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 3ggr_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRAKIVDGAC LNHFTRISNM IAKLAKTCTL RISPDKLNFI LCDKLANGGV DATA SEQUENCE SMWCELEQEN FFNEFQMEGV SAENNEIYLE LTSENLSRAL KTAQNARALK DATA SEQUENCE IKLTNKHFPC LTVSVELLSM SSSSRIVTHD IPIKVIPRKL WKDLQEPVVP DATA SEQUENCE DPDVSIYLPV LKTMKSVVEK MKNISNHLVI EANLDGELNL KIETELVCVT DATA SEQUENCE THFKDLGNPP LASESTHEDR NVEHMAEVHI DIRKLLQFLA GQQVNPTKAL DATA SEQUENCE CNIVNNKMVH FDLLHEDVSL QYFIPALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.793 175.800 -0.011 0.000 0.967 3 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 3 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 4 R N 3.961 123.906 120.500 -0.925 0.000 2.561 4 R HA 0.852 5.193 4.340 0.001 0.000 0.266 4 R C -2.380 173.519 176.300 -0.667 0.000 1.091 4 R CA -0.202 55.548 56.100 -0.583 0.000 0.927 4 R CB 1.658 31.813 30.300 -0.242 0.000 1.240 4 R HN 1.330 nan 8.270 nan 0.000 0.449 5 A N 3.689 126.277 122.820 -0.387 0.000 2.517 5 A HA 0.616 4.936 4.320 0.001 0.000 0.297 5 A C -1.542 176.051 177.584 0.015 0.000 1.050 5 A CA -0.757 51.156 52.037 -0.207 0.000 0.694 5 A CB 1.850 20.721 19.000 -0.215 0.000 1.277 5 A HN 0.743 nan 8.150 nan 0.000 0.400 6 K N 1.317 121.742 120.400 0.042 0.000 2.482 6 K HA 0.842 5.162 4.320 0.001 0.000 0.257 6 K C -1.876 174.746 176.600 0.037 0.000 0.969 6 K CA -0.590 55.749 56.287 0.086 0.000 0.842 6 K CB 1.602 34.036 32.500 -0.110 0.000 1.359 6 K HN 0.522 nan 8.250 nan 0.000 0.441 7 I N 1.831 122.438 120.570 0.061 0.000 2.689 7 I HA 0.432 4.602 4.170 0.001 0.000 0.299 7 I C -1.218 174.895 176.117 -0.008 0.000 1.059 7 I CA -0.695 60.623 61.300 0.031 0.000 1.055 7 I CB 2.396 40.428 38.000 0.052 0.000 1.243 7 I HN 0.402 nan 8.210 nan 0.000 0.425 8 V N 3.414 123.325 119.914 -0.006 0.000 2.823 8 V HA 0.520 4.640 4.120 0.001 0.000 0.312 8 V C -0.437 175.682 176.094 0.042 0.000 1.072 8 V CA -0.405 61.907 62.300 0.020 0.000 0.937 8 V CB 1.854 33.700 31.823 0.040 0.000 1.013 8 V HN 0.855 nan 8.190 nan 0.000 0.430 9 D N 1.059 121.492 120.400 0.055 0.000 2.331 9 D HA 0.252 4.892 4.640 0.001 0.000 0.300 9 D C 1.102 177.432 176.300 0.050 0.000 1.090 9 D CA 0.888 54.912 54.000 0.040 0.000 0.905 9 D CB 0.753 41.564 40.800 0.017 0.000 1.600 9 D HN 0.754 nan 8.370 nan 0.000 0.511 10 G N -0.195 108.648 108.800 0.072 0.000 2.504 10 G HA2 0.425 4.385 3.960 0.001 0.000 0.257 10 G HA3 0.425 4.385 3.960 0.001 0.000 0.257 10 G C 0.792 175.735 174.900 0.072 0.000 1.451 10 G CA 0.224 45.365 45.100 0.068 0.000 1.059 10 G HN 0.219 nan 8.290 nan 0.000 0.550 11 A N -1.710 121.148 122.820 0.064 0.000 2.208 11 A HA 0.129 4.449 4.320 0.001 0.000 0.209 11 A C 2.278 179.918 177.584 0.093 0.000 1.161 11 A CA 1.086 53.160 52.037 0.061 0.000 0.782 11 A CB -0.793 18.227 19.000 0.034 0.000 0.816 11 A HN 0.537 nan 8.150 nan 0.000 0.477 12 C N -0.831 118.543 119.300 0.123 0.000 2.385 12 C HA -0.238 4.223 4.460 0.001 0.000 0.275 12 C C 2.463 177.533 174.990 0.133 0.000 1.199 12 C CA 1.370 60.487 59.018 0.166 0.000 1.782 12 C CB -1.672 26.234 27.740 0.276 0.000 2.068 12 C HN 0.748 nan 8.230 nan 0.000 0.471 13 L N 1.265 122.581 121.223 0.154 0.000 1.997 13 L HA -0.259 4.081 4.340 0.001 0.000 0.216 13 L C 2.420 179.374 176.870 0.139 0.000 1.074 13 L CA 2.589 57.527 54.840 0.162 0.000 0.763 13 L CB -0.577 41.551 42.059 0.114 0.000 0.890 13 L HN 0.482 nan 8.230 nan 0.000 0.434 14 N N -1.076 117.680 118.700 0.093 0.000 2.142 14 N HA -0.296 4.445 4.740 0.001 0.000 0.186 14 N C 2.035 177.587 175.510 0.071 0.000 1.023 14 N CA 1.643 54.730 53.050 0.062 0.000 0.852 14 N CB -0.323 38.191 38.487 0.045 0.000 0.998 14 N HN 0.488 nan 8.380 nan 0.000 0.424 15 H N -1.879 117.161 119.070 -0.050 0.000 2.457 15 H HA -0.164 4.392 4.556 0.000 0.000 0.297 15 H C 1.368 176.596 175.328 -0.167 0.000 1.092 15 H CA 1.207 57.183 56.048 -0.119 0.000 1.309 15 H CB -0.095 29.569 29.762 -0.163 0.000 1.382 15 H HN 0.341 nan 8.280 nan 0.000 0.535 16 F N 0.870 120.601 119.950 -0.366 0.000 2.234 16 F HA -0.065 4.462 4.527 0.001 0.000 0.296 16 F C 2.374 178.072 175.800 -0.171 0.000 1.089 16 F CA 1.273 59.048 58.000 -0.374 0.000 1.343 16 F CB -0.451 38.440 39.000 -0.180 0.000 1.040 16 F HN -0.011 nan 8.300 nan 0.000 0.498 17 T N 1.316 115.803 114.554 -0.111 0.000 2.737 17 T HA -0.182 4.168 4.350 0.001 0.000 0.265 17 T C 1.851 176.442 174.700 -0.181 0.000 1.038 17 T CA 1.831 63.836 62.100 -0.158 0.000 1.144 17 T CB -0.246 68.597 68.868 -0.040 0.000 0.866 17 T HN 0.342 nan 8.240 nan 0.000 0.434 18 R N 0.884 121.316 120.500 -0.114 0.000 2.280 18 R HA 0.112 4.452 4.340 0.001 0.000 0.207 18 R C 1.771 177.998 176.300 -0.121 0.000 1.043 18 R CA 0.596 56.642 56.100 -0.090 0.000 1.006 18 R CB -0.430 29.852 30.300 -0.030 0.000 0.885 18 R HN 0.286 nan 8.270 nan 0.000 0.467 19 I N 1.734 122.184 120.570 -0.200 0.000 2.286 19 I HA -0.169 4.002 4.170 0.001 0.000 0.245 19 I C 2.586 178.552 176.117 -0.252 0.000 1.104 19 I CA 1.587 62.753 61.300 -0.224 0.000 1.397 19 I CB -1.282 36.539 38.000 -0.297 0.000 1.072 19 I HN 0.335 nan 8.210 nan 0.000 0.417 20 S N 2.053 117.536 115.700 -0.361 0.000 2.383 20 S HA -0.137 4.334 4.470 0.001 0.000 0.227 20 S C 1.562 176.057 174.600 -0.175 0.000 1.026 20 S CA 1.143 59.157 58.200 -0.310 0.000 0.981 20 S CB -0.680 62.277 63.200 -0.405 0.000 0.818 20 S HN 0.517 nan 8.310 nan 0.000 0.472 21 N N 1.043 119.653 118.700 -0.150 0.000 2.331 21 N HA -0.026 4.715 4.740 0.001 0.000 0.180 21 N C 1.600 177.058 175.510 -0.088 0.000 1.019 21 N CA 1.011 54.001 53.050 -0.100 0.000 0.881 21 N CB -0.390 38.047 38.487 -0.084 0.000 0.972 21 N HN 0.403 nan 8.380 nan 0.000 0.435 22 M N 0.475 120.017 119.600 -0.097 0.000 2.549 22 M HA 0.050 4.530 4.480 0.001 0.000 0.260 22 M C 1.242 177.509 176.300 -0.055 0.000 1.076 22 M CA 0.788 56.041 55.300 -0.078 0.000 1.090 22 M CB 0.185 32.742 32.600 -0.072 0.000 1.418 22 M HN 0.053 nan 8.290 nan 0.000 0.486 23 I N -1.530 119.002 120.570 -0.063 0.000 2.947 23 I HA 0.123 4.293 4.170 0.001 0.000 0.263 23 I C 2.286 178.394 176.117 -0.014 0.000 1.130 23 I CA 0.881 62.164 61.300 -0.029 0.000 1.448 23 I CB -1.645 36.324 38.000 -0.052 0.000 1.222 23 I HN 0.139 nan 8.210 nan 0.000 0.453 24 A N 0.635 123.433 122.820 -0.037 0.000 2.024 24 A HA -0.225 4.096 4.320 0.001 0.000 0.220 24 A C 2.271 179.846 177.584 -0.014 0.000 1.164 24 A CA 1.686 53.708 52.037 -0.025 0.000 0.643 24 A CB -0.509 18.468 19.000 -0.039 0.000 0.806 24 A HN 0.342 nan 8.150 nan 0.000 0.451 25 K N -0.951 119.435 120.400 -0.024 0.000 2.393 25 K HA 0.139 4.460 4.320 0.001 0.000 0.193 25 K C 0.782 177.373 176.600 -0.016 0.000 1.026 25 K CA 0.686 56.955 56.287 -0.030 0.000 1.064 25 K CB 0.056 32.522 32.500 -0.056 0.000 0.833 25 K HN 0.553 nan 8.250 nan 0.000 0.521 26 L N -4.139 117.095 121.223 0.019 0.000 3.259 26 L HA 0.551 4.892 4.340 0.001 0.000 0.292 26 L C -0.435 176.518 176.870 0.138 0.000 1.219 26 L CA -0.526 54.359 54.840 0.075 0.000 1.035 26 L CB 1.308 43.414 42.059 0.078 0.000 1.424 26 L HN -0.147 nan 8.230 nan 0.000 0.603 27 A N -0.074 122.799 122.820 0.088 0.000 2.512 27 A HA 0.572 4.892 4.320 0.001 0.000 0.294 27 A C 0.131 177.746 177.584 0.051 0.000 1.054 27 A CA -0.371 51.718 52.037 0.087 0.000 0.756 27 A CB 1.424 20.484 19.000 0.101 0.000 1.293 27 A HN -0.002 nan 8.150 nan 0.000 0.395 28 K N 0.730 121.158 120.400 0.046 0.000 2.186 28 K HA 0.120 4.441 4.320 0.001 0.000 0.202 28 K C 0.474 177.091 176.600 0.028 0.000 1.052 28 K CA 2.045 58.350 56.287 0.031 0.000 0.965 28 K CB 0.383 32.900 32.500 0.029 0.000 0.746 28 K HN 0.675 nan 8.250 nan 0.000 0.457 29 T N 0.456 115.033 114.554 0.038 0.000 3.732 29 T HA 0.181 4.532 4.350 0.001 0.000 0.234 29 T C 0.047 174.778 174.700 0.051 0.000 1.146 29 T CA -0.534 61.589 62.100 0.037 0.000 1.454 29 T CB -1.050 67.840 68.868 0.037 0.000 0.910 29 T HN 0.342 nan 8.240 nan 0.000 0.640 30 C N 1.146 120.476 119.300 0.051 0.000 2.796 30 C HA 0.490 4.950 4.460 0.001 0.000 0.394 30 C C 0.548 175.584 174.990 0.076 0.000 1.276 30 C CA -0.097 58.960 59.018 0.065 0.000 2.038 30 C CB -0.640 27.133 27.740 0.055 0.000 2.709 30 C HN 0.563 nan 8.230 nan 0.000 0.709 31 T N 3.106 117.719 114.554 0.099 0.000 2.812 31 T HA 0.547 4.897 4.350 0.001 0.000 0.282 31 T C -0.557 174.229 174.700 0.144 0.000 0.990 31 T CA -0.204 61.970 62.100 0.123 0.000 0.960 31 T CB 1.165 70.121 68.868 0.146 0.000 0.948 31 T HN 0.827 nan 8.240 nan 0.000 0.438 32 L N 3.735 125.044 121.223 0.142 0.000 2.307 32 L HA 0.652 4.992 4.340 0.001 0.000 0.284 32 L C -0.275 176.712 176.870 0.195 0.000 1.023 32 L CA -0.564 54.368 54.840 0.152 0.000 0.810 32 L CB 0.840 42.961 42.059 0.103 0.000 1.231 32 L HN 0.485 nan 8.230 nan 0.000 0.423 33 R N 5.567 126.213 120.500 0.244 0.000 2.275 33 R HA 0.448 4.788 4.340 0.001 0.000 0.326 33 R C -1.021 175.327 176.300 0.081 0.000 0.973 33 R CA -0.774 55.488 56.100 0.271 0.000 0.854 33 R CB 0.830 31.457 30.300 0.544 0.000 1.156 33 R HN 0.579 nan 8.270 nan 0.000 0.487 34 I N 1.177 121.782 120.570 0.059 0.000 2.588 34 I HA 0.096 4.267 4.170 0.001 0.000 0.283 34 I C 0.996 177.134 176.117 0.035 0.000 1.119 34 I CA 0.523 61.835 61.300 0.019 0.000 1.419 34 I CB 1.181 39.203 38.000 0.037 0.000 1.394 34 I HN 0.459 nan 8.210 nan 0.000 0.562 35 S N 5.942 121.641 115.700 -0.002 0.000 3.255 35 S HA 0.673 5.143 4.470 0.001 0.000 0.305 35 S C -2.526 172.054 174.600 -0.033 0.000 1.067 35 S CA -1.256 56.960 58.200 0.028 0.000 0.966 35 S CB 1.024 64.260 63.200 0.060 0.000 1.366 35 S HN 0.490 nan 8.310 nan 0.000 0.717 36 P HA 0.220 nan 4.420 nan 0.000 0.318 36 P C -0.091 177.114 177.300 -0.158 0.000 1.309 36 P CA -0.006 63.041 63.100 -0.089 0.000 0.736 36 P CB 0.122 