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 1hxz_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.503 177.584 -0.135 0.000 1.274 13 A CA 0.000 52.062 52.037 0.042 0.000 0.836 13 A CB 0.000 19.068 19.000 0.113 0.000 0.831 14 E N -0.319 119.861 120.200 -0.034 0.000 2.086 14 E HA -0.273 4.077 4.350 0.001 0.000 0.205 14 E C 1.893 178.415 176.600 -0.129 0.000 1.027 14 E CA 2.721 59.058 56.400 -0.105 0.000 0.830 14 E CB -0.307 29.423 29.700 0.050 0.000 0.751 14 E HN 0.942 nan 8.360 nan 0.000 0.456 15 A N 0.350 123.134 122.820 -0.059 0.000 1.972 15 A HA -0.054 4.267 4.320 0.001 0.000 0.219 15 A C 2.386 179.931 177.584 -0.065 0.000 1.169 15 A CA 1.660 53.667 52.037 -0.049 0.000 0.635 15 A CB -0.937 18.057 19.000 -0.009 0.000 0.810 15 A HN 0.485 nan 8.150 nan 0.000 0.446 16 G N -0.356 108.394 108.800 -0.082 0.000 2.430 16 G HA2 -0.043 3.918 3.960 0.001 0.000 0.216 16 G HA3 -0.043 3.918 3.960 0.001 0.000 0.216 16 G C 1.470 176.237 174.900 -0.221 0.000 1.146 16 G CA 0.986 46.048 45.100 -0.064 0.000 0.793 16 G HN 0.473 nan 8.290 nan 0.000 0.537 17 I N 0.784 121.096 120.570 -0.430 0.000 2.480 17 I HA -0.006 4.165 4.170 0.001 0.000 0.251 17 I C 0.973 177.076 176.117 -0.023 0.000 1.124 17 I CA 0.277 61.376 61.300 -0.334 0.000 1.444 17 I CB -0.396 37.233 38.000 -0.618 0.000 1.098 17 I HN -0.082 nan 8.210 nan 0.000 0.428 18 T N 2.042 116.521 114.554 -0.125 0.000 2.908 18 T HA 0.385 4.735 4.350 0.001 0.000 0.301 18 T C 0.320 174.967 174.700 -0.088 0.000 1.019 18 T CA 0.870 62.916 62.100 -0.091 0.000 1.152 18 T CB 0.507 69.313 68.868 -0.103 0.000 0.966 18 T HN 0.683 nan 8.240 nan 0.000 0.540 19 G N 2.636 111.368 108.800 -0.114 0.000 2.320 19 G HA2 0.226 4.187 3.960 0.001 0.000 0.274 19 G HA3 0.226 4.187 3.960 0.001 0.000 0.274 19 G C -0.889 173.794 174.900 -0.362 0.000 1.324 19 G CA -0.943 44.007 45.100 -0.250 0.000 0.957 19 G HN 0.689 nan 8.290 nan 0.000 0.481 20 T N 0.623 114.845 114.554 -0.554 0.000 2.795 20 T HA 0.616 4.967 4.350 0.001 0.000 0.282 20 T C -1.072 172.975 174.700 -1.088 0.000 0.980 20 T CA 0.211 61.894 62.100 -0.695 0.000 1.012 20 T CB 0.958 69.493 68.868 -0.556 0.000 0.936 20 T HN 0.467 nan 8.240 nan 0.000 0.457 21 W N 1.783 122.394 121.300 -1.150 0.000 2.761 21 W HA 0.637 5.297 4.660 -0.001 0.000 0.340 21 W C -1.211 174.813 176.519 -0.825 0.000 1.072 21 W CA -0.912 55.854 57.345 -0.965 0.000 1.215 21 W CB 1.230 29.952 29.460 -1.229 0.000 1.420 21 W HN 0.558 nan 8.180 nan 0.000 0.519 22 Y N 2.434 122.877 120.300 0.238 0.000 2.425 22 Y HA 0.311 4.863 4.550 0.003 0.000 0.344 22 Y C 0.499 176.547 175.900 0.247 0.000 0.969 22 Y CA -1.364 56.856 58.100 0.201 0.000 1.052 22 Y CB 1.227 39.725 38.460 0.064 0.000 1.215 22 Y HN 0.401 nan 8.280 nan 0.000 0.451 23 N N 0.871 119.719 118.700 0.248 0.000 2.491 23 N HA 0.130 4.871 4.740 0.001 0.000 0.279 23 N C 0.123 175.653 175.510 0.033 0.000 1.236 23 N CA -0.589 52.393 53.050 -0.113 0.000 0.982 23 N CB 0.751 39.003 38.487 -0.392 0.000 1.194 23 N HN 0.567 nan 8.380 nan 0.000 0.582 24 Q N -0.569 119.231 119.800 0.001 0.000 2.365 24 Q HA 0.123 4.464 4.340 0.001 0.000 0.203 24 Q C 0.455 176.486 176.000 0.053 0.000 0.929 24 Q CA 0.133 55.963 55.803 0.046 0.000 0.948 24 Q CB -0.129 28.643 28.738 0.058 0.000 1.043 24 Q HN 0.531 nan 8.270 nan 0.000 0.505 25 L N -0.746 120.514 121.223 0.061 0.000 2.766 25 L HA 0.344 4.685 4.340 0.001 0.000 0.242 25 L C 0.795 177.710 176.870 0.075 0.000 1.136 25 L CA 0.970 55.851 54.840 0.068 0.000 0.933 25 L CB 0.553 42.660 42.059 0.080 0.000 1.241 25 L HN 0.278 nan 8.230 nan 0.000 0.522 26 G N -1.043 107.810 108.800 0.088 0.000 2.138 26 G HA2 -0.210 3.751 3.960 0.001 0.000 0.193 26 G HA3 -0.210 3.751 3.960 0.001 0.000 0.193 26 G C 0.251 175.223 174.900 0.120 0.000 0.998 26 G CA 0.195 45.348 45.100 0.088 0.000 0.668 26 G HN 0.330 nan 8.290 nan 0.000 0.516 27 S N -0.091 115.701 115.700 0.153 0.000 2.593 27 S HA 0.836 5.306 4.470 0.001 0.000 0.297 27 S C 0.028 174.686 174.600 0.096 0.000 1.112 27 S CA -0.089 58.188 58.200 0.129 0.000 1.043 27 S CB 1.954 65.286 63.200 0.219 0.000 1.054 27 S HN 0.418 nan 8.310 nan 0.000 0.516 28 T N 3.030 117.551 114.554 -0.055 0.000 2.861 28 T HA 0.620 4.971 4.350 