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 2xqe_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.426 176.300 0.209 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.745 32.600 0.243 0.000 1.302 2 I N 2.777 123.435 120.570 0.147 0.000 2.662 2 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 2 I C 0.321 176.473 176.117 0.059 0.000 1.046 2 I CA 0.214 61.569 61.300 0.090 0.000 1.361 2 I CB 1.117 39.150 38.000 0.054 0.000 1.429 2 I HN 0.759 nan 8.210 nan 0.000 0.558 3 Q N 4.015 123.823 119.800 0.013 0.000 2.687 3 Q HA 0.510 4.850 4.340 -0.000 0.000 0.295 3 Q C -3.012 172.973 176.000 -0.025 0.000 0.920 3 Q CA -1.965 53.808 55.803 -0.051 0.000 0.766 3 Q CB 1.193 29.842 28.738 -0.148 0.000 1.467 3 Q HN 0.163 nan 8.270 nan 0.000 0.415 4 P HA -0.019 nan 4.420 nan 0.000 0.258 4 P C -0.473 176.831 177.300 0.006 0.000 1.187 4 P CA 1.080 64.171 63.100 -0.016 0.000 0.767 4 P CB 0.465 32.149 31.700 -0.027 0.000 0.770 5 Q N -0.077 119.746 119.800 0.040 0.000 4.764 5 Q HA -0.105 4.235 4.340 -0.000 0.000 0.237 5 Q C -0.118 175.972 176.000 0.150 0.000 0.753 5 Q CA 1.267 57.120 55.803 0.083 0.000 1.007 5 Q CB -2.061 26.704 28.738 0.046 0.000 0.646 5 Q HN 0.437 nan 8.270 nan 0.000 1.113 6 T N 0.773 115.398 114.554 0.119 0.000 2.900 6 T HA 0.339 4.689 4.350 -0.000 0.000 0.307 6 T C -0.416 174.442 174.700 0.263 0.000 1.065 6 T CA 0.300 62.491 62.100 0.152 0.000 1.105 6 T CB 0.283 69.205 68.868 0.091 0.000 0.979 6 T HN 0.134 nan 8.240 nan 0.000 0.544 7 Y N 2.033 122.334 120.300 0.002 0.000 2.328 7 Y HA 0.451 5.001 4.550 -0.000 0.000 0.333 7 Y C -0.829 175.070 175.900 -0.001 0.000 0.958 7 Y CA -1.549 56.550 58.100 -0.001 0.000 1.167 7 Y CB 0.831 39.291 38.460 0.000 0.000 1.151 7 Y HN 0.272 nan 8.280 nan 0.000 0.470 8 L N 2.880 124.120 121.223 0.028 0.000 2.329 8 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 8 L C 0.009 176.872 176.870 -0.013 0.000 1.014 8 L CA -1.826 53.021 54.840 0.012 0.000 0.814 8 L CB 1.250 43.297 42.059 -0.020 0.000 1.257 8 L HN 0.518 nan 8.230 nan 0.000 0.424 9 E N 1.396 121.600 120.200 0.007 0.000 2.373 9 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 9 E C -0.542 176.048 176.600 -0.016 0.000 1.032 9 E CA -0.454 55.948 56.400 0.003 0.000 0.889 9 E CB 1.160 30.869 29.700 0.016 0.000 0.984 9 E HN 0.493 nan 8.360 nan 0.000 0.425 10 V N 1.814 121.721 119.914 -0.011 0.000 2.465 10 V HA 0.683 4.803 4.120 -0.000 0.000 0.279 10 V C 0.281 176.400 176.094 0.041 0.000 1.045 10 V CA -0.076 62.219 62.300 -0.009 0.000 0.938 10 V CB 1.228 33.042 31.823 -0.014 0.000 0.986 10 V HN 0.754 nan 8.190 nan 0.000 0.467 11 A N 3.864 126.701 122.820 0.029 0.000 3.159 11 A HA 0.652 4.972 4.320 -0.000 0.000 0.301 11 A C 0.036 177.655 177.584 0.059 0.000 1.271 11 A CA -0.016 52.076 52.037 0.091 0.000 0.998 11 A CB -1.086 17.918 19.000 0.006 0.000 1.101 11 A HN 1.148 nan 8.150 nan 0.000 0.610 12 D N -1.887 118.593 120.400 0.134 0.000 2.825 12 D HA 0.165 4.805 4.640 -0.000 0.000 0.327 12 D C -0.382 176.089 176.300 0.285 0.000 1.277 12 D CA -0.468 53.548 54.000 0.028 0.000 0.950 12 D CB -0.059 40.706 40.800 -0.059 0.000 1.438 12 D HN -0.011 nan 8.370 nan 0.000 0.526 13 N N -1.580 117.230 118.700 0.185 0.000 2.275 13 N HA 0.044 4.784 4.740 -0.000 0.000 0.236 13 N C 0.847 176.409 175.510 0.086 0.000 1.154 13 N CA 0.251 53.425 53.050 0.206 0.000 0.866 13 N CB -0.248 38.388 38.487 0.249 0.000 1.093 13 N HN 0.491 nan 8.380 nan 0.000 0.515 14 T N -4.102 110.481 114.554 0.049 0.000 2.918 14 T HA 0.064 4.414 4.350 -0.000 0.000 0.271 14 T C 1.549 176.260 174.700 0.019 0.000 1.104 14 T CA 1.479 63.590 62.100 0.019 0.000 1.114 14 T CB -0.392 68.477 68.868 0.001 0.000 0.855 14 T HN 0.493 nan 8.240 nan 0.000 0.518 15 G N 0.957 109.775 108.800 0.029 0.000 2.541 15 G HA2 0.083 4.043 3.960 -0.000 0.000 0.201 15 G HA3 0.083 4.043 3.960 -0.000 0.000 0.201 15 G C 0.454 175.358 174.900 0.006 0.000 1.026 15 G CA -0.142 44.967 45.100 0.016 0.000 0.687 15 G HN 1.126 nan 8.290 nan 0.000 0.492 16 A N 0.057 122.877 122.820 0.000 0.000 2.475 16 A HA 0.654 4.974 4.320 -0.000 0.000 0.239 16 A C 1.271 178.850 177.584 -0.008 0.000 1.087 16 A CA 1.229 53.258 52.037 -0.014 0.000 0.779 16 A CB 0.243 19.227 19.000 -0.027 0.000 1.036 16 A HN 0.450 