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 3lsa_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMIYEDGGIC DATA SEQUENCE NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL STEKLYVRDG DATA SEQUENCE VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DHHIEIISHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.072 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.236 63.200 0.061 0.000 0.593 3 V N 2.179 122.132 119.914 0.065 0.000 3.041 3 V HA 0.437 4.557 4.120 -0.001 0.000 0.260 3 V C 0.707 176.799 176.094 -0.002 0.000 1.105 3 V CA 0.372 62.692 62.300 0.032 0.000 1.125 3 V CB -0.713 31.139 31.823 0.049 0.000 0.730 3 V HN 0.517 nan 8.190 nan 0.000 0.479 4 I N 2.734 123.330 120.570 0.044 0.000 2.322 4 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 4 I C 0.238 176.434 176.117 0.132 0.000 1.060 4 I CA -0.070 61.229 61.300 -0.001 0.000 1.309 4 I CB 0.408 38.370 38.000 -0.063 0.000 1.415 4 I HN 0.264 nan 8.210 nan 0.000 0.492 5 K N 8.015 128.458 120.400 0.072 0.000 2.106 5 K HA 0.408 4.727 4.320 -0.001 0.000 0.246 5 K C -1.685 175.051 176.600 0.226 0.000 0.987 5 K CA -1.867 54.513 56.287 0.154 0.000 0.904 5 K CB 0.892 33.433 32.500 0.067 0.000 1.071 5 K HN 0.108 nan 8.250 nan 0.000 0.453 6 P HA -0.076 nan 4.420 nan 0.000 0.218 6 P C -0.551 176.864 177.300 0.192 0.000 1.149 6 P CA 1.350 64.635 63.100 0.308 0.000 0.817 6 P CB 0.389 32.215 31.700 0.210 0.000 0.785 7 D N -0.457 120.025 120.400 0.137 0.000 2.492 7 D HA 0.308 4.948 4.640 -0.001 0.000 0.248 7 D C -0.012 176.353 176.300 0.109 0.000 1.101 7 D CA -0.199 53.871 54.000 0.117 0.000 0.840 7 D CB 1.549 42.397 40.800 0.079 0.000 1.209 7 D HN -0.117 nan 8.370 nan 0.000 0.524 8 M N 1.057 120.758 119.600 0.168 0.000 2.761 8 M HA 0.433 4.912 4.480 -0.001 0.000 0.305 8 M C -0.138 176.267 176.300 0.174 0.000 1.235 8 M CA -0.623 54.775 55.300 0.163 0.000 0.850 8 M CB 2.277 35.042 32.600 0.276 0.000 1.744 8 M HN 0.044 nan 8.290 nan 0.000 0.480 9 K N 0.477 120.955 120.400 0.129 0.000 2.295 9 K HA 0.869 5.188 4.320 -0.001 0.000 0.239 9 K C -1.182 175.541 176.600 0.205 0.000 0.991 9 K CA -0.618 55.739 56.287 0.117 0.000 0.845 9 K CB 2.312 34.842 32.500 0.049 0.000 1.197 9 K HN 0.492 nan 8.250 nan 0.000 0.441 10 I N 1.355 122.021 120.570 0.160 0.000 2.569 10 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 10 I C -0.994 175.199 176.117 0.126 0.000 1.088 10 I CA -0.756 60.666 61.300 0.203 0.000 1.047 10 I CB 2.080 40.182 38.000 0.169 0.000 1.237 10 I HN 0.315 nan 8.210 nan 0.000 0.421 11 K N 6.532 127.015 120.400 0.138 0.000 2.371 11 K HA 0.863 5.183 4.320 -0.001 0.000 0.251 11 K C -1.500 175.175 176.600 0.125 0.000 0.934 11 K CA -0.818 55.531 56.287 0.103 0.000 0.798 11 K CB 2.844 35.391 32.500 0.078 0.000 1.204 11 K HN 0.449 nan 8.250 nan 0.000 0.427 12 L N -1.349 119.943 121.223 0.115 0.000 2.540 12 L HA 0.661 5.000 4.340 -0.001 0.000 0.256 12 L C -1.351 175.602 176.870 0.138 0.000 1.001 12 L CA -0.838 54.087 54.840 0.142 0.000 0.843 12 L CB 2.097 44.281 42.059 0.208 0.000 1.436 12 L HN 0.633 nan 8.230 nan 0.000 0.410 13 R N 2.268 122.854 120.500 0.143 0.000 2.538 13 R HA 0.746 5.085 4.340 -0.001 0.000 0.292 13 R C -1.696 174.698 176.300 0.156 0.000 1.008 13 R CA -0.682 55.503 56.100 0.141 0.000 0.896 13 R CB 1.824 32.175 30.300 0.085 0.000 1.187 13 R HN 1.008 nan 8.270 nan 0.000 0.440 14 M N 3.621 123.352 119.600 0.219 0.000 2.294 14 M HA 0.400 4.880 4.480 -0.001 0.000 0.335 14 M C -1.264 175.064 176.300 0.048 0.000 1.079 14 M CA -0.252 55.146 55.300 0.163 0.000 0.982 14 M CB 1.649 34.417 32.600 0.280 0.000 1.651 14 M HN 0.623 nan 8.290 nan 0.000 0.437 15 E N 2.767 122.929 120.200 -0.063 0.000 2.212 15 E HA 0.807 5.157 4.350 -0.001 0.000 0.268 15 E C -0.577 175.819 176.600 -0.340 0.000 0.902 15 E CA -0.792 55.489 56.400 -0.198 0.000 0.779 15 E CB 2.417 32.047 29.700 -0.116 0.000 1.172 15 E HN 0.934 nan 8.360 nan 0.000 0.409 16 G N 0.448 108.838 108.800 -0.684 0.000 2.554 16 G HA2 0.688 4.648 3.960 -0.001 0.000 0.306 16 G HA3 0.688 4.648 3.960 -0.001 0.000 0.306 16 G C -1.831 172.701 174.900 -0.613 0.000 1.320 16 G CA -0.178 44.536 45.100 -0.644 0.000 0.800 16 G HN 0.590 nan 8.290 nan 0.000 0.481 17 A N -1.248 121.475 122.820 -0.160 0.000 2.574 17 A HA 0.790 5.109 4.320 -0.001 0.000 0.297 17 A C -1.596 176.014 177.584 0.043 0.000 1.062 17 A CA -0.503 51.519 52.037 -0.026 0.000 0.686 17 A CB 1.955 20.914 19.000 -0.069 0.000 1.285 17 A HN 1.599 nan 8.150 nan 0.000 0.403 18 V N 2.361 122.111 119.914 -0.273 0.000 2.483 18 V HA 0.397 4.516 4.120 -0.001 0.000 0.297 18 V C -0.037 175.964 176.094 -0.155 0.000 1.027 18 V CA -0.557 61.572 62.300 -0.286 0.000 0.855 18 V CB 1.356 32.714 31.823 -0.776 0.000 0.995 18 V HN 1.011 nan 8.190 nan 0.000 0.424 19 N N 3.805 122.530 118.700 0.041 0.000 2.708 19 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 19 N C 1.175 176.736 175.510 0.085 0.000 1.097 19 N CA 1.893 55.005 53.050 0.103 0.000 0.710 19 N CB -1.088 37.509 38.487 0.183 0.000 1.032 19 N HN 1.549 nan 8.380 nan 0.000 0.551 20 G N -1.044 107.770 108.800 0.023 0.000 2.179 20 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 20 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 20 G C -0.183 174.767 174.900 0.084 0.000 0.977 20 G CA 0.627 45.751 45.100 0.041 0.000 0.641 20 G HN 1.049 nan 8.290 nan 0.000 0.533 21 H N 0.243 119.398 119.070 0.141 0.000 2.488 21 H HA 0.646 5.202 4.556 -0.001 0.000 0.322 21 H C -2.766 172.714 175.328 0.254 0.000 1.078 21 H CA -1.758 54.393 56.048 0.171 0.000 1.260 21 H CB 2.407 32.279 29.762 0.182 0.000 1.425 21 H HN 0.218 nan 8.280 nan 0.000 0.471 22 P HA 0.227 nan 4.420 nan 0.000 0.279 22 P C -0.912 176.626 177.300 0.396 0.000 1.252 22 P CA -0.256 62.950 63.100 0.175 0.000 0.811 22 P CB 1.043 32.794 31.700 0.085 0.000 1.035 23 F N -1.708 118.341 119.950 0.166 0.000 2.741 23 F HA 0.848 5.375 4.527 -0.001 0.000 0.313 23 F C -2.020 173.863 175.800 0.139 0.000 1.153 23 F CA -1.450 56.662 58.000 0.186 0.000 0.931 23 F CB 0.879 40.042 39.000 0.272 0.000 1.335 23 F HN 0.516 nan 8.300 nan 0.000 0.460 24 A N 1.606 124.590 122.820 0.273 0.000 2.520 24 A HA 0.855 5.174 4.320 -0.001 0.000 0.298 24 A C -1.766 175.998 177.584 0.301 0.000 1.051 24 A CA -0.697 51.441 52.037 0.169 0.000 0.690 24 A CB 1.418 20.465 19.000 0.080 0.000 1.281 24 A HN 0.838 nan 8.150 nan 0.000 0.402 25 I N 1.069 121.823 120.570 0.306 0.000 2.619 25 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 25 I C -0.480 175.767 176.117 0.217 0.000 1.100 25 I CA -0.306 61.173 61.300 0.299 0.000 1.043 25 I CB 2.514 40.784 38.000 0.449 0.000 1.239 25 I HN 0.733 nan 8.210 nan 0.000 0.420 26 E N 3.065 123.342 120.200 0.128 0.000 2.227 26 E HA 0.736 5.085 4.350 -0.001 0.000 0.268 26 E C -0.550 176.064 176.600 0.024 0.000 0.907 26 E CA -0.851 55.601 56.400 0.088 0.000 0.786 26 E CB 2.797 32.540 29.700 0.072 0.000 1.191 26 E HN 0.765 nan 8.360 nan 0.000 0.411 27 G N 0.351 109.163 108.800 0.021 0.000 2.620 27 G HA2 0.524 4.484 3.960 -0.001 0.000 0.301 27 G HA3 0.524 4.484 3.960 -0.001 0.000 0.301 27 G C -1.655 173.254 174.900 0.014 0.000 1.347 27 G CA -0.467 44.617 45.100 -0.026 0.000 0.971 27 G HN 0.322 nan 8.290 nan 0.000 0.488 28 V N 0.861 120.775 119.914 -0.000 0.000 2.686 28 V HA 0.976 5.096 4.120 -0.001 0.000 0.306 28 V C 0.100 176.195 176.094 0.000 0.000 1.065 28 V CA 0.526 62.834 62.300 0.014 0.000 