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 3h3f_1_E DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 A N 1.657 124.469 122.820 -0.013 0.000 2.462 2 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 2 A C 1.306 178.884 177.584 -0.011 0.000 1.076 2 A CA 0.319 52.348 52.037 -0.012 0.000 0.773 2 A CB 0.047 19.038 19.000 -0.015 0.000 1.010 2 A HN 2.161 nan 8.150 nan 0.000 0.493 3 L N 2.706 123.924 121.223 -0.008 0.000 2.021 3 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 3 L C 2.286 179.152 176.870 -0.007 0.000 1.074 3 L CA 2.759 57.595 54.840 -0.006 0.000 0.760 3 L CB -0.521 41.534 42.059 -0.006 0.000 0.889 3 L HN 0.902 nan 8.230 nan 0.000 0.433 4 K N -0.312 120.082 120.400 -0.010 0.000 2.001 4 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 4 K C 1.572 178.164 176.600 -0.013 0.000 1.050 4 K CA 2.501 58.781 56.287 -0.011 0.000 0.934 4 K CB -0.410 32.082 32.500 -0.014 0.000 0.718 4 K HN 0.602 nan 8.250 nan 0.000 0.443 5 D N 0.002 120.389 120.400 -0.022 0.000 2.348 5 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 5 D C 1.670 177.957 176.300 -0.022 0.000 0.970 5 D CA 0.687 54.665 54.000 -0.037 0.000 0.889 5 D CB 0.113 40.881 40.800 -0.053 0.000 0.912 5 D HN 0.408 nan 8.370 nan 0.000 0.524 6 Q N -0.226 119.570 119.800 -0.007 0.000 2.245 6 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 6 Q C 1.727 177.738 176.000 0.018 0.000 0.955 6 Q CA 0.559 56.365 55.803 0.006 0.000 0.870 6 Q CB 0.117 28.858 28.738 0.004 0.000 0.945 6 Q HN 0.299 nan 8.270 nan 0.000 0.461 7 L N -0.399 120.832 121.223 0.013 0.000 2.316 7 L HA 0.258 4.598 4.340 -0.000 0.000 0.207 7 L C 0.358 177.246 176.870 0.030 0.000 1.070 7 L CA 0.810 55.661 54.840 0.018 0.000 0.820 7 L CB 0.552 42.615 42.059 0.007 0.000 0.992 7 L HN -0.027 nan 8.230 nan 0.000 0.466 8 I N -1.157 119.429 120.570 0.027 0.000 2.863 8 I HA 0.298 4.468 4.170 -0.000 0.000 0.311 8 I C -0.539 175.617 176.117 0.065 0.000 1.026 8 I CA -0.520 60.807 61.300 0.045 0.000 1.077 8 I CB 1.438 39.451 38.000 0.021 0.000 1.262 8 I HN -0.036 nan 8.210 nan 0.000 0.461 9 H N 3.279 122.346 119.070 -0.005 0.000 3.078 9 H HA 0.311 4.867 4.556 -0.000 0.000 0.319 9 H C -1.194 174.132 175.328 -0.004 0.000 0.995 9 H CA -0.688 55.358 56.048 -0.004 0.000 1.417 9 H CB 1.208 30.969 29.762 -0.003 0.000 1.598 9 H HN 0.534 nan 8.280 nan 0.000 0.515 10 N N 3.647 122.344 118.700 -0.006 0.000 2.497 10 N HA 0.015 4.755 4.740 -0.000 0.000 0.268 10 N C 0.266 175.822 175.510 0.078 0.000 1.171 10 N CA -0.074 52.992 53.050 0.027 0.000 0.948 10 N CB 0.864 39.341 38.487 -0.017 0.000 1.069 10 N HN 0.478 nan 8.380 nan 0.000 0.460 11 L N 2.981 124.248 121.223 0.073 0.000 2.416 11 L HA 0.392 4.732 4.340 -0.000 0.000 0.188 11 L C 0.635 177.529 176.870 0.039 0.000 1.145 11 L CA 0.425 55.306 54.840 0.067 0.000 0.826 11 L CB -0.615 41.475 42.059 0.053 0.000 1.064 11 L HN 0.549 nan 8.230 nan 0.000 0.490 12 L N 0.751 121.991 121.223 0.029 0.000 2.452 12 L HA 0.074 4.414 4.340 -0.000 0.000 0.267 12 L C 0.234 177.115 176.870 0.018 0.000 1.188 12 L CA 0.115 54.968 54.840 0.022 0.000 0.821 12 L CB 0.585 42.656 42.059 0.020 0.000 1.102 12 L HN 0.142 nan 8.230 nan 0.000 0.470 13 K N 1.930 122.341 120.400 0.018 0.000 2.234 13 K HA 0.067 4.386 4.320 -0.000 0.000 0.277 13 K C -0.067 176.546 176.600 0.022 0.000 1.038 13 K CA -0.454 55.843 56.287 0.016 0.000 0.888 13 K CB 0.886 33.395 32.500 0.015 0.000 1.091 13 K HN 0.345 nan 8.250 nan 0.000 0.467 14 E N 4.452 124.666 120.200 0.022 0.000 3.057 14 E HA -0.081 4.269 4.350 -0.000 0.000 0.314 14 E C -0.864 175.770 176.600 0.057 0.000 1.433 14 E CA 0.242 56.660 56.400 0.030 0.000 1.546 14 E CB -0.330 29.381 29.700 0.019 0.000 1.224 14 E HN 0.357 nan 8.360 nan 0.000 0.483 15 E N 1.927 122.163 120.200 0.059 0.000 1.852 15 E HA -0.002 4.348 4.350 -0.000 0.000 0.276 15 E C -0.566 176.093 176.600 0.099 0.000 1.163 15 E CA -0.355 56.084 56.400 0.066 0.000 1.117 15 E CB -0.377 29.348 29.700 0.042 0.000 1.124 15 E HN 0.379 nan 8.360 nan 0.000 0.458 16 H N 2.168 121.242 119.070 0.008 0.000 2.914 16 H HA 0.185 4.741 4.556 -0.000 0.000 0.264 16 H C -0.836 174.499 175.328 0.012 0.000 1.433 16 H CA -0.676 55.378 56.048 0.009 0.000 1.342 16 H CB 0.062 29.828 29.762 0.006 0.000 1.582 16 H HN 0.248 nan 8.280 nan 0.000 0.525 17 V N 6.690 126.468 119.914 -0.227 0.000 2.546 17 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 17 V C -2.361 173.539 176.094 -0.324 0.000 1.050 17 V CA -1.659 60.456 62.300 -0.308 0.000 0.981 17 V CB 1.141 32.898 31.823 -0.111 0.000 0.990 17 V HN 0.747 nan 8.190 nan 0.000 0.474 18 P HA 0.490 nan 4.420 nan 0.000 0.296 18 P C -0.526 176.778 177.300 0.006 0.000 1.310 18 P CA -0.570 62.486 63.100 -0.074 0.000 0.900 18 P CB 1.720 33.394 31.700 -0.043 0.000 1.111 19 Q N 0.568 120.404 119.800 0.058 0.000 2.324 19 Q HA 0.157 4.497 4.340 -0.000 0.000 0.207 19 Q C -0.041 175.981 176.000 0.036 0.000 0.928 19 Q CA 1.157 56.984 55.803 0.040 0.000 0.890 19 Q CB 0.275 29.041 28.738 0.046 0.000 1.001 19 Q HN 0.543 nan 8.270 nan 0.000 0.517 20 N N 1.023 119.749 118.700 0.044 0.000 2.791 20 N HA 0.158 4.898 4.740 -0.000 0.000 0.265 20 N C -0.986 174.548 175.510 0.041 0.000 1.580 20 N CA -0.059 53.015 53.050 0.039 0.000 0.809 20 N CB 1.555 40.065 38.487 0.038 0.000 1.178 20 N HN -0.012 nan 8.380 nan 0.000 0.499 21 K N 1.815 122.238 120.400 0.039 0.000 2.159 21 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 21 K C -0.848 175.773 176.600 0.036 0.000 0.975 21 K CA -0.341 55.969 56.287 0.038 0.000 0.865 21 K CB 1.364 33.884 32.500 0.034 0.000 1.087 21 K HN 0.205 nan 8.250 nan 0.000 0.446 22 I N 1.643 122.231 120.570 0.030 0.000 2.785 22 I HA 0.333 4.503 4.170 -0.000 0.000 0.302 22 I C -0.651 175.475 176.117 0.015 0.000 1.069 22 I CA -0.915 60.401 61.300 0.027 0.000 1.045 22 I CB 2.643 40.659 38.000 0.027 0.000 1.236 22 I HN 0.552 nan 8.210 nan 0.000 0.429 23 T N 3.494 118.055 114.554 0.012 0.000 2.881 23 T HA 0.513 4.863 4.350 -0.000 0.000 0.290 23 T C -0.836 173.857 174.700 -0.012 0.000 1.000 23 T CA -0.453 61.642 62.100 -0.008 0.000 0.978 23 T CB 2.104 70.970 68.868 -0.003 0.000 0.997 23 T HN 0.187 nan 8.240 nan 0.000 0.443 24 V N 3.608 123.503 119.914 -0.031 0.000 2.409 24 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 24 V C -0.248 175.812 176.094 -0.057 0.000 1.020 24 V CA -0.797 61.483 62.300 -0.032 0.000 0.848 24 V CB 1.775 33.582 31.823 -0.027 0.000 0.990 24 V HN 0.737 nan 8.190 nan 0.000 0.430 25 V N 3.336 123.222 119.914 -0.047 0.000 2.350 25 V HA 0.871 4.991 4.120 -0.000 0.000 0.276 25 V C 0.647 176.720 176.094 -0.034 0.000 1.028 25 V CA 0.112 62.379 62.300 -0.054 0.000 0.860 25 V CB 0.794 32.605 31.823 -0.019 0.000 0.990 25 V HN 1.295 nan 8.190 nan 0.000 0.453 26 G N 3.504 112.281 108.800 -0.037 0.000 3.035 26 G HA2 0.004 3.964 3.960 -0.000 0.000 0.674 26 G HA3 0.004 3.964 3.960 -0.000 0.000 0.674 26 G C -0.312 174.561 174.900 -0.045 0.000 1.159 26 G CA -0.266 44.817 45.100 -0.029 0.000 1.098 26 G HN 1.792 nan 8.290 nan 0.000 0.473 27 V N 1.927 121.810 119.914 -0.053 0.000 3.170 27 V HA 0.697 4.817 4.120 -0.000 0.000 0.354 27 V C 1.369 177.417 176.094 -0.076 0.000 1.350 27 V CA 1.015 63.279 62.300 -0.060 0.000 1.244 27 V CB -0.165 31.625 31.823 -0.056 0.000 1.222 27 V HN 1.632 nan 8.190 nan 0.000 0.478 28 G N 0.211 108.960 108.800 -0.085 0.000 2.466 28 G HA2 0.356 4.316 3.960 -0.000 0.000 0.279 28 G HA3 0.356 4.316 3.960 -0.000 0.000 0.279 28 G C 1.199 175.998 174.900 -0.168 0.000 1.410 28 G CA 0.115 45.138 45.100 -0.129 0.000 1.065 28 G HN 0.810 nan 8.290 nan 0.000 0.547 29 A N -1.650 121.014 122.820 -0.260 0.000 1.933 29 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 29 A C 2.540 179.980 177.584 -0.241 0.000 1.175 29 A CA 2.073 53.918 52.037 -0.319 0.000 0.628 29 A CB -0.606 18.031 19.000 -0.606 0.000 0.814 29 A HN 0.449 nan 8.150 nan 0.000 0.444 30 V N -0.342 119.470 119.914 -0.170 0.000 2.323 30 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 30 V C 2.837 178.883 176.094 -0.080 0.000 1.041 30 V CA 1.846 64.081 62.300 -0.110 0.000 1.025 30 V CB -1.399 30.387 31.823 -0.062 0.000 0.656 30 V HN 0.584 nan 8.190 nan 0.000 0.451 31 G N -0.372 108.386 108.800 -0.070 0.000 2.418 31 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 31 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 31 G C 1.504 176.378 174.900 -0.044 0.000 1.158 31 G CA 0.932 46.004 45.100 -0.048 0.000 0.771 31 G HN 0.313 nan 8.290 nan 0.000 0.545 32 M N 1.081 120.643 119.600 -0.063 0.000 2.296 32 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 32 M C 2.861 179.156 176.300 -0.009 0.000 1.064 32 M CA 0.855 56.134 55.300 -0.036 0.000 1.109 32 M CB -0.959 31.615 32.600 -0.043 0.000 1.396 32 M HN 0.324 nan 8.290 nan 0.000 0.430 33 A N -0.848 121.938 122.820 -0.056 0.000 1.968 33 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 33 A C 2.467 180.094 177.584 0.073 0.000 1.169 33 A CA 1.239 53.280 52.037 0.007 0.000 0.638 33 A CB -1.001 17.910 19.000 -0.149 0.000 0.812 33 A HN 0.531 nan 8.150 nan 0.000 0.446 34 C N -0.985 118.332 119.300 0.028 0.000 2.446 34 C HA 0.082 4.542 4.460 -0.000 0.000 0.277 34 C C 3.293 178.310 174.990 0.044 0.000 1.275 34 C CA 0.789 59.828 59.018 0.036 0.000 1.727 34 C CB -1.208 26.541 27.740 0.014 0.000 2.010 34 C HN 0.700 nan 8.230 nan 0.000 0.486 35 A N 0.063 122.904 122.820 0.035 0.000 1.898 35 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 35 A C 1.985 179.602 177.584 0.055 0.000 1.181 35 A CA 1.558 53.616 52.037 0.034 0.000 0.620 35 A CB -0.568 18.443 19.000 0.018 0.000 0.819 35 A HN 0.442 nan 8.150 nan 0.000 0.442 36 I N -0.153 120.466 120.570 0.082 0.000 2.315 36 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 36 I C 2.422 178.595 176.117 0.094 0.000 1.117 36 I CA 1.705 63.066 61.300 0.102 0.000 1.404 36 I CB -0.344 37.751 38.000 0.158 0.000 1.071 36 I HN 0.211 nan 8.210 nan 0.000 0.419 37 S N 0.130 115.891 115.700 0.101 0.000 2.387 37 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 37 S C 2.049 176.688 174.600 0.064 0.000 1.026 37 S CA 1.254 59.506 58.200 0.086 0.000 0.972 37 S CB -0.280 62.978 63.200 0.096 0.000 0.814 37 S HN 0.431 nan 8.310 nan 0.000 0.477 38 I N 1.061 121.665 120.570 0.057 0.000 2.315 38 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 38 I C 1.966 178.110 176.117 0.046 0.000 1.117 38 I CA 0.946 62.274 61.300 0.047 0.000 1.404 38 I CB -0.161 37.863 38.000 0.039 0.000 1.071 38 I HN 0.232 nan 8.210 nan 0.000 0.419 39 L N -0.270 120.983 121.223 0.049 0.000 2.156 39 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 39 L C 2.368 179.269 176.870 0.052 0.000 1.095 39 L CA 1.121 55.990 54.840 0.049 0.000 0.770 39 L CB -0.164 41.926 42.059 0.052 0.000 0.914 39 L HN 0.279 nan 8.230 nan 0.000 0.439 40 M N -1.198 118.435 119.600 0.054 0.000 2.595 40 M HA -0.077 4.403 4.480 -0.000 0.000 0.248 40 M C 1.281 177.607 176.300 0.044 0.000 1.119 40 M CA 1.018 56.348 55.300 0.049 0.000 1.079 40 M CB 0.055 32.681 32.600 0.045 0.000 1.472 40 M HN 0.084 nan 8.290 nan 0.000 0.501 41 K N 0.088 120.515 120.400 0.045 0.000 2.373 41 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 41 K C -0.552 176.072 176.600 0.040 0.000 1.025 41 K CA -0.066 56.247 56.287 0.042 0.000 1.115 41 K CB 0.510 33.037 32.500 0.045 0.000 0.858 41 K HN 0.100 nan 8.250 nan 0.000 0.525 42 D N 1.198 121.621 120.400 0.039 0.000 2.686 42 D HA -0.202 4.437 4.640 -0.000 0.000 0.235 42 D C 0.532 176.853 176.300 0.035 0.000 1.160 42 D CA 0.685 54.707 54.000 0.036 0.000 0.645 42 D CB -1.388 39.432 40.800 0.033 0.000 1.039 42 D HN 0.306 nan 8.370 nan 0.000 0.423 43 L N -1.563 119.683 121.223 0.037 0.000 2.375 43 L HA 0.211 4.551 4.340 -0.000 0.000 0.215 43 L C 1.408 178.299 176.870 0.035 0.000 1.108 43 L CA 0.901 55.763 54.840 0.036 0.000 0.830 43 L CB 0.017 