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 1vwd_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 0.000 177.510 177.584 -0.124 0.000 1.274 13 A CA 0.000 52.067 52.037 0.049 0.000 0.836 13 A CB 0.000 19.099 19.000 0.165 0.000 0.831 14 E N -1.037 119.010 120.200 -0.256 0.000 3.805 14 E HA -0.523 nan 4.350 nan 0.000 0.265 14 E C 1.202 177.678 176.600 -0.206 0.000 1.259 14 E CA 3.245 59.488 56.400 -0.262 0.000 1.978 14 E CB -0.463 29.239 29.700 0.003 0.000 1.780 14 E HN 0.497 8.657 8.360 -0.332 0.000 0.278 15 A N -0.079 122.686 122.820 -0.092 0.000 1.908 15 A HA -0.214 nan 4.320 nan 0.000 0.218 15 A C 1.552 179.088 177.584 -0.079 0.000 1.181 15 A CA 2.233 54.230 52.037 -0.066 0.000 0.627 15 A CB -0.530 18.458 19.000 -0.020 0.000 0.818 15 A HN -0.011 8.114 8.150 -0.043 0.000 0.445 16 G N -3.177 105.583 108.800 -0.067 0.000 2.450 16 G HA2 -0.230 nan 3.960 nan 0.000 0.220 16 G HA3 -0.230 nan 3.960 nan 0.000 0.220 16 G C 1.258 176.068 174.900 -0.150 0.000 1.130 16 G CA 1.203 46.297 45.100 -0.011 0.000 0.760 16 G HN -0.393 7.872 8.290 -0.041 0.000 0.557 17 I N 0.401 120.728 120.570 -0.406 0.000 2.480 17 I HA -0.229 nan 4.170 nan 0.000 0.251 17 I C -0.060 176.047 176.117 -0.016 0.000 1.124 17 I CA 2.072 63.166 61.300 -0.343 0.000 1.444 17 I CB 0.413 38.029 38.000 -0.641 0.000 1.098 17 I HN -0.506 7.293 8.210 -0.398 0.173 0.428 18 T N 1.656 116.144 114.554 -0.110 0.000 2.902 18 T HA -0.215 nan 4.350 nan 0.000 0.301 18 T C -0.109 174.534 174.700 -0.094 0.000 1.012 18 T CA 2.748 64.797 62.100 -0.086 0.000 1.151 18 T CB -0.525 68.284 68.868 -0.099 0.000 0.946 18 T HN -0.563 7.577 8.240 -0.167 0.000 0.542 19 G N 7.571 116.295 108.800 -0.127 0.000 2.302 19 G HA2 -0.116 nan 3.960 nan 0.000 0.276 19 G HA3 -0.116 nan 3.960 nan 0.000 0.276 19 G C -2.733 171.936 174.900 -0.385 0.000 1.316 19 G CA -0.066 44.875 45.100 -0.264 0.000 0.988 19 G HN 0.048 8.282 8.290 -0.094 0.000 0.479 20 T N 2.847 117.052 114.554 -0.582 0.000 2.794 20 T HA 0.680 nan 4.350 nan 0.000 0.280 20 T C -0.706 173.365 174.700 -1.050 0.000 0.987 20 T CA -0.116 61.571 62.100 -0.688 0.000 0.993 20 T CB 1.033 69.587 68.868 -0.523 0.000 0.939 20 T HN 0.068 7.986 8.240 -0.537 0.000 0.449 21 W N 5.130 125.813 121.300 -1.029 0.000 2.844 21 W HA 0.440 nan 4.660 nan 0.000 0.340 21 W C -1.474 174.593 176.519 -0.755 0.000 1.093 21 W CA -1.567 55.258 57.345 -0.867 0.000 1.212 21 W CB 3.821 32.537 29.460 -1.240 0.000 1.422 21 W HN 0.863 8.491 8.180 -0.919 0.000 0.515 22 Y N -0.618 119.838 120.300 0.260 0.000 2.442 22 Y HA 0.354 nan 4.550 nan 0.000 0.344 22 Y C -1.338 174.763 175.900 0.335 0.000 0.976 22 Y CA -1.427 56.813 58.100 0.234 0.000 1.040 22 Y CB 2.917 41.430 38.460 0.088 0.000 1.228 22 Y HN 0.742 9.272 8.280 0.417 0.000 0.451 23 N N 1.547 120.466 118.700 0.365 0.000 2.538 23 N HA 0.458 nan 4.740 nan 0.000 0.292 23 N C 1.745 177.314 175.510 0.099 0.000 1.262 23 N CA -1.882 51.192 53.050 0.041 0.000 0.976 23 N CB 0.878 39.201 38.487 -0.273 0.000 1.161 23 N HN -0.211 8.399 8.380 0.383 0.000 0.598 24 Q N -1.327 118.499 119.800 0.043 0.000 2.124 24 Q HA -0.192 nan 4.340 nan 0.000 0.202 24 Q C 1.216 177.258 176.000 0.070 0.000 0.977 24 Q CA 2.822 58.662 55.803 0.062 0.000 0.850 24 Q CB -0.419 28.352 28.738 0.054 0.000 0.901 24 Q HN 0.455 8.716 8.270 -0.016 0.000 0.429 25 L N -3.540 117.732 121.223 0.082 0.000 2.554 25 L HA 0.049 nan 4.340 nan 0.000 0.226 25 L C 0.822 177.751 176.870 0.098 0.000 1.137 25 L CA -0.101 54.790 54.840 0.085 0.000 0.863 25 L CB 0.193 42.309 42.059 0.095 0.000 0.985 25 L HN -0.518 7.898 8.230 0.084 -0.136 0.451 26 G N -2.691 106.184 108.800 0.125 0.000 2.131 26 G HA2 -0.384 nan 3.960 nan 0.000 0.223 26 G HA3 -0.384 nan 3.960 nan 0.000 0.223 26 G C -0.451 174.551 174.900 0.169 0.000 0.990 26 G CA -0.101 45.081 45.100 0.138 0.000 0.671 26 G HN -0.451 7.843 8.290 0.135 0.077 0.521 27 S N 1.088 116.907 115.700 0.199 0.000 2.617 27 S HA 0.450 nan 4.470 nan 0.000 0.269 27 S C -0.759 173.914 174.600 0.122 0.000 1.292 27 S CA 1.274 59.579 58.200 0.174 0.000 1.010 27 S CB 1.382 64.752 63.200 0.284 0.000 0.944 27 S HN -0.366 8.339 8.310 0.209 -0.270 0.536 28 T N 2.761 117.272 114.554 -0.072 0.000 2.886 