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 3iup_1_A DATA FIRST_RESID 2 DATA SEQUENCE HSALQLRSRI KSSGELELSL DSIDTPHPGP DEVLIRIEAS PLNPSDLGLL DATA SEQUENCE FGAADXSTAK ASGTAERPIV TARVPEGAXR SXAGRLDASX PVGNEGAGVV DATA SEQUENCE VEAGSSPAAQ ALXGKTVAAI GGAXYSQYRC IPADQCLVLP EGATPADGAS DATA SEQUENCE SFVNPLTALG XVETXRLEGH SALVHTAAAS NLGQXLNQIC LKDGIKLVNI DATA SEQUENCE VRKQEQADLL KAQGAVHVCN AASPTFXQDL TEALVSTGAT IAFDATGGGK DATA SEQUENCE LGGQILTCXE AALNKSAREY SRYGSTTHKQ VYLYGGLDTS PTEFNRNFGX DATA SEQUENCE AWGXGGWLLF PFLQKIGRER ANALKQRVVA ELKTTFASHY SKEISLAEVL DATA SEQUENCE DLDXIAVYNK RATGEKYLIN PNKGLA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.272 175.328 -0.094 0.000 0.993 2 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 2 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 3 S N -0.384 115.280 115.700 -0.060 0.000 2.632 3 S HA 1.039 5.503 4.470 -0.009 0.000 0.289 3 S C -0.150 174.450 174.600 -0.000 0.000 1.115 3 S CA 0.031 58.210 58.200 -0.035 0.000 0.889 3 S CB 1.707 64.898 63.200 -0.014 0.000 1.116 3 S HN 2.599 nan 8.310 nan 0.000 0.486 4 A N 0.450 123.293 122.820 0.039 0.000 2.557 4 A HA 0.752 5.066 4.320 -0.009 0.000 0.292 4 A C -1.650 175.980 177.584 0.078 0.000 1.139 4 A CA -0.972 51.124 52.037 0.098 0.000 0.665 4 A CB 0.524 19.671 19.000 0.244 0.000 1.285 4 A HN 0.844 nan 8.150 nan 0.000 0.433 5 L N 0.543 121.811 121.223 0.074 0.000 2.343 5 L HA 0.698 5.032 4.340 -0.009 0.000 0.275 5 L C 0.102 176.998 176.870 0.044 0.000 1.056 5 L CA -0.372 54.496 54.840 0.046 0.000 0.804 5 L CB 1.581 43.660 42.059 0.033 0.000 1.203 5 L HN 0.854 nan 8.230 nan 0.000 0.440 6 Q N 2.333 122.155 119.800 0.037 0.000 2.315 6 Q HA 0.428 4.762 4.340 -0.009 0.000 0.273 6 Q C -1.532 174.493 176.000 0.040 0.000 1.053 6 Q CA -0.748 55.078 55.803 0.038 0.000 0.817 6 Q CB 2.703 31.459 28.738 0.030 0.000 1.326 6 Q HN 0.628 nan 8.270 nan 0.000 0.423 7 L N 3.053 124.312 121.223 0.061 0.000 2.426 7 L HA 0.439 4.773 4.340 -0.009 0.000 0.271 7 L C -0.904 175.991 176.870 0.043 0.000 1.169 7 L CA -0.120 54.758 54.840 0.063 0.000 0.836 7 L CB 0.399 42.524 42.059 0.111 0.000 1.112 7 L HN 0.635 nan 8.230 nan 0.000 0.465 8 R N 2.827 123.347 120.500 0.033 0.000 2.686 8 R HA 0.383 4.717 4.340 -0.009 0.000 0.283 8 R C -1.287 175.025 176.300 0.020 0.000 0.978 8 R CA -0.649 55.462 56.100 0.018 0.000 0.897 8 R CB 1.838 32.146 30.300 0.014 0.000 1.192 8 R HN 0.627 nan 8.270 nan 0.000 0.457 9 S N 1.964 117.668 115.700 0.007 0.000 2.530 9 S HA 0.494 4.958 4.470 -0.009 0.000 0.322 9 S C -0.664 173.943 174.600 0.012 0.000 1.085 9 S CA -0.685 57.523 58.200 0.012 0.000 1.096 9 S CB 0.602 63.795 63.200 -0.011 0.000 0.988 9 S HN 0.506 nan 8.310 nan 0.000 0.466 10 R N 5.079 125.593 120.500 0.024 0.000 2.409 10 R HA 0.547 4.881 4.340 -0.009 0.000 0.313 10 R C -1.170 175.146 176.300 0.027 0.000 0.953 10 R CA -0.480 55.631 56.100 0.020 0.000 0.849 10 R CB 0.765 31.076 30.300 0.018 0.000 1.171 10 R HN 0.654 nan 8.270 nan 0.000 0.458 11 I N 5.024 125.608 120.570 0.023 0.000 2.321 11 I HA 0.261 4.426 4.170 -0.009 0.000 0.291 11 I C -0.012 176.116 176.117 0.018 0.000 0.998 11 I CA -0.526 60.789 61.300 0.025 0.000 1.227 11 I CB 1.511 39.528 38.000 0.028 0.000 1.368 11 I HN 0.418 nan 8.210 nan 0.000 0.466 12 K N 3.656 124.066 120.400 0.018 0.000 2.095 12 K HA 0.372 4.686 4.320 -0.009 0.000 0.252 12 K C 0.834 177.441 176.600 0.012 0.000 0.977 12 K CA -0.656 55.639 56.287 0.014 0.000 0.900 12 K CB 1.424 33.932 32.500 0.014 0.000 1.060 12 K HN 0.403 nan 8.250 nan 0.000 0.449 13 S N 0.549 116.254 115.700 0.010 0.000 2.442 13 S HA -0.137 4.328 4.470 -0.009 0.000 0.236 13 S C 1.778 176.383 174.600 0.009 0.000 1.007 13 S CA 1.551 59.756 58.200 0.008 0.000 0.965 13 S CB -0.241 62.963 63.200 0.007 0.000 0.773 13 S HN 0.769 nan 8.310 nan 0.000 0.504 14 S N 0.687 116.393 115.700 0.009 0.000 2.537 14 S HA 0.125 4.590 4.470 -0.009 0.000 0.240 14 S C 1.567 176.173 174.600 0.009 0.000 0.981 14 S CA 0.985 59.190 58.200 0.009 0.000 0.948 14 S CB -0.518 62.688 63.200 0.009 0.000 0.759 14 S HN 0.798 nan 8.310 nan 0.000 0.531 15 G N 0.456 109.263 108.800 0.012 0.000 2.157 15 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.239 15 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.239 15 G C -0.243 174.666 174.900 0.015 0.000 0.982 15 G CA 0.178 45.285 45.100 0.013 0.000 0.650 15 G HN 0.769 nan 8.290 nan 0.000 0.527 16 E N 0.122 120.332 120.200 0.017 0.000 2.175 16 E HA 0.595 4.940 4.350 -0.009 0.000 0.278 16 E C -0.234 176.383 176.600 0.029 0.000 0.969 16 E CA -1.051 55.361 56.400 0.021 0.000 0.796 16 E CB 0.955 30.665 29.700 0.018 0.000 1.104 16 E HN 0.313 nan 8.360 nan 0.000 0.395 17 L N 4.150 125.396 121.223 0.038 0.000 2.290 17 L HA 0.328 4.663 4.340 -0.009 0.000 0.284 17 L C -0.662 176.240 176.870 0.054 0.000 1.078 17 L CA 0.180 55.053 54.840 0.055 0.000 0.815 17 L CB 1.183 43.292 42.059 0.082 0.000 1.162 17 L HN 0.631 nan 8.230 nan 0.000 0.435 18 E N 5.451 125.681 120.200 0.051 0.000 2.176 18 E HA 0.455 4.799 4.350 -0.009 0.000 0.267 18 E C -1.682 174.952 176.600 0.058 0.000 0.893 18 E CA -0.652 55.778 56.400 0.050 0.000 0.761 18 E CB 1.128 30.849 29.700 0.035 0.000 1.133 18 E HN 0.713 nan 8.360 nan 0.000 0.409 19 L N 3.540 124.806 121.223 0.072 0.000 2.307 19 L HA 0.551 4.886 4.340 -0.009 0.000 0.284 19 L C -0.292 176.614 176.870 0.061 0.000 1.023 19 L CA -0.514 54.371 54.840 0.076 0.000 0.810 19 L CB 1.678 43.808 42.059 0.118 0.000 1.231 19 L HN 0.629 nan 8.230 nan 0.000 0.423 20 S N 2.748 118.478 115.700 0.050 0.000 2.588 20 S HA 0.636 5.100 4.470 -0.009 0.000 0.269 20 S C -1.142 173.481 174.600 0.038 0.000 1.157 20 S CA -1.020 57.205 58.200 0.041 0.000 0.824 20 S CB 1.446 64.665 63.200 0.032 0.000 1.126 20 S HN 0.423 nan 8.310 nan 0.000 0.464 21 L N 1.918 123.160 121.223 0.033 0.000 2.265 21 L HA 0.532 4.867 4.340 -0.009 0.000 0.289 21 L C -0.846 176.040 176.870 0.025 0.000 1.033 21 L CA -0.622 54.236 54.840 0.030 0.000 0.814 21 L CB 0.825 42.899 42.059 0.026 0.000 1.203 21 L HN 0.645 nan 8.230 nan 0.000 0.423 22 D N 1.196 121.610 120.400 0.024 0.000 2.225 22 D HA 0.202 4.837 4.640 -0.009 0.000 0.249 22 D C -0.086 176.227 176.300 0.021 0.000 1.052 22 D CA -0.001 54.011 54.000 0.020 0.000 0.909 22 D CB 1.864 42.674 40.800 0.017 0.000 1.186 22 D HN 0.295 nan 8.370 nan 0.000 0.431 23 S N 1.829 117.540 115.700 0.018 0.000 2.452 23 S HA 0.443 4.908 4.470 -0.009 0.000 0.284 23 S C -0.753 173.855 174.600 0.014 0.000 1.171 23 S CA -0.743 57.468 58.200 0.018 0.000 1.064 23 S CB -0.061 63.148 63.200 0.014 0.000 0.967 23 S HN 0.233 nan 8.310 nan 0.000 0.484 24 I N 4.226 124.805 120.570 0.016 0.000 2.436 24 I HA 0.353 4.517 4.170 -0.009 0.000 0.289 24 I C -0.302 175.814 176.117 -0.002 0.000 1.010 24 I CA -0.910 60.395 61.300 0.009 0.000 1.098 24 I CB 1.699 39.709 38.000 0.017 0.000 1.266 24 I HN 0.572 nan 8.210 nan 0.000 0.434 25 D N 4.372 124.764 120.400 -0.014 0.000 2.455 25 D HA 0.096 4.730 4.640 -0.009 0.000 0.241 25 D C 0.226 176.493 176.300 -0.054 0.000 1.138 25 D CA 0.463 54.443 54.000 -0.034 0.000 0.877 25 D CB 0.797 41.579 40.800 -0.030 0.000 1.187 25 D HN 0.375 nan 8.370 nan 0.000 0.451 26 T N 3.813 118.305 114.554 -0.104 0.000 2.749 26 T HA 0.363 4.708 4.350 -0.009 0.000 0.295 26 T C -2.009 172.566 174.700 -0.208 0.000 0.936 26 T CA -1.176 60.833 62.100 -0.151 0.000 1.060 26 T CB 0.963 69.673 68.868 -0.263 0.000 0.904 26 T HN 0.133 nan 8.240 nan 0.000 0.500 27 P HA 0.199 nan 4.420 nan 0.000 0.274 27 P C -0.239 176.929 177.300 -0.220 0.000 1.237 27 P CA -0.498 62.526 63.100 -0.125 0.000 0.793 27 P CB 0.479 32.154 31.700 -0.042 0.000 0.977 28 H N 1.457 120.510 119.070 -0.028 0.000 2.502 28 H HA 0.243 4.797 4.556 -0.004 0.000 0.327 28 H C -1.850 173.470 175.328 -0.014 0.000 1.099 28 H CA -1.509 54.523 56.048 -0.026 0.000 1.323 28 H CB 0.429 30.175 29.762 -0.026 0.000 1.450 28 H HN 0.341 nan 8.280 nan 0.000 0.502 29 P HA 0.073 nan 4.420 nan 0.000 0.276 29 P C 0.612 177.943 177.300 0.053 0.000 1.230 29 P CA -0.337 62.800 63.100 0.060 0.000 0.776 29 P CB 0.814 32.544 31.700 0.050 0.000 0.888 30 G N 3.661 112.482 108.800 0.035 0.000 2.683 30 G HA2 0.122 4.077 3.960 -0.009 0.000 0.260 30 G HA3 0.122 4.077 3.960 -0.009 0.000 0.260 30 G C -1.495 173.416 174.900 0.019 0.000 1.238 30 G CA -1.001 44.113 45.100 0.023 0.000 0.934 30 G HN 0.282 nan 8.290 nan 0.000 0.534 31 P HA -0.098 nan 4.420 nan 0.000 0.216 31 P C 0.853 178.160 177.300 0.011 0.000 1.154 31 P CA 1.386 64.492 63.100 0.009 0.000 0.865 31 P CB 0.210 31.914 31.700 0.006 0.000 0.789 32 D N -1.243 119.163 120.400 0.011 0.000 2.368 32 D HA 0.093 4.727 4.640 -0.009 0.000 0.218 32 D C 0.417 176.725 176.300 0.013 0.000 1.112 32 D CA 0.335 54.341 54.000 0.011 0.000 0.834 32 D CB 0.299 41.104 40.800 0.007 0.000 0.953 32 D HN 0.356 nan 8.370 nan 0.000 0.505 33 E N 0.130 120.341 120.200 0.017 0.000 2.249 33 E HA 0.522 4.867 4.350 -0.009 0.000 0.263 33 E C -0.384 176.232 176.600 0.026 0.000 0.950 33 E CA -1.059 55.353 56.400 0.020 0.000 0.827 33 E CB 2.912 32.624 29.700 0.021 0.000 1.220 33 E HN -0.125 nan 8.360 nan 0.000 0.411 34 V N -0.888 119.044 119.914 0.029 0.000 3.040 34 V HA 0.617 4.732 4.120 -0.009 0.000 0.312 34 V C -1.281 174.839 176.094 0.043 0.000 1.115 34 V CA -1.125 61.197 62.300 0.037 0.000 0.998 34 V CB 1.679 33.524 31.823 0.037 0.000 1.042 34 V HN 0.484 nan 8.190 nan 0.000 0.433 35 L N 3.285 124.541 121.223 0.055 0.000 2.287 35 L HA 0.699 5.033 4.340 -0.009 0.000 0.287 35 L C -0.599 176.335 176.870 0.107 0.000 1.022 35 L CA -0.172 54.713 54.840 0.075 0.000 0.814 35 L CB 0.902 42.994 42.059 0.055 0.000 1.217 35 L HN 0.691 nan 8.230 nan 0.000 0.420 36 I N 4.794 125.431 120.570 0.112 0.000 2.377 36 I HA 0.440 4.604 4.170 -0.009 0.000 0.293 36 I C 0.141 176.307 176.117 0.081 0.000 0.987 36 I CA -0.659 60.693 61.300 0.086 0.000 1.185 36 I CB 1.426 39.451 38.000 0.042 0.000 1.341 36 I HN 0.546 nan 8.210 nan 0.000 0.455 37 R N 6.708 127.225 120.500 0.027 0.000 2.220 37 R HA 0.329 4.663 4.340 -0.009 0.000 0.340 37 R C -0.683 175.500 176.300 -0.196 0.000 1.076 37 R CA -0.641 55.313 56.100 -0.243 0.000 0.920 37 R CB 0.372 30.588 30.300 -0.140 0.000 1.062 37 R HN 0.465 nan 8.270 nan 0.000 0.469 38 I N 4.833 125.262 120.570 -0.235 0.000 2.452 38 I HA 0.029 4.193 4.170 -0.009 0.000 0.287 38 I C 0.841 176.880 176.117 -0.130 0.000 1.079 38 I CA 0.486 61.710 61.300 -0.127 0.000 1.387 38 I CB 1.262 39.208 38.000 -0.091 0.000 1.404 38 I HN 0.787 nan 8.210 nan 0.000 0.522 39 E N 4.223 124.370 120.200 -0.088 0.000 2.539 39 E HA 0.412 4.756 4.350 -0.009 0.000 0.215 39 E C -0.025 176.523 176.600 -0.087 0.000 0.965 39 E CA -0.040 56.307 56.400 -0.087 0.000 1.019 39 E CB 1.083 30.743 29.700 -0.068 0.000 1.059 39 E HN 0.682 nan 8.360 nan 0.000 0.496 40 A N 1.135 123.911 122.820 -0.074 0.000 2.480 40 A HA 0.527 4.841 4.320 -0.009 0.000 0.289 40 A C -1.079 176.470 177.584 -0.057 0.000 1.044 40 A CA -0.501 51.476 52.037 -0.099 0.000 0.761 40 A CB 1.812 20.754 19.000 -0.097 0.000 1.289 40 A HN -0.050 nan 8.150 nan 0.000 0.401 41 S N 3.790 119.445 115.700 -0.074 0.000 2.614 41 S HA 0.810 5.274 4.470 -0.009 0.000 0.275 41 S C -3.262 171.338 174.600 -0.000 0.000 1.161 41 S CA -1.079 57.143 58.200 0.037 0.000 0.969 41 S CB 2.028 65.333 63.200 0.176 0.000 1.059 41 S HN 0.539 nan 8.310 nan 0.000 0.482 42 P HA 0.351 nan 4.420 nan 0.000 0.281 42 P C -0.946 176.435 177.300 0.134 0.000 1.249 42 P CA -0.644 62.493 63.100 0.062 0.000 0.810 42 P CB 0.746 32.569 31.700 0.205 0.000 1.008 43 L N 3.030 124.281 121.223 0.046 0.000 2.328 43 L HA 0.256 4.590 4.340 -0.009 0.000 0.280 43 L C 0.668 177.610 176.870 0.121 0.000 1.111 43 L CA -0.297 54.567 54.840 0.040 0.000 0.909 43 L CB -0.510 41.411 