000 1.106 67 N CA 1.258 54.299 53.050 -0.015 0.000 0.892 67 N CB 0.630 39.100 38.487 -0.027 0.000 0.969 67 N HN 0.263 nan 8.380 nan 0.000 0.454 68 G N -0.600 108.185 108.800 -0.025 0.000 2.201 68 G HA2 -0.256 3.705 3.960 0.001 0.000 0.212 68 G HA3 -0.256 3.705 3.960 0.001 0.000 0.212 68 G C -0.258 174.623 174.900 -0.033 0.000 0.994 68 G CA -0.040 45.044 45.100 -0.028 0.000 0.644 68 G HN 0.470 nan 8.290 nan 0.000 0.508 69 Q N 0.432 120.210 119.800 -0.037 0.000 2.432 69 Q HA 0.429 4.770 4.340 0.001 0.000 0.264 69 Q C 1.489 177.463 176.000 -0.043 0.000 1.035 69 Q CA 1.069 56.850 55.803 -0.036 0.000 0.908 69 Q CB 0.525 29.238 28.738 -0.042 0.000 1.280 69 Q HN 0.505 nan 8.270 nan 0.000 0.455 70 T N -2.813 111.717 114.554 -0.039 0.000 3.084 70 T HA 0.046 4.397 4.350 0.001 0.000 0.270 70 T C 0.402 175.059 174.700 -0.071 0.000 1.008 70 T CA -0.393 61.669 62.100 -0.063 0.000 0.900 70 T CB 0.016 68.854 68.868 -0.050 0.000 1.084 70 T HN 0.624 nan 8.240 nan 0.000 0.538 71 N N 0.818 119.511 118.700 -0.012 0.000 2.455 71 N HA 0.157 4.897 4.740 0.001 0.000 0.258 71 N C -0.390 175.165 175.510 0.074 0.000 1.158 71 N CA -0.421 52.685 53.050 0.093 0.000 0.893 71 N CB -0.776 37.819 38.487 0.180 0.000 1.173 71 N HN 0.281 nan 8.380 nan 0.000 0.503 72 c N 0.473 118.992 118.600 -0.136 0.000 2.351 72 c HA 0.563 5.134 4.570 0.001 0.000 0.359 72 c C -0.602 173.220 174.090 -0.446 0.000 1.193 72 c CA -0.348 55.908 56.329 -0.122 0.000 2.270 72 c CB -0.149 42.295 42.510 -0.109 0.000 2.369 72 c HN 0.433 nan 8.230 nan 0.000 0.553 73 Y N 0.718 120.947 120.300 -0.118 0.000 2.457 73 Y HA 0.467 5.017 4.550 0.001 0.000 0.343 73 Y C -0.003 175.789 175.900 -0.179 0.000 0.994 73 Y CA -0.398 57.620 58.100 -0.137 0.000 1.031 73 Y CB 1.180 39.562 38.460 -0.130 0.000 1.246 73 Y HN 0.616 nan 8.280 nan 0.000 0.449 74 Q N 1.974 121.707 119.800 -0.111 0.000 2.256 74 Q HA 0.515 4.855 4.340 0.001 0.000 0.257 74 Q C -0.515 175.368 176.000 -0.195 0.000 0.936 74 Q CA -0.847 54.868 55.803 -0.146 0.000 0.903 74 Q CB 1.207 29.845 28.738 -0.167 0.000 1.263 74 Q HN 0.786 nan 8.270 nan 0.000 0.440 75 S N 2.924 118.560 115.700 -0.106 0.000 2.549 75 S HA 0.070 4.540 4.470 0.001 0.000 0.279 75 S C 0.324 174.914 174.600 -0.016 0.000 1.321 75 S CA -0.351 57.805 58.200 -0.074 0.000 1.054 75 S CB 0.380 63.611 63.200 0.052 0.000 0.899 75 S HN 0.670 nan 8.310 nan 0.000 0.497 76 Y N 2.259 122.608 120.300 0.081 0.000 2.200 76 Y HA 0.091 4.642 4.550 0.001 0.000 0.290 76 Y C 2.031 178.050 175.900 0.199 0.000 1.137 76 Y CA 0.968 59.105 58.100 0.063 0.000 1.163 76 Y CB -0.628 37.860 38.460 0.047 0.000 0.988 76 Y HN 0.711 