28 T HA 0.861 nan 4.350 nan 0.000 0.292 28 T C -1.851 172.647 174.700 -0.337 0.000 1.012 28 T CA -0.330 61.657 62.100 -0.189 0.000 0.982 28 T CB 2.240 71.020 68.868 -0.147 0.000 1.018 28 T HN 0.582 8.743 8.240 -0.131 0.000 0.451 29 F N 1.455 121.104 119.950 -0.501 0.000 2.588 29 F HA 1.109 nan 4.527 nan 0.000 0.314 29 F C -2.831 172.762 175.800 -0.344 0.000 1.069 29 F CA -2.880 54.832 58.000 -0.481 0.000 0.931 29 F CB 3.260 41.889 39.000 -0.619 0.000 1.260 29 F HN 0.472 8.415 8.300 -0.595 0.000 0.465 30 I N 0.201 120.705 120.570 -0.111 0.000 2.436 30 I HA 0.687 nan 4.170 nan 0.000 0.289 30 I C -2.263 173.822 176.117 -0.052 0.000 1.010 30 I CA -0.910 60.297 61.300 -0.155 0.000 1.098 30 I CB 2.177 40.094 38.000 -0.137 0.000 1.266 30 I HN 0.250 8.458 8.210 -0.004 0.000 0.434 31 V N 8.199 128.077 119.914 -0.059 0.000 2.760 31 V HA 0.660 nan 4.120 nan 0.000 0.309 31 V C -2.185 173.862 176.094 -0.078 0.000 1.077 31 V CA -1.742 60.522 62.300 -0.060 0.000 0.910 31 V CB 4.526 36.318 31.823 -0.052 0.000 1.008 31 V HN 0.269 8.401 8.190 -0.095 0.000 0.424 32 T N 9.896 124.404 114.554 -0.077 0.000 2.771 32 T HA 0.597 nan 4.350 nan 0.000 0.281 32 T C -1.712 172.944 174.700 -0.073 0.000 0.982 32 T CA -1.319 60.738 62.100 -0.071 0.000 0.978 32 T CB 1.332 70.172 68.868 -0.047 0.000 0.930 32 T HN 0.676 8.873 8.240 -0.072 0.000 0.447 33 A N 7.591 130.344 122.820 -0.111 0.000 2.279 33 A HA 0.597 nan 4.320 nan 0.000 0.306 33 A C -0.835 176.770 177.584 0.035 0.000 1.300 33 A CA -1.564 50.402 52.037 -0.118 0.000 0.925 33 A CB 0.646 19.375 19.000 -0.453 0.000 1.152 33 A HN 0.107 8.183 8.150 -0.124 0.000 0.544 34 G N 1.054 109.939 108.800 0.142 0.000 2.562 34 G HA2 0.021 nan 3.960 nan 0.000 0.275 34 G HA3 0.021 nan 3.960 nan 0.000 0.275 34 G C -0.205 174.795 174.900 0.168 0.000 1.196 34 G CA -1.215 43.953 45.100 0.114 0.000 0.908 34 G HN 0.421 8.707 8.290 0.181 0.113 0.524 35 A N 0.121 122.997 122.820 0.093 0.000 1.933 35 A HA -0.100 nan 4.320 nan 0.000 0.218 35 A C 0.518 178.126 177.584 0.040 0.000 1.175 35 A CA 2.437 54.521 52.037 0.079 0.000 0.628 35 A CB -0.221 18.803 19.000 0.041 0.000 0.814 35 A HN 0.474 8.661 8.150 0.062 0.000 0.444 36 D N -2.877 117.527 120.400 0.006 0.000 3.071 36 D HA 0.081 nan 4.640 nan 0.000 0.259 36 D C -0.016 176.206 176.300 -0.129 0.000 1.331 36 D CA -0.250 53.717 54.000 -0.055 0.000 0.861 36 D CB -0.660 40.121 40.800 -0.033 0.000 1.059 36 D HN -0.222 8.162 8.370 0.024 0.000 0.486 37 G N -0.644 107.994 108.800 -0.270 0.000 2.175 37 G HA2 -0.400 nan 3.960 nan 0.000 0.244 37 G HA3 -0.400 nan 3.960 nan 0.000 0.244 37 G C -1.884 172.945 174.900 -0.119 0.000 0.982 37 G CA 0.244 45.041 45.100 -0.505 0.000 0.641 37 G HN -0.478 7.613 8.290 -0.229 0.062 0.527 38 A N -0.777 122.091 122.820 0.080 0.000 2.354 38 A HA 0.555 nan 4.320 nan 0.000 0.269 38 A C -1.602 176.104 177.584 0.204 0.000 1.109 38 A CA -0.739 51.370 52.037 0.120 0.000 0.800 38 A CB 1.053 20.093 19.000 0.067 0.000 1.045 38 A HN -0.369 7.786 8.150 0.081 0.043 0.489 39 L N 3.139 124.442 121.223 0.133 0.000 2.325 39 L HA 0.689 nan 4.340 nan 0.000 0.281 39 L C -1.222 175.645 176.870 -0.004 0.000 1.004 39 L CA -1.084 53.786 54.840 0.049 0.000 0.823 39 L CB 2.235 44.319 42.059 0.042 0.000 1.236 39 L HN 0.025 8.323 8.230 0.114 0.000 0.415 40 T N 1.343 115.876 114.554 -0.035 0.000 2.906 40 T HA 0.806 nan 4.350 nan 0.000 0.295 40 T C -1.465 173.193 174.700 -0.070 0.000 1.061 40 T CA -2.161 59.912 62.100 -0.044 0.000 1.000 40 T CB 3.725 72.582 68.868 -0.020 0.000 1.103 40 T HN 0.464 8.679 8.240 -0.041 0.000 0.486 41 G N 0.663 109.420 108.800 -0.071 0.000 2.399 41 G HA2 0.468 nan 3.960 nan 0.000 0.256 41 G HA3 0.468 nan 3.960 nan 0.000 0.256 41 G C -2.672 172.203 174.900 -0.042 0.000 1.236 41 G CA 1.149 46.211 45.100 -0.063 0.000 0.914 41 G HN -0.215 8.038 8.290 -0.061 0.000 0.482 42 T N -2.950 111.592 114.554 -0.019 0.000 2.900 42 T HA 0.784 nan 4.350 nan 0.000 0.303 42 T C -2.663 172.094 174.700 0.096 0.000 1.142 42 T CA -1.657 60.465 62.100 0.037 0.000 1.007 42 T CB 3.540 72.426 68.868 0.030 0.000 1.156 42 T HN 0.140 8.366 8.240 -0.023 0.000 0.490 43 Y N 1.721 122.053 120.300 0.053 0.000 2.364 43 Y HA 0.489 nan 4.550 