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 1wuu_1_D DATA FIRST_RESID 1 DATA SEQUENCE HAALRQPQVA ELLAEARRAF REEFGAEPEL AVSAPGRVNL IGEHTDYNQG DATA SEQUENCE LVLPXALELX TVLVGSPRKD GLVSLLTTSE GADEPQRLQF PLPTAQRSLE DATA SEQUENCE PGTPRWANYV KGVIQYYPAA PLPGFSAVVV SSVPLGGGLS SSASLEVATY DATA SEQUENCE TFLQQLCPDS GTIAARAQVC QQAEHSFAGX PCGIXDQFIS LXGQKGHALL DATA SEQUENCE IDCRSLETSL VPLSDPKLAV LITNSNVRHS XXSSEYPVRR RQCEEVARAL DATA SEQUENCE GKESLREVQL EELEAARDLV SKEGFRRARH VVGEIRRTAQ AAAALRRGDY DATA SEQUENCE RAFGRLXVES HRSLRDDYEV SCPELDQLVE AALAVPGVYG SRXTGGGFGG DATA SEQUENCE CTVTLLEASA APHAXRHIQE HYGGTATFYL SQAADGAKVL CL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.253 175.328 -0.125 0.000 0.993 1 H CA 0.000 55.976 56.048 -0.119 0.000 1.023 1 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 2 A N 1.227 124.086 122.820 0.065 0.000 2.320 2 A HA 0.889 5.209 4.320 0.000 0.000 0.334 2 A C 0.018 177.646 177.584 0.073 0.000 1.147 2 A CA 0.010 52.074 52.037 0.046 0.000 0.820 2 A CB 1.005 20.032 19.000 0.046 0.000 1.218 2 A HN 0.392 nan 8.150 nan 0.000 0.482 3 A N 0.778 123.627 122.820 0.048 0.000 2.312 3 A HA 0.635 4.955 4.320 0.000 0.000 0.328 3 A C -0.533 177.083 177.584 0.054 0.000 1.158 3 A CA -0.508 51.572 52.037 0.072 0.000 0.821 3 A CB 0.295 19.334 19.000 0.064 0.000 1.170 3 A HN 0.771 nan 8.150 nan 0.000 0.490 4 L N 1.732 122.966 121.223 0.018 0.000 2.410 4 L HA 0.402 4.742 4.340 0.000 0.000 0.273 4 L C 1.403 178.326 176.870 0.089 0.000 1.152 4 L CA 0.828 55.673 54.840 0.007 0.000 0.855 4 L CB 0.224 42.208 42.059 -0.125 0.000 1.129 4 L HN 0.853 nan 8.230 nan 0.000 0.463 5 R N 4.389 124.932 120.500 0.071 0.000 2.291 5 R HA 0.268 4.608 4.340 0.000 0.000 0.333 5 R C 0.029 176.385 176.300 0.093 0.000 1.082 5 R CA -0.414 55.731 56.100 0.075 0.000 0.948 5 R CB -1.065 29.264 30.300 0.049 0.000 1.009 5 R HN 0.726 nan 8.270 nan 0.000 0.460 6 Q N 3.874 123.740 119.800 0.110 0.000 2.286 6 Q HA 0.187 4.527 4.340 0.000 0.000 0.267 6 Q C -1.933 174.100 176.000 0.055 0.000 1.028 6 Q CA -1.657 54.203 55.803 0.095 0.000 0.901 6 Q CB 0.979 29.766 28.738 0.082 0.000 1.183 6 Q HN 0.559 nan 8.270 nan 0.000 0.392 7 P HA 0.002 nan 4.420 nan 0.000 0.275 7 P C -0.941 176.371 177.300 0.021 0.000 1.227 7 P CA -0.145 62.973 63.100 0.030 0.000 0.781 7 P CB 0.781 32.497 31.700 0.026 0.000 0.906 8 Q N 0.717 120.527 119.800 0.017 0.000 2.227 8 Q HA 0.198 4.538 4.340 0.000 0.000 0.245 8 Q C 1.452 177.458 176.000 0.009 0.000 0.926 8 Q CA -0.784 55.026 55.803 0.012 0.000 0.895 8 Q CB 0.879 29.625 28.738 0.012 0.000 1.230 8 Q HN 0.080 nan 8.270 nan 0.000 0.450 9 V N 1.556 121.473 119.914 0.005 0.000 2.230 9 V HA -0.434 3.686 4.120 0.000 0.000 0.256 9 V C 2.016 178.113 176.094 0.005 0.000 1.064 9 V CA 2.618 64.920 62.300 0.004 0.000 1.050 9 V CB -1.248 30.576 31.823 0.002 0.000 0.666 9 V HN 1.060 nan 8.190 nan 0.000 0.457 10 A N -0.006 122.817 122.820 0.005 0.000 1.929 10 A HA -0.386 3.934 4.320 0.000 0.000 0.221 10 A C 2.080 179.669 177.584 0.009 0.000 1.211 10 A CA 2.808 54.849 52.037 0.006 0.000 0.657 10 A CB -0.753 18.251 19.000 0.006 0.000 0.827 10 A HN 0.820 nan 8.150 nan 0.000 0.462 11 E N -0.120 120.087 120.200 0.011 0.000 2.072 11 E HA -0.080 4.270 4.350 0.000 0.000 0.191 11 E C 2.016 178.624 176.600 0.013 0.000 0.985 11 E CA 1.025 57.433 56.400 0.013 0.000 0.801 11 E CB -0.411 29.298 29.700 0.015 0.000 0.750 11 E HN 0.626 nan 8.360 nan 0.000 0.452 12 L N 0.672 121.901 121.223 0.011 0.000 1.989 12 L HA -0.208 4.132 4.340 0.000 0.000 0.211 12 L C 2.669 179.546 176.870 0.012 0.000 1.071 12 L CA 0.915 55.761 54.840 0.010 0.000 0.749 12 L CB -0.503 41.560 42.059 0.006 0.000 0.890 12 L HN 0.197 nan 8.230 nan 0.000 0.431 13 L N 0.137 121.365 121.223 0.009 0.000 2.127 13 L HA -0.181 4.159 4.340 0.000 0.000 0.211 13 L C 2.542 179.420 176.870 0.015 0.000 1.089 13 L CA 1.924 56.769 54.840 0.008 0.000 0.757 13 L CB -0.613 41.447 42.059 0.002 0.000 0.899 13 L HN 0.175 nan 8.230 nan 0.000 0.434 14 A N -1.002 121.828 122.820 0.017 0.000 1.855 14 A HA -0.219 4.101 4.320 0.000 0.000 0.215 14 A C 2.246 179.851 177.584 0.034 0.000 1.191 14 A CA 1.502 53.553 52.037 0.023 0.000 0.613 14 A CB -0.702 18.310 19.000 0.020 0.000 0.829 14 A HN 0.523 nan 8.150 nan 0.000 0.442 15 E N -0.348 119.870 120.200 0.030 0.000 2.086 15 E HA -0.242 4.108 4.350 0.000 0.000 0.200 15 E C 2.233 178.864 176.600 0.053 0.000 1.012 15 E CA 1.364 57.784 56.400 0.033 0.000 0.812 15 E CB -0.268 29.445 29.700 0.022 0.000 0.743 15 E HN 0.596 nan 8.360 nan 0.000 0.453 16 A N 0.858 123.709 122.820 0.052 0.000 1.877 16 A HA -0.212 4.108 4.320 0.000 0.000 0.216 16 A C 2.076 179.737 177.584 0.128 0.000 1.186 16 A CA 1.507 53.592 52.037 0.079 0.000 0.620 16 A CB -0.425 18.601 19.000 0.044 0.000 0.822 16 A HN 0.127 nan 8.150 nan 0.000 0.443 17 R N -1.030 119.523 120.500 0.087 0.000 2.073 17 R HA -0.149 4.191 4.340 0.000 0.000 0.234 17 R C 2.542 178.942 176.300 0.167 0.000 1.134 17 R CA 1.659 57.824 56.100 0.108 0.000 0.952 17 R CB -0.344 29.988 30.300 0.053 0.000 0.850 17 R HN 0.632 nan 8.270 nan 0.000 0.433 18 R N 0.854 121.421 120.500 0.111 0.000 2.113 18 R HA -0.208 4.132 4.340 0.000 0.000 0.231 18 R C 2.185 178.551 176.300 0.109 0.000 1.129 18 R CA 2.162 58.317 56.100 0.092 0.000 0.915 18 R CB -0.640 29.694 30.300 0.056 0.000 0.837 18 R HN 0.227 nan 8.270 nan 0.000 0.430 19 A N -0.070 122.811 122.820 0.102 0.000 1.940 19 A HA -0.252 4.068 4.320 0.000 0.000 0.221 19 A C 2.209 179.857 177.584 0.107 0.000 1.190 19 A CA 1.880 53.965 52.037 0.080 0.000 0.647 19 A CB -1.029 18.017 19.000 0.077 0.000 0.821 19 A HN 0.596 nan 8.150 nan 0.000 0.457 20 F N 0.156 120.165 119.950 0.098 0.000 2.084 20 F HA -0.124 4.403 4.527 0.000 0.000 0.296 20 F C 2.507 178.413 175.800 0.176 0.000 1.111 20 F CA 1.885 60.008 58.000 0.205 0.000 1.224 20 F CB -0.163 38.949 39.000 0.187 0.000 0.991 20 F HN 0.099 nan 8.300 nan 0.000 0.471 21 R N 0.045 120.763 120.500 0.364 0.000 2.200 21 R HA -0.167 4.173 4.340 0.000 0.000 0.234 21 R C 1.854 178.206 176.300 0.088 0.000 1.127 21 R CA 1.516 57.755 56.100 0.231 0.000 0.989 21 R CB -0.363 30.035 30.300 0.162 0.000 0.869 21 R HN 0.450 nan 8.270 nan 0.000 0.459 22 E N 0.351 120.571 120.200 0.032 0.000 2.022 22 E HA -0.158 4.192 4.350 0.000 0.000 0.190 22 E C 1.817 178.325 176.600 -0.155 0.000 0.973 22 E CA 0.733 57.106 56.400 -0.045 0.000 0.816 22 E CB 0.043 29.715 29.700 -0.047 0.000 0.781 22 E HN 0.100 nan 8.360 nan 0.000 0.456 23 E N 0.186 120.215 120.200 -0.286 0.000 2.065 23 E HA -0.199 4.151 4.350 0.000 0.000 0.201 23 E C 1.337 177.476 176.600 -0.768 0.000 1.016 23 E CA 1.642 57.678 56.400 -0.608 0.000 0.818 23 E CB -0.138 29.011 29.700 -0.919 0.000 0.749 23 E HN 0.209 nan 8.360 nan 0.000 0.453 24 F N -1.258 118.451 119.950 -0.403 0.000 2.749 24 F HA 0.341 4.868 4.527 0.000 0.000 0.300 24 F C 1.498 177.217 175.800 -0.134 0.000 1.103 24 F CA 0.397 58.197 58.000 -0.334 0.000 1.342 24 F CB 0.584 39.234 39.000 -0.583 0.000 1.098 24 F HN 0.194 nan 8.300 nan 0.000 0.586 25 G N 1.008 109.816 108.800 0.013 0.000 2.221 25 G HA2 0.026 3.986 3.960 0.000 0.000 0.265 25 G HA3 0.026 3.986 3.960 0.000 0.000 0.265 25 G C -0.003 174.974 174.900 0.128 0.000 1.041 25 G CA 0.130 45.262 45.100 0.054 0.000 0.807 25 G HN 0.829 nan 8.290 nan 0.000 0.502 26 A N -1.342 121.614 122.820 0.226 0.000 2.586 26 A HA 0.781 5.102 4.320 0.000 0.000 0.290 26 A C -0.399 177.398 177.584 0.355 0.000 1.086 26 A CA -0.387 51.801 52.037 0.253 0.000 0.665 26 A CB 0.854 19.999 19.000 0.242 0.000 1.279 26 A HN 0.348 nan 8.150 nan 0.000 0.423 27 E N 1.229 121.557 120.200 0.213 0.000 2.313 27 E HA 0.411 4.761 4.350 0.000 0.000 0.276 27 E C -2.254 174.355 176.600 0.014 0.000 1.031 27 E CA -1.615 54.866 56.400 0.136 0.000 0.857 27 E CB 0.805 30.541 29.700 0.060 0.000 1.040 27 E HN 0.363 nan 8.360 nan 0.000 0.408 28 P HA 0.075 nan 4.420 nan 0.000 0.275 28 P C -0.280 176.852 177.300 -0.281 0.000 1.227 28 P CA 0.157 62.883 63.100 -0.622 0.000 0.781 28 P CB 1.007 32.161 31.700 -0.910 0.000 0.906 29 E N 0.867 120.928 120.200 -0.233 0.000 2.140 29 E HA 0.074 4.424 4.350 0.000 0.000 0.191 29 E C 0.180 176.709 176.600 -0.118 0.000 0.973 29 E CA 0.606 56.929 56.400 -0.129 0.000 0.829 29 E CB 0.086 29.731 29.700 -0.092 0.000 0.781 29 E HN 0.412 nan 8.360 nan 0.000 0.466 30 L N -0.368 120.786 121.223 -0.115 0.000 2.354 30 L HA 0.760 5.100 4.340 0.000 0.000 0.264 30 L C -0.781 176.092 176.870 0.004 0.000 1.008 30 L CA -1.180 53.625 54.840 -0.058 0.000 0.819 30 L CB 2.139 44.129 42.059 -0.116 0.000 1.339 30 L HN -0.179 nan 8.230 nan 0.000 0.420 31 A N 1.565 124.392 122.820 0.011 0.000 2.486 31 A HA 0.914 5.234 4.320 0.000 0.000 0.300 31 A C -1.078 176.531 177.584 0.040 0.000 1.048 31 A CA -0.585 51.465 52.037 0.022 0.000 0.696 31 A CB 2.213 21.202 19.000 -0.019 0.000 1.278 31 A HN 0.863 nan 8.150 nan 0.000 0.405 32 V N -0.557 119.388 119.914 0.051 0.000 3.178 32 V HA 0.972 5.092 4.120 0.000 0.000 0.302 32 V C -0.632 175.480 176.094 0.030 0.000 1.262 32 V CA 0.020 62.349 62.300 0.049 0.000 1.030 32 V CB 1.652 33.528 31.823 0.089 0.000 1.074 32 V HN 1.963 nan 8.190 nan 0.000 0.438 33 S N 1.878 117.593 115.700 0.025 0.000 2.541 33 S HA 0.982 5.452 4.470 0.000 0.000 0.280 33 S C -0.468 174.143 174.600 0.018 0.000 1.112 33 S CA -0.157 58.052 58.200 0.015 0.000 0.925 33 S CB 1.612 64.815 63.200 0.006 0.000 1.067 33 S HN 2.494 nan 8.310 nan 0.000 0.479 34 A N 2.996 125.824 122.820 0.014 0.000 2.393 34 A HA 0.964 5.284 4.320 0.000 0.000 0.306 34 A C -3.137 174.445 177.584 -0.003 0.000 1.050 34 A CA -1.911 50.133 52.037 0.012 0.000 0.724 34 A CB 1.552 20.569 19.000 0.029 0.000 1.248 34 A HN 0.633 nan 8.150 nan 0.000 0.424 35 P HA 0.507 nan 4.420 nan 0.000 0.287 35 P C 0.356 177.641 177.300 -0.027 0.000 1.279 35 P CA -0.128 62.959 63.100 -0.021 0.000 0.867 35 P CB 1.766 33.454 31.700 -0.019 0.000 1.127 36 G N 1.233 110.006 108.800 -0.046 0.000 2.494 36 G HA2 0.640 4.600 3.960 0.000 0.000 0.270 36 G HA3 0.640 4.600 3.960 0.000 0.000 0.270 36 G C -0.585 174.287 174.900 -0.045 0.000 1.423 36 G CA -0.553 44.515 45.100 -0.053 0.000 1.055 36 G HN 0.792 nan 8.290 nan 0.000 0.536 37 R N -3.064 117.407 120.500 -0.049 0.000 2.728 37 R HA 0.511 4.851 4.340 0.000 0.000 0.259 37 R C -2.162 174.119 176.300 -0.031 0.000 1.057 37 R CA -0.807 55.273 56.100 -0.033 0.000 0.908 37 R CB 1.156 31.452 30.300 -0.006 0.000 1.259 37 R HN 0.781 nan 8.270 nan 0.000 0.472 38 V N 2.313 122.213 119.914 -0.024 0.000 2.448 38 V HA 0.517 4.637 4.120 0.000 0.000 0.295 38 V C -0.780 175.318 176.094 0.007 0.000 1.025 38 V CA -0.813 61.480 62.300 -0.011 0.000 0.859 38 V CB 1.655 33.471 31.823 -0.011 0.000 0.988 38 V HN 0.877 nan 8.190 nan 0.000 0.431 39 N N 4.764 123.470 118.700 0.009 0.000 2.419 39 N HA 0.331 5.071 4.740 0.000 0.000 0.264 39 N C 0.805 176.334 175.510 0.032 0.000 1.031 39 N CA -0.610 52.450 53.050 0.018 0.000 0.951 39 N CB 1.231 39.719 38.487 0.002 0.000 1.101 39 N HN 0.720 nan 8.380 nan 0.000 0.488 40 L N 3.599 124.861 121.223 0.065 0.000 2.179 40 L HA 0.313 4.653 4.340 0.000 0.000 0.208 40 L C 0.729 177.646 176.870 0.078 0.000 1.096 40 L CA 0.653 55.563 54.840 0.117 0.000 0.779 40 L CB -0.042 42.150 42.059 0.222 0.000 0.922 40 L HN 0.601 nan 8.230 nan 0.000 0.443 41 I N -1.499 119.096 120.570 0.042 0.000 2.842 41 I HA 0.475 4.645 4.170 0.000 0.000 0.296 41 I C -0.749 175.347 176.117 -0.035 0.000 1.538 41 I CA -0.309 60.974 61.300 -0.029 0.000 0.994 41 I CB 2.267 40.192 38.000 -0.126 0.000 1.372 41 I HN 0.032 nan 8.210 nan 0.000 0.478 42 G N 3.754 112.518 108.800 -0.061 0.000 2.392 42 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 42 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 42 G C -0.668 174.186 174.900 -0.077 0.000 1.097 42 G CA -0.394 44.658 45.100 -0.080 0.000 0.840 42 G HN 0.605 nan 8.290 nan 0.000 0.492 43 E N 0.595 120.771 120.200 -0.040 0.000 2.289 43 E HA 0.546 4.896 4.350 0.000 0.000 0.278 43 E C 1.279 177.857 176.600 -0.038 0.000 1.032 43 E CA -0.148 56.222 56.400 -0.051 0.000 0.854 43 E CB 0.155 29.866 29.700 0.018 0.000 1.046 43 E HN 0.405 nan 8.360 nan 0.000 0.409 44 H N 1.556 120.558 119.070 -0.113 0.000 2.899 44 H HA -0.168 4.388 4.556 0.000 0.000 0.282 44 H C 0.665 175.680 175.328 -0.521 0.000 1.198 44 H CA 1.322 57.188 56.048 -0.303 0.000 1.140 44 H CB -1.859 27.679 29.762 -0.374 0.000 1.317 44 H HN 0.593 nan 8.280 nan 0.000 0.375 45 T N -3.386 110.965 114.554 -0.338 0.000 3.000 45 T HA -0.059 4.291 4.350 0.000 0.000 0.248 45 T C 1.707 176.204 174.700 -0.339 0.000 1.034 45 T CA 0.509 62.417 62.100 -0.319 0.000 1.060 45 T CB 0.434 69.172 68.868 -0.216 0.000 0.983 45 T HN 0.315 nan 