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 3dsr_1_A DATA FIRST_RESID 12 DATA SEQUENCE AGPLIFVEKT EPVGYNEIVN IKMGDGTVRR GQVLDSSADI VVVQVFEGXX DATA SEQUENCE XXXXXXXXIF TGETLKLPAS VDLLGRILSG SGEPRDGGPR IVPDQLLDIN DATA SEQUENCE GAAMNPYARL PPKDFIQTGI STIDGTNTLV RGQKLPIFSA SGLPHNEIAL DATA SEQUENCE QIARQASVPG SESAFAVVFA AMGITNEEAQ YFMSDFEKTG ALERAVVFLN DATA SEQUENCE LADDPAVERI VTPRMALTAA EYLAYEHGMH VLVILTDITN YAEALRQMGA DATA SEQUENCE XXXXXXXXXX XPGYMYTDLA TLYERAGIVK GAKGSVTQIP ILSMPXXXXX DATA SEQUENCE XPIPDLSGYI TEGQIVVARE LHRKGIYPPI NVLPSLSRLM NSGIGAGKTR DATA SEQUENCE EDHKAVSDQM YAGYAEGRDL RGLVAIVGKE ALSERDTKFL EFADLFEDKF DATA SEQUENCE VRQGRNENRT IEDTLEIGWQ ILTHLPENQL GRIDNKYIQK YHPAHR 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.672 177.584 0.147 0.000 1.274 12 A CA 0.000 52.158 52.037 0.201 0.000 0.836 12 A CB 0.000 19.058 19.000 0.097 0.000 0.831 13 G N -1.215 107.635 108.800 0.083 0.000 2.553 13 G HA2 0.525 4.509 3.960 0.040 0.000 0.106 13 G HA3 0.525 4.509 3.960 0.040 0.000 0.106 13 G C -3.241 171.656 174.900 -0.005 0.000 1.126 13 G CA 0.411 45.533 45.100 0.037 0.000 1.075 13 G HN 1.081 nan 8.290 nan 0.000 0.472 14 P HA 0.631 nan 4.420 nan 0.000 0.282 14 P C -0.834 176.390 177.300 -0.127 0.000 1.249 14 P CA -0.417 62.642 63.100 -0.067 0.000 0.806 14 P CB 1.576 33.239 31.700 -0.061 0.000 0.984 15 L N 3.113 124.238 121.223 -0.164 0.000 2.397 15 L HA 0.358 4.723 4.340 0.040 0.000 0.271 15 L C 0.768 177.398 176.870 -0.400 0.000 1.148 15 L CA 0.038 54.700 54.840 -0.296 0.000 0.825 15 L CB -0.043 41.826 42.059 -0.317 0.000 1.117 15 L HN 0.387 nan 8.230 nan 0.000 0.456 16 I N -1.769 118.494 120.570 -0.511 0.000 3.322 16 I HA 0.648 4.843 4.170 0.040 0.000 0.313 16 I C -1.410 174.253 176.117 -0.757 0.000 1.129 16 I CA -0.890 60.101 61.300 -0.515 0.000 0.963 16 I CB 2.348 40.215 38.000 -0.222 0.000 1.273 16 I HN 0.180 nan 8.210 nan 0.000 0.473 17 F N 2.419 122.351 119.950 -0.031 0.000 2.518 17 F HA 0.681 5.232 4.527 0.040 0.000 0.323 17 F C -0.140 175.653 175.800 -0.012 0.000 1.129 17 F CA -0.853 57.134 58.000 -0.021 0.000 0.920 17 F CB 2.102 41.091 39.000 -0.019 0.000 1.160 17 F HN 0.439 nan 8.300 nan 0.000 0.440 18 V N -0.567 119.443 119.914 0.160 0.000 2.769 18 V HA 0.606 4.750 4.120 0.040 0.000 0.312 18 V C -0.236 175.931 176.094 0.122 0.000 1.061 18 V CA -1.025 61.343 62.300 0.113 0.000 0.931 18 V CB 1.783 33.665 31.823 0.099 0.000 1.010 18 V HN 