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 1a78_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAGVAVTNL NLKPGHCVEI KGSIPPDCKG FAVNLGEDAS NFLLHFNARF DATA SEQUENCE DLHGDVNKIV CNSKEADAWG SEQREEVFPF QQGAEVMVCF EYQTQKIIIK DATA SEQUENCE FSSGDQFSFP VRKVLPSIPF LSLEGLAFKS ITTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 S N -0.165 115.570 115.700 0.059 0.000 2.964 2 S HA 0.515 4.985 4.470 0.000 0.000 0.878 2 S C -0.066 174.583 174.600 0.082 0.000 0.634 2 S CA 0.359 58.596 58.200 0.062 0.000 1.555 2 S CB -1.382 61.851 63.200 0.056 0.000 1.078 2 S HN 2.581 nan 8.310 nan 0.000 0.757 3 A N 3.564 126.431 122.820 0.079 0.000 2.185 3 A HA 1.071 5.391 4.320 0.000 0.000 0.208 3 A C 1.509 179.137 177.584 0.075 0.000 2.237 3 A CA 0.529 52.623 52.037 0.095 0.000 1.587 3 A CB -0.232 18.828 19.000 0.101 0.000 1.091 3 A HN 2.812 nan 8.150 nan 0.000 0.449 4 G N -2.068 106.763 108.800 0.053 0.000 2.302 4 G HA2 0.362 4.322 3.960 0.000 0.000 0.264 4 G HA3 0.362 4.322 3.960 0.000 0.000 0.264 4 G C -0.847 174.038 174.900 -0.024 0.000 1.335 4 G CA -0.227 44.887 45.100 0.023 0.000 0.982 4 G HN 1.063 nan 8.290 nan 0.000 0.473 5 V N 0.984 120.846 119.914 -0.087 0.000 2.763 5 V HA 0.420 4.540 4.120 0.000 0.000 0.306 5 V C 1.024 177.000 176.094 -0.196 0.000 1.059 5 V CA 0.987 63.165 62.300 -0.204 0.000 1.138 5 V CB 0.869 32.421 31.823 -0.452 0.000 0.940 5 V HN 1.900 nan 8.190 nan 0.000 0.489 6 A N 5.257 127.961 122.820 -0.194 0.000 2.343 6 A HA 0.759 5.079 4.320 0.000 0.000 0.308 6 A C -0.963 176.477 177.584 -0.241 0.000 1.092 6 A CA -0.476 51.421 52.037 -0.234 0.000 0.751 6 A CB 1.630 20.622 19.000 -0.012 0.000 1.203 6 A HN 0.590 nan 8.150 nan 0.000 0.452 7 V N 2.485 122.185 119.914 -0.357 0.000 2.459 7 V HA 0.664 4.785 4.120 0.000 0.000 0.295 7 V C 0.122 176.130 176.094 -0.144 0.000 1.029 7 V CA -0.180 61.986 62.300 -0.223 0.000 0.874 7 V CB 1.885 33.579 31.823 -0.216 0.000 0.985 7 V HN 0.995 nan 8.190 nan 0.000 0.438 8 T N 3.311 117.861 114.554 -0.007 0.000 2.924 8 T HA 0.454 4.804 4.350 0.000 0.000 0.291 8 T C 0.383 175.109 174.700 0.044 0.000 1.045 8 T CA -0.556 61.601 62.100 0.096 0.000 1.015 8 T CB 1.167 70.119 68.868 0.140 0.000 1.103 8 T HN 0.652 nan 8.240 nan 0.000 0.496 9 N N 0.017 118.751 118.700 0.057 0.000 2.776 9 N HA -0.133 4.607 4.740 0.000 0.000 0.250 9 N C 0.588 176.105 175.510 0.012 0.000 1.112 9 N CA 0.208 53.276 53.050 0.029 0.000 0.733 9 N CB -0.965 37.533 38.487 0.018 0.000 1.097 9 N HN 0.598 nan 8.380 nan 0.000 0.558 10 L N 1.549 122.776 121.223 0.006 0.000 2.191 10 L HA -0.008 4.332 4.340 0.000 0.000 0.212 10 L C 0.938 177.805 176.870 -0.005 0.000 1.103 10 L CA 2.053 56.885 54.840 -0.012 0.000 0.769 10 L CB -0.522 41.516 42.059 -0.035 0.000 0.908 10 L HN 0.442 nan 8.230 nan 0.000 0.438 11 N N -0.916 117.788 118.700 0.007 0.000 2.699 11 N HA -0.267 4.473 4.740 0.000 0.000 0.256 11 N C -0.599 174.914 175.510 0.007 0.000 0.993 11 N CA 0.647 53.702 53.050 0.008 0.000 0.759 11 N CB -1.183 37.299 38.487 -0.009 0.000 0.906 11 N HN 0.318 nan 8.380 nan 0.000 0.541 12 L N 0.941 122.187 121.223 0.040 0.000 2.315 12 L HA 0.336 4.676 4.340 0.000 0.000 0.283 12 L C 0.294 177.302 176.870 0.229 0.000 1.089 12 L CA 0.193 55.092 54.840 0.099 0.000 0.833 12 L CB 0.476 42.592 42.059 0.095 0.000 1.170 12 L HN 0.117 nan 8.230 nan 0.000 0.442 13 K N 6.495 127.013 120.400 0.197 0.000 2.139 13 K HA 0.549 4.869 4.320 0.000 0.000 0.243 13 K C -2.426 174.341 176.600 0.279 0.000 0.983 13 K CA -1.855 54.577 56.287 0.241 0.000 0.890 13 K CB 0.734 33.292 32.500 0.095 0.000 1.090 13 K HN 0.404 nan 8.250 nan 0.000 0.445 14 P HA -0.084 nan 4.420 nan 0.000 0.267 14 P C 0.420 177.698 177.300 -0.037 0.000 1.200 14 P CA 0.682 63.593 63.100 -0.315 0.000 0.772 14 P CB 0.399 31.810 31.700 -0.481 0.000 0.855 15 G N 0.367 109.104 108.800 -0.105 0.000 2.141 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.242 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.242 15 G C 0.107 174.769 174.900 -0.396 0.000 0.982 15 G CA -0.171 44.807 45.100 -0.202 0.000 0.662 15 G HN 0.771 nan 8.290 nan 0.000 0.527 16 H N -1.034 118.058 119.070 0.036 0.000 2.855 16 H HA 0.734 5.291 4.556 0.002 0.000 0.363 16 H C 0.329 175.707 175.328 0.083 0.000 1.185 16 H CA 0.143 56.224 56.048 0.056 0.000 1.174 16 H CB 2.118 31.919 29.762 0.064 0.000 1.857 16 H HN 0.808 nan 8.280 nan 0.000 0.565 17 C N -0.536 118.879 119.300 0.193 0.000 3.236 17 C HA 0.800 5.260 4.460 0.000 0.000 0.312 17 C C -0.548 174.517 174.990 0.124 0.000 1.374 17 C CA -0.882 58.218 59.018 0.138 0.000 1.455 17 C CB 1.275 29.052 27.740 0.061 