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 3kno_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 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 I N 1.905 122.544 120.570 0.115 0.000 2.493 2 I HA 0.673 4.843 4.170 0.000 0.000 0.298 2 I C -0.189 176.005 176.117 0.128 0.000 0.998 2 I CA 0.069 61.432 61.300 0.105 0.000 1.137 2 I CB 1.776 39.815 38.000 0.065 0.000 1.310 2 I HN 0.818 nan 8.210 nan 0.000 0.445 3 Q N 6.731 126.593 119.800 0.103 0.000 2.590 3 Q HA 0.556 4.896 4.340 0.000 0.000 0.295 3 Q C -3.092 172.936 176.000 0.046 0.000 0.973 3 Q CA -1.810 54.031 55.803 0.064 0.000 0.768 3 Q CB 2.572 31.348 28.738 0.062 0.000 1.479 3 Q HN 0.267 nan 8.270 nan 0.000 0.419 4 P HA -0.140 nan 4.420 nan 0.000 0.260 4 P C -0.356 176.968 177.300 0.041 0.000 1.172 4 P CA 1.102 64.217 63.100 0.026 0.000 0.760 4 P CB 0.720 32.424 31.700 0.007 0.000 0.773 5 Q N -0.384 119.453 119.800 0.062 0.000 2.435 5 Q HA -0.092 4.248 4.340 0.000 0.000 0.170 5 Q C -0.497 175.571 176.000 0.114 0.000 0.583 5 Q CA 0.966 56.817 55.803 0.080 0.000 1.334 5 Q CB -2.040 26.724 28.738 0.043 0.000 1.013 5 Q HN 0.526 nan 8.270 nan 0.000 1.056 6 T N 1.222 115.844 114.554 0.113 0.000 2.851 6 T HA 0.283 4.633 4.350 0.000 0.000 0.298 6 T C -0.545 174.290 174.700 0.226 0.000 0.977 6 T CA 0.028 62.208 62.100 0.133 0.000 1.126 6 T CB 0.268 69.194 68.868 0.096 0.000 0.916 6 T HN 0.099 nan 8.240 nan 0.000 0.529 7 Y N 3.683 123.986 120.300 0.006 0.000 2.383 7 Y HA 0.338 4.888 4.550 0.000 0.000 0.344 7 Y C -0.111 175.786 175.900 -0.005 0.000 0.986 7 Y CA -1.249 56.851 58.100 -0.001 0.000 1.175 7 Y CB 0.369 38.829 38.460 -0.000 0.000 1.152 7 Y HN 0.323 nan 8.280 nan 0.000 0.511 8 L N 3.834 125.062 121.223 0.009 0.000 2.325 8 L HA 0.359 4.699 4.340 0.000 0.000 0.278 8 L C 0.210 177.040 176.870 -0.066 0.000 1.023 8 L CA -1.020 53.809 54.840 -0.019 0.000 0.811 8 L CB 1.613 43.651 42.059 -0.034 0.000 1.249 8 L HN 0.543 nan 8.230 nan 0.000 0.431 9 E N 0.688 120.859 120.200 -0.047 0.000 2.349 9 E HA 0.342 4.692 4.350 0.000 0.000 0.262 9 E C -0.646 175.899 176.600 -0.091 0.000 1.088 9 E CA -0.222 56.138 56.400 -0.066 0.000 0.899 9 E CB 1.461 31.134 29.700 -0.044 0.000 1.044 9 E HN 0.337 nan 8.360 nan 0.000 0.420 10 V N -0.196 119.649 119.914 -0.115 0.000 2.472 10 V HA 0.794 4.914 4.120 0.000 0.000 0.290 10 V C -0.116 175.882 176.094 -0.161 0.000 1.037 10 V CA -0.551 61.672 62.300 -0.129 0.000 0.908 10 V CB 1.458 33.197 31.823 -0.140 0.000 0.985 10 V HN 0.639 nan 8.190 nan 0.000 0.454 11 A N 3.684 126.418 122.820 -0.144 0.000 3.215 11 A HA 0.732 5.052 4.320 0.000 0.000 0.320 11 A C -0.016 177.472 177.584 -0.159 0.000 1.084 11 A CA 0.158 52.106 52.037 -0.148 0.000 0.969 11 A CB -0.838 18.115 19.000 -0.077 0.000 1.064 11 A HN 1.163 nan 8.150 nan 0.000 0.513 12 D N -0.789 119.422 120.400 -0.314 0.000 4.025 12 D HA 0.160 4.800 4.640 0.000 0.000 0.167 12 D C 0.149 176.168 176.300 -0.469 0.000 1.615 12 D CA 0.514 54.365 54.000 -0.248 0.000 1.307 12 D CB 0.076 40.814 40.800 -0.104 0.000 1.894 12 D HN 0.143 nan 8.370 nan 0.000 0.459 13 N N -1.978 116.581 118.700 -0.235 0.000 2.093 13 N HA 0.039 4.779 4.740 0.000 0.000 0.226 13 N C -0.318 175.130 175.510 -0.102 0.000 1.388 13 N CA -0.008 52.934 53.050 -0.181 0.000 0.752 13 N CB -0.388 38.087 38.487 -0.020 0.000 1.240 13 N HN 0.213 nan 8.380 nan 0.000 0.529 14 T N 0.439 114.930 114.554 -0.106 0.000 3.440 14 T HA 0.219 4.569 4.350 0.000 0.000 0.260 14 T C 1.555 176.212 174.700 -0.071 0.000 1.188 14 T CA 1.233 63.289 62.100 -0.073 0.000 1.020 14 T CB -0.777 68.049 68.868 -0.070 0.000 0.963 14 T HN 0.693 nan 8.240 nan 0.000 0.556 15 G N 1.204 109.956 108.800 -0.080 0.000 2.609 15 G HA2 -0.288 3.672 3.960 0.000 0.000 0.235 15 G HA3 -0.288 3.672 3.960 0.000 0.000 0.235 15 G C 0.565 175.419 174.900 -0.076 0.000 1.177 15 G CA 0.099 45.159 45.100 -0.066 0.000 0.707 15 G HN 0.978 nan 8.290 nan 0.000 0.513 16 A N -0.539 122.231 122.820 -0.084 0.000 2.409 16 A HA 0.731 5.051 4.320 0.000 0.000 0.246 16 A C 1.264 178.782 177.584 -0.109 0.000 1.099 16 A CA 1.825 53.807 52.037 -0.091 0.000 0.789 16 A CB 0.452 19.396 19.000 -0.093 0.000 1.053 