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 3i9b_1_H DATA FIRST_RESID 2 DATA SEQUENCE PETDFEEKMI LIRRTARMQA GGRRFRFGAL VVVGDRQGRV GLGFGKAPEV DATA SEQUENCE PLAVQKAGYY ARRNMVEVPL QNGTIPHEIE VEFGASKIVL KPAAPGTGVI DATA SEQUENCE AGAVPRAILE LAGVTDILTK ELGSRNPINI AYATMEALRQ LRTKADVERL DATA SEQUENCE RKGE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.143 177.300 -0.262 0.000 1.155 2 P CA 0.000 62.989 63.100 -0.186 0.000 0.800 2 P CB 0.000 31.596 31.700 -0.173 0.000 0.726 3 E N 0.947 121.042 120.200 -0.174 0.000 3.179 3 E HA -0.127 4.223 4.350 -0.000 0.000 0.148 3 E C 0.382 176.872 176.600 -0.182 0.000 1.916 3 E CA 1.407 57.713 56.400 -0.157 0.000 0.709 3 E CB -1.200 28.410 29.700 -0.151 0.000 1.081 3 E HN 0.753 nan 8.360 nan 0.000 0.351 4 T N 0.018 114.502 114.554 -0.117 0.000 4.036 4 T HA 0.021 4.371 4.350 -0.000 0.000 0.251 4 T C 0.357 175.026 174.700 -0.052 0.000 0.981 4 T CA 0.517 62.564 62.100 -0.088 0.000 0.945 4 T CB -0.423 68.412 68.868 -0.055 0.000 1.186 4 T HN 0.369 nan 8.240 nan 0.000 0.658 5 D N -0.265 120.102 120.400 -0.055 0.000 3.036 5 D HA -0.000 4.640 4.640 -0.000 0.000 0.244 5 D C -0.083 176.273 176.300 0.093 0.000 1.337 5 D CA -0.805 53.207 54.000 0.019 0.000 0.829 5 D CB -0.851 39.958 40.800 0.015 0.000 1.478 5 D HN 0.339 nan 8.370 nan 0.000 0.570 6 F N 1.311 121.262 119.950 0.001 0.000 2.722 6 F HA -0.046 4.480 4.527 -0.000 0.000 0.298 6 F C 0.668 176.473 175.800 0.008 0.000 1.175 6 F CA 0.387 58.389 58.000 0.004 0.000 1.462 6 F CB 0.226 39.229 39.000 0.004 0.000 1.111 6 F HN 0.325 nan 8.300 nan 0.000 0.592 7 E N 1.306 121.625 120.200 0.199 0.000 7.817 7 E HA -0.303 4.047 4.350 -0.000 0.000 0.465 7 E C -0.238 176.402 176.600 0.067 0.000 0.577 7 E CA 0.634 57.099 56.400 0.108 0.000 1.011 7 E CB -0.185 29.574 29.700 0.098 0.000 0.978 7 E HN 0.411 nan 8.360 nan 0.000 0.274 8 E N 3.246 123.471 120.200 0.042 0.000 3.651 8 E HA 0.102 4.452 4.350 -0.000 0.000 0.220 8 E C -0.955 175.654 176.600 0.015 0.000 1.222 8 E CA -0.693 55.721 56.400 0.023 0.000 1.114 8 E CB 0.347 30.063 29.700 0.026 0.000 1.278 8 E HN 0.151 nan 8.360 nan 0.000 0.412 9 K N 2.508 122.915 120.400 0.011 0.000 2.285 9 K HA 0.244 4.564 4.320 -0.000 0.000 0.286 9 K C -0.029 176.573 176.600 0.003 0.000 1.072 9 K CA -0.253 56.038 56.287 0.008 0.000 0.913 9 K CB 1.014 33.518 32.500 0.007 0.000 1.067 9 K HN 0.522 nan 8.250 nan 0.000 0.479 10 M N 4.892 124.495 119.600 0.005 0.000 2.300 10 M HA 0.134 4.614 4.480 -0.000 0.000 0.348 10 M C 0.391 176.694 176.300 0.005 0.000 1.151 10 M CA -0.466 54.838 55.300 0.006 0.000 1.046 10 M CB 0.965 33.569 32.600 0.008 0.000 1.647 10 M HN 0.415 nan 8.290 nan 0.000 0.451 11 I N 4.182 124.756 120.570 0.006 0.000 2.201 11 I HA 0.160 4.330 4.170 -0.000 0.000 0.233 11 I C 0.345 176.471 176.117 0.014 0.000 1.067 11 I CA 1.027 62.328 61.300 0.003 0.000 1.354 11 I CB 0.055 38.050 38.000 -0.008 0.000 1.108 11 I HN 0.625 nan 8.210 nan 0.000 0.411 12 L N -0.106 121.134 121.223 0.029 0.000 2.731 12 L HA 0.256 4.596 4.340 -0.000 0.000 0.256 12 L C -1.304 175.606 176.870 0.068 0.000 0.947 12 L CA -0.778 54.086 54.840 0.040 0.000 0.914 12 L CB 2.003 44.081 42.059 0.032 0.000 1.470 12 L HN 0.004 nan 8.230 nan 0.000 0.421 13 I N 0.881 121.494 120.570 0.072 0.000 3.210 13 I HA 0.778 4.948 4.170 -0.000 0.000 0.316 13 I C -0.697 175.494 176.117 0.123 0.000 1.067 13 I CA -0.530 60.834 61.300 0.107 0.000 1.047 13 I CB 1.664 39.725 38.000 0.101 0.000 1.352 13 I HN 0.830 nan 8.210 nan 0.000 0.565 14 R N 1.076 121.676 120.500 0.165 0.000 2.824 14 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 14 R C -1.493 174.869 176.300 0.103 0.000 1.035 14 R CA -0.910 55.267 56.100 0.127 0.000 0.887 14 R CB 0.909 31.268 30.300 0.099 0.000 1.262 14 R HN 0.763 nan 8.270 nan 0.000 0.487 15 R N 1.863 122.362 120.500 -0.002 0.000 2.247 15 R HA 0.207 4.547 4.340 -0.000 0.000 0.329 15 R C -0.731 175.513 176.300 -0.093 0.000 1.014 15 R CA -0.220 55.738 56.100 -0.237 0.000 0.907 15 R CB 1.174 31.282 30.300 -0.320 0.000 1.146 15 R HN 0.759 nan 8.270 nan 0.000 0.499 16 T N 1.839 116.346 114.554 -0.078 0.000 3.151 16 T HA 0.419 4.769 4.350 -0.000 0.000 0.332 16 T C 0.738 175.431 174.700 -0.011 0.000 1.245 16 T CA -0.577 61.518 62.100 -0.007 0.000 1.019 16 T CB 0.954 69.837 68.868 0.024 0.000 1.109 16 T HN 0.569 nan 8.240 nan 0.000 0.621 17 A N 3.336 126.162 122.820 0.009 0.000 2.532 17 A HA 0.303 4.622 4.320 -0.000 0.000 0.248 17 A C 1.499 179.002 177.584 -0.136 0.000 1.118 17 A CA -0.062 51.899 52.037 -0.126 0.000 0.805 17 A CB 0.105 18.997 19.000 -0.180 0.000 1.068 17 A HN 0.899 nan 8.150 nan 0.000 0.518 18 R N -1.244 119.132 120.500 -0.208 0.000 2.650 18 R HA 0.173 4.513 4.340 -0.000 0.000 0.212 18 R C -0.386 175.829 176.300 -0.142 0.000 0.904 18 R CA 0.554 56.572 56.100 -0.138 0.000 1.021 18 R CB 0.134 30.365 30.300 -0.115 0.000 1.519 18 R HN 1.110 nan 8.270 nan 0.000 0.639 19 M N 2.077 121.553 119.600 -0.207 0.000 4.045 19 M HA -0.179 4.301 4.480 -0.000 0.000 0.157 19 M C -1.737 174.496 176.300 -0.113 0.000 1.532 19 M CA 0.776 55.977 55.300 -0.166 0.000 1.096 19 M CB 0.011 32.537 32.600 -0.123 0.000 1.346 19 M HN 0.171 nan 8.290 nan 0.000 0.193 20 Q N 3.726 123.462 119.800 -0.106 0.000 2.359 20 Q HA 0.820 5.160 4.340 -0.000 0.000 0.274 20 Q C -0.718 175.247 176.000 -0.059 0.000 1.074 20 Q CA 0.132 55.893 55.803 -0.071 0.000 0.810 20 Q CB 2.156 