0.000 1.834 17 C HN 0.588 nan 8.230 nan 0.000 0.460 18 V N 0.989 120.982 119.914 0.131 0.000 2.686 18 V HA 0.700 4.820 4.120 0.000 0.000 0.306 18 V C -0.908 175.265 176.094 0.132 0.000 1.065 18 V CA 0.095 62.468 62.300 0.122 0.000 0.894 18 V CB 1.608 33.495 31.823 0.107 0.000 1.004 18 V HN 1.151 nan 8.190 nan 0.000 0.424 19 E N 5.631 125.874 120.200 0.072 0.000 2.165 19 E HA 0.527 4.877 4.350 0.000 0.000 0.266 19 E C -1.651 174.982 176.600 0.055 0.000 0.889 19 E CA -0.726 55.687 56.400 0.022 0.000 0.756 19 E CB 1.809 31.496 29.700 -0.021 0.000 1.131 19 E HN 0.667 nan 8.360 nan 0.000 0.411 20 I N 3.774 124.390 120.570 0.077 0.000 2.525 20 I HA 0.373 4.543 4.170 0.000 0.000 0.301 20 I C -0.186 175.940 176.117 0.016 0.000 0.992 20 I CA -0.337 61.015 61.300 0.087 0.000 1.162 20 I CB 1.687 39.785 38.000 0.164 0.000 1.332 20 I HN 0.428 nan 8.210 nan 0.000 0.458 21 K N 2.864 123.240 120.400 -0.041 0.000 2.513 21 K HA 0.809 5.129 4.320 0.000 0.000 0.251 21 K C -0.829 175.685 176.600 -0.144 0.000 0.939 21 K CA -0.576 55.659 56.287 -0.087 0.000 0.793 21 K CB 2.002 34.434 32.500 -0.113 0.000 1.241 21 K HN 0.833 nan 8.250 nan 0.000 0.431 22 G N 0.513 109.240 108.800 -0.122 0.000 2.548 22 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 22 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 22 G C -1.546 173.277 174.900 -0.128 0.000 1.349 22 G CA -0.557 44.461 45.100 -0.137 0.000 0.792 22 G HN 0.401 nan 8.290 nan 0.000 0.481 23 S N -0.351 115.277 115.700 -0.120 0.000 2.454 23 S HA 0.581 5.051 4.470 0.000 0.000 0.306 23 S C -0.099 174.419 174.600 -0.135 0.000 1.100 23 S CA -0.390 57.747 58.200 -0.105 0.000 1.087 23 S CB 1.058 64.216 63.200 -0.070 0.000 1.019 23 S HN 0.450 nan 8.310 nan 0.000 0.480 24 I N 4.569 125.060 120.570 -0.130 0.000 2.342 24 I HA 0.275 4.445 4.170 0.000 0.000 0.291 24 I C -2.253 173.809 176.117 -0.091 0.000 1.010 24 I CA -2.330 58.892 61.300 -0.130 0.000 1.308 24 I CB 1.163 39.132 38.000 -0.051 0.000 1.400 24 I HN 0.283 nan 8.210 nan 0.000 0.488 25 P HA 0.056 nan 4.420 nan 0.000 0.270 25 P C -1.896 175.335 177.300 -0.115 0.000 1.223 25 P CA -1.016 62.038 63.100 -0.075 0.000 0.785 25 P CB 0.119 31.789 31.700 -0.051 0.000 0.923 26 P HA -0.098 nan 4.420 nan 0.000 0.221 26 P C -0.217 177.009 177.300 -0.123 0.000 1.150 26 P CA 1.628 64.669 63.100 -0.098 0.000 0.800 26 P CB 0.377 32.042 31.700 -0.058 0.000 0.787 27 D N 0.010 120.347 120.400 -0.105 0.000 2.517 27 D HA 0.151 4.791 4.640 0.000 0.000 0.301 27 D C -0.762 175.478 176.300 -0.099 0.000 1.202 27 D CA -0.190 53.754 54.000 -0.095 0.000 0.910 27 D CB 0.033 40.803 40.800 -0.051 0.000 1.021 27 D HN 0.017 nan 8.370 nan 0.000 0.499 28 C N 3.225 122.413 119.300 -0.186 0.000 2.298 28 C HA 0.254 4.714 4.460 0.000 0.000 0.323 28 C C 1.699 176.643 174.990 -0.077 0.000 1.284 28 C CA -0.654 58.288 59.018 -0.128 0.000 1.577 28 C CB 0.333 27.976 27.740 -0.162 0.000 2.249 28 C HN 0.480 nan 8.230 nan 0.000 0.497 29 K N 4.556 124.994 120.400 0.063 0.000 2.167 29 K HA 0.301 4.621 4.320 0.000 0.000 0.203 29 K C 0.729 177.501 176.600 0.287 0.000 1.052 29 K CA 1.168 57.529 56.287 0.125 0.000 0.956 29 K CB 0.031 32.556 32.500 0.042 0.000 0.735 29 K HN 0.950 nan 8.250 nan 0.000 0.451 30 G N 0.763 109.751 108.800 0.313 0.000 2.387 30 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 30 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 30 G C -1.694 173.368 174.900 0.269 0.000 1.509 30 G CA -0.901 44.377 45.100 0.296 0.000 0.806 30 G HN 0.253 nan 8.290 nan 0.000 0.546 31 F N -0.808 119.187 119.950 0.075 0.000 2.629 31 F HA 0.971 5.497 4.527 -0.001 0.000 0.316 31 F C -0.201 175.585 175.800 -0.024 0.000 1.081 31 F CA -1.182 56.841 58.000 0.039 0.000 0.954 31 F CB 1.673 40.704 39.000 0.052 0.000 1.337 31 F HN 1.157 nan 8.300 nan 0.000 0.474 32 A N 0.986 123.928 122.820 0.203 0.000 2.515 32 A HA 0.856 5.176 4.320 0.000 0.000 0.296 32 A C -2.032 175.658 177.584 0.176 0.000 1.094 32 A CA -0.916 51.136 52.037 0.025 0.000 0.718 32 A CB 1.885 20.844 19.000 -0.069 0.000 1.307 32 A HN 0.984 nan 8.150 nan 0.000 0.408 33 V N 2.538 122.503 119.914 0.086 0.000 2.569 33 V HA 0.420 4.541 4.120 0.000 0.000 0.301 33 V C -1.041 174.906 176.094 -0.244 0.000 1.044 33 V CA -0.908 61.382 62.300 -0.016 0.000 0.874 33 V CB 1.895 33.756 31.823 0.064 0.000 1.002 33 V HN 0.886 nan 8.190 nan 0.000 0.424 34 N N 4.337 122.816 118.700 -0.367 0.000 2.314 34 N HA 0.777 5.517 4.740 0.000 0.000 0.304 34 N C -1.418 173.802 175.510 -0.483 0.000 1.073 34 N CA -0.512 52.185 53.050 -0.587 0.000 0.822 34 N CB 2.855 40.694 38.487 -1.080 0.000 1.280 