0.894 28 V CB 1.591 33.422 31.823 0.012 0.000 1.004 28 V HN 1.493 nan 8.190 nan 0.000 0.424 29 G N 4.928 113.732 108.800 0.007 0.000 2.727 29 G HA2 0.748 4.708 3.960 -0.001 0.000 0.289 29 G HA3 0.748 4.708 3.960 -0.001 0.000 0.289 29 G C -2.386 172.497 174.900 -0.028 0.000 1.418 29 G CA -0.762 44.321 45.100 -0.028 0.000 0.818 29 G HN 0.743 nan 8.290 nan 0.000 0.486 30 L N -0.290 120.882 121.223 -0.085 0.000 2.431 30 L HA 0.861 5.201 4.340 -0.001 0.000 0.266 30 L C 0.406 177.168 176.870 -0.181 0.000 0.978 30 L CA -0.244 54.555 54.840 -0.069 0.000 0.822 30 L CB 2.025 44.056 42.059 -0.046 0.000 1.310 30 L HN 1.052 nan 8.230 nan 0.000 0.409 31 G N 1.403 110.136 108.800 -0.110 0.000 2.672 31 G HA2 0.655 4.614 3.960 -0.001 0.000 0.292 31 G HA3 0.655 4.614 3.960 -0.001 0.000 0.292 31 G C -1.445 173.567 174.900 0.187 0.000 1.375 31 G CA -0.641 44.346 45.100 -0.187 0.000 0.890 31 G HN 0.345 nan 8.290 nan 0.000 0.476 32 K N 1.873 122.398 120.400 0.208 0.000 2.540 32 K HA 0.265 4.584 4.320 -0.001 0.000 0.218 32 K C -2.041 174.713 176.600 0.256 0.000 1.017 32 K CA -1.581 54.834 56.287 0.214 0.000 1.029 32 K CB 2.877 35.451 32.500 0.123 0.000 1.348 32 K HN 0.105 nan 8.250 nan 0.000 0.508 33 P HA -0.137 nan 4.420 nan 0.000 0.216 33 P C 0.530 177.704 177.300 -0.211 0.000 1.150 33 P CA 1.222 64.219 63.100 -0.172 0.000 0.837 33 P CB 0.132 31.471 31.700 -0.602 0.000 0.786 34 F N -0.466 119.543 119.950 0.099 0.000 2.456 34 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 34 F C 2.035 177.888 175.800 0.088 0.000 1.104 34 F CA 0.797 58.846 58.000 0.082 0.000 1.435 34 F CB -0.507 38.528 39.000 0.060 0.000 1.078 34 F HN -0.046 nan 8.300 nan 0.000 0.546 35 E N -0.209 120.132 120.200 0.235 0.000 2.447 35 E HA 0.119 4.468 4.350 -0.001 0.000 0.195 35 E C 1.505 178.210 176.600 0.175 0.000 1.028 35 E CA 0.427 56.926 56.400 0.166 0.000 0.876 35 E CB 0.099 29.862 29.700 0.106 0.000 0.885 35 E HN 0.351 nan 8.360 nan 0.000 0.500 36 G N 2.372 111.286 108.800 0.190 0.000 2.246 36 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.273 36 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.273 36 G C -0.222 174.834 174.900 0.259 0.000 1.055 36 G CA 0.497 45.727 45.100 0.218 0.000 0.851 36 G HN 0.121 nan 8.290 nan 0.000 0.500 37 K N -0.202 120.300 120.400 0.171 0.000 2.422 37 K HA 0.644 4.963 4.320 -0.001 0.000 0.251 37 K C 0.023 176.564 176.600 -0.098 0.000 0.933 37 K CA -0.772 55.542 56.287 0.045 0.000 0.798 37 K CB 1.857 34.327 32.500 -0.050 0.000 1.238 37 K HN 0.555 nan 8.250 nan 0.000 0.428 38 Q N -0.143 119.531 119.800 -0.211 0.000 2.435 38 Q HA 0.590 4.930 4.340 -0.001 0.000 0.282 38 Q C -1.478 174.304 176.000 -0.362 0.000 1.020 38 Q CA -0.988 54.567 55.803 -0.413 0.000 0.820 38 Q CB 2.263 30.556 28.738 -0.742 0.000 1.436 38 Q HN 0.379 nan 8.270 nan 0.000 0.395 39 S N 1.853 117.337 115.700 -0.360 0.000 2.541 39 S HA 0.845 5.315 4.470 -0.001 0.000 0.280 39 S C -1.063 173.458 174.600 -0.132 0.000 1.112 39 S CA -0.718 57.298 58.200 -0.307 0.000 0.925 39 S CB 1.198 64.134 63.200 -0.439 0.000 1.067 39 S HN 0.691 nan 8.310 nan 0.000 0.479 40 M N 2.125 121.708 119.600 -0.029 0.000 2.531 40 M HA 0.683 5.163 4.480 -0.001 0.000 0.286 40 M C -1.975 174.318 176.300 -0.012 0.000 1.232 40 M CA -0.808 54.475 55.300 -0.028 0.000 0.877 40 M CB 1.983 34.560 32.600 -0.039 0.000 1.726 40 M HN 0.258 nan 8.290 nan 0.000 0.463 41 D N 3.110 123.492 120.400 -0.029 0.000 2.256 41 D HA 0.666 5.305 4.640 -0.001 0.000 0.240 41 D C -1.182 175.077 176.300 -0.069 0.000 1.062 41 D CA -0.044 53.933 54.000 -0.038 0.000 0.832 41 D CB 2.091 42.876 40.800 -0.024 0.000 1.135 41 D HN 0.572 nan 8.370 nan 0.000 0.484 42 L N 2.156 123.324 121.223 -0.091 0.000 2.341 42 L HA 0.462 4.801 4.340 -0.001 0.000 0.278 42 L C 0.205 177.054 176.870 -0.035 0.000 1.005 42 L CA -0.703 54.064 54.840 -0.121 0.000 0.818 42 L CB 1.734 43.650 42.059 -0.239 0.000 1.259 42 L HN -0.033 nan 8.230 nan 0.000 0.418 43 K N 2.569 122.971 120.400 0.004 0.000 2.376 43 K HA 0.490 4.809 4.320 -0.001 0.000 0.257 43 K C -1.107 175.553 176.600 0.099 0.000 0.939 43 K CA -0.821 55.492 56.287 0.044 0.000 0.809 43 K CB 2.744 35.262 32.500 0.030 0.000 1.121 43 K HN 0.214 nan 8.250 nan 0.000 0.425 44 V N 4.587 124.577 119.914 0.128 0.000 2.479 44 V HA 0.014 4.133 4.120 -0.001 0.000 0.281 44 V C 1.023 177.192 176.094 0.126 0.000 1.031 44 V CA 0.232 62.630 62.300 0.163 0.000 1.038 44 V CB 0.647 32.564 31.823 0.157 0.000 0.981 44 V HN 0.730 nan 8.190 nan 0.000 0.478 45 K N 3.028 123.513 120.400 0.143 0.000 2.313 45 K HA 0.288 4.607 4.320 -0.001 0.000 0.197 45 K C 0.270 176.936 176.600 0.110 0.000 1.061 45 K CA 0.442 56.793 56.287 0.108 0.000 0.980 45 K CB 0.867 33.425 32.500 0.098 0.000 0.888 45 K HN 0.713 nan 8.250 nan 0.000 0.502 46 E N -0.879 119.410 120.200 0.149 0.000 2.331 46 E HA 0.401 4.751 4.350 -0.001 0.000 0.275 46 E C -0.297 176.432 176.600 0.214 0.000 0.895 46 E CA -0.296 56.192 56.400 0.147 0.000 0.753 46 E CB 2.131 31.905 29.700 0.123 0.000 1.216 46 E HN 0.197 nan 8.360 nan 0.000 0.434 47 G N 1.516 110.427 108.800 0.185 0.000 2.159 47 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.256 47 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.256 47 G C 0.398 175.384 174.900 0.143 0.000 0.977 47 G CA -0.091 45.145 45.100 0.227 0.000 0.652 47 G HN 0.742 nan 8.290 nan 0.000 0.531 48 G N 0.092 108.951 108.800 0.098 0.000 2.437 48 G HA2 0.730 4.690 3.960 -0.001 0.000 0.319 48 G HA3 0.730 4.690 3.960 -0.001 0.000 0.319 48 G C -1.344 173.561 174.900 0.009 0.000 1.158 48 G CA -0.563 44.557 45.100 0.034 0.000 0.899 48 G HN 0.299 nan 8.290 nan 0.000 0.502 49 P HA 0.182 nan 4.420 nan 0.000 0.271 49 P C -0.064 177.152 177.300 -0.138 0.000 1.216 49 P CA -0.273 62.798 63.100 -0.047 0.000 0.776 49 P CB 0.959 32.638 31.700 -0.035 0.000 0.881 50 L N 4.812 125.892 121.223 -0.240 0.000 2.453 50 L HA 0.095 4.434 4.340 -0.001 0.000 0.272 50 L C -1.222 175.336 176.870 -0.520 0.000 1.182 50 L CA -1.282 53.240 54.840 -0.530 0.000 0.858 50 L CB 0.092 41.539 42.059 -1.019 0.000 1.120 50 L HN 0.320 nan 8.230 nan 0.000 0.474 51 P HA 0.107 nan 4.420 nan 0.000 0.249 51 P C -0.849 176.391 177.300 -0.100 0.000 1.544 51 P CA 0.168 63.115 63.100 -0.254 0.000 0.932 51 P CB -0.265 31.276 31.700 -0.266 0.000 1.524 52 F N -2.903 116.933 119.950 -0.189 0.000 2.662 52 F HA 0.781 5.308 4.527 -0.001 0.000 0.312 52 F C -0.771 174.856 175.800 -0.288 0.000 1.113 52 F CA -2.411 55.449 58.000 -0.233 0.000 0.951 52 F CB 0.421 39.281 39.000 -0.232 0.000 1.344 52 F HN -0.202 nan 8.300 nan 0.000 0.462 53 A N 1.402 124.174 122.820 -0.080 0.000 2.548 53 A HA 0.106 4.425 4.320 -0.001 0.000 0.247 53 A C 0.343 177.861 177.584 -0.111 0.000 1.067 53 A CA -0.065 51.859 52.037 -0.187 0.000 0.757 53 A CB -0.697 18.198 19.000 -0.174 0.000 0.996 53 A HN 0.991 nan 8.150 nan 0.000 0.504 54 Y N 1.639 121.693 120.300 -0.410 0.000 2.315 54 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 54 Y C 1.645 177.550 175.900 0.009 0.000 1.154 54 Y CA 2.383 60.334 58.100 -0.249 0.000 1.229 54 Y CB 0.193 38.437 38.460 -0.361 0.000 0.980 54 Y HN 0.795 nan 8.280 nan 0.000 0.540 55 D N 0.390 120.885 120.400 0.160 0.000 2.221 55 D HA -0.209 4.431 4.640 -0.001 0.000 0.204 55 D C 2.061 178.658 176.300 0.493 0.000 0.982 55 D CA 1.707 55.884 54.000 0.296 0.000 0.857 55 D CB -0.481 40.316 40.800 -0.005 0.000 0.934 55 D HN 