0.001 0.000 0.287 28 T C -1.176 173.358 174.700 -0.277 0.000 1.003 28 T CA -0.498 61.531 62.100 -0.118 0.000 0.977 28 T CB 0.641 69.489 68.868 -0.033 0.000 0.996 28 T HN 0.489 nan 8.240 nan 0.000 0.448 29 F N 2.215 121.918 119.950 -0.411 0.000 2.539 29 F HA 0.789 5.316 4.527 0.000 0.000 0.318 29 F C -1.631 173.982 175.800 -0.312 0.000 1.135 29 F CA -1.582 56.153 58.000 -0.442 0.000 0.915 29 F CB 0.724 39.359 39.000 -0.608 0.000 1.176 29 F HN 0.406 nan 8.300 nan 0.000 0.440 30 I N 5.828 126.353 120.570 -0.076 0.000 2.336 30 I HA 0.617 4.788 4.170 0.001 0.000 0.292 30 I C -0.826 175.286 176.117 -0.009 0.000 0.991 30 I CA -1.191 60.031 61.300 -0.130 0.000 1.227 30 I CB 1.656 39.587 38.000 -0.116 0.000 1.366 30 I HN 0.680 nan 8.210 nan 0.000 0.466 31 V N 5.307 125.207 119.914 -0.023 0.000 3.007 31 V HA 0.583 4.704 4.120 0.001 0.000 0.311 31 V C -0.636 175.417 176.094 -0.069 0.000 1.120 31 V CA -0.058 62.224 62.300 -0.031 0.000 0.980 31 V CB 2.804 34.621 31.823 -0.009 0.000 1.033 31 V HN 0.764 nan 8.190 nan 0.000 0.429 32 T N 4.792 119.297 114.554 -0.082 0.000 2.812 32 T HA 0.708 5.058 4.350 0.001 0.000 0.282 32 T C -0.372 174.272 174.700 -0.093 0.000 0.990 32 T CA 0.072 62.124 62.100 -0.079 0.000 0.960 32 T CB 1.361 70.199 68.868 -0.051 0.000 0.948 32 T HN 1.113 nan 8.240 nan 0.000 0.438 33 A N 2.880 125.617 122.820 -0.138 0.000 2.252 33 A HA 0.722 5.043 4.320 0.001 0.000 0.309 33 A C 0.832 178.434 177.584 0.030 0.000 1.285 33 A CA -0.591 51.339 52.037 -0.178 0.000 0.900 33 A CB 0.105 18.777 19.000 -0.546 0.000 1.157 33 A HN 0.930 nan 8.150 nan 0.000 0.536 34 G N 0.579 109.477 108.800 0.163 0.000 2.539 34 G HA2 0.461 4.422 3.960 0.001 0.000 0.258 34 G HA3 0.461 4.422 3.960 0.001 0.000 0.258 34 G C 1.081 176.096 174.900 0.191 0.000 1.202 34 G CA 0.106 45.290 45.100 0.139 0.000 0.851 34 G HN 1.287 nan 8.290 nan 0.000 0.556 35 A N 0.382 123.263 122.820 0.102 0.000 2.019 35 A HA -0.010 4.310 4.320 0.001 0.000 0.219 35 A C 1.420 179.022 177.584 0.031 0.000 1.164 35 A CA 1.647 53.732 52.037 0.080 0.000 0.644 35 A CB -0.027 18.999 19.000 0.043 0.000 0.805 35 A HN 0.448 nan 8.150 nan 0.000 0.449 36 D N -1.556 118.847 120.400 0.006 0.000 2.587 36 D HA 0.394 5.035 4.640 0.001 0.000 0.233 36 D C 1.088 177.311 176.300 -0.128 0.000 1.213 36 D CA 0.861 54.828 54.000 -0.055 0.000 0.827 36 D CB 0.010 40.792 40.800 -0.030 0.000 1.006 36 D HN 0.488 nan 8.370 nan 0.000 0.490 37 G N 0.066 108.715 108.800 -0.251 0.000 2.175 37 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 37 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 37 G C 0.587 175.456 174.900 -0.052 0.000 0.982 37 G CA -0.009 44.799 45.100 -0.486 0.000 0.641 37 G HN 0.604 nan 8.290 nan 0.000 0.527 38 A N -0.214 122.674 122.820 0.113 0.000 2.354 38 A HA 0.781 5.102 4.320 0.001 0.000 0.269 38 A C -0.324 177.383 177.584 0.204 0.000 1.109 38 A CA 0.002 52.121 52.037 0.136 0.000 0.800 38 A CB 1.021 20.064 19.000 0.072 0.000 1.045 38 A HN 1.007 nan 8.150 nan 0.000 0.489 39 L N 2.247 123.546 121.223 0.126 0.000 2.376 39 L HA 0.655 4.995 4.340 0.001 0.000 0.275 39 L C 0.241 177.102 176.870 -0.014 0.000 0.987 39 L CA 0.409 55.270 54.840 0.036 0.000 0.828 39 L CB 1.976 44.054 42.059 0.032 0.000 1.249 39 L HN 0.930 nan 8.230 nan 0.000 0.409 40 T N 0.499 115.024 114.554 -0.048 0.000 2.909 40 T HA 0.995 5.346 4.350 0.001 0.000 0.299 40 T C -0.265 174.394 174.700 -0.070 0.000 1.073 40 T CA -0.153 61.919 62.100 -0.046 0.000 0.999 40 T CB 2.184 71.041 68.868 -0.019 0.000 1.098 40 T HN 0.942 nan 8.240 nan 0.000 0.477 41 G N 0.773 109.536 108.800 -0.062 0.000 2.399 41 G HA2 0.538 4.499 3.960 0.001 0.000 0.256 41 G HA3 0.538 4.499 3.960 0.001 0.000 0.256 41 G C -1.397 173.492 174.900 -0.019 0.000 1.236 41 G CA -0.474 44.596 45.100 -0.049 0.000 0.914 41 G HN 0.951 nan 8.290 nan 0.000 0.482 42 T N -0.211 114.347 114.554 0.008 0.000 2.912 42 T HA 0.574 4.925 4.350 0.001 0.000 0.299 42 T C -1.905 172.872 174.700 0.128 0.000 1.052 42 T CA -0.221 61.919 62.100 0.067 0.000 0.996 42 T CB 2.050 70.947 68.868 0.048 0.000 1.070 42 T HN 0.558 nan 8.240 nan 0.000 0.465 43 Y N 3.018 123.376 120.300 0.097 0.000 2.328 43 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 