16 A HN 0.649 nan 8.150 nan 0.000 0.503 17 R N -1.218 119.216 120.500 -0.111 0.000 2.561 17 R HA 0.246 4.586 4.340 0.000 0.000 0.213 17 R C -0.535 175.691 176.300 -0.124 0.000 0.885 17 R CA 0.950 56.984 56.100 -0.111 0.000 1.002 17 R CB 0.463 30.715 30.300 -0.081 0.000 1.432 17 R HN 0.750 nan 8.270 nan 0.000 0.651 18 K N 0.502 120.804 120.400 -0.164 0.000 2.523 18 K HA 0.487 4.807 4.320 0.000 0.000 0.257 18 K C -1.092 175.299 176.600 -0.349 0.000 0.932 18 K CA -0.729 55.408 56.287 -0.251 0.000 0.812 18 K CB 2.895 35.228 32.500 -0.279 0.000 1.326 18 K HN 0.041 nan 8.250 nan 0.000 0.433 19 I N -1.466 118.876 120.570 -0.379 0.000 2.969 19 I HA 0.574 4.744 4.170 0.000 0.000 0.307 19 I C -1.131 174.792 176.117 -0.323 0.000 1.149 19 I CA -1.236 59.870 61.300 -0.324 0.000 1.008 19 I CB 2.399 40.300 38.000 -0.166 0.000 1.232 19 I HN 0.611 nan 8.210 nan 0.000 0.435 20 M N 4.649 124.137 119.600 -0.187 0.000 2.294 20 M HA 0.440 4.920 4.480 0.000 0.000 0.335 20 M C -0.610 175.702 176.300 0.021 0.000 1.079 20 M CA -0.432 54.869 55.300 0.001 0.000 0.982 20 M CB 1.512 34.184 32.600 0.120 0.000 1.651 20 M HN 0.975 nan 8.290 nan 0.000 0.437 21 C N 5.795 125.126 119.300 0.051 0.000 2.657 21 C HA 0.173 4.633 4.460 0.000 0.000 0.420 21 C C 1.312 176.321 174.990 0.031 0.000 1.323 21 C CA -0.306 58.733 59.018 0.034 0.000 1.894 21 C CB -0.336 27.430 27.740 0.044 0.000 2.681 21 C HN 0.941 nan 8.230 nan 0.000 0.613 22 I N 2.646 123.227 120.570 0.018 0.000 4.124 22 I HA 0.326 4.496 4.170 0.000 0.000 0.311 22 I C 0.695 176.817 176.117 0.008 0.000 1.259 22 I CA 0.632 61.940 61.300 0.014 0.000 1.315 22 I CB -0.713 37.291 38.000 0.008 0.000 1.223 22 I HN 0.660 nan 8.210 nan 0.000 0.441 23 R N 0.571 121.075 120.500 0.007 0.000 2.753 23 R HA 0.442 4.782 4.340 0.000 0.000 0.272 23 R C -1.838 174.465 176.300 0.005 0.000 1.034 23 R CA -0.476 55.625 56.100 0.002 0.000 0.869 23 R CB 1.305 31.605 30.300 -0.000 0.000 1.264 23 R HN -0.163 nan 8.270 nan 0.000 0.481 24 V N 1.710 121.625 119.914 0.000 0.000 2.357 24 V HA 0.556 4.676 4.120 0.000 0.000 0.284 24 V C 0.062 176.160 176.094 0.007 0.000 1.018 24 V CA -0.809 61.495 62.300 0.006 0.000 0.841 24 V CB 1.438 33.263 31.823 0.003 0.000 0.991 24 V HN 0.632 nan 8.190 nan 0.000 0.437 25 L N 5.031 126.264 121.223 0.018 0.000 2.451 25 L HA 0.424 4.764 4.340 0.000 0.000 0.272 25 L C 0.442 177.326 176.870 0.023 0.000 1.258 25 L CA 0.726 55.579 54.840 0.022 0.000 1.132 25 L CB -0.638 41.441 42.059 0.034 0.000 1.361 25 L HN 0.771 nan 8.230 nan 0.000 0.438 26 K N 0.487 120.895 120.400 0.013 0.000 2.575 26 K HA 0.490 4.810 4.320 0.000 0.000 0.279 26 K C 0.565 177.168 176.600 0.005 0.000 0.969 26 K CA -0.263 56.031 56.287 0.012 0.000 0.868 26 K CB 1.999 34.506 32.500 0.011 0.000 1.457 26 K HN 0.338 nan 8.250 nan 0.000 0.426 27 G N 1.083 109.886 108.800 0.006 0.000 2.606 27 G HA2 -0.391 3.569 3.960 0.000 0.000 0.497 27 G HA3 -0.391 3.569 3.960 0.000 0.000 0.497 27 G C 0.554 175.452 174.900 -0.002 0.000 1.309 27 G CA 1.449 46.551 45.100 0.002 0.000 0.936 27 G HN 0.833 nan 8.290 nan 0.000 0.550 28 S N -0.909 114.787 115.700 -0.007 0.000 2.733 28 S HA 0.323 4.793 4.470 0.000 0.000 0.247 28 S C 0.340 174.929 174.600 -0.018 0.000 1.043 28 S CA 0.684 58.879 58.200 -0.010 0.000 1.066 28 S CB 0.321 63.517 63.200 -0.008 0.000 1.045 28 S HN 1.646 nan 8.310 nan 0.000 0.586 29 N N 1.006 119.691 118.700 -0.025 0.000 2.820 29 N HA 0.325 5.065 4.740 0.000 0.000 0.209 29 N C -0.757 174.717 175.510 -0.060 0.000 1.406 29 N CA -0.200 52.825 53.050 -0.041 0.000 0.916 29 N CB 0.031 38.495 38.487 -0.039 0.000 1.532 29 N HN 0.290 nan 8.380 nan 0.000 0.559 30 A N 1.194 123.980 122.820 -0.055 0.000 2.666 30 A HA 0.225 4.545 4.320 0.000 0.000 0.301 30 A C 1.366 178.865 177.584 -0.142 0.000 1.470 30 A CA -0.354 51.645 52.037 -0.064 0.000 1.159 30 A CB 0.193 19.178 19.000 -0.026 0.000 1.116 30 A HN 0.287 nan 8.150 nan 0.000 0.548 31 K N 1.108 121.360 120.400 -0.247 0.000 2.066 31 K HA -0.207 4.113 4.320 0.000 0.000 0.221 31 K C -0.161 175.962 176.600 -0.795 0.000 1.056 31 K CA 1.958 57.879 56.287 -0.610 0.000 0.950 31 K CB -0.598 31.401 32.500 -0.836 0.000 0.726 