0.743 nan 8.190 nan 0.000 0.433 19 E N 2.053 122.313 120.200 0.100 0.000 2.452 19 E HA 0.072 4.447 4.350 0.040 0.000 0.261 19 E C -0.195 176.490 176.600 0.142 0.000 0.987 19 E CA 0.188 56.645 56.400 0.095 0.000 0.926 19 E CB 0.667 30.409 29.700 0.070 0.000 0.934 19 E HN 0.676 nan 8.360 nan 0.000 0.452 20 K N 3.127 123.590 120.400 0.106 0.000 2.184 20 K HA 0.017 4.361 4.320 0.040 0.000 0.259 20 K C 1.102 177.765 176.600 0.105 0.000 1.119 20 K CA 0.022 56.364 56.287 0.093 0.000 0.991 20 K CB 0.134 32.650 32.500 0.027 0.000 1.522 20 K HN 0.610 nan 8.250 nan 0.000 0.405 21 T N 0.608 115.289 114.554 0.211 0.000 2.746 21 T HA -0.179 4.195 4.350 0.040 0.000 0.267 21 T C 0.219 174.988 174.700 0.115 0.000 1.039 21 T CA 1.212 63.422 62.100 0.184 0.000 1.142 21 T CB -0.212 68.812 68.868 0.261 0.000 0.866 21 T HN 0.675 nan 8.240 nan 0.000 0.444 22 E N -0.056 120.183 120.200 0.064 0.000 2.445 22 E HA 0.657 5.031 4.350 0.040 0.000 0.279 22 E C -3.395 173.104 176.600 -0.168 0.000 1.018 22 E CA -2.601 53.777 56.400 -0.036 0.000 0.816 22 E CB 0.017 29.720 29.700 0.005 0.000 1.356 22 E HN 0.029 nan 8.360 nan 0.000 0.462 23 P HA 0.307 nan 4.420 nan 0.000 0.271 23 P C -0.906 176.273 177.300 -0.201 0.000 1.218 23 P CA -0.468 62.551 63.100 -0.136 0.000 0.780 23 P CB 0.682 32.337 31.700 -0.075 0.000 0.901 24 V N -1.109 118.693 119.914 -0.188 0.000 3.048 24 V HA 0.815 4.960 4.120 0.040 0.000 0.303 24 V C 0.359 176.400 176.094 -0.089 0.000 1.214 24 V CA -0.378 61.799 62.300 -0.204 0.000 0.984 24 V CB 1.508 33.107 31.823 -0.374 0.000 1.054 24 V HN 0.637 nan 8.190 nan 0.000 0.430 25 G N 1.335 110.108 108.800 -0.045 0.000 2.832 25 G HA2 0.455 4.440 3.960 0.040 0.000 0.187 25 G HA3 0.455 4.440 3.960 0.040 0.000 0.187 25 G C -0.865 174.119 174.900 0.140 0.000 1.817 25 G CA 0.465 45.587 45.100 0.038 0.000 0.896 25 G HN 1.083 nan 8.290 nan 0.000 0.453 26 Y N -1.031 119.248 120.300 -0.035 0.000 2.624 26 Y HA 0.259 4.833 4.550 0.040 0.000 0.334 26 Y C -0.449 175.447 175.900 -0.008 0.000 1.155 26 Y CA -0.791 57.295 58.100 -0.025 0.000 1.046 26 Y CB 1.306 39.753 38.460 -0.022 0.000 1.316 26 Y HN 0.459 nan 8.280 nan 0.000 0.457 27 N N 1.710 120.270 118.700 -0.233 0.000 2.701 27 N HA -0.267 4.497 4.740 0.040 0.000 0.250 27 N C -0.729 174.772 175.510 -0.014 0.000 1.046 27 N CA 1.443 54.440 53.050 -0.088 0.000 0.733 27 N CB -0.761 37.759 38.487 0.056 0.000 0.973 27 N HN 0.727 nan 8.380 nan 0.000 0.541 