8.240 nan 0.000 0.482 46 D N 3.339 123.551 120.400 -0.314 0.000 2.120 46 D HA -0.288 4.352 4.640 0.000 0.000 0.191 46 D C 1.914 178.134 176.300 -0.133 0.000 0.994 46 D CA 1.938 55.830 54.000 -0.181 0.000 0.838 46 D CB -1.282 39.479 40.800 -0.065 0.000 0.976 46 D HN 0.661 nan 8.370 nan 0.000 0.447 47 Y N -0.605 119.731 120.300 0.060 0.000 2.736 47 Y HA 0.126 4.676 4.550 0.000 0.000 0.298 47 Y C 1.122 177.049 175.900 0.045 0.000 1.156 47 Y CA 0.641 58.787 58.100 0.077 0.000 1.384 47 Y CB -0.977 37.565 38.460 0.135 0.000 0.976 47 Y HN -0.080 nan 8.280 nan 0.000 0.556 48 N N 1.159 119.766 118.700 -0.154 0.000 2.235 48 N HA -0.024 4.716 4.740 0.000 0.000 0.209 48 N C -0.187 175.281 175.510 -0.069 0.000 1.122 48 N CA 0.536 53.538 53.050 -0.080 0.000 0.845 48 N CB 0.048 38.449 38.487 -0.143 0.000 1.004 48 N HN 0.549 nan 8.380 nan 0.000 0.499 49 Q N -1.263 118.498 119.800 -0.065 0.000 2.494 49 Q HA -0.148 4.192 4.340 0.000 0.000 0.272 49 Q C 0.579 176.525 176.000 -0.090 0.000 1.145 49 Q CA 0.814 56.576 55.803 -0.068 0.000 0.943 49 Q CB -2.234 26.479 28.738 -0.042 0.000 1.338 49 Q HN 0.387 nan 8.270 nan 0.000 0.492 50 G N 0.309 109.038 108.800 -0.119 0.000 2.574 50 G HA2 0.677 4.637 3.960 0.000 0.000 0.248 50 G HA3 0.677 4.637 3.960 0.000 0.000 0.248 50 G C -0.041 174.790 174.900 -0.115 0.000 1.422 50 G CA -0.851 44.176 45.100 -0.122 0.000 1.051 50 G HN 0.110 nan 8.290 nan 0.000 0.560 51 L N -0.401 120.756 121.223 -0.109 0.000 2.342 51 L HA 0.731 5.071 4.340 0.000 0.000 0.271 51 L C -0.237 176.582 176.870 -0.085 0.000 1.008 51 L CA -1.145 53.642 54.840 -0.089 0.000 0.818 51 L CB 1.879 43.897 42.059 -0.068 0.000 1.296 51 L HN 0.435 nan 8.230 nan 0.000 0.427 52 V N 0.448 120.323 119.914 -0.065 0.000 3.007 52 V HA 0.651 4.771 4.120 0.000 0.000 0.311 52 V C -1.090 174.999 176.094 -0.008 0.000 1.120 52 V CA -0.783 61.490 62.300 -0.046 0.000 0.980 52 V CB 2.379 34.169 31.823 -0.054 0.000 1.033 52 V HN 0.625 nan 8.190 nan 0.000 0.429 53 L N 4.772 126.004 121.223 0.014 0.000 2.502 53 L HA 0.691 5.031 4.340 0.000 0.000 0.249 53 L C -2.666 174.237 176.870 0.056 0.000 1.446 53 L CA -1.255 53.616 54.840 0.052 0.000 0.887 53 L CB 1.384 43.502 42.059 0.098 0.000 1.126 53 L HN 0.641 nan 8.230 nan 0.000 0.509 57 L N 0.508 121.710 121.223 -0.036 0.000 2.333 57 L HA 0.529 4.869 4.340 0.000 0.000 0.269 57 L C 0.971 177.808 176.870 -0.055 0.000 1.010 57 L CA -0.744 54.061 54.840 -0.058 0.000 0.818 57 L CB 1.816 43.811 42.059 -0.107 0.000 1.306 57 L HN 0.970 nan 8.230 nan 0.000 0.430 58 E N 0.982 121.150 120.200 -0.053 0.000 2.472 58 E HA -0.004 4.346 4.350 0.000 0.000 0.200 58 E C 0.146 176.715 176.600 -0.053 0.000 1.046 58 E CA 0.443 56.821 56.400 -0.037 0.000 0.871 58 E CB 0.036 29.726 29.700 -0.016 0.000 0.806 58 E HN 0.368 nan 8.360 nan 0.000 0.533 62 V N 3.393 123.301 119.914 -0.010 0.000 2.656 62 V HA 0.777 4.897 4.120 0.000 0.000 0.307 62 V C -0.742 175.342 176.094 -0.016 0.000 1.051 62 V CA -0.831 61.465 62.300 -0.007 0.000 0.893 62 V CB 2.021 33.842 31.823 -0.003 0.000 0.999 62 V HN 0.826 nan 8.190 nan 0.000 0.426 63 L N 6.270 127.476 121.223 -0.028 0.000 2.446 63 L HA 0.775 5.115 4.340 0.000 0.000 0.268 63 L C -0.838 175.971 176.870 -0.101 0.000 0.975 63 L CA -0.521 54.269 54.840 -0.083 0.000 0.848 63 L CB 1.708 43.690 42.059 -0.130 0.000 1.225 63 L HN 0.617 nan 8.230 nan 0.000 0.410 64 V N 1.638 121.494 119.914 -0.097 0.000 2.667 64 V HA 1.103 5.223 4.120 0.000 0.000 0.308 64 V C 0.048 176.008 176.094 -0.223 0.000 1.048 64 V CA 0.275 62.502 62.300 -0.122 0.000 0.928 64 V CB 1.228 32.968 31.823 -0.139 0.000 1.004 64 V HN 0.860 nan 8.190 nan 0.000 0.444 65 G N 1.284 109.994 108.800 -0.149 0.000 2.548 65 G HA2 0.637 4.597 3.960 0.000 0.000 0.301 65 G HA3 0.637 4.597 3.960 0.000 0.000 0.301 65 G C -1.360 173.543 174.900 0.005 0.000 1.349 65 G CA -0.267 44.770 45.100 -0.106 0.000 0.792 65 G HN 1.069 nan 8.290 nan 0.000 0.481 66 S N 0.523 116.301 115.700 0.129 0.000 2.536 66 S HA 0.784 5.254 4.470 0.000 0.000 0.271 66 S C -2.732 171.962 174.600 0.156 0.000 1.134 66 S CA -0.757 57.485 58.200 0.071 0.000 0.897 66 S CB 2.438 65.648 63.200 0.018 0.000 1.094 66 S HN 0.458 nan 8.310 nan 0.000 0.473 67 P HA 0.302 nan 4.420 nan 0.000 0.273 67 P C -1.021 176.322 177.300 0.072 0.000 1.258 67 P CA -0.217 62.928 63.100 0.076 0.000 0.802 67 P CB 0.387 32.081 31.700 -0.010 0.000 1.040 68 R N -0.301 120.232 120.500 0.054 0.000 2.564 68 R HA 0.261 4.601 4.340 0.000 0.000 0.284 68 R C 0.486 176.790 176.300 0.007 0.000 1.031 68 R CA -0.650 55.463 56.100 0.021 0.000 0.904 68 R CB 1.730 32.027 30.300 -0.006 0.000 1.199 68 R HN 0.310 nan 8.270 nan 0.000 0.443 69 K N 0.855 121.258 120.400 0.004 0.000 2.444 69 K HA -0.003 4.317 4.320 0.000 0.000 0.193 69 K C -0.084 176.512 176.600 -0.006 0.000 1.024 69 K CA 0.498 56.785 56.287 -0.001 0.000 1.077 69 K CB 0.370 32.870 32.500 0.002 0.000 0.833 69 K HN 0.459 nan 8.250 nan 0.000 0.517 70 D N -0.065 120.329 120.400 -0.011 0.000 2.234 70 D HA -0.027 4.613 4.640 0.000 0.000 0.205 70 D C 1.344 177.625 176.300 -0.032 0.000 0.962 70 D CA 1.109 55.097 54.000 -0.020 0.000 0.855 70 D CB 0.140 40.925 40.800 -0.025 0.000 0.951 70 D HN 0.299 nan 8.370 nan 0.000 0.500 71 G N -0.414 108.363 108.800 -0.039 0.000 2.199 71 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 71 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 71 G C 0.282 175.131 174.900 -0.085 0.000 0.982 71 G CA 0.699 45.771 45.100 -0.046 0.000 0.632 71 G HN 0.398 nan 8.290 nan 0.000 0.529 72 L N -1.968 119.178 121.223 -0.128 0.000 2.293 72 L HA 1.011 5.351 4.340 0.000 0.000 0.264 72 L C -0.021 176.622 176.870 -0.378 0.000 1.029 72 L CA -1.659 53.052 54.840 -0.216 0.000 0.897 72 L CB 1.414 43.364 42.059 -0.183 0.000 1.497 72 L HN -0.061 nan 8.230 nan 0.000 0.495 73 V N 0.395 119.951 119.914 -0.596 0.000 2.569 73 V HA 0.567 4.687 4.120 0.000 0.000 0.301 73 V C -0.730 174.901 176.094 -0.771 0.000 1.044 73 V CA -0.188 61.556 62.300 -0.926 0.000 0.874 73 V CB 1.865 32.861 31.823 -1.379 0.000 1.002 73 V HN 0.883 nan 8.190 nan 0.000 0.424 74 S N 6.269 121.683 115.700 -0.477 0.000 2.594 74 S HA 0.875 5.345 4.470 0.000 0.000 0.296 74 S C -1.127 173.492 174.600 0.031 0.000 1.124 74 S CA -0.711 57.394 58.200 -0.160 0.000 1.011 74 S CB 1.425 64.647 63.200 0.036 0.000 1.016 74 S HN 0.479 nan 8.310 nan 0.000 0.485 75 L N 2.642 123.960 121.223 0.158 0.000 2.319 75 L HA 0.816 5.156 4.340 0.000 0.000 0.267 75 L C -1.060 176.040 176.870 0.382 0.000 1.011 75 L CA -1.189 53.848 54.840 0.327 0.000 0.818 75 L CB 1.756 44.087 42.059 0.454 0.000 1.316 75 L HN 0.703 nan 8.230 nan 0.000 0.432 76 L N 0.565 121.981 121.223 0.321 0.000 2.438 76 L HA 0.616 4.956 4.340 0.000 0.000 0.270 76 L C -0.656 176.219 176.870 0.009 0.000 0.972 76 L CA 0.249 55.186 54.840 0.163 0.000 0.831 76 L CB 2.170 44.267 42.059 0.064 0.000 1.273 76 L HN 0.564 nan 8.230 nan 0.000 0.405 77 T N 2.595 117.018 114.554 -0.218 0.000 2.907 77 T HA 0.323 4.673 4.350 0.000 0.000 0.284 77 T C 0.786 175.344 174.700 -0.237 0.000 1.004 77 T CA -0.310 61.543 62.100 -0.411 0.000 1.063 77 T CB 1.555 69.895 68.868 -0.880 0.000 0.992 77 T HN 0.711 nan 8.240 nan 0.000 0.483 78 T N 1.380 115.827 114.554 -0.178 0.000 3.044 78 T HA 0.144 4.494 4.350 0.000 0.000 0.250 78 T C 1.134 175.762 174.700 -0.121 0.000 1.081 78 T CA 0.075 62.108 62.100 -0.112 0.000 1.040 78 T CB 0.182 69.013 68.868 -0.061 0.000 0.962 78 T HN 0.566 nan 8.240 nan 0.000 0.506 79 S N 0.990 116.585 115.700 -0.176 0.000 2.549 79 S HA 0.107 4.577 4.470 0.000 0.000 0.283 79 S C 1.091 175.611 174.600 -0.134 0.000 1.320 79 S CA -0.200 57.911 58.200 -0.149 0.000 1.058 79 S CB 0.992 64.090 63.200 -0.170 0.000 0.882 79 S HN 0.367 nan 8.310 nan 0.000 0.498 80 E N 3.085 123.238 120.200 -0.078 0.000 2.140 80 E HA 0.104 4.454 4.350 0.000 0.000 0.191 80 E C 1.876 178.454 176.600 -0.037 0.000 0.973 80 E CA 0.623 56.992 56.400 -0.051 0.000 0.829 80 E CB -0.261 29.421 29.700 -0.029 0.000 0.781 80 E HN 0.862 nan 8.360 nan 0.000 0.466 81 G N 0.477 109.257 108.800 -0.034 0.000 2.882 81 G HA2 0.132 4.092 3.960 0.000 0.000 0.206 81 G HA3 0.132 4.092 3.960 0.000 0.000 0.206 81 G C 0.439 175.339 174.900 -0.000 0.000 1.155 81 G CA 0.457 45.551 45.100 -0.010 0.000 0.800 81 G HN 0.261 nan 8.290 nan 0.000 0.524 82 A N -0.161 122.639 122.820 -0.033 0.000 2.257 82 A HA 0.537 4.857 4.320 0.000 0.000 0.290 82 A C -0.136 177.501 177.584 0.088 0.000 1.201 82 A CA -0.475 51.556 52.037 -0.010 0.000 0.863 82 A CB 0.414 19.275 19.000 -0.231 0.000 1.256 82 A HN 0.159 nan 8.150 nan 0.000 0.506 83 D N 0.062 120.605 120.400 0.238 0.000 2.372 83 D HA 0.258 4.899 4.640 0.000 0.000 0.243 83 D C -0.171 176.297 176.300 0.280 0.000 1.121 83 D CA 0.340 54.514 54.000 0.291 0.000 0.898 83 D CB 0.608 41.684 40.800 0.459 0.000 1.202 83 D HN 0.446 nan 8.370 nan 0.000 0.428 84 E N 2.045 122.354 120.200 0.182 0.000 2.229 84 E HA 0.259 4.609 4.350 0.000 0.000 0.283 84 E C -2.041 174.660 176.600 0.169 0.000 1.030 84 E CA -1.559 54.933 56.400 0.154 0.000 0.836 84 E CB 1.025 30.780 29.700 0.090 0.000 1.068 84 E HN 0.287 nan 8.360 nan 0.000 0.401 85 P HA 0.160 nan 4.420 nan 0.000 0.289 85 P C -0.222 177.284 177.300 0.344 0.000 1.300 85 P CA -0.370 62.848 63.100 0.196 0.000 0.828 85 P CB 0.954 32.746 31.700 0.153 0.000 1.235 86 Q N -1.026 118.906 119.800 0.220 0.000 2.389 86 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 86 Q C 0.152 176.336 176.000 0.307 0.000 0.944 86 Q CA 0.837 56.729 55.803 0.148 0.000 0.908 86 Q CB 0.170 28.906 28.738 -0.003 0.000 1.002 86 Q HN 0.334 nan 8.270 nan 0.000 0.493 87 R N -0.415 120.280 120.500 0.326 0.000 2.720 87 R HA 0.672 5.012 4.340 0.000 0.000 0.272 87 R C -1.427 175.066 176.300 0.322 0.000 0.991 87 R CA -0.686 55.601 56.100 0.313 0.000 1.010 87 R CB 1.559 31.937 30.300 0.131 0.000 1.141 87 R HN -0.069 nan 8.270 nan 0.000 0.494 88 L N 0.540 121.923 121.223 0.266 0.000 2.735 88 L HA 0.305 4.645 4.340 0.000 0.000 0.258 88 L C -1.928 175.034 176.870 0.155 0.000 0.920 88 L CA -0.124 54.820 54.840 0.174 0.000 0.958 88 L CB 2.220 44.312 42.059 0.054 0.000 1.499 88 L HN 0.651 nan 8.230 nan 0.000 0.441 89 Q N 4.105 123.975 119.800 0.117 0.000 2.347 89 Q HA 0.877 5.217 4.340 0.000 0.000 0.271 89 Q C -1.606 174.432 176.000 0.063 0.000 1.064 89 Q CA -0.315 55.472 55.803 -0.027 0.000 0.800 89 Q CB 2.611 31.344 28.738 -0.008 0.000 1.304 89 Q HN 0.502 nan 8.270 nan 0.000 0.438 90 F N -0.865 119.042 119.950 -0.072 0.000 2.703 90 F HA 0.758 5.285 4.527 0.000 0.000 0.308 90 F C -3.103 172.648 175.800 -0.081 0.000 1.126 90 F CA -2.704 55.255 58.000 -0.069 0.000 0.959 90 F CB 0.595 39.553 39.000 -0.070 0.000 1.297 90 F HN 0.240 nan 8.300 nan 0.000 0.441 91 P HA 0.274 nan 4.420 nan 0.000 0.275 91 P C -0.136 177.230 177.300 0.111 0.000 1.227 91 P CA -0.250 62.867 63.100 0.028 0.000 0.781 91 P CB 1.158 32.887 31.700 0.048 0.000 0.906 92 L N 3.944 125.169 121.223 0.004 0.000 2.483 92 L HA 0.113 4.453 4.340 0.000 0.000 0.277 92 L C -1.670 175.244 176.870 0.073 0.000 1.248 92 L CA -1.218 53.646 54.840 0.040 0.000 0.825 92 L CB -0.343 41.710 42.059 -0.009 0.000 1.096 92 L HN 0.290 nan 8.230 nan 0.000 0.512 93 P HA 0.259 nan 4.420 nan 0.000 0.276 93 P C -0.875 176.441 177.300 0.028 0.000 1.244 93 P CA -0.292 62.834 63.100 0.043 0.000 0.801 93 P CB 1.270 32.982 31.700 0.021 0.000 1.006 94 T N -2.740 111.827 114.554 0.021 0.000 2.669 94 T HA 0.682 5.032 4.350 0.000 0.000 0.283 94 T C 0.926 175.635 174.700 0.014 0.000 1.019 94 T CA -0.230 61.880 62.100 0.017 0.000 1.039 94 T CB 0.745 69.622 68.868 0.016 0.000 1.374 94 T HN 0.212 nan 8.240 nan 0.000 0.523 95 A N 0.487 123.315 122.820 0.013 0.000 1.819 95 A HA 0.249 4.569 4.320 0.000 0.000 0.215 95 A C 2.787 180.378 177.584 0.011 0.000 1.226 95 A CA 2.668 54.712 52.037 0.012 0.000 0.608 95 A CB -1.912 17.095 19.000 0.011 0.000 0.877 95 A HN 1.341 nan 8.150 nan 0.000 0.452 96 Q N 0.266 120.072 119.800 0.010 0.000 1.906 96 Q HA -0.228 4.112 4.340 0.000 0.000 0.221 96 Q C 1.605 177.611 176.000 0.009 0.000 1.021 96 Q CA 2.508 58.316 55.803 0.009 0.000 0.880 96 Q CB -1.066 27.676 28.738 0.008 0.000 0.966 96 Q HN 0.967 nan 8.270 nan 0.000 0.418 97 R N 0.324 120.830 120.500 0.011 0.000 2.543 97 R HA 0.398 4.738 4.340 0.000 0.000 0.277 97 R C -1.000 175.310 176.300 0.016 0.000 1.074 97 R CA 0.570 56.679 56.100 0.014 0.000 1.076 97 R CB 0.795 31.106 30.300 0.017 0.000 0.993 97 R HN 0.347 nan 8.270 nan 0.000 0.459 98 S N 3.734 119.444 115.700 0.017 0.000 2.538 98 S HA 0.350 4.820 4.470 0.000 0.000 0.288 98 S C -0.437 174.186 174.600 0.039 0.000 1.108 98 S CA -0.824 57.390 58.200 0.023 0.000 0.971 98 S CB 1.258 64.470 63.200 0.020 