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 1r8k_1_B DATA FIRST_RESID 3 DATA SEQUENCE SAQRVVITPG EPAGSGPDLV VQLAQRAWPI ELVVCADGAL LTERAAXLGL DATA SEQUENCE PLSLLPYSPD VPAAPQPAGT LTLLPVSLRA PAISGQLTVE NGPYVVETLA DATA SEQUENCE RACDGCLNGE FAALITGPVH KGVINDAGIS FTGHTEFFEE RSQAKKVVXX DATA SEQUENCE LATEELRVAL ATTHLPLRAI ADAITPALLH EVIAILHHDL RTKFGIAEPR DATA SEQUENCE ILVCGLNPHA GEGGHXGTEE IDTIIPVLDE LRAQGXKLNG PLPADTLFQP DATA SEQUENCE KYLDNADAVL AXYHDQGLPV LKYQGFGRGV NITLGLPFIR TSVDHGTALE DATA SEQUENCE LAGRGKADVG SFITALNLAI KXIVNT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.619 174.600 0.032 0.000 1.055 3 S CA 0.000 58.217 58.200 0.028 0.000 1.107 3 S CB 0.000 63.220 63.200 0.034 0.000 0.593 4 A N 1.958 124.802 122.820 0.040 0.000 2.648 4 A HA -0.134 4.186 4.320 -0.000 0.000 0.297 4 A C -0.047 177.567 177.584 0.050 0.000 1.467 4 A CA 0.822 52.886 52.037 0.045 0.000 0.731 4 A CB -1.560 17.462 19.000 0.036 0.000 1.085 4 A HN 0.338 nan 8.150 nan 0.000 0.437 5 Q N -0.267 119.567 119.800 0.056 0.000 2.215 5 Q HA 0.627 4.967 4.340 -0.000 0.000 0.256 5 Q C 0.361 176.408 176.000 0.079 0.000 0.972 5 Q CA -0.385 55.454 55.803 0.061 0.000 0.889 5 Q CB 1.403 30.171 28.738 0.051 0.000 1.281 5 Q HN 0.661 nan 8.270 nan 0.000 0.456 6 R N 0.330 120.892 120.500 0.104 0.000 2.670 6 R HA 0.627 4.967 4.340 -0.000 0.000 0.289 6 R C -0.746 175.642 176.300 0.146 0.000 0.965 6 R CA -0.576 55.614 56.100 0.150 0.000 0.899 6 R CB 1.764 32.216 30.300 0.255 0.000 1.173 6 R HN 0.494 nan 8.270 nan 0.000 0.456 7 V N -0.184 119.748 119.914 0.029 0.000 2.962 7 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 7 V C -0.911 174.951 176.094 -0.387 0.000 1.099 7 V CA -0.875 61.361 62.300 -0.106 0.000 0.971 7 V CB 1.942 33.686 31.823 -0.132 0.000 1.028 7 V HN 0.454 nan 8.190 nan 0.000 0.430 8 V N 4.359 123.895 119.914 -0.630 0.000 2.513 8 V HA 0.685 4.805 4.120 -0.000 0.000 0.299 8 V C -0.521 175.296 176.094 -0.460 0.000 1.035 8 V CA -0.577 61.195 62.300 -0.879 0.000 0.889 8 V CB 1.433 32.343 31.823 -1.521 0.000 0.988 8 V HN 0.858 nan 8.190 nan 0.000 0.440 9 I N 5.329 125.686 120.570 -0.356 0.000 2.509 9 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 9 I C -0.323 175.720 176.117 -0.123 0.000 1.020 9 I CA -0.523 60.669 61.300 -0.181 0.000 1.088 9 I CB 2.523 40.425 38.000 -0.165 0.000 1.267 9 I HN 0.730 nan 8.210 nan 0.000 0.430 10 T N 2.012 116.552 114.554 -0.023 0.000 2.809 10 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 10 T C -2.302 172.458 174.700 0.100 0.000 1.015 10 T CA -2.084 60.019 62.100 0.004 0.000 0.954 10 T CB 1.672 70.550 68.868 0.017 0.000 0.950 10 T HN 0.225 nan 8.240 nan 0.000 0.450 11 P HA 0.080 nan 4.420 nan 0.000 0.219 11 P C 1.246 178.646 177.300 0.166 0.000 1.146 11 P CA 1.948 65.148 63.100 0.167 0.000 0.808 11 P CB -0.261 31.504 31.700 0.108 0.000 0.779 12 G N -0.488 108.369 108.800 0.094 0.000 2.499 12 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 12 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 12 G C -0.523 174.414 174.900 0.063 0.000 1.251 12 G CA -0.217 44.927 45.100 0.074 0.000 0.917 12 G HN 0.352 nan 8.290 nan 0.000 0.580 13 E N 2.838 123.081 120.200 0.071 0.000 2.606 13 E HA 0.239 4.589 4.350 -0.000 0.000 0.248 13 E C -0.193 176.480 176.600 0.122 0.000 1.005 13 E CA -0.454 55.996 56.400 0.084 0.000 0.946 13 E CB 0.787 30.540 29.700 0.089 0.000 0.928 13 E HN 0.246 nan 8.360 nan 0.000 0.494 14 P HA -0.211 nan 4.420 nan 0.000 0.219 14 P C 0.605 177.939 177.300 0.058 0.000 1.146 14 P CA 1.547 64.728 63.100 0.135 0.000 0.808 14 P CB 0.201 31.969 31.700 0.114 0.000 0.779 15 A N -0.097 122.747 122.820 0.040 0.000 2.123 15 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 15 A C 1.599 179.203 177.584 0.034 0.000 1.152 15 A CA 0.784 52.830 52.037 0.015 0.000 0.728 15 A CB -1.159 17.832 19.000 -0.015 0.000 0.814 15 A HN 0.329 nan 8.150 nan 0.000 0.464 16 G N -1.744 107.094 108.800 0.062 0.000 2.535 16 G HA2 0.353 4.313 3.960 -0.000 0.000 0.282 16 G HA3 0.353 4.313 3.960 -0.000 0.000 0.282 16 G C 0.645 175.600 174.900 0.091 0.000 1.350 16 G CA 0.314 45.464 45.100 0.084 0.000 1.039 16 G HN 0.146 nan 8.290 nan 0.000 0.509 17 S N -0.498 115.267 115.700 0.109 0.000 2.603 17 S HA 0.058 4.528 4.470 -0.000 0.000 0.220 17 S C 2.287 176.982 174.600 0.158 0.000 0.967 17 S CA 0.540 58.805 58.200 0.109 0.000 0.920 17 S CB 0.010 63.265 63.200 0.092 0.000 0.773 17 S HN 0.790 nan 8.310 nan 0.000 0.529 18 G N 3.277 112.189 108.800 0.186 0.000 2.491 18 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 18 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 18 G C -0.865 174.143 174.900 0.181 0.000 1.180 18 G CA 0.783 46.033 45.100 0.250 0.000 0.774 18 G HN 0.407 nan 8.290 nan 0.000 0.562 19 P HA -0.037 nan 4.420 nan 0.000 0.215 19 P C 0.972 178.289 177.300 0.028 0.000 1.153 19 P CA 1.554 64.691 63.100 0.062 0.000 0.853 19 P CB -0.065 31.671 31.700 0.059 0.000 0.788 20 D N -0.686 119.742 120.400 0.047 0.000 2.104 20 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 20 D C 1.917 178.226 176.300 0.013 0.000 0.994 20 D CA 1.068 55.087 54.000 0.031 0.000 0.830 20 D CB -1.010 39.817 40.800 0.046 0.000 0.959 20 D HN 0.142 nan 8.370 nan 0.000 0.452 21 L N 0.164 121.412 121.223 0.042 0.000 2.083 21 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 21 L C 2.385 179.110 176.870 -0.240 0.000 1.083 21 L CA 0.609 55.450 54.840 0.001 0.000 0.752 21 L CB -0.416 41.793 42.059 0.250 0.000 0.899 21 L HN 0.013 nan 8.230 nan 0.000 0.433 22 V N -0.847 118.884 119.914 -0.305 0.000 2.358 22 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 22 V C 2.393 178.376 176.094 -0.185 0.000 1.047 22 V CA 1.314 63.383 62.300 -0.384 0.000 1.035 22 V CB -0.092 31.562 31.823 -0.281 0.000 0.658 22 V HN 0.190 nan 8.190 nan 0.000 0.452 23 V N -0.392 119.465 119.914 -0.096 0.000 2.427 23 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 23 V C 2.425 178.504 176.094 -0.024 0.000 1.051 23 V CA 1.870 64.144 62.300 -0.043 0.000 1.048 23 V CB -0.638 31.173 31.823 -0.019 0.000 0.666 23 V HN 0.592 nan 8.190 nan 0.000 0.456 24 Q N 0.028 119.811 119.800 -0.028 0.000 2.079 24 Q HA -0.181 4.158 4.340 -0.000 0.000 0.200 24 Q C 2.199 178.214 176.000 0.025 0.000 0.974 24 Q CA 1.824 57.628 55.803 0.002 0.000 0.840 24 Q CB -0.318 28.426 28.738 0.010 0.000 0.898 24 Q HN 0.742 nan 8.270 nan 0.000 0.430 25 L N -2.269 118.954 121.223 -0.000 0.000 2.376 25 L HA 0.208 4.547 4.340 -0.000 0.000 0.219 25 L C 1.878 178.888 176.870 0.234 0.000 1.133 25 L CA 1.495 56.406 54.840 0.118 0.000 0.816 25 L CB -0.558 41.517 42.059 0.028 0.000 0.933 25 L HN -0.061 nan 8.230 nan 0.000 0.449 26 A N -0.776 122.105 122.820 0.102 0.000 2.235 26 A HA 0.026 4.346 4.320 -0.000 0.000 0.208 26 A C 1.911 179.573 177.584 0.130 0.000 1.172 26 A CA 0.336 52.456 52.037 0.138 0.000 0.786 26 A CB -0.424 18.597 19.000 0.035 0.000 0.804 26 A HN 0.505 nan 8.150 nan 0.000 0.479 27 Q N 0.190 120.046 119.800 0.093 0.000 2.515 27 Q HA -0.034 4.305 4.340 -0.000 0.000 0.212 27 Q C 0.539 176.550 176.000 0.017 0.000 0.970 27 Q CA 0.678 56.508 55.803 0.045 0.000 0.941 27 Q CB -0.178 28.574 28.738 0.024 0.000 0.998 27 Q HN 0.916 nan 8.270 nan 0.000 0.518 28 R N -1.699 118.813 120.500 0.021 0.000 2.888 28 R HA 0.795 5.135 4.340 -0.000 0.000 0.266 28 R C -0.746 175.453 176.300 -0.168 0.000 1.020 28 R CA -0.690 55.328 56.100 -0.136 0.000 0.963 28 R CB 1.020 31.133 30.300 -0.313 0.000 1.197 28 R HN -0.130 nan 8.270 nan 0.000 0.481 29 A N 0.635 123.305 122.820 -0.251 0.000 2.286 29 A HA 0.619 4.939 4.320 -0.000 0.000 0.286 29 A C -1.370 175.971 177.584 -0.404 0.000 1.097 29 A CA -0.569 51.379 52.037 -0.148 0.000 0.821 29 A CB 0.131 19.082 19.000 -0.082 0.000 1.076 29 A HN 0.615 nan 8.150 nan 0.000 0.490 30 W N -0.311 120.986 121.300 -0.005 0.000 3.033 30 W HA 0.508 5.168 4.660 -0.000 0.000 0.336 30 W C -1.787 174.733 176.519 0.003 0.000 1.173 30 W CA -1.565 55.779 57.345 -0.003 0.000 1.185 30 W CB 1.385 30.841 29.460 -0.006 0.000 1.425 30 W HN 0.528 nan 8.180 nan 0.000 0.536 31 P HA -0.036 nan 4.420 nan 0.000 0.233 31 P C 0.145 177.528 177.300 0.138 0.000 1.167 31 P CA 1.277 64.461 63.100 0.141 0.000 0.770 31 P CB 0.785 32.554 31.700 0.115 0.000 0.837 32 I N -3.954 116.722 120.570 0.176 0.000 3.170 32 I HA 0.555 4.724 4.170 -0.000 0.000 0.312 32 I C -0.209 175.970 176.117 0.104 0.000 1.085 32 I CA -1.777 59.590 61.300 0.111 0.000 0.999 32 I CB 1.847 39.890 38.000 0.072 0.000 1.233 32 I HN -0.336 nan 8.210 nan 0.000 0.467 33 E N 2.388 122.631 120.200 0.072 0.000 2.229 33 E HA 0.383 4.733 4.350 -0.000 0.000 0.283 33 E C -1.324 175.270 176.600 -0.010 0.000 1.030 33 E CA -0.615 55.822 56.400 0.063 0.000 0.836 33 E CB 1.158 30.918 29.700 0.100 0.000 1.068 33 E HN 0.542 nan 8.360 nan 0.000 0.401 34 L N 5.635 126.824 121.223 -0.057 0.000 2.288 34 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 34 L C -0.756 176.025 176.870 -0.148 0.000 1.072 34 L CA -0.806 53.932 54.840 -0.170 0.000 0.862 34 L CB 1.010 42.914 42.059 -0.258 0.000 1.245 34 L HN 0.392 nan 8.230 nan 0.000 0.432 35 V N 4.647 124.435 119.914 -0.210 0.000 2.353 35 V HA 0.142 4.262 4.120 -0.000 0.000 0.264 35 V C 0.408 176.301 176.094 -0.334 0.000 1.049 35 V CA -0.429 61.709 62.300 -0.270 0.000 0.896 35 V CB 1.520 33.084 31.823 -0.432 0.000 1.025 35 V HN 0.351 nan 8.190 nan 0.000 0.475 36 V N 4.971 124.759 119.914 -0.210 0.000 2.364 36 V HA 0.157 4.277 4.120 -0.000 0.000 0.272 36 V C 0.428 176.438 176.094 -0.140 0.000 1.036 36 V CA -0.399 61.795 62.300 -0.176 0.000 0.880 36 V CB 1.253 33.008 31.823 -0.113 0.000 0.991 36 V HN 0.991 nan 8.190 nan 0.000 0.460 37 C N 6.904 126.107 119.300 -0.163 0.000 2.192 37 C HA 0.802 5.262 4.460 -0.000 0.000 0.337 37 C C 0.615 175.583 174.990 -0.038 0.000 1.103 37 C CA 0.372 59.329 59.018 -0.102 0.000 1.581 37 C CB -1.829 25.829 27.740 -0.137 0.000 2.070 37 C HN 1.093 nan 8.230 nan 0.000 0.485 38 A N 4.289 127.131 122.820 0.037 0.000 2.809 38 A HA 0.569 4.889 4.320 -0.000 0.000 0.310 38 A C -1.514 176.194 177.584 0.206 0.000 1.138 38 A CA -0.503 51.628 52.037 0.156 0.000 0.610 38 A CB 0.227 19.311 19.000 0.140 0.000 1.432 38 A HN 0.593 nan 8.150 nan 0.000 0.597 39 D N -0.204 120.336 120.400 0.234 0.000 2.316 39 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 39 D C 1.378 177.699 176.300 0.033 0.000 1.171 39 D CA 0.851 54.895 54.000 0.072 0.000 0.856 39 D CB 1.133 41.863 40.800 -0.116 0.000 1.090 39 D HN 0.697 nan 8.370 nan 0.000 0.476 40 G N 3.210 112.028 108.800 0.030 0.000 2.476 40 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 40 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 40 G C 1.426 176.328 174.900 0.003 0.000 1.164 40 G CA 0.829 45.941 45.100 0.019 0.000 0.768 40 G HN 0.619 nan 8.290 nan 0.000 0.560 41 A N 0.025 122.839 122.820 -0.010 