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 2b9p_1_K DATA FIRST_RESID 8 DATA SEQUENCE QIKLQLPAGK ATPAPPVGPA LGQHGVNIME FCKRFNAETA DKAGMILPVV DATA SEQUENCE ITVYEDKSFT FIIKTPPASF LLKKAAGIEK GSSEPKRKIV GKVTRKQIEE DATA SEQUENCE IAKTKMPDLN ANSLEAAMKI IEGTAKSMGI EVV 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 8 Q CA 0.000 55.722 55.803 -0.135 0.000 1.022 8 Q CB 0.000 28.670 28.738 -0.113 0.000 1.108 9 I N -0.051 120.475 120.570 -0.073 0.000 2.739 9 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 9 I C -1.190 174.883 176.117 -0.072 0.000 1.582 9 I CA -0.897 60.348 61.300 -0.090 0.000 1.035 9 I CB 2.258 40.165 38.000 -0.155 0.000 1.432 9 I HN 0.113 nan 8.210 nan 0.000 0.444 10 K N 5.478 125.829 120.400 -0.081 0.000 2.138 10 K HA 0.865 5.185 4.320 -0.000 0.000 0.263 10 K C -1.214 175.344 176.600 -0.070 0.000 0.965 10 K CA -0.679 55.577 56.287 -0.051 0.000 0.868 10 K CB 2.227 34.701 32.500 -0.043 0.000 1.083 10 K HN 0.406 nan 8.250 nan 0.000 0.443 11 L N 1.250 122.445 121.223 -0.045 0.000 2.341 11 L HA 0.440 4.780 4.340 -0.000 0.000 0.254 11 L C -0.834 175.984 176.870 -0.086 0.000 1.040 11 L CA -1.059 53.736 54.840 -0.074 0.000 0.837 11 L CB 2.276 44.295 42.059 -0.067 0.000 1.425 11 L HN 0.474 nan 8.230 nan 0.000 0.414 12 Q N 2.149 121.876 119.800 -0.121 0.000 2.414 12 Q HA 0.649 4.989 4.340 -0.000 0.000 0.256 12 Q C -1.631 174.268 176.000 -0.168 0.000 0.974 12 Q CA -0.213 55.507 55.803 -0.138 0.000 0.723 12 Q CB 2.331 30.983 28.738 -0.144 0.000 1.281 12 Q HN 0.411 nan 8.270 nan 0.000 0.470 13 L N 2.572 123.671 121.223 -0.206 0.000 2.333 13 L HA 0.716 5.056 4.340 -0.000 0.000 0.263 13 L C -2.336 174.418 176.870 -0.193 0.000 1.014 13 L CA -2.398 52.298 54.840 -0.240 0.000 0.820 13 L CB 2.116 43.929 42.059 -0.409 0.000 1.352 13 L HN 0.352 nan 8.230 nan 0.000 0.421 14 P HA 0.272 nan 4.420 nan 0.000 0.279 14 P C -1.014 176.235 177.300 -0.085 0.000 1.252 14 P CA -0.346 62.698 63.100 -0.094 0.000 0.811 14 P CB 1.359 33.020 31.700 -0.065 0.000 1.035 15 A N 0.840 123.638 122.820 -0.037 0.000 2.246 15 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 15 A C 1.455 179.042 177.584 0.006 0.000 1.103 15 A CA 0.140 52.174 52.037 -0.005 0.000 0.844 15 A CB -0.944 18.064 19.000 0.014 0.000 1.136 15 A HN 0.774 nan 8.150 nan 0.000 0.500 16 G N -0.745 108.071 108.800 0.026 0.000 2.343 16 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 16 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 16 G C 0.378 175.292 174.900 0.024 0.000 0.989 16 G CA 1.460 46.575 45.100 0.026 0.000 0.627 16 G HN 0.851 nan 8.290 nan 0.000 0.549 17 K N -0.181 120.226 120.400 0.013 0.000 2.221 17 K HA 0.781 5.101 4.320 -0.000 0.000 0.243 17 K C -0.262 176.349 176.600 0.018 0.000 0.968 17 K CA -0.196 56.095 56.287 0.008 0.000 0.846 17 K CB 2.299 34.791 32.500 -0.014 0.000 1.141 17 K HN 0.906 nan 8.250 nan 0.000 0.434 18 A N 1.123 123.963 122.820 0.033 0.000 2.601 18 A HA 0.339 4.659 4.320 -0.000 0.000 0.292 18 A C -0.387 177.240 177.584 0.071 0.000 1.284 18 A CA -0.287 51.794 52.037 0.073 0.000 0.893 18 A CB -0.294 18.802 19.000 0.160 0.000 1.440 18 A HN 0.846 nan 8.150 nan 0.000 0.510 19 T N -1.231 113.346 114.554 0.039 0.000 5.260 19 T HA 0.011 4.361 4.350 -0.000 0.000 0.176 19 T C -3.001 171.709 174.700 0.016 0.000 1.028 19 T CA 0.200 62.323 62.100 0.039 0.000 0.775 19 T CB -1.868 67.029 68.868 0.049 0.000 0.644 19 T HN 0.704 nan 8.240 nan 0.000 0.258 20 P HA 0.626 nan 4.420 nan 0.000 0.256 20 P C 1.627 178.922 177.300 -0.008 0.000 1.689 20 P CA 0.287 63.382 63.100 -0.009 0.000 1.124 20 P CB 0.691 32.377 31.700 -0.024 0.000 1.766 21 A N 7.360 130.180 122.820 -0.000 0.000 1.853 21 A HA -0.257 4.063 4.320 -0.000 0.000 0.255 21 A C -0.244 177.336 177.584 -0.006 0.000 2.273 21 A CA 2.519 54.556 52.037 0.000 0.000 0.797 21 A CB -2.603 16.398 19.000 0.002 0.000 0.844 21 A HN 0.392 nan 8.150 nan 0.000 0.520 22 P HA -0.132 nan 4.420 nan 0.000 0.211 22 P C -1.219 176.068 177.300 -0.021 0.000 1.179 22 P CA 2.575 65.667 63.100 -0.014 0.000 0.910 22 P CB -1.208 30.483 31.700 -0.015 0.000 0.785 23 P HA -0.035 nan 4.420 nan 0.000 0.212 23 P C 1.785 179.056 177.300 -0.048 0.000 1.180 23 P CA 1.238 64.311 63.100 -0.045 0.000 0.902 23 P CB -0.419 31.247 31.700 -0.057 0.000 0.778 24 V N -0.479 119.409 119.914 -0.043 0.000 3.647 24 V HA 0.152 4.272 4.120 -0.000 0.000 0.279 24 V C 2.497 178.581 176.094 -0.017 0.000 1.314 24 V CA 1.131 63.409 62.300 -0.038 0.000 1.125 24 V CB -0.690 31.112 31.823 -0.035 0.000 0.907 24 V HN 0.178 nan 8.190 nan 0.000 0.434 25 G N 1.446 110.240 108.800 -0.011 0.000 2.424 25 