34 N HN 0.340 nan 8.380 nan 0.000 0.489 35 L N 0.684 121.684 121.223 -0.370 0.000 2.436 35 L HA 0.784 5.124 4.340 0.000 0.000 0.268 35 L C 0.706 177.588 176.870 0.020 0.000 0.974 35 L CA -0.206 54.506 54.840 -0.214 0.000 0.826 35 L CB 1.817 43.681 42.059 -0.325 0.000 1.291 35 L HN 0.842 nan 8.230 nan 0.000 0.406 36 G N 1.832 110.721 108.800 0.149 0.000 2.512 36 G HA2 0.151 4.111 3.960 0.000 0.000 0.181 36 G HA3 0.151 4.111 3.960 0.000 0.000 0.181 36 G C -0.029 174.987 174.900 0.193 0.000 1.173 36 G CA -0.186 45.034 45.100 0.200 0.000 0.988 36 G HN 0.410 nan 8.290 nan 0.000 0.485 37 E N 0.059 120.330 120.200 0.119 0.000 2.201 37 E HA 0.285 4.635 4.350 0.000 0.000 0.193 37 E C 0.168 176.682 176.600 -0.143 0.000 0.957 37 E CA 1.221 57.631 56.400 0.017 0.000 0.858 37 E CB 0.407 30.088 29.700 -0.031 0.000 0.816 37 E HN 0.597 nan 8.360 nan 0.000 0.475 38 D N -2.385 117.815 120.400 -0.333 0.000 2.865 38 D HA 0.233 4.873 4.640 0.000 0.000 0.343 38 D C -0.033 175.849 176.300 -0.697 0.000 1.372 38 D CA -0.235 53.277 54.000 -0.813 0.000 0.862 38 D CB 0.055 40.578 40.800 -0.461 0.000 1.425 38 D HN -0.105 nan 8.370 nan 0.000 0.501 39 A N -0.680 121.769 122.820 -0.619 0.000 2.172 39 A HA 0.097 4.417 4.320 0.000 0.000 0.216 39 A C 1.442 178.718 177.584 -0.513 0.000 1.154 39 A CA 1.490 53.362 52.037 -0.275 0.000 0.701 39 A CB -0.641 18.284 19.000 -0.126 0.000 0.789 39 A HN 0.349 nan 8.150 nan 0.000 0.465 40 S N -0.172 115.206 115.700 -0.536 0.000 2.559 40 S HA 0.175 4.645 4.470 0.000 0.000 0.226 40 S C 0.023 174.241 174.600 -0.637 0.000 1.000 40 S CA -0.507 57.340 58.200 -0.588 0.000 0.948 40 S CB 0.129 63.108 63.200 -0.369 0.000 0.870 40 S HN 0.604 nan 8.310 nan 0.000 0.497 41 N N 1.364 119.709 118.700 -0.591 0.000 2.558 41 N HA 0.346 5.086 4.740 0.000 0.000 0.285 41 N C -1.994 173.450 175.510 -0.109 0.000 1.112 41 N CA -0.180 52.662 53.050 -0.347 0.000 0.857 41 N CB 1.277 39.656 38.487 -0.180 0.000 1.376 41 N HN 0.018 nan 8.380 nan 0.000 0.526 42 F N 1.382 121.290 119.950 -0.069 0.000 2.458 42 F HA 0.373 4.898 4.527 -0.003 0.000 0.336 42 F C 1.226 177.066 175.800 0.067 0.000 1.114 42 F CA -0.990 57.027 58.000 0.029 0.000 0.987 42 F CB 1.501 40.553 39.000 0.087 0.000 1.130 42 F HN 0.282 nan 8.300 nan 0.000 0.458 43 L N 2.458 123.837 121.223 0.260 0.000 2.209 43 L HA 0.217 4.557 4.340 0.000 0.000 0.207 43 L C -0.221 176.807 176.870 0.264 0.000 1.094 43 L CA 1.170 56.133 54.840 0.206 0.000 0.790 43 L CB -0.063 42.043 42.059 0.078 0.000 0.932 43 L HN 0.498 nan 8.230 nan 0.000 0.447 44 L N -1.321 119.993 121.223 0.150 0.000 2.476 44 L HA 0.350 4.690 4.340 0.000 0.000 0.269 44 L C -1.399 175.470 176.870 -0.001 0.000 0.965 44 L CA -0.537 54.306 54.840 0.006 0.000 0.845 44 L CB 1.319 43.334 42.059 -0.074 0.000 1.259 44 L HN 0.161 nan 8.230 nan 0.000 0.403 45 H N 4.701 123.766 119.070 -0.009 0.000 2.638 45 H HA 0.442 4.997 4.556 -0.001 0.000 0.303 45 H C -1.830 173.502 175.328 0.008 0.000 1.034 45 H CA -0.473 55.603 56.048 0.046 0.000 1.225 45 H CB 0.891 30.934 29.762 0.467 0.000 1.394 45 H HN 0.553 nan 8.280 nan 0.000 0.477 46 F N 5.856 125.536 119.950 -0.449 0.000 2.313 46 F HA 0.313 4.839 4.527 -0.000 0.000 0.369 46 F C -0.749 174.764 175.800 -0.478 0.000 1.109 46 F CA -0.486 57.340 58.000 -0.289 0.000 1.132 46 F CB 0.247 39.230 39.000 -0.029 0.000 1.291 46 F HN 0.639 nan 8.300 nan 0.000 0.496 47 N N 4.922 123.132 118.700 -0.817 0.000 2.479 47 N HA 0.560 5.300 4.740 0.000 0.000 0.261 47 N C -1.195 173.861 175.510 -0.758 0.000 0.979 47 N CA -0.539 52.092 53.050 -0.698 0.000 0.930 47 N CB 1.029 39.293 38.487 -0.371 0.000 1.172 47 N HN 0.676 nan 8.380 nan 0.000 0.499 48 A N 4.174 126.390 122.820 -1.006 0.000 2.316 48 A HA 0.317 4.637 4.320 0.000 0.000 0.311 48 A C 0.026 177.291 177.584 -0.532 0.000 1.339 48 A CA -0.467 51.016 52.037 -0.923 0.000 0.960 48 A CB 0.125 18.111 19.000 -1.689 0.000 1.152 48 A HN 0.725 nan 8.150 nan 0.000 0.547 49 R N 2.948 123.304 120.500 -0.239 0.000 2.230 49 R HA 0.317 4.657 4.340 0.000 0.000 0.337 49 R C -0.437 175.755 176.300 -0.179 0.000 1.063 49 R CA -0.214 55.792 56.100 -0.157 0.000 0.935 49 R CB 0.361 30.565 30.300 -0.160 0.000 1.121 49 R HN 0.767 nan 8.270 nan 0.000 0.486 50 F N 0.692 120.670 119.950 0.047 0.000 2.084 50 F HA -0.115 4.412 4.527 -0.001 0.000 0.296 50 F C 1.042 176.770 175.800 -0.120 0.000 1.111 50 F CA 1.243 59.243 58.000 -0.000 0.000 1.224 50 F CB 0.292 39.366 39.000 0.123 0.000 0.991 50 F HN 0.370 nan 8.300 nan 0.000 0.471 51 D N -0.111 120.356 120.400 0.111 0.000 2.351 51 D HA 0.309 4.949 4.640 0.000 0.000 0.235 51 D C -1.794 174.482 176.300 -0.040 0.000 1.331 51 D CA -0.022 53.983 54.000 0.008 0.000 0.959 51 D CB 0.486 41.306 40.800 0.033 0.000 1.432 51 D HN -0.024 nan 8.370 nan 0.000 0.544 52 L N 3.905 125.064 121.223 -0.107 0.000 2.543 52 L HA 0.431 4.771 4.340 0.000 0.000 0.265 52 L C -0.634 176.095 176.870 -0.235 0.000 0.945 52 L CA -0.227 54.464 54.840 -0.249 0.000 0.869 52 L CB 1.290 43.157 42.059 -0.321 0.000 1.294 52 L HN 0.418 nan 8.230 nan 0.000 0.405 53 H N 3.840 122.896 119.070 -0.024 0.000 2.791 53 H HA -0.165 4.391 4.556 -0.000 0.000 0.302 53 H C 1.255 176.559 175.328 -0.041 0.000 1.198 53 H CA 1.355 57.383 56.048 -0.034 0.000 1.145 53 H CB -1.491 28.241 29.762 -0.049 0.000 1.385 53 H HN 1.196 nan 8.280 nan 0.000 0.409 54 G N -0.749 108.077 108.800 0.044 0.000 2.225 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 54 G C -0.051 174.834 174.900 -0.025 0.000 0.988 54 G CA 0.315 45.420 45.100 0.008 0.000 0.625 54 G HN 0.513 nan 8.290 nan 0.000 0.527 55 D N 0.761 121.138 120.400 -0.038 0.000 2.280 55 D HA 0.526 5.167 4.640 0.000 0.000 0.243 55 D C 0.036 176.262 176.300 -0.123 0.000 1.129 55 D CA 0.048 53.998 54.000 -0.083 0.000 0.848 55 D CB 1.853 42.601 40.800 -0.087 0.000 1.107 55 D HN 0.132 nan 8.370 nan 0.000 0.471 56 V N 3.516 123.338 119.914 -0.154 0.000 2.448 56 V HA 0.164 4.284 4.120 0.000 0.000 0.295 56 V C 0.155 176.035 176.094 -0.356 0.000 1.025 56 V CA -0.927 61.258 62.300 -0.192 0.000 0.859 56 V CB 1.351 33.097 31.823 -0.127 0.000 0.988 56 V HN 0.555 nan 8.190 nan 0.000 0.431 57 N N 2.409 120.736 118.700 -0.621 0.000 2.705 57 N HA -0.207 4.533 4.740 0.000 0.000 0.255 57 N C -0.522 174.383 175.510 -1.010 0.000 1.008 57 N CA 1.050 53.245 53.050 -1.424 0.000 0.742 57 N CB -0.697 37.162 38.487 -1.047 0.000 0.906 57 N HN 0.750 nan 8.380 nan 0.000 0.541 58 K N -0.106 119.969 120.400 -0.542 0.000 2.444 58 K HA 0.708 5.028 4.320 0.000 0.000 0.252 58 K C -0.901 175.674 176.600 -0.042 0.000 0.993 58 K CA -0.661 55.516 56.287 -0.184 0.000 0.847 58 K CB 1.441 33.839 32.500 -0.171 0.000 1.340 58 K HN 0.140 nan 8.250 nan 0.000 0.446 59 I N 2.647 123.179 120.570 -0.064 0.000 2.389 59 I HA 0.351 4.521 4.170 0.000 0.000 0.288 59 I C -0.961 175.031 176.117 -0.208 0.000 0.999 59 I CA -1.129 60.056 61.300 -0.191 0.000 1.129 59 I CB 1.830 39.743 38.000 -0.145 0.000 1.288 59 I HN 0.181 nan 8.210 nan 0.000 0.444 60 V N 5.790 125.552 119.914 -0.253 0.000 2.459 60 V HA 0.409 4.530 4.120 0.000 0.000 0.295 60 V C -0.362 175.636 176.094 -0.160 0.000 1.029 60 V CA -0.459 61.747 62.300 -0.157 0.000 0.874 60 V CB 1.701 33.450 31.823 -0.124 0.000 0.985 60 V HN 0.783 nan 8.190 nan 0.000 0.438 61 C N 4.505 123.771 119.300 -0.057 0.000 2.507 61 C HA 0.803 5.263 4.460 0.000 0.000 0.319 61 C C 0.061 175.020 174.990 -0.052 0.000 1.208 61 C CA -0.525 58.422 59.018 -0.118 0.000 1.619 61 C CB 1.508 29.164 27.740 -0.139 0.000 2.230 61 C HN 0.954 nan 8.230 nan 0.000 0.492 62 N N 0.053 118.709 118.700 -0.073 0.000 2.927 62 N HA 0.560 5.300 4.740 0.000 0.000 0.248 62 N C -1.100 174.641 175.510 0.384 0.000 1.443 62 N CA -0.163 53.045 53.050 0.264 0.000 0.870 62 N CB 2.264 40.932 38.487 0.300 0.000 1.444 62 N HN 0.794 nan 8.380 nan 0.000 0.519 63 S N -0.155 115.889 115.700 0.574 0.000 2.648 63 S HA 0.747 5.217 4.470 0.000 0.000 0.305 63 S C -0.739 174.086 174.600 0.375 0.000 1.094 63 S CA -0.662 57.829 58.200 0.486 0.000 0.983 63 S CB 2.410 65.887 63.200 0.461 0.000 1.101 63 S HN 0.577 nan 8.310 nan 0.000 0.514 64 K N 0.302 120.777 120.400 0.125 0.000 2.513 64 K HA 0.385 4.705 4.320 0.000 0.000 0.251 64 K C -1.888 174.576 176.600 -0.226 0.000 0.939 64 K CA -0.205 55.933 56.287 -0.249 0.000 0.793 64 K CB 1.843 33.818 32.500 -0.874 0.000 1.241 64 K HN 0.864 nan 8.250 nan 0.000 0.431 65 E N 2.839 122.914 120.200 -0.209 0.000 2.244 65 E HA 0.454 4.804 4.350 0.000 0.000 0.260 65 E C -0.927 175.555 176.600 -0.198 0.000 0.884 65 E CA -0.099 56.203 56.400 -0.163 0.000 0.777 65 E CB 1.415 31.074 29.700 -0.069 0.000 1.197 65 E HN 0.823 nan 8.360 nan 0.000 0.416 66 A N 5.088 127.772 122.820 -0.226 0.000 2.846 66 A HA -0.221 4.099 4.320 0.000 0.000 0.287 66 A C 0.552 177.986 177.584 -0.249 0.000 1.469 66 A CA 1.095 53.008 52.037 -0.206 0.000 0.757 66 A CB -1.935 16.983 19.000 -0.135 0.000 1.033 66 A HN 0.993 nan 8.150 nan 0.000 0.516 67 D N -3.983 116.191 120.400 -0.376 0.000 2.946 67 D HA -0.231 4.409 4.640 0.000 0.000 0.202 67 D C 0.313 176.352 176.300 -0.434 0.000 1.068 67 D CA 2.024 55.757 54.000 -0.445 0.000 1.011 67 D CB -1.625 38.998 40.800 -0.296 0.000 1.105 67 D HN 2.011 nan 8.370 nan 0.000 