nan 8.280 nan 0.000 0.518 77 S N -0.396 115.517 115.700 0.356 0.000 2.654 77 S HA 0.345 4.816 4.470 0.001 0.000 0.283 77 S C 0.190 174.894 174.600 0.174 0.000 1.180 77 S CA -0.579 57.781 58.200 0.267 0.000 1.021 77 S CB 0.398 63.687 63.200 0.148 0.000 1.018 77 S HN 0.342 nan 8.310 nan 0.000 0.532 78 T N 1.647 116.111 114.554 -0.151 0.000 2.856 78 T HA 0.497 4.848 4.350 0.001 0.000 0.306 78 T C -0.030 174.637 174.700 -0.054 0.000 1.062 78 T CA -0.342 61.598 62.100 -0.268 0.000 1.083 78 T CB 0.140 68.796 68.868 -0.352 0.000 0.984 78 T HN 0.590 nan 8.240 nan 0.000 0.542 79 M N 1.384 120.971 119.600 -0.021 0.000 2.572 79 M HA 0.371 4.852 4.480 0.001 0.000 0.299 79 M C 0.065 176.379 176.300 0.024 0.000 1.205 79 M CA -0.909 54.406 55.300 0.025 0.000 0.876 79 M CB 2.655 35.289 32.600 0.057 0.000 1.728 79 M HN 0.795 nan 8.290 nan 0.000 0.458 80 S N 3.438 119.164 115.700 0.044 0.000 2.488 80 S HA 0.553 5.024 4.470 0.001 0.000 0.278 80 S C -0.630 174.002 174.600 0.054 0.000 1.259 80 S CA -0.517 57.725 58.200 0.070 0.000 1.061 80 S CB -0.338 62.930 63.200 0.112 0.000 0.910 80 S HN 0.557 nan 8.310 nan 0.000 0.491 81 I N 1.530 122.117 120.570 0.029 0.000 2.969 81 I HA 0.664 4.834 4.170 0.001 0.000 0.307 81 I C -0.907 175.182 176.117 -0.046 0.000 1.149 81 I CA -0.822 60.410 61.300 -0.114 0.000 1.008 81 I CB 2.391 40.348 38.000 -0.071 0.000 1.232 81 I HN 0.344 nan 8.210 nan 0.000 0.435 82 T N 2.030 116.518 114.554 -0.110 0.000 2.809 82 T HA 0.339 4.689 4.350 0.001 0.000 0.284 82 T C -1.030 173.660 174.700 -0.016 0.000 0.992 82 T CA -0.307 61.783 62.100 -0.016 0.000 0.957 82 T CB 0.945 69.780 68.868 -0.055 0.000 0.942 82 T HN 0.497 nan 8.240 nan 0.000 0.439 83 D N 2.105 122.503 120.400 -0.004 0.000 2.277 83 D HA 0.314 4.955 4.640 0.001 0.000 0.249 83 D C -0.339 176.002 176.300 0.068 0.000 1.134 83 D CA -0.261 53.738 54.000 -0.002 0.000 0.863 83 D CB 0.817 41.625 40.800 0.013 0.000 1.143 83 D HN 0.485 nan 8.370 nan 0.000 0.458 84 c N 3.689 122.328 118.600 0.066 0.000 2.281 84 c HA 0.527 5.097 4.570 0.001 0.000 0.325 84 c C 0.504 174.723 174.090 0.214 0.000 1.282 84 c CA -0.824 55.589 56.329 0.140 0.000 1.640 84 c CB -0.054 42.479 42.510 0.039 0.000 2.288 84 c HN 0.365 nan 8.230 nan 0.000 0.507 85 R N 1.844 122.529 120.500 0.309 0.000 2.513 85 R HA 0.323 4.663 4.340 0.001 0.000 0.301 85 R C -0.474 175.952 176.300 0.211 0.000 0.968 85 R CA -0.493 55.758 56.100 0.252 0.000 0.872 85 R CB 1.634 32.009 30.300 0.126 0.000 1.177 85 R HN 0.739 nan 8.270 nan 0.000 0.444 86 E N 1.943 122.173 120.200 0.049 0.000 2.502 86 E HA -0.067 4.283 4.350 0.001 0.000 0.261 86 E C 0.273 