31.798 31.700 -0.041 0.000 1.440 37 D N -0.929 119.349 120.400 -0.203 0.000 2.389 37 D HA -0.131 4.510 4.640 0.001 0.000 0.221 37 D C 0.993 177.175 176.300 -0.197 0.000 0.974 37 D CA 1.012 54.805 54.000 -0.345 0.000 0.923 37 D CB 0.122 40.764 40.800 -0.264 0.000 0.892 37 D HN 0.454 nan 8.370 nan 0.000 0.518 38 K N -0.750 119.603 120.400 -0.078 0.000 2.619 38 K HA 0.251 4.571 4.320 0.001 0.000 0.201 38 K C -0.493 176.061 176.600 -0.077 0.000 1.090 38 K CA -0.399 55.865 56.287 -0.040 0.000 1.063 38 K CB 0.401 32.900 32.500 -0.001 0.000 0.810 38 K HN -0.140 nan 8.250 nan 0.000 0.506 39 L N 1.495 122.642 121.223 -0.125 0.000 2.372 39 L HA 0.413 4.754 4.340 0.001 0.000 0.274 39 L C -1.258 175.274 176.870 -0.564 0.000 0.988 39 L CA -0.583 54.036 54.840 -0.369 0.000 0.833 39 L CB 1.837 43.721 42.059 -0.292 0.000 1.236 39 L HN 0.179 nan 8.230 nan 0.000 0.410 40 N N 3.133 121.404 118.700 -0.716 0.000 2.690 40 N HA 0.557 5.298 4.740 0.001 0.000 0.255 40 N C -1.483 173.744 175.510 -0.472 0.000 1.195 40 N CA -0.374 52.383 53.050 -0.489 0.000 0.790 40 N CB 0.608 38.944 38.487 -0.251 0.000 1.216 40 N HN 0.316 nan 8.380 nan 0.000 0.528 41 F N 0.970 120.909 119.950 -0.018 0.000 2.556 41 F HA 0.680 5.208 4.527 0.000 0.000 0.327 41 F C 0.010 175.782 175.800 -0.047 0.000 1.059 41 F CA -1.244 56.688 58.000 -0.113 0.000 0.953 41 F CB 1.371 40.233 39.000 -0.230 0.000 1.227 41 F HN -0.060 nan 8.300 nan 0.000 0.478 42 I N 3.147 123.797 120.570 0.135 0.000 2.436 42 I HA 0.358 4.529 4.170 0.001 0.000 0.289 42 I C -1.177 175.002 176.117 0.104 0.000 1.010 42 I CA -0.662 60.699 61.300 0.101 0.000 1.098 42 I CB 1.789 39.816 38.000 0.044 0.000 1.266 42 I HN 0.371 nan 8.210 nan 0.000 0.434 43 L N 5.838 127.136 121.223 0.125 0.000 2.381 43 L HA 0.477 4.818 4.340 0.001 0.000 0.268 43 L C -1.133 175.795 176.870 0.097 0.000 0.997 43 L CA -0.513 54.401 54.840 0.123 0.000 0.818 43 L CB 1.938 44.072 42.059 0.125 0.000 1.310 43 L HN 0.649 nan 8.230 nan 0.000 0.416 44 C N 3.292 122.638 119.300 0.078 0.000 2.356 44 C HA 0.743 5.203 4.460 0.001 0.000 0.324 44 C C -0.923 174.089 174.990 0.036 0.000 1.167 44 C CA -0.191 58.865 59.018 0.063 0.000 1.420 44 C CB -0.150 27.631 27.740 0.067 0.000 2.036 44 C HN 0.865 nan 8.230 nan 0.000 0.435 45 D N 3.949 124.381 120.400 0.054 0.000 2.508 45 D HA 0.152 4.792 4.640 0.001 0.000 0.162 45 D C -0.964 175.402 176.300 0.111 0.000 1.175 45 D CA 0.024 54.053 54.000 0.048 0.000 1.295 45 D CB 0.221 41.018 40.800 -0.004 0.000 1.603 45 D HN 0.794 nan 8.370 nan 0.000 0.645 46 K N 3.357 123.821 120.400 0.108 0.000 2.507 46 K HA 0.623 4.943 4.320 0.001 0.000 0.253 46 K C 0.229 176.897 176.600 0.114 0.000 0.969 46 K CA -0.754 55.617 56.287 0.140 0.000 0.908 46 K CB 1.688 34.247 32.500 0.098 0.000 1.127 46 K HN 0.117 nan 8.250 nan 0.000 0.437 47 L N 2.499 123.816 121.223 0.156 0.000 7.212 47 L HA -0.411 3.929 4.340 0.001 0.000 0.055 47 L C 0.795 177.708 176.870 0.072 0.000 1.466 47 L CA 2.675 57.582 54.840 0.112 0.000 1.613 47 L CB -1.403 40.702 42.059 0.077 0.000 2.769 47 L HN 1.443 nan 8.230 nan 0.000 1.110 48 A N -0.715 122.134 122.820 0.049 0.000 2.899 48 A HA -0.197 4.123 4.320 0.001 0.000 0.257 48 A C 0.817 178.412 177.584 0.019 0.000 1.335 48 A CA 2.329 54.386 52.037 0.033 0.000 0.924 48 A CB -2.379 16.642 19.000 0.035 0.000 1.105 48 A HN 2.483 nan 8.150 nan 0.000 0.765 49 N N -3.184 115.526 118.700 0.016 0.000 1.279 49 N HA -0.287 4.453 4.740 0.001 0.000 0.104 49 N C 1.390 176.885 175.510 -0.026 0.000 0.824 49 N CA 2.292 55.337 53.050 -0.007 0.000 0.843 49 N CB -1.471 37.008 38.487 -0.012 0.000 0.916 49 N HN 1.752 nan 8.380 nan 0.000 0.671 50 G N -0.368 108.403 108.800 -0.048 0.000 2.505 50 G HA2 0.123 4.084 3.960 0.001 0.000 0.220 50 G HA3 0.123 4.084 3.960 0.001 0.000 0.220 50 G C 1.406 176.274 174.900 -0.054 0.000 1.145 50 G CA 2.773 47.829 45.100 -0.073 0.000 0.761 50 G HN 1.971 nan 8.290 nan 0.000 0.571 51 G N -0.896 107.888 108.800 -0.027 0.000 2.225 51 G HA2 0.062 4.023 3.960 0.001 0.000 0.264 51 G HA3 0.062 4.023 3.960 0.001 0.000 0.264 51 G C 0.915 175.800 174.900 -0.025 0.000 1.060 51 G CA 1.043 46.139 45.100 -0.008 0.000 0.833 51 G HN 2.188 nan 8.290 nan 0.000 0.498 52 V N -5.052 114.838 119.914 -0.040 0.000 0.691 52 V HA -0.012 4.108 4.120 0.001 0.000 0.092 52 V C 0.543 176.562 176.094 -0.126 0.000 0.768 52 V CA 1.506 63.750 62.300 -0.093 0.000 3.097 52 V CB -1.225 30.490 31.823 -0.180 0.000 0.181 52 V HN 2.694 nan 8.190 nan 0.000 0.062 53 S N 0.061 115.652 115.700 -0.182 0.000 2.616 53 S HA 0.653 5.123 4.470 0.001 0.000 0.276 53 S C -0.976 173.594 174.600 -0.049 0.000 1.159 53 S CA 0.087 58.213 58.200 -0.123 0.000 1.000 53 S CB 1.348 64.413 63.200 -0.224 0.000 1.117 53 S HN 1.927 nan 8.310 nan 0.000 0.464 54 M N 4.052 123.665 119.600 0.021 0.000 2.227 54 M HA 0.635 5.115 4.480 0.001 0.000 0.335 54 M C -2.132 174.336 176.300 0.280 0.000 1.053 54 M CA -0.374 55.033 55.300 0.178 0.000 0.973 54 M CB 1.359 34.088 32.600 0.215 0.000 1.623 54 M HN 0.968 nan 8.290 nan 0.000 0.434 55 W N 6.854 128.251 121.300 0.161 0.000 2.656 55 W HA 0.600 5.260 4.660 0.001 0.000 0.327 55 W C -1.928 174.700 176.519 0.181 0.000 1.041 55 W CA -0.616 56.806 57.345 0.128 0.000 1.229 55 W CB 1.416 30.927 29.460 0.084 0.000 1.397 55 W HN 0.791 nan 8.180 nan 0.000 0.479 56 C N 7.415 126.415 119.300 -0.499 0.000 2.949 56 C HA 0.400 4.861 4.460 0.001 0.000 0.306 56 C C -0.517 174.136 174.990 -0.562 0.000 1.045 56 C CA -0.527 58.219 59.018 -0.454 0.000 1.414 56 C CB -0.387 27.282 27.740 -0.117 0.000 1.854 56 C HN 0.769 nan 8.230 nan 0.000 0.487 57 E N 4.001 123.663 120.200 -0.898 0.000 2.289 57 E HA 0.600 4.950 4.350 0.001 0.000 0.278 57 E C -0.872 175.635 176.600 -0.154 0.000 1.032 57 E CA -0.379 55.822 56.400 -0.332 0.000 0.854 57 E CB 0.748 30.347 29.700 -0.167 0.000 1.046 57 E HN 0.771 nan 8.360 nan 0.000 0.409 58 L N 1.253 122.421 121.223 -0.091 0.000 2.438 58 L HA 0.550 4.890 4.340 0.001 0.000 0.270 58 L C -0.827 176.053 176.870 0.017 0.000 0.972 58 L CA -0.823 54.017 54.840 0.000 0.000 0.831 58 L CB 1.903 43.974 42.059 0.021 0.000 1.273 58 L HN 0.326 nan 8.230 nan 0.000 0.405 59 E N 1.967 122.209 120.200 0.071 0.000 2.313 59 E HA 0.178 4.529 4.350 0.001 0.000 0.276 59 E C -0.101 176.500 176.600 0.000 0.000 1.031 59 E CA -0.209 56.205 56.400 0.023 0.000 0.857 59 E CB 1.592 31.332 29.700 0.067 0.000 1.040 59 E HN 0.707 nan 8.360 nan 0.000 0.408 60 Q N 1.888 121.536 119.800 -0.254 0.000 2.389 60 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 60 Q C 1.577 177.331 176.000 -0.409 0.000 0.944 60 Q CA 0.701 56.069 55.803 -0.726 0.000 0.908 60 Q CB 0.081 28.108 28.738 -1.186 0.000 1.002 60 Q HN 0.637 nan 8.270 nan 0.000 0.493 61 E N 1.715 121.868 120.200 -0.078 0.000 2.217 61 E HA -0.354 3.997 4.350 0.001 0.000 0.219 61 E C 1.254 178.045 176.600 0.319 0.000 1.070 61 E CA 2.262 58.770 56.400 0.180 0.000 0.889 61 E CB -0.556 29.221 29.700 0.128 0.000 0.768 61 E HN 0.578 nan 8.360 nan 0.000 0.465 62 N N 0.393 119.233 118.700 0.234 0.000 2.436 62 N HA -0.046 4.694 4.740 0.001 0.000 0.178 62 N C 0.678 176.351 175.510 0.271 0.000 1.026 62 N CA 0.565 53.759 53.050 0.241 0.000 0.880 62 N CB -0.126 38.506 38.487 0.241 0.000 1.061 62 N HN 0.388 nan 8.380 nan 0.000 0.434 63 F N 1.158 121.199 119.950 0.152 0.000 2.441 63 F HA 0.611 5.139 4.527 0.001 0.000 0.337 63 F C -1.030 174.854 175.800 0.140 0.000 1.182 63 F CA -1.573 56.483 58.000 0.092 0.000 1.279 63 F CB -0.268 38.752 39.000 0.034 0.000 1.614 63 F HN 0.001 nan 8.300 nan 0.000 0.574 64 F N 0.483 120.312 119.950 -0.202 0.000 2.740 64 F HA 0.407 4.934 4.527 0.000 0.000 0.312 64 F C -0.791 174.962 175.800 -0.078 0.000 1.121 64 F CA -1.244 56.626 58.000 -0.217 0.000 0.977 64 F CB 0.312 39.091 39.000 -0.369 0.000 1.265 64 F HN -0.070 nan 8.300 nan 0.000 0.443 65 N N 1.047 119.534 118.700 -0.355 0.000 2.245 65 N HA 0.094 4.834 4.740 0.001 0.000 0.185 65 N C -0.629 174.549 175.510 -0.554 0.000 1.036 65 N CA 0.865 53.656 53.050 -0.432 0.000 0.857 65 N CB 0.022 38.409 38.487 -0.167 0.000 1.015 65 N HN 0.686 nan 8.380 nan 0.000 0.436 66 E N -0.264 119.860 120.200 -0.126 0.000 2.272 66 E HA 0.382 4.733 4.350 0.001 0.000 0.269 66 E C -1.394 175.540 176.600 0.557 0.000 0.877 66 E CA -0.629 55.859 56.400 0.147 0.000 0.755 66 E CB 2.740 32.479 29.700 0.066 0.000 1.192 66 E HN 0.144 nan 8.360 nan 0.000 0.422 67 F N 1.534 121.745 119.950 0.436 0.000 3.102 67 F HA 0.262 4.789 4.527 0.001 0.000 0.359 67 F C -1.500 174.241 175.800 -0.100 0.000 1.243 67 F CA -0.343 57.680 58.000 0.038 0.000 1.215 67 F CB 0.785 39.655 39.000 -0.216 0.000 1.549 67 F HN 0.244 nan 8.300 nan 0.000 0.657 68 Q N 4.244 123.834 119.800 -0.350 0.000 2.306 68 Q HA 0.791 5.131 4.340 0.001 0.000 0.269 68 Q C -1.491 174.282 176.000 -0.379 0.000 1.053 68 Q CA -1.537 54.034 55.803 -0.387 0.000 0.879 68 Q CB 2.890 31.532 28.738 -0.161 0.000 1.344 68 Q HN 0.820 nan 8.270 nan 0.000 0.464 69 M N 1.645 121.071 119.600 -0.290 0.000 2.307 69 M HA 0.299 4.779 4.480 0.001 0.000 0.279 69 M C -2.312 173.913 176.300 -0.125 0.000 1.080 69 M CA -0.010 55.155 55.300 -0.225 0.000 0.964 69 M CB 2.077 34.505 32.600 -0.287 0.000 1.825 69 M HN 0.550 nan 8.290 nan 0.000 0.489 70 E N 3.174 123.329 120.200 -0.075 0.000 3.538 70 E HA 0.490 4.840 4.350 0.001 0.000 0.363 70 E C -2.091 174.512 176.600 0.005 0.000 1.052 70 E CA 0.061 56.444 56.400 -0.028 0.000 0.848 70 E CB 0.607 30.300 29.700 -0.011 0.000 1.255 70 E HN 1.032 nan 8.360 nan 0.000 0.483 71 G N 1.247 110.044 108.800 -0.004 0.000 2.481 71 G HA2 0.439 4.399 3.960 0.001 0.000 0.315 71 G HA3 0.439 4.399 3.960 0.001 0.000 0.315 71 G C 0.132 175.032 174.900 0.001 0.000 1.231 71 