0.425 68 A N 0.375 123.002 122.820 -0.323 0.000 2.260 68 A HA 0.444 4.764 4.320 0.000 0.000 0.312 68 A C -0.007 177.484 177.584 -0.155 0.000 1.321 68 A CA -0.450 51.479 52.037 -0.181 0.000 0.928 68 A CB 0.191 19.142 19.000 -0.081 0.000 1.158 68 A HN 0.170 nan 8.150 nan 0.000 0.542 69 W N 2.106 123.386 121.300 -0.033 0.000 2.170 69 W HA 0.398 5.059 4.660 0.000 0.000 0.342 69 W C 1.093 177.631 176.519 0.031 0.000 1.294 69 W CA 0.923 58.267 57.345 -0.003 0.000 1.246 69 W CB 0.872 30.324 29.460 -0.012 0.000 1.156 69 W HN 0.874 nan 8.180 nan 0.000 0.572 70 G N 0.336 109.365 108.800 0.381 0.000 2.782 70 G HA2 0.362 4.322 3.960 0.000 0.000 0.201 70 G HA3 0.362 4.322 3.960 0.000 0.000 0.201 70 G C -0.873 174.168 174.900 0.234 0.000 1.374 70 G CA -0.828 44.424 45.100 0.254 0.000 1.039 70 G HN 0.355 nan 8.290 nan 0.000 0.576 71 S N 0.943 116.762 115.700 0.200 0.000 2.474 71 S HA 0.239 4.709 4.470 0.000 0.000 0.276 71 S C -0.023 174.703 174.600 0.209 0.000 1.227 71 S CA -0.275 58.022 58.200 0.161 0.000 1.050 71 S CB 0.903 64.172 63.200 0.115 0.000 0.939 71 S HN 0.471 nan 8.310 nan 0.000 0.490 72 E N 2.069 122.358 120.200 0.148 0.000 2.404 72 E HA 0.072 4.422 4.350 0.000 0.000 0.261 72 E C 0.065 176.766 176.600 0.168 0.000 1.074 72 E CA -0.065 56.420 56.400 0.142 0.000 0.917 72 E CB 0.486 30.209 29.700 0.038 0.000 0.965 72 E HN 0.566 nan 8.360 nan 0.000 0.433 73 Q N 2.999 122.927 119.800 0.213 0.000 2.337 73 Q HA 0.236 4.576 4.340 0.000 0.000 0.264 73 Q C -0.988 175.067 176.000 0.091 0.000 1.007 73 Q CA -0.533 55.389 55.803 0.199 0.000 0.727 73 Q CB 0.943 29.917 28.738 0.392 0.000 1.256 73 Q HN 0.372 nan 8.270 nan 0.000 0.467 74 R N 2.049 122.558 120.500 0.017 0.000 2.549 74 R HA 0.478 4.818 4.340 0.000 0.000 0.267 74 R C -0.791 175.445 176.300 -0.106 0.000 1.045 74 R CA -0.561 55.509 56.100 -0.050 0.000 1.115 74 R CB 1.271 31.541 30.300 -0.050 0.000 1.121 74 R HN 0.575 nan 8.270 nan 0.000 0.543 75 E N -0.155 119.949 120.200 -0.159 0.000 2.366 75 E HA 0.123 4.473 4.350 0.000 0.000 0.278 75 E C -0.511 176.007 176.600 -0.135 0.000 0.923 75 E CA -0.332 55.935 56.400 -0.222 0.000 0.761 75 E CB 1.597 30.999 29.700 -0.496 0.000 1.231 75 E HN 0.400 nan 8.360 nan 0.000 0.443 76 E N 0.842 120.980 120.200 -0.102 0.000 2.400 76 E HA 0.097 4.447 4.350 0.000 0.000 0.195 76 E C 0.220 176.807 176.600 -0.022 0.000 1.012 76 E CA 0.165 56.529 56.400 -0.060 0.000 0.875 76 E CB 0.411 30.080 29.700 -0.052 0.000 0.859 76 E HN 0.184 nan 8.360 nan 0.000 0.498 77 V N 2.163 122.064 119.914 -0.023 0.000 2.521 77 V HA 0.008 4.128 4.120 0.000 0.000 0.286 77 V C -0.346 175.739 176.094 -0.014 0.000 1.034 77 V CA 0.358 62.650 62.300 -0.014 0.000 1.045 77 V CB -0.048 31.785 31.823 0.016 0.000 0.974 77 V HN 0.053 nan 8.190 nan 0.000 0.480 78 F N 8.248 128.058 119.950 -0.233 0.000 2.809 78 F HA 0.483 5.010 4.527 0.000 0.000 0.369 78 F C -1.915 173.649 175.800 -0.393 0.000 1.225 78 F CA -1.821 56.026 58.000 -0.255 0.000 1.201 78 F CB 1.890 40.811 39.000 -0.133 0.000 1.527 78 F HN 0.409 nan 8.300 nan 0.000 0.565 79 P HA 0.199 nan 4.420 nan 0.000 0.228 79 P C -1.170 175.553 177.300 -0.962 0.000 1.764 79 P CA 0.232 62.837 63.100 -0.826 0.000 0.929 79 P CB -0.501 30.709 31.700 -0.818 0.000 1.675 80 F N -0.556 119.173 119.950 -0.368 0.000 2.563 80 F HA 0.513 5.040 4.527 0.001 0.000 0.316 80 F C 0.613 176.554 175.800 0.236 0.000 1.076 80 F CA -0.873 57.031 58.000 -0.160 0.000 0.921 80 F CB 1.997 40.775 39.000 -0.370 0.000 1.209 80 F HN -0.201 nan 8.300 nan 0.000 0.462 81 Q N 1.440 121.530 119.800 0.483 0.000 2.365 81 Q HA 0.403 4.743 4.340 0.000 0.000 0.269 81 Q C -1.076 175.090 176.000 0.276 0.000 1.061 81 Q CA -1.159 54.883 55.803 0.398 0.000 0.816 81 Q CB 2.904 31.761 28.738 0.197 0.000 1.325 81 Q HN 0.610 nan 8.270 nan 0.000 0.446 82 Q N -0.205 119.625 119.800 0.050 0.000 2.417 82 Q HA 0.269 4.609 4.340 0.000 0.000 0.241 82 Q C 0.735 176.690 176.000 -0.076 0.000 1.008 82 Q CA 0.669 56.340 55.803 -0.221 0.000 0.901 82 Q CB 0.458 28.985 28.738 -0.353 0.000 1.259 82 Q HN 0.987 nan 8.270 nan 0.000 0.489 83 G N 0.034 108.778 108.800 -0.094 0.000 2.233 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.270 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.270 83 G C -0.070 174.817 174.900 -0.022 0.000 1.011 83 G CA 0.445 45.513 45.100 -0.052 0.000 0.762 83 G HN 0.793 nan 8.290 nan 0.000 0.511 84 A N -1.213 121.605 122.820 -0.003 0.000 2.483 84 A HA 0.856 5.176 4.320 0.000 0.000 0.286 84 A C -0.093 177.493 177.584 0.004 0.000 1.207 84 A CA -0.592 51.454 52.037 0.015 0.000 0.764 84 A CB 1.105 20.136 19.000 