0.000 1.041 98 S HN 0.520 nan 8.310 nan 0.000 0.483 99 L N 3.001 124.263 121.223 0.064 0.000 2.514 99 L HA 0.172 4.512 4.340 0.000 0.000 0.280 99 L C 0.065 177.043 176.870 0.181 0.000 1.223 99 L CA 0.462 55.354 54.840 0.086 0.000 0.864 99 L CB 0.211 42.296 42.059 0.043 0.000 1.118 99 L HN 0.658 nan 8.230 nan 0.000 0.494 100 E N 3.670 123.893 120.200 0.039 0.000 2.312 100 E HA 0.445 4.795 4.350 0.000 0.000 0.267 100 E C -2.462 174.023 176.600 -0.192 0.000 0.894 100 E CA -2.002 54.315 56.400 -0.139 0.000 0.773 100 E CB 1.054 30.663 29.700 -0.152 0.000 1.241 100 E HN 0.307 nan 8.360 nan 0.000 0.432 101 P HA 0.158 nan 4.420 nan 0.000 0.268 101 P C -0.204 176.973 177.300 -0.205 0.000 1.208 101 P CA 0.158 63.071 63.100 -0.312 0.000 0.777 101 P CB 0.767 32.231 31.700 -0.393 0.000 0.875 102 G N -0.077 108.620 108.800 -0.172 0.000 2.795 102 G HA2 0.473 4.433 3.960 0.000 0.000 0.127 102 G HA3 0.473 4.433 3.960 0.000 0.000 0.127 102 G C -1.405 173.413 174.900 -0.136 0.000 1.203 102 G CA -0.113 44.898 45.100 -0.148 0.000 1.145 102 G HN 0.529 nan 8.290 nan 0.000 0.580 103 T N 2.220 116.694 114.554 -0.134 0.000 2.993 103 T HA 0.655 5.005 4.350 0.000 0.000 0.312 103 T C -2.741 171.876 174.700 -0.137 0.000 1.115 103 T CA -0.418 61.614 62.100 -0.114 0.000 1.027 103 T CB 2.191 71.025 68.868 -0.058 0.000 1.116 103 T HN 0.474 nan 8.240 nan 0.000 0.464 104 P HA 0.361 nan 4.420 nan 0.000 0.274 104 P C 0.508 177.656 177.300 -0.255 0.000 1.237 104 P CA -0.454 62.555 63.100 -0.152 0.000 0.793 104 P CB 1.087 32.737 31.700 -0.083 0.000 0.977 105 R N 0.838 121.294 120.500 -0.074 0.000 2.075 105 R HA -0.077 4.263 4.340 0.000 0.000 0.232 105 R C 2.340 178.679 176.300 0.066 0.000 1.126 105 R CA 1.829 57.914 56.100 -0.024 0.000 0.963 105 R CB -0.666 29.666 30.300 0.053 0.000 0.858 105 R HN 0.696 nan 8.270 nan 0.000 0.435 106 W N 1.350 122.749 121.300 0.164 0.000 2.305 106 W HA -0.181 4.479 4.660 0.000 0.000 0.308 106 W C 1.756 178.461 176.519 0.310 0.000 1.226 106 W CA 0.890 58.407 57.345 0.288 0.000 1.253 106 W CB -0.970 28.602 29.460 0.187 0.000 1.146 106 W HN 0.079 nan 8.180 nan 0.000 0.507 107 A N 2.217 124.698 122.820 -0.565 0.000 1.986 107 A HA -0.306 4.014 4.320 0.000 0.000 0.220 107 A C 1.835 179.316 177.584 -0.171 0.000 1.171 107 A CA 2.169 53.822 52.037 -0.639 0.000 0.640 107 A CB -1.106 17.335 19.000 -0.931 0.000 0.811 107 A HN 0.397 nan 8.150 nan 0.000 0.451 108 N N -0.877 117.739 118.700 -0.140 0.000 2.137 108 N HA -0.208 4.532 4.740 0.000 0.000 0.190 108 N C 1.381 176.848 175.510 -0.071 0.000 1.017 108 N CA 1.824 54.818 53.050 -0.093 0.000 0.859 108 N CB -0.658 37.721 38.487 -0.180 0.000 1.002 108 N HN 0.733 nan 8.380 nan 0.000 0.428 109 Y N 0.450 120.829 120.300 0.132 0.000 2.181 109 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 109 Y C 2.425 178.398 175.900 0.122 0.000 1.146 109 Y CA 0.753 58.943 58.100 0.150 0.000 1.164 109 Y CB -0.464 38.106 38.460 0.183 0.000 0.982 109 Y HN -0.136 nan 8.280 nan 0.000 0.515 110 V N 0.037 120.121 119.914 0.284 0.000 2.358 110 V HA -0.274 3.846 4.120 0.000 0.000 0.246 110 V C 2.039 178.191 176.094 0.098 0.000 1.047 110 V CA 1.842 64.284 62.300 0.236 0.000 1.035 110 V CB -0.546 31.459 31.823 0.303 0.000 0.658 110 V HN 0.338 nan 8.190 nan 0.000 0.452 111 K N 0.485 120.844 120.400 -0.069 0.000 2.026 111 K HA -0.075 4.245 4.320 0.000 0.000 0.208 111 K C 2.319 178.495 176.600 -0.706 0.000 1.048 111 K CA 1.444 57.541 56.287 -0.317 0.000 0.929 111 K CB -0.780 31.537 32.500 -0.304 0.000 0.713 111 K HN 0.523 nan 8.250 nan 0.000 0.439 112 G N 1.060 109.402 108.800 -0.762 0.000 2.491 112 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 112 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 112 G C 1.579 176.417 174.900 -0.104 0.000 1.180 112 G CA 1.211 45.888 45.100 -0.706 0.000 0.774 112 G HN 0.122 nan 8.290 nan 0.000 0.562 113 V N 1.172 121.128 119.914 0.069 0.000 2.343 113 V HA -0.157 3.963 4.120 0.000 0.000 0.247 113 V C 2.797 178.984 176.094 0.155 0.000 1.051 113 V CA 1.586 64.017 62.300 0.218 0.000 1.036 113 V CB -0.392 31.590 31.823 0.265 0.000 0.654 113 V HN 0.409 nan 8.190 nan 0.000 0.451 114 I N -0.229 120.376 120.570 0.058 0.000 2.252 114 I HA -0.279 3.891 4.170 0.000 0.000 0.245 114 I C 2.648 178.746 176.117 -0.031 0.000 1.102 114 I CA 1.658 62.995 61.300 0.062 0.000 1.385 114 I CB -0.353 37.732 38.000 0.142 0.000 1.064 114 I HN 0.345 nan 8.210 nan 0.000 0.414 115 Q N 0.851 120.502 119.800 -0.248 0.000 2.135 115 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 115 Q C 1.365 177.112 176.000 -0.421 0.000 0.981 115 Q CA 1.986 57.523 55.803 -0.443 0.000 0.856 115 Q CB -0.181 28.062 28.738 -0.826 0.000 0.902 115 Q HN 0.628 nan 8.270 nan 0.000 0.425 116 Y N -1.866 118.454 120.300 0.033 0.000 2.485 116 Y HA 0.186 4.736 4.550 0.000 0.000 0.260 116 Y C -0.399 175.594 175.900 0.156 0.000 1.173 116 Y CA -0.858 57.299 58.100 0.094 0.000 1.252 116 Y CB 0.003 38.518 38.460 0.092 0.000 1.123 116 Y HN -0.010 nan 8.280 nan 0.000 0.524 117 Y N 4.758 125.134 120.300 0.126 0.000 2.810 117 Y HA -0.011 4.539 4.550 0.000 0.000 0.332 117 Y C -1.269 174.675 175.900 0.074 0.000 1.243 117 Y CA -2.400 55.731 58.100 0.052 0.000 1.537 117 Y CB 0.795 39.202 38.460 -0.088 0.000 1.265 117 Y HN 0.047 nan 8.280 nan 0.000 0.572 118 P HA 0.069 nan 4.420 nan 0.000 0.225 118 P C -0.413 176.812 177.300 -0.124 0.000 1.156 118 P CA 1.040 64.058 63.100 -0.137 0.000 0.787 118 P CB 0.253 31.869 31.700 -0.139 0.000 0.802 119 A N -0.393 122.295 122.820 -0.220 0.000 2.263 119 A HA 0.806 5.126 4.320 0.000 0.000 0.318 119 A C -0.383 177.288 177.584 0.144 0.000 1.111 119 A CA -0.037 51.986 52.037 -0.024 0.000 0.901 119 A CB 1.026 19.990 19.000 -0.061 0.000 1.280 119 A HN 0.224 nan 8.150 nan 0.000 0.503 120 A N -0.421 122.459 122.820 0.100 0.000 2.586 120 A HA 0.737 5.058 4.320 0.000 0.000 0.291 120 A C -3.153 174.457 177.584 0.044 0.000 1.062 120 A CA -0.953 51.131 52.037 0.078 0.000 0.666 120 A CB 0.098 19.131 19.000 0.056 0.000 1.281 120 A HN 0.627 nan 8.150 nan 0.000 0.421 121 P HA 0.591 nan 4.420 nan 0.000 0.286 121 P C -1.248 176.062 177.300 0.017 0.000 1.261 121 P CA -0.384 62.731 63.100 0.026 0.000 0.821 121 P CB 0.841 32.549 31.700 0.014 0.000 1.013 122 L N 5.403 126.640 121.223 0.024 0.000 2.255 122 L HA 0.450 4.790 4.340 0.000 0.000 0.289 122 L C -2.203 174.677 176.870 0.017 0.000 1.046 122 L CA -2.132 52.707 54.840 -0.002 0.000 0.816 122 L CB 0.317 42.378 42.059 0.003 0.000 1.197 122 L HN 0.278 nan 8.230 nan 0.000 0.427 123 P HA 0.299 nan 4.420 nan 0.000 0.274 123 P C -0.159 177.204 177.300 0.105 0.000 1.246 123 P CA -0.446 62.674 63.100 0.034 0.000 0.795 123 P CB 0.591 32.299 31.700 0.014 0.000 1.006 124 G N -0.029 108.798 108.800 0.045 0.000 2.539 124 G HA2 0.549 4.509 3.960 0.000 0.000 0.258 124 G HA3 0.549 4.509 3.960 0.000 0.000 0.258 124 G C -0.841 174.114 174.900 0.092 0.000 1.202 124 G CA -0.476 44.603 45.100 -0.034 0.000 0.851 124 G HN 0.550 nan 8.290 nan 0.000 0.556 125 F N -1.738 118.184 119.950 -0.046 0.000 2.711 125 F HA 0.759 5.286 4.527 0.000 0.000 0.313 125 F C -0.436 175.318 175.800 -0.077 0.000 1.141 125 F CA -1.485 56.515 58.000 -0.000 0.000 0.941 125 F CB 1.317 40.430 39.000 0.189 0.000 1.349 125 F HN 0.361 nan 8.300 nan 0.000 0.464 126 S N 0.985 116.774 115.700 0.147 0.000 2.449 126 S HA 0.881 5.351 4.470 0.000 0.000 0.310 126 S C -0.703 173.951 174.600 0.089 0.000 1.096 126 S CA -0.434 57.612 58.200 -0.256 0.000 1.095 126 S CB 1.197 63.905 63.200 -0.821 0.000 1.007 126 S HN 1.012 nan 8.310 nan 0.000 0.474 127 A N 2.803 125.677 122.820 0.091 0.000 2.475 127 A HA 0.838 5.158 4.320 0.000 0.000 0.301 127 A C -1.202 176.559 177.584 0.294 0.000 1.059 127 A CA -0.689 51.440 52.037 0.154 0.000 0.710 127 A CB 1.331 20.331 19.000 -0.000 0.000 1.288 127 A HN 0.602 nan 8.150 nan 0.000 0.408 128 V N 1.768 121.855 119.914 0.287 0.000 2.588 128 V HA 0.490 4.610 4.120 0.000 0.000 0.304 128 V C -0.466 175.685 176.094 0.095 0.000 1.042 128 V CA -0.609 61.848 62.300 0.261 0.000 0.877 128 V CB 1.697 33.756 31.823 0.393 0.000 0.996 128 V HN 0.694 nan 8.190 nan 0.000 0.425 129 V N 5.402 125.341 119.914 0.042 0.000 2.370 129 V HA 0.547 4.667 4.120 0.000 0.000 0.279 129 V C -0.134 175.939 176.094 -0.035 0.000 1.029 129 V CA -0.479 61.812 62.300 -0.015 0.000 0.870 129 V CB 1.531 33.330 31.823 -0.041 0.000 0.984 129 V HN 0.600 nan 8.190 nan 0.000 0.451 130 V N 3.894 123.795 119.914 -0.022 0.000 2.604 130 V HA 0.811 4.931 4.120 0.000 0.000 0.305 130 V C -0.082 175.995 176.094 -0.028 0.000 1.043 130 V CA -0.181 62.106 62.300 -0.023 0.000 0.888 130 V CB 2.090 33.912 31.823 -0.001 0.000 0.995 130 V HN 0.950 nan 8.190 nan 0.000 0.429 131 S N 2.016 117.697 115.700 -0.033 0.000 2.607 131 S HA 0.596 5.066 4.470 0.000 0.000 0.273 131 S C 0.354 174.941 174.600 -0.021 0.000 1.148 131 S CA 0.218 58.398 58.200 -0.032 0.000 0.833 131 S CB 2.261 65.433 63.200 -0.047 0.000 1.130 131 S HN 0.979 nan 8.310 nan 0.000 0.470 132 S N 0.778 116.466 115.700 -0.020 0.000 2.604 132 S HA 0.302 4.772 4.470 0.000 0.000 0.235 132 S C 0.106 174.696 174.600 -0.018 0.000 1.043 132 S CA -0.079 58.119 58.200 -0.003 0.000 0.997 132 S CB -0.112 63.089 63.200 0.002 0.000 0.956 132 S HN 0.614 nan 8.310 nan 0.000 0.535 133 V N 4.355 124.240 119.914 -0.047 0.000 2.715 133 V HA 0.368 4.488 4.120 0.000 0.000 0.299 133 V C -2.432 173.646 176.094 -0.026 0.000 1.054 133 V CA -1.497 60.763 62.300 -0.067 0.000 1.077 133 V CB 0.205 31.983 31.823 -0.075 0.000 0.972 133 V HN 0.275 nan 8.190 nan 0.000 0.484 134 P HA 0.399 nan 4.420 nan 0.000 0.297 134 P C -0.649 176.655 177.300 0.008 0.000 1.319 134 P CA -0.588 62.530 63.100 0.031 0.000 0.810 134 P CB 0.793 32.552 31.700 0.098 0.000 0.947 135 L N 2.435 123.659 121.223 0.002 0.000 2.513 135 L HA 0.221 4.561 4.340 0.000 0.000 0.272 135 L C 1.533 178.414 176.870 0.017 0.000 1.187 135 L CA 0.362 55.201 54.840 -0.001 0.000 0.895 135 L CB -0.791 41.267 42.059 -0.001 0.000 1.147 135 L HN 0.803 nan 8.230 nan 0.000 0.483 136 G N 2.918 111.727 108.800 0.015 0.000 2.305 136 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 136 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 136 G C 0.778 175.697 174.900 0.032 0.000 1.036 136 G CA 0.323 45.441 45.100 0.030 0.000 0.887 136 G HN 1.033 nan 8.290 nan 0.000 0.505 137 G N -1.286 107.529 108.800 0.024 0.000 2.986 137 G HA2 0.525 4.485 3.960 0.000 0.000 0.213 137 G HA3 0.525 4.485 3.960 0.000 0.000 0.213 137 G C 1.540 176.454 174.900 0.023 0.000 1.156 137 G CA 1.459 46.577 45.100 0.031 0.000 0.763 137 G HN 1.973 nan 8.290 nan 0.000 0.547 138 G N 0.033 108.844 108.800 0.019 0.000 2.175 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 138 G C 0.861 175.761 174.900 0.000 0.000 0.982 138 G CA 0.340 45.451 45.100 0.018 0.000 0.641 138 G HN 0.516 nan 8.290 nan 0.000 0.527 139 L N 0.637 121.851 121.223 -0.015 0.000 2.791 139 L HA 0.566 4.907 4.340 0.000 0.000 0.239 139 L C 1.275 178.121 176.870 -0.041 0.000 1.203 139 L CA 0.317 55.133 54.840 -0.040 0.000 1.002 139 L CB 0.317 42.327 42.059 -0.082 0.000 1.295 139 L HN 0.368 nan 8.230 nan 0.000 0.504 140 S N 0.658 116.342 115.700 -0.027 0.000 3.578 140 S HA -0.160 4.310 4.470 0.000 0.000 0.449 140 S C 1.320 175.887 174.600 -0.054 0.000 0.853 140 S CA 0.448 58.630 58.200 -0.030 0.000 1.348 140 S CB -0.592 62.601 63.200 -0.011 0.000 0.907 140 S HN 0.736 nan 8.310 nan 0.000 0.627 141 S N 0.809 116.466 115.700 -0.072 0.000 2.522 141 S HA -0.027 4.443 4.470 0.000 0.000 0.227 141 S C 1.916 176.414 174.600 -0.171 0.000 0.986 141 S CA 0.838 58.978 58.200 -0.099 0.000 0.929 141 S CB -0.104 63.044 63.200 -0.088 0.000 0.769 141 S HN 1.065 nan 8.310 nan 0.000 0.529 142 S N 3.012 118.594 115.700 -0.197 0.000 2.336 142 S HA 0.204 4.674 4.470 0.000 0.000 0.216 142 S C 2.185 176.698 174.600 -0.146 0.000 1.032 142 S CA 0.555 58.555 58.200 -0.334 0.000 0.973 142 S CB -1.118 61.962 63.200 -0.201 0.000 0.888 142 S HN 0.670 nan 8.310 nan 0.000 0.455 143 A N 1.707 124.505 122.820 -0.036 0.000 1.930 143 A HA 0.003 4.323 4.320 0.000 0.000 0.217 143 A C 2.394 179.985 177.584 0.013 0.000 1.175 143 A CA 1.839 53.890 52.037 0.024 0.000 0.627 143 A CB -1.304 17.726 19.000 0.049 0.000 0.815 143 A HN 0.583 nan 8.150 nan 0.000 0.443 144 S N -0.600 115.090 115.700 -0.017 0.000 2.383 144 S HA -0.183 4.287 4.470 0.000 0.000 0.229 144 S C 1.926 176.526 174.600 -0.000 0.000 1.030 144 S CA 1.717 59.909 58.200 -0.013 0.000 1.002 144 S CB -0.441 62.739 63.200 -0.035 0.000 0.829 144 S HN 0.525 nan 8.310 nan 0.000 0.467 145 L N 1.471 122.678 121.223 -0.027 0.000 2.072 145 L HA 0.092 4.432 4.340 0.000 0.000 0.205 145 L C 2.199 179.121 