43 Y C 0.069 176.150 175.900 0.302 0.000 0.960 43 Y CA -0.649 57.558 58.100 0.179 0.000 1.134 43 Y CB 0.864 39.415 38.460 0.151 0.000 1.166 43 Y HN 0.754 nan 8.280 nan 0.000 0.464 44 E N 1.596 121.886 120.200 0.150 0.000 2.393 44 E HA 0.493 4.844 4.350 0.001 0.000 0.273 44 E C -0.876 175.823 176.600 0.165 0.000 0.918 44 E CA -0.928 55.606 56.400 0.224 0.000 0.773 44 E CB 2.008 31.776 29.700 0.114 0.000 1.275 44 E HN 0.437 nan 8.360 nan 0.000 0.451 45 S N 0.043 115.863 115.700 0.200 0.000 2.460 45 S HA 0.323 4.794 4.470 0.001 0.000 0.226 45 S C 0.312 174.969 174.600 0.095 0.000 1.057 45 S CA 0.559 58.849 58.200 0.150 0.000 0.948 45 S CB 0.454 63.746 63.200 0.154 0.000 0.822 45 S HN 0.670 nan 8.310 nan 0.000 0.512 46 A N 1.311 124.177 122.820 0.077 0.000 2.393 46 A HA 0.699 5.020 4.320 0.001 0.000 0.306 46 A C -0.499 177.104 177.584 0.032 0.000 1.050 46 A CA -0.567 51.498 52.037 0.047 0.000 0.724 46 A CB 1.136 20.154 19.000 0.030 0.000 1.248 46 A HN 0.080 nan 8.150 nan 0.000 0.424 47 V N 1.267 121.196 119.914 0.026 0.000 2.924 47 V HA 0.480 4.600 4.120 0.001 0.000 0.305 47 V C 1.613 177.706 176.094 -0.002 0.000 1.073 47 V CA 1.310 63.619 62.300 0.014 0.000 1.098 47 V CB 0.905 32.738 31.823 0.016 0.000 1.000 47 V HN 2.168 nan 8.190 nan 0.000 0.484 48 G N 2.588 111.382 108.800 -0.010 0.000 2.153 48 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 48 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 48 G C 0.192 175.071 174.900 -0.035 0.000 0.994 48 G CA 0.419 45.507 45.100 -0.020 0.000 0.698 48 G HN 0.806 nan 8.290 nan 0.000 0.521 49 N N -0.058 118.618 118.700 -0.041 0.000 2.573 49 N HA 0.539 5.279 4.740 0.001 0.000 0.262 49 N C 1.314 176.757 175.510 -0.111 0.000 1.029 49 N CA 0.396 53.401 53.050 -0.075 0.000 0.882 49 N CB 1.172 39.628 38.487 -0.053 0.000 1.204 49 N HN 0.293 nan 8.380 nan 0.000 0.519 50 A N 3.371 126.089 122.820 -0.170 0.000 1.940 50 A HA -0.143 4.178 4.320 0.001 0.000 0.219 50 A C 1.597 178.989 177.584 -0.320 0.000 1.176 50 A CA 1.359 53.271 52.037 -0.208 0.000 0.631 50 A CB -0.250 18.615 19.000 -0.224 0.000 0.814 50 A HN 0.800 nan 8.150 nan 0.000 0.446 51 E N 0.122 120.038 120.200 -0.474 0.000 2.409 51 E HA -0.099 4.251 4.350 0.001 0.000 0.198 51 E C 1.630 178.132 176.600 -0.164 0.000 1.024 51 E CA 1.058 57.225 56.400 -0.390 0.000 0.861 51 E CB -0.129 29.366 29.700 -0.343 0.000 0.788 51 E HN 0.777 nan 8.360 nan 0.000 0.521 52 S N -0.018 115.620 115.700 -0.102 0.000 2.554 52 S HA 0.171 4.642 4.470 0.001 0.000 0.226 52 S C 0.555 175.198 174.600 0.072 0.000 0.980 52 S CA -0.526 57.713 58.200 0.065 0.000 0.939 52 S CB 0.338 63.606 63.200 0.113 0.000 0.832 52 S HN -0.015 nan 8.310 nan 0.000 0.486 53 R N 0.843 121.255 120.500 -0.146 0.000 2.312 53 R HA 0.555 4.896 4.340 0.001 0.000 0.311 53 R C -1.581 174.544 176.300 -0.293 0.000 1.004 53 R CA -0.351 55.714 56.100 -0.058 0.000 0.902 53 R CB 0.840 31.124 30.300 -0.027 0.000 1.073 53 R HN 0.352 nan 8.270 nan 0.000 0.457 54 Y N 0.112 120.530 120.300 0.196 0.000 2.512 54 Y HA 0.259 4.809 4.550 0.000 0.000 0.348 54 Y C 0.156 176.098 175.900 0.070 0.000 0.990 54 Y CA -1.036 57.148 58.100 0.140 0.000 1.033 54 Y CB 1.605 40.157 38.460 0.152 0.000 1.259 54 Y HN 0.179 nan 8.280 nan 0.000 0.461 55 V N 4.407 124.415 119.914 0.157 0.000 2.715 55 V HA 0.255 4.376 4.120 0.001 0.000 0.299 55 V C -0.295 175.819 176.094 0.033 0.000 1.054 55 V CA -0.198 62.144 62.300 0.071 0.000 1.077 55 V CB 0.636 32.483 31.823 0.040 0.000 0.972 55 V HN 0.572 nan 8.190 nan 0.000 0.484 56 L N 3.029 124.255 121.223 0.005 0.000 2.401 56 L HA 0.982 5.323 4.340 0.001 0.000 0.266 56 L C -0.561 176.294 176.870 -0.025 0.000 0.991 56 L CA -0.149 54.677 54.840 -0.023 0.000 0.818 56 L CB 2.321 44.315 42.059 -0.108 0.000 1.321 56 L HN 0.549 nan 8.230 nan 0.000 0.413 57 T N 1.076 115.643 114.554 0.022 0.000 2.916 57 T HA 0.927 5.277 4.350 0.001 0.000 0.305 57 T C -0.479 174.278 174.700 0.094 0.000 1.119 57 T CA 0.177 62.295 62.100 0.030 0.000 1.008 57 T CB 1.431 70.313 68.868 0.023 0.000 1.129 57 T HN 1.370 nan 8.240 nan 0.000 0.480 58 G N 2.676 111.531 108.800 0.093 0.000 2.561 58 G HA2 0.700 4.661 3.960 0.001 0.000 0.310 58 G