42.059 -0.231 0.000 1.277 43 L HN 0.260 nan 8.230 nan 0.000 0.433 44 N N 3.421 122.214 118.700 0.156 0.000 2.476 44 N HA 0.311 5.045 4.740 -0.009 0.000 0.275 44 N C -1.704 173.883 175.510 0.130 0.000 1.190 44 N CA -1.871 51.268 53.050 0.150 0.000 0.977 44 N CB 1.129 39.706 38.487 0.151 0.000 1.200 44 N HN 0.049 nan 8.380 nan 0.000 0.515 45 P HA -0.139 nan 4.420 nan 0.000 0.216 45 P C 1.140 178.493 177.300 0.089 0.000 1.150 45 P CA 1.647 64.812 63.100 0.108 0.000 0.837 45 P CB 0.177 31.930 31.700 0.088 0.000 0.786 46 S N -0.836 114.913 115.700 0.082 0.000 2.383 46 S HA -0.200 4.265 4.470 -0.009 0.000 0.229 46 S C 1.648 176.261 174.600 0.022 0.000 1.030 46 S CA 1.549 59.781 58.200 0.054 0.000 1.002 46 S CB -1.317 61.919 63.200 0.059 0.000 0.829 46 S HN 0.162 nan 8.310 nan 0.000 0.467 47 D N 1.949 122.367 120.400 0.031 0.000 2.144 47 D HA 0.043 4.677 4.640 -0.009 0.000 0.200 47 D C 2.027 178.318 176.300 -0.015 0.000 0.978 47 D CA 0.870 54.867 54.000 -0.005 0.000 0.833 47 D CB -0.316 40.525 40.800 0.069 0.000 0.961 47 D HN 0.381 nan 8.370 nan 0.000 0.470 48 L N 0.875 122.119 121.223 0.035 0.000 2.131 48 L HA -0.056 4.279 4.340 -0.009 0.000 0.210 48 L C 2.640 179.527 176.870 0.029 0.000 1.092 48 L CA 1.156 56.008 54.840 0.020 0.000 0.759 48 L CB -0.718 41.469 42.059 0.214 0.000 0.903 48 L HN 0.061 nan 8.230 nan 0.000 0.435 49 G N 0.374 109.208 108.800 0.056 0.000 2.440 49 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.218 49 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.218 49 G C 1.567 176.479 174.900 0.020 0.000 1.154 49 G CA 0.762 45.898 45.100 0.061 0.000 0.767 49 G HN 0.221 nan 8.290 nan 0.000 0.552 50 L N -0.099 121.106 121.223 -0.030 0.000 2.095 50 L HA 0.227 4.561 4.340 -0.009 0.000 0.204 50 L C 2.490 179.309 176.870 -0.086 0.000 1.080 50 L CA 1.161 55.968 54.840 -0.054 0.000 0.759 50 L CB -0.540 41.469 42.059 -0.084 0.000 0.914 50 L HN 0.176 nan 8.230 nan 0.000 0.439 51 L N -1.075 120.038 121.223 -0.183 0.000 2.012 51 L HA -0.187 4.147 4.340 -0.009 0.000 0.210 51 L C 1.794 178.487 176.870 -0.295 0.000 1.073 51 L CA 2.103 56.739 54.840 -0.339 0.000 0.748 51 L CB -0.604 41.074 42.059 -0.635 0.000 0.891 51 L HN 0.256 nan 8.230 nan 0.000 0.431 52 F N -0.739 119.249 119.950 0.064 0.000 2.731 52 F HA 0.482 5.004 4.527 -0.009 0.000 0.298 52 F C 1.776 177.593 175.800 0.028 0.000 1.106 52 F CA 0.082 58.108 58.000 0.043 0.000 1.329 52 F CB -1.024 37.998 39.000 0.038 0.000 1.100 52 F HN 0.208 nan 8.300 nan 0.000 0.592 53 G N 1.245 110.142 108.800 0.161 0.000 2.574 53 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.282 53 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.282 53 G C 1.003 175.969 174.900 0.110 0.000 1.257 53 G CA 0.190 45.351 45.100 0.102 0.000 0.956 53 G HN 0.684 nan 8.290 nan 0.000 0.560 54 A N 0.268 123.133 122.820 0.074 0.000 2.327 54 A HA 0.710 5.024 4.320 -0.009 0.000 0.228 54 A C 1.437 179.051 177.584 0.050 0.000 1.275 54 A CA 1.592 53.663 52.037 0.057 0.000 0.875 54 A CB -0.918 18.105 19.000 0.039 0.000 0.925 54 A HN 2.372 nan 8.150 nan 0.000 0.493 55 A N 0.219 123.081 122.820 0.069 0.000 2.483 55 A HA 0.393 4.707 4.320 -0.009 0.000 0.238 55 A C 0.360 177.945 177.584 0.003 0.000 1.070 55 A CA -0.037 52.026 52.037 0.042 0.000 0.770 55 A CB 0.125 19.163 19.000 0.063 0.000 1.008 55 A HN 0.469 nan 8.150 nan 0.000 0.497 59 T N 0.608 115.124 114.554 -0.064 0.000 3.145 59 T HA 0.714 5.059 4.350 -0.009 0.000 0.255 59 T C 0.648 175.321 174.700 -0.045 0.000 1.039 59 T CA 0.414 62.486 62.100 -0.045 0.000 0.928 59 T CB 0.349 69.198 68.868 -0.031 0.000 1.029 59 T HN 0.887 nan 8.240 nan 0.000 0.554 60 A N 1.578 124.359 122.820 -0.066 0.000 2.386 60 A HA 0.634 4.949 4.320 -0.009 0.000 0.248 60 A C 0.160 177.720 177.584 -0.039 0.000 1.082 60 A CA -0.620 51.384 52.037 -0.056 0.000 0.789 60 A CB 0.404 19.346 19.000 -0.097 0.000 1.025 60 A HN 0.693 nan 8.150 nan 0.000 0.490 61 K N 0.772 121.160 120.400 -0.019 0.000 2.498 61 K HA 0.675 4.989 4.320 -0.009 0.000 0.254 61 K C -0.905 175.695 176.600 0.001 0.000 0.933 61 K CA -0.363 55.918 56.287 -0.011 0.000 0.806 61 K CB 1.992 34.488 32.500 -0.006 0.000 1.301 61 K HN 0.948 nan 8.250 nan 0.000 0.432 62 A N 1.843 124.664 122.820 0.002 0.000 2.312 62 A HA 0.745 5.059 4.320 -0.009 0.000 0.326 62 A C -0.515 177.076 177.584 0.012 0.000 1.172 62 A CA -0.058 51.985 52.037 0.010 0.000 0.821 62 A CB 0.829 19.834 19.000 0.009 0.000 1.166 62 A HN 0.991 nan 8.150 nan 0.000 0.493 63 S N 0.576 116.287 115.700 0.017 0.000 2.800 63 S HA 0.902 5.367 4.470 -0.009 0.000 0.293 63 S C 0.349 174.960 174.600 0.018 0.000 1.209 63 S CA 0.318 58.527 58.200 0.015 0.000 0.884 63 S CB 0.333 63.541 63.200 0.014 0.000 1.244 63 S HN 2.742 nan 8.310 nan 0.000 0.540 64 G N 0.347 109.157 108.800 0.017 0.000 2.584 64 G HA2 0.214 4.169 3.960 -0.009 0.000 0.229 64 G HA3 0.214 4.169 3.960 -0.009 0.000 0.229 64 G C 0.027 174.937 174.900 0.016 0.000 1.320 64 G CA 0.547 45.657 45.100 0.018 0.000 0.891 64 G HN 2.223 nan 8.290 nan 0.000 0.573 65 T N -3.161 111.403 114.554 0.017 0.000 2.919 65 T HA 0.840 5.184 4.350 -0.009 0.000 0.282 65 T C 1.683 176.393 174.700 0.017 0.000 1.020 65 T CA 0.728 62.837 62.100 0.015 0.000 0.994 65 T CB 1.490 70.366 68.868 0.013 0.000 1.180 65 T HN 2.215 nan 8.240 nan 0.000 0.566 66 A N 0.166 122.996 122.820 0.015 0.000 1.898 66 A HA 0.043 4.358 4.320 -0.009 0.000 0.216 66 A C 2.291 179.885 177.584 0.017 0.000 1.181 66 A CA 1.531 53.578 52.037 0.017 0.000 0.620 66 A CB -1.153 17.855 19.000 0.014 0.000 0.819 66 A HN 0.803 nan 8.150 nan 0.000 0.442 67 E N -0.792 119.417 120.200 0.015 0.000 2.299 67 E HA 0.054 4.399 4.350 -0.009 0.000 0.193 67 E C 0.304 176.914 176.600 0.016 0.000 0.998 67 E CA 0.445 56.854 56.400 0.014 0.000 0.851 67 E CB -0.009 29.698 29.700 0.012 0.000 0.795 67 E HN 0.467 nan 8.360 nan 0.000 0.492 68 R N 0.560 121.071 120.500 0.018 0.000 2.681 68 R HA 0.277 4.612 4.340 -0.009 0.000 0.277 68 R C -2.852 173.462 176.300 0.023 0.000 1.563 68 R CA -2.125 53.988 56.100 0.020 0.000 1.673 68 R CB 0.751 31.062 30.300 0.018 0.000 1.258 68 R HN 0.309 nan 8.270 nan 0.000 0.650 69 P HA 0.317 nan 4.420 nan 0.000 0.277 69 P C -0.112 177.210 177.300 0.036 0.000 1.240 69 P CA -0.264 62.855 63.100 0.032 0.000 0.798 69 P CB 1.350 33.072 31.700 0.038 0.000 0.979 70 I N 1.143 121.735 120.570 0.036 0.000 2.509 70 I HA 0.356 4.521 4.170 -0.009 0.000 0.293 70 I C -0.342 175.802 176.117 0.044 0.000 1.020 70 I CA -1.104 60.220 61.300 0.040 0.000 1.088 70 I CB 2.337 40.355 38.000 0.031 0.000 1.267 70 I HN -0.011 nan 8.210 nan 0.000 0.430 71 V N 3.838 123.787 119.914 0.058 0.000 2.495 71 V HA 0.581 4.695 4.120 -0.009 0.000 0.298 71 V C -0.002 176.126 176.094 0.056 0.000 1.031 71 V CA -0.494 61.842 62.300 0.059 0.000 0.871 71 V CB 1.944 33.820 31.823 0.088 0.000 0.988 71 V HN 0.872 nan 8.190 nan 0.000 0.432 72 T N 1.532 116.109 114.554 0.037 0.000 2.887 72 T HA 0.956 5.300 4.350 -0.009 0.000 0.288 72 T C -0.433 174.279 174.700 0.020 0.000 1.021 72 T CA -0.393 61.727 62.100 0.032 0.000 1.000 72 T CB 2.221 71.103 68.868 0.024 0.000 1.034 72 T HN 1.284 nan 8.240 nan 0.000 0.467 73 A N 1.911 124.745 122.820 0.022 0.000 2.599 73 A HA 0.845 5.160 4.320 -0.009 0.000 0.290 73 A C -1.203 176.388 177.584 0.011 0.000 1.101 73 A CA -1.207 50.834 52.037 0.006 0.000 0.674 73 A CB 1.377 20.375 19.000 -0.004 0.000 1.277 73 A HN 0.718 nan 8.150 nan 0.000 0.419 74 R N 0.217 120.718 120.500 0.002 0.000 2.460 74 R HA 0.586 4.921 4.340 -0.009 0.000 0.303 74 R C -0.973 175.331 176.300 0.008 0.000 0.968 74 R CA -0.623 55.481 56.100 0.005 0.000 0.889 74 R CB 1.354 31.653 30.300 -0.001 0.000 1.123 74 R HN 0.444 nan 8.270 nan 0.000 0.455 75 V N 4.877 124.799 119.914 0.014 0.000 2.439 75 V HA 0.279 4.394 4.120 -0.009 0.000 0.282 75 V C -1.745 174.356 176.094 0.010 0.000 1.039 75 V CA -1.660 60.650 62.300 0.016 0.000 0.913 75 V CB 1.363 33.200 31.823 0.023 0.000 0.983 75 V HN 0.639 nan 8.190 nan 0.000 0.460 76 P HA 0.331 nan 4.420 nan 0.000 0.275 76 P C 0.752 178.056 177.300 0.008 0.000 1.228 76 P CA -0.016 63.087 63.100 0.006 0.000 0.786 76 P CB 0.856 32.558 31.700 0.004 0.000 0.927 77 E N 2.228 122.431 120.200 0.006 0.000 2.130 77 E HA -0.176 4.168 4.350 -0.009 0.000 0.196 77 E C 2.149 178.754 176.600 0.008 0.000 0.998 77 E CA 2.048 58.452 56.400 0.007 0.000 0.806 77 E CB -1.670 28.033 29.700 0.005 0.000 0.738 77 E HN 0.701 nan 8.360 nan 0.000 0.459 78 G N 0.045 108.849 108.800 0.008 0.000 2.448 78 G HA2 0.223 4.177 3.960 -0.009 0.000 0.219 78 G HA3 0.223 4.177 3.960 -0.009 0.000 0.219 78 G C 1.079 175.986 174.900 0.012 0.000 1.127 78 G CA 1.167 46.272 45.100 0.009 0.000 0.766 78 G HN 0.911 nan 8.290 nan 0.000 0.552 85 G N 1.022 109.823 108.800 0.002 0.000 2.498 85 G HA2 -0.047 3.908 3.960 -0.009 0.000 0.219 85 G HA3 -0.047 3.908 3.960 -0.009 0.000 0.219 85 G C 1.271 176.168 174.900 -0.005 0.000 1.119 85 G CA 1.363 46.461 45.100 -0.002 0.000 0.766 85 G HN 0.794 nan 8.290 nan 0.000 0.552 86 R N -0.703 119.795 120.500 -0.003 0.000 2.508 86 R HA 0.390 4.725 4.340 -0.009 0.000 0.300 86 R C 0.143 176.443 176.300 -0.000 0.000 0.970 86 R CA -0.497 55.601 56.100 -0.004 0.000 1.102 86 R CB -0.262 30.034 30.300 -0.006 0.000 1.246 86 R HN 0.147 nan 8.270 nan 0.000 0.539 87 L N 3.255 124.480 121.223 0.003 0.000 2.499 87 L HA 0.003 4.337 4.340 -0.009 0.000 0.273 87 L C -0.095 176.777 176.870 0.003 0.000 1.195 87 L CA 0.586 55.429 54.840 0.005 0.000 0.882 87 L CB 0.270 42.333 42.059 0.006 0.000 1.133 87 L HN 0.379 nan 8.230 nan 0.000 0.483 88 D N 0.368 120.771 120.400 0.005 0.000 3.076 88 D HA -0.170 4.464 4.640 -0.009 0.000 0.218 88 D C 0.160 176.461 176.300 0.001 0.000 1.156 88 D CA 1.213 55.215 54.000 0.004 0.000 0.921 88 D CB -0.802 40.001 40.800 0.004 0.000 1.113 88 D HN 0.648 nan 8.370 nan 0.000 0.418 89 A N 0.143 122.963 122.820 -0.000 0.000 2.301 89 A HA 0.600 4.914 4.320 -0.009 0.000 0.312 89 A C 0.551 178.133 177.584 -0.004 0.000 1.182 89 A CA 0.111 52.145 52.037 -0.005 0.000 0.826 89 A CB 1.732 20.726 19.000 -0.010 0.000 1.134 89 A HN 0.088 nan 8.150 nan 0.000 0.501 93 V N -0.466 119.344 119.914 -0.174 0.000 3.007 93 V HA 0.929 5.043 4.120 -0.009 0.000 0.311 93 V C -0.023 175.624 176.094 -0.744 0.000 1.120 93 V CA 0.153 62.258 62.300 -0.324 0.000 0.980 93 V CB 1.819 33.538 31.823 -0.172 0.000 1.033 93 V HN 1.275 nan 8.190 nan 0.000 0.429 94 G N 2.426 110.679 108.800 -0.913 0.000 3.373 94 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.685 94 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.685 94 G C -0.053 174.553 174.900 -0.491 0.000 1.166 94 G CA -0.194 44.178 45.100 -1.213 0.000 1.063 94 G HN 0.590 nan 8.290 nan 0.000 0.481 95 N N 0.573 119.099 118.700 -0.289 0.000 2.106 95 N HA -0.032 4.702 4.740 -0.009 0.000 0.188 95 N C 1.108 176.549 175.510 -0.115 0.000 1.029 95 N CA 1.941 54.892 53.050 -0.164 0.000 0.848 95 N CB 0.172 38.615 38.487 -0.074 0.000 1.007 95 N HN 0.979 nan 8.380 nan 0.000 0.423 96 E N -1.365 118.807 120.200 -0.046 0.000 2.393 96 E HA 0.689 5.033 4.350 -0.009 0.000 0.273 96 E C -0.530 176.109 176.600 0.066 0.000 0.918 96 E CA -1.145 55.265 56.400 0.017 0.000 0.773 96 E CB 2.642 32.425 29.700 0.138 0.000 1.275 96 E HN 0.048 nan 8.360 nan 0.000 0.451 97 G N -0.160 108.693 108.800 0.087 0.000 2.428 97 G HA2 0.638 4.593 3.960 -0.009 0.000 0.304 97 G HA3 0.638 4.593 3.960 -0.009 0.000 0.304 97 G C -1.813 173.143 174.900 0.093 0.000 1.303 97 G CA -0.369 44.783 45.100 0.087 0.000 0.825 97 G HN 0.852 nan 8.290 nan 0.000 0.484 98 A N -1.649 121.204 122.820 0.056 0.000 2.572 98 A HA 1.082 5.396 4.320 -0.009 0.000 0.295 98 A C 0.091 177.683 177.584 0.014 0.000 1.072 98 A CA 0.461 52.529 52.037 0.051 0.000 0.691 98 A CB 1.672 20.705 