31 K HN 0.771 nan 8.250 nan 0.000 0.456 32 Y N -1.860 118.444 120.300 0.005 0.000 2.576 32 Y HA 0.600 5.150 4.550 0.000 0.000 0.346 32 Y C -0.281 175.621 175.900 0.003 0.000 1.018 32 Y CA -1.369 56.735 58.100 0.006 0.000 1.050 32 Y CB 1.853 40.317 38.460 0.006 0.000 1.280 32 Y HN -0.017 nan 8.280 nan 0.000 0.474 33 A N 0.846 123.760 122.820 0.156 0.000 2.371 33 A HA 0.773 5.093 4.320 0.000 0.000 0.311 33 A C -0.622 177.003 177.584 0.069 0.000 1.068 33 A CA -0.598 51.488 52.037 0.081 0.000 0.744 33 A CB 1.766 20.793 19.000 0.045 0.000 1.239 33 A HN 0.698 nan 8.150 nan 0.000 0.435 34 T N 0.372 114.949 114.554 0.037 0.000 2.858 34 T HA 0.543 4.893 4.350 0.000 0.000 0.285 34 T C -0.143 174.546 174.700 -0.018 0.000 1.052 34 T CA -0.287 61.824 62.100 0.020 0.000 1.009 34 T CB 0.917 69.799 68.868 0.024 0.000 1.241 34 T HN 1.081 nan 8.240 nan 0.000 0.542 35 V N 1.887 121.790 119.914 -0.018 0.000 2.960 35 V HA 0.182 4.302 4.120 0.000 0.000 0.282 35 V C 1.992 178.012 176.094 -0.123 0.000 1.420 35 V CA 1.462 63.729 62.300 -0.056 0.000 1.448 35 V CB -0.585 31.236 31.823 -0.003 0.000 0.886 35 V HN 1.465 nan 8.190 nan 0.000 0.522 36 G N 2.392 111.055 108.800 -0.229 0.000 2.168 36 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 36 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 36 G C -0.093 174.559 174.900 -0.414 0.000 0.977 36 G CA 0.319 45.161 45.100 -0.429 0.000 0.659 36 G HN 0.791 nan 8.290 nan 0.000 0.533 37 D N -0.360 119.912 120.400 -0.214 0.000 2.228 37 D HA 0.559 5.199 4.640 0.000 0.000 0.247 37 D C 0.402 176.685 176.300 -0.029 0.000 0.995 37 D CA -0.301 53.639 54.000 -0.100 0.000 0.903 37 D CB 2.128 42.906 40.800 -0.037 0.000 1.205 37 D HN 0.096 nan 8.370 nan 0.000 0.459 38 V N 2.550 122.495 119.914 0.052 0.000 2.439 38 V HA 0.466 4.586 4.120 0.000 0.000 0.282 38 V C 0.667 176.793 176.094 0.054 0.000 1.039 38 V CA -0.546 61.814 62.300 0.100 0.000 0.913 38 V CB 0.947 32.860 31.823 0.149 0.000 0.983 38 V HN 0.416 nan 8.190 nan 0.000 0.460 39 I N 1.921 122.518 120.570 0.045 0.000 3.516 39 I HA 0.883 5.053 4.170 0.000 0.000 0.297 39 I C -1.115 175.014 176.117 0.020 0.000 1.139 39 I CA -1.160 60.156 61.300 0.027 0.000 1.020 39 I CB 2.465 40.477 38.000 0.020 0.000 1.341 39 I HN 0.267 nan 8.210 nan 0.000 0.490 40 V N 1.583 121.504 119.914 0.012 0.000 2.577 40 V HA 0.833 4.953 4.120 0.000 0.000 0.303 40 V C 0.127 176.220 176.094 -0.001 0.000 1.042 40 V CA -0.064 62.239 62.300 0.005 0.000 0.872 40 V CB 1.082 32.908 31.823 0.005 0.000 0.998 40 V HN 1.059 nan 8.190 nan 0.000 0.423 41 A N 3.562 126.375 122.820 -0.011 0.000 2.548 41 A HA 1.036 5.356 4.320 0.000 0.000 0.262 41 A C -0.208 177.360 177.584 -0.027 0.000 1.271 41 A CA -0.119 51.905 52.037 -0.022 0.000 0.839 41 A CB 2.089 21.064 19.000 -0.042 0.000 1.381 41 A HN 1.474 nan 8.150 nan 0.000 0.468 42 S N -0.647 115.027 115.700 -0.044 0.000 2.417 42 S HA 0.394 4.864 4.470 0.000 0.000 0.189 42 S C -0.727 173.833 174.600 -0.068 0.000 1.005 42 S CA -0.347 57.829 58.200 -0.041 0.000 1.116 42 S CB -0.154 63.034 63.200 -0.020 0.000 1.343 42 S HN 1.473 nan 8.310 nan 0.000 0.406 43 V N 3.994 123.862 119.914 -0.077 0.000 3.014 43 V HA -0.127 3.993 4.120 0.000 0.000 0.287 43 V C 1.364 177.399 176.094 -0.098 0.000 1.114 43 V CA 0.630 62.871 62.300 -0.098 0.000 1.259 43 V CB -0.741 31.038 31.823 -0.073 0.000 0.794 43 V HN 0.784 nan 8.190 nan 0.000 0.438 44 K N 3.288 123.592 120.400 -0.159 0.000 2.400 44 K HA 0.085 4.405 4.320 0.000 0.000 0.194 44 K C 0.693 177.248 176.600 -0.076 0.000 1.033 44 K CA 0.724 56.941 56.287 -0.117 0.000 1.021 44 K CB 0.234 32.605 32.500 -0.215 0.000 0.808 44 K HN 1.063 nan 8.250 nan 0.000 0.505 45 E N -1.375 118.766 120.200 -0.098 0.000 2.422 45 E HA 0.559 4.909 4.350 0.000 0.000 0.289 45 E C -1.637 174.922 176.600 -0.068 0.000 0.985 45 E CA -0.732 55.632 56.400 -0.060 0.000 0.812 45 E CB 1.320 30.996 29.700 -0.039 0.000 1.226 45 E HN -0.076 nan 8.360 nan 0.000 0.419 46 A N 2.640 125.431 122.820 -0.048 0.000 2.437 46 A HA 0.811 5.131 4.320 0.000 0.000 0.288 46 A C -1.164 176.398 177.584 -0.037 0.000 1.201 46 A CA -0.821 51.186 52.037 -0.049 0.000 0.795 46 A CB 