nan 0.000 0.340 43 Y C -2.467 173.585 175.900 0.253 0.000 0.975 43 Y CA -2.069 56.108 58.100 0.129 0.000 1.089 43 Y CB 3.121 41.627 38.460 0.077 0.000 1.192 43 Y HN 0.628 9.084 8.280 0.294 0.000 0.454 44 E N 6.302 126.577 120.200 0.124 0.000 2.165 44 E HA 0.464 nan 4.350 nan 0.000 0.266 44 E C 0.491 177.235 176.600 0.239 0.000 0.889 44 E CA -1.801 54.732 56.400 0.221 0.000 0.756 44 E CB 2.311 32.066 29.700 0.092 0.000 1.131 44 E HN 0.898 9.161 8.360 -0.162 0.000 0.411 45 S N 5.948 121.902 115.700 0.423 0.000 2.402 45 S HA -0.244 nan 4.470 nan 0.000 0.229 45 S C -0.411 174.313 174.600 0.208 0.000 1.021 45 S CA 2.326 60.745 58.200 0.365 0.000 0.974 45 S CB 0.344 63.736 63.200 0.320 0.000 0.800 45 S HN 0.120 8.745 8.310 0.526 0.000 0.484 46 A N -0.035 122.882 122.820 0.163 0.000 2.374 46 A HA 0.264 nan 4.320 nan 0.000 0.305 46 A C -0.297 177.340 177.584 0.087 0.000 1.053 46 A CA -0.831 51.270 52.037 0.107 0.000 0.726 46 A CB 2.203 21.251 19.000 0.080 0.000 1.229 46 A HN -0.835 7.402 8.150 0.182 0.023 0.431 47 V N -0.114 119.847 119.914 0.079 0.000 3.380 47 V HA -0.283 nan 4.120 nan 0.000 0.268 47 V C 1.010 177.128 176.094 0.040 0.000 1.168 47 V CA 2.175 64.515 62.300 0.066 0.000 1.156 47 V CB -1.479 30.402 31.823 0.096 0.000 0.785 47 V HN 0.983 9.224 8.190 0.085 0.000 0.487 48 G N 1.560 110.379 108.800 0.031 0.000 2.505 48 G HA2 -0.241 nan 3.960 nan 0.000 0.214 48 G HA3 -0.241 nan 3.960 nan 0.000 0.214 48 G C 0.032 174.930 174.900 -0.003 0.000 1.237 48 G CA 0.642 45.750 45.100 0.012 0.000 0.802 48 G HN 0.150 8.417 8.290 0.039 0.047 0.549 49 N N 0.726 119.419 118.700 -0.011 0.000 2.479 49 N HA 0.033 nan 4.740 nan 0.000 0.285 49 N C 0.132 175.595 175.510 -0.077 0.000 1.075 49 N CA -1.516 51.503 53.050 -0.051 0.000 0.967 49 N CB 0.919 39.360 38.487 -0.076 0.000 1.137 49 N HN -0.422 7.962 8.380 0.006 0.000 0.472 50 A N 0.914 123.671 122.820 -0.105 0.000 2.263 50 A HA -0.196 nan 4.320 nan 0.000 0.205 50 A C -0.122 177.330 177.584 -0.220 0.000 1.226 50 A CA 1.724 53.691 52.037 -0.117 0.000 0.810 50 A CB -0.378 18.574 19.000 -0.080 0.000 0.784 50 A HN 0.593 8.688 8.150 -0.091 0.000 0.486 51 E N -2.620 117.360 120.200 -0.366 0.000 3.079 51 E HA 0.101 nan 4.350 nan 0.000 0.329 51 E C -1.004 175.441 176.600 -0.259 0.000 1.166 51 E CA 0.095 56.283 56.400 -0.355 0.000 0.876 51 E CB 0.529 29.976 29.700 -0.422 0.000 1.479 51 E HN -0.326 7.776 8.360 -0.429 0.000 0.384 52 S N -1.038 114.607 115.700 -0.092 0.000 2.660 52 S HA 0.036 nan 4.470 nan 0.000 0.227 52 S C 0.412 175.089 174.600 0.128 0.000 0.948 52 S CA 0.309 58.584 58.200 0.126 0.000 0.948 52 S CB 0.625 63.931 63.200 0.177 0.000 0.779 52 S HN 0.207 8.363 8.310 -0.084 0.104 0.487 53 R N 1.589 122.006 120.500 -0.138 0.000 2.254 53 R HA 0.290 nan 4.340 nan 0.000 0.318 53 R C -1.224 174.859 176.300 -0.362 0.000 1.031 53 R CA 0.154 56.203 56.100 -0.085 0.000 0.905 53 R CB 1.132 31.395 30.300 -0.061 0.000 1.050 53 R HN -0.489 7.581 8.270 -0.193 0.085 0.456 54 Y N 0.842 121.232 120.300 0.151 0.000 2.477 54 Y HA 0.180 nan 4.550 nan 0.000 0.347 54 Y C -0.694 175.216 175.900 0.018 0.000 0.981 54 Y CA -1.657 56.491 58.100 0.080 0.000 1.033 54 Y CB 3.484 41.972 38.460 0.046 0.000 1.245 54 Y HN 0.269 8.758 8.280 0.349 0.000 0.455 55 V N 2.879 122.859 119.914 0.109 0.000 2.655 55 V HA 0.078 nan 4.120 nan 0.000 0.300 55 V C -0.947 175.147 176.094 0.001 0.000 1.044 55 V CA 1.616 63.938 62.300 0.037 0.000 1.095 55 V CB -1.076 30.756 31.823 0.015 0.000 0.952 55 V HN 0.786 9.045 8.190 0.116 0.000 0.485 56 L N 5.176 126.384 121.223 -0.025 0.000 2.342 56 L HA 0.929 nan 4.340 nan 0.000 0.271 56 L C -1.735 175.109 176.870 -0.044 0.000 1.008 56 L CA -1.594 53.212 54.840 -0.056 0.000 0.818 56 L CB 3.016 44.971 42.059 -0.174 0.000 1.296 56 L HN 0.107 8.227 8.230 -0.024 0.095 0.427 57 T N 3.591 118.149 114.554 0.006 0.000 2.933 57 T HA 0.726 nan 4.350 nan 0.000 0.305 57 T C -1.687 173.066 174.700 0.088 0.000 1.092 57 T CA -0.800 61.313 62.100 0.023 0.000 1.008 57 T CB 3.086 71.963 68.868 0.015 0.000 1.102 57 T HN -0.065 8.203 8.240 0.045 0.000 0.469 58 G N 3.799 112.655 108.800 0.093 0.000 2.561 58 G HA2 0.712 nan 3.960 nan 0.000 0.310 58 G HA3 0.712 nan 