19.000 0.056 0.000 1.291 98 A HN 2.508 nan 8.150 nan 0.000 0.404 99 G N -1.029 107.779 108.800 0.014 0.000 2.500 99 G HA2 0.574 4.528 3.960 -0.009 0.000 0.299 99 G HA3 0.574 4.528 3.960 -0.009 0.000 0.299 99 G C -1.775 173.130 174.900 0.008 0.000 1.242 99 G CA 0.097 45.193 45.100 -0.007 0.000 0.859 99 G HN 1.319 nan 8.290 nan 0.000 0.481 100 V N 0.388 120.305 119.914 0.005 0.000 2.513 100 V HA 0.526 4.641 4.120 -0.009 0.000 0.299 100 V C 0.142 176.261 176.094 0.041 0.000 1.035 100 V CA -0.710 61.603 62.300 0.022 0.000 0.889 100 V CB 1.624 33.459 31.823 0.021 0.000 0.988 100 V HN 0.586 nan 8.190 nan 0.000 0.440 101 V N 5.852 125.793 119.914 0.044 0.000 2.439 101 V HA 0.093 4.207 4.120 -0.009 0.000 0.271 101 V C 0.964 177.094 176.094 0.060 0.000 1.040 101 V CA 0.494 62.826 62.300 0.054 0.000 1.002 101 V CB 1.198 33.048 31.823 0.044 0.000 1.000 101 V HN 0.849 nan 8.190 nan 0.000 0.477 102 V N 1.433 121.396 119.914 0.081 0.000 3.621 102 V HA 0.450 4.565 4.120 -0.009 0.000 0.263 102 V C 0.514 176.646 176.094 0.063 0.000 1.272 102 V CA 0.360 62.709 62.300 0.081 0.000 1.080 102 V CB -0.085 31.816 31.823 0.129 0.000 0.816 102 V HN 0.786 nan 8.190 nan 0.000 0.451 103 E N 0.277 120.514 120.200 0.062 0.000 2.356 103 E HA 0.821 5.165 4.350 -0.009 0.000 0.275 103 E C -1.091 175.540 176.600 0.050 0.000 0.904 103 E CA -0.363 56.071 56.400 0.056 0.000 0.757 103 E CB 2.477 32.217 29.700 0.067 0.000 1.232 103 E HN 0.463 nan 8.360 nan 0.000 0.442 104 A N 1.262 124.108 122.820 0.043 0.000 2.422 104 A HA 0.758 5.073 4.320 -0.009 0.000 0.302 104 A C 0.021 177.623 177.584 0.031 0.000 1.041 104 A CA -0.332 51.727 52.037 0.035 0.000 0.708 104 A CB 1.513 20.530 19.000 0.029 0.000 1.257 104 A HN 0.605 nan 8.150 nan 0.000 0.414 105 G N 0.161 108.979 108.800 0.029 0.000 2.684 105 G HA2 0.383 4.337 3.960 -0.009 0.000 0.255 105 G HA3 0.383 4.337 3.960 -0.009 0.000 0.255 105 G C 1.155 176.064 174.900 0.014 0.000 1.219 105 G CA 0.408 45.521 45.100 0.022 0.000 0.901 105 G HN 1.565 nan 8.290 nan 0.000 0.548 106 S N -1.051 114.654 115.700 0.009 0.000 2.453 106 S HA -0.029 4.435 4.470 -0.009 0.000 0.231 106 S C 1.555 176.158 174.600 0.005 0.000 1.005 106 S CA 0.711 58.914 58.200 0.005 0.000 0.949 106 S CB -0.537 62.663 63.200 0.000 0.000 0.774 106 S HN 1.137 nan 8.310 nan 0.000 0.510 107 S N 2.420 118.124 115.700 0.007 0.000 2.568 107 S HA 0.256 4.720 4.470 -0.009 0.000 0.282 107 S C -1.738 172.866 174.600 0.007 0.000 1.338 107 S CA -0.984 57.219 58.200 0.006 0.000 1.045 107 S CB 0.546 63.750 63.200 0.006 0.000 0.873 107 S HN 0.061 nan 8.310 nan 0.000 0.516 108 P HA -0.092 nan 4.420 nan 0.000 0.216 108 P C 1.616 178.920 177.300 0.008 0.000 1.150 108 P CA 1.908 65.012 63.100 0.006 0.000 0.843 108 P CB -0.256 31.447 31.700 0.004 0.000 0.787 109 A N 0.008 122.833 122.820 0.008 0.000 1.883 109 A HA -0.161 4.153 4.320 -0.009 0.000 0.217 109 A C 2.340 179.932 177.584 0.013 0.000 1.186 109 A CA 2.373 54.416 52.037 0.010 0.000 0.624 109 A CB -1.575 17.430 19.000 0.009 0.000 0.822 109 A HN 0.224 nan 8.150 nan 0.000 0.444 110 A N -1.512 121.316 122.820 0.014 0.000 1.897 110 A HA -0.113 4.201 4.320 -0.009 0.000 0.215 110 A C 2.098 179.693 177.584 0.018 0.000 1.181 110 A CA 1.427 53.475 52.037 0.018 0.000 0.620 110 A CB -0.468 18.543 19.000 0.018 0.000 0.821 110 A HN 0.473 nan 8.150 nan 0.000 0.443 111 Q N -0.296 119.513 119.800 0.015 0.000 2.135 111 Q HA -0.174 4.161 4.340 -0.009 0.000 0.204 111 Q C 2.281 178.290 176.000 0.015 0.000 0.981 111 Q CA 1.580 57.391 55.803 0.014 0.000 0.856 111 Q CB -0.668 28.077 28.738 0.011 0.000 0.902 111 Q HN 0.667 nan 8.270 nan 0.000 0.425 112 A N 0.213 123.041 122.820 0.014 0.000 2.121 112 A HA -0.010 4.304 4.320 -0.009 0.000 0.218 112 A C 1.353 178.947 177.584 0.016 0.000 1.154 112 A CA 0.490 52.535 52.037 0.013 0.000 0.679 112 A CB -0.210 18.797 19.000 0.011 0.000 0.795 112 A HN 0.197 nan 8.150 nan 0.000 0.458 116 K N 1.254 121.669 120.400 0.025 0.000 2.154 116 K HA 0.460 4.775 4.320 -0.009 0.000 0.264 116 K C -0.410 176.205 176.600 0.025 0.000 1.008 116 K CA -0.064 56.237 56.287 0.023 0.000 0.937 116 K CB 1.126 33.639 32.500 0.023 0.000 1.002 116 K HN 0.014 nan 8.250 nan 0.000 0.469 117 T N 1.935 116.503 114.554 0.022 0.000 2.749 117 T HA 0.288 4.632 4.350 -0.009 0.000 0.295 117 T C 0.027 174.744 174.700 0.028 0.000 0.936 117 T CA -0.662 61.452 62.100 0.023 0.000 1.060 117 T CB 0.421 69.299 68.868 0.018 0.000 0.904 117 T HN 0.435 nan 8.240 nan 0.000 0.500 118 V N 0.565 120.502 119.914 0.038 0.000 3.040 118 V HA 1.036 5.151 4.120 -0.009 0.000 0.312 118 V C -0.506 175.636 176.094 0.080 0.000 1.115 118 V CA -1.466 60.868 62.300 0.056 0.000 0.998 118 V CB 1.702 33.561 31.823 0.060 0.000 1.042 118 V HN 0.948 nan 8.190 nan 0.000 0.433 119 A N 1.711 124.608 122.820 0.128 0.000 2.356 119 A HA 1.074 5.388 4.320 -0.009 0.000 0.323 119 A C -0.074 177.715 177.584 0.341 0.000 1.119 119 A CA -0.249 51.928 52.037 0.232 0.000 0.790 119 A CB 1.581 20.732 19.000 0.251 0.000 1.273 119 A HN 2.527 nan 8.150 nan 0.000 0.452 120 A N 0.716 123.686 122.820 0.250 0.000 2.572 120 A HA 0.671 4.985 4.320 -0.009 0.000 0.295 120 A C -0.866 176.505 177.584 -0.355 0.000 1.072 120 A CA -0.301 51.713 52.037 -0.039 0.000 0.691 120 A CB 0.984 19.964 19.000 -0.032 0.000 1.291 120 A HN 1.377 nan 8.150 nan 0.000 0.404 121 I N 2.538 122.634 120.570 -0.790 0.000 2.682 121 I HA 0.372 4.536 4.170 -0.009 0.000 0.302 121 I C 1.042 177.016 176.117 -0.238 0.000 1.180 121 I CA -0.027 60.950 61.300 -0.538 0.000 1.146 121 I CB 0.121 37.734 38.000 -0.644 0.000 1.756 121 I HN 0.746 nan 8.210 nan 0.000 0.559 122 G N 2.638 111.333 108.800 -0.176 0.000 2.777 122 G HA2 0.365 4.319 3.960 -0.009 0.000 0.211 122 G HA3 0.365 4.319 3.960 -0.009 0.000 0.211 122 G C 0.864 175.694 174.900 -0.117 0.000 1.149 122 G CA 0.418 45.448 45.100 -0.116 0.000 0.785 122 G HN 0.780 nan 8.290 nan 0.000 0.536 123 G N -0.907 107.806 108.800 -0.145 0.000 2.819 123 G HA2 0.357 4.311 3.960 -0.009 0.000 0.682 123 G HA3 0.357 4.311 3.960 -0.009 0.000 0.682 123 G C 0.474 175.282 174.900 -0.152 0.000 1.481 123 G CA 0.298 45.298 45.100 -0.167 0.000 0.904 123 G HN 2.085 nan 8.290 nan 0.000 0.563 127 S N 0.280 116.030 115.700 0.083 0.000 2.535 127 S HA 0.305 4.770 4.470 -0.009 0.000 0.272 127 S C 0.553 175.130 174.600 -0.039 0.000 1.149 127 S CA -0.945 57.271 58.200 0.025 0.000 0.888 127 S CB 2.515 65.727 63.200 0.021 0.000 1.110 127 S HN 0.426 nan 8.310 nan 0.000 0.463 128 Q N 0.176 119.943 119.800 -0.055 0.000 2.084 128 Q HA -0.035 4.299 4.340 -0.009 0.000 0.202 128 Q C -0.660 175.024 176.000 -0.527 0.000 0.978 128 Q CA 1.468 57.130 55.803 -0.235 0.000 0.844 128 Q CB 0.055 28.720 28.738 -0.123 0.000 0.898 128 Q HN 0.642 nan 8.270 nan 0.000 0.426 129 Y N -0.998 119.296 120.300 -0.010 0.000 2.492 129 Y HA 0.458 5.004 4.550 -0.007 0.000 0.346 129 Y C -0.306 175.583 175.900 -0.019 0.000 0.997 129 Y CA -1.053 57.037 58.100 -0.017 0.000 1.025 129 Y CB 1.590 40.032 38.460 -0.031 0.000 1.263 129 Y HN -0.222 nan 8.280 nan 0.000 0.454 130 R N 1.455 122.027 120.500 0.119 0.000 2.575 130 R HA 0.437 4.771 4.340 -0.009 0.000 0.293 130 R C -1.535 174.801 176.300 0.059 0.000 0.983 130 R CA -0.688 55.449 56.100 0.061 0.000 0.887 130 R CB 1.924 32.234 30.300 0.016 0.000 1.184 130 R HN 0.811 nan 8.270 nan 0.000 0.445 131 C N 6.624 125.946 119.300 0.036 0.000 2.223 131 C HA 0.690 5.145 4.460 -0.009 0.000 0.324 131 C C 0.272 175.269 174.990 0.013 0.000 1.196 131 C CA -0.482 58.551 59.018 0.024 0.000 1.628 131 C CB -1.646 26.101 27.740 0.011 0.000 2.229 131 C HN 0.764 nan 8.230 nan 0.000 0.486 132 I N 3.899 124.477 120.570 0.014 0.000 2.969 132 I HA 0.708 4.872 4.170 -0.009 0.000 0.307 132 I C -2.908 173.214 176.117 0.009 0.000 1.149 132 I CA -2.736 58.567 61.300 0.004 0.000 1.008 132 I CB 1.909 39.907 38.000 -0.005 0.000 1.232 132 I HN 0.238 nan 8.210 nan 0.000 0.435 133 P HA 0.127 nan 4.420 nan 0.000 0.268 133 P C 0.494 177.801 177.300 0.013 0.000 1.204 133 P CA 0.100 63.205 63.100 0.008 0.000 0.768 133 P CB 1.182 32.884 31.700 0.003 0.000 0.842 134 A N 4.340 127.170 122.820 0.017 0.000 1.940 134 A HA -0.262 4.052 4.320 -0.009 0.000 0.221 134 A C 1.637 179.234 177.584 0.022 0.000 1.190 134 A CA 2.419 54.468 52.037 0.021 0.000 0.647 134 A CB -1.352 17.659 19.000 0.018 0.000 0.821 134 A HN 0.655 nan 8.150 nan 0.000 0.457 135 D N -0.833 119.577 120.400 0.017 0.000 2.378 135 D HA -0.084 4.550 4.640 -0.009 0.000 0.227 135 D C 1.352 177.666 176.300 0.023 0.000 1.012 135 D CA 0.875 54.886 54.000 0.018 0.000 0.905 135 D CB -0.487 40.319 40.800 0.010 0.000 0.895 135 D HN 0.643 nan 8.370 nan 0.000 0.532 136 Q N -0.692 119.120 119.800 0.021 0.000 2.247 136 Q HA 0.217 4.552 4.340 -0.009 0.000 0.204 136 Q C -0.276 175.753 176.000 0.047 0.000 0.872 136 Q CA -0.209 55.603 55.803 0.015 0.000 0.951 136 Q CB 0.817 29.542 28.738 -0.020 0.000 1.099 136 Q HN 0.221 nan 8.270 nan 0.000 0.501 137 C N 1.424 120.765 119.300 0.069 0.000 2.330 137 C HA 0.446 4.901 4.460 -0.009 0.000 0.344 137 C C -0.140 174.928 174.990 0.131 0.000 1.273 137 C CA -0.994 58.085 59.018 0.101 0.000 1.879 137 C CB 0.137 27.917 27.740 0.065 0.000 2.376 137 C HN 0.336 nan 8.230 nan 0.000 0.534 138 L N 5.018 126.353 121.223 0.187 0.000 2.265 138 L HA 0.499 4.833 4.340 -0.009 0.000 0.289 138 L C -0.197 176.703 176.870 0.051 0.000 1.033 138 L CA 0.218 55.120 54.840 0.104 0.000 0.814 138 L CB 0.982 43.072 42.059 0.052 0.000 1.203 138 L HN 0.554 nan 8.230 nan 0.000 0.423 139 V N 6.681 126.610 119.914 0.025 0.000 2.521 139 V HA 0.123 4.237 4.120 -0.009 0.000 0.286 139 V C 0.701 176.794 176.094 -0.002 0.000 1.034 139 V CA -0.237 62.073 62.300 0.016 0.000 1.045 139 V CB 0.614 32.445 31.823 0.012 0.000 0.974 139 V HN 0.600 nan 8.190 nan 0.000 0.480 140 L N 7.698 128.923 121.223 0.003 0.000 2.418 140 L HA 0.408 4.742 4.340 -0.009 0.000 0.265 140 L C -1.688 175.180 176.870 -0.003 0.000 1.143 140 L CA -1.621 53.215 54.840 -0.006 0.000 0.809 140 L CB 1.032 43.094 42.059 0.005 0.000 1.124 140 L HN 0.484 nan 8.230 nan 0.000 0.456 141 P HA 0.078 nan 4.420 nan 0.000 0.274 141 P C -0.771 176.532 177.300 0.005 0.000 1.246 141 P CA -0.546 62.554 63.100 -0.001 0.000 0.795 141 P CB 0.513 32.213 31.700 -0.000 0.000 1.006 142 E N 0.011 120.215 120.200 0.006 0.000 2.452 142 E HA 0.290 4.634 4.350 -0.009 0.000 0.261 142 E C 1.371 177.976 176.600 0.009 0.000 0.987 142 E CA 1.744 58.149 56.400 0.007 0.000 0.926 142 E CB -0.678 29.026 29.700 0.007 0.000 0.934 142 E HN 0.754 nan 8.360 nan 0.000 0.452 143 G N 2.351 111.157 108.800 0.010 0.000 2.162 143 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.260 143 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.260 143 G C 0.209 175.118 174.900 0.015 0.000 0.976 143 G CA 0.142 45.249 45.100 0.012 0.000 0.655 143 G HN 0.825 nan 8.290 nan 0.000 0.533 144 A N 0.950 123.779 122.820 0.015 0.000 2.276 144 A HA 0.754 5.068 4.320 -0.009 0.000 0.300 144 A C 0.864 178.459 177.584 0.019 0.000 1.235 144 A CA 0.857 52.906 52.037 0.019 0.000 0.867 144 A CB 0.330 19.341 19.000 0.018 0.000 1.137 144 A HN 1.584 nan 8.150 nan 0.000 0.527 145 T N 1.163 115.730 114.554 0.021 0.000 2.788 145 T HA 0.362 4.707 4.350 -0.009 0.000 0.287 145 T C -1.830 172.880 174.700 0.017 0.000 1.007 145 T CA -1.241 60.869 62.100 0.016 0.000 1.005 145 T CB 0.480 69.356 68.868 0.014 0.000 1.012 145 T HN 0.287 nan 8.240 nan 0.000 0.530 146 P HA -0.112 nan 4.420 nan 0.000 0.216 146 P C 1.762 179.068 177.300 0.009 0.000 1.153 146 P CA 1.750 64.853 63.100 0.006 0.000 0.858 146 P CB -0.370 31.322 31.700 -0.013 0.000 0.789 147 A N 0.059 122.877 122.820 -0.003 0.000 1.892 147 A HA -0.271 4.044 4.320 -0.009 0.000 0.218 147 A C 2.005 179.643 177.584 0.091 0.000 