1.029 20.003 19.000 -0.044 0.000 1.359 46 A HN 0.581 nan 8.150 nan 0.000 0.435 47 I N 0.163 120.711 120.570 -0.038 0.000 2.566 47 I HA 0.468 4.638 4.170 0.000 0.000 0.303 47 I C -1.432 174.674 176.117 -0.019 0.000 0.983 47 I CA -1.806 59.478 61.300 -0.027 0.000 1.235 47 I CB 1.020 39.001 38.000 -0.032 0.000 1.386 47 I HN 0.496 nan 8.210 nan 0.000 0.494 48 P HA -0.222 nan 4.420 nan 0.000 0.218 48 P C -0.332 176.963 177.300 -0.008 0.000 1.132 48 P CA 1.790 64.886 63.100 -0.007 0.000 0.968 48 P CB 0.080 31.778 31.700 -0.002 0.000 0.783 49 R N -0.373 120.122 120.500 -0.008 0.000 2.860 49 R HA 0.454 4.794 4.340 0.000 0.000 0.282 49 R C 0.290 176.583 176.300 -0.012 0.000 1.408 49 R CA -0.413 55.682 56.100 -0.008 0.000 1.636 49 R CB 0.018 30.316 30.300 -0.004 0.000 1.187 49 R HN 0.117 nan 8.270 nan 0.000 0.611 50 G N -0.243 108.547 108.800 -0.017 0.000 2.395 50 G HA2 0.376 4.337 3.960 0.000 0.000 0.283 50 G HA3 0.376 4.337 3.960 0.000 0.000 0.283 50 G C 0.914 175.801 174.900 -0.022 0.000 1.178 50 G CA -0.164 44.922 45.100 -0.024 0.000 0.837 50 G HN 0.392 nan 8.290 nan 0.000 0.518 51 A N 1.455 124.261 122.820 -0.023 0.000 2.024 51 A HA 0.188 4.508 4.320 0.000 0.000 0.220 51 A C 1.098 178.668 177.584 -0.023 0.000 1.164 51 A CA 1.558 53.583 52.037 -0.020 0.000 0.643 51 A CB -0.123 18.864 19.000 -0.021 0.000 0.806 51 A HN 1.244 nan 8.150 nan 0.000 0.451 52 V N 0.439 120.335 119.914 -0.029 0.000 2.623 52 V HA 0.557 4.677 4.120 0.000 0.000 0.304 52 V C -1.518 174.556 176.094 -0.033 0.000 1.054 52 V CA -1.006 61.276 62.300 -0.030 0.000 0.882 52 V CB 1.823 33.626 31.823 -0.034 0.000 1.002 52 V HN 0.485 nan 8.190 nan 0.000 0.424 53 K N 3.977 124.360 120.400 -0.028 0.000 2.211 53 K HA 0.614 4.934 4.320 0.000 0.000 0.237 53 K C -0.141 176.441 176.600 -0.030 0.000 1.002 53 K CA -0.757 55.513 56.287 -0.028 0.000 0.885 53 K CB 0.682 33.170 32.500 -0.020 0.000 1.136 53 K HN 0.697 nan 8.250 nan 0.000 0.448 54 E N 0.308 120.491 120.200 -0.029 0.000 2.641 54 E HA -0.011 4.339 4.350 0.000 0.000 0.272 54 E C 0.668 177.254 176.600 -0.023 0.000 0.990 54 E CA 1.390 57.772 56.400 -0.029 0.000 0.971 54 E CB -0.066 29.621 29.700 -0.021 0.000 0.967 54 E HN 0.802 nan 8.360 nan 0.000 0.464 55 G N 2.405 111.191 108.800 -0.023 0.000 2.148 55 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 55 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 55 G C -0.355 174.535 174.900 -0.017 0.000 0.981 55 G CA 0.240 45.331 45.100 -0.015 0.000 0.670 55 G HN 0.540 nan 8.290 nan 0.000 0.528 56 D N 0.120 120.506 120.400 -0.023 0.000 2.225 56 D HA 0.506 5.146 4.640 0.000 0.000 0.248 56 D C 0.617 176.903 176.300 -0.023 0.000 1.096 56 D CA -0.205 53.782 54.000 -0.022 0.000 0.863 56 D CB 1.846 42.631 40.800 -0.026 0.000 1.156 56 D HN 0.124 nan 8.370 nan 0.000 0.450 57 V N 2.707 122.610 119.914 -0.017 0.000 2.498 57 V HA 0.493 4.613 4.120 0.000 0.000 0.279 57 V C 0.614 176.698 176.094 -0.017 0.000 1.048 57 V CA -0.449 61.842 62.300 -0.015 0.000 0.967 57 V CB 1.252 33.069 31.823 -0.010 0.000 0.988 57 V HN 0.407 nan 8.190 nan 0.000 0.473 58 V N 3.300 123.203 119.914 -0.017 0.000 3.202 58 V HA 0.702 4.822 4.120 0.000 0.000 0.306 58 V C -1.205 174.883 176.094 -0.009 0.000 1.283 58 V CA -1.105 61.185 62.300 -0.016 0.000 1.065 58 V CB 2.747 34.556 31.823 -0.023 0.000 1.079 58 V HN 0.798 nan 8.190 nan 0.000 0.448 59 K N 2.071 122.468 120.400 -0.005 0.000 2.425 59 K HA 0.846 5.166 4.320 0.000 0.000 0.259 59 K C -0.214 176.397 176.600 0.017 0.000 0.978 59 K CA 0.056 56.348 56.287 0.009 0.000 0.883 59 K CB 1.664 34.170 32.500 0.011 0.000 1.110 59 K HN 1.108 nan 8.250 nan 0.000 0.436 60 A N 2.198 125.034 122.820 0.026 0.000 2.637 60 A HA 0.801 5.121 4.320 0.000 0.000 0.258 60 A C -1.120 176.516 177.584 0.087 0.000 1.250 60 A CA -0.679 51.381 52.037 0.039 0.000 0.931 60 A CB 1.465 20.469 19.000 0.007 0.000 1.488 60 A HN 0.424 nan 8.150 nan 0.000 0.464 61 V N -0.226 119.745 119.914 0.096 0.000 2.808 61 V HA 0.540 4.660 4.120 0.000 0.000 0.308 61 V C -1.135 174.963 176.094 0.007 0.000 1.099 61 V CA -0.620 61.745 62.300 0.109 0.000 0.920 61 V CB 1.944 33.958 31.823 0.319 0.000 1.014 61 V HN 0.802 