G CA -0.550 44.553 45.100 0.006 0.000 0.968 71 G HN 0.241 nan 8.290 nan 0.000 0.482 72 V N 2.056 121.975 119.914 0.008 0.000 3.199 72 V HA -0.028 4.092 4.120 0.001 0.000 0.327 72 V C 1.213 177.302 176.094 -0.009 0.000 1.237 72 V CA 0.574 62.875 62.300 0.001 0.000 1.415 72 V CB -1.839 29.985 31.823 0.003 0.000 1.084 72 V HN 0.719 nan 8.190 nan 0.000 0.416 73 S N 1.293 116.983 115.700 -0.017 0.000 2.533 73 S HA 0.518 4.988 4.470 0.001 0.000 0.282 73 S C 0.443 175.039 174.600 -0.006 0.000 1.304 73 S CA -0.221 57.961 58.200 -0.030 0.000 1.063 73 S CB 1.236 64.409 63.200 -0.045 0.000 0.881 73 S HN 0.675 nan 8.310 nan 0.000 0.493 74 A N 3.342 126.163 122.820 0.002 0.000 2.484 74 A HA 0.389 4.709 4.320 0.001 0.000 0.268 74 A C 1.058 178.662 177.584 0.033 0.000 1.114 74 A CA -0.392 51.657 52.037 0.020 0.000 0.780 74 A CB -0.577 18.440 19.000 0.030 0.000 1.061 74 A HN 0.996 nan 8.150 nan 0.000 0.505 75 E N -0.268 119.949 120.200 0.028 0.000 3.673 75 E HA -0.226 4.124 4.350 0.001 0.000 0.309 75 E C -0.145 176.478 176.600 0.039 0.000 0.819 75 E CA 1.646 58.066 56.400 0.033 0.000 1.111 75 E CB -2.094 27.630 29.700 0.039 0.000 1.561 75 E HN 0.890 nan 8.360 nan 0.000 0.450 76 N N -1.238 117.485 118.700 0.038 0.000 3.261 76 N HA 0.321 5.061 4.740 0.001 0.000 0.248 76 N C -0.540 174.988 175.510 0.030 0.000 1.498 76 N CA -0.379 52.699 53.050 0.046 0.000 0.884 76 N CB 0.538 39.072 38.487 0.078 0.000 1.428 76 N HN -0.080 nan 8.380 nan 0.000 0.517 77 N N -0.276 118.444 118.700 0.034 0.000 2.159 77 N HA 0.188 4.929 4.740 0.001 0.000 0.217 77 N C -1.190 174.331 175.510 0.019 0.000 1.223 77 N CA 0.232 53.290 53.050 0.014 0.000 0.896 77 N CB 0.540 39.029 38.487 0.002 0.000 1.064 77 N HN 0.512 nan 8.380 nan 0.000 0.518 78 E N 0.847 121.084 120.200 0.063 0.000 2.289 78 E HA 0.215 4.565 4.350 0.001 0.000 0.278 78 E C -0.297 176.345 176.600 0.070 0.000 1.032 78 E CA -0.387 56.075 56.400 0.105 0.000 0.854 78 E CB 1.500 31.317 29.700 0.196 0.000 1.046 78 E HN 0.170 nan 8.360 nan 0.000 0.409 79 I N 1.131 121.720 120.570 0.032 0.000 2.498 79 I HA 0.308 4.478 4.170 0.001 0.000 0.290 79 I C -1.325 174.786 176.117 -0.009 0.000 1.032 79 I CA -1.169 60.049 61.300 -0.137 0.000 1.073 79 I CB 0.651 38.563 38.000 -0.147 0.000 1.251 79 I HN 0.316 nan 8.210 nan 0.000 0.426 80 Y N 6.494 126.854 120.300 0.100 0.000 2.387 80 Y HA 0.866 5.416 4.550 0.000 0.000 0.330 80 Y C -0.692 175.260 175.900 0.087 0.000 1.133 80 Y CA -1.440 56.729 58.100 0.115 0.000 1.152 80 Y CB 1.071 39.612 38.460 0.136 0.000 1.215 80 Y HN 0.683 nan 8.280 nan 0.000 0.466 81 L N -0.411 120.942 121.223 0.217 0.000 2.592 81 L HA 0.634 4.974 4.340 0.001 0.000 0.258 81 L C -1.247 175.696 176.870 0.121 0.000 0.926 81 L CA -1.418 53.500 54.840 0.131 0.000 0.885 81 L CB 2.053 44.150 42.059 0.065 0.000 1.380 81 L HN 0.810 nan 8.230 nan 0.000 0.415 82 E N 2.948 123.203 120.200 0.091 0.000 2.266 82 E HA 0.845 5.196 4.350 0.001 0.000 0.268 82 E C -1.468 175.154 176.600 0.037 0.000 0.879 82 E CA -0.980 55.466 56.400 0.077 0.000 0.762 82 E CB 2.519 32.274 29.700 0.092 0.000 1.199 82 E HN 0.723 nan 8.360 nan 0.000 0.422 83 L N -0.584 120.658 121.223 0.032 0.000 2.341 83 L HA 0.610 4.951 4.340 0.001 0.000 0.254 83 L C -0.001 176.873 176.870 0.007 0.000 1.040 83 L CA -1.109 53.736 54.840 0.007 0.000 0.837 83 L CB 1.406 43.467 42.059 0.003 0.000 1.425 83 L HN 0.581 nan 8.230 nan 0.000 0.414 84 T N -1.836 112.714 114.554 -0.007 0.000 2.779 84 T HA 0.223 4.573 4.350 0.001 0.000 0.296 84 T C 0.966 175.663 174.700 -0.004 0.000 0.938 84 T CA 0.273 62.370 62.100 -0.003 0.000 1.119 84 T CB 0.571 69.433 68.868 -0.010 0.000 0.891 84 T HN 0.637 nan 8.240 nan 0.000 0.526 85 S N 3.198 118.899 115.700 0.001 0.000 2.400 85 S HA -0.113 4.358 4.470 0.001 0.000 0.232 85 S C 1.974 176.562 174.600 -0.020 0.000 1.025 85 S CA 0.972 59.168 58.200 -0.008 0.000 0.993 85 S CB -0.289 62.910 63.200 -0.002 0.000 0.808 85 S HN 0.817 nan 8.310 nan 0.000 0.478 86 E N 1.769 121.960 120.200 -0.015 0.000 2.026 86 E HA -0.193 4.157 4.350 0.001 0.000 0.206 86 E C 1.777 178.364 176.600 -0.020 0.000 1.028 86 E CA 1.332 57.721 56.400 -0.018 0.000 0.845 86 E CB -0.736 28.957 29.700 -0.011 0.000 0.772 86 E HN 0.482 nan 8.360 nan 0.000 0.462 87 N N 0.945 119.636 118.700 -0.014 0.000 2.322 87 N HA -0.177 4.563 4.740 0.001 0.000 0.189 87 N C 1.761 177.267 175.510 -0.008 0.000 1.012 87 N CA 0.622 53.667 53.050 -0.008 0.000 0.880 87 N CB -0.314 38.167 38.487 -0.009 0.000 0.967 87 N HN 0.153 nan 8.380 nan 0.000 0.439 88 L N 0.800 122.012 121.223 -0.020 0.000 2.049 88 L HA -0.019 4.321 4.340 0.001 0.000 0.203 88 L C 1.977 178.816 176.870 -0.051 0.000 1.074 88 L CA 1.236 56.059 54.840 -0.029 0.000 0.749 88 L CB -0.930 41.098 42.059 -0.052 0.000 0.907 88 L HN 0.121 nan 8.230 nan 0.000 0.439 89 S N -0.249 115.412 115.700 -0.065 0.000 2.343 89 S HA -0.202 4.268 4.470 0.001 0.000 0.219 89 S C 1.946 176.518 174.600 -0.046 0.000 1.033 89 S CA 0.926 59.081 58.200 -0.075 0.000 1.014 89 S CB -0.493 62.664 63.200 -0.071 0.000 0.915 89 S HN 0.327 nan 8.310 nan 0.000 0.435 90 R N 1.820 122.303 120.500 -0.030 0.000 2.115 90 R HA -0.197 4.143 4.340 0.001 0.000 0.239 90 R C 2.466 178.759 176.300 -0.011 0.000 1.133 90 R CA 1.845 57.934 56.100 -0.017 0.000 0.935 90 R CB -0.967 29.328 30.300 -0.009 0.000 0.853 90 R HN 0.425 nan 8.270 nan 0.000 0.433 91 A N 0.869 123.687 122.820 -0.003 0.000 2.042 91 A HA -0.178 4.143 4.320 0.001 0.000 0.222 91 A C 2.267 179.855 177.584 0.007 0.000 1.167 91 A CA 1.478 53.520 52.037 0.008 0.000 0.649 91 A CB -0.425 18.588 19.000 0.021 0.000 0.809 91 A HN 0.423 nan 8.150 nan 0.000 0.457 92 L N -1.155 120.063 121.223 -0.009 0.000 2.202 92 L HA -0.047 4.294 4.340 0.001 0.000 0.205 92 L C 1.878 178.742 176.870 -0.009 0.000 1.083 92 L CA 1.322 56.157 54.840 -0.007 0.000 0.790 92 L CB -0.165 41.861 42.059 -0.055 0.000 0.942 92 L HN 0.509 nan 8.230 nan 0.000 0.452 93 K N -0.261 120.127 120.400 -0.021 0.000 2.630 93 K HA 0.023 4.343 4.320 0.001 0.000 0.204 93 K C 0.362 176.957 176.600 -0.009 0.000 1.024 93 K CA 0.496 56.772 56.287 -0.018 0.000 1.157 93 K CB -0.670 31.814 32.500 -0.027 0.000 0.899 93 K HN 0.115 nan 8.250 nan 0.000 0.501 94 T N -3.574 110.978 114.554 -0.003 0.000 3.533 94 T HA 0.647 4.998 4.350 0.001 0.000 0.275 94 T C 0.585 175.285 174.700 0.001 0.000 1.000 94 T CA -0.279 61.820 62.100 -0.002 0.000 1.015 94 T CB 0.935 69.801 68.868 -0.003 0.000 1.153 94 T HN 0.199 nan 8.240 nan 0.000 0.504 95 A N 1.245 124.069 122.820 0.008 0.000 2.680 95 A HA 0.193 4.513 4.320 0.001 0.000 0.183 95 A C 1.785 179.383 177.584 0.024 0.000 1.506 95 A CA 0.278 52.325 52.037 0.016 0.000 1.119 95 A CB -0.035 18.981 19.000 0.027 0.000 1.424 95 A HN 0.464 nan 8.150 nan 0.000 0.540 96 Q N 0.172 119.984 119.800 0.020 0.000 2.368 96 Q HA -0.090 4.250 4.340 0.001 0.000 0.210 96 Q C 0.462 176.472 176.000 0.016 0.000 0.982 96 Q CA 1.299 57.114 55.803 0.021 0.000 0.884 96 Q CB -0.473 28.271 28.738 0.010 0.000 0.933 96 Q HN 0.403 nan 8.270 nan 0.000 0.460 97 N N 1.186 119.893 118.700 0.012 0.000 2.555 97 N HA 0.319 5.059 4.740 0.001 0.000 0.244 97 N C -0.369 175.147 175.510 0.011 0.000 1.114 97 N CA 0.920 53.976 53.050 0.009 0.000 0.963 97 N CB 0.439 38.928 38.487 0.004 0.000 1.276 97 N HN 0.466 nan 8.380 nan 0.000 0.510 98 A N 2.964 125.792 122.820 0.014 0.000 6.225 98 A HA -0.275 4.045 4.320 0.001 0.000 0.246 98 A C 1.383 178.977 177.584 0.016 0.000 2.218 98 A CA 0.620 52.666 52.037 0.014 0.000 0.703 98 A CB -0.702 18.304 19.000 0.009 0.000 0.991 98 A HN 0.654 nan 8.150 nan 0.000 0.360 99 R N -1.159 119.349 120.500 0.012 0.000 2.386 99 R HA -0.134 4.206 4.340 0.001 0.000 0.194 99 R C 1.203 177.514 176.300 0.017 0.000 1.052 99 R CA 3.321 59.429 56.100 0.013 0.000 0.564 99 R CB -1.962 28.344 30.300 0.009 0.000 0.826 99 R HN 2.435 nan 8.270 nan 0.000 0.304 100 A N -0.197 122.632 122.820 0.014 0.000 2.552 100 A HA 0.714 5.034 4.320 0.001 0.000 0.288 100 A C -1.412 176.183 177.584 0.017 0.000 1.193 100 A CA -0.468 51.580 52.037 0.019 0.000 0.713 100 A CB 1.743 20.753 19.000 0.017 0.000 1.305 100 A HN 0.394 nan 8.150 nan 0.000 0.424 101 L N -2.540 118.696 121.223 0.022 0.000 2.795 101 L HA 0.697 5.037 4.340 0.001 0.000 0.260 101 L C -1.224 175.661 176.870 0.025 0.000 0.935 101 L CA -0.764 54.088 54.840 0.021 0.000 0.985 101 L CB 0.754 42.835 42.059 0.037 0.000 1.433 101 L HN 0.375 nan 8.230 nan 0.000 0.447 102 K N 3.573 123.993 120.400 0.033 0.000 2.174 102 K HA 0.825 5.145 4.320 0.001 0.000 0.275 102 K C -0.490 176.140 176.600 0.051 0.000 1.015 102 K CA -0.192 56.124 56.287 0.048 0.000 0.933 102 K CB 1.607 34.155 32.500 0.080 0.000 1.025 102 K HN 0.819 nan 8.250 nan 0.000 0.463 103 I N -0.234 120.354 120.570 0.030 0.000 2.499 103 I HA 0.556 4.726 4.170 0.001 0.000 0.288 103 I C -1.314 174.809 176.117 0.009 0.000 1.048 103 I CA -0.255 61.064 61.300 0.031 0.000 1.062 103 I CB 1.517 39.524 38.000 0.012 0.000 1.238 103 I HN 0.671 nan 8.210 nan 0.000 0.426 104 K N 4.925 125.343 120.400 0.030 0.000 2.607 104 K HA 0.594 4.914 4.320 0.001 0.000 0.287 104 K C -1.879 174.748 176.600 0.045 0.000 0.996 104 K CA -1.033 55.241 56.287 -0.022 0.000 0.876 104 K CB 1.019 33.473 32.500 -0.078 0.000 1.496 104 K HN 0.496 nan 8.250 nan 0.000 0.415 105 L N 1.704 122.939 121.223 0.020 0.000 2.439 105 L HA 0.299 4.640 4.340 0.001 0.000 0.269 105 L C 0.459 177.455 176.870 0.210 0.000 1.179 105 L CA 0.499 55.404 54.840 0.107 0.000 0.828 105 L CB 1.098 43.212 42.059 0.092 0.000 1.106 105 L HN 0.804 nan 8.230 nan 0.000 0.467 106 T N 1.346 116.005 114.554 0.175 0.000 2.902 106 T HA 0.380 4.731 4.350 0.001 0.000 0.287 106 T C 0.695 175.429 174.700 0.055 