1.188 147 A CA 2.306 54.347 52.037 0.006 0.000 0.631 147 A CB -1.554 17.445 19.000 -0.001 0.000 0.822 147 A HN 0.131 nan 8.150 nan 0.000 0.447 148 D N -0.723 119.724 120.400 0.078 0.000 2.221 148 D HA -0.079 4.555 4.640 -0.009 0.000 0.204 148 D C 1.699 178.052 176.300 0.087 0.000 0.982 148 D CA 1.522 55.576 54.000 0.090 0.000 0.857 148 D CB -0.379 40.456 40.800 0.057 0.000 0.934 148 D HN 0.500 nan 8.370 nan 0.000 0.475 149 G N -0.408 108.433 108.800 0.069 0.000 3.277 149 G HA2 0.288 4.242 3.960 -0.009 0.000 0.243 149 G HA3 0.288 4.242 3.960 -0.009 0.000 0.243 149 G C 1.412 176.365 174.900 0.088 0.000 1.107 149 G CA 0.489 45.623 45.100 0.057 0.000 0.771 149 G HN 0.257 nan 8.290 nan 0.000 0.544 150 A N 0.436 123.321 122.820 0.109 0.000 2.019 150 A HA 0.145 4.459 4.320 -0.009 0.000 0.219 150 A C 1.868 179.556 177.584 0.173 0.000 1.164 150 A CA 1.512 53.615 52.037 0.110 0.000 0.644 150 A CB 0.010 19.030 19.000 0.034 0.000 0.805 150 A HN 0.204 nan 8.150 nan 0.000 0.449 151 S N -0.380 115.441 115.700 0.201 0.000 2.525 151 S HA 0.231 4.696 4.470 -0.009 0.000 0.242 151 S C 0.913 175.594 174.600 0.135 0.000 1.164 151 S CA -0.083 58.245 58.200 0.213 0.000 1.154 151 S CB 0.486 63.842 63.200 0.260 0.000 0.875 151 S HN 0.456 nan 8.310 nan 0.000 0.482 152 S N 0.649 116.397 115.700 0.081 0.000 2.461 152 S HA 0.124 4.589 4.470 -0.009 0.000 0.228 152 S C 0.864 175.286 174.600 -0.297 0.000 1.005 152 S CA 0.908 59.007 58.200 -0.169 0.000 0.942 152 S CB -0.064 62.924 63.200 -0.353 0.000 0.776 152 S HN 0.602 nan 8.310 nan 0.000 0.514 153 F N -0.125 119.832 119.950 0.011 0.000 2.387 153 F HA 0.167 4.689 4.527 -0.009 0.000 0.278 153 F C 2.263 178.089 175.800 0.043 0.000 1.010 153 F CA 0.151 58.156 58.000 0.007 0.000 1.236 153 F CB -0.761 38.262 39.000 0.038 0.000 1.137 153 F HN -0.100 nan 8.300 nan 0.000 0.604 154 V N 0.855 120.955 119.914 0.310 0.000 2.237 154 V HA -0.269 3.845 4.120 -0.009 0.000 0.245 154 V C 1.998 178.209 176.094 0.194 0.000 1.046 154 V CA 2.175 64.632 62.300 0.261 0.000 1.007 154 V CB -0.633 31.336 31.823 0.243 0.000 0.638 154 V HN 0.308 nan 8.190 nan 0.000 0.445 155 N N -0.235 118.564 118.700 0.165 0.000 2.135 155 N HA -0.055 4.679 4.740 -0.009 0.000 0.186 155 N C -0.469 175.097 175.510 0.093 0.000 1.027 155 N CA 1.424 54.553 53.050 0.132 0.000 0.849 155 N CB -1.659 36.913 38.487 0.140 0.000 1.002 155 N HN 0.365 nan 8.380 nan 0.000 0.425 156 P HA -0.027 nan 4.420 nan 0.000 0.216 156 P C 1.512 178.760 177.300 -0.087 0.000 1.153 156 P CA 0.903 63.989 63.100 -0.023 0.000 0.848 156 P CB 0.063 31.533 31.700 -0.384 0.000 0.787 157 L N -1.772 119.413 121.223 -0.062 0.000 2.179 157 L HA -0.080 4.254 4.340 -0.009 0.000 0.208 157 L C 2.214 179.096 176.870 0.020 0.000 1.096 157 L CA 1.344 56.177 54.840 -0.011 0.000 0.779 157 L CB -1.330 40.759 42.059 0.050 0.000 0.922 157 L HN 0.016 nan 8.230 nan 0.000 0.443 158 T N 0.038 114.605 114.554 0.021 0.000 2.777 158 T HA -0.127 4.218 4.350 -0.009 0.000 0.266 158 T C 2.071 176.548 174.700 -0.372 0.000 1.040 158 T CA 1.291 63.337 62.100 -0.090 0.000 1.141 158 T CB -0.156 68.715 68.868 0.005 0.000 0.868 158 T HN 0.421 nan 8.240 nan 0.000 0.444 159 A N 1.339 124.011 122.820 -0.246 0.000 1.877 159 A HA 0.003 4.317 4.320 -0.009 0.000 0.216 159 A C 2.301 179.724 177.584 -0.268 0.000 1.186 159 A CA 1.254 53.106 52.037 -0.309 0.000 0.620 159 A CB -0.918 18.013 19.000 -0.114 0.000 0.822 159 A HN 0.464 nan 8.150 nan 0.000 0.443 160 L N -0.297 120.869 121.223 -0.096 0.000 2.083 160 L HA -0.042 4.293 4.340 -0.009 0.000 0.209 160 L C 2.004 178.789 176.870 -0.140 0.000 1.083 160 L CA 0.377 55.187 54.840 -0.051 0.000 0.752 160 L CB -0.979 41.102 42.059 0.035 0.000 0.899 160 L HN 0.491 nan 8.230 nan 0.000 0.433 164 E N 1.572 121.797 120.200 0.042 0.000 2.058 164 E HA -0.097 4.247 4.350 -0.009 0.000 0.194 164 E C 1.140 177.894 176.600 0.258 0.000 0.997 164 E CA 2.003 58.517 56.400 0.192 0.000 0.801 164 E CB -0.204 29.725 29.700 0.381 0.000 0.746 164 E HN 0.682 nan 8.360 nan 0.000 0.450 168 L N 1.816 123.145 121.223 0.176 0.000 2.127 168 L HA -0.117 4.218 4.340 -0.009 0.000 0.211 168 L C 1.161 178.118 176.870 0.145 0.000 1.089 168 L CA 1.653 56.587 54.840 0.156 0.000 0.757 168 L CB -0.125 42.049 42.059 0.191 0.000 0.899 168 L HN 0.244 nan 8.230 nan 0.000 0.434 169 E N -0.714 119.610 120.200 0.207 0.000 2.463 169 E HA 0.143 4.487 4.350 -0.009 0.000 0.193 169 E C 1.011 177.579 176.600 -0.054 0.000 1.041 169 E CA 0.447 56.947 56.400 0.166 0.000 0.879 169 E CB 0.545 30.463 29.700 0.363 0.000 0.997 169 E HN 0.471 nan 8.360 nan 0.000 0.478 170 G N 2.052 110.833 108.800 -0.031 0.000 2.132 170 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.228 170 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.228 170 G C -0.107 174.672 174.900 -0.202 0.000 1.000 170 G CA -0.285 44.742 45.100 -0.122 0.000 0.693 170 G HN 0.345 nan 8.290 nan 0.000 0.515 171 H N -0.158 118.960 119.070 0.079 0.000 2.525 171 H HA 0.588 5.139 4.556 -0.010 0.000 0.340 171 H C 1.281 176.642 175.328 0.055 0.000 1.168 171 H CA 0.184 56.272 56.048 0.066 0.000 1.247 171 H CB 1.892 31.701 29.762 0.079 0.000 1.568 171 H HN 0.341 nan 8.280 nan 0.000 0.536 172 S N -0.194 115.604 115.700 0.164 0.000 2.526 172 S HA 0.491 4.956 4.470 -0.009 0.000 0.220 172 S C 0.627 175.277 174.600 0.084 0.000 1.017 172 S CA 0.061 58.320 58.200 0.099 0.000 0.930 172 S CB 0.839 64.077 63.200 0.064 0.000 0.856 172 S HN 0.730 nan 8.310 nan 0.000 0.497 173 A N 1.239 124.112 122.820 0.089 0.000 2.602 173 A HA 0.820 5.135 4.320 -0.009 0.000 0.290 173 A C -1.319 176.289 177.584 0.040 0.000 1.114 173 A CA -1.017 51.051 52.037 0.053 0.000 0.683 173 A CB 1.119 20.135 19.000 0.028 0.000 1.281 173 A HN 0.860 nan 8.150 nan 0.000 0.416 174 L N -1.485 119.755 121.223 0.028 0.000 2.359 174 L HA 0.988 5.323 4.340 -0.009 0.000 0.256 174 L C -1.491 175.400 176.870 0.035 0.000 1.026 174 L CA -1.123 53.734 54.840 0.029 0.000 0.828 174 L CB 1.814 43.921 42.059 0.080 0.000 1.406 174 L HN 0.453 nan 8.230 nan 0.000 0.413 175 V N 0.630 120.572 119.914 0.047 0.000 2.581 175 V HA 0.547 4.661 4.120 -0.009 0.000 0.303 175 V C -0.790 175.416 176.094 0.187 0.000 1.041 175 V CA -0.310 62.032 62.300 0.070 0.000 0.907 175 V CB 1.435 33.260 31.823 0.004 0.000 0.994 175 V HN 0.870 nan 8.190 nan 0.000 0.442 176 H N 2.249 121.357 119.070 0.062 0.000 2.759 176 H HA 0.525 5.075 4.556 -0.009 0.000 0.354 176 H C -0.587 174.802 175.328 0.102 0.000 1.074 176 H CA -0.249 55.853 56.048 0.090 0.000 1.226 176 H CB 2.268 32.049 29.762 0.031 0.000 1.648 176 H HN 0.838 nan 8.280 nan 0.000 0.529 177 T N 1.024 115.406 114.554 -0.287 0.000 2.923 177 T HA 0.516 4.861 4.350 -0.009 0.000 0.281 177 T C 0.807 175.279 174.700 -0.380 0.000 0.995 177 T CA -0.041 61.925 62.100 -0.223 0.000 0.985 177 T CB 1.222 70.058 68.868 -0.053 0.000 1.114 177 T HN 0.881 nan 8.240 nan 0.000 0.548 178 A N -0.283 122.430 122.820 -0.179 0.000 2.596 178 A HA -0.061 4.253 4.320 -0.009 0.000 0.300 178 A C 1.615 179.122 177.584 -0.127 0.000 1.495 178 A CA 1.012 52.977 52.037 -0.120 0.000 0.769 178 A CB -2.122 16.834 19.000 -0.074 0.000 1.047 178 A HN 1.895 nan 8.150 nan 0.000 0.436 179 A N -0.866 121.874 122.820 -0.133 0.000 2.168 179 A HA 0.362 4.676 4.320 -0.009 0.000 0.215 179 A C 2.087 179.700 177.584 0.049 0.000 1.152 179 A CA 1.681 53.693 52.037 -0.042 0.000 0.716 179 A CB -0.425 18.583 19.000 0.014 0.000 0.794 179 A HN 2.150 nan 8.150 nan 0.000 0.465 180 A N 0.399 123.232 122.820 0.021 0.000 2.251 180 A HA 0.354 4.668 4.320 -0.009 0.000 0.209 180 A C 1.389 179.000 177.584 0.046 0.000 1.187 180 A CA 0.583 52.637 52.037 0.029 0.000 0.823 180 A CB -0.801 18.206 19.000 0.012 0.000 0.846 180 A HN 0.739 nan 8.150 nan 0.000 0.486 181 S N -0.007 115.734 115.700 0.068 0.000 2.569 181 S HA 0.008 4.473 4.470 -0.009 0.000 0.274 181 S C 0.905 175.562 174.600 0.096 0.000 1.353 181 S CA 0.158 58.414 58.200 0.094 0.000 1.023 181 S CB 0.257 63.536 63.200 0.133 0.000 0.876 181 S HN 0.386 nan 8.310 nan 0.000 0.540 182 N N 0.720 119.474 118.700 0.090 0.000 2.060 182 N HA -0.144 4.590 4.740 -0.009 0.000 0.195 182 N C 1.573 177.131 175.510 0.080 0.000 1.028 182 N CA 1.696 54.788 53.050 0.069 0.000 0.861 182 N CB -0.747 37.772 38.487 0.054 0.000 1.029 182 N HN 0.703 nan 8.380 nan 0.000 0.428 183 L N 0.035 121.330 121.223 0.121 0.000 2.046 183 L HA -0.079 4.255 4.340 -0.009 0.000 0.208 183 L C 2.048 178.964 176.870 0.077 0.000 1.077 183 L CA 1.658 56.562 54.840 0.106 0.000 0.747 183 L CB -0.763 41.390 42.059 0.156 0.000 0.896 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 G N -0.931 107.995 108.800 0.210 0.000 2.422 184 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.218 184 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.218 184 G C 0.858 175.813 174.900 0.091 0.000 1.146 184 G CA 0.123 45.375 45.100 0.252 0.000 0.769 184 G HN 0.464 nan 8.290 nan 0.000 0.547 188 N N -0.124 118.531 118.700 -0.075 0.000 2.120 188 N HA -0.192 4.542 4.740 -0.009 0.000 0.188 188 N C 1.577 177.036 175.510 -0.084 0.000 1.024 188 N CA 2.099 55.118 53.050 -0.051 0.000 0.852 188 N CB 0.106 38.582 38.487 -0.019 0.000 1.003 188 N HN 0.420 nan 8.380 nan 0.000 0.424 189 Q N 0.245 119.970 119.800 -0.124 0.000 2.124 189 Q HA -0.059 4.275 4.340 -0.009 0.000 0.202 189 Q C 2.256 178.150 176.000 -0.177 0.000 0.977 189 Q CA 0.953 56.663 55.803 -0.156 0.000 0.850 189 Q CB -0.351 28.264 28.738 -0.205 0.000 0.901 189 Q HN 0.556 nan 8.270 nan 0.000 0.429 190 I N -0.058 120.384 120.570 -0.213 0.000 2.127 190 I HA -0.342 3.822 4.170 -0.009 0.000 0.241 190 I C 2.396 178.454 176.117 -0.098 0.000 1.075 190 I CA 1.066 62.263 61.300 -0.173 0.000 1.334 190 I CB -0.342 37.569 38.000 -0.149 0.000 1.040 190 I HN 0.166 nan 8.210 nan 0.000 0.405 191 C N 0.419 119.669 119.300 -0.084 0.000 2.440 191 C HA -0.096 4.358 4.460 -0.009 0.000 0.278 191 C C 2.724 177.692 174.990 -0.037 0.000 1.295 191 C CA 0.414 59.404 59.018 -0.048 0.000 1.738 191 C CB -0.991 26.729 27.740 -0.034 0.000 1.987 191 C HN 0.448 nan 8.230 nan 0.000 0.492 192 L N 0.844 122.037 121.223 -0.050 0.000 2.017 192 L HA -0.180 4.155 4.340 -0.009 0.000 0.208 192 L C 2.679 179.523 176.870 -0.043 0.000 1.073 192 L CA 1.744 56.558 54.840 -0.044 0.000 0.745 192 L CB -0.606 41.422 42.059 -0.052 0.000 0.894 192 L HN 0.365 nan 8.230 nan 0.000 0.432 193 K N -0.134 120.231 120.400 -0.058 0.000 2.103 193 K HA -0.159 4.155 4.320 -0.009 0.000 0.204 193 K C 1.157 177.738 176.600 -0.031 0.000 1.052 193 K CA 1.605 57.862 56.287 -0.049 0.000 0.945 193 K CB 0.131 32.590 32.500 -0.067 0.000 0.722 193 K HN 0.209 nan 8.250 nan 0.000 0.443 194 D N -0.615 119.767 120.400 -0.030 0.000 2.340 194 D HA 0.098 4.733 4.640 -0.009 0.000 0.220 194 D C 0.531 176.827 176.300 -0.006 0.000 1.039 194 D CA 0.858 54.850 54.000 -0.013 0.000 0.866 194 D CB 0.666 41.460 40.800 -0.010 0.000 0.913 194 D HN 0.448 nan 8.370 nan 0.000 0.523 195 G N 1.202 109.997 108.800 -0.008 0.000 2.225 195 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.264 195 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.264 195 G C 0.078 174.984 174.900 0.010 0.000 1.060 195 G CA -0.196 44.904 45.100 0.001 0.000 0.833 195 G HN 0.350 nan 8.290 nan 0.000 0.498 196 I N 0.200 120.774 120.570 0.007 0.000 2.359 196 I HA 0.300 4.464 4.170 -0.009 0.000 0.294 196 I C 0.786 176.920 176.117 0.028 0.000 0.987 196 I CA -0.755 60.555 61.300 0.017 0.000 1.225 196 I CB 1.253 39.256 38.000 0.006 0.000 1.366 196 I HN -0.017 nan 8.210 nan 0.000 0.466 197 K N 5.949 126.374 120.400 0.042 0.000 2.350 197 K HA 0.467 4.782 4.320 -0.009 0.000 0.279 197 K C -0.929 175.705 176.600 0.057 0.000 1.027 197 K CA -0.411 55.915 56.287 0.065 0.000 0.969 197 K CB 1.036 33.571 32.500 