nan 8.190 nan 0.000 0.425 62 V N 7.243 127.128 119.914 -0.048 0.000 2.470 62 V HA 0.205 4.325 4.120 0.000 0.000 0.276 62 V C 1.131 177.158 176.094 -0.111 0.000 1.040 62 V CA 0.695 62.953 62.300 -0.071 0.000 1.008 62 V CB 0.905 32.694 31.823 -0.056 0.000 0.990 62 V HN 1.026 nan 8.190 nan 0.000 0.477 63 V N 1.971 121.806 119.914 -0.132 0.000 3.570 63 V HA 0.456 4.576 4.120 0.000 0.000 0.257 63 V C 0.754 176.635 176.094 -0.355 0.000 1.272 63 V CA 0.222 62.413 62.300 -0.182 0.000 1.079 63 V CB -0.122 31.611 31.823 -0.150 0.000 0.829 63 V HN 0.778 nan 8.190 nan 0.000 0.454 64 R N -0.524 119.748 120.500 -0.380 0.000 2.817 64 R HA 0.778 5.118 4.340 0.000 0.000 0.268 64 R C -1.083 175.117 176.300 -0.166 0.000 1.027 64 R CA 0.143 55.856 56.100 -0.645 0.000 0.928 64 R CB 2.009 31.754 30.300 -0.925 0.000 1.228 64 R HN 0.280 nan 8.270 nan 0.000 0.469 65 T N -0.615 113.983 114.554 0.074 0.000 2.827 65 T HA 0.159 4.509 4.350 0.000 0.000 0.328 65 T C -0.647 174.172 174.700 0.198 0.000 1.598 65 T CA -0.577 61.597 62.100 0.124 0.000 1.043 65 T CB 1.740 70.666 68.868 0.097 0.000 1.447 65 T HN 0.579 nan 8.240 nan 0.000 0.491 66 K N 1.369 121.837 120.400 0.113 0.000 2.361 66 K HA 0.297 4.617 4.320 0.000 0.000 0.196 66 K C 0.621 177.256 176.600 0.057 0.000 1.039 66 K CA 0.573 56.915 56.287 0.092 0.000 1.001 66 K CB 0.105 32.641 32.500 0.061 0.000 0.795 66 K HN 0.288 nan 8.250 nan 0.000 0.495 67 K N 3.130 123.560 120.400 0.049 0.000 2.150 67 K HA 0.008 4.328 4.320 0.000 0.000 0.261 67 K C -0.958 175.652 176.600 0.016 0.000 1.127 67 K CA -0.369 55.927 56.287 0.014 0.000 0.989 67 K CB -0.170 32.323 32.500 -0.012 0.000 1.475 67 K HN 0.185 nan 8.250 nan 0.000 0.391 68 E N 3.503 123.703 120.200 -0.001 0.000 3.231 68 E HA -0.205 4.145 4.350 0.000 0.000 0.271 68 E C -0.649 175.940 176.600 -0.018 0.000 0.877 68 E CA 0.570 56.956 56.400 -0.024 0.000 0.973 68 E CB 0.094 29.768 29.700 -0.044 0.000 0.922 68 E HN 0.317 nan 8.360 nan 0.000 0.532 69 I N 3.594 124.157 120.570 -0.013 0.000 2.312 69 I HA 0.128 4.298 4.170 0.000 0.000 0.290 69 I C 0.707 176.810 176.117 -0.022 0.000 1.008 69 I CA -0.353 60.945 61.300 -0.004 0.000 1.226 69 I CB 1.147 39.164 38.000 0.028 0.000 1.371 69 I HN 0.476 nan 8.210 nan 0.000 0.468 70 K N 7.223 127.610 120.400 -0.021 0.000 2.258 70 K HA 0.430 4.750 4.320 0.000 0.000 0.284 70 K C -0.282 176.308 176.600 -0.016 0.000 1.051 70 K CA -0.486 55.787 56.287 -0.024 0.000 0.923 70 K CB 0.649 33.135 32.500 -0.023 0.000 1.046 70 K HN 0.480 nan 8.250 nan 0.000 0.474 71 R N 4.389 124.878 120.500 -0.018 0.000 2.457 71 R HA 0.149 4.489 4.340 0.000 0.000 0.284 71 R C -1.595 174.699 176.300 -0.010 0.000 1.024 71 R CA -1.956 54.137 56.100 -0.011 0.000 1.025 71 R CB 0.822 31.115 30.300 -0.011 0.000 1.063 71 R HN 0.590 nan 8.270 nan 0.000 0.493 72 P HA -0.204 nan 4.420 nan 0.000 0.220 72 P C 0.420 177.716 177.300 -0.006 0.000 1.144 72 P CA 1.383 64.480 63.100 -0.005 0.000 0.800 72 P CB 0.002 31.701 31.700 -0.002 0.000 0.772 73 D N -0.809 119.587 120.400 -0.007 0.000 2.403 73 D HA 0.001 4.641 4.640 0.000 0.000 0.227 73 D C 1.536 177.830 176.300 -0.010 0.000 0.995 73 D CA 1.124 55.120 54.000 -0.007 0.000 0.928 73 D CB -0.765 40.030 40.800 -0.008 0.000 0.887 73 D HN 0.252 nan 8.370 nan 0.000 0.529 74 G N -0.653 108.141 108.800 -0.011 0.000 2.268 74 G HA2 -0.320 3.640 3.960 0.000 0.000 0.240 74 G HA3 -0.320 3.640 3.960 0.000 0.000 0.240 74 G C 0.579 175.469 174.900 -0.017 0.000 1.010 74 G CA 0.519 45.612 45.100 -0.013 0.000 0.618 74 G HN 0.905 nan 8.290 nan 0.000 0.516 75 S N -0.134 115.554 115.700 -0.020 0.000 2.719 75 S HA 0.970 5.440 4.470 0.000 0.000 0.285 75 S C 0.089 174.669 174.600 -0.033 0.000 1.137 75 S CA 0.638 58.821 58.200 -0.027 0.000 1.012 75 S CB 2.308 65.490 63.200 -0.029 0.000 1.134 75 S HN 2.175 nan 8.310 nan 0.000 0.544 76 A N -0.601 122.191 122.820 -0.046 0.000 2.610 76 A HA 0.780 5.100 4.320 0.000 0.000 0.291 76 A C -1.770 175.760 177.584 -0.090 0.000 1.086 76 A CA -0.586 51.417 52.037 -0.057 0.000 0.677 76 A CB 1.116 20.087 19.000 -0.048 0.000 1.278 76 A HN 0.945 nan 8.150 nan 0.000 0.414 77 I N 0.336 120.834 120.570 -0.119 0.000 2.534 