0.000 1.048 106 T CA -0.445 61.746 62.100 0.152 0.000 0.941 106 T CB 0.983 69.965 68.868 0.190 0.000 1.432 106 T HN 0.775 nan 8.240 nan 0.000 0.586 107 N N 0.309 118.945 118.700 -0.106 0.000 2.690 107 N HA 0.229 4.969 4.740 0.001 0.000 0.187 107 N C 0.497 175.897 175.510 -0.182 0.000 1.295 107 N CA -0.189 52.777 53.050 -0.140 0.000 1.100 107 N CB -0.180 38.204 38.487 -0.172 0.000 1.336 107 N HN 0.404 nan 8.380 nan 0.000 0.458 108 K N -0.352 119.867 120.400 -0.302 0.000 2.842 108 K HA 0.094 4.414 4.320 0.001 0.000 0.310 108 K C -0.378 175.875 176.600 -0.578 0.000 0.992 108 K CA -0.178 55.952 56.287 -0.261 0.000 1.207 108 K CB -0.123 32.286 32.500 -0.152 0.000 1.478 108 K HN 0.616 nan 8.250 nan 0.000 0.601 109 H N 0.866 119.860 119.070 -0.128 0.000 2.415 109 H HA -0.190 4.366 4.556 0.001 0.000 0.323 109 H C -0.736 174.355 175.328 -0.394 0.000 1.035 109 H CA 0.593 56.401 56.048 -0.400 0.000 1.098 109 H CB -2.576 26.909 29.762 -0.462 0.000 1.575 109 H HN 0.667 nan 8.280 nan 0.000 0.387 110 F N -4.430 115.530 119.950 0.016 0.000 2.351 110 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 110 F C -2.571 173.233 175.800 0.006 0.000 1.069 110 F CA -0.742 57.267 58.000 0.015 0.000 1.077 110 F CB -2.430 36.596 39.000 0.043 0.000 1.431 110 F HN 0.281 nan 8.300 nan 0.000 0.798 111 P HA 0.168 nan 4.420 nan 0.000 0.261 111 P C 0.290 177.672 177.300 0.136 0.000 1.133 111 P CA 1.288 64.481 63.100 0.156 0.000 0.756 111 P CB 0.138 31.882 31.700 0.074 0.000 0.726 112 C N 2.101 121.492 119.300 0.151 0.000 3.288 112 C HA 0.512 4.972 4.460 0.001 0.000 0.318 112 C C -0.604 174.440 174.990 0.091 0.000 1.356 112 C CA -1.292 57.765 59.018 0.064 0.000 1.359 112 C CB 0.773 28.522 27.740 0.014 0.000 1.688 112 C HN 0.451 nan 8.230 nan 0.000 0.467 113 L N 1.903 123.157 121.223 0.052 0.000 2.410 113 L HA 0.408 4.749 4.340 0.001 0.000 0.273 113 L C 0.020 176.947 176.870 0.095 0.000 1.152 113 L CA 1.390 56.269 54.840 0.065 0.000 0.855 113 L CB 1.306 43.392 42.059 0.045 0.000 1.129 113 L HN 1.041 nan 8.230 nan 0.000 0.463 114 T N 3.973 118.594 114.554 0.112 0.000 3.064 114 T HA 0.223 4.573 4.350 0.001 0.000 0.367 114 T C -0.049 174.731 174.700 0.133 0.000 1.202 114 T CA -0.422 61.764 62.100 0.144 0.000 1.133 114 T CB 0.717 69.694 68.868 0.181 0.000 1.074 114 T HN 0.410 nan 8.240 nan 0.000 0.519 115 V N 1.771 121.753 119.914 0.113 0.000 2.326 115 V HA 0.417 4.537 4.120 0.001 0.000 0.249 115 V C 0.854 176.995 176.094 0.079 0.000 1.114 115 V CA -0.833 61.522 62.300 0.092 0.000 1.028 115 V CB -0.071 31.801 31.823 0.080 0.000 1.170 115 V HN 0.726 nan 8.190 nan 0.000 0.494 116 S N 4.473 120.233 115.700 0.101 0.000 2.533 116 S HA 0.482 4.952 4.470 0.001 0.000 0.282 116 S C -0.332 174.206 174.600 -0.103 0.000 1.304 116 S CA -0.225 57.973 58.200 -0.004 0.000 1.063 116 S CB 0.740 64.047 63.200 0.180 0.000 0.881 116 S HN 0.794 nan 8.310 nan 0.000 0.493 117 V N 5.831 125.599 119.914 -0.245 0.000 2.524 117 V HA 0.406 4.526 4.120 0.001 0.000 0.297 117 V C -0.308 175.704 176.094 -0.136 0.000 1.035 117 V CA -0.720 61.504 62.300 -0.126 0.000 0.867 117 V CB 1.656 33.434 31.823 -0.075 0.000 1.004 117 V HN 0.947 nan 8.190 nan 0.000 0.426 118 E N 3.341 123.499 120.200 -0.069 0.000 2.227 118 E HA 0.790 5.141 4.350 0.001 0.000 0.268 118 E C -1.250 175.337 176.600 -0.022 0.000 0.990 118 E CA -0.782 55.592 56.400 -0.043 0.000 0.856 118 E CB 2.517 32.208 29.700 -0.016 0.000 1.159 118 E HN 0.370 nan 8.360 nan 0.000 0.401 119 L N 1.554 122.769 121.223 -0.013 0.000 2.540 119 L HA 0.294 4.634 4.340 0.001 0.000 0.256 119 L C -1.970 174.900 176.870 0.000 0.000 1.001 119 L CA -1.082 53.755 54.840 -0.006 0.000 0.843 119 L CB 1.904 43.957 42.059 -0.009 0.000 1.436 119 L HN 0.393 nan 8.230 nan 0.000 0.410 120 L N 0.795 122.020 121.223 0.003 0.000 2.349 120 L HA 0.551 4.891 4.340 0.001 0.000 0.275 120 L C -0.088 176.785 176.870 0.004 0.000 1.115 120 L CA 0.196 55.038 54.840 0.004 0.000 0.820 120 L CB 0.471 42.533 42.059 0.005 0.000 1.135 120 L HN 0.733 nan 8.230 nan 0.000 0.445 121 S N 4.519 120.222 115.700 0.006 0.000 2.328 121 S HA 0.303 4.773 4.470 0.001 0.000 0.204 121 S C 1.260 175.864 174.600 0.005 0.000 1.475 121 S CA -0.669 57.535 58.200 0.006 0.000 1.148 121 S CB 0.053 63.258 63.200 0.007 0.000 1.077 121 S HN 0.687 nan 8.310 nan 0.000 0.479 122 M N 1.685 121.287 119.600 0.005 0.000 2.144 122 M HA -0.056 4.424 4.480 0.001 0.000 0.260 122 M C 1.495 177.797 176.300 0.004 0.000 1.067 122 M CA 0.979 56.282 55.300 0.004 0.000 1.095 122 M CB -1.154 31.448 32.600 0.003 0.000 1.365 122 M HN 0.569 nan 8.290 nan 0.000 0.406 123 S N 1.828 117.530 115.700 0.004 0.000 3.232 123 S HA 0.136 4.606 4.470 0.001 0.000 0.298 123 S C 0.751 175.354 174.600 0.005 0.000 1.159 123 S CA 0.415 58.617 58.200 0.004 0.000 1.240 123 S CB -0.823 62.379 63.200 0.004 0.000 1.584 123 S HN 0.627 nan 8.310 nan 0.000 0.558 124 S N 3.599 119.301 115.700 0.004 0.000 3.236 124 S HA -0.232 4.238 4.470 0.001 0.000 0.629 124 S C 0.865 175.469 174.600 0.006 0.000 2.873 124 S CA 0.790 58.993 58.200 0.005 0.000 3.603 124 S CB -1.744 61.459 63.200 0.004 0.000 0.287 124 S HN 0.736 nan 8.310 nan 0.000 1.458 125 S N 1.389 117.092 115.700 0.006 0.000 2.634 125 S HA 0.414 4.884 4.470 0.001 0.000 0.221 125 S C 0.806 175.411 174.600 0.009 0.000 0.952 125 S CA 0.472 58.676 58.200 0.007 0.000 0.930 125 S CB -0.299 62.905 63.200 0.007 0.000 0.780 125 S HN 1.148 nan 8.310 nan 0.000 0.498 126 S N 2.528 118.233 115.700 0.009 0.000 2.560 126 S HA 0.080 4.550 4.470 0.001 0.000 0.276 126 S C 0.185 174.792 174.600 0.013 0.000 1.350 126 S CA -0.386 57.820 58.200 0.010 0.000 1.024 126 S CB 0.373 63.579 63.200 0.010 0.000 0.864 126 S HN 0.518 nan 8.310 nan 0.000 0.536 127 R N 2.390 122.899 120.500 0.016 0.000 2.393 127 R HA 0.734 5.075 4.340 0.001 0.000 0.310 127 R C -0.866 175.446 176.300 0.021 0.000 0.968 127 R CA -0.519 55.593 56.100 0.020 0.000 0.867 127 R CB 0.422 30.737 30.300 0.026 0.000 1.124 127 R HN 0.573 nan 8.270 nan 0.000 0.450 128 I N 3.574 124.154 120.570 0.018 0.000 2.478 128 I HA 0.435 4.605 4.170 0.001 0.000 0.287 128 I C -0.808 175.314 176.117 0.008 0.000 1.042 128 I CA -1.356 59.953 61.300 0.015 0.000 1.067 128 I CB 2.153 40.158 38.000 0.008 0.000 1.233 128 I HN 0.512 nan 8.210 nan 0.000 0.431 129 V N 1.776 121.700 119.914 0.018 0.000 2.709 129 V HA 0.681 4.802 4.120 0.001 0.000 0.308 129 V C 0.061 176.120 176.094 -0.058 0.000 1.062 129 V CA -0.612 61.671 62.300 -0.029 0.000 0.901 129 V CB 1.515 33.357 31.823 0.033 0.000 1.003 129 V HN 0.828 nan 8.190 nan 0.000 0.425 130 T N 0.149 114.601 114.554 -0.170 0.000 2.929 130 T HA 0.640 4.990 4.350 0.001 0.000 0.284 130 T C -0.591 173.887 174.700 -0.371 0.000 1.014 130 T CA -0.470 61.551 62.100 -0.131 0.000 1.051 130 T CB 1.333 70.157 68.868 -0.072 0.000 1.028 130 T HN 0.865 nan 8.240 nan 0.000 0.485 131 H N 1.990 121.080 119.070 0.033 0.000 3.108 131 H HA 0.334 4.890 4.556 0.000 0.000 0.329 131 H C -1.379 173.977 175.328 0.047 0.000 0.978 131 H CA -0.668 55.406 56.048 0.042 0.000 1.413 131 H CB 1.456 31.242 29.762 0.041 0.000 1.670 131 H HN 0.714 nan 8.280 nan 0.000 0.512 132 D N 3.040 123.518 120.400 0.130 0.000 2.168 132 D HA 0.344 4.984 4.640 0.001 0.000 0.246 132 D C -0.028 176.346 176.300 0.124 0.000 1.050 132 D CA -0.437 53.625 54.000 0.103 0.000 0.857 132 D CB 1.948 42.785 40.800 0.061 0.000 1.169 132 D HN 0.310 nan 8.370 nan 0.000 0.453 133 I N 3.356 124.000 120.570 0.123 0.000 2.428 133 I HA 0.262 4.432 4.170 0.001 0.000 0.279 133 I C -2.327 173.827 176.117 0.062 0.000 1.040 133 I CA -1.927 59.456 61.300 0.138 0.000 1.171 133 I CB 1.199 39.344 38.000 0.241 0.000 1.312 133 I HN 0.113 nan 8.210 nan 0.000 0.470 134 P HA 0.205 nan 4.420 nan 0.000 0.271 134 P C -0.759 176.483 177.300 -0.097 0.000 1.218 134 P CA -0.102 62.987 63.100 -0.019 0.000 0.780 134 P CB 0.548 32.251 31.700 0.005 0.000 0.901 135 I N 2.528 123.005 120.570 -0.155 0.000 2.339 135 I HA 0.448 4.618 4.170 0.001 0.000 0.290 135 I C 0.396 176.416 176.117 -0.162 0.000 0.994 135 I CA -0.440 60.688 61.300 -0.287 0.000 1.191 135 I CB 0.738 38.524 38.000 -0.357 0.000 1.343 135 I HN 0.356 nan 8.210 nan 0.000 0.458 136 K N 5.147 125.460 120.400 -0.144 0.000 2.480 136 K HA 0.785 5.106 4.320 0.001 0.000 0.258 136 K C -1.974 174.597 176.600 -0.048 0.000 0.990 136 K CA -0.526 55.723 56.287 -0.062 0.000 0.857 136 K CB 3.142 35.626 32.500 -0.027 0.000 1.384 136 K HN 0.318 nan 8.250 nan 0.000 0.446 137 V N 3.240 123.145 119.914 -0.015 0.000 2.525 137 V HA 0.346 4.466 4.120 0.001 0.000 0.299 137 V C -0.163 175.944 176.094 0.021 0.000 1.034 137 V CA -0.949 61.346 62.300 -0.009 0.000 0.863 137 V CB 1.570 33.379 31.823 -0.023 0.000 0.999 137 V HN 0.772 nan 8.190 nan 0.000 0.423 138 I N 8.067 128.648 120.570 0.017 0.000 2.452 138 I HA 0.386 4.557 4.170 0.001 0.000 0.287 138 I C -1.975 174.177 176.117 0.058 0.000 1.079 138 I CA -1.247 60.072 61.300 0.033 0.000 1.387 138 I CB 1.456 39.450 38.000 -0.011 0.000 1.404 138 I HN 0.465 nan 8.210 nan 0.000 0.522 139 P HA 0.295 nan 4.420 nan 0.000 0.276 139 P C -0.955 176.493 177.300 0.246 0.000 1.244 139 P CA -0.493 62.701 63.100 0.155 0.000 0.801 139 P CB 0.546 32.403 31.700 0.261 0.000 1.006 140 R N 0.764 121.341 120.500 0.128 0.000 2.861 140 R HA -0.015 4.325 4.340 0.001 0.000 0.268 140 R C 1.959 178.455 176.300 0.327 0.000 1.027 140 R CA -0.007 56.186 56.100 0.154 0.000 1.163 140 R CB 0.017 30.352 30.300 0.059 0.000 1.060 140 R HN 0.562 nan 8.270 nan 0.000 0.483 141 K N 0.775 121.313 120.400 0.230 0.000 2.049 141 K HA -0.285 4.036 4.320 0.001 0.000 0.219 141 K C 1.722 178.478 176.600 0.260 0.000 1.056 141 K CA 1.918 58.350 56.287 0.242 0.000 