0.000 2.067 41 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 41 A C 2.294 179.863 177.584 -0.025 0.000 1.158 41 A CA 1.549 53.575 52.037 -0.019 0.000 0.661 41 A CB -0.270 18.713 19.000 -0.029 0.000 0.801 41 A HN 0.460 nan 8.150 nan 0.000 0.452 42 L N -0.329 120.875 121.223 -0.033 0.000 2.056 42 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 42 L C 2.124 178.991 176.870 -0.007 0.000 1.078 42 L CA 1.626 56.447 54.840 -0.032 0.000 0.749 42 L CB -0.439 41.595 42.059 -0.043 0.000 0.901 42 L HN 0.391 nan 8.230 nan 0.000 0.433 43 L N -0.906 120.319 121.223 0.002 0.000 2.109 43 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 43 L C 2.526 179.396 176.870 -0.000 0.000 1.086 43 L CA 1.451 56.293 54.840 0.003 0.000 0.760 43 L CB -1.312 40.749 42.059 0.003 0.000 0.910 43 L HN 0.483 nan 8.230 nan 0.000 0.437 44 T N -2.914 111.639 114.554 -0.001 0.000 2.857 44 T HA -0.210 4.139 4.350 -0.000 0.000 0.266 44 T C 1.684 176.382 174.700 -0.003 0.000 1.048 44 T CA 1.223 63.322 62.100 -0.001 0.000 1.139 44 T CB -0.136 68.732 68.868 -0.001 0.000 0.874 44 T HN 0.371 nan 8.240 nan 0.000 0.455 45 E N 0.648 120.844 120.200 -0.006 0.000 2.047 45 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 45 E C 2.551 179.149 176.600 -0.003 0.000 0.987 45 E CA 0.658 57.054 56.400 -0.007 0.000 0.799 45 E CB 0.008 29.701 29.700 -0.013 0.000 0.752 45 E HN 0.267 nan 8.360 nan 0.000 0.449 46 R N 0.209 120.708 120.500 -0.001 0.000 2.096 46 R HA -0.088 4.251 4.340 -0.000 0.000 0.235 46 R C 2.256 178.558 176.300 0.003 0.000 1.127 46 R CA 1.101 57.203 56.100 0.003 0.000 0.968 46 R CB -0.877 29.428 30.300 0.008 0.000 0.861 46 R HN 0.260 nan 8.270 nan 0.000 0.440 47 A N 1.598 124.418 122.820 0.001 0.000 1.883 47 A HA 0.002 4.321 4.320 -0.000 0.000 0.217 47 A C 1.529 179.115 177.584 0.002 0.000 1.186 47 A CA 1.359 53.397 52.037 0.002 0.000 0.624 47 A CB -0.630 18.370 19.000 0.001 0.000 0.822 47 A HN 0.386 nan 8.150 nan 0.000 0.444 51 G N 1.238 110.040 108.800 0.003 0.000 2.221 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 51 G C -0.072 174.830 174.900 0.003 0.000 1.041 51 G CA 0.666 45.767 45.100 0.003 0.000 0.807 51 G HN 0.216 nan 8.290 nan 0.000 0.502 52 L N 1.170 122.395 121.223 0.004 0.000 2.322 52 L HA 0.516 4.855 4.340 -0.000 0.000 0.281 52 L C -1.663 175.210 176.870 0.005 0.000 1.014 52 L CA -2.398 52.444 54.840 0.004 0.000 0.815 52 L CB 2.221 44.283 42.059 0.005 0.000 1.247 52 L HN -0.036 nan 8.230 nan 0.000 0.421 53 P HA 0.282 nan 4.420 nan 0.000 0.275 53 P C -1.210 176.095 177.300 0.009 0.000 1.228 53 P CA -0.403 62.701 63.100 0.006 0.000 0.786 53 P CB 2.104 33.807 31.700 0.006 0.000 0.927 54 L N 1.644 122.872 121.223 0.009 0.000 2.588 54 L HA 0.418 4.758 4.340 -0.000 0.000 0.263 54 L C -1.232 175.645 176.870 0.012 0.000 0.935 54 L CA -0.010 54.837 54.840 0.011 0.000 0.891 54 L CB 2.082 44.145 42.059 0.007 0.000 1.318 54 L HN 0.249 nan 8.230 nan 0.000 0.409 55 S N 5.086 120.796 115.700 0.016 0.000 2.500 55 S HA 0.769 5.239 4.470 -0.000 0.000 0.301 55 S C -0.912 173.701 174.600 0.022 0.000 1.092 55 S CA -0.554 57.657 58.200 0.018 0.000 1.030 55 S CB 1.494 64.706 63.200 0.020 0.000 1.031 55 S HN 0.548 nan 8.310 nan 0.000 0.483 56 L N 3.597 124.833 121.223 0.023 0.000 2.307 56 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 56 L C -0.943 175.949 176.870 0.037 0.000 1.023 56 L CA -0.706 54.151 54.840 0.028 0.000 0.810 56 L CB 0.962 43.037 42.059 0.026 0.000 1.231 56 L HN 0.396 nan 8.230 nan 0.000 0.423 57 L N 4.107 125.359 121.223 0.048 0.000 2.282 57 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 57 L C -2.301 174.617 176.870 0.079 0.000 1.033 57 L CA -2.102 52.772 54.840 0.056 0.000 0.807 57 L CB 1.124 43.219 42.059 0.060 0.000 1.209 57 L HN 0.268 nan 8.230 nan 0.000 0.423 58 P HA -0.069 nan 4.420 nan 0.000 0.265 58 P C -1.187 176.189 177.300 0.128 0.000 1.193 58 P CA 0.174 63.327 63.100 0.087 0.000 0.765 58 P CB 0.217 31.945 31.700 0.047 0.000 0.823 59 Y N 2.774 123.099 120.300 0.042 0.000 2.320 59 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 59 Y C -0.121 175.803 175.900 0.041 0.000 1.190 59 Y CA -0.178 57.956 58.100 0.056 0.000 1.215 59 Y CB 1.147 39.662 38.460 0.091 0.000 1.221 59 Y HN 0.270 nan 8.280 nan 0.000 0.486 60 S N 6.776 121.879 115.700 -0.996 0.000 2.605 60 S HA 0.272 4.742 4.470 -0.000 0.000 0.279 60 S C -2.280 171.838 174.600 -0.803 0.000 1.166 60 S CA -1.069 56.656 58.200 -0.791 0.000 0.975 60 S CB 1.414 64.425 63.200 -0.316 0.000 1.111 60 S HN 0.624 nan 8.310 nan 0.000 0.465 61 P HA -0.064 nan 4.420 nan 0.000 0.228 61 P C 0.394 177.579 177.300 -0.193 0.000 1.151 61 P CA 0.849 63.748 63.100 -0.336 0.000 0.770 61 P CB 0.230 31.803 31.700 -0.212 0.000 0.786 62 D N 0.496 120.780 120.400 -0.192 0.000 2.121 62 D HA -0.063 4.576 4.640 -0.000 0.000 0.209 62 D C 0.846 177.091 176.300 -0.092 0.000 0.981 62 D CA 0.404 54.335 54.000 -0.116 0.000 0.875 62 D CB -0.904 39.834 40.800 -0.102 0.000 1.016 62 D HN -0.031 nan 8.370 nan 0.000 0.452 63 V N 4.706 124.562 119.914 -0.096 0.000 2.555 63 V HA 0.005 4.125 4.120 -0.000 0.000 0.299 63 V C -2.064 174.006 176.094 -0.040 0.000 1.012 63 V CA -1.003 61.262 62.300 -0.058 0.000 1.180 63 V CB 0.030 31.821 31.823 -0.053 0.000 0.887 63 V HN 0.021 nan 8.190 nan 0.000 0.476 64 P HA 0.079 nan 4.420 nan 0.000 0.267 64 P C -0.166 177.152 177.300 0.030 0.000 1.201 64 P CA 0.182 63.284 63.100 0.004 0.000 0.775 64 P CB 0.507 32.210 31.700 0.005 0.000 0.854 65 A N 1.846 124.696 122.820 0.051 0.000 2.540 65 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 65 A C 0.480 178.103 177.584 0.065 0.000 1.061 65 A CA 0.516 52.600 52.037 0.079 0.000 0.758 65 A CB -0.682 18.369 19.000 0.086 0.000 0.991 65 A HN 0.699 nan 8.150 nan 0.000 0.502 66 A N 4.352 127.217 122.820 0.075 0.000 2.381 66 A HA 0.729 5.049 4.320 -0.000 0.000 0.299 66 A C -2.840 174.789 177.584 0.076 0.000 1.049 66 A CA -1.783 50.293 52.037 0.064 0.000 0.715 66 A CB 0.941 19.974 19.000 0.055 0.000 1.222 66 A HN 0.602 nan 8.150 nan 0.000 0.428 67 P HA 0.024 nan 4.420 nan 0.000 0.263 67 P C -0.429 176.933 177.300 0.103 0.000 1.168 67 P CA 0.530 63.686 63.100 0.094 0.000 0.759 67 P CB 0.398 32.145 31.700 0.078 0.000 0.782 68 Q N 5.478 125.363 119.800 0.141 0.000 2.296 68 Q HA 0.217 4.557 4.340 -0.000 0.000 0.263 68 Q C -2.300 173.788 176.000 0.147 0.000 1.026 68 Q CA -1.688 54.202 55.803 0.145 0.000 0.912 68 Q CB -0.273 28.565 28.738 0.167 0.000 1.198 68 Q HN 0.280 nan 8.270 nan 0.000 0.407 69 P HA 0.097 nan 4.420 nan 0.000 0.271 69 P C -1.253 176.091 177.300 0.073 0.000 1.218 69 P CA -0.120 63.021 63.100 0.067 0.000 0.780 69 P CB 0.811 32.540 31.700 0.048 0.000 0.901 70 A N 2.693 125.536 122.820 0.040 0.000 2.520 70 A HA 0.397 4.717 4.320 -0.000 0.000 0.235 70 A C 1.491 179.099 177.584 0.039 0.000 1.065 70 A CA 0.675 52.730 52.037 0.031 0.000 0.764 70 A CB -1.387 17.608 19.000 -0.009 0.000 1.002 70 A HN 0.883 nan 8.150 nan 0.000 0.502 71 G N 0.639 109.466 108.800 0.045 0.000 2.203 71 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.263 71 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.263 71 G C 0.449 175.372 174.900 0.038 0.000 1.012 71 G CA 1.498 46.619 45.100 0.035 0.000 0.749 71 G HN 2.656 nan 8.290 nan 0.000 0.512 72 T N -2.669 111.917 114.554 0.053 0.000 2.868 72 T HA 0.799 5.149 4.350 -0.000 0.000 0.306 72 T C -0.696 174.032 174.700 0.046 0.000 1.224 72 T CA -0.865 61.262 62.100 0.045 0.000 1.012 72 T CB 2.856 71.752 68.868 0.046 0.000 1.221 72 T HN 0.748 nan 8.240 nan 0.000 0.499 73 L N 0.525 121.765 121.223 0.028 0.000 2.415 73 L HA 0.633 4.973 4.340 -0.000 0.000 0.256 73 L C -0.445 176.437 176.870 0.021 0.000 1.010 73 L CA -1.094 53.750 54.840 0.007 0.000 0.826 73 L CB 2.898 44.941 42.059 -0.026 0.000 1.405 73 L HN 0.781 nan 8.230 nan 0.000 0.410 74 T N 2.535 117.098 114.554 0.017 0.000 2.744 74 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 74 T C -0.526 174.196 174.700 0.037 0.000 0.957 74 T CA -0.268 61.869 62.100 0.062 0.000 1.002 74 T CB 1.083 70.019 68.868 0.112 0.000 0.919 74 T HN 0.201 nan 8.240 nan 0.000 0.468 75 L N 4.607 125.872 121.223 0.071 0.000 2.292 75 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 75 L C -0.597 176.333 176.870 0.100 0.000 1.065 75 L CA -0.462 54.412 54.840 0.056 0.000 0.806 75 L CB 0.768 42.860 42.059 0.054 0.000 1.175 75 L HN 0.648 nan 8.230 nan 0.000 0.431 76 L N 8.272 129.520 121.223 0.043 0.000 2.435 76 L HA 0.484 4.824 4.340 -0.000 0.000 0.253 76 L C -2.163 174.751 176.870 0.074 0.000 1.087 76 L CA -1.828 53.058 54.840 0.076 0.000 0.950 76 L CB 0.976 43.008 42.059 -0.045 0.000 1.304 76 L HN 0.557 nan 8.230 nan 0.000 0.453 77 P HA -0.090 nan 4.420 nan 0.000 0.261 77 P C -0.910 176.450 177.300 0.099 0.000 1.158 77 P CA 0.408 63.561 63.100 0.088 0.000 0.758 77 P CB 1.114 32.862 31.700 0.081 0.000 0.763 78 V N 2.839 122.828 119.914 0.126 0.000 2.739 78 V HA 0.090 4.210 4.120 -0.000 0.000 0.293 78 V C -0.062 176.162 176.094 0.215 0.000 1.199 78 V CA -0.460 61.945 62.300 0.175 0.000 0.931 78 V CB 1.941 33.877 31.823 0.188 0.000 1.052 78 V HN 0.513 nan 8.190 nan 0.000 0.441 79 S N 4.700 120.472 115.700 0.121 0.000 2.616 79 S HA 0.736 5.206 4.470 -0.000 0.000 0.277 79 S C 0.049 174.590 174.600 -0.098 0.000 1.234 79 S CA -0.525 57.675 58.200 -0.000 0.000 1.028 79 S CB 1.224 64.418 63.200 -0.009 0.000 0.988 79 S HN 0.522 nan 8.310 nan 0.000 0.522 80 L N 2.082 123.107 121.223 -0.329 0.000 2.475 80 L HA 0.371 4.710 4.340 -0.000 0.000 0.250 80 L C 1.354 178.127 176.870 -0.162 0.000 1.224 80 L CA -0.502 54.079 54.840 -0.431 0.000 0.821 80 L CB 0.225 42.015 42.059 -0.447 0.000 1.141 80 L HN 0.524 nan 8.230 nan 0.000 0.494 81 R N 0.530 120.962 120.500 -0.113 0.000 2.472 81 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 81 R C -0.599 175.668 176.300 -0.055 0.000 0.953 81 R CA -0.028 56.041 56.100 -0.051 0.000 1.088 81 R CB 0.252 30.544 30.300 -0.013 0.000 1.197 81 R HN 0.633 nan 8.270 nan 0.000 0.536 82 A N 0.965 123.737 122.820 -0.081 0.000 2.586 82 A HA 0.462 4.782 4.320 -0.000 0.000 0.298 82 A C -2.977 174.557 177.584 -0.083 0.000 1.013 82 A CA -1.173 50.825 52.037 -0.066 0.000 0.707 82 A CB 0.750 19.721 19.000 -0.049 0.000 1.276 82 A HN -0.112 nan 8.150 nan 0.000 0.414 83 P HA 0.315 nan 4.420 nan 0.000 0.263 83 P C -0.204 177.055 177.300 -0.068 0.000 1.175 83 P CA 0.715 63.775 63.100 -0.066 0.000 0.761 83 P CB 0.580 32.253 31.700 -0.046 0.000 0.794 84 A N 4.639 127.415 122.820 -0.074 0.000 2.249 84 A HA 0.482 4.802 4.320 -0.000 0.000 0.314 84 A C -0.257 177.303 177.584 -0.039 0.000 1.290 84 A CA -0.497 51.503 52.037 -0.062 0.000 0.893 84 A CB 0.010 18.965 19.000 -0.076 0.000 1.165 84 A HN 0.381 nan 8.150 nan 0.000 0.530 85 I N 2.278 122.829 120.570 -0.031 0.000 2.331 85 I HA 0.170 4.339 4.170 -0.000 0.000 