176.784 176.600 -0.148 0.000 0.974 86 E CA 0.723 56.940 56.400 -0.305 0.000 0.936 86 E CB 0.692 30.252 29.700 -0.233 0.000 0.926 86 E HN 0.518 nan 8.360 nan 0.000 0.459 87 T N -0.190 114.261 114.554 -0.172 0.000 2.847 87 T HA 0.281 4.632 4.350 0.001 0.000 0.279 87 T C 1.344 176.000 174.700 -0.075 0.000 0.984 87 T CA -0.411 61.641 62.100 -0.080 0.000 0.988 87 T CB 1.530 70.364 68.868 -0.058 0.000 1.040 87 T HN 0.444 nan 8.240 nan 0.000 0.528 88 G N 0.144 108.919 108.800 -0.042 0.000 2.448 88 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 88 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 88 G C 1.481 176.358 174.900 -0.038 0.000 1.127 88 G CA 0.562 45.642 45.100 -0.034 0.000 0.766 88 G HN 0.703 nan 8.290 nan 0.000 0.552 89 S N -0.117 115.557 115.700 -0.043 0.000 2.603 89 S HA 0.184 4.655 4.470 0.001 0.000 0.220 89 S C 1.236 175.801 174.600 -0.057 0.000 0.967 89 S CA -0.155 58.020 58.200 -0.040 0.000 0.920 89 S CB 0.149 63.330 63.200 -0.033 0.000 0.773 89 S HN 0.273 nan 8.310 nan 0.000 0.529 90 S N 2.159 117.805 115.700 -0.089 0.000 2.533 90 S HA 0.320 4.791 4.470 0.001 0.000 0.282 90 S C -0.289 174.270 174.600 -0.069 0.000 1.304 90 S CA -0.067 58.059 58.200 -0.123 0.000 1.063 90 S CB 0.217 63.274 63.200 -0.238 0.000 0.881 90 S HN 0.388 nan 8.310 nan 0.000 0.493 91 K N 4.001 124.376 120.400 -0.041 0.000 2.635 91 K HA 0.116 4.436 4.320 0.001 0.000 0.266 91 K C -1.588 175.036 176.600 0.039 0.000 1.033 91 K CA -0.628 55.665 56.287 0.009 0.000 0.919 91 K CB 0.697 33.197 32.500 0.001 0.000 1.289 91 K HN 0.698 nan 8.250 nan 0.000 0.463 92 Y N 5.623 125.912 120.300 -0.018 0.000 2.805 92 Y HA 0.023 4.574 4.550 0.001 0.000 0.337 92 Y C -1.363 174.536 175.900 -0.002 0.000 1.252 92 Y CA -0.302 57.797 58.100 -0.002 0.000 1.515 92 Y CB 0.864 39.329 38.460 0.008 0.000 1.305 92 Y HN 0.528 nan 8.280 nan 0.000 0.600 93 P HA 0.046 nan 4.420 nan 0.000 0.255 93 P C -0.712 176.298 177.300 -0.483 0.000 1.248 93 P CA 0.413 62.803 63.100 -1.183 0.000 0.807 93 P CB 0.312 31.422 31.700 -0.983 0.000 1.150 94 N N 0.676 119.236 118.700 -0.234 0.000 3.034 94 N HA 0.090 4.831 4.740 0.001 0.000 0.265 94 N C -0.174 175.286 175.510 -0.083 0.000 1.166 94 N CA -0.083 52.891 53.050 -0.127 0.000 1.081 94 N CB -0.512 37.923 38.487 -0.087 0.000 1.378 94 N HN 0.119 nan 8.380 nan 0.000 0.520 95 c N 0.871 119.441 118.600 -0.049 0.000 2.656 95 c HA 0.762 5.332 4.570 0.001 0.000 0.391 95 c C 0.956 175.009 174.090 -0.062 0.000 1.300 95 c CA -0.526 55.786 56.329 -0.028 0.000 2.302 95 c CB -0.047 42.560 42.510 0.161 0.000 2.655 95 c HN 0.664 nan 8.230 nan 0.000 0.656 96 A N 1.528 124.181 