nan 8.150 nan 0.000 0.506 17 R N -0.538 119.950 120.500 -0.020 0.000 2.496 17 R HA 0.262 4.602 4.340 -0.000 0.000 0.369 17 R C -1.008 175.280 176.300 -0.020 0.000 0.896 17 R CA 0.215 56.307 56.100 -0.014 0.000 1.147 17 R CB 0.254 30.546 30.300 -0.013 0.000 1.697 17 R HN 0.809 nan 8.270 nan 0.000 0.518 18 K N 0.818 121.186 120.400 -0.052 0.000 2.633 18 K HA 0.293 4.613 4.320 -0.000 0.000 0.268 18 K C -1.319 175.153 176.600 -0.213 0.000 1.005 18 K CA -0.293 55.936 56.287 -0.097 0.000 0.976 18 K CB 1.627 34.102 32.500 -0.041 0.000 1.372 18 K HN 0.086 nan 8.250 nan 0.000 0.420 19 I N -0.458 119.947 120.570 -0.276 0.000 2.828 19 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 19 I C -1.080 174.755 176.117 -0.470 0.000 1.101 19 I CA -1.072 60.034 61.300 -0.324 0.000 1.031 19 I CB 2.339 40.232 38.000 -0.178 0.000 1.231 19 I HN 0.547 nan 8.210 nan 0.000 0.427 20 M N 5.168 124.504 119.600 -0.439 0.000 2.227 20 M HA 0.346 4.826 4.480 -0.000 0.000 0.335 20 M C -0.702 175.532 176.300 -0.111 0.000 1.053 20 M CA -0.428 54.680 55.300 -0.319 0.000 0.973 20 M CB 1.472 33.910 32.600 -0.270 0.000 1.623 20 M HN 1.018 nan 8.290 nan 0.000 0.434 21 C N 5.669 124.943 119.300 -0.043 0.000 2.634 21 C HA 0.101 4.561 4.460 -0.000 0.000 0.417 21 C C 1.359 176.342 174.990 -0.013 0.000 1.334 21 C CA -0.109 58.895 59.018 -0.024 0.000 1.829 21 C CB -0.387 27.352 27.740 -0.002 0.000 2.665 21 C HN 0.894 nan 8.230 nan 0.000 0.614 22 I N 2.831 123.389 120.570 -0.019 0.000 4.624 22 I HA 0.296 4.466 4.170 -0.000 0.000 0.327 22 I C 0.567 176.675 176.117 -0.015 0.000 1.295 22 I CA 0.569 61.861 61.300 -0.014 0.000 1.267 22 I CB -0.458 37.531 38.000 -0.018 0.000 1.249 22 I HN 0.785 nan 8.210 nan 0.000 0.440 23 R N 0.931 121.421 120.500 -0.017 0.000 2.664 23 R HA 0.429 4.769 4.340 -0.000 0.000 0.260 23 R C -1.746 174.546 176.300 -0.013 0.000 1.062 23 R CA -0.417 55.673 56.100 -0.016 0.000 0.902 23 R CB 1.546 31.838 30.300 -0.012 0.000 1.258 23 R HN -0.177 nan 8.270 nan 0.000 0.465 24 V N 2.668 122.575 119.914 -0.012 0.000 2.311 24 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 24 V C 0.167 176.267 176.094 0.009 0.000 1.022 24 V CA -0.755 61.545 62.300 -0.000 0.000 0.830 24 V CB 1.161 32.985 31.823 0.002 0.000 1.012 24 V HN 0.673 nan 8.190 nan 0.000 0.452 25 L N 5.855 127.086 121.223 0.013 0.000 2.617 25 L HA 0.289 4.629 4.340 -0.000 0.000 0.282 25 L C 0.688 177.576 176.870 0.031 0.000 1.174 25 L CA 0.619 55.471 54.840 0.020 0.000 1.016 25 L CB -0.596 41.477 42.059 0.023 0.000 1.337 25 L HN 0.876 nan 8.230 nan 0.000 0.460 26 K N 1.157 121.573 120.400 0.027 0.000 1.911 26 K HA 0.388 4.708 4.320 -0.000 0.000 0.312 26 K C 0.672 177.286 176.600 0.025 0.000 0.948 26 K CA -0.414 55.892 56.287 0.032 0.000 0.568 26 K CB -0.161 32.363 32.500 0.039 0.000 3.466 26 K HN 0.383 nan 8.250 nan 0.000 1.230 27 G N 0.787 109.602 108.800 0.025 0.000 2.418 27 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.276 27 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.276 27 G C 0.818 175.727 174.900 0.014 0.000 1.442 27 G CA 0.577 45.689 45.100 0.019 0.000 1.066 27 G HN 0.486 nan 8.290 nan 0.000 0.553 28 S N -1.297 114.409 115.700 0.011 0.000 2.603 28 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 28 S C 0.854 175.457 174.600 0.005 0.000 0.967 28 S CA 0.850 59.054 58.200 0.007 0.000 0.920 28 S CB -0.209 62.995 63.200 0.007 0.000 0.773 28 S HN 0.807 nan 8.310 nan 0.000 0.529 29 N N 0.151 118.855 118.700 0.007 0.000 2.393 29 N HA 0.302 5.042 4.740 -0.000 0.000 0.256 29 N C -0.294 175.219 175.510 0.006 0.000 1.449 29 N CA 0.012 53.063 53.050 0.002 0.000 0.887 29 N CB -0.416 38.072 38.487 0.002 0.000 1.374 29 N HN 0.325 nan 8.380 nan 0.000 0.503 30 A N 0.870 123.699 122.820 0.015 0.000 2.555 30 A HA 0.160 4.480 4.320 -0.000 0.000 0.233 30 A C 1.049 178.636 177.584 0.004 0.000 1.060 30 A CA 0.253 52.309 52.037 0.031 0.000 0.759 30 A CB 0.528 19.553 19.000 0.042 0.000 0.995 30 A HN 0.364 nan 8.150 nan 0.000 0.506 31 K N 0.505 120.919 120.400 0.022 0.000 2.102 31 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 31 K C -0.261 176.182 176.600 -0.262 0.000 1.031 31 K CA 0.914 57.113 56.287 -0.146 0.000 0.962 31 K CB -0.137 32.268 32.500 -0.158 0.000 0.811 31 K HN 