176.870 0.088 0.000 1.079 145 L CA 2.011 56.853 54.840 0.004 0.000 0.752 145 L CB -0.833 41.182 42.059 -0.073 0.000 0.906 145 L HN 0.352 nan 8.230 nan 0.000 0.436 146 E N -0.991 119.273 120.200 0.108 0.000 2.047 146 E HA -0.177 4.173 4.350 0.000 0.000 0.191 146 E C 2.174 178.892 176.600 0.198 0.000 0.987 146 E CA 1.468 57.984 56.400 0.194 0.000 0.799 146 E CB -0.329 29.494 29.700 0.204 0.000 0.752 146 E HN 0.344 nan 8.360 nan 0.000 0.449 147 V N 1.631 121.626 119.914 0.135 0.000 2.332 147 V HA -0.309 3.811 4.120 0.000 0.000 0.248 147 V C 2.357 178.544 176.094 0.155 0.000 1.055 147 V CA 1.925 64.302 62.300 0.127 0.000 1.038 147 V CB -0.785 31.072 31.823 0.056 0.000 0.651 147 V HN 0.349 nan 8.190 nan 0.000 0.450 148 A N -0.297 122.589 122.820 0.111 0.000 1.908 148 A HA -0.251 4.069 4.320 0.000 0.000 0.218 148 A C 2.403 180.065 177.584 0.130 0.000 1.181 148 A CA 2.649 54.744 52.037 0.096 0.000 0.627 148 A CB -1.030 18.001 19.000 0.051 0.000 0.818 148 A HN 0.522 nan 8.150 nan 0.000 0.445 149 T N -1.681 112.963 114.554 0.149 0.000 2.674 149 T HA -0.187 4.163 4.350 0.000 0.000 0.265 149 T C 1.790 176.589 174.700 0.166 0.000 1.039 149 T CA 1.650 63.841 62.100 0.151 0.000 1.150 149 T CB -0.517 68.464 68.868 0.189 0.000 0.864 149 T HN 0.530 nan 8.240 nan 0.000 0.427 150 Y N 1.898 122.272 120.300 0.123 0.000 2.081 150 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 150 Y C 2.750 178.721 175.900 0.118 0.000 1.163 150 Y CA 1.933 60.123 58.100 0.151 0.000 1.135 150 Y CB -0.741 37.818 38.460 0.166 0.000 0.970 150 Y HN 0.143 nan 8.280 nan 0.000 0.498 151 T N 0.618 115.373 114.554 0.334 0.000 2.737 151 T HA -0.261 4.089 4.350 0.000 0.000 0.269 151 T C 1.482 176.226 174.700 0.072 0.000 1.040 151 T CA 1.630 63.856 62.100 0.210 0.000 1.142 151 T CB -0.731 68.233 68.868 0.161 0.000 0.861 151 T HN 0.441 nan 8.240 nan 0.000 0.456 152 F N 1.739 121.613 119.950 -0.127 0.000 2.084 152 F HA 0.015 4.542 4.527 0.000 0.000 0.296 152 F C 1.955 177.522 175.800 -0.389 0.000 1.111 152 F CA 1.048 58.895 58.000 -0.254 0.000 1.224 152 F CB -0.571 38.243 39.000 -0.310 0.000 0.991 152 F HN 0.023 nan 8.300 nan 0.000 0.471 153 L N 0.228 121.177 121.223 -0.456 0.000 2.051 153 L HA -0.325 4.015 4.340 0.000 0.000 0.214 153 L C 2.468 178.898 176.870 -0.733 0.000 1.076 153 L CA 1.732 56.081 54.840 -0.820 0.000 0.758 153 L CB -1.146 40.220 42.059 -1.156 0.000 0.890 153 L HN 0.293 nan 8.230 nan 0.000 0.433 154 Q N -0.477 119.082 119.800 -0.401 0.000 2.248 154 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 154 Q C 2.169 178.070 176.000 -0.165 0.000 0.984 154 Q CA 1.190 56.950 55.803 -0.071 0.000 0.875 154 Q CB -0.102 28.684 28.738 0.080 0.000 0.910 154 Q HN 0.543 nan 8.270 nan 0.000 0.433 155 Q N -0.201 119.401 119.800 -0.331 0.000 2.302 155 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 155 Q C 1.954 177.709 176.000 -0.408 0.000 0.936 155 Q CA 0.690 56.283 55.803 -0.351 0.000 0.886 155 Q CB 0.191 28.674 28.738 -0.425 0.000 0.986 155 Q HN 0.409 nan 8.270 nan 0.000 0.487 156 L N -1.649 119.251 121.223 -0.539 0.000 2.249 156 L HA 0.102 4.442 4.340 0.000 0.000 0.207 156 L C 1.060 177.780 176.870 -0.251 0.000 1.090 156 L CA 0.383 54.963 54.840 -0.434 0.000 0.802 156 L CB 0.404 42.160 42.059 -0.505 0.000 0.947 156 L HN 0.118 nan 8.230 nan 0.000 0.453 157 C N 1.144 120.316 119.300 -0.214 0.000 2.996 157 C HA 0.283 4.743 4.460 0.000 0.000 0.221 157 C C -2.466 172.582 174.990 0.096 0.000 1.122 157 C CA -1.696 57.294 59.018 -0.046 0.000 1.040 157 C CB -0.518 27.217 27.740 -0.008 0.000 1.804 157 C HN 0.035 nan 8.230 nan 0.000 0.659 158 P HA 0.027 nan 4.420 nan 0.000 0.265 158 P C -0.096 177.256 177.300 0.087 0.000 1.151 158 P CA 1.241 64.380 63.100 0.064 0.000 0.755 158 P CB 0.629 32.335 31.700 0.011 0.000 0.756 159 D N 0.973 121.416 120.400 0.072 0.000 2.494 159 D HA 0.361 5.001 4.640 0.000 0.000 0.259 159 D C -0.665 175.627 176.300 -0.013 0.000 1.109 159 D CA -0.883 53.102 54.000 -0.026 0.000 1.040 159 D CB 0.737 41.426 40.800 -0.185 0.000 1.175 159 D HN 0.304 nan 8.370 nan 0.000 0.584 160 S N -1.421 114.258 115.700 -0.035 0.000 2.395 160 S HA 0.695 5.165 4.470 0.000 0.000 0.207 160 S C -0.040 174.543 174.600 -0.029 0.000 1.454 160 S CA -0.450 57.736 58.200 -0.023 0.000 1.211 160 S CB 0.317 63.505 63.200 -0.020 0.000 1.093 160 S HN 0.938 nan 8.310 nan 0.000 0.472 161 G N 1.178 109.962 108.800 -0.026 0.000 2.550 161 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 161 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 161 G C -0.552 174.326 174.900 -0.038 0.000 1.402 161 G CA -0.138 44.944 45.100 -0.031 0.000 0.784 161 G HN 0.787 nan 8.290 nan 0.000 0.482 162 T N -1.240 113.288 114.554 -0.044 0.000 2.868 162 T HA 0.400 4.750 4.350 0.000 0.000 0.292 162 T C 1.653 176.294 174.700 -0.098 0.000 1.028 162 T CA -0.329 61.736 62.100 -0.058 0.000 1.059 162 T CB 0.894 69.736 68.868 -0.042 0.000 0.991 162 T HN 0.387 nan 8.240 nan 0.000 0.531 163 I N 1.693 122.186 120.570 -0.128 0.000 2.179 163 I HA -0.150 4.020 4.170 0.000 0.000 0.242 163 I C 3.059 179.015 176.117 -0.268 0.000 1.088 163 I CA 1.581 62.754 61.300 -0.212 0.000 1.357 163 I CB -1.050 36.809 38.000 -0.236 0.000 1.051 163 I HN 0.901 nan 8.210 nan 0.000 0.409 164 A N 1.216 123.918 122.820 -0.197 0.000 1.869 164 A HA -0.340 3.980 4.320 0.000 0.000 0.218 164 A C 2.585 180.120 177.584 -0.080 0.000 1.203 164 A CA 2.640 54.621 52.037 -0.094 0.000 0.638 164 A CB -1.227 17.799 19.000 0.043 0.000 0.831 164 A HN 0.470 nan 8.150 nan 0.000 0.450 165 A N -0.767 122.006 122.820 -0.077 0.000 2.009 165 A HA -0.280 4.040 4.320 0.000 0.000 0.222 165 A C 2.246 179.747 177.584 -0.139 0.000 1.175 165 A CA 2.028 54.021 52.037 -0.074 0.000 0.651 165 A CB -0.542 18.421 19.000 -0.061 0.000 0.815 165 A HN 0.628 nan 8.150 nan 0.000 0.459 166 R N -1.028 119.318 120.500 -0.256 0.000 2.062 166 R HA 0.023 4.363 4.340 0.000 0.000 0.229 166 R C 2.636 178.689 176.300 -0.412 0.000 1.128 166 R CA 1.068 56.852 56.100 -0.527 0.000 0.960 166 R CB -0.493 29.433 30.300 -0.624 0.000 0.855 166 R HN 0.517 nan 8.270 nan 0.000 0.432 167 A N 1.632 124.297 122.820 -0.257 0.000 1.851 167 A HA -0.251 4.069 4.320 0.000 0.000 0.216 167 A C 2.062 179.631 177.584 -0.025 0.000 1.195 167 A CA 1.476 53.456 52.037 -0.096 0.000 0.622 167 A CB -0.688 18.334 19.000 0.037 0.000 0.831 167 A HN 0.354 nan 8.150 nan 0.000 0.444 168 Q N -0.752 119.042 119.800 -0.009 0.000 2.290 168 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 168 Q C 2.034 177.999 176.000 -0.058 0.000 0.991 168 Q CA 1.658 57.448 55.803 -0.021 0.000 0.893 168 Q CB -0.505 28.223 28.738 -0.018 0.000 0.913 168 Q HN 0.499 nan 8.270 nan 0.000 0.428 169 V N -0.456 119.430 119.914 -0.046 0.000 2.488 169 V HA -0.210 3.910 4.120 0.000 0.000 0.246 169 V C 2.161 178.286 176.094 0.052 0.000 1.046 169 V CA 1.163 63.475 62.300 0.020 0.000 1.053 169 V CB -0.079 31.854 31.823 0.182 0.000 0.679 169 V HN 0.502 nan 8.190 nan 0.000 0.458 170 C N -0.941 118.393 119.300 0.056 0.000 2.476 170 C HA -0.152 4.308 4.460 0.000 0.000 0.278 170 C C 2.709 177.768 174.990 0.116 0.000 1.274 170 C CA 1.149 60.239 59.018 0.120 0.000 1.713 170 C CB -0.882 26.917 27.740 0.097 0.000 2.039 170 C HN 0.617 nan 8.230 nan 0.000 0.484 171 Q N 0.630 120.476 119.800 0.077 0.000 2.096 171 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 171 Q C 2.245 178.286 176.000 0.068 0.000 0.982 171 Q CA 2.088 57.956 55.803 0.109 0.000 0.850 171 Q CB -0.207 28.564 28.738 0.054 0.000 0.901 171 Q HN 0.688 nan 8.270 nan 0.000 0.422 172 Q N 0.122 119.853 119.800 -0.116 0.000 2.050 172 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 172 Q C 1.811 177.749 176.000 -0.105 0.000 0.980 172 Q CA 2.003 57.650 55.803 -0.261 0.000 0.840 172 Q CB -0.517 27.886 28.738 -0.558 0.000 0.898 172 Q HN 0.444 nan 8.270 nan 0.000 0.424 173 A N 0.537 123.349 122.820 -0.014 0.000 1.869 173 A HA -0.337 3.983 4.320 0.000 0.000 0.218 173 A C 2.077 179.813 177.584 0.253 0.000 1.203 173 A CA 2.084 54.244 52.037 0.206 0.000 0.638 173 A CB -1.091 18.039 19.000 0.217 0.000 0.831 173 A HN 0.649 nan 8.150 nan 0.000 0.450 174 E N -1.220 119.117 120.200 0.229 0.000 2.058 174 E HA -0.253 4.097 4.350 0.000 0.000 0.194 174 E C 1.980 178.673 176.600 0.155 0.000 0.997 174 E CA 1.475 57.994 56.400 0.197 0.000 0.801 174 E CB -0.270 29.584 29.700 0.256 0.000 0.746 174 E HN 0.805 nan 8.360 nan 0.000 0.450 175 H N -0.832 118.273 119.070 0.060 0.000 2.270 175 H HA -0.065 4.491 4.556 0.000 0.000 0.299 175 H C 2.383 177.741 175.328 0.050 0.000 1.077 175 H CA 1.662 57.734 56.048 0.040 0.000 1.294 175 H CB 0.076 29.852 29.762 0.024 0.000 1.371 175 H HN 0.185 nan 8.280 nan 0.000 0.491 176 S N -0.167 115.689 115.700 0.259 0.000 2.406 176 S HA -0.040 4.430 4.470 0.000 0.000 0.224 176 S C 1.792 176.452 174.600 0.101 0.000 1.030 176 S CA 0.621 58.952 58.200 0.217 0.000 0.958 176 S CB -0.011 63.432 63.200 0.405 0.000 0.811 176 S HN 0.170 nan 8.310 nan 0.000 0.489 177 F N 1.143 121.126 119.950 0.054 0.000 2.317 177 F HA 0.360 4.887 4.527 0.000 0.000 0.290 177 F C 2.235 177.945 175.800 -0.151 0.000 1.075 177 F CA 0.606 58.586 58.000 -0.033 0.000 1.380 177 F CB -0.304 38.688 39.000 -0.013 0.000 1.093 177 F HN 0.153 nan 8.300 nan 0.000 0.524 178 A N -0.145 122.653 122.820 -0.036 0.000 2.308 178 A HA 0.498 4.818 4.320 0.000 0.000 0.217 178 A C 1.389 178.897 177.584 -0.127 0.000 1.216 178 A CA 0.537 52.437 52.037 -0.229 0.000 0.864 178 A CB -1.224 17.463 19.000 -0.521 0.000 0.902 178 A HN 0.465 nan 8.150 nan 0.000 0.499 182 C N -0.929 118.196 119.300 -0.292 0.000 2.776 182 C HA 0.828 5.288 4.460 0.000 0.000 0.300 182 C C 1.440 176.675 174.990 0.409 0.000 1.462 182 C CA 0.702 59.802 59.018 0.136 0.000 2.246 182 C CB 0.327 28.112 27.740 0.075 0.000 2.203 182 C HN 0.584 nan 8.230 nan 0.000 0.701 183 G N -0.435 108.623 108.800 0.431 0.000 2.773 183 G HA2 0.631 4.591 3.960 0.000 0.000 0.186 183 G HA3 0.631 4.591 3.960 0.000 0.000 0.186 183 G C -0.275 174.757 174.900 0.221 0.000 1.411 183 G CA -0.802 44.519 45.100 0.369 0.000 1.054 183 G HN 0.909 nan 8.290 nan 0.000 0.579 187 Q N 0.494 120.388 119.800 0.156 0.000 2.083 187 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 187 Q C 1.808 177.876 176.000 0.114 0.000 0.969 187 Q CA 0.889 56.766 55.803 0.124 0.000 0.838 187 Q CB -0.366 28.450 28.738 0.130 0.000 0.900 187 Q HN 0.274 nan 8.270 nan 0.000 0.436 188 F N 1.672 121.616 119.950 -0.010 0.000 2.000 188 F HA -0.259 4.268 4.527 0.000 0.000 0.296 188 F C 2.458 178.249 175.800 -0.015 0.000 1.159 188 F CA 1.375 59.365 58.000 -0.017 0.000 1.183 188 F CB -0.972 38.024 39.000 -0.008 0.000 0.959 188 F HN 0.045 nan 8.300 nan 0.000 0.490 189 I N -0.507 120.203 120.570 0.234 0.000 2.143 189 I HA -0.374 3.796 4.170 0.000 0.000 0.245 189 I C 2.601 178.744 176.117 0.044 0.000 1.068 189 I CA 1.940 63.308 61.300 0.112 0.000 1.326 189 I CB -1.011 37.045 38.000 0.094 0.000 1.028 189 I HN 0.183 nan 8.210 nan 0.000 0.412 190 S N -0.277 115.446 115.700 0.038 0.000 2.387 190 S HA -0.089 4.381 4.470 0.000 0.000 0.230 190 S C 1.165 175.754 174.600 -0.019 0.000 1.035 190 S CA 0.818 59.023 58.200 0.009 0.000 1.014 190 S CB -0.435 62.773 63.200 0.014 0.000 0.836 190 S HN 0.320 nan 8.310 nan 0.000 0.466 194 Q N 0.536 120.326 119.800 -0.017 0.000 2.280 194 Q HA 0.223 4.563 4.340 0.000 0.000 0.259 194 Q C -0.605 175.406 176.000 0.018 0.000 0.964 194 Q CA -0.806 54.967 55.803 -0.050 0.000 0.844 194 Q CB 2.656 31.283 28.738 -0.183 0.000 1.334 194 Q HN 0.721 nan 8.270 nan 0.000 0.423 195 K N -0.005 120.408 120.400 0.021 0.000 2.548 195 K HA -0.033 4.287 4.320 0.000 0.000 0.277 195 K C 1.010 177.707 176.600 0.161 0.000 1.001 195 K CA 1.866 58.189 56.287 0.060 0.000 1.102 195 K CB 0.047 32.569 32.500 0.036 0.000 0.848 195 K HN 0.916 nan 8.250 nan 0.000 0.487 196 G N 2.401 111.273 108.800 0.120 0.000 2.189 196 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 196 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 196 G C -0.326 174.598 174.900 0.040 0.000 0.975 196 G CA 0.705 45.858 45.100 0.089 0.000 0.644 196 G HN 0.761 nan 8.290 nan 0.000 0.537 197 H N -0.297 118.760 119.070 -0.021 0.000 2.754 197 H HA 0.865 5.421 4.556 0.000 0.000 0.352 197 H C 0.481 175.796 175.328 -0.021 0.000 1.213 197 H CA 0.306 56.342 56.048 -0.020 0.000 1.244 197 H CB 1.767 31.523 29.762 -0.010 0.000 1.843 197 H HN 0.642 nan 8.280 nan 0.000 0.587 198 A N 0.515 123.398 122.820 0.104 0.000 2.485 198 A HA 0.721 5.041 4.320 0.000 0.000 0.292 198 A C -1.668 175.969 177.584 0.087 0.000 1.147 198 A CA -0.585 51.487 52.037 0.059 0.000 0.750 198 A CB 1.178 20.181 19.000 0.005 0.000 1.331 198 A HN 0.438 nan 8.150 nan 