0.292 85 I C 0.646 176.755 176.117 -0.014 0.000 0.998 85 I CA -0.135 61.152 61.300 -0.021 0.000 1.267 85 I CB 1.135 39.122 38.000 -0.021 0.000 1.386 85 I HN 0.559 nan 8.210 nan 0.000 0.476 86 S N 4.760 120.456 115.700 -0.007 0.000 2.673 86 S HA 0.129 4.599 4.470 -0.000 0.000 0.308 86 S C 1.277 175.879 174.600 0.002 0.000 1.246 86 S CA 0.858 59.059 58.200 0.002 0.000 1.077 86 S CB -0.011 63.191 63.200 0.005 0.000 0.814 86 S HN 1.098 nan 8.310 nan 0.000 0.503 87 G N 2.618 111.422 108.800 0.007 0.000 2.179 87 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.257 87 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.257 87 G C -0.093 174.802 174.900 -0.008 0.000 1.010 87 G CA 0.473 45.577 45.100 0.006 0.000 0.736 87 G HN 0.685 nan 8.290 nan 0.000 0.513 88 Q N 0.069 119.858 119.800 -0.018 0.000 2.523 88 Q HA 0.664 5.004 4.340 -0.000 0.000 0.251 88 Q C 0.567 176.539 176.000 -0.047 0.000 1.033 88 Q CA -0.685 55.100 55.803 -0.029 0.000 0.746 88 Q CB 0.324 29.048 28.738 -0.024 0.000 1.189 88 Q HN 0.396 nan 8.270 nan 0.000 0.508 89 L N 1.690 122.869 121.223 -0.074 0.000 2.499 89 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 89 L C 0.241 177.059 176.870 -0.086 0.000 1.234 89 L CA 0.488 55.260 54.840 -0.113 0.000 0.839 89 L CB 0.760 42.689 42.059 -0.216 0.000 1.104 89 L HN 0.553 nan 8.230 nan 0.000 0.500 90 T N 1.192 115.698 114.554 -0.080 0.000 3.295 90 T HA 0.092 4.441 4.350 -0.000 0.000 0.331 90 T C 0.260 174.931 174.700 -0.049 0.000 1.142 90 T CA -0.561 61.505 62.100 -0.057 0.000 1.078 90 T CB 1.492 70.334 68.868 -0.044 0.000 1.150 90 T HN 0.343 nan 8.240 nan 0.000 0.465 91 V N 4.617 124.506 119.914 -0.042 0.000 2.982 91 V HA -0.033 4.087 4.120 -0.000 0.000 0.265 91 V C 1.913 177.995 176.094 -0.020 0.000 1.122 91 V CA 2.210 64.491 62.300 -0.031 0.000 1.143 91 V CB -0.438 31.371 31.823 -0.023 0.000 0.726 91 V HN 0.911 nan 8.190 nan 0.000 0.507 92 E N 0.124 120.312 120.200 -0.020 0.000 2.072 92 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 92 E C 1.483 178.082 176.600 -0.002 0.000 0.985 92 E CA 1.273 57.665 56.400 -0.014 0.000 0.801 92 E CB -0.189 29.498 29.700 -0.022 0.000 0.750 92 E HN 0.619 nan 8.360 nan 0.000 0.452 93 N N 0.475 119.176 118.700 0.001 0.000 2.398 93 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 93 N C 1.572 177.142 175.510 0.100 0.000 1.122 93 N CA 0.484 53.565 53.050 0.050 0.000 0.866 93 N CB 0.214 38.711 38.487 0.017 0.000 0.970 93 N HN 0.158 nan 8.380 nan 0.000 0.462 94 G N 2.712 111.525 108.800 0.021 0.000 2.553 94 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 94 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 94 G C -0.743 174.129 174.900 -0.046 0.000 1.195 94 G CA 0.700 45.783 45.100 -0.028 0.000 0.779 94 G HN 0.319 nan 8.290 nan 0.000 0.577 95 P HA -0.132 nan 4.420 nan 0.000 0.219 95 P C 1.395 178.697 177.300 0.003 0.000 1.146 95 P CA 1.031 64.123 63.100 -0.012 0.000 0.808 95 P CB -0.105 31.607 31.700 0.020 0.000 0.779 96 Y N 0.574 120.836 120.300 -0.064 0.000 2.070 96 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 96 Y C 2.008 177.860 175.900 -0.080 0.000 1.148 96 Y CA 1.428 59.496 58.100 -0.054 0.000 1.125 96 Y CB -1.243 37.190 38.460 -0.045 0.000 0.975 96 Y HN -0.282 nan 8.280 nan 0.000 0.492 97 V N 0.066 119.719 119.914 -0.434 0.000 2.231 97 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 97 V C 2.459 178.252 176.094 -0.501 0.000 1.058 97 V CA 2.298 64.270 62.300 -0.547 0.000 1.022 97 V CB -1.230 30.389 31.823 -0.342 0.000 0.640 97 V HN 0.437 nan 8.190 nan 0.000 0.445 98 V N 0.041 119.698 119.914 -0.429 0.000 2.594 98 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 98 V C 2.390 178.357 176.094 -0.211 0.000 1.069 98 V CA 2.211 64.254 62.300 -0.429 0.000 1.082 98 V CB -0.784 30.865 31.823 -0.290 0.000 0.680 98 V HN 0.743 nan 8.190 nan 0.000 0.469 99 E N 1.270 121.369 120.200 -0.170 0.000 2.047 99 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 99 E C 2.324 178.877 176.600 -0.078 0.000 0.987 99 E CA 1.917 58.278 56.400 -0.065 0.000 0.799 99 E CB -0.272 29.410 29.700 -0.031 0.000 0.752 99 E HN 0.741 nan 8.360 nan 0.000 0.449 100 T N -0.447 113.972 114.554 -0.226 0.000 2.788 100 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 100 T C 2.013 176.677 174.700 -0.060 0.000 1.044 100 T CA 1.328 63.322 62.100 -0.177 0.000 1.139 100 T CB -0.493 68.180 68.868 -0.325 0.000 0.867 100 T HN 0.183 nan 8.240 nan 0.000 0.454 101 L N 0.886 122.058 121.223 -0.085 0.000 2.093 101 L HA 0.051 4.390 4.340 -0.000 0.000 0.208 101 L C 3.361 180.480 176.870 0.414 0.000 1.085 101 L CA 1.144 56.038 54.840 0.090 0.000 0.755 101 L CB -0.903 40.900 42.059 -0.426 0.000 0.904 101 L HN 0.404 nan 8.230 nan 0.000 0.435 102 A N 0.497 123.527 122.820 0.350 0.000 1.841 102 A HA -0.243 4.077 4.320 -0.000 0.000 0.214 102 A C 2.377 180.097 177.584 0.226 0.000 1.195 102 A CA 1.808 54.078 52.037 0.388 0.000 0.611 102 A CB -0.514 18.653 19.000 0.279 0.000 0.835 102 A HN 0.268 nan 8.150 nan 0.000 0.443 103 R N 0.185 120.771 120.500 0.145 0.000 2.091 103 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 103 R C 2.156 178.525 176.300 0.115 0.000 1.136 103 R CA 2.077 58.246 56.100 0.115 0.000 0.959 103 R CB -0.956 29.397 30.300 0.089 0.000 0.856 103 R HN 0.412 nan 8.270 nan 0.000 0.437 104 A N -0.280 122.582 122.820 0.071 0.000 1.908 104 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 104 A C 2.675 180.221 177.584 -0.063 0.000 1.181 104 A CA 1.740 53.758 52.037 -0.033 0.000 0.627 104 A CB -1.435 17.526 19.000 -0.064 0.000 0.818 104 A HN 0.617 nan 8.150 nan 0.000 0.445 105 C N -0.435 118.896 119.300 0.052 0.000 2.432 105 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 105 C C 2.344 177.276 174.990 -0.097 0.000 1.249 105 C CA 1.439 60.420 59.018 -0.062 0.000 1.725 105 C CB -1.336 26.615 27.740 0.353 0.000 2.028 105 C HN 0.646 nan 8.230 nan 0.000 0.477 106 D N 0.320 120.745 120.400 0.042 0.000 2.104 106 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 106 D C 2.350 178.650 176.300 0.000 0.000 0.994 106 D CA 1.879 55.900 54.000 0.034 0.000 0.830 106 D CB -1.034 39.805 40.800 0.066 0.000 0.959 106 D HN 0.654 nan 8.370 nan 0.000 0.452 107 G N 0.332 109.175 108.800 0.071 0.000 2.469 107 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.220 107 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.220 107 G C 1.890 176.780 174.900 -0.018 0.000 1.136 107 G CA 1.058 46.189 45.100 0.051 0.000 0.759 107 G HN 0.334 nan 8.290 nan 0.000 0.562 108 C N 0.018 119.270 119.300 -0.081 0.000 2.446 108 C HA 0.221 4.681 4.460 -0.000 0.000 0.279 108 C C 2.717 177.580 174.990 -0.211 0.000 1.366 108 C CA 0.114 58.942 59.018 -0.317 0.000 1.763 108 C CB -0.863 26.196 27.740 -1.134 0.000 1.929 108 C HN 0.408 nan 8.230 nan 0.000 0.509 109 L N 0.717 121.854 121.223 -0.144 0.000 2.478 109 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 109 L C 1.568 178.444 176.870 0.010 0.000 1.140 109 L CA 1.118 55.974 54.840 0.028 0.000 0.842 109 L CB -0.523 41.576 42.059 0.066 0.000 0.953 109 L HN 0.510 nan 8.230 nan 0.000 0.452 110 N N -0.653 118.023 118.700 -0.040 0.000 2.230 110 N HA 0.096 4.835 4.740 -0.000 0.000 0.202 110 N C 1.246 176.713 175.510 -0.070 0.000 1.119 110 N CA 0.476 53.496 53.050 -0.050 0.000 0.851 110 N CB 0.817 39.261 38.487 -0.072 0.000 0.990 110 N HN 0.310 nan 8.380 nan 0.000 0.497 111 G N 2.441 111.204 108.800 -0.061 0.000 2.189 111 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 111 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 111 G C 0.822 175.655 174.900 -0.111 0.000 0.975 111 G CA 0.906 45.975 45.100 -0.052 0.000 0.644 111 G HN 0.673 nan 8.290 nan 0.000 0.537 112 E N -0.823 119.227 120.200 -0.249 0.000 2.478 112 E HA 0.261 4.611 4.350 -0.000 0.000 0.198 112 E C -0.066 176.224 176.600 -0.516 0.000 1.046 112 E CA 0.247 56.405 56.400 -0.404 0.000 0.870 112 E CB 0.003 29.360 29.700 -0.572 0.000 0.818 112 E HN 0.418 nan 8.360 nan 0.000 0.527 113 F N -0.104 119.813 119.950 -0.054 0.000 2.536 113 F HA 0.481 5.008 4.527 -0.000 0.000 0.322 113 F C 0.675 176.426 175.800 -0.081 0.000 1.144 113 F CA -1.376 56.567 58.000 -0.096 0.000 0.924 113 F CB 1.853 40.745 39.000 -0.180 0.000 1.181 113 F HN -0.086 nan 8.300 nan 0.000 0.438 114 A N 2.102 125.006 122.820 0.141 0.000 2.167 114 A HA 0.612 4.932 4.320 -0.000 0.000 0.214 114 A C 0.801 178.427 177.584 0.069 0.000 1.151 114 A CA 1.161 53.247 52.037 0.081 0.000 0.735 114 A CB -0.230 18.806 19.000 0.060 0.000 0.802 114 A HN 0.921 nan 8.150 nan 0.000 0.467 115 A N -1.713 121.131 122.820 0.041 0.000 2.586 115 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 115 A C -1.523 176.011 177.584 -0.083 0.000 1.062 115 A CA -0.371 51.677 52.037 0.018 0.000 0.666 115 A CB 0.508 19.508 19.000 0.000 0.000 1.281 115 A HN 0.501 nan 8.150 nan 0.000 0.421 116 L N 1.399 122.581 121.223 -0.070 0.000 2.372 116 L HA 0.665 5.004 4.340 -0.000 0.000 0.274 116 L C -1.847 174.964 176.870 -0.099 0.000 0.988 116 L CA -0.753 53.984 54.840 -0.172 0.000 0.833 116 L CB 1.288 43.176 42.059 -0.285 0.000 1.236 116 L HN 0.634 nan 8.230 nan 0.000 0.410 117 I N 3.570 124.078 120.570 -0.103 0.000 2.355 117 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 117 I C 0.451 176.545 176.117 -0.038 0.000 0.999 117 I CA -0.150 61.118 61.300 -0.053 0.000 1.163 117 I CB 1.948 39.949 38.000 0.000 0.000 1.316 117 I HN 0.489 nan 8.210 nan 0.000 0.454 118 T N 2.138 116.614 114.554 -0.130 0.000 2.867 118 T HA 0.826 5.176 4.350 -0.000 0.000 0.282 118 T C 0.348 174.834 174.700 -0.356 0.000 1.000 118 T CA -0.788 61.196 62.100 -0.194 0.000 1.042 118 T CB 1.592 70.214 68.868 -0.410 0.000 0.973 118 T HN 0.654 nan 8.240 nan 0.000 0.465 119 G N 1.883 110.595 108.800 -0.147 0.000 2.535 119 G HA2 0.660 4.620 3.960 -0.000 0.000 0.303 119 G HA3 0.660 4.620 3.960 -0.000 0.000 0.303 119 G C -2.624 172.206 174.900 -0.117 0.000 1.237 119 G CA -1.909 43.072 45.100 -0.197 0.000 0.986 119 G HN 0.732 nan 8.290 nan 0.000 0.494 120 P HA 0.266 nan 4.420 nan 0.000 0.275 120 P C -0.123 177.252 177.300 0.124 0.000 1.227 120 P CA -0.019 63.103 63.100 0.036 0.000 0.781 120 P CB 1.465 33.199 31.700 0.057 0.000 0.906 121 V N 0.207 120.209 119.914 0.147 0.000 3.158 121 V HA 0.564 4.684 4.120 -0.000 0.000 0.315 121 V C -0.546 175.597 176.094 0.083 0.000 1.148 121 V CA -0.787 61.554 62.300 0.069 0.000 1.042 121 V CB 2.120 33.887 31.823 -0.093 0.000 1.101 121 V HN 0.654 nan 8.190 nan 0.000 0.448 122 H N 1.368 120.412 119.070 -0.043 0.000 2.685 122 H HA 0.405 4.961 4.556 -0.000 0.000 0.307 122 H C 0.617 175.934 175.328 -0.018 0.000 1.017 122 H CA -0.233 55.805 56.048 -0.016 0.000 1.237 122 H CB 1.900 31.654 29.762 -0.013 0.000 1.409 122 H HN 0.998 nan 8.280 nan 0.000 0.488 123 K N 2.908 123.301 120.400 -0.011 0.000 2.209 123 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 