0.745 nan 8.250 nan 0.000 0.453 32 Y N -0.084 120.226 120.300 0.017 0.000 2.545 32 Y HA 0.542 5.092 4.550 -0.000 0.000 0.324 32 Y C -0.173 175.738 175.900 0.019 0.000 1.220 32 Y CA -1.462 56.649 58.100 0.019 0.000 1.290 32 Y CB 1.097 39.569 38.460 0.020 0.000 1.355 32 Y HN 0.025 nan 8.280 nan 0.000 0.516 33 A N 0.619 123.554 122.820 0.191 0.000 2.381 33 A HA 0.653 4.973 4.320 -0.000 0.000 0.299 33 A C -0.636 177.009 177.584 0.102 0.000 1.049 33 A CA -0.514 51.590 52.037 0.111 0.000 0.715 33 A CB 1.424 20.461 19.000 0.063 0.000 1.222 33 A HN 0.646 nan 8.150 nan 0.000 0.428 34 T N 0.460 115.064 114.554 0.083 0.000 2.927 34 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 34 T C -0.108 174.625 174.700 0.056 0.000 1.040 34 T CA -0.326 61.816 62.100 0.070 0.000 1.010 34 T CB 1.072 69.978 68.868 0.063 0.000 1.177 34 T HN 0.745 nan 8.240 nan 0.000 0.546 35 V N 2.627 122.575 119.914 0.056 0.000 2.613 35 V HA 0.295 4.415 4.120 -0.000 0.000 0.289 35 V C 1.584 177.715 176.094 0.061 0.000 0.985 35 V CA 1.835 64.160 62.300 0.041 0.000 1.181 35 V CB -0.380 31.483 31.823 0.067 0.000 0.883 35 V HN 1.249 nan 8.190 nan 0.000 0.465 36 G N 3.704 112.532 108.800 0.047 0.000 2.480 36 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.193 36 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.193 36 G C -0.077 174.927 174.900 0.174 0.000 1.004 36 G CA -0.173 45.015 45.100 0.145 0.000 0.696 36 G HN 0.601 nan 8.290 nan 0.000 0.478 37 D N 0.662 121.112 120.400 0.083 0.000 2.354 37 D HA 0.509 5.149 4.640 -0.000 0.000 0.247 37 D C 0.530 176.842 176.300 0.019 0.000 1.138 37 D CA 0.017 54.065 54.000 0.080 0.000 0.958 37 D CB 2.045 42.883 40.800 0.064 0.000 1.144 37 D HN 0.184 nan 8.370 nan 0.000 0.458 38 V N 1.735 121.677 119.914 0.046 0.000 2.481 38 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 38 V C 0.558 176.652 176.094 -0.000 0.000 1.042 38 V CA -0.629 61.676 62.300 0.009 0.000 0.928 38 V CB 1.015 32.872 31.823 0.057 0.000 0.986 38 V HN 0.391 nan 8.190 nan 0.000 0.462 39 I N 1.614 122.170 120.570 -0.025 0.000 3.206 39 I HA 0.838 5.008 4.170 -0.000 0.000 0.313 39 I C -0.959 175.142 176.117 -0.027 0.000 1.103 39 I CA -1.192 60.096 61.300 -0.021 0.000 0.985 39 I CB 2.568 40.551 38.000 -0.028 0.000 1.240 39 I HN 0.255 nan 8.210 nan 0.000 0.464 40 V N 2.436 122.335 119.914 -0.025 0.000 2.284 40 V HA 0.721 4.841 4.120 -0.000 0.000 0.274 40 V C 0.444 176.516 176.094 -0.036 0.000 1.023 40 V CA -0.399 61.885 62.300 -0.027 0.000 0.808 40 V CB 0.354 32.167 31.823 -0.018 0.000 1.035 40 V HN 0.897 nan 8.190 nan 0.000 0.445 41 A N 3.157 125.947 122.820 -0.049 0.000 2.282 41 A HA 0.835 5.155 4.320 -0.000 0.000 0.319 41 A C 0.211 177.755 177.584 -0.066 0.000 1.121 41 A CA -0.398 51.599 52.037 -0.066 0.000 0.836 41 A CB 1.540 20.487 19.000 -0.088 0.000 1.146 41 A HN 0.720 nan 8.150 nan 0.000 0.494 42 S N 0.134 115.786 115.700 -0.082 0.000 2.525 42 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 42 S C -0.489 174.047 174.600 -0.106 0.000 1.152 42 S CA -0.519 57.637 58.200 -0.073 0.000 1.072 42 S CB 0.732 63.898 63.200 -0.057 0.000 1.027 42 S HN 0.732 nan 8.310 nan 0.000 0.500 43 V N 7.100 126.965 119.914 -0.081 0.000 2.372 43 V HA 0.266 4.386 4.120 -0.000 0.000 0.261 43 V C 1.057 177.098 176.094 -0.089 0.000 1.055 43 V CA -0.291 61.956 62.300 -0.089 0.000 0.930 43 V CB 0.743 32.532 31.823 -0.057 0.000 1.031 43 V HN 0.833 nan 8.190 nan 0.000 0.479 44 K N 2.847 123.161 120.400 -0.143 0.000 2.314 44 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 44 K C 0.615 177.195 176.600 -0.033 0.000 1.045 44 K CA 0.473 56.701 56.287 -0.099 0.000 0.988 44 K CB 0.711 33.082 32.500 -0.216 0.000 0.783 44 K HN 0.750 nan 8.250 nan 0.000 0.484 45 E N -0.351 119.821 120.200 -0.047 0.000 2.307 45 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 45 E C -1.897 174.690 176.600 -0.022 0.000 0.900 45 E CA -0.370 56.022 56.400 -0.013 0.000 0.790 45 E CB 1.786 31.494 29.700 0.014 0.000 1.261 45 E HN 0.064 nan 8.360 nan 0.000 0.405 46 A N 4.165 126.977 122.820 -0.013 0.000 2.485 46 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 46 A C -1.072 176.508 177.584 -0.008 0.000 1.147 46 A CA -0.687 51.342 52.037 -0.013 0.000 0.750 46 A CB 1.077 20.069 19.000 -0.014 0.000 1.331 46 A HN 0.624 nan 8.150 nan 0.000 0.419 47 I N 0.891 121.456 120.570 -0.008 0.000 2.566 47 I HA 0.334 4.504 4.170 -0.000 0.000 0.303 47 I C -1.302 174.812 176.117 -0.005 0.000 0.983 47 I CA -1.856 59.439 61.300 -0.008 0.000 1.235 47 I CB 1.912 39.906 38.000 -0.011 0.000 1.386 47 I HN 0.574 nan 8.210 nan 0.000 0.494 48 P HA -0.269 nan 4.420 nan 0.000 0.227 48 P C 0.533 177.831 177.300 -0.002 0.000 0.791 48 P CA 1.649 64.746 63.100 -0.004 0.000 1.075 48 P CB 0.013 31.711 31.700 -0.004 0.000 0.728 49 R N -0.470 120.029 120.500 -0.001 0.000 1.485 49 R HA 0.438 4.778 4.340 -0.000 0.000 0.072 49 R C 0.951 177.251 176.300 0.001 0.000 0.482 49 R CA 0.952 57.052 56.100 0.000 0.000 2.045 49 R CB -1.774 28.527 30.300 0.002 0.000 0.531 49 R HN 0.554 nan 8.270 nan 0.000 0.758 50 G N -1.617 107.186 108.800 0.004 0.000 2.719 50 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 50 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 50 G C 0.438 175.339 174.900 0.002 0.000 1.201 50 G CA 0.095 45.198 45.100 0.005 0.000 0.768 50 G HN 0.605 nan 8.290 nan 0.000 0.629 51 A N 0.126 122.947 122.820 0.003 0.000 2.178 51 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 51 A C 1.264 178.845 177.584 -0.004 0.000 1.157 51 A CA 2.209 54.245 52.037 -0.000 0.000 0.689 51 A CB -0.070 18.930 19.000 -0.000 0.000 0.787 51 A HN 1.909 nan 8.150 nan 0.000 0.465 52 V N -1.185 118.726 119.914 -0.005 0.000 3.007 52 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 52 V C -0.815 175.273 176.094 -0.010 0.000 1.120 52 V CA -0.966 61.328 62.300 -0.010 0.000 0.980 52 V CB 2.198 34.012 31.823 -0.015 0.000 1.033 52 V HN 0.337 nan 8.190 nan 0.000 0.429 53 K N 0.888 121.281 120.400 -0.013 0.000 2.477 53 K HA 0.555 4.875 4.320 -0.000 0.000 0.255 53 K C -0.811 175.779 176.600 -0.016 0.000 0.952 53 K CA -0.838 55.442 56.287 -0.012 0.000 0.826 53 K CB 1.940 34.435 32.500 -0.008 0.000 1.331 53 K HN 0.724 nan 8.250 nan 0.000 0.437 54 E N 0.227 120.417 120.200 -0.016 0.000 2.534 54 E HA 0.109 4.459 4.350 -0.000 0.000 0.264 54 E C 0.812 177.402 176.600 -0.016 0.000 0.981 54 E CA 1.461 57.849 56.400 -0.019 0.000 0.948 54 E CB 0.137 29.831 29.700 -0.011 0.000 0.934 54 E HN 0.796 nan 8.360 nan 0.000 0.459 55 G N 2.627 111.415 108.800 -0.020 0.000 2.284 55 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 55 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 55 G C -0.237 174.652 174.900 -0.018 0.000 1.009 55 G CA -0.084 45.008 45.100 -0.015 0.000 0.625 55 G HN 0.575 nan 8.290 nan 0.000 0.501 56 D N 0.736 121.123 120.400 -0.021 0.000 2.443 56 D HA 0.433 5.073 4.640 -0.000 0.000 0.239 56 D C 0.432 176.716 176.300 -0.027 0.000 1.136 56 D CA 0.141 54.129 54.000 -0.021 0.000 0.879 56 D CB 1.717 42.504 40.800 -0.022 0.000 1.195 56 D HN 0.221 nan 8.370 nan 0.000 0.443 57 V N 3.260 123.161 119.914 -0.023 0.000 2.333 57 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 57 V C 0.393 176.472 176.094 -0.026 0.000 1.028 57 V CA -0.510 61.775 62.300 -0.025 0.000 0.851 57 V CB 0.998 32.810 31.823 -0.019 0.000 1.000 57 V HN 0.410 nan 8.190 nan 0.000 0.456 58 V N 3.150 123.044 119.914 -0.034 0.000 3.103 58 V HA 0.719 4.839 4.120 -0.000 0.000 0.318 58 V C -0.482 175.592 176.094 -0.035 0.000 1.114 58 V CA -1.149 61.131 62.300 -0.033 0.000 1.020 58 V CB 2.180 33.980 31.823 -0.038 0.000 1.085 58 V HN 0.696 nan 8.190 nan 0.000 0.446 59 K N 1.290 121.671 120.400 -0.032 0.000 2.244 59 K HA 0.858 5.178 4.320 -0.000 0.000 0.260 59 K C -0.505 176.065 176.600 -0.051 0.000 0.951 59 K CA -0.186 56.082 56.287 -0.032 0.000 0.826 59 K CB 1.881 34.371 32.500 -0.017 0.000 1.108 59 K HN 1.169 nan 8.250 nan 0.000 0.433 60 A N 1.781 124.560 122.820 -0.068 0.000 2.569 60 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 60 A C -1.600 175.895 177.584 -0.149 0.000 1.136 60 A CA -0.721 51.253 52.037 -0.105 0.000 0.710 60 A CB 1.839 20.781 19.000 -0.098 0.000 1.303 60 A HN 0.445 nan 8.150 nan 0.000 0.413 61 V N 0.649 120.424 119.914 -0.232 0.000 2.628 61 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 61 V C -0.793 175.150 176.094 -0.252 0.000 1.045 61 V CA -0.549 61.548 62.300 -0.340 0.000 0.905 61 V CB 1.751 33.125 31.823 -0.749 0.000 0.997 61 V HN 0.819 nan 8.190 nan 