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 3fsg_1_C DATA FIRST_RESID 2 DATA SEQUENCE KEYLTRSNIS YFSIGSGTPI IFLHGLSLDK QSTXLFFEPL SNVGQYQRIY DATA SEQUENCE LDLPGXGNSD PISPSTSDNV LETLIEAIEE IIGARRFILY GHSYGGYLAQ DATA SEQUENCE AIAFHLKDQT LGVFLTCPVI TADHSKRLTG KHINILEEDI NPVENKEYFA DATA SEQUENCE DFLSXNVIIN NQAWHDYQNL IIPGLQKEDK TFIDQLQNNY SFTFEEKLKN DATA SEQUENCE INYQFPFKIX VGRNDQVVGY QEQLKLINHN ENGEIVLLNR TGHNLXIDQR DATA SEQUENCE EAVGFHFDLF LDELN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.466 176.600 -0.224 0.000 0.988 2 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 2 K CB 0.000 32.246 32.500 -0.423 0.000 1.064 3 E N 3.000 123.071 120.200 -0.216 0.000 2.204 3 E HA 0.360 4.696 4.350 -0.023 0.000 0.276 3 E C -1.368 174.943 176.600 -0.482 0.000 0.974 3 E CA -0.565 55.707 56.400 -0.214 0.000 0.815 3 E CB 0.784 30.429 29.700 -0.091 0.000 1.119 3 E HN 0.410 nan 8.360 nan 0.000 0.393 4 Y N 2.201 122.238 120.300 -0.438 0.000 2.587 4 Y HA 0.570 5.106 4.550 -0.024 0.000 0.337 4 Y C -0.618 175.037 175.900 -0.410 0.000 1.065 4 Y CA -1.012 56.757 58.100 -0.553 0.000 1.126 4 Y CB 1.644 39.337 38.460 -1.279 0.000 1.279 4 Y HN 0.427 nan 8.280 nan 0.000 0.489 5 L N 1.504 122.756 121.223 0.049 0.000 2.464 5 L HA 0.550 4.876 4.340 -0.023 0.000 0.266 5 L C -0.180 176.843 176.870 0.256 0.000 0.965 5 L CA -0.436 54.494 54.840 0.150 0.000 0.833 5 L CB 1.771 43.867 42.059 0.061 0.000 1.296 5 L HN 0.787 nan 8.230 nan 0.000 0.405 6 T N 0.686 115.411 114.554 0.284 0.000 2.788 6 T HA 0.348 4.684 4.350 -0.023 0.000 0.287 6 T C 1.168 175.925 174.700 0.095 0.000 1.007 6 T CA -0.330 61.877 62.100 0.177 0.000 1.005 6 T CB 0.674 69.594 68.868 0.088 0.000 1.012 6 T HN 0.693 nan 8.240 nan 0.000 0.530 7 R N 0.403 120.941 120.500 0.063 0.000 2.193 7 R HA -0.040 4.286 4.340 -0.023 0.000 0.229 7 R C 2.304 178.622 176.300 0.031 0.000 1.110 7 R CA 1.319 57.443 56.100 0.041 0.000 0.988 7 R CB -0.386 29.931 30.300 0.028 0.000 0.871 7 R HN 0.817 nan 8.270 nan 0.000 0.458 8 S N 0.623 116.339 115.700 0.027 0.000 2.631 8 S HA 0.051 4.507 4.470 -0.023 0.000 0.217 8 S C 0.210 174.824 174.600 0.024 0.000 0.958 8 S CA -0.343 57.868 58.200 0.018 0.000 0.920 8 S CB -0.088 63.114 63.200 0.004 0.000 0.776 8 S HN 0.263 nan 8.310 nan 0.000 0.517 9 N N 1.096 119.819 118.700 0.038 0.000 2.740 9 N HA -0.107 4.619 4.740 -0.023 0.000 0.248 9 N C -1.075 174.460 175.510 0.041 0.000 1.062 9 N CA 0.597 53.668 53.050 0.035 0.000 0.704 9 N CB -1.268 37.227 38.487 0.013 0.000 0.968 9 N HN 0.424 nan 8.380 nan 0.000 0.547 10 I N 0.531 121.144 120.570 0.072 0.000 2.339 10 I HA 0.156 4.312 4.170 -0.023 0.000 0.290 10 I C 0.917 177.143 176.117 0.180 0.000 0.994 10 I CA -0.415 60.941 61.300 0.094 0.000 1.191 10 I CB 1.565 39.602 38.000 0.062 0.000 1.343 10 I HN -0.003 nan 8.210 nan 0.000 0.458 11 S N 7.661 123.438 115.700 0.129 0.000 2.548 11 S HA 0.525 4.981 4.470 -0.023 0.000 0.277 11 S C -0.807 173.890 174.600 0.162 0.000 1.315 11 S CA -0.045 58.205 58.200 0.084 0.000 1.050 11 S CB 0.188 63.371 63.200 -0.028 0.000 0.918 11 S HN 0.467 nan 8.310 nan 0.000 0.497 12 Y N 1.661 121.918 120.300 -0.072 0.000 2.624 12 Y HA 0.741 5.276 4.550 -0.025 0.000 0.334 12 Y C -1.896 173.993 175.900 -0.018 0.000 1.155 12 Y CA -1.635 56.434 58.100 -0.052 0.000 1.046 12 Y CB 0.495 38.998 38.460 0.071 0.000 1.316 12 Y HN 0.402 nan 8.280 nan 0.000 0.457 13 F N 1.283 121.464 119.950 0.385 0.000 2.470 13 F HA 0.725 5.239 4.527 -0.021 0.000 0.329 13 F C 0.172 176.278 175.800 0.510 0.000 1.072 13 F CA -0.991 57.224 58.000 0.358 0.000 0.989 13 F CB 2.244 41.434 39.000 0.318 0.000 1.193 13 F HN 0.558 nan 8.300 nan 0.000 0.481 14 S N 3.287 119.387 115.700 0.667 0.000 2.776 14 S HA 0.754 5.210 4.470 -0.023 0.000 0.284 14 S C -1.230 173.582 174.600 0.353 0.000 1.160 14 S CA -0.422 58.039 58.200 0.434 0.000 1.051 14 S CB 0.035 63.396 63.200 0.269 0.000 1.037 14 S HN 0.489 nan 8.310 nan 0.000 0.485 15 I N 4.249 124.995 120.570 0.293 0.000 2.436 15 I HA 0.769 4.925 4.170 -0.023 0.000 0.289 15 I C 0.741 176.964 176.117 0.177 0.000 1.010 15 I CA -0.338 61.097 61.300 0.226 0.000 1.098 15 I CB 1.522 39.654 38.000 0.221 0.000 1.266 15 I HN 0.973 nan 8.210 nan 0.000 0.434 16 G N 3.958 112.841 108.800 0.138 0.000 2.660 16 G HA2 -0.101 3.845 3.960 -0.023 0.000 0.247 16 G HA3 -0.101 3.845 3.960 -0.023 0.000 0.247 16 G C -0.754 174.199 174.900 0.087 0.000 1.328 16 G CA -0.679 44.486 45.100 0.109 0.000 0.884 16 G HN 0.656 nan 8.290 nan 0.000 0.531 17 S N -0.391 115.346 115.700 0.062 0.000 2.548 17 S HA 0.998 5.454 4.470 -0.023 0.000 0.286 17 S C 0.645 175.250 174.600 0.009 0.000 1.098 17 S CA 0.971 59.192 58.200 0.035 0.000 0.930 17 S CB 1.450 64.661 63.200 0.019 0.000 1.070 17 S HN 2.676 nan 8.310 nan 0.000 0.480 18 G N 1.252 110.051 108.800 -0.001 0.000 2.265 18 G HA2 0.003 3.949 3.960 -0.023 0.000 0.246 18 G HA3 0.003 3.949 3.960 -0.023 0.000 0.246 18 G C -0.740 174.154 174.900 -0.010 0.000 1.299 18 G CA -0.641 44.431 45.100 -0.046 0.000 1.117 18 G HN 0.743 nan 8.290 nan 0.000 0.485 19 T N 4.238 118.770 114.554 -0.037 0.000 2.916 19 T HA 0.490 4.826 4.350 -0.023 0.000 0.303 19 T C -2.197 172.603 174.700 0.166 0.000 1.025 19 T CA 0.213 62.349 62.100 0.060 0.000 1.142 19 T CB 1.252 70.170 68.868 0.082 0.000 0.947 19 T HN 0.472 nan 8.240 nan 0.000 0.544 20 P HA 0.398 nan 4.420 nan 0.000 0.286 20 P C -0.722 176.635 177.300 0.094 0.000 1.269 20 P CA -0.421 62.743 63.100 0.106 0.000 0.787 20 P CB 0.540 32.274 31.700 0.057 0.000 0.920 21 I N 4.210 124.794 120.570 0.022 0.000 2.330 21 I HA 0.311 4.467 4.170 -0.023 0.000 0.289 21 I C 0.316 176.258 176.117 -0.291 0.000 1.001 21 I CA -0.834 60.363 61.300 -0.171 0.000 1.193 21 I CB 1.090 38.904 38.000 -0.310 0.000 1.345 21 I HN 0.055 nan 8.210 nan 0.000 0.461 22 I N 6.800 127.201 120.570 -0.282 0.000 2.297 22 I HA 0.274 4.430 4.170 -0.023 0.000 0.291 22 I C -0.353 175.603 176.117 -0.268 0.000 1.033 22 I CA -0.337 60.823 61.300 -0.232 0.000 1.253 22 I CB 0.033 37.891 38.000 -0.235 0.000 1.396 22 I HN 0.335 nan 8.210 nan 0.000 0.476 23 F N 6.788 126.714 119.950 -0.040 0.000 2.405 23 F HA 0.474 4.986 4.527 -0.025 0.000 0.355 23 F C 0.241 176.172 175.800 0.218 0.000 1.121 23 F CA -0.503 57.577 58.000 0.134 0.000 1.112 23 F CB 1.029 40.076 39.000 0.078 0.000 1.126 23 F HN 0.167 nan 8.300 nan 0.000 0.481 24 L N 4.396 125.852 121.223 0.388 0.000 2.313 24 L HA 0.454 4.780 4.340 -0.023 0.000 0.283 24 L C -0.183 176.848 176.870 0.268 0.000 1.013 24 L CA -1.066 53.892 54.840 0.198 0.000 0.816 24 L CB 1.280 43.359 42.059 0.033 0.000 1.236 24 L HN 0.658 nan 8.230 nan 0.000 0.419 25 H N 0.998 120.275 119.070 0.346 0.000 2.500 25 H HA 0.702 5.242 4.556 -0.027 0.000 0.351 25 H C 0.334 175.864 175.328 0.336 0.000 1.281 25 H CA -0.567 55.699 56.048 0.364 0.000 1.368 25 H CB 0.532 30.471 29.762 0.295 0.000 1.616 25 H HN 0.551 nan 8.280 nan 0.000 0.591 26 G N -0.380 108.789 108.800 0.614 0.000 2.599 26 G HA2 0.306 4.252 3.960 -0.023 0.000 0.264 26 G HA3 0.306 4.252 3.960 -0.023 0.000 0.264 26 G C -0.661 174.559 174.900 0.532 0.000 1.200 26 G CA -0.797 44.594 45.100 0.486 0.000 0.896 26 G HN 0.714 nan 8.290 nan 0.000 0.536 27 L N 0.276 121.752 121.223 0.423 0.000 2.499 27 L HA 0.226 4.552 4.340 -0.023 0.000 0.273 27 L C 1.242 178.272 176.870 0.267 0.000 1.195 27 L CA 1.804 56.845 54.840 0.336 0.000 0.882 27 L CB 0.670 42.848 42.059 0.198 0.000 1.133 27 L HN 0.821 nan 8.230 nan 0.000 0.483 28 S N 1.562 117.406 115.700 0.240 0.000 2.596 28 S HA -0.193 4.263 4.470 -0.023 0.000 0.260 28 S C 0.314 174.976 174.600 0.104 0.000 1.282 28 S CA 1.216 59.511 58.200 0.158 0.000 1.357 28 S CB -1.749 61.528 63.200 0.129 0.000 1.674 28 S HN 0.551 nan 8.310 nan 0.000 0.641 29 L N 1.688 122.982 121.223 0.118 0.000 2.657 29 L HA 0.648 4.974 4.340 -0.023 0.000 0.240 29 L C 0.602 177.214 176.870 -0.430 0.000 1.151 29 L CA -0.476 54.331 54.840 -0.055 0.000 0.831 29 L CB 0.360 42.466 42.059 0.078 0.000 1.539 29 L HN 0.395 nan 8.230 nan 0.000 0.511 30 D N -1.845 118.229 120.400 -0.542 0.000 2.812 30 D HA 0.109 4.735 4.640 -0.023 0.000 0.318 30 D C -0.206 175.876 176.300 -0.364 0.000 1.234 30 D CA -0.718 52.843 54.000 -0.731 0.000 0.989 30 D CB 0.745 41.379 40.800 -0.277 0.000 1.442 30 D HN 0.466 nan 8.370 nan 0.000 0.537 31 K N -0.730 119.638 120.400 -0.052 0.000 2.504 31 K HA -0.037 4.269 4.320 -0.023 0.000 0.195 31 K C 1.073 177.753 176.600 0.133 0.000 1.036 31 K CA 0.609 57.007 56.287 0.186 0.000 0.984 31 K CB -0.067 32.575 32.500 0.237 0.000 0.788 31 K HN 0.164 nan 8.250 nan 0.000 0.488 32 Q N 1.412 121.245 119.800 0.055 0.000 2.167 32 Q HA -0.117 4.209 4.340 -0.023 0.000 0.202 32 Q C 2.318 178.289 176.000 -0.048 0.000 0.970 32 Q CA 1.927 57.735 55.803 0.008 0.000 0.855 