123 K C 1.577 178.260 176.600 0.139 0.000 1.048 123 K CA 1.340 57.708 56.287 0.137 0.000 0.940 123 K CB 0.008 32.528 32.500 0.033 0.000 0.729 123 K HN 0.734 nan 8.250 nan 0.000 0.451 124 G N 0.845 109.762 108.800 0.195 0.000 2.464 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.214 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.214 124 G C 1.413 176.450 174.900 0.229 0.000 1.218 124 G CA 0.708 45.984 45.100 0.294 0.000 0.794 124 G HN 0.236 nan 8.290 nan 0.000 0.542 125 V N 1.049 121.102 119.914 0.232 0.000 2.380 125 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 125 V C 2.751 178.849 176.094 0.007 0.000 1.063 125 V CA 1.957 64.260 62.300 0.006 0.000 1.055 125 V CB -0.331 31.425 31.823 -0.111 0.000 0.657 125 V HN 0.457 nan 8.190 nan 0.000 0.455 126 I N 0.289 120.863 120.570 0.006 0.000 2.202 126 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 126 I C 2.418 178.535 176.117 -0.000 0.000 1.091 126 I CA 1.839 63.100 61.300 -0.065 0.000 1.368 126 I CB -0.625 37.247 38.000 -0.212 0.000 1.058 126 I HN 0.375 nan 8.210 nan 0.000 0.410 127 N N 0.908 119.640 118.700 0.054 0.000 2.084 127 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 127 N C 1.294 176.827 175.510 0.037 0.000 1.030 127 N CA 1.380 54.466 53.050 0.060 0.000 0.849 127 N CB -0.523 38.007 38.487 0.071 0.000 1.012 127 N HN 0.306 nan 8.380 nan 0.000 0.423 128 D N 0.588 121.009 120.400 0.035 0.000 2.384 128 D HA -0.051 4.589 4.640 -0.000 0.000 0.222 128 D C 1.014 177.320 176.300 0.010 0.000 0.976 128 D CA 0.310 54.323 54.000 0.021 0.000 0.915 128 D CB -0.033 40.778 40.800 0.018 0.000 0.896 128 D HN 0.264 nan 8.370 nan 0.000 0.523 129 A N -0.509 122.315 122.820 0.006 0.000 2.308 129 A HA 0.473 4.793 4.320 -0.000 0.000 0.217 129 A C 1.686 179.274 177.584 0.007 0.000 1.216 129 A CA 0.637 52.674 52.037 -0.000 0.000 0.864 129 A CB 0.155 19.147 19.000 -0.013 0.000 0.902 129 A HN 0.175 nan 8.150 nan 0.000 0.499 130 G N -0.366 108.443 108.800 0.015 0.000 2.136 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 130 G C -0.049 174.868 174.900 0.028 0.000 0.989 130 G CA 0.276 45.389 45.100 0.021 0.000 0.682 130 G HN 0.600 nan 8.290 nan 0.000 0.522 131 I N 2.002 122.590 120.570 0.030 0.000 2.330 131 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 131 I C 0.907 177.077 176.117 0.088 0.000 1.001 131 I CA -0.564 60.763 61.300 0.045 0.000 1.193 131 I CB 1.751 39.756 38.000 0.008 0.000 1.345 131 I HN 0.262 nan 8.210 nan 0.000 0.461 132 S N 6.159 121.921 115.700 0.103 0.000 2.498 132 S HA 0.424 4.894 4.470 -0.000 0.000 0.281 132 S C -0.760 173.976 174.600 0.228 0.000 1.265 132 S CA -0.151 58.123 58.200 0.122 0.000 1.071 132 S CB 0.258 63.510 63.200 0.086 0.000 0.894 132 S HN 0.485 nan 8.310 nan 0.000 0.491 133 F N 1.981 121.927 119.950 -0.007 0.000 2.615 133 F HA 0.462 4.989 4.527 -0.000 0.000 0.312 133 F C 0.451 176.222 175.800 -0.048 0.000 1.119 133 F CA -0.581 57.401 58.000 -0.030 0.000 0.979 133 F CB 1.666 40.616 39.000 -0.084 0.000 1.266 133 F HN 0.632 nan 8.300 nan 0.000 0.444 134 T N 1.986 116.109 114.554 -0.719 0.000 3.085 134 T HA 0.598 4.948 4.350 -0.000 0.000 0.241 134 T C 0.308 174.498 174.700 -0.851 0.000 0.988 134 T CA 0.373 62.151 62.100 -0.535 0.000 1.117 134 T CB 0.453 69.149 68.868 -0.287 0.000 0.978 134 T HN 0.901 nan 8.240 nan 0.000 0.454 135 G N -0.749 107.240 108.800 -1.351 0.000 2.338 135 G HA2 0.377 4.337 3.960 -0.000 0.000 0.295 135 G HA3 0.377 4.337 3.960 -0.000 0.000 0.295 135 G C -0.556 173.926 174.900 -0.697 0.000 1.461 135 G CA -0.672 43.826 45.100 -1.003 0.000 0.817 135 G HN 0.190 nan 8.290 nan 0.000 0.556 136 H N -0.239 118.699 119.070 -0.221 0.000 2.357 136 H HA -0.106 4.450 4.556 -0.000 0.000 0.296 136 H C 2.865 178.031 175.328 -0.270 0.000 1.108 136 H CA 2.747 58.593 56.048 -0.337 0.000 1.273 136 H CB -0.121 29.546 29.762 -0.158 0.000 1.367 136 H HN 0.468 nan 8.280 nan 0.000 0.498 137 T N 0.630 115.241 114.554 0.096 0.000 2.624 137 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 137 T C 1.797 176.547 174.700 0.083 0.000 1.041 137 T CA 1.940 64.127 62.100 0.144 0.000 1.159 137 T CB -0.221 68.719 68.868 0.121 0.000 0.863 137 T HN 0.412 nan 8.240 nan 0.000 0.434 138 E N 0.338 120.528 120.200 -0.017 0.000 2.072 138 E HA 0.073 4.422 4.350 -0.000 0.000 0.190 138 E C 1.693 178.301 176.600 0.014 0.000 0.982 138 E CA 0.428 56.816 56.400 -0.021 0.000 0.803 138 E CB -0.506 29.141 29.700 -0.088 0.000 0.755 138 E HN 0.521 nan 8.360 nan 0.000 0.453 139 F N 0.104 119.947 119.950 -0.180 0.000 2.095 139 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 139 F C 1.527 177.340 175.800 0.022 0.000 1.104 139 F CA 1.351 59.289 58.000 -0.104 0.000 1.232 139 F CB -0.062 38.855 39.000 -0.138 0.000 0.987 139 F HN -0.027 nan 8.300 nan 0.000 0.475 140 F N 0.672 120.806 119.950 0.306 0.000 2.293 140 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 140 F C 2.528 178.371 175.800 0.072 0.000 1.089 140 F CA 1.198 59.334 58.000 0.227 0.000 1.377 140 F CB -1.313 37.901 39.000 0.356 0.000 1.051 140 F HN 0.138 nan 8.300 nan 0.000 0.511 141 E N 0.289 120.612 120.200 0.206 0.000 2.106 141 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 141 E C 2.150 178.775 176.600 0.043 0.000 0.984 141 E CA 1.102 57.558 56.400 0.093 0.000 0.806 141 E CB -0.023 29.715 29.700 0.062 0.000 0.750 141 E HN 0.284 nan 8.360 nan 0.000 0.458 142 E N 0.885 121.086 120.200 0.002 0.000 2.122 142 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 142 E C 2.078 178.636 176.600 -0.071 0.000 0.977 142 E CA 0.415 56.790 56.400 -0.041 0.000 0.820 142 E CB -0.038 29.623 29.700 -0.065 0.000 0.770 142 E HN 0.161 nan 8.360 nan 0.000 0.462 143 R N 0.503 120.922 120.500 -0.134 0.000 2.235 143 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 143 R C 1.578 177.887 176.300 0.015 0.000 1.059 143 R CA 1.305 57.325 56.100 -0.133 0.000 0.997 143 R CB 0.088 30.209 30.300 -0.300 0.000 0.884 143 R HN 0.053 nan 8.270 nan 0.000 0.462 144 S N 0.044 115.790 115.700 0.076 0.000 2.602 144 S HA -0.016 4.453 4.470 -0.000 0.000 0.240 144 S C 0.008 174.643 174.600 0.059 0.000 0.992 144 S CA -0.280 57.986 58.200 0.111 0.000 0.971 144 S CB 0.219 63.534 63.200 0.193 0.000 0.855 144 S HN 0.451 nan 8.310 nan 0.000 0.481 145 Q N 0.159 119.977 119.800 0.032 0.000 2.388 145 Q HA -0.230 4.110 4.340 -0.000 0.000 0.346 145 Q C 0.106 176.118 176.000 0.020 0.000 1.319 145 Q CA 0.641 56.456 55.803 0.019 0.000 1.023 145 Q CB -2.556 26.191 28.738 0.015 0.000 1.247 145 Q HN 0.779 nan 8.270 nan 0.000 0.411 146 A N 1.166 123.997 122.820 0.019 0.000 2.340 146 A HA 0.349 4.669 4.320 -0.000 0.000 0.268 146 A C 1.184 178.775 177.584 0.011 0.000 1.100 146 A CA -0.098 51.946 52.037 0.011 0.000 0.803 146 A CB 0.714 19.713 19.000 -0.001 0.000 1.043 146 A HN 0.612 nan 8.150 nan 0.000 0.488 147 K N 0.109 120.515 120.400 0.010 0.000 2.097 147 K HA -0.016 4.303 4.320 -0.000 0.000 0.206 147 K C 0.307 176.915 176.600 0.014 0.000 1.049 147 K CA 1.606 57.900 56.287 0.011 0.000 0.933 147 K CB -0.095 32.411 32.500 0.011 0.000 0.717 147 K HN 0.366 nan 8.250 nan 0.000 0.442 148 K N 0.245 120.654 120.400 0.016 0.000 2.600 148 K HA 0.222 4.541 4.320 -0.000 0.000 0.262 148 K C -1.823 174.788 176.600 0.019 0.000 0.935 148 K CA -0.428 55.870 56.287 0.019 0.000 0.866 148 K CB 2.182 34.696 32.500 0.024 0.000 1.354 148 K HN 0.123 nan 8.250 nan 0.000 0.419 149 V N 0.503 120.430 119.914 0.022 0.000 2.864 149 V HA 0.908 5.027 4.120 -0.000 0.000 0.314 149 V C -0.689 175.421 176.094 0.027 0.000 1.073 149 V CA -0.692 61.621 62.300 0.022 0.000 0.956 149 V CB 1.823 33.663 31.823 0.028 0.000 1.023 149 V HN 0.415 nan 8.190 nan 0.000 0.435 154 A N 1.103 123.935 122.820 0.021 0.000 2.398 154 A HA 0.931 5.251 4.320 -0.000 0.000 0.301 154 A C -0.308 177.309 177.584 0.055 0.000 1.041 154 A CA 0.001 52.056 52.037 0.030 0.000 0.711 154 A CB 1.633 20.659 19.000 0.043 0.000 1.240 154 A HN 0.676 nan 8.150 nan 0.000 0.420 155 T N -1.401 113.185 114.554 0.053 0.000 2.922 155 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 155 T C 0.763 175.509 174.700 0.077 0.000 1.005 155 T CA 0.024 62.167 62.100 0.071 0.000 0.982 155 T CB 1.297 70.208 68.868 0.071 0.000 1.158 155 T HN 0.640 nan 8.240 nan 0.000 0.566 156 E N -0.410 119.841 120.200 0.085 0.000 2.401 156 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 156 E C 1.210 177.852 176.600 0.070 0.000 1.023 156 E CA 0.869 57.316 56.400 0.078 0.000 0.859 156 E CB 0.133 29.876 29.700 0.072 0.000 0.780 156 E HN 0.560 nan 8.360 nan 0.000 0.523 157 E N -0.583 119.660 120.200 0.072 0.000 2.453 157 E HA 0.140 4.490 4.350 -0.000 0.000 0.211 157 E C -0.308 176.326 176.600 0.057 0.000 0.897 157 E CA -0.032 56.407 56.400 0.066 0.000 1.063 157 E CB 0.984 30.732 29.700 0.079 0.000 1.080 157 E HN 0.099 nan 8.360 nan 0.000 0.512 158 L N 0.602 121.857 121.223 0.053 0.000 2.445 158 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 158 L C -1.502 175.381 176.870 0.022 0.000 0.974 158 L CA -0.443 54.425 54.840 0.047 0.000 0.822 158 L CB 1.895 44.001 42.059 0.079 0.000 1.339 158 L HN -0.240 nan 8.230 nan 0.000 0.409 159 R N 3.776 124.270 120.500 -0.009 0.000 2.393 159 R HA 0.783 5.122 4.340 -0.000 0.000 0.315 159 R C -1.564 174.714 176.300 -0.037 0.000 0.952 159 R CA -0.865 55.201 56.100 -0.056 0.000 0.842 159 R CB 2.146 32.353 30.300 -0.156 0.000 1.163 159 R HN 0.420 nan 8.270 nan 0.000 0.450 160 V N 2.552 122.450 119.914 -0.026 0.000 2.443 160 V HA 0.502 4.621 4.120 -0.000 0.000 0.293 160 V C -0.159 175.907 176.094 -0.047 0.000 1.021 160 V CA -0.773 61.522 62.300 -0.008 0.000 0.848 160 V CB 1.553 33.407 31.823 0.051 0.000 0.998 160 V HN 0.926 nan 8.190 nan 0.000 0.424 161 A N 6.021 128.806 122.820 -0.058 0.000 2.282 161 A HA 0.959 5.279 4.320 -0.000 0.000 0.319 161 A C -0.750 176.799 177.584 -0.058 0.000 1.121 161 A CA -0.550 51.451 52.037 -0.060 0.000 0.836 161 A CB 0.913 19.875 19.000 -0.062 0.000 1.146 161 A HN 0.781 nan 8.150 nan 0.000 0.494 162 L N 0.712 121.902 121.223 -0.054 0.000 2.362 162 L HA 0.561 4.900 4.340 -0.000 0.000 0.271 162 L C 1.164 178.022 176.870 -0.021 0.000 1.002 162 L CA -0.657 54.153 54.840 -0.050 0.000 0.818 162 L CB 2.049 44.065 42.059 -0.072 0.000 1.298 162 L HN 0.846 nan 8.230 nan 0.000 0.420 163 A N 1.074 123.892 122.820 -0.003 0.000 1.975 163 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 163 A C 0.887 178.487 177.584 0.027 0.000 1.170 163 A CA 1.257 53.303 52.037 0.015 0.000 0.656 163 A CB -0.175 18.842 19.000 0.028 0.000 0.821 163 A HN 0.744 nan 8.150 nan 0.000 0.449 164 T N -3.392 111.185 114.554 0.039 0.000 2.900 164 T HA 0.534 4.883 4.350 -0.000 0.000 0.295 164 T C 0.281 174.992 174.700 0.018 0.000 1.044 164 T CA 0.067 62.191 62.100 0.040 0.000 0.995 164 T CB 1.652 70.562 68.868 0.069 0.000 1.072 164 T HN 