77 I HA 0.645 4.815 4.170 0.000 0.000 0.288 77 I C -0.334 175.623 176.117 -0.266 0.000 1.077 77 I CA -0.319 60.847 61.300 -0.223 0.000 1.051 77 I CB 1.783 39.607 38.000 -0.293 0.000 1.234 77 I HN 0.740 nan 8.210 nan 0.000 0.425 78 R N 6.794 127.121 120.500 -0.289 0.000 2.480 78 R HA 0.598 4.938 4.340 0.000 0.000 0.306 78 R C -1.774 174.363 176.300 -0.272 0.000 0.958 78 R CA -0.391 55.591 56.100 -0.196 0.000 0.861 78 R CB 0.899 31.150 30.300 -0.082 0.000 1.171 78 R HN 0.396 nan 8.270 nan 0.000 0.445 79 F N 2.059 122.008 119.950 -0.001 0.000 2.377 79 F HA 0.173 4.700 4.527 0.000 0.000 0.328 79 F C 1.465 177.268 175.800 0.006 0.000 1.094 79 F CA -0.416 57.586 58.000 0.004 0.000 1.093 79 F CB 1.258 40.262 39.000 0.006 0.000 1.214 79 F HN 0.676 nan 8.300 nan 0.000 0.518 80 D N -0.020 120.506 120.400 0.209 0.000 2.178 80 D HA -0.135 4.505 4.640 0.000 0.000 0.201 80 D C 0.596 176.960 176.300 0.107 0.000 0.980 80 D CA 1.555 55.626 54.000 0.118 0.000 0.842 80 D CB 0.019 40.876 40.800 0.094 0.000 0.948 80 D HN 0.645 nan 8.370 nan 0.000 0.472 81 D N -1.632 118.842 120.400 0.123 0.000 2.568 81 D HA 0.188 4.828 4.640 0.000 0.000 0.219 81 D C -0.716 175.624 176.300 0.067 0.000 1.239 81 D CA -0.684 53.362 54.000 0.076 0.000 1.096 81 D CB -0.045 40.784 40.800 0.049 0.000 1.198 81 D HN 0.000 nan 8.370 nan 0.000 0.620 82 N N -0.864 117.851 118.700 0.026 0.000 2.827 82 N HA 0.537 5.277 4.740 0.000 0.000 0.240 82 N C -1.670 173.824 175.510 -0.027 0.000 1.352 82 N CA -0.299 52.756 53.050 0.008 0.000 0.760 82 N CB 0.874 39.382 38.487 0.036 0.000 1.426 82 N HN 0.602 nan 8.380 nan 0.000 0.561 83 A N 1.479 124.248 122.820 -0.085 0.000 2.312 83 A HA 1.028 5.348 4.320 0.000 0.000 0.310 83 A C -0.648 176.876 177.584 -0.099 0.000 1.139 83 A CA -0.284 51.697 52.037 -0.093 0.000 0.886 83 A CB 1.461 20.395 19.000 -0.110 0.000 1.350 83 A HN 0.551 nan 8.150 nan 0.000 0.479 84 A N -1.657 121.112 122.820 -0.085 0.000 2.557 84 A HA 0.702 5.022 4.320 0.000 0.000 0.292 84 A C -1.714 175.838 177.584 -0.054 0.000 1.139 84 A CA -0.333 51.666 52.037 -0.064 0.000 0.665 84 A CB 0.802 19.776 19.000 -0.043 0.000 1.285 84 A HN 1.574 nan 8.150 nan 0.000 0.433 85 V N 0.731 120.632 119.914 -0.021 0.000 2.733 85 V HA 0.378 4.498 4.120 0.000 0.000 0.306 85 V C -1.009 175.089 176.094 0.007 0.000 1.084 85 V CA -0.388 61.903 62.300 -0.015 0.000 0.905 85 V CB 1.688 33.513 31.823 0.003 0.000 1.010 85 V HN 0.730 nan 8.190 nan 0.000 0.424 86 I N 5.767 126.328 120.570 -0.016 0.000 2.683 86 I HA 0.134 4.304 4.170 0.000 0.000 0.286 86 I C 0.314 176.428 176.117 -0.005 0.000 1.175 86 I CA 0.874 62.167 61.300 -0.012 0.000 1.429 86 I CB -0.182 37.799 38.000 -0.030 0.000 1.371 86 I HN 0.292 nan 8.210 nan 0.000 0.569 87 I N 5.039 125.607 120.570 -0.002 0.000 3.449 87 I HA 0.441 4.611 4.170 0.000 0.000 0.294 87 I C -0.147 175.949 176.117 -0.035 0.000 1.163 87 I CA -0.698 60.587 61.300 -0.025 0.000 1.010 87 I CB 1.926 39.914 38.000 -0.020 0.000 1.307 87 I HN 0.766 nan 8.210 nan 0.000 0.518 88 N N 0.540 119.207 118.700 -0.055 0.000 2.229 88 N HA 0.175 4.915 4.740 0.000 0.000 0.298 88 N C -0.192 175.285 175.510 -0.055 0.000 1.114 88 N CA -0.450 52.572 53.050 -0.047 0.000 0.776 88 N CB 0.932 39.392 38.487 -0.046 0.000 1.501 88 N HN 0.293 nan 8.380 nan 0.000 0.474 89 N N 0.386 119.062 118.700 -0.040 0.000 2.389 89 N HA -0.199 4.541 4.740 0.000 0.000 0.194 89 N C 0.077 175.555 175.510 -0.053 0.000 1.008 89 N CA 1.464 54.491 53.050 -0.038 0.000 0.898 89 N CB -0.109 38.362 38.487 -0.026 0.000 0.957 89 N HN 0.562 nan 8.380 nan 0.000 0.447 90 Q N -0.149 119.612 119.800 -0.065 0.000 2.225 90 Q HA 0.280 4.620 4.340 0.000 0.000 0.222 90 Q C -0.124 175.800 176.000 -0.126 0.000 0.887 90 Q CA -0.158 55.599 55.803 -0.077 0.000 0.958 90 Q CB 0.103 28.804 28.738 -0.062 0.000 1.058 90 Q HN 0.116 nan 8.270 nan 0.000 0.459 91 L N -0.257 120.869 121.223 -0.161 0.000 4.137 91 L HA -0.296 4.044 4.340 0.000 0.000 0.421 91 L C -0.539 176.135 176.870 -0.327 0.000 1.162 91 L CA 1.381 56.038 54.840 -0.306 0.000 0.978 91 L CB -2.126 39.710 42.059 -0.372 0.000 1.957 91 L HN 0.338 nan 8.230 nan 0.000 0.978 92 E N 1.023 121.111 