0.000 0.436 62 V N 7.449 127.250 119.914 -0.187 0.000 2.427 62 V HA 0.163 4.283 4.120 -0.000 0.000 0.268 62 V C 1.094 177.104 176.094 -0.141 0.000 1.046 62 V CA 0.633 62.856 62.300 -0.127 0.000 0.970 62 V CB 1.101 32.887 31.823 -0.061 0.000 1.001 62 V HN 0.951 nan 8.190 nan 0.000 0.476 63 V N 2.533 122.350 119.914 -0.160 0.000 3.565 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.260 63 V C 0.747 176.674 176.094 -0.279 0.000 1.231 63 V CA 0.362 62.550 62.300 -0.185 0.000 1.100 63 V CB -0.289 31.420 31.823 -0.190 0.000 0.807 63 V HN 0.789 nan 8.190 nan 0.000 0.454 64 R N 0.584 120.917 120.500 -0.277 0.000 2.604 64 R HA 0.643 4.983 4.340 -0.000 0.000 0.270 64 R C -1.031 175.211 176.300 -0.096 0.000 1.052 64 R CA 0.255 56.105 56.100 -0.417 0.000 0.902 64 R CB 2.276 32.164 30.300 -0.686 0.000 1.233 64 R HN 0.475 nan 8.270 nan 0.000 0.455 65 T N -1.956 112.658 114.554 0.100 0.000 2.906 65 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 65 T C 0.351 175.174 174.700 0.205 0.000 1.075 65 T CA -1.027 61.150 62.100 0.129 0.000 1.005 65 T CB 2.600 71.536 68.868 0.113 0.000 1.136 65 T HN 0.592 nan 8.240 nan 0.000 0.498 66 K N -0.128 120.353 120.400 0.135 0.000 2.356 66 K HA 0.204 4.524 4.320 -0.000 0.000 0.195 66 K C 0.670 177.319 176.600 0.082 0.000 1.037 66 K CA 0.145 56.504 56.287 0.120 0.000 1.014 66 K CB 0.152 32.706 32.500 0.090 0.000 0.815 66 K HN 0.420 nan 8.250 nan 0.000 0.507 67 K N 3.058 123.502 120.400 0.073 0.000 2.231 67 K HA 0.008 4.328 4.320 -0.000 0.000 0.255 67 K C -1.050 175.571 176.600 0.035 0.000 1.108 67 K CA -0.505 55.806 56.287 0.040 0.000 0.997 67 K CB 0.093 32.609 32.500 0.027 0.000 1.549 67 K HN 0.124 nan 8.250 nan 0.000 0.419 68 E N 3.716 123.929 120.200 0.021 0.000 3.669 68 E HA -0.234 4.116 4.350 -0.000 0.000 0.307 68 E C -0.620 175.989 176.600 0.014 0.000 0.807 68 E CA 1.029 57.432 56.400 0.004 0.000 1.014 68 E CB -0.237 29.449 29.700 -0.023 0.000 0.979 68 E HN 0.530 nan 8.360 nan 0.000 0.535 69 I N 2.437 123.023 120.570 0.027 0.000 2.304 69 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 69 I C 0.883 177.008 176.117 0.013 0.000 1.018 69 I CA -0.623 60.697 61.300 0.034 0.000 1.260 69 I CB 0.699 38.742 38.000 0.071 0.000 1.390 69 I HN 0.238 nan 8.210 nan 0.000 0.475 70 K N 5.997 126.401 120.400 0.005 0.000 2.249 70 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 70 K C -0.165 176.438 176.600 0.005 0.000 1.033 70 K CA -0.651 55.635 56.287 -0.001 0.000 0.946 70 K CB 0.819 33.315 32.500 -0.007 0.000 1.005 70 K HN 0.434 nan 8.250 nan 0.000 0.469 71 R N 2.761 123.263 120.500 0.003 0.000 2.532 71 R HA 0.156 4.496 4.340 -0.000 0.000 0.272 71 R C -1.590 174.712 176.300 0.004 0.000 1.032 71 R CA -1.863 54.241 56.100 0.007 0.000 1.089 71 R CB 0.363 30.667 30.300 0.006 0.000 1.098 71 R HN 0.542 nan 8.270 nan 0.000 0.526 72 P HA -0.133 nan 4.420 nan 0.000 0.222 72 P C -0.106 177.196 177.300 0.002 0.000 1.147 72 P CA 1.276 64.379 63.100 0.004 0.000 0.790 72 P CB 0.149 31.852 31.700 0.006 0.000 0.780 73 D N -2.402 117.999 120.400 0.002 0.000 2.427 73 D HA 0.309 4.949 4.640 -0.000 0.000 0.224 73 D C 1.290 177.588 176.300 -0.003 0.000 1.157 73 D CA 0.035 54.034 54.000 -0.000 0.000 0.828 73 D CB -0.443 40.357 40.800 0.000 0.000 0.974 73 D HN 0.160 nan 8.370 nan 0.000 0.498 74 G N 0.115 108.913 108.800 -0.004 0.000 2.205 74 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 74 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 74 G C 0.607 175.501 174.900 -0.010 0.000 0.980 74 G CA 0.542 45.638 45.100 -0.006 0.000 0.632 74 G HN 0.787 nan 8.290 nan 0.000 0.533 75 S N -0.481 115.213 115.700 -0.010 0.000 2.694 75 S HA 0.922 5.392 4.470 -0.000 0.000 0.278 75 S C 0.085 174.673 174.600 -0.019 0.000 1.152 75 S CA 0.485 58.676 58.200 -0.016 0.000 1.010 75 S CB 2.320 65.510 63.200 -0.016 0.000 1.104 75 S HN 2.062 nan 8.310 nan 0.000 0.547 76 A N -0.172 122.629 122.820 -0.031 0.000 2.517 76 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 76 A C -1.341 176.199 177.584 -0.073 0.000 1.050 76 A CA -0.569 51.444 52.037 -0.040 0.000 0.694 76 A CB 1.054 20.032 19.000 -0.037 0.000 1.277 76 A HN 0.858 nan 8.150 nan 0.000 0.400 77 I N 0.980 121.498 120.570 -0.087 0.000 2.603 77 I HA 0.864 5.034 4.170 -0.000 