0.680 nan 8.370 nan 0.000 0.475 56 I N -2.291 118.461 120.570 0.302 0.000 2.916 56 I HA -0.098 4.071 4.170 -0.001 0.000 0.267 56 I C 1.633 177.918 176.117 0.280 0.000 1.263 56 I CA 0.825 62.385 61.300 0.434 0.000 1.471 56 I CB -0.185 37.941 38.000 0.210 0.000 1.089 56 I HN -0.097 nan 8.210 nan 0.000 0.468 57 L N 0.909 122.146 121.223 0.024 0.000 2.556 57 L HA 0.064 4.403 4.340 -0.001 0.000 0.226 57 L C 2.665 179.488 176.870 -0.080 0.000 1.089 57 L CA 0.901 55.553 54.840 -0.314 0.000 0.864 57 L CB -0.482 41.241 42.059 -0.559 0.000 1.067 57 L HN 0.358 nan 8.230 nan 0.000 0.477 58 T N -2.469 112.246 114.554 0.270 0.000 2.821 58 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 58 T C 1.710 176.554 174.700 0.240 0.000 1.046 58 T CA 1.048 63.389 62.100 0.402 0.000 1.139 58 T CB -0.240 68.909 68.868 0.468 0.000 0.871 58 T HN 0.181 nan 8.240 nan 0.000 0.454 59 M N 0.904 120.572 119.600 0.114 0.000 2.562 59 M HA 0.334 4.813 4.480 -0.001 0.000 0.257 59 M C 2.644 179.008 176.300 0.107 0.000 1.099 59 M CA 0.746 56.058 55.300 0.020 0.000 1.099 59 M CB -0.219 32.305 32.600 -0.127 0.000 1.427 59 M HN 0.460 nan 8.290 nan 0.000 0.489 60 A N 0.425 123.330 122.820 0.142 0.000 1.930 60 A HA 0.083 4.403 4.320 -0.001 0.000 0.215 60 A C 0.934 178.667 177.584 0.247 0.000 1.176 60 A CA 0.569 52.765 52.037 0.265 0.000 0.632 60 A CB -0.418 18.707 19.000 0.209 0.000 0.819 60 A HN 0.314 nan 8.150 nan 0.000 0.445 66 R N 2.024 122.479 120.500 -0.074 0.000 2.323 66 R HA 0.200 4.539 4.340 -0.001 0.000 0.198 66 R C 1.408 177.467 176.300 -0.401 0.000 0.988 66 R CA 0.507 56.297 56.100 -0.517 0.000 1.041 66 R CB -0.411 28.966 30.300 -1.538 0.000 0.926 66 R HN 0.444 nan 8.270 nan 0.000 0.476 67 V N 0.023 119.795 119.914 -0.236 0.000 2.594 67 V HA -0.139 3.981 4.120 -0.001 0.000 0.253 67 V C 0.131 175.936 176.094 -0.482 0.000 1.069 67 V CA 1.276 63.378 62.300 -0.330 0.000 1.082 67 V CB -0.287 31.207 31.823 -0.549 0.000 0.680 67 V HN 0.172 nan 8.190 nan 0.000 0.469 68 F N 1.272 121.146 119.950 -0.127 0.000 2.606 68 F HA 0.640 5.166 4.527 -0.001 0.000 0.347 68 F C 0.371 176.154 175.800 -0.029 0.000 1.207 68 F CA 0.305 58.260 58.000 -0.076 0.000 1.306 68 F CB -0.316 38.652 39.000 -0.055 0.000 1.657 68 F HN 0.113 nan 8.300 nan 0.000 0.606 69 A N 1.374 124.251 122.820 0.095 0.000 2.488 69 A HA 0.489 4.808 4.320 -0.001 0.000 0.298 69 A C -0.718 176.935 177.584 0.114 0.000 1.044 69 A CA -1.044 51.030 52.037 0.061 0.000 0.693 69 A CB 1.165 20.175 19.000 0.016 0.000 1.272 69 A HN 0.281 nan 8.150 nan 0.000 0.402 70 K N 2.504 122.924 120.400 0.032 0.000 2.292 70 K HA 0.350 4.670 4.320 -0.001 0.000 0.290 70 K C -1.528 175.057 176.600 -0.025 0.000 1.083 70 K CA 0.140 56.468 56.287 0.069 0.000 0.918 70 K CB 0.050 32.587 32.500 0.061 0.000 1.089 70 K HN 0.644 nan 8.250 nan 0.000 0.473 71 Y N 5.521 125.824 120.300 0.006 0.000 2.320 71 Y HA 0.240 4.789 4.550 -0.001 0.000 0.334 71 Y C -1.462 174.435 175.900 -0.005 0.000 1.055 71 Y CA -1.800 56.284 58.100 -0.026 0.000 1.143 71 Y CB 0.965 39.414 38.460 -0.018 0.000 1.193 71 Y HN 0.644 nan 8.280 nan 0.000 0.477 72 P HA 0.084 nan 4.420 nan 0.000 0.274 72 P C -0.123 177.227 177.300 0.083 0.000 1.256 72 P CA -0.195 62.938 63.100 0.055 0.000 0.795 72 P CB 1.026 32.734 31.700 0.013 0.000 1.038 73 E N 0.259 120.493 120.200 0.057 0.000 2.204 73 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 73 E C 1.186 177.811 176.600 0.041 0.000 0.990 73 E CA 1.028 57.456 56.400 0.047 0.000 0.821 73 E CB -0.206 29.511 29.700 0.029 0.000 0.750 73 E HN 0.506 nan 8.360 nan 0.000 0.477 74 N N 0.757 119.481 118.700 0.040 0.000 2.314 74 N HA 0.010 4.750 4.740 -0.001 0.000 0.200 74 N C 0.031 175.562 175.510 0.035 0.000 1.135 74 N CA 0.209 53.280 53.050 0.035 0.000 0.835 74 N CB 0.226 38.734 38.487 0.035 0.000 0.989 74 N HN 0.085 nan 8.380 nan 0.000 0.478 75 I N 0.764 121.360 120.570 0.044 0.000 2.436 75 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 75 I C -0.290 175.842 176.117 0.025 0.000 1.010 75 I CA -1.273 60.042 61.300 0.026 0.000 1.098 75 I CB 2.595 40.590 38.000 -0.008 0.000 1.266 75 I HN -0.302 nan 8.210 nan 0.000 0.434 76 V N 4.618 124.505 119.914 -0.044 0.000 2.585 76 V HA -0.040 4.079 4.120 -0.001 0.000 0.296 76 V C 0.259 176.197 176.094 -0.260 0.000 1.035 76 V CA 0.365 62.607 62.300 -0.097 0.000 1.084 76 V CB 0.705 32.492 31.823 -0.059 0.000 0.953 76 V HN 0.661 nan 8.190 nan 0.000 0.483 77 D N 3.659 123.843 120.400 -0.362 0.000 2.467 77 D HA 0.100 4.739 4.640 -0.001 0.000 0.220 77 D C 0.540 176.564 176.300 -0.460 0.000 1.103 77 D CA -0.385 53.194 54.000 -0.702 0.000 0.886 77 D CB 0.573 41.046 40.800 -0.545 0.000 1.025 77 D HN 0.573 nan 8.370 nan 0.000 0.514 78 Y N 3.694 123.575 120.300 -0.698 0.000 2.207 78 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 78 Y C 1.109 176.511 175.900 -0.829 0.000 1.156 78 Y CA 1.778 59.408 58.100 -0.783 0.000 1.182 78 Y CB -0.081 37.736 38.460 -1.073 0.000 0.979 78 Y HN 0.357 nan 8.280 nan 0.000 0.521 79 F N -0.237 119.497 119.950 -0.361 0.000 2.149 79 F HA -0.033 4.493 4.527 -0.001 0.000 0.294 79 F C 2.274 177.982 175.800 -0.154 0.000 1.095 79 F CA 1.223 58.973 58.000 -0.416 0.000 1.276 79 F CB -0.520 38.249 39.000 -0.385 0.000 1.023 79 F HN -0.255 nan 8.300 nan 0.000 0.480 80 K N 0.284 120.698 120.400 0.023 0.000 2.147 80 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 80 K C 1.922 178.560 176.600 0.063 0.000 1.049 80 K CA 1.238 57.573 56.287 0.080 0.000 0.936 80 K CB -0.320 32.172 32.500 -0.012 0.000 0.722 80 K HN 0.404 nan 8.250 nan 0.000 0.446 81 Q N 0.224 119.967 119.800 -0.096 0.000 2.224 81 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 81 Q C 2.080 177.989 176.000 -0.151 0.000 0.970 81 Q CA 1.537 57.267 55.803 -0.122 0.000 0.865 81 Q CB 0.025 28.640 28.738 -0.204 0.000 0.922 81 Q HN 0.321 nan 8.270 nan 0.000 0.445 82 S N -0.483 115.064 115.700 -0.255 0.000 2.481 82 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 82 S C 0.430 174.827 174.600 -0.338 0.000 0.996 82 S CA -0.052 57.920 58.200 -0.380 0.000 0.942 82 S CB -0.106 62.761 63.200 -0.554 0.000 0.768 82 S HN 0.092 nan 8.310 nan 0.000 0.520 83 F N 2.483 122.439 119.950 0.009 0.000 2.370 83 F HA 0.417 4.943 4.527 -0.001 0.000 0.324 83 F C -1.032 174.776 175.800 0.014 0.000 1.116 83 F CA -2.248 55.782 58.000 0.051 0.000 1.123 83 F CB 0.701 39.763 39.000 0.104 0.000 1.238 83 F HN -0.086 nan 8.300 nan 0.000 0.536 84 P HA -0.062 nan 4.420 nan 0.000 0.229 84 P C 0.651 178.078 177.300 0.212 0.000 1.160 84 P CA 1.047 64.317 63.100 0.284 0.000 0.777 84 P CB 0.218 32.001 31.700 0.138 0.000 0.814 85 E N 0.366 120.592 120.200 0.044 0.000 2.085 85 E HA 0.081 4.431 4.350 -0.001 0.000 0.194 85 E C 1.436 177.972 176.600 -0.108 0.000 0.994 85 E CA 1.548 57.932 56.400 -0.027 0.000 0.801 85 E CB -0.760 28.903 29.700 -0.062 0.000 0.743 85 E HN 0.351 nan 8.360 nan 0.000 0.453 86 G N -0.924 107.635 108.800 -0.402 0.000 2.548 86 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.208 86 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.208 86 G C -1.014 173.715 174.900 -0.285 0.000 1.308 86 G CA -0.443 44.243 45.100 -0.690 0.000 0.924 86 G HN 0.408 nan 8.290 nan 0.000 0.540 87 Y N -1.953 118.184 120.300 -0.271 0.000 2.713 87 Y HA 0.834 5.384 4.550 -0.001 0.000 0.335 87 Y C -0.090 175.843 175.900 0.054 0.000 1.222 87 Y CA -0.388 57.668 58.100 -0.073 0.000 1.061 