30.857 28.738 -0.063 0.000 1.342 20 Q HN 1.233 nan 8.270 nan 0.000 0.427 21 A N 0.998 123.793 122.820 -0.042 0.000 2.616 21 A HA 0.241 4.561 4.320 -0.000 0.000 0.242 21 A C 1.212 178.777 177.584 -0.031 0.000 0.987 21 A CA 1.827 53.845 52.037 -0.032 0.000 0.800 21 A CB -0.715 18.271 19.000 -0.023 0.000 0.883 21 A HN 1.481 nan 8.150 nan 0.000 0.496 22 G N 0.880 109.663 108.800 -0.027 0.000 2.195 22 G HA2 0.301 4.261 3.960 -0.000 0.000 0.246 22 G HA3 0.301 4.261 3.960 -0.000 0.000 0.246 22 G C 1.386 176.271 174.900 -0.026 0.000 0.984 22 G CA 0.809 45.897 45.100 -0.021 0.000 0.633 22 G HN 3.116 nan 8.290 nan 0.000 0.525 23 G N -0.871 107.900 108.800 -0.048 0.000 2.356 23 G HA2 0.605 4.565 3.960 -0.000 0.000 0.266 23 G HA3 0.605 4.565 3.960 -0.000 0.000 0.266 23 G C -0.876 173.940 174.900 -0.140 0.000 1.312 23 G CA 0.247 45.307 45.100 -0.067 0.000 0.922 23 G HN 1.269 nan 8.290 nan 0.000 0.480 24 R N -0.594 119.762 120.500 -0.240 0.000 2.686 24 R HA 0.842 5.182 4.340 -0.000 0.000 0.286 24 R C -0.843 175.041 176.300 -0.694 0.000 0.969 24 R CA -1.052 54.761 56.100 -0.478 0.000 0.898 24 R CB 2.477 32.408 30.300 -0.615 0.000 1.183 24 R HN 0.441 nan 8.270 nan 0.000 0.456 25 R N 2.472 122.629 120.500 -0.571 0.000 2.320 25 R HA 0.322 4.662 4.340 -0.000 0.000 0.319 25 R C -1.233 174.864 176.300 -0.339 0.000 0.969 25 R CA -0.395 55.491 56.100 -0.357 0.000 0.857 25 R CB 0.660 30.874 30.300 -0.142 0.000 1.160 25 R HN 0.463 nan 8.270 nan 0.000 0.491 26 F N 1.592 121.483 119.950 -0.098 0.000 2.385 26 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 26 F C 0.917 176.574 175.800 -0.238 0.000 1.100 26 F CA -0.891 56.983 58.000 -0.209 0.000 1.116 26 F CB 0.718 39.510 39.000 -0.347 0.000 1.166 26 F HN 0.176 nan 8.300 nan 0.000 0.511 27 R N 0.701 121.155 120.500 -0.078 0.000 2.893 27 R HA 0.739 5.079 4.340 -0.000 0.000 0.245 27 R C -1.715 174.419 176.300 -0.276 0.000 1.192 27 R CA -1.071 55.006 56.100 -0.039 0.000 1.077 27 R CB 1.456 31.771 30.300 0.026 0.000 1.253 27 R HN 0.522 nan 8.270 nan 0.000 0.505 28 F N -0.853 119.123 119.950 0.044 0.000 2.539 28 F HA 0.434 4.961 4.527 -0.000 0.000 0.318 28 F C 0.344 176.135 175.800 -0.014 0.000 1.135 28 F CA -0.692 57.322 58.000 0.024 0.000 0.915 28 F CB 2.416 41.416 39.000 -0.001 0.000 1.176 28 F HN 0.516 nan 8.300 nan 0.000 0.440 29 G N 1.629 110.536 108.800 0.177 0.000 2.487 29 G HA2 0.711 4.671 3.960 -0.000 0.000 0.314 29 G HA3 0.711 4.671 3.960 -0.000 0.000 0.314 29 G C -1.494 173.481 174.900 0.124 0.000 1.267 29 G CA -0.716 44.433 45.100 0.082 0.000 0.937 29 G HN 0.863 nan 8.290 nan 0.000 0.481 30 A N 2.514 125.317 122.820 -0.027 0.000 2.374 30 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 30 A C -0.990 176.624 177.584 0.050 0.000 1.094 30 A CA -0.708 51.356 52.037 0.045 0.000 0.765 30 A CB 1.830 20.837 19.000 0.012 0.000 1.268 30 A HN 0.971 nan 8.150 nan 0.000 0.438 31 L N 2.494 123.790 121.223 0.122 0.000 2.346 31 L HA 0.858 5.198 4.340 -0.000 0.000 0.276 31 L C -1.419 175.480 176.870 0.047 0.000 1.006 31 L CA -0.607 54.312 54.840 0.132 0.000 0.817 31 L CB 1.767 43.900 42.059 0.123 0.000 1.272 31 L HN 0.537 nan 8.230 nan 0.000 0.421 32 V N 4.158 124.093 119.914 0.034 0.000 3.087 32 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 32 V C -0.602 175.493 176.094 0.002 0.000 1.187 32 V CA -0.661 61.648 62.300 0.014 0.000 0.999 32 V CB 2.299 34.132 31.823 0.016 0.000 1.049 32 V HN 0.549 nan 8.190 nan 0.000 0.431 33 V N 1.548 121.455 119.914 -0.011 0.000 3.019 33 V HA 0.820 4.940 4.120 -0.000 0.000 0.317 33 V C -0.648 175.419 176.094 -0.044 0.000 1.094 33 V CA -0.811 61.474 62.300 -0.026 0.000 1.000 33 V CB 2.092 33.901 31.823 -0.024 0.000 1.060 33 V HN 0.596 nan 8.190 nan 0.000 0.443 34 V N 0.337 120.201 119.914 -0.083 0.000 2.760 34 V HA 0.972 5.092 4.120 -0.000 0.000 0.309 34 V C 0.110 176.138 176.094 -0.110 0.000 1.077 34 V CA 0.088 62.299 62.300 -0.148 0.000 0.910 34 V CB 1.939 33.552 31.823 -0.350 0.000 1.008 34 V HN 1.259 nan 8.190 nan 0.000 0.424 35 G N 2.090 110.893 108.800 0.005 0.000 2.733 35 G HA2 0.513 4.472 3.960 -0.000 0.000 0.297 35 G HA3 0.513 4.472 3.960 -0.000 0.000 0.297 35 G C -0.839 174.196 174.900 0.225 0.000 1.452 35 G CA -0.091 45.076 45.100 0.110 0.000 0.940 35 G HN 0.818 nan 8.290 nan 0.000 0.547 36 D N -0.344 120.205 120.400 0.249 0.000 2.358 36 D HA 0.112 4.751 4.640 -0.000 0.000 0.224 36 D C 0.875 177.228 176.300 0.088 0.000 1.123 36 D CA -0.647 53.452 54.000 0.165 0.000 0.833 36 D CB -0.053 40.819 40.800 0.121 0.000 0.946 36 D HN 0.548 nan 8.370 nan 0.000 0.505 37 R N -0.703 119.846 120.500 0.081 0.000 3.158 37 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 37 R C 0.407 176.732 176.300 0.042 0.000 0.900 37 R CA 0.910 57.041 56.100 0.052 0.000 0.618 37 R CB -1.498 28.826 30.300 0.040 0.000 1.061 37 R HN 0.399 nan 8.270 nan 0.000 0.471 38 Q N -1.096 118.733 119.800 0.047 0.000 2.010 38 Q HA 0.162 4.501 4.340 -0.000 0.000 0.215 38 Q C 0.776 176.799 176.000 0.038 0.000 0.697 38 Q CA 1.242 57.067 55.803 0.037 0.000 0.855 38 Q CB 1.271 30.029 28.738 0.033 0.000 1.235 38 Q HN 0.477 nan 8.270 nan 0.000 0.442 39 G N 0.740 109.570 108.800 0.049 0.000 2.665 39 G HA2 0.005 3.965 3.960 -0.000 0.000 0.220 39 G HA3 0.005 3.965 3.960 -0.000 0.000 0.220 39 G C -0.711 174.221 174.900 0.054 0.000 1.002 39 G CA -0.453 44.674 45.100 0.044 0.000 0.893 39 G HN 0.015 nan 8.290 