0.000 0.419 199 L N 0.578 121.843 121.223 0.071 0.000 2.441 199 L HA 0.487 4.827 4.340 0.000 0.000 0.270 199 L C -1.056 175.849 176.870 0.059 0.000 0.973 199 L CA -0.287 54.599 54.840 0.076 0.000 0.842 199 L CB 1.845 43.955 42.059 0.085 0.000 1.239 199 L HN 0.703 nan 8.230 nan 0.000 0.406 200 L N 5.924 127.178 121.223 0.052 0.000 2.261 200 L HA 0.578 4.918 4.340 0.000 0.000 0.289 200 L C -0.855 176.025 176.870 0.017 0.000 1.059 200 L CA 0.356 55.215 54.840 0.032 0.000 0.816 200 L CB 0.289 42.366 42.059 0.030 0.000 1.191 200 L HN 0.446 nan 8.230 nan 0.000 0.431 201 I N 4.569 125.133 120.570 -0.009 0.000 2.359 201 I HA 0.277 4.447 4.170 0.000 0.000 0.294 201 I C -0.320 175.743 176.117 -0.090 0.000 0.987 201 I CA -0.456 60.813 61.300 -0.052 0.000 1.225 201 I CB 1.460 39.395 38.000 -0.108 0.000 1.366 201 I HN 0.543 nan 8.210 nan 0.000 0.466 202 D N 5.979 126.324 120.400 -0.092 0.000 2.428 202 D HA 0.157 4.797 4.640 0.000 0.000 0.221 202 D C 0.414 176.629 176.300 -0.141 0.000 1.123 202 D CA -0.428 53.516 54.000 -0.093 0.000 0.869 202 D CB 1.150 41.916 40.800 -0.056 0.000 1.032 202 D HN 0.573 nan 8.370 nan 0.000 0.506 203 C N 4.024 123.227 119.300 -0.161 0.000 2.526 203 C HA 0.070 4.530 4.460 0.000 0.000 0.286 203 C C 2.081 176.995 174.990 -0.126 0.000 1.416 203 C CA -0.147 58.756 59.018 -0.191 0.000 1.671 203 C CB -1.273 26.370 27.740 -0.162 0.000 1.650 203 C HN 0.591 nan 8.230 nan 0.000 0.590 204 R N 1.056 121.499 120.500 -0.095 0.000 2.144 204 R HA -0.017 4.323 4.340 0.000 0.000 0.195 204 R C 2.255 178.527 176.300 -0.047 0.000 1.077 204 R CA 1.579 57.642 56.100 -0.060 0.000 1.120 204 R CB -0.566 29.704 30.300 -0.050 0.000 1.060 204 R HN 0.485 nan 8.270 nan 0.000 0.520 205 S N 0.609 116.281 115.700 -0.047 0.000 2.446 205 S HA 0.081 4.551 4.470 0.000 0.000 0.225 205 S C 1.388 175.976 174.600 -0.021 0.000 1.016 205 S CA 0.743 58.927 58.200 -0.027 0.000 0.943 205 S CB -0.031 63.157 63.200 -0.021 0.000 0.786 205 S HN 0.485 nan 8.310 nan 0.000 0.508 206 L N -0.114 121.072 121.223 -0.061 0.000 4.800 206 L HA -0.160 4.180 4.340 0.000 0.000 0.412 206 L C 0.134 177.022 176.870 0.030 0.000 1.063 206 L CA 0.681 55.482 54.840 -0.065 0.000 1.114 206 L CB -1.798 40.285 42.059 0.039 0.000 2.089 206 L HN 0.568 nan 8.230 nan 0.000 0.686 207 E N 0.447 120.650 120.200 0.006 0.000 2.283 207 E HA 0.405 4.755 4.350 0.000 0.000 0.278 207 E C -0.034 176.586 176.600 0.034 0.000 1.027 207 E CA -0.065 56.355 56.400 0.034 0.000 0.843 207 E CB 1.122 30.833 29.700 0.017 0.000 1.062 207 E HN 0.064 nan 8.360 nan 0.000 0.401 208 T N 1.929 116.522 114.554 0.064 0.000 2.940 208 T HA 0.497 4.847 4.350 0.000 0.000 0.288 208 T C -0.985 173.746 174.700 0.050 0.000 1.033 208 T CA -0.706 61.435 62.100 0.069 0.000 1.033 208 T CB 1.619 70.555 68.868 0.113 0.000 1.079 208 T HN 0.301 nan 8.240 nan 0.000 0.496 209 S N 1.370 117.101 115.700 0.052 0.000 2.575 209 S HA 0.518 4.988 4.470 0.000 0.000 0.278 209 S C -1.103 173.539 174.600 0.071 0.000 1.139 209 S CA -0.667 57.563 58.200 0.051 0.000 0.954 209 S CB 0.909 64.132 63.200 0.038 0.000 1.054 209 S HN 0.461 nan 8.310 nan 0.000 0.483 210 L N 2.922 124.201 121.223 0.094 0.000 2.282 210 L HA 0.606 4.946 4.340 0.000 0.000 0.288 210 L C -0.822 176.158 176.870 0.184 0.000 1.033 210 L CA -0.588 54.357 54.840 0.175 0.000 0.807 210 L CB 1.353 43.542 42.059 0.217 0.000 1.209 210 L HN 0.383 nan 8.230 nan 0.000 0.423 211 V N 4.729 124.719 119.914 0.127 0.000 2.350 211 V HA 0.340 4.460 4.120 0.000 0.000 0.285 211 V C -2.219 173.767 176.094 -0.180 0.000 1.014 211 V CA -1.966 60.327 62.300 -0.012 0.000 0.831 211 V CB 1.350 33.169 31.823 -0.008 0.000 1.000 211 V HN 0.538 nan 8.190 nan 0.000 0.433 212 P HA 0.198 nan 4.420 nan 0.000 0.266 212 P C -0.185 176.955 177.300 -0.268 0.000 1.215 212 P CA 0.397 63.198 63.100 -0.498 0.000 0.763 212 P CB 0.415 31.901 31.700 -0.358 0.000 0.806 213 L N 2.727 123.802 121.223 -0.248 0.000 2.999 213 L HA 0.154 4.494 4.340 0.000 0.000 0.263 213 L C 0.591 177.382 176.870 -0.131 0.000 1.320 213 L CA 0.034 54.768 54.840 -0.177 0.000 0.913 213 L CB 0.090 42.058 42.059 -0.152 0.000 1.296 213 L HN 0.276 nan 8.230 nan 0.000 0.546 214 S N -2.916 112.717 115.700 -0.112 0.000 2.481 214 S HA 0.206 4.676 4.470 0.000 0.000 0.243 214 S C -0.102 174.475 174.600 -0.038 0.000 1.152 214 S CA -0.673 57.488 58.200 -0.066 0.000 1.168 214 S CB -0.031 63.133 63.200 -0.059 0.000 0.835 214 S HN 0.235 nan 8.310 nan 0.000 0.474 215 D N 2.697 123.072 120.400 -0.041 0.000 2.349 215 D HA 0.349 4.989 4.640 0.000 0.000 0.232 215 D C -1.856 174.440 176.300 -0.007 0.000 1.071 215 D CA -2.127 51.874 54.000 0.002 0.000 0.832 215 D CB 2.118 42.962 40.800 0.072 0.000 1.086 215 D HN 0.086 nan 8.370 nan 0.000 0.504 216 P HA 0.074 nan 4.420 nan 0.000 0.241 216 P C 0.665 177.983 177.300 0.030 0.000 1.191 216 P CA 0.454 63.562 63.100 0.014 0.000 0.771 216 P CB 0.551 32.260 31.700 0.015 0.000 0.929 217 K N -1.335 119.098 120.400 0.055 0.000 2.367 217 K HA 0.130 4.451 4.320 0.000 0.000 0.194 217 K C 0.536 177.203 176.600 0.112 0.000 1.027 217 K CA -0.298 56.041 56.287 0.088 0.000 1.075 217 K CB 0.129 32.696 32.500 0.110 0.000 0.845 217 K HN 0.076 nan 8.250 nan 0.000 0.529 218 L N 0.278 121.526 121.223 0.043 0.000 2.387 218 L HA 0.597 4.937 4.340 0.000 0.000 0.266 218 L C -1.022 175.821 176.870 -0.046 0.000 1.059 218 L CA -0.499 54.301 54.840 -0.067 0.000 0.801 218 L CB 1.472 43.335 42.059 -0.328 0.000 1.223 218 L HN 0.032 nan 8.230 nan 0.000 0.456 219 A N 2.216 125.003 122.820 -0.054 0.000 2.594 219 A HA 0.663 4.983 4.320 0.000 0.000 0.296 219 A C -1.893 175.682 177.584 -0.015 0.000 1.061 219 A CA -0.512 51.514 52.037 -0.018 0.000 0.689 219 A CB 1.279 20.293 19.000 0.023 0.000 1.280 219 A HN 0.387 nan 8.150 nan 0.000 0.406 220 V N 2.318 122.229 119.914 -0.005 0.000 2.378 220 V HA 0.503 4.623 4.120 0.000 0.000 0.288 220 V C -0.891 175.234 176.094 0.053 0.000 1.016 220 V CA -0.454 61.855 62.300 0.015 0.000 0.840 220 V CB 1.215 33.036 31.823 -0.005 0.000 0.994 220 V HN 0.773 nan 8.190 nan 0.000 0.431 221 L N 7.256 128.521 121.223 0.069 0.000 2.280 221 L HA 0.615 4.955 4.340 0.000 0.000 0.287 221 L C -0.420 176.522 176.870 0.120 0.000 1.023 221 L CA -0.067 54.833 54.840 0.100 0.000 0.819 221 L CB 1.063 43.173 42.059 0.086 0.000 1.212 221 L HN 0.511 nan 8.230 nan 0.000 0.420 222 I N 4.547 125.219 120.570 0.170 0.000 2.312 222 I HA 0.318 4.488 4.170 0.000 0.000 0.290 222 I C -0.203 176.028 176.117 0.190 0.000 1.008 222 I CA -0.187 61.218 61.300 0.175 0.000 1.226 222 I CB 1.415 39.541 38.000 0.210 0.000 1.371 222 I HN 0.523 nan 8.210 nan 0.000 0.468 223 T N 4.782 119.387 114.554 0.086 0.000 2.791 223 T HA 0.222 4.572 4.350 0.000 0.000 0.288 223 T C -0.061 174.566 174.700 -0.121 0.000 0.999 223 T CA -0.591 61.489 62.100 -0.034 0.000 0.952 223 T CB 0.720 69.571 68.868 -0.028 0.000 0.938 223 T HN 0.341 nan 8.240 nan 0.000 0.444 224 N N 2.201 120.789 118.700 -0.187 0.000 2.439 224 N HA 0.068 4.808 4.740 0.000 0.000 0.243 224 N C 1.493 176.867 175.510 -0.228 0.000 1.088 224 N CA -0.214 52.749 53.050 -0.146 0.000 0.940 224 N CB 1.029 39.469 38.487 -0.079 0.000 1.180 224 N HN 0.646 nan 8.380 nan 0.000 0.505 225 S N 3.209 118.795 115.700 -0.190 0.000 2.440 225 S HA -0.156 4.314 4.470 0.000 0.000 0.238 225 S C 0.723 175.357 174.600 0.056 0.000 1.010 225 S CA 0.835 58.931 58.200 -0.173 0.000 0.972 225 S CB -0.215 62.953 63.200 -0.054 0.000 0.774 225 S HN 0.722 nan 8.310 nan 0.000 0.501 226 N N -0.335 118.374 118.700 0.015 0.000 2.778 226 N HA -0.131 4.609 4.740 0.000 0.000 0.249 226 N C -0.909 174.655 175.510 0.089 0.000 1.069 226 N CA 0.965 54.044 53.050 0.049 0.000 0.831 226 N CB -1.603 36.914 38.487 0.050 0.000 1.142 226 N HN 0.420 nan 8.380 nan 0.000 0.573 227 V N 1.399 121.376 119.914 0.106 0.000 2.370 227 V HA 0.297 4.417 4.120 0.000 0.000 0.283 227 V C 0.666 176.810 176.094 0.083 0.000 1.023 227 V CA -0.365 62.014 62.300 0.133 0.000 0.857 227 V CB 1.792 33.737 31.823 0.203 0.000 0.985 227 V HN 0.011 nan 8.190 nan 0.000 0.443 228 R N 4.613 125.169 120.500 0.092 0.000 2.423 228 R HA 0.296 4.636 4.340 0.000 0.000 0.293 228 R C -0.174 176.193 176.300 0.113 0.000 1.196 228 R CA -0.445 55.695 56.100 0.068 0.000 1.262 228 R CB 0.455 30.794 30.300 0.066 0.000 1.116 228 R HN 0.909 nan 8.270 nan 0.000 0.566 229 H N 1.203 120.324 119.070 0.085 0.000 2.782 229 H HA 0.242 4.798 4.556 0.000 0.000 0.285 229 H C -0.343 174.997 175.328 0.021 0.000 1.093 229 H CA -0.380 55.704 56.048 0.059 0.000 1.410 229 H CB 0.664 30.459 29.762 0.056 0.000 1.439 229 H HN 0.391 nan 8.280 nan 0.000 0.469 234 S N 1.449 117.123 115.700 -0.044 0.000 2.414 234 S HA -0.051 4.419 4.470 0.000 0.000 0.227 234 S C 1.504 176.101 174.600 -0.005 0.000 1.022 234 S CA 0.588 58.772 58.200 -0.027 0.000 0.958 234 S CB -0.310 62.858 63.200 -0.054 0.000 0.797 234 S HN 0.626 nan 8.310 nan 0.000 0.493 235 E N 1.364 121.536 120.200 -0.046 0.000 2.051 235 E HA -0.095 4.255 4.350 0.000 0.000 0.192 235 E C 1.554 178.224 176.600 0.118 0.000 0.991 235 E CA 1.071 57.478 56.400 0.013 0.000 0.799 235 E CB -0.784 28.896 29.700 -0.033 0.000 0.748 235 E HN 0.702 nan 8.360 nan 0.000 0.449 236 Y N 1.981 122.337 120.300 0.094 0.000 1.956 236 Y HA -0.260 4.290 4.550 0.000 0.000 0.258 236 Y C -0.763 175.124 175.900 -0.021 0.000 1.152 236 Y CA 3.166 61.326 58.100 0.100 0.000 1.093 236 Y CB -1.336 37.194 38.460 0.118 0.000 0.945 236 Y HN 0.126 nan 8.280 nan 0.000 0.488 237 P HA -0.219 nan 4.420 nan 0.000 0.218 237 P C 1.706 178.990 177.300 -0.027 0.000 1.146 237 P CA 2.229 65.374 63.100 0.074 0.000 0.820 237 P CB -0.338 31.396 31.700 0.057 0.000 0.778 238 V N 0.399 120.300 119.914 -0.023 0.000 2.221 238 V HA -0.238 3.882 4.120 0.000 0.000 0.242 238 V C 2.655 178.692 176.094 -0.095 0.000 1.041 238 V CA 1.765 64.036 62.300 -0.049 0.000 0.995 238 V CB -1.132 30.666 31.823 -0.041 0.000 0.635 238 V HN -0.021 nan 8.190 nan 0.000 0.448 239 R N 0.284 120.691 120.500 -0.156 0.000 2.168 239 R HA -0.253 4.087 4.340 0.000 0.000 0.242 239 R C 2.311 178.558 176.300 -0.089 0.000 1.123 239 R CA 2.123 58.088 56.100 -0.225 0.000 0.928 239 R CB -1.173 28.895 30.300 -0.387 0.000 0.873 239 R HN 0.449 nan 8.270 nan 0.000 0.434 240 R N 0.457 120.833 120.500 -0.206 0.000 2.165 240 R HA -0.189 4.151 4.340 0.000 0.000 0.254 240 R C 2.432 178.725 176.300 -0.011 0.000 1.153 240 R CA 2.104 58.085 56.100 -0.198 0.000 0.971 240 R CB -0.159 29.847 30.300 -0.489 0.000 0.878 240 R HN 0.321 nan 8.270 nan 0.000 0.449 241 R N -0.138 120.344 120.500 -0.031 0.000 2.090 241 R HA -0.120 4.220 4.340 0.000 0.000 0.228 241 R C 2.368 178.681 176.300 0.022 0.000 1.110 241 R CA 1.427 57.529 56.100 0.003 0.000 0.973 241 R CB -0.234 30.062 30.300 -0.006 0.000 0.869 241 R HN 0.418 nan 8.270 nan 0.000 0.440 242 Q N 0.434 120.241 119.800 0.011 0.000 1.921 242 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 242 Q C 2.503 178.537 176.000 0.057 0.000 0.994 242 Q CA 2.052 57.868 55.803 0.021 0.000 0.857 242 Q CB -0.608 28.125 28.738 -0.009 0.000 0.925 242 Q HN 0.334 nan 8.270 nan 0.000 0.421 243 C N 1.378 120.738 119.300 0.099 0.000 2.347 243 C HA -0.236 4.224 4.460 0.000 0.000 0.270 243 C C 2.378 177.423 174.990 0.092 0.000 1.145 243 C CA 1.479 60.570 59.018 0.123 0.000 1.802 243 C CB -1.337 26.527 27.740 0.207 0.000 2.084 243 C HN 0.553 nan 8.230 nan 0.000 0.446 244 E N 0.590 120.847 120.200 0.096 0.000 2.160 244 E HA -0.229 4.121 4.350 0.000 0.000 0.195 244 E C 1.959 178.591 176.600 0.052 0.000 0.991 244 E CA 1.551 57.995 56.400 0.074 0.000 0.810 244 E CB -0.321 29.421 29.700 0.070 0.000 0.742 244 E HN 0.766 nan 8.360 nan 0.000 0.466 245 E N 0.664 120.892 120.200 0.047 0.000 2.076 245 E HA -0.080 4.270 4.350 0.000 0.000 0.190 245 E C 2.309 178.934 176.600 0.040 0.000 0.979 245 E CA 0.606 57.029 56.400 0.039 0.000 0.807 245 E CB -0.100 29.620 29.700 0.033 0.000 0.761 245 E HN -0.013 nan 8.360 nan 0.000 0.454 246 V N 2.133 122.074 119.914 0.045 0.000 2.231 246 V HA -0.378 3.742 4.120 0.000 0.000 0.250 246 V C 2.497 178.613 176.094 0.036 0.000 1.058 246 V CA 2.180 64.506 62.300 0.044 0.000 1.022 246 V CB -0.926 30.920 31.823 0.037 0.000 0.640 246 V HN 0.395 nan 8.190 nan 0.000 0.445 247 A N 1.155 123.996 122.820 0.034 0.000 1.881 247 A HA -0.378 3.942 4.320 0.000 0.000 0.219 247 A C 2.224 179.824 177.584 0.027 0.000 1.215 247 A CA 3.233 55.287 52.037 0.028 0.000 0.648 247 A CB -0.711 18.309 19.000 0.035 0.000 0.832 247 A HN 0.769 nan 8.150 nan 0.000 0.455 248 R N -0.321 120.198 120.500 0.030 0.000 2.075 248 R HA 0.194 4.534 4.340 0.000 0.000 0.232 248 R C 2.175 178.491 176.300 0.027 0.000 1.126 248 R CA 1.713 57.829 56.100 0.027 0.000 