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 25 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 25 G C -0.408 174.489 174.900 -0.004 0.000 1.202 25 G CA 0.846 45.944 45.100 -0.002 0.000 0.793 25 G HN 0.503 nan 8.290 nan 0.000 0.534 26 P HA 0.020 nan 4.420 nan 0.000 0.202 26 P C 2.093 179.399 177.300 0.010 0.000 1.189 26 P CA 1.741 64.843 63.100 0.003 0.000 0.921 26 P CB -0.438 31.262 31.700 0.000 0.000 0.756 27 A N 0.101 122.918 122.820 -0.006 0.000 3.052 27 A HA -0.288 4.032 4.320 -0.000 0.000 0.233 27 A C 2.122 179.698 177.584 -0.014 0.000 0.739 27 A CA 2.351 54.372 52.037 -0.028 0.000 1.203 27 A CB -1.752 17.182 19.000 -0.110 0.000 0.692 27 A HN 0.228 nan 8.150 nan 0.000 0.482 28 L N -0.911 120.263 121.223 -0.082 0.000 2.251 28 L HA -0.384 3.956 4.340 -0.000 0.000 0.226 28 L C 2.603 179.436 176.870 -0.062 0.000 1.103 28 L CA 1.822 56.606 54.840 -0.092 0.000 0.827 28 L CB -1.151 40.838 42.059 -0.118 0.000 0.907 28 L HN 0.841 nan 8.230 nan 0.000 0.449 29 G N -1.708 107.071 108.800 -0.034 0.000 2.450 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 29 G C 1.476 176.376 174.900 0.000 0.000 1.130 29 G CA 0.829 45.917 45.100 -0.020 0.000 0.760 29 G HN 0.518 nan 8.290 nan 0.000 0.557 30 Q N -1.332 118.489 119.800 0.036 0.000 2.390 30 Q HA 0.075 4.415 4.340 -0.000 0.000 0.216 30 Q C 2.062 178.074 176.000 0.021 0.000 0.916 30 Q CA 0.115 55.936 55.803 0.030 0.000 0.911 30 Q CB 0.156 28.917 28.738 0.038 0.000 1.035 30 Q HN 0.536 nan 8.270 nan 0.000 0.541 31 H N 0.262 119.297 119.070 -0.059 0.000 2.560 31 H HA 0.050 4.606 4.556 -0.000 0.000 0.283 31 H C 0.263 175.546 175.328 -0.075 0.000 1.028 31 H CA 1.272 57.282 56.048 -0.064 0.000 1.221 31 H CB 0.009 29.728 29.762 -0.071 0.000 1.363 31 H HN 0.411 nan 8.280 nan 0.000 0.594 32 G N -0.416 108.391 108.800 0.011 0.000 3.043 32 G HA2 0.005 3.965 3.960 -0.000 0.000 0.239 32 G HA3 0.005 3.965 3.960 -0.000 0.000 0.239 32 G C -1.135 173.710 174.900 -0.092 0.000 1.042 32 G CA -0.118 44.967 45.100 -0.025 0.000 1.189 32 G HN 0.270 nan 8.290 nan 0.000 0.578 33 V N 1.556 121.380 119.914 -0.149 0.000 2.882 33 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 33 V C -0.498 175.438 176.094 -0.264 0.000 1.273 33 V CA -1.579 60.481 62.300 -0.399 0.000 0.949 33 V CB 2.019 33.467 31.823 -0.625 0.000 1.071 33 V HN 0.495 nan 8.190 nan 0.000 0.432 34 N N 4.459 123.066 118.700 -0.155 0.000 2.434 34 N HA 0.274 5.014 4.740 -0.000 0.000 0.273 34 N C 1.393 176.971 175.510 0.113 0.000 1.210 34 N CA 0.047 53.144 53.050 0.079 0.000 0.992 34 N CB 1.030 39.666 38.487 0.248 0.000 1.355 34 N HN 0.670 nan 8.380 nan 0.000 0.495 35 I N 0.748 121.340 120.570 0.037 0.000 2.185 35 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 35 I C 2.385 178.599 176.117 0.161 0.000 1.088 35 I CA 1.157 62.502 61.300 0.076 0.000 1.347 35 I CB -0.133 37.892 38.000 0.042 0.000 1.041 35 I HN 0.463 nan 8.210 nan 0.000 0.415 36 M N 0.983 120.666 119.600 0.138 0.000 2.064 36 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 36 M C 2.192 178.583 176.300 0.152 0.000 1.073 36 M CA 1.930 57.305 55.300 0.126 0.000 1.124 36 M CB -0.777 31.874 32.600 0.085 0.000 1.326 36 M HN 0.192 nan 8.290 nan 0.000 0.410 37 E N -0.553 119.751 120.200 0.173 0.000 2.021 37 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 37 E C 1.880 178.536 176.600 0.095 0.000 1.015 37 E CA 1.804 58.270 56.400 0.111 0.000 0.824 37 E CB -0.420 29.337 29.700 0.094 0.000 0.762 37 E HN 0.406 nan 8.360 nan 0.000 0.454 38 F N 0.997 120.942 119.950 -0.008 0.000 2.154 38 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 38 F C 2.556 178.379 175.800 0.038 0.000 1.087 38 F CA 0.859 58.816 58.000 -0.073 0.000 1.274 38 F CB -0.914 38.091 39.000 0.009 0.000 1.009 38 F HN 0.178 nan 8.300 nan 0.000 0.485 39 C N 0.256 119.781 119.300 0.374 0.000 2.418 39 C HA -0.198 4.262 4.460 -0.000 0.000 0.280 39 C C 2.538 177.679 174.990 0.251 0.000 1.223 39 C CA 0.847 60.086 59.018 0.368 0.000 1.736 39 C CB -1.216 26.654 27.740 0.217 0.000 2.056 39 C HN 0.395 nan 8.230 nan 0.000 0.459 40 K N 0.342 120.822 120.400 0.132 0.000 2.362 40 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 40 K C 2.129 178.744 176.600 0.024 0.000 1.046 40 K CA 0.904 57.233 56.287 0.071 0.000 0.952 40 K CB -0.135 32.388 32.500 0.038 0.000 0.753 40 K HN 0.380 nan 8.250 nan 0.000 0.466 41 R N 0.129 120.608 120.500 -0.034 0.000 2.090 41 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 41 R C 1.778 178.011 176.300 -0.112 0.000 1.110 41 R CA 1.204 57.214 56.100 -0.149 0.000 0.973 41 R CB -0.496 29.605 30.300 -0.331 0.000 0.869 