0.371 nan 8.240 nan 0.000 0.473 165 T N -0.337 114.212 114.554 -0.009 0.000 3.685 165 T HA 0.232 4.582 4.350 -0.000 0.000 0.215 165 T C 0.262 174.881 174.700 -0.135 0.000 0.797 165 T CA -0.114 61.928 62.100 -0.097 0.000 1.962 165 T CB -0.768 68.079 68.868 -0.035 0.000 2.541 165 T HN 0.744 nan 8.240 nan 0.000 0.359 166 H N 1.521 120.620 119.070 0.049 0.000 2.855 166 H HA 0.554 5.109 4.556 -0.000 0.000 0.238 166 H C -0.608 174.692 175.328 -0.048 0.000 1.847 166 H CA -0.326 55.710 56.048 -0.020 0.000 1.368 166 H CB -1.028 28.698 29.762 -0.059 0.000 1.758 166 H HN 0.243 nan 8.280 nan 0.000 0.546 167 L N 1.615 122.857 121.223 0.032 0.000 2.330 167 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 167 L C -1.971 174.888 176.870 -0.018 0.000 1.013 167 L CA -2.472 52.371 54.840 0.006 0.000 0.816 167 L CB 1.276 43.337 42.059 0.002 0.000 1.287 167 L HN 0.227 nan 8.230 nan 0.000 0.435 168 P HA 0.028 nan 4.420 nan 0.000 0.269 168 P C 0.551 177.816 177.300 -0.058 0.000 1.209 168 P CA -0.400 62.676 63.100 -0.040 0.000 0.776 168 P CB 0.758 32.437 31.700 -0.034 0.000 0.876 169 L N 4.098 125.276 121.223 -0.075 0.000 2.021 169 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 169 L C 2.332 179.126 176.870 -0.126 0.000 1.074 169 L CA 1.920 56.686 54.840 -0.124 0.000 0.760 169 L CB -0.679 41.307 42.059 -0.121 0.000 0.889 169 L HN 0.391 nan 8.230 nan 0.000 0.433 170 R N -0.623 119.826 120.500 -0.086 0.000 2.249 170 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 170 R C 1.738 177.999 176.300 -0.065 0.000 1.121 170 R CA 1.231 57.287 56.100 -0.073 0.000 0.997 170 R CB -0.750 29.519 30.300 -0.052 0.000 0.867 170 R HN 0.387 nan 8.270 nan 0.000 0.465 171 A N 1.038 123.822 122.820 -0.060 0.000 2.147 171 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 171 A C 1.956 179.512 177.584 -0.046 0.000 1.160 171 A CA 0.007 52.018 52.037 -0.045 0.000 0.781 171 A CB -0.133 18.848 19.000 -0.031 0.000 0.842 171 A HN 0.264 nan 8.150 nan 0.000 0.475 172 I N 0.178 120.705 120.570 -0.073 0.000 2.099 172 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 172 I C 3.009 179.097 176.117 -0.048 0.000 1.066 172 I CA 1.256 62.517 61.300 -0.067 0.000 1.324 172 I CB -0.505 37.402 38.000 -0.156 0.000 1.037 172 I HN 0.337 nan 8.210 nan 0.000 0.401 173 A N 0.806 123.584 122.820 -0.069 0.000 1.884 173 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 173 A C 1.989 179.560 177.584 -0.022 0.000 1.197 173 A CA 2.554 54.565 52.037 -0.043 0.000 0.637 173 A CB -0.864 18.105 19.000 -0.052 0.000 0.827 173 A HN 0.443 nan 8.150 nan 0.000 0.450 174 D N -0.388 119.997 120.400 -0.024 0.000 2.219 174 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 174 D C 2.154 178.449 176.300 -0.007 0.000 0.970 174 D CA 1.242 55.233 54.000 -0.015 0.000 0.851 174 D CB -0.355 40.435 40.800 -0.017 0.000 0.943 174 D HN 0.476 nan 8.370 nan 0.000 0.488 175 A N 1.046 123.862 122.820 -0.006 0.000 1.930 175 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 175 A C 1.210 178.801 177.584 0.012 0.000 1.175 175 A CA 0.425 52.464 52.037 0.003 0.000 0.627 175 A CB -0.245 18.758 19.000 0.005 0.000 0.815 175 A HN 0.097 nan 8.150 nan 0.000 0.443 176 I N 2.917 123.496 120.570 0.015 0.000 2.453 176 I HA 0.074 4.244 4.170 -0.000 0.000 0.300 176 I C 0.618 176.746 176.117 0.019 0.000 1.159 176 I CA 0.540 61.855 61.300 0.024 0.000 1.379 176 I CB -1.593 36.426 38.000 0.033 0.000 1.460 176 I HN 0.317 nan 8.210 nan 0.000 0.601 177 T N 3.453 118.019 114.554 0.020 0.000 2.940 177 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 177 T C -1.834 172.883 174.700 0.029 0.000 1.033 177 T CA -1.957 60.153 62.100 0.017 0.000 1.033 177 T CB 2.193 71.067 68.868 0.011 0.000 1.079 177 T HN 0.097 nan 8.240 nan 0.000 0.496 178 P HA -0.119 nan 4.420 nan 0.000 0.216 178 P C 1.663 178.998 177.300 0.058 0.000 1.153 178 P CA 1.711 64.835 63.100 0.040 0.000 0.858 178 P CB -0.238 31.466 31.700 0.006 0.000 0.789 179 A N -0.428 122.407 122.820 0.024 0.000 1.851 179 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 179 A C 2.271 179.898 177.584 0.071 0.000 1.195 179 A CA 1.800 53.854 52.037 0.029 0.000 0.622 179 A CB -1.720 17.283 19.000 0.005 0.000 0.831 179 A HN 0.198 nan 8.150 nan 0.000 0.444 180 L N -1.104 120.149 121.223 0.049 0.000 1.990 180 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 180 L C 2.408 179.312 176.870 0.057 0.000 1.072 180 L CA 2.026 56.894 54.840 0.046 0.000 0.755 180 L CB -0.290 41.788 42.059 0.032 0.000 0.889 180 L HN 0.381 nan 8.230 nan 0.000 0.432 181 L N -0.548 120.711 121.223 0.060 0.000 2.187 181 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 181 L C 2.254 179.149 176.870 0.042 0.000 1.100 181 L CA 1.842 56.710 54.840 0.047 0.000 0.765 181 L CB -0.703 41.384 42.059 0.047 0.000 0.904 181 L HN 0.389 nan 8.230 nan 0.000 0.437 182 H N -0.804 118.264 119.070 -0.004 0.000 2.372 182 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 182 H C 2.101 177.428 175.328 -0.003 0.000 1.065 182 H CA 1.744 57.787 56.048 -0.007 0.000 1.364 182 H CB 0.314 30.070 29.762 -0.011 0.000 1.406 182 H HN 0.433 nan 8.280 nan 0.000 0.521 183 E N -0.537 119.728 120.200 0.109 0.000 2.072 183 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 183 E C 2.279 178.896 176.600 0.028 0.000 0.985 183 E CA 1.202 57.638 56.400 0.061 0.000 0.801 183 E CB 0.078 29.811 29.700 0.054 0.000 0.750 183 E HN 0.203 nan 8.360 nan 0.000 0.452 184 V N 1.669 121.595 119.914 0.020 0.000 2.261 184 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 184 V C 2.269 178.362 176.094 -0.002 0.000 1.047 184 V CA 1.676 63.982 62.300 0.010 0.000 1.015 184 V CB -0.401 31.426 31.823 0.006 0.000 0.642 184 V HN 0.269 nan 8.190 nan 0.000 0.446 185 I N 0.284 120.834 120.570 -0.033 0.000 2.315 185 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 185 I C 2.649 178.757 176.117 -0.016 0.000 1.117 185 I CA 1.282 62.556 61.300 -0.044 0.000 1.404 185 I CB -0.637 37.299 38.000 -0.107 0.000 1.071 185 I HN 0.292 nan 8.210 nan 0.000 0.419 186 A N 1.423 124.218 122.820 -0.041 0.000 1.858 186 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 186 A C 2.305 179.945 177.584 0.093 0.000 1.190 186 A CA 1.543 53.579 52.037 -0.001 0.000 0.617 186 A CB -0.817 18.175 19.000 -0.015 0.000 0.827 186 A HN 0.351 nan 8.150 nan 0.000 0.443 187 I N -0.891 119.726 120.570 0.080 0.000 2.226 187 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 187 I C 2.460 178.654 176.117 0.127 0.000 1.100 187 I CA 1.231 62.605 61.300 0.122 0.000 1.374 187 I CB -0.278 37.768 38.000 0.077 0.000 1.057 187 I HN 0.411 nan 8.210 nan 0.000 0.413 188 L N 0.483 121.752 121.223 0.076 0.000 1.976 188 L HA -0.291 4.049 4.340 -0.000 0.000 0.209 188 L C 2.736 179.637 176.870 0.053 0.000 1.071 188 L CA 2.048 56.910 54.840 0.036 0.000 0.746 188 L CB -1.064 40.997 42.059 0.003 0.000 0.890 188 L HN 0.292 nan 8.230 nan 0.000 0.432 189 H N -1.730 117.343 119.070 0.005 0.000 2.426 189 H HA -0.258 4.298 4.556 -0.000 0.000 0.298 189 H C 2.187 177.556 175.328 0.068 0.000 1.107 189 H CA 2.232 58.289 56.048 0.014 0.000 1.298 189 H CB 0.031 29.795 29.762 0.004 0.000 1.377 189 H HN 0.688 nan 8.280 nan 0.000 0.519 190 H N 0.371 119.501 119.070 0.100 0.000 2.307 190 H HA -0.058 4.498 4.556 -0.000 0.000 0.303 190 H C 1.601 176.945 175.328 0.026 0.000 1.073 190 H CA 1.875 57.963 56.048 0.068 0.000 1.338 190 H CB -0.242 29.571 29.762 0.084 0.000 1.389 190 H HN 0.241 nan 8.280 nan 0.000 0.503 191 D N -0.023 120.291 120.400 -0.143 0.000 2.263 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 191 D C 2.235 178.554 176.300 0.031 0.000 0.971 191 D CA 0.599 54.516 54.000 -0.139 0.000 0.867 191 D CB -0.112 40.706 40.800 0.029 0.000 0.929 191 D HN 0.394 nan 8.370 nan 0.000 0.492 192 L N 0.378 121.579 121.223 -0.037 0.000 2.179 192 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 192 L C 2.436 179.293 176.870 -0.021 0.000 1.096 192 L CA 0.785 55.598 54.840 -0.046 0.000 0.779 192 L CB -0.059 41.889 42.059 -0.184 0.000 0.922 192 L HN 0.092 nan 8.230 nan 0.000 0.443 193 R N -0.958 119.473 120.500 -0.114 0.000 2.140 193 R HA -0.038 4.301 4.340 -0.000 0.000 0.213 193 R C 2.042 178.307 176.300 -0.060 0.000 1.059 193 R CA 1.446 57.490 56.100 -0.094 0.000 1.000 193 R CB -0.716 29.504 30.300 -0.133 0.000 0.910 193 R HN 0.279 nan 8.270 nan 0.000 0.455 194 T N -1.041 113.439 114.554 -0.123 0.000 3.004 194 T HA 0.174 4.523 4.350 -0.000 0.000 0.243 194 T C 1.538 176.178 174.700 -0.099 0.000 1.020 194 T CA 0.231 62.254 62.100 -0.128 0.000 1.145 194 T CB 0.122 68.840 68.868 -0.249 0.000 0.876 194 T HN 0.025 nan 8.240 nan 0.000 0.449 195 K N 0.166 120.513 120.400 -0.088 0.000 2.426 195 K HA 0.418 4.738 4.320 -0.000 0.000 0.193 195 K C 0.412 176.854 176.600 -0.263 0.000 1.028 195 K CA 0.276 56.484 56.287 -0.132 0.000 1.047 195 K CB -0.096 32.348 32.500 -0.094 0.000 0.821 195 K HN 0.474 nan 8.250 nan 0.000 0.513 196 F N -1.130 118.771 119.950 -0.081 0.000 2.856 196 F HA 0.248 4.775 4.527 -0.000 0.000 0.338 196 F C 0.834 176.603 175.800 -0.052 0.000 1.100 196 F CA -0.289 57.676 58.000 -0.057 0.000 1.150 196 F CB 1.207 40.172 39.000 -0.058 0.000 1.101 196 F HN 0.011 nan 8.300 nan 0.000 0.548 197 G N 2.370 111.214 108.800 0.073 0.000 2.338 197 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.296 197 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.296 197 G C -0.174 174.747 174.900 0.036 0.000 1.040 197 G CA 0.092 45.212 45.100 0.033 0.000 1.004 197 G HN 0.382 nan 8.290 nan 0.000 0.509 198 I N 0.424 121.007 120.570 0.022 0.000 2.405 198 I HA 0.440 4.610 4.170 -0.000 0.000 0.280 198 I C 1.575 177.667 176.117 -0.042 0.000 1.027 198 I CA -0.357 60.938 61.300 -0.009 0.000 1.161 198 I CB 0.980 38.962 38.000 -0.030 0.000 1.300 198 I HN 0.207 nan 8.210 nan 0.000 0.463 199 A N 5.404 128.211 122.820 -0.022 0.000 1.852 199 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 199 A C 1.007 178.573 177.584 -0.031 0.000 1.215 199 A CA 1.622 53.649 52.037 -0.017 0.000 0.641 199 A CB -0.253 18.747 19.000 0.000 0.000 0.838 199 A HN 0.738 nan 8.150 nan 0.000 0.450 200 E N 0.502 120.689 120.200 -0.021 0.000 2.546 200 E HA 0.272 4.621 4.350 -0.000 0.000 0.227 200 E C -2.700 173.883 176.600 -0.028 0.000 1.009 200 E CA -2.171 54.226 56.400 -0.005 0.000 0.813 200 E CB 1.064 30.778 29.700 0.024 0.000 1.269 200 E HN 0.422 nan 8.360 nan 0.000 0.432 201 P HA 0.005 nan 4.420 nan 0.000 0.267 201 P C -0.617 176.674 177.300 -0.014 0.000 1.209 201 P CA -0.025 63.019 63.100 -0.093 0.000 0.763 201 P CB 0.683 32.262 31.700 -0.203 0.000 0.816 202 R N 3.963 124.453 120.500 -0.017 0.000 2.215 202 R HA 0.475 4.815 4.340 -0.000 0.000 0.337 202 R C 0.004 176.293 176.300 -0.019 0.000 1.010 202 R CA -0.681 55.418 56.100 -0.001 0.000 0.871 202 R CB 0.568 30.866 30.300 -0.003 0.000 1.134 202 R HN 0.515 nan 8.270 