3.960 nan 0.000 0.310 58 G C -2.982 171.994 174.900 0.128 0.000 1.292 58 G CA 0.710 45.898 45.100 0.146 0.000 0.811 58 G HN 0.138 8.465 8.290 0.061 0.000 0.482 59 R N -2.633 117.961 120.500 0.155 0.000 2.698 59 R HA 0.964 nan 4.340 nan 0.000 0.275 59 R C -2.016 174.416 176.300 0.220 0.000 1.001 59 R CA -2.045 54.137 56.100 0.137 0.000 0.896 59 R CB 4.788 35.120 30.300 0.054 0.000 1.218 59 R HN 0.275 8.655 8.270 0.184 0.000 0.462 60 Y N -1.571 118.752 120.300 0.038 0.000 2.576 60 Y HA 0.721 nan 4.550 nan 0.000 0.346 60 Y C -1.554 174.369 175.900 0.038 0.000 1.018 60 Y CA -2.912 55.215 58.100 0.044 0.000 1.050 60 Y CB 2.384 40.862 38.460 0.030 0.000 1.280 60 Y HN 0.293 8.573 8.280 0.001 0.000 0.474 61 D N 2.021 122.458 120.400 0.062 0.000 2.477 61 D HA 0.171 nan 4.640 nan 0.000 0.239 61 D C -0.893 175.436 176.300 0.049 0.000 1.102 61 D CA -1.526 52.455 54.000 -0.032 0.000 0.901 61 D CB -0.151 40.663 40.800 0.023 0.000 1.026 61 D HN 0.171 8.671 8.370 0.217 0.000 0.515 62 S N 3.204 118.874 115.700 -0.050 0.000 2.537 62 S HA -0.084 nan 4.470 nan 0.000 0.286 62 S C -1.167 173.465 174.600 0.054 0.000 1.299 62 S CA 0.764 59.010 58.200 0.078 0.000 1.067 62 S CB 0.363 63.575 63.200 0.021 0.000 0.864 62 S HN 0.126 8.261 8.310 -0.291 0.000 0.494 63 A N 6.527 129.398 122.820 0.084 0.000 2.574 63 A HA 0.279 nan 4.320 nan 0.000 0.297 63 A C -2.881 174.742 177.584 0.064 0.000 1.062 63 A CA -1.545 50.527 52.037 0.059 0.000 0.686 63 A CB 0.895 19.928 19.000 0.055 0.000 1.285 63 A HN 0.119 8.341 8.150 0.120 0.000 0.403 64 P HA 0.003 nan 4.420 nan 0.000 0.266 64 P C -1.512 175.816 177.300 0.046 0.000 1.215 64 P CA 0.113 63.241 63.100 0.047 0.000 0.763 64 P CB 0.271 31.992 31.700 0.035 0.000 0.806 65 A N 2.957 125.807 122.820 0.050 0.000 2.342 65 A HA 0.276 nan 4.320 nan 0.000 0.323 65 A C -0.359 177.247 177.584 0.037 0.000 1.125 65 A CA -0.116 51.948 52.037 0.045 0.000 0.785 65 A CB 2.263 21.295 19.000 0.053 0.000 1.221 65 A HN 0.193 8.375 8.150 0.053 0.000 0.463 66 T N -0.943 113.629 114.554 0.030 0.000 3.145 66 T HA 0.110 nan 4.350 nan 0.000 0.281 66 T C -0.508 174.205 174.700 0.022 0.000 1.003 66 T CA -0.053 62.062 62.100 0.025 0.000 0.901 66 T CB -0.227 68.654 68.868 0.022 0.000 1.112 66 T HN 0.550 8.807 8.240 0.029 0.000 0.535 67 D N -1.891 118.523 120.400 0.023 0.000 2.530 67 D HA 0.150 nan 4.640 nan 0.000 0.253 67 D C 0.880 177.190 176.300 0.018 0.000 1.338 67 D CA -0.311 53.700 54.000 0.019 0.000 0.806 67 D CB 0.316 41.126 40.800 0.018 0.000 1.160 67 D HN 0.120 8.444 8.370 0.026 0.062 0.514 68 G N 1.167 109.979 108.800 0.020 0.000 2.160 68 G HA2 -0.340 nan 3.960 nan 0.000 0.251 68 G HA3 -0.340 nan 3.960 nan 0.000 0.251 68 G C -0.331 174.576 174.900 0.012 0.000 1.008 68 G CA -0.204 44.905 45.100 0.014 0.000 0.724 68 G HN 0.170 8.473 8.290 0.023 0.000 0.514 69 S N 1.750 117.464 115.700 0.022 0.000 2.563 69 S HA -0.143 nan 4.470 nan 0.000 0.284 69 S C 0.622 175.239 174.600 0.029 0.000 1.331 69 S CA 0.658 58.874 58.200 0.028 0.000 1.047 69 S CB 0.515 63.738 63.200 0.038 0.000 0.859 69 S HN -0.344 8.085 8.310 0.026 -0.103 0.514 70 G N 1.582 110.399 108.800 0.029 0.000 2.636 70 G HA2 0.013 nan 3.960 nan 0.000 0.246 70 G HA3 0.013 nan 3.960 nan 0.000 0.246 70 G C -0.996 173.964 174.900 0.101 0.000 1.216 70 G CA -0.365 44.758 45.100 0.040 0.000 0.854 70 G HN 0.099 8.406 8.290 0.028 0.000 0.572 71 T N 4.298 118.954 114.554 0.171 0.000 2.738 71 T HA 0.150 nan 4.350 nan 0.000 0.298 71 T C -0.701 174.125 174.700 0.210 0.000 0.962 71 T CA 0.093 62.330 62.100 0.228 0.000 0.972 71 T CB 0.616 69.693 68.868 0.349 0.000 0.928 71 T HN 0.071 8.418 8.240 0.178 0.000 0.474 72 A N 7.758 130.677 122.820 0.165 0.000 2.477 72 A HA 0.683 nan 4.320 nan 0.000 0.246 72 A C -1.845 175.849 177.584 0.183 0.000 1.078 72 A CA 0.157 52.282 52.037 0.146 0.000 0.770 72 A CB 0.482 19.543 19.000 0.102 0.000 1.011 72 A HN 0.636 8.873 8.150 0.145 0.000 0.494 73 L N -3.240 118.091 121.223 0.180 0.000 2.630 73 L HA 1.087 nan 4.340 nan 0.000 0.258 73 L C -1.709 175.267 176.870 0.176 0.000 1.072 73 L CA -1.645 53.324 54.840 0.214 0.000 0.885 73 L CB 3.471 45.683 42.059 0.255 0.000 1.502 73 L HN 0.512 8.835 8.230 0.156 0.000 0.406 