28 E N 0.392 120.562 120.200 -0.051 0.000 2.089 28 E HA 0.220 4.595 4.350 0.040 0.000 0.284 28 E C -0.114 176.493 176.600 0.012 0.000 1.023 28 E CA -0.784 55.614 56.400 -0.003 0.000 0.819 28 E CB 0.464 30.152 29.700 -0.020 0.000 1.076 28 E HN 0.053 nan 8.360 nan 0.000 0.396 29 I N 5.622 126.232 120.570 0.066 0.000 2.581 29 I HA -0.052 4.142 4.170 0.040 0.000 0.285 29 I C -0.082 176.087 176.117 0.087 0.000 1.129 29 I CA 0.470 61.831 61.300 0.100 0.000 1.397 29 I CB 0.214 38.308 38.000 0.156 0.000 1.399 29 I HN 0.217 nan 8.210 nan 0.000 0.537 30 V N 3.343 123.289 119.914 0.053 0.000 3.078 30 V HA 0.673 4.818 4.120 0.040 0.000 0.311 30 V C -0.480 175.614 176.094 -0.000 0.000 1.138 30 V CA -1.082 61.284 62.300 0.110 0.000 1.007 30 V CB 2.178 34.161 31.823 0.266 0.000 1.045 30 V HN 0.580 nan 8.190 nan 0.000 0.432 31 N N 1.460 120.128 118.700 -0.055 0.000 2.456 31 N HA 0.816 5.580 4.740 0.040 0.000 0.288 31 N C -1.079 174.317 175.510 -0.190 0.000 1.059 31 N CA -0.305 52.675 53.050 -0.116 0.000 0.946 31 N CB 1.593 40.011 38.487 -0.114 0.000 1.150 31 N HN 0.771 nan 8.380 nan 0.000 0.479 32 I N 0.799 121.285 120.570 -0.140 0.000 2.533 32 I HA 0.302 4.497 4.170 0.040 0.000 0.290 32 I C -0.195 175.860 176.117 -0.104 0.000 1.056 32 I CA -0.719 60.500 61.300 -0.134 0.000 1.057 32 I CB 2.038 39.977 38.000 -0.103 0.000 1.240 32 I HN 0.160 nan 8.210 nan 0.000 0.423 33 K N 6.594 126.934 120.400 -0.100 0.000 2.268 33 K HA 0.461 4.806 4.320 0.040 0.000 0.276 33 K C -0.557 176.012 176.600 -0.052 0.000 1.080 33 K CA -0.687 55.557 56.287 -0.072 0.000 0.910 33 K CB 0.750 33.207 32.500 -0.072 0.000 1.163 33 K HN 0.453 nan 8.250 nan 0.000 0.465 34 M N 1.015 120.589 119.600 -0.044 0.000 2.226 34 M HA 0.063 4.568 4.480 0.040 0.000 0.324 34 M C 1.728 178.012 176.300 -0.026 0.000 1.112 34 M CA 0.106 55.385 55.300 -0.034 0.000 1.176 34 M CB 0.062 32.642 32.600 -0.034 0.000 1.430 34 M HN 0.737 nan 8.290 nan 0.000 0.462 35 G N 0.319 109.107 108.800 -0.020 0.000 2.462 35 G HA2 -0.236 3.748 3.960 0.040 0.000 0.220 35 G HA3 -0.236 3.748 3.960 0.040 0.000 0.220 35 G C 1.193 176.084 174.900 -0.014 0.000 1.121 35 G CA 0.767 45.858 45.100 -0.016 0.000 0.758 35 G HN 0.793 nan 8.290 nan 0.000 0.559 36 D N 0.495 120.885 120.400 -0.017 0.000 2.104 36 D HA 0.002 4.667 4.640 0.040 0.000 0.194 36 D C 2.229 178.520 176.300 -0.016 0.000 0.994 36 D CA 2.173 56.163 54.000 -0.016 0.000 0.830 36 D CB -0.372 40.416 