0.051 0.000 1.341 84 A HN 0.281 nan 8.150 nan 0.000 0.428 85 E N -0.153 120.049 120.200 0.004 0.000 2.266 85 E HA 0.487 4.837 4.350 0.000 0.000 0.277 85 E C -0.721 175.892 176.600 0.021 0.000 1.018 85 E CA -0.492 55.900 56.400 -0.014 0.000 0.840 85 E CB 1.722 31.407 29.700 -0.025 0.000 1.082 85 E HN 0.608 nan 8.360 nan 0.000 0.395 86 V N -0.072 119.844 119.914 0.002 0.000 3.001 86 V HA 0.716 4.836 4.120 0.000 0.000 0.314 86 V C -0.535 175.589 176.094 0.050 0.000 1.099 86 V CA -1.080 61.271 62.300 0.085 0.000 0.989 86 V CB 2.023 33.933 31.823 0.146 0.000 1.040 86 V HN 0.739 nan 8.190 nan 0.000 0.434 87 M N 3.234 122.893 119.600 0.099 0.000 2.206 87 M HA 0.734 5.214 4.480 0.000 0.000 0.272 87 M C -2.298 174.031 176.300 0.048 0.000 1.012 87 M CA -0.261 55.063 55.300 0.040 0.000 0.986 87 M CB 1.877 34.477 32.600 -0.000 0.000 1.740 87 M HN 0.685 nan 8.290 nan 0.000 0.472 88 V N 3.342 123.236 119.914 -0.032 0.000 2.823 88 V HA 0.716 4.836 4.120 0.000 0.000 0.312 88 V C -0.685 175.117 176.094 -0.487 0.000 1.072 88 V CA -0.662 61.477 62.300 -0.268 0.000 0.937 88 V CB 2.025 33.632 31.823 -0.360 0.000 1.013 88 V HN 1.013 nan 8.190 nan 0.000 0.430 89 C N 3.082 121.935 119.300 -0.745 0.000 2.563 89 C HA 0.816 5.276 4.460 0.000 0.000 0.314 89 C C -0.812 173.623 174.990 -0.925 0.000 1.199 89 C CA -0.855 57.804 59.018 -0.598 0.000 1.564 89 C CB 0.879 28.429 27.740 -0.317 0.000 2.173 89 C HN 0.703 nan 8.230 nan 0.000 0.485 90 F N 1.191 121.033 119.950 -0.181 0.000 2.518 90 F HA 0.527 5.055 4.527 0.001 0.000 0.323 90 F C 0.119 175.878 175.800 -0.068 0.000 1.129 90 F CA -0.501 57.402 58.000 -0.163 0.000 0.920 90 F CB 1.154 40.061 39.000 -0.156 0.000 1.160 90 F HN 0.585 nan 8.300 nan 0.000 0.440 91 E N 2.642 122.898 120.200 0.094 0.000 2.171 91 E HA 0.239 4.589 4.350 0.000 0.000 0.271 91 E C -1.860 174.861 176.600 0.202 0.000 0.916 91 E CA -0.832 55.630 56.400 0.104 0.000 0.774 91 E CB 1.489 31.196 29.700 0.013 0.000 1.128 91 E HN 0.594 nan 8.360 nan 0.000 0.403 92 Y N 4.430 124.770 120.300 0.067 0.000 2.335 92 Y HA 0.287 4.838 4.550 0.001 0.000 0.339 92 Y C -0.980 174.954 175.900 0.057 0.000 0.987 92 Y CA -0.692 57.453 58.100 0.075 0.000 1.140 92 Y CB 0.911 39.423 38.460 0.088 0.000 1.173 92 Y HN 0.449 nan 8.280 nan 0.000 0.486 93 Q N 2.825 122.615 119.800 -0.017 0.000 2.387 93 Q HA 0.238 4.578 4.340 0.000 0.000 0.273 93 Q C 0.926 176.764 176.000 -0.271 0.000 1.089 93 Q CA -0.050 55.639 55.803 -0.191 0.000 0.824 93 Q CB 1.984 30.697 28.738 -0.041 0.000 1.367 93 Q HN 0.829 nan 8.270 nan 0.000 0.443 94 T N -1.830 112.556 114.554 -0.281 0.000 2.946 94 T HA -0.217 4.133 4.350 0.000 0.000 0.271 94 T C 1.182 175.897 174.700 0.026 0.000 1.104 94 T CA 1.784 63.793 62.100 -0.152 0.000 1.114 94 T CB 0.070 68.874 68.868 -0.105 0.000 0.867 94 T HN 0.663 nan 8.240 nan 0.000 0.513 95 Q N 0.895 120.715 119.800 0.033 0.000 2.391 95 Q HA 0.303 4.644 4.340 0.000 0.000 0.243 95 Q C 0.629 176.682 176.000 0.088 0.000 0.874 95 Q CA -0.277 55.560 55.803 0.057 0.000 0.950 95 Q CB 0.234 28.987 28.738 0.026 0.000 1.103 95 Q HN 0.662 nan 8.270 nan 0.000 0.544 96 K N -0.003 120.470 120.400 0.120 0.000 2.579 96 K HA 0.550 4.870 4.320 0.000 0.000 0.284 96 K C -1.654 175.076 176.600 0.218 0.000 0.990 96 K CA -0.865 55.513 56.287 0.151 0.000 0.880 96 K CB 1.535 34.096 32.500 0.102 0.000 1.488 96 K HN 0.005 nan 8.250 nan 0.000 0.425 97 I N 2.157 122.876 120.570 0.248 0.000 2.406 97 I HA 0.349 4.519 4.170 0.000 0.000 0.290 97 I C -0.610 175.594 176.117 0.145 0.000 0.999 97 I CA -1.086 60.361 61.300 0.244 0.000 1.124 97 I CB 1.625 39.789 38.000 0.273 0.000 1.289 97 I HN 0.466 nan 8.210 nan 0.000 0.441 98 I N 7.099 127.706 120.570 0.061 0.000 2.331 98 I HA 0.303 4.473 4.170 0.000 0.000 0.292 98 I C -0.504 175.480 176.117 -0.222 0.000 0.998 98 I CA -0.374 60.885 61.300 -0.068 0.000 1.267 98 I CB 1.154 39.118 38.000 -0.059 0.000 1.386 98 I HN 0.335 nan 8.210 nan 0.000 0.476 99 I N 7.581 127.864 120.570 -0.478 0.000 2.354 99 I HA 0.354 4.524 4.170 0.000 0.000 0.292 99 I C -0.270 175.283 176.117 -0.940 0.000 0.989 99 I CA -0.292 60.513 61.300 -0.826 0.000 1.188 99 I CB 1.002 38.352 38.000 -1.083 0.000 1.342 99 I HN 0.430 nan 8.210 nan 0.000 0.457 100 K N 5.957 125.806 120.400 -0.920 0.000 2.371 100 K HA 0.657 4.977 4.320 0.000 0.000 0.251 100 K C -1.398 174.721 176.600 -0.803 0.000 0.934 100 K CA -0.723 55.119 56.287 -0.741 0.000 0.798 100 K CB 2.136 34.401 32.500 -0.391 0.000 1.204 100 K HN 0.128 nan 8.250 nan 0.000 0.427 101 F N 0.600 120.458 119.950 -0.152 0.000 2.470 101 F HA 0.136 4.663 4.527 -0.001 0.000 