0.963 248 R CB -1.111 29.205 30.300 0.026 0.000 0.858 248 R HN 0.367 nan 8.270 nan 0.000 0.435 249 A N 2.018 124.857 122.820 0.031 0.000 1.940 249 A HA -0.133 4.187 4.320 0.000 0.000 0.221 249 A C 2.059 179.662 177.584 0.032 0.000 1.190 249 A CA 1.808 53.866 52.037 0.034 0.000 0.647 249 A CB -0.726 18.301 19.000 0.044 0.000 0.821 249 A HN 0.379 nan 8.150 nan 0.000 0.457 250 L N -0.993 120.249 121.223 0.030 0.000 2.653 250 L HA 0.225 4.565 4.340 0.000 0.000 0.232 250 L C 1.599 178.481 176.870 0.020 0.000 1.169 250 L CA 0.309 55.165 54.840 0.026 0.000 0.951 250 L CB -1.037 41.037 42.059 0.024 0.000 1.181 250 L HN 0.561 nan 8.230 nan 0.000 0.460 251 G N 0.993 109.805 108.800 0.020 0.000 2.280 251 G HA2 -0.333 3.627 3.960 0.000 0.000 0.282 251 G HA3 -0.333 3.627 3.960 0.000 0.000 0.282 251 G C 0.343 175.252 174.900 0.014 0.000 1.000 251 G CA 0.712 45.822 45.100 0.017 0.000 0.751 251 G HN 0.327 nan 8.290 nan 0.000 0.515 252 K N -0.257 120.151 120.400 0.014 0.000 2.098 252 K HA 0.505 4.825 4.320 0.000 0.000 0.261 252 K C 1.241 177.849 176.600 0.013 0.000 0.987 252 K CA -0.428 55.865 56.287 0.010 0.000 0.916 252 K CB 1.025 33.528 32.500 0.005 0.000 1.039 252 K HN 0.161 nan 8.250 nan 0.000 0.455 253 E N 0.359 120.565 120.200 0.010 0.000 2.047 253 E HA -0.094 4.257 4.350 0.000 0.000 0.191 253 E C -0.206 176.404 176.600 0.017 0.000 0.987 253 E CA 0.998 57.406 56.400 0.013 0.000 0.799 253 E CB 0.285 29.990 29.700 0.009 0.000 0.752 253 E HN 0.623 nan 8.360 nan 0.000 0.449 254 S N -1.682 114.024 115.700 0.009 0.000 2.661 254 S HA 0.298 4.768 4.470 0.000 0.000 0.285 254 S C 0.645 175.243 174.600 -0.003 0.000 1.138 254 S CA -0.899 57.307 58.200 0.010 0.000 0.855 254 S CB 0.886 64.087 63.200 0.003 0.000 1.136 254 S HN 0.162 nan 8.310 nan 0.000 0.484 255 L N 0.348 121.566 121.223 -0.009 0.000 2.551 255 L HA 0.042 4.382 4.340 0.000 0.000 0.228 255 L C 2.647 179.487 176.870 -0.051 0.000 1.153 255 L CA 0.774 55.596 54.840 -0.029 0.000 0.851 255 L CB -0.683 41.355 42.059 -0.035 0.000 0.959 255 L HN 0.784 nan 8.230 nan 0.000 0.451 256 R N 0.974 121.446 120.500 -0.047 0.000 2.082 256 R HA -0.185 4.155 4.340 0.000 0.000 0.234 256 R C 2.158 178.432 176.300 -0.044 0.000 1.136 256 R CA 1.554 57.622 56.100 -0.054 0.000 0.935 256 R CB -0.168 30.103 30.300 -0.048 0.000 0.842 256 R HN 0.207 nan 8.270 nan 0.000 0.430 257 E N 0.238 120.420 120.200 -0.030 0.000 2.114 257 E HA -0.137 4.213 4.350 0.000 0.000 0.199 257 E C 0.490 177.075 176.600 -0.025 0.000 1.008 257 E CA 0.973 57.359 56.400 -0.023 0.000 0.810 257 E CB -0.741 28.951 29.700 -0.012 0.000 0.739 257 E HN 0.195 nan 8.360 nan 0.000 0.456 258 V N 2.138 122.034 119.914 -0.029 0.000 2.715 258 V HA -0.013 4.107 4.120 0.000 0.000 0.299 258 V C 0.574 176.641 176.094 -0.045 0.000 1.054 258 V CA 0.277 62.558 62.300 -0.032 0.000 1.077 258 V CB 1.048 32.851 31.823 -0.033 0.000 0.972 258 V HN 0.134 nan 8.190 nan 0.000 0.484 259 Q N 2.134 121.911 119.800 -0.037 0.000 2.337 259 Q HA 0.269 4.609 4.340 0.000 0.000 0.266 259 Q C 0.632 176.607 176.000 -0.041 0.000 1.023 259 Q CA -0.909 54.869 55.803 -0.041 0.000 0.829 259 Q CB 2.068 30.788 28.738 -0.030 0.000 1.306 259 Q HN 0.649 nan 8.270 nan 0.000 0.449 260 L N 3.300 124.491 121.223 -0.054 0.000 2.119 260 L HA -0.328 4.012 4.340 0.000 0.000 0.226 260 L C 1.303 178.164 176.870 -0.016 0.000 1.093 260 L CA 2.337 57.147 54.840 -0.051 0.000 0.806 260 L CB -0.323 41.707 42.059 -0.049 0.000 0.902 260 L HN 0.695 nan 8.230 nan 0.000 0.444 261 E N -0.302 119.895 120.200 -0.005 0.000 2.112 261 E HA -0.119 4.231 4.350 0.000 0.000 0.190 261 E C 1.952 178.568 176.600 0.028 0.000 0.979 261 E CA 1.240 57.648 56.400 0.015 0.000 0.814 261 E CB -0.261 29.443 29.700 0.007 0.000 0.762 261 E HN 0.660 nan 8.360 nan 0.000 0.460 262 E N 0.296 120.506 120.200 0.016 0.000 2.516 262 E HA -0.063 4.287 4.350 0.000 0.000 0.199 262 E C 1.306 177.935 176.600 0.047 0.000 1.069 262 E CA 0.023 56.439 56.400 0.026 0.000 0.876 262 E CB 0.015 29.723 29.700 0.012 0.000 0.843 262 E HN 0.070 nan 8.360 nan 0.000 0.530 263 L N 0.859 122.113 121.223 0.052 0.000 2.217 263 L HA -0.088 4.252 4.340 0.000 0.000 0.211 263 L C 1.815 178.858 176.870 0.288 0.000 1.107 263 L CA 1.507 56.401 54.840 0.091 0.000 0.783 263 L CB -0.091 41.919 42.059 -0.081 0.000 0.919 263 L HN -0.056 nan 8.230 nan 0.000 0.442 264 E N 0.147 120.480 120.200 0.221 0.000 2.002 264 E HA -0.238 4.112 4.350 0.000 0.000 0.205 264 E C 2.233 178.917 176.600 0.141 0.000 1.020 264 E CA 1.764 58.279 56.400 0.192 0.000 0.856 264 E CB -0.794 28.961 29.700 0.092 0.000 0.788 264 E HN 0.435 nan 8.360 nan 0.000 0.477 265 A N 0.386 123.259 122.820 0.087 0.000 2.004 265 A HA -0.361 3.959 4.320 0.000 0.000 0.229 265 A C 2.209 179.833 177.584 0.067 0.000 1.455 265 A CA 3.144 55.217 52.037 0.059 0.000 0.709 265 A CB -1.288 17.740 19.000 0.048 0.000 0.835 265 A HN 0.394 nan 8.150 nan 0.000 0.514 266 A N -2.016 120.872 122.820 0.114 0.000 2.275 266 A HA 0.285 4.605 4.320 0.000 0.000 0.212 266 A C 1.779 179.436 177.584 0.121 0.000 1.201 266 A CA 1.015 53.120 52.037 0.113 0.000 0.843 266 A CB -0.378 18.691 19.000 0.115 0.000 0.873 266 A HN 0.565 nan 8.150 nan 0.000 0.492 267 R N 0.748 121.303 120.500 0.092 0.000 2.134 267 R HA -0.217 4.123 4.340 0.000 0.000 0.248 267 R C 1.041 177.303 176.300 -0.064 0.000 1.143 267 R CA 2.417 58.458 56.100 -0.099 0.000 0.957 267 R CB -0.217 29.922 30.300 -0.268 0.000 0.867 267 R HN 0.540 nan 8.270 nan 0.000 0.441 268 D N -0.359 120.025 120.400 -0.028 0.000 2.277 268 D HA -0.087 4.553 4.640 0.000 0.000 0.208 268 D C 1.780 178.086 176.300 0.009 0.000 0.962 268 D CA 0.822 54.811 54.000 -0.018 0.000 0.865 268 D CB 0.118 40.909 40.800 -0.015 0.000 0.939 268 D HN 0.327 nan 8.370 nan 0.000 0.510 269 L N 0.514 121.756 121.223 0.032 0.000 2.240 269 L HA 0.001 4.341 4.340 0.000 0.000 0.211 269 L C 0.971 177.874 176.870 0.055 0.000 1.106 269 L CA 0.357 55.223 54.840 0.043 0.000 0.793 269 L CB 0.176 42.267 42.059 0.053 0.000 0.927 269 L HN -0.089 nan 8.230 nan 0.000 0.446 270 V N -5.444 114.517 119.914 0.079 0.000 3.130 270 V HA 0.560 4.680 4.120 0.000 0.000 0.310 270 V C 0.157 176.307 176.094 0.094 0.000 1.158 270 V CA -1.082 61.275 62.300 0.095 0.000 1.029 270 V CB 1.455 33.360 31.823 0.136 0.000 1.057 270 V HN 0.092 nan 8.190 nan 0.000 0.436 271 S N 1.043 116.793 115.700 0.084 0.000 2.537 271 S HA 0.033 4.503 4.470 0.000 0.000 0.280 271 S C 0.893 175.556 174.600 0.105 0.000 1.335 271 S CA 0.964 59.207 58.200 0.072 0.000 1.025 271 S CB 0.163 63.398 63.200 0.059 0.000 0.836 271 S HN 0.907 nan 8.310 nan 0.000 0.523 272 K N 1.411 121.851 120.400 0.068 0.000 2.002 272 K HA -0.096 4.224 4.320 0.000 0.000 0.209 272 K C 2.376 179.062 176.600 0.144 0.000 1.048 272 K CA 1.938 58.271 56.287 0.077 0.000 0.930 272 K CB -0.265 32.256 32.500 0.035 0.000 0.714 272 K HN 0.754 nan 8.250 nan 0.000 0.438 273 E N -0.461 119.792 120.200 0.090 0.000 2.002 273 E HA -0.205 4.145 4.350 0.000 0.000 0.205 273 E C 2.079 178.733 176.600 0.090 0.000 1.020 273 E CA 1.329 57.770 56.400 0.067 0.000 0.856 273 E CB -0.466 29.248 29.700 0.024 0.000 0.788 273 E HN 0.442 nan 8.360 nan 0.000 0.477 274 G N 1.127 109.972 108.800 0.076 0.000 2.759 274 G HA2 -0.375 3.585 3.960 0.000 0.000 0.224 274 G HA3 -0.375 3.585 3.960 0.000 0.000 0.224 274 G C 1.359 176.318 174.900 0.097 0.000 1.173 274 G CA 1.413 46.559 45.100 0.076 0.000 0.770 274 G HN 0.299 nan 8.290 nan 0.000 0.626 275 F N 1.965 121.932 119.950 0.029 0.000 2.045 275 F HA -0.238 4.289 4.527 0.000 0.000 0.297 275 F C 3.051 178.882 175.800 0.051 0.000 1.114 275 F CA 2.592 60.612 58.000 0.033 0.000 1.207 275 F CB -0.256 38.758 39.000 0.022 0.000 0.964 275 F HN 0.102 nan 8.300 nan 0.000 0.486 276 R N -0.189 120.425 120.500 0.190 0.000 2.200 276 R HA -0.127 4.214 4.340 0.000 0.000 0.234 276 R C 2.170 178.531 176.300 0.101 0.000 1.127 276 R CA 1.220 57.391 56.100 0.119 0.000 0.989 276 R CB -0.377 30.005 30.300 0.138 0.000 0.869 276 R HN 0.369 nan 8.270 nan 0.000 0.459 277 R N 0.749 121.308 120.500 0.097 0.000 2.052 277 R HA 0.120 4.460 4.340 0.000 0.000 0.224 277 R C 2.426 178.887 176.300 0.268 0.000 1.149 277 R CA 1.112 57.374 56.100 0.271 0.000 0.962 277 R CB -0.886 29.489 30.300 0.125 0.000 0.856 277 R HN 0.168 nan 8.270 nan 0.000 0.433 278 A N 2.442 125.312 122.820 0.084 0.000 1.940 278 A HA -0.303 4.017 4.320 0.000 0.000 0.221 278 A C 2.342 179.850 177.584 -0.126 0.000 1.190 278 A CA 2.224 54.246 52.037 -0.025 0.000 0.647 278 A CB -0.678 18.265 19.000 -0.095 0.000 0.821 278 A HN 0.395 nan 8.150 nan 0.000 0.457 279 R N -0.904 119.463 120.500 -0.221 0.000 2.082 279 R HA -0.268 4.072 4.340 0.000 0.000 0.234 279 R C 2.196 178.407 176.300 -0.147 0.000 1.136 279 R CA 2.396 58.340 56.100 -0.260 0.000 0.935 279 R CB -0.805 29.306 30.300 -0.314 0.000 0.842 279 R HN 0.741 nan 8.270 nan 0.000 0.430 280 H N 0.287 119.306 119.070 -0.085 0.000 2.255 280 H HA -0.179 4.378 4.556 0.000 0.000 0.290 280 H C 1.798 177.009 175.328 -0.195 0.000 1.087 280 H CA 3.013 58.999 56.048 -0.103 0.000 1.213 280 H CB -0.659 29.074 29.762 -0.049 0.000 1.349 280 H HN 0.102 nan 8.280 nan 0.000 0.487 281 V N 0.354 119.979 119.914 -0.481 0.000 2.217 281 V HA -0.365 3.755 4.120 0.000 0.000 0.248 281 V C 2.790 178.642 176.094 -0.404 0.000 1.050 281 V CA 2.235 64.250 62.300 -0.475 0.000 1.007 281 V CB -1.206 30.512 31.823 -0.174 0.000 0.639 281 V HN 0.497 nan 8.190 nan 0.000 0.452 282 V N 0.827 120.588 119.914 -0.254 0.000 2.353 282 V HA -0.340 3.781 4.120 0.000 0.000 0.260 282 V C 2.387 178.358 176.094 -0.206 0.000 1.091 282 V CA 2.499 64.680 62.300 -0.199 0.000 1.088 282 V CB -1.464 30.262 31.823 -0.162 0.000 0.672 282 V HN 0.704 nan 8.190 nan 0.000 0.455 283 G N -1.372 107.278 108.800 -0.251 0.000 2.539 283 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 283 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 283 G C 1.393 176.141 174.900 -0.254 0.000 1.141 283 G CA 0.654 45.627 45.100 -0.213 0.000 0.806 283 G HN 0.513 nan 8.290 nan 0.000 0.533 284 E N 1.038 120.997 120.200 -0.401 0.000 2.031 284 E HA -0.098 4.252 4.350 0.000 0.000 0.193 284 E C 2.378 178.832 176.600 -0.244 0.000 0.994 284 E CA 0.784 56.960 56.400 -0.374 0.000 0.800 284 E CB -0.336 29.013 29.700 -0.585 0.000 0.752 284 E HN 0.455 nan 8.360 nan 0.000 0.447 285 I N 0.198 120.625 120.570 -0.237 0.000 2.043 285 I HA -0.406 3.764 4.170 0.000 0.000 0.231 285 I C 2.671 178.710 176.117 -0.130 0.000 1.024 285 I CA 1.995 63.196 61.300 -0.166 0.000 1.309 285 I CB -0.633 37.277 38.000 -0.150 0.000 1.030 285 I HN 0.166 nan 8.210 nan 0.000 0.389 286 R N 1.009 121.437 120.500 -0.119 0.000 2.159 286 R HA -0.266 4.074 4.340 0.000 0.000 0.249 286 R C 2.491 178.735 176.300 -0.094 0.000 1.136 286 R CA 2.090 58.135 56.100 -0.092 0.000 0.951 286 R CB -0.433 29.817 30.300 -0.084 0.000 0.876 286 R HN 0.213 nan 8.270 nan 0.000 0.440 287 R N -0.741 119.689 120.500 -0.117 0.000 2.119 287 R HA -0.171 4.169 4.340 0.000 0.000 0.246 287 R C 2.129 178.357 176.300 -0.120 0.000 1.146 287 R CA 2.421 58.449 56.100 -0.121 0.000 0.962 287 R CB -0.512 29.701 30.300 -0.144 0.000 0.863 287 R HN 0.452 nan 8.270 nan 0.000 0.442 288 T N 0.397 114.882 114.554 -0.115 0.000 2.674 288 T HA -0.158 4.192 4.350 0.000 0.000 0.265 288 T C 1.893 176.564 174.700 -0.048 0.000 1.039 288 T CA 1.428 63.475 62.100 -0.088 0.000 1.150 288 T CB -0.421 68.397 68.868 -0.084 0.000 0.864 288 T HN 0.421 nan 8.240 nan 0.000 0.427 289 A N 1.230 124.021 122.820 -0.050 0.000 1.927 289 A HA -0.272 4.048 4.320 0.000 0.000 0.220 289 A C 2.309 179.885 177.584 -0.012 0.000 1.185 289 A CA 2.133 54.153 52.037 -0.027 0.000 0.639 289 A CB -0.863 18.116 19.000 -0.036 0.000 0.820 289 A HN 0.501 nan 8.150 nan 0.000 0.451 290 Q N -0.912 118.870 119.800 -0.029 0.000 2.079 290 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 290 Q C 2.387 178.397 176.000 0.017 0.000 0.974 290 Q CA 1.768 57.561 55.803 -0.017 0.000 0.840 290 Q CB -0.423 28.291 28.738 -0.040 0.000 0.898 290 Q HN 0.682 nan 8.270 nan 0.000 0.430 291 A N 0.403 123.219 122.820 -0.005 0.000 1.930 291 A HA -0.104 4.216 4.320 0.000 0.000 0.217 291 A C 2.233 180.015 177.584 0.329 0.000 1.175 291 A CA 1.516 53.606 52.037 0.088 0.000 0.627 291 A CB -1.000 17.819 19.000 -0.301 0.000 0.815 291 A HN 0.416 nan 8.150 nan 0.000 0.443 292 A N 0.174 123.111 122.820 0.195 0.000 1.873 292 A HA 0.029 4.349 4.320 0.000 0.000 0.218 292 A C 2.553 180.206 177.584 0.114 0.000 1.193 292 A CA 2.637 54.769 52.037 0.157 0.000 0.629 292 A CB -1.247 17.803 19.000 0.083 0.000 0.826 292 A HN 1.130 nan 8.150 nan 0.000 0.447 293 A N -0.259 122.611 122.820 0.083 0.000 1.851 293 A HA 0.085 4.405 