0.946 141 K CB -0.480 32.103 32.500 0.138 0.000 0.723 141 K HN 0.501 nan 8.250 nan 0.000 0.453 142 L N -0.481 120.870 121.223 0.214 0.000 2.049 142 L HA -0.039 4.301 4.340 0.001 0.000 0.203 142 L C 2.532 179.503 176.870 0.168 0.000 1.074 142 L CA 0.870 55.811 54.840 0.168 0.000 0.749 142 L CB -0.393 41.762 42.059 0.161 0.000 0.907 142 L HN 0.462 nan 8.230 nan 0.000 0.439 143 W N 1.974 123.260 121.300 -0.023 0.000 2.264 143 W HA -0.399 4.261 4.660 0.000 0.000 0.293 143 W C 2.417 178.811 176.519 -0.208 0.000 1.225 143 W CA 2.229 59.525 57.345 -0.082 0.000 1.220 143 W CB -0.067 29.369 29.460 -0.040 0.000 1.134 143 W HN 0.380 nan 8.180 nan 0.000 0.544 144 K N 0.155 120.457 120.400 -0.162 0.000 1.977 144 K HA -0.256 4.064 4.320 0.001 0.000 0.218 144 K C 1.620 178.052 176.600 -0.279 0.000 1.051 144 K CA 1.992 57.990 56.287 -0.482 0.000 0.953 144 K CB -1.337 30.877 32.500 -0.476 0.000 0.727 144 K HN -0.020 nan 8.250 nan 0.000 0.445 145 D N 0.896 121.199 120.400 -0.162 0.000 2.177 145 D HA -0.221 4.420 4.640 0.001 0.000 0.189 145 D C 2.018 178.192 176.300 -0.210 0.000 1.002 145 D CA 1.970 55.882 54.000 -0.146 0.000 0.845 145 D CB -0.147 40.595 40.800 -0.097 0.000 0.960 145 D HN 0.283 nan 8.370 nan 0.000 0.447 146 L N 0.261 121.328 121.223 -0.261 0.000 2.610 146 L HA -0.060 4.280 4.340 0.001 0.000 0.232 146 L C 0.755 177.365 176.870 -0.432 0.000 1.149 146 L CA 0.547 55.181 54.840 -0.343 0.000 0.872 146 L CB 0.173 41.994 42.059 -0.396 0.000 0.992 146 L HN -0.027 nan 8.230 nan 0.000 0.447 147 Q N 0.396 119.949 119.800 -0.412 0.000 2.647 147 Q HA 0.157 4.497 4.340 0.001 0.000 0.400 147 Q C -0.750 175.106 176.000 -0.240 0.000 0.959 147 Q CA -0.102 55.490 55.803 -0.351 0.000 1.079 147 Q CB 1.067 29.583 28.738 -0.370 0.000 1.351 147 Q HN 0.162 nan 8.270 nan 0.000 0.411 148 E N 1.473 121.526 120.200 -0.244 0.000 2.202 148 E HA 0.316 4.666 4.350 0.001 0.000 0.272 148 E C -1.875 174.567 176.600 -0.262 0.000 0.951 148 E CA -1.563 54.698 56.400 -0.231 0.000 0.813 148 E CB 1.273 30.832 29.700 -0.234 0.000 1.151 148 E HN 0.010 nan 8.360 nan 0.000 0.398 149 P HA 0.158 nan 4.420 nan 0.000 0.220 149 P C -0.279 176.704 177.300 -0.529 0.000 1.115 149 P CA -0.192 62.691 63.100 -0.360 0.000 0.942 149 P CB 0.268 31.885 31.700 -0.139 0.000 0.888 150 V N 2.495 122.018 119.914 -0.651 0.000 2.681 150 V HA 0.107 4.228 4.120 0.001 0.000 0.306 150 V C 0.229 176.076 176.094 -0.411 0.000 1.077 150 V CA 0.873 62.795 62.300 -0.631 0.000 1.224 150 V CB 0.253 31.669 31.823 -0.679 0.000 0.879 150 V HN 0.116 nan 8.190 nan 0.000 0.494 151 V N 3.852 123.578 119.914 -0.313 0.000 2.775 151 V HA 0.478 4.598 4.120 0.001 0.000 0.295 151 V C -2.854 173.145 176.094 -0.158 0.000 1.226 151 V CA -1.681 60.480 62.300 -0.232 0.000 0.934 151 V CB 1.921 33.585 31.823 -0.264 0.000 1.056 151 V HN 0.713 nan 8.190 nan 0.000 0.436 152 P HA 0.535 nan 4.420 nan 0.000 0.288 152 P C -1.490 175.755 177.300 -0.091 0.000 1.363 152 P CA 0.425 63.467 63.100 -0.097 0.000 0.837 152 P CB 0.791 32.445 31.700 -0.077 0.000 0.981 153 D N 3.916 124.256 120.400 -0.100 0.000 2.788 153 D HA 0.296 4.936 4.640 0.001 0.000 0.247 153 D C -2.355 173.899 176.300 -0.076 0.000 1.236 153 D CA -1.539 52.403 54.000 -0.097 0.000 0.898 153 D CB 2.079 42.805 40.800 -0.124 0.000 1.401 153 D HN 0.193 nan 8.370 nan 0.000 0.549 154 P HA 0.169 nan 4.420 nan 0.000 0.305 154 P C 0.336 177.610 177.300 -0.043 0.000 1.600 154 P CA -0.219 62.856 63.100 -0.041 0.000 1.319 154 P CB 1.321 33.006 31.700 -0.024 0.000 1.608 155 D N 0.950 121.309 120.400 -0.068 0.000 2.088 155 D HA -0.070 4.571 4.640 0.001 0.000 0.196 155 D C -0.219 176.042 176.300 -0.065 0.000 0.983 155 D CA 1.351 55.298 54.000 -0.088 0.000 0.846 155 D CB 0.359 41.083 40.800 -0.127 0.000 0.992 155 D HN -0.077 nan 8.370 nan 0.000 0.448 156 V N 0.920 120.794 119.914 -0.067 0.000 2.524 156 V HA 0.238 4.358 4.120 0.001 0.000 0.297 156 V C -0.465 175.593 176.094 -0.058 0.000 1.035 156 V CA -0.592 61.681 62.300 -0.044 0.000 0.867 156 V CB 1.754 33.558 31.823 -0.031 0.000 1.004 156 V HN 0.413 nan 8.190 nan 0.000 0.426 157 S N 6.002 121.670 115.700 -0.053 0.000 2.578 157 S HA 0.925 5.395 4.470 0.001 0.000 0.301 157 S C -0.688 173.864 174.600 -0.081 0.000 1.091 157 S CA -0.720 57.424 58.200 -0.093 0.000 1.032 157 S CB 2.419 65.555 63.200 -0.107 0.000 1.064 157 S HN 0.843 nan 8.310 nan 0.000 0.508 158 I N 1.088 121.579 120.570 -0.131 0.000 2.785 158 I HA 0.385 4.555 4.170 0.001 0.000 0.293 158 I C -1.838 174.210 176.117 -0.115 0.000 1.446 158 I CA -1.085 60.181 61.300 -0.056 0.000 1.028 158 I CB 1.420 39.436 38.000 0.026 0.000 1.349 158 I HN 0.850 nan 8.210 nan 0.000 0.438 159 Y N 6.028 126.332 120.300 0.007 0.000 2.497 159 Y HA 0.297 4.847 4.550 0.000 0.000 0.334 159 Y C 0.161 176.073 175.900 0.019 0.000 1.199 159 Y CA 0.072 58.182 58.100 0.017 0.000 1.425 159 Y CB 0.497 38.970 38.460 0.023 0.000 1.291 159 Y HN 0.353 nan 8.280 nan 0.000 0.562 160 L N 5.180 126.500 121.223 0.161 0.000 2.375 160 L HA 0.440 4.780 4.340 0.001 0.000 0.268 160 L C -1.665 175.225 176.870 0.033 0.000 1.058 160 L CA -1.929 52.958 54.840 0.077 0.000 0.803 160 L CB 0.952 43.067 42.059 0.093 0.000 1.212 160 L HN 0.509 nan 8.230 nan 0.000 0.451 161 P HA 0.061 nan 4.420 nan 0.000 0.333 161 P C -0.809 176.449 177.300 -0.070 0.000 1.343 161 P CA -0.304 62.752 63.100 -0.074 0.000 0.761 161 P CB 0.193 31.726 31.700 -0.280 0.000 1.701 162 V N 1.261 121.151 119.914 -0.040 0.000 2.485 162 V HA -0.047 4.073 4.120 0.001 0.000 0.287 162 V C 1.923 177.947 176.094 -0.116 0.000 1.022 162 V CA 0.078 62.353 62.300 -0.041 0.000 1.067 162 V CB -0.677 31.153 31.823 0.012 0.000 0.967 162 V HN 0.312 nan 8.190 nan 0.000 0.479 163 L N 4.586 125.735 121.223 -0.124 0.000 2.551 163 L HA -0.051 4.289 4.340 0.001 0.000 0.228 163 L C 2.131 178.890 176.870 -0.184 0.000 1.153 163 L CA 1.486 56.219 54.840 -0.178 0.000 0.851 163 L CB -0.840 41.100 42.059 -0.197 0.000 0.959 163 L HN 0.862 nan 8.230 nan 0.000 0.451 164 K N -2.541 117.783 120.400 -0.127 0.000 2.308 164 K HA 0.078 4.399 4.320 0.001 0.000 0.197 164 K C 1.820 178.391 176.600 -0.047 0.000 1.049 164 K CA 0.406 56.632 56.287 -0.103 0.000 0.991 164 K CB -0.229 32.215 32.500 -0.093 0.000 0.836 164 K HN -0.172 nan 8.250 nan 0.000 0.500 165 T N 1.405 115.955 114.554 -0.005 0.000 2.770 165 T HA -0.005 4.345 4.350 0.001 0.000 0.263 165 T C 1.674 176.458 174.700 0.139 0.000 1.039 165 T CA 1.064 63.215 62.100 0.086 0.000 1.142 165 T CB -0.167 68.800 68.868 0.166 0.000 0.868 165 T HN 0.185 nan 8.240 nan 0.000 0.435 166 M N 1.110 120.728 119.600 0.030 0.000 2.103 166 M HA -0.212 4.269 4.480 0.001 0.000 0.255 166 M C 2.416 178.710 176.300 -0.009 0.000 1.074 166 M CA 1.809 57.061 55.300 -0.081 0.000 1.090 166 M CB -0.251 32.131 32.600 -0.363 0.000 1.325 166 M HN 0.083 nan 8.290 nan 0.000 0.403 167 K N -0.216 120.142 120.400 -0.070 0.000 2.025 167 K HA -0.113 4.207 4.320 0.001 0.000 0.207 167 K C 1.628 178.208 176.600 -0.032 0.000 1.049 167 K CA 1.984 58.222 56.287 -0.081 0.000 0.933 167 K CB -0.360 32.052 32.500 -0.146 0.000 0.714 167 K HN 0.327 nan 8.250 nan 0.000 0.438 168 S N 0.866 116.558 115.700 -0.012 0.000 2.444 168 S HA -0.130 4.340 4.470 0.001 0.000 0.244 168 S C 1.904 176.517 174.600 0.022 0.000 1.025 168 S CA 1.438 59.640 58.200 0.004 0.000 0.995 168 S CB -0.214 62.996 63.200 0.017 0.000 0.781 168 S HN 0.176 nan 8.310 nan 0.000 0.496 169 V N 0.623 120.566 119.914 0.049 0.000 2.500 169 V HA -0.035 4.086 4.120 0.001 0.000 0.243 169 V C 2.229 178.345 176.094 0.036 0.000 1.039 169 V CA 0.986 63.322 62.300 0.059 0.000 1.053 169 V CB -0.564 31.335 31.823 0.126 0.000 0.695 169 V HN 0.374 nan 8.190 nan 0.000 0.463 170 V N 1.671 121.599 119.914 0.025 0.000 2.343 170 V HA -0.276 3.845 4.120 0.001 0.000 0.247 170 V C 2.541 178.638 176.094 0.005 0.000 1.051 170 V CA 2.199 64.508 62.300 0.015 0.000 1.036 170 V CB -1.137 30.688 31.823 0.002 0.000 0.654 170 V HN 0.857 nan 8.190 nan 0.000 0.451 171 E N 0.671 120.867 120.200 -0.007 0.000 2.160 171 E HA -0.264 4.087 4.350 0.001 0.000 0.195 171 E C 2.009 178.608 176.600 -0.001 0.000 0.991 171 E CA 1.325 57.719 56.400 -0.009 0.000 0.810 171 E CB -0.222 29.467 29.700 -0.018 0.000 0.742 171 E HN 0.441 nan 8.360 nan 0.000 0.466 172 K N 0.499 120.902 120.400 0.004 0.000 2.098 172 K HA 0.084 4.404 4.320 0.001 0.000 0.203 172 K C 2.204 178.810 176.600 0.010 0.000 1.051 172 K CA 1.229 57.520 56.287 0.006 0.000 0.957 172 K CB -0.257 32.246 32.500 0.006 0.000 0.738 172 K HN 0.324 nan 8.250 nan 0.000 0.447 173 M N 1.416 121.025 119.600 0.014 0.000 2.117 173 M HA -0.188 4.292 4.480 0.001 0.000 0.262 173 M C 2.036 178.348 176.300 0.021 0.000 1.065 173 M CA 1.813 57.124 55.300 0.018 0.000 1.114 173 M CB -0.656 31.958 32.600 0.024 0.000 1.361 173 M HN 0.013 nan 8.290 nan 0.000 0.408 174 K N 0.332 120.743 120.400 0.018 0.000 2.360 174 K HA -0.080 4.240 4.320 0.001 0.000 0.201 174 K C 1.208 177.819 176.600 0.018 0.000 1.046 174 K CA 1.408 57.706 56.287 0.019 0.000 0.945 174 K CB -0.527 31.981 32.500 0.014 0.000 0.750 174 K HN 0.229 nan 8.250 nan 0.000 0.464 175 N N 0.682 119.391 118.700 0.014 0.000 2.188 175 N HA -0.066 4.674 4.740 0.001 0.000 0.184 175 N C 1.589 177.109 175.510 0.016 0.000 1.018 175 N CA 1.686 54.743 53.050 0.012 0.000 0.858 175 N CB -0.086 38.406 38.487 0.008 0.000 0.989 175 N HN 0.409 nan 8.380 nan 0.000 0.426 176 I N -1.630 118.951 120.570 0.018 0.000 2.729 176 I HA 0.065 4.235 4.170 0.001 0.000 0.256 176 I C 0.899 177.033 176.117 0.028 0.000 1.115 176 I CA 0.198 61.509 61.300 0.018 0.000 1.446 176 I CB 0.095 38.103 38.000 0.014 0.000 1.176 176 I HN -0.090 nan 8.210 nan 0.000 0.446 177 S N -0.513 