42.099 42.059 0.038 0.000 0.959 43 L HN 0.237 nan 8.230 nan 0.000 0.457 44 A N 0.035 122.875 122.820 0.034 0.000 2.354 44 A HA 0.434 4.754 4.320 -0.000 0.000 0.321 44 A C -0.180 177.425 177.584 0.035 0.000 1.125 44 A CA -0.409 51.649 52.037 0.035 0.000 0.799 44 A CB 0.939 19.959 19.000 0.033 0.000 1.293 44 A HN 0.208 nan 8.150 nan 0.000 0.452 45 D N -0.290 120.134 120.400 0.040 0.000 2.379 45 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 45 D C 0.259 176.587 176.300 0.048 0.000 1.065 45 D CA 0.352 54.376 54.000 0.041 0.000 0.848 45 D CB 0.459 41.288 40.800 0.047 0.000 0.949 45 D HN 0.609 nan 8.370 nan 0.000 0.509 46 E N -0.185 120.046 120.200 0.051 0.000 2.321 46 E HA 0.463 4.813 4.350 -0.000 0.000 0.278 46 E C -2.038 174.582 176.600 0.034 0.000 0.902 46 E CA -1.000 55.431 56.400 0.051 0.000 0.758 46 E CB 1.971 31.723 29.700 0.086 0.000 1.213 46 E HN 0.034 nan 8.360 nan 0.000 0.426 47 L N 3.333 124.569 121.223 0.021 0.000 2.365 47 L HA 0.890 5.230 4.340 -0.000 0.000 0.273 47 L C -1.648 175.219 176.870 -0.005 0.000 1.000 47 L CA -0.300 54.546 54.840 0.010 0.000 0.819 47 L CB 1.737 43.802 42.059 0.010 0.000 1.284 47 L HN 0.619 nan 8.230 nan 0.000 0.418 48 A N 5.510 128.319 122.820 -0.019 0.000 2.386 48 A HA 0.861 5.181 4.320 -0.000 0.000 0.311 48 A C -1.552 175.993 177.584 -0.066 0.000 1.068 48 A CA -0.597 51.413 52.037 -0.045 0.000 0.743 48 A CB 1.213 20.179 19.000 -0.056 0.000 1.258 48 A HN 0.710 nan 8.150 nan 0.000 0.429 49 L N 2.121 123.293 121.223 -0.085 0.000 2.346 49 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 49 L C -0.279 176.498 176.870 -0.155 0.000 1.006 49 L CA -1.080 53.700 54.840 -0.100 0.000 0.817 49 L CB 1.797 43.811 42.059 -0.075 0.000 1.272 49 L HN 0.648 nan 8.230 nan 0.000 0.421 50 V N -0.808 118.992 119.914 -0.191 0.000 2.823 50 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 50 V C -1.451 174.549 176.094 -0.158 0.000 1.072 50 V CA -0.149 61.996 62.300 -0.257 0.000 0.937 50 V CB 2.264 33.740 31.823 -0.579 0.000 1.013 50 V HN 0.892 nan 8.190 nan 0.000 0.430 51 D N 1.448 121.782 120.400 -0.110 0.000 2.622 51 D HA 0.331 4.971 4.640 -0.000 0.000 0.255 51 D C 0.545 176.845 176.300 0.000 0.000 1.246 51 D CA 0.228 54.205 54.000 -0.038 0.000 0.795 51 D CB 2.683 43.460 40.800 -0.039 0.000 1.369 51 D HN 0.741 nan 8.370 nan 0.000 0.425 52 V N -0.769 119.165 119.914 0.033 0.000 2.591 52 V HA 0.156 4.275 4.120 -0.000 0.000 0.249 52 V C 1.359 177.456 176.094 0.004 0.000 1.053 52 V CA 0.636 62.957 62.300 0.036 0.000 1.068 52 V CB -0.507 31.334 31.823 0.028 0.000 0.689 52 V HN 0.429 nan 8.190 nan 0.000 0.462 53 M N 1.348 120.943 119.600 -0.008 0.000 2.266 53 M HA 0.212 4.692 4.480 -0.000 0.000 0.340 53 M C 0.934 177.222 176.300 -0.021 0.000 1.486 53 M CA 0.262 55.551 55.300 -0.017 0.000 1.209 53 M CB 0.670 33.256 32.600 -0.023 0.000 1.714 53 M HN 0.277 nan 8.290 nan 0.000 0.459 54 E N 1.477 121.666 120.200 -0.017 0.000 2.072 54 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 54 E C 1.050 177.636 176.600 -0.024 0.000 0.985 54 E CA 1.278 57.666 56.400 -0.020 0.000 0.801 54 E CB 0.270 29.962 29.700 -0.014 0.000 0.750 54 E HN 0.649 nan 8.360 nan 0.000 0.452 55 D N 0.285 120.672 120.400 -0.021 0.000 2.110 55 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 55 D C 1.726 178.010 176.300 -0.025 0.000 0.975 55 D CA 0.775 54.762 54.000 -0.021 0.000 0.839 55 D CB -0.208 40.582 40.800 -0.016 0.000 0.996 55 D HN 0.002 nan 8.370 nan 0.000 0.464 56 K N 0.518 120.902 120.400 -0.027 0.000 2.077 56 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 56 K C 2.195 178.773 176.600 -0.037 0.000 1.051 56 K CA 1.101 57.369 56.287 -0.031 0.000 0.929 56 K CB -0.338 32.141 32.500 -0.035 0.000 0.715 56 K HN 0.011 nan 8.250 nan 0.000 0.451 57 L N 1.682 122.881 121.223 -0.040 0.000 2.012 57 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 57 L C 2.410 179.250 176.870 -0.050 0.000 1.073 57 L CA 1.907 56.719 54.840 -0.048 0.000 0.748 57 L CB -0.412 41.616 42.059 -0.051 0.000 0.891 57 L HN 0.152 nan 8.230 nan 0.000 0.431 58 K N -1.093 119.281 120.400 -0.045 0.000 2.097 58 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 58 K C 1.934 178.502 176.600 -0.054 0.000 1.049 58 K CA 1.229 57.488 56.287 -0.047 0.000 0.933 58 K CB -0.466 32.012 32.500 -0.037 0.000 0.717 58 K HN 0.530 nan 8.250 nan 0.000 0.442 59 G N 0.890 109.663 108.800 -0.045 0.000 2.408 59 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 59 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 59 G C 1.214 176.081 174.900 -0.055 0.000 1.150 59 G CA 0.362 45.434 45.100 -0.047 0.000 0.776 59 G HN 0.251 nan 8.290 nan 0.000 0.542 60 E N 0.142 120.315 120.200 -0.046 0.000 2.077 60 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 60 E C 2.323 178.890 176.600 -0.056 0.000 0.989 60 E CA 0.642 57.017 56.400 -0.042 0.000 0.800 60 E CB -0.472 29.206 29.700 -0.037 0.000 0.746 60 E HN 0.491 nan 8.360 nan 0.000 0.452 61 M N -0.047 119.514 119.600 -0.065 0.000 2.065 61 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 61 M C 2.251 178.483 176.300 -0.112 0.000 1.069 61 M CA 1.528 56.785 55.300 -0.073 0.000 1.110 61 M CB -0.074 32.485 32.600 -0.068 0.000 1.328 61 M HN 0.064 nan 8.290 nan 0.000 0.405 62 M N -0.424 119.082 119.600 -0.157 0.000 2.117 62 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 62 M C 1.726 177.745 176.300 -0.470 0.000 1.065 62 M CA 1.636 56.745 55.300 -0.317 0.000 1.114 62 M CB -0.884 31.541 32.600 -0.290 0.000 1.361 62 M HN 0.264 nan 8.290 nan 0.000 0.408 63 D N 0.935 121.189 120.400 -0.245 0.000 2.133 63 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 63 D C 1.954 178.230 176.300 -0.040 0.000 0.997 63 D CA 1.372 55.306 54.000 -0.110 0.000 0.840 63 D CB -0.083 40.704 40.800 -0.022 0.000 0.947 63 D HN 0.288 nan 8.370 nan 0.000 0.452 64 L N -0.106 121.091 121.223 -0.043 0.000 2.027 64 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 64 L C 2.607 179.486 176.870 0.014 0.000 1.074 64 L CA 0.937 55.783 54.840 0.009 0.000 0.745 64 L CB -0.444 41.617 42.059 0.003 0.000 0.898 64 L HN 0.041 nan 8.230 nan 0.000 0.433 65 Q N -0.886 118.886 119.800 -0.046 0.000 2.297 65 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 65 Q C 1.907 177.960 176.000 0.089 0.000 0.981 65 Q CA 1.250 57.048 55.803 -0.008 0.000 0.876 65 Q CB -0.159 28.550 28.738 -0.049 0.000 0.921 65 Q HN 0.645 nan 8.270 nan 0.000 0.446 66 H N -1.393 117.697 119.070 0.034 0.000 2.470 66 H HA 0.001 4.557 4.556 -0.000 0.000 0.289 66 H C 1.938 177.311 175.328 0.075 0.000 1.033 66 H CA 0.232 56.305 56.048 0.040 0.000 1.331 66 H CB 0.215 30.007 29.762 0.050 0.000 1.414 66 H HN 0.327 nan 8.280 nan 0.000 0.545 67 G N -0.396 108.546 108.800 0.237 0.000 2.708 67 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.210 67 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.210 67 G C 1.494 176.482 174.900 0.146 0.000 1.141 67 G CA 0.357 45.621 45.100 0.273 0.000 0.788 67 G HN 0.231 nan 8.290 nan 0.000 0.531 68 S N 0.174 115.899 115.700 0.042 0.000 2.374 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 68 S C 2.162 176.690 174.600 -0.120 0.000 1.037 68 S CA 1.162 59.349 58.200 -0.021 0.000 1.024 68 S CB -0.245 62.939 63.200 -0.027 0.000 0.861 68 S HN 0.367 nan 8.310 nan 0.000 0.456 69 L N 0.659 121.701 121.223 -0.302 0.000 2.263 69 L HA -0.046 4.294 4.340 -0.000 0.000 0.216 69 L C 0.914 177.462 176.870 -0.537 0.000 1.111 69 L CA 1.774 56.296 54.840 -0.530 0.000 0.773 69 L CB -0.576 40.985 42.059 -0.830 0.000 0.906 69 L HN 0.346 nan 8.230 nan 0.000 0.439 70 F N -2.032 117.928 119.950 0.017 0.000 2.661 70 F HA 0.320 4.847 4.527 -0.000 0.000 0.306 70 F C 0.594 176.402 175.800 0.014 0.000 1.094 70 F CA -0.573 57.435 58.000 0.014 0.000 1.254 70 F CB 0.082 39.091 39.000 0.014 0.000 1.040 70 F HN -0.146 nan 8.300 nan 0.000 0.562 71 L N -0.212 121.081 121.223 0.115 0.000 2.211 71 L HA 0.625 4.965 4.340 -0.000 0.000 0.259 71 L C 0.648 177.542 176.870 0.039 0.000 1.031 71 L CA -1.057 53.831 54.840 0.080 0.000 0.877 71 L CB 1.473 43.575 42.059 0.073 0.000 1.457 71 L HN -0.148 nan 8.230 nan 0.000 0.466 72 R N -0.536 119.984 120.500 0.034 0.000 2.582 72 R HA 0.211 4.551 4.340 -0.000 0.000 0.453 72 R C -1.005 175.307 176.300 0.019 0.000 0.969 72 R CA -0.134 55.979 56.100 0.021 0.000 1.113 72 R CB 1.005 31.319 30.300 0.023 0.000 1.507 72 R HN 0.477 nan 8.270 nan 0.000 0.587 73 T N 3.644 118.211 114.554 0.021 0.000 2.801 73 T HA 0.198 4.548 4.350 -0.000 0.000 0.306 73 T C -1.456 173.249 174.700 0.008 0.000 1.020 73 T CA -1.121 60.991 62.100 0.019 0.000 0.948 73 T CB 1.827 70.710 68.868 0.026 0.000 0.962 73 T HN 0.039 nan 8.240 nan 0.000 0.465 74 P HA 0.065 nan 4.420 nan 0.000 0.242 74 P C 0.037 177.325 177.300 -0.019 0.000 1.197 74 P CA 0.518 63.608 63.100 -0.016 0.000 0.765 74 P CB 0.510 32.192 31.700 -0.030 0.000 0.936 75 K N 0.795 121.192 120.400 -0.005 0.000 2.619 75 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 75 K C -1.603 175.002 176.600 0.007 0.000 0.987 75 K CA -0.634 55.651 56.287 -0.002 0.000 0.844 75 K CB 1.384 33.884 32.500 -0.001 0.000 1.237 75 K HN -0.122 nan 8.250 nan 0.000 0.447 76 I N 4.890 125.459 120.570 -0.002 0.000 2.436 76 I HA 0.413 4.582 4.170 -0.000 0.000 0.289 76 I C -0.194 175.913 176.117 -0.018 0.000 1.010 76 I CA -1.117 60.178 61.300 -0.008 0.000 1.098 76 I CB 1.873 39.866 38.000 -0.010 0.000 1.266 76 I HN 0.373 nan 8.210 nan 0.000 0.434 77 V N 2.292 122.191 119.914 -0.025 0.000 3.102 77 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 77 V C -0.438 175.622 176.094 -0.056 0.000 1.135 77 V CA -0.528 61.750 62.300 -0.036 0.000 1.022 77 V CB 1.903 33.708 31.823 -0.030 0.000 1.056 77 V HN 0.861 nan 8.190 nan 0.000 0.436 78 S N 0.226 115.885 115.700 -0.067 0.000 2.587 78 S HA 0.997 5.467 4.470 -0.000 0.000 0.269 78 S C -0.459 174.084 174.600 -0.096 0.000 1.154 78 S CA 0.095 58.242 58.200 -0.088 0.000 0.824 78 S CB 1.306 64.460 63.200 -0.078 0.000 1.118 78 S HN 2.783 nan 8.310 nan 0.000 0.462 79 G N 0.773 109.500 108.800 -0.121 0.000 2.368 79 G HA2 0.420 4.380 3.960 -0.000 0.000 0.293 79 G HA3 0.420 4.380 3.960 -0.000 0.000 0.293 79 G C -0.347 174.471 174.900 -0.137 0.000 1.467 79 G CA -0.148 44.885 45.100 -0.111 0.000 0.804 79 G HN 1.000 nan 8.290 nan 0.000 0.535 80 K N -0.842 119.510 120.400 -0.079 0.000 2.262 80 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 80 K C 0.445 177.047 176.600 0.004 0.000 1.049 80 K CA 0.627 56.891 56.287 -0.037 0.000 0.979 80 K CB 0.355 32.876 32.500 0.035 0.000 0.773 80 K HN 0.371 nan 8.250 nan 0.000 0.474 81 D N 0.383 120.773 120.400 -0.015 0.000 2.351 81 D HA -0.058 4.581 4.640 -0.000 0.000 0.251 81 D C -0.355 175.889 176.300 -0.094 0.000 1.137 81 D CA -0.308 53.702 54.000 0.017 0.000 0.879 81 D CB 0.630 41.420 40.800 -0.016 0.000 1.181 81 D HN 0.177 nan 8.370 nan 0.000 0.448 82 Y N 1.432 121.608 120.300 -0.207 0.000 2.502 82 Y HA -0.057 4.493 4.550 -0.000 0.000 0.295 82 Y C 2.333 177.788 175.900 -0.741 0.000 1.193 82 Y CA 0.429 58.355 58.100 -0.291 0.000 1.295 82 Y CB -0.032 38.375 38.460 -0.088 0.000 1.059 82 Y HN 0.406 nan 8.280 nan 0.000 0.514 83 S N -1.717 113.520 115.700 -0.773 0.000 2.522 83 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 83 S C 1.860 176.191 174.600 -0.447 0.000 0.986 83 S CA 0.645 58.233 58.200 -1.019 0.000 0.929 83 S CB -0.963 61.859 63.200 -0.630 0.000 0.769 83 S HN 0.299 nan 8.310 nan 0.000 0.529 84 V N -1.137 118.594 119.914 -0.305 0.000 3.305 84 V HA 0.113 4.233 4.120 -0.000 0.000 0.269 84 V C 1.611 177.616 176.094 -0.150 0.000 1.157 84 V CA 1.628 63.819 62.300 -0.181 0.000 1.157 84 V CB -1.247 30.482 31.823 -0.157 0.000 0.772 84 V HN 0.465 nan 8.190 nan 0.000 0.498 85 T N 0.791 115.236 114.554 -0.182 0.000 3.069 85 T HA 0.541 4.891 4.350 -0.000 0.000 0.252 85 T C 0.985 175.691 174.700 