nan 0.000 0.477 203 I N 4.594 125.158 120.570 -0.011 0.000 2.321 203 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 203 I C 0.105 176.189 176.117 -0.055 0.000 0.998 203 I CA -0.632 60.646 61.300 -0.037 0.000 1.227 203 I CB 1.287 39.274 38.000 -0.022 0.000 1.368 203 I HN 0.354 nan 8.210 nan 0.000 0.466 204 L N 7.253 128.423 121.223 -0.089 0.000 2.260 204 L HA 0.376 4.715 4.340 -0.000 0.000 0.289 204 L C -0.421 176.354 176.870 -0.158 0.000 1.057 204 L CA -0.589 54.174 54.840 -0.128 0.000 0.811 204 L CB 1.135 43.086 42.059 -0.180 0.000 1.184 204 L HN 0.334 nan 8.230 nan 0.000 0.429 205 V N 2.784 122.617 119.914 -0.135 0.000 2.394 205 V HA 0.244 4.363 4.120 -0.000 0.000 0.282 205 V C 0.206 176.215 176.094 -0.142 0.000 1.031 205 V CA -0.660 61.567 62.300 -0.122 0.000 0.881 205 V CB 1.604 33.379 31.823 -0.079 0.000 0.982 205 V HN 0.805 nan 8.190 nan 0.000 0.451 206 C N 4.140 123.356 119.300 -0.140 0.000 2.539 206 C HA 0.665 5.124 4.460 -0.000 0.000 0.392 206 C C 1.274 176.230 174.990 -0.057 0.000 1.269 206 C CA -0.227 58.717 59.018 -0.124 0.000 2.250 206 C CB 0.520 28.187 27.740 -0.122 0.000 2.584 206 C HN 1.076 nan 8.230 nan 0.000 0.589 207 G N 1.031 109.813 108.800 -0.031 0.000 2.562 207 G HA2 0.415 4.375 3.960 -0.000 0.000 0.275 207 G HA3 0.415 4.375 3.960 -0.000 0.000 0.275 207 G C 0.524 175.459 174.900 0.057 0.000 1.196 207 G CA -0.410 44.696 45.100 0.011 0.000 0.908 207 G HN 0.745 nan 8.290 nan 0.000 0.524 208 L N -0.248 121.024 121.223 0.082 0.000 2.095 208 L HA 0.208 4.548 4.340 -0.000 0.000 0.204 208 L C 0.952 177.920 176.870 0.163 0.000 1.080 208 L CA 0.822 55.750 54.840 0.147 0.000 0.759 208 L CB -0.457 41.658 42.059 0.093 0.000 0.914 208 L HN 0.394 nan 8.230 nan 0.000 0.439 209 N N 0.870 119.624 118.700 0.091 0.000 2.489 209 N HA 0.311 5.051 4.740 -0.000 0.000 0.284 209 N C -2.552 172.999 175.510 0.068 0.000 1.158 209 N CA -1.568 51.521 53.050 0.065 0.000 0.965 209 N CB 0.266 38.771 38.487 0.030 0.000 1.195 209 N HN 0.070 nan 8.380 nan 0.000 0.506 210 P HA -0.020 nan 4.420 nan 0.000 0.267 210 P C -0.478 176.864 177.300 0.070 0.000 1.200 210 P CA 0.638 63.747 63.100 0.015 0.000 0.772 210 P CB 0.208 31.830 31.700 -0.130 0.000 0.855 211 H N 0.900 119.978 119.070 0.013 0.000 2.884 211 H HA -0.217 4.339 4.556 -0.000 0.000 0.289 211 H C 0.739 176.069 175.328 0.003 0.000 1.142 211 H CA -0.010 56.039 56.048 0.002 0.000 1.158 211 H CB -2.026 27.741 29.762 0.008 0.000 1.325 211 H HN 0.735 nan 8.280 nan 0.000 0.366 212 A N -1.052 121.837 122.820 0.116 0.000 2.739 212 A HA -0.136 4.184 4.320 -0.000 0.000 0.296 212 A C 1.915 179.538 177.584 0.065 0.000 1.488 212 A CA 1.844 53.919 52.037 0.064 0.000 0.746 212 A CB -1.927 17.090 19.000 0.029 0.000 1.047 212 A HN 1.948 nan 8.150 nan 0.000 0.477 213 G N -1.335 107.506 108.800 0.068 0.000 2.328 213 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 213 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 213 G C 0.393 175.344 174.900 0.086 0.000 1.014 213 G CA 1.210 46.344 45.100 0.056 0.000 0.620 213 G HN 2.344 nan 8.290 nan 0.000 0.530 214 E N -1.036 119.231 120.200 0.112 0.000 2.183 214 E HA -0.089 4.260 4.350 -0.000 0.000 0.196 214 E C 1.454 178.158 176.600 0.172 0.000 1.364 214 E CA 1.512 57.997 56.400 0.142 0.000 0.700 214 E CB -1.393 28.412 29.700 0.176 0.000 1.106 214 E HN 2.365 nan 8.360 nan 0.000 0.347 215 G N -0.824 108.040 108.800 0.107 0.000 2.168 215 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 215 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 215 G C 0.934 175.845 174.900 0.019 0.000 0.997 215 G CA 0.911 46.061 45.100 0.084 0.000 0.708 215 G HN 1.662 nan 8.290 nan 0.000 0.520 216 G N -2.171 106.631 108.800 0.004 0.000 2.231 216 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.206 216 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.206 216 G C 0.416 175.241 174.900 -0.125 0.000 0.996 216 G CA 0.685 45.739 45.100 -0.077 0.000 0.645 216 G HN 1.002 nan 8.290 nan 0.000 0.498 220 T N -2.197 112.350 114.554 -0.012 0.000 3.010 220 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 220 T C 1.404 176.102 174.700 -0.003 0.000 1.020 220 T CA 0.753 62.846 62.100 -0.012 0.000 0.938 220 T CB 0.406 69.262 68.868 -0.021 0.000 1.049 220 T HN 0.365 nan 8.240 nan 0.000 0.522 221 E N 1.889 122.089 120.200 0.001 0.000 2.171 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 221 E C 1.969 178.576 176.600 0.012 0.000 0.997 221 E CA 1.351 57.754 56.400 0.006 0.000 0.810 221 E CB -0.258 29.448 29.700 0.010 0.000 0.738 221 E HN 0.548 nan 8.360 nan 0.000 0.467 222 E N 0.114 120.323 120.200 0.014 0.000 2.077 222 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 222 E C 1.926 178.532 176.600 0.011 0.000 0.989 222 E CA 0.955 57.364 56.400 0.015 0.000 0.800 222 E CB -0.126 29.585 29.700 0.019 0.000 0.746 222 E HN 0.338 nan 8.360 nan 0.000 0.452 223 I N 0.863 121.437 120.570 0.008 0.000 2.286 223 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 223 I C 1.286 177.405 176.117 0.003 0.000 1.104 223 I CA 1.014 62.317 61.300 0.004 0.000 1.397 223 I CB -0.184 37.816 38.000 -0.001 0.000 1.072 223 I HN 0.011 nan 8.210 nan 0.000 0.417 224 D N -0.015 120.386 120.400 0.002 0.000 2.234 224 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 224 D C 1.759 178.062 176.300 0.005 0.000 0.962 224 D CA 1.242 55.242 54.000 0.001 0.000 0.855 224 D CB 0.138 40.936 40.800 -0.003 0.000 0.951 224 D HN 0.317 nan 8.370 nan 0.000 0.500 225 T N -0.551 114.009 114.554 0.011 0.000 3.409 225 T HA 0.205 4.555 4.350 -0.000 0.000 0.242 225 T C 2.079 176.794 174.700 0.025 0.000 1.000 225 T CA -0.357 61.754 62.100 0.018 0.000 1.180 225 T CB 0.149 69.028 68.868 0.019 0.000 1.210 225 T HN -0.091 nan 8.240 nan 0.000 0.373 226 I N 1.892 122.474 120.570 0.021 0.000 2.068 226 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 226 I C 2.324 178.449 176.117 0.014 0.000 1.046 226 I CA 1.796 63.107 61.300 0.018 0.000 1.306 226 I CB -0.558 37.450 38.000 0.013 0.000 1.023 226 I HN 0.203 nan 8.210 nan 0.000 0.399 227 I N 0.432 121.008 120.570 0.011 0.000 2.151 227 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 227 I C -0.365 175.760 176.117 0.013 0.000 1.080 227 I CA 1.782 63.087 61.300 0.008 0.000 1.339 227 I CB -1.762 36.243 38.000 0.007 0.000 1.039 227 I HN 0.179 nan 8.210 nan 0.000 0.409 228 P HA -0.142 nan 4.420 nan 0.000 0.216 228 P C 1.968 179.297 177.300 0.047 0.000 1.153 228 P CA 1.306 64.421 63.100 0.025 0.000 0.858 228 P CB 0.025 31.738 31.700 0.021 0.000 0.789 229 V N -0.433 119.520 119.914 0.065 0.000 2.307 229 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 229 V C 2.444 178.557 176.094 0.032 0.000 1.045 229 V CA 1.639 64.007 62.300 0.112 0.000 1.024 229 V CB -1.348 30.549 31.823 0.123 0.000 0.651 229 V HN 0.068 nan 8.190 nan 0.000 0.449 230 L N -0.161 121.061 121.223 -0.001 0.000 2.127 230 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 230 L C 2.276 179.134 176.870 -0.020 0.000 1.089 230 L CA 1.472 56.295 54.840 -0.028 0.000 0.757 230 L CB -0.773 41.272 42.059 -0.024 0.000 0.899 230 L HN 0.379 nan 8.230 nan 0.000 0.434 231 D N -0.306 120.094 120.400 0.000 0.000 2.162 231 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 231 D C 2.038 178.342 176.300 0.007 0.000 0.967 231 D CA 0.851 54.852 54.000 0.001 0.000 0.840 231 D CB 0.125 40.929 40.800 0.007 0.000 0.972 231 D HN 0.372 nan 8.370 nan 0.000 0.482 232 E N 0.580 120.799 120.200 0.032 0.000 2.031 232 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 232 E C 2.252 178.864 176.600 0.021 0.000 0.994 232 E CA 0.652 57.084 56.400 0.054 0.000 0.800 232 E CB -0.034 29.752 29.700 0.144 0.000 0.752 232 E HN 0.194 nan 8.360 nan 0.000 0.447 233 L N 0.201 121.410 121.223 -0.025 0.000 2.141 233 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 233 L C 2.786 179.599 176.870 -0.093 0.000 1.094 233 L CA 0.798 55.576 54.840 -0.103 0.000 0.763 233 L CB -0.337 41.602 42.059 -0.201 0.000 0.908 233 L HN 0.071 nan 8.230 nan 0.000 0.437 234 R N 0.168 120.632 120.500 -0.060 0.000 2.092 234 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 234 R C 2.404 178.683 176.300 -0.035 0.000 1.119 234 R CA 1.226 57.299 56.100 -0.046 0.000 0.970 234 R CB -0.386 29.898 30.300 -0.027 0.000 0.864 234 R HN 0.335 nan 8.270 nan 0.000 0.440 235 A N 0.946 123.752 122.820 -0.024 0.000 2.070 235 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 235 A C 1.629 179.200 177.584 -0.021 0.000 1.159 235 A CA 1.141 53.169 52.037 -0.015 0.000 0.656 235 A CB -0.172 18.825 19.000 -0.005 0.000 0.800 235 A HN 0.361 nan 8.150 nan 0.000 0.453 236 Q N -0.965 118.813 119.800 -0.038 0.000 2.320 236 Q HA 0.385 4.724 4.340 -0.000 0.000 0.201 236 Q C 0.749 176.714 176.000 -0.059 0.000 0.910 236 Q CA 0.213 55.988 55.803 -0.047 0.000 0.946 236 Q CB 0.136 28.835 28.738 -0.066 0.000 1.062 236 Q HN 0.783 nan 8.270 nan 0.000 0.503 240 L N 1.838 123.058 121.223 -0.005 0.000 2.333 240 L HA 0.483 4.823 4.340 -0.000 0.000 0.280 240 L C -0.384 176.475 176.870 -0.019 0.000 1.004 240 L CA -1.028 53.801 54.840 -0.017 0.000 0.820 240 L CB 1.544 43.582 42.059 -0.036 0.000 1.247 240 L HN 0.359 nan 8.230 nan 0.000 0.416 241 N N 2.307 120.992 118.700 -0.024 0.000 2.511 241 N HA 0.755 5.495 4.740 -0.000 0.000 0.249 241 N C -0.392 175.088 175.510 -0.049 0.000 0.971 241 N CA 0.113 53.151 53.050 -0.020 0.000 0.938 241 N CB 1.564 40.053 38.487 0.004 0.000 1.131 241 N HN 0.863 nan 8.380 nan 0.000 0.505 242 G N 2.526 111.300 108.800 -0.044 0.000 2.356 242 G HA2 0.097 4.057 3.960 -0.000 0.000 0.288 242 G HA3 0.097 4.057 3.960 -0.000 0.000 0.288 242 G C -3.191 171.687 174.900 -0.038 0.000 1.302 242 G CA -0.892 44.173 45.100 -0.059 0.000 0.887 242 G HN 0.370 nan 8.290 nan 0.000 0.521 243 P HA 0.459 nan 4.420 nan 0.000 0.271 243 P C -0.504 176.759 177.300 -0.061 0.000 1.220 243 P CA 0.128 63.200 63.100 -0.046 0.000 0.768 243 P CB 1.148 32.835 31.700 -0.021 0.000 0.848 244 L N 5.264 126.424 121.223 -0.105 0.000 2.303 244 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 244 L C -2.272 174.523 176.870 -0.125 0.000 1.011 244 L CA -2.849 51.904 54.840 -0.144 0.000 0.818 244 L CB 2.027 43.929 42.059 -0.262 0.000 1.326 244 L HN 0.157 nan 8.230 nan 0.000 0.435 245 P HA 0.048 nan 4.420 nan 0.000 0.267 245 P C -0.122 177.129 177.300 -0.082 0.000 1.205 245 P CA 0.013 63.089 63.100 -0.041 0.000 0.765 245 P CB 1.101 32.769 31.700 -0.053 0.000 0.828 246 A N 4.361 127.173 122.820 -0.013 0.000 1.908 246 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 246 A C 1.571 179.219 177.584 0.107 0.000 1.181 246 A CA 1.968 54.019 52.037 0.023 0.000 0.627 246 A CB -1.062 17.995 19.000 0.094 0.000 0.818 246 A HN 0.628 nan 8.150 nan 0.000 0.445 247 D N -1.688 118.762 120.400 0.083 0.000 2.352 247 D HA 0.003 4.643 4.640 -0.000 0.000 0.232 247 D C 1.066 177.382 