87 Y CB 0.789 39.247 38.460 -0.003 0.000 1.314 87 Y HN 1.884 nan 8.280 nan 0.000 0.453 88 S N 0.946 116.700 115.700 0.089 0.000 2.671 88 S HA 0.854 5.323 4.470 -0.001 0.000 0.299 88 S C -1.421 173.349 174.600 0.283 0.000 1.116 88 S CA -0.640 57.531 58.200 -0.049 0.000 0.912 88 S CB 2.180 65.345 63.200 -0.057 0.000 1.130 88 S HN 1.420 nan 8.310 nan 0.000 0.501 89 W N -0.271 121.086 121.300 0.094 0.000 3.031 89 W HA 0.780 5.440 4.660 -0.001 0.000 0.337 89 W C -1.625 174.863 176.519 -0.052 0.000 1.187 89 W CA -0.819 56.552 57.345 0.043 0.000 1.166 89 W CB 0.918 30.399 29.460 0.035 0.000 1.437 89 W HN 0.718 nan 8.180 nan 0.000 0.551 90 E N 1.813 122.213 120.200 0.333 0.000 2.293 90 E HA 0.592 4.942 4.350 -0.001 0.000 0.270 90 E C -1.221 175.469 176.600 0.150 0.000 0.879 90 E CA -1.045 55.480 56.400 0.209 0.000 0.756 90 E CB 3.504 33.234 29.700 0.051 0.000 1.208 90 E HN 0.399 nan 8.360 nan 0.000 0.428 91 R N 1.219 121.785 120.500 0.111 0.000 2.604 91 R HA 0.434 4.773 4.340 -0.001 0.000 0.270 91 R C -1.573 174.629 176.300 -0.163 0.000 1.052 91 R CA -0.473 55.577 56.100 -0.083 0.000 0.902 91 R CB 1.613 31.804 30.300 -0.183 0.000 1.233 91 R HN 0.691 nan 8.270 nan 0.000 0.455 92 S N 3.454 119.015 115.700 -0.233 0.000 2.503 92 S HA 0.669 5.138 4.470 -0.001 0.000 0.301 92 S C -0.433 173.925 174.600 -0.404 0.000 1.087 92 S CA -0.936 57.105 58.200 -0.265 0.000 1.042 92 S CB 1.767 64.857 63.200 -0.185 0.000 1.043 92 S HN 0.557 nan 8.310 nan 0.000 0.489 93 M N 2.842 122.191 119.600 -0.419 0.000 2.106 93 M HA 0.464 4.943 4.480 -0.001 0.000 0.288 93 M C -1.391 174.725 176.300 -0.306 0.000 0.941 93 M CA -0.147 54.825 55.300 -0.547 0.000 0.934 93 M CB 1.576 33.769 32.600 -0.677 0.000 1.551 93 M HN 0.591 nan 8.290 nan 0.000 0.437 94 I N 3.457 123.849 120.570 -0.296 0.000 2.328 94 I HA 0.370 4.540 4.170 -0.001 0.000 0.287 94 I C -0.981 175.007 176.117 -0.215 0.000 1.012 94 I CA -0.699 60.496 61.300 -0.175 0.000 1.195 94 I CB 0.763 38.685 38.000 -0.131 0.000 1.350 94 I HN 0.536 nan 8.210 nan 0.000 0.464 95 Y N 3.872 124.130 120.300 -0.069 0.000 2.335 95 Y HA 0.085 4.635 4.550 -0.001 0.000 0.323 95 Y C 1.648 177.500 175.900 -0.079 0.000 1.224 95 Y CA -0.529 57.511 58.100 -0.101 0.000 1.241 95 Y CB 0.924 39.377 38.460 -0.012 0.000 1.235 95 Y HN 0.602 nan 8.280 nan 0.000 0.492 96 E N -0.348 119.882 120.200 0.051 0.000 2.338 96 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 96 E C 0.187 176.877 176.600 0.150 0.000 1.007 96 E CA 1.427 57.876 56.400 0.083 0.000 0.849 96 E CB -0.158 29.591 29.700 0.081 0.000 0.774 96 E HN 0.737 nan 8.360 nan 0.000 0.506 97 D N -0.348 120.208 120.400 0.259 0.000 2.358 97 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 97 D C 1.234 177.597 176.300 0.104 0.000 1.123 97 D CA 0.310 54.432 54.000 0.205 0.000 0.833 97 D CB 0.517 41.480 40.800 0.272 0.000 0.946 97 D HN 0.330 nan 8.370 nan 0.000 0.505 98 G N -0.646 108.189 108.800 0.058 0.000 2.213 98 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.236 98 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.236 98 G C 0.706 175.508 174.900 -0.162 0.000 0.991 98 G CA -0.147 44.932 45.100 -0.035 0.000 0.629 98 G HN 0.771 nan 8.290 nan 0.000 0.517 99 G N 0.119 108.745 108.800 -0.290 0.000 2.340 99 G HA2 0.489 4.449 3.960 -0.001 0.000 0.245 99 G HA3 0.489 4.449 3.960 -0.001 0.000 0.245 99 G C -0.123 174.486 174.900 -0.485 0.000 1.294 99 G CA 0.155 44.678 45.100 -0.961 0.000 0.896 99 G HN 0.759 nan 8.290 nan 0.000 0.522 100 I N 1.203 121.498 120.570 -0.458 0.000 2.499 100 I HA 0.257 4.427 4.170 -0.001 0.000 0.288 100 I C -0.474 175.563 176.117 -0.133 0.000 1.048 100 I CA -0.660 60.537 61.300 -0.172 0.000 1.062 100 I CB 2.260 40.168 38.000 -0.154 0.000 1.238 100 I HN 0.337 nan 8.210 nan 0.000 0.426 101 C N 4.419 123.684 119.300 -0.060 0.000 2.456 101 C HA 0.627 5.086 4.460 -0.001 0.000 0.325 101 C C -0.320 174.466 174.990 -0.340 0.000 1.217 101 C CA -0.635 58.249 59.018 -0.224 0.000 1.687 101 C CB 1.095 28.705 27.740 -0.217 0.000 2.270 101 C HN 0.824 nan 8.230 nan 0.000 0.499 102 N N 1.143 119.595 118.700 -0.413 0.000 2.238 102 N HA 0.796 5.535 4.740 -0.001 0.000 0.302 102 N C -1.183 174.121 175.510 -0.344 0.000 1.072 102 N CA -0.438 52.420 53.050 -0.320 0.000 0.792 102 N CB 1.679 40.047 38.487 -0.199 0.000 1.425 102 N HN 0.894 nan 8.380 nan 0.000 0.478 103 A N 0.353 123.077 122.820 -0.161 0.000 2.539 103 A HA 0.878 5.198 4.320 -0.001 0.000 0.296 103 A C -0.708 176.942 177.584 0.110 0.000 1.073 103 A CA -0.527 51.510 52.037 0.001 0.000 0.700 103 A CB 1.201 20.334 19.000 0.221 0.000 1.296 103 A HN 1.078 nan 8.150 nan 0.000 0.405 104 T N -0.636 113.856 114.554 -0.103 0.000 2.903 104 T HA 0.732 5.081 4.350 -0.001 0.000 0.299 104 T C -1.078 173.150 174.700 -0.787 0.000 1.093 104 T CA -0.813 61.081 62.100 -0.344 0.000 1.002 104 T CB 1.839 70.584 68.868 -0.205 0.000 1.127 104 T HN 0.660 nan 8.240 nan 0.000 0.488 105 N N 0.630 118.599 118.700 -1.219 0.000 2.260 105 N HA 0.461 5.201 4.740 -0.001 0.000 0.293 105 N C -2.274 172.826 175.510 -0.683 0.000 1.058 105 N CA -0.499 51.902 53.050 -1.081 0.000 0.824 105 N CB 2.573 40.042 38.487 -1.695 0.000 1.551 105 N HN 0.913 nan 8.380 nan 0.000 0.475 106 D N 2.385 122.548 120.400 -0.396 0.000 2.425 106 D HA 0.481 5.120 4.640 -0.001 0.000 0.240 106 D C -0.734 175.446 176.300 -0.201 0.000 1.080 106 D CA -0.298 53.542 54.000 -0.268 0.000 0.836 106 D CB 0.763 41.466 40.800 -0.162 0.000 1.125 106 D HN 0.425 nan 8.370 nan 0.000 0.525 107 I N 3.673 124.105 120.570 -0.230 0.000 2.362 107 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 107 I C 0.418 176.590 176.117 0.093 0.000 0.994 107 I CA -0.439 60.817 61.300 -0.073 0.000 1.158 107 I CB 1.737 39.633 38.000 -0.172 0.000 1.315 107 I HN 0.393 nan 8.210 nan 0.000 0.451 108 T N 3.447 118.126 114.554 0.209 0.000 2.858 108 T HA 0.774 5.123 4.350 -0.001 0.000 0.285 108 T C -0.934 173.972 174.700 0.344 0.000 1.052 108 T CA -0.879 61.374 62.100 0.255 0.000 1.009 108 T CB 2.107 71.045 68.868 0.117 0.000 1.241 108 T HN 0.292 nan 8.240 nan 0.000 0.542 109 L N 1.274 122.649 121.223 0.252 0.000 2.381 109 L HA 0.725 5.064 4.340 -0.001 0.000 0.274 109 L C -1.731 175.146 176.870 0.011 0.000 0.988 109 L CA -0.333 54.545 54.840 0.063 0.000 0.824 109 L CB 1.851 43.929 42.059 0.033 0.000 1.263 109 L HN 0.885 nan 8.230 nan 0.000 0.410 110 D N 4.167 124.541 120.400 -0.044 0.000 2.454 110 D HA 0.604 5.243 4.640 -0.001 0.000 0.247 110 D C 0.703 176.964 176.300 -0.065 0.000 1.129 110 D CA 0.852 54.834 54.000 -0.030 0.000 0.877 110 D CB 1.149 41.945 40.800 -0.006 0.000 1.082 110 D HN 0.926 nan 8.370 nan 0.000 0.537 111 G N 4.809 113.572 108.800 -0.061 0.000 2.602 111 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.310 111 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.310 111 G C 0.534 175.358 174.900 -0.128 0.000 1.183 111 G CA 0.668 45.727 45.100 -0.070 0.000 0.979 111 G HN 0.654 nan 8.290 nan 0.000 0.545 112 D N 0.233 120.560 120.400 -0.123 0.000 2.427 112 D HA 0.365 5.005 4.640 -0.001 0.000 0.224 112 D C 0.244 176.412 176.300 -0.221 0.000 1.157 112 D CA 0.078 53.975 54.000 -0.171 0.000 0.828 112 D CB -0.450 40.300 40.800 -0.084 0.000 0.974 112 D HN 0.497 nan 8.370 nan 0.000 0.498 113 C N 1.285 120.450 119.300 -0.224 0.000 2.301 113 C HA 0.405 4.864 4.460 -0.001 0.000 0.323 113 C C -0.525 174.339 174.990 -0.210 0.000 1.265 