0.009 0.000 1.053 85 T CA 0.541 62.592 62.100 -0.081 0.000 0.964 85 T CB -0.087 68.743 68.868 -0.062 0.000 1.005 85 T HN 0.793 nan 8.240 nan 0.000 0.532 86 A N 1.934 124.749 122.820 -0.008 0.000 2.466 86 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 86 A C 0.753 178.376 177.584 0.064 0.000 1.074 86 A CA -0.341 51.755 52.037 0.098 0.000 0.774 86 A CB -0.082 18.980 19.000 0.103 0.000 1.015 86 A HN 0.532 nan 8.150 nan 0.000 0.498 87 N N -0.184 118.568 118.700 0.087 0.000 2.721 87 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 87 N C -0.356 175.185 175.510 0.052 0.000 1.072 87 N CA 1.227 54.313 53.050 0.060 0.000 0.710 87 N CB -1.550 36.948 38.487 0.019 0.000 0.993 87 N HN 0.570 nan 8.380 nan 0.000 0.547 88 S N 0.263 116.005 115.700 0.069 0.000 2.565 88 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 88 S C 1.532 176.174 174.600 0.070 0.000 1.309 88 S CA -0.611 57.626 58.200 0.062 0.000 1.043 88 S CB 1.783 65.023 63.200 0.066 0.000 0.939 88 S HN 0.108 nan 8.310 nan 0.000 0.504 89 K N 0.546 120.981 120.400 0.058 0.000 2.211 89 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 89 K C 0.029 176.670 176.600 0.068 0.000 1.052 89 K CA 0.422 56.745 56.287 0.059 0.000 0.973 89 K CB -0.201 32.326 32.500 0.044 0.000 0.766 89 K HN 0.397 nan 8.250 nan 0.000 0.466 90 L N 0.534 121.796 121.223 0.064 0.000 2.410 90 L HA 0.356 4.696 4.340 -0.000 0.000 0.270 90 L C -1.481 175.428 176.870 0.065 0.000 0.983 90 L CA -0.833 54.048 54.840 0.067 0.000 0.822 90 L CB 2.345 44.434 42.059 0.051 0.000 1.285 90 L HN -0.274 nan 8.230 nan 0.000 0.409 91 V N 6.277 126.236 119.914 0.075 0.000 2.407 91 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 91 V C -0.055 176.060 176.094 0.035 0.000 1.018 91 V CA -0.444 61.890 62.300 0.056 0.000 0.842 91 V CB 1.486 33.352 31.823 0.070 0.000 0.996 91 V HN 0.573 nan 8.190 nan 0.000 0.426 92 I N 5.862 126.443 120.570 0.017 0.000 2.312 92 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 92 I C -0.564 175.546 176.117 -0.012 0.000 1.008 92 I CA -0.404 60.900 61.300 0.008 0.000 1.226 92 I CB 1.250 39.255 38.000 0.008 0.000 1.371 92 I HN 0.348 nan 8.210 nan 0.000 0.468 93 I N 6.218 126.774 120.570 -0.024 0.000 2.312 93 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 93 I C 1.215 177.329 176.117 -0.005 0.000 1.008 93 I CA -0.017 61.249 61.300 -0.056 0.000 1.226 93 I CB 1.196 39.090 38.000 -0.177 0.000 1.371 93 I HN 0.638 nan 8.210 nan 0.000 0.468 94 T N 1.599 116.154 114.554 0.000 0.000 3.003 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.261 94 T C 0.832 175.559 174.700 0.044 0.000 1.003 94 T CA -0.076 62.038 62.100 0.024 0.000 0.917 94 T CB 0.344 69.209 68.868 -0.004 0.000 1.084 94 T HN 0.542 nan 8.240 nan 0.000 0.522 95 A N 0.637 123.484 122.820 0.045 0.000 2.565 95 A HA 0.617 4.937 4.320 -0.000 0.000 0.237 95 A C 0.854 178.524 177.584 0.144 0.000 1.053 95 A CA 0.473 52.554 52.037 0.073 0.000 0.755 95 A CB -0.602 18.441 19.000 0.073 0.000 0.980 95 A HN 1.108 nan 8.150 nan 0.000 0.506 96 G N -0.627 108.233 108.800 0.099 0.000 2.495 96 G HA2 0.831 4.791 3.960 -0.000 0.000 0.294 96 G HA3 0.831 4.791 3.960 -0.000 0.000 0.294 96 G C -0.972 173.955 174.900 0.045 0.000 1.397 96 G CA 0.208 45.368 45.100 0.100 0.000 0.790 96 G HN 2.241 nan 8.290 nan 0.000 0.486 97 A N 0.004 122.839 122.820 0.026 0.000 2.583 97 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 97 A C -0.948 176.632 177.584 -0.006 0.000 1.055 97 A CA -0.853 51.187 52.037 0.005 0.000 0.714 97 A CB 1.310 20.311 19.000 0.003 0.000 1.277 97 A HN 0.976 nan 8.150 nan 0.000 0.406 98 R N 1.659 122.154 120.500 -0.008 0.000 2.410 98 R HA 0.369 4.709 4.340 -0.000 0.000 0.288 98 R C 0.843 177.134 176.300 -0.015 0.000 1.051 98 R CA -0.478 55.614 56.100 -0.013 0.000 1.021 98 R CB 0.725 31.020 30.300 -0.007 0.000 1.032 98 R HN 0.944 nan 8.270 nan 0.000 0.481 99 Q N 1.471 121.259 119.800 -0.020 0.000 2.020 99 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 99 Q C 0.527 176.517 176.000 -0.015 0.000 0.974 99 Q CA 1.694 57.486 55.803 -0.019 0.000 0.829 99 Q CB 0.284 29.007 28.738 -0.024 0.000 0.894 99 Q HN 0.717 nan 8.270 nan 0.000 0.433 100 Q N -1.900 117.891 119.800 -0.014 0.000 3.111 100 Q HA 0.215 4.555 4.340 -0.000 0.000 0.372 100 Q C -0.281 175.715 176.000 -0.007 0.000 0.781 100 Q CA -0.307 55.490 55.803 -0.010 0.000 0.866 100 Q CB 0.599 29.330 28.738 -0.012 0.000 1.351 100 Q HN 0.250 nan 8.270 nan 0.000 0.453 101 E N -1.485 118.712 120.200 -0.005 0.000 2.641 101 E HA 0.252 4.602 4.350 -0.000 0.000 0.224 101 E C -0.388 176.211 176.600 -0.002 0.000 0.951 101 E CA 0.243 56.643 56.400 -0.001 0.000 1.102 101 E CB 1.019 30.721 29.700 0.003 0.000 1.091 101 E HN 0.684 nan 8.360 nan 0.000 0.507 102 G N 1.436 110.232 108.800 -0.006 0.000 4.864 102 G HA2 0.236 4.196 3.960 -0.000 0.000 0.280 102 G HA3 0.236 4.196 3.960 -0.000 0.000 0.280 102 G C -0.451 174.442 174.900 -0.011 0.000 1.239 102 G CA -0.310 44.785 45.100 -0.008 0.000 0.951 102 G HN 0.010 nan 8.290 nan 0.000 0.583 103 E N -0.055 120.137 120.200 -0.013 0.000 2.393 103 E HA 0.584 4.934 4.350 -0.000 0.000 0.265 103 E C -0.134 176.454 176.600 -0.020 0.000 0.941 103 E CA -0.862 55.527 56.400 -0.018 0.000 0.801 103 E CB 1.718 31.405 29.700 -0.022 0.000 1.313 103 E HN 0.242 nan 8.360 nan 0.000 0.435 104 S N -0.109 115.576 115.700 -0.024 0.000 2.686 104 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 104 S C 0.562 175.142 174.600 -0.033 0.000 1.194 104 S CA -0.618 57.566 58.200 -0.027 0.000 0.990 104 S CB 1.043 64.226 63.200 -0.028 0.000 1.029 104 S HN 0.361 nan 8.310 nan 0.000 0.560 105 R N -0.087 120.392 120.500 -0.035 0.000 2.426 105 R HA 0.388 4.728 4.340 -0.000 0.000 0.263 105 R C 1.023 177.288 176.300 -0.058 0.000 0.961 105 R CA -0.098 55.976 56.100 -0.044 0.000 1.086 105 R CB -0.646 29.632 30.300 -0.037 0.000 1.186 105 R HN 0.593 nan 8.270 nan 0.000 0.537 106 L N 0.155 121.344 121.223 -0.056 0.000 2.558 106 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 106 L C 0.459 177.285 176.870 -0.073 0.000 1.128 106 L CA 1.234 56.032 54.840 -0.069 0.000 0.868 106 L CB 0.060 42.082 42.059 -0.061 0.000 1.006 106 L HN 0.231 nan 8.230 nan 0.000 0.454 107 N N -0.752 117.911 118.700 -0.062 0.000 2.160 107 N HA -0.001 4.739 4.740 -0.000 0.000 0.226 107 N C 1.122 176.597 175.510 -0.058 0.000 1.256 107 N CA 0.152 53.167 53.050 -0.058 0.000 0.890 107 N CB 0.945 39.406 38.487 -0.044 0.000 1.116 107 N HN 0.349 nan 8.380 nan 0.000 0.517 108 L N -0.727 120.459 121.223 -0.063 0.000 2.653 108 L HA 0.333 4.673 4.340 -0.000 0.000 0.230 108 L C 1.276 178.094 176.870 -0.087 0.000 1.055 108 L CA 0.644 55.447 54.840 -0.061 0.000 0.880 108 L CB -0.043 41.989 42.059 -0.045 0.000 1.195 108 L HN -0.171 nan 8.230 nan 0.000 0.492 109 V N 0.041 119.893 119.914 -0.104 0.000 2.667 109 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 109 V C 2.535 178.520 176.094 -0.183 0.000 1.065 109 V CA 1.524 63.734 62.300 -0.150 0.000 1.083 109 V CB -0.774 30.964 31.823 -0.141 0.000 0.692 109 V HN 0.490 nan 8.190 nan 0.000 0.468 110 Q N 0.562 120.272 119.800 -0.149 0.000 2.050 110 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 110 Q C 2.432 178.356 176.000 -0.126 0.000 0.980 110 Q CA 1.636 57.348 55.803 -0.152 0.000 0.840 110 Q CB -0.295 28.374 28.738 -0.115 0.000 0.898 110 Q HN 0.356 nan 8.270 nan 0.000 0.424 111 R N 0.212 120.655 120.500 -0.095 0.000 2.094 111 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 111 R C 1.724 177.986 176.300 -0.064 0.000 1.137 111 R CA 1.696 57.755 56.100 -0.067 0.000 0.943 111 R CB -0.762 29.508 30.300 -0.050 0.000 0.850 111 R HN 0.458 nan 8.270 nan 0.000 0.433 112 N N 0.150 118.786 118.700 -0.107 0.000 2.354 112 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 112 N C 1.940 177.325 175.510 -0.208 0.000 1.021 112 N CA 0.622 53.594 53.050 -0.130 0.000 0.887 112 N CB -0.131 38.212 38.487 -0.241 0.000 0.974 112 N HN -0.016 nan 8.380 nan 0.000 0.437 113 V N 2.723 122.478 119.914 -0.266 0.000 2.252 113 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 113 V C 1.908 177.965 176.094 -0.062 0.000 1.056 113 V CA 1.647 63.798 62.300 -0.249 0.000 1.022 113 V CB -0.598 30.990 31.823 -0.392 0.000 0.641 113 V HN 0.296 nan 8.190 nan 0.000 0.445 114 N N 0.202 118.869 118.700 -0.056 0.000 2.036 114 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 114 N C 1.740 177.303 175.510 0.089 0.000 1.037 114 N CA 1.886 54.941 53.050 0.008 0.000 0.855 114 N CB -0.553 37.924 38.487 -0.017 0.000 1.033 114 N HN 0.454 nan 8.380 nan 0.000 0.423 115 I N -0.050 120.591 120.570 0.119 0.000 2.194 115 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 115 I C 1.627 177.942 176.117 0.329 0.000 1.093 115 I CA 1.127 62.556 61.300 0.215 0.000 1.355 115 I CB -0.277 37.864 38.000 0.235 0.000 1.046 115 I HN -0.020 nan 8.210 nan 0.000 0.413 116 F N 1.173 121.140 119.950 0.028 0.000 2.407 116 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 116 F C 2.285 178.095 175.800 0.018 0.000 1.097 116 F CA 1.089 59.099 58.000 0.017 0.000 1.422 116 F CB -0.526 38.468 39.000 -0.009 0.000 1.067 116 F HN -0.046 nan 8.300 nan 0.000 0.539 117 K N -1.467 119.065 120.400 0.220 0.000 2.366 117 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 117 K C 1.852 178.537 176.600 0.141 0.000 1.044 117 K CA 0.503 56.876 56.287 0.143 0.000 0.973 117 K CB -0.178 32.396 32.500 0.122 0.000 0.767 117 K HN 0.150 nan 8.250 nan 0.000 0.475 118 F N 1.318 121.258 119.950 -0.017 0.000 2.179 118 F HA 0.024 4.551 4.527 -0.000 0.000 0.292 118 F C 1.685 177.385 175.800 -0.165 0.000 1.089 118 F CA 0.878 58.838 58.000 -0.066 0.000 1.295 118 F CB -0.059 38.926 39.000 -0.025 0.000 1.041 118 F HN -0.166 nan 8.300 nan 0.000 0.487 119 I N -0.221 120.266 120.570 -0.138 0.000 2.202 119 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 119 I C 2.195 178.020 176.117 -0.487 0.000 1.091 119 I CA 0.725 61.802 61.300 -0.372 0.000 1.368 119 I CB -0.390 37.498 38.000 -0.188 0.000 1.058 119 I HN 0.077 nan 8.210 nan 0.000 0.410 120 I N 0.800 121.171 120.570 -0.333 0.000 2.439 120 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 120 I C -0.228 175.694 176.117 -0.325 0.000 1.139 120 I CA 1.401 62.508 61.300 -0.321 0.000 1.438 120 I CB -2.421 35.435 38.000 -0.240 0.000 1.085 120 I HN 0.110 nan 8.210 nan 0.000 0.427 121 P HA -0.062 nan 4.420 nan 0.000 0.216 121 P C 1.547 178.623 177.300 -0.373 0.000 1.153 121 P CA 1.202 64.126 63.100 -0.293 0.000 0.844 121 P CB -0.006 31.553 31.700 -0.236 0.000 0.787 122 N N -0.324 118.029 118.700 -0.580 0.000 2.120 122 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 122 N C 1.813 177.068 175.510 -0.425 0.000 1.024 122 N CA 1.601 54.232 53.050 -0.698 0.000 0.852 122 N CB -0.702 36.839 38.487 -1.576 0.000 1.003 122 N HN 0.052 nan 8.380 nan 0.000 0.424 123 V N 0.800 120.470 119.914 -0.406 0.000 2.307 123 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 123 V C 2.313 178.393 176.094 -0.024 0.000 1.045 123 V CA 1.982 64.251 62.300 -0.052 0.000 1.024 123 V CB -0.815 31.016 31.823 0.015 0.000 0.651 123 V HN 0.176 nan 8.190 nan 0.000 0.449 124 V N -0.801 119.035 119.914 -0.130 0.000 3.041 124 V HA -0.063 4.057 4.120 -0.000 0.000 0.260 124 V C 2.490 178.523 176.094 -0.101 0.000 1.105 124 V CA 2.174 64.443 62.300 -0.052 0.000 1.125 124 V CB -1.043 30.725 31.823 -0.092 0.000 0.730 124 V HN 0.684 nan 8.190 nan 0.000 0.479 125 K N -0.557 119.710 120.400 -0.222 0.000 2.063 125 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 125 K C 1.883 178.175 176.600 -0.513 0.000 1.048 125 K CA 2.461 58.499 56.287 -0.414 0.000 0.928 125 K CB -0.327 31.816 32.500 -0.596 0.000 0.713 125 K HN 0.675 nan 8.250 nan 0.000 0.442 126 Y N -0.901 119.381 120.300 -0.031 0.000 2.509 126 Y HA 0.166 4.716 4.550 -0.000 0.000 0.270 126 Y C 0.558 176.460 