4.320 0.000 0.000 0.216 293 A C 2.599 180.223 177.584 0.066 0.000 1.195 293 A CA 2.784 54.853 52.037 0.053 0.000 0.622 293 A CB -1.385 17.635 19.000 0.034 0.000 0.831 293 A HN 1.313 nan 8.150 nan 0.000 0.444 294 A N -0.551 122.333 122.820 0.107 0.000 1.881 294 A HA -0.209 4.111 4.320 0.000 0.000 0.219 294 A C 2.193 179.852 177.584 0.125 0.000 1.215 294 A CA 2.158 54.275 52.037 0.133 0.000 0.648 294 A CB -0.909 18.231 19.000 0.233 0.000 0.832 294 A HN 0.852 nan 8.150 nan 0.000 0.455 295 L N -0.261 121.068 121.223 0.177 0.000 2.079 295 L HA -0.182 4.158 4.340 0.000 0.000 0.210 295 L C 2.560 179.428 176.870 -0.003 0.000 1.081 295 L CA 2.033 56.874 54.840 0.003 0.000 0.752 295 L CB -0.501 41.446 42.059 -0.187 0.000 0.896 295 L HN 0.368 nan 8.230 nan 0.000 0.433 296 R N -0.862 119.643 120.500 0.009 0.000 2.070 296 R HA -0.144 4.196 4.340 0.000 0.000 0.233 296 R C 2.377 178.657 176.300 -0.033 0.000 1.137 296 R CA 1.575 57.668 56.100 -0.012 0.000 0.945 296 R CB -0.508 29.793 30.300 0.000 0.000 0.845 296 R HN 0.348 nan 8.270 nan 0.000 0.430 297 R N -0.494 119.987 120.500 -0.031 0.000 2.211 297 R HA -0.143 4.197 4.340 0.000 0.000 0.240 297 R C 1.238 177.465 176.300 -0.123 0.000 1.144 297 R CA 1.201 57.266 56.100 -0.058 0.000 0.992 297 R CB -0.083 30.193 30.300 -0.041 0.000 0.869 297 R HN 0.614 nan 8.270 nan 0.000 0.462 298 G N 0.400 109.097 108.800 -0.172 0.000 2.194 298 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 298 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 298 G C -0.116 174.369 174.900 -0.693 0.000 0.987 298 G CA 0.130 44.980 45.100 -0.418 0.000 0.635 298 G HN 0.403 nan 8.290 nan 0.000 0.520 299 D N 0.599 120.817 120.400 -0.304 0.000 2.597 299 D HA 0.291 4.931 4.640 0.000 0.000 0.228 299 D C 1.467 177.745 176.300 -0.038 0.000 1.120 299 D CA -0.301 53.591 54.000 -0.180 0.000 1.083 299 D CB -0.848 39.925 40.800 -0.044 0.000 1.116 299 D HN 0.583 nan 8.370 nan 0.000 0.487 300 Y N 0.426 120.602 120.300 -0.207 0.000 2.556 300 Y HA -0.184 4.367 4.550 0.000 0.000 0.290 300 Y C 2.249 178.043 175.900 -0.178 0.000 1.149 300 Y CA 0.062 57.922 58.100 -0.400 0.000 1.329 300 Y CB 0.187 38.048 38.460 -0.999 0.000 0.975 300 Y HN 0.225 nan 8.280 nan 0.000 0.561 301 R N 0.201 120.778 120.500 0.128 0.000 2.052 301 R HA -0.036 4.304 4.340 0.000 0.000 0.226 301 R C 2.687 179.097 176.300 0.183 0.000 1.145 301 R CA 0.905 57.136 56.100 0.219 0.000 0.952 301 R CB -0.613 29.791 30.300 0.172 0.000 0.847 301 R HN 0.223 nan 8.270 nan 0.000 0.431 302 A N 1.188 124.089 122.820 0.135 0.000 1.940 302 A HA -0.211 4.109 4.320 0.000 0.000 0.219 302 A C 1.945 179.591 177.584 0.102 0.000 1.176 302 A CA 1.167 53.263 52.037 0.099 0.000 0.631 302 A CB -0.701 18.342 19.000 0.071 0.000 0.814 302 A HN 0.314 nan 8.150 nan 0.000 0.446 303 F N 0.899 120.873 119.950 0.040 0.000 2.015 303 F HA -0.185 4.343 4.527 0.000 0.000 0.297 303 F C 2.449 178.277 175.800 0.046 0.000 1.141 303 F CA 2.219 60.240 58.000 0.035 0.000 1.192 303 F CB -0.851 38.168 39.000 0.032 0.000 0.957 303 F HN 0.220 nan 8.300 nan 0.000 0.491 304 G N -0.586 108.382 108.800 0.281 0.000 2.448 304 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 304 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 304 G C 1.811 176.761 174.900 0.083 0.000 1.127 304 G CA 0.661 45.887 45.100 0.211 0.000 0.766 304 G HN 0.313 nan 8.290 nan 0.000 0.552 305 R N -0.733 119.811 120.500 0.073 0.000 2.075 305 R HA 0.087 4.427 4.340 0.000 0.000 0.232 305 R C 1.065 177.352 176.300 -0.022 0.000 1.126 305 R CA 0.132 56.255 56.100 0.038 0.000 0.963 305 R CB -0.378 29.947 30.300 0.042 0.000 0.858 305 R HN 0.280 nan 8.270 nan 0.000 0.435 309 E N 0.865 121.074 120.200 0.015 0.000 2.047 309 E HA -0.186 4.164 4.350 0.000 0.000 0.191 309 E C 2.130 178.739 176.600 0.015 0.000 0.987 309 E CA 1.637 58.037 56.400 0.001 0.000 0.799 309 E CB -0.115 29.569 29.700 -0.028 0.000 0.752 309 E HN 0.478 nan 8.360 nan 0.000 0.449 310 S N 0.399 116.103 115.700 0.007 0.000 2.389 310 S HA -0.329 4.141 4.470 0.000 0.000 0.229 310 S C 2.025 176.699 174.600 0.124 0.000 1.048 310 S CA 2.051 60.276 58.200 0.041 0.000 1.117 310 S CB -0.458 62.748 63.200 0.009 0.000 1.020 310 S HN 0.403 nan 8.310 nan 0.000 0.430 311 H N 2.087 121.163 119.070 0.010 0.000 2.325 311 H HA -0.102 4.454 4.556 0.000 0.000 0.293 311 H C 2.238 177.581 175.328 0.025 0.000 1.106 311 H CA 2.500 58.558 56.048 0.017 0.000 1.247 311 H CB -0.402 29.370 29.762 0.016 0.000 1.359 311 H HN 0.459 nan 8.280 nan 0.000 0.488 312 R N -0.575 119.865 120.500 -0.100 0.000 2.115 312 R HA -0.046 4.294 4.340 0.000 0.000 0.230 312 R C 2.683 178.943 176.300 -0.065 0.000 1.111 312 R CA 1.040 57.034 56.100 -0.177 0.000 0.976 312 R CB -0.501 29.735 30.300 -0.106 0.000 0.870 312 R HN 0.211 nan 8.270 nan 0.000 0.445 313 S N 1.497 117.214 115.700 0.029 0.000 2.353 313 S HA -0.088 4.382 4.470 0.000 0.000 0.222 313 S C 2.052 176.725 174.600 0.122 0.000 1.035 313 S CA 1.077 59.357 58.200 0.133 0.000 1.025 313 S CB -0.196 63.148 63.200 0.240 0.000 0.902 313 S HN 0.179 nan 8.310 nan 0.000 0.440 314 L N 0.984 122.248 121.223 0.068 0.000 1.971 314 L HA -0.197 4.143 4.340 0.000 0.000 0.215 314 L C 2.832 179.675 176.870 -0.045 0.000 1.072 314 L CA 1.946 56.757 54.840 -0.048 0.000 0.758 314 L CB -0.633 41.458 42.059 0.053 0.000 0.889 314 L HN 0.303 nan 8.230 nan 0.000 0.433 315 R N -0.062 120.394 120.500 -0.075 0.000 2.122 315 R HA -0.216 4.124 4.340 0.000 0.000 0.236 315 R C 1.986 178.251 176.300 -0.057 0.000 1.129 315 R CA 2.471 58.509 56.100 -0.104 0.000 0.925 315 R CB -0.293 29.861 30.300 -0.244 0.000 0.850 315 R HN 0.435 nan 8.270 nan 0.000 0.431 316 D N -0.378 119.994 120.400 -0.046 0.000 2.165 316 D HA -0.083 4.557 4.640 0.000 0.000 0.213 316 D C 1.661 177.972 176.300 0.019 0.000 0.983 316 D CA 0.834 54.828 54.000 -0.010 0.000 0.881 316 D CB -0.674 40.121 40.800 -0.007 0.000 1.028 316 D HN 0.166 nan 8.370 nan 0.000 0.457 317 D N -0.223 120.208 120.400 0.052 0.000 2.081 317 D HA -0.153 4.487 4.640 0.000 0.000 0.194 317 D C 2.107 178.465 176.300 0.097 0.000 0.986 317 D CA 0.875 54.934 54.000 0.098 0.000 0.837 317 D CB -0.495 40.395 40.800 0.151 0.000 0.985 317 D HN 0.082 nan 8.370 nan 0.000 0.448 318 Y N 0.672 120.885 120.300 -0.146 0.000 2.145 318 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 318 Y C 0.573 176.340 175.900 -0.222 0.000 1.145 318 Y CA 1.488 59.418 58.100 -0.284 0.000 1.148 318 Y CB 0.090 38.148 38.460 -0.671 0.000 0.981 318 Y HN 0.110 nan 8.280 nan 0.000 0.507 319 E N -1.350 118.770 120.200 -0.132 0.000 2.267 319 E HA -0.135 4.215 4.350 0.000 0.000 0.229 319 E C -0.331 176.105 176.600 -0.272 0.000 1.193 319 E CA 0.400 56.720 56.400 -0.134 0.000 0.695 319 E CB -1.416 28.246 29.700 -0.063 0.000 1.219 319 E HN 0.328 nan 8.360 nan 0.000 0.391 320 V N -2.672 116.967 119.914 -0.459 0.000 3.261 320 V HA 0.355 4.475 4.120 0.000 0.000 0.330 320 V C 0.405 176.050 176.094 -0.750 0.000 1.461 320 V CA 0.145 61.767 62.300 -1.130 0.000 1.127 320 V CB 1.294 32.636 31.823 -0.802 0.000 1.044 320 V HN 0.192 nan 8.190 nan 0.000 0.499 321 S N 0.822 116.346 115.700 -0.293 0.000 2.738 321 S HA 0.766 5.237 4.470 0.000 0.000 0.284 321 S C -0.072 174.551 174.600 0.039 0.000 1.146 321 S CA 0.277 58.440 58.200 -0.062 0.000 0.997 321 S CB 1.619 64.882 63.200 0.104 0.000 1.081 321 S HN 1.339 nan 8.310 nan 0.000 0.553 322 C N 1.720 121.092 119.300 0.120 0.000 2.608 322 C HA 0.651 5.111 4.460 0.000 0.000 0.325 322 C C -1.753 173.359 174.990 0.204 0.000 1.147 322 C CA -1.685 57.458 59.018 0.207 0.000 1.359 322 C CB 0.951 28.818 27.740 0.211 0.000 1.912 322 C HN 0.634 nan 8.230 nan 0.000 0.466 323 P HA -0.259 nan 4.420 nan 0.000 0.226 323 P C 1.158 178.574 177.300 0.193 0.000 1.154 323 P CA 2.310 65.514 63.100 0.173 0.000 0.901 323 P CB 0.238 32.030 31.700 0.154 0.000 0.788 324 E N -0.889 119.451 120.200 0.234 0.000 2.072 324 E HA -0.099 4.251 4.350 0.000 0.000 0.191 324 E C 2.194 178.907 176.600 0.188 0.000 0.985 324 E CA 0.827 57.398 56.400 0.284 0.000 0.801 324 E CB -1.200 28.706 29.700 0.345 0.000 0.750 324 E HN 0.250 nan 8.360 nan 0.000 0.452 325 L N 1.089 122.389 121.223 0.129 0.000 1.994 325 L HA -0.222 4.118 4.340 0.000 0.000 0.208 325 L C 1.832 178.762 176.870 0.099 0.000 1.071 325 L CA 1.477 56.349 54.840 0.053 0.000 0.745 325 L CB -0.547 41.535 42.059 0.039 0.000 0.892 325 L HN 0.087 nan 8.230 nan 0.000 0.431 326 D N -0.406 120.116 120.400 0.203 0.000 2.116 326 D HA -0.259 4.381 4.640 0.000 0.000 0.193 326 D C 2.037 178.443 176.300 0.177 0.000 0.998 326 D CA 1.149 55.304 54.000 0.258 0.000 0.836 326 D CB -0.393 40.522 40.800 0.192 0.000 0.951 326 D HN 0.376 nan 8.370 nan 0.000 0.449 327 Q N 0.331 120.229 119.800 0.163 0.000 2.012 327 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 327 Q C 2.499 178.581 176.000 0.137 0.000 1.009 327 Q CA 1.413 57.316 55.803 0.167 0.000 0.866 327 Q CB -0.379 28.504 28.738 0.241 0.000 0.945 327 Q HN 0.296 nan 8.270 nan 0.000 0.414 328 L N -0.096 121.182 121.223 0.090 0.000 2.051 328 L HA -0.271 4.069 4.340 0.000 0.000 0.214 328 L C 2.491 179.368 176.870 0.011 0.000 1.076 328 L CA 1.202 56.033 54.840 -0.016 0.000 0.758 328 L CB -0.608 41.346 42.059 -0.175 0.000 0.890 328 L HN 0.213 nan 8.230 nan 0.000 0.433 329 V N -0.261 119.669 119.914 0.027 0.000 2.216 329 V HA -0.287 3.833 4.120 0.000 0.000 0.243 329 V C 2.365 178.510 176.094 0.085 0.000 1.044 329 V CA 1.906 64.228 62.300 0.037 0.000 0.995 329 V CB -0.463 31.409 31.823 0.082 0.000 0.633 329 V HN 0.437 nan 8.190 nan 0.000 0.446 330 E N 0.137 120.405 120.200 0.113 0.000 2.068 330 E HA -0.360 3.990 4.350 0.000 0.000 0.207 330 E C 2.273 178.932 176.600 0.098 0.000 1.032 330 E CA 1.728 58.190 56.400 0.103 0.000 0.839 330 E CB -0.497 29.265 29.700 0.103 0.000 0.758 330 E HN 0.579 nan 8.360 nan 0.000 0.457 331 A N 1.079 123.954 122.820 0.091 0.000 1.971 331 A HA -0.295 4.025 4.320 0.000 0.000 0.222 331 A C 2.308 179.983 177.584 0.152 0.000 1.182 331 A CA 2.442 54.520 52.037 0.068 0.000 0.649 331 A CB -0.746 18.282 19.000 0.047 0.000 0.818 331 A HN 0.372 nan 8.150 nan 0.000 0.458 332 A N -0.705 122.181 122.820 0.110 0.000 1.861 332 A HA 0.164 4.484 4.320 0.000 0.000 0.212 332 A C 2.086 179.714 177.584 0.075 0.000 1.199 332 A CA 1.066 53.163 52.037 0.100 0.000 0.613 332 A CB -0.585 18.453 19.000 0.064 0.000 0.846 332 A HN 0.445 nan 8.150 nan 0.000 0.446 333 L N -0.233 121.032 121.223 0.069 0.000 2.137 333 L HA -0.302 4.038 4.340 0.000 0.000 0.213 333 L C 3.020 179.907 176.870 0.028 0.000 1.085 333 L CA 1.099 55.970 54.840 0.051 0.000 0.760 333 L CB -0.716 41.381 42.059 0.064 0.000 0.893 333 L HN 0.472 nan 8.230 nan 0.000 0.434 334 A N -0.271 122.578 122.820 0.047 0.000 1.986 334 A HA -0.103 4.217 4.320 0.000 0.000 0.220 334 A C 1.256 178.773 177.584 -0.112 0.000 1.171 334 A CA 0.982 53.017 52.037 -0.003 0.000 0.640 334 A CB -0.804 18.269 19.000 0.121 0.000 0.811 334 A HN 0.182 nan 8.150 nan 0.000 0.451 335 V N 0.950 120.807 119.914 -0.096 0.000 2.715 335 V HA 0.230 4.350 4.120 0.000 0.000 0.299 335 V C -2.382 173.680 176.094 -0.053 0.000 1.054 335 V CA -1.350 60.897 62.300 -0.089 0.000 1.077 335 V CB 0.725 32.506 31.823 -0.070 0.000 0.972 335 V HN 0.210 nan 8.190 nan 0.000 0.484 336 P HA 0.436 nan 4.420 nan 0.000 0.287 336 P C 0.722 177.962 177.300 -0.101 0.000 1.294 336 P CA 0.559 63.613 63.100 -0.076 0.000 0.776 336 P CB 1.175 32.825 31.700 -0.083 0.000 0.889 337 G N 1.985 110.677 108.800 -0.179 0.000 2.380 337 G HA2 -0.179 3.781 3.960 0.000 0.000 0.197 337 G HA3 -0.179 3.781 3.960 0.000 0.000 0.197 337 G C -0.100 174.515 174.900 -0.476 0.000 1.001 337 G CA -0.465 44.456 45.100 -0.298 0.000 0.668 337 G HN 0.458 nan 8.290 nan 0.000 0.483 338 V N 2.437 122.198 119.914 -0.254 0.000 2.485 338 V HA 0.243 4.364 4.120 0.000 0.000 0.287 338 V C 1.332 177.339 176.094 -0.145 0.000 1.022 338 V CA 0.432 62.638 62.300 -0.157 0.000 1.067 338 V CB 0.257 32.057 31.823 -0.039 0.000 0.967 338 V HN 0.380 nan 8.190 nan 0.000 0.479 339 Y N 3.638 123.980 120.300 0.070 0.000 2.546 339 Y HA 0.414 4.964 4.550 0.000 0.000 0.287 339 Y C 1.443 177.399 175.900 0.094 0.000 1.158 339 Y CA 0.708 58.867 58.100 0.098 0.000 1.307 339 Y CB 0.182 38.727 38.460 0.142 0.000 1.036 339 Y HN 0.820 nan 8.280 nan 0.000 0.532 340 G N -1.591 107.326 108.800 0.195 0.000 2.345 340 G HA2 0.393 4.353 3.960 0.000 0.000 0.285 340 G HA3 0.393 4.353 3.960 0.000 0.000 0.285 340 G C -1.310 173.652 174.900 0.104 0.000 1.297 340 G CA -0.398 44.783 45.100 0.136 0.000 0.875 340 G HN -0.077 nan 8.290 nan 0.000 0.506 341 S N -1.399 114.347 115.700 0.076 0.000 2.611 341 S HA 0.830 5.300 4.470 0.000 0.000 0.270 341 S C -0.761 173.827 