122.820 -0.279 0.000 2.589 96 A HA 0.784 5.105 4.320 0.001 0.000 0.296 96 A C -1.828 175.511 177.584 -0.409 0.000 1.062 96 A CA -0.396 51.544 52.037 -0.162 0.000 0.686 96 A CB 0.841 19.787 19.000 -0.090 0.000 1.282 96 A HN 0.765 nan 8.150 nan 0.000 0.404 97 Y N 0.609 120.931 120.300 0.037 0.000 2.492 97 Y HA 0.517 5.067 4.550 0.001 0.000 0.346 97 Y C 0.183 176.115 175.900 0.053 0.000 0.997 97 Y CA -0.614 57.517 58.100 0.051 0.000 1.025 97 Y CB 2.313 40.818 38.460 0.073 0.000 1.263 97 Y HN 0.695 nan 8.280 nan 0.000 0.454 98 K N 1.615 122.122 120.400 0.177 0.000 2.205 98 K HA 0.407 4.728 4.320 0.001 0.000 0.279 98 K C -0.839 175.855 176.600 0.156 0.000 1.027 98 K CA -0.185 56.179 56.287 0.130 0.000 0.932 98 K CB 0.858 33.408 32.500 0.082 0.000 1.032 98 K HN 0.718 nan 8.250 nan 0.000 0.466 99 T N 2.739 117.373 114.554 0.132 0.000 2.767 99 T HA 0.247 4.598 4.350 0.001 0.000 0.288 99 T C -0.844 173.902 174.700 0.076 0.000 0.963 99 T CA -0.237 61.940 62.100 0.127 0.000 1.019 99 T CB 1.159 70.113 68.868 0.143 0.000 0.923 99 T HN 0.492 nan 8.240 nan 0.000 0.468 100 T N 4.814 119.403 114.554 0.058 0.000 2.930 100 T HA 0.277 4.628 4.350 0.001 0.000 0.313 100 T C -0.332 174.376 174.700 0.013 0.000 1.019 100 T CA -0.907 61.213 62.100 0.033 0.000 1.004 100 T CB 1.198 70.087 68.868 0.036 0.000 0.987 100 T HN 0.375 nan 8.240 nan 0.000 0.456 101 Q N 1.820 121.618 119.800 -0.003 0.000 2.327 101 Q HA 0.707 5.047 4.340 0.001 0.000 0.254 101 Q C -0.205 175.795 176.000 -0.000 0.000 0.952 101 Q CA -0.215 55.580 55.803 -0.014 0.000 0.884 101 Q CB 1.672 30.390 28.738 -0.034 0.000 1.224 101 Q HN 0.870 nan 8.270 nan 0.000 0.422 102 A N 2.687 125.511 122.820 0.006 0.000 2.583 102 A HA 0.661 4.982 4.320 0.001 0.000 0.289 102 A C -1.161 176.426 177.584 0.004 0.000 1.151 102 A CA -0.862 51.178 52.037 0.005 0.000 0.695 102 A CB 1.343 20.349 19.000 0.009 0.000 1.290 102 A HN 0.741 nan 8.150 nan 0.000 0.419 103 N N 0.365 119.060 118.700 -0.009 0.000 2.623 103 N HA 0.471 5.212 4.740 0.001 0.000 0.256 103 N C -1.306 174.169 175.510 -0.059 0.000 1.045 103 N CA -0.319 52.716 53.050 -0.025 0.000 0.863 103 N CB 1.366 39.836 38.487 -0.028 0.000 1.182 103 N HN 0.526 nan 8.380 nan 0.000 0.523 104 K N 0.557 120.922 120.400 -0.058 0.000 2.482 104 K HA 0.401 4.721 4.320 0.001 0.000 0.257 104 K C -0.918 175.625 176.600 -0.096 0.000 0.969 104 K CA -0.941 55.296 56.287 -0.085 0.000 0.842 104 K CB 1.756 34.260 32.500 0.006 0.000 1.359 104 K HN 0.390 nan 8.250 nan 0.000 0.441 105 H N 1.858 120.945 119.070 0.028 0.000 2.897 105 H HA 0.095 4.651 4.556 0.001 0.000 0.347 105 H C 0.269 175.592 175.328 -0.008 0.000 1.068 105 H CA 0.363 56.418 56.048 0.011 0.000 1.426 105 H CB 0.337 30.099 29.762 -0.001 0.000 1.410 105 H HN 0.493 nan 8.280 nan 0.000 0.597 106 I N 0.423 121.042 120.570 0.082 0.000 2.498 106 I HA 0.507 4.678 4.170 0.001 0.000 0.301 106 I C -0.390 175.614 176.117 -0.189 0.000 0.984 106 I CA -0.862 60.398 61.300 -0.066 0.000 1.204 106 I CB 1.422 39.424 38.000 0.004 0.000 1.362 106 I HN 0.288 nan 8.210 nan 0.000 0.471 107 I N 6.031 126.364 120.570 -0.395 0.000 2.436 107 I HA 0.504 4.675 4.170 0.001 0.000 0.289 107 I C -0.493 175.348 176.117 -0.460 0.000 1.010 107 I CA -0.933 60.175 61.300 -0.319 0.000 1.098 107 I CB 1.981 39.844 38.000 -0.228 0.000 1.266 107 I HN 0.564 nan 8.210 nan 0.000 0.434 108 V N 2.642 122.391 119.914 -0.274 0.000 2.823 108 V HA 0.922 5.042 4.120 0.001 0.000 0.312 108 V C -0.100 175.945 176.094 -0.082 0.000 1.072 108 V CA -0.750 61.407 62.300 -0.238 0.000 0.937 108 V CB 1.665 33.343 31.823 -0.241 0.000 1.013 108 V HN 0.754 nan 8.190 nan 0.000 0.430 109 A N 2.371 125.188 122.820 -0.006 0.000 2.309 109 A HA 0.765 5.085 4.320 0.001 0.000 0.298 109 A C -0.035 177.482 177.584 -0.112 0.000 1.165 109 A CA -0.288 51.765 52.037 0.027 0.000 0.821 109 A CB 0.417 19.472 19.000 0.092 0.000 1.102 109 A HN 1.185 nan 8.150 nan 0.000 0.500 110 c N 1.236 119.728 118.600 -0.180 0.000 2.561 110 c HA 0.848 5.419 4.570 0.001 0.000 0.319 110 c C 0.016 173.811 174.090 -0.492 0.000 1.198 110 c CA -0.520 55.473 56.329 -0.560 0.000 1.665 110 c CB 1.031 42.852 42.510 -1.148 0.000 2.258 110 c HN 0.943 nan 8.230 nan 0.000 0.493 111 E N 0.174 120.104 120.200 -0.451 0.000 2.392 111 E HA 0.594 4.945 4.350 0.001 0.000 0.279 111 E C -0.301 176.299 176.600 -0.000 0.000 0.964 111 E CA -0.255 56.096 56.400 -0.082 0.000 0.777 111 E CB 2.383 32.070 29.700 -0.021 0.000 1.249 111 E HN 1.282 nan 8.360 nan 0.000 0.449 112 G N 1.740 110.636 108.800 0.161 0.000 2.566 112 G HA2 -0.136 3.825 3.960 0.001 0.000 0.599 112 G HA3 -0.136 3.825 3.960 0.001 0.000 0.599 112 G C -1.210 173.779 174.900 0.147 0.000 1.292 112 G CA -0.630 44.535 45.100 0.109 0.000 0.922 112 G HN 0.477 nan 8.290 nan 0.000 0.514 113 N N 1.153 119.899 118.700 0.077 0.000 2.519 113 N HA 0.643 5.384 4.740 0.001 0.000 0.286 113 N C -1.644 173.887 175.510 0.036 0.000 1.079 113 N CA -1.043 52.042 53.050 0.058 0.000 0.878 113 N CB 1.241 39.746 38.487 0.031 0.000 1.375 113 N HN 0.709 nan 8.380 nan 0.000 0.514 114 P HA 0.080 nan 4.420 nan 0.000 0.269 114 P C -0.940 176.407 177.300 0.079 0.000 1.215 114 P CA -0.085 63.042 63.100 0.044 0.000 0.780 114 P CB 0.400 32.113 31.700 0.021 0.000 0.898 115 Y N 