175.900 0.004 0.000 1.103 126 Y CA -0.104 57.993 58.100 -0.004 0.000 1.278 126 Y CB 1.082 39.557 38.460 0.025 0.000 1.087 126 Y HN -0.157 nan 8.280 nan 0.000 0.542 127 S N 0.733 116.509 115.700 0.126 0.000 2.112 127 S HA 0.215 4.685 4.470 -0.000 0.000 0.151 127 S C -2.210 172.425 174.600 0.059 0.000 1.723 127 S CA -0.889 57.370 58.200 0.099 0.000 1.263 127 S CB 0.623 63.907 63.200 0.140 0.000 1.194 127 S HN 0.035 nan 8.310 nan 0.000 0.419 128 P HA -0.062 nan 4.420 nan 0.000 0.220 128 P C 0.314 177.409 177.300 -0.341 0.000 1.148 128 P CA 1.168 64.141 63.100 -0.211 0.000 0.803 128 P CB -0.037 31.391 31.700 -0.453 0.000 0.782 129 H N -1.688 117.348 119.070 -0.056 0.000 2.507 129 H HA 0.172 4.728 4.556 -0.000 0.000 0.294 129 H C 0.822 176.062 175.328 -0.146 0.000 1.064 129 H CA -0.774 55.183 56.048 -0.151 0.000 1.138 129 H CB -0.519 29.193 29.762 -0.084 0.000 1.515 129 H HN 0.246 nan 8.280 nan 0.000 0.547 130 C N -0.450 118.852 119.300 0.004 0.000 2.396 130 C HA 0.538 4.998 4.460 -0.000 0.000 0.359 130 C C 0.254 175.299 174.990 0.091 0.000 1.307 130 C CA -1.258 57.816 59.018 0.094 0.000 2.392 130 C CB 1.087 28.935 27.740 0.180 0.000 2.245 130 C HN 0.262 nan 8.230 nan 0.000 0.615 131 K N 0.725 121.204 120.400 0.131 0.000 2.130 131 K HA 0.675 4.995 4.320 -0.000 0.000 0.268 131 K C -0.820 175.908 176.600 0.214 0.000 0.983 131 K CA 0.019 56.407 56.287 0.168 0.000 0.893 131 K CB 1.020 33.584 32.500 0.106 0.000 1.066 131 K HN 0.618 nan 8.250 nan 0.000 0.450 132 L N 3.810 125.185 121.223 0.253 0.000 2.287 132 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 132 L C -0.797 176.144 176.870 0.117 0.000 1.022 132 L CA -0.635 54.301 54.840 0.160 0.000 0.814 132 L CB 0.893 43.025 42.059 0.122 0.000 1.217 132 L HN 0.392 nan 8.230 nan 0.000 0.420 133 L N 4.687 125.954 121.223 0.073 0.000 2.298 133 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 133 L C -0.886 176.009 176.870 0.042 0.000 1.013 133 L CA -0.643 54.232 54.840 0.058 0.000 0.824 133 L CB 1.854 43.936 42.059 0.039 0.000 1.221 133 L HN 0.296 nan 8.230 nan 0.000 0.418 134 V N 6.014 125.961 119.914 0.054 0.000 2.370 134 V HA 0.176 4.296 4.120 -0.000 0.000 0.279 134 V C 0.767 176.896 176.094 0.058 0.000 1.029 134 V CA -0.306 62.036 62.300 0.071 0.000 0.870 134 V CB 1.603 33.496 31.823 0.117 0.000 0.984 134 V HN 0.664 nan 8.190 nan 0.000 0.451 135 V N 2.689 122.636 119.914 0.055 0.000 3.431 135 V HA 0.035 4.154 4.120 -0.000 0.000 0.253 135 V C 1.164 177.283 176.094 0.042 0.000 1.184 135 V CA 0.389 62.705 62.300 0.026 0.000 1.104 135 V CB 0.468 32.297 31.823 0.011 0.000 0.799 135 V HN 0.834 nan 8.190 nan 0.000 0.462 136 S N 1.916 117.682 115.700 0.110 0.000 2.560 136 S HA 0.123 4.593 4.470 -0.000 0.000 0.284 136 S C 0.144 174.779 174.600 0.058 0.000 1.327 136 S CA -0.021 58.249 58.200 0.116 0.000 1.055 136 S CB 0.198 63.548 63.200 0.249 0.000 0.868 136 S HN 0.436 nan 8.310 nan 0.000 0.506 137 N N 2.434 121.159 118.700 0.041 0.000 2.473 137 N HA 0.364 5.104 4.740 -0.000 0.000 0.291 137 N C -2.733 172.772 175.510 -0.008 0.000 1.083 137 N CA -1.646 51.427 53.050 0.040 0.000 0.951 137 N CB 0.793 39.325 38.487 0.076 0.000 1.164 137 N HN 0.273 nan 8.380 nan 0.000 0.480 138 P HA -0.003 nan 4.420 nan 0.000 0.267 138 P C 1.111 178.426 177.300 0.026 0.000 1.209 138 P CA -0.152 62.969 63.100 0.036 0.000 0.763 138 P CB 0.909 32.618 31.700 0.013 0.000 0.816 139 V N 3.134 123.087 119.914 0.065 0.000 2.358 139 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 139 V C 1.339 177.453 176.094 0.034 0.000 1.047 139 V CA 2.129 64.445 62.300 0.027 0.000 1.035 139 V CB -0.485 31.312 31.823 -0.043 0.000 0.658 139 V HN 0.479 nan 8.190 nan 0.000 0.452 140 D N -0.238 120.208 120.400 0.077 0.000 2.137 140 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 140 D C 2.050 178.402 176.300 0.085 0.000 0.970 140 D CA 1.586 55.653 54.000 0.112 0.000 0.837 140 D CB -0.076 40.816 40.800 0.154 0.000 0.981 140 D HN 0.484 nan 8.370 nan 0.000 0.475 141 I N 0.845 121.458 120.570 0.071 0.000 2.252 141 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 141 I C 2.235 178.385 176.117 0.055 0.000 1.102 141 I CA 0.798 62.147 61.300 0.083 0.000 1.385 141 I CB -0.093 37.922 38.000 0.026 0.000 1.064 141 I HN -0.082 nan 8.210 nan 0.000 0.414 142 L N -0.353 120.830 121.223 -0.067 0.000 2.478 142 L HA -0.079 4.261 4.340 -0.000 0.000 0.223 142 L C 2.317 179.168 176.870 -0.032 0.000 1.140 142 L CA 0.711 55.445 54.840 -0.177 0.000 0.842 142 L CB -0.877 40.925 42.059 -0.428 0.000 0.953 142 L HN 0.228 nan 8.230 nan 0.000 0.452 143 T N -1.071 113.414 114.554 -0.115 0.000 2.770 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.263 143 T C 1.724 176.038 174.700 -0.643 0.000 1.039 143 T CA 1.134 63.029 62.100 -0.341 0.000 1.142 143 T CB -0.309 68.323 68.868 -0.394 0.000 0.868 143 T HN 0.331 nan 8.240 nan 0.000 0.435 144 Y N 2.202 122.083 120.300 -0.699 0.000 2.151 144 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 144 Y C 2.192 178.190 175.900 0.163 0.000 1.166 144 Y CA 0.931 58.888 58.100 -0.238 0.000 1.163 144 Y CB -0.768 37.785 38.460 0.156 0.000 0.974 144 Y HN -0.031 nan 8.280 nan 0.000 0.511 145 V N 0.673 120.600 119.914 0.023 0.000 2.295 145 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 145 V C 2.747 178.905 176.094 0.106 0.000 1.049 145 V CA 1.950 64.325 62.300 0.124 0.000 1.024 145 V CB -1.623 30.282 31.823 0.138 0.000 0.648 145 V HN 0.605 nan 8.190 nan 0.000 0.447 146 A N -1.259 121.657 122.820 0.161 0.000 2.032 146 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 146 A C 1.954 179.542 177.584 0.008 0.000 1.165 146 A CA 2.174 54.277 52.037 0.110 0.000 0.645 146 A CB -0.825 18.237 19.000 0.105 0.000 0.807 146 A HN 0.831 nan 8.150 nan 0.000 0.453 147 W N -0.099 121.097 121.300 -0.173 0.000 2.704 147 W HA 0.124 4.784 4.660 -0.000 0.000 0.266 147 W C 1.682 178.109 176.519 -0.154 0.000 1.266 147 W CA 1.037 58.323 57.345 -0.097 0.000 1.377 147 W CB 0.275 29.786 29.460 0.084 0.000 1.082 147 W HN 0.001 nan 8.180 nan 0.000 0.608 148 K N 0.879 121.080 120.400 -0.331 0.000 2.007 148 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 148 K C 1.905 178.262 176.600 -0.404 0.000 1.047 148 K CA 1.913 57.864 56.287 -0.560 0.000 0.937 148 K CB -1.101 30.980 32.500 -0.700 0.000 0.718 148 K HN 0.284 nan 8.250 nan 0.000 0.438 149 I N 1.257 121.683 120.570 -0.240 0.000 2.315 149 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 149 I C 2.285 178.261 176.117 -0.235 0.000 1.117 149 I CA 1.294 62.492 61.300 -0.171 0.000 1.404 149 I CB -0.553 37.421 38.000 -0.044 0.000 1.071 149 I HN 0.110 nan 8.210 nan 0.000 0.419 150 S N 0.876 116.388 115.700 -0.313 0.000 2.355 150 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 150 S C 1.897 176.321 174.600 -0.293 0.000 1.031 150 S CA 0.926 58.841 58.200 -0.475 0.000 0.993 150 S CB -0.440 62.210 63.200 -0.917 0.000 0.859 150 S HN 0.592 nan 8.310 nan 0.000 0.453 151 G N 0.436 109.087 108.800 -0.249 0.000 2.141 151 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 151 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 151 G C 0.004 174.963 174.900 0.098 0.000 0.982 151 G CA -0.065 44.949 45.100 -0.143 0.000 0.662 151 G HN 0.549 nan 8.290 nan 0.000 0.527 152 F N 1.039 120.945 119.950 -0.073 0.000 2.418 152 F HA 0.356 4.883 4.527 -0.000 0.000 0.341 152 F C -1.136 174.790 175.800 0.209 0.000 1.120 152 F CA -2.352 55.693 58.000 0.074 0.000 1.232 152 F CB 0.930 40.020 39.000 0.150 0.000 1.175 152 F HN -0.084 nan 8.300 nan 0.000 0.569 153 P HA -0.044 nan 4.420 nan 0.000 0.268 153 P C -0.300 177.265 177.300 0.443 0.000 1.208 153 P CA 0.065 63.360 63.100 0.325 0.000 0.777 153 P CB 0.571 32.362 31.700 0.153 0.000 0.875 154 K N 1.992 122.626 120.400 0.390 0.000 2.211 154 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 154 K C 1.383 178.051 176.600 0.114 0.000 1.050 154 K CA 1.328 57.714 56.287 0.166 0.000 0.945 154 K CB -0.711 31.681 32.500 -0.181 0.000 0.732 154 K HN 0.368 nan 8.250 nan 0.000 0.451 155 N N 1.818 120.580 118.700 0.103 0.000 2.272 155 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 155 N C 1.313 176.892 175.510 0.115 0.000 1.014 155 N CA 1.220 54.316 53.050 0.075 0.000 0.870 155 N CB -0.242 38.277 38.487 0.054 0.000 0.975 155 N HN 0.288 nan 8.380 nan 0.000 0.433 156 R N 0.153 120.757 120.500 0.174 0.000 2.317 156 R HA 0.236 4.576 4.340 -0.000 0.000 0.208 156 R C -0.323 176.180 176.300 0.338 0.000 0.914 156 R CA 0.012 56.236 56.100 0.207 0.000 1.060 156 R CB 0.683 31.042 30.300 0.098 0.000 1.015 156 R HN 0.053 nan 8.270 nan 0.000 0.498 157 V N 2.228 122.352 119.914 0.350 0.000 2.350 157 V HA 0.362 4.482 4.120 -0.000 0.000 0.285 157 V C -0.306 175.982 176.094 0.324 0.000 1.014 157 V CA -0.621 61.892 62.300 0.355 0.000 0.831 157 V CB 1.572 33.669 31.823 0.456 0.000 1.000 157 V HN 0.032 nan 8.190 nan 0.000 0.433 158 I N 3.483 124.189 120.570 0.227 0.000 2.441 158 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 158 I C 0.811 177.023 176.117 0.159 0.000 0.994 158 I CA -0.110 61.305 61.300 0.192 0.000 1.144 158 I CB 2.019 40.091 38.000 0.119 0.000 1.314 158 I HN 0.663 nan 8.210 nan 0.000 0.445 159 G N 2.276 111.185 108.800 0.180 0.000 2.388 159 G HA2 0.325 4.285 3.960 -0.000 0.000 0.330 159 G HA3 0.325 4.285 3.960 -0.000 0.000 0.330 159 G C 0.457 175.397 174.900 0.068 0.000 1.142 159 G CA -0.286 44.884 45.100 0.116 0.000 0.908 159 G HN 0.582 nan 8.290 nan 0.000 0.473 160 S N 1.173 116.884 115.700 0.018 0.000 2.370 160 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 160 S C 2.185 176.769 174.600 -0.027 0.000 1.033 160 S CA 2.113 60.301 58.200 -0.020 0.000 1.011 160 S CB -0.873 62.287 63.200 -0.066 0.000 0.852 160 S HN 1.860 nan 8.310 nan 0.000 0.457 161 G N -0.076 108.699 108.800 -0.041 0.000 2.627 161 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.312 161 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.312 161 G C 0.686 175.580 174.900 -0.009 0.000 1.299 161 G CA 0.413 45.516 45.100 0.005 0.000 0.989 161 G HN 0.610 nan 8.290 nan 0.000 0.547 162 C N 0.973 120.318 119.300 0.074 0.000 2.614 162 C HA 0.298 4.757 4.460 -0.000 0.000 0.299 162 C C 2.242 177.276 174.990 0.073 0.000 1.293 162 C CA 0.321 59.403 59.018 0.106 0.000 1.713 162 C CB -1.718 26.088 27.740 0.110 0.000 1.890 162 C HN 0.703 nan 8.230 nan 0.000 0.602 163 N N 1.758 120.491 118.700 0.055 0.000 2.036 163 N HA -0.155 4.585 4.740 -0.000 0.000 0.195 163 N C 1.608 177.144 175.510 0.044 0.000 1.037 163 N CA 1.453 54.535 53.050 0.054 0.000 0.855 163 N CB -0.211 38.310 38.487 0.057 0.000 1.033 163 N HN 0.369 nan 8.380 nan 0.000 0.423 164 L N 0.844 122.094 121.223 0.045 0.000 2.056 164 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 164 L C 1.188 178.116 176.870 0.096 0.000 1.078 164 L CA 1.812 56.689 54.840 0.062 0.000 0.749 164 L CB -1.162 40.930 42.059 0.054 0.000 0.901 164 L HN 0.158 nan 8.230 nan 0.000 0.433 165 D N -0.913 119.562 120.400 0.125 0.000 2.116 165 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 165 D C 2.294 178.667 176.300 0.122 0.000 0.998 165 D CA 1.706 55.790 54.000 0.141 0.000 0.836 165 D CB -0.181 40.711 40.800 0.153 0.000 0.951 165 D HN 0.290 nan 8.370 nan 0.000 0.449 166 S N -0.180 115.556 115.700 0.061 0.000 2.348 166 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 166 S C 2.112 176.758 174.600 0.078 0.000 1.033 166 S CA 1.085 59.297 58.200 0.020 0.000 1.010 166 S CB -0.455 62.657 63.200 -0.146 0.000 0.891 166 S HN 0.373 nan 8.310 nan 0.000 0.442 167 A N 1.851 124.699 122.820 0.047 0.000 1.940 167 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 167 A C 2.122 179.780 177.584 0.124 0.000 1.176 167 A CA 1.576 53.651 52.037 0.064 0.000 0.631 167 A CB -0.503 18.527 19.000 0.051 0.000 0.814 167 A HN 0.462 nan 8.150 nan 0.000 0.446 168 R N -2.170 118.418 