HA3 0.700 4.661 3.960 0.001 0.000 0.310 58 G C -2.005 172.974 174.900 0.132 0.000 1.292 58 G CA -0.763 44.426 45.100 0.149 0.000 0.811 58 G HN 0.710 nan 8.290 nan 0.000 0.482 59 R N -1.115 119.481 120.500 0.160 0.000 2.740 59 R HA 0.614 4.955 4.340 0.001 0.000 0.273 59 R C -1.646 174.791 176.300 0.228 0.000 0.998 59 R CA -0.662 55.527 56.100 0.149 0.000 0.900 59 R CB 1.726 32.065 30.300 0.065 0.000 1.223 59 R HN 0.898 nan 8.270 nan 0.000 0.466 60 Y N -2.177 118.143 120.300 0.033 0.000 2.625 60 Y HA 0.442 4.993 4.550 0.002 0.000 0.338 60 Y C -0.863 175.056 175.900 0.032 0.000 1.123 60 Y CA -1.571 56.552 58.100 0.038 0.000 1.046 60 Y CB 1.099 39.572 38.460 0.023 0.000 1.299 60 Y HN 0.417 nan 8.280 nan 0.000 0.464 61 D N 1.458 121.844 120.400 -0.024 0.000 2.344 61 D HA 0.128 4.769 4.640 0.001 0.000 0.253 61 D C 0.717 176.905 176.300 -0.187 0.000 1.255 61 D CA 0.489 54.426 54.000 -0.106 0.000 0.894 61 D CB 0.920 41.742 40.800 0.037 0.000 1.067 61 D HN 0.689 nan 8.370 nan 0.000 0.492 62 S N 2.332 117.772 115.700 -0.433 0.000 2.607 62 S HA 0.174 4.644 4.470 0.001 0.000 0.224 62 S C 0.874 175.454 174.600 -0.033 0.000 0.969 62 S CA -0.044 57.980 58.200 -0.295 0.000 0.927 62 S CB 0.275 63.247 63.200 -0.380 0.000 0.772 62 S HN 0.452 nan 8.310 nan 0.000 0.533 63 A N 2.504 125.312 122.820 -0.020 0.000 3.410 63 A HA 0.540 4.861 4.320 0.001 0.000 0.276 63 A C -2.491 175.116 177.584 0.038 0.000 0.995 63 A CA -1.265 50.783 52.037 0.018 0.000 0.934 63 A CB 0.349 19.348 19.000 -0.002 0.000 1.191 63 A HN 0.388 nan 8.150 nan 0.000 0.511 64 P HA 0.376 nan 4.420 nan 0.000 0.272 64 P C 0.404 177.742 177.300 0.065 0.000 1.240 64 P CA 0.098 63.247 63.100 0.082 0.000 0.791 64 P CB 0.859 32.636 31.700 0.129 0.000 0.978 65 A N 1.393 124.247 122.820 0.057 0.000 2.448 65 A HA 0.292 4.613 4.320 0.001 0.000 0.239 65 A C 1.156 178.769 177.584 0.049 0.000 1.080 65 A CA 0.438 52.502 52.037 0.045 0.000 0.779 65 A CB -0.614 18.409 19.000 0.039 0.000 1.026 65 A HN 0.656 nan 8.150 nan 0.000 0.499 66 T N -2.110 112.468 114.554 0.040 0.000 3.248 66 T HA 0.267 4.618 4.350 0.001 0.000 0.271 66 T C -0.127 174.592 174.700 0.033 0.000 1.005 66 T CA 0.398 62.522 62.100 0.040 0.000 0.902 66 T CB -0.413 68.477 68.868 0.036 0.000 1.102 66 T HN 0.670 nan 8.240 nan 0.000 0.548 67 D N 0.136 120.554 120.400 0.031 0.000 2.368 67 D HA 0.359 4.999 4.640 0.001 0.000 0.218 67 D C 1.600 177.915 176.300 0.025 0.000 1.112 67 D CA 0.106 54.122 54.000 0.025 0.000 0.834 67 D CB -0.334 40.480 40.800 0.023 0.000 0.953 67 D HN 0.449 nan 8.370 nan 0.000 0.505 68 G N -0.669 108.149 108.800 0.029 0.000 2.159 68 G HA2 -0.256 3.705 3.960 0.001 0.000 0.227 68 G HA3 -0.256 3.705 3.960 0.001 0.000 0.227 68 G C 0.358 175.272 174.900 0.024 0.000 0.986 68 G CA 0.059 45.174 45.100 0.024 0.000 0.651 68 G HN 0.374 nan 8.290 nan 0.000 0.523 69 S N 0.223 115.942 115.700 0.031 0.000 2.603 69 S HA 0.607 5.078 4.470 0.001 0.000 0.268 69 S C 1.188 175.813 174.600 0.043 0.000 1.317 69 S CA 0.149 58.369 58.200 0.034 0.000 1.012 69 S CB 1.275 64.498 63.200 0.038 0.000 0.926 69 S HN 1.221 nan 8.310 nan 0.000 0.539 70 G N 0.559 109.385 108.800 0.042 0.000 2.651 70 G HA2 0.398 4.358 3.960 0.001 0.000 0.260 70 G HA3 0.398 4.358 3.960 0.001 0.000 0.260 70 G C -0.689 174.277 174.900 0.110 0.000 1.216 70 G CA -0.414 44.719 45.100 0.054 0.000 0.913 70 G HN 0.571 nan 8.290 nan 0.000 0.535 71 T N 0.845 115.507 114.554 0.179 0.000 2.770 71 T HA 0.545 4.896 4.350 0.001 0.000 0.297 71 T C 0.578 175.405 174.700 0.213 0.000 0.997 71 T CA -0.011 62.228 62.100 0.232 0.000 0.949 71 T CB 1.048 70.133 68.868 0.362 0.000 0.941 71 T HN 0.817 nan 8.240 nan 0.000 0.457 72 A N 4.107 127.023 122.820 0.161 0.000 2.477 72 A HA 0.624 4.945 4.320 0.001 0.000 0.246 72 A C -0.159 177.531 177.584 0.177 0.000 1.078 72 A CA -0.165 51.956 52.037 0.141 0.000 0.770 72 A CB -0.382 18.674 19.000 0.094 0.000 1.011 72 A HN 0.815 nan 8.150 nan 0.000 0.494 73 L N -0.817 120.510 121.223 0.173 0.000 2.720 73 L HA 1.023 5.364 4.340 0.001 0.000 0.261 73 L C -0.213 176.761 176.870 0.172 0.000 1.046 73 L CA -0.018 54.948 54.840 0.209 0.000 0.886 73 L CB 1.113 43.327 42.059 0.258 0.000 1.493 73 L HN 1.317 