0.329 101 F C 1.849 177.580 175.800 -0.115 0.000 1.072 101 F CA -0.904 57.016 58.000 -0.134 0.000 0.989 101 F CB 1.649 40.571 39.000 -0.129 0.000 1.193 101 F HN 0.686 nan 8.300 nan 0.000 0.481 102 S N -0.727 115.024 115.700 0.085 0.000 2.420 102 S HA -0.209 4.261 4.470 0.000 0.000 0.237 102 S C 1.643 176.254 174.600 0.019 0.000 1.023 102 S CA 1.228 59.440 58.200 0.019 0.000 0.991 102 S CB -1.016 62.191 63.200 0.011 0.000 0.792 102 S HN 0.659 nan 8.310 nan 0.000 0.488 103 S N 0.591 116.317 115.700 0.043 0.000 2.660 103 S HA 0.389 4.859 4.470 0.000 0.000 0.228 103 S C 1.705 176.329 174.600 0.041 0.000 0.966 103 S CA 0.494 58.707 58.200 0.021 0.000 0.940 103 S CB -0.913 62.276 63.200 -0.017 0.000 0.773 103 S HN 1.314 nan 8.310 nan 0.000 0.535 104 G N 1.095 109.918 108.800 0.039 0.000 2.347 104 G HA2 -0.278 3.682 3.960 0.000 0.000 0.247 104 G HA3 -0.278 3.682 3.960 0.000 0.000 0.247 104 G C -0.095 174.836 174.900 0.052 0.000 1.037 104 G CA 0.216 45.331 45.100 0.024 0.000 0.622 104 G HN 0.573 nan 8.290 nan 0.000 0.521 105 D N 1.164 121.644 120.400 0.134 0.000 2.419 105 D HA 0.406 5.046 4.640 0.000 0.000 0.236 105 D C 0.534 176.924 176.300 0.151 0.000 1.165 105 D CA 1.125 55.264 54.000 0.232 0.000 0.882 105 D CB 0.897 41.956 40.800 0.431 0.000 1.201 105 D HN 0.677 nan 8.370 nan 0.000 0.443 106 Q N 0.932 120.827 119.800 0.159 0.000 2.479 106 Q HA 0.451 4.791 4.340 0.000 0.000 0.276 106 Q C -1.887 174.236 176.000 0.205 0.000 0.989 106 Q CA -0.767 55.028 55.803 -0.013 0.000 0.864 106 Q CB 1.534 30.229 28.738 -0.073 0.000 1.444 106 Q HN 0.444 nan 8.270 nan 0.000 0.388 107 F N -0.676 119.278 119.950 0.006 0.000 2.741 107 F HA 0.802 5.330 4.527 0.000 0.000 0.313 107 F C -1.364 174.493 175.800 0.096 0.000 1.153 107 F CA -0.564 57.488 58.000 0.086 0.000 0.931 107 F CB 1.134 40.232 39.000 0.164 0.000 1.335 107 F HN 0.521 nan 8.300 nan 0.000 0.460 108 S N 0.870 116.779 115.700 0.349 0.000 2.677 108 S HA 0.859 5.329 4.470 0.000 0.000 0.304 108 S C -1.684 173.193 174.600 0.462 0.000 1.108 108 S CA -0.588 57.756 58.200 0.239 0.000 0.944 108 S CB 2.310 65.603 63.200 0.155 0.000 1.127 108 S HN 1.001 nan 8.310 nan 0.000 0.511 109 F N 2.008 122.088 119.950 0.216 0.000 2.565 109 F HA 0.696 5.223 4.527 0.001 0.000 0.313 109 F C -2.687 173.219 175.800 0.177 0.000 1.091 109 F CA -2.091 56.052 58.000 0.239 0.000 0.915 109 F CB 2.343 41.507 39.000 0.272 0.000 1.208 109 F HN 0.466 nan 8.300 nan 0.000 0.453 110 P HA 0.143 nan 4.420 nan 0.000 0.278 110 P C -0.987 176.244 177.300 -0.116 0.000 1.238 110 P CA -0.158 62.798 63.100 -0.241 0.000 0.794 110 P CB 1.842 33.364 31.700 -0.296 0.000 0.955 111 V N 5.662 125.611 119.914 0.059 0.000 2.356 111 V HA 0.123 4.243 4.120 0.000 0.000 0.258 111 V C 1.911 178.059 176.094 0.091 0.000 1.065 111 V CA -0.056 62.334 62.300 0.149 0.000 0.935 111 V CB -0.140 31.819 31.823 0.227 0.000 1.061 111 V HN 0.517 nan 8.190 nan 0.000 0.484 112 R N 3.408 123.966 120.500 0.096 0.000 2.307 112 R HA 0.117 4.457 4.340 0.000 0.000 0.199 112 R C 0.624 176.972 176.300 0.080 0.000 1.000 112 R CA 0.213 56.356 56.100 0.071 0.000 1.023 112 R CB 0.258 30.609 30.300 0.084 0.000 0.908 112 R HN 0.503 nan 8.270 nan 0.000 0.473 113 K N 1.100 121.562 120.400 0.102 0.000 2.616 113 K HA 0.151 4.471 4.320 0.000 0.000 0.255 113 K C -1.289 175.382 176.600 0.119 0.000 0.995 113 K CA -0.371 55.970 56.287 0.090 0.000 0.860 113 K CB 1.862 34.407 32.500 0.075 0.000 1.264 113 K HN -0.180 nan 8.250 nan 0.000 0.451 114 V N 5.005 124.991 119.914 0.119 0.000 2.432 114 V HA 0.365 4.485 4.120 0.000 0.000 0.271 114 V C 0.104 176.288 176.094 0.150 0.000 1.046 114 V CA -0.627 61.773 62.300 0.166 0.000 0.945 114 V CB 0.445 32.346 31.823 0.131 0.000 0.992 114 V HN 0.591 nan 8.190 nan 0.000 0.471 115 L N 5.867 127.214 121.223 0.207 0.000 2.325 115 L HA 0.438 4.778 4.340 0.000 0.000 0.278 115 L C -1.401 175.590 176.870 0.203 0.000 1.023 115 L CA -1.664 53.270 54.840 0.157 0.000 0.811 115 L CB 1.936 44.060 42.059 0.109 0.000 1.249 115 L HN 0.363 nan 8.230 nan 0.000 0.431 116 P HA -0.099 nan 4.420 nan 0.000 0.219 116 P C -0.155 177.240 177.300 0.159 0.000 1.146 116 P CA 0.816 63.985 63.100 0.115 0.000 0.808 116 P CB 0.248 31.991 31.700 0.072 0.000 0.779 117 S N -2.420 113.385 115.700 0.175 0.000 2.587 117 S HA 0.416 4.886 4.470 0.000 0.000 0.269 117 S C -1.241 173.424 174.600 0.109 0.000 1.154 117 S CA -0.980 57.333 58.200 0.188 0.000 0.824 117 S CB 0.443 63.705 63.200 0.104 0.000 1.118 117 S HN -0.145 nan 8.310 nan 0.000 0.462 118 I N 2.440 123.039 120.570 0.049 0.000 2.306 118 I HA 0.340 4.510 4.170 0.000 