nan 0.000 0.586 40 R N 0.995 121.541 120.500 0.076 0.000 2.402 40 R HA 0.514 4.853 4.340 -0.000 0.000 0.290 40 R C -0.369 175.976 176.300 0.074 0.000 1.321 40 R CA -0.405 55.752 56.100 0.095 0.000 1.283 40 R CB 1.925 32.323 30.300 0.164 0.000 1.111 40 R HN 0.116 nan 8.270 nan 0.000 0.578 41 V N 0.574 120.507 119.914 0.032 0.000 2.612 41 V HA 0.727 4.846 4.120 -0.000 0.000 0.301 41 V C 0.723 176.798 176.094 -0.033 0.000 1.046 41 V CA -0.905 61.394 62.300 -0.002 0.000 0.946 41 V CB 1.880 33.706 31.823 0.004 0.000 1.003 41 V HN 0.771 nan 8.190 nan 0.000 0.459 42 G N 2.816 111.574 108.800 -0.071 0.000 2.666 42 G HA2 0.619 4.579 3.960 -0.000 0.000 0.303 42 G HA3 0.619 4.579 3.960 -0.000 0.000 0.303 42 G C -1.742 173.134 174.900 -0.040 0.000 1.412 42 G CA -0.489 44.566 45.100 -0.075 0.000 0.979 42 G HN 0.611 nan 8.290 nan 0.000 0.507 43 L N 2.299 123.525 121.223 0.005 0.000 2.329 43 L HA 0.938 5.278 4.340 -0.000 0.000 0.279 43 L C 0.109 177.027 176.870 0.080 0.000 1.014 43 L CA -0.648 54.205 54.840 0.023 0.000 0.814 43 L CB 2.011 44.082 42.059 0.019 0.000 1.257 43 L HN 0.684 nan 8.230 nan 0.000 0.424 44 G N 3.811 112.660 108.800 0.082 0.000 2.733 44 G HA2 0.376 4.336 3.960 -0.000 0.000 0.289 44 G HA3 0.376 4.336 3.960 -0.000 0.000 0.289 44 G C -1.908 173.069 174.900 0.129 0.000 1.473 44 G CA -0.445 44.738 45.100 0.139 0.000 1.123 44 G HN 0.493 nan 8.290 nan 0.000 0.544 45 F N 3.666 123.598 119.950 -0.029 0.000 2.375 45 F HA 0.657 5.184 4.527 -0.000 0.000 0.362 45 F C 0.510 176.235 175.800 -0.125 0.000 1.129 45 F CA -1.203 56.759 58.000 -0.063 0.000 1.154 45 F CB 1.156 40.146 39.000 -0.016 0.000 1.205 45 F HN 0.475 nan 8.300 nan 0.000 0.513 46 G N 6.610 115.061 108.800 -0.582 0.000 2.335 46 G HA2 0.519 4.479 3.960 -0.000 0.000 0.316 46 G HA3 0.519 4.479 3.960 -0.000 0.000 0.316 46 G C -1.540 172.954 174.900 -0.678 0.000 1.129 46 G CA -0.920 43.879 45.100 -0.501 0.000 0.899 46 G HN 0.722 nan 8.290 nan 0.000 0.448 47 K N 0.952 121.026 120.400 -0.544 0.000 2.443 47 K HA 0.841 5.161 4.320 -0.000 0.000 0.252 47 K C -0.760 175.776 176.600 -0.106 0.000 0.933 47 K CA -0.877 55.210 56.287 -0.333 0.000 0.792 47 K CB 2.577 34.867 32.500 -0.350 0.000 1.185 47 K HN 0.683 nan 8.250 nan 0.000 0.425 48 A N 2.271 125.087 122.820 -0.007 0.000 2.557 48 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 48 A C -2.500 175.163 177.584 0.132 0.000 1.139 48 A CA -1.099 50.962 52.037 0.039 0.000 0.665 48 A CB 0.991 19.998 19.000 0.012 0.000 1.285 48 A HN 0.572 nan 8.150 nan 0.000 0.433 49 P HA 0.109 nan 4.420 nan 0.000 0.237 49 P C -0.013 177.465 177.300 0.295 0.000 1.178 49 P CA 1.132 64.364 63.100 0.221 0.000 0.766 49 P CB 0.466 32.247 31.700 0.134 0.000 0.876 50 E N -0.775 119.491 120.200 0.110 0.000 2.292 50 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 50 E C 0.987 177.432 176.600 -0.259 0.000 0.881 50 E CA -0.644 55.671 56.400 -0.141 0.000 0.754 50 E CB 1.718 31.362 29.700 -0.093 0.000 1.201 50 E HN -0.330 nan 8.360 nan 0.000 0.425 51 V N 2.958 122.533 119.914 -0.566 0.000 2.252 51 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 51 V C -1.126 174.857 176.094 -0.186 0.000 1.056 51 V CA 1.675 63.747 62.300 -0.381 0.000 1.022 51 V CB -1.801 29.759 31.823 -0.438 0.000 0.641 51 V HN 0.587 nan 8.190 nan 0.000 0.445 52 P HA -0.129 nan 4.420 nan 0.000 0.215 52 P C 2.112 179.372 177.300 -0.065 0.000 1.157 52 P CA 1.535 64.578 63.100 -0.094 0.000 0.874 52 P CB -0.150 31.498 31.700 -0.086 0.000 0.790 53 L N -1.142 120.040 121.223 -0.068 0.000 2.012 53 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 53 L C 2.517 179.365 176.870 -0.036 0.000 1.073 53 L CA 1.894 56.709 54.840 -0.041 0.000 0.748 53 L CB -1.286 40.753 42.059 -0.034 0.000 0.891 53 L HN -0.037 nan 8.230 nan 0.000 0.431 54 A N -0.432 122.363 122.820 -0.043 0.000 1.873 54 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 54 A C 2.292 179.852 177.584 -0.040 0.000 1.186 54 A CA 1.578 53.592 52.037 -0.038 0.000 0.616 54 A CB -0.900 18.090 19.000 -0.017 0.000 0.823 54 A HN 0.182 nan 8.150 nan 0.000 0.442 55 V N 0.058 119.947 119.914 -0.041 0.000 2.546 55 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 55 V C 2.692 178.784 176.094 -0.003 0.000 1.076 55 V CA 2.380 64.665 62.300 -0.025 0.000 1.087 55 V CB -0.664 31.139 31.823 -0.033 0.000 0.674 55 V HN 0.692 nan 8.190 nan 0.000 0.470 56 Q N 0.131 119.930 119.800 -0.001 0.000 2.212 56 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 56 Q C 2.141 178.169 176.000 0.047 0.000 0.950 56 Q CA 1.345 57.164 55.803 0.026 0.000 0.863 56 Q CB -0.222 28.531 28.738 0.024 0.000 0.944 56 Q HN 0.526 nan 8.270 nan 0.000 0.465 57 K N -0.149 120.262 120.400 0.018 0.000 2.160 57 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 57 K C 1.857 178.568 176.600 0.186 0.000 1.047 57 K CA 1.044 57.343 56.287 0.019 0.000 0.930 57 K CB -0.250 32.294 32.500 0.073 0.000 0.720 57 K HN 0.271 nan 8.250 nan 0.000 0.450 58 A N 1.420 124.330 122.820 0.150 0.000 2.084 58 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 58 A C 2.158 179.840 177.584 0.164 0.000 1.161 58 A CA 1.937 54.075 52.037 0.169 0.000 0.653 58 A CB -1.070 17.969 19.000 0.065 0.000 0.802 58 A HN 0.461 nan 8.150 nan 0.000 0.457 59 G N -0.888 107.988 108.800 0.127 0.000 2.736 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 59 G C 1.259 176.238 174.900 0.132 0.000 1.327 59 G CA 1.213 