nan 8.230 nan 0.000 0.407 74 G N -1.232 107.691 108.800 0.206 0.000 2.667 74 G HA2 0.640 4.600 3.960 0.001 0.000 0.294 74 G HA3 0.640 4.600 3.960 0.001 0.000 0.294 74 G C -2.483 172.564 174.900 0.245 0.000 1.467 74 G CA -0.036 45.133 45.100 0.115 0.000 0.852 74 G HN 1.572 nan 8.290 nan 0.000 0.521 75 W N -0.306 121.008 121.300 0.023 0.000 3.074 75 W HA 0.819 5.478 4.660 -0.001 0.000 0.332 75 W C -1.043 175.512 176.519 0.061 0.000 1.253 75 W CA -1.251 56.077 57.345 -0.027 0.000 1.180 75 W CB 1.016 30.364 29.460 -0.187 0.000 1.445 75 W HN 0.611 nan 8.180 nan 0.000 0.573 76 T N 1.651 116.342 114.554 0.227 0.000 2.893 76 T HA 0.678 5.029 4.350 0.001 0.000 0.291 76 T C -1.508 173.230 174.700 0.064 0.000 1.028 76 T CA -0.695 61.458 62.100 0.088 0.000 0.995 76 T CB 1.926 70.791 68.868 -0.004 0.000 1.051 76 T HN 0.470 nan 8.240 nan 0.000 0.470 77 V N 1.770 121.608 119.914 -0.126 0.000 2.569 77 V HA 0.713 4.833 4.120 0.001 0.000 0.301 77 V C -0.289 175.364 176.094 -0.734 0.000 1.044 77 V CA -1.011 61.032 62.300 -0.429 0.000 0.874 77 V CB 1.640 33.023 31.823 -0.735 0.000 1.002 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 A N 3.894 126.424 122.820 -0.482 0.000 2.274 78 A HA 0.576 4.897 4.320 0.001 0.000 0.309 78 A C -0.429 176.919 177.584 -0.393 0.000 1.226 78 A CA -0.426 51.387 52.037 -0.373 0.000 0.853 78 A CB 0.215 19.140 19.000 -0.124 0.000 1.146 78 A HN 0.948 nan 8.150 nan 0.000 0.518 79 W N 2.707 123.946 121.300 -0.102 0.000 1.830 79 W HA 0.297 4.960 4.660 0.006 0.000 0.461 79 W C 0.802 177.342 176.519 0.036 0.000 0.613 79 W CA 0.067 57.263 57.345 -0.249 0.000 2.422 79 W CB -0.000 29.264 29.460 -0.326 0.000 1.059 79 W HN 0.614 nan 8.180 nan 0.000 0.479 80 K N 2.408 123.037 120.400 0.381 0.000 2.468 80 K HA 0.257 4.578 4.320 0.001 0.000 0.252 80 K C -0.538 176.262 176.600 0.333 0.000 0.932 80 K CA -0.578 55.910 56.287 0.335 0.000 0.794 80 K CB 1.093 33.681 32.500 0.147 0.000 1.241 80 K HN 0.154 nan 8.250 nan 0.000 0.428 81 N N 1.205 120.032 118.700 0.212 0.000 3.439 81 N HA 0.227 4.968 4.740 0.001 0.000 0.343 81 N C -0.183 175.337 175.510 0.017 0.000 1.597 81 N CA -0.761 52.319 53.050 0.051 0.000 0.733 81 N CB 0.072 38.467 38.487 -0.153 0.000 1.973 81 N HN 0.414 nan 8.380 nan 0.000 0.646 82 N N -1.128 117.537 118.700 -0.058 0.000 2.521 82 N HA 0.037 4.777 4.740 0.001 0.000 0.188 82 N C -0.177 175.049 175.510 -0.473 0.000 1.146 82 N CA 0.722 53.605 53.050 -0.278 0.000 0.893 82 N CB -0.032 38.201 38.487 -0.425 0.000 0.975 82 N HN 0.497 nan 8.380 nan 0.000 0.451 83 Y N -0.397 119.892 120.300 -0.020 0.000 2.572 83 Y HA 0.335 4.887 4.550 0.003 0.000 0.274 83 Y C 0.679 176.590 175.900 0.018 0.000 1.135 83 Y CA -0.250 57.846 58.100 -0.006 0.000 1.230 83 Y CB 0.710 39.158 38.460 -0.019 0.000 1.293 83 Y HN -0.216 nan 8.280 nan 0.000 0.501 84 R N 0.225 120.846 120.500 0.202 0.000 2.836 84 R HA 0.486 4.827 4.340 0.001 0.000 0.269 84 R C -1.528 174.863 176.300 0.152 0.000 1.010 84 R CA -0.982 55.217 56.100 0.165 0.000 0.930 84 R CB 1.584 32.009 30.300 0.209 0.000 1.218 84 R HN -0.162 nan 8.270 nan 0.000 0.473 85 N N 0.042 118.771 118.700 0.047 0.000 2.549 85 N HA 0.274 5.015 4.740 0.001 0.000 0.290 85 N C -1.146 174.234 175.510 -0.217 0.000 1.122 85 N CA -0.267 52.736 53.050 -0.079 0.000 0.885 85 N CB 2.157 40.503 38.487 -0.234 0.000 1.455 85 N HN 0.742 nan 8.380 nan 0.000 0.521 86 A N 2.247 125.020 122.820 -0.077 0.000 2.345 86 A HA 0.172 4.493 4.320 0.001 0.000 0.225 86 A C 0.011 177.603 177.584 0.012 0.000 1.243 86 A CA 0.005 52.009 52.037 -0.056 0.000 0.875 86 A CB -0.501 18.477 19.000 -0.037 0.000 0.929 86 A HN 0.780 nan 8.150 nan 0.000 0.502 87 H N 0.647 119.776 119.070 0.097 0.000 2.506 87 H HA -0.159 4.398 4.556 0.002 0.000 0.323 87 H C 0.100 175.470 175.328 0.070 0.000 1.076 87 H CA 0.979 57.069 56.048 0.070 0.000 1.108 87 H CB -2.021 27.766 29.762 0.041 0.000 1.569 87 H HN 0.803 nan 8.280 nan 0.000 0.399 88 S N -1.895 113.925 115.700 0.199 0.000 2.611 88 S HA 0.901 5.372 4.470 0.001 0.000 0.268 88 S C -0.803 173.922 174.600 0.207 0.000 1.156 88 S CA -0.537 57.778 58.200 0.190 0.000 0.817 88 S CB 2.833 66.141 63.200 0.180 0.000 1.122 88 S HN 0.913 nan 8.310 nan 0.000 0.466 