0.058 0.000 0.954 197 K HN 0.277 nan 8.250 nan 0.000 0.474 198 L N 2.385 123.664 121.223 0.093 0.000 2.464 198 L HA 0.340 4.674 4.340 -0.009 0.000 0.266 198 L C -1.558 175.374 176.870 0.103 0.000 0.965 198 L CA -0.675 54.210 54.840 0.074 0.000 0.833 198 L CB 2.209 44.304 42.059 0.059 0.000 1.296 198 L HN 0.340 nan 8.230 nan 0.000 0.405 199 V N 4.899 124.846 119.914 0.055 0.000 2.347 199 V HA 0.526 4.640 4.120 -0.009 0.000 0.280 199 V C -0.249 175.899 176.094 0.091 0.000 1.021 199 V CA -0.681 61.654 62.300 0.058 0.000 0.847 199 V CB 1.296 33.100 31.823 -0.032 0.000 0.990 199 V HN 0.772 nan 8.190 nan 0.000 0.444 200 N N 5.303 124.070 118.700 0.111 0.000 2.438 200 N HA 0.568 5.302 4.740 -0.009 0.000 0.282 200 N C -0.848 174.715 175.510 0.088 0.000 1.037 200 N CA -0.277 52.831 53.050 0.097 0.000 0.942 200 N CB 2.513 41.053 38.487 0.088 0.000 1.136 200 N HN 0.521 nan 8.380 nan 0.000 0.481 201 I N 2.074 122.681 120.570 0.062 0.000 2.406 201 I HA 0.329 4.493 4.170 -0.009 0.000 0.290 201 I C 0.374 176.493 176.117 0.003 0.000 0.999 201 I CA -0.939 60.409 61.300 0.080 0.000 1.124 201 I CB 1.707 39.785 38.000 0.130 0.000 1.289 201 I HN 0.192 nan 8.210 nan 0.000 0.441 202 V N 3.530 123.440 119.914 -0.007 0.000 3.181 202 V HA 0.629 4.744 4.120 -0.009 0.000 0.314 202 V C 0.398 176.437 176.094 -0.092 0.000 1.173 202 V CA -0.769 61.505 62.300 -0.043 0.000 1.052 202 V CB 1.941 33.752 31.823 -0.020 0.000 1.123 202 V HN 0.913 nan 8.190 nan 0.000 0.454 203 R N -0.327 120.122 120.500 -0.085 0.000 2.476 203 R HA 0.534 4.868 4.340 -0.009 0.000 0.276 203 R C 0.111 176.360 176.300 -0.085 0.000 0.941 203 R CA -0.413 55.620 56.100 -0.111 0.000 1.088 203 R CB 0.405 30.646 30.300 -0.098 0.000 1.216 203 R HN 0.680 nan 8.270 nan 0.000 0.533 204 K N 0.374 120.740 120.400 -0.057 0.000 2.498 204 K HA 0.113 4.427 4.320 -0.009 0.000 0.254 204 K C -0.584 175.999 176.600 -0.027 0.000 0.933 204 K CA -0.795 55.468 56.287 -0.039 0.000 0.806 204 K CB 2.305 34.789 32.500 -0.027 0.000 1.301 204 K HN -0.239 nan 8.250 nan 0.000 0.432 205 Q N 2.194 121.981 119.800 -0.021 0.000 2.135 205 Q HA -0.223 4.111 4.340 -0.009 0.000 0.204 205 Q C 1.464 177.459 176.000 -0.008 0.000 0.981 205 Q CA 2.256 58.053 55.803 -0.010 0.000 0.856 205 Q CB 0.101 28.835 28.738 -0.006 0.000 0.902 205 Q HN 0.711 nan 8.270 nan 0.000 0.425 206 E N -0.624 119.571 120.200 -0.009 0.000 2.209 206 E HA -0.278 4.066 4.350 -0.009 0.000 0.196 206 E C 1.808 178.402 176.600 -0.009 0.000 0.993 206 E CA 1.339 57.734 56.400 -0.009 0.000 0.819 206 E CB -0.283 29.413 29.700 -0.008 0.000 0.745 206 E HN 0.533 nan 8.360 nan 0.000 0.477 207 Q N 0.593 120.388 119.800 -0.009 0.000 2.123 207 Q HA -0.025 4.309 4.340 -0.009 0.000 0.199 207 Q C 2.316 178.314 176.000 -0.003 0.000 0.966 207 Q CA 1.330 57.129 55.803 -0.007 0.000 0.845 207 Q CB -0.111 28.621 28.738 -0.009 0.000 0.907 207 Q HN 0.454 nan 8.270 nan 0.000 0.439 208 A N 1.554 124.374 122.820 -0.000 0.000 1.902 208 A HA -0.229 4.085 4.320 -0.009 0.000 0.217 208 A C 1.553 179.137 177.584 0.001 0.000 1.181 208 A CA 1.736 53.777 52.037 0.007 0.000 0.623 208 A CB -0.437 18.572 19.000 0.014 0.000 0.818 208 A HN 0.238 nan 8.150 nan 0.000 0.443 209 D N -0.079 120.319 120.400 -0.004 0.000 2.104 209 D HA -0.183 4.451 4.640 -0.009 0.000 0.194 209 D C 1.919 178.211 176.300 -0.013 0.000 0.994 209 D CA 1.378 55.373 54.000 -0.008 0.000 0.830 209 D CB -0.589 40.205 40.800 -0.010 0.000 0.959 209 D HN 0.451 nan 8.370 nan 0.000 0.452 210 L N 0.328 121.542 121.223 -0.015 0.000 1.990 210 L HA -0.197 4.137 4.340 -0.009 0.000 0.213 210 L C 2.404 179.263 176.870 -0.019 0.000 1.072 210 L CA 1.260 56.087 54.840 -0.022 0.000 0.755 210 L CB -0.206 41.840 42.059 -0.022 0.000 0.889 210 L HN 0.022 nan 8.230 nan 0.000 0.432 211 L N -0.571 120.646 121.223 -0.010 0.000 2.093 211 L HA -0.189 4.145 4.340 -0.009 0.000 0.208 211 L C 2.725 179.587 176.870 -0.013 0.000 1.085 211 L CA 0.856 55.691 54.840 -0.007 0.000 0.755 211 L CB -0.578 41.486 42.059 0.008 0.000 0.904 211 L HN 0.221 nan 8.230 nan 0.000 0.435 212 K N 0.277 120.669 120.400 -0.013 0.000 2.097 212 K HA -0.104 4.210 4.320 -0.009 0.000 0.206 212 K C 2.122 178.707 176.600 -0.025 0.000 1.049 212 K CA 1.451 57.726 56.287 -0.020 0.000 0.933 212 K CB -0.491 32.000 32.500 -0.016 0.000 0.717 212 K HN 0.272 nan 8.250 nan 0.000 0.442 213 A N 1.303 124.108 122.820 -0.024 0.000 2.015 213 A HA -0.153 4.161 4.320 -0.009 0.000 0.219 213 A C 1.774 179.340 177.584 -0.031 0.000 1.163 213 A CA 1.090 53.111 52.037 -0.027 0.000 0.646 213 A CB -0.273 18.710 19.000 -0.028 0.000 0.806 213 A HN 0.395 nan 8.150 nan 0.000 0.448 214 Q N -1.447 118.334 119.800 -0.032 0.000 2.365 214 Q HA 0.286 4.621 4.340 -0.009 0.000 0.203 214 Q C 0.991 176.968 176.000 -0.038 0.000 0.929 214 Q CA 0.308 56.089 55.803 -0.037 0.000 0.948 214 Q CB 0.159 28.874 28.738 -0.038 0.000 1.043 214 Q HN 0.834 nan 8.270 nan 0.000 0.505 215 G N 0.636 109.415 108.800 -0.036 0.000 2.157 215 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.239 215 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.239 215 G C 0.289 175.163 174.900 -0.043 0.000 0.982 215 G CA -0.135 44.941 45.100 -0.040 0.000 0.650 215 G HN 0.532 nan 8.290 nan 0.000 0.527 216 A N -0.084 122.715 122.820 -0.034 0.000 2.546 216 A HA 0.575 4.889 4.320 -0.009 0.000 0.243 216 A C 1.630 179.177 177.584 -0.061 0.000 1.063 216 A CA 0.836 52.856 52.037 -0.028 0.000 0.757 216 A CB 0.606 19.605 19.000 -0.003 0.000 0.991 216 A HN 1.030 nan 8.150 nan 0.000 0.503 217 V N 3.335 123.193 119.914 -0.093 0.000 2.346 217 V HA -0.012 4.102 4.120 -0.009 0.000 0.244 217 V C 0.753 176.614 176.094 -0.388 0.000 1.037 217 V CA 1.308 63.457 62.300 -0.252 0.000 1.029 217 V CB -0.674 30.976 31.823 -0.288 0.000 0.663 217 V HN 0.823 nan 8.190 nan 0.000 0.454 218 H N -0.529 118.545 119.070 0.007 0.000 2.658 218 H HA 0.635 5.185 4.556 -0.010 0.000 0.337 218 H C -1.239 174.102 175.328 0.021 0.000 1.009 218 H CA -0.298 55.757 56.048 0.012 0.000 1.231 218 H CB 1.958 31.726 29.762 0.009 0.000 1.508 218 H HN 0.067 nan 8.280 nan 0.000 0.517 219 V N 3.249 123.243 119.914 0.133 0.000 2.623 219 V HA 0.234 4.348 4.120 -0.009 0.000 0.304 219 V C -0.129 176.033 176.094 0.113 0.000 1.054 219 V CA -0.605 61.756 62.300 0.103 0.000 0.882 219 V CB 1.832 33.691 31.823 0.060 0.000 1.002 219 V HN 0.841 nan 8.190 nan 0.000 0.424 220 C N 3.664 123.050 119.300 0.142 0.000 2.417 220 C HA 0.593 5.047 4.460 -0.009 0.000 0.324 220 C C 0.207 175.326 174.990 0.215 0.000 1.240 220 C CA -0.737 58.409 59.018 0.212 0.000 1.632 220 C CB 1.292 29.198 27.740 0.276 0.000 2.241 220 C HN 0.891 nan 8.230 nan 0.000 0.499 221 N N 1.203 120.007 118.700 0.173 0.000 2.437 221 N HA 0.425 5.160 4.740 -0.009 0.000 0.259 221 N C 0.618 175.993 175.510 -0.226 0.000 0.983 221 N CA -0.262 52.787 53.050 -0.003 0.000 0.937 221 N CB 1.532 40.020 38.487 0.001 0.000 1.122 221 N HN 0.755 nan 8.380 nan 0.000 0.499 222 A N 3.565 126.003 122.820 -0.637 0.000 2.024 222 A HA -0.051 4.264 4.320 -0.009 0.000 0.220 222 A C 1.826 179.048 177.584 -0.602 0.000 1.164 222 A CA 1.759 53.030 52.037 -1.276 0.000 0.643 222 A CB -0.692 17.790 19.000 -0.864 0.000 0.806 222 A HN 0.747 nan 8.150 nan 0.000 0.451 223 A N -0.573 122.072 122.820 -0.292 0.000 2.167 223 A HA 0.240 4.555 4.320 -0.009 0.000 0.214 223 A C 1.499 179.043 177.584 -0.067 0.000 1.151 223 A CA 0.813 52.764 52.037 -0.144 0.000 0.735 223 A CB -0.584 18.360 19.000 -0.094 0.000 0.802 223 A HN 0.517 nan 8.150 nan 0.000 0.467 224 S N 0.780 116.461 115.700 -0.032 0.000 2.549 224 S HA 0.213 4.678 4.470 -0.009 0.000 0.286 224 S C -0.914 173.733 174.600 0.078 0.000 1.314 224 S CA -0.801 57.430 58.200 0.052 0.000 1.062 224 S CB 0.686 63.960 63.200 0.122 0.000 0.865 224 S HN 0.310 nan 8.310 nan 0.000 0.498 225 P HA 0.010 nan 4.420 nan 0.000 0.230 225 P C 0.660 178.006 177.300 0.076 0.000 1.158 225 P CA 0.827 63.962 63.100 0.058 0.000 0.769 225 P CB -0.346 31.376 31.700 0.035 0.000 0.807 226 T N -4.805 109.802 114.554 0.089 0.000 3.248 226 T HA 0.185 4.530 4.350 -0.009 0.000 0.271 226 T C 0.310 175.076 174.700 0.111 0.000 1.005 226 T CA -0.849 61.298 62.100 0.078 0.000 0.902 226 T CB -0.935 67.962 68.868 0.048 0.000 1.102 226 T HN -0.202 nan 8.240 nan 0.000 0.548 230 D N 1.624 121.975 120.400 -0.082 0.000 2.117 230 D HA -0.131 4.504 4.640 -0.009 0.000 0.197 230 D C 1.865 178.095 176.300 -0.117 0.000 0.987 230 D CA 1.312 55.280 54.000 -0.053 0.000 0.829 230 D CB -0.006 40.802 40.800 0.013 0.000 0.961 230 D HN 0.265 nan 8.370 nan 0.000 0.460 231 L N 0.933 121.998 121.223 -0.264 0.000 2.056 231 L HA -0.098 4.236 4.340 -0.009 0.000 0.207 231 L C 2.123 178.861 176.870 -0.219 0.000 1.078 231 L CA 1.763 56.416 54.840 -0.312 0.000 0.749 231 L CB -1.024 40.656 42.059 -0.631 0.000 0.901 231 L HN -0.068 nan 8.230 nan 0.000 0.433 232 T N -0.384 114.051 114.554 -0.199 0.000 2.746 232 T HA -0.188 4.157 4.350 -0.009 0.000 0.267 232 T C 1.683 176.320 174.700 -0.105 0.000 1.039 232 T CA 1.797 63.814 62.100 -0.137 0.000 1.142 232 T CB -0.237 68.566 68.868 -0.109 0.000 0.866 232 T HN 0.473 nan 8.240 nan 0.000 0.444 233 E N 1.142 121.290 120.200 -0.088 0.000 2.051 233 E HA -0.076 4.268 4.350 -0.009 0.000 0.192 233 E C 2.610 179.159 176.600 -0.085 0.000 0.991 233 E CA 1.009 57.374 56.400 -0.059 0.000 0.799 233 E CB -0.269 29.415 29.700 -0.026 0.000 0.748 233 E HN 0.480 nan 8.360 nan 0.000 0.449 234 A N 1.209 123.959 122.820 -0.118 0.000 1.908 234 A HA -0.183 4.131 4.320 -0.009 0.000 0.218 234 A C 2.203 179.614 177.584 -0.289 0.000 1.181 234 A CA 1.204 53.087 52.037 -0.256 0.000 0.627 234 A CB -0.665 18.213 19.000 -0.203 0.000 0.818 234 A HN 0.137 nan 8.150 nan 0.000 0.445 235 L N -0.664 120.447 121.223 -0.186 0.000 2.093 235 L HA -0.138 4.196 4.340 -0.009 0.000 0.208 235 L C 2.491 179.295 176.870 -0.111 0.000 1.085 235 L CA 0.841 55.593 54.840 -0.147 0.000 0.755 235 L CB -0.547 41.436 42.059 -0.126 0.000 0.904 235 L HN 0.239 nan 8.230 nan 0.000 0.435 236 V N -1.010 118.849 119.914 -0.092 0.000 2.295 236 V HA -0.317 3.798 4.120 -0.009 0.000 0.246 236 V C 2.698 178.758 176.094 -0.057 0.000 1.049 236 V CA 2.100 64.364 62.300 -0.059 0.000 1.024 236 V CB -0.459 31.339 31.823 -0.041 0.000 0.648 236 V HN 0.455 nan 8.190 nan 0.000 0.447 237 S N 0.247 115.899 115.700 -0.080 0.000 2.356 237 S HA -0.209 4.255 4.470 -0.009 0.000 0.223 237 S C 2.155 176.719 174.600 -0.060 0.000 1.032 237 S CA 2.437 60.607 58.200 -0.050 0.000 1.005 237 S CB -0.372 62.817 63.200 -0.019 0.000 0.867 237 S HN 0.850 nan 8.310 nan 0.000 0.449 238 T N -2.731 111.735 114.554 -0.146 0.000 3.035 238 T HA 0.340 4.684 4.350 -0.009 0.000 0.259 238 T C 1.660 176.336 174.700 -0.041 0.000 1.078 238 T CA 1.049 63.092 62.100 -0.094 0.000 1.132 238 T CB -0.524 68.249 68.868 -0.158 0.000 0.900 238 T HN 0.947 nan 8.240 nan 0.000 0.480 239 G N 1.797 110.569 108.800 -0.046 0.000 2.168 239 G HA2 -0.074 3.880 3.960 -0.009 0.000 0.257 239 G HA3 -0.074 3.880 3.960 -0.009 0.000 0.257 239 G C 0.266 175.163 174.900 -0.004 0.000 0.997 239 G CA 0.034 45.124 45.100 -0.017 0.000 0.708 239 G HN 1.224 nan 8.290 nan 0.000 0.520 240 A N 0.071 122.873 122.820 -0.030 0.000 2.488 240 A HA 0.661 4.975 4.320 -0.009 0.000 0.249 240 A C 1.380 178.946 177.584 -0.029 0.000 1.083 240 A CA 1.463 53.487 52.037 -0.022 0.000 0.768 240 A CB 0.305 19.277 19.000 -0.046 0.000 1.017 240 A HN 1.599 nan 8.150 nan 0.000 0.496 241 T N 0.145 114.698 114.554 -0.001 0.000 3.144 241 T HA 0.409 4.753 4.350 -0.009 0.000 0.290 241 T C 0.095 174.645 174.700 -0.250 0.000 0.966 241 T CA 0.101 62.198 62.100 -0.005 0.000 0.907 241 T CB -0.480 68.504 68.868 0.193 0.000 1.152 241 T HN 0.571 nan 8.240 nan 0.000 0.532 242 I N 1.469 121.793 120.570 -0.409 0.000 2.545 242 I HA 0.777 4.942 4.170 -0.009 0.000 0.292 242 I C -1.446 174.489 176.117 -0.303 0.000 1.040 242 I CA -1.239 59.726 61.300 -0.558 0.000 1.068 242 I CB 1.894 39.397 38.000 -0.827 0.000 1.251 242 I HN 0.257 nan 8.210 nan 0.000 0.424 243 A N 6.306 128.913 122.820 -0.355 0.000 2.401 243 A HA 0.782 5.096 4.320 -0.009 0.000 0.310 243 A C -1.739 175.620 177.584 -0.374 0.000 1.075 243 A CA -0.361 51.553 52.037 -0.206 0.000 0.746 243 A CB 0.984 19.893 19.000 -0.151 0.000 1.277 243 A HN 0.569 nan 8.150 nan 0.000 0.425 244 F N 1.205 121.162 119.950 0.011 0.000 2.402 244 F HA 0.399 4.920 4.527 -0.009 0.000 0.355 244 F C -0.035 175.933 175.800 0.280 0.000 1.123 244 F CA -0.335 57.709 58.000 0.073 0.000 1.021 244 F CB 1.941 40.788 39.000 -0.255 0.000 1.160 244 F HN 0.601 nan 8.300 nan 0.000 0.451 245 D N 2.382 123.031 120.400 0.415 0.000 2.349 245 D HA 0.509 5.143 4.640 -0.009 0.000 0.232 245 D C 0.454 176.889 176.300 0.224 0.000 1.071 245 D CA -0.277 53.885 54.000 0.270 0.000 0.832 245 D CB 1.846 42.715 40.800 0.114 0.000 1.086 245 D HN 0.545 nan 8.370 nan 0.000 0.504 246 A N 2.746 125.603 122.820 0.062 0.000 2.178 246 A HA 0.006 4.320 4.320 -0.009 0.000 0.211 246 A C 1.896 179.391 177.584 -0.149 0.000 1.157 246 A CA 1.279 53.140 52.037 -0.294 0.000 0.780 246 A CB -0.517 18.348 19.000 -0.226 0.000 0.828 246 A HN 0.661 nan 8.150 nan 0.000 0.476 247 T N -4.142 110.382 114.554 -0.050 0.000 2.809 247 T HA 0.327 4.672 4.350 -0.009 0.000 0.260 247 T C 1.900 176.598 174.700 -0.004 0.000 1.039 247 T CA 1.562 63.645 62.100 -0.027 0.000 1.141 247 T CB -0.514 68.345 68.868 -0.016 0.000 0.869 247 T HN 1.560 nan 8.240 nan 0.000 0.437 248 G N 1.589 110.402 108.800 0.022 0.000 4.655 248 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.220 248 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.220 248 G C 0.746 175.684 174.900 0.064 0.000 1.403 248 G CA 0.320 45.450 45.100 0.051 0.000 0.931 248 G HN 1.157 nan 8.290 nan 0.000 0.654 249 G N -0.018 108.812 108.800 0.050 0.000 2.683 249 G HA2 0.586 4.540 3.960 -0.009 0.000 0.260 249 G HA3 0.586 4.540 3.960 -0.009 0.000 0.260 249 G C 1.501 176.433 174.900 0.053 0.000 1.238 249 G CA 1.892 47.024 45.100 0.054 0.000 0.934 249 G HN 2.366 nan 8.290 nan 0.000 0.534 250 G N -0.503 108.329 108.800 0.054 0.000 2.552 250 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.265 250 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.265 250 G C 0.748 175.697 174.900 0.081 0.000 1.234 250 G CA 0.647 45.778 45.100 0.051 0.000 0.944 250 G HN 0.792 nan 8.290 nan 0.000 0.568 251 K N -0.583 119.860 120.400 0.071 0.000 2.355 251 K HA 0.322 4.636 4.320 -0.009 0.000 0.198 251 K C 2.264 178.918 176.600 0.090 0.000 1.039 251 K CA 0.053 56.399 56.287 0.099 0.000 1.075 251 K CB 0.241 32.793 32.500 0.086 0.000 0.870 251 K HN 0.214 nan 8.250 nan 0.000 0.540 252 L N 1.226 122.488 121.223 0.065 0.000 2.083 252 L HA -0.033 4.302 4.340 -0.009 0.000 0.209 252 L C 2.002 178.885 176.870 0.021 0.000 1.083 252 L CA 1.833 56.716 54.840 0.071 0.000 0.752 252 L CB -0.952 41.135 42.059 0.047 0.000 0.899 252 L HN 0.202 nan 8.230 nan 0.000 0.433 253 G N -1.195 107.596 108.800 -0.016 0.000 2.446 253 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.217 253 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.217 253 G C 1.530 176.277 174.900 -0.256 0.000 1.168 253 G CA 0.642 45.667 45.100 -0.125 0.000 0.771 253 G HN 0.559 nan 8.290 nan 0.000 0.551 254 G N -0.036 108.642 108.800 -0.203 0.000 2.408 254 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.217 254 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.217 254 G C 1.785 176.625 174.900 -0.099 0.000 1.150 254 G CA 1.032 45.999 45.100 -0.220 0.000 0.776 254 G HN 0.504 nan 8.290 nan 0.000 0.542 255 Q N -0.157 119.638 119.800 -0.009 0.000 2.077 255 Q HA -0.093 4.241 4.340 -0.009 0.000 0.206 255 Q C 2.572 178.518 176.000 -0.089 0.000 0.989 255 Q CA 1.329 57.137 55.803 0.008 0.000 0.853 255 Q CB -0.260 28.553 28.738 0.125 0.000 0.907 255 Q HN 0.543 nan 8.270 nan 0.000 0.418 256 I N 0.441 120.939 120.570 -0.120 0.000 2.163 256 I HA -0.317 3.847 4.170 -0.009 0.000 0.243 256 I C 2.193 178.155 176.117 -0.258 0.000 1.085 256 I CA 1.127 62.324 61.300 -0.171 0.000 1.347 256 I CB -0.304 37.606 38.000 -0.151 0.000 1.044 256 I HN 0.205 nan 8.210 nan 0.000 0.408 257 L N -0.027 120.945 121.223 -0.418 0.000 2.012 257 L HA -0.233 4.101 4.340 -0.009 0.000 0.210 257 L C 2.671 179.319 176.870 -0.370 0.000 1.073 257 L CA 1.723 56.175 54.840 -0.647 0.000 0.748 257 L CB -1.018 40.142 42.059 -1.497 0.000 0.891 257 L HN 0.276 nan 8.230 nan 0.000 0.431 258 T N -0.844 113.616 114.554 -0.156 0.000 2.684 258 T HA -0.145 4.199 4.350 -0.009 0.000 0.267 258 T C 1.219 175.899 174.700 -0.033 0.000 1.036 258 T CA 0.809 62.941 62.100 0.054 0.000 1.148 258 T CB -0.334 68.589 68.868 0.092 0.000 0.863 258 T HN 0.288 nan 8.240 nan 0.000 0.436 262 A N 1.552 124.366 122.820 -0.010 0.000 1.908 262 A HA 0.089 4.404 4.320 -0.009 0.000 0.218 262 A C 2.377 179.948 177.584 -0.022 0.000 1.181 262 A CA 2.628 54.656 52.037 -0.016 0.000 0.627 262 A CB -0.992 17.990 19.000 -0.030 0.000 0.818 262 A HN 0.467 nan 8.150 nan 0.000 0.445 263 A N -0.417 122.381 122.820 -0.036 0.000 1.898 263 A HA -0.014 4.301 4.320 -0.009 0.000 0.216 263 A C 2.176 179.748 177.584 -0.020 0.000 1.181 263 A CA 1.466 53.481 52.037 -0.037 0.000 0.620 263 A CB -0.615 18.352 19.000 -0.055 0.000 0.819 263 A HN 0.463 nan 8.150 nan 0.000 0.442 264 L N -0.150 121.064 121.223 -0.014 0.000 2.083 264 L HA -0.189 4.146 4.340 -0.009 0.000 0.209 264 L C 1.871 178.743 176.870 0.005 0.000 1.083 264 L CA 1.156 55.995 54.840 -0.001 0.000 0.752 264 L CB -0.508 41.556 42.059 0.007 0.000 0.899 264 L HN 0.347 nan 8.230 nan 0.000 0.433 265 N N -0.117 118.587 118.700 0.006 0.000 2.494 265 N HA -0.094 4.640 4.740 -0.009 0.000 0.182 265 N C 1.491 177.006 175.510 0.009 0.000 1.076 265 N CA 0.633 53.690 53.050 0.010 0.000 0.908 265 N CB 0.011 38.506 38.487 0.014 0.000 0.967 265 N HN 0.356 nan 8.380 nan 0.000 0.449 266 K N 0.084 120.486 120.400 0.003 0.000 2.283 266 K HA 0.072 4.386 4.320 -0.009 0.000 0.202 266 K C 0.921 177.525 176.600 0.006 0.000 1.048 266 K CA 0.772 57.060 56.287 0.003 0.000 0.948 266 K CB 0.150 32.647 32.500 -0.004 0.000 0.742 266 K HN 0.060 nan 8.250 nan 0.000 0.458 267 S N 0.533 116.237 115.700 0.007 0.000 2.557 267 S HA 0.179 4.643 4.470 -0.009 0.000 0.223 267 S C 0.333 174.941 174.600 0.014 0.000 0.969 267 S CA -0.434 57.772 58.200 0.010 0.000 0.927 267 S CB 0.611 63.816 63.200 0.008 0.000 0.806 267 S HN 0.267 nan 8.310 nan 0.000 0.489 268 A N 1.849 124.679 122.820 0.016 0.000 2.537 268 A HA 0.455 4.769 4.320 -0.009 0.000 0.260 268 A C 1.574 179.172 177.584 0.024 0.000 1.082 268 A CA 0.400 52.448 52.037 0.020 0.000 0.765 268 A CB -0.104 18.909 19.000 0.022 0.000 1.019 268 A HN 0.542 nan 8.150 nan 0.000 0.507 269 R N 1.757 122.272 120.500 0.024 0.000 2.100 269 R HA 0.389 4.723 4.340 -0.009 0.000 0.220 269 R C 1.036 177.359 176.300 0.037 0.000 1.091 269 R CA 2.252 58.367 56.100 0.027 0.000 0.986 269 R CB -1.176 29.137 30.300 0.022 0.000 0.888 269 R HN 1.330 nan 8.270 nan 0.000 0.444 270 E N -1.329 118.897 120.200 0.043 0.000 2.412 270 E HA 0.637 4.982 4.350 -0.009 0.000 0.255 270 E C -1.049 175.610 176.600 0.098 0.000 0.933 270 E CA -0.526 55.915 56.400 0.068 0.000 0.823 270 E CB 0.468 30.203 29.700 0.058 0.000 1.352 270 E HN 0.651 nan 8.360 nan 0.000 0.406 271 Y N 0.732 121.031 120.300 -0.001 0.000 2.383 271 Y HA 0.571 5.116 4.550 -0.009 0.000 0.344 271 Y C 0.247 176.140 175.900 -0.011 0.000 0.986 271 Y CA -0.328 57.766 58.100 -0.010 0.000 1.175 271 Y CB 0.567 39.015 38.460 -0.020 0.000 1.152 271 Y HN 0.668 nan 8.280 nan 0.000 0.511 272 S N 5.632 121.001 115.700 -0.552 0.000 2.422 272 S HA 0.329 4.793 4.470 -0.009 0.000 0.308 272 S C 1.129 175.178 174.600 -0.917 0.000 1.097 272 S CA -0.885 57.005 58.200 -0.517 0.000 1.099 272 S CB 0.657 63.742 63.200 -0.193 0.000 0.976 272 S HN 0.860 nan 8.310 nan 0.000 0.471 273 R N 1.820 121.769 120.500 -0.918 0.000 2.153 273 R HA -0.181 4.153 4.340 -0.009 0.000 0.252 273 R C -0.108 175.735 176.300 -0.762 0.000 1.158 273 R CA 2.384 57.990 56.100 -0.824 0.000 0.975 273 R CB -0.555 29.323 30.300 -0.703 0.000 0.871 273 R HN 0.789 nan 8.270 nan 0.000 0.450 274 Y N -0.621 119.585 120.300 -0.156 0.000 2.681 274 Y HA 0.427 4.971 4.550 -0.009 0.000 0.267 274 Y C 1.029 176.907 175.900 -0.036 0.000 1.166 274 Y CA 0.016 58.082 58.100 -0.057 0.000 1.209 274 Y CB 0.519 38.971 38.460 -0.012 0.000 1.161 274 Y HN 0.382 nan 8.280 nan 0.000 0.534 275 G N 0.285 109.077 108.800 -0.013 0.000 2.642 275 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.231 275 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.231 275 G C -0.044 174.875 174.900 0.033 0.000 1.338 275 G CA -0.297 44.809 45.100 0.009 0.000 0.883 275 G HN 0.377 nan 8.290 nan 0.000 0.570 276 S N -0.702 115.028 115.700 0.049 0.000 2.568 276 S HA 0.431 4.895 4.470 -0.009 0.000 0.282 276 S C 2.007 176.649 174.600 0.070 0.000 1.338 276 S CA 1.208 59.436 58.200 0.047 0.000 1.045 276 S CB 0.603 63.830 63.200 0.046 0.000 0.873 276 S HN 2.051 nan 8.310 nan 0.000 0.516 277 T N 0.956 115.544 114.554 0.057 0.000 3.100 277 T HA 0.119 4.463 4.350 -0.009 0.000 0.253 277 T C 0.626 175.370 174.700 0.074 0.000 1.118 277 T CA 0.069 62.208 62.100 0.066 0.000 1.058 277 T CB -0.500 68.397 68.868 0.047 0.000 0.953 277 T HN 0.521 nan 8.240 nan 0.000 0.515 278 T N 2.991 117.586 114.554 0.067 0.000 2.799 278 T HA 0.141 4.485 4.350 -0.009 0.000 0.296 278 T C -0.230 174.531 174.700 0.102 0.000 0.947 278 T CA -0.220 61.923 62.100 0.072 0.000 1.141 278 T CB 0.096 68.994 68.868 0.050 0.000 0.891 278 T HN 0.511 nan 8.240 nan 0.000 0.533 279 H N 3.299 122.391 119.070 0.037 0.000 2.848 279 H HA 0.268 4.819 4.556 -0.009 0.000 0.317 279 H C -0.019 175.383 175.328 0.123 0.000 1.046 279 H CA 0.280 56.365 56.048 0.062 0.000 1.470 279 H CB 0.316 30.093 29.762 0.025 0.000 1.483 279 H HN 0.422 nan 8.280 nan 0.000 0.548 280 K N 4.145 124.274 120.400 -0.453 0.000 2.244 280 K HA 0.258 4.573 4.320 -0.009 0.000 0.260 280 K C -0.873 175.395 176.600 -0.554 0.000 0.951 280 K CA -0.934 55.152 56.287 -0.335 0.000 0.826 280 K CB 1.742 34.095 32.500 -0.246 0.000 1.108 280 K HN 0.493 nan 8.250 nan 0.000 0.433 281 Q N 2.065 121.635 119.800 -0.384 0.000 2.337 281 Q HA 0.420 4.754 4.340 -0.009 0.000 0.270 281 Q C -1.726 173.988 176.000 -0.475 0.000 1.043 281 Q CA -0.746 54.823 55.803 -0.390 0.000 0.794 281 Q CB 1.954 30.546 28.738 -0.242 0.000 1.281 281 Q HN 0.378 nan 8.270 nan 0.000 0.446 282 V N 5.079 124.715 119.914 -0.464 0.000 2.444 282 V HA 0.416 4.530 4.120 -0.009 0.000 0.294 282 V C -1.169 174.669 176.094 -0.426 0.000 1.022 282 V CA -0.686 61.370 62.300 -0.407 0.000 0.850 282 V CB 0.957 32.608 31.823 -0.287 0.000 0.992 282 V HN 0.722 nan 8.190 nan 0.000 0.426 283 Y N 4.728 124.846 120.300 -0.303 0.000 2.326 283 Y HA 0.494 5.039 4.550 -0.009 0.000 0.337 283 Y C 0.377 176.318 175.900 0.069 0.000 1.023 283 Y CA -0.819 57.210 58.100 -0.119 0.000 1.143 283 Y CB 1.343 39.638 38.460 -0.275 0.000 1.183 283 Y HN 0.446 nan 8.280 nan 0.000 0.485 284 L N 5.918 127.331 121.223 0.318 0.000 2.302 284 L HA 0.105 4.439 4.340 -0.009 0.000 0.285 284 L C 0.197 177.291 176.870 0.374 0.000 1.090 284 L CA -0.414 54.589 54.840 0.272 0.000 0.866 284 L CB -0.142 42.026 42.059 0.182 0.000 1.244 284 L HN 0.793 nan 8.230 nan 0.000 0.435 285 Y N 1.067 121.528 120.300 0.268 0.000 2.458 285 Y HA 0.592 5.136 4.550 -0.010 0.000 0.256 285 Y C 0.653 176.692 175.900 0.232 0.000 1.159 285 Y CA -0.669 57.618 58.100 0.312 0.000 1.261 285 Y CB 0.334 38.978 38.460 0.307 0.000 1.119 285 