46.383 45.100 0.115 0.000 0.818 59 G HN 0.431 nan 8.290 nan 0.000 0.611 60 Y N 0.582 120.796 120.300 -0.144 0.000 2.038 60 Y HA -0.295 4.255 4.550 -0.000 0.000 0.266 60 Y C 2.817 178.615 175.900 -0.171 0.000 1.220 60 Y CA 1.846 59.812 58.100 -0.225 0.000 1.107 60 Y CB -1.387 36.805 38.460 -0.447 0.000 0.932 60 Y HN 0.317 nan 8.280 nan 0.000 0.500 61 Y N -1.065 119.336 120.300 0.169 0.000 2.030 61 Y HA -0.294 4.256 4.550 -0.000 0.000 0.274 61 Y C 2.689 178.618 175.900 0.049 0.000 1.153 61 Y CA 1.051 59.203 58.100 0.087 0.000 1.115 61 Y CB -1.524 36.969 38.460 0.055 0.000 0.969 61 Y HN 0.122 nan 8.280 nan 0.000 0.488 62 A N 0.353 123.292 122.820 0.198 0.000 1.909 62 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 62 A C 2.292 179.864 177.584 -0.020 0.000 1.223 62 A CA 2.835 54.909 52.037 0.062 0.000 0.658 62 A CB -0.876 18.124 19.000 0.000 0.000 0.831 62 A HN 0.528 nan 8.150 nan 0.000 0.462 63 R N -1.811 118.657 120.500 -0.053 0.000 2.119 63 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 63 R C 2.312 178.605 176.300 -0.012 0.000 1.088 63 R CA 0.940 56.977 56.100 -0.104 0.000 0.984 63 R CB -0.176 30.056 30.300 -0.112 0.000 0.884 63 R HN 0.492 nan 8.270 nan 0.000 0.447 64 R N 0.872 121.398 120.500 0.042 0.000 2.357 64 R HA -0.060 4.280 4.340 -0.000 0.000 0.202 64 R C -0.371 175.973 176.300 0.073 0.000 1.047 64 R CA 0.598 56.739 56.100 0.068 0.000 1.034 64 R CB -0.098 30.268 30.300 0.109 0.000 0.875 64 R HN 0.001 nan 8.270 nan 0.000 0.473 65 N N -0.184 118.551 118.700 0.058 0.000 2.607 65 N HA 0.148 4.888 4.740 -0.000 0.000 0.271 65 N C -1.333 174.190 175.510 0.021 0.000 1.142 65 N CA -0.392 52.689 53.050 0.053 0.000 0.810 65 N CB 0.861 39.399 38.487 0.084 0.000 1.306 65 N HN -0.149 nan 8.380 nan 0.000 0.536 66 M N 1.967 121.576 119.600 0.016 0.000 2.517 66 M HA 0.706 5.186 4.480 -0.000 0.000 0.248 66 M C -1.169 175.142 176.300 0.019 0.000 0.923 66 M CA -1.121 54.183 55.300 0.006 0.000 1.314 66 M CB 1.483 34.093 32.600 0.016 0.000 1.392 66 M HN 0.126 nan 8.290 nan 0.000 0.711 67 V N 0.501 120.430 119.914 0.025 0.000 2.901 67 V HA 0.266 4.386 4.120 -0.000 0.000 0.257 67 V C -1.917 174.197 176.094 0.033 0.000 1.709 67 V CA -0.813 61.504 62.300 0.027 0.000 0.926 67 V CB 1.991 33.827 31.823 0.022 0.000 1.291 67 V HN 0.841 nan 8.190 nan 0.000 0.460 68 E N 5.753 125.972 120.200 0.032 0.000 1.858 68 E HA 0.437 4.786 4.350 -0.000 0.000 0.267 68 E C -0.723 175.896 176.600 0.031 0.000 1.215 68 E CA -0.371 56.048 56.400 0.032 0.000 0.952 68 E CB 1.128 30.845 29.700 0.028 0.000 1.058 68 E HN 0.455 nan 8.360 nan 0.000 0.407 69 V N 6.142 126.075 119.914 0.032 0.000 2.304 69 V HA 0.219 4.339 4.120 -0.000 0.000 0.262 69 V C -1.758 174.352 176.094 0.027 0.000 1.061 69 V CA -1.802 60.517 62.300 0.032 0.000 0.872 69 V CB 0.278 32.120 31.823 0.032 0.000 1.077 69 V HN 0.726 nan 8.190 nan 0.000 0.480 70 P HA 0.160 nan 4.420 nan 0.000 0.269 70 P C -0.400 176.908 177.300 0.014 0.000 1.252 70 P CA 0.077 63.185 63.100 0.012 0.000 0.780 70 P CB 0.895 32.594 31.700 -0.001 0.000 0.829 71 L N 3.558 124.789 121.223 0.013 0.000 2.350 71 L HA 0.247 4.586 4.340 -0.000 0.000 0.275 71 L C 0.827 177.702 176.870 0.008 0.000 1.099 71 L CA -0.229 54.619 54.840 0.014 0.000 0.808 71 L CB 0.919 42.987 42.059 0.015 0.000 1.149 71 L HN 0.312 nan 8.230 nan 0.000 0.442 72 Q N 3.510 123.315 119.800 0.009 0.000 2.607 72 Q HA 0.246 4.586 4.340 -0.000 0.000 0.247 72 Q C -0.519 175.485 176.000 0.007 0.000 1.033 72 Q CA -0.183 55.623 55.803 0.004 0.000 0.769 72 Q CB 0.274 29.014 28.738 0.003 0.000 1.169 72 Q HN 0.521 nan 8.270 nan 0.000 0.508 73 N N 1.766 120.470 118.700 0.006 0.000 2.741 73 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 73 N C 0.431 175.947 175.510 0.009 0.000 1.115 73 N CA 1.309 54.363 53.050 0.007 0.000 0.724 73 N CB -1.390 37.100 38.487 0.006 0.000 1.090 73 N HN 0.882 nan 8.380 nan 0.000 0.558 74 G N -2.570 106.237 108.800 0.011 0.000 2.159 74 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 74 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 74 G C 0.114 175.023 174.900 0.015 0.000 0.986 74 G CA 1.000 46.108 45.100 0.013 0.000 0.651 74 G HN 0.808 nan 8.290 nan 0.000 0.523 75 T N -0.720 113.844 114.554 0.017 0.000 2.573 75 T HA 0.781 5.131 4.350 -0.000 0.000 0.259 75 T C -0.113 174.605 174.700 0.029 0.000 0.886 75 T CA -0.059 62.054 62.100 0.022 0.000 1.110 75 T CB 1.029 69.909 68.868 0.022 0.000 1.421 75 T HN 0.640 nan 8.240 nan 0.000 0.523 76 I N 1.791 122.386 120.570 0.041 0.000 2.863 76 I HA 0.433 4.602 4.170 -0.000 0.000 0.311 76 I C -1.487 174.667 176.117 0.062 0.000 1.026 76 I CA -2.676 58.661 61.300 0.061 0.000 1.077 76 I CB 2.067 40.123 38.000 0.092 0.000 1.262 76 I HN 0.470 nan 8.210 nan 0.000 0.461 77 P HA -0.070 nan 4.420 nan 0.000 0.225 77 P C -0.304 177.022 177.300 0.042 0.000 1.156 77 P CA 1.507 64.588 63.100 -0.031 0.000 0.787 77 P CB -0.006 31.587 31.700 -0.178 0.000 0.802 78 H N -2.692 116.382 119.070 0.007 0.000 2.967 78 H HA 0.517 5.073 4.556 -0.000 0.000 0.318 78 H C -1.345 173.987 175.328 0.007 0.000 1.375 78 H CA -1.342 54.710 56.048 0.007 0.000 1.132 78 H CB 0.449 30.215 29.762 0.007 0.000 1.848 78 H HN -0.267 nan 8.280 nan 0.000 0.524 79 E N 1.787 122.007 120.200 0.033 0.000 2.200 79 E HA 0.446 4.796 4.350 -0.000 0.000 0.283 79 E C -0.584 175.903 176.600 -0.188 0.000 1.015 79 E CA -0.755 55.609 56.400 -0.059 