120.500 0.147 0.000 2.092 168 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 168 R C 1.982 178.440 176.300 0.262 0.000 1.119 168 R CA 1.386 57.602 56.100 0.195 0.000 0.970 168 R CB -0.449 29.949 30.300 0.164 0.000 0.864 168 R HN 0.611 nan 8.270 nan 0.000 0.440 169 F N 1.791 121.793 119.950 0.086 0.000 2.075 169 F HA -0.191 4.335 4.527 -0.000 0.000 0.297 169 F C 2.395 178.239 175.800 0.074 0.000 1.113 169 F CA 1.418 59.468 58.000 0.083 0.000 1.218 169 F CB 0.105 39.132 39.000 0.045 0.000 0.984 169 F HN -0.140 nan 8.300 nan 0.000 0.472 170 R N -0.949 119.604 120.500 0.089 0.000 2.127 170 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 170 R C 2.057 178.333 176.300 -0.041 0.000 1.134 170 R CA 1.805 57.894 56.100 -0.019 0.000 0.975 170 R CB -1.153 29.141 30.300 -0.011 0.000 0.865 170 R HN 0.481 nan 8.270 nan 0.000 0.447 171 Y N 1.603 121.855 120.300 -0.079 0.000 2.184 171 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 171 Y C 2.044 177.877 175.900 -0.112 0.000 1.129 171 Y CA 1.209 59.250 58.100 -0.098 0.000 1.144 171 Y CB -0.263 38.155 38.460 -0.070 0.000 0.995 171 Y HN -0.131 nan 8.280 nan 0.000 0.513 172 L N -0.252 120.832 121.223 -0.232 0.000 2.131 172 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 172 L C 2.697 179.361 176.870 -0.343 0.000 1.092 172 L CA 1.547 56.177 54.840 -0.350 0.000 0.759 172 L CB -0.546 41.403 42.059 -0.182 0.000 0.903 172 L HN 0.364 nan 8.230 nan 0.000 0.435 173 M N -0.085 119.349 119.600 -0.276 0.000 2.084 173 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 173 M C 2.306 178.544 176.300 -0.103 0.000 1.072 173 M CA 2.259 57.510 55.300 -0.080 0.000 1.107 173 M CB -0.664 31.876 32.600 -0.100 0.000 1.299 173 M HN 0.315 nan 8.290 nan 0.000 0.413 174 G N 0.338 109.029 108.800 -0.181 0.000 2.681 174 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.220 174 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.220 174 G C 1.193 175.965 174.900 -0.213 0.000 1.210 174 G CA 1.435 46.423 45.100 -0.187 0.000 0.783 174 G HN 0.525 nan 8.290 nan 0.000 0.609 175 E N 0.361 120.339 120.200 -0.369 0.000 2.114 175 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 175 E C 2.620 179.101 176.600 -0.199 0.000 1.008 175 E CA 0.795 57.004 56.400 -0.319 0.000 0.810 175 E CB -0.337 29.094 29.700 -0.447 0.000 0.739 175 E HN 0.420 nan 8.360 nan 0.000 0.456 176 R N -0.237 120.152 120.500 -0.184 0.000 2.115 176 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 176 R C 1.864 178.152 176.300 -0.020 0.000 1.111 176 R CA 0.653 56.675 56.100 -0.129 0.000 0.976 176 R CB -0.004 30.174 30.300 -0.202 0.000 0.870 176 R HN 0.122 nan 8.270 nan 0.000 0.445 177 L N -1.409 119.816 121.223 0.004 0.000 2.515 177 L HA 0.239 4.578 4.340 -0.000 0.000 0.223 177 L C 1.157 178.024 176.870 -0.006 0.000 1.079 177 L CA 1.107 55.965 54.840 0.030 0.000 0.857 177 L CB -0.195 41.893 42.059 0.049 0.000 1.050 177 L HN 0.415 nan 8.230 nan 0.000 0.476 178 G N -0.038 108.739 108.800 -0.038 0.000 2.142 178 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 178 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 178 G C -0.015 174.873 174.900 -0.020 0.000 1.015 178 G CA 0.275 45.355 45.100 -0.034 0.000 0.716 178 G HN 0.127 nan 8.290 nan 0.000 0.508 179 V N 0.613 120.510 119.914 -0.028 0.000 2.914 179 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 179 V C 0.792 176.885 176.094 -0.001 0.000 1.084 179 V CA -1.287 61.014 62.300 0.002 0.000 0.963 179 V CB 1.921 33.748 31.823 0.005 0.000 1.025 179 V HN 0.447 nan 8.190 nan 0.000 0.432 180 H N 1.643 120.695 119.070 -0.030 0.000 2.822 180 H HA 0.185 4.741 4.556 -0.000 0.000 0.373 180 H C 1.099 176.400 175.328 -0.044 0.000 1.223 180 H CA 0.640 56.675 56.048 -0.022 0.000 1.436 180 H CB 1.808 31.567 29.762 -0.006 0.000 1.439 180 H HN 0.774 nan 8.280 nan 0.000 0.618 181 A N 4.281 127.027 122.820 -0.123 0.000 1.898 181 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 181 A C 2.534 180.177 177.584 0.098 0.000 1.181 181 A CA 0.721 52.759 52.037 0.002 0.000 0.620 181 A CB -0.358 18.643 19.000 0.002 0.000 0.819 181 A HN 0.617 nan 8.150 nan 0.000 0.442 182 L N 0.368 121.801 121.223 0.349 0.000 2.137 182 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 182 L C 2.112 178.950 176.870 -0.053 0.000 1.085 182 L CA 2.233 57.136 54.840 0.104 0.000 0.760 182 L CB -1.458 40.616 42.059 0.026 0.000 0.893 182 L HN 0.369 nan 8.230 nan 0.000 0.434 183 S N -2.410 113.264 115.700 -0.043 0.000 2.556 183 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 183 S C 0.681 175.100 174.600 -0.302 0.000 0.970 183 S CA -0.344 57.784 58.200 -0.120 0.000 0.912 183 S CB 0.099 63.306 63.200 0.011 0.000 0.790 183 S HN 0.288 nan 8.310 nan 0.000 0.504 184 C N 3.463 122.554 119.300 -0.348 0.000 2.303 184 C HA 0.529 4.989 4.460 -0.000 0.000 0.326 184 C C -0.089 174.658 174.990 -0.406 0.000 1.285 184 C CA -0.831 58.021 59.018 -0.277 0.000 1.675 184 C CB -0.158 27.503 27.740 -0.133 0.000 2.289 184 C HN 0.496 nan 8.230 nan 0.000 0.512 185 H N 1.406 120.514 119.070 0.064 0.000 2.538 185 H HA 0.710 5.266 4.556 -0.000 0.000 0.353 185 H C 0.120 175.526 175.328 0.131 0.000 1.109 185 H CA -0.136 55.963 56.048 0.086 0.000 1.192 185 H CB 2.132 31.990 29.762 0.160 0.000 1.555 185 H HN 0.941 nan 8.280 nan 0.000 0.518 186 G N 1.478 110.386 108.800 0.179 0.000 2.596 186 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 186 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 186 G C -2.303 172.571 174.900 -0.043 0.000 1.513 186 G CA -0.877 44.380 45.100 0.263 0.000 0.851 186 G HN 0.411 nan 8.290 nan 0.000 0.548 187 W N 1.680 122.999 121.300 0.031 0.000 2.619 187 W HA 0.639 5.299 4.660 0.000 0.000 0.327 187 W C -0.448 175.939 176.519 -0.220 0.000 1.027 187 W CA -0.806 56.511 57.345 -0.046 0.000 1.233 187 W CB 1.916 31.364 29.460 -0.020 0.000 1.370 187 W HN 0.215 nan 8.180 nan 0.000 0.453 188 I N 5.714 126.225 120.570 -0.097 0.000 2.330 188 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 188 I C -0.343 175.769 176.117 -0.009 0.000 1.001 188 I CA -0.875 60.318 61.300 -0.177 0.000 1.193 188 I CB 0.609 38.486 38.000 -0.205 0.000 1.345 188 I HN 0.183 nan 8.210 nan 0.000 0.461 189 L N 4.136 125.344 121.223 -0.025 0.000 2.260 189 L HA 0.930 5.270 4.340 -0.000 0.000 0.265 189 L C 0.888 177.757 176.870 -0.002 0.000 1.015 189 L CA 0.046 54.896 54.840 0.017 0.000 0.826 189 L CB 1.010 43.075 42.059 0.010 0.000 1.373 189 L HN 0.850 nan 8.230 nan 0.000 0.450 190 G N 0.557 109.352 108.800 -0.008 0.000 2.554 190 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 190 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 190 G C -0.152 174.775 174.900 0.045 0.000 1.172 190 G CA 0.136 45.237 45.100 0.002 0.000 0.950 190 G HN 0.722 nan 8.290 nan 0.000 0.557 191 E N 0.745 120.980 120.200 0.059 0.000 2.167 191 E HA 0.465 4.815 4.350 -0.000 0.000 0.284 191 E C 0.799 177.470 176.600 0.119 0.000 1.016 191 E CA -0.446 56.009 56.400 0.091 0.000 0.817 191 E CB 0.406 30.148 29.700 0.070 0.000 1.080 191 E HN 0.688 nan 8.360 nan 0.000 0.397 192 H N 4.011 123.106 119.070 0.043 0.000 2.901 192 H HA 0.072 4.628 4.556 -0.000 0.000 0.392 192 H C 0.871 176.221 175.328 0.036 0.000 1.610 192 H CA 2.143 58.216 56.048 0.041 0.000 1.459 192 H CB 0.185 29.973 29.762 0.044 0.000 1.478 192 H HN 0.851 nan 8.280 nan 0.000 0.585 193 G N 0.976 109.360 108.800 -0.693 0.000 2.498 193 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.245 193 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.245 193 G C 0.376 175.155 174.900 -0.201 0.000 1.204 193 G CA 0.380 45.225 45.100 -0.425 0.000 0.933 193 G HN 0.677 nan 8.290 nan 0.000 0.574 194 D N 0.416 120.746 120.400 -0.117 0.000 2.349 194 D HA 0.270 4.910 4.640 -0.000 0.000 0.215 194 D C 2.092 178.373 176.300 -0.032 0.000 1.016 194 D CA 1.245 55.196 54.000 -0.081 0.000 0.870 194 D CB 0.268 41.029 40.800 -0.066 0.000 0.917 194 D HN 0.261 nan 8.370 nan 0.000 0.524 195 S N -0.141 115.547 115.700 -0.020 0.000 2.554 195 S HA 0.068 4.538 4.470 -0.000 0.000 0.226 195 S C 0.646 175.241 174.600 -0.009 0.000 0.980 195 S CA -0.445 57.748 58.200 -0.011 0.000 0.939 195 S CB 0.289 63.487 63.200 -0.004 0.000 0.832 195 S HN 0.234 nan 8.310 nan 0.000 0.486 196 S N 1.464 117.185 115.700 0.034 0.000 2.573 196 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 196 S C 0.027 174.569 174.600 -0.097 0.000 1.346 196 S CA -0.527 57.686 58.200 0.021 0.000 1.034 196 S CB 0.512 63.760 63.200 0.080 0.000 0.879 196 S HN 0.079 nan 8.310 nan 0.000 0.528 197 V N 2.863 122.677 119.914 -0.167 0.000 2.495 197 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 197 V C -2.387 173.437 176.094 -0.451 0.000 1.031 197 V CA -2.031 60.093 62.300 -0.294 0.000 0.871 197 V CB 1.324 33.082 31.823 -0.108 0.000 0.988 197 V HN 0.848 nan 8.190 nan 0.000 0.432 198 P HA 0.337 nan 4.420 nan 0.000 0.296 198 P C -0.711 176.109 177.300 -0.800 0.000 1.306 198 P CA -0.478 62.057 63.100 -0.942 0.000 0.818 198 P CB 1.638 32.475 31.700 -1.438 0.000 0.969 199 V N 4.796 124.430 119.914 -0.467 0.000 2.356 199 V HA 0.082 4.202 4.120 -0.000 0.000 0.258 199 V C 0.990 176.976 176.094 -0.180 0.000 1.065 199 V CA -0.125 62.035 62.300 -0.234 0.000 0.935 199 V CB -0.351 31.447 31.823 -0.041 0.000 1.061 199 V HN 0.628 nan 8.190 nan 0.000 0.484 200 W N 2.220 123.556 121.300 0.061 0.000 2.363 200 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 200 W C 2.540 179.097 176.519 0.063 0.000 1.212 200 W CA 1.160 58.550 57.345 0.076 0.000 1.260 200 W CB -0.321 29.177 29.460 0.063 0.000 1.131 200 W HN 0.690 nan 8.180 nan 0.000 0.530 201 S N -0.389 115.466 115.700 0.258 0.000 2.595 201 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 201 S C 1.528 176.201 174.600 0.122 0.000 0.974 201 S CA 0.862 59.161 58.200 0.164 0.000 0.942 201 S CB -0.504 62.765 63.200 0.115 0.000 0.766 201 S HN 0.232 nan 8.310 nan 0.000 0.536 202 G N 0.350 109.234 108.800 0.139 0.000 3.274 202 G HA2 0.402 4.362 3.960 -0.000 0.000 0.250 202 G HA3 0.402 4.362 3.960 -0.000 0.000 0.250 202 G C 0.095 175.124 174.900 0.215 0.000 1.024 202 G CA -0.601 44.586 45.100 0.144 0.000 0.840 202 G HN 0.464 nan 8.290 nan 0.000 0.522 203 M N 3.133 122.856 119.600 0.204 0.000 2.143 203 M HA 0.305 4.785 4.480 -0.000 0.000 0.348 203 M C -0.400 175.979 176.300 0.132 0.000 1.375 203 M CA -0.168 55.255 55.300 0.205 0.000 1.124 203 M CB 0.625 33.346 32.600 0.202 0.000 1.669 203 M HN 0.318 nan 8.290 nan 0.000 0.469 204 N N 2.018 120.815 118.700 0.161 0.000 2.591 204 N HA 0.596 5.336 4.740 -0.000 0.000 0.263 204 N C -1.937 173.679 175.510 0.176 0.000 1.308 204 N CA -0.739 52.388 53.050 0.128 0.000 0.837 204 N CB 1.754 40.314 38.487 0.122 0.000 1.548 204 N HN 0.360 nan 8.380 nan 0.000 0.493 205 V N 0.303 120.289 119.914 0.121 0.000 2.628 205 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 205 V C 1.058 177.227 176.094 0.125 0.000 1.045 205 V CA -0.049 62.332 62.300 0.135 0.000 0.905 205 V CB 0.953 32.813 31.823 0.063 0.000 0.997 205 V HN 1.145 nan 8.190 nan 0.000 0.436 206 A N 3.330 126.239 122.820 0.148 0.000 2.765 206 A HA -0.093 4.227 4.320 -0.000 0.000 0.286 206 A C 1.781 179.406 177.584 0.069 0.000 1.457 206 A CA 1.755 53.850 52.037 0.098 0.000 0.899 206 A CB -1.626 17.413 19.000 0.065 0.000 0.983 206 A HN 2.747 nan 8.150 nan 0.000 0.584 207 G N -4.085 104.760 108.800 0.075 0.000 2.175 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G C 0.219 175.143 174.900 0.041 0.000 0.982 207 G CA 0.351 45.474 45.100 0.038 0.000 0.641 207 G HN 1.769 nan 8.290 nan 0.000 0.527 208 V N 1.945 121.889 119.914 0.050 0.000 2.368 208 V HA 0.568 4.688 4.120 -0.000 0.000 0.266 208 V C 1.096 177.213 176.094 0.038 0.000 1.045 208 V CA 0.207 62.529 62.300 0.037 0.000 0.899 208 V CB 1.383 33.224 31.823 0.030 0.000 1.006 208 V HN 0.803 nan 8.190 nan 0.000 0.470 