32 Q CB -0.180 28.540 28.738 -0.029 0.000 0.911 32 Q HN 0.604 nan 8.270 nan 0.000 0.438 33 S N 0.438 116.117 115.700 -0.035 0.000 2.383 33 S HA -0.087 4.369 4.470 -0.023 0.000 0.227 33 S C 1.447 176.049 174.600 0.002 0.000 1.026 33 S CA 1.041 59.220 58.200 -0.035 0.000 0.981 33 S CB -0.718 62.473 63.200 -0.015 0.000 0.818 33 S HN 0.471 nan 8.310 nan 0.000 0.472 37 F N 0.944 120.696 119.950 -0.330 0.000 2.147 37 F HA 0.064 4.578 4.527 -0.022 0.000 0.291 37 F C 1.955 177.446 175.800 -0.515 0.000 1.093 37 F CA 1.685 59.420 58.000 -0.441 0.000 1.263 37 F CB 0.020 38.652 39.000 -0.614 0.000 1.036 37 F HN -0.101 nan 8.300 nan 0.000 0.481 38 F N 0.532 120.350 119.950 -0.221 0.000 2.335 38 F HA -0.027 4.485 4.527 -0.025 0.000 0.296 38 F C 2.329 177.999 175.800 -0.217 0.000 1.091 38 F CA 0.682 58.514 58.000 -0.280 0.000 1.399 38 F CB -0.601 38.188 39.000 -0.351 0.000 1.067 38 F HN -0.111 nan 8.300 nan 0.000 0.520 39 E N 0.596 120.755 120.200 -0.068 0.000 2.118 39 E HA -0.152 4.184 4.350 -0.023 0.000 0.195 39 E C -0.356 176.203 176.600 -0.068 0.000 0.992 39 E CA 1.307 57.681 56.400 -0.043 0.000 0.804 39 E CB -1.652 27.982 29.700 -0.109 0.000 0.741 39 E HN 0.349 nan 8.360 nan 0.000 0.458 40 P HA -0.025 nan 4.420 nan 0.000 0.216 40 P C 0.887 178.101 177.300 -0.142 0.000 1.154 40 P CA 0.773 63.787 63.100 -0.143 0.000 0.857 40 P CB -0.138 31.445 31.700 -0.194 0.000 0.787 41 L N 1.484 122.566 121.223 -0.236 0.000 2.384 41 L HA 0.472 4.798 4.340 -0.023 0.000 0.258 41 L C 0.618 177.468 176.870 -0.034 0.000 1.266 41 L CA -0.166 54.558 54.840 -0.193 0.000 1.162 41 L CB -1.787 40.026 42.059 -0.409 0.000 1.375 41 L HN 0.157 nan 8.230 nan 0.000 0.420 42 S N -0.253 115.460 115.700 0.022 0.000 2.647 42 S HA 0.399 4.855 4.470 -0.023 0.000 0.300 42 S C -0.038 174.625 174.600 0.106 0.000 1.129 42 S CA -0.438 57.824 58.200 0.104 0.000 1.029 42 S CB 0.826 64.083 63.200 0.095 0.000 1.007 42 S HN 0.634 nan 8.310 nan 0.000 0.484 43 N N 2.337 121.118 118.700 0.136 0.000 2.458 43 N HA 0.200 4.926 4.740 -0.023 0.000 0.274 43 N C 0.928 176.558 175.510 0.200 0.000 1.242 43 N CA -0.165 52.963 53.050 0.130 0.000 0.904 43 N CB 0.344 38.883 38.487 0.087 0.000 1.206 43 N HN 0.633 nan 8.380 nan 0.000 0.510 44 V N -3.419 116.630 119.914 0.224 0.000 3.650 44 V HA 0.344 4.450 4.120 -0.023 0.000 0.271 44 V C 2.049 178.364 176.094 0.368 0.000 1.281 44 V CA 0.739 63.218 62.300 0.298 0.000 1.120 44 V CB -0.268 31.723 31.823 0.280 0.000 0.856 44 V HN 0.201 nan 8.190 nan 0.000 0.443 45 G N 0.087 109.030 108.800 0.237 0.000 2.545 45 G HA2 -0.304 3.642 3.960 -0.023 0.000 0.222 45 G HA3 -0.304 3.642 3.960 -0.023 0.000 0.222 45 G C 1.427 176.400 174.900 0.122 0.000 1.126 45 G CA 1.150 46.344 45.100 0.157 0.000 0.754 45 G HN 0.562 nan 8.290 nan 0.000 0.583 46 Q N -0.477 119.374 119.800 0.085 0.000 2.282 46 Q HA 0.178 4.504 4.340 -0.023 0.000 0.205 46 Q C -0.635 175.167 176.000 -0.329 0.000 0.915 46 Q CA -0.117 55.600 55.803 -0.143 0.000 0.949 46 Q CB 0.196 28.778 28.738 -0.260 0.000 1.035 46 Q HN 0.588 nan 8.270 nan 0.000 0.484 47 Y N -0.601 119.727 120.300 0.046 0.000 2.587 47 Y HA 0.278 4.814 4.550 -0.023 0.000 0.337 47 Y C 0.036 175.974 175.900 0.063 0.000 1.065 47 Y CA -1.012 57.117 58.100 0.048 0.000 1.126 47 Y CB 1.147 39.648 38.460 0.067 0.000 1.279 47 Y HN -0.150 nan 8.280 nan 0.000 0.489 48 Q N 2.021 121.951 119.800 0.217 0.000 2.360 48 Q HA 0.392 4.718 4.340 -0.023 0.000 0.254 48 Q C -1.219 174.875 176.000 0.156 0.000 0.975 48 Q CA -0.809 55.086 55.803 0.152 0.000 0.912 48 Q CB 0.473 29.265 28.738 0.091 0.000 1.212 48 Q HN 0.555 nan 8.270 nan 0.000 0.452 49 R N 3.899 124.495 120.500 0.160 0.000 2.202 49 R HA 0.426 4.752 4.340 -0.023 0.000 0.334 49 R C -0.775 175.494 176.300 -0.052 0.000 1.036 49 R CA 0.041 56.187 56.100 0.076 0.000 0.878 49 R CB 0.742 31.108 30.300 0.110 0.000 1.067 49 R HN 0.564 nan 8.270 nan 0.000 0.457 50 I N 4.192 124.702 120.570 -0.099 0.000 2.382 50 I HA 0.259 4.415 4.170 -0.023 0.000 0.285 50 I C -0.825 175.285 176.117 -0.012 0.000 1.007 50 I CA -0.755 60.548 61.300 0.005 0.000 1.142 50 I CB 0.912 38.896 38.000 -0.026 0.000 1.289 50 I HN 0.492 nan 8.210 nan 0.000 0.453 51 Y N 6.661 127.200 120.300 0.399 0.000 2.417 51 Y HA 0.496 5.031 4.550 -0.025 0.000 0.336 51 Y C -0.079 176.003 175.900 0.303 0.000 0.961 51 Y CA -0.631 57.690 58.100 0.368 0.000 1.215 51 Y CB 0.784 39.457 38.460 0.354 0.000 1.120 51 Y HN 0.324 nan 8.280 nan 0.000 0.499 52 L N 3.665 125.106 121.223 0.363 0.000 2.334 52 L HA 0.382 4.708 4.340 -0.023 0.000 0.277 52 L C -0.333 176.725 176.870 0.314 0.000 1.075 52 L CA -0.739 54.255 54.840 0.256 0.000 0.804 52 L CB 0.989 43.121 42.059 0.121 0.000 1.174 52 L HN 0.496 nan 8.230 nan 0.000 0.438 53 D N 3.174 123.730 120.400 0.260 0.000 2.249 53 D HA 0.348 4.974 4.640 -0.023 0.000 0.246 53 D C 0.063 176.533 176.300 0.284 0.000 1.114 53 D CA -0.253 53.959 54.000 0.354 0.000 0.854 53 D CB 1.582 42.486 40.800 0.173 0.000 1.132 53 D HN 0.234 nan 8.370 nan 0.000 0.461 54 L N 3.503 124.936 121.223 0.350 0.000 2.483 54 L HA 0.144 4.470 4.340 -0.023 0.000 0.275 54 L C -1.858 175.122 176.870 0.183 0.000 1.220 54 L CA -1.488 53.467 54.840 0.192 0.000 0.833 54 L CB -0.245 41.919 42.059 0.175 0.000 1.102 54 L HN 0.100 nan 8.230 nan 0.000 0.490 55 P HA 0.025 nan 4.420 nan 0.000 0.263 55 P C 0.289 177.488 177.300 -0.168 0.000 1.175 55 P CA 0.912 63.977 63.100 -0.058 0.000 0.761 55 P CB 0.370 32.039 31.700 -0.051 0.000 0.794 59 N N 0.984 119.673 118.700 -0.018 0.000 2.279 59 N HA 0.316 5.042 4.740 -0.023 0.000 0.226 59 N C -0.131 175.372 175.510 -0.011 0.000 1.126 59 N CA 0.086 53.122 53.050 -0.023 0.000 0.846 59 N CB 1.027 39.485 38.487 -0.048 0.000 1.050 59 N HN 0.217 nan 8.380 nan 0.000 0.502 60 S N 0.856 116.560 115.700 0.007 0.000 2.525 60 S HA 0.205 4.661 4.470 -0.023 0.000 0.278 60 S C -0.087 174.488 174.600 -0.041 0.000 1.234 60 S CA -0.650 57.553 58.200 0.005 0.000 1.058 60 S CB 1.417 64.640 63.200 0.038 0.000 0.983 60 S HN 0.118 nan 8.310 nan 0.000 0.495 61 D N 4.260 124.627 120.400 -0.054 0.000 2.399 61 D HA 0.203 4.829 4.640 -0.023 0.000 0.241 61 D C -1.840 174.335 176.300 -0.208 0.000 1.133 61 D CA -1.013 52.932 54.000 -0.092 0.000 0.890 61 D CB 0.252 41.016 40.800 -0.061 0.000 1.201 61 D HN 0.230 nan 8.370 nan 0.000 0.432 62 P HA 0.195 nan 4.420 nan 0.000 0.273 62 P C -0.272 176.831 177.300 -0.329 0.000 1.250 62 P CA -0.246 62.485 63.100 -0.616 0.000 0.793 62 P CB 0.705 32.145 31.700 -0.433 0.000 1.011 63 I N -3.515 116.887 120.570 -0.280 0.000 2.969 63 I HA 0.639 4.795 4.170 -0.023 0.000 0.307 63 I C -1.047 175.196 176.117 0.210 0.000 1.149 63 I CA -1.016 60.301 61.300 0.029 0.000 1.008 63 I CB 2.468 40.508 38.000 0.066 0.000 1.232 63 I HN 0.082 nan 8.210 nan 0.000 0.435 64 S N 3.346 119.134 115.700 0.147 0.000 2.557 64 S HA 0.628 5.084 4.470 -0.023 0.000 0.291 64 S C -2.431 172.239 174.600 0.117 0.000 1.116 64 S CA -0.862 57.425 58.200 0.144 0.000 0.992 64 S CB 1.560 64.822 63.200 0.104 0.000 1.028 64 S HN 0.672 nan 8.310 nan 0.000 0.484 65 P HA 0.240 nan 4.420 nan 0.000 0.273 65 P C -0.573 176.838 177.300 0.184 0.000 1.250 65 P CA -0.563 62.613 63.100 0.127 0.000 0.793 65 P CB 0.395 32.152 31.700 0.096 0.000 1.011 66 S N -1.109 114.683 115.700 0.154 0.000 3.158 66 S HA 0.410 4.866 4.470 -0.023 0.000 0.215 66 S C 0.260 174.870 174.600 0.017 0.000 1.359 66 S CA -0.558 57.717 58.200 0.125 0.000 0.974 66 S CB -1.043 62.128 63.200 -0.050 0.000 1.336 66 S HN 0.690 nan 8.310 nan 0.000 0.488 67 T N -1.638 112.989 114.554 0.122 0.000 2.906 67 T HA 0.515 4.851 4.350 -0.023 0.000 0.295 67 T C 0.940 175.764 174.700 0.208 0.000 1.061 67 T CA -0.686 61.489 62.100 0.124 0.000 1.000 67 T CB 1.474 70.416 68.868 0.123 0.000 1.103 67 T HN 0.076 nan 8.240 nan 0.000 0.486 68 S N 0.937 116.760 115.700 0.206 0.000 2.383 68 S HA -0.118 4.338 4.470 -0.023 0.000 0.229 68 S C 1.515 176.353 174.600 0.396 0.000 1.030 68 S CA 1.456 59.818 58.200 0.270 0.000 1.002 68 S CB -0.543 62.637 63.200 -0.033 0.000 0.829 68 S HN 0.818 nan 8.310 nan 0.000 0.467 69 D N 1.113 121.721 120.400 0.347 0.000 2.149 69 D HA -0.096 4.530 4.640 -0.023 0.000 0.198 69 D C 1.719 178.157 176.300 0.230 0.000 0.990 69 D CA 0.840 55.038 54.000 0.331 0.000 0.839 69 D CB -0.438 40.512 40.800 0.249 0.000 0.948 69 D HN 0.465 nan 8.370 nan 0.000 0.460 70 N N -0.147 118.680 118.700 0.212 0.000 2.333 70 N HA -0.077 4.649 4.740 -0.023 0.000 0.178 70 N C 1.761 177.382 175.510 0.186 0.000 1.018 70 N CA 0.169 53.322 53.050 0.172 0.000 0.882 70 N CB 0.420 39.008 38.487 0.168 0.000 0.984 70 N HN -0.092 nan 8.380 nan 0.000 0.434 71 V N 1.873 121.941 119.914 0.256 0.000 2.287 71 V HA -0.238 3.868 4.120 -0.023 0.000 0.248 71 V C 2.437 178.631 176.094 0.167 0.000 