0.000 0.819 79 E CB 1.409 31.098 29.700 -0.019 0.000 1.081 79 E HN 0.600 nan 8.360 nan 0.000 0.397 80 I N -1.701 118.760 120.570 -0.181 0.000 2.656 80 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 80 I C -1.131 174.931 176.117 -0.092 0.000 1.144 80 I CA -1.083 60.103 61.300 -0.190 0.000 1.038 80 I CB 2.262 40.089 38.000 -0.288 0.000 1.244 80 I HN 0.526 nan 8.210 nan 0.000 0.420 81 E N 5.202 125.364 120.200 -0.065 0.000 2.210 81 E HA 0.824 5.174 4.350 -0.000 0.000 0.266 81 E C -1.536 175.054 176.600 -0.017 0.000 0.883 81 E CA -1.018 55.363 56.400 -0.031 0.000 0.761 81 E CB 2.687 32.374 29.700 -0.020 0.000 1.156 81 E HN 0.492 nan 8.360 nan 0.000 0.412 82 V N 2.135 122.050 119.914 0.002 0.000 2.925 82 V HA 0.327 4.447 4.120 -0.000 0.000 0.311 82 V C -0.910 175.216 176.094 0.052 0.000 1.104 82 V CA -0.957 61.357 62.300 0.023 0.000 0.954 82 V CB 2.146 33.982 31.823 0.022 0.000 1.022 82 V HN 0.760 nan 8.190 nan 0.000 0.427 83 E N 2.442 122.685 120.200 0.073 0.000 2.195 83 E HA 0.546 4.896 4.350 -0.000 0.000 0.271 83 E C -1.475 175.239 176.600 0.190 0.000 0.923 83 E CA -0.445 56.015 56.400 0.099 0.000 0.790 83 E CB 2.338 32.070 29.700 0.053 0.000 1.155 83 E HN 0.486 nan 8.360 nan 0.000 0.402 84 F N 2.940 122.895 119.950 0.008 0.000 2.443 84 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 84 F C 0.889 176.692 175.800 0.006 0.000 1.090 84 F CA 0.004 58.012 58.000 0.013 0.000 1.129 84 F CB 0.254 39.278 39.000 0.040 0.000 1.367 84 F HN 0.673 nan 8.300 nan 0.000 0.465 85 G N 3.629 112.305 108.800 -0.207 0.000 2.846 85 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.317 85 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.317 85 G C 0.925 175.774 174.900 -0.084 0.000 1.210 85 G CA 0.392 45.366 45.100 -0.209 0.000 0.972 85 G HN 1.376 nan 8.290 nan 0.000 0.567 86 A N 0.023 122.806 122.820 -0.063 0.000 2.379 86 A HA 0.694 5.014 4.320 -0.000 0.000 0.236 86 A C 0.925 178.516 177.584 0.012 0.000 1.272 86 A CA 1.505 53.528 52.037 -0.023 0.000 0.886 86 A CB 0.076 19.060 19.000 -0.027 0.000 0.962 86 A HN 1.207 nan 8.150 nan 0.000 0.504 87 S N 0.227 115.955 115.700 0.046 0.000 2.454 87 S HA 0.531 5.001 4.470 -0.000 0.000 0.306 87 S C -0.398 174.249 174.600 0.078 0.000 1.100 87 S CA -0.583 57.664 58.200 0.078 0.000 1.087 87 S CB 1.625 64.910 63.200 0.141 0.000 1.019 87 S HN 0.429 nan 8.310 nan 0.000 0.480 88 K N 2.693 123.124 120.400 0.050 0.000 2.397 88 K HA 0.643 4.963 4.320 -0.000 0.000 0.253 88 K C -1.566 175.052 176.600 0.029 0.000 0.932 88 K CA -0.574 55.737 56.287 0.039 0.000 0.795 88 K CB 1.396 33.909 32.500 0.022 0.000 1.159 88 K HN 0.657 nan 8.250 nan 0.000 0.424 89 I N 4.068 124.653 120.570 0.025 0.000 2.647 89 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 89 I C -1.434 174.684 176.117 0.001 0.000 1.078 89 I CA -1.024 60.283 61.300 0.012 0.000 1.048 89 I CB 1.970 39.976 38.000 0.010 0.000 1.239 89 I HN 0.351 nan 8.210 nan 0.000 0.421 90 V N 6.375 126.288 119.914 -0.003 0.000 2.483 90 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 90 V C -0.788 175.301 176.094 -0.010 0.000 1.027 90 V CA -0.634 61.660 62.300 -0.009 0.000 0.855 90 V CB 1.326 33.145 31.823 -0.007 0.000 0.995 90 V HN 0.460 nan 8.190 nan 0.000 0.424 91 L N 4.478 125.691 121.223 -0.017 0.000 2.316 91 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 91 L C -0.084 176.781 176.870 -0.009 0.000 1.006 91 L CA -0.014 54.821 54.840 -0.009 0.000 0.836 91 L CB 1.555 43.610 42.059 -0.007 0.000 1.221 91 L HN 0.671 nan 8.230 nan 0.000 0.418 92 K N 5.615 126.015 120.400 0.001 0.000 2.274 92 K HA 0.552 4.872 4.320 -0.000 0.000 0.262 92 K C -2.528 174.082 176.600 0.016 0.000 0.961 92 K CA -1.856 54.435 56.287 0.006 0.000 0.833 92 K CB 1.751 34.253 32.500 0.004 0.000 1.102 92 K HN 0.184 nan 8.250 nan 0.000 0.436 93 P HA 0.108 nan 4.420 nan 0.000 0.272 93 P C -1.214 176.099 177.300 0.022 0.000 1.223 93 P CA -0.173 62.946 63.100 0.031 0.000 0.784 93 P CB 1.546 33.274 31.700 0.045 0.000 0.923 94 A N 1.523 124.354 122.820 0.019 0.000 2.504 94 A HA 0.788 5.108 4.320 -0.000 0.000 0.285 94 A C -0.724 176.869 177.584 0.014 0.000 1.261 94 A CA -0.548 51.498 52.037 0.015 0.000 0.741 94 A CB 0.944 19.951 19.000 0.012 0.000 1.327 94 A HN 0.567 nan 8.150 nan 0.000 0.441 95 A N -0.170 122.657 122.820 0.011 0.000 2.252 95 A HA 0.784 5.104 4.320 -0.000 0.000 0.305 95 A C -2.666 174.924 177.584 0.009 0.000 1.097 95 A CA -1.663 50.380 52.037 0.010 0.000 0.849 95 A CB -0.410 18.595 19.000 0.008 0.000 1.142 95 A HN 0.478 nan 8.150 nan 0.000 0.499 96 P HA 0.341 nan 4.420 nan 0.000 0.268 96 P C 0.803 178.107 177.300 0.007 0.000 1.205 96 P CA 1.785 64.890 63.100 0.008 0.000 0.771 96 P CB 0.791 32.495 31.700 0.007 0.000 0.858 97 G N 1.574 110.378 108.800 0.007 0.000 2.194 97 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.236 97 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.236 97 G C 1.095 175.999 174.900 0.006 0.000 0.987 97 G CA 0.484 45.587 45.100 0.006 0.000 0.635 97 G HN 0.466 nan 8.290 nan 0.000 0.520 98 T N 0.524 115.082 114.554 0.007 0.000 2.867 98 T HA 0.377 4.727 4.350 -0.000 0.000 0.268 98 T C 1.843 176.547 174.700 0.006 0.000 1.057 98 T CA 2.040 64.144 62.100 0.007 0.000 1.136 98 T CB -0.334 68.539 68.868 0.008 0.000 0.874 98 T HN 2.289 nan 8.240 nan 0.000 0.466 99 G N 0.295 109.099 108.800 0.007 0.000 2.663 99 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 