41 R HN 0.135 nan 8.270 nan 0.000 0.440 42 F N 1.156 121.118 119.950 0.021 0.000 2.046 42 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 42 F C 1.955 177.764 175.800 0.015 0.000 1.123 42 F CA 1.213 59.231 58.000 0.030 0.000 1.199 42 F CB -0.327 38.703 39.000 0.051 0.000 0.972 42 F HN 0.048 nan 8.300 nan 0.000 0.474 43 N N 0.462 119.292 118.700 0.216 0.000 2.184 43 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 43 N C 1.728 177.280 175.510 0.070 0.000 1.011 43 N CA 1.283 54.402 53.050 0.115 0.000 0.867 43 N CB -0.683 37.854 38.487 0.084 0.000 0.993 43 N HN 0.301 nan 8.380 nan 0.000 0.433 44 A N 0.421 123.268 122.820 0.046 0.000 2.067 44 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 44 A C 2.000 179.596 177.584 0.020 0.000 1.158 44 A CA 1.059 53.103 52.037 0.011 0.000 0.661 44 A CB -0.059 18.924 19.000 -0.027 0.000 0.801 44 A HN 0.303 nan 8.150 nan 0.000 0.452 45 E N -0.800 119.432 120.200 0.052 0.000 2.066 45 E HA -0.042 4.308 4.350 -0.000 0.000 0.207 45 E C 1.807 178.450 176.600 0.073 0.000 0.937 45 E CA 0.827 57.265 56.400 0.064 0.000 0.906 45 E CB -0.381 29.380 29.700 0.101 0.000 0.986 45 E HN 0.570 nan 8.360 nan 0.000 0.490 46 T N -0.113 114.504 114.554 0.105 0.000 3.133 46 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 46 T C 1.305 176.034 174.700 0.050 0.000 1.201 46 T CA 0.774 62.918 62.100 0.073 0.000 1.062 46 T CB -0.422 68.486 68.868 0.067 0.000 0.821 46 T HN 0.200 nan 8.240 nan 0.000 0.602 47 A N 0.375 123.223 122.820 0.046 0.000 2.238 47 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 47 A C 1.935 179.534 177.584 0.025 0.000 1.177 47 A CA 0.557 52.614 52.037 0.032 0.000 0.804 47 A CB -0.133 18.884 19.000 0.029 0.000 0.823 47 A HN 0.459 nan 8.150 nan 0.000 0.482 48 D N -0.618 119.798 120.400 0.027 0.000 2.441 48 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 48 D C 0.362 176.676 176.300 0.022 0.000 1.102 48 D CA 0.612 54.625 54.000 0.022 0.000 0.840 48 D CB 0.204 41.016 40.800 0.020 0.000 0.990 48 D HN 0.355 nan 8.370 nan 0.000 0.505 49 K N 0.223 120.638 120.400 0.026 0.000 3.257 49 K HA 0.415 4.735 4.320 -0.000 0.000 0.196 49 K C -0.284 176.330 176.600 0.023 0.000 1.089 49 K CA -0.355 55.947 56.287 0.025 0.000 0.959 49 K CB 1.740 34.257 32.500 0.028 0.000 0.719 49 K HN -0.053 nan 8.250 nan 0.000 0.446 50 A N -0.059 122.774 122.820 0.021 0.000 2.409 50 A HA 0.522 4.842 4.320 -0.000 0.000 0.246 50 A C 1.472 179.067 177.584 0.017 0.000 1.099 50 A CA 1.253 53.301 52.037 0.019 0.000 0.789 50 A CB -0.326 18.685 19.000 0.017 0.000 1.053 50 A HN 0.693 nan 8.150 nan 0.000 0.503 51 G N -1.249 107.560 108.800 0.015 0.000 2.417 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 51 G C 0.289 175.203 174.900 0.023 0.000 1.103 51 G CA 1.046 46.157 45.100 0.017 0.000 0.647 51 G HN 1.481 nan 8.290 nan 0.000 0.512 52 M N 2.158 121.773 119.600 0.024 0.000 2.268 52 M HA 0.715 5.195 4.480 -0.000 0.000 0.344 52 M C 0.477 176.790 176.300 0.023 0.000 1.106 52 M CA -1.215 54.105 55.300 0.034 0.000 1.010 52 M CB 0.797 33.419 32.600 0.036 0.000 1.649 52 M HN 0.234 nan 8.290 nan 0.000 0.443 53 I N 5.200 125.784 120.570 0.023 0.000 2.872 53 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 53 I C -0.607 175.499 176.117 -0.017 0.000 1.216 53 I CA 0.349 61.640 61.300 -0.015 0.000 1.424 53 I CB 0.123 38.096 38.000 -0.044 0.000 1.351 53 I HN 0.579 nan 8.210 nan 0.000 0.592 54 L N 6.975 128.173 121.223 -0.042 0.000 2.470 54 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 54 L C -2.453 174.386 176.870 -0.051 0.000 0.964 54 L CA -1.792 53.033 54.840 -0.025 0.000 0.839 54 L CB 2.383 44.446 42.059 0.006 0.000 1.276 54 L HN 0.351 nan 8.230 nan 0.000 0.403 55 P HA 0.453 nan 4.420 nan 0.000 0.278 55 P C -1.113 176.202 177.300 0.025 0.000 1.266 55 P CA -0.454 62.626 63.100 -0.033 0.000 0.807 55 P CB 2.278 33.962 31.700 -0.026 0.000 1.094 56 V N -0.226 119.714 119.914 0.043 0.000 3.147 56 V HA 0.165 4.285 4.120 -0.000 0.000 0.299 56 V C -0.282 175.888 176.094 0.126 0.000 1.302 56 V CA -0.652 61.739 62.300 0.151 0.000 1.015 56 V CB 2.593 34.617 31.823 0.335 0.000 1.086 56 V HN 0.186 nan 8.190 nan 0.000 0.437 57 V N 4.657 124.660 119.914 0.148 0.000 2.233 57 V HA 0.398 4.518 4.120 -0.000 0.000 0.261 57 V C 0.046 176.213 176.094 0.122 0.000 1.076 57 V CA -0.137 62.220 62.300 0.094 0.000 1.001 57 V CB 0.407 32.264 31.823 0.056 0.000 1.206 57 V HN 0.621 nan 8.190 nan 0.000 0.468 58 I N 3.531 124.201 120.570 0.166 0.000 2.533 58 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 58 I C 0.863 177.012 176.117 0.053 0.000 1.109 58 I CA 0.545 61.969 