176.300 0.027 0.000 1.055 247 D CA 1.259 55.307 54.000 0.081 0.000 0.891 247 D CB -0.320 40.522 40.800 0.069 0.000 0.897 247 D HN 0.310 nan 8.370 nan 0.000 0.529 248 T N 0.383 114.901 114.554 -0.060 0.000 3.085 248 T HA 0.048 4.398 4.350 -0.000 0.000 0.241 248 T C 1.729 176.251 174.700 -0.298 0.000 0.988 248 T CA 0.494 62.517 62.100 -0.129 0.000 1.117 248 T CB 0.055 68.805 68.868 -0.197 0.000 0.978 248 T HN 0.198 nan 8.240 nan 0.000 0.454 249 L N -0.764 120.159 121.223 -0.500 0.000 2.291 249 L HA 0.330 4.669 4.340 -0.000 0.000 0.214 249 L C 0.882 177.556 176.870 -0.328 0.000 1.120 249 L CA 1.415 55.832 54.840 -0.704 0.000 0.799 249 L CB -1.242 40.411 42.059 -0.676 0.000 0.925 249 L HN -0.016 nan 8.230 nan 0.000 0.446 250 F N 2.187 122.077 119.950 -0.100 0.000 2.859 250 F HA 0.346 4.873 4.527 -0.000 0.000 0.315 250 F C 0.531 176.342 175.800 0.020 0.000 1.207 250 F CA -0.160 57.819 58.000 -0.035 0.000 1.370 250 F CB -0.845 38.120 39.000 -0.059 0.000 1.314 250 F HN 0.314 nan 8.300 nan 0.000 0.555 251 Q N -0.083 119.850 119.800 0.222 0.000 2.377 251 Q HA 0.251 4.591 4.340 -0.000 0.000 0.271 251 Q C -1.818 174.289 176.000 0.179 0.000 1.077 251 Q CA -2.004 53.921 55.803 0.203 0.000 0.820 251 Q CB 2.058 30.930 28.738 0.222 0.000 1.347 251 Q HN -0.035 nan 8.270 nan 0.000 0.444 252 P HA -0.307 nan 4.420 nan 0.000 0.216 252 P C 0.888 178.219 177.300 0.051 0.000 1.154 252 P CA 1.837 64.989 63.100 0.086 0.000 0.865 252 P CB 0.164 31.904 31.700 0.066 0.000 0.789 253 K N -2.129 118.282 120.400 0.018 0.000 2.209 253 K HA -0.184 4.135 4.320 -0.000 0.000 0.204 253 K C 1.596 178.101 176.600 -0.158 0.000 1.048 253 K CA 1.596 57.828 56.287 -0.091 0.000 0.940 253 K CB -0.933 31.466 32.500 -0.168 0.000 0.729 253 K HN 0.184 nan 8.250 nan 0.000 0.451 254 Y N 1.293 121.582 120.300 -0.018 0.000 2.301 254 Y HA 0.141 4.691 4.550 -0.000 0.000 0.295 254 Y C 2.187 178.060 175.900 -0.045 0.000 1.126 254 Y CA 0.444 58.519 58.100 -0.042 0.000 1.154 254 Y CB -0.079 38.340 38.460 -0.069 0.000 1.075 254 Y HN -0.150 nan 8.280 nan 0.000 0.534 255 L N -0.180 121.126 121.223 0.139 0.000 2.079 255 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 255 L C 1.290 178.187 176.870 0.045 0.000 1.081 255 L CA 1.369 56.252 54.840 0.072 0.000 0.752 255 L CB -0.493 41.625 42.059 0.098 0.000 0.896 255 L HN 0.151 nan 8.230 nan 0.000 0.433 256 D N 0.016 120.438 120.400 0.037 0.000 2.392 256 D HA -0.083 4.556 4.640 -0.000 0.000 0.228 256 D C 0.718 177.021 176.300 0.004 0.000 1.003 256 D CA 0.732 54.743 54.000 0.018 0.000 0.917 256 D CB -0.148 40.658 40.800 0.010 0.000 0.890 256 D HN 0.340 nan 8.370 nan 0.000 0.532 257 N N -0.083 118.619 118.700 0.005 0.000 2.433 257 N HA 0.353 5.093 4.740 -0.000 0.000 0.270 257 N C -0.720 174.792 175.510 0.003 0.000 1.354 257 N CA -0.028 53.020 53.050 -0.003 0.000 0.889 257 N CB 1.586 40.063 38.487 -0.018 0.000 1.285 257 N HN -0.037 nan 8.380 nan 0.000 0.503 258 A N -0.344 122.476 122.820 0.000 0.000 2.594 258 A HA 0.462 4.781 4.320 -0.000 0.000 0.295 258 A C -0.284 177.285 177.584 -0.025 0.000 1.071 258 A CA -0.539 51.491 52.037 -0.012 0.000 0.685 258 A CB 1.415 20.404 19.000 -0.017 0.000 1.285 258 A HN -0.069 nan 8.150 nan 0.000 0.405 259 D N 0.266 120.641 120.400 -0.043 0.000 2.301 259 D HA 0.367 5.007 4.640 -0.000 0.000 0.206 259 D C 0.745 176.988 176.300 -0.094 0.000 0.979 259 D CA 1.728 55.690 54.000 -0.064 0.000 0.874 259 D CB 0.675 41.429 40.800 -0.077 0.000 0.968 259 D HN 0.845 nan 8.370 nan 0.000 0.510 260 A N 0.050 122.813 122.820 -0.094 0.000 2.610 260 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 260 A C -1.352 176.173 177.584 -0.098 0.000 1.086 260 A CA -0.557 51.415 52.037 -0.109 0.000 0.677 260 A CB 1.661 20.568 19.000 -0.155 0.000 1.278 260 A HN -0.105 nan 8.150 nan 0.000 0.414 261 V N 0.830 120.687 119.914 -0.096 0.000 2.555 261 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 261 V C -0.967 175.063 176.094 -0.106 0.000 1.038 261 V CA -0.491 61.726 62.300 -0.138 0.000 0.887 261 V CB 1.549 33.254 31.823 -0.197 0.000 0.991 261 V HN 0.868 nan 8.190 nan 0.000 0.434 262 L N 4.818 125.969 121.223 -0.119 0.000 2.316 262 L HA 0.883 5.223 4.340 -0.000 0.000 0.280 262 L C 0.202 177.015 176.870 -0.094 0.000 1.006 262 L CA 0.167 54.955 54.840 -0.087 0.000 0.836 262 L CB 0.841 42.857 42.059 -0.071 0.000 1.221 262 L HN 0.774 nan 8.230 nan 0.000 0.418 266 H N 0.921 120.034 119.070 0.072 0.000 2.261 266 H HA -0.177 4.379 4.556 -0.000 0.000 0.290 266 H C 0.420 175.721 175.328 -0.045 0.000 1.081 266 H CA 3.001 59.031 56.048 -0.029 0.000 1.196 266 H CB -0.122 29.615 29.762 -0.042 0.000 1.350 266 H HN 0.877 nan 8.280 nan 0.000 0.498 267 D N 0.152 120.762 120.400 0.351 0.000 2.378 267 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 267 D C 2.123 178.406 176.300 -0.029 0.000 1.012 267 D CA 0.371 54.493 54.000 0.204 0.000 0.905 267 D CB -0.199 40.752 40.800 0.251 0.000 0.895 267 D HN 0.582 nan 8.370 nan 0.000 0.532 268 Q N -0.449 119.157 119.800 -0.324 0.000 2.250 268 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 268 Q C 1.645 177.521 176.000 -0.206 0.000 0.941 268 Q CA 1.008 56.540 55.803 -0.452 0.000 0.872 268 Q CB 0.326 28.372 28.738 -1.154 0.000 0.965 268 Q HN 0.243 nan 8.270 nan 0.000 0.480 269 G N -0.352 108.336 108.800 -0.187 0.000 2.848 269 G HA2 0.100 4.060 3.960 -0.000 0.000 0.213 269 G HA3 0.100 4.060 3.960 -0.000 0.000 0.213 269 G C 1.199 175.967 174.900 -0.220 0.000 1.101 269 G CA -0.212 44.847 45.100 -0.069 0.000 0.778 269 G HN 0.174 nan 8.290 nan 0.000 0.536 270 L N 0.520 121.601 121.223 -0.237 0.000 2.131 270 L HA 0.058 4.398 4.340 -0.000 0.000 0.206 270 L C -0.275 176.483 176.870 -0.187 0.000 1.087 270 L CA 0.726 55.432 54.840 -0.224 0.000 0.767 270 L CB -1.091 40.779 42.059 -0.314 0.000 0.917 270 L HN 0.066 nan 8.230 nan 0.000 0.441 271 P HA -0.157 nan 4.420 nan 0.000 0.215 271 P C 2.012 179.203 177.300 -0.183 0.000 1.157 271 P CA 1.306 64.318 63.100 -0.146 0.000 0.874 271 P CB 0.077 31.688 31.700 -0.147 0.000 0.790 272 V N -0.727 118.963 119.914 -0.373 0.000 2.358 272 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 272 V C 2.419 178.411 176.094 -0.170 0.000 1.047 272 V CA 1.509 63.589 62.300 -0.367 0.000 1.035 272 V CB -1.244 30.069 31.823 -0.851 0.000 0.658 272 V HN 0.051 nan 8.190 nan 0.000 0.452 273 L N 0.003 121.111 121.223 -0.190 0.000 2.042 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 273 L C 2.502 179.337 176.870 -0.059 0.000 1.076 273 L CA 1.963 56.755 54.840 -0.080 0.000 0.749 273 L CB -0.497 41.521 42.059 -0.069 0.000 0.893 273 L HN 0.129 nan 8.230 nan 0.000 0.432 274 K N -1.031 119.331 120.400 -0.063 0.000 2.103 274 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 274 K C 2.104 178.659 176.600 -0.075 0.000 1.052 274 K CA 1.497 57.753 56.287 -0.052 0.000 0.945 274 K CB -0.838 31.645 32.500 -0.028 0.000 0.722 274 K HN 0.440 nan 8.250 nan 0.000 0.443 275 Y N 2.773 122.971 120.300 -0.170 0.000 2.384 275 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 275 Y C 1.264 177.009 175.900 -0.259 0.000 1.152 275 Y CA 1.804 59.791 58.100 -0.189 0.000 1.258 275 Y CB 0.100 38.462 38.460 -0.162 0.000 0.979 275 Y HN 0.204 nan 8.280 nan 0.000 0.549 276 Q N -1.986 117.657 119.800 -0.261 0.000 2.084 276 Q HA 0.355 4.695 4.340 -0.000 0.000 0.230 276 Q C 1.147 177.000 176.000 -0.245 0.000 0.806 276 Q CA 0.353 55.942 55.803 -0.357 0.000 1.083 276 Q CB 0.128 28.806 28.738 -0.100 0.000 1.208 276 Q HN 0.174 nan 8.270 nan 0.000 0.462 277 G N -0.188 108.480 108.800 -0.220 0.000 2.662 277 G HA2 0.088 4.048 3.960 -0.000 0.000 0.212 277 G HA3 0.088 4.048 3.960 -0.000 0.000 0.212 277 G C 0.021 174.977 174.900 0.093 0.000 1.141 277 G CA -0.245 44.835 45.100 -0.034 0.000 0.797 277 G HN 0.345 nan 8.290 nan 0.000 0.531 278 F N -0.066 119.868 119.950 -0.028 0.000 3.071 278 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 278 F C 1.590 177.393 175.800 0.005 0.000 0.919 278 F CA 0.632 58.620 58.000 -0.021 0.000 1.050 278 F CB -1.649 37.339 39.000 -0.020 0.000 1.040 278 F HN 0.515 nan 8.300 nan 0.000 0.692 279 G N 0.803 109.672 108.800 0.117 0.000 2.390 279 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.299 279 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.299 279 G C 0.837 175.817 174.900 0.133 0.000 1.002 279 G CA 0.754 45.921 45.100 0.111 0.000 0.979 279 G HN 0.767 nan 8.290 nan 0.000 0.513 280 R N -0.603 119.977 120.500 0.132 0.000 2.549 280 R HA 0.337 4.677 4.340 -0.000 0.000 0.399 280 R C 1.380 177.741 176.300 0.102 0.000 0.964 280 R CA 0.292 56.467 56.100 0.125 0.000 1.173 280 R CB 0.081 30.460 30.300 0.131 0.000 1.535 280 R HN 0.462 nan 8.270 nan 0.000 0.551 281 G N 0.475 109.327 108.800 0.085 0.000 2.569 281 G HA2 0.366 4.325 3.960 -0.000 0.000 0.249 281 G HA3 0.366 4.325 3.960 -0.000 0.000 0.249 281 G C -0.624 174.304 174.900 0.046 0.000 1.216 281 G CA -0.176 44.960 45.100 0.060 0.000 0.845 281 G HN 0.017 nan 8.290 nan 0.000 0.568 282 V N 1.666 121.604 119.914 0.040 0.000 2.604 282 V HA 0.272 4.392 4.120 -0.000 0.000 0.305 282 V C -0.287 175.816 176.094 0.015 0.000 1.043 282 V CA -1.223 61.090 62.300 0.021 0.000 0.888 282 V CB 1.852 33.703 31.823 0.046 0.000 0.995 282 V HN 0.773 nan 8.190 nan 0.000 0.429 283 N N 4.474 123.165 118.700 -0.014 0.000 2.414 283 N HA 0.464 5.204 4.740 -0.000 0.000 0.256 283 N C -0.997 174.527 175.510 0.024 0.000 1.029 283 N CA -0.122 52.929 53.050 0.002 0.000 0.948 283 N CB 0.554 39.035 38.487 -0.010 0.000 1.102 283 N HN 0.611 nan 8.380 nan 0.000 0.496 284 I N 1.858 122.460 120.570 0.054 0.000 2.404 284 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 284 I C 0.089 176.252 176.117 0.076 0.000 0.992 284 I CA -0.703 60.645 61.300 0.080 0.000 1.149 284 I CB 2.017 40.110 38.000 0.155 0.000 1.315 284 I HN 0.285 nan 8.210 nan 0.000 0.446 285 T N 7.075 121.672 114.554 0.072 0.000 2.749 285 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 285 T C -0.061 174.658 174.700 0.032 0.000 0.970 285 T CA -0.428 61.711 62.100 0.065 0.000 0.980 285 T CB 0.448 69.376 68.868 0.101 0.000 0.924 285 T HN 0.261 nan 8.240 nan 0.000 0.456 286 L N 1.883 123.128 121.223 0.037 0.000 2.344 286 L HA 0.682 5.021 4.340 -0.000 0.000 0.272 286 L C 1.447 178.323 176.870 0.009 0.000 1.035 286 L CA -0.761 54.099 54.840 0.033 0.000 0.807 286 L CB 1.079 43.172 42.059 0.057 0.000 1.237 286 L HN 0.892 nan 8.230 nan 0.000 0.442 287 G N 1.539 110.344 108.800 0.009 0.000 2.175 287 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 287 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 287 G C -0.053 174.812 174.900 -0.058 0.000 0.982 287 G CA -0.343 44.761 45.100 0.007 0.000 0.641 287 G HN 0.367 nan 8.290 nan 0.000 0.527 288 L N 0.304 121.432 121.223 -0.157 0.000 2.421 288 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 288 