99 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 99 G C -0.667 174.237 174.900 0.007 0.000 1.288 99 G CA -0.708 44.395 45.100 0.006 0.000 0.836 99 G HN 0.476 nan 8.290 nan 0.000 0.584 100 V N 2.086 122.004 119.914 0.007 0.000 2.247 100 V HA 0.413 4.533 4.120 -0.000 0.000 0.262 100 V C 1.058 177.155 176.094 0.005 0.000 1.096 100 V CA -0.677 61.627 62.300 0.007 0.000 0.895 100 V CB 0.597 32.424 31.823 0.007 0.000 1.141 100 V HN 0.977 nan 8.190 nan 0.000 0.478 101 I N 2.035 122.608 120.570 0.005 0.000 2.322 101 I HA 0.891 5.061 4.170 -0.000 0.000 0.292 101 I C 0.063 176.181 176.117 0.002 0.000 1.060 101 I CA 0.045 61.347 61.300 0.003 0.000 1.309 101 I CB 0.272 38.274 38.000 0.004 0.000 1.415 101 I HN 0.558 nan 8.210 nan 0.000 0.492 102 A N 4.172 126.993 122.820 0.001 0.000 2.544 102 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 102 A C -0.174 177.409 177.584 -0.001 0.000 1.055 102 A CA -0.278 51.759 52.037 -0.000 0.000 0.651 102 A CB 0.474 19.473 19.000 -0.001 0.000 1.296 102 A HN 1.027 nan 8.150 nan 0.000 0.431 103 G N -0.564 108.234 108.800 -0.003 0.000 2.544 103 G HA2 0.578 4.538 3.960 -0.000 0.000 0.242 103 G HA3 0.578 4.538 3.960 -0.000 0.000 0.242 103 G C 1.217 176.114 174.900 -0.005 0.000 1.247 103 G CA 0.559 45.656 45.100 -0.004 0.000 0.840 103 G HN 2.024 nan 8.290 nan 0.000 0.578 104 A N 1.319 124.136 122.820 -0.005 0.000 1.894 104 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 104 A C 2.609 180.188 177.584 -0.009 0.000 1.237 104 A CA 2.544 54.578 52.037 -0.005 0.000 0.660 104 A CB -1.001 17.997 19.000 -0.003 0.000 0.835 104 A HN 0.713 nan 8.150 nan 0.000 0.461 105 V N 1.360 121.266 119.914 -0.014 0.000 2.214 105 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 105 V C 0.066 176.144 176.094 -0.026 0.000 1.047 105 V CA 2.593 64.879 62.300 -0.024 0.000 0.998 105 V CB -1.773 30.030 31.823 -0.034 0.000 0.633 105 V HN 0.538 nan 8.190 nan 0.000 0.446 106 P HA -0.220 nan 4.420 nan 0.000 0.220 106 P C 1.503 178.795 177.300 -0.014 0.000 1.144 106 P CA 1.697 64.784 63.100 -0.021 0.000 0.800 106 P CB -0.088 31.603 31.700 -0.015 0.000 0.772 107 R N 0.670 121.164 120.500 -0.010 0.000 2.089 107 R HA -0.094 4.246 4.340 -0.000 0.000 0.222 107 R C 2.290 178.587 176.300 -0.005 0.000 1.151 107 R CA 1.746 57.843 56.100 -0.005 0.000 0.908 107 R CB -1.320 28.978 30.300 -0.003 0.000 0.813 107 R HN -0.024 nan 8.270 nan 0.000 0.440 108 A N 1.397 124.213 122.820 -0.006 0.000 1.879 108 A HA -0.346 3.974 4.320 -0.000 0.000 0.234 108 A C 2.254 179.835 177.584 -0.006 0.000 1.742 108 A CA 2.785 54.819 52.037 -0.005 0.000 0.775 108 A CB -1.448 17.546 19.000 -0.010 0.000 0.849 108 A HN 0.574 nan 8.150 nan 0.000 0.487 109 I N -0.626 119.935 120.570 -0.014 0.000 2.132 109 I HA -0.390 3.780 4.170 -0.000 0.000 0.238 109 I C 2.481 178.595 176.117 -0.003 0.000 1.012 109 I CA 2.219 63.510 61.300 -0.014 0.000 1.288 109 I CB -0.701 37.284 38.000 -0.024 0.000 0.997 109 I HN 0.411 nan 8.210 nan 0.000 0.402 110 L N 0.007 121.229 121.223 -0.002 0.000 2.127 110 L HA -0.214 4.125 4.340 -0.000 0.000 0.211 110 L C 2.603 179.480 176.870 0.011 0.000 1.089 110 L CA 1.306 56.149 54.840 0.006 0.000 0.757 110 L CB -0.665 41.397 42.059 0.005 0.000 0.899 110 L HN 0.360 nan 8.230 nan 0.000 0.434 111 E N 0.603 120.808 120.200 0.009 0.000 2.001 111 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 111 E C 1.605 178.217 176.600 0.020 0.000 1.002 111 E CA 0.989 57.397 56.400 0.014 0.000 0.819 111 E CB -0.310 29.397 29.700 0.012 0.000 0.769 111 E HN 0.437 nan 8.360 nan 0.000 0.454 112 L N 0.441 121.676 121.223 0.021 0.000 3.327 112 L HA -0.021 4.319 4.340 -0.000 0.000 0.271 112 L C 1.124 178.016 176.870 0.037 0.000 1.182 112 L CA 0.079 54.938 54.840 0.032 0.000 0.964 112 L CB -0.698 41.378 42.059 0.027 0.000 1.300 112 L HN 0.146 nan 8.230 nan 0.000 0.416 113 A N -1.345 121.494 122.820 0.032 0.000 2.733 113 A HA 0.570 4.890 4.320 -0.000 0.000 0.232 113 A C 1.029 178.631 177.584 0.031 0.000 1.251 113 A CA 0.413 52.470 52.037 0.034 0.000 1.015 113 A CB 0.512 19.527 19.000 0.026 0.000 1.291 113 A HN 0.518 nan 8.150 nan 0.000 0.595 114 G N 0.128 108.945 108.800 0.028 0.000 3.050 114 G HA2 0.149 4.109 3.960 -0.000 0.000 0.234 114 G HA3 0.149 4.109 3.960 -0.000 0.000 0.234 114 G C 0.698 175.610 174.900 0.019 0.000 1.521 114 G CA 0.689 45.803 45.100 0.023 0.000 1.090 114 G HN 1.966 nan 8.290 nan 0.000 0.556 115 V N -1.584 118.342 119.914 0.019 0.000 4.665 115 V HA -0.015 4.105 4.120 -0.000 0.000 0.459 115 V C 1.075 177.178 176.094 0.015 0.000 0.691 115 V CA 2.648 64.958 62.300 0.017 0.000 1.763 115 V CB -1.853 29.982 31.823 0.019 0.000 2.086 115 V HN 2.278 nan 8.190 nan 0.000 0.494 116 T N 0.618 115.180 114.554 0.013 0.000 3.022 116 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 116 T C 0.216 174.922 174.700 0.010 0.000 1.060 116 T CA 0.611 62.718 62.100 0.011 0.000 1.013 116 T CB 0.130 69.004 68.868 0.010 0.000 0.982 116 T HN 0.923 nan 8.240 nan 0.000 0.508 117 D N 1.075 121.482 120.400 0.011 0.000 2.476 117 D HA 0.593 5.233 4.640 -0.000 0.000 0.251 117 D C -1.393 174.915 176.300 0.013 0.000 1.291 117 D CA -0.374 53.632 54.000 0.011 0.000 0.939 117 D CB 2.117 42.923 40.800 0.010 0.000 1.221 117 D HN 0.129 nan 8.370 nan 0.000 0.567 118 I N 1.146 121.723 120.570 0.011 0.000 2.787 118 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 118 