74 G N -3.697 105.224 108.800 0.202 0.000 2.673 74 G HA2 0.765 nan 3.960 nan 0.000 0.292 74 G HA3 0.765 nan 3.960 nan 0.000 0.292 74 G C -3.332 171.720 174.900 0.253 0.000 1.450 74 G CA 0.644 45.820 45.100 0.127 0.000 0.837 74 G HN -0.059 8.374 8.290 0.239 0.000 0.505 75 W N -2.195 119.129 121.300 0.039 0.000 3.074 75 W HA 0.794 nan 4.660 nan 0.000 0.332 75 W C -2.524 174.043 176.519 0.080 0.000 1.253 75 W CA -1.901 55.436 57.345 -0.013 0.000 1.180 75 W CB 1.612 30.963 29.460 -0.181 0.000 1.445 75 W HN 0.162 8.244 8.180 -0.164 0.000 0.573 76 T N 0.990 115.684 114.554 0.233 0.000 2.863 76 T HA 0.694 nan 4.350 nan 0.000 0.285 76 T C -1.829 172.925 174.700 0.089 0.000 1.009 76 T CA -0.464 61.702 62.100 0.110 0.000 0.989 76 T CB 2.120 70.998 68.868 0.016 0.000 1.004 76 T HN 0.416 8.803 8.240 0.245 0.000 0.455 77 V N 3.730 123.601 119.914 -0.072 0.000 2.444 77 V HA 0.604 nan 4.120 nan 0.000 0.294 77 V C -1.764 173.927 176.094 -0.672 0.000 1.022 77 V CA -1.105 60.943 62.300 -0.420 0.000 0.850 77 V CB 2.560 33.905 31.823 -0.797 0.000 0.992 77 V HN 0.606 8.753 8.190 -0.072 0.000 0.426 78 A N 5.796 128.344 122.820 -0.453 0.000 2.328 78 A HA 0.440 nan 4.320 nan 0.000 0.284 78 A C -0.121 177.221 177.584 -0.402 0.000 1.160 78 A CA -1.517 50.300 52.037 -0.368 0.000 0.818 78 A CB 1.011 19.926 19.000 -0.142 0.000 1.087 78 A HN 0.543 8.516 8.150 -0.295 0.000 0.504 79 W N 5.247 126.485 121.300 -0.103 0.000 1.496 79 W HA -0.036 nan 4.660 nan 0.000 0.422 79 W C -1.562 174.987 176.519 0.050 0.000 0.638 79 W CA -1.376 55.842 57.345 -0.212 0.000 2.105 79 W CB -0.493 28.791 29.460 -0.293 0.000 1.639 79 W HN 0.602 8.746 8.180 -0.059 0.000 0.304 80 K N 1.262 121.871 120.400 0.349 0.000 2.507 80 K HA 0.533 nan 4.320 nan 0.000 0.251 80 K C -2.095 174.690 176.600 0.309 0.000 0.943 80 K CA -0.793 55.670 56.287 0.293 0.000 0.794 80 K CB 2.560 35.122 32.500 0.103 0.000 1.188 80 K HN -0.354 8.007 8.250 0.303 0.071 0.428 81 N N 4.083 122.918 118.700 0.226 0.000 3.506 81 N HA 0.365 nan 4.740 nan 0.000 0.331 81 N C 0.874 176.415 175.510 0.052 0.000 1.631 81 N CA -0.887 52.203 53.050 0.066 0.000 0.786 81 N CB 1.084 39.483 38.487 -0.147 0.000 2.023 81 N HN 0.661 9.194 8.380 0.255 0.000 0.621 82 N N -0.698 118.011 118.700 0.015 0.000 2.515 82 N HA 0.011 nan 4.740 nan 0.000 0.185 82 N C 0.209 175.500 175.510 -0.366 0.000 1.109 82 N CA 1.626 54.567 53.050 -0.182 0.000 0.903 82 N CB 0.174 38.468 38.487 -0.322 0.000 0.969 82 N HN 0.036 8.643 8.380 0.052 -0.195 0.450 83 Y N -3.379 116.922 120.300 0.003 0.000 2.426 83 Y HA 0.125 nan 4.550 nan 0.000 0.249 83 Y C -0.980 174.959 175.900 0.064 0.000 1.103 83 Y CA 0.379 58.494 58.100 0.025 0.000 1.256 83 Y CB 1.868 40.337 38.460 0.014 0.000 1.208 83 Y HN -0.191 8.568 8.280 0.273 -0.316 0.519 84 R N -0.791 119.847 120.500 0.230 0.000 2.579 84 R HA 0.166 nan 4.340 nan 0.000 0.260 84 R C -2.796 173.634 176.300 0.216 0.000 1.103 84 R CA 0.006 56.247 56.100 0.235 0.000 0.942 84 R CB 3.313 33.802 30.300 0.316 0.000 1.251 84 R HN -0.581 7.912 8.270 0.202 -0.101 0.450 85 N N 4.269 123.061 118.700 0.153 0.000 2.609 85 N HA 0.324 nan 4.740 nan 0.000 0.268 85 N C -0.472 175.086 175.510 0.079 0.000 1.106 85 N CA -0.222 52.865 53.050 0.062 0.000 0.823 85 N CB 1.034 39.478 38.487 -0.071 0.000 1.263 85 N HN 0.457 8.929 8.380 0.154 0.000 0.533 86 A N 4.669 127.576 122.820 0.146 0.000 2.278 86 A HA 0.108 nan 4.320 nan 0.000 0.212 86 A C -0.002 177.733 177.584 0.251 0.000 1.213 86 A CA -0.226 51.930 52.037 0.198 0.000 0.840 86 A CB 0.042 19.098 19.000 0.094 0.000 0.866 86 A HN 0.949 9.211 8.150 0.186 0.000 0.489 87 H N -1.925 117.191 119.070 0.078 0.000 2.692 87 H HA -0.466 nan 4.556 nan 0.000 0.316 87 H C -1.867 173.490 175.328 0.048 0.000 1.176 87 H CA 0.972 57.050 56.048 0.050 0.000 1.142 87 H CB -2.846 26.930 29.762 0.022 0.000 1.475 87 H HN -0.261 8.089 8.280 -0.138 -0.152 0.423 88 S N -5.175 110.615 115.700 0.150 0.000 2.611 88 S HA 0.823 nan 4.470 nan 0.000 0.268 88 S C -2.712 172.008 174.600 0.200 0.000 1.156 88 S CA -0.522 57.773 58.200 0.159 0.000 0.817 88 S CB 4.221 67.509 63.200 0.147 0.000 1.122 88 S HN -0.396 7.997 8.310 0.138 0.000 0.466 89 A N -1.799 121.100 122.820 