1.053 71 V CA 1.298 63.754 62.300 0.259 0.000 1.027 71 V CB -0.587 31.459 31.823 0.373 0.000 0.646 71 V HN 0.350 nan 8.190 nan 0.000 0.447 72 L N 0.709 122.038 121.223 0.177 0.000 1.989 72 L HA -0.192 4.133 4.340 -0.023 0.000 0.211 72 L C 2.487 179.346 176.870 -0.017 0.000 1.071 72 L CA 2.662 57.535 54.840 0.056 0.000 0.749 72 L CB -0.945 41.118 42.059 0.008 0.000 0.890 72 L HN 0.455 nan 8.230 nan 0.000 0.431 73 E N -0.621 119.580 120.200 0.003 0.000 2.070 73 E HA -0.230 4.106 4.350 -0.023 0.000 0.197 73 E C 1.970 178.564 176.600 -0.010 0.000 1.004 73 E CA 2.446 58.834 56.400 -0.020 0.000 0.805 73 E CB -0.731 28.979 29.700 0.017 0.000 0.744 73 E HN 0.600 nan 8.360 nan 0.000 0.451 74 T N 1.056 115.625 114.554 0.024 0.000 2.720 74 T HA -0.148 4.188 4.350 -0.023 0.000 0.268 74 T C 1.883 176.575 174.700 -0.013 0.000 1.037 74 T CA 1.586 63.696 62.100 0.017 0.000 1.144 74 T CB -0.315 68.580 68.868 0.044 0.000 0.864 74 T HN 0.143 nan 8.240 nan 0.000 0.444 75 L N -0.043 121.171 121.223 -0.015 0.000 2.093 75 L HA 0.018 4.344 4.340 -0.023 0.000 0.208 75 L C 2.478 179.292 176.870 -0.094 0.000 1.085 75 L CA 1.017 55.826 54.840 -0.052 0.000 0.755 75 L CB -0.543 41.491 42.059 -0.041 0.000 0.904 75 L HN 0.262 nan 8.230 nan 0.000 0.435 76 I N -0.133 120.384 120.570 -0.089 0.000 2.179 76 I HA -0.280 3.876 4.170 -0.023 0.000 0.242 76 I C 2.450 178.511 176.117 -0.092 0.000 1.088 76 I CA 1.292 62.531 61.300 -0.101 0.000 1.357 76 I CB -0.217 37.721 38.000 -0.103 0.000 1.051 76 I HN 0.274 nan 8.210 nan 0.000 0.409 77 E N 0.934 121.093 120.200 -0.069 0.000 2.049 77 E HA -0.290 4.046 4.350 -0.023 0.000 0.198 77 E C 2.342 178.893 176.600 -0.082 0.000 1.007 77 E CA 1.568 57.933 56.400 -0.059 0.000 0.809 77 E CB -0.301 29.379 29.700 -0.034 0.000 0.749 77 E HN 0.532 nan 8.360 nan 0.000 0.450 78 A N 1.130 123.894 122.820 -0.093 0.000 1.892 78 A HA -0.240 4.066 4.320 -0.023 0.000 0.218 78 A C 2.222 179.681 177.584 -0.208 0.000 1.188 78 A CA 1.594 53.549 52.037 -0.138 0.000 0.631 78 A CB -0.791 18.128 19.000 -0.135 0.000 0.822 78 A HN 0.181 nan 8.150 nan 0.000 0.447 79 I N -0.498 119.939 120.570 -0.222 0.000 2.142 79 I HA -0.275 3.881 4.170 -0.023 0.000 0.240 79 I C 2.533 178.518 176.117 -0.221 0.000 1.078 79 I CA 1.752 62.878 61.300 -0.291 0.000 1.343 79 I CB -0.542 37.237 38.000 -0.369 0.000 1.046 79 I HN 0.430 nan 8.210 nan 0.000 0.405 80 E N 0.374 120.482 120.200 -0.153 0.000 2.130 80 E HA -0.324 4.012 4.350 -0.023 0.000 0.196 80 E C 2.038 178.582 176.600 -0.093 0.000 0.998 80 E CA 1.650 57.990 56.400 -0.099 0.000 0.806 80 E CB -0.227 29.434 29.700 -0.065 0.000 0.738 80 E HN 0.562 nan 8.360 nan 0.000 0.459 81 E N 0.847 120.985 120.200 -0.103 0.000 2.072 81 E HA -0.161 4.175 4.350 -0.023 0.000 0.190 81 E C 2.041 178.577 176.600 -0.107 0.000 0.982 81 E CA 0.776 57.127 56.400 -0.083 0.000 0.803 81 E CB 0.038 29.699 29.700 -0.064 0.000 0.755 81 E HN 0.238 nan 8.360 nan 0.000 0.453 82 I N 0.860 121.320 120.570 -0.182 0.000 2.400 82 I HA -0.106 4.050 4.170 -0.023 0.000 0.248 82 I C 2.235 178.260 176.117 -0.154 0.000 1.109 82 I CA 0.889 62.056 61.300 -0.221 0.000 1.425 82 I CB 0.087 37.832 38.000 -0.424 0.000 1.094 82 I HN 0.283 nan 8.210 nan 0.000 0.425 83 I N -3.188 117.293 120.570 -0.149 0.000 4.338 83 I HA 0.536 4.692 4.170 -0.023 0.000 0.329 83 I C 1.318 177.402 176.117 -0.056 0.000 1.378 83 I CA 0.022 61.264 61.300 -0.096 0.000 1.170 83 I CB 0.111 38.050 38.000 -0.103 0.000 1.206 83 I HN 0.174 nan 8.210 nan 0.000 0.432 84 G N 2.754 111.517 108.800 -0.062 0.000 2.665 84 G HA2 -0.451 3.495 3.960 -0.023 0.000 0.326 84 G HA3 -0.451 3.495 3.960 -0.023 0.000 0.326 84 G C 0.953 175.847 174.900 -0.010 0.000 1.231 84 G CA 1.278 46.357 45.100 -0.035 0.000 0.992 84 G HN 0.891 nan 8.290 nan 0.000 0.549 85 A N 0.111 122.936 122.820 0.008 0.000 2.348 85 A HA 0.527 4.833 4.320 -0.023 0.000 0.224 85 A C 1.328 178.940 177.584 0.046 0.000 1.227 85 A CA 0.809 52.862 52.037 0.027 0.000 0.885 85 A CB 0.089 19.094 19.000 0.009 0.000 0.933 85 A HN 0.615 nan 8.150 nan 0.000 0.506 86 R N 0.806 121.334 120.500 0.046 0.000 2.638 86 R HA 0.156 4.482 4.340 -0.023 0.000 0.268 86 R C -0.135 176.234 176.300 0.114 0.000 1.006 86 R CA 0.193 56.325 56.100 0.055 0.000 1.088 86 R CB 0.337 30.663 30.300 0.042 0.000 0.950 86 R HN 0.388 nan 8.270 nan 0.000 0.419 87 R N 2.283 122.809 120.500 0.044 0.000 2.594 87 R HA 0.195 4.521 4.340 -0.023 0.000 0.272 87 R C -0.443 175.880 176.300 0.039 0.000 1.074 87 R CA 0.227 56.308 56.100 -0.033 0.000 1.105 87 R CB 0.419 30.661 30.300 -0.096 0.000 1.008 87 R HN 0.469 nan 8.270 nan 0.000 0.472 88 F N -0.589 119.304 119.950 -0.096 0.000 2.662 88 F HA 0.610 5.124 4.527 -0.023 0.000 0.312 88 F C -1.030 174.693 175.800 -0.128 0.000 1.113 88 F CA -1.445 56.498 58.000 -0.096 0.000 0.951 88 F CB 0.961 39.902 39.000 -0.098 0.000 1.344 88 F HN 0.167 nan 8.300 nan 0.000 0.462 89 I N 2.644 123.276 120.570 0.102 0.000 2.460 89 I HA 0.462 4.618 4.170 -0.023 0.000 0.298 89 I C -0.879 175.316 176.117 0.130 0.000 0.989 89 I CA -0.808 60.510 61.300 0.031 0.000 1.173 89 I CB 1.875 39.869 38.000 -0.010 0.000 1.338 89 I HN 0.500 nan 8.210 nan 0.000 0.456 90 L N 5.967 127.265 121.223 0.124 0.000 2.341 90 L HA 0.441 4.767 4.340 -0.023 0.000 0.278 90 L C -1.190 175.731 176.870 0.085 0.000 1.005 90 L CA -0.750 54.148 54.840 0.097 0.000 0.818 90 L CB 1.764 43.902 42.059 0.131 0.000 1.259 90 L HN 0.472 nan 8.230 nan 0.000 0.418 91 Y N 2.158 122.365 120.300 -0.155 0.000 2.364 91 Y HA 0.754 5.289 4.550 -0.024 0.000 0.340 91 Y C -0.134 175.788 175.900 0.037 0.000 0.975 91 Y CA -0.679 57.377 58.100 -0.074 0.000 1.089 91 Y CB 2.088 40.342 38.460 -0.343 0.000 1.192 91 Y HN 0.477 nan 8.280 nan 0.000 0.454 92 G N 3.792 112.108 108.800 -0.807 0.000 2.719 92 G HA2 0.358 4.304 3.960 -0.023 0.000 0.298 92 G HA3 0.358 4.304 3.960 -0.023 0.000 0.298 92 G C -2.431 172.104 174.900 -0.607 0.000 1.433 92 G CA -0.747 44.033 45.100 -0.533 0.000 1.034 92 G HN 0.805 nan 8.290 nan 0.000 0.517 93 H N 1.907 120.786 119.070 -0.318 0.000 2.476 93 H HA 0.654 5.196 4.556 -0.023 0.000 0.328 93 H C 0.966 176.315 175.328 0.035 0.000 1.073 93 H CA 1.017 57.019 56.048 -0.077 0.000 1.229 93 H CB 1.447 31.295 29.762 0.143 0.000 1.432 93 H HN 0.837 nan 8.280 nan 0.000 0.477 94 S N 3.225 118.639 115.700 -0.476 0.000 4.112 94 S HA -0.410 4.046 4.470 -0.023 0.000 0.602 94 S C 1.394 176.015 174.600 0.035 0.000 1.939 94 S CA 1.652 59.707 58.200 -0.242 0.000 4.230 94 S CB -1.658 61.362 63.200 -0.299 0.000 0.245 94 S HN 0.850 nan 8.310 nan 0.000 0.530 95 Y N 2.547 122.857 120.300 0.017 0.000 2.207 95 Y HA -0.003 4.540 4.550 -0.011 0.000 0.287 95 Y C 2.404 178.364 175.900 0.100 0.000 1.156 95 Y CA 2.657 60.791 58.100 0.056 0.000 1.182 95 Y CB -1.173 37.364 38.460 0.128 0.000 0.979 95 Y HN 0.537 nan 8.280 nan 0.000 0.521 96 G N -0.835 107.993 108.800 0.047 0.000 2.450 96 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.220 96 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.220 96 G C 1.868 176.733 174.900 -0.057 0.000 1.130 96 G CA 0.808 45.878 45.100 -0.050 0.000 0.760 96 G HN 0.607 nan 8.290 nan 0.000 0.557 97 G N -0.736 108.039 108.800 -0.042 0.000 2.464 97 G HA2 -0.117 3.829 3.960 -0.023 0.000 0.217 97 G HA3 -0.117 3.829 3.960 -0.023 0.000 0.217 97 G C 1.533 176.483 174.900 0.083 0.000 1.138 97 G CA 0.791 45.870 45.100 -0.036 0.000 0.793 97 G HN 0.375 nan 8.290 nan 0.000 0.539 98 Y N 1.292 121.558 120.300 -0.057 0.000 2.145 98 Y HA -0.049 4.486 4.550 -0.025 0.000 0.286 98 Y C 2.532 178.517 175.900 0.142 0.000 1.145 98 Y CA 1.243 59.347 58.100 0.008 0.000 1.148 98 Y CB -0.346 38.018 38.460 -0.160 0.000 0.981 98 Y HN 0.112 nan 8.280 nan 0.000 0.507 99 L N -0.476 120.745 121.223 -0.003 0.000 2.017 99 L HA -0.248 4.078 4.340 -0.023 0.000 0.208 99 L C 2.811 179.694 176.870 0.021 0.000 1.073 99 L CA 1.284 56.125 54.840 0.003 0.000 0.745 99 L CB -1.179 40.813 42.059 -0.111 0.000 0.894 99 L HN 0.290 nan 8.230 nan 0.000 0.432 100 A N -0.267 122.568 122.820 0.024 0.000 1.884 100 A HA -0.335 3.971 4.320 -0.023 0.000 0.219 100 A C 2.220 179.879 177.584 0.125 0.000 1.197 100 A CA 2.195 54.267 52.037 0.059 0.000 0.637 100 A CB -0.727 18.288 19.000 0.024 0.000 0.827 100 A HN 0.511 nan 8.150 nan 0.000 0.450 101 Q N -0.873 119.023 119.800 0.160 0.000 2.077 101 Q HA -0.181 4.145 4.340 -0.023 0.000 0.206 101 Q C 2.467 178.629 176.000 0.270 0.000 0.989 101 Q CA 1.741 57.698 55.803 0.257 0.000 0.853 101 Q CB -0.464 28.457 28.738 0.305 0.000 0.907 101 Q HN 0.714 nan 8.270 nan 0.000 0.418 102 A N 0.703 123.599 122.820 0.127 0.000 1.908 102 A HA -0.202 4.104 4.320 -0.023 0.000 0.218 102 A C 2.051 179.759 177.584 0.206 0.000 1.181 102 A CA 1.390 53.484 52.037 0.095 0.000 0.627 102 A CB -0.699 18.082 19.000 -0.363 0.000 0.818 102 A HN 0.339 nan 8.150 nan 0.000 0.445 103 I N -0.340 120.309 120.570 0.131 0.000 2.226 103 I HA -0.273 3.883 4.170 -0.023 0.000 0.245 103 I C 2.914 179.173 176.117 0.236 0.000 1.100 103 I CA 1.124 62.514 61.300 0.149 0.000 1.374 103 I CB -0.260 37.808 38.000 0.113 0.000 1.057 103 I HN 0.351 nan 8.210 nan 0.000 0.413 104 A N 0.239 123.221 122.820 0.270 0.000 1.969 104 A HA -0.220 4.086 4.320 -0.023 0.000 0.218 104 A C 2.183 180.010 177.584 0.405 0.000 1.169 104 A CA 1.162 53.383 52.037 0.307 0.000 0.635 104 A CB -0.808 18.392 19.000 0.332 0.000 0.810 104 A HN 0.479 nan 8.150 nan 0.000 0.445 105 F N 0.094 120.186 119.950 0.236 0.000 2.163 105 F HA -0.123 4.389 4.527 -0.024 0.000 0.297 105 F C 2.348 178.073 175.800 -0.124 0.000 1.094 105 F CA 1.915 59.938 58.000 0.040 0.000 1.290 105 F CB -0.384 38.568 39.000 -0.080 0.000 1.017 105 F HN 0.370 nan 8.300 nan 0.000 0.483 106 H N 0.102 119.004 119.070 -0.280 0.000 2.363 106 H HA 0.138 4.680 4.556 -0.022 0.000 0.301 106 H C 1.022 176.222 175.328 -0.212 0.000 1.074 106 H CA 1.406 57.234 56.048 -0.367 0.000 1.354 106 H CB -0.081 29.545 29.762 -0.227 0.000 1.397 106 H HN 0.209 nan 8.280 nan 0.000 0.516 107 L N 2.920 124.172 121.223 0.048 0.000 3.048 107 L HA 0.119 4.445 4.340 -0.023 0.000 0.234 107 L C 1.724 178.596 176.870 0.004 0.000 1.318 107 L CA -0.274 54.596 54.840 0.051 0.000 1.109 107 L CB 0.390 42.565 42.059 0.194 0.000 1.480 107 L HN 0.203 nan 8.230 nan 0.000 0.495 108 K N -1.503 118.892 120.400 -0.009 0.000 2.063 108 K HA -0.182 4.124 4.320 -0.023 0.000 0.208 108 K C 0.694 177.349 176.600 0.091 0.000 1.048 108 K CA 1.602 57.952 56.287 0.106 0.000 0.928 108 K CB 0.046 32.566 32.500 0.034 0.000 0.713 108 K HN 0.188 nan 8.250 nan 0.000 0.442 109 D N 0.685 121.084 120.400 -0.003 0.000 2.312 109 D HA -0.097 4.529 4.640 -0.023 0.000 0.211 109 D C 1.706 177.958 176.300 -0.080 0.000 0.964 109 D CA 0.890 54.878 54.000 -0.020 0.000 0.877 109 D CB 0.156 40.939 40.800 -0.029 0.000 0.924 109 D HN 0.437 nan 8.370 nan 0.000 0.515 110 Q N -0.329 119.390 119.800 -0.134 0.000 2.408 110 Q HA 0.048 4.374 4.340 -0.023 0.000 0.205 110 Q C -0.230 175.364 176.000 -0.676 0.000 0.919 110 Q CA 0.328 55.982 55.803 -0.248 0.000 0.932 110 Q CB 0.592 29.301 28.738 -0.049 0.000 1.058 110 Q HN -0.004 nan 8.270 nan 0.000 0.517 111 T N 0.779 114.900 114.554 -0.722 0.000 2.743 111 T HA 0.236 4.572 4.350 -0.023 0.000 0.293 111 T C 0.871 174.989 174.700 -0.969 0.000 0.945 111 T CA -0.200 61.230 62.100 -1.116 0.000 1.030 111 T CB 1.057 69.336 68.868 -0.982 0.000 0.912 111 T HN 0.191 nan 8.240 nan 0.000 0.483 112 L N 2.320 123.093 121.223 -0.750 0.000 2.446 112 L HA 0.368 4.694 4.340 -0.023 0.000 0.219 112 L C 1.314 177.929 176.870 -0.426 0.000 1.116 112 L CA 0.060 54.622 54.840 -0.463 0.000 0.844 112 L CB 0.088 41.977 42.059 -0.283 0.000 0.970 112 L HN 0.807 nan 8.230 nan 0.000 0.457 113 G N -0.841 107.642 108.800 -0.527 0.000 2.429 113 G HA2 0.429 4.375 3.960 -0.023 0.000 0.300 113 G HA3 0.429 4.375 3.960 -0.023 0.000 0.300 113 G C -1.902 173.100 174.900 0.170 0.000 1.598 113 G CA -0.538 44.539 45.100 -0.037 0.000 0.863 113 G HN -0.308 nan 8.290 nan 0.000 0.614 114 V N 1.333 121.507 119.914 0.433 0.000 2.577 114 V HA 0.687 4.793 4.120 -0.023 0.000 0.303 114 V C -1.125 174.955 176.094 -0.023 0.000 1.042 114 V CA -0.679 61.757 62.300 0.226 0.000 0.872 114 V CB 1.732 33.681 31.823 0.210 0.000 0.998 114 V HN 0.785 nan 8.190 nan 0.000 0.423 115 F N 6.009 125.749 119.950 -0.350 0.000 2.460 115 F HA 0.767 5.280 4.527 -0.024 0.000 0.341 115 F C -0.850 174.750 175.800 -0.333 0.000 1.130 115 F CA -0.503 57.176 58.000 -0.534 0.000 0.962 115 F CB 1.090 39.749 39.000 -0.567 0.000 1.171 115 F HN 0.317 nan 8.300 nan 0.000 0.436 116 L N 5.148 126.066 121.223 -0.508 0.000 2.365 116 L HA 0.584 4.910 4.340 -0.023 0.000 0.273 116 L C -0.530 176.166 176.870 -0.290 0.000 1.000 116 L CA -0.912 53.704 54.840 -0.374 0.000 0.819 116 L CB 2.410 44.258 42.059 -0.353 0.000 1.284 116 L HN 0.604 nan 8.230 nan 0.000 0.418 117 T N -2.537 111.962 114.554 -0.092 0.000 2.792 117 T HA 0.303 4.639 4.350 -0.023 0.000 0.280 117 T C 0.366 175.106 174.700 0.068 0.000 0.990 117 T CA -0.627 61.527 62.100 0.090 0.000 0.960 117 T CB 1.145 70.219 68.868 0.344 0.000 0.939 117 T HN 0.777 nan 8.240 nan 0.000 0.439 118 C N 3.392 122.706 119.300 0.023 0.000 4.028 118 C HA -0.087 4.359 4.460 -0.023 0.000 0.300 118 C C -1.567 173.405 174.990 -0.030 0.000 1.399 118 C CA -0.456 58.565 59.018 0.006 0.000 2.051 118 C CB -2.679 25.023 27.740 -0.063 0.000 1.318 118 C HN 0.829 nan 8.230 nan 0.000 0.696 119 P HA 0.285 nan 4.420 nan 0.000 0.268 119 P C 0.233 177.552 177.300 0.031 0.000 1.204 119 P CA 0.673 63.766 63.100 -0.011 0.000 0.768 119 P CB 0.693 32.389 31.700 -0.006 0.000 0.842 120 V N 5.301 125.226 119.914 0.020 0.000 2.585 120 V HA -0.045 4.061 4.120 -0.023 0.000 0.296 120 V C 1.751 177.849 176.094 0.005 0.000 1.035 120 V CA 0.965 63.216 62.300 -0.082 0.000 1.084 120 V CB -0.064 31.599 31.823 -0.268 0.000 0.953 120 V HN 0.502 nan 8.190 nan 0.000 0.483 121 I N 2.065 122.618 120.570 -0.028 0.000 3.873 121 I HA 0.117 4.273 4.170 -0.023 0.000 0.284 121 I C 0.736 176.872 176.117 0.031 0.000 1.186 121 I CA 0.435 61.801 61.300 0.110 0.000 1.362 121 I CB 0.363 38.421 38.000 0.097 0.000 1.432 121 I HN 0.529 nan 8.210 nan 0.000 0.454 122 T N 1.973 116.468 114.554 -0.099 0.000 2.753 122 T HA 0.442 4.778 4.350 -0.023 0.000 0.297 122 T C 0.936 175.437 174.700 -0.332 0.000 0.981 122 T CA -0.084 61.927 62.100 -0.148 0.000 0.956 122 T CB 1.770 70.581 68.868 -0.094 0.000 0.936 122 T HN 0.236 nan 8.240 nan 0.000 0.463 123 A N 2.730 125.263 122.820 -0.479 0.000 1.902 123 A HA -0.040 4.266 4.320 -0.023 0.000 0.217 123 A C 1.330 178.713 177.584 -0.335 0.000 1.181 123 A CA 0.729 52.389 52.037 -0.629 0.000 0.623 123 A CB -0.235 18.315 19.000 -0.750 0.000 0.818 123 A HN 0.703 nan 8.150 nan 0.000 0.443 124 D N -0.630 119.654 120.400 -0.194 0.000 2.368 124 D HA 0.054 4.680 4.640 -0.023 0.000 0.268 124 D C 0.719 176.962 176.300 -0.096 0.000 1.298 124 D CA 0.175 54.124 54.000 -0.084 0.000 0.938 124 D CB 0.071 40.846 40.800 -0.042 0.000 1.101 124 D HN 0.461 nan 8.370 nan 0.000 0.509 125 H N 1.093 120.139 119.070 -0.039 0.000 2.422 125 H HA -0.154 4.388 4.556 -0.024 0.000 0.298 125 H C 2.141 177.436 175.328 -0.056 0.000 1.098 125 H CA 1.887 57.902 56.048 -0.056 0.000 1.315 125 H CB 0.220 29.941 29.762 -0.069 0.000 1.382 125 H HN 0.414 nan 8.280 nan 0.000 0.523 126 S N 0.156 115.902 115.700 0.077 0.000 2.481 126 S HA -0.044 4.412 4.470 -0.023 0.000 0.231 126 S C 1.533 176.131 174.600 -0.002 0.000 0.996 126 S CA 0.652 58.867 58.200 0.025 0.000 0.942 126 S CB 0.133 63.340 63.200 0.012 0.000 0.768 126 S HN 0.369 nan 8.310 nan 0.000 0.520 127 K N 0.421 120.812 120.400 -0.015 0.000 2.353 127 K HA 0.233 4.539 4.320 -0.023 0.000 0.195 127 K C 0.289 176.864 176.600 -0.042 0.000 1.031 127 K CA -0.198 56.072 56.287 -0.029 0.000 1.079 127 K CB 0.337 32.817 32.500 -0.032 0.000 0.857 127 K HN 0.321 nan 8.250 nan 0.000 0.535 128 R N 1.347 121.817 120.500 -0.051 0.000 2.594 128 R HA 0.213 4.539 4.340 -0.023 0.000 0.272 128 R C -0.176 176.085 176.300 -0.065 0.000 1.074 128 R CA -0.152 55.907 56.100 -0.068 0.000 1.105 128 R CB 0.532 30.783 30.300 -0.082 0.000 1.008 128 R HN -0.010 nan 8.270 nan 0.000 0.472 129 L N 2.746 123.917 121.223 -0.086 0.000 2.265 129 L HA 0.290 4.616 4.340 -0.023 0.000 0.288 129 L C 0.534 177.310 176.870 -0.157 0.000 1.058 129 L CA -0.347 54.422 54.840 -0.118 0.000 0.809 129 L CB 1.015 42.990 42.059 -0.140 0.000 1.179 129 L HN 0.776 nan 8.230 nan 0.000 0.429 130 T N -0.254 114.221 114.554 -0.132 0.000 2.916 130 T HA 0.727 5.063 4.350 -0.023 0.000 0.292 130 T C 0.144 174.792 174.700 -0.086 0.000 1.064 130 T CA -0.601 61.436 62.100 -0.105 0.000 1.011 130 T CB 2.035 70.875 68.868 -0.046 0.000 1.152 130 T HN 0.534 nan 8.240 nan 0.000 0.510 131 G N 0.310 109.110 108.800 -0.001 0.000 2.535 131 G HA2 0.568 4.514 3.960 -0.023 0.000 0.303 131 G HA3 0.568 4.514 3.960 -0.023 0.000 0.303 131 G C -0.902 174.054 174.900 0.093 0.000 1.237 131 G CA -1.062 44.107 45.100 0.115 0.000 0.986 131 G HN 0.820 nan 8.290 nan 0.000 0.494 132 K N 0.522 120.984 120.400 0.103 0.000 2.211 132 K HA 0.171 4.477 4.320 -0.023 0.000 0.275 132 K C -0.264 176.387 176.600 0.086 0.000 1.024 132 K CA -0.527 55.808 56.287 0.079 0.000 0.887 132 K CB 1.200 33.730 32.500 0.051 0.000 1.084 132 K HN 0.636 nan 8.250 nan 0.000 0.463 133 H N 4.802 123.880 119.070 0.014 0.000 2.707 133 H HA 0.277 4.821 4.556 -0.021 0.000 0.359 133 H C -0.280 175.039 175.328 -0.014 0.000 1.113 133 H CA 0.091 56.140 56.048 0.002 0.000 1.422 133 H CB 0.628 30.382 