Y HN 0.303 nan 8.280 nan 0.000 0.524 286 G N -0.756 107.843 108.800 -0.335 0.000 2.733 286 G HA2 0.480 4.435 3.960 -0.009 0.000 0.288 286 G HA3 0.480 4.435 3.960 -0.009 0.000 0.288 286 G C -0.590 174.253 174.900 -0.096 0.000 1.373 286 G CA -0.840 44.092 45.100 -0.279 0.000 0.895 286 G HN 0.371 nan 8.290 nan 0.000 0.479 287 G N -0.383 108.385 108.800 -0.053 0.000 4.885 287 G HA2 0.386 4.341 3.960 -0.009 0.000 0.263 287 G HA3 0.386 4.341 3.960 -0.009 0.000 0.263 287 G C 1.007 175.902 174.900 -0.007 0.000 1.168 287 G CA -0.282 44.813 45.100 -0.008 0.000 0.906 287 G HN 0.432 nan 8.290 nan 0.000 0.575 288 L N -0.570 120.636 121.223 -0.029 0.000 2.079 288 L HA 0.007 4.341 4.340 -0.009 0.000 0.210 288 L C 1.005 177.873 176.870 -0.004 0.000 1.081 288 L CA 0.906 55.737 54.840 -0.014 0.000 0.752 288 L CB 0.070 42.114 42.059 -0.026 0.000 0.896 288 L HN 0.200 nan 8.230 nan 0.000 0.433 289 D N -0.139 120.258 120.400 -0.004 0.000 2.396 289 D HA 0.042 4.677 4.640 -0.009 0.000 0.225 289 D C 1.025 177.333 176.300 0.013 0.000 1.121 289 D CA -0.062 53.939 54.000 0.002 0.000 0.853 289 D CB 1.308 42.109 40.800 0.001 0.000 1.043 289 D HN 0.068 nan 8.370 nan 0.000 0.500 290 T N 0.007 114.568 114.554 0.013 0.000 3.129 290 T HA 0.054 4.398 4.350 -0.009 0.000 0.251 290 T C 1.036 175.748 174.700 0.021 0.000 1.117 290 T CA -0.229 61.882 62.100 0.019 0.000 1.034 290 T CB -0.266 68.613 68.868 0.017 0.000 0.968 290 T HN 0.278 nan 8.240 nan 0.000 0.526 291 S N 1.686 117.397 115.700 0.019 0.000 2.608 291 S HA 0.426 4.891 4.470 -0.009 0.000 0.261 291 S C -2.701 171.917 174.600 0.030 0.000 1.314 291 S CA -1.273 56.939 58.200 0.020 0.000 0.992 291 S CB 0.004 63.213 63.200 0.016 0.000 0.935 291 S HN 0.115 nan 8.310 nan 0.000 0.564 292 P HA 0.146 nan 4.420 nan 0.000 0.266 292 P C -0.428 176.903 177.300 0.052 0.000 1.195 292 P CA 0.039 63.160 63.100 0.036 0.000 0.768 292 P CB -0.012 31.700 31.700 0.020 0.000 0.838 293 T N 3.562 118.163 114.554 0.077 0.000 2.851 293 T HA 0.214 4.558 4.350 -0.009 0.000 0.298 293 T C -0.037 174.724 174.700 0.103 0.000 0.977 293 T CA -0.114 62.063 62.100 0.127 0.000 1.126 293 T CB 0.042 69.024 68.868 0.190 0.000 0.916 293 T HN 0.391 nan 8.240 nan 0.000 0.529 294 E N 2.648 122.930 120.200 0.137 0.000 2.290 294 E HA 0.561 4.906 4.350 -0.009 0.000 0.274 294 E C -1.185 175.526 176.600 0.184 0.000 0.889 294 E CA -0.847 55.579 56.400 0.043 0.000 0.760 294 E CB 2.127 31.838 29.700 0.018 0.000 1.206 294 E HN 0.627 nan 8.360 nan 0.000 0.419 295 F N -0.821 119.140 119.950 0.017 0.000 2.665 295 F HA 0.495 5.016 4.527 -0.010 0.000 0.308 295 F C -0.877 174.910 175.800 -0.020 0.000 1.112 295 F CA -1.241 56.769 58.000 0.017 0.000 0.972 295 F CB 1.040 40.066 39.000 0.043 0.000 1.295 295 F HN 0.089 nan 8.300 nan 0.000 0.440 296 N N 1.376 120.171 118.700 0.160 0.000 2.529 296 N HA 0.322 5.056 4.740 -0.009 0.000 0.278 296 N C -0.569 174.899 175.510 -0.070 0.000 1.146 296 N CA -0.518 52.539 53.050 0.011 0.000 0.980 296 N CB 1.538 40.017 38.487 -0.014 0.000 1.124 296 N HN 0.662 nan 8.380 nan 0.000 0.458 297 R N 1.704 122.023 120.500 -0.301 0.000 4.231 297 R HA 0.227 4.562 4.340 -0.009 0.000 0.250 297 R C -0.272 175.489 176.300 -0.898 0.000 1.600 297 R CA -0.212 55.362 56.100 -0.876 0.000 1.523 297 R CB -0.149 29.850 30.300 -0.501 0.000 1.422 297 R HN 0.313 nan 8.270 nan 0.000 0.759 298 N N 1.529 119.795 118.700 -0.724 0.000 2.558 298 N HA 0.050 4.785 4.740 -0.009 0.000 0.281 298 N C -0.612 174.774 175.510 -0.207 0.000 1.219 298 N CA 0.103 52.952 53.050 -0.334 0.000 0.942 298 N CB 0.477 38.887 38.487 -0.129 0.000 1.241 298 N HN 0.380 nan 8.380 nan 0.000 0.511 299 F N -2.109 117.777 119.950 -0.106 0.000 2.837 299 F HA 0.522 5.043 4.527 -0.009 0.000 0.328 299 F C 0.817 176.605 175.800 -0.020 0.000 1.173 299 F CA -1.058 56.881 58.000 -0.102 0.000 1.160 299 F CB -0.117 38.766 39.000 -0.196 0.000 1.115 299 F HN 0.011 nan 8.300 nan 0.000 0.512 303 W N 0.525 121.818 121.300 -0.012 0.000 3.137 303 W HA 0.805 5.459 4.660 -0.009 0.000 0.324 303 W C -0.321 176.153 176.519 -0.075 0.000 1.253 303 W CA -0.741 56.455 57.345 -0.248 0.000 1.183 303 W CB 0.954 30.323 29.460 -0.152 0.000 1.424 303 W HN 1.086 nan 8.180 nan 0.000 0.566 307 G N -1.724 107.273 108.800 0.328 0.000 2.539 307 G HA2 0.485 4.440 3.960 -0.009 0.000 0.258 307 G HA3 0.485 4.440 3.960 -0.009 0.000 0.258 307 G C -1.307 173.873 174.900 0.466 0.000 1.202 307 G CA -0.312 45.002 45.100 0.358 0.000 0.851 307 G HN 0.971 nan 8.290 nan 0.000 0.556 308 W N 1.395 122.828 121.300 0.223 0.000 3.211 308 W HA 0.622 5.277 4.660 -0.009 0.000 0.335 308 W C -1.557 175.059 176.519 0.162 0.000 1.113 308 W CA -0.797 56.613 57.345 0.109 0.000 1.235 308 W CB 1.441 30.907 29.460 0.010 0.000 1.365 308 W HN 0.402 nan 8.180 nan 0.000 0.476 309 L N 6.465 127.605 121.223 -0.138 0.000 2.381 309 L HA 0.333 4.668 4.340 -0.009 0.000 0.268 309 L C 0.801 177.404 176.870 -0.445 0.000 0.997 309 L CA -0.986 53.821 54.840 -0.055 0.000 0.818 309 L CB 2.131 44.203 42.059 0.021 0.000 1.310 309 L HN 0.604 nan 8.230 nan 0.000 0.416 310 L N 1.984 123.208 121.223 0.001 0.000 2.017 310 L HA -0.137 4.197 4.340 -0.009 0.000 0.208 310 L C 1.822 178.739 176.870 0.079 0.000 1.073 310 L CA 2.204 57.084 54.840 0.067 0.000 0.745 310 L CB -0.387 41.884 42.059 0.354 0.000 0.894 310 L HN 0.510 nan 8.230 nan 0.000 0.432 311 F N 0.000 119.925 119.950 -0.042 0.000 2.113 311 F HA -0.023 4.498 4.527 -0.010 0.000 0.297 311 F C -0.172 175.577 175.800 -0.084 0.000 1.103 311 F CA 1.304 59.281 58.000 -0.038 0.000 1.248 311 F CB -2.222 36.758 39.000 -0.033 0.000 0.999 311 F HN 0.163 nan 8.300 nan 0.000 0.475 312 P HA -0.236 nan 4.420 nan 0.000 0.216 312 P C 1.752 178.974 177.300 -0.129 0.000 1.150 312 P CA 1.415 64.482 63.100 -0.055 0.000 0.843 312 P CB -0.306 31.343 31.700 -0.085 0.000 0.787 313 F N 0.275 120.009 119.950 -0.359 0.000 2.102 313 F HA -0.149 4.372 4.527 -0.009 0.000 0.298 313 F C 1.925 177.616 175.800 -0.180 0.000 1.105 313 F CA 1.432 59.226 58.000 -0.344 0.000 1.239 313 F CB -0.958 37.690 39.000 -0.587 0.000 0.991 313 F HN -0.268 nan 8.300 nan 0.000 0.474 314 L N 0.353 121.371 121.223 -0.342 0.000 2.083 314 L HA -0.239 4.095 4.340 -0.009 0.000 0.209 314 L C 3.059 179.732 176.870 -0.328 0.000 1.083 314 L CA 1.621 56.224 54.840 -0.393 0.000 0.752 314 L CB -1.656 40.242 42.059 -0.268 0.000 0.899 314 L HN 0.421 nan 8.230 nan 0.000 0.433 315 Q N 0.575 120.236 119.800 -0.232 0.000 2.119 315 Q HA -0.254 4.081 4.340 -0.009 0.000 0.201 315 Q C 2.211 178.105 176.000 -0.178 0.000 0.972 315 Q CA 1.935 57.644 55.803 -0.156 0.000 0.847 315 Q CB -0.543 28.145 28.738 -0.085 0.000 0.903 315 Q HN 0.468 nan 8.270 nan 0.000 0.433 316 K N 0.121 120.382 120.400 -0.230 0.000 2.057 316 K HA -0.008 4.306 4.320 -0.009 0.000 0.206 316 K C 2.145 178.605 176.600 -0.234 0.000 1.050 316 K CA 1.419 57.584 56.287 -0.203 0.000 0.935 316 K CB -0.272 32.117 32.500 -0.185 0.000 0.715 316 K HN 0.729 nan 8.250 nan 0.000 0.439 317 I N -2.759 117.582 120.570 -0.380 0.000 2.928 317 I HA 0.183 4.347 4.170 -0.009 0.000 0.266 317 I C 0.745 176.745 176.117 -0.196 0.000 1.234 317 I CA 0.398 61.512 61.300 -0.310 0.000 1.483 317 I CB -0.360 37.370 38.000 -0.449 0.000 1.097 317 I HN 0.158 nan 8.210 nan 0.000 0.455 318 G N 1.633 110.320 108.800 -0.188 0.000 2.730 318 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.686 318 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.686 318 G C 0.283 175.114 174.900 -0.115 0.000 1.343 318 G CA -0.216 44.809 45.100 -0.125 0.000 0.826 318 G HN 0.238 nan 8.290 nan 0.000 0.582 319 R N 0.254 120.704 120.500 -0.083 0.000 2.090 319 R HA -0.018 4.317 4.340 -0.009 0.000 0.228 319 R C 2.563 178.829 176.300 -0.057 0.000 1.110 319 R CA 1.620 57.679 56.100 -0.068 0.000 0.973 319 R CB -0.761 29.510 30.300 -0.049 0.000 0.869 319 R HN 0.718 nan 8.270 nan 0.000 0.440 320 E N 1.238 121.407 120.200 -0.051 0.000 2.051 320 E HA -0.203 4.141 4.350 -0.009 0.000 0.192 320 E C 1.994 178.568 176.600 -0.043 0.000 0.991 320 E CA 1.565 57.941 56.400 -0.040 0.000 0.799 320 E CB -0.137 29.543 29.700 -0.034 0.000 0.748 320 E HN 0.288 nan 8.360 nan 0.000 0.449 321 R N 0.439 120.905 120.500 -0.055 0.000 2.073 321 R HA 0.205 4.540 4.340 -0.009 0.000 0.229 321 R C 2.354 178.621 176.300 -0.055 0.000 1.120 321 R CA 1.873 57.943 56.100 -0.051 0.000 0.967 321 R CB -1.184 29.079 30.300 -0.061 0.000 0.862 321 R HN 0.353 nan 8.270 nan 0.000 0.436 322 A N 0.474 123.244 122.820 -0.083 0.000 1.917 322 A HA -0.268 4.047 4.320 -0.009 0.000 0.219 322 A C 2.080 179.632 177.584 -0.053 0.000 1.182 322 A CA 2.059 54.051 52.037 -0.075 0.000 0.633 322 A CB -1.006 17.931 19.000 -0.105 0.000 0.819 322 A HN 0.599 nan 8.150 nan 0.000 0.448 323 N N -0.241 118.431 118.700 -0.047 0.000 2.166 323 N HA -0.044 4.690 4.740 -0.009 0.000 0.186 323 N C 1.709 177.192 175.510 -0.044 0.000 1.019 323 N CA 1.646 54.672 53.050 -0.041 0.000 0.856 323 N CB -0.305 38.163 38.487 -0.031 0.000 0.993 323 N HN 0.373 nan 8.380 nan 0.000 0.426 324 A N 0.519 123.317 122.820 -0.036 0.000 1.933 324 A HA -0.062 4.252 4.320 -0.009 0.000 0.218 324 A C 2.187 179.750 177.584 -0.034 0.000 1.175 324 A CA 0.977 52.997 52.037 -0.028 0.000 0.628 324 A CB -0.726 18.265 19.000 -0.015 0.000 0.814 324 A HN 0.365 nan 8.150 nan 0.000 0.444 325 L N -0.814 120.388 121.223 -0.035 0.000 2.027 325 L HA -0.194 4.141 4.340 -0.009 0.000 0.206 325 L C 2.564 179.358 176.870 -0.128 0.000 1.074 325 L CA 1.733 56.544 54.840 -0.050 0.000 0.745 325 L CB -0.571 41.482 42.059 -0.010 0.000 0.898 325 L HN 0.351 nan 8.230 nan 0.000 0.433 326 K N -0.045 120.276 120.400 -0.131 0.000 2.103 326 K HA -0.214 4.101 4.320 -0.009 0.000 0.207 326 K C 2.161 178.654 176.600 -0.179 0.000 1.048 326 K CA 1.393 57.560 56.287 -0.200 0.000 0.930 326 K CB -0.144 32.257 32.500 -0.165 0.000 0.716 326 K HN 0.409 nan 8.250 nan 0.000 0.444 327 Q N 0.181 119.915 119.800 -0.109 0.000 2.124 327 Q HA -0.177 4.157 4.340 -0.009 0.000 0.202 327 Q C 2.211 178.170 176.000 -0.069 0.000 0.977 327 Q CA 1.289 57.045 55.803 -0.078 0.000 0.850 327 Q CB -0.122 28.589 28.738 -0.045 0.000 0.901 327 Q HN 0.252 nan 8.270 nan 0.000 0.429 328 R N 0.457 120.919 120.500 -0.064 0.000 2.092 328 R HA -0.123 4.211 4.340 -0.009 0.000 0.231 328 R C 2.085 178.356 176.300 -0.049 0.000 1.119 328 R CA 1.044 57.137 56.100 -0.011 0.000 0.970 328 R CB -0.086 30.239 30.300 0.041 0.000 0.864 328 R HN 0.072 nan 8.270 nan 0.000 0.440 329 V N 0.361 120.093 119.914 -0.303 0.000 2.287 329 V HA -0.241 3.873 4.120 -0.009 0.000 0.248 329 V C 2.372 178.344 176.094 -0.204 0.000 1.053 329 V CA 1.750 63.705 62.300 -0.575 0.000 1.027 329 V CB -0.312 31.062 31.823 -0.747 0.000 0.646 329 V HN 0.209 nan 8.190 nan 0.000 0.447 330 V N 0.294 120.111 119.914 -0.161 0.000 2.332 330 V HA -0.270 3.845 4.120 -0.009 0.000 0.248 330 V C 2.680 178.764 176.094 -0.016 0.000 1.055 330 V CA 2.066 64.315 62.300 -0.085 0.000 1.038 330 V CB -1.089 30.683 31.823 -0.086 0.000 0.651 330 V HN 0.576 nan 8.190 nan 0.000 0.450 331 A N -0.711 122.111 122.820 0.002 0.000 2.015 331 A HA -0.154 4.160 4.320 -0.009 0.000 0.219 331 A C 1.747 179.372 177.584 0.068 0.000 1.163 331 A CA 1.534 53.590 52.037 0.031 0.000 0.646 331 A CB -0.234 18.785 19.000 0.031 0.000 0.806 331 A HN 0.661 nan 8.150 nan 0.000 0.448 332 E N -1.103 119.180 120.200 0.139 0.000 2.995 332 E HA 0.203 4.547 4.350 -0.009 0.000 0.203 332 E C 0.718 177.462 176.600 0.240 0.000 0.980 332 E CA -0.373 56.135 56.400 0.180 0.000 1.172 332 E CB 0.417 30.247 29.700 0.217 0.000 1.088 332 E HN 0.357 nan 8.360 nan 0.000 0.463 333 L N 1.049 122.363 121.223 0.153 0.000 2.046 333 L HA -0.134 4.201 4.340 -0.009 0.000 0.208 333 L C 1.513 178.454 176.870 0.119 0.000 1.077 333 