40.800 -0.019 0.000 0.959 36 D HN 0.436 nan 8.370 nan 0.000 0.452 37 G N -1.378 107.409 108.800 -0.020 0.000 2.316 37 G HA2 -0.202 3.783 3.960 0.040 0.000 0.203 37 G HA3 -0.202 3.783 3.960 0.040 0.000 0.203 37 G C 0.473 175.359 174.900 -0.024 0.000 0.999 37 G CA 0.503 45.590 45.100 -0.021 0.000 0.649 37 G HN 0.571 nan 8.290 nan 0.000 0.489 38 T N 0.180 114.720 114.554 -0.023 0.000 2.918 38 T HA 0.555 4.929 4.350 0.040 0.000 0.302 38 T C 0.170 174.851 174.700 -0.032 0.000 1.045 38 T CA -0.139 61.947 62.100 -0.024 0.000 1.114 38 T CB 2.687 71.543 68.868 -0.020 0.000 0.965 38 T HN 0.740 nan 8.240 nan 0.000 0.540 39 V N 2.736 122.631 119.914 -0.032 0.000 2.398 39 V HA 0.580 4.725 4.120 0.040 0.000 0.286 39 V C 0.246 176.318 176.094 -0.036 0.000 1.026 39 V CA -0.840 61.435 62.300 -0.042 0.000 0.868 39 V CB 1.301 33.097 31.823 -0.045 0.000 0.982 39 V HN 0.761 nan 8.190 nan 0.000 0.443 40 R N 2.974 123.444 120.500 -0.051 0.000 2.778 40 R HA 0.757 5.122 4.340 0.040 0.000 0.277 40 R C -0.673 175.582 176.300 -0.075 0.000 0.977 40 R CA -0.726 55.344 56.100 -0.049 0.000 0.950 40 R CB 1.635 31.899 30.300 -0.061 0.000 1.165 40 R HN 0.643 nan 8.270 nan 0.000 0.474 41 R N -0.073 120.394 120.500 -0.054 0.000 2.720 41 R HA 0.820 5.185 4.340 0.040 0.000 0.272 41 R C -0.101 175.904 176.300 -0.491 0.000 0.991 41 R CA -0.391 55.643 56.100 -0.109 0.000 1.010 41 R CB 1.823 32.174 30.300 0.086 0.000 1.141 41 R HN 0.811 nan 8.270 nan 0.000 0.494 42 G N -0.421 107.927 108.800 -0.753 0.000 2.588 42 G HA2 0.347 4.332 3.960 0.040 0.000 0.281 42 G HA3 0.347 4.332 3.960 0.040 0.000 0.281 42 G C -1.728 172.684 174.900 -0.812 0.000 1.223 42 G CA -0.691 43.492 45.100 -1.527 0.000 0.871 42 G HN 0.518 nan 8.290 nan 0.000 0.492 43 Q N -0.975 118.501 119.800 -0.539 0.000 2.458 43 Q HA 0.732 5.097 4.340 0.040 0.000 0.282 43 Q C -1.368 174.499 176.000 -0.222 0.000 1.106 43 Q CA -0.987 54.685 55.803 -0.217 0.000 0.814 43 Q CB 2.662 31.355 28.738 -0.076 0.000 1.425 43 Q HN 0.347 nan 8.270 nan 0.000 0.437 44 V N 3.024 122.816 119.914 -0.204 0.000 2.408 44 V HA 0.034 4.178 4.120 0.040 0.000 0.267 44 V C 1.161 177.037 176.094 -0.364 0.000 1.047 44 V CA -0.124 62.044 62.300 -0.219 0.000 0.937 44 V CB 0.417 32.148 31.823 -0.153 0.000 0.999 44 V HN 0.791 nan 8.190 nan 0.000 0.472 45 L N 2.282 123.339 121.223 -0.276 0.000 1.993 45 L HA 0.141 4.505 4.340 0.040 0.000 0.206 45 L C 0.716 177.489 176.870 -0.161 