209 S N 5.784 121.504 115.700 0.033 0.000 2.429 209 S HA 0.160 4.629 4.470 -0.000 0.000 0.292 209 S C 1.096 175.707 174.600 0.019 0.000 1.183 209 S CA -0.641 57.581 58.200 0.037 0.000 1.088 209 S CB 0.205 63.428 63.200 0.039 0.000 1.018 209 S HN 0.526 nan 8.310 nan 0.000 0.511 210 L N 4.769 125.990 121.223 -0.003 0.000 2.197 210 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 210 L C 2.455 179.306 176.870 -0.032 0.000 1.095 210 L CA 1.870 56.671 54.840 -0.065 0.000 0.764 210 L CB -0.581 41.367 42.059 -0.184 0.000 0.897 210 L HN 0.741 nan 8.230 nan 0.000 0.436 211 K N -1.833 118.577 120.400 0.016 0.000 2.356 211 K HA -0.028 4.292 4.320 -0.000 0.000 0.195 211 K C 1.868 178.485 176.600 0.027 0.000 1.037 211 K CA 0.633 56.940 56.287 0.033 0.000 1.014 211 K CB 0.202 32.743 32.500 0.069 0.000 0.815 211 K HN 0.169 nan 8.250 nan 0.000 0.507 212 T N 1.453 116.023 114.554 0.027 0.000 2.867 212 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 212 T C 1.410 176.124 174.700 0.022 0.000 1.057 212 T CA 0.716 62.828 62.100 0.020 0.000 1.136 212 T CB 0.030 68.909 68.868 0.019 0.000 0.874 212 T HN 0.059 nan 8.240 nan 0.000 0.466 213 L N -0.055 121.188 121.223 0.033 0.000 2.131 213 L HA 0.166 4.506 4.340 -0.000 0.000 0.206 213 L C 1.000 177.931 176.870 0.102 0.000 1.087 213 L CA 1.556 56.426 54.840 0.049 0.000 0.767 213 L CB -0.222 41.857 42.059 0.032 0.000 0.917 213 L HN 0.360 nan 8.230 nan 0.000 0.441 214 H N -0.896 118.146 119.070 -0.048 0.000 2.917 214 H HA 0.199 4.755 4.556 -0.000 0.000 0.279 214 H C -1.996 173.294 175.328 -0.064 0.000 1.211 214 H CA -1.405 54.611 56.048 -0.054 0.000 1.534 214 H CB 1.821 31.533 29.762 -0.084 0.000 1.581 214 H HN -0.031 nan 8.280 nan 0.000 0.510 215 P HA -0.065 nan 4.420 nan 0.000 0.221 215 P C 0.356 177.568 177.300 -0.147 0.000 1.150 215 P CA 1.010 64.051 63.100 -0.099 0.000 0.800 215 P CB 0.337 31.985 31.700 -0.086 0.000 0.787 216 E N -0.685 119.362 120.200 -0.255 0.000 2.370 216 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 216 E C -0.030 176.426 176.600 -0.239 0.000 1.057 216 E CA -0.495 55.759 56.400 -0.243 0.000 1.011 216 E CB -0.525 29.030 29.700 -0.241 0.000 1.132 216 E HN 0.120 nan 8.360 nan 0.000 0.450 217 L N 0.631 121.739 121.223 -0.191 0.000 2.477 217 L HA 0.186 4.525 4.340 -0.000 0.000 0.272 217 L C 1.038 177.506 176.870 -0.670 0.000 1.157 217 L CA 1.116 55.840 54.840 -0.192 0.000 0.889 217 L CB 0.224 42.216 42.059 -0.112 0.000 1.158 217 L HN 0.312 nan 8.230 nan 0.000 0.473 218 G N 1.968 110.294 108.800 -0.791 0.000 2.149 218 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 218 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 218 G C 0.329 174.787 174.900 -0.736 0.000 1.018 218 G CA 0.212 44.367 45.100 -1.574 0.000 0.728 218 G HN 0.837 nan 8.290 nan 0.000 0.508 219 T N -1.062 113.275 114.554 -0.362 0.000 2.927 219 T HA 0.520 4.870 4.350 -0.000 0.000 0.286 219 T C 0.637 175.295 174.700 -0.070 0.000 1.040 219 T CA 0.035 62.028 62.100 -0.178 0.000 1.010 219 T CB 1.102 69.870 68.868 -0.167 0.000 1.177 219 T HN 0.035 nan 8.240 nan 0.000 0.546 220 D N 0.414 120.796 120.400 -0.031 0.000 2.328 220 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 220 D C 1.402 177.697 176.300 -0.009 0.000 1.072 220 D CA 0.010 54.008 54.000 -0.003 0.000 0.850 220 D CB 0.233 41.042 40.800 0.015 0.000 0.922 220 D HN 0.442 nan 8.370 nan 0.000 0.516 221 A N 0.228 123.031 122.820 -0.028 0.000 1.997 221 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 221 A C 1.000 178.571 177.584 -0.022 0.000 1.178 221 A CA -0.089 51.930 52.037 -0.030 0.000 0.698 221 A CB 0.048 19.017 19.000 -0.051 0.000 0.842 221 A HN 0.104 nan 8.150 nan 0.000 0.458 222 D N 0.911 121.296 120.400 -0.025 0.000 2.554 222 D HA 0.039 4.679 4.640 -0.000 0.000 0.251 222 D C 0.863 177.205 176.300 0.070 0.000 1.213 222 D CA 0.387 54.404 54.000 0.029 0.000 0.900 222 D CB 0.657 41.493 40.800 0.060 0.000 1.135 222 D HN 0.358 nan 8.370 nan 0.000 0.522 223 K N 2.146 122.598 120.400 0.086 0.000 2.476 223 K HA 0.097 4.416 4.320 -0.000 0.000 0.196 223 K C 0.553 177.215 176.600 0.105 0.000 1.025 223 K CA 0.620 56.953 56.287 0.077 0.000 1.138 223 K CB 0.135 32.669 32.500 0.057 0.000 0.860 223 K HN 0.437 nan 8.250 nan 0.000 0.515 224 E N 0.137 120.444 120.200 0.178 0.000 2.526 224 E HA 0.039 4.389 4.350 -0.000 0.000 0.208 224 E C -0.464 176.180 176.600 0.072 0.000 0.997 224 E CA -0.237 56.255 56.400 0.152 0.000 0.961 224 E CB 0.327 30.191 29.700 0.273 0.000 1.030 224 E HN 0.258 nan 8.360 nan 0.000 0.483 225 Q N -1.248 118.616 119.800 0.107 0.000 2.487 225 Q HA -0.204 4.136 4.340 -0.000 0.000 0.279 225 Q C -0.348 175.675 176.000 0.037 0.000 1.228 225 Q CA 0.449 56.279 55.803 0.045 0.000 0.873 225 Q CB -1.937 26.788 28.738 -0.021 0.000 1.260 225 Q HN 0.508 nan 8.270 nan 0.000 0.471 226 W N -0.297 121.036 121.300 0.054 0.000 2.425 226 W HA -0.089 4.571 4.660 0.000 0.000 0.277 226 W C 2.044 178.763 176.519 0.333 0.000 1.231 226 W CA 1.044 58.484 57.345 0.160 0.000 1.248 226 W CB -0.145 29.408 29.460 0.154 0.000 1.117 226 W HN 0.250 nan 8.180 nan 0.000 0.568 227 K N 0.578 121.189 120.400 0.351 0.000 2.148 227 K HA -0.286 4.033 4.320 -0.000 0.000 0.213 227 K C 1.751 178.574 176.600 0.370 0.000 1.050 227 K CA 1.993 58.507 56.287 0.378 0.000 0.932 227 K CB -0.592 32.018 32.500 0.183 0.000 0.717 227 K HN 0.117 nan 8.250 nan 0.000 0.462 228 Q N -0.335 119.592 119.800 0.213 0.000 2.245 228 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 228 Q C 2.227 178.307 176.000 0.134 0.000 0.955 228 Q CA 1.058 56.935 55.803 0.123 0.000 0.870 228 Q CB -0.265 28.486 28.738 0.021 0.000 0.945 228 Q HN 0.244 nan 8.270 nan 0.000 0.461 229 V N 1.194 121.209 119.914 0.168 0.000 2.233 229 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 229 V C 2.445 178.801 176.094 0.437 0.000 1.050 229 V CA 2.267 64.685 62.300 0.197 0.000 1.010 229 V CB -0.973 30.940 31.823 0.150 0.000 0.637 229 V HN 0.496 nan 8.190 nan 0.000 0.444 230 H N 0.411 119.806 119.070 0.542 0.000 2.290 230 H HA -0.230 4.326 4.556 0.000 0.000 0.298 230 H C 2.359 177.813 175.328 0.210 0.000 1.087 230 H CA 2.136 58.403 56.048 0.366 0.000 1.291 230 H CB 0.103 29.986 29.762 0.202 0.000 1.369 230 H HN 0.205 nan 8.280 nan 0.000 0.492 231 K N 1.107 121.550 120.400 0.071 0.000 2.286 231 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 231 K C 2.284 178.861 176.600 -0.038 0.000 1.045 231 K CA 1.361 57.617 56.287 -0.053 0.000 0.935 231 K CB -0.266 32.258 32.500 0.041 0.000 0.737 231 K HN 0.495 nan 8.250 nan 0.000 0.460 232 Q N -0.882 118.938 119.800 0.035 0.000 2.163 232 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 232 Q C 1.683 177.710 176.000 0.045 0.000 0.954 232 Q CA 0.706 56.532 55.803 0.039 0.000 0.851 232 Q CB 0.294 29.062 28.738 0.049 0.000 0.928 232 Q HN 0.094 nan 8.270 nan 0.000 0.459 233 V N 0.740 120.702 119.914 0.079 0.000 2.287 233 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 233 V C 2.367 178.452 176.094 -0.016 0.000 1.053 233 V CA 1.832 64.187 62.300 0.092 0.000 1.027 233 V CB -0.749 31.200 31.823 0.211 0.000 0.646 233 V HN 0.545 nan 8.190 nan 0.000 0.447 234 V N -1.357 118.463 119.914 -0.156 0.000 2.548 234 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 234 V C 1.789 177.838 176.094 -0.076 0.000 1.055 234 V CA 2.219 64.420 62.300 -0.165 0.000 1.065 234 V CB -0.685 30.974 31.823 -0.273 0.000 0.681 234 V HN 0.458 nan 8.190 nan 0.000 0.462 235 D N 0.290 120.668 120.400 -0.038 0.000 2.349 235 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 235 D C 2.160 178.517 176.300 0.096 0.000 1.029 235 D CA 0.992 55.011 54.000 0.032 0.000 0.879 235 D CB 0.403 41.222 40.800 0.031 0.000 0.906 235 D HN 0.530 nan 8.370 nan 0.000 0.528 236 S N -0.091 115.645 115.700 0.059 0.000 2.388 236 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 236 S C 2.118 176.748 174.600 0.050 0.000 1.034 236 S CA 0.660 58.894 58.200 0.057 0.000 0.963 236 S CB 0.053 63.286 63.200 0.055 0.000 0.827 236 S HN 0.343 nan 8.310 nan 0.000 0.481 237 A N 0.746 123.602 122.820 0.060 0.000 1.917 237 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 237 A C 1.955 179.579 177.584 0.067 0.000 1.182 237 A CA 1.966 54.040 52.037 0.062 0.000 0.633 237 A CB -1.009 18.034 19.000 0.072 0.000 0.819 237 A HN 0.662 nan 8.150 nan 0.000 0.448 238 Y N 0.325 120.617 120.300 -0.013 0.000 2.314 238 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 238 Y C 2.232 178.124 175.900 -0.014 0.000 1.129 238 Y CA 1.802 59.894 58.100 -0.013 0.000 1.201 238 Y CB 0.051 38.500 38.460 -0.019 0.000 0.999 238 Y HN 0.304 nan 8.280 nan 0.000 0.541 239 E N -0.141 119.993 120.200 -0.110 0.000 2.046 239 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 239 E C 2.448 178.930 176.600 -0.195 0.000 0.982 239 E CA 1.360 57.651 56.400 -0.182 0.000 0.800 239 E CB -0.688 28.996 29.700 -0.027 0.000 0.756 239 E HN 0.411 nan 8.360 nan 0.000 0.449 240 V N 1.925 121.765 119.914 -0.122 0.000 2.358 240 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 240 V C 2.410 178.403 176.094 -0.169 0.000 1.047 240 V CA 1.210 63.436 62.300 -0.122 0.000 1.035 240 V CB -0.415 31.359 31.823 -0.081 0.000 0.658 240 V HN 0.209 nan 8.190 nan 0.000 0.452 241 I N -0.077 120.396 120.570 -0.162 0.000 2.361 241 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 241 I C 2.531 178.526 176.117 -0.203 0.000 1.133 241 I CA 1.569 62.781 61.300 -0.147 0.000 1.413 241 I CB -0.471 37.478 38.000 -0.084 0.000 1.073 241 I HN 0.317 nan 8.210 nan 0.000 0.424 242 K N 1.409 121.611 120.400 -0.330 0.000 2.097 242 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 242 K C 2.069 178.548 176.600 -0.200 0.000 1.050 242 K CA 1.210 57.291 56.287 -0.344 0.000 0.938 242 K CB 0.141 32.307 32.500 -0.557 0.000 0.718 242 K HN 0.281 nan 8.250 nan 0.000 0.442 243 L N 0.289 121.405 121.223 -0.178 0.000 2.221 243 L HA -0.028 4.312 4.340 -0.000 0.000 0.202 243 L C 2.006 178.802 176.870 -0.124 0.000 1.074 243 L CA 0.942 55.706 54.840 -0.127 0.000 0.795 243 L CB -0.020 41.973 42.059 -0.110 0.000 0.960 243 L HN 0.110 nan 8.230 nan 0.000 0.458 244 K N -1.029 119.268 120.400 -0.172 0.000 2.374 244 K HA 0.387 4.707 4.320 -0.000 0.000 0.202 244 K C 1.189 177.625 176.600 -0.273 0.000 1.040 244 K CA 0.593 56.745 56.287 -0.226 0.000 1.085 244 K CB 1.057 33.373 32.500 -0.308 0.000 0.873 244 K HN 0.100 nan 8.250 nan 0.000 0.539 245 G N 0.760 109.454 108.800 -0.177 0.000 2.241 245 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 245 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 245 G C -0.058 174.910 174.900 0.113 0.000 0.998 245 G CA 0.631 45.719 45.100 -0.020 0.000 0.621 245 G HN 0.563 nan 8.290 nan 0.000 0.519 246 Y N -2.230 118.030 120.300 -0.067 0.000 2.930 246 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 246 Y C -0.361 175.488 175.900 -0.084 0.000 1.416 246 Y CA -0.418 57.639 58.100 -0.071 0.000 1.091 246 Y CB 0.401 38.813 38.460 -0.080 0.000 1.631 246 Y HN 0.881 nan 8.280 nan 0.000 0.436 247 T N -1.491 113.131 114.554 0.112 0.000 2.861 247 T HA 0.629 4.979 4.350 -0.000 0.000 0.287 247 T C -0.233 174.488 174.700 0.034 0.000 1.003 247 T CA 0.172 62.265 62.100 -0.012 0.000 0.977 247 T CB 1.767 70.632 68.868 -0.005 0.000 0.996 247 T HN 1.406 nan 8.240 nan 0.000 0.448 248 T N -1.178 113.291 114.554 -0.141 0.000 3.336 248 T HA 0.158 4.508 4.350 -0.000 0.000 0.273 248 T C 1.152 175.710 174.700 -0.237 0.000 0.932 248 T CA -0.396 61.538 62.100 -0.275 0.000 0.995 248 T CB -0.541 68.021 68.868 -0.509 0.000 1.213 248 T HN 0.662 nan 8.240 nan 0.000 0.502 249 W N 2.387 123.707 121.300 0.034 0.000 2.407 249 W HA 0.436 5.095 4.660 -0.000 0.000 0.305 249 W C 3.028 179.546 176.519 -0.001 0.000 1.196 249 W CA 0.428 57.779 57.345 0.010 0.000 1.311 249 W CB -0.280 29.172 29.460 -0.013 0.000 1.135 249 W HN 0.391 