29.762 -0.013 0.000 1.443 133 H HN 0.648 nan 8.280 nan 0.000 0.591 134 I N 0.926 121.005 120.570 -0.818 0.000 3.102 134 I HA 0.418 4.574 4.170 -0.023 0.000 0.310 134 I C -1.449 174.257 176.117 -0.685 0.000 1.246 134 I CA -1.225 59.760 61.300 -0.524 0.000 0.979 134 I CB 2.490 40.342 38.000 -0.247 0.000 1.267 134 I HN 0.457 nan 8.210 nan 0.000 0.451 135 N N 2.264 120.764 118.700 -0.333 0.000 2.370 135 N HA 0.622 5.348 4.740 -0.023 0.000 0.303 135 N C -1.326 174.097 175.510 -0.145 0.000 1.103 135 N CA -0.745 52.170 53.050 -0.226 0.000 0.848 135 N CB 2.151 40.548 38.487 -0.151 0.000 1.235 135 N HN 0.381 nan 8.380 nan 0.000 0.496 136 I N 2.347 122.850 120.570 -0.112 0.000 2.359 136 I HA 0.207 4.363 4.170 -0.023 0.000 0.284 136 I C -0.417 175.672 176.117 -0.047 0.000 1.018 136 I CA -0.437 60.823 61.300 -0.066 0.000 1.173 136 I CB 0.815 38.785 38.000 -0.048 0.000 1.326 136 I HN 0.524 nan 8.210 nan 0.000 0.462 137 L N 7.119 128.320 121.223 -0.036 0.000 2.358 137 L HA 0.289 4.615 4.340 -0.023 0.000 0.274 137 L C 1.218 178.089 176.870 0.003 0.000 1.136 137 L CA 0.060 54.890 54.840 -0.017 0.000 0.970 137 L CB 0.128 42.177 42.059 -0.017 0.000 1.314 137 L HN 0.585 nan 8.230 nan 0.000 0.427 138 E N 2.329 122.538 120.200 0.016 0.000 2.122 138 E HA 0.028 4.364 4.350 -0.023 0.000 0.190 138 E C -0.129 176.489 176.600 0.031 0.000 0.977 138 E CA 0.644 57.057 56.400 0.022 0.000 0.820 138 E CB 0.473 30.191 29.700 0.029 0.000 0.770 138 E HN 0.667 nan 8.360 nan 0.000 0.462 139 E N 0.292 120.518 120.200 0.044 0.000 2.408 139 E HA 0.171 4.507 4.350 -0.023 0.000 0.275 139 E C -1.444 175.190 176.600 0.056 0.000 0.935 139 E CA -0.717 55.711 56.400 0.047 0.000 0.775 139 E CB 1.834 31.567 29.700 0.056 0.000 1.277 139 E HN -0.085 nan 8.360 nan 0.000 0.455 140 D N 1.614 122.042 120.400 0.046 0.000 2.350 140 D HA 0.268 4.894 4.640 -0.023 0.000 0.249 140 D C -0.364 175.966 176.300 0.051 0.000 1.119 140 D CA 0.396 54.424 54.000 0.046 0.000 0.886 140 D CB 0.733 41.548 40.800 0.025 0.000 1.195 140 D HN 0.265 nan 8.370 nan 0.000 0.437 141 I N 1.888 122.492 120.570 0.056 0.000 2.436 141 I HA 0.210 4.365 4.170 -0.023 0.000 0.289 141 I C 0.029 176.065 176.117 -0.134 0.000 1.010 141 I CA -0.741 60.562 61.300 0.004 0.000 1.098 141 I CB 1.482 39.524 38.000 0.070 0.000 1.266 141 I HN -0.008 nan 8.210 nan 0.000 0.434 142 N N 7.435 126.046 118.700 -0.149 0.000 2.800 142 N HA 0.318 5.044 4.740 -0.023 0.000 0.240 142 N C -2.466 172.897 175.510 -0.245 0.000 1.096 142 N CA -1.071 51.857 53.050 -0.203 0.000 0.877 142 N CB 1.501 39.932 38.487 -0.093 0.000 1.138 142 N HN 0.403 nan 8.380 nan 0.000 0.509 143 P HA 0.091 nan 4.420 nan 0.000 0.271 143 P C 0.753 177.996 177.300 -0.095 0.000 1.216 143 P CA -0.235 62.667 63.100 -0.329 0.000 0.771 143 P CB 1.868 33.104 31.700 -0.774 0.000 0.864 144 V N 1.586 121.539 119.914 0.066 0.000 2.602 144 V HA 0.023 4.129 4.120 -0.023 0.000 0.235 144 V C 1.139 177.296 176.094 0.106 0.000 1.087 144 V CA 1.154 63.489 62.300 0.058 0.000 1.117 144 V CB -0.580 31.277 31.823 0.056 0.000 0.820 144 V HN 0.499 nan 8.190 nan 0.000 0.490 145 E N 0.708 121.005 120.200 0.160 0.000 2.349 145 E HA 0.228 4.564 4.350 -0.023 0.000 0.262 145 E C -0.187 176.591 176.600 0.296 0.000 1.088 145 E CA -0.191 56.306 56.400 0.162 0.000 0.899 145 E CB 0.095 29.851 29.700 0.093 0.000 1.044 145 E HN 0.501 nan 8.360 nan 0.000 0.420 146 N N 0.392 119.269 118.700 0.294 0.000 2.725 146 N HA -0.225 4.501 4.740 -0.023 0.000 0.249 146 N C 0.329 176.189 175.510 0.583 0.000 1.103 146 N CA 0.760 54.105 53.050 0.491 0.000 0.707 146 N CB -0.756 37.986 38.487 0.424 0.000 1.043 146 N HN 0.397 nan 8.380 nan 0.000 0.553 147 K N 0.787 121.376 120.400 0.315 0.000 2.209 147 K HA -0.180 4.126 4.320 -0.023 0.000 0.204 147 K C 1.877 178.586 176.600 0.182 0.000 1.048 147 K CA 1.411 57.803 56.287 0.174 0.000 0.940 147 K CB -0.026 32.493 32.500 0.032 0.000 0.729 147 K HN 0.509 nan 8.250 nan 0.000 0.451 148 E N 0.334 120.603 120.200 0.115 0.000 2.338 148 E HA -0.193 4.143 4.350 -0.023 0.000 0.197 148 E C 0.991 177.551 176.600 -0.066 0.000 1.007 148 E CA 1.240 57.615 56.400 -0.041 0.000 0.849 148 E CB -0.237 29.346 29.700 -0.194 0.000 0.774 148 E HN 0.469 nan 8.360 nan 0.000 0.506 149 Y N -0.754 119.750 120.300 0.341 0.000 2.511 149 Y HA 0.130 4.664 4.550 -0.027 0.000 0.279 149 Y C 1.715 177.896 175.900 0.468 0.000 1.157 149 Y CA -0.122 58.240 58.100 0.438 0.000 1.300 149 Y CB -0.212 38.578 38.460 0.549 0.000 1.052 149 Y HN -0.009 nan 8.280 nan 0.000 0.529 150 F N 0.727 120.838 119.950 0.267 0.000 2.171 150 F HA -0.171 4.342 4.527 -0.024 0.000 0.300 150 F C 2.295 178.114 175.800 0.032 0.000 1.090 150 F CA 0.925 58.887 58.000 -0.063 0.000 1.293 150 F CB -0.542 38.261 39.000 -0.329 0.000 1.013 150 F HN 0.031 nan 8.300 nan 0.000 0.486 151 A N 0.089 122.974 122.820 0.109 0.000 1.859 151 A HA -0.254 4.052 4.320 -0.023 0.000 0.217 151 A C 2.067 179.619 177.584 -0.053 0.000 1.198 151 A CA 2.243 54.274 52.037 -0.009 0.000 0.629 151 A CB -1.143 17.875 19.000 0.030 0.000 0.830 151 A HN 0.391 nan 8.150 nan 0.000 0.446 152 D N -1.413 119.025 120.400 0.063 0.000 2.178 152 D HA -0.096 4.530 4.640 -0.023 0.000 0.202 152 D C 1.574 177.875 176.300 0.002 0.000 0.974 152 D CA 1.095 55.142 54.000 0.079 0.000 0.841 152 D CB -0.404 40.531 40.800 0.224 0.000 0.953 152 D HN 0.474 nan 8.370 nan 0.000 0.478 153 F N 1.739 121.466 119.950 -0.371 0.000 2.046 153 F HA -0.198 4.314 4.527 -0.025 0.000 0.297 153 F C 2.064 177.618 175.800 -0.411 0.000 1.123 153 F CA 1.365 58.939 58.000 -0.710 0.000 1.199 153 F CB -0.602 37.871 39.000 -0.878 0.000 0.972 153 F HN -0.123 nan 8.300 nan 0.000 0.474 154 L N -0.179 120.611 121.223 -0.721 0.000 2.079 154 L HA -0.201 4.125 4.340 -0.023 0.000 0.210 154 L C 1.676 178.328 176.870 -0.365 0.000 1.081 154 L CA 0.832 55.278 54.840 -0.658 0.000 0.752 154 L CB -1.118 40.641 42.059 -0.499 0.000 0.896 154 L HN 0.089 nan 8.230 nan 0.000 0.433 158 V N 0.277 120.184 119.914 -0.011 0.000 2.721 158 V HA 0.240 4.346 4.120 -0.023 0.000 0.236 158 V C 0.466 176.498 176.094 -0.102 0.000 1.116 158 V CA 0.661 62.908 62.300 -0.089 0.000 1.148 158 V CB 0.214 31.995 31.823 -0.071 0.000 0.886 158 V HN 0.564 nan 8.190 nan 0.000 0.490 159 I N 3.299 123.844 120.570 -0.042 0.000 2.363 159 I HA 0.178 4.334 4.170 -0.023 0.000 0.292 159 I C -0.356 175.761 176.117 -0.001 0.000 1.075 159 I CA -0.132 61.160 61.300 -0.013 0.000 1.333 159 I CB 0.177 38.196 38.000 0.031 0.000 1.415 159 I HN 0.088 nan 8.210 nan 0.000 0.502 160 I N 7.627 128.186 120.570 -0.019 0.000 2.306 160 I HA 0.288 4.444 4.170 -0.023 0.000 0.288 160 I C 0.095 176.282 176.117 0.117 0.000 1.036 160 I CA -0.359 60.963 61.300 0.036 0.000 1.221 160 I CB 0.178 38.137 38.000 -0.067 0.000 1.385 160 I HN 0.606 nan 8.210 nan 0.000 0.472 161 N N 4.238 123.057 118.700 0.198 0.000 2.972 161 N HA 0.325 5.051 4.740 -0.023 0.000 0.262 161 N C 0.171 175.768 175.510 0.145 0.000 1.478 161 N CA -0.808 52.328 53.050 0.143 0.000 0.841 161 N CB 0.440 38.980 38.487 0.089 0.000 1.512 161 N HN 0.117 nan 8.380 nan 0.000 0.548 162 N N -0.593 118.130 118.700 0.037 0.000 2.120 162 N HA -0.174 4.552 4.740 -0.023 0.000 0.188 162 N C 1.101 176.301 175.510 -0.515 0.000 1.024 162 N CA 1.228 54.189 53.050 -0.148 0.000 0.852 162 N CB -0.176 38.272 38.487 -0.065 0.000 1.003 162 N HN 0.627 nan 8.380 nan 0.000 0.424 163 Q N 1.334 121.015 119.800 -0.197 0.000 2.096 163 Q HA 0.001 4.327 4.340 -0.023 0.000 0.204 163 Q C 1.902 177.902 176.000 -0.000 0.000 0.982 163 Q CA 1.815 57.571 55.803 -0.079 0.000 0.850 163 Q CB -0.483 28.287 28.738 0.053 0.000 0.901 163 Q HN 0.346 nan 8.270 nan 0.000 0.422 164 A N 0.047 122.936 122.820 0.115 0.000 1.940 164 A HA -0.199 4.107 4.320 -0.023 0.000 0.219 164 A C 2.015 179.770 177.584 0.285 0.000 1.176 164 A CA 1.437 53.647 52.037 0.289 0.000 0.631 164 A CB -1.374 17.877 19.000 0.417 0.000 0.814 164 A HN 0.796 nan 8.150 nan 0.000 0.446 165 W N 0.240 121.418 121.300 -0.204 0.000 2.409 165 W HA -0.189 4.456 4.660 -0.026 0.000 0.299 165 W C 2.014 178.440 176.519 -0.156 0.000 1.203 165 W CA 1.599 58.602 57.345 -0.570 0.000 1.298 165 W CB -0.378 28.779 29.460 -0.504 0.000 1.127 165 W HN 0.669 nan 8.180 nan 0.000 0.528 166 H N 0.239 119.227 119.070 -0.136 0.000 2.319 166 H HA -0.197 4.344 4.556 -0.024 0.000 0.299 166 H C 1.757 176.979 175.328 -0.177 0.000 1.092 166 H CA 1.665 57.577 56.048 -0.228 0.000 1.302 166 H CB -0.338 29.371 29.762 -0.088 0.000 1.373 166 H HN -0.008 nan 8.280 nan 0.000 0.497 167 D N 0.146 120.588 120.400 0.069 0.000 2.182 167 D HA -0.181 4.445 4.640 -0.023 0.000 0.201 167 D C 1.840 178.148 176.300 0.014 0.000 0.986 167 D CA 0.988 55.018 54.000 0.050 0.000 0.847 167 D CB -0.396 40.472 40.800 0.113 0.000 0.942 167 D