61.300 0.206 0.000 1.412 58 I CB 0.937 39.111 38.000 0.289 0.000 1.396 58 I HN 0.519 nan 8.210 nan 0.000 0.543 59 T N 3.489 118.043 114.554 -0.001 0.000 2.885 59 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 59 T C -0.393 174.151 174.700 -0.260 0.000 1.019 59 T CA -0.827 61.128 62.100 -0.241 0.000 1.010 59 T CB 1.981 70.531 68.868 -0.531 0.000 1.022 59 T HN 0.409 nan 8.240 nan 0.000 0.466 60 V N 1.042 120.760 119.914 -0.326 0.000 2.483 60 V HA 0.587 4.707 4.120 -0.000 0.000 0.297 60 V C -0.608 175.304 176.094 -0.303 0.000 1.027 60 V CA -1.014 61.157 62.300 -0.214 0.000 0.855 60 V CB 0.117 31.906 31.823 -0.056 0.000 0.995 60 V HN 0.945 nan 8.190 nan 0.000 0.424 61 Y N 2.776 123.021 120.300 -0.091 0.000 3.173 61 Y HA 0.426 4.976 4.550 -0.000 0.000 0.210 61 Y C 1.317 177.195 175.900 -0.037 0.000 0.894 61 Y CA 0.502 58.524 58.100 -0.130 0.000 0.986 61 Y CB 0.263 38.557 38.460 -0.276 0.000 1.094 61 Y HN 0.674 nan 8.280 nan 0.000 0.463 62 E N 0.225 120.548 120.200 0.205 0.000 3.037 62 E HA 0.208 4.558 4.350 -0.000 0.000 0.220 62 E C -1.503 175.189 176.600 0.154 0.000 1.142 62 E CA 0.042 56.520 56.400 0.130 0.000 0.888 62 E CB 0.041 29.791 29.700 0.083 0.000 1.329 62 E HN 0.553 nan 8.360 nan 0.000 0.409 63 D N 1.838 122.342 120.400 0.174 0.000 1.729 63 D HA -0.014 4.626 4.640 -0.000 0.000 0.797 63 D C -0.663 175.741 176.300 0.174 0.000 0.500 63 D CA 0.013 54.120 54.000 0.179 0.000 1.326 63 D CB 0.177 41.122 40.800 0.243 0.000 1.139 63 D HN 0.365 nan 8.370 nan 0.000 0.378 64 K N 0.043 120.563 120.400 0.201 0.000 3.204 64 K HA 0.001 4.321 4.320 -0.000 0.000 0.254 64 K C -0.677 176.076 176.600 0.255 0.000 1.260 64 K CA 0.700 57.087 56.287 0.167 0.000 0.763 64 K CB -2.098 30.469 32.500 0.111 0.000 1.653 64 K HN 0.348 nan 8.250 nan 0.000 0.542 65 S N -1.490 114.467 115.700 0.429 0.000 2.661 65 S HA 0.886 5.356 4.470 -0.000 0.000 0.268 65 S C -0.240 174.970 174.600 1.017 0.000 1.162 65 S CA -0.522 58.059 58.200 0.635 0.000 0.817 65 S CB 1.947 65.344 63.200 0.328 0.000 1.141 65 S HN 0.316 nan 8.310 nan 0.000 0.477 66 F N -0.956 119.233 119.950 0.398 0.000 2.184 66 F HA 0.195 4.722 4.527 -0.000 0.000 0.318 66 F C 0.538 176.001 175.800 -0.561 0.000 0.589 66 F CA 1.157 59.201 58.000 0.072 0.000 0.912 66 F CB -1.253 38.002 39.000 0.425 0.000 4.135 66 F HN 1.871 nan 8.300 nan 0.000 0.137 67 T N -3.626 111.286 114.554 0.597 0.000 2.631 67 T HA 0.438 4.788 4.350 -0.000 0.000 0.169 67 T C -0.546 174.559 174.700 0.674 0.000 2.592 67 T CA -0.333 62.027 62.100 0.433 0.000 0.998 67 T CB 0.416 69.092 68.868 -0.321 0.000 2.541 67 T HN 1.490 nan 8.240 nan 0.000 0.269 68 F N -0.631 119.331 119.950 0.021 0.000 3.580 68 F HA 0.384 4.911 4.527 -0.000 0.000 0.271 68 F C -0.869 174.949 175.800 0.030 0.000 0.895 68 F CA -0.435 57.594 58.000 0.048 0.000 0.829 68 F CB -0.514 38.539 39.000 0.090 0.000 2.898 68 F HN 0.817 nan 8.300 nan 0.000 0.255 69 I N 3.010 123.773 120.570 0.321 0.000 2.834 69 I HA 0.391 4.561 4.170 -0.000 0.000 0.305 69 I C -0.655 175.569 176.117 0.178 0.000 1.008 69 I CA -0.435 60.983 61.300 0.196 0.000 1.273 69 I CB 1.070 39.184 38.000 0.190 0.000 1.432 69 I HN 0.171 nan 8.210 nan 0.000 0.557 70 I N 3.779 124.432 120.570 0.138 0.000 2.448 70 I HA 0.258 4.428 4.170 -0.000 0.000 0.281 70 I C -0.706 175.466 176.117 0.093 0.000 1.027 70 I CA -0.627 60.755 61.300 0.137 0.000 1.111 70 I CB 1.090 39.175 38.000 0.141 0.000 1.236 70 I HN 0.465 nan 8.210 nan 0.000 0.452 71 K N 3.871 124.318 120.400 0.080 0.000 2.185 71 K HA 0.334 4.654 4.320 -0.000 0.000 0.269 71 K C 0.252 176.878 176.600 0.043 0.000 0.987 71 K CA -0.677 55.644 56.287 0.057 0.000 0.865 71 K CB 1.326 33.856 32.500 0.051 0.000 1.090 71 K HN 0.657 nan 8.250 nan 0.000 0.450 72 T N 2.089 116.665 114.554 0.036 0.000 2.447 72 T HA -0.063 4.287 4.350 -0.000 0.000 0.224 72 T C -1.787 172.930 174.700 0.030 0.000 1.058 72 T CA -1.233 60.887 62.100 0.032 0.000 1.224 72 T CB -0.836 68.050 68.868 0.030 0.000 1.029 72 T HN 0.359 nan 8.240 nan 0.000 0.475 73 P HA 0.084 nan 4.420 nan 0.000 0.272 73 P C -2.450 174.868 177.300 0.031 0.000 1.225 73 P CA -1.288 61.825 63.100 0.022 0.000 0.800 73 P CB -0.808 30.909 31.700 0.029 0.000 0.894 74 P HA 0.015 nan 4.420 nan 0.000 0.264 74 P C 0.791 178.147 177.300 0.093 0.000 1.236 74 P CA 0.495 63.620 63.100 0.042 0.000 0.811 74 P CB -0.180 31.526 31.700 0.010 0.000 0.840 75 A N 4.505 127.368 122.820 0.073 0.000 1.970 75 A HA -0.367 3.953 4.320 -0.000 0.000 0.227 75 A C 2.483 180.131 177.584 0.106 0.000 1.568 75 A CA 3.023 55.103 52.037 0.073 0.000 0.813 75 A CB -1.866 17.163 19.000 0.049 0.000 