115.210 115.700 0.038 0.000 2.618 177 S HA 0.359 4.829 4.470 0.001 0.000 0.277 177 S C -0.107 174.537 174.600 0.074 0.000 1.138 177 S CA -0.621 57.616 58.200 0.063 0.000 0.844 177 S CB 1.671 64.913 63.200 0.070 0.000 1.127 177 S HN 0.121 nan 8.310 nan 0.000 0.474 178 N N 0.126 118.894 118.700 0.114 0.000 2.368 178 N HA 0.204 4.944 4.740 0.001 0.000 0.178 178 N C -0.260 175.272 175.510 0.037 0.000 1.076 178 N CA 0.277 53.370 53.050 0.072 0.000 0.889 178 N CB 0.139 38.669 38.487 0.072 0.000 1.040 178 N HN 0.616 nan 8.380 nan 0.000 0.463 179 H N 0.290 119.371 119.070 0.017 0.000 2.580 179 H HA 0.293 4.849 4.556 0.000 0.000 0.322 179 H C -0.775 174.558 175.328 0.008 0.000 1.082 179 H CA -0.401 55.656 56.048 0.016 0.000 1.383 179 H CB 1.802 31.572 29.762 0.012 0.000 1.450 179 H HN 0.086 nan 8.280 nan 0.000 0.505 180 L N 3.682 124.957 121.223 0.088 0.000 2.386 180 L HA 0.410 4.750 4.340 0.001 0.000 0.271 180 L C -1.290 175.576 176.870 -0.007 0.000 0.993 180 L CA -0.831 54.033 54.840 0.042 0.000 0.819 180 L CB 1.596 43.673 42.059 0.030 0.000 1.294 180 L HN 0.279 nan 8.230 nan 0.000 0.414 181 V N 5.444 125.343 119.914 -0.025 0.000 2.398 181 V HA 0.458 4.578 4.120 0.001 0.000 0.286 181 V C -0.262 175.764 176.094 -0.114 0.000 1.026 181 V CA -0.537 61.713 62.300 -0.084 0.000 0.868 181 V CB 1.427 33.229 31.823 -0.036 0.000 0.982 181 V HN 0.490 nan 8.190 nan 0.000 0.443 182 I N 4.294 124.716 120.570 -0.248 0.000 2.321 182 I HA 0.458 4.628 4.170 0.001 0.000 0.291 182 I C 0.252 176.325 176.117 -0.073 0.000 0.998 182 I CA -0.748 60.452 61.300 -0.166 0.000 1.227 182 I CB 1.320 39.193 38.000 -0.211 0.000 1.368 182 I HN 0.710 nan 8.210 nan 0.000 0.466 183 E N 4.946 125.146 120.200 0.000 0.000 2.222 183 E HA 0.831 5.182 4.350 0.001 0.000 0.267 183 E C -0.969 175.664 176.600 0.055 0.000 0.884 183 E CA -0.842 55.579 56.400 0.036 0.000 0.764 183 E CB 2.463 32.191 29.700 0.046 0.000 1.169 183 E HN 0.646 nan 8.360 nan 0.000 0.413 184 A N 2.914 125.766 122.820 0.053 0.000 2.483 184 A HA 0.792 5.112 4.320 0.001 0.000 0.286 184 A C -0.910 176.706 177.584 0.053 0.000 1.207 184 A CA -0.565 51.503 52.037 0.053 0.000 0.764 184 A CB 1.855 20.872 19.000 0.028 0.000 1.341 184 A HN 0.567 nan 8.150 nan 0.000 0.428 185 N N -2.229 116.503 118.700 0.054 0.000 2.934 185 N HA 0.446 5.186 4.740 0.001 0.000 0.253 185 N C -0.128 175.414 175.510 0.054 0.000 1.466 185 N CA -0.164 52.920 53.050 0.056 0.000 0.858 185 N CB 1.384 39.910 38.487 0.065 0.000 1.459 185 N HN 0.704 nan 8.380 nan 0.000 0.532 186 L N -2.280 118.974 121.223 0.052 0.000 2.607 186 L HA 0.668 5.009 4.340 0.001 0.000 0.228 186 L C -0.601 176.300 176.870 0.052 0.000 1.123 186 L CA 0.466 55.337 54.840 0.051 0.000 0.890 186 L CB 0.175 42.261 42.059 0.046 0.000 1.103 186 L HN 0.249 nan 8.230 nan 0.000 0.468 187 D N 0.888 121.321 120.400 0.054 0.000 2.957 187 D HA 0.345 4.985 4.640 0.001 0.000 0.352 187 D C 1.217 177.553 176.300 0.061 0.000 1.352 187 D CA 0.408 54.438 54.000 0.050 0.000 0.831 187 D CB 0.919 41.742 40.800 0.040 0.000 1.147 187 D HN 0.289 nan 8.370 nan 0.000 0.467 188 G N 1.030 109.875 108.800 0.075 0.000 2.244 188 G HA2 -0.378 3.583 3.960 0.001 0.000 0.274 188 G HA3 -0.378 3.583 3.960 0.001 0.000 0.274 188 G C 0.337 175.300 174.900 0.104 0.000 1.002 188 G CA 0.496 45.651 45.100 0.092 0.000 0.740 188 G HN 0.454 nan 8.290 nan 0.000 0.516 189 E N -0.788 119.471 120.200 0.098 0.000 2.331 189 E HA 0.712 5.063 4.350 0.001 0.000 0.272 189 E C -0.139 176.541 176.600 0.133 0.000 1.036 189 E CA -0.670 55.800 56.400 0.116 0.000 0.864 189 E CB 0.619 30.375 29.700 0.093 0.000 1.035 189 E HN 0.295 nan 8.360 nan 0.000 0.408 190 L N 3.888 125.219 121.223 0.180 0.000 2.526 190 L HA 0.421 4.761 4.340 0.001 0.000 0.263 190 L C -1.780 175.221 176.870 0.217 0.000 0.943 190 L CA -0.710 54.239 54.840 0.182 0.000 0.859 190 L CB 1.917 44.086 42.059 0.183 0.000 1.313 190 L HN 0.553 nan 8.230 nan 0.000 0.406 191 N N 5.831 124.618 118.700 0.146 0.000 2.504 191 N HA 0.456 5.196 4.740 0.001 0.000 0.280 191 N C -1.254 174.286 175.510 0.051 0.000 1.052 191 N CA -0.415 52.683 53.050 0.081 0.000 0.887 191 N CB 2.486 41.005 38.487 0.054 0.000 1.323 191 N HN 0.460 nan 8.380 nan 0.000 0.509 192 L N 1.476 122.736 121.223 0.062 0.000 2.260 192 L HA 0.424 4.764 4.340 0.001 0.000 0.289 192 L C 0.573 177.434 176.870 -0.014 0.000 1.057 192 L CA -0.171 54.698 54.840 0.050 0.000 0.811 192 L CB 0.689 42.819 42.059 0.118 0.000 1.184 192 L HN 0.243 nan 8.230 nan 0.000 0.429 193 K N 4.873 125.266 120.400 -0.012 0.000 2.545 193 K HA 0.571 4.892 4.320 0.001 0.000 0.252 193 K C -1.299 175.300 176.600 -0.002 0.000 0.948 193 K CA -0.459 55.815 56.287 -0.023 0.000 0.827 193 K CB 1.700 34.186 32.500 -0.023 0.000 1.128 193 K HN 0.529 nan 8.250 nan 0.000 0.429 194 I N 3.979 124.548 120.570 -0.001 0.000 2.441 194 I HA 0.250 4.421 4.170 0.001 0.000 0.295 194 I C -0.578 175.540 176.117 0.002 0.000 0.994 194 I CA -0.550 60.758 61.300 0.013 0.000 1.144 194 I CB 1.748 39.759 38.000 0.018 0.000 1.314 194 I HN 0.622 nan 8.210 nan 0.000 0.445 195 E N 5.796 125.996 120.200 0.001 0.000 2.409 195 E HA 0.276 4.627 4.350 0.001 0.000 0.259 195 E C -1.116 175.472 176.600 -0.020 0.000 0.932 195 E CA -0.627 55.767 56.400 -0.009 0.000 0.809 195 E CB 1.508 31.202 29.700 -0.009 0.000 1.341 195 E HN 0.588 nan 8.360 nan 0.000 0.405 196 T N 0.056 114.601 114.554 -0.014 0.000 2.937 196 T HA 0.387 4.737 4.350 0.001 0.000 0.283 196 T C 0.789 175.479 174.700 -0.016 0.000 1.012 196 T CA -0.479 61.609 62.100 -0.019 0.000 0.997 196 T CB 1.492 70.355 68.868 -0.008 0.000 1.136 196 T HN 0.355 nan 8.240 nan 0.000 0.551 197 E N -0.011 120.179 120.200 -0.017 0.000 2.216 197 E HA 0.074 4.424 4.350 0.001 0.000 0.192 197 E C 1.816 178.412 176.600 -0.007 0.000 0.988 197 E CA 0.586 56.978 56.400 -0.013 0.000 0.834 197 E CB -0.141 29.551 29.700 -0.014 0.000 0.772 197 E HN 0.550 nan 8.360 nan 0.000 0.479 198 L N 0.004 121.223 121.223 -0.005 0.000 2.354 198 L HA 0.137 4.477 4.340 0.001 0.000 0.212 198 L C 0.607 177.476 176.870 -0.002 0.000 1.091 198 L CA 0.057 54.896 54.840 -0.003 0.000 0.828 198 L CB 0.841 42.900 42.059 -0.001 0.000 0.973 198 L HN -0.070 nan 8.230 nan 0.000 0.461 199 V N -1.012 118.901 119.914 -0.002 0.000 2.969 199 V HA 0.401 4.522 4.120 0.001 0.000 0.304 199 V C -1.660 174.433 176.094 -0.002 0.000 1.192 199 V CA -0.841 61.459 62.300 -0.001 0.000 0.962 199 V CB 1.974 33.797 31.823 0.001 0.000 1.045 199 V HN 0.017 nan 8.190 nan 0.000 0.428 200 C N 5.686 124.985 119.300 -0.001 0.000 2.369 200 C HA 0.814 5.274 4.460 0.001 0.000 0.322 200 C C -0.244 174.744 174.990 -0.004 0.000 1.258 200 C CA -0.748 58.268 59.018 -0.003 0.000 1.487 200 C CB 0.947 28.686 27.740 -0.001 0.000 2.165 200 C HN 0.719 nan 8.230 nan 0.000 0.483 201 V N 3.642 123.551 119.914 -0.009 0.000 2.483 201 V HA 0.756 4.876 4.120 0.001 0.000 0.297 201 V C 0.206 176.279 176.094 -0.035 0.000 1.027 201 V CA -0.094 62.196 62.300 -0.017 0.000 0.855 201 V CB 1.845 33.662 31.823 -0.010 0.000 0.995 201 V HN 1.010 nan 8.190 nan 0.000 0.424 202 T N 1.077 115.591 114.554 -0.067 0.000 2.906 202 T HA 0.797 5.148 4.350 0.001 0.000 0.295 202 T C -0.527 174.030 174.700 -0.239 0.000 1.075 202 T CA -0.594 61.423 62.100 -0.139 0.000 1.005 202 T CB 2.383 71.155 68.868 -0.160 0.000 1.136 202 T HN 0.519 nan 8.240 nan 0.000 0.498 203 T N 1.988 116.354 114.554 -0.313 0.000 2.912 203 T HA 0.486 4.836 4.350 0.001 0.000 0.299 203 T C -1.407 173.059 174.700 -0.391 0.000 1.052 203 T CA -0.751 61.159 62.100 -0.315 0.000 0.996 203 T CB 1.045 69.853 68.868 -0.100 0.000 1.070 203 T HN 0.729 nan 8.240 nan 0.000 0.465 204 H N 2.112 121.110 119.070 -0.120 0.000 2.718 204 H HA 0.303 4.860 4.556 0.001 0.000 0.295 204 H C -1.050 174.183 175.328 -0.159 0.000 1.051 204 H CA -0.672 55.334 56.048 -0.070 0.000 1.260 204 H CB 0.453 30.178 29.762 -0.062 0.000 1.403 204 H HN 0.465 nan 8.280 nan 0.000 0.488 205 F N 3.902 123.920 119.950 0.112 0.000 2.467 205 F HA 0.184 4.711 4.527 0.000 0.000 0.349 205 F C 1.060 176.908 175.800 0.079 0.000 1.182 205 F CA -0.584 57.465 58.000 0.081 0.000 1.279 205 F CB 0.238 39.276 39.000 0.064 0.000 1.626 205 F HN 0.190 nan 8.300 nan 0.000 0.596 206 K N 0.364 120.867 120.400 0.170 0.000 2.202 206 K HA 0.020 4.341 4.320 0.001 0.000 0.238 206 K C 0.402 177.077 176.600 0.124 0.000 1.070 206 K CA -0.613 55.747 56.287 0.122 0.000 0.859 206 K CB 0.203 32.738 32.500 0.059 0.000 1.140 206 K HN 0.333 nan 8.250 nan 0.000 0.515 207 D N 0.636 121.086 120.400 0.083 0.000 2.803 207 D HA -0.185 4.456 4.640 0.001 0.000 0.233 207 D C -0.749 175.596 176.300 0.075 0.000 1.182 207 D CA 0.579 54.618 54.000 0.066 0.000 0.726 207 D CB -0.551 40.279 40.800 0.050 0.000 0.987 207 D HN 0.347 nan 8.370 nan 0.000 0.412 208 L N -0.481 120.792 121.223 0.085 0.000 2.849 208 L HA 0.773 5.114 4.340 0.001 0.000 0.230 208 L C 1.697 178.599 176.870 0.053 0.000 1.589 208 L CA -0.123 54.769 54.840 0.086 0.000 1.664 208 L CB 0.672 42.810 42.059 0.132 0.000 2.392 208 L HN 0.172 nan 8.230 nan 0.000 0.586 209 G N -0.848 108.009 108.800 0.096 0.000 3.140 209 G HA2 0.574 4.534 3.960 0.001 0.000 0.271 209 G HA3 0.574 4.534 3.960 0.001 0.000 0.271 209 G C -1.890 173.208 174.900 0.330 0.000 1.370 209 G CA -0.426 44.714 45.100 0.068 0.000 1.014 209 G HN 0.589 nan 8.290 nan 0.000 0.541 210 N N -0.272 118.666 118.700 0.397 0.000 2.521 210 N HA 0.380 5.120 4.740 0.001 0.000 0.269 210 N C -3.514 172.225 175.510 0.382 0.000 1.079 210 N CA -1.294 51.965 53.050 0.349 0.000 0.980 210 N CB 1.665 40.248 38.487 0.160 0.000 1.667 210 N HN 0.213 nan 8.380 nan 0.000 0.498 211 P HA 0.450 nan 4.420 nan 0.000 0.279 211 P C -2.542 174.809 177.300 