L C -0.603 176.088 176.870 -0.298 0.000 1.122 288 L CA -1.842 52.795 54.840 -0.338 0.000 0.804 288 L CB 1.181 42.802 42.059 -0.729 0.000 1.150 288 L HN -0.133 nan 8.230 nan 0.000 0.457 289 P HA -0.082 nan 4.420 nan 0.000 0.222 289 P C -0.779 176.541 177.300 0.033 0.000 1.147 289 P CA 1.029 64.104 63.100 -0.041 0.000 0.790 289 P CB 0.111 31.862 31.700 0.086 0.000 0.780 290 F N -3.254 116.697 119.950 0.001 0.000 2.620 290 F HA 0.542 5.069 4.527 -0.000 0.000 0.320 290 F C -0.328 175.453 175.800 -0.032 0.000 1.069 290 F CA -2.430 55.560 58.000 -0.016 0.000 0.953 290 F CB 0.395 39.377 39.000 -0.030 0.000 1.322 290 F HN -0.429 nan 8.300 nan 0.000 0.479 291 I N 2.932 123.627 120.570 0.208 0.000 2.556 291 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 291 I C 0.100 176.321 176.117 0.173 0.000 1.114 291 I CA -0.082 61.275 61.300 0.095 0.000 1.418 291 I CB 0.648 38.678 38.000 0.049 0.000 1.394 291 I HN 0.560 nan 8.210 nan 0.000 0.552 292 R N 5.234 125.770 120.500 0.060 0.000 2.510 292 R HA 0.440 4.780 4.340 -0.000 0.000 0.287 292 R C -1.171 175.149 176.300 0.034 0.000 1.084 292 R CA -0.351 55.790 56.100 0.068 0.000 0.934 292 R CB 1.913 32.260 30.300 0.078 0.000 1.201 292 R HN 0.857 nan 8.270 nan 0.000 0.431 293 T N -0.319 114.240 114.554 0.008 0.000 2.888 293 T HA 0.814 5.164 4.350 -0.000 0.000 0.288 293 T C -0.283 174.380 174.700 -0.061 0.000 1.063 293 T CA -0.494 61.601 62.100 -0.008 0.000 1.010 293 T CB 1.803 70.664 68.868 -0.011 0.000 1.214 293 T HN 0.689 nan 8.240 nan 0.000 0.533 294 S N -0.775 114.864 115.700 -0.103 0.000 2.656 294 S HA 0.533 5.002 4.470 -0.000 0.000 0.265 294 S C -0.431 174.008 174.600 -0.269 0.000 1.110 294 S CA -0.447 57.613 58.200 -0.234 0.000 0.821 294 S CB 0.339 63.387 63.200 -0.253 0.000 1.099 294 S HN 1.888 nan 8.310 nan 0.000 0.471 295 V N -0.478 119.159 119.914 -0.461 0.000 3.441 295 V HA 0.653 4.773 4.120 -0.000 0.000 0.300 295 V C 0.333 176.223 176.094 -0.339 0.000 1.091 295 V CA 0.610 62.628 62.300 -0.470 0.000 1.099 295 V CB 0.773 32.059 31.823 -0.895 0.000 1.138 295 V HN 1.064 nan 8.190 nan 0.000 0.471 296 D N -1.040 119.202 120.400 -0.264 0.000 2.563 296 D HA 0.222 4.862 4.640 -0.000 0.000 0.237 296 D C 0.072 176.346 176.300 -0.042 0.000 1.282 296 D CA -0.193 53.742 54.000 -0.108 0.000 0.816 296 D CB -0.091 40.700 40.800 -0.016 0.000 1.066 296 D HN 1.003 nan 8.370 nan 0.000 0.501 297 H N -2.398 116.675 119.070 0.004 0.000 2.570 297 H HA 0.781 5.337 4.556 -0.000 0.000 0.342 297 H C 0.991 176.332 175.328 0.021 0.000 1.245 297 H CA -0.829 55.232 56.048 0.022 0.000 1.318 297 H CB 0.441 30.218 29.762 0.025 0.000 1.694 297 H HN -0.107 nan 8.280 nan 0.000 0.592 298 G N -1.235 107.718 108.800 0.255 0.000 2.553 298 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 298 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 298 G C 0.906 175.953 174.900 0.245 0.000 1.349 298 G CA -0.184 45.019 45.100 0.170 0.000 1.037 298 G HN 0.954 nan 8.290 nan 0.000 0.508 299 T N -3.038 111.621 114.554 0.175 0.000 3.072 299 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 299 T C 1.636 176.426 174.700 0.151 0.000 1.127 299 T CA 1.303 63.511 62.100 0.179 0.000 1.107 299 T CB -0.408 68.570 68.868 0.183 0.000 0.910 299 T HN 2.052 nan 8.240 nan 0.000 0.513 300 A N 0.834 123.730 122.820 0.126 0.000 2.511 300 A HA -0.166 4.154 4.320 -0.000 0.000 0.297 300 A C 1.398 179.022 177.584 0.067 0.000 1.476 300 A CA 0.979 53.062 52.037 0.076 0.000 0.757 300 A CB -2.605 16.416 19.000 0.036 0.000 1.072 300 A HN 0.688 nan 8.150 nan 0.000 0.413 301 L N -0.754 120.513 121.223 0.074 0.000 1.997 301 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 301 L C 2.204 179.094 176.870 0.035 0.000 1.074 301 L CA 2.312 57.183 54.840 0.052 0.000 0.763 301 L CB -0.474 41.611 42.059 0.043 0.000 0.890 301 L HN 0.711 nan 8.230 nan 0.000 0.434 302 E N -0.239 119.980 120.200 0.032 0.000 2.520 302 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 302 E C 1.605 178.217 176.600 0.020 0.000 1.122 302 E CA 0.215 56.629 56.400 0.022 0.000 0.896 302 E CB 0.050 29.763 29.700 0.021 0.000 0.891 302 E HN 0.549 nan 8.360 nan 0.000 0.533 303 L N -0.457 120.780 121.223 0.024 0.000 2.749 303 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 303 L C 0.936 177.820 176.870 0.023 0.000 1.103 303 L CA -0.358 54.494 54.840 0.020 0.000 0.906 303 L CB 0.335 42.403 42.059 0.015 0.000 1.228 303 L HN -0.020 nan 8.230 nan 0.000 0.517 304 A N 0.098 122.936 122.820 0.029 0.000 2.531 304 A HA 0.405 4.725 4.320 -0.000 0.000 0.236 304 A C 1.388 178.984 177.584 0.020 0.000 1.062 304 A CA 0.991 53.046 52.037 0.030 0.000 0.760 304 A CB -0.073 18.947 19.000 0.033 0.000 0.995 304 A HN 0.556 nan 8.150 nan 0.000 0.501 305 G N 1.833 110.644 108.800 0.018 0.000 2.579 305 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 305 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 305 G C 0.465 175.372 174.900 0.011 0.000 1.201 305 G CA 0.430 45.537 45.100 0.011 0.000 0.710 305 G HN 0.961 nan 8.290 nan 0.000 0.516 306 R N 1.251 121.759 120.500 0.012 0.000 2.294 306 R HA 0.513 4.853 4.340 -0.000 0.000 0.319 306 R C 0.831 177.139 176.300 0.013 0.000 0.984 306 R CA -0.040 56.066 56.100 0.010 0.000 0.861 306 R CB 1.403 31.708 30.300 0.009 0.000 1.104 306 R HN 0.412 nan 8.270 nan 0.000 0.451 307 G N 2.898 111.705 108.800 0.012 0.000 2.764 307 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.278 307 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.278 307 G C 0.441 175.348 174.900 0.013 0.000 0.686 307 G CA 0.049 45.157 45.100 0.014 0.000 2.105 307 G HN 0.608 nan 8.290 nan 0.000 0.562 308 K N 0.617 121.024 120.400 0.012 0.000 2.399 308 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 308 K C 1.435 178.037 176.600 0.002 0.000 1.103 308 K CA 0.007 56.299 56.287 0.008 0.000 0.986 308 K CB 0.817 33.321 32.500 0.006 0.000 0.952 308 K HN 0.420 nan 8.250 nan 0.000 0.541 309 A N 2.308 125.131 122.820 0.004 0.000 2.462 309 A HA 0.072 4.392 4.320 -0.000 0.000 0.243 309 A C -0.594 176.988 177.584 -0.003 0.000 1.076 309 A CA 0.072 52.100 52.037 -0.015 0.000 0.773 309 A CB 0.151 19.153 19.000 0.003 0.000 1.010 309 A HN 0.067 nan 8.150 nan 0.000 0.493 310 D N 2.317 122.699 120.400 -0.030 0.000 2.313 310 D HA 0.167 4.807 4.640 -0.000 0.000 0.239 310 D C 0.792 177.132 176.300 0.067 0.000 1.142 310 D CA -0.198 53.809 54.000 0.012 0.000 0.847 310 D CB 1.726 42.529 40.800 0.004 0.000 1.082 310 D HN 0.183 nan 8.370 nan 0.000 0.480 311 V N 3.406 123.386 119.914 0.111 0.000 3.510 311 V HA -0.014 4.105 4.120 -0.000 0.000 0.270 311 V C 1.935 178.158 176.094 0.215 0.000 1.201 311 V CA 1.415 63.831 62.300 0.192 0.000 1.166 311 V CB -0.307 31.598 31.823 0.136 0.000 0.825 311 V HN 0.718 nan 8.190 nan 0.000 0.484 312 G N -0.288 108.606 108.800 0.156 0.000 2.529 312 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 312 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 312 G C 1.841 176.850 174.900 0.182 0.000 1.177 312 G CA 1.327 46.515 45.100 0.147 0.000 0.773 312 G HN 0.550 nan 8.290 nan 0.000 0.573 313 S N -0.607 115.219 115.700 0.210 0.000 2.368 313 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 313 S C 2.084 176.795 174.600 0.186 0.000 1.030 313 S CA 1.198 59.512 58.200 0.190 0.000 0.999 313 S CB -0.422 62.922 63.200 0.239 0.000 0.844 313 S HN 0.389 nan 8.310 nan 0.000 0.459 314 F N 1.275 121.308 119.950 0.137 0.000 2.126 314 F HA -0.106 4.420 4.527 -0.000 0.000 0.299 314 F C 2.079 177.919 175.800 0.065 0.000 1.096 314 F CA 0.987 59.034 58.000 0.079 0.000 1.255 314 F CB -0.033 39.022 39.000 0.091 0.000 0.997 314 F HN 0.248 nan 8.300 nan 0.000 0.479 315 I N -0.028 120.761 120.570 0.365 0.000 2.179 315 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 315 I C 2.322 178.591 176.117 0.254 0.000 1.088 315 I CA 1.747 63.234 61.300 0.311 0.000 1.357 315 I CB -1.566 36.593 38.000 0.266 0.000 1.051 315 I HN 0.140 nan 8.210 nan 0.000 0.409 316 T N 1.285 115.955 114.554 0.195 0.000 2.746 316 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 316 T C 2.025 176.795 174.700 0.117 0.000 1.039 316 T CA 1.457 63.643 62.100 0.143 0.000 1.142 316 T CB -0.327 68.612 68.868 0.118 0.000 0.866 316 T HN 0.445 nan 8.240 nan 0.000 0.444 317 A N 1.207 124.089 122.820 0.103 0.000 1.933 317 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 317 A C 2.226 179.843 177.584 0.054 0.000 1.175 317 A CA 1.108 53.175 52.037 0.049 0.000 0.628 317 A CB -0.697 18.285 19.000 -0.031 0.000 0.814 317 A HN 0.387 nan 8.150 nan 0.000 0.444 318 L N 0.481 121.758 121.223 0.090 0.000 2.056 318 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 318 L C 1.782 178.677 176.870 0.043 0.000 1.078 318 L CA 2.235 57.073 54.840 -0.003 0.000 0.749 318 L CB -1.134 40.828 42.059 -0.162 0.000 0.901 318 L HN 0.472 nan 8.230 nan 0.000 0.433 319 N N -1.008 117.781 118.700 0.148 0.000 2.120 319 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 319 N C 1.725 177.286 175.510 0.086 0.000 1.024 319 N CA 1.308 54.463 53.050 0.174 0.000 0.852 319 N CB -0.206 38.393 38.487 0.187 0.000 1.003 319 N HN 0.296 nan 8.380 nan 0.000 0.424 320 L N 1.051 122.309 121.223 0.059 0.000 2.056 320 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 320 L C 2.073 178.927 176.870 -0.027 0.000 1.078 320 L CA 1.439 56.287 54.840 0.013 0.000 0.749 320 L CB -0.787 41.288 42.059 0.027 0.000 0.901 320 L HN 0.087 nan 8.230 nan 0.000 0.433 321 A N -0.336 122.475 122.820 -0.014 0.000 1.972 321 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 321 A C 2.268 179.837 177.584 -0.026 0.000 1.169 321 A CA 2.027 54.045 52.037 -0.031 0.000 0.635 321 A CB -0.873 18.109 19.000 -0.030 0.000 0.810 321 A HN 0.546 nan 8.150 nan 0.000 0.446 322 I N -0.580 119.990 120.570 -0.000 0.000 2.252 322 I HA -0.158 4.011 4.170 -0.000 0.000 0.245 322 I C 1.287 177.407 176.117 0.006 0.000 1.102 322 I CA 0.782 62.095 61.300 0.022 0.000 1.385 322 I CB -0.254 37.794 38.000 0.081 0.000 1.064 322 I HN 0.226 nan 8.210 nan 0.000 0.414 326 V N 2.051 121.955 119.914 -0.015 0.000 2.720 326 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 326 V C 1.082 177.165 176.094 -0.018 0.000 1.082 326 V CA 1.591 63.886 62.300 -0.009 0.000 1.101 326 V CB -0.783 31.036 31.823 -0.006 0.000 0.693 326 V HN 0.379 nan 8.190 nan 0.000 0.479 327 N N 0.969 119.647 118.700 -0.037 0.000 2.484 327 N HA 0.102 4.842 4.740 -0.000 0.000 0.245 327 N C 0.611 176.104 175.510 -0.029 0.000 1.184 327 N CA 0.785 53.811 53.050 -0.041 0.000 0.884 327 N CB -0.587 37.856 38.487 -0.075 0.000 1.182 327 N HN 0.803 nan 8.380 nan 0.000 0.493 328 T N 0.000 114.546 114.554 -0.014 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 328 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 328 T CB 0.000 68.870 68.868 0.003 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658