0.133 0.000 2.520 89 A HA 0.712 nan 4.320 nan 0.000 0.298 89 A C -2.468 175.104 177.584 -0.019 0.000 1.051 89 A CA -0.247 51.769 52.037 -0.036 0.000 0.690 89 A CB 3.546 22.498 19.000 -0.080 0.000 1.281 89 A HN 0.389 8.603 8.150 0.106 0.000 0.402 90 T N 3.395 117.870 114.554 -0.132 0.000 2.855 90 T HA 0.773 nan 4.350 nan 0.000 0.281 90 T C -1.022 173.474 174.700 -0.340 0.000 1.007 90 T CA -1.036 60.887 62.100 -0.296 0.000 1.009 90 T CB 2.105 70.634 68.868 -0.564 0.000 0.983 90 T HN 0.450 8.497 8.240 -0.321 0.000 0.455 91 T N 0.968 115.331 114.554 -0.318 0.000 2.823 91 T HA 0.767 nan 4.350 nan 0.000 0.279 91 T C -1.219 173.303 174.700 -0.297 0.000 0.998 91 T CA -2.608 59.368 62.100 -0.207 0.000 0.994 91 T CB 1.628 70.433 68.868 -0.106 0.000 0.960 91 T HN 0.332 8.404 8.240 -0.281 0.000 0.448 92 W N 2.824 123.803 121.300 -0.537 0.000 2.529 92 W HA 0.607 nan 4.660 nan 0.000 0.321 92 W C -1.542 174.687 176.519 -0.484 0.000 1.047 92 W CA -1.565 55.432 57.345 -0.580 0.000 1.216 92 W CB 2.820 31.527 29.460 -1.255 0.000 1.357 92 W HN 0.571 8.639 8.180 -0.185 0.000 0.489 93 S N 1.942 117.618 115.700 -0.040 0.000 2.561 93 S HA 0.787 nan 4.470 nan 0.000 0.303 93 S C -1.337 173.290 174.600 0.046 0.000 1.110 93 S CA -1.337 56.858 58.200 -0.009 0.000 1.034 93 S CB 1.454 64.651 63.200 -0.005 0.000 1.010 93 S HN 0.580 8.900 8.310 0.016 0.000 0.482 94 G N 3.525 112.371 108.800 0.077 0.000 2.435 94 G HA2 0.517 nan 3.960 nan 0.000 0.296 94 G HA3 0.517 nan 3.960 nan 0.000 0.296 94 G C -3.612 171.370 174.900 0.136 0.000 1.240 94 G CA 0.957 46.126 45.100 0.116 0.000 0.872 94 G HN 0.375 8.713 8.290 0.079 0.000 0.480 95 Q N -2.897 116.993 119.800 0.151 0.000 2.345 95 Q HA 0.705 nan 4.340 nan 0.000 0.275 95 Q C -2.286 173.818 176.000 0.173 0.000 1.063 95 Q CA -2.110 53.788 55.803 0.157 0.000 0.819 95 Q CB 4.363 33.169 28.738 0.113 0.000 1.356 95 Q HN 0.043 8.407 8.270 0.156 0.000 0.418 96 Y N 3.464 123.795 120.300 0.053 0.000 2.335 96 Y HA 0.335 nan 4.550 nan 0.000 0.331 96 Y C -2.394 173.543 175.900 0.062 0.000 1.094 96 Y CA -0.444 57.669 58.100 0.020 0.000 1.253 96 Y CB 1.068 39.517 38.460 -0.018 0.000 1.203 96 Y HN 0.462 8.921 8.280 0.298 0.000 0.508 97 V N 9.314 128.880 119.914 -0.581 0.000 2.444 97 V HA 0.367 nan 4.120 nan 0.000 0.294 97 V C -1.056 174.588 176.094 -0.750 0.000 1.022 97 V CA -0.889 61.093 62.300 -0.529 0.000 0.850 97 V CB 2.289 34.008 31.823 -0.173 0.000 0.992 97 V HN 0.406 8.374 8.190 -0.370 0.000 0.426 98 G N 3.064 111.439 108.800 -0.709 0.000 2.510 98 G HA2 0.554 nan 3.960 nan 0.000 0.280 98 G HA3 0.554 nan 3.960 nan 0.000 0.280 98 G C -0.921 173.939 174.900 -0.067 0.000 1.386 98 G CA -1.348 43.565 45.100 -0.313 0.000 1.047 98 G HN 0.287 8.273 8.290 -0.507 0.000 0.527 99 G N -1.891 106.927 108.800 0.030 0.000 2.526 99 G HA2 -0.251 nan 3.960 nan 0.000 0.250 99 G HA3 -0.251 nan 3.960 nan 0.000 0.250 99 G C 0.509 175.433 174.900 0.041 0.000 1.289 99 G CA -0.672 44.446 45.100 0.030 0.000 0.947 99 G HN -0.083 8.260 8.290 0.088 0.000 0.517 100 A N 1.271 124.108 122.820 0.029 0.000 2.015 100 A HA -0.092 nan 4.320 nan 0.000 0.219 100 A C 0.024 177.627 177.584 0.032 0.000 1.163 100 A CA 1.981 54.033 52.037 0.025 0.000 0.646 100 A CB -0.058 18.953 19.000 0.018 0.000 0.806 100 A HN 0.475 8.639 8.150 0.023 0.000 0.448 101 E N -1.376 118.848 120.200 0.040 0.000 3.167 101 E HA 0.167 nan 4.350 nan 0.000 0.212 101 E C -1.315 175.338 176.600 0.089 0.000 1.143 101 E CA -2.495 53.941 56.400 0.061 0.000 1.002 101 E CB -0.516 29.216 29.700 0.054 0.000 1.315 101 E HN -0.133 8.247 8.360 0.033 0.000 0.422 102 A N 3.454 126.345 122.820 0.119 0.000 2.565 102 A HA -0.064 nan 4.320 nan 0.000 0.237 102 A C -1.229 176.562 177.584 0.345 0.000 1.053 102 A CA 1.187 53.346 52.037 0.204 0.000 0.755 102 A CB 0.328 19.527 19.000 0.330 0.000 0.980 102 A HN 0.006 8.215 8.150 0.099 0.000 0.506 103 R N -0.958 119.724 120.500 0.303 0.000 2.734 103 R HA 0.674 nan 4.340 nan 0.000 0.271 103 R C -2.494 173.928 176.300 0.204 0.000 1.021 103 R CA -1.832 54.489 56.100 0.368 0.000 0.893 103 R CB 3.130 33.582 30.300 0.253 0.000 1.244 103 R HN 0.361 8.701 8.270 0.117 0.000 0.464 104 I N 0.631 121.317 120.570 0.193 0.000 2.389 