120.200 -0.187 0.000 2.171 92 E HA 0.433 4.783 4.350 0.000 0.000 0.271 92 E C -2.138 174.407 176.600 -0.092 0.000 0.916 92 E CA -2.144 54.172 56.400 -0.140 0.000 0.774 92 E CB 1.457 31.100 29.700 -0.095 0.000 1.128 92 E HN -0.007 nan 8.360 nan 0.000 0.403 93 P HA -0.013 nan 4.420 nan 0.000 0.268 93 P C -0.072 177.211 177.300 -0.027 0.000 1.204 93 P CA 0.153 63.234 63.100 -0.033 0.000 0.768 93 P CB 0.886 32.580 31.700 -0.011 0.000 0.842 94 R N 1.964 122.450 120.500 -0.024 0.000 2.275 94 R HA 0.083 4.423 4.340 0.000 0.000 0.199 94 R C 1.575 177.865 176.300 -0.016 0.000 0.989 94 R CA 0.275 56.362 56.100 -0.022 0.000 1.016 94 R CB -0.170 30.115 30.300 -0.025 0.000 0.918 94 R HN 0.582 nan 8.270 nan 0.000 0.473 95 G N 0.092 108.884 108.800 -0.013 0.000 2.583 95 G HA2 0.058 4.018 3.960 0.000 0.000 0.275 95 G HA3 0.058 4.018 3.960 0.000 0.000 0.275 95 G C 0.648 175.554 174.900 0.011 0.000 1.342 95 G CA 0.675 45.773 45.100 -0.004 0.000 1.030 95 G HN 0.270 nan 8.290 nan 0.000 0.520 96 T N -4.622 109.950 114.554 0.030 0.000 3.416 96 T HA 0.350 4.700 4.350 0.000 0.000 0.298 96 T C 0.546 175.283 174.700 0.062 0.000 0.874 96 T CA -0.278 61.843 62.100 0.036 0.000 0.901 96 T CB 0.362 69.248 68.868 0.030 0.000 1.215 96 T HN 0.464 nan 8.240 nan 0.000 0.677 97 R N -0.155 120.401 120.500 0.094 0.000 2.810 97 R HA 0.843 5.183 4.340 0.000 0.000 0.266 97 R C -2.069 174.342 176.300 0.185 0.000 1.061 97 R CA -0.639 55.559 56.100 0.164 0.000 0.943 97 R CB 1.854 32.324 30.300 0.284 0.000 1.237 97 R HN 0.241 nan 8.270 nan 0.000 0.459 98 V N 2.126 122.221 119.914 0.302 0.000 2.818 98 V HA 0.378 4.498 4.120 0.000 0.000 0.283 98 V C -1.546 174.809 176.094 0.435 0.000 1.366 98 V CA -0.604 61.855 62.300 0.264 0.000 0.934 98 V CB 1.219 33.114 31.823 0.121 0.000 1.100 98 V HN 0.615 nan 8.190 nan 0.000 0.447 99 F N 5.291 125.234 119.950 -0.012 0.000 2.379 99 F HA 0.741 5.268 4.527 0.000 0.000 0.332 99 F C 1.174 176.965 175.800 -0.014 0.000 1.096 99 F CA -0.147 57.848 58.000 -0.009 0.000 1.105 99 F CB 1.805 40.800 39.000 -0.008 0.000 1.189 99 F HN 0.971 nan 8.300 nan 0.000 0.515 100 G N 2.642 111.543 108.800 0.168 0.000 2.785 100 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 100 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 100 G C -3.015 171.926 174.900 0.069 0.000 1.480 100 G CA -1.582 43.578 45.100 0.099 0.000 0.915 100 G HN 0.428 nan 8.290 nan 0.000 0.576 101 P HA 0.378 nan 4.420 nan 0.000 0.273 101 P C 0.393 177.717 177.300 0.040 0.000 1.248 101 P CA 0.774 63.941 63.100 0.113 0.000 0.817 101 P CB 0.467 32.306 31.700 0.232 0.000 0.995 102 V N -5.259 114.710 119.914 0.092 0.000 3.216 102 V HA 0.810 4.930 4.120 0.000 0.000 0.302 102 V C -1.149 175.050 176.094 0.174 0.000 1.286 102 V CA -1.481 60.826 62.300 0.011 0.000 1.048 102 V CB 1.475 33.300 31.823 0.002 0.000 1.081 102 V HN 0.562 nan 8.190 nan 0.000 0.442 103 A N 2.306 125.217 122.820 0.152 0.000 2.276 103 A HA 0.577 4.897 4.320 0.000 0.000 0.300 103 A C 1.244 178.884 177.584 0.094 0.000 1.235 103 A CA -0.078 52.089 52.037 0.218 0.000 0.867 103 A CB 0.321 19.468 19.000 0.246 0.000 1.137 103 A HN 1.230 nan 8.150 nan 0.000 0.527 104 R N 1.693 122.243 120.500 0.084 0.000 2.276 104 R HA -0.206 4.134 4.340 0.000 0.000 0.243 104 R C 0.191 176.507 176.300 0.028 0.000 1.161 104 R CA 1.953 58.083 56.100 0.049 0.000 1.007 104 R CB -0.272 30.053 30.300 0.041 0.000 0.867 104 R HN 0.643 nan 8.270 nan 0.000 0.472 105 E N 1.138 121.352 120.200 0.022 0.000 2.396 105 E HA -0.076 4.274 4.350 0.000 0.000 0.200 105 E C 1.682 178.251 176.600 -0.050 0.000 1.023 105 E CA 0.816 57.210 56.400 -0.009 0.000 0.857 105 E CB -0.097 29.599 29.700 -0.008 0.000 0.775 105 E HN 0.441 nan 8.360 nan 0.000 0.525 106 L N -0.463 120.735 121.223 -0.043 0.000 2.179 106 L HA -0.020 4.320 4.340 0.000 0.000 0.208 106 L C 2.502 179.382 176.870 0.016 0.000 1.096 106 L CA 0.772 55.564 54.840 -0.079 0.000 0.779 106 L CB -0.153 41.888 42.059 -0.030 0.000 0.922 106 L HN 0.047 nan 8.230 nan 0.000 0.443 107 R N 0.470 120.994 120.500 0.040 0.000 2.062 107 R HA -0.106 4.234 4.340 0.000 0.000 0.226 107 R C 2.046 178.380 176.300 0.058 0.000 1.125 107 