I C -1.963 174.160 176.117 0.009 0.000 1.365 118 I CA -0.482 60.825 61.300 0.012 0.000 1.029 118 I CB 2.217 40.225 38.000 0.014 0.000 1.313 118 I HN 0.254 nan 8.210 nan 0.000 0.431 119 L N 6.416 127.645 121.223 0.009 0.000 2.272 119 L HA 0.734 5.074 4.340 -0.000 0.000 0.289 119 L C -0.212 176.660 176.870 0.004 0.000 1.032 119 L CA -0.320 54.523 54.840 0.006 0.000 0.810 119 L CB 1.412 43.474 42.059 0.006 0.000 1.205 119 L HN 0.742 nan 8.230 nan 0.000 0.422 120 T N -0.277 114.278 114.554 0.002 0.000 2.896 120 T HA 0.757 5.107 4.350 -0.000 0.000 0.297 120 T C -0.783 173.917 174.700 0.000 0.000 1.108 120 T CA -0.934 61.167 62.100 0.000 0.000 1.004 120 T CB 2.807 71.674 68.868 -0.000 0.000 1.159 120 T HN 0.307 nan 8.240 nan 0.000 0.499 121 K N 0.351 120.751 120.400 -0.000 0.000 2.477 121 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 121 K C -1.294 175.307 176.600 0.002 0.000 0.952 121 K CA -0.554 55.733 56.287 0.001 0.000 0.826 121 K CB 2.081 34.581 32.500 0.001 0.000 1.331 121 K HN 0.728 nan 8.250 nan 0.000 0.437 122 E N 3.995 124.196 120.200 0.003 0.000 2.055 122 E HA 0.285 4.634 4.350 -0.000 0.000 0.274 122 E C -0.438 176.165 176.600 0.006 0.000 0.949 122 E CA -0.434 55.969 56.400 0.005 0.000 0.775 122 E CB 0.870 30.572 29.700 0.003 0.000 1.097 122 E HN 0.383 nan 8.360 nan 0.000 0.404 123 L N 1.185 122.413 121.223 0.009 0.000 2.332 123 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 123 L C 0.985 177.863 176.870 0.012 0.000 1.016 123 L CA -0.559 54.286 54.840 0.009 0.000 0.809 123 L CB 1.424 43.487 42.059 0.008 0.000 1.280 123 L HN 0.784 nan 8.230 nan 0.000 0.447 124 G N 1.209 110.014 108.800 0.008 0.000 2.562 124 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.250 124 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.250 124 G C -0.157 174.748 174.900 0.008 0.000 1.269 124 G CA -0.080 45.025 45.100 0.008 0.000 0.919 124 G HN 0.967 nan 8.290 nan 0.000 0.574 125 S N -0.632 115.073 115.700 0.009 0.000 2.584 125 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 125 S C 0.579 175.187 174.600 0.013 0.000 1.311 125 S CA 0.163 58.367 58.200 0.007 0.000 1.034 125 S CB 1.694 64.896 63.200 0.003 0.000 0.939 125 S HN 0.825 nan 8.310 nan 0.000 0.513 126 R N 1.910 122.414 120.500 0.008 0.000 3.311 126 R HA 0.289 4.629 4.340 -0.000 0.000 0.332 126 R C 0.108 176.410 176.300 0.004 0.000 1.317 126 R CA -0.249 55.855 56.100 0.007 0.000 1.192 126 R CB -0.237 30.065 30.300 0.003 0.000 1.454 126 R HN 0.719 nan 8.270 nan 0.000 0.605 127 N N 1.329 120.033 118.700 0.008 0.000 2.452 127 N HA -0.010 4.730 4.740 -0.000 0.000 0.266 127 N C -1.776 173.727 175.510 -0.012 0.000 1.209 127 N CA -1.268 51.782 53.050 0.000 0.000 0.929 127 N CB 1.221 39.712 38.487 0.007 0.000 1.063 127 N HN -0.017 nan 8.380 nan 0.000 0.472 128 P HA -0.206 nan 4.420 nan 0.000 0.209 128 P C 1.644 178.891 177.300 -0.089 0.000 1.167 128 P CA 1.499 64.572 63.100 -0.046 0.000 0.941 128 P CB 0.136 31.815 31.700 -0.035 0.000 0.787 129 I N -1.057 119.440 120.570 -0.121 0.000 2.161 129 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 129 I C 1.976 177.967 176.117 -0.210 0.000 1.048 129 I CA 1.842 63.002 61.300 -0.234 0.000 1.314 129 I CB -0.786 37.077 38.000 -0.229 0.000 1.014 129 I HN 0.083 nan 8.210 nan 0.000 0.418 130 N N 0.359 119.061 118.700 0.004 0.000 2.270 130 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 130 N C 1.765 177.329 175.510 0.090 0.000 1.016 130 N CA 1.095 54.268 53.050 0.206 0.000 0.870 130 N CB -0.024 38.639 38.487 0.293 0.000 0.979 130 N HN 0.313 nan 8.380 nan 0.000 0.431 131 I N 1.343 121.914 120.570 0.001 0.000 2.546 131 I HA -0.088 4.082 4.170 -0.000 0.000 0.255 131 I C 2.278 178.341 176.117 -0.090 0.000 1.163 131 I CA 0.280 61.568 61.300 -0.019 0.000 1.457 131 I CB -1.363 36.625 38.000 -0.020 0.000 1.092 131 I HN -0.039 nan 8.210 nan 0.000 0.434 132 A N 0.907 123.618 122.820 -0.181 0.000 1.829 132 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 132 A C 2.244 179.679 177.584 -0.249 0.000 1.207 132 A CA 1.543 53.425 52.037 -0.258 0.000 0.622 132 A CB -1.506 17.233 19.000 -0.436 0.000 0.846 132 A HN 0.405 nan 8.150 nan 0.000 0.447 133 Y N 0.009 120.160 120.300 -0.247 0.000 2.348 133 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 133 Y C 2.758 178.388 175.900 -0.450 0.000 1.173 133 Y CA 0.418 58.248 58.100 -0.450 0.000 1.263 133 Y CB -0.302 37.642 38.460 -0.860 0.000 0.974 133 Y HN 0.414 nan 8.280 nan 0.000 0.547 134 A N -0.121 122.597 122.820 -0.169 0.000 1.855 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 134 A C 2.244 179.797 177.584 -0.053 0.000 1.195 134 A CA 1.873 53.861 52.037 -0.083 0.000 0.610 134 A CB -1.140 17.862 19.000 0.003 0.000 0.837 134 A HN 0.343 nan 8.150 nan 0.000 0.444 135 T N 0.522 115.046 114.554 -0.050 0.000 2.737 135 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 135 T C 1.967 176.651 174.700 -0.027 0.000 1.040 135 T CA 1.737 63.818 62.100 -0.033 0.000 1.142 135 T CB -0.314 68.532 68.868 -0.035 0.000 0.861 135 T HN 0.259 nan 8.240 nan 0.000 0.456 136 M N 1.174 120.753 119.600 -0.036 0.000 2.139 136 M HA -0.008 4.472 4.480 -0.000 0.000 0.260 136 M C 2.350 178.639 176.300 -0.019 0.000 1.078 136 M CA 1.376 56.664 55.300 -0.019 0.000 1.106 136 M CB -1.387 31.210 32.600 -0.004 0.000 1.275 136 M HN 0.066 nan 8.290 nan 0.000 0.425 137 E N 0.253 120.428 120.200 -0.042 0.000 2.339 137 