0.833 75 A HN 0.489 nan 8.150 nan 0.000 0.492 76 S N -1.858 113.904 115.700 0.103 0.000 2.654 76 S HA -0.329 4.141 4.470 -0.000 0.000 0.329 76 S C 1.535 176.191 174.600 0.093 0.000 1.311 76 S CA 2.748 61.013 58.200 0.107 0.000 1.122 76 S CB -0.698 62.608 63.200 0.176 0.000 1.159 76 S HN 0.584 nan 8.310 nan 0.000 0.443 77 F N 0.431 120.380 119.950 -0.003 0.000 2.374 77 F HA 0.390 4.917 4.527 -0.000 0.000 0.291 77 F C 2.092 177.891 175.800 -0.003 0.000 1.084 77 F CA 0.475 58.473 58.000 -0.004 0.000 1.413 77 F CB -0.275 38.721 39.000 -0.006 0.000 1.099 77 F HN 0.156 nan 8.300 nan 0.000 0.534 78 L N -0.237 121.086 121.223 0.167 0.000 2.083 78 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 78 L C 2.450 179.345 176.870 0.042 0.000 1.083 78 L CA 1.068 55.962 54.840 0.090 0.000 0.752 78 L CB -0.571 41.531 42.059 0.071 0.000 0.899 78 L HN 0.223 nan 8.230 nan 0.000 0.433 79 L N 0.161 121.400 121.223 0.026 0.000 2.079 79 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 79 L C 2.715 179.569 176.870 -0.027 0.000 1.081 79 L CA 1.578 56.417 54.840 -0.002 0.000 0.752 79 L CB -0.290 41.764 42.059 -0.008 0.000 0.896 79 L HN 0.232 nan 8.230 nan 0.000 0.433 80 K N 0.178 120.542 120.400 -0.060 0.000 2.147 80 K HA -0.269 4.051 4.320 -0.000 0.000 0.205 80 K C 2.088 178.659 176.600 -0.050 0.000 1.049 80 K CA 1.557 57.786 56.287 -0.095 0.000 0.936 80 K CB 0.028 32.400 32.500 -0.214 0.000 0.722 80 K HN 0.094 nan 8.250 nan 0.000 0.446 81 K N 0.229 120.621 120.400 -0.014 0.000 2.365 81 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 81 K C 1.388 177.988 176.600 0.001 0.000 1.045 81 K CA 0.993 57.284 56.287 0.006 0.000 0.962 81 K CB 0.045 32.564 32.500 0.031 0.000 0.759 81 K HN 0.275 nan 8.250 nan 0.000 0.469 82 A N -0.259 122.558 122.820 -0.004 0.000 1.901 82 A HA 0.255 4.575 4.320 -0.000 0.000 0.210 82 A C 2.231 179.809 177.584 -0.009 0.000 1.208 82 A CA 0.979 53.014 52.037 -0.003 0.000 0.644 82 A CB -0.689 18.311 19.000 -0.001 0.000 0.863 82 A HN 0.289 nan 8.150 nan 0.000 0.454 83 A N -0.914 121.895 122.820 -0.017 0.000 1.840 83 A HA 0.403 4.723 4.320 -0.000 0.000 0.214 83 A C 1.534 179.106 177.584 -0.020 0.000 1.198 83 A CA 1.652 53.677 52.037 -0.020 0.000 0.608 83 A CB -0.854 18.129 19.000 -0.028 0.000 0.839 83 A HN 2.021 nan 8.150 nan 0.000 0.443 84 G N -1.163 107.620 108.800 -0.027 0.000 2.602 84 G HA2 0.228 4.188 3.960 -0.000 0.000 0.291 84 G HA3 0.228 4.188 3.960 -0.000 0.000 0.291 84 G C -0.656 174.224 174.900 -0.033 0.000 0.988 84 G CA -0.067 45.019 45.100 -0.024 0.000 1.295 84 G HN 1.229 nan 8.290 nan 0.000 0.630 85 I N 0.625 121.168 120.570 -0.046 0.000 2.710 85 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 85 I C 0.710 176.780 176.117 -0.078 0.000 1.355 85 I CA -0.776 60.490 61.300 -0.056 0.000 1.094 85 I CB 0.883 38.845 38.000 -0.064 0.000 1.365 85 I HN 0.454 nan 8.210 nan 0.000 0.435 86 E N 5.609 125.776 120.200 -0.056 0.000 3.661 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.496 86 E C 0.602 177.141 176.600 -0.102 0.000 0.758 86 E CA 0.819 57.187 56.400 -0.054 0.000 3.172 86 E CB 0.160 29.848 29.700 -0.020 0.000 1.108 86 E HN 0.556 nan 8.360 nan 0.000 0.458 87 K N -0.167 120.190 120.400 -0.072 0.000 2.879 87 K HA 0.069 4.389 4.320 -0.000 0.000 0.324 87 K C 0.448 176.973 176.600 -0.125 0.000 1.081 87 K CA 0.487 56.721 56.287 -0.089 0.000 1.003 87 K CB -0.407 32.079 32.500 -0.024 0.000 0.988 87 K HN 0.377 nan 8.250 nan 0.000 0.446 88 G N -0.757 107.992 108.800 -0.085 0.000 2.524 88 G HA2 0.264 4.224 3.960 -0.000 0.000 0.310 88 G HA3 0.264 4.224 3.960 -0.000 0.000 0.310 88 G C 0.587 175.460 174.900 -0.045 0.000 1.279 88 G CA -0.182 44.871 45.100 -0.079 0.000 0.974 88 G HN 0.523 nan 8.290 nan 0.000 0.484 89 S N 1.558 117.233 115.700 -0.041 0.000 2.427 89 S HA -0.252 4.218 4.470 -0.000 0.000 0.261 89 S C 1.472 176.061 174.600 -0.019 0.000 1.091 89 S CA 2.431 60.614 58.200 -0.028 0.000 1.251 89 S CB -0.429 62.756 63.200 -0.025 0.000 1.160 89 S HN 1.246 nan 8.310 nan 0.000 0.436 90 S N -0.306 115.384 115.700 -0.016 0.000 3.709 90 S HA 0.194 4.664 4.470 -0.000 0.000 0.110 90 S C -0.974 173.622 174.600 -0.006 0.000 0.819 90 S CA -0.122 58.073 58.200 -0.009 0.000 1.430 90 S CB 0.154 63.350 63.200 -0.007 0.000 0.929 90 S HN 0.691 nan 8.310 nan 0.000 0.712 91 E N 1.050 121.245 120.200 -0.009 0.000 3.786 91 E HA 0.126 4.476 4.350 -0.000 0.000 0.367 91 E C -3.265 173.331 176.600 -0.008 0.000 1.072 91 E CA -0.885 55.511 56.400 -0.006 0.000 0.852 91 E CB 1.755 31.453 29.700 -0.003 0.000 1.231 91 E HN 0.020 nan 8.360 nan 0.000 0.510 92 P HA 0.061 nan 4.420 nan 0.000 