113 C CA -0.872 58.058 59.018 -0.147 0.000 1.503 113 C CB -0.687 27.028 27.740 -0.041 0.000 2.195 113 C HN 0.238 nan 8.230 nan 0.000 0.477 114 Y N 4.070 124.397 120.300 0.046 0.000 2.359 114 Y HA 0.423 4.972 4.550 -0.001 0.000 0.330 114 Y C 0.731 176.687 175.900 0.093 0.000 1.143 114 Y CA -0.214 57.925 58.100 0.064 0.000 1.318 114 Y CB 0.407 38.930 38.460 0.106 0.000 1.234 114 Y HN 0.380 nan 8.280 nan 0.000 0.522 115 I N 3.689 124.400 120.570 0.235 0.000 2.362 115 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 115 I C -0.734 175.470 176.117 0.145 0.000 0.994 115 I CA -0.821 60.571 61.300 0.154 0.000 1.158 115 I CB 0.763 38.821 38.000 0.097 0.000 1.315 115 I HN 0.602 nan 8.210 nan 0.000 0.451 116 C N 5.240 124.616 119.300 0.127 0.000 2.345 116 C HA 0.462 4.922 4.460 -0.001 0.000 0.323 116 C C 0.320 175.335 174.990 0.043 0.000 1.276 116 C CA -0.730 58.336 59.018 0.080 0.000 1.543 116 C CB 1.114 28.935 27.740 0.134 0.000 2.211 116 C HN 0.665 nan 8.230 nan 0.000 0.493 117 E N 2.919 123.101 120.200 -0.030 0.000 2.141 117 E HA 0.510 4.859 4.350 -0.001 0.000 0.259 117 E C -1.032 175.506 176.600 -0.105 0.000 0.883 117 E CA -0.056 56.320 56.400 -0.040 0.000 0.744 117 E CB 1.298 30.970 29.700 -0.048 0.000 1.150 117 E HN 0.588 nan 8.360 nan 0.000 0.420 118 I N 2.462 122.997 120.570 -0.059 0.000 2.441 118 I HA 0.431 4.600 4.170 -0.001 0.000 0.295 118 I C -0.114 175.969 176.117 -0.057 0.000 0.994 118 I CA -0.929 60.313 61.300 -0.098 0.000 1.144 118 I CB 1.507 39.502 38.000 -0.009 0.000 1.314 118 I HN 0.203 nan 8.210 nan 0.000 0.445 119 R N 5.606 126.058 120.500 -0.079 0.000 2.562 119 R HA 0.602 4.941 4.340 -0.001 0.000 0.298 119 R C -1.950 174.376 176.300 0.042 0.000 0.961 119 R CA -0.472 55.602 56.100 -0.043 0.000 0.881 119 R CB 1.141 31.392 30.300 -0.081 0.000 1.159 119 R HN 0.526 nan 8.270 nan 0.000 0.450 120 F N 3.402 123.287 119.950 -0.108 0.000 2.557 120 F HA 0.483 5.009 4.527 -0.001 0.000 0.316 120 F C -1.413 174.353 175.800 -0.057 0.000 1.141 120 F CA -0.532 57.444 58.000 -0.041 0.000 0.922 120 F CB 1.968 40.989 39.000 0.035 0.000 1.194 120 F HN 0.514 nan 8.300 nan 0.000 0.443 121 D N 4.667 124.846 120.400 -0.368 0.000 2.575 121 D HA 0.356 4.995 4.640 -0.001 0.000 0.250 121 D C -0.656 175.486 176.300 -0.262 0.000 1.279 121 D CA -0.367 53.520 54.000 -0.187 0.000 0.925 121 D CB 2.115 42.831 40.800 -0.140 0.000 1.261 121 D HN 0.768 nan 8.370 nan 0.000 0.567 122 G N 0.534 109.305 108.800 -0.049 0.000 2.452 122 G HA2 0.642 4.602 3.960 -0.001 0.000 0.324 122 G HA3 0.642 4.602 3.960 -0.001 0.000 0.324 122 G C -0.169 174.778 174.900 0.078 0.000 1.214 122 G CA -0.582 44.566 45.100 0.080 0.000 0.947 122 G HN 0.322 nan 8.290 nan 0.000 0.478 123 V N -0.536 119.359 119.914 -0.031 0.000 3.130 123 V HA 0.686 4.806 4.120 -0.001 0.000 0.310 123 V C 0.261 176.231 176.094 -0.207 0.000 1.158 123 V CA -1.196 61.070 62.300 -0.058 0.000 1.029 123 V CB 1.861 33.641 31.823 -0.072 0.000 1.057 123 V HN 0.749 nan 8.190 nan 0.000 0.436 124 N N -0.581 118.055 118.700 -0.107 0.000 2.741 124 N HA -0.184 4.555 4.740 -0.001 0.000 0.250 124 N C -0.687 174.713 175.510 -0.184 0.000 1.115 124 N CA 1.110 54.082 53.050 -0.130 0.000 0.724 124 N CB -1.443 36.956 38.487 -0.147 0.000 1.090 124 N HN 0.754 nan 8.380 nan 0.000 0.558 125 F N 1.383 121.333 119.950 -0.001 0.000 2.467 125 F HA 0.277 4.803 4.527 -0.001 0.000 0.362 125 F C -1.349 174.451 175.800 0.001 0.000 1.090 125 F CA -1.633 56.364 58.000 -0.005 0.000 1.202 125 F CB 0.362 39.339 39.000 -0.038 0.000 1.113 125 F HN -0.135 nan 8.300 nan 0.000 0.541 126 P HA 0.070 nan 4.420 nan 0.000 0.268 126 P C 0.120 177.469 177.300 0.082 0.000 1.205 126 P CA 0.019 63.174 63.100 0.092 0.000 0.771 126 P CB 0.967 32.707 31.700 0.066 0.000 0.858 127 A N 3.266 126.120 122.820 0.056 0.000 1.972 127 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 127 A C 1.399 178.991 177.584 0.013 0.000 1.169 127 A CA 1.594 53.654 52.037 0.039 0.000 0.635 127 A CB -0.818 18.201 19.000 0.031 0.000 0.810 127 A HN 0.510 nan 8.150 nan 0.000 0.446 128 N N -0.056 118.647 118.700 0.007 0.000 2.251 128 N HA 0.172 4.911 4.740 -0.001 0.000 0.217 128 N C 0.602 176.090 175.510 -0.036 0.000 1.124 128 N CA 0.639 53.681 53.050 -0.014 0.000 0.843 128 N CB 0.309 38.791 38.487 -0.009 0.000 1.024 128 N HN 0.411 nan 8.380 nan 0.000 0.501 129 G N 1.027 109.806 108.800 -0.036 0.000 2.547 129 G HA2 0.232 4.192 3.960 -0.001 0.000 0.291 129 G HA3 0.232 4.192 3.960 -0.001 0.000 0.291 129 G C -1.428 173.364 174.900 -0.181 0.000 1.211 129 G CA -0.948 44.096 45.100 -0.093 0.000 0.950 129 G HN -0.065 nan 8.290 nan 0.000 0.504 130 P HA -0.048 nan 4.420 nan 0.000 0.225 130 P C 1.829 178.934 177.300 -0.324 0.000 1.156 130 P CA 0.372 63.253 63.100 -0.366 0.000 0.787 130 P CB 0.241 31.604 31.700 -0.560 0.000 0.802 131 V N 0.127 119.834 119.914 -0.345 0.000 2.283 131 V HA -0.177 3.943 4.120 -0.001 0.000 0.243 131 V C 2.584 178.548 176.094 -0.217 0.000 1.039 131 V CA 1.711 63.811 62.300 -0.332 0.000 1.016 131 V CB -1.093 30.352 31.823 -0.631 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.533 118.979 119.600 -0.147 0.000 2.394 132 M HA -0.052 4.428 4.480 -0.001 0.000 0.264 132 M C 1.922 178.179 176.300 -0.071 0.000 1.073 132 M CA 1.260 56.525 55.300 -0.060 0.000 1.111 132 M CB -1.067 31.536 32.600 0.004 0.000 1.401 132 M HN 0.417 nan 8.290 nan 0.000 0.448 133 Q N 0.133 119.872 119.800 -0.101 0.000 2.319 133 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 133 Q C -0.231 175.699 176.000 -0.116 0.000 0.896 133 Q CA -0.142 55.604 55.803 -0.095 0.000 0.942 133 Q CB 0.400 29.085 28.738 -0.089 0.000 1.083 133 Q HN 0.364 nan 8.270 nan 0.000 0.510 134 K N 0.654 120.966 120.400 -0.148 0.000 3.244 134 K HA -0.214 4.105 4.320 -0.001 0.000 0.270 134 K C -0.056 176.450 176.600 -0.156 0.000 1.016 134 K CA 0.343 56.525 56.287 -0.175 0.000 0.754 134 K CB -0.796 31.593 32.500 -0.185 0.000 1.326 134 K HN 0.243 nan 8.250 nan 0.000 0.465 135 R N 0.356 120.758 120.500 -0.162 0.000 2.507 135 R HA 0.015 4.354 4.340 -0.001 0.000 0.298 135 R C 0.581 176.793 176.300 -0.147 0.000 0.999 135 R CA 0.410 56.426 56.100 -0.140 0.000 1.082 135 R CB 0.612 30.828 30.300 -0.139 0.000 1.246 135 R HN 0.403 nan 8.270 nan 0.000 0.553 136 T N -3.282 111.173 114.554 -0.164 0.000 2.922 136 T HA 0.314 4.663 4.350 -0.001 0.000 0.285 136 T C 1.119 175.742 174.700 -0.129 0.000 1.005 136 T CA -0.735 61.269 62.100 -0.160 0.000 1.061 136 T CB 2.117 70.871 68.868 -0.190 0.000 1.007 136 T HN -0.220 nan 8.240 nan 0.000 0.502 137 V N 1.422 121.266 119.914 -0.117 0.000 2.840 137 V HA 0.369 4.488 4.120 -0.001 0.000 0.234 137 V C 0.472 176.537 176.094 -0.047 0.000 1.159 137 V CA 0.949 63.211 62.300 -0.064 0.000 1.194 137 V CB -0.306 31.486 31.823 -0.052 0.000 0.971 137 V HN 1.165 nan 8.190 nan 0.000 0.494 138 K N -1.622 118.731 120.400 -0.079 0.000 2.642 138 K HA 0.284 4.603 4.320 -0.001 0.000 0.290 138 K C -2.124 174.434 176.600 -0.071 0.000 1.006 138 K CA -0.826 55.441 56.287 -0.032 0.000 0.869 138 K CB 0.736 33.265 32.500 0.049 0.000 1.499 138 K HN 0.014 nan 8.250 nan 0.000 0.403 139 W N 2.220 123.549 121.300 0.049 0.000 2.238 139 W HA 0.218 4.877 4.660 -0.001 0.000 0.321 139 W C 0.468 176.999 176.519 0.019 0.000 1.293 139 W CA -0.111 57.255 57.345 0.035 0.000 1.204 139 W CB 0.740 30.174 29.460 -0.043 0.000 1.167 139 W HN 0.366 nan 8.180 nan 0.000 