E HA -0.146 4.204 4.350 -0.000 0.000 0.201 137 E C 1.825 178.421 176.600 -0.007 0.000 1.015 137 E CA 1.303 57.685 56.400 -0.030 0.000 0.841 137 E CB -0.124 29.546 29.700 -0.050 0.000 0.754 137 E HN 0.494 nan 8.360 nan 0.000 0.508 138 A N 0.200 123.014 122.820 -0.010 0.000 1.850 138 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 138 A C 2.314 179.903 177.584 0.008 0.000 1.208 138 A CA 0.524 52.558 52.037 -0.005 0.000 0.609 138 A CB -0.663 18.331 19.000 -0.010 0.000 0.860 138 A HN 0.230 nan 8.150 nan 0.000 0.448 139 L N -0.588 120.642 121.223 0.011 0.000 2.261 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.216 139 L C 2.274 179.165 176.870 0.034 0.000 1.114 139 L CA 0.924 55.780 54.840 0.026 0.000 0.777 139 L CB -0.240 41.830 42.059 0.018 0.000 0.910 139 L HN 0.361 nan 8.230 nan 0.000 0.440 140 R N 0.112 120.627 120.500 0.024 0.000 3.192 140 R HA 0.025 4.365 4.340 -0.000 0.000 0.264 140 R C 0.733 177.055 176.300 0.037 0.000 1.464 140 R CA 0.177 56.293 56.100 0.027 0.000 1.309 140 R CB 0.107 30.416 30.300 0.016 0.000 1.283 140 R HN 0.462 nan 8.270 nan 0.000 0.584 141 Q N -0.408 119.426 119.800 0.056 0.000 1.977 141 Q HA 0.157 4.497 4.340 -0.000 0.000 0.214 141 Q C -0.422 175.672 176.000 0.156 0.000 0.740 141 Q CA -0.207 55.641 55.803 0.075 0.000 0.893 141 Q CB 0.780 29.546 28.738 0.046 0.000 1.203 141 Q HN 0.272 nan 8.270 nan 0.000 0.436 142 L N 3.158 124.496 121.223 0.192 0.000 2.513 142 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 142 L C 0.032 176.956 176.870 0.089 0.000 1.187 142 L CA 0.462 55.494 54.840 0.321 0.000 0.895 142 L CB -0.016 42.158 42.059 0.193 0.000 1.147 142 L HN -0.130 nan 8.230 nan 0.000 0.483 143 R N 2.202 122.653 120.500 -0.081 0.000 2.435 143 R HA 0.290 4.630 4.340 -0.000 0.000 0.308 143 R C -0.190 175.980 176.300 -0.218 0.000 0.975 143 R CA -0.619 55.415 56.100 -0.110 0.000 0.867 143 R CB 1.274 31.552 30.300 -0.037 0.000 1.171 143 R HN 0.707 nan 8.270 nan 0.000 0.470 144 T N -1.073 113.401 114.554 -0.134 0.000 2.906 144 T HA -0.021 4.329 4.350 -0.000 0.000 0.320 144 T C 1.269 175.910 174.700 -0.099 0.000 1.088 144 T CA -0.446 61.583 62.100 -0.119 0.000 1.120 144 T CB 1.415 70.245 68.868 -0.063 0.000 1.000 144 T HN 0.542 nan 8.240 nan 0.000 0.550 145 K N 1.084 121.432 120.400 -0.086 0.000 2.442 145 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 145 K C 1.936 178.513 176.600 -0.039 0.000 1.045 145 K CA 1.017 57.269 56.287 -0.058 0.000 0.937 145 K CB -0.716 31.759 32.500 -0.041 0.000 0.757 145 K HN 0.762 nan 8.250 nan 0.000 0.474 146 A N 2.590 125.387 122.820 -0.038 0.000 1.881 146 A HA -0.200 4.120 4.320 -0.000 0.000 0.208 146 A C 1.475 179.046 177.584 -0.022 0.000 1.264 146 A CA 1.887 53.909 52.037 -0.025 0.000 0.629 146 A CB -1.029 17.957 19.000 -0.022 0.000 0.906 146 A HN 0.601 nan 8.150 nan 0.000 0.476 147 D N -0.091 120.296 120.400 -0.021 0.000 2.389 147 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 147 D C 1.347 177.639 176.300 -0.013 0.000 0.974 147 D CA 1.078 55.070 54.000 -0.014 0.000 0.923 147 D CB -0.794 40.000 40.800 -0.009 0.000 0.892 147 D HN 0.141 nan 8.370 nan 0.000 0.518 148 V N 0.621 120.521 119.914 -0.023 0.000 2.667 148 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 148 V C 2.376 178.465 176.094 -0.008 0.000 1.065 148 V CA 1.378 63.668 62.300 -0.017 0.000 1.083 148 V CB -0.291 31.514 31.823 -0.031 0.000 0.692 148 V HN 0.218 nan 8.190 nan 0.000 0.468 149 E N 0.232 120.425 120.200 -0.010 0.000 2.051 149 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 149 E C 2.307 178.906 176.600 -0.003 0.000 0.979 149 E CA 0.620 57.016 56.400 -0.006 0.000 0.803 149 E CB -0.201 29.495 29.700 -0.007 0.000 0.761 149 E HN 0.388 nan 8.360 nan 0.000 0.451 150 R N 0.545 121.043 120.500 -0.003 0.000 2.204 150 R HA -0.181 4.158 4.340 -0.000 0.000 0.253 150 R C 2.093 178.394 176.300 0.002 0.000 1.172 150 R CA 0.992 57.092 56.100 -0.001 0.000 0.994 150 R CB 0.019 30.318 30.300 -0.001 0.000 0.874 150 R HN 0.099 nan 8.270 nan 0.000 0.462 151 L N -0.362 120.863 121.223 0.003 0.000 2.116 151 L HA 0.085 4.425 4.340 -0.000 0.000 0.200 151 L C 0.509 177.383 176.870 0.005 0.000 1.084 151 L CA 1.127 55.970 54.840 0.005 0.000 0.766 151 L CB -0.800 41.264 42.059 0.008 0.000 0.930 151 L HN 0.047 nan 8.230 nan 0.000 0.453 152 R N 1.215 121.719 120.500 0.005 0.000 2.489 152 R HA 0.069 4.409 4.340 -0.000 0.000 0.287 152 R C 0.444 176.746 176.300 0.004 0.000 1.053 152 R CA -0.000 56.103 56.100 0.005 0.000 1.036 152 R CB 0.014 30.317 30.300 0.006 0.000 0.966 152 R HN 0.088 nan 8.270 nan 0.000 0.432 153 K N 0.718 121.120 120.400 0.004 0.000 3.069 153 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 153 K C 0.872 177.473 176.600 0.002 0.000 1.082 153 K CA 0.797 57.086 56.287 0.003 0.000 0.782 153 K CB -1.702 30.800 32.500 0.002 0.000 1.230 153 K HN 0.982 nan 8.250 nan 0.000 0.488 154 G N 2.100 110.902 108.800 0.003 0.000 2.605 154 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 154 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 154 G C 0.636 175.538 174.900 0.003 0.000 1.279 154 G CA 0.757 45.859 45.100 0.003 0.000 0.831 154 G HN 0.585 nan 8.290 nan 0.000 0.560 155 E N 0.000 120.202 120.200 0.003 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.402 56.400 0.003 0.000 0.976 155 E CB 0.000 29.702 29.700 0.003 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440