0.275 92 P C -0.089 177.208 177.300 -0.005 0.000 1.227 92 P CA -0.090 63.005 63.100 -0.008 0.000 0.781 92 P CB 0.735 32.432 31.700 -0.006 0.000 0.906 93 K N 0.377 120.773 120.400 -0.006 0.000 3.426 93 K HA -0.215 4.105 4.320 -0.000 0.000 0.315 93 K C 1.111 177.709 176.600 -0.004 0.000 1.293 93 K CA 1.430 57.715 56.287 -0.005 0.000 0.955 93 K CB -1.374 31.125 32.500 -0.003 0.000 1.238 93 K HN 0.661 nan 8.250 nan 0.000 0.441 94 R N 0.575 121.072 120.500 -0.005 0.000 2.350 94 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 94 R C 1.635 177.931 176.300 -0.006 0.000 0.876 94 R CA 0.639 56.736 56.100 -0.004 0.000 1.062 94 R CB 0.356 30.654 30.300 -0.003 0.000 1.263 94 R HN 0.074 nan 8.270 nan 0.000 0.641 95 K N 0.914 121.309 120.400 -0.008 0.000 2.387 95 K HA 0.266 4.586 4.320 -0.000 0.000 0.203 95 K C -0.332 176.261 176.600 -0.011 0.000 1.030 95 K CA -0.213 56.069 56.287 -0.009 0.000 1.099 95 K CB 0.436 32.930 32.500 -0.010 0.000 0.863 95 K HN 0.088 nan 8.250 nan 0.000 0.529 96 I N 2.644 123.208 120.570 -0.011 0.000 3.214 96 I HA -0.216 3.954 4.170 -0.000 0.000 0.332 96 I C 0.650 176.760 176.117 -0.012 0.000 1.225 96 I CA 0.728 62.020 61.300 -0.012 0.000 1.453 96 I CB 0.329 38.324 38.000 -0.010 0.000 1.321 96 I HN 0.147 nan 8.210 nan 0.000 0.518 97 V N 2.163 122.069 119.914 -0.015 0.000 4.695 97 V HA 0.188 4.308 4.120 -0.000 0.000 0.506 97 V C 0.480 176.564 176.094 -0.016 0.000 1.922 97 V CA 0.009 62.300 62.300 -0.014 0.000 2.228 97 V CB -0.272 31.544 31.823 -0.013 0.000 1.040 97 V HN 0.759 nan 8.190 nan 0.000 0.450 98 G N 1.785 110.573 108.800 -0.020 0.000 3.515 98 G HA2 0.485 4.445 3.960 -0.000 0.000 0.288 98 G HA3 0.485 4.445 3.960 -0.000 0.000 0.288 98 G C -0.093 174.795 174.900 -0.020 0.000 1.012 98 G CA -0.484 44.602 45.100 -0.023 0.000 1.689 98 G HN 0.347 nan 8.290 nan 0.000 0.572 99 K N 0.737 121.127 120.400 -0.016 0.000 2.379 99 K HA 0.397 4.717 4.320 -0.000 0.000 0.284 99 K C 0.576 177.168 176.600 -0.014 0.000 1.044 99 K CA -0.140 56.139 56.287 -0.013 0.000 0.974 99 K CB 1.600 34.093 32.500 -0.010 0.000 0.962 99 K HN 0.174 nan 8.250 nan 0.000 0.474 100 V N 0.858 120.765 119.914 -0.012 0.000 6.154 100 V HA 0.525 4.645 4.120 -0.000 0.000 0.274 100 V C 0.056 176.145 176.094 -0.008 0.000 1.592 100 V CA -0.360 61.934 62.300 -0.012 0.000 0.638 100 V CB 1.572 33.387 31.823 -0.013 0.000 1.458 100 V HN 0.975 nan 8.190 nan 0.000 0.391 101 T N -2.390 112.159 114.554 -0.007 0.000 2.840 101 T HA 0.525 4.875 4.350 -0.000 0.000 0.317 101 T C -0.146 174.552 174.700 -0.003 0.000 1.401 101 T CA -0.787 61.310 62.100 -0.005 0.000 1.028 101 T CB 2.267 71.132 68.868 -0.004 0.000 1.317 101 T HN 0.387 nan 8.240 nan 0.000 0.495 102 R N 0.711 121.210 120.500 -0.002 0.000 0.912 102 R HA 0.104 4.444 4.340 -0.000 0.000 0.066 102 R C 1.713 178.012 176.300 -0.000 0.000 0.470 102 R CA 0.155 56.254 56.100 -0.001 0.000 2.088 102 R CB -0.390 29.910 30.300 -0.000 0.000 0.483 102 R HN 0.651 nan 8.270 nan 0.000 0.789 103 K N 0.987 121.387 120.400 0.000 0.000 2.298 103 K HA -0.432 3.888 4.320 -0.000 0.000 0.206 103 K C 1.760 178.360 176.600 0.001 0.000 0.807 103 K CA 2.409 58.696 56.287 0.001 0.000 1.023 103 K CB -1.493 31.008 32.500 0.001 0.000 1.086 103 K HN 0.620 nan 8.250 nan 0.000 0.566 104 Q N 0.762 120.563 119.800 0.000 0.000 2.103 104 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 104 Q C 2.300 178.301 176.000 0.001 0.000 1.008 104 Q CA 2.714 58.517 55.803 0.000 0.000 0.879 104 Q CB -0.239 28.498 28.738 -0.002 0.000 0.946 104 Q HN 0.577 nan 8.270 nan 0.000 0.413 105 I N 0.250 120.820 120.570 0.000 0.000 2.179 105 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 105 I C 2.072 178.191 176.117 0.003 0.000 1.088 105 I CA 1.554 62.854 61.300 0.001 0.000 1.357 105 I CB -0.363 37.637 38.000 0.000 0.000 1.051 105 I HN 0.209 nan 8.210 nan 0.000 0.409 106 E N 0.925 121.127 120.200 0.003 0.000 2.268 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 106 E C 1.718 178.321 176.600 0.005 0.000 0.995 106 E CA 1.071 57.473 56.400 0.004 0.000 0.836 106 E CB -0.167 29.535 29.700 0.003 0.000 0.763 106 E HN 0.632 nan 8.360 nan 0.000 0.491 107 E N -0.328 119.875 120.200 0.005 0.000 2.474 107 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 107 E C 1.416 178.020 176.600 0.007 0.000 1.041 107 E CA 0.362 56.765 56.400 0.005 0.000 0.874 107 E CB -0.185 29.517 29.700 0.004 0.000 0.914 107 E HN 0.271 nan 8.360 nan 0.000 0.498 108 I N 0.630 121.204 120.570 0.007 0.000 2.628 108 I HA 0.096 4.266 4.170 -0.000 0.000 0.255 108 I C 2.209 178.333 176.117 0.011 0.000 1.119 108 I CA 0.737 62.043 