0.553 140 E N 2.302 122.693 120.200 0.317 0.000 2.410 140 E HA 0.021 4.371 4.350 -0.001 0.000 0.255 140 E C 0.217 176.900 176.600 0.139 0.000 1.194 140 E CA -0.623 55.905 56.400 0.213 0.000 0.955 140 E CB 0.466 30.280 29.700 0.189 0.000 0.988 140 E HN 0.300 nan 8.360 nan 0.000 0.461 141 L N 1.863 123.153 121.223 0.111 0.000 2.667 141 L HA -0.081 4.259 4.340 -0.001 0.000 0.278 141 L C -0.526 176.330 176.870 -0.023 0.000 1.217 141 L CA 1.010 55.888 54.840 0.063 0.000 0.935 141 L CB -0.396 41.711 42.059 0.080 0.000 1.193 141 L HN 0.260 nan 8.230 nan 0.000 0.493 142 S N 3.819 119.422 115.700 -0.162 0.000 2.433 142 S HA 0.389 4.858 4.470 -0.001 0.000 0.310 142 S C -0.001 174.511 174.600 -0.146 0.000 1.097 142 S CA -0.482 57.462 58.200 -0.426 0.000 1.103 142 S CB 1.251 63.673 63.200 -1.297 0.000 0.992 142 S HN 0.691 nan 8.310 nan 0.000 0.469 143 T N 3.099 117.700 114.554 0.078 0.000 2.781 143 T HA 0.246 4.596 4.350 -0.001 0.000 0.305 143 T C -0.073 174.773 174.700 0.243 0.000 1.001 143 T CA -0.452 61.729 62.100 0.136 0.000 0.950 143 T CB 0.481 69.408 68.868 0.098 0.000 0.955 143 T HN 0.615 nan 8.240 nan 0.000 0.471 144 E N 3.278 123.609 120.200 0.218 0.000 2.259 144 E HA 0.208 4.557 4.350 -0.001 0.000 0.281 144 E C -0.480 176.142 176.600 0.037 0.000 1.027 144 E CA -0.768 55.752 56.400 0.201 0.000 0.838 144 E CB 0.470 30.331 29.700 0.269 0.000 1.066 144 E HN 0.234 nan 8.360 nan 0.000 0.401 145 K N 4.487 124.882 120.400 -0.008 0.000 2.274 145 K HA 0.389 4.708 4.320 -0.001 0.000 0.262 145 K C -0.914 175.553 176.600 -0.221 0.000 0.961 145 K CA -0.809 55.377 56.287 -0.167 0.000 0.833 145 K CB 1.315 33.785 32.500 -0.051 0.000 1.102 145 K HN 0.425 nan 8.250 nan 0.000 0.436 146 L N 4.057 124.976 121.223 -0.507 0.000 2.346 146 L HA 0.531 4.871 4.340 -0.001 0.000 0.276 146 L C -0.687 175.966 176.870 -0.361 0.000 1.006 146 L CA -0.907 53.689 54.840 -0.407 0.000 0.817 146 L CB 0.934 42.680 42.059 -0.522 0.000 1.272 146 L HN 0.540 nan 8.230 nan 0.000 0.421 147 Y N 0.534 120.709 120.300 -0.209 0.000 2.597 147 Y HA 0.798 5.347 4.550 -0.001 0.000 0.340 147 Y C -1.108 174.778 175.900 -0.023 0.000 1.097 147 Y CA -1.591 56.483 58.100 -0.043 0.000 1.037 147 Y CB 0.905 39.446 38.460 0.135 0.000 1.305 147 Y HN 0.161 nan 8.280 nan 0.000 0.463 148 V N 3.551 123.511 119.914 0.078 0.000 2.546 148 V HA 0.578 4.697 4.120 -0.001 0.000 0.284 148 V C -0.142 176.000 176.094 0.080 0.000 1.050 148 V CA -0.399 61.886 62.300 -0.024 0.000 0.981 148 V CB 1.185 33.017 31.823 0.014 0.000 0.990 148 V HN 0.849 nan 8.190 nan 0.000 0.474 149 R N 2.639 123.130 120.500 -0.015 0.000 2.626 149 R HA 0.347 4.686 4.340 -0.001 0.000 0.274 149 R C -0.979 175.331 176.300 0.017 0.000 1.031 149 R CA -0.533 55.604 56.100 0.061 0.000 0.898 149 R CB 1.372 31.747 30.300 0.126 0.000 1.222 149 R HN 0.760 nan 8.270 nan 0.000 0.455 150 D N 2.872 123.292 120.400 0.033 0.000 2.751 150 D HA -0.188 4.452 4.640 -0.001 0.000 0.233 150 D C 0.687 176.998 176.300 0.018 0.000 1.149 150 D CA 2.051 56.065 54.000 0.023 0.000 0.682 150 D CB -1.100 39.712 40.800 0.019 0.000 1.068 150 D HN 1.052 nan 8.370 nan 0.000 0.429 151 G N -2.214 106.597 108.800 0.019 0.000 2.162 151 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 151 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 151 G C 0.471 175.390 174.900 0.032 0.000 0.976 151 G CA 1.261 46.377 45.100 0.026 0.000 0.655 151 G HN 1.329 nan 8.290 nan 0.000 0.533 152 V N -3.203 116.707 119.914 -0.007 0.000 3.164 152 V HA 0.929 5.048 4.120 -0.001 0.000 0.313 152 V C -0.106 175.866 176.094 -0.203 0.000 1.188 152 V CA -1.481 60.797 62.300 -0.036 0.000 1.058 152 V CB 2.068 33.906 31.823 0.024 0.000 1.110 152 V HN 0.789 nan 8.190 nan 0.000 0.453 153 L N 2.259 123.272 121.223 -0.350 0.000 2.296 153 L HA 0.684 5.023 4.340 -0.001 0.000 0.286 153 L C -0.176 176.569 176.870 -0.207 0.000 1.023 153 L CA -0.107 54.474 54.840 -0.432 0.000 0.812 153 L CB 0.960 42.490 42.059 -0.881 0.000 1.223 153 L HN 0.767 nan 8.230 nan 0.000 0.421 154 K N 2.866 123.022 120.400 -0.407 0.000 2.166 154 K HA 0.798 5.117 4.320 -0.001 0.000 0.245 154 K C -0.641 175.733 176.600 -0.377 0.000 0.967 154 K CA -0.555 55.458 56.287 -0.457 0.000 0.863 154 K CB 1.902 33.890 32.500 -0.852 0.000 1.107 154 K HN 0.727 nan 8.250 nan 0.000 0.436 155 S N -0.069 115.535 115.700 -0.160 0.000 2.596 155 S HA 0.597 5.067 4.470 -0.001 0.000 0.270 155 S C -1.505 173.113 174.600 0.030 0.000 1.155 155 S CA -0.893 57.298 58.200 -0.013 0.000 0.827 155 S CB 2.381 65.663 63.200 0.137 0.000 1.130 155 S HN 0.477 nan 8.310 nan 0.000 0.467 156 D N -0.672 119.764 120.400 0.061 0.000 2.596 156 D HA 0.677 5.316 4.640 -0.001 0.000 0.234 156 D C -0.724 175.531 176.300 -0.076 0.000 1.181 156 D CA -0.623 53.380 54.000 0.004 0.000 0.856 156 D CB 2.140 42.967 40.800 0.046 0.000 1.498 156 D HN 0.955 nan 8.370 nan 0.000 0.446 157 G N 0.364 108.976 108.800 -0.313 0.000 2.720 157 G HA2 0.380 4.339 3.960 -0.001 0.000 0.295 157 G HA3 0.380 4.339 3.960 -0.001 0.000 0.295 157 G C -1.406 172.973 174.900 -0.869 0.000 1.437 157 G CA -0.834 43.873 45.100 -0.655 0.000 0.886 157 G HN 0.437 nan 8.290 nan 0.000 0.509 158 N N 0.488 118.874 118.700 -0.523 0.000 2.609 158 N HA 0.390 5.130 4.740 -0.001 0.000 0.234 158 N C -1.305 174.148 175.510 -0.095 0.000 1.001 158 N CA -0.576 52.295 53.050 -0.298 0.000 0.926 158 N CB 1.079 39.502 38.487 -0.107 0.000 1.130 158 N HN 0.286 nan 8.380 nan 0.000 0.510 159 Y N 0.770 121.052 120.300 -0.031 0.000 2.568 159 Y HA 0.807 5.357 4.550 -0.001 0.000 0.327 159 Y C 0.179 176.208 175.900 0.216 0.000 1.163 159 Y CA -2.036 56.082 58.100 0.030 0.000 1.219 159 Y CB 1.443 39.776 38.460 -0.213 0.000 1.308 159 Y HN 0.676 nan 8.280 nan 0.000 0.503 160 A N 1.330 124.470 122.820 0.533 0.000 2.459 160 A HA 0.705 5.024 4.320 -0.001 0.000 0.296 160 A C -1.761 176.012 177.584 0.314 0.000 1.039 160 A CA -0.673 51.585 52.037 0.368 0.000 0.698 160 A CB 0.850 19.983 19.000 0.221 0.000 1.261 160 A HN 0.692 nan 8.150 nan 0.000 0.405 161 L N 2.473 123.725 121.223 0.048 0.000 2.275 161 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 161 L C 0.947 177.832 176.870 0.025 0.000 1.046 161 L CA -0.462 54.264 54.840 -0.191 0.000 0.805 161 L CB 1.846 43.664 42.059 -0.400 0.000 1.193 161 L HN 0.859 nan 8.230 nan 0.000 0.426 162 S N 4.155 119.831 115.700 -0.040 0.000 2.565 162 S HA 0.564 5.034 4.470 -0.001 0.000 0.276 162 S C -0.358 174.131 174.600 -0.185 0.000 1.326 162 S CA -0.769 57.276 58.200 -0.257 0.000 1.045 162 S CB 0.760 63.837 63.200 -0.206 0.000 0.918 162 S HN 0.436 nan 8.310 nan 0.000 0.505 163 L N 1.727 122.828 121.223 -0.203 0.000 2.334 163 L HA 0.471 4.811 4.340 -0.001 0.000 0.272 163 L C 0.617 177.419 176.870 -0.114 0.000 1.020 163 L CA -1.045 53.714 54.840 -0.135 0.000 0.812 163 L CB 0.969 42.962 42.059 -0.110 0.000 1.264 163 L HN 0.664 nan 8.230 nan 0.000 0.439 164 E N 1.411 121.555 120.200 -0.093 0.000 2.452 164 E HA 0.044 4.393 4.350 -0.001 0.000 0.261 164 E C 0.966 177.530 176.600 -0.061 0.000 0.987 164 E CA 0.994 57.354 56.400 -0.068 0.000 0.926 164 E CB 0.608 30.273 29.700 -0.060 0.000 0.934 164 E HN 0.879 nan 8.360 nan 0.000 0.452 165 G N 1.941 110.713 108.800 -0.047 0.000 2.179 165 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 165 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 165 G C 0.594 175.470 174.900 -0.039 0.000 0.977 165 G CA 0.278 