0.085 0.000 1.239 211 P CA -0.813 62.370 63.100 0.138 0.000 0.789 211 P CB 0.129 31.793 31.700 -0.060 0.000 0.933 212 P HA 0.437 nan 4.420 nan 0.000 0.304 212 P C -1.087 176.241 177.300 0.045 0.000 1.385 212 P CA -0.339 62.797 63.100 0.059 0.000 0.896 212 P CB 1.193 32.930 31.700 0.063 0.000 0.958 213 L N 1.776 123.019 121.223 0.033 0.000 2.365 213 L HA 0.930 5.270 4.340 0.001 0.000 0.267 213 L C 0.481 177.367 176.870 0.028 0.000 1.033 213 L CA -0.923 53.933 54.840 0.027 0.000 0.802 213 L CB 1.532 43.602 42.059 0.018 0.000 1.267 213 L HN 0.415 nan 8.230 nan 0.000 0.457 214 A N 0.099 122.934 122.820 0.024 0.000 2.532 214 A HA 0.806 5.126 4.320 0.001 0.000 0.290 214 A C -0.602 176.993 177.584 0.018 0.000 1.143 214 A CA -0.131 51.920 52.037 0.024 0.000 0.728 214 A CB 1.924 20.939 19.000 0.025 0.000 1.317 214 A HN 0.699 nan 8.150 nan 0.000 0.414 215 S N -0.591 115.119 115.700 0.018 0.000 2.788 215 S HA 0.682 5.152 4.470 0.001 0.000 0.291 215 S C -0.851 173.753 174.600 0.006 0.000 1.061 215 S CA -0.305 57.902 58.200 0.012 0.000 0.923 215 S CB 0.888 64.097 63.200 0.014 0.000 1.339 215 S HN 0.477 nan 8.310 nan 0.000 0.591 216 E N 1.167 121.368 120.200 0.003 0.000 1.986 216 E HA 0.584 4.935 4.350 0.001 0.000 0.264 216 E C -0.402 176.193 176.600 -0.009 0.000 1.023 216 E CA -0.105 56.292 56.400 -0.005 0.000 0.834 216 E CB 0.770 30.468 29.700 -0.005 0.000 1.111 216 E HN 0.681 nan 8.360 nan 0.000 0.417 217 S N -0.036 115.650 115.700 -0.023 0.000 3.211 217 S HA 0.452 4.922 4.470 0.001 0.000 0.320 217 S C 0.324 174.853 174.600 -0.117 0.000 1.225 217 S CA -0.191 57.982 58.200 -0.045 0.000 1.044 217 S CB 0.910 64.110 63.200 0.001 0.000 1.410 217 S HN 0.216 nan 8.310 nan 0.000 0.640 218 T N -1.665 112.729 114.554 -0.267 0.000 3.209 218 T HA 0.447 4.797 4.350 0.001 0.000 0.295 218 T C -0.022 174.329 174.700 -0.581 0.000 0.977 218 T CA -0.316 61.535 62.100 -0.415 0.000 0.922 218 T CB -0.351 68.251 68.868 -0.445 0.000 1.152 218 T HN 0.639 nan 8.240 nan 0.000 0.527 219 H N 0.378 119.452 119.070 0.006 0.000 4.003 219 H HA 0.495 5.051 4.556 0.001 0.000 0.368 219 H C 1.124 176.457 175.328 0.009 0.000 1.587 219 H CA -0.656 55.396 56.048 0.007 0.000 1.281 219 H CB 0.475 30.240 29.762 0.006 0.000 1.104 219 H HN 0.076 nan 8.280 nan 0.000 0.776 220 E N 0.343 120.642 120.200 0.166 0.000 2.008 220 E HA -0.085 4.265 4.350 0.001 0.000 0.191 220 E C -0.290 176.352 176.600 0.070 0.000 0.986 220 E CA 1.422 57.874 56.400 0.086 0.000 0.807 220 E CB 0.371 30.110 29.700 0.064 0.000 0.766 220 E HN 0.658 nan 8.360 nan 0.000 0.450 221 D N -2.204 118.240 120.400 0.074 0.000 2.893 221 D HA 0.041 4.681 4.640 0.001 0.000 0.346 221 D C -0.664 175.666 176.300 0.050 0.000 1.402 221 D CA -0.655 53.379 54.000 0.056 0.000 0.815 221 D CB 0.417 41.241 40.800 0.040 0.000 1.403 221 D HN -0.026 nan 8.370 nan 0.000 0.484 222 R N -0.443 120.080 120.500 0.037 0.000 2.652 222 R HA 0.359 4.700 4.340 0.001 0.000 0.272 222 R C -0.359 175.951 176.300 0.016 0.000 1.162 222 R CA -0.264 55.851 56.100 0.025 0.000 1.199 222 R CB 0.294 30.606 30.300 0.020 0.000 1.166 222 R HN 0.453 nan 8.270 nan 0.000 0.597 223 N N -0.772 117.929 118.700 0.002 0.000 2.453 223 N HA 0.417 5.157 4.740 0.001 0.000 0.290 223 N C -0.669 174.823 175.510 -0.029 0.000 1.250 223 N CA -0.556 52.488 53.050 -0.011 0.000 0.815 223 N CB 1.778 40.252 38.487 -0.021 0.000 1.381 223 N HN 0.273 nan 8.380 nan 0.000 0.510 224 V N -0.772 119.105 119.914 -0.061 0.000 3.856 224 V HA 0.497 4.617 4.120 0.001 0.000 0.302 224 V C -0.364 175.589 176.094 -0.234 0.000 1.389 224 V CA -0.725 61.478 62.300 -0.161 0.000 0.964 224 V CB 1.111 32.814 31.823 -0.198 0.000 1.227 224 V HN 0.577 nan 8.190 nan 0.000 0.474 225 E N 0.301 120.219 120.200 -0.470 0.000 4.052 225 E HA 0.342 4.692 4.350 0.001 0.000 0.219 225 E C -1.191 175.191 176.600 -0.363 0.000 1.166 225 E CA -0.277 55.927 56.400 -0.327 0.000 1.338 225 E CB 0.315 29.887 29.700 -0.213 0.000 1.212 225 E HN 0.622 nan 8.360 nan 0.000 0.432 226 H N -0.099 118.973 119.070 0.003 0.000 2.676 226 H HA 0.536 5.092 4.556 0.001 0.000 0.352 226 H C 0.102 175.435 175.328 0.008 0.000 1.193 226 H CA -0.499 55.552 56.048 0.004 0.000 1.243 226 H CB 2.050 31.813 29.762 0.002 0.000 1.751 226 H HN 0.205 nan 8.280 nan 0.000 0.567 227 M N -0.569 119.126 119.600 0.159 0.000 2.911 227 M HA 0.585 5.065 4.480 0.001 0.000 0.399 227 M C -0.392 175.949 176.300 0.068 0.000 1.769 227 M CA -0.645 54.707 55.300 0.086 0.000 0.983 227 M CB 1.293 33.933 32.600 0.066 0.000 2.806 227 M HN 0.624 nan 8.290 nan 0.000 0.621 228 A N 1.235 124.087 122.820 0.053 0.000 2.409 228 A HA 0.340 4.660 4.320 0.001 0.000 0.246 228 A C -0.693 176.913 177.584 0.038 0.000 1.099 228 A CA 0.224 52.288 52.037 0.045 0.000 0.789 228 A CB 0.132 19.159 19.000 0.046 0.000 1.053 228 A HN 0.609 nan 8.150 nan 0.000 0.503 229 E N 0.134 120.356 120.200 0.037 0.000 2.343 229 E HA 0.396 4.746 4.350 0.001 0.000 0.260 229 E C -0.715 175.920 176.600 0.059 0.000 0.908 229 E CA -0.307 56.114 56.400 0.035 0.000 0.814 229 E CB 1.453 31.163 29.700 0.017 0.000 1.302 229 E HN 0.639 nan 8.360 nan 0.000 0.408 230 V N 0.775 120.728 119.914 0.065 0.000 3.234 230 V HA 0.893 5.013 4.120 0.001 0.000 0.317 230 V C -0.420 175.769 176.094 0.159 0.000 1.081 230 V CA -0.437 61.905 62.300 0.070 0.000 1.037 230 V CB 1.596 33.447 31.823 0.047 0.000 1.148 230 V HN 0.908 nan 8.190 nan 0.000 0.453 231 H N -0.758 118.321 119.070 0.014 0.000 2.869 231 H HA 0.454 5.010 4.556 0.001 0.000 0.265 231 H C -1.904 173.444 175.328 0.033 0.000 1.227 231 H CA -0.340 55.718 56.048 0.017 0.000 1.677 231 H CB -0.185 29.577 29.762 0.001 0.000 1.927 231 H HN 0.914 nan 8.280 nan 0.000 0.495 232 I N 1.571 122.148 120.570 0.012 0.000 3.078 232 I HA 0.493 4.663 4.170 0.001 0.000 0.318 232 I C -0.415 175.722 176.117 0.034 0.000 1.016 232 I CA -0.032 61.260 61.300 -0.015 0.000 1.130 232 I CB 1.296 39.352 38.000 0.094 0.000 1.397 232 I HN 0.860 nan 8.210 nan 0.000 0.570 233 D N 1.012 121.424 120.400 0.020 0.000 3.182 233 D HA 0.466 5.106 4.640 0.001 0.000 0.352 233 D C -1.252 175.034 176.300 -0.024 0.000 1.421 233 D CA -0.214 53.808 54.000 0.037 0.000 0.912 233 D CB 0.949 41.791 40.800 0.070 0.000 1.461 233 D HN 0.247 nan 8.370 nan 0.000 0.548 234 I N -0.161 120.411 120.570 0.003 0.000 3.580 234 I HA 0.398 4.568 4.170 0.001 0.000 0.296 234 I C 1.317 177.451 176.117 0.028 0.000 1.146 234 I CA -0.900 60.386 61.300 -0.023 0.000 1.051 234 I CB 0.593 38.568 38.000 -0.042 0.000 1.364 234 I HN 0.359 nan 8.210 nan 0.000 0.482 235 R N 1.320 121.833 120.500 0.022 0.000 2.366 235 R HA 0.048 4.389 4.340 0.001 0.000 0.201 235 R C 0.426 176.764 176.300 0.063 0.000 1.057 235 R CA 0.605 56.727 56.100 0.036 0.000 1.086 235 R CB -0.470 29.844 30.300 0.022 0.000 0.914 235 R HN 0.450 nan 8.270 nan 0.000 0.476 236 K N 0.740 121.198 120.400 0.096 0.000 2.167 236 K HA -0.080 4.240 4.320 0.001 0.000 0.203 236 K C 1.959 178.679 176.600 0.201 0.000 1.052 236 K CA 0.455 56.840 56.287 0.164 0.000 0.956 236 K CB -0.322 32.293 32.500 0.191 0.000 0.735 236 K HN 0.178 nan 8.250 nan 0.000 0.451 237 L N 1.714 123.042 121.223 0.175 0.000 2.013 237 L HA -0.147 4.193 4.340 0.001 0.000 0.212 237 L C 2.158 179.090 176.870 0.102 0.000 1.073 237 L CA 1.385 56.336 54.840 0.185 0.000 0.753 237 L CB -0.765 41.394 42.059 0.166 0.000 0.890 237 L HN 0.068 nan 8.230 nan 0.000 0.432 238 L N -0.727 120.519 121.223 0.038 0.000 2.187 238 L HA -0.224 4.116 4.340 0.001 0.000 0.213 238 L C 2.450 179.276 176.870 -0.074 0.000 1.100 238 L CA 1.603 56.423 54.840 -0.034 0.000 0.765 238 L CB -0.450 41.600 42.059 -0.015 0.000 0.904 238 L HN 0.474 nan 8.230 nan 0.000 0.437 239 Q N -1.116 118.673 119.800 -0.018 0.000 1.965 239 Q HA -0.232 4.108 4.340 0.001 0.000 0.200 239 Q C 2.180 178.081 176.000 -0.165 0.000 0.981 239 Q CA 2.122 57.907 55.803 -0.030 0.000 0.834 239 Q CB -0.518 28.276 28.738 0.093 0.000 0.900 239 Q HN 0.659 nan 8.270 nan 0.000 0.426 240 F N 0.538 120.192 119.950 -0.493 0.000 2.269 240 F HA -0.177 4.351 4.527 0.001 0.000 0.301 240 F C 1.676 177.162 175.800 -0.524 0.000 1.082 240 F CA 0.620 58.125 58.000 -0.826 0.000 1.360 240 F CB -0.056 37.904 39.000 -1.732 0.000 1.041 240 F HN 0.025 nan 8.300 nan 0.000 0.512 241 L N 1.232 121.850 121.223 -1.009 0.000 2.131 241 L HA 0.218 4.559 4.340 0.001 0.000 0.206 241 L C 2.557 179.089 176.870 -0.563 0.000 1.087 241 L CA 1.616 55.853 54.840 -1.006 0.000 0.767 241 L CB -1.487 40.210 42.059 -0.604 0.000 0.917 241 L HN 0.248 nan 8.230 nan 0.000 0.441 242 A N -1.011 121.588 122.820 -0.370 0.000 2.125 242 A HA -0.015 4.306 4.320 0.001 0.000 0.219 242 A C 2.107 179.558 177.584 -0.221 0.000 1.156 242 A CA 1.323 53.217 52.037 -0.239 0.000 0.671 242 A CB -1.005 17.900 19.000 -0.158 0.000 0.794 242 A HN 0.472 nan 8.150 nan 0.000 0.459 243 G N -1.524 107.116 108.800 -0.267 0.000 2.986 243 G HA2 0.152 4.113 3.960 0.001 0.000 0.213 243 G HA3 0.152 4.113 3.960 0.001 0.000 0.213 243 G C 0.517 175.290 174.900 -0.212 0.000 1.156 243 G CA -0.201 44.778 45.100 -0.202 0.000 0.763 243 G HN 0.463 nan 8.290 nan 0.000 0.547 244 Q N 0.866 120.490 119.800 -0.293 0.000 2.681 244 Q HA 0.263 4.603 4.340 0.001 0.000 0.222 244 Q C 0.161 176.031 176.000 -0.217 0.000 1.258 244 Q CA 0.037 55.678 55.803 -0.270 0.000 1.014 244 Q CB 0.933 29.443 28.738 -0.381 0.000 1.384 244 Q HN 0.480 nan 8.270 nan 0.000 0.570 245 Q N 0.104 119.802 119.800 -0.169 0.000 2.317 245 Q HA 0.086 4.426 4.340 0.001 0.000 0.220 245 Q C 0.466 176.383 176.000 -0.138 0.000 0.873 245 Q CA 0.211 55.929 55.803 -0.140 0.000 0.936 245 Q CB 1.136 29.806 28.738 -0.113 0.000 1.105 245 Q HN 0.378 nan 8.270 nan 0.000 0.520 246 V N 0.511 120.323 