104 I HA 0.381 nan 4.170 nan 0.000 0.288 104 I C -1.862 174.449 176.117 0.322 0.000 0.999 104 I CA -1.218 60.187 61.300 0.175 0.000 1.129 104 I CB 1.675 39.685 38.000 0.018 0.000 1.288 104 I HN 0.307 8.712 8.210 0.325 0.000 0.444 105 N N 8.686 127.534 118.700 0.246 0.000 2.421 105 N HA 0.629 nan 4.740 nan 0.000 0.285 105 N C -1.624 174.040 175.510 0.257 0.000 1.027 105 N CA -0.215 52.980 53.050 0.241 0.000 0.918 105 N CB 2.273 40.852 38.487 0.153 0.000 1.152 105 N HN 0.105 8.600 8.380 0.192 0.000 0.485 106 T N -0.710 114.030 114.554 0.310 0.000 2.896 106 T HA 0.694 nan 4.350 nan 0.000 0.297 106 T C -1.240 173.608 174.700 0.247 0.000 1.108 106 T CA -2.023 60.260 62.100 0.305 0.000 1.004 106 T CB 3.135 72.296 68.868 0.487 0.000 1.159 106 T HN 0.594 9.028 8.240 0.324 0.000 0.499 107 Q N 1.161 121.045 119.800 0.140 0.000 2.301 107 Q HA 0.864 nan 4.340 nan 0.000 0.267 107 Q C -1.328 174.670 176.000 -0.003 0.000 1.035 107 Q CA -1.435 54.374 55.803 0.009 0.000 0.856 107 Q CB 4.137 32.846 28.738 -0.048 0.000 1.337 107 Q HN 0.341 8.679 8.270 0.113 0.000 0.450 108 W N -2.269 118.945 121.300 -0.142 0.000 2.950 108 W HA 0.871 nan 4.660 nan 0.000 0.340 108 W C -2.591 173.753 176.519 -0.292 0.000 1.139 108 W CA -2.310 54.811 57.345 -0.374 0.000 1.188 108 W CB 3.289 32.273 29.460 -0.794 0.000 1.426 108 W HN 0.869 8.696 8.180 -0.589 0.000 0.531 109 L N 0.521 121.783 121.223 0.066 0.000 2.376 109 L HA 0.641 nan 4.340 nan 0.000 0.275 109 L C -2.098 174.815 176.870 0.071 0.000 0.987 109 L CA -1.131 53.748 54.840 0.064 0.000 0.828 109 L CB 1.880 43.922 42.059 -0.029 0.000 1.249 109 L HN 0.381 8.573 8.230 -0.063 0.000 0.409 110 L N 6.155 127.472 121.223 0.156 0.000 2.298 110 L HA 0.678 nan 4.340 nan 0.000 0.284 110 L C -2.052 174.832 176.870 0.022 0.000 1.013 110 L CA -1.371 53.485 54.840 0.026 0.000 0.824 110 L CB 2.676 44.709 42.059 -0.043 0.000 1.221 110 L HN 0.502 8.880 8.230 0.247 0.000 0.418 111 T N 10.401 124.957 114.554 0.004 0.000 2.797 111 T HA 0.512 nan 4.350 nan 0.000 0.279 111 T C -0.988 173.717 174.700 0.008 0.000 0.991 111 T CA -0.818 61.281 62.100 -0.002 0.000 0.979 111 T CB 1.592 70.455 68.868 -0.009 0.000 0.943 111 T HN 0.788 9.029 8.240 0.001 0.000 0.444 112 S N 6.155 121.849 115.700 -0.010 0.000 2.525 112 S HA 0.477 nan 4.470 nan 0.000 0.290 112 S C -0.089 174.508 174.600 -0.005 0.000 1.152 112 S CA -0.358 57.842 58.200 0.001 0.000 1.072 112 S CB 1.771 64.953 63.200 -0.029 0.000 1.027 112 S HN 0.245 8.538 8.310 -0.029 0.000 0.500 113 G N 3.952 112.768 108.800 0.026 0.000 2.313 113 G HA2 -0.094 nan 3.960 nan 0.000 0.250 113 G HA3 -0.094 nan 3.960 nan 0.000 0.250 113 G C -0.502 174.384 174.900 -0.023 0.000 1.281 113 G CA 0.288 45.397 45.100 0.015 0.000 0.917 113 G HN -0.075 8.254 8.290 0.065 0.000 0.501 114 T N -1.511 113.016 114.554 -0.045 0.000 2.888 114 T HA 0.257 nan 4.350 nan 0.000 0.288 114 T C -0.173 174.494 174.700 -0.056 0.000 1.063 114 T CA -2.053 60.001 62.100 -0.076 0.000 1.010 114 T CB 1.763 70.553 68.868 -0.130 0.000 1.214 114 T HN -0.332 7.886 8.240 -0.037 0.000 0.533 115 T N -2.088 112.430 114.554 -0.060 0.000 2.726 115 T HA 0.129 nan 4.350 nan 0.000 0.294 115 T C 1.488 176.167 174.700 -0.034 0.000 1.013 115 T CA -0.827 61.250 62.100 -0.037 0.000 0.996 115 T CB 1.063 69.912 68.868 -0.031 0.000 1.016 115 T HN -0.087 8.107 8.240 -0.076 0.000 0.529 116 E N 0.539 120.732 120.200 -0.011 0.000 2.208 116 E HA -0.159 nan 4.350 nan 0.000 0.193 116 E C 2.387 179.002 176.600 0.024 0.000 0.988 116 E CA 2.402 58.804 56.400 0.004 0.000 0.828 116 E CB -0.613 29.095 29.700 0.014 0.000 0.763 116 E HN 0.530 8.886 8.360 -0.006 0.000 0.478 117 A N 0.363 123.200 122.820 0.028 0.000 1.940 117 A HA -0.192 nan 4.320 nan 0.000 0.219 117 A C 1.235 178.859 177.584 0.067 0.000 1.176 117 A CA 2.679 54.758 52.037 0.071 0.000 0.631 117 A CB -0.466 18.568 19.000 0.057 0.000 0.814 117 A HN 0.210 8.370 8.150 0.016 0.000 0.446 118 N N -3.886 114.768 118.700 -0.077 0.000 2.270 118 N HA 0.083 nan 4.740 nan 0.000 0.198 118 N C 0.637 175.874 175.510 -0.455 0.000 1.117 118 N CA -0.618 52.242 53.050 -0.318 0.000 0.845 118 N CB -0.094 38.227 38.487 -0.277 0.000 0.980 118 N HN -0.568 7.648 8.380 -0.065 0.125 0.486 119 A N 1.188 123.887 122.820 -0.203 0.000 2.019 119 A HA -0.148 nan 4.320 nan 0.000 0.219 119 A C 1.472 178.976 177.584 -0.133 0.000 1.164 119 A CA 3.132 55.088 52.037 -0.135 0.000 0.644 119 A CB -0.831 18.156 19.000 -0.023 0.000 0.805 119 A HN -0.457 7.473 8.150 -0.082 0.170 0.449 120 W N -4.325 116.972 121.300 -0.004 0.000 2.421 120 W HA -0.205 nan 4.660 nan 0.000 0.270 120 W C 0.580 177.095 176.519 -0.006 0.000 1.233 120 W CA 1.188 58.530 57.345 -0.006 0.000 1.226 120 W CB -0.790 28.666 29.460 -0.007 0.000 1.121 120 W HN -0.136 8.007 8.180 -0.033 0.017 0.579 121 K N -1.286 118.614 120.400 -0.834 0.000 2.469 121 K HA 0.177 nan 4.320 nan 0.000 0.201 121 K C 0.688 177.098 176.600 -0.317 0.000 1.028 121 K CA 0.456 56.357 56.287 -0.642 0.000 1.170 121 K CB -0.407 31.368 32.500 -1.208 0.000 0.874 121 K HN -0.599 6.820 8.250 -1.333 0.031 0.507 122 S N -0.012 115.562 115.700 -0.210 0.000 2.470 122 S HA -0.044 nan 4.470 nan 0.000 0.225 122 S C -0.576 173.986 174.600 -0.064 0.000 1.006 122 S CA 2.031 60.153 58.200 -0.131 0.000 0.934 122 S CB 1.554 64.694 63.200 -0.101 0.000 0.778 122 S HN -0.377 7.754 8.310 -0.182 0.070 0.517 123 T N 3.560 118.094 114.554 -0.033 0.000 2.847 123 T HA 0.390 nan 4.350 nan 0.000 0.291 123 T C -0.790 173.917 174.700 0.012 0.000 0.998 123 T CA -0.166 61.932 62.100 -0.004 0.000 0.967 123 T CB 1.382 70.248 68.868 -0.003 0.000 0.954 123 T HN -0.489 7.732 8.240 -0.030 0.000 0.441 124 L N 7.877 129.128 121.223 0.046 0.000 2.379 124 L HA 0.396 nan 4.340 nan 0.000 0.269 124 L C -1.156 175.728 176.870 0.024 0.000 1.084 124 L CA -0.610 54.272 54.840 0.070 0.000 0.802 124 L CB 1.739 43.901 42.059 0.171 0.000 1.175 124 L HN 0.397 8.661 8.230 0.058 0.000 0.448 125 V N 0.737 120.546 119.914 -0.176 0.000 2.735 125 V HA 0.621 nan 4.120 nan 0.000 0.310 125 V C -1.382 174.162 176.094 -0.917 0.000 1.061 125 V CA -1.929 60.094 62.300 -0.462 0.000 0.913 125 V CB 2.852 34.520 31.823 -0.259 0.000 1.005 125 V HN 0.010 8.117 8.190 -0.138 0.000 0.428 126 G N 4.905 112.695 108.800 -1.682 0.000 2.634 126 G HA2 0.390 nan 3.960 nan 0.000 0.309 126 G HA3 0.390 nan 3.960 nan 0.000 0.309 126 G C -3.639 170.477 174.900 -1.306 0.000 1.299 126 G CA 0.246 44.397 45.100 -1.581 0.000 0.798 126 G HN 0.082 7.374 8.290 -1.664 0.000 0.490 127 H N -5.048 113.628 119.070 -0.657 0.000 3.016 127 H HA 0.719 nan 4.556 nan 0.000 0.362 127 H C -1.942 173.509 175.328 0.205 0.000 1.233 127 H CA -1.946 53.984 56.048 -0.197 0.000 1.124 127 H CB 3.585 33.282 29.762 -0.109 0.000 1.850 127 H HN 0.026 7.769 8.280 -0.895 0.000 0.549 128 D N -0.667 119.976 120.400 0.405 0.000 2.756 128 D HA 0.226 nan 4.640 nan 0.000 0.226 128 D C -1.916 174.488 176.300 0.173 0.000 1.186 128 D CA -0.504 53.666 54.000 0.284 0.000 0.845 128 D CB 4.420 45.424 40.800 0.341 0.000 1.610 128 D HN 0.015 8.644 8.370 0.431 0.000 0.465 129 T N 2.835 117.388 114.554 -0.000 0.000 2.824 129 T HA 0.710 nan 4.350 nan 0.000 0.282 129 T C -1.586 173.068 174.700 -0.077 0.000 0.993 129 T CA -0.842 61.299 62.100 0.068 0.000 0.967 129 T CB 1.333 70.279 68.868 0.130 0.000 0.960 129 T HN 0.006 8.218 8.240 -0.048 0.000 0.441 130 F N 4.417 124.562 119.950 0.326 0.000 2.480 130 F HA 0.667 nan 4.527 nan 0.000 0.329 130 F C -0.756 175.321 175.800 0.462 0.000 1.091 130 F CA -1.605 56.623 58.000 0.381 0.000 0.972 130 F CB 2.924 42.150 39.000 0.378 0.000 1.150 130 F HN 0.589 9.203 8.300 0.523 0.000 0.467 131 T N -2.455 112.490 114.554 0.652 0.000 2.864 131 T HA 0.607 nan 4.350 nan 0.000 0.289 131 T C -0.030 174.871 174.700 0.335 0.000 1.082 131 T CA -1.686 60.724 62.100 0.517 0.000 1.009 131 T CB 3.304 72.346 68.868 0.290 0.000 1.234 131 T HN 0.764 9.365 8.240 0.601 0.000 0.526 132 K N -0.192 120.217 120.400 0.014 0.000 2.400 132 K HA 0.176 nan 4.320 nan 0.000 0.194 132 K C -0.478 176.153 176.600 0.051 0.000 1.033 132 K CA 1.478 57.617 56.287 -0.245 0.000 1.021 132 K CB 0.446 32.696 32.500 -0.418 0.000 0.808 132 K HN 0.462 8.751 8.250 0.064 0.000 0.505 133 V N 0.000 119.966 119.914 0.087 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 133 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 133 V HN 0.000 8.199 8.190 0.142 0.076 0.556