61.300 0.009 0.000 1.448 108 I CB -0.176 37.829 38.000 0.008 0.000 1.133 108 I HN 0.235 nan 8.210 nan 0.000 0.438 109 A N 1.104 123.930 122.820 0.010 0.000 2.067 109 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 109 A C 2.096 179.687 177.584 0.012 0.000 1.158 109 A CA 1.220 53.264 52.037 0.012 0.000 0.661 109 A CB -0.419 18.587 19.000 0.011 0.000 0.801 109 A HN 0.329 nan 8.150 nan 0.000 0.452 110 K N -0.244 120.162 120.400 0.010 0.000 2.439 110 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 110 K C 1.685 178.291 176.600 0.011 0.000 1.041 110 K CA 1.469 57.762 56.287 0.010 0.000 0.970 110 K CB -0.141 32.363 32.500 0.008 0.000 0.773 110 K HN 0.709 nan 8.250 nan 0.000 0.479 111 T N -1.973 112.588 114.554 0.012 0.000 3.015 111 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 111 T C 1.731 176.441 174.700 0.016 0.000 1.057 111 T CA 0.033 62.141 62.100 0.014 0.000 1.066 111 T CB 0.241 69.117 68.868 0.013 0.000 0.959 111 T HN 0.041 nan 8.240 nan 0.000 0.488 112 K N 0.346 120.756 120.400 0.017 0.000 2.323 112 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 112 K C 1.882 178.493 176.600 0.019 0.000 1.043 112 K CA 0.094 56.393 56.287 0.020 0.000 0.997 112 K CB -0.192 32.321 32.500 0.022 0.000 0.807 112 K HN 0.064 nan 8.250 nan 0.000 0.497 113 M N 0.764 120.374 119.600 0.016 0.000 2.371 113 M HA -0.253 4.227 4.480 -0.000 0.000 0.249 113 M C -1.156 175.154 176.300 0.017 0.000 1.021 113 M CA 2.004 57.314 55.300 0.016 0.000 1.033 113 M CB -2.694 29.914 32.600 0.014 0.000 1.370 113 M HN 0.039 nan 8.290 nan 0.000 0.417 114 P HA -0.203 nan 4.420 nan 0.000 0.223 114 P C 0.853 178.166 177.300 0.022 0.000 1.031 114 P CA 1.812 64.924 63.100 0.021 0.000 0.993 114 P CB -0.353 31.361 31.700 0.023 0.000 0.599 115 D N -1.272 119.143 120.400 0.025 0.000 2.417 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.225 115 D C 0.507 176.821 176.300 0.022 0.000 0.983 115 D CA 0.263 54.278 54.000 0.025 0.000 0.949 115 D CB -0.582 40.234 40.800 0.028 0.000 0.879 115 D HN -0.122 nan 8.370 nan 0.000 0.520 116 L N 0.862 122.098 121.223 0.021 0.000 2.439 116 L HA 0.236 4.576 4.340 -0.000 0.000 0.261 116 L C -0.397 176.483 176.870 0.016 0.000 1.153 116 L CA -0.364 54.487 54.840 0.019 0.000 0.808 116 L CB 0.329 42.399 42.059 0.018 0.000 1.126 116 L HN -0.096 nan 8.230 nan 0.000 0.460 117 N N 3.098 121.807 118.700 0.015 0.000 2.294 117 N HA 0.186 4.926 4.740 -0.000 0.000 0.263 117 N C 0.732 176.250 175.510 0.012 0.000 1.281 117 N CA 0.920 53.978 53.050 0.013 0.000 0.846 117 N CB -0.144 38.351 38.487 0.012 0.000 1.061 117 N HN 0.877 nan 8.380 nan 0.000 0.478 118 A N 2.851 125.678 122.820 0.012 0.000 5.989 118 A HA -0.289 4.031 4.320 -0.000 0.000 0.346 118 A C 0.176 177.767 177.584 0.011 0.000 1.838 118 A CA 1.219 53.263 52.037 0.011 0.000 0.926 118 A CB -0.722 18.284 19.000 0.010 0.000 1.300 118 A HN 0.808 nan 8.150 nan 0.000 0.441 119 N N -0.133 118.573 118.700 0.010 0.000 2.642 119 N HA 0.455 5.195 4.740 -0.000 0.000 0.308 119 N C -1.006 174.510 175.510 0.009 0.000 1.914 119 N CA 0.731 53.787 53.050 0.010 0.000 0.893 119 N CB 1.026 39.519 38.487 0.010 0.000 1.322 119 N HN 0.810 nan 8.380 nan 0.000 0.490 120 S N 0.138 115.843 115.700 0.009 0.000 2.540 120 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 120 S C 1.084 175.688 174.600 0.007 0.000 1.123 120 S CA -0.580 57.624 58.200 0.008 0.000 0.907 120 S CB 0.918 64.122 63.200 0.007 0.000 1.081 120 S HN 0.162 nan 8.310 nan 0.000 0.476 121 L N 3.158 124.385 121.223 0.007 0.000 1.958 121 L HA -0.209 4.131 4.340 -0.000 0.000 0.238 121 L C 2.381 179.254 176.870 0.006 0.000 1.092 121 L CA 1.912 56.756 54.840 0.006 0.000 0.826 121 L CB -1.078 40.984 42.059 0.005 0.000 0.909 121 L HN 0.819 nan 8.230 nan 0.000 0.436 122 E N -0.167 120.036 120.200 0.005 0.000 2.504 122 E HA -0.438 3.912 4.350 -0.000 0.000 0.252 122 E C 1.883 178.486 176.600 0.006 0.000 1.018 122 E CA 2.011 58.414 56.400 0.005 0.000 1.151 122 E CB -0.615 29.088 29.700 0.005 0.000 1.081 122 E HN 0.595 nan 8.360 nan 0.000 0.509 123 A N 1.238 124.062 122.820 0.007 0.000 1.862 123 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 123 A C 2.449 180.038 177.584 0.008 0.000 1.251 123 A CA 3.284 55.326 52.037 0.007 0.000 0.673 123 A CB -1.500 17.505 19.000 0.008 0.000 0.843 123 A HN 0.490 nan 8.150 nan 0.000 0.458 124 A N -1.082 121.743 122.820 0.009 0.000 1.882 124 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 124 A C 2.206 179.796 177.584 0.010 0.000 1.253 124 A CA 3.401 55.445 52.037 0.010 0.000 0.664 124 A CB -0.782 18.225 19.000 0.010 0.000 0.838 124 A HN 0.617 