0.000 0.300 77 I C -0.130 175.847 176.117 -0.232 0.000 1.017 77 I CA -0.636 60.549 61.300 -0.193 0.000 1.098 77 I CB 1.591 39.498 38.000 -0.156 0.000 1.279 77 I HN 0.769 nan 8.210 nan 0.000 0.437 78 R N 5.631 125.872 120.500 -0.432 0.000 2.536 78 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 78 R C -2.107 173.913 176.300 -0.467 0.000 1.113 78 R CA -0.459 55.465 56.100 -0.294 0.000 0.948 78 R CB 0.930 31.154 30.300 -0.126 0.000 1.237 78 R HN 0.476 nan 8.270 nan 0.000 0.441 79 F N 1.270 121.228 119.950 0.013 0.000 2.497 79 F HA 0.316 4.843 4.527 -0.000 0.000 0.331 79 F C 1.138 176.947 175.800 0.016 0.000 1.060 79 F CA -0.741 57.268 58.000 0.015 0.000 0.989 79 F CB 1.310 40.321 39.000 0.017 0.000 1.245 79 F HN 0.548 nan 8.300 nan 0.000 0.486 80 D N -0.017 120.515 120.400 0.221 0.000 2.363 80 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 80 D C -0.435 175.933 176.300 0.114 0.000 1.020 80 D CA 0.919 54.994 54.000 0.125 0.000 0.892 80 D CB -0.239 40.618 40.800 0.095 0.000 0.900 80 D HN 0.571 nan 8.370 nan 0.000 0.531 81 D N -2.043 118.441 120.400 0.140 0.000 2.713 81 D HA 0.121 4.761 4.640 -0.000 0.000 0.306 81 D C -1.081 175.262 176.300 0.072 0.000 1.299 81 D CA -0.791 53.262 54.000 0.088 0.000 0.823 81 D CB 0.375 41.211 40.800 0.060 0.000 1.353 81 D HN -0.313 nan 8.370 nan 0.000 0.447 82 N N -0.413 118.313 118.700 0.043 0.000 2.479 82 N HA 0.655 5.395 4.740 -0.000 0.000 0.261 82 N C -0.961 174.539 175.510 -0.017 0.000 0.979 82 N CA -0.328 52.732 53.050 0.018 0.000 0.930 82 N CB 1.756 40.267 38.487 0.040 0.000 1.172 82 N HN 0.632 nan 8.380 nan 0.000 0.499 83 A N 1.238 124.016 122.820 -0.070 0.000 2.313 83 A HA 0.993 5.313 4.320 -0.000 0.000 0.323 83 A C -0.640 176.886 177.584 -0.097 0.000 1.133 83 A CA -0.489 51.500 52.037 -0.081 0.000 0.847 83 A CB 1.474 20.407 19.000 -0.112 0.000 1.308 83 A HN 0.651 nan 8.150 nan 0.000 0.475 84 A N -0.953 121.813 122.820 -0.091 0.000 2.557 84 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 84 A C -1.737 175.783 177.584 -0.106 0.000 1.139 84 A CA -0.368 51.602 52.037 -0.112 0.000 0.665 84 A CB 0.840 19.780 19.000 -0.100 0.000 1.285 84 A HN 1.555 nan 8.150 nan 0.000 0.433 85 V N 0.905 120.741 119.914 -0.131 0.000 2.623 85 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 85 V C -0.818 175.209 176.094 -0.112 0.000 1.054 85 V CA -0.306 61.926 62.300 -0.114 0.000 0.882 85 V CB 1.530 33.273 31.823 -0.134 0.000 1.002 85 V HN 0.733 nan 8.190 nan 0.000 0.424 86 I N 6.076 126.599 120.570 -0.078 0.000 2.754 86 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 86 I C 0.134 176.212 176.117 -0.065 0.000 1.166 86 I CA 0.800 62.059 61.300 -0.068 0.000 1.417 86 I CB 0.204 38.176 38.000 -0.047 0.000 1.382 86 I HN 0.302 nan 8.210 nan 0.000 0.588 87 I N 3.781 124.317 120.570 -0.056 0.000 3.067 87 I HA 0.414 4.584 4.170 -0.000 0.000 0.312 87 I C -0.323 175.784 176.117 -0.016 0.000 1.073 87 I CA -0.974 60.304 61.300 -0.036 0.000 1.016 87 I CB 1.597 39.574 38.000 -0.038 0.000 1.227 87 I HN 0.628 nan 8.210 nan 0.000 0.456 88 N N 0.891 119.592 118.700 0.001 0.000 2.477 88 N HA 0.282 5.022 4.740 -0.000 0.000 0.284 88 N C 0.261 175.779 175.510 0.014 0.000 1.182 88 N CA -0.631 52.422 53.050 0.004 0.000 0.949 88 N CB 0.329 38.820 38.487 0.006 0.000 1.204 88 N HN 0.299 nan 8.380 nan 0.000 0.526 89 N N -0.079 118.627 118.700 0.011 0.000 2.132 89 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 89 N C -0.082 175.444 175.510 0.026 0.000 1.015 89 N CA 1.405 54.464 53.050 0.016 0.000 0.864 89 N CB -0.279 38.214 38.487 0.010 0.000 1.006 89 N HN 0.633 nan 8.380 nan 0.000 0.430 90 Q N 1.218 121.033 119.800 0.025 0.000 2.642 90 Q HA 0.279 4.619 4.340 -0.000 0.000 0.319 90 Q C -0.016 176.014 176.000 0.051 0.000 1.030 90 Q CA -0.146 55.675 55.803 0.030 0.000 0.943 90 Q CB -0.889 27.860 28.738 0.019 0.000 1.323 90 Q HN 0.277 nan 8.270 nan 0.000 0.419 91 L N 0.073 121.340 121.223 0.073 0.000 4.173 91 L HA -0.311 4.029 4.340 -0.000 0.000 0.475 91 L C 0.147 177.104 176.870 0.144 0.000 1.115 91 L CA 0.667 55.589 54.840 0.136 0.000 0.702 91 L CB -1.491 40.703 42.059 0.225 0.000 1.615 91 L HN 0.403 nan 8.230 nan 0.000 0.803 92 E N 1.727 121.974 120.200 0.078 0.000 2.266 92 