HN 0.443 nan 8.370 nan 0.000 0.467 168 Y N 1.191 121.424 120.300 -0.112 0.000 2.263 168 Y HA -0.121 4.414 4.550 -0.025 0.000 0.292 168 Y C 2.202 177.941 175.900 -0.269 0.000 1.130 168 Y CA 1.361 59.406 58.100 -0.092 0.000 1.179 168 Y CB 0.045 38.518 38.460 0.020 0.000 0.998 168 Y HN -0.056 nan 8.280 nan 0.000 0.532 169 Q N -0.128 119.473 119.800 -0.331 0.000 2.119 169 Q HA -0.176 4.150 4.340 -0.023 0.000 0.201 169 Q C 1.676 177.479 176.000 -0.328 0.000 0.972 169 Q CA 1.444 56.978 55.803 -0.448 0.000 0.847 169 Q CB -0.119 28.252 28.738 -0.612 0.000 0.903 169 Q HN 0.489 nan 8.270 nan 0.000 0.433 170 N N 0.072 118.629 118.700 -0.240 0.000 2.300 170 N HA -0.021 4.705 4.740 -0.023 0.000 0.179 170 N C 1.653 177.054 175.510 -0.181 0.000 1.016 170 N CA 0.876 53.815 53.050 -0.185 0.000 0.876 170 N CB 0.152 38.559 38.487 -0.132 0.000 0.979 170 N HN 0.221 nan 8.380 nan 0.000 0.432 171 L N -0.391 120.715 121.223 -0.194 0.000 2.316 171 L HA 0.172 4.498 4.340 -0.023 0.000 0.207 171 L C 1.465 178.192 176.870 -0.239 0.000 1.070 171 L CA 0.475 55.208 54.840 -0.179 0.000 0.820 171 L CB 0.115 42.099 42.059 -0.126 0.000 0.992 171 L HN 0.010 nan 8.230 nan 0.000 0.466 172 I N -0.513 119.821 120.570 -0.394 0.000 3.300 172 I HA -0.003 4.153 4.170 -0.023 0.000 0.279 172 I C 2.362 178.219 176.117 -0.432 0.000 1.172 172 I CA 0.890 61.916 61.300 -0.458 0.000 1.431 172 I CB -0.313 37.161 38.000 -0.877 0.000 1.240 172 I HN 0.095 nan 8.210 nan 0.000 0.453 173 I N 2.067 122.318 120.570 -0.530 0.000 2.286 173 I HA -0.164 3.992 4.170 -0.023 0.000 0.248 173 I C -0.440 175.482 176.117 -0.325 0.000 1.115 173 I CA 1.482 62.469 61.300 -0.522 0.000 1.392 173 I CB -1.670 35.909 38.000 -0.701 0.000 1.065 173 I HN 0.120 nan 8.210 nan 0.000 0.418 174 P HA -0.132 nan 4.420 nan 0.000 0.216 174 P C 1.652 178.881 177.300 -0.118 0.000 1.150 174 P CA 1.657 64.664 63.100 -0.156 0.000 0.837 174 P CB -0.222 31.402 31.700 -0.127 0.000 0.786 175 G N -0.227 108.493 108.800 -0.133 0.000 2.408 175 G HA2 -0.199 3.747 3.960 -0.023 0.000 0.217 175 G HA3 -0.199 3.747 3.960 -0.023 0.000 0.217 175 G C 1.482 176.358 174.900 -0.041 0.000 1.150 175 G CA 0.417 45.456 45.100 -0.101 0.000 0.776 175 G HN 0.223 nan 8.290 nan 0.000 0.542 176 L N -0.200 120.996 121.223 -0.046 0.000 2.083 176 L HA -0.128 4.198 4.340 -0.023 0.000 0.209 176 L C 3.071 179.986 176.870 0.074 0.000 1.083 176 L CA 1.173 56.039 54.840 0.043 0.000 0.752 176 L CB -0.414 41.698 42.059 0.089 0.000 0.899 176 L HN 0.279 nan 8.230 nan 0.000 0.433 177 Q N -0.242 119.573 119.800 0.025 0.000 2.230 177 Q HA -0.144 4.181 4.340 -0.023 0.000 0.202 177 Q C 1.949 177.974 176.000 0.041 0.000 0.963 177 Q CA 1.051 56.888 55.803 0.057 0.000 0.866 177 Q CB 0.160 28.910 28.738 0.019 0.000 0.931 177 Q HN 0.464 nan 8.270 nan 0.000 0.452 178 K N 0.820 121.231 120.400 0.018 0.000 2.334 178 K HA 0.011 4.317 4.320 -0.023 0.000 0.195 178 K C 0.075 176.698 176.600 0.037 0.000 1.045 178 K CA 0.010 56.308 56.287 0.018 0.000 1.004 178 K CB 0.356 32.853 32.500 -0.005 0.000 0.837 178 K HN 0.290 nan 8.250 nan 0.000 0.510 179 E N 2.203 122.434 120.200 0.052 0.000 2.502 179 E HA -0.096 4.240 4.350 -0.023 0.000 0.261 179 E C -0.461 176.193 176.600 0.090 0.000 0.974 179 E CA -0.066 56.384 56.400 0.084 0.000 0.936 179 E CB 0.372 30.131 29.700 0.098 0.000 0.926 179 E HN -0.107 nan 8.360 nan 0.000 0.459 180 D N 2.861 123.331 120.400 0.116 0.000 2.441 180 D HA 0.052 4.678 4.640 -0.023 0.000 0.221 180 D C 0.148 176.541 176.300 0.155 0.000 1.156 180 D CA -0.306 53.768 54.000 0.125 0.000 0.896 180 D CB 0.715 41.587 40.800 0.120 0.000 1.028 180 D HN 0.463 nan 8.370 nan 0.000 0.509 181 K N 1.337 121.797 120.400 0.100 0.000 2.209 181 K HA -0.077 4.229 4.320 -0.023 0.000 0.204 181 K C 1.586 178.218 176.600 0.054 0.000 1.048 181 K CA 1.065 57.393 56.287 0.067 0.000 0.940 181 K CB 0.264 32.791 32.500 0.045 0.000 0.729 181 K HN 0.359 nan 8.250 nan 0.000 0.451 182 T N 1.036 115.637 114.554 0.079 0.000 2.732 182 T HA -0.110 4.226 4.350 -0.023 0.000 0.261 182 T C 1.438 176.189 174.700 0.084 0.000 1.040 182 T CA 0.859 62.998 62.100 0.064 0.000 1.145 182 T CB -0.359 68.552 68.868 0.072 0.000 0.866 182 T HN 0.175 nan 8.240 nan 0.000 0.427 183 F N 1.946 121.904 119.950 0.012 0.000 2.091 183 F HA -0.129 4.387 4.527 -0.019 0.000 0.299 183 F C 1.991 177.793 175.800 0.002 0.000 1.103 183 F CA 1.113 59.124 58.000 0.019 0.000 1.228 183 F CB -0.533 38.491 39.000 0.040 0.000 0.984 183 F HN 0.081 nan 8.300 nan 0.000 0.477 184 I N 0.151 120.701 120.570 -0.033 0.000 2.226 184 I HA -0.304 3.852 4.170 -0.023 0.000 0.245 184 I C 2.171 178.129 176.117 -0.265 0.000 1.100 184 I CA 2.018 63.218 61.300 -0.168 0.000 1.374 184 I CB -0.626 37.371 38.000 -0.004 0.000 1.057 184 I HN 0.214 nan 8.210 nan 0.000 0.413 185 D N 0.386 120.684 120.400 -0.170 0.000 2.117 185 D HA -0.223 4.403 4.640 -0.023 0.000 0.197 185 D C 2.223 178.403 176.300 -0.199 0.000 0.987 185 D CA 1.433 55.331 54.000 -0.170 0.000 0.829 185 D CB 0.109 40.849 40.800 -0.100 0.000 0.961 185 D HN 0.324 nan 8.370 nan 0.000 0.460 186 Q N -0.615 119.061 119.800 -0.205 0.000 2.079 186 Q HA -0.084 4.242 4.340 -0.023 0.000 0.200 186 Q C 2.208 178.042 176.000 -0.276 0.000 0.974 186 Q CA 0.779 56.461 55.803 -0.201 0.000 0.840 186 Q CB -0.155 28.487 28.738 -0.159 0.000 0.898 186 Q HN 0.314 nan 8.270 nan 0.000 0.430 187 L N 1.096 122.038 121.223 -0.469 0.000 2.127 187 L HA -0.227 4.099 4.340 -0.023 0.000 0.211 187 L C 1.854 178.563 176.870 -0.268 0.000 1.089 187 L CA 1.808 56.397 54.840 -0.419 0.000 0.757 187 L CB -0.222 41.465 42.059 -0.620 0.000 0.899 187 L HN 0.178 nan 8.230 nan 0.000 0.434 188 Q N -0.876 118.683 119.800 -0.402 0.000 2.488 188 Q HA -0.062 4.264 4.340 -0.023 0.000 0.211 188 Q C 1.151 177.012 176.000 -0.233 0.000 0.967 188 Q CA 0.666 56.157 55.803 -0.520 0.000 0.926 188 Q CB -0.030 28.362 28.738 -0.576 0.000 0.992 188 Q HN 0.619 nan 8.270 nan 0.000 0.506 189 N N 0.322 118.930 118.700 -0.153 0.000 2.422 189 N HA -0.002 4.724 4.740 -0.023 0.000 0.181 189 N C 0.005 175.499 175.510 -0.027 0.000 1.080 189 N CA 0.496 53.500 53.050 -0.077 0.000 0.893 189 N CB 0.399 38.843 38.487 -0.072 0.000 0.973 189 N HN 0.176 nan 8.380 nan 0.000 0.456 190 N N 0.240 118.935 118.700 -0.008 0.000 2.723 190 N HA 0.050 4.776 4.740 -0.023 0.000 0.290 190 N C -0.323 175.243 175.510 0.093 0.000 1.882 190 N CA -0.141 52.930 53.050 0.036 0.000 0.851 190 N CB 0.559 39.066 38.487 0.034 0.000 1.234 190 N HN 0.081 nan 8.380 nan 0.000 0.491 191 Y N 1.065 121.309 120.300 -0.094 0.000 2.397 191 Y HA 0.200 4.747 4.550 -0.006 0.000 0.292 191 Y C 0.865 176.675 175.900 -0.150 0.000 1.115 191 Y CA 0.193 58.216 58.100 -0.128 0.000 1.208 191 Y CB 0.327 38.686 38.460 -0.169 0.000 1.046 191 Y HN -0.050 nan 8.280 nan 0.000 0.552 192 S N 1.255 116.906 115.700 -0.082 0.000 2.564 192 S HA 0.164 4.620 4.470 -0.023 0.000 0.278 192 S C -0.543 173.949 174.600 -0.180 0.000 1.333 192 S CA -0.612 57.489 58.200 -0.164 0.000 1.048 192 S CB 0.043 63.197 63.200 -0.076 0.000 0.900 192 S HN 0.063 nan 8.310 nan 0.000 0.505 193 F N 1.825 121.719 119.950 -0.093 0.000 2.545 193 F HA 0.102 4.618 4.527 -0.019 0.000 0.348 193 F C 2.344 177.933 175.800 -0.352 0.000 1.163 193 F CA -0.468 57.264 58.000 -0.447 0.000 1.331 193 F CB -0.161 38.072 39.000 -1.278 0.000 1.138 193 F HN 0.724 nan 8.300 nan 0.000 0.602 194 T N -1.433 113.097 114.554 -0.039 0.000 2.915 194 T HA -0.185 4.151 4.350 -0.023 0.000 0.269 194 T C 1.002 175.744 174.700 0.070 0.000 1.071 194 T CA 1.006 63.137 62.100 0.052 0.000 1.132 194 T CB -0.831 68.125 68.868 0.147 0.000 0.878 194 T HN 0.489 nan 8.240 nan 0.000 0.479 195 F N 0.824 120.863 119.950 0.150 0.000 2.660 195 F HA 0.570 5.085 4.527 -0.020 0.000 0.297 195 F C 1.587 177.402 175.800 0.026 0.000 1.132 195 F CA -1.523 56.509 58.000 0.053 0.000 1.372 195 F CB -0.472 38.536 39.000 0.015 0.000 1.003 195 F HN 0.148 nan 8.300 nan 0.000 0.524 196 E N 1.402 121.561 120.200 -0.068 0.000 2.118 196 E HA -0.264 4.072 4.350 -0.023 0.000 0.195 196 E C 1.350 177.981 176.600 0.051 0.000 0.992 196 E CA 1.986 58.394 56.400 0.013 0.000 0.804 196 E CB 0.056 29.794 29.700 0.063 0.000 0.741 196 E HN 0.550 nan 8.360 nan 0.000 0.458 197 E N 0.425 120.641 120.200 0.027 0.000 2.153 197 E HA -0.165 4.171 4.350 -0.023 0.000 0.194 197 E C 1.844 178.411 176.600 -0.054 0.000 0.988 197 E CA 1.019 57.417 56.400 -0.004 0.000 0.811 197 E CB 0.082 29.776 29.700 -0.010 0.000 0.746 197 E HN 0.115 nan 8.360 nan 0.000 0.466 198 K N 0.194 120.547 120.400 -0.079 0.000 2.211 198 K HA -0.037 4.269 4.320 -0.023 0.000 0.203 198 K C 2.007 178.405 176.600 -0.337 0.000 1.050 198 K CA 0.696 56.840 56.287 -0.237 0.000 0.945 198 K CB -0.298 31.991 32.500 -0.352 0.000 0.732 198 K HN 0.253 