nan 8.150 nan 0.000 0.460 125 M N -0.045 119.560 119.600 0.008 0.000 2.082 125 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 125 M C 1.759 178.063 176.300 0.007 0.000 1.069 125 M CA 2.107 57.411 55.300 0.007 0.000 1.102 125 M CB -1.746 30.857 32.600 0.005 0.000 1.336 125 M HN 0.491 nan 8.290 nan 0.000 0.404 126 K N 0.675 121.079 120.400 0.007 0.000 2.020 126 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 126 K C 2.137 178.741 176.600 0.007 0.000 1.050 126 K CA 1.540 57.831 56.287 0.006 0.000 0.929 126 K CB -0.551 31.953 32.500 0.006 0.000 0.714 126 K HN 0.285 nan 8.250 nan 0.000 0.443 127 I N 1.220 121.795 120.570 0.009 0.000 2.335 127 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 127 I C 2.299 178.423 176.117 0.012 0.000 1.129 127 I CA 1.222 62.529 61.300 0.011 0.000 1.402 127 I CB -0.318 37.690 38.000 0.014 0.000 1.069 127 I HN 0.200 nan 8.210 nan 0.000 0.424 128 I N 0.518 121.094 120.570 0.010 0.000 2.179 128 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 128 I C 2.716 178.836 176.117 0.005 0.000 1.088 128 I CA 1.381 62.686 61.300 0.009 0.000 1.357 128 I CB -0.552 37.453 38.000 0.007 0.000 1.051 128 I HN 0.335 nan 8.210 nan 0.000 0.409 129 E N 1.748 121.951 120.200 0.004 0.000 2.204 129 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 129 E C 2.014 178.616 176.600 0.003 0.000 0.990 129 E CA 1.593 57.995 56.400 0.002 0.000 0.821 129 E CB -0.195 29.506 29.700 0.002 0.000 0.750 129 E HN 0.472 nan 8.360 nan 0.000 0.477 130 G N 0.862 109.666 108.800 0.006 0.000 2.464 130 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.214 130 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.214 130 G C 1.777 176.682 174.900 0.008 0.000 1.218 130 G CA 2.281 47.385 45.100 0.007 0.000 0.794 130 G HN 0.487 nan 8.290 nan 0.000 0.542 131 T N 0.372 114.933 114.554 0.012 0.000 2.622 131 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 131 T C 2.554 177.256 174.700 0.003 0.000 1.047 131 T CA 2.177 64.285 62.100 0.015 0.000 1.159 131 T CB -0.861 68.022 68.868 0.024 0.000 0.863 131 T HN 0.516 nan 8.240 nan 0.000 0.422 132 A N 1.663 124.481 122.820 -0.003 0.000 2.245 132 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 132 A C 2.296 179.872 177.584 -0.013 0.000 1.171 132 A CA 1.601 53.629 52.037 -0.014 0.000 0.688 132 A CB -0.675 18.318 19.000 -0.013 0.000 0.781 132 A HN 0.718 nan 8.150 nan 0.000 0.479 133 K N -1.621 118.775 120.400 -0.006 0.000 2.214 133 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 133 K C 2.250 178.847 176.600 -0.005 0.000 1.049 133 K CA 0.867 57.151 56.287 -0.005 0.000 0.978 133 K CB -0.152 32.347 32.500 -0.001 0.000 0.842 133 K HN 0.335 nan 8.250 nan 0.000 0.474 134 S N 0.734 116.434 115.700 0.000 0.000 2.423 134 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 134 S C 1.788 176.388 174.600 -0.000 0.000 1.014 134 S CA 0.930 59.132 58.200 0.004 0.000 0.965 134 S CB 0.032 63.240 63.200 0.013 0.000 0.785 134 S HN 0.181 nan 8.310 nan 0.000 0.495 135 M N -0.096 119.497 119.600 -0.011 0.000 2.384 135 M HA 0.254 4.734 4.480 -0.000 0.000 0.258 135 M C 1.463 177.744 176.300 -0.032 0.000 1.130 135 M CA 1.995 57.279 55.300 -0.027 0.000 1.187 135 M CB -0.165 32.401 32.600 -0.056 0.000 1.307 135 M HN 0.434 nan 8.290 nan 0.000 0.468 136 G N 0.139 108.919 108.800 -0.034 0.000 4.362 136 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 136 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 136 G C -0.121 174.760 174.900 -0.032 0.000 0.795 136 G CA -0.479 44.602 45.100 -0.031 0.000 0.920 136 G HN 0.379 nan 8.290 nan 0.000 0.715 137 I N 2.875 123.425 120.570 -0.034 0.000 2.243 137 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 137 I C 0.189 176.294 176.117 -0.020 0.000 1.161 137 I CA -0.109 61.172 61.300 -0.031 0.000 1.298 137 I CB 0.297 38.276 38.000 -0.036 0.000 1.475 137 I HN 0.081 nan 8.210 nan 0.000 0.561 138 E N 4.335 124.525 120.200 -0.017 0.000 2.316 138 E HA 0.085 4.435 4.350 -0.000 0.000 0.275 138 E C 0.458 177.052 176.600 -0.010 0.000 1.029 138 E CA -0.379 56.014 56.400 -0.012 0.000 0.871 138 E CB 1.725 31.418 29.700 -0.011 0.000 1.022 138 E HN 0.510 nan 8.360 nan 0.000 0.418 139 V N 1.653 121.562 119.914 -0.007 0.000 2.670 139 V HA 0.064 4.184 4.120 -0.000 0.000 0.344 139 V C 0.397 176.488 176.094 -0.005 0.000 1.648 139 V CA -0.305 61.991 62.300 -0.006 0.000 1.673 139 V CB -1.190 30.631 31.823 -0.004 0.000 1.382 139 V HN 0.257 nan 8.190 nan 0.000 0.503 140 V N 0.000 119.910 119.914 -0.006 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 140 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556