119.914 -0.169 0.000 2.204 246 V HA 0.278 4.398 4.120 0.001 0.000 0.264 246 V C -0.860 175.045 176.094 -0.314 0.000 1.106 246 V CA -1.387 60.774 62.300 -0.232 0.000 0.947 246 V CB -0.427 31.249 31.823 -0.245 0.000 1.164 246 V HN 0.195 nan 8.190 nan 0.000 0.461 247 N N 3.946 122.512 118.700 -0.223 0.000 1.703 247 N HA -0.105 4.636 4.740 0.001 0.000 0.308 247 N C -1.977 173.403 175.510 -0.216 0.000 1.310 247 N CA 0.203 53.142 53.050 -0.185 0.000 0.904 247 N CB -0.762 37.650 38.487 -0.124 0.000 1.234 247 N HN 0.535 nan 8.380 nan 0.000 0.486 248 P HA -0.035 nan 4.420 nan 0.000 0.264 248 P C 0.590 177.920 177.300 0.049 0.000 1.183 248 P CA 0.070 63.138 63.100 -0.053 0.000 0.763 248 P CB 0.502 32.220 31.700 0.030 0.000 0.807 249 T N 1.635 116.309 114.554 0.201 0.000 2.929 249 T HA -0.120 4.230 4.350 0.001 0.000 0.271 249 T C 0.540 175.328 174.700 0.147 0.000 1.085 249 T CA 1.389 63.612 62.100 0.206 0.000 1.125 249 T CB -0.195 68.831 68.868 0.264 0.000 0.874 249 T HN 0.470 nan 8.240 nan 0.000 0.494 250 K N 0.661 121.149 120.400 0.147 0.000 2.541 250 K HA 0.692 5.012 4.320 0.001 0.000 0.250 250 K C -1.375 175.301 176.600 0.126 0.000 0.950 250 K CA -0.548 55.829 56.287 0.151 0.000 0.805 250 K CB 2.503 35.087 32.500 0.139 0.000 1.166 250 K HN 0.075 nan 8.250 nan 0.000 0.430 251 A N 4.021 126.923 122.820 0.137 0.000 2.356 251 A HA 0.796 5.116 4.320 0.001 0.000 0.310 251 A C -1.213 176.413 177.584 0.070 0.000 1.075 251 A CA -0.656 51.448 52.037 0.112 0.000 0.746 251 A CB 0.669 19.733 19.000 0.106 0.000 1.221 251 A HN 0.654 nan 8.150 nan 0.000 0.443 252 L N 0.973 122.217 121.223 0.035 0.000 2.393 252 L HA 0.715 5.055 4.340 0.001 0.000 0.260 252 L C -0.820 175.968 176.870 -0.136 0.000 1.002 252 L CA -0.669 54.102 54.840 -0.115 0.000 0.818 252 L CB 2.558 44.470 42.059 -0.245 0.000 1.369 252 L HN 0.823 nan 8.230 nan 0.000 0.412 253 C N 1.788 120.921 119.300 -0.278 0.000 3.078 253 C HA 0.448 4.908 4.460 0.001 0.000 0.320 253 C C -1.232 173.532 174.990 -0.377 0.000 1.039 253 C CA -0.862 57.835 59.018 -0.536 0.000 1.386 253 C CB -0.315 27.194 27.740 -0.385 0.000 1.836 253 C HN 0.740 nan 8.230 nan 0.000 0.514 254 N N 5.440 123.920 118.700 -0.366 0.000 2.469 254 N HA 0.344 5.084 4.740 0.001 0.000 0.239 254 N C -0.251 175.146 175.510 -0.189 0.000 1.053 254 N CA -0.091 52.839 53.050 -0.200 0.000 0.937 254 N CB 0.845 39.276 38.487 -0.094 0.000 1.163 254 N HN 0.710 nan 8.380 nan 0.000 0.509 255 I N 1.084 121.565 120.570 -0.147 0.000 2.618 255 I HA -0.005 4.165 4.170 0.001 0.000 0.284 255 I C 0.268 176.306 176.117 -0.130 0.000 1.146 255 I CA -0.160 61.071 61.300 -0.116 0.000 1.425 255 I CB 0.551 38.544 38.000 -0.011 0.000 1.383 255 I HN 0.062 nan 8.210 nan 0.000 0.562 256 V N 7.285 127.093 119.914 -0.176 0.000 2.313 256 V HA 0.166 4.286 4.120 0.001 0.000 0.278 256 V C 0.651 176.641 176.094 -0.174 0.000 1.017 256 V CA -0.592 61.612 62.300 -0.159 0.000 0.823 256 V CB 0.845 32.580 31.823 -0.146 0.000 1.010 256 V HN 0.889 nan 8.190 nan 0.000 0.443 257 N N 4.402 123.012 118.700 -0.150 0.000 2.702 257 N HA -0.254 4.486 4.740 0.001 0.000 0.261 257 N C 0.871 176.313 175.510 -0.113 0.000 0.965 257 N CA 1.280 54.245 53.050 -0.141 0.000 0.795 257 N CB -0.732 37.667 38.487 -0.146 0.000 0.909 257 N HN 1.003 nan 8.380 nan 0.000 0.546 258 N N -1.628 117.011 118.700 -0.102 0.000 2.753 258 N HA -0.225 4.516 4.740 0.001 0.000 0.251 258 N C 0.239 175.684 175.510 -0.108 0.000 1.097 258 N CA 1.868 54.890 53.050 -0.048 0.000 0.786 258 N CB -0.144 38.348 38.487 0.008 0.000 1.137 258 N HN 0.428 nan 8.380 nan 0.000 0.566 259 K N -1.202 119.066 120.400 -0.220 0.000 2.590 259 K HA 0.308 4.628 4.320 0.001 0.000 0.218 259 K C 0.204 176.668 176.600 -0.227 0.000 1.536 259 K CA 0.076 56.257 56.287 -0.176 0.000 1.013 259 K CB 0.397 32.839 32.500 -0.095 0.000 1.265 259 K HN 0.336 nan 8.250 nan 0.000 0.603 260 M N 0.481 119.892 119.600 -0.314 0.000 2.762 260 M HA 0.418 4.899 4.480 0.001 0.000 0.306 260 M C -1.176 174.888 176.300 -0.393 0.000 1.223 260 M CA -0.919 54.242 55.300 -0.231 0.000 0.896 260 M CB 2.463 34.983 32.600 -0.134 0.000 1.684 260 M HN -0.282 nan 8.290 nan 0.000 0.491 261 V N 1.598 121.408 119.914 -0.174 0.000 2.668 261 V HA 0.371 4.491 4.120 0.001 0.000 0.304 261 V C -1.378 174.587 176.094 -0.215 0.000 1.071 261 V CA -0.441 61.761 62.300 -0.163 0.000 0.894 261 V CB 2.037 33.898 31.823 0.064 0.000 1.008 261 V HN 0.865 nan 8.190 nan 0.000 0.425 262 H N 4.896 123.639 119.070 -0.545 0.000 2.502 262 H HA 0.654 5.210 4.556 0.001 0.000 0.338 262 H C -1.693 173.103 175.328 -0.886 0.000 1.155 262 H CA -0.689 54.938 56.048 -0.700 0.000 1.237 262 H CB 1.673 31.093 29.762 -0.571 0.000 1.534 262 H HN 0.518 nan 8.280 nan 0.000 0.523 263 F N 1.675 121.221 119.950 -0.672 0.000 2.547 263 F HA 0.119 4.647 4.527 0.001 0.000 0.316 263 F C -0.433 174.955 175.800 -0.687 0.000 1.121 263 F CA -0.860 56.766 58.000 -0.624 0.000 0.911 263 F CB 1.836 40.475 39.000 -0.602 0.000 1.179 263 F HN 0.504 nan 8.300 nan 0.000 0.443 264 D N 3.949 124.133 120.400 -0.361 0.000 2.458 264 D HA 0.313 4.953 4.640 0.001 0.000 0.258 264 D C -1.361 174.940 176.300 0.001 0.000 1.134 264 D CA -0.223 53.651 54.000 -0.209 0.000 0.915 264 D CB 0.440 41.086 40.800 -0.256 0.000 1.028 264 D HN 0.125 nan 8.370 nan 0.000 0.508 265 L N 3.827 125.104 121.223 0.092 0.000 2.275 265 L HA 0.489 4.830 4.340 0.001 0.000 0.288 265 L C -0.276 176.672 176.870 0.131 0.000 1.046 265 L CA -1.055 53.859 54.840 0.124 0.000 0.805 265 L CB 0.589 42.738 42.059 0.150 0.000 1.193 265 L HN 0.442 nan 8.230 nan 0.000 0.426 266 L N 2.804 124.105 121.223 0.129 0.000 2.406 266 L HA 0.629 4.969 4.340 0.001 0.000 0.272 266 L C -1.026 175.942 176.870 0.165 0.000 0.980 266 L CA -0.408 54.513 54.840 0.135 0.000 0.831 266 L CB 1.782 43.913 42.059 0.120 0.000 1.253 266 L HN 0.590 nan 8.230 nan 0.000 0.406 267 H N 2.384 121.492 119.070 0.062 0.000 2.800 267 H HA 0.680 5.237 4.556 0.001 0.000 0.322 267 H C 0.253 175.611 175.328 0.051 0.000 0.979 267 H CA 0.505 56.581 56.048 0.047 0.000 1.277 267 H CB 0.887 30.666 29.762 0.029 0.000 1.484 267 H HN 0.947 nan 8.280 nan 0.000 0.512 268 E N 2.120 122.014 120.200 -0.510 0.000 3.509 268 E HA -0.294 4.056 4.350 0.001 0.000 0.270 268 E C 0.379 176.907 176.600 -0.121 0.000 1.485 268 E CA 1.889 58.056 56.400 -0.387 0.000 2.150 268 E CB -0.790 28.560 29.700 -0.584 0.000 2.030 268 E HN 0.869 nan 8.360 nan 0.000 0.478 269 D N -0.709 119.680 120.400 -0.018 0.000 2.218 269 D HA -0.071 4.569 4.640 0.001 0.000 0.204 269 D C 0.822 177.172 176.300 0.083 0.000 0.976 269 D CA 1.508 55.559 54.000 0.085 0.000 0.853 269 D CB -0.380 40.530 40.800 0.183 0.000 0.939 269 D HN 0.284 nan 8.370 nan 0.000 0.481 270 V N 0.768 120.731 119.914 0.082 0.000 2.304 270 V HA 0.279 4.399 4.120 0.001 0.000 0.262 270 V C 0.371 176.502 176.094 0.061 0.000 1.061 270 V CA -1.061 61.265 62.300 0.044 0.000 0.872 270 V CB 0.602 32.422 31.823 -0.005 0.000 1.077 270 V HN -0.015 nan 8.190 nan 0.000 0.480 271 S N 5.848 121.584 115.700 0.061 0.000 2.545 271 S HA 0.734 5.205 4.470 0.001 0.000 0.275 271 S C -0.721 173.917 174.600 0.063 0.000 1.299 271 S CA -0.558 57.701 58.200 0.097 0.000 1.048 271 S CB 1.473 64.769 63.200 0.159 0.000 0.938 271 S HN 0.936 nan 8.310 nan 0.000 0.496 272 L N 2.054 123.353 121.223 0.125 0.000 2.436 272 L HA 0.628 4.969 4.340 0.001 0.000 0.268 272 L C -1.153 175.866 176.870 0.247 0.000 0.974 272 L CA -0.398 54.529 54.840 0.145 0.000 0.826 272 L CB 2.238 44.370 42.059 0.122 0.000 1.291 272 L HN 0.789 nan 8.230 nan 0.000 0.406 273 Q N 2.763 122.782 119.800 0.365 0.000 2.340 273 Q HA 0.492 4.832 4.340 0.001 0.000 0.268 273 Q C -2.053 174.214 176.000 0.444 0.000 1.031 273 Q CA -0.282 55.770 55.803 0.416 0.000 0.804 273 Q CB 2.012 31.175 28.738 0.708 0.000 1.286 273 Q HN 0.546 nan 8.270 nan 0.000 0.448 274 Y N 2.580 122.951 120.300 0.118 0.000 2.470 274 Y HA 0.615 5.166 4.550 0.000 0.000 0.341 274 Y C -1.812 174.089 175.900 0.003 0.000 1.021 274 Y CA -0.946 57.234 58.100 0.134 0.000 1.025 274 Y CB 1.240 39.712 38.460 0.019 0.000 1.266 274 Y HN 0.651 nan 8.280 nan 0.000 0.448 275 F N 7.219 127.053 119.950 -0.192 0.000 2.513 275 F HA 0.496 5.024 4.527 0.000 0.000 0.358 275 F C -0.749 174.986 175.800 -0.109 0.000 1.118 275 F CA -0.687 57.273 58.000 -0.068 0.000 1.037 275 F CB 1.007 39.940 39.000 -0.111 0.000 1.276 275 F HN 0.255 nan 8.300 nan 0.000 0.446 276 I N 5.024 125.711 120.570 0.195 0.000 2.315 276 I HA 0.393 4.563 4.170 0.001 0.000 0.291 276 I C -2.362 173.831 176.117 0.127 0.000 1.006 276 I CA -2.142 59.269 61.300 0.184 0.000 1.265 276 I CB 0.734 38.904 38.000 0.284 0.000 1.387 276 I HN 0.259 nan 8.210 nan 0.000 0.475 277 P HA 0.117 nan 4.420 nan 0.000 0.274 277 P C 0.148 177.496 177.300 0.080 0.000 1.260 277 P CA -0.161 62.966 63.100 0.045 0.000 0.793 277 P CB 0.876 32.588 31.700 0.021 0.000 1.048 278 A N 0.253 123.110 122.820 0.061 0.000 2.108 278 A HA 0.187 4.507 4.320 0.001 0.000 0.206 278 A C 0.113 177.763 177.584 0.109 0.000 1.212 278 A CA 0.725 52.842 52.037 0.134 0.000 0.843 278 A CB -0.159 18.909 19.000 0.113 0.000 0.902 278 A HN 0.337 nan 8.150 nan 0.000 0.477 279 L N 1.108 122.368 121.223 0.060 0.000 2.307 279 L HA 0.528 4.868 4.340 0.001 0.000 0.284 279 L C 0.884 177.764 176.870 0.017 0.000 1.023 279 L CA 0.386 55.257 54.840 0.051 0.000 0.810 279 L CB -0.072 42.017 42.059 0.050 0.000 1.231 279 L HN 0.697 nan 8.230 nan 0.000 0.423 280 S N 0.000 115.693 115.700 -0.011 0.000 2.498 280 S HA 0.000 4.470 4.470 0.001 0.000 0.327 280 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 280 S CB 0.000 63.204 63.200 0.006 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517