45.356 45.100 -0.037 0.000 0.641 165 G HN 1.242 nan 8.290 nan 0.000 0.533 166 G N -1.977 106.786 108.800 -0.061 0.000 2.497 166 G HA2 0.576 4.536 3.960 -0.001 0.000 0.686 166 G HA3 0.576 4.536 3.960 -0.001 0.000 0.686 166 G C 0.918 175.764 174.900 -0.089 0.000 1.288 166 G CA 0.956 46.014 45.100 -0.070 0.000 0.899 166 G HN 2.640 nan 8.290 nan 0.000 0.608 167 G N -0.239 108.499 108.800 -0.103 0.000 2.756 167 G HA2 0.369 4.328 3.960 -0.001 0.000 0.678 167 G HA3 0.369 4.328 3.960 -0.001 0.000 0.678 167 G C -0.574 174.176 174.900 -0.249 0.000 1.349 167 G CA 0.326 45.393 45.100 -0.053 0.000 0.847 167 G HN 1.777 nan 8.290 nan 0.000 0.548 168 H N -1.397 117.722 119.070 0.082 0.000 2.865 168 H HA 0.576 5.131 4.556 -0.001 0.000 0.372 168 H C -1.395 174.049 175.328 0.193 0.000 1.173 168 H CA -0.388 55.727 56.048 0.112 0.000 1.147 168 H CB 2.285 32.107 29.762 0.099 0.000 1.805 168 H HN 0.646 nan 8.280 nan 0.000 0.553 169 Y N 2.096 122.494 120.300 0.162 0.000 2.326 169 Y HA 0.308 4.858 4.550 -0.001 0.000 0.329 169 Y C -0.672 175.359 175.900 0.218 0.000 0.973 169 Y CA -0.878 57.315 58.100 0.154 0.000 1.162 169 Y CB 0.672 39.189 38.460 0.095 0.000 1.147 169 Y HN 0.423 nan 8.280 nan 0.000 0.456 170 R N 4.344 124.829 120.500 -0.026 0.000 2.404 170 R HA 0.552 4.892 4.340 -0.001 0.000 0.291 170 R C -1.177 175.022 176.300 -0.168 0.000 1.025 170 R CA -0.384 55.699 56.100 -0.028 0.000 0.991 170 R CB 1.348 31.660 30.300 0.020 0.000 1.053 170 R HN 0.795 nan 8.270 nan 0.000 0.479 171 C N 2.330 121.586 119.300 -0.073 0.000 2.686 171 C HA 0.384 4.843 4.460 -0.001 0.000 0.318 171 C C -1.347 173.578 174.990 -0.108 0.000 1.160 171 C CA -0.681 58.193 59.018 -0.239 0.000 1.396 171 C CB 1.404 28.927 27.740 -0.361 0.000 1.924 171 C HN 0.692 nan 8.230 nan 0.000 0.471 172 D N 3.840 124.145 120.400 -0.160 0.000 2.233 172 D HA 0.469 5.108 4.640 -0.001 0.000 0.240 172 D C -0.722 175.527 176.300 -0.085 0.000 1.074 172 D CA 0.150 54.062 54.000 -0.148 0.000 0.838 172 D CB 0.960 41.677 40.800 -0.138 0.000 1.124 172 D HN 0.352 nan 8.370 nan 0.000 0.475 173 F N 2.158 121.832 119.950 -0.458 0.000 2.421 173 F HA 0.371 4.897 4.527 -0.001 0.000 0.337 173 F C 0.561 176.197 175.800 -0.273 0.000 1.105 173 F CA -0.521 57.265 58.000 -0.357 0.000 1.049 173 F CB 1.224 39.989 39.000 -0.392 0.000 1.139 173 F HN -0.183 nan 8.300 nan 0.000 0.479 174 K N 2.568 122.899 120.400 -0.116 0.000 2.541 174 K HA 0.520 4.840 4.320 -0.001 0.000 0.250 174 K C -0.930 175.579 176.600 -0.152 0.000 0.950 174 K CA -0.587 55.640 56.287 -0.100 0.000 0.805 174 K CB 1.846 34.292 32.500 -0.091 0.000 1.166 174 K HN 0.519 nan 8.250 nan 0.000 0.430 175 T N 1.112 115.562 114.554 -0.174 0.000 2.893 175 T HA 0.522 4.871 4.350 -0.001 0.000 0.291 175 T C -0.539 173.968 174.700 -0.322 0.000 1.028 175 T CA -0.516 61.393 62.100 -0.319 0.000 0.995 175 T CB 1.646 70.185 68.868 -0.549 0.000 1.051 175 T HN 0.342 nan 8.240 nan 0.000 0.470 176 T N 2.736 117.117 114.554 -0.288 0.000 2.792 176 T HA 0.529 4.879 4.350 -0.001 0.000 0.280 176 T C -1.175 173.422 174.700 -0.172 0.000 0.990 176 T CA -0.493 61.490 62.100 -0.195 0.000 0.960 176 T CB 0.357 69.182 68.868 -0.071 0.000 0.939 176 T HN 0.395 nan 8.240 nan 0.000 0.439 177 Y N 1.883 122.280 120.300 0.162 0.000 2.342 177 Y HA 0.531 5.080 4.550 -0.001 0.000 0.334 177 Y C 0.704 176.789 175.900 0.309 0.000 1.067 177 Y CA -0.945 57.375 58.100 0.366 0.000 1.128 177 Y CB 1.312 40.023 38.460 0.419 0.000 1.200 177 Y HN 0.344 nan 8.280 nan 0.000 0.464 178 K N 2.435 123.167 120.400 0.554 0.000 2.604 178 K HA 0.659 4.978 4.320 -0.001 0.000 0.247 178 K C -0.762 176.037 176.600 0.331 0.000 0.956 178 K CA -0.704 55.808 56.287 0.374 0.000 0.896 178 K CB 1.736 34.361 32.500 0.208 0.000 1.131 178 K HN 0.765 nan 8.250 nan 0.000 0.440 179 A N 2.451 125.396 122.820 0.209 0.000 2.483 179 A HA 0.068 4.387 4.320 -0.001 0.000 0.238 179 A C 0.532 178.096 177.584 -0.033 0.000 1.070 179 A CA 0.071 52.051 52.037 -0.095 0.000 0.770 179 A CB 0.248 18.938 19.000 -0.516 0.000 1.008 179 A HN 0.784 nan 8.150 nan 0.000 0.497 180 K N 0.441 120.800 120.400 -0.069 0.000 2.444 180 K HA 0.033 4.352 4.320 -0.001 0.000 0.193 180 K C 0.286 176.848 176.600 -0.063 0.000 1.024 180 K CA 0.802 57.059 56.287 -0.051 0.000 1.077 180 K CB -0.147 32.318 32.500 -0.058 0.000 0.833 180 K HN 0.785 nan 8.250 nan 0.000 0.517 181 K N -1.859 118.484 120.400 -0.094 0.000 2.533 181 K HA 0.302 4.621 4.320 -0.001 0.000 0.284 181 K C -0.811 175.732 176.600 -0.095 0.000 1.025 181 K CA -0.955 55.284 56.287 -0.081 0.000 0.900 181 K CB 1.256 33.706 32.500 -0.083 0.000 1.519 181 K HN -0.308 nan 8.250 nan 0.000 0.432 182 V N 2.061 121.934 119.914 -0.070 0.000 2.521 182 V HA 0.242 4.361 4.120 -0.001 0.000 0.286 182 V C 0.091 176.127 176.094 -0.097 0.000 1.034 182 V CA -0.163 62.099 62.300 -0.062 0.000 1.045 182 V CB 0.525 32.327 31.823 -0.035 0.000 0.974 182 V HN 0.568 nan 8.190 nan 0.000 0.480 183 V N 2.635 122.479 119.914 -0.117 0.000 3.102 183 V HA 0.596 4.715 4.120 -0.001 0.000 0.312 183 V C -0.379 175.673 176.094 -0.070 0.000 1.135 183 V CA -1.115 61.096 62.300 -0.148 0.000 1.022 183 V CB 1.806 33.431 31.823 -0.330 0.000 1.056 183 V HN 0.784 nan 8.190 nan 0.000 0.436 184 Q N 1.156 120.918 119.800 -0.063 0.000 2.337 184 Q HA 0.456 4.795 4.340 -0.001 0.000 0.270 184 Q C -1.087 174.924 176.000 0.019 0.000 1.002 184 Q CA -0.261 55.529 55.803 -0.021 0.000 0.888 184 Q CB 0.873 29.594 28.738 -0.030 0.000 1.222 184 Q HN 0.756 nan 8.270 nan 0.000 0.400 185 L N 6.663 127.912 121.223 0.043 0.000 2.312 185 L HA 0.525 4.864 4.340 -0.001 0.000 0.281 185 L C -1.894 174.996 176.870 0.034 0.000 1.070 185 L CA -2.112 52.765 54.840 0.062 0.000 0.805 185 L CB 1.017 43.103 42.059 0.045 0.000 1.174 185 L HN 0.652 nan 8.230 nan 0.000 0.434 186 P HA 0.219 nan 4.420 nan 0.000 0.279 186 P C -1.131 176.238 177.300 0.115 0.000 1.252 186 P CA -0.625 62.506 63.100 0.052 0.000 0.811 186 P CB 1.117 32.855 31.700 0.064 0.000 1.035 187 D N -0.263 120.222 120.400 0.142 0.000 2.384 187 D HA 0.059 4.698 4.640 -0.001 0.000 0.244 187 D C -0.039 176.458 176.300 0.327 0.000 1.251 187 D CA 0.077 54.197 54.000 0.200 0.000 0.961 187 D CB 0.064 40.963 40.800 0.165 0.000 1.116 187 D HN 0.338 nan 8.370 nan 0.000 0.484 188 Y N 1.804 122.215 120.300 0.185 0.000 2.717 188 Y HA -0.014 4.535 4.550 -0.001 0.000 0.330 188 Y C 0.707 176.750 175.900 0.238 0.000 1.217 188 Y CA 0.869 59.077 58.100 0.180 0.000 1.506 188 Y CB 0.058 38.586 38.460 0.112 0.000 1.268 188 Y HN 0.352 nan 8.280 nan 0.000 0.561 189 H N 0.983 119.943 119.070 -0.183 0.000 2.918 189 H HA 0.593 5.148 4.556 -0.001 0.000 0.303 189 H C -1.606 173.622 175.328 -0.167 0.000 1.380 189 H CA -1.123 54.892 56.048 -0.054 0.000 1.134 189 H CB 0.804 30.581 29.762 0.024 0.000 1.842 189 H HN 0.488 nan 8.280 nan 0.000 0.533 190 S N -0.045 115.640 115.700 -0.025 0.000 2.600 190 S HA 0.620 5.089 4.470 -0.001 0.000 0.300 190 S C -0.638 173.935 174.600 -0.045 0.000 1.087 190 S CA -0.749 57.411 58.200 -0.067 0.000 0.965 190 S CB 2.173 65.407 63.200 0.056 0.000 1.089 190 S HN 0.457 nan 8.310 nan 0.000 0.496 191 V N 2.068 121.926 119.914 -0.094 0.000 2.525 191 V HA 0.366 4.485 4.120 -0.001 0.000 0.299 191 V C -1.153 174.795 176.094 -0.244 0.000 1.034 191 V CA -0.853 61.298 62.300 -0.249 0.000 0.863 191 V CB 1.946 33.562 31.823 -0.345 0.000 0.999 191 V HN 0.776 nan 8.190 nan 0.000 