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 92 E C -2.339 174.277 176.600 0.027 0.000 0.879 92 E CA -2.351 54.086 56.400 0.061 0.000 0.762 92 E CB 2.314 32.037 29.700 0.038 0.000 1.199 92 E HN -0.023 nan 8.360 nan 0.000 0.422 93 P HA 0.002 nan 4.420 nan 0.000 0.268 93 P C -0.218 177.072 177.300 -0.017 0.000 1.205 93 P CA 0.053 63.142 63.100 -0.019 0.000 0.771 93 P CB 0.830 32.511 31.700 -0.032 0.000 0.858 94 R N 1.865 122.351 120.500 -0.023 0.000 2.246 94 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 94 R C 1.437 177.727 176.300 -0.017 0.000 0.984 94 R CA 0.336 56.426 56.100 -0.016 0.000 1.015 94 R CB -0.359 29.932 30.300 -0.016 0.000 0.930 94 R HN 0.546 nan 8.270 nan 0.000 0.475 95 G N 0.317 109.100 108.800 -0.028 0.000 2.543 95 G HA2 0.187 4.147 3.960 -0.000 0.000 0.290 95 G HA3 0.187 4.147 3.960 -0.000 0.000 0.290 95 G C 0.520 175.396 174.900 -0.040 0.000 1.310 95 G CA 0.022 45.104 45.100 -0.031 0.000 1.025 95 G HN 0.181 nan 8.290 nan 0.000 0.502 96 T N -3.510 111.016 114.554 -0.048 0.000 3.111 96 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 96 T C 0.627 175.273 174.700 -0.090 0.000 0.983 96 T CA -0.311 61.759 62.100 -0.050 0.000 0.900 96 T CB 0.273 69.128 68.868 -0.022 0.000 1.132 96 T HN 0.411 nan 8.240 nan 0.000 0.531 97 R N -0.103 120.298 120.500 -0.165 0.000 2.728 97 R HA 0.687 5.027 4.340 -0.000 0.000 0.274 97 R C -2.232 173.766 176.300 -0.503 0.000 1.030 97 R CA -0.668 55.245 56.100 -0.311 0.000 0.876 97 R CB 1.989 32.088 30.300 -0.336 0.000 1.259 97 R HN 0.173 nan 8.270 nan 0.000 0.468 98 V N 2.050 121.539 119.914 -0.707 0.000 2.697 98 V HA 0.500 4.620 4.120 -0.000 0.000 0.296 98 V C -1.605 174.073 176.094 -0.693 0.000 1.140 98 V CA -0.698 61.201 62.300 -0.670 0.000 0.921 98 V CB 1.257 32.899 31.823 -0.302 0.000 1.036 98 V HN 0.578 nan 8.190 nan 0.000 0.438 99 F N 4.487 124.419 119.950 -0.030 0.000 2.370 99 F HA 0.904 5.431 4.527 0.000 0.000 0.319 99 F C 1.224 177.004 175.800 -0.034 0.000 1.129 99 F CA 0.328 58.313 58.000 -0.024 0.000 1.109 99 F CB 0.788 39.776 39.000 -0.020 0.000 1.262 99 F HN 1.148 nan 8.300 nan 0.000 0.534 100 G N 1.359 110.250 108.800 0.152 0.000 2.801 100 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 100 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 100 G C -2.858 172.050 174.900 0.012 0.000 1.507 100 G CA -1.312 43.831 45.100 0.072 0.000 0.980 100 G HN 0.569 nan 8.290 nan 0.000 0.589 101 P HA 0.430 nan 4.420 nan 0.000 0.270 101 P C 0.254 177.500 177.300 -0.090 0.000 1.227 101 P CA 0.626 63.750 63.100 0.039 0.000 0.788 101 P CB 1.227 33.039 31.700 0.187 0.000 0.926 102 V N -2.975 116.915 119.914 -0.040 0.000 2.971 102 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 102 V C -0.543 175.579 176.094 0.047 0.000 1.130 102 V CA -1.352 60.884 62.300 -0.106 0.000 0.964 102 V CB 1.451 33.228 31.823 -0.077 0.000 1.029 102 V HN 0.727 nan 8.190 nan 0.000 0.427 103 A N 4.427 127.292 122.820 0.076 0.000 2.425 103 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 103 A C 1.237 178.889 177.584 0.113 0.000 1.084 103 A CA 0.019 52.171 52.037 0.191 0.000 0.781 103 A CB 0.233 19.379 19.000 0.243 0.000 1.019 103 A HN 1.278 nan 8.150 nan 0.000 0.490 104 R N 1.074 121.636 120.500 0.104 0.000 2.377 104 R HA -0.111 4.229 4.340 -0.000 0.000 0.207 104 R C 0.226 176.570 176.300 0.073 0.000 1.075 104 R CA 1.529 57.674 56.100 0.075 0.000 1.035 104 R CB -0.207 30.128 30.300 0.058 0.000 0.857 104 R HN 0.724 nan 8.270 nan 0.000 0.475 105 E N 1.486 121.738 120.200 0.086 0.000 2.150 105 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 105 E C 1.824 178.486 176.600 0.104 0.000 0.985 105 E CA 0.949 57.399 56.400 0.083 0.000 0.814 105 E CB -0.146 29.607 29.700 0.089 0.000 0.752 105 E HN 0.332 nan 8.360 nan 0.000 0.466 106 L N 0.201 121.502 121.223 0.129 0.000 2.081 106 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 106 L C 2.530 179.490 176.870 0.150 0.000 1.080 106 L CA 1.296 56.265 54.840 0.216 0.000 0.754 106 L CB -0.351 41.819 42.059 0.184 0.000 0.893 106 L HN 0.104 nan 8.230 nan 0.000 0.433 107 R N 0.834 121.385 120.500 0.084 0.000 2.096 107 R HA -0.196 4.144 4.340 -0.000 0.000 0.229 107 R C 1.918 178.221 176.300 0.005 0.000 1.134 107 R CA 1.948 58.072 56.100 0.040 0.000 0.917 107 