174.600 -0.019 0.000 1.131 341 S CA -0.023 58.196 58.200 0.031 0.000 0.826 341 S CB 1.726 64.937 63.200 0.020 0.000 1.095 341 S HN 1.410 nan 8.310 nan 0.000 0.461 345 G N 1.420 110.218 108.800 -0.003 0.000 2.632 345 G HA2 0.143 4.103 3.960 0.000 0.000 0.224 345 G HA3 0.143 4.103 3.960 0.000 0.000 0.224 345 G C 1.090 176.005 174.900 0.024 0.000 1.341 345 G CA 0.554 45.659 45.100 0.007 0.000 0.880 345 G HN 1.889 nan 8.290 nan 0.000 0.566 346 G N -0.267 108.589 108.800 0.093 0.000 2.475 346 G HA2 0.435 4.395 3.960 0.000 0.000 0.220 346 G HA3 0.435 4.395 3.960 0.000 0.000 0.220 346 G C 1.894 176.977 174.900 0.305 0.000 1.125 346 G CA 2.085 47.335 45.100 0.249 0.000 0.755 346 G HN 2.800 nan 8.290 nan 0.000 0.565 347 G N -2.412 106.476 108.800 0.147 0.000 2.655 347 G HA2 0.165 4.125 3.960 0.000 0.000 0.680 347 G HA3 0.165 4.125 3.960 0.000 0.000 0.680 347 G C 0.188 175.134 174.900 0.077 0.000 1.302 347 G CA -0.278 44.825 45.100 0.005 0.000 0.872 347 G HN 1.055 nan 8.290 nan 0.000 0.540 348 F N -1.231 118.728 119.950 0.015 0.000 3.058 348 F HA 0.070 4.597 4.527 0.000 0.000 0.295 348 F C 1.683 177.280 175.800 -0.339 0.000 0.875 348 F CA 2.025 59.951 58.000 -0.123 0.000 1.150 348 F CB -1.306 37.654 39.000 -0.065 0.000 1.175 348 F HN 2.386 nan 8.300 nan 0.000 0.599 349 G N -1.375 107.381 108.800 -0.074 0.000 2.293 349 G HA2 0.555 4.515 3.960 0.000 0.000 0.282 349 G HA3 0.555 4.515 3.960 0.000 0.000 0.282 349 G C 0.227 175.121 174.900 -0.010 0.000 1.299 349 G CA 0.212 45.255 45.100 -0.095 0.000 1.018 349 G HN 1.806 nan 8.290 nan 0.000 0.478 350 G N -1.800 107.003 108.800 0.005 0.000 2.562 350 G HA2 0.102 4.062 3.960 0.000 0.000 0.250 350 G HA3 0.102 4.062 3.960 0.000 0.000 0.250 350 G C 0.620 175.513 174.900 -0.011 0.000 1.269 350 G CA 0.701 45.808 45.100 0.011 0.000 0.919 350 G HN 2.037 nan 8.290 nan 0.000 0.574 351 C N 0.499 119.795 119.300 -0.007 0.000 2.335 351 C HA 0.895 5.355 4.460 0.000 0.000 0.363 351 C C 1.257 176.222 174.990 -0.041 0.000 1.198 351 C CA 0.606 59.613 59.018 -0.018 0.000 2.279 351 C CB 0.869 28.625 27.740 0.025 0.000 2.334 351 C HN 1.286 nan 8.230 nan 0.000 0.559 352 T N -1.165 113.359 114.554 -0.050 0.000 2.927 352 T HA 0.681 5.031 4.350 0.000 0.000 0.286 352 T C -0.938 173.752 174.700 -0.016 0.000 1.040 352 T CA -0.661 61.400 62.100 -0.065 0.000 1.010 352 T CB 1.483 70.285 68.868 -0.110 0.000 1.177 352 T HN 0.655 nan 8.240 nan 0.000 0.546 353 V N 1.224 121.128 119.914 -0.017 0.000 2.483 353 V HA 0.616 4.736 4.120 0.000 0.000 0.297 353 V C -0.960 175.158 176.094 0.040 0.000 1.027 353 V CA -0.286 62.029 62.300 0.024 0.000 0.855 353 V CB 1.644 33.486 31.823 0.031 0.000 0.995 353 V HN 1.189 nan 8.190 nan 0.000 0.424 354 T N 8.031 122.622 114.554 0.061 0.000 2.772 354 T HA 0.472 4.822 4.350 0.000 0.000 0.288 354 T C -0.594 174.163 174.700 0.095 0.000 0.994 354 T CA -0.210 61.937 62.100 0.077 0.000 0.951 354 T CB 1.159 70.068 68.868 0.069 0.000 0.933 354 T HN 0.524 nan 8.240 nan 0.000 0.447 355 L N 7.040 128.347 121.223 0.140 0.000 2.260 355 L HA 0.639 4.979 4.340 0.000 0.000 0.289 355 L C -0.845 176.220 176.870 0.326 0.000 1.057 355 L CA -0.388 54.552 54.840 0.167 0.000 0.811 355 L CB 0.102 42.260 42.059 0.165 0.000 1.184 355 L HN 0.518 nan 8.230 nan 0.000 0.429 356 L N 1.869 123.270 121.223 0.296 0.000 2.654 356 L HA 0.594 4.934 4.340 0.000 0.000 0.257 356 L C -0.644 176.410 176.870 0.307 0.000 1.093 356 L CA -1.037 53.967 54.840 0.273 0.000 0.903 356 L CB 0.963 43.041 42.059 0.032 0.000 1.520 356 L HN 0.458 nan 8.230 nan 0.000 0.402 357 E N 0.814 121.079 120.200 0.108 0.000 2.217 357 E HA 0.435 4.785 4.350 0.000 0.000 0.279 357 E C 1.069 177.710 176.600 0.068 0.000 1.068 357 E CA 0.390 56.873 56.400 0.139 0.000 0.882 357 E CB 1.484 31.192 29.700 0.013 0.000 1.039 357 E HN 0.759 nan 8.360 nan 0.000 0.418 358 A N 3.721 126.586 122.820 0.074 0.000 1.879 358 A HA -0.378 3.942 4.320 0.000 0.000 0.222 358 A C 2.180 179.776 177.584 0.021 0.000 1.368 358 A CA 2.845 54.905 52.037 0.038 0.000 0.707 358 A CB -1.324 17.697 19.000 0.034 0.000 0.846 358 A HN 0.775 nan 8.150 nan 0.000 0.468 359 S N 0.158 115.870 115.700 0.020 0.000 2.421 359 S HA -0.199 4.271 4.470 0.000 0.000 0.239 359 S C 1.871 176.471 174.600 0.001 0.000 1.054 359 S CA 2.007 60.211 58.200 0.007 0.000 1.035 359 S CB -1.011 62.191 63.200 0.003 0.000 0.840 359 S HN 1.429 nan 8.310 nan 0.000 0.475 360 A N 1.682 124.502 122.820 -0.001 0.000 2.168 360 A HA 0.478 4.798 4.320 0.000 0.000 0.215 360 A C 2.345 179.933 177.584 0.007 0.000 1.152 360 A CA 1.205 53.243 52.037 0.002 0.000 0.716 360 A CB -1.217 17.765 19.000 -0.030 0.000 0.794 360 A HN 0.801 nan 8.150 nan 0.000 0.465 361 A N 1.589 124.404 122.820 -0.009 0.000 1.862 361 A HA -0.175 4.145 4.320 0.000 0.000 0.217 361 A C 0.466 178.001 177.584 -0.082 0.000 1.251 361 A CA 2.138 54.153 52.037 -0.037 0.000 0.673 361 A CB -1.953 17.031 19.000 -0.028 0.000 0.843 361 A HN 0.479 nan 8.150 nan 0.000 0.458 362 P HA -0.260 nan 4.420 nan 0.000 0.214 362 P C 1.603 178.843 177.300 -0.100 0.000 1.163 362 P CA 1.979 65.025 63.100 -0.091 0.000 0.889 362 P CB -0.577 31.102 31.700 -0.034 0.000 0.790 363 H N 0.620 119.623 119.070 -0.112 0.000 2.321 363 H HA -0.118 4.438 4.556 0.000 0.000 0.295 363 H C 0.941 176.211 175.328 -0.097 0.000 1.102 363 H CA 1.185 57.169 56.048 -0.107 0.000 1.266 363 H CB -0.495 29.211 29.762 -0.094 0.000 1.363 363 H HN 0.037 nan 8.280 nan 0.000 0.492 367 H N 1.721 120.629 119.070 -0.270 0.000 2.267 367 H HA -0.039 4.517 4.556 0.000 0.000 0.297 367 H C 1.972 177.355 175.328 0.091 0.000 1.080 367 H CA 2.367 58.332 56.048 -0.139 0.000 1.278 367 H CB 0.092 29.631 29.762 -0.370 0.000 1.365 367 H HN 0.100 nan 8.280 nan 0.000 0.489 368 I N 0.661 121.257 120.570 0.044 0.000 2.185 368 I HA -0.333 3.837 4.170 0.000 0.000 0.246 368 I C 2.762 179.025 176.117 0.243 0.000 1.088 368 I CA 1.532 62.910 61.300 0.130 0.000 1.347 368 I CB -0.492 37.638 38.000 0.217 0.000 1.041 368 I HN 0.358 nan 8.210 nan 0.000 0.415 369 Q N 1.543 121.559 119.800 0.360 0.000 1.891 369 Q HA -0.237 4.103 4.340 0.000 0.000 0.214 369 Q C 1.921 178.066 176.000 0.240 0.000 0.995 369 Q CA 2.034 58.072 55.803 0.393 0.000 0.866 369 Q CB -0.390 28.645 28.738 0.495 0.000 0.931 369 Q HN 0.377 nan 8.270 nan 0.000 0.422 370 E N -0.581 119.724 120.200 0.175 0.000 2.181 370 E HA -0.274 4.076 4.350 0.000 0.000 0.225 370 E C 1.631 178.115 176.600 -0.195 0.000 1.073 370 E CA 1.784 58.196 56.400 0.020 0.000 0.916 370 E CB -0.498 29.245 29.700 0.071 0.000 0.793 370 E HN 0.601 nan 8.360 nan 0.000 0.472 371 H N -1.766 117.264 119.070 -0.066 0.000 2.555 371 H HA 0.020 4.576 4.556 0.000 0.000 0.283 371 H C -0.351 175.021 175.328 0.072 0.000 1.037 371 H CA 0.066 56.077 56.048 -0.062 0.000 1.169 371 H CB -0.061 29.569 29.762 -0.219 0.000 1.375 371 H HN 0.104 nan 8.280 nan 0.000 0.582 372 Y N 1.134 121.437 120.300 0.005 0.000 2.356 372 Y HA 0.368 4.918 4.550 0.000 0.000 0.334 372 Y C 0.543 176.436 175.900 -0.012 0.000 0.958 372 Y CA -1.663 56.444 58.100 0.011 0.000 1.196 372 Y CB 0.982 39.452 38.460 0.016 0.000 1.137 372 Y HN 0.060 nan 8.280 nan 0.000 0.485 373 G N 3.794 112.357 108.800 -0.396 0.000 2.852 373 G HA2 0.463 4.423 3.960 0.000 0.000 0.280 373 G HA3 0.463 4.423 3.960 0.000 0.000 0.280 373 G C 0.231 174.602 174.900 -0.881 0.000 0.731 373 G CA 0.567 45.392 45.100 -0.457 0.000 2.037 373 G HN 1.168 nan 8.290 nan 0.000 0.560 374 G N -0.250 108.014 108.800 -0.893 0.000 2.359 374 G HA2 0.318 4.278 3.960 0.000 0.000 0.293 374 G HA3 0.318 4.278 3.960 0.000 0.000 0.293 374 G C -0.784 173.951 174.900 -0.274 0.000 1.300 374 G CA -0.748 43.926 45.100 -0.709 0.000 0.888 374 G HN 0.297 nan 8.290 nan 0.000 0.541 375 T N 1.475 116.036 114.554 0.012 0.000 2.910 375 T HA 0.645 4.995 4.350 0.000 0.000 0.323 375 T C 0.722 175.502 174.700 0.134 0.000 1.091 375 T CA 0.713 62.866 62.100 0.088 0.000 0.960 375 T CB 0.292 69.167 68.868 0.011 0.000 1.024 375 T HN 1.224 nan 8.240 nan 0.000 0.509 376 A N 3.593 126.483 122.820 0.116 0.000 2.351 376 A HA 0.640 4.960 4.320 0.000 0.000 0.257 376 A C 0.601 177.857 177.584 -0.547 0.000 1.087 376 A CA -0.332 51.523 52.037 -0.304 0.000 0.798 376 A CB 0.346 18.971 19.000 -0.625 0.000 1.033 376 A HN 0.617 nan 8.150 nan 0.000 0.488 377 T N 1.206 115.389 114.554 -0.619 0.000 2.856 377 T HA 0.625 4.975 4.350 0.000 0.000 0.283 377 T C -0.976 173.263 174.700 -0.768 0.000 1.008 377 T CA 0.114 61.862 62.100 -0.588 0.000 0.997 377 T CB 0.549 69.198 68.868 -0.365 0.000 0.992 377 T HN 0.357 nan 8.240 nan 0.000 0.454 378 F N 1.650 121.414 119.950 -0.309 0.000 2.520 378 F HA 0.621 5.148 4.527 0.000 0.000 0.322 378 F C -0.607 174.993 175.800 -0.333 0.000 1.103 378 F CA -1.044 56.810 58.000 -0.244 0.000 0.926 378 F CB 1.558 40.498 39.000 -0.099 0.000 1.154 378 F HN 0.506 nan 8.300 nan 0.000 0.453 379 Y N 2.700 123.118 120.300 0.196 0.000 2.442 379 Y HA 0.543 5.093 4.550 0.000 0.000 0.344 379 Y C -0.615 175.336 175.900 0.085 0.000 0.976 379 Y CA -0.979 57.184 58.100 0.105 0.000 1.040 379 Y CB 2.047 40.541 38.460 0.057 0.000 1.228 379 Y HN 0.371 nan 8.280 nan 0.000 0.451 380 L N 3.253 124.608 121.223 0.221 0.000 2.371 380 L HA 0.349 4.689 4.340 0.000 0.000 0.262 380 L C 0.012 176.938 176.870 0.093 0.000 1.054 380 L CA -0.238 54.678 54.840 0.126 0.000 0.924 380 L CB 0.806 42.911 42.059 0.077 0.000 1.295 380 L HN 0.616 nan 8.230 nan 0.000 0.441 381 S N 1.960 117.707 115.700 0.079 0.000 2.593 381 S HA 0.335 4.806 4.470 0.000 0.000 0.269 381 S C -0.284 174.323 174.600 0.011 0.000 1.334 381 S CA -0.288 57.933 58.200 0.035 0.000 1.015 381 S CB 0.660 63.867 63.200 0.012 0.000 0.912 381 S HN 0.458 nan 8.310 nan 0.000 0.541 382 Q N 1.099 120.899 119.800 0.000 0.000 2.289 382 Q HA 0.410 4.750 4.340 0.000 0.000 0.270 382 Q C -0.947 175.047 176.000 -0.009 0.000 1.038 382 Q CA -0.620 55.178 55.803 -0.008 0.000 0.812 382 Q CB 1.967 30.706 28.738 0.001 0.000 1.300 382 Q HN 0.763 nan 8.270 nan 0.000 0.427 383 A N 1.660 124.474 122.820 -0.011 0.000 2.524 383 A HA 0.556 4.876 4.320 0.000 0.000 0.250 383 A C -0.051 177.542 177.584 0.015 0.000 1.078 383 A CA 0.521 52.560 52.037 0.003 0.000 0.761 383 A CB 0.151 19.159 19.000 0.013 0.000 1.012 383 A HN 0.744 nan 8.150 nan 0.000 0.500 384 A N 2.615 125.441 122.820 0.009 0.000 2.468 384 A HA 0.715 5.035 4.320 0.000 0.000 0.277 384 A C -0.122 177.466 177.584 0.008 0.000 1.203 384 A CA -0.766 51.275 52.037 0.008 0.000 0.932 384 A CB 0.477 19.475 19.000 -0.004 0.000 1.438 384 A HN 0.784 nan 8.150 nan 0.000 0.468 385 D N -0.589 119.811 120.400 -0.001 0.000 2.423 385 D HA 0.444 5.084 4.640 0.000 0.000 0.255 385 D C 0.613 176.906 176.300 -0.012 0.000 1.174 385 D CA 0.205 54.200 54.000 -0.009 0.000 1.008 385 D CB 0.850 41.642 40.800 -0.013 0.000 1.101 385 D HN 0.638 nan 8.370 nan 0.000 0.516 386 G N -0.790 107.999 108.800 -0.019 0.000 2.508 386 G HA2 0.432 4.392 3.960 0.000 0.000 0.278 386 G HA3 0.432 4.392 3.960 0.000 0.000 0.278 386 G C -0.288 174.603 174.900 -0.014 0.000 1.389 386 G CA -0.323 44.766 45.100 -0.019 0.000 1.050 386 G HN 0.542 nan 8.290 nan 0.000 0.522 387 A N -0.447 122.366 122.820 -0.012 0.000 2.565 387 A HA 0.483 4.803 4.320 0.000 0.000 0.237 387 A C 0.549 178.135 177.584 0.002 0.000 1.053 387 A CA 0.657 52.696 52.037 0.003 0.000 0.755 387 A CB -0.256 18.750 19.000 0.011 0.000 0.980 387 A HN 0.823 nan 8.150 nan 0.000 0.506 388 K N 0.806 121.211 120.400 0.009 0.000 2.509 388 K HA 0.714 5.034 4.320 0.000 0.000 0.266 388 K C -1.494 175.113 176.600 0.011 0.000 0.987 388 K CA -1.003 55.287 56.287 0.005 0.000 0.868 388 K CB 1.647 34.145 32.500 -0.004 0.000 1.421 388 K HN 0.209 nan 8.250 nan 0.000 0.444 389 V N 2.414 122.330 119.914 0.003 0.000 2.465 389 V HA 0.290 4.410 4.120 0.000 0.000 0.279 389 V C -0.418 175.673 176.094 -0.006 0.000 1.045 389 V CA -0.699 61.601 62.300 -0.001 0.000 0.938 389 V CB 0.814 32.630 31.823 -0.012 0.000 0.986 389 V HN 0.508 nan 8.190 nan 0.000 0.467 390 L N 4.496 125.716 121.223 -0.006 0.000 2.280 390 L HA 0.448 4.788 4.340 0.000 0.000 0.287 390 L C -0.389 176.470 176.870 -0.019 0.000 1.023 390 L CA -0.433 54.401 54.840 -0.010 0.000 0.819 390 L CB 1.392 43.447 42.059 -0.006 0.000 1.212 390 L HN 0.582 nan 8.230 nan 0.000 0.420 391 C N 4.812 124.100 119.300 -0.020 0.000 2.555 391 C HA 0.333 4.793 4.460 0.000 0.000 0.385 391 C C 0.939 175.914 174.990 -0.025 0.000 1.296 391 C CA -0.703 58.300 59.018 -0.025 0.000 1.757 391 C CB -1.058 26.669 27.740 -0.022 0.000 2.445 391 C HN 0.606 nan 8.230 nan 0.000 0.571 392 L N 0.000 121.203 121.223 -0.034 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 392 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502