89 A N 0.558 123.447 122.820 0.116 0.000 2.520 89 A HA 0.854 5.174 4.320 0.001 0.000 0.298 89 A C -0.682 176.855 177.584 -0.078 0.000 1.051 89 A CA -0.707 51.274 52.037 -0.093 0.000 0.690 89 A CB 1.733 20.666 19.000 -0.110 0.000 1.281 89 A HN 0.851 nan 8.150 nan 0.000 0.402 90 T N 1.895 116.304 114.554 -0.241 0.000 2.863 90 T HA 0.740 5.090 4.350 0.001 0.000 0.285 90 T C -0.185 174.245 174.700 -0.451 0.000 1.009 90 T CA -0.134 61.749 62.100 -0.361 0.000 0.989 90 T CB 1.514 70.039 68.868 -0.573 0.000 1.004 90 T HN 1.056 nan 8.240 nan 0.000 0.455 91 T N 0.073 114.367 114.554 -0.433 0.000 2.824 91 T HA 0.616 4.967 4.350 0.001 0.000 0.282 91 T C -1.083 173.376 174.700 -0.402 0.000 0.993 91 T CA -0.861 61.061 62.100 -0.297 0.000 0.967 91 T CB 1.171 69.942 68.868 -0.161 0.000 0.960 91 T HN 0.538 nan 8.240 nan 0.000 0.441 92 W N 1.775 122.711 121.300 -0.607 0.000 2.529 92 W HA 0.595 5.255 4.660 -0.001 0.000 0.321 92 W C 0.021 176.210 176.519 -0.551 0.000 1.047 92 W CA -0.823 56.126 57.345 -0.660 0.000 1.216 92 W CB 2.244 30.826 29.460 -1.463 0.000 1.357 92 W HN 0.706 nan 8.180 nan 0.000 0.489 93 S N 1.908 117.566 115.700 -0.070 0.000 2.561 93 S HA 0.865 5.336 4.470 0.001 0.000 0.303 93 S C -0.120 174.502 174.600 0.036 0.000 1.110 93 S CA -0.014 58.167 58.200 -0.032 0.000 1.034 93 S CB 1.303 64.489 63.200 -0.023 0.000 1.010 93 S HN 0.760 nan 8.310 nan 0.000 0.482 94 G N 2.809 111.649 108.800 0.067 0.000 2.450 94 G HA2 0.519 4.479 3.960 0.001 0.000 0.273 94 G HA3 0.519 4.479 3.960 0.001 0.000 0.273 94 G C -2.099 172.880 174.900 0.131 0.000 1.221 94 G CA -0.618 44.549 45.100 0.111 0.000 0.900 94 G HN 0.875 nan 8.290 nan 0.000 0.483 95 Q N -1.285 118.603 119.800 0.147 0.000 2.379 95 Q HA 0.620 4.961 4.340 0.001 0.000 0.278 95 Q C -1.935 174.168 176.000 0.171 0.000 1.068 95 Q CA -1.061 54.835 55.803 0.155 0.000 0.816 95 Q CB 2.671 31.477 28.738 0.113 0.000 1.387 95 Q HN 0.767 nan 8.270 nan 0.000 0.413 96 Y N 1.561 121.897 120.300 0.061 0.000 2.313 96 Y HA 0.553 5.103 4.550 0.001 0.000 0.332 96 Y C -1.463 174.484 175.900 0.079 0.000 1.071 96 Y CA -0.570 57.550 58.100 0.033 0.000 1.169 96 Y CB 1.387 39.846 38.460 -0.002 0.000 1.192 96 Y HN 0.495 nan 8.280 nan 0.000 0.487 97 V N 7.324 126.865 119.914 -0.622 0.000 2.407 97 V HA 0.540 4.661 4.120 0.001 0.000 0.291 97 V C 0.605 176.255 176.094 -0.741 0.000 1.018 97 V CA -0.434 61.559 62.300 -0.512 0.000 0.842 97 V CB 0.948 32.669 31.823 -0.170 0.000 0.996 97 V HN 1.079 nan 8.190 nan 0.000 0.426 98 G N 2.544 110.948 108.800 -0.660 0.000 2.563 98 G HA2 0.735 4.696 3.960 0.001 0.000 0.283 98 G HA3 0.735 4.696 3.960 0.001 0.000 0.283 98 G C 0.260 175.115 174.900 -0.074 0.000 1.309 98 G CA 0.250 45.177 45.100 -0.289 0.000 1.022 98 G HN 1.557 nan 8.290 nan 0.000 0.501 99 G N -2.402 106.412 108.800 0.023 0.000 2.343 99 G HA2 0.424 4.385 3.960 0.001 0.000 0.562 99 G HA3 0.424 4.385 3.960 0.001 0.000 0.562 99 G C 0.833 175.756 174.900 0.038 0.000 1.269 99 G CA 0.434 45.550 45.100 0.026 0.000 1.011 99 G HN 1.622 nan 8.290 nan 0.000 0.498 100 A N -1.080 121.757 122.820 0.028 0.000 1.969 100 A HA 0.260 4.581 4.320 0.001 0.000 0.218 100 A C 1.240 178.843 177.584 0.030 0.000 1.169 100 A CA 2.241 54.293 52.037 0.025 0.000 0.635 100 A CB -0.153 18.858 19.000 0.018 0.000 0.810 100 A HN 0.519 nan 8.150 nan 0.000 0.445 101 E N 0.321 120.543 120.200 0.038 0.000 3.012 101 E HA 0.460 4.811 4.350 0.001 0.000 0.228 101 E C -0.203 176.446 176.600 0.082 0.000 1.184 101 E CA -0.088 56.345 56.400 0.055 0.000 1.407 101 E CB 0.067 29.796 29.700 0.047 0.000 1.438 101 E HN 0.466 nan 8.360 nan 0.000 0.435 102 A N 2.580 125.463 122.820 0.104 0.000 2.483 102 A HA 0.407 4.727 4.320 0.001 0.000 0.238 102 A C 0.697 178.486 177.584 0.342 0.000 1.070 102 A CA 0.040 52.180 52.037 0.173 0.000 0.770 102 A CB 0.417 19.577 19.000 0.268 0.000 1.008 102 A HN 0.422 nan 8.150 nan 0.000 0.497 103 R N 0.887 121.595 120.500 0.347 0.000 2.728 103 R HA 0.521 4.862 4.340 0.001 0.000 0.274 103 R C -2.231 174.209 176.300 0.233 0.000 1.030 103 R CA -0.688 55.687 56.100 0.458 0.000 0.876 103 R CB 0.395 30.879 30.300 0.307 0.000 1.259 103 R HN 0.526 nan 8.270 nan 0.000 0.468 104 I N 1.678 