nan 8.180 nan 0.000 0.514 250 A N 0.280 123.205 122.820 0.176 0.000 1.873 250 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 250 A C 1.913 179.541 177.584 0.074 0.000 1.186 250 A CA 1.614 53.708 52.037 0.096 0.000 0.616 250 A CB -0.876 18.152 19.000 0.046 0.000 0.823 250 A HN 0.222 nan 8.150 nan 0.000 0.442 251 I N 0.455 121.057 120.570 0.052 0.000 2.179 251 I HA -0.101 4.068 4.170 -0.000 0.000 0.242 251 I C 2.339 178.478 176.117 0.037 0.000 1.088 251 I CA 1.532 62.851 61.300 0.032 0.000 1.357 251 I CB -1.120 36.887 38.000 0.012 0.000 1.051 251 I HN 0.223 nan 8.210 nan 0.000 0.409 252 G N 0.471 109.299 108.800 0.047 0.000 2.442 252 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 252 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 252 G C 1.741 176.692 174.900 0.086 0.000 1.141 252 G CA 1.017 46.155 45.100 0.064 0.000 0.763 252 G HN 0.466 nan 8.290 nan 0.000 0.554 253 L N 1.431 122.718 121.223 0.107 0.000 2.046 253 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 253 L C 3.323 180.235 176.870 0.070 0.000 1.077 253 L CA 1.612 56.506 54.840 0.090 0.000 0.747 253 L CB -0.448 41.665 42.059 0.090 0.000 0.896 253 L HN 0.432 nan 8.230 nan 0.000 0.432 254 S N -1.069 114.667 115.700 0.060 0.000 2.406 254 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 254 S C 1.906 176.525 174.600 0.032 0.000 1.020 254 S CA 0.877 59.108 58.200 0.052 0.000 0.965 254 S CB -0.654 62.573 63.200 0.046 0.000 0.798 254 S HN 0.159 nan 8.310 nan 0.000 0.488 255 V N 2.627 122.557 119.914 0.027 0.000 2.343 255 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 255 V C 3.126 179.231 176.094 0.018 0.000 1.051 255 V CA 1.644 63.952 62.300 0.014 0.000 1.036 255 V CB -1.467 30.364 31.823 0.014 0.000 0.654 255 V HN 0.662 nan 8.190 nan 0.000 0.451 256 A N -0.185 122.657 122.820 0.036 0.000 2.070 256 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 256 A C 1.991 179.600 177.584 0.041 0.000 1.159 256 A CA 2.106 54.168 52.037 0.041 0.000 0.656 256 A CB -0.552 18.480 19.000 0.053 0.000 0.800 256 A HN 0.619 nan 8.150 nan 0.000 0.453 257 D N -0.373 120.055 120.400 0.047 0.000 2.137 257 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 257 D C 1.876 178.186 176.300 0.017 0.000 0.970 257 D CA 0.895 54.937 54.000 0.071 0.000 0.837 257 D CB -0.136 40.731 40.800 0.112 0.000 0.981 257 D HN 0.406 nan 8.370 nan 0.000 0.475 258 L N 0.332 121.503 121.223 -0.086 0.000 1.994 258 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 258 L C 2.668 179.483 176.870 -0.093 0.000 1.071 258 L CA 1.286 55.988 54.840 -0.229 0.000 0.745 258 L CB -0.786 41.166 42.059 -0.178 0.000 0.892 258 L HN 0.047 nan 8.230 nan 0.000 0.431 259 A N -0.229 122.573 122.820 -0.029 0.000 1.986 259 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 259 A C 2.283 179.878 177.584 0.018 0.000 1.171 259 A CA 2.197 54.236 52.037 0.003 0.000 0.640 259 A CB -0.616 18.395 19.000 0.018 0.000 0.811 259 A HN 0.548 nan 8.150 nan 0.000 0.451 260 E N -0.250 119.967 120.200 0.029 0.000 2.047 260 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 260 E C 2.156 178.796 176.600 0.065 0.000 0.987 260 E CA 1.250 57.681 56.400 0.053 0.000 0.799 260 E CB -0.082 29.661 29.700 0.071 0.000 0.752 260 E HN 0.582 nan 8.360 nan 0.000 0.449 261 S N 0.766 116.514 115.700 0.081 0.000 2.370 261 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 261 S C 1.976 176.617 174.600 0.069 0.000 1.033 261 S CA 1.215 59.483 58.200 0.113 0.000 1.011 261 S CB -0.276 63.045 63.200 0.201 0.000 0.852 261 S HN 0.295 nan 8.310 nan 0.000 0.457 262 I N 1.460 122.052 120.570 0.036 0.000 2.099 262 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 262 I C 2.296 178.436 176.117 0.039 0.000 1.066 262 I CA 1.155 62.476 61.300 0.036 0.000 1.324 262 I CB -0.376 37.640 38.000 0.027 0.000 1.037 262 I HN 0.289 nan 8.210 nan 0.000 0.401 263 M N 0.330 119.953 119.600 0.038 0.000 2.394 263 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 263 M C 1.413 177.735 176.300 0.037 0.000 1.073 263 M CA 1.560 56.882 55.300 0.037 0.000 1.111 263 M CB -0.789 31.833 32.600 0.036 0.000 1.401 263 M HN 0.251 nan 8.290 nan 0.000 0.448 264 K N -0.391 120.035 120.400 0.043 0.000 2.438 264 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 264 K C 0.158 176.783 176.600 0.042 0.000 1.033 264 K CA -0.214 56.097 56.287 0.041 0.000 1.089 264 K CB 0.199 32.725 32.500 0.044 0.000 0.857 264 K HN 0.071 nan 8.250 nan 0.000 0.522 265 N N 1.588 120.315 118.700 0.045 0.000 2.735 265 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 265 N C 0.313 175.855 175.510 0.055 0.000 1.083 265 N CA 0.244 53.321 53.050 0.046 0.000 0.703 265 N CB -1.468 37.039 38.487 0.034 0.000 1.005 265 N HN 0.274 nan 8.380 nan 0.000 0.550 266 L N -0.101 121.164 121.223 0.070 0.000 2.079 266 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 266 L C 1.168 178.083 176.870 0.076 0.000 1.081 266 L CA 1.427 56.313 54.840 0.076 0.000 0.752 266 L CB -0.266 41.852 42.059 0.100 0.000 0.896 266 L HN 0.384 nan 8.230 nan 0.000 0.433 267 R N 0.388 120.942 120.500 0.090 0.000 3.264 267 R HA -0.175 4.165 4.340 -0.000 0.000 0.251 267 R C -0.075 176.277 176.300 0.086 0.000 0.971 267 R CA 0.301 56.454 56.100 0.088 0.000 0.658 267 R CB -1.583 28.751 30.300 0.058 0.000 1.095 267 R HN 0.425 nan 8.270 nan 0.000 0.443 268 R N -0.097 120.471 120.500 0.113 0.000 2.577 268 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 268 R C 0.238 176.571 176.300 0.055 0.000 1.084 268 R CA -0.625 55.499 56.100 0.040 0.000 1.163 268 R CB 0.984 31.260 30.300 -0.040 0.000 1.100 268 R HN -0.071 nan 8.270 nan 0.000 0.547 269 V N 3.281 123.188 119.914 -0.011 0.000 2.383 269 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 269 V C 0.012 176.152 176.094 0.076 0.000 1.036 269 V CA -0.235 62.116 62.300 0.084 0.000 0.889 269 V CB 0.756 32.630 31.823 0.086 0.000 0.985 269 V HN 0.649 nan 8.190 nan 0.000 0.459 270 H N 5.822 125.045 119.070 0.256 0.000 2.679 270 H HA 0.441 4.997 4.556 -0.000 0.000 0.367 270 H C -2.584 172.942 175.328 0.329 0.000 1.162 270 H CA -2.168 54.036 56.048 0.261 0.000 1.181 270 H CB 2.772 32.619 29.762 0.142 0.000 1.693 270 H HN 0.345 nan 8.280 nan 0.000 0.538 271 P HA 0.222 nan 4.420 nan 0.000 0.273 271 P C -0.332 177.096 177.300 0.214 0.000 1.531 271 P CA -0.065 63.270 63.100 0.391 0.000 1.027 271 P CB 0.162 32.096 31.700 0.390 0.000 1.387 272 I N -0.929 119.743 120.570 0.171 0.000 3.436 272 I HA 0.643 4.813 4.170 -0.000 0.000 0.300 272 I C -0.340 175.833 176.117 0.094 0.000 1.131 272 I CA -1.455 59.914 61.300 0.115 0.000 1.001 272 I CB 1.869 39.927 38.000 0.097 0.000 1.305 272 I HN -0.001 nan 8.210 nan 0.000 0.494 273 S N 0.478 116.246 115.700 0.113 0.000 2.429 273 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 273 S C -0.445 174.278 174.600 0.205 0.000 1.115 273 S CA -0.153 58.143 58.200 0.160 0.000 1.095 273 S CB 0.483 63.811 63.200 0.214 0.000 0.987 273 S HN 0.761 nan 8.310 nan 0.000 0.474 274 T N 3.882 118.436 114.554 -0.001 0.000 2.865 274 T HA 0.411 4.761 4.350 -0.000 0.000 0.294 274 T C -0.914 173.242 174.700 -0.907 0.000 1.119 274 T CA -0.669 61.247 62.100 -0.307 0.000 1.007 274 T CB 1.126 69.882 68.868 -0.187 0.000 1.225 274 T HN 0.545 nan 8.240 nan 0.000 0.515 275 M N 4.441 123.260 119.600 -1.301 0.000 2.383 275 M HA 0.232 4.712 4.480 -0.000 0.000 0.337 275 M C -0.239 175.718 176.300 -0.571 0.000 1.422 275 M CA -0.579 53.969 55.300 -1.254 0.000 1.333 275 M CB -0.476 31.316 32.600 -1.347 0.000 1.488 275 M HN 0.518 nan 8.290 nan 0.000 0.454 276 L N 2.870 123.855 121.223 -0.397 0.000 2.872 276 L HA 0.417 4.757 4.340 -0.000 0.000 0.245 276 L C 0.474 177.267 176.870 -0.128 0.000 1.211 276 L CA -0.331 54.382 54.840 -0.211 0.000 1.013 276 L CB -1.358 40.593 42.059 -0.179 0.000 1.326 276 L HN 0.462 nan 8.230 nan 0.000 0.525 277 K N 1.606 121.915 120.400 -0.152 0.000 2.530 277 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 277 K C 1.335 177.895 176.600 -0.068 0.000 1.004 277 K CA 1.375 57.599 56.287 -0.105 0.000 1.071 277 K CB -0.092 32.343 32.500 -0.109 0.000 0.876 277 K HN 0.576 nan 8.250 nan 0.000 0.487 278 G N 3.013 111.787 108.800 -0.044 0.000 2.234 278 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 278 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 278 G C -0.168 174.729 174.900 -0.005 0.000 0.997 278 G CA 0.199 45.283 45.100 -0.027 0.000 0.623 278 G HN 0.507 nan 8.290 nan 0.000 0.514 279 L N -1.979 119.262 121.223 0.029 0.000 2.341 279 L HA 0.694 5.034 4.340 -0.000 0.000 0.267 279 L C 0.992 177.985 176.870 0.206 0.000 1.009 279 L CA -1.273 53.629 54.840 0.104 0.000 0.819 279 L CB 1.469 43.645 42.059 0.194 0.000 1.323 279 L HN 0.170 nan 8.230 nan 0.000 0.425 280 Y N 1.645 121.916 120.300 -0.049 0.000 4.798 280 Y HA -0.277 4.273 4.550 -0.000 0.000 0.237 280 Y C 1.477 177.355 175.900 -0.037 0.000 1.017 280 Y CA 1.362 59.437 58.100 -0.041 0.000 2.010 280 Y CB -1.581 36.854 38.460 -0.041 0.000 1.582 280 Y HN 0.947 nan 8.280 nan 0.000 0.621 281 G N -0.940 107.894 108.800 0.055 0.000 2.189 281 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 281 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 281 G C 0.145 175.055 174.900 0.017 0.000 0.975 281 G CA 0.082 45.192 45.100 0.017 0.000 0.644 281 G HN 0.340 nan 8.290 nan 0.000 0.537 282 I N 0.393 120.984 120.570 0.034 0.000 2.775 282 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 282 I C 1.276 177.369 176.117 -0.039 0.000 1.203 282 I CA 0.126 61.423 61.300 -0.004 0.000 1.433 282 I CB 1.024 39.017 38.000 -0.012 0.000 1.354 282 I HN -0.074 nan 8.210 nan 0.000 0.579 283 K N 4.256 124.616 120.400 -0.067 0.000 2.358 283 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 283 K C 0.229 176.721 176.600 -0.181 0.000 1.030 283 K CA 0.229 56.457 56.287 -0.099 0.000 1.097 283 K CB 0.558 33.011 32.500 -0.079 0.000 0.862 283 K HN 0.541 nan 8.250 nan 0.000 0.534 284 E N 0.789 120.839 120.200 -0.250 0.000 2.281 284 E HA 0.189 4.539 4.350 -0.000 0.000 0.262 284 E C -0.850 175.536 176.600 -0.357 0.000 0.933 284 E CA -0.670 55.441 56.400 -0.481 0.000 0.809 284 E CB 1.098 30.278 29.700 -0.867 0.000 1.242 284 E HN -0.079 nan 8.360 nan 0.000 0.418 285 D N 1.256 121.408 120.400 -0.413 0.000 2.346 285 D HA 0.204 4.844 4.640 -0.000 0.000 0.267 285 D C -0.514 175.833 176.300 0.079 0.000 1.320 285 D CA 0.333 54.309 54.000 -0.040 0.000 0.951 285 D CB 0.476 41.479 40.800 0.338 0.000 1.079 285 D HN -0.021 nan 8.370 nan 0.000 0.509 286 V N 2.844 122.785 119.914 0.045 0.000 2.932 286 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 286 V C -0.706 175.444 176.094 0.093 0.000 1.147 286 V CA -0.888 61.496 62.300 0.141 0.000 0.951 286 V CB 2.224 34.098 31.823 0.085 0.000 1.031 286 V HN 0.285 nan 8.190 nan 0.000 0.426 287 F N 4.665 124.630 119.950 0.024 0.000 2.385 287 F HA 0.689 5.216 4.527 -0.000 0.000 0.360 287 F C 0.039 175.838 175.800 -0.002 0.000 1.122 287 F CA -0.243 57.755 58.000 -0.003 0.000 1.090 287 F CB 1.137 40.166 39.000 0.048 0.000 1.150 287 F HN 0.145 nan 8.300 nan 0.000 0.472 288 L N 1.937 123.183 121.223 0.038 0.000 2.350 288 L HA 0.481 4.821 4.340 -0.000 0.000 0.260 288 L C -0.401 176.454 176.870 -0.026 0.000 1.015 288 L CA -0.951 53.896 54.840 0.011 0.000 0.821 288 L CB 2.413 44.434 42.059 -0.063 0.000 1.370 288 L HN 0.357 nan 8.230 nan 0.000 0.416 289 S N 0.688 116.386 115.700 -0.003 0.000 2.513 289 S HA 0.636 5.105 4.470 -0.000 0.000 0.276 289 S C -0.444 174.112 174.600 -0.074 0.000 1.254 289 S CA -0.418 57.784 58.200 0.003 0.000 1.053 289 S CB 1.301 64.539 63.200 0.064 0.000 0.958 289 S HN 0.293 nan 8.310 nan 0.000 0.491 290 V N 4.645 124.516 119.914 -0.072 0.000 3.178 290 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 290 V C -2.660 173.432 176.094 -0.004 0.000 1.262 290 V CA -2.147 60.056 62.300 -0.161 0.000 1.030 