0.423 192 D N 3.251 123.527 120.400 -0.208 0.000 2.264 192 D HA 0.400 5.039 4.640 -0.001 0.000 0.250 192 D C -0.271 175.835 176.300 -0.323 0.000 1.113 192 D CA 0.049 53.967 54.000 -0.136 0.000 0.871 192 D CB 0.640 41.451 40.800 0.018 0.000 1.167 192 D HN 0.515 nan 8.370 nan 0.000 0.447 193 H N 1.292 120.279 119.070 -0.139 0.000 2.529 193 H HA 0.233 4.788 4.556 -0.001 0.000 0.348 193 H C -0.747 174.538 175.328 -0.071 0.000 1.079 193 H CA -0.541 55.419 56.048 -0.147 0.000 1.198 193 H CB 1.629 31.240 29.762 -0.252 0.000 1.521 193 H HN 0.448 nan 8.280 nan 0.000 0.514 194 H N 3.661 122.748 119.070 0.028 0.000 2.638 194 H HA 0.315 4.870 4.556 -0.001 0.000 0.317 194 H C -0.946 174.443 175.328 0.102 0.000 1.006 194 H CA -0.550 55.535 56.048 0.062 0.000 1.222 194 H CB 0.284 30.098 29.762 0.086 0.000 1.419 194 H HN 0.415 nan 8.280 nan 0.000 0.489 195 I N 4.528 124.943 120.570 -0.258 0.000 2.404 195 I HA 0.317 4.486 4.170 -0.001 0.000 0.293 195 I C -0.327 175.691 176.117 -0.166 0.000 0.992 195 I CA -0.504 60.730 61.300 -0.109 0.000 1.149 195 I CB 1.632 39.592 38.000 -0.067 0.000 1.315 195 I HN 0.751 nan 8.210 nan 0.000 0.446 196 E N 6.333 126.532 120.200 -0.002 0.000 2.311 196 E HA 0.405 4.754 4.350 -0.001 0.000 0.281 196 E C -1.462 175.200 176.600 0.104 0.000 0.905 196 E CA -0.592 55.826 56.400 0.029 0.000 0.778 196 E CB 2.210 31.937 29.700 0.044 0.000 1.240 196 E HN 0.486 nan 8.360 nan 0.000 0.410 197 I N 6.551 127.191 120.570 0.116 0.000 2.363 197 I HA 0.031 4.201 4.170 -0.001 0.000 0.292 197 I C 1.135 177.275 176.117 0.038 0.000 1.075 197 I CA -0.318 61.043 61.300 0.102 0.000 1.333 197 I CB 0.497 38.586 38.000 0.148 0.000 1.415 197 I HN 0.686 nan 8.210 nan 0.000 0.502 198 I N 3.910 124.449 120.570 -0.052 0.000 2.406 198 I HA -0.055 4.115 4.170 -0.001 0.000 0.249 198 I C 1.090 177.136 176.117 -0.118 0.000 1.122 198 I CA 1.140 62.350 61.300 -0.151 0.000 1.431 198 I CB -0.803 36.964 38.000 -0.389 0.000 1.087 198 I HN 0.654 nan 8.210 nan 0.000 0.424 199 S N 0.231 115.867 115.700 -0.107 0.000 2.565 199 S HA 0.648 5.118 4.470 -0.001 0.000 0.269 199 S C -0.881 173.616 174.600 -0.172 0.000 1.153 199 S CA -0.772 57.319 58.200 -0.182 0.000 0.835 199 S CB 2.247 65.340 63.200 -0.180 0.000 1.122 199 S HN 0.472 nan 8.310 nan 0.000 0.462 200 H N -1.451 117.435 119.070 -0.306 0.000 3.064 200 H HA 0.716 5.271 4.556 -0.001 0.000 0.352 200 H C -1.388 173.703 175.328 -0.394 0.000 1.260 200 H CA -0.820 54.957 56.048 -0.451 0.000 1.160 200 H CB 0.319 29.564 29.762 -0.863 0.000 1.879 200 H HN 0.637 nan 8.280 nan 0.000 0.544 201 D N 0.496 120.756 120.400 -0.234 0.000 2.433 201 D HA 0.082 4.722 4.640 -0.001 0.000 0.255 201 D C 1.275 177.507 176.300 -0.114 0.000 1.226 201 D CA -0.792 53.098 54.000 -0.182 0.000 1.015 201 D CB 1.004 41.734 40.800 -0.118 0.000 1.091 201 D HN 0.741 nan 8.370 nan 0.000 0.527 202 K N -0.600 119.756 120.400 -0.072 0.000 2.059 202 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 202 K C 0.479 177.109 176.600 0.049 0.000 1.050 202 K CA 2.128 58.409 56.287 -0.011 0.000 0.927 202 K CB -0.190 32.301 32.500 -0.015 0.000 0.714 202 K HN 0.609 nan 8.250 nan 0.000 0.447 203 D N -2.194 118.232 120.400 0.043 0.000 2.402 203 D HA -0.026 4.613 4.640 -0.001 0.000 0.216 203 D C -0.518 175.903 176.300 0.202 0.000 1.128 203 D CA -0.452 53.617 54.000 0.114 0.000 0.833 203 D CB -0.221 40.604 40.800 0.040 0.000 0.971 203 D HN 0.320 nan 8.370 nan 0.000 0.503 204 Y N -0.242 120.007 120.300 -0.085 0.000 4.490 204 Y HA -0.316 4.233 4.550 -0.001 0.000 0.233 204 Y C 1.752 177.586 175.900 -0.111 0.000 1.101 204 Y CA 0.497 58.485 58.100 -0.187 0.000 2.010 204 Y CB -2.634 35.656 38.460 -0.284 0.000 1.622 204 Y HN 0.042 nan 8.280 nan 0.000 0.675 205 S N -0.563 115.161 115.700 0.041 0.000 2.419 205 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 205 S C 0.561 175.170 174.600 0.016 0.000 1.016 205 S CA 1.463 59.688 58.200 0.043 0.000 0.974 205 S CB -0.153 63.059 63.200 0.020 0.000 0.786 205 S HN 0.588 nan 8.310 nan 0.000 0.492 206 N N -0.233 118.438 118.700 -0.049 0.000 2.352 206 N HA 0.556 5.296 4.740 -0.001 0.000 0.291 206 N C -1.678 173.746 175.510 -0.144 0.000 1.040 206 N CA -0.294 52.712 53.050 -0.073 0.000 0.864 206 N CB 2.425 40.873 38.487 -0.065 0.000 1.440 206 N HN -0.149 nan 8.380 nan 0.000 0.483 207 V N 1.777 121.600 119.914 -0.151 0.000 2.760 207 V HA 0.433 4.552 4.120 -0.001 0.000 0.309 207 V C -0.758 175.274 176.094 -0.102 0.000 1.077 207 V CA -0.941 61.242 62.300 -0.194 0.000 0.910 207 V CB 2.074 33.660 31.823 -0.396 0.000 1.008 207 V HN 0.704 nan 8.190 nan 0.000 0.424 208 N N 3.710 122.368 118.700 -0.070 0.000 2.424 208 N HA 0.549 5.289 4.740 -0.001 0.000 0.271 208 N C -1.632 173.904 175.510 0.043 0.000 0.985 208 N CA -0.469 52.576 53.050 -0.007 0.000 0.921 208 N CB 1.765 40.244 38.487 -0.013 0.000 1.149 208 N HN 0.538 nan 8.380 nan 0.000 0.492 209 L N 4.108 125.403 121.223 0.119 0.000 2.341 209 L HA 0.464 4.804 4.340 -0.001 0.000 0.278 209 L C -1.161 175.891 176.870 0.303 0.000 1.005 209 L CA -0.540 54.406 54.840 0.178 0.000 0.818 209 L CB 1.460 43.620 42.059 0.169 0.000 1.259 209 L HN 0.609 nan 8.230 nan 0.000 0.418 210 H N 3.384 122.495 119.070 0.067 0.000 2.572 210 H HA 0.486 5.042 4.556 -0.001 0.000 0.359 210 H C -1.276 174.111 175.328 0.098 0.000 1.134 210 H CA -0.824 55.266 56.048 0.069 0.000 1.187 210 H CB 2.474 32.290 29.762 0.089 0.000 1.597 210 H HN 0.591 nan 8.280 nan 0.000 0.524 211 E N 2.011 122.308 120.200 0.161 0.000 2.292 211 E HA 0.158 4.508 4.350 -0.001 0.000 0.272 211 E C -1.722 175.014 176.600 0.227 0.000 0.881 211 E CA -0.641 55.868 56.400 0.181 0.000 0.754 211 E CB 2.495 32.273 29.700 0.131 0.000 1.201 211 E HN 0.698 nan 8.360 nan 0.000 0.425 212 H N 2.109 121.275 119.070 0.159 0.000 2.589 212 H HA 0.727 5.282 4.556 -0.001 0.000 0.351 212 H C -1.847 173.524 175.328 0.072 0.000 1.074 212 H CA -0.648 55.464 56.048 0.105 0.000 1.203 212 H CB 1.643 31.466 29.762 0.102 0.000 1.558 212 H HN 0.525 nan 8.280 nan 0.000 0.522 213 A N 4.712 127.511 122.820 -0.036 0.000 2.422 213 A HA 0.448 4.768 4.320 -0.001 0.000 0.302 213 A C -1.257 176.141 177.584 -0.310 0.000 1.041 213 A CA -0.795 51.079 52.037 -0.272 0.000 0.708 213 A CB 1.687 20.551 19.000 -0.227 0.000 1.257 213 A HN 0.850 nan 8.150 nan 0.000 0.414 214 E N 1.312 121.254 120.200 -0.430 0.000 2.308 214 E HA 0.712 5.061 4.350 -0.001 0.000 0.275 214 E C -0.490 175.690 176.600 -0.700 0.000 0.890 214 E CA -0.916 55.211 56.400 -0.456 0.000 0.754 214 E CB 2.033 31.521 29.700 -0.352 0.000 1.207 214 E HN 0.929 nan 8.360 nan 0.000 0.426 215 A N 3.411 125.770 122.820 -0.769 0.000 2.327 215 A HA 0.497 4.816 4.320 -0.001 0.000 0.283 215 A C -0.712 176.395 177.584 -0.796 0.000 1.127 215 A CA -0.372 51.191 52.037 -0.790 0.000 0.810 215 A CB 0.357 18.622 19.000 -1.225 0.000 1.066 215 A HN 0.690 nan 8.150 nan 0.000 0.492 216 H N 0.171 119.169 119.070 -0.120 0.000 2.928 216 H HA 0.725 5.280 4.556 -0.001 0.000 0.371 216 H C -0.312 175.037 175.328 0.035 0.000 1.186 216 H CA 0.052 56.075 56.048 -0.042 0.000 1.134 216 H CB 2.091 31.833 29.762 -0.033 0.000 1.824 216 H HN 0.942 nan 8.280 nan 0.000 0.554 217 S N 0.000 115.808 115.700 0.179 0.000 2.498 217 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.301 58.200 0.168 0.000 1.107 217 S CB 0.000 63.303 63.200 0.171 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517