122.375 120.570 0.211 0.000 2.410 104 I HA 0.349 4.520 4.170 0.001 0.000 0.286 104 I C -0.604 175.716 176.117 0.338 0.000 1.009 104 I CA -0.778 60.621 61.300 0.165 0.000 1.111 104 I CB 1.790 39.768 38.000 -0.037 0.000 1.262 104 I HN 0.498 nan 8.210 nan 0.000 0.443 105 N N 4.625 123.477 118.700 0.254 0.000 2.422 105 N HA 0.505 5.246 4.740 0.001 0.000 0.266 105 N C -0.406 175.265 175.510 0.268 0.000 1.007 105 N CA -0.419 52.781 53.050 0.250 0.000 0.941 105 N CB 1.610 40.189 38.487 0.154 0.000 1.115 105 N HN 0.624 nan 8.380 nan 0.000 0.492 106 T N -0.834 113.927 114.554 0.345 0.000 2.887 106 T HA 0.407 4.757 4.350 0.001 0.000 0.292 106 T C -1.121 173.754 174.700 0.292 0.000 1.087 106 T CA -0.935 61.363 62.100 0.330 0.000 1.009 106 T CB 2.039 71.201 68.868 0.489 0.000 1.203 106 T HN 0.163 nan 8.240 nan 0.000 0.518 107 Q N 0.901 120.812 119.800 0.184 0.000 2.375 107 Q HA 0.433 4.773 4.340 0.001 0.000 0.271 107 Q C -1.227 174.778 176.000 0.008 0.000 1.074 107 Q CA -0.688 55.132 55.803 0.029 0.000 0.808 107 Q CB 2.742 31.459 28.738 -0.036 0.000 1.327 107 Q HN 0.911 nan 8.270 nan 0.000 0.441 108 W N 2.176 123.380 121.300 -0.161 0.000 2.975 108 W HA 0.752 5.411 4.660 -0.001 0.000 0.342 108 W C -1.801 174.521 176.519 -0.328 0.000 1.168 108 W CA -1.034 56.065 57.345 -0.409 0.000 1.141 108 W CB 0.904 29.843 29.460 -0.868 0.000 1.445 108 W HN 0.401 nan 8.180 nan 0.000 0.560 109 L N 3.124 124.373 121.223 0.044 0.000 2.406 109 L HA 0.478 4.819 4.340 0.001 0.000 0.272 109 L C -0.726 176.184 176.870 0.066 0.000 0.980 109 L CA -0.884 53.975 54.840 0.032 0.000 0.831 109 L CB 2.245 44.267 42.059 -0.063 0.000 1.253 109 L HN 0.430 nan 8.230 nan 0.000 0.406 110 L N 3.227 124.553 121.223 0.172 0.000 2.294 110 L HA 0.548 4.889 4.340 0.001 0.000 0.283 110 L C -0.654 176.235 176.870 0.032 0.000 1.015 110 L CA 0.040 54.921 54.840 0.068 0.000 0.831 110 L CB 1.475 43.578 42.059 0.072 0.000 1.217 110 L HN 0.562 nan 8.230 nan 0.000 0.420 111 T N 2.697 117.256 114.554 0.008 0.000 2.794 111 T HA 0.401 4.752 4.350 0.001 0.000 0.280 111 T C -0.205 174.503 174.700 0.014 0.000 0.987 111 T CA -0.338 61.759 62.100 -0.004 0.000 0.993 111 T CB 1.534 70.392 68.868 -0.016 0.000 0.939 111 T HN 0.575 nan 8.240 nan 0.000 0.449 112 S N 1.488 117.187 115.700 -0.002 0.000 2.565 112 S HA 0.642 5.113 4.470 0.001 0.000 0.290 112 S C 0.717 175.321 174.600 0.006 0.000 1.150 112 S CA -0.892 57.317 58.200 0.015 0.000 1.058 112 S CB 1.394 64.589 63.200 -0.008 0.000 1.032 112 S HN 0.891 nan 8.310 nan 0.000 0.510 113 G N 1.947 110.765 108.800 0.030 0.000 2.361 113 G HA2 0.459 4.420 3.960 0.001 0.000 0.260 113 G HA3 0.459 4.420 3.960 0.001 0.000 0.260 113 G C 0.091 174.978 174.900 -0.023 0.000 1.261 113 G CA -0.220 44.880 45.100 0.002 0.000 0.897 113 G HN 0.702 nan 8.290 nan 0.000 0.499 114 T N -0.912 113.624 114.554 -0.030 0.000 2.864 114 T HA 0.752 5.102 4.350 0.001 0.000 0.289 114 T C 0.529 175.215 174.700 -0.023 0.000 1.082 114 T CA -0.203 61.876 62.100 -0.035 0.000 1.009 114 T CB 1.508 70.346 68.868 -0.050 0.000 1.234 114 T HN 0.739 nan 8.240 nan 0.000 0.526 115 T N -0.585 113.960 114.554 -0.014 0.000 2.788 115 T HA 0.347 4.698 4.350 0.001 0.000 0.280 115 T C 1.086 175.797 174.700 0.017 0.000 0.984 115 T CA -0.630 61.470 62.100 0.000 0.000 0.972 115 T CB 0.462 69.335 68.868 0.008 0.000 1.039 115 T HN 0.619 nan 8.240 nan 0.000 0.530 116 E N 0.613 120.829 120.200 0.025 0.000 2.110 116 E HA -0.118 4.233 4.350 0.001 0.000 0.193 116 E C 2.441 179.086 176.600 0.075 0.000 0.988 116 E CA 1.500 57.924 56.400 0.041 0.000 0.804 116 E CB -0.909 28.810 29.700 0.032 0.000 0.745 116 E HN 0.826 nan 8.360 nan 0.000 0.458 117 A N 1.578 124.445 122.820 0.079 0.000 2.019 117 A HA -0.132 4.189 4.320 0.001 0.000 0.219 117 A C 1.682 179.398 177.584 0.221 0.000 1.164 117 A CA 1.149 53.261 52.037 0.125 0.000 0.644 117 A CB -0.165 18.891 19.000 0.093 0.000 0.805 117 A HN 0.100 nan 8.150 nan 0.000 0.449 118 N N -0.469 118.308 118.700 0.129 0.000 2.230 118 N HA 0.232 4.973 4.740 0.001 0.000 0.202 118 N C 1.408 176.867 175.510 -0.085 0.000 1.119 118 N CA 0.748 53.822 53.050 0.041 0.000 0.851 118 N CB 0.195 38.662 38.487 -0.035 0.000 0.990 118 N HN 0.424 nan 