L CA 2.010 56.930 54.840 0.133 0.000 0.747 333 L CB 0.117 42.205 42.059 0.048 0.000 0.896 333 L HN -0.052 nan 8.230 nan 0.000 0.432 334 K N -1.818 118.627 120.400 0.075 0.000 2.358 334 K HA 0.104 4.418 4.320 -0.009 0.000 0.197 334 K C 1.211 177.827 176.600 0.026 0.000 1.025 334 K CA 0.720 57.037 56.287 0.050 0.000 1.104 334 K CB 0.315 32.837 32.500 0.037 0.000 0.855 334 K HN 0.580 nan 8.250 nan 0.000 0.531 335 T N -3.052 111.512 114.554 0.017 0.000 3.422 335 T HA 0.001 4.346 4.350 -0.009 0.000 0.192 335 T C 1.948 176.589 174.700 -0.098 0.000 0.857 335 T CA 0.346 62.428 62.100 -0.031 0.000 1.400 335 T CB -0.532 68.318 68.868 -0.030 0.000 1.864 335 T HN -0.197 nan 8.240 nan 0.000 0.415 336 T N 1.737 116.177 114.554 -0.190 0.000 2.737 336 T HA 0.003 4.347 4.350 -0.009 0.000 0.269 336 T C 0.861 175.199 174.700 -0.602 0.000 1.040 336 T CA 1.443 63.258 62.100 -0.474 0.000 1.142 336 T CB -0.549 67.863 68.868 -0.761 0.000 0.861 336 T HN 0.389 nan 8.240 nan 0.000 0.456 337 F N 1.171 121.102 119.950 -0.031 0.000 2.647 337 F HA 0.573 5.095 4.527 -0.009 0.000 0.300 337 F C 1.129 176.915 175.800 -0.024 0.000 1.106 337 F CA -1.401 56.580 58.000 -0.032 0.000 1.313 337 F CB -0.524 38.453 39.000 -0.039 0.000 1.007 337 F HN 0.027 nan 8.300 nan 0.000 0.536 338 A N 0.228 123.083 122.820 0.059 0.000 2.531 338 A HA 0.430 4.745 4.320 -0.009 0.000 0.236 338 A C 0.512 178.100 177.584 0.006 0.000 1.062 338 A CA 0.242 52.300 52.037 0.036 0.000 0.760 338 A CB 0.046 19.049 19.000 0.006 0.000 0.995 338 A HN 0.191 nan 8.150 nan 0.000 0.501 339 S N 0.407 116.083 115.700 -0.041 0.000 2.500 339 S HA 0.464 4.929 4.470 -0.009 0.000 0.301 339 S C -0.607 173.766 174.600 -0.377 0.000 1.092 339 S CA -0.429 57.651 58.200 -0.201 0.000 1.030 339 S CB 1.020 64.051 63.200 -0.281 0.000 1.031 339 S HN 0.853 nan 8.310 nan 0.000 0.483 340 H N 1.934 120.747 119.070 -0.428 0.000 2.473 340 H HA 0.552 5.102 4.556 -0.009 0.000 0.327 340 H C -1.637 173.358 175.328 -0.555 0.000 1.105 340 H CA -0.236 55.589 56.048 -0.372 0.000 1.280 340 H CB 0.329 30.001 29.762 -0.151 0.000 1.450 340 H HN 0.536 nan 8.280 nan 0.000 0.492 341 Y N 1.861 121.789 120.300 -0.621 0.000 2.429 341 Y HA 0.184 4.729 4.550 -0.009 0.000 0.342 341 Y C 1.366 176.845 175.900 -0.701 0.000 1.004 341 Y CA -0.495 57.325 58.100 -0.467 0.000 1.075 341 Y CB 2.196 40.515 38.460 -0.235 0.000 1.214 341 Y HN 0.771 nan 8.280 nan 0.000 0.455 342 S N 0.487 116.077 115.700 -0.183 0.000 2.501 342 S HA 0.171 4.635 4.470 -0.009 0.000 0.220 342 S C 0.286 174.776 174.600 -0.183 0.000 0.997 342 S CA 0.241 58.391 58.200 -0.083 0.000 0.919 342 S CB 0.215 63.504 63.200 0.148 0.000 0.778 342 S HN 0.658 nan 8.310 nan 0.000 0.523 343 K N 0.423 120.609 120.400 -0.357 0.000 2.557 343 K HA 0.293 4.608 4.320 -0.009 0.000 0.261 343 K C -2.154 174.183 176.600 -0.440 0.000 0.932 343 K CA -0.381 55.606 56.287 -0.501 0.000 0.829 343 K CB 2.001 33.938 32.500 -0.940 0.000 1.358 343 K HN 0.200 nan 8.250 nan 0.000 0.430 344 E N 5.146 125.166 120.200 -0.300 0.000 2.151 344 E HA 0.406 4.750 4.350 -0.009 0.000 0.275 344 E C -0.792 175.683 176.600 -0.208 0.000 0.936 344 E CA -0.749 55.500 56.400 -0.252 0.000 0.777 344 E CB 0.851 30.436 29.700 -0.191 0.000 1.108 344 E HN 0.520 nan 8.360 nan 0.000 0.401 345 I N 0.842 121.301 120.570 -0.186 0.000 2.846 345 I HA 0.550 4.715 4.170 -0.009 0.000 0.307 345 I C 0.111 176.164 176.117 -0.107 0.000 1.053 345 I CA -1.031 60.201 61.300 -0.113 0.000 1.050 345 I CB 1.958 39.935 38.000 -0.038 0.000 1.239 345 I HN 0.473 nan 8.210 nan 0.000 0.439 346 S N 3.246 118.904 115.700 -0.070 0.000 2.608 346 S HA 0.189 4.654 4.470 -0.009 0.000 0.261 346 S C 0.867 175.423 174.600 -0.073 0.000 1.314 346 S CA -0.569 57.591 58.200 -0.067 0.000 0.992 346 S CB 1.230 64.406 63.200 -0.039 0.000 0.935 346 S HN 0.747 nan 8.310 nan 0.000 0.564 347 L N 1.463 122.644 121.223 -0.070 0.000 2.012 347 L HA 0.014 4.348 4.340 -0.009 0.000 0.210 347 L C 2.783 179.637 176.870 -0.027 0.000 1.073 347 L CA 2.417 57.218 54.840 -0.065 0.000 0.748 347 L CB -1.614 40.420 42.059 -0.042 0.000 0.891 347 L HN 0.966 nan 8.230 nan 0.000 0.431 348 A N -1.171 121.644 122.820 -0.008 0.000 1.933 348 A HA -0.235 4.079 4.320 -0.009 0.000 0.218 348 A C 2.151 179.755 177.584 0.034 0.000 1.175 348 A CA 1.802 53.847 52.037 0.015 0.000 0.628 348 A CB -0.579 18.429 19.000 0.014 0.000 0.814 348 A HN 0.590 nan 8.150 nan 0.000 0.444 349 E N -0.287 119.931 120.200 0.030 0.000 2.268 349 E HA -0.065 4.279 4.350 -0.009 0.000 0.195 349 E C 1.755 178.432 176.600 0.128 0.000 0.995 349 E CA 0.787 57.229 56.400 0.070 0.000 0.836 349 E CB -0.183 29.552 29.700 0.058 0.000 0.763 349 E HN 0.442 nan 8.360 nan 0.000 0.491 350 V N 1.180 121.140 119.914 0.077 0.000 2.469 350 V HA -0.229 3.885 4.120 -0.009 0.000 0.251 350 V C 1.869 178.109 176.094 0.244 0.000 1.064 350 V CA 1.389 63.761 62.300 0.121 0.000 1.066 350 V CB -0.324 31.456 31.823 -0.072 0.000 0.667 350 V HN 0.335 nan 8.190 nan 0.000 0.461 351 L N -0.250 121.064 121.223 0.152 0.000 2.653 351 L HA 0.251 4.586 4.340 -0.009 0.000 0.231 351 L C 0.585 177.521 176.870 0.111 0.000 1.153 351 L CA -0.086 54.841 54.840 0.145 0.000 0.933 351 L CB -0.051 42.069 42.059 0.102 0.000 1.175 351 L HN 0.266 nan 8.230 nan 0.000 0.473 352 D N 0.930 121.398 120.400 0.114 0.000 2.317 352 D HA 0.083 4.717 4.640 -0.009 0.000 0.252 352 D C 1.114 177.440 176.300 0.043 0.000 1.174 352 D CA -0.058 53.987 54.000 0.075 0.000 0.866 352 D CB 1.661 42.512 40.800 0.085 0.000 1.127 352 D HN 0.087 nan 8.370 nan 0.000 0.467 353 L N 2.610 123.836 121.223 0.005 0.000 2.191 353 L HA -0.113 4.222 4.340 -0.009 0.000 0.212 353 L C 1.053 177.880 176.870 -0.072 0.000 1.103 353 L CA 0.623 55.434 54.840 -0.049 0.000 0.769 353 L CB -0.243 41.787 42.059 -0.048 0.000 0.908 353 L HN 0.370 nan 8.230 nan 0.000 0.438 357 A N 1.058 123.659 122.820 -0.365 0.000 1.986 357 A HA -0.144 4.171 4.320 -0.009 0.000 0.220 357 A C 2.113 179.562 177.584 -0.225 0.000 1.171 357 A CA 2.572 54.457 52.037 -0.252 0.000 0.640 357 A CB -0.596 18.313 19.000 -0.150 0.000 0.811 357 A HN 0.273 nan 8.150 nan 0.000 0.451 358 V N -0.984 118.786 119.914 -0.240 0.000 2.374 358 V HA -0.174 3.940 4.120 -0.009 0.000 0.241 358 V C 2.448 178.395 176.094 -0.245 0.000 1.034 358 V CA 1.628 63.819 62.300 -0.182 0.000 1.037 358 V CB -1.331 30.446 31.823 -0.077 0.000 0.682 358 V HN 0.810 nan 8.190 nan 0.000 0.463 359 Y N 0.991 121.005 120.300 -0.477 0.000 2.352 359 Y HA -0.017 4.527 4.550 -0.009 0.000 0.292 359 Y C 1.933 177.752 175.900 -0.136 0.000 1.136 359 Y CA 1.352 59.177 58.100 -0.458 0.000 1.227 359 Y CB -1.070 36.958 38.460 -0.720 0.000 0.991 359 Y HN 0.281 nan 8.280 nan 0.000 0.545 360 N N 0.953 119.548 118.700 -0.174 0.000 2.571 360 N HA -0.075 4.659 4.740 -0.009 0.000 0.189 360 N C 1.013 176.510 175.510 -0.021 0.000 1.154 360 N CA 0.530 53.561 53.050 -0.031 0.000 0.907 360 N CB -0.203 38.165 38.487 -0.198 0.000 0.977 360 N HN 0.529 nan 8.380 nan 0.000 0.449 361 K N 0.071 120.450 120.400 -0.036 0.000 2.366 361 K HA 0.062 4.377 4.320 -0.009 0.000 0.198 361 K C -0.014 176.601 176.600 0.025 0.000 1.044 361 K CA 0.134 56.413 56.287 -0.014 0.000 0.973 361 K CB 0.183 32.673 32.500 -0.017 0.000 0.767 361 K HN 0.004 nan 8.250 nan 0.000 0.475 362 R N -0.232 120.303 120.500 0.059 0.000 3.405 362 R HA -0.194 4.140 4.340 -0.009 0.000 0.258 362 R C -0.454 175.882 176.300 0.061 0.000 1.030 362 R CA 0.623 56.768 56.100 0.076 0.000 0.691 362 R CB -2.634 27.709 30.300 0.072 0.000 1.093 362 R HN 0.282 nan 8.270 nan 0.000 0.448 363 A N 0.062 122.919 122.820 0.061 0.000 2.340 363 A HA 0.491 4.805 4.320 -0.009 0.000 0.268 363 A C 0.503 178.132 177.584 0.076 0.000 1.100 363 A CA -0.231 51.839 52.037 0.055 0.000 0.803 363 A CB 0.557 19.587 19.000 0.050 0.000 1.043 363 A HN 0.263 nan 8.150 nan 0.000 0.488 364 T N 1.526 116.115 114.554 0.059 0.000 2.849 364 T HA 0.349 4.694 4.350 -0.009 0.000 0.289 364 T C 1.462 176.216 174.700 0.090 0.000 1.010 364 T CA 1.617 63.756 62.100 0.064 0.000 1.161 364 T CB 0.038 68.928 68.868 0.036 0.000 0.989 364 T HN 2.055 nan 8.240 nan 0.000 0.523 365 G N 3.375 112.248 108.800 0.122 0.000 2.179 365 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.257 365 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.257 365 G C 0.137 175.197 174.900 0.265 0.000 1.010 365 G CA 0.254 45.477 45.100 0.204 0.000 0.736 365 G HN 0.812 nan 8.290 nan 0.000 0.513 366 E N -0.430 119.901 120.200 0.219 0.000 3.385 366 E HA 0.158 4.502 4.350 -0.009 0.000 0.206 366 E C 0.358 177.138 176.600 0.300 0.000 0.997 366 E CA -0.457 56.099 56.400 0.260 0.000 1.278 366 E CB 0.656 30.480 29.700 0.205 0.000 1.165 366 E HN 0.422 nan 8.360 nan 0.000 0.452 367 K N 1.131 121.698 120.400 0.280 0.000 2.276 367 K HA 0.184 4.499 4.320 -0.009 0.000 0.283 367 K C -0.990 175.888 176.600 0.464 0.000 1.044 367 K CA -0.285 56.194 56.287 0.321 0.000 0.944 367 K CB 0.562 33.216 32.500 0.256 0.000 1.012 367 K HN -0.051 nan 8.250 nan 0.000 0.472 368 Y N 2.999 123.362 120.300 0.105 0.000 2.334 368 Y HA 0.327 4.871 4.550 -0.010 0.000 0.328 368 Y C -0.155 175.667 175.900 -0.129 0.000 1.130 368 Y CA -1.060 57.032 58.100 -0.014 0.000 1.163 368 Y CB 1.263 39.658 38.460 -0.108 0.000 1.207 368 Y HN 0.450 nan 8.280 nan 0.000 0.471 369 L N 4.511 125.611 121.223 -0.204 0.000 2.322 369 L HA 0.599 4.934 4.340 -0.009 0.000 0.281 369 L C -0.998 175.681 176.870 -0.317 0.000 1.014 369 L CA -0.409 54.161 54.840 -0.449 0.000 0.815 369 L CB 0.768 42.329 42.059 -0.829 0.000 1.247 369 L HN 0.470 nan 8.230 nan 0.000 0.421 370 I N 4.485 124.872 120.570 -0.304 0.000 2.353 370 I HA 0.328 4.492 4.170 -0.009 0.000 0.293 370 I C -0.197 175.792 176.117 -0.213 0.000 0.992 370 I CA -0.429 60.704 61.300 -0.279 0.000 1.268 370 I CB 1.279 39.036 38.000 -0.406 0.000 1.387 370 I HN 0.587 nan 8.210 nan 0.000 0.478 371 N N 8.337 126.932 118.700 -0.174 0.000 2.558 371 N HA 0.327 5.062 4.740 -0.009 0.000 0.242 371 N C -2.160 173.279 175.510 -0.118 0.000 0.979 371 N CA -2.447 50.522 53.050 -0.136 0.000 0.931 371 N CB 1.612 40.027 38.487 -0.120 0.000 1.122 371 N HN 0.164 nan 8.380 nan 0.000 0.508 372 P HA -0.024 nan 4.420 nan 0.000 0.219 372 P C 0.419 177.660 177.300 -0.097 0.000 1.146 372 P CA 1.034 64.076 63.100 -0.097 0.000 0.808 372 P CB 0.360 32.007 31.700 -0.087 0.000 0.779 373 N N -1.009 117.623 118.700 -0.114 0.000 2.280 373 N HA -0.007 4.728 4.740 -0.009 0.000 0.192 373 N C 0.561 176.031 175.510 -0.066 0.000 1.109 373 N CA 0.062 53.052 53.050 -0.101 0.000 0.855 373 N CB 0.089 38.493 38.487 -0.139 0.000 0.974 373 N HN 0.216 nan 8.380 nan 0.000 0.482 374 K N 0.521 120.881 120.400 -0.068 0.000 2.472 374 K HA 0.048 4.362 4.320 -0.009 0.000 0.280 374 K C 1.040 177.618 176.600 -0.037 0.000 1.028 374 K CA 0.962 57.216 56.287 -0.054 0.000 1.045 374 K CB 0.123 32.584 32.500 -0.065 0.000 0.902 374 K HN 0.233 nan 8.250 nan 0.000 0.478 375 G N 3.123 111.907 108.800 -0.027 0.000 2.184 375 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.264 375 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.264 375 G C -0.094 174.802 174.900 -0.008 0.000 0.975 375 G CA 0.410 45.501 45.100 -0.016 0.000 0.642 375 G HN 0.487 nan 8.290 nan 0.000 0.536 376 L N 0.040 121.257 121.223 -0.009 0.000 2.330 376 L HA 0.830 5.164 4.340 -0.009 0.000 0.271 376 L C 0.915 177.793 176.870 0.013 0.000 1.013 376 L CA -0.690 54.152 54.840 0.003 0.000 0.816 376 L CB 1.809 43.869 42.059 0.001 0.000 1.287 376 L HN 0.250 nan 8.230 nan 0.000 0.435 377 A N 0.000 122.836 122.820 0.027 0.000 2.254 377 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 377 A CA 0.000 52.059 52.037 0.037 0.000 0.836 377 A CB 0.000 19.019 19.000 0.032 0.000 0.831 377 A HN 0.000 nan 8.150 nan 0.000 0.486