R CA 1.077 57.217 56.100 0.066 0.000 0.966 107 R CB 0.041 30.372 30.300 0.052 0.000 0.861 107 R HN 0.379 nan 8.270 nan 0.000 0.433 108 E N 0.193 120.412 120.200 0.032 0.000 2.267 108 E HA -0.182 4.168 4.350 0.000 0.000 0.197 108 E C 1.618 178.238 176.600 0.033 0.000 0.998 108 E CA 0.785 57.201 56.400 0.027 0.000 0.830 108 E CB 0.116 29.823 29.700 0.012 0.000 0.751 108 E HN 0.108 nan 8.360 nan 0.000 0.491 109 K N -0.690 119.724 120.400 0.024 0.000 2.400 109 K HA 0.032 4.352 4.320 0.000 0.000 0.194 109 K C 1.188 177.916 176.600 0.213 0.000 1.033 109 K CA 0.766 57.073 56.287 0.034 0.000 1.021 109 K CB 1.097 33.500 32.500 -0.162 0.000 0.808 109 K HN 0.292 nan 8.250 nan 0.000 0.505 110 G N 1.027 109.974 108.800 0.245 0.000 2.163 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 110 G C 0.077 175.196 174.900 0.365 0.000 0.991 110 G CA -0.494 44.771 45.100 0.275 0.000 0.653 110 G HN 0.265 nan 8.290 nan 0.000 0.518 111 F N 2.158 122.112 119.950 0.007 0.000 2.573 111 F HA 0.361 4.888 4.527 0.000 0.000 0.349 111 F C 2.054 177.858 175.800 0.006 0.000 1.213 111 F CA -1.364 56.639 58.000 0.004 0.000 1.300 111 F CB 0.242 39.243 39.000 0.002 0.000 1.661 111 F HN -0.024 nan 8.300 nan 0.000 0.616 112 M N 0.721 120.391 119.600 0.115 0.000 3.288 112 M HA -0.220 4.260 4.480 0.000 0.000 0.291 112 M C 2.153 178.486 176.300 0.055 0.000 1.067 112 M CA 1.710 57.052 55.300 0.070 0.000 1.066 112 M CB -1.074 31.547 32.600 0.034 0.000 1.172 112 M HN 0.271 nan 8.290 nan 0.000 0.584 113 K N 0.165 120.580 120.400 0.026 0.000 2.374 113 K HA -0.170 4.150 4.320 0.000 0.000 0.202 113 K C 1.757 178.380 176.600 0.038 0.000 1.044 113 K CA 0.978 57.279 56.287 0.023 0.000 0.933 113 K CB -0.470 32.033 32.500 0.006 0.000 0.745 113 K HN 0.410 nan 8.250 nan 0.000 0.474 114 I N -0.516 120.089 120.570 0.058 0.000 2.206 114 I HA -0.225 3.945 4.170 0.000 0.000 0.239 114 I C 2.108 178.268 176.117 0.071 0.000 1.078 114 I CA 0.846 62.191 61.300 0.074 0.000 1.367 114 I CB -0.497 37.578 38.000 0.126 0.000 1.078 114 I HN -0.119 nan 8.210 nan 0.000 0.413 115 V N 1.580 121.543 119.914 0.083 0.000 2.343 115 V HA -0.271 3.849 4.120 0.000 0.000 0.247 115 V C 2.792 178.918 176.094 0.053 0.000 1.051 115 V CA 2.262 64.603 62.300 0.068 0.000 1.036 115 V CB -1.008 30.859 31.823 0.074 0.000 0.654 115 V HN 0.613 nan 8.190 nan 0.000 0.451 116 S N 0.454 116.183 115.700 0.048 0.000 2.351 116 S HA -0.248 4.222 4.470 0.000 0.000 0.220 116 S C 2.071 176.692 174.600 0.035 0.000 1.035 116 S CA 1.900 60.122 58.200 0.037 0.000 1.031 116 S CB -0.855 62.363 63.200 0.030 0.000 0.928 116 S HN 0.477 nan 8.310 nan 0.000 0.433 117 L N 1.989 123.234 121.223 0.037 0.000 2.042 117 L HA 0.052 4.392 4.340 0.000 0.000 0.210 117 L C 1.569 178.465 176.870 0.043 0.000 1.076 117 L CA 0.761 55.624 54.840 0.038 0.000 0.749 117 L CB -1.139 40.946 42.059 0.044 0.000 0.893 117 L HN 0.539 nan 8.230 nan 0.000 0.432 118 A N 0.258 123.108 122.820 0.049 0.000 2.630 118 A HA -0.128 4.192 4.320 0.000 0.000 0.231 118 A C -1.432 176.177 177.584 0.043 0.000 1.023 118 A CA -0.203 51.865 52.037 0.052 0.000 0.773 118 A CB -0.608 18.422 19.000 0.051 0.000 0.923 118 A HN 0.293 nan 8.150 nan 0.000 0.497 119 P HA -0.060 nan 4.420 nan 0.000 0.221 119 P C 0.023 177.340 177.300 0.029 0.000 1.145 119 P CA 1.882 64.997 63.100 0.024 0.000 0.795 119 P CB 0.058 31.771 31.700 0.022 0.000 0.775 120 E N -3.697 116.529 120.200 0.043 0.000 3.260 120 E HA 0.213 4.563 4.350 0.000 0.000 0.328 120 E C -1.647 174.993 176.600 0.066 0.000 1.112 120 E CA -0.614 55.815 56.400 0.047 0.000 0.898 120 E CB 0.192 29.918 29.700 0.045 0.000 1.191 120 E HN -0.339 nan 8.360 nan 0.000 0.480 121 V N 3.615 123.567 119.914 0.063 0.000 2.997 121 V HA 0.650 4.770 4.120 0.000 0.000 0.311 121 V C 0.347 176.493 176.094 0.087 0.000 1.066 121 V CA -0.399 61.949 62.300 0.080 0.000 1.039 121 V CB 1.195 33.056 31.823 0.063 0.000 1.081 121 V HN 0.670 nan 8.190 nan 0.000 0.467 122 L N 0.000 121.293 121.223 0.116 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.889 54.840 0.081 0.000 0.813 122 L CB 0.000 42.107 42.059 0.080 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502