R CB -0.262 30.057 30.300 0.032 0.000 0.832 107 R HN 0.383 nan 8.270 nan 0.000 0.430 108 E N 0.440 120.646 120.200 0.009 0.000 2.438 108 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 108 E C 0.413 176.993 176.600 -0.033 0.000 1.110 108 E CA 0.572 56.965 56.400 -0.013 0.000 0.893 108 E CB 0.345 30.045 29.700 -0.000 0.000 0.990 108 E HN 0.318 nan 8.360 nan 0.000 0.490 109 K N -0.290 120.083 120.400 -0.045 0.000 2.370 109 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 109 K C 1.008 177.376 176.600 -0.387 0.000 1.070 109 K CA 0.671 56.896 56.287 -0.103 0.000 0.998 109 K CB 1.060 33.613 32.500 0.089 0.000 0.911 109 K HN 0.333 nan 8.250 nan 0.000 0.533 110 G N 1.558 110.151 108.800 -0.344 0.000 2.148 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 110 G C -0.148 174.434 174.900 -0.530 0.000 0.993 110 G CA -0.478 44.361 45.100 -0.435 0.000 0.661 110 G HN 0.151 nan 8.290 nan 0.000 0.518 111 F N 1.556 121.500 119.950 -0.010 0.000 2.753 111 F HA 0.486 5.013 4.527 -0.000 0.000 0.314 111 F C 2.026 177.815 175.800 -0.018 0.000 1.215 111 F CA -0.884 57.107 58.000 -0.016 0.000 1.243 111 F CB 0.248 39.237 39.000 -0.019 0.000 1.400 111 F HN -0.001 nan 8.300 nan 0.000 0.548 112 M N -0.350 119.287 119.600 0.061 0.000 2.108 112 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 112 M C 2.160 178.486 176.300 0.044 0.000 1.066 112 M CA 1.617 56.940 55.300 0.037 0.000 1.107 112 M CB -0.702 31.899 32.600 0.002 0.000 1.356 112 M HN 0.323 nan 8.290 nan 0.000 0.406 113 K N 0.189 120.621 120.400 0.052 0.000 2.032 113 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 113 K C 1.953 178.566 176.600 0.021 0.000 1.048 113 K CA 1.324 57.630 56.287 0.032 0.000 0.927 113 K CB -0.413 32.109 32.500 0.036 0.000 0.712 113 K HN 0.172 nan 8.250 nan 0.000 0.441 114 I N 0.744 121.341 120.570 0.046 0.000 2.163 114 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 114 I C 2.258 178.370 176.117 -0.009 0.000 1.085 114 I CA 1.227 62.529 61.300 0.004 0.000 1.347 114 I CB -0.482 37.525 38.000 0.011 0.000 1.044 114 I HN -0.093 nan 8.210 nan 0.000 0.408 115 V N 0.430 120.357 119.914 0.022 0.000 2.307 115 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 115 V C 2.581 178.674 176.094 -0.002 0.000 1.045 115 V CA 1.971 64.279 62.300 0.013 0.000 1.024 115 V CB -1.298 30.544 31.823 0.033 0.000 0.651 115 V HN 0.628 nan 8.190 nan 0.000 0.449 116 S N 0.346 116.046 115.700 -0.000 0.000 2.402 116 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 116 S C 1.934 176.520 174.600 -0.023 0.000 1.030 116 S CA 1.757 59.952 58.200 -0.008 0.000 1.003 116 S CB -0.672 62.524 63.200 -0.006 0.000 0.813 116 S HN 0.525 nan 8.310 nan 0.000 0.477 117 L N 1.204 122.405 121.223 -0.037 0.000 2.209 117 L HA 0.256 4.596 4.340 -0.000 0.000 0.207 117 L C 1.683 178.502 176.870 -0.085 0.000 1.094 117 L CA 0.288 55.087 54.840 -0.069 0.000 0.790 117 L CB -0.744 41.261 42.059 -0.091 0.000 0.932 117 L HN 0.379 nan 8.230 nan 0.000 0.447 118 A N 1.116 123.896 122.820 -0.066 0.000 2.540 118 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 118 A C -1.273 176.288 177.584 -0.038 0.000 1.061 118 A CA -0.717 51.283 52.037 -0.062 0.000 0.758 118 A CB -0.295 18.684 19.000 -0.036 0.000 0.991 118 A HN 0.093 nan 8.150 nan 0.000 0.502 119 P HA -0.014 nan 4.420 nan 0.000 0.225 119 P C 0.166 177.475 177.300 0.016 0.000 1.156 119 P CA 1.062 64.161 63.100 -0.002 0.000 0.787 119 P CB 0.373 32.083 31.700 0.016 0.000 0.802 120 E N -0.920 119.293 120.200 0.021 0.000 2.381 120 E HA 0.381 4.731 4.350 -0.000 0.000 0.286 120 E C -1.939 174.691 176.600 0.049 0.000 0.960 120 E CA -0.669 55.754 56.400 0.038 0.000 0.793 120 E CB 2.301 32.034 29.700 0.054 0.000 1.225 120 E HN -0.360 nan 8.360 nan 0.000 0.420 121 V N 5.374 125.319 119.914 0.053 0.000 2.407 121 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 121 V C 0.039 176.183 176.094 0.084 0.000 1.018 121 V CA -0.575 61.765 62.300 0.067 0.000 0.842 121 V CB 0.971 32.822 31.823 0.048 0.000 0.996 121 V HN 0.598 nan 8.190 nan 0.000 0.426 122 L N 0.000 121.302 121.223 0.131 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.908 54.840 0.113 0.000 0.813 122 L CB 0.000 42.142 42.059 0.138 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502