2.589 122.844 120.300 -0.075 0.000 2.584 115 Y HA 0.336 4.886 4.550 0.001 0.000 0.351 115 Y C 0.187 176.004 175.900 -0.137 0.000 1.030 115 Y CA -0.352 57.684 58.100 -0.107 0.000 1.332 115 Y CB -0.163 38.217 38.460 -0.133 0.000 1.148 115 Y HN 0.244 nan 8.280 nan 0.000 0.528 116 V N 4.186 123.904 119.914 -0.326 0.000 3.130 116 V HA 0.741 4.862 4.120 0.001 0.000 0.310 116 V C -2.966 172.841 176.094 -0.479 0.000 1.158 116 V CA -3.322 58.775 62.300 -0.338 0.000 1.029 116 V CB 1.990 33.703 31.823 -0.184 0.000 1.057 116 V HN 0.482 nan 8.190 nan 0.000 0.436 117 P HA 0.275 nan 4.420 nan 0.000 0.271 117 P C 0.485 177.368 177.300 -0.695 0.000 1.220 117 P CA 0.241 62.858 63.100 -0.805 0.000 0.768 117 P CB 1.007 31.847 31.700 -1.434 0.000 0.848 118 V N -0.259 119.444 119.914 -0.352 0.000 3.477 118 V HA 0.365 4.486 4.120 0.001 0.000 0.297 118 V C 0.035 176.266 176.094 0.228 0.000 1.433 118 V CA 0.330 62.608 62.300 -0.036 0.000 1.052 118 V CB -0.881 30.936 31.823 -0.010 0.000 0.895 118 V HN 0.560 nan 8.190 nan 0.000 0.438 119 H N -0.200 118.919 119.070 0.082 0.000 3.026 119 H HA 0.550 5.106 4.556 0.001 0.000 0.352 119 H C -1.897 173.542 175.328 0.185 0.000 1.090 119 H CA -0.923 55.241 56.048 0.193 0.000 1.268 119 H CB 1.801 31.603 29.762 0.066 0.000 1.816 119 H HN 0.147 nan 8.280 nan 0.000 0.518 120 F N 4.746 124.350 119.950 -0.577 0.000 2.390 120 F HA 0.213 4.740 4.527 0.001 0.000 0.361 120 F C 0.521 175.798 175.800 -0.870 0.000 1.124 120 F CA -0.100 57.507 58.000 -0.654 0.000 1.149 120 F CB 0.863 39.215 39.000 -1.080 0.000 1.160 120 F HN 0.786 nan 8.300 nan 0.000 0.501 121 D N 3.576 123.512 120.400 -0.772 0.000 2.259 121 D HA 0.370 5.010 4.640 0.001 0.000 0.216 121 D C -0.292 175.883 176.300 -0.208 0.000 0.961 121 D CA 1.048 54.848 54.000 -0.333 0.000 0.878 121 D CB 0.485 41.226 40.800 -0.099 0.000 1.009 121 D HN 0.569 nan 8.370 nan 0.000 0.490 122 A N -1.039 121.537 122.820 -0.407 0.000 2.586 122 A HA 0.585 4.906 4.320 0.001 0.000 0.291 122 A C -1.371 176.123 177.584 -0.150 0.000 1.062 122 A CA -0.312 51.645 52.037 -0.133 0.000 0.666 122 A CB 0.935 19.891 19.000 -0.074 0.000 1.281 122 A HN 0.166 nan 8.150 nan 0.000 0.421 123 S N -0.403 115.332 115.700 0.058 0.000 2.526 123 S HA 0.897 5.368 4.470 0.001 0.000 0.293 123 S C -0.246 174.391 174.600 0.063 0.000 1.092 123 S CA 0.017 58.265 58.200 0.081 0.000 0.980 123 S CB 1.125 64.431 63.200 0.177 0.000 1.048 123 S HN 2.310 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.960 119.914 0.077 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.866 31.823 0.072 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556