290 V CB 2.586 34.169 31.823 -0.400 0.000 1.074 290 V HN 0.546 nan 8.190 nan 0.000 0.438 291 P HA 0.286 nan 4.420 nan 0.000 0.271 291 P C -1.129 176.184 177.300 0.022 0.000 1.233 291 P CA -0.011 63.081 63.100 -0.013 0.000 0.764 291 P CB 0.142 31.613 31.700 -0.382 0.000 0.825 292 C N 3.898 123.262 119.300 0.107 0.000 2.455 292 C HA 0.382 4.842 4.460 -0.000 0.000 0.320 292 C C 0.266 175.334 174.990 0.129 0.000 1.226 292 C CA -0.641 58.431 59.018 0.089 0.000 1.569 292 C CB 1.684 29.479 27.740 0.091 0.000 2.200 292 C HN 0.315 nan 8.230 nan 0.000 0.491 293 V N 4.074 124.042 119.914 0.091 0.000 2.555 293 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 293 V C -0.113 176.053 176.094 0.121 0.000 1.044 293 V CA 0.011 62.373 62.300 0.103 0.000 1.026 293 V CB 1.017 32.876 31.823 0.060 0.000 0.981 293 V HN 0.633 nan 8.190 nan 0.000 0.480 294 L N 4.516 125.836 121.223 0.162 0.000 2.436 294 L HA 0.984 5.323 4.340 -0.000 0.000 0.268 294 L C 0.019 176.960 176.870 0.119 0.000 0.974 294 L CA 0.610 55.535 54.840 0.142 0.000 0.826 294 L CB 1.754 43.918 42.059 0.176 0.000 1.291 294 L HN 0.788 nan 8.230 nan 0.000 0.406 295 G N 2.653 111.500 108.800 0.078 0.000 2.588 295 G HA2 0.199 4.159 3.960 -0.000 0.000 0.281 295 G HA3 0.199 4.159 3.960 -0.000 0.000 0.281 295 G C -0.617 174.312 174.900 0.048 0.000 1.223 295 G CA 0.253 45.392 45.100 0.065 0.000 0.871 295 G HN 0.679 nan 8.290 nan 0.000 0.492 296 Q N -1.048 118.775 119.800 0.039 0.000 2.444 296 Q HA 0.204 4.544 4.340 -0.000 0.000 0.206 296 Q C 0.410 176.425 176.000 0.024 0.000 0.948 296 Q CA 1.147 56.969 55.803 0.031 0.000 0.946 296 Q CB -0.120 28.632 28.738 0.024 0.000 1.027 296 Q HN 0.444 nan 8.270 nan 0.000 0.513 297 N N 0.313 119.029 118.700 0.027 0.000 2.416 297 N HA 0.284 5.024 4.740 -0.000 0.000 0.267 297 N C -0.097 175.435 175.510 0.036 0.000 1.294 297 N CA 0.002 53.065 53.050 0.022 0.000 0.891 297 N CB 1.418 39.913 38.487 0.014 0.000 1.238 297 N HN 0.427 nan 8.380 nan 0.000 0.508 298 G N 1.470 110.298 108.800 0.047 0.000 2.527 298 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.268 298 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.268 298 G C -0.266 174.668 174.900 0.057 0.000 1.175 298 G CA -0.515 44.621 45.100 0.061 0.000 0.962 298 G HN 0.179 nan 8.290 nan 0.000 0.560 299 I N 2.309 122.913 120.570 0.057 0.000 2.301 299 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 299 I C 1.480 177.617 176.117 0.033 0.000 1.046 299 I CA 0.542 61.870 61.300 0.046 0.000 1.282 299 I CB 1.592 39.612 38.000 0.034 0.000 1.409 299 I HN 0.650 nan 8.210 nan 0.000 0.484 300 S N 2.460 118.181 115.700 0.034 0.000 2.502 300 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 300 S C 0.049 174.660 174.600 0.018 0.000 1.009 300 S CA -0.192 58.023 58.200 0.025 0.000 0.908 300 S CB -0.003 63.212 63.200 0.026 0.000 0.801 300 S HN 0.649 nan 8.310 nan 0.000 0.505 301 D N -0.821 119.592 120.400 0.021 0.000 2.677 301 D HA 0.711 5.350 4.640 -0.000 0.000 0.298 301 D C -1.660 174.649 176.300 0.016 0.000 1.250 301 D CA -0.581 53.428 54.000 0.014 0.000 0.888 301 D CB 1.742 42.548 40.800 0.012 0.000 1.397 301 D HN 0.024 nan 8.370 nan 0.000 0.461 302 V N 0.347 120.270 119.914 0.015 0.000 2.969 302 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 302 V C -0.786 175.323 176.094 0.026 0.000 1.192 302 V CA -0.824 61.490 62.300 0.024 0.000 0.962 302 V CB 2.179 34.024 31.823 0.036 0.000 1.045 302 V HN 0.451 nan 8.190 nan 0.000 0.428 303 V N 3.853 123.775 119.914 0.013 0.000 2.607 303 V HA 0.354 4.474 4.120 -0.000 0.000 0.289 303 V C 0.272 176.394 176.094 0.046 0.000 1.053 303 V CA -0.638 61.650 62.300 -0.019 0.000 0.996 303 V CB 1.542 33.300 31.823 -0.108 0.000 0.995 303 V HN 0.817 nan 8.190 nan 0.000 0.476 304 K N 3.873 124.257 120.400 -0.027 0.000 2.291 304 K HA 0.389 4.708 4.320 -0.000 0.000 0.242 304 K C -0.643 175.881 176.600 -0.127 0.000 1.098 304 K CA -0.389 55.836 56.287 -0.103 0.000 1.036 304 K CB 1.047 33.444 32.500 -0.171 0.000 1.655 304 K HN 0.453 nan 8.250 nan 0.000 0.432 305 V N 2.004 121.897 119.914 -0.034 0.000 2.872 305 V HA -0.053 4.066 4.120 -0.000 0.000 0.307 305 V C 0.687 176.727 176.094 -0.090 0.000 1.072 305 V CA 0.279 62.547 62.300 -0.054 0.000 1.148 305 V CB 0.924 32.759 31.823 0.020 0.000 0.954 305 V HN 0.605 nan 8.190 nan 0.000 0.490 306 T N 7.093 121.603 114.554 -0.074 0.000 2.727 306 T HA 0.490 4.840 4.350 -0.000 0.000 0.298 306 T C -0.151 174.534 174.700 -0.024 0.000 0.942 306 T CA -0.116 61.944 62.100 -0.066 0.000 0.997 306 T CB -0.120 68.716 68.868 -0.053 0.000 0.917 306 T HN 0.338 nan 8.240 nan 0.000 0.487 307 L N 3.104 124.317 121.223 -0.017 0.000 2.344 307 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 307 L C 1.418 178.300 176.870 0.020 0.000 1.035 307 L CA -1.203 53.652 54.840 0.025 0.000 0.807 307 L CB 1.230 43.325 42.059 0.060 0.000 1.237 307 L HN 0.624 nan 8.230 nan 0.000 0.442 308 T N -2.305 112.274 114.554 0.043 0.000 2.734 308 T HA -0.016 4.334 4.350 -0.000 0.000 0.314 308 T C 1.218 175.928 174.700 0.017 0.000 1.057 308 T CA -0.074 62.047 62.100 0.034 0.000 1.047 308 T CB 0.848 69.751 68.868 0.058 0.000 0.991 308 T HN 0.761 nan 8.240 nan 0.000 0.540 309 S N -1.067 114.635 115.700 0.003 0.000 2.489 309 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 309 S C 1.722 176.303 174.600 -0.031 0.000 0.995 309 S CA 0.653 58.845 58.200 -0.013 0.000 0.934 309 S CB -0.535 62.655 63.200 -0.016 0.000 0.771 309 S HN 0.804 nan 8.310 nan 0.000 0.522 310 E N 1.461 121.645 120.200 -0.027 0.000 2.046 310 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 310 E C 1.858 178.388 176.600 -0.118 0.000 0.982 310 E CA 1.107 57.462 56.400 -0.075 0.000 0.800 310 E CB -0.154 29.538 29.700 -0.015 0.000 0.756 310 E HN 0.755 nan 8.360 nan 0.000 0.449 311 E N 0.782 120.995 120.200 0.022 0.000 2.012 311 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 311 E C 2.070 178.705 176.600 0.059 0.000 1.007 311 E CA 1.251 57.715 56.400 0.106 0.000 0.816 311 E CB -0.231 29.538 29.700 0.114 0.000 0.762 311 E HN 0.250 nan 8.360 nan 0.000 0.451 312 E N 0.095 120.319 120.200 0.041 0.000 2.301 312 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 312 E C 1.700 178.306 176.600 0.009 0.000 1.017 312 E CA 1.040 57.465 56.400 0.041 0.000 0.831 312 E CB -0.029 29.679 29.700 0.014 0.000 0.742 312 E HN 0.308 nan 8.360 nan 0.000 0.491 313 A N -0.459 122.323 122.820 -0.063 0.000 1.975 313 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 313 A C 1.668 179.186 177.584 -0.110 0.000 1.170 313 A CA 0.803 52.770 52.037 -0.117 0.000 0.656 313 A CB -0.298 18.583 19.000 -0.199 0.000 0.821 313 A HN 0.256 nan 8.150 nan 0.000 0.449 314 H N -0.473 118.621 119.070 0.040 0.000 2.307 314 H HA -0.034 4.522 4.556 -0.000 0.000 0.303 314 H C 2.024 177.374 175.328 0.036 0.000 1.073 314 H CA 1.555 57.625 56.048 0.038 0.000 1.338 314 H CB -0.574 29.209 29.762 0.034 0.000 1.389 314 H HN 0.309 nan 8.280 nan 0.000 0.503 315 L N 1.287 122.610 121.223 0.167 0.000 2.021 315 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 315 L C 2.498 179.419 176.870 0.084 0.000 1.074 315 L CA 1.618 56.519 54.840 0.102 0.000 0.760 315 L CB -0.736 41.377 42.059 0.089 0.000 0.889 315 L HN 0.079 nan 8.230 nan 0.000 0.433 316 K N 0.012 120.455 120.400 0.072 0.000 1.985 316 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 316 K C 2.057 178.694 176.600 0.061 0.000 1.047 316 K CA 1.446 57.764 56.287 0.052 0.000 0.932 316 K CB -0.307 32.210 32.500 0.029 0.000 0.716 316 K HN 0.198 nan 8.250 nan 0.000 0.439 317 K N 0.412 120.853 120.400 0.069 0.000 2.152 317 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 317 K C 2.305 178.958 176.600 0.087 0.000 1.048 317 K CA 1.011 57.346 56.287 0.080 0.000 0.933 317 K CB -0.162 32.396 32.500 0.098 0.000 0.721 317 K HN 0.067 nan 8.250 nan 0.000 0.447 318 S N 0.773 116.530 115.700 0.095 0.000 2.356 318 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 318 S C 2.054 176.704 174.600 0.083 0.000 1.032 318 S CA 1.297 59.547 58.200 0.084 0.000 1.005 318 S CB -0.144 63.103 63.200 0.079 0.000 0.867 318 S HN 0.460 nan 8.310 nan 0.000 0.449 319 A N 1.442 124.310 122.820 0.080 0.000 2.019 319 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 319 A C 1.723 179.388 177.584 0.135 0.000 1.164 319 A CA 1.794 53.887 52.037 0.093 0.000 0.644 319 A CB -0.592 18.443 19.000 0.058 0.000 0.805 319 A HN 0.388 nan 8.150 nan 0.000 0.449 320 D N -0.337 120.132 120.400 0.115 0.000 2.097 320 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 320 D C 2.092 178.462 176.300 0.117 0.000 0.984 320 D CA 1.939 56.019 54.000 0.132 0.000 0.826 320 D CB -0.801 40.056 40.800 0.094 0.000 0.973 320 D HN 0.429 nan 8.370 nan 0.000 0.460 321 T N 0.773 115.377 114.554 0.084 0.000 2.803 321 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 321 T C 1.784 176.513 174.700 0.049 0.000 1.052 321 T CA 0.560 62.693 62.100 0.055 0.000 1.136 321 T CB -0.089 68.807 68.868 0.046 0.000 0.864 321 T HN -0.000 nan 8.240 nan 0.000 0.467 322 L N -0.309 120.964 121.223 0.083 0.000 2.168 322 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 322 L C 2.042 178.955 176.870 0.071 0.000 1.078 322 L CA 1.067 55.950 54.840 0.071 0.000 0.780 322 L CB -0.833 41.287 42.059 0.102 0.000 0.939 322 L HN 0.463 nan 8.230 nan 0.000 0.451 323 W N 0.253 121.525 121.300 -0.047 0.000 2.381 323 W HA -0.125 4.535 4.660 -0.000 0.000 0.301 323 W C 1.929 178.426 176.519 -0.036 0.000 1.205 323 W CA 1.316 58.622 57.345 -0.066 0.000 1.285 323 W CB -0.353 29.083 29.460 -0.041 0.000 1.133 323 W HN 0.283 nan 8.180 nan 0.000 0.521 324 G N 1.858 110.608 108.800 -0.084 0.000 2.574 324 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 324 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 324 G C 1.483 176.237 174.900 -0.243 0.000 1.173 324 G CA 1.940 46.946 45.100 -0.156 0.000 0.772 324 G HN 0.326 nan 8.290 nan 0.000 0.585 325 I N 0.215 120.680 120.570 -0.175 0.000 2.099 325 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 325 I C 3.084 179.059 176.117 -0.237 0.000 1.066 325 I CA 1.728 62.932 61.300 -0.160 0.000 1.324 325 I CB -0.587 37.355 38.000 -0.096 0.000 1.037 325 I HN 0.274 nan 8.210 nan 0.000 0.401 326 Q N 1.035 120.635 119.800 -0.334 0.000 2.096 326 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 326 Q C 2.183 177.914 176.000 -0.449 0.000 0.982 326 Q CA 2.174 57.761 55.803 -0.360 0.000 0.850 326 Q CB -0.256 28.127 28.738 -0.593 0.000 0.901 326 Q HN 0.573 nan 8.270 nan 0.000 0.422 327 K N 0.268 120.146 120.400 -0.869 0.000 2.148 327 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 327 K C 1.482 177.934 176.600 -0.247 0.000 1.050 327 K CA 1.380 57.303 56.287 -0.608 0.000 0.942 327 K CB 0.030 32.122 32.500 -0.680 0.000 0.724 327 K HN -0.085 nan 8.250 nan 0.000 0.446 328 E N 0.883 120.947 120.200 -0.228 0.000 2.416 328 E HA 0.117 4.467 4.350 -0.000 0.000 0.189 328 E C -1.050 175.501 176.600 -0.081 0.000 1.091 328 E CA -0.050 56.276 56.400 -0.123 0.000 0.889 328 E CB -0.041 29.588 29.700 -0.119 0.000 1.015 328 E HN 0.278 nan 8.360 nan 0.000 0.479 329 L N 1.344 122.537 121.223 -0.051 0.000 2.385 329 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 329 L C -1.142 175.760 176.870 0.053 0.000 0.990 329 L CA -0.557 54.255 54.840 -0.047 0.000 0.821 329 L CB 1.716 43.735 42.059 -0.067 0.000 1.279 329 L HN -0.047 nan 8.230 nan 0.000 0.412 330 Q N 4.245 124.012 119.800 -0.055 0.000 2.307 330 Q HA 0.493 4.833 4.340 -0.000 0.000 0.262 330 Q C -1.228 174.731 176.000 -0.068 0.000 0.961 330 Q CA -0.451 55.384 55.803 0.054 0.000 0.882 330 Q CB 1.662 30.417 28.738 0.028 0.000 1.264 330 Q HN 0.472 nan 8.270 nan 0.000 0.446 331 F N 0.000 119.948 119.950 -0.003 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 331 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574