8.380 nan 0.000 0.497 119 A N 1.388 124.232 122.820 0.040 0.000 1.978 119 A HA -0.141 4.180 4.320 0.001 0.000 0.220 119 A C 1.947 179.532 177.584 0.001 0.000 1.170 119 A CA 0.957 53.000 52.037 0.011 0.000 0.636 119 A CB -0.929 18.105 19.000 0.058 0.000 0.810 119 A HN 0.635 nan 8.150 nan 0.000 0.448 120 W N 1.320 122.616 121.300 -0.006 0.000 2.392 120 W HA -0.110 4.551 4.660 0.002 0.000 0.279 120 W C 0.804 177.318 176.519 -0.008 0.000 1.225 120 W CA 1.284 58.624 57.345 -0.008 0.000 1.233 120 W CB -0.514 28.941 29.460 -0.008 0.000 1.122 120 W HN 0.496 nan 8.180 nan 0.000 0.561 121 K N 1.442 121.202 120.400 -1.067 0.000 2.832 121 K HA 0.283 4.604 4.320 0.001 0.000 0.211 121 K C 1.078 177.388 176.600 -0.483 0.000 1.112 121 K CA 0.530 56.216 56.287 -1.001 0.000 1.108 121 K CB -0.019 31.531 32.500 -1.583 0.000 0.899 121 K HN -0.019 nan 8.250 nan 0.000 0.464 122 S N -0.575 114.952 115.700 -0.290 0.000 2.528 122 S HA 0.024 4.495 4.470 0.001 0.000 0.219 122 S C 0.372 174.906 174.600 -0.110 0.000 0.985 122 S CA -0.110 57.990 58.200 -0.166 0.000 0.914 122 S CB -0.017 63.121 63.200 -0.103 0.000 0.776 122 S HN 0.219 nan 8.310 nan 0.000 0.526 123 T N 2.547 117.036 114.554 -0.109 0.000 2.809 123 T HA 0.600 4.951 4.350 0.001 0.000 0.284 123 T C -0.700 173.963 174.700 -0.063 0.000 0.992 123 T CA -0.582 61.479 62.100 -0.065 0.000 0.957 123 T CB 1.543 70.380 68.868 -0.052 0.000 0.942 123 T HN 0.183 nan 8.240 nan 0.000 0.439 124 L N 2.786 124.000 121.223 -0.015 0.000 2.343 124 L HA 0.815 5.156 4.340 0.001 0.000 0.275 124 L C -0.226 176.593 176.870 -0.085 0.000 1.056 124 L CA -1.047 53.789 54.840 -0.006 0.000 0.804 124 L CB 1.678 43.810 42.059 0.121 0.000 1.203 124 L HN 0.341 nan 8.230 nan 0.000 0.440 125 V N 1.510 121.242 119.914 -0.303 0.000 2.735 125 V HA 0.978 5.098 4.120 0.001 0.000 0.310 125 V C -0.204 175.247 176.094 -1.072 0.000 1.061 125 V CA 0.152 62.092 62.300 -0.600 0.000 0.913 125 V CB 1.757 33.372 31.823 -0.346 0.000 1.005 125 V HN 0.866 nan 8.190 nan 0.000 0.428 126 G N 4.021 111.714 108.800 -1.845 0.000 2.706 126 G HA2 0.705 4.666 3.960 0.001 0.000 0.307 126 G HA3 0.705 4.666 3.960 0.001 0.000 0.307 126 G C -1.617 172.484 174.900 -1.331 0.000 1.307 126 G CA -0.170 43.897 45.100 -1.721 0.000 0.790 126 G HN 1.552 nan 8.290 nan 0.000 0.503 127 H N -1.451 117.310 119.070 -0.515 0.000 2.954 127 H HA 0.777 5.334 4.556 0.002 0.000 0.361 127 H C -1.970 173.567 175.328 0.348 0.000 1.122 127 H CA -0.960 55.061 56.048 -0.045 0.000 1.217 127 H CB 2.386 32.120 29.762 -0.047 0.000 1.776 127 H HN 0.308 nan 8.280 nan 0.000 0.533 128 D N 1.765 122.513 120.400 0.581 0.000 2.575 128 D HA 0.417 5.057 4.640 0.001 0.000 0.236 128 D C -0.629 175.839 176.300 0.280 0.000 1.075 128 D CA -0.484 53.751 54.000 0.392 0.000 0.860 128 D CB 2.598 43.644 40.800 0.410 0.000 1.475 128 D HN 0.630 nan 8.370 nan 0.000 0.474 129 T N 1.638 116.242 114.554 0.083 0.000 2.809 129 T HA 0.470 4.821 4.350 0.001 0.000 0.284 129 T C -0.540 174.183 174.700 0.040 0.000 0.992 129 T CA -0.452 61.746 62.100 0.164 0.000 0.957 129 T CB 0.315 69.286 68.868 0.172 0.000 0.942 129 T HN 0.059 nan 8.240 nan 0.000 0.439 130 F N 2.400 122.555 119.950 0.341 0.000 2.443 130 F HA 0.634 5.163 4.527 0.004 0.000 0.335 130 F C 1.152 177.263 175.800 0.517 0.000 1.104 130 F CA -0.722 57.524 58.000 0.411 0.000 1.013 130 F CB 1.798 41.052 39.000 0.423 0.000 1.136 130 F HN 0.506 nan 8.300 nan 0.000 0.470 131 T N -1.619 113.332 114.554 0.662 0.000 2.916 131 T HA 0.418 4.769 4.350 0.001 0.000 0.292 131 T C 0.394 175.265 174.700 0.286 0.000 1.064 131 T CA -1.023 61.378 62.100 0.502 0.000 1.011 131 T CB 2.078 71.117 68.868 0.284 0.000 1.152 131 T HN 0.585 nan 8.240 nan 0.000 0.510 132 K N 0.025 120.397 120.400 -0.047 0.000 2.365 132 K HA 0.247 4.568 4.320 0.001 0.000 0.197 132 K C 0.520 177.132 176.600 0.020 0.000 1.042 132 K CA 0.298 56.395 56.287 -0.317 0.000 0.987 132 K CB 0.082 32.316 32.500 -0.444 0.000 0.779 132 K HN 0.381 nan 8.250 nan 0.000 0.484 133 V N 0.000 119.963 119.914 0.082 0.000 2.409 133 V HA 0.000 4.121 4.120 0.001 0.000 0.244 133 V CA 0.000 62.311 62.300 0.018 0.000 1.235 133 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556