nan 8.250 nan 0.000 0.451 199 L N 0.689 121.793 121.223 -0.198 0.000 2.093 199 L HA -0.122 4.204 4.340 -0.023 0.000 0.208 199 L C 2.060 178.916 176.870 -0.023 0.000 1.085 199 L CA 1.187 55.960 54.840 -0.112 0.000 0.755 199 L CB -0.263 41.844 42.059 0.080 0.000 0.904 199 L HN 0.167 nan 8.230 nan 0.000 0.435 200 K N 0.143 120.544 120.400 0.003 0.000 2.365 200 K HA -0.084 4.222 4.320 -0.023 0.000 0.199 200 K C 0.872 177.449 176.600 -0.039 0.000 1.045 200 K CA 1.017 57.339 56.287 0.058 0.000 0.962 200 K CB -0.063 32.466 32.500 0.048 0.000 0.759 200 K HN 0.451 nan 8.250 nan 0.000 0.469 201 N N -0.006 118.556 118.700 -0.229 0.000 2.171 201 N HA 0.167 4.893 4.740 -0.023 0.000 0.212 201 N C -0.429 174.810 175.510 -0.451 0.000 1.184 201 N CA -0.231 52.511 53.050 -0.514 0.000 0.888 201 N CB 0.698 38.974 38.487 -0.351 0.000 1.038 201 N HN -0.026 nan 8.380 nan 0.000 0.517 202 I N 1.089 121.447 120.570 -0.352 0.000 2.588 202 I HA 0.022 4.178 4.170 -0.023 0.000 0.283 202 I C 0.206 176.080 176.117 -0.405 0.000 1.119 202 I CA -0.243 60.776 61.300 -0.469 0.000 1.419 202 I CB 0.393 37.883 38.000 -0.849 0.000 1.394 202 I HN 0.086 nan 8.210 nan 0.000 0.562 203 N N 6.542 125.046 118.700 -0.327 0.000 2.589 203 N HA 0.171 4.897 4.740 -0.023 0.000 0.232 203 N C -0.990 174.310 175.510 -0.349 0.000 1.015 203 N CA -0.361 52.559 53.050 -0.216 0.000 0.931 203 N CB 0.120 38.545 38.487 -0.103 0.000 1.150 203 N HN 0.241 nan 8.380 nan 0.000 0.512 204 Y N 0.880 120.954 120.300 -0.376 0.000 2.597 204 Y HA 0.045 4.581 4.550 -0.024 0.000 0.336 204 Y C 1.337 176.827 175.900 -0.684 0.000 1.216 204 Y CA 0.204 57.910 58.100 -0.657 0.000 1.463 204 Y CB 0.769 38.746 38.460 -0.804 0.000 1.303 204 Y HN 0.338 nan 8.280 nan 0.000 0.576 205 Q N 4.989 124.341 119.800 -0.746 0.000 2.526 205 Q HA 0.237 4.563 4.340 -0.023 0.000 0.353 205 Q C -1.431 174.392 176.000 -0.295 0.000 0.977 205 Q CA -0.113 55.457 55.803 -0.387 0.000 1.027 205 Q CB -0.361 28.264 28.738 -0.188 0.000 1.272 205 Q HN 0.608 nan 8.270 nan 0.000 0.420 206 F N -3.293 116.723 119.950 0.111 0.000 2.817 206 F HA 0.582 5.095 4.527 -0.024 0.000 0.317 206 F C -3.021 172.865 175.800 0.142 0.000 1.168 206 F CA -3.339 54.709 58.000 0.080 0.000 0.911 206 F CB 0.001 39.024 39.000 0.037 0.000 1.337 206 F HN -0.262 nan 8.300 nan 0.000 0.464 207 P HA 0.175 nan 4.420 nan 0.000 0.264 207 P C -1.212 176.435 177.300 0.579 0.000 1.193 207 P CA 0.634 63.971 63.100 0.395 0.000 0.763 207 P CB 0.144 31.998 31.700 0.257 0.000 0.810 208 F N 4.160 124.264 119.950 0.256 0.000 2.716 208 F HA 0.444 4.957 4.527 -0.025 0.000 0.354 208 F C -0.567 175.251 175.800 0.029 0.000 1.168 208 F CA -0.877 57.194 58.000 0.117 0.000 1.045 208 F CB 1.126 40.152 39.000 0.044 0.000 1.311 208 F HN 0.010 nan 8.300 nan 0.000 0.477 209 K N 7.202 127.338 120.400 -0.441 0.000 2.292 209 K HA 0.761 5.067 4.320 -0.023 0.000 0.257 209 K C -1.298 174.807 176.600 -0.825 0.000 0.940 209 K CA -0.480 55.500 56.287 -0.512 0.000 0.811 209 K CB 1.391 33.624 32.500 -0.445 0.000 1.120 209 K HN 0.736 nan 8.250 nan 0.000 0.428 213 G N 0.222 109.086 108.800 0.107 0.000 2.495 213 G HA2 0.592 4.538 3.960 -0.023 0.000 0.318 213 G HA3 0.592 4.538 3.960 -0.023 0.000 0.318 213 G C -0.074 174.893 174.900 0.111 0.000 1.257 213 G CA -0.426 44.724 45.100 0.083 0.000 0.962 213 G HN 1.160 nan 8.290 nan 0.000 0.483 214 R N 1.197 121.684 120.500 -0.020 0.000 2.120 214 R HA -0.047 4.279 4.340 -0.023 0.000 0.234 214 R C 1.338 177.719 176.300 0.135 0.000 1.123 214 R CA 1.717 57.756 56.100 -0.103 0.000 0.975 214 R CB -0.347 29.846 30.300 -0.179 0.000 0.866 214 R HN 0.608 nan 8.270 nan 0.000 0.446 215 N N 0.378 119.137 118.700 0.099 0.000 2.276 215 N HA -0.000 4.726 4.740 -0.023 0.000 0.212 215 N C -0.871 174.739 175.510 0.165 0.000 1.127 215 N CA -0.050 53.061 53.050 0.101 0.000 0.834 215 N CB 0.308 38.800 38.487 0.008 0.000 1.014 215 N HN 0.107 nan 8.380 nan 0.000 0.491 216 D N 1.982 122.503 120.400 0.202 0.000 2.359 216 D HA -0.044 4.582 4.640 -0.023 0.000 0.250 216 D C 0.939 177.320 176.300 0.135 0.000 1.264 216 D CA -0.027 54.098 54.000 0.208 0.000 0.911 216 D CB 0.678 41.628 40.800 0.250 0.000 1.056 216 D HN 0.294 nan 8.370 nan 0.000 0.499 217 Q N 3.119 122.980 119.800 0.101 0.000 2.425 217 Q HA -0.020 4.306 4.340 -0.023 0.000 0.204 217 Q C 0.748 176.730 176.000 -0.029 0.000 0.933 217 Q CA 0.420 56.247 55.803 0.040 0.000 0.939 217 Q CB 0.126 28.894 28.738 0.050 0.000 1.044 217 Q HN 0.319 nan 8.270 nan 0.000 0.513 218 V N 1.026 120.882 119.914 -0.096 0.000 2.436 218 V HA -0.066 4.040 4.120 -0.023 0.000 0.240 218 V C 2.143 178.150 176.094 -0.145 0.000 1.040 218 V CA 1.426 63.599 62.300 -0.212 0.000 1.052 218 V CB 0.419 31.841 31.823 -0.668 0.000 0.707 218 V HN 0.387 nan 8.190 nan 0.000 0.469 219 V N -2.890 116.971 119.914 -0.089 0.000 3.502 219 V HA 0.715 4.821 4.120 -0.023 0.000 0.288 219 V C 1.119 177.204 176.094 -0.014 0.000 1.461 219 V CA 0.443 62.725 62.300 -0.031 0.000 1.029 219 V CB -0.411 31.438 31.823 0.043 0.000 0.843 219 V HN 0.705 nan 8.190 nan 0.000 0.438 220 G N 2.182 110.991 108.800 0.015 0.000 2.582 220 G HA2 -0.365 3.581 3.960 -0.023 0.000 0.288 220 G HA3 -0.365 3.581 3.960 -0.023 0.000 0.288 220 G C 0.223 175.168 174.900 0.075 0.000 1.247 220 G CA 1.812 46.904 45.100 -0.012 0.000 0.972 220 G HN 1.529 nan 8.290 nan 0.000 0.557 221 Y N -3.040 117.276 120.300 0.026 0.000 2.449 221 Y HA 0.463 5.000 4.550 -0.023 0.000 0.278 221 Y C 2.510 178.418 175.900 0.013 0.000 1.066 221 Y CA 0.729 58.839 58.100 0.017 0.000 1.166 221 Y CB -0.279 38.190 38.460 0.014 0.000 1.346 221 Y HN 0.453 nan 8.280 nan 0.000 0.562 222 Q N 1.746 121.345 119.800 -0.336 0.000 2.046 222 Q HA -0.136 4.190 4.340 -0.023 0.000 0.200 222 Q C 1.444 177.427 176.000 -0.028 0.000 0.975 222 Q CA 2.148 57.876 55.803 -0.126 0.000 0.836 222 Q CB -0.104 28.497 28.738 -0.228 0.000 0.896 222 Q HN 0.662 nan 8.270 nan 0.000 0.428 223 E N 0.601 120.772 120.200 -0.049 0.000 2.153 223 E HA -0.227 4.109 4.350 -0.023 0.000 0.194 223 E C 2.011 178.637 176.600 0.044 0.000 0.988 223 E CA 1.019 57.422 56.400 0.004 0.000 0.811 223 E CB 0.019 29.717 29.700 -0.003 0.000 0.746 223 E HN 0.303 nan 8.360 nan 0.000 0.466 224 Q N 0.290 120.118 119.800 0.047 0.000 2.123 224 Q HA -0.099 4.227 4.340 -0.023 0.000 0.199 224 Q C 2.012 178.044 176.000 0.053 0.000 0.966 224 Q CA 0.723 56.562 55.803 0.060 0.000 0.845 224 Q CB -0.106 28.658 28.738 0.044 0.000 0.907 224 Q HN 0.138 nan 8.270 nan 0.000 0.439 225 L N 0.911 122.174 121.223 0.067 0.000 2.042 225 L HA -0.192 4.134 4.340 -0.023 0.000 0.210 225 L C 2.142 179.031 176.870 0.031 0.000 1.076 225 L CA 1.810 56.685 54.840 0.058 0.000 0.749 225 L CB -0.712 41.405 42.059 0.096 0.000 0.893 225 L HN 0.180 nan 8.230 nan 0.000 0.432 226 K N -0.429 119.993 120.400 0.037 0.000 2.147 226 K HA -0.143 4.163 4.320 -0.023 0.000 0.205 226 K C 2.075 178.646 176.600 -0.049 0.000 1.049 226 K CA 1.020 57.325 56.287 0.031 0.000 0.936 226 K CB -0.064 32.473 32.500 0.062 0.000 0.722 226 K HN 0.260 nan 8.250 nan 0.000 0.446 227 L N 0.819 122.014 121.223 -0.047 0.000 2.056 227 L HA -0.177 4.149 4.340 -0.023 0.000 0.207 227 L C 2.207 178.877 176.870 -0.334 0.000 1.078 227 L CA 0.497 55.203 54.840 -0.225 0.000 0.749 227 L CB -0.421 41.711 42.059 0.122 0.000 0.901 227 L HN 0.183 nan 8.230 nan 0.000 0.433 228 I N 0.252 120.774 120.570 -0.079 0.000 2.335 228 I HA -0.274 3.882 4.170 -0.023 0.000 0.251 228 I C 2.233 178.300 176.117 -0.082 0.000 1.129 228 I CA 1.211 62.495 61.300 -0.026 0.000 1.402 228 I CB -1.548 36.459 38.000 0.013 0.000 1.069 228 I HN 0.351 nan 8.210 nan 0.000 0.424 229 N N 1.776 120.410 118.700 -0.110 0.000 2.049 229 N HA -0.260 4.466 4.740 -0.023 0.000 0.198 229 N C 1.454 176.946 175.510 -0.030 0.000 1.030 229 N CA 2.125 55.146 53.050 -0.049 0.000 0.870 229 N CB -0.281 38.214 38.487 0.013 0.000 1.045 229 N HN 0.677 nan 8.380 nan 0.000 0.434 230 H N -3.216 115.872 119.070 0.030 0.000 2.487 230 H HA 0.489 5.030 4.556 -0.024 0.000 0.290 230 H C -0.849 174.473 175.328 -0.011 0.000 1.081 230 H CA -0.738 55.309 56.048 -0.002 0.000 1.116 230 H CB -0.887 28.859 29.762 -0.027 0.000 1.560 230 H HN 0.026 nan 8.280 nan 0.000 0.548 231 N N 1.354 120.029 118.700 -0.041 0.000 2.476 231 N HA 0.055 4.781 4.740 -0.023 0.000 0.257 231 N C 0.663 176.205 175.510 0.053 0.000 0.970 231 N CA -0.496 52.570 53.050 0.027 0.000 0.938 231 N CB 1.317 39.856 38.487 0.086 0.000 1.144 231 N HN 0.584 nan 8.380 nan 0.000 0.500 232 E N 1.227 121.450 120.200 0.038 0.000 2.347 232 E HA -0.120 4.216 4.350 -0.023 0.000 0.196 232 E C -0.146 176.490 176.600 0.059 0.000 1.008 232 E CA 0.900 57.323 56.400 0.038 0.000 0.852 232 E CB 0.085 29.796 29.700 0.017 0.000 0.783 232 E HN 0.400 nan 8.360 nan 0.000 0.505 