0.000 0.288 118 I C -1.876 174.250 176.117 0.015 0.000 1.036 118 I CA -2.432 58.845 61.300 -0.038 0.000 1.221 118 I CB 1.837 39.724 38.000 -0.187 0.000 1.385 118 I HN 0.537 nan 8.210 nan 0.000 0.472 119 P HA -0.053 nan 4.420 nan 0.000 0.220 119 P C -0.115 177.276 177.300 0.151 0.000 1.152 119 P CA 0.997 64.148 63.100 0.086 0.000 0.812 119 P CB 0.271 32.023 31.700 0.086 0.000 0.792 120 F N 0.174 120.107 119.950 -0.030 0.000 2.546 120 F HA 0.648 5.169 4.527 -0.010 0.000 0.320 120 F C -1.334 174.428 175.800 -0.062 0.000 1.076 120 F CA -1.339 56.645 58.000 -0.027 0.000 0.928 120 F CB 1.659 40.668 39.000 0.015 0.000 1.189 120 F HN -0.333 nan 8.300 nan 0.000 0.465 121 L N 4.947 125.636 121.223 -0.890 0.000 2.482 121 L HA 0.705 5.045 4.340 0.000 0.000 0.263 121 L C -1.682 174.574 176.870 -1.023 0.000 0.957 121 L CA -0.141 54.244 54.840 -0.758 0.000 0.836 121 L CB 1.611 43.428 42.059 -0.402 0.000 1.324 121 L HN 0.837 nan 8.230 nan 0.000 0.406 122 S N 4.544 119.831 115.700 -0.688 0.000 2.579 122 S HA 0.837 5.307 4.470 0.000 0.000 0.272 122 S C -1.155 173.329 174.600 -0.193 0.000 1.141 122 S CA -0.866 57.086 58.200 -0.415 0.000 0.843 122 S CB 2.165 65.223 63.200 -0.236 0.000 1.122 122 S HN 0.592 nan 8.310 nan 0.000 0.468 123 L N 0.915 122.089 121.223 -0.083 0.000 2.333 123 L HA 0.693 5.033 4.340 0.000 0.000 0.269 123 L C -0.502 176.411 176.870 0.071 0.000 1.010 123 L CA -0.705 54.145 54.840 0.016 0.000 0.818 123 L CB 2.020 44.104 42.059 0.043 0.000 1.306 123 L HN 0.777 nan 8.230 nan 0.000 0.430 124 E N 0.583 120.862 120.200 0.131 0.000 2.241 124 E HA 0.408 4.758 4.350 0.000 0.000 0.263 124 E C 0.055 176.762 176.600 0.178 0.000 0.882 124 E CA -0.484 56.007 56.400 0.151 0.000 0.769 124 E CB 1.978 31.789 29.700 0.185 0.000 1.185 124 E HN 0.851 nan 8.360 nan 0.000 0.415 125 G N 2.659 111.540 108.800 0.135 0.000 2.273 125 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 125 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 125 G C -0.513 174.450 174.900 0.105 0.000 1.047 125 G CA 0.504 45.682 45.100 0.130 0.000 0.869 125 G HN 0.307 nan 8.290 nan 0.000 0.502 126 L N -0.194 121.057 121.223 0.048 0.000 2.470 126 L HA 0.811 5.151 4.340 0.000 0.000 0.268 126 L C 0.162 177.024 176.870 -0.014 0.000 0.964 126 L CA -0.290 54.507 54.840 -0.072 0.000 0.839 126 L CB 1.690 43.651 42.059 -0.163 0.000 1.276 126 L HN 0.826 nan 8.230 nan 0.000 0.403 127 A N 4.487 127.288 122.820 -0.032 0.000 2.396 127 A HA 0.346 4.666 4.320 0.000 0.000 0.279 127 A C -0.419 177.190 177.584 0.042 0.000 1.165 127 A CA -0.229 51.820 52.037 0.019 0.000 0.824 127 A CB -0.476 18.520 19.000 -0.007 0.000 1.100 127 A HN 0.661 nan 8.150 nan 0.000 0.516 128 F N 2.978 122.900 119.950 -0.047 0.000 2.529 128 F HA 0.278 4.812 4.527 0.011 0.000 0.365 128 F C 0.960 176.738 175.800 -0.036 0.000 1.102 128 F CA 0.660 58.635 58.000 -0.043 0.000 1.271 128 F CB 0.744 39.723 39.000 -0.035 0.000 1.120 128 F HN 0.704 nan 8.300 nan 0.000 0.579 129 K N 2.387 122.260 120.400 -0.877 0.000 2.485 129 K HA 0.190 4.510 4.320 0.000 0.000 0.200 129 K C -0.454 175.517 176.600 -1.049 0.000 1.352 129 K CA 0.573 56.428 56.287 -0.719 0.000 0.953 129 K CB 0.652 32.944 32.500 -0.345 0.000 1.387 129 K HN 0.663 nan 8.250 nan 0.000 0.512 130 S N -0.036 115.011 115.700 -1.088 0.000 2.567 130 S HA 0.549 5.019 4.470 0.000 0.000 0.270 130 S C -1.559 172.924 174.600 -0.195 0.000 1.152 130 S CA -0.982 56.843 58.200 -0.625 0.000 0.835 130 S CB 1.678 64.714 63.200 -0.274 0.000 1.115 130 S HN 0.180 nan 8.310 nan 0.000 0.459 131 I N 1.128 121.751 120.570 0.089 0.000 2.607 131 I HA 0.699 4.869 4.170 0.000 0.000 0.290 131 I C -1.674 174.495 176.117 0.086 0.000 1.129 131 I CA -0.087 61.309 61.300 0.160 0.000 1.042 131 I CB 2.099 40.265 38.000 0.277 0.000 1.242 131 I HN 0.880 nan 8.210 nan 0.000 0.421 132 T N 4.562 119.150 114.554 0.057 0.000 2.881 132 T HA 0.492 4.842 4.350 0.000 0.000 0.290 132 T C -0.526 174.202 174.700 0.046 0.000 1.000 132 T CA -0.608 61.516 62.100 0.040 0.000 0.978 132 T CB 1.660 70.539 68.868 0.018 0.000 0.997 132 T HN 0.650 nan 8.240 nan 0.000 0.443 133 T N 0.999 115.580 114.554 0.045 0.000 2.925 133 T HA 0.840 5.190 4.350 0.000 0.000 0.285 133 T C -0.461 174.277 174.700 0.064 0.000 1.021 133 T CA -0.895 61.239 62.100 0.057 0.000 1.042 133 T CB 2.553 71.448 68.868 0.045 0.000 1.037 133 T HN 0.729 nan 8.240 nan 0.000 0.481 134 E N 0.000 120.259 120.200 0.099 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.466 56.400 0.110 0.000 0.976 134 E CB 0.000 29.734 29.700 0.057 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440