233 N N 1.190 119.942 118.700 0.087 0.000 2.275 233 N HA 0.116 4.842 4.740 -0.023 0.000 0.236 233 N C -0.084 175.541 175.510 0.191 0.000 1.154 233 N CA 0.267 53.393 53.050 0.126 0.000 0.866 233 N CB 1.274 39.837 38.487 0.127 0.000 1.093 233 N HN 0.135 nan 8.380 nan 0.000 0.515 234 G N 0.653 109.562 108.800 0.183 0.000 2.380 234 G HA2 0.297 4.243 3.960 -0.023 0.000 0.262 234 G HA3 0.297 4.243 3.960 -0.023 0.000 0.262 234 G C -0.167 174.798 174.900 0.109 0.000 1.243 234 G CA -0.089 45.137 45.100 0.209 0.000 0.865 234 G HN 0.130 nan 8.290 nan 0.000 0.513 235 E N 0.570 120.804 120.200 0.056 0.000 2.312 235 E HA 0.657 4.993 4.350 -0.023 0.000 0.267 235 E C -1.096 175.453 176.600 -0.085 0.000 0.894 235 E CA -0.734 55.672 56.400 0.010 0.000 0.773 235 E CB 3.078 32.806 29.700 0.048 0.000 1.241 235 E HN 0.406 nan 8.360 nan 0.000 0.432 236 I N 1.161 121.683 120.570 -0.080 0.000 2.775 236 I HA 0.276 4.432 4.170 -0.023 0.000 0.295 236 I C -1.839 174.202 176.117 -0.126 0.000 1.287 236 I CA -0.845 60.381 61.300 -0.123 0.000 1.029 236 I CB 1.924 39.881 38.000 -0.071 0.000 1.282 236 I HN 0.278 nan 8.210 nan 0.000 0.426 237 V N 7.411 127.218 119.914 -0.178 0.000 2.407 237 V HA 0.486 4.592 4.120 -0.023 0.000 0.291 237 V C -0.861 175.173 176.094 -0.101 0.000 1.018 237 V CA -0.584 61.614 62.300 -0.171 0.000 0.842 237 V CB 1.510 33.138 31.823 -0.326 0.000 0.996 237 V HN 0.471 nan 8.190 nan 0.000 0.426 238 L N 7.216 128.397 121.223 -0.069 0.000 2.343 238 L HA 0.715 5.041 4.340 -0.023 0.000 0.278 238 L C -1.038 175.792 176.870 -0.066 0.000 0.996 238 L CA 0.046 54.845 54.840 -0.068 0.000 0.831 238 L CB 1.281 43.287 42.059 -0.088 0.000 1.232 238 L HN 0.548 nan 8.230 nan 0.000 0.413 239 L N 4.304 125.497 121.223 -0.051 0.000 2.354 239 L HA 0.578 4.904 4.340 -0.023 0.000 0.269 239 L C 0.006 176.845 176.870 -0.051 0.000 1.005 239 L CA -0.996 53.824 54.840 -0.034 0.000 0.819 239 L CB 1.817 43.880 42.059 0.006 0.000 1.311 239 L HN 0.571 nan 8.230 nan 0.000 0.423 240 N N 1.868 120.538 118.700 -0.050 0.000 2.371 240 N HA 0.133 4.859 4.740 -0.023 0.000 0.243 240 N C 0.057 175.553 175.510 -0.024 0.000 1.287 240 N CA -0.085 52.937 53.050 -0.047 0.000 0.911 240 N CB 0.288 38.749 38.487 -0.042 0.000 1.142 240 N HN 0.470 nan 8.380 nan 0.000 0.451 241 R N -1.636 118.846 120.500 -0.029 0.000 3.422 241 R HA -0.139 4.187 4.340 -0.023 0.000 0.267 241 R C -0.793 175.504 176.300 -0.005 0.000 1.074 241 R CA 0.583 56.668 56.100 -0.026 0.000 0.718 241 R CB -2.478 27.811 30.300 -0.019 0.000 1.157 241 R HN 0.547 nan 8.270 nan 0.000 0.440 242 T N -1.184 113.374 114.554 0.007 0.000 3.172 242 T HA 0.558 4.894 4.350 -0.023 0.000 0.320 242 T C 0.334 175.081 174.700 0.077 0.000 1.085 242 T CA -0.097 62.029 62.100 0.043 0.000 1.052 242 T CB 2.193 71.087 68.868 0.044 0.000 1.107 242 T HN 0.376 nan 8.240 nan 0.000 0.458 243 G N 0.254 109.124 108.800 0.117 0.000 3.211 243 G HA2 0.384 4.330 3.960 -0.023 0.000 0.167 243 G HA3 0.384 4.330 3.960 -0.023 0.000 0.167 243 G C 0.428 175.467 174.900 0.232 0.000 1.212 243 G CA -0.202 45.012 45.100 0.190 0.000 0.928 243 G HN 0.712 nan 8.290 nan 0.000 0.607 244 H N 0.011 119.178 119.070 0.162 0.000 2.428 244 H HA 0.068 4.610 4.556 -0.024 0.000 0.296 244 H C 0.912 176.390 175.328 0.250 0.000 1.062 244 H CA 0.967 57.125 56.048 0.185 0.000 1.350 244 H CB 0.151 30.003 29.762 0.151 0.000 1.403 244 H HN 0.181 nan 8.280 nan 0.000 0.533 245 N N 1.477 120.307 118.700 0.216 0.000 3.243 245 N HA 0.040 4.766 4.740 -0.023 0.000 0.310 245 N C 0.041 175.588 175.510 0.063 0.000 1.313 245 N CA 0.005 53.133 53.050 0.130 0.000 1.204 245 N CB -0.461 38.155 38.487 0.215 0.000 1.483 245 N HN 0.394 nan 8.380 nan 0.000 0.553 249 D N 1.813 122.279 120.400 0.109 0.000 2.123 249 D HA -0.127 4.499 4.640 -0.023 0.000 0.196 249 D C 0.954 177.311 176.300 0.094 0.000 0.992 249 D CA 1.484 55.541 54.000 0.094 0.000 0.833 249 D CB 0.068 40.915 40.800 0.078 0.000 0.954 249 D HN 0.313 nan 8.370 nan 0.000 0.455 250 Q N -0.062 119.801 119.800 0.105 0.000 2.506 250 Q HA 0.167 4.493 4.340 -0.023 0.000 0.380 250 Q C 0.952 177.056 176.000 0.172 0.000 0.867 250 Q CA -0.178 55.700 55.803 0.124 0.000 1.093 250 Q CB 1.399 30.209 28.738 0.120 0.000 1.388 250 Q HN 0.235 nan 8.270 nan 0.000 0.400 251 R N 1.112 121.721 120.500 0.182 0.000 2.080 251 R HA -0.172 4.154 4.340 -0.023 0.000 0.236 251 R C 1.156 177.592 176.300 0.226 0.000 1.137 251 R CA 2.006 58.265 56.100 0.264 0.000 0.943 251 R CB 0.357 30.782 30.300 0.208 0.000 0.846 251 R HN 0.323 nan 8.270 nan 0.000 0.431 252 E N -0.034 120.255 120.200 0.149 0.000 2.058 252 E HA -0.212 4.124 4.350 -0.023 0.000 0.194 252 E C 2.040 178.776 176.600 0.226 0.000 0.997 252 E CA 1.286 57.767 56.400 0.136 0.000 0.801 252 E CB -0.197 29.553 29.700 0.085 0.000 0.746 252 E HN 0.525 nan 8.360 nan 0.000 0.450 253 A N 1.045 124.010 122.820 0.241 0.000 1.883 253 A HA -0.182 4.124 4.320 -0.023 0.000 0.217 253 A C 2.547 180.435 177.584 0.506 0.000 1.186 253 A CA 1.502 53.755 52.037 0.361 0.000 0.624 253 A CB -0.820 18.360 19.000 0.300 0.000 0.822 253 A HN 0.125 nan 8.150 nan 0.000 0.444 254 V N -0.056 120.120 119.914 0.436 0.000 2.287 254 V HA -0.211 3.895 4.120 -0.023 0.000 0.248 254 V C 2.837 179.226 176.094 0.492 0.000 1.053 254 V CA 2.094 64.702 62.300 0.513 0.000 1.027 254 V CB -1.596 30.477 31.823 0.415 0.000 0.646 254 V HN 0.617 nan 8.190 nan 0.000 0.447 255 G N -1.080 107.927 108.800 0.344 0.000 2.422 255 G HA2 -0.306 3.640 3.960 -0.023 0.000 0.218 255 G HA3 -0.306 3.640 3.960 -0.023 0.000 0.218 255 G C 1.546 176.613 174.900 0.278 0.000 1.146 255 G CA 0.977 46.216 45.100 0.232 0.000 0.769 255 G HN 0.490 nan 8.290 nan 0.000 0.547 256 F N 0.920 120.970 119.950 0.166 0.000 2.084 256 F HA -0.038 4.474 4.527 -0.024 0.000 0.296 256 F C 2.665 178.511 175.800 0.077 0.000 1.111 256 F CA 1.787 59.830 58.000 0.072 0.000 1.224 256 F CB -0.243 38.752 39.000 -0.008 0.000 0.991 256 F HN 0.174 nan 8.300 nan 0.000 0.471 257 H N -1.371 117.912 119.070 0.356 0.000 2.423 257 H HA -0.134 4.408 4.556 -0.023 0.000 0.297 257 H C 2.093 177.648 175.328 0.378 0.000 1.075 257 H CA 1.689 57.952 56.048 0.358 0.000 1.342 257 H CB -0.593 29.499 29.762 0.551 0.000 1.395 257 H HN 0.387 nan 8.280 nan 0.000 0.530 258 F N 2.027 122.078 119.950 0.169 0.000 2.163 258 F HA -0.119 4.395 4.527 -0.022 0.000 0.297 258 F C 1.837 177.639 175.800 0.003 0.000 1.094 258 F CA 1.010 58.887 58.000 -0.205 0.000 1.290 258 F CB -0.064 38.782 39.000 -0.256 0.000 1.017 258 F HN -0.056 nan 8.300 nan 0.000 0.483 259 D N 0.410 120.816 120.400 0.010 0.000 2.123 259 D HA -0.199 4.427 4.640 -0.023 0.000 0.196 259 D C 2.253 178.448 176.300 -0.174 0.000 0.992 259 D CA 1.276 55.209 54.000 -0.112 0.000 0.833 259 D CB -0.607 40.144 40.800 -0.081 0.000 0.954 259 D HN 0.275 nan 8.370 nan 0.000 0.455 260 L N -0.205 120.887 121.223 -0.217 0.000 2.046 260 L HA -0.099 4.227 4.340 -0.023 0.000 0.208 260 L C 2.080 178.952 176.870 0.003 0.000 1.077 260 L CA 1.211 55.945 54.840 -0.177 0.000 0.747 260 L CB -0.607 41.286 42.059 -0.277 0.000 0.896 260 L HN -0.039 nan 8.230 nan 0.000 0.432 261 F N -0.474 119.433 119.950 -0.072 0.000 2.095 261 F HA -0.257 4.256 4.527 -0.023 0.000 0.298 261 F C 2.108 177.807 175.800 -0.168 0.000 1.104 261 F CA 1.750 59.725 58.000 -0.042 0.000 1.232 261 F CB -0.368 38.657 39.000 0.042 0.000 0.987 261 F HN 0.019 nan 8.300 nan 0.000 0.475 262 L N -0.158 120.879 121.223 -0.310 0.000 2.017 262 L HA -0.242 4.084 4.340 -0.023 0.000 0.208 262 L C 2.150 178.891 176.870 -0.214 0.000 1.073 262 L CA 1.704 56.310 54.840 -0.391 0.000 0.745 262 L CB -0.919 40.893 42.059 -0.411 0.000 0.894 262 L HN 0.061 nan 8.230 nan 0.000 0.432 263 D N -0.196 120.119 120.400 -0.141 0.000 2.123 263 D HA -0.243 4.383 4.640 -0.023 0.000 0.196 263 D C 2.028 178.269 176.300 -0.098 0.000 0.992 263 D CA 1.139 55.086 54.000 -0.088 0.000 0.833 263 D CB -0.101 40.657 40.800 -0.070 0.000 0.954 263 D HN 0.325 nan 8.370 nan 0.000 0.455 264 E N -0.396 119.729 120.200 -0.126 0.000 2.085 264 E HA -0.187 4.149 4.350 -0.023 0.000 0.194 264 E C 1.626 178.133 176.600 -0.155 0.000 0.994 264 E CA 0.742 57.075 56.400 -0.113 0.000 0.801 264 E CB 0.057 29.700 29.700 -0.096 0.000 0.743 264 E HN 0.117 nan 8.360 nan 0.000 0.453 265 L N 0.974 122.042 121.223 -0.258 0.000 2.209 265 L HA 0.025 4.351 4.340 -0.023 0.000 0.207 265 L C 1.390 178.185 176.870 -0.125 0.000 1.094 265 L CA 0.744 55.443 54.840 -0.235 0.000 0.790 265 L CB -0.794 41.046 42.059 -0.366 0.000 0.932 265 L HN 0.092 nan 8.230 nan 0.000 0.447 266 N N 0.000 118.645 118.700 -0.092 0.000 1.763 266 N HA 0.000 4.726 4.740 -0.023 0.000 0.220 266 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 266 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667