0.000 1.074 45 L CA 1.467 56.141 54.840 -0.278 0.000 0.746 45 L CB 0.144 42.105 42.059 -0.162 0.000 0.896 45 L HN 0.678 nan 8.230 nan 0.000 0.435 46 D N -0.738 119.633 120.400 -0.048 0.000 2.736 46 D HA 0.142 4.807 4.640 0.040 0.000 0.243 46 D C -0.909 175.411 176.300 0.034 0.000 1.304 46 D CA -0.312 53.716 54.000 0.046 0.000 0.934 46 D CB 1.599 42.431 40.800 0.054 0.000 1.382 46 D HN -0.110 nan 8.370 nan 0.000 0.571 47 S N 1.950 117.678 115.700 0.046 0.000 2.414 47 S HA 0.270 4.764 4.470 0.040 0.000 0.290 47 S C 0.830 175.441 174.600 0.017 0.000 1.160 47 S CA -0.496 57.713 58.200 0.015 0.000 1.069 47 S CB 1.278 64.481 63.200 0.006 0.000 1.012 47 S HN 0.436 nan 8.310 nan 0.000 0.510 48 S N 3.141 118.851 115.700 0.016 0.000 3.320 48 S HA 0.650 5.145 4.470 0.040 0.000 0.185 48 S C 1.286 175.887 174.600 0.002 0.000 1.028 48 S CA 0.379 58.586 58.200 0.011 0.000 1.641 48 S CB -0.080 63.129 63.200 0.015 0.000 0.630 48 S HN 0.797 nan 8.310 nan 0.000 0.555 49 A N -0.404 122.418 122.820 0.003 0.000 1.917 49 A HA 0.354 4.698 4.320 0.040 0.000 0.200 49 A C 1.506 179.093 177.584 0.005 0.000 1.671 49 A CA 0.715 52.752 52.037 0.000 0.000 1.034 49 A CB -0.580 18.420 19.000 -0.000 0.000 1.057 49 A HN 0.600 nan 8.150 nan 0.000 0.507 50 D N -0.653 119.752 120.400 0.010 0.000 2.380 50 D HA 0.286 4.950 4.640 0.040 0.000 0.212 50 D C -0.059 176.258 176.300 0.028 0.000 1.021 50 D CA 0.595 54.604 54.000 0.016 0.000 0.884 50 D CB 0.449 41.255 40.800 0.010 0.000 1.001 50 D HN 0.375 nan 8.370 nan 0.000 0.506 51 I N 0.664 121.254 120.570 0.032 0.000 2.569 51 I HA 0.262 4.456 4.170 0.040 0.000 0.290 51 I C -0.817 175.345 176.117 0.076 0.000 1.088 51 I CA -1.027 60.309 61.300 0.061 0.000 1.047 51 I CB 2.867 40.896 38.000 0.048 0.000 1.237 51 I HN -0.407 nan 8.210 nan 0.000 0.421 52 V N 6.186 126.158 119.914 0.096 0.000 2.427 52 V HA 0.353 4.497 4.120 0.040 0.000 0.286 52 V C 0.020 176.176 176.094 0.103 0.000 1.034 52 V CA -0.790 61.552 62.300 0.071 0.000 0.893 52 V CB 1.822 33.668 31.823 0.039 0.000 0.982 52 V HN 0.402 nan 8.190 nan 0.000 0.452 53 V N 6.113 126.067 119.914 0.068 0.000 2.385 53 V HA 0.329 4.474 4.120 0.040 0.000 0.269 53 V C 0.096 176.109 176.094 -0.136 0.000 1.043 53 V CA -0.228 62.063 62.300 -0.015 0.000 0.906 53 V CB 1.367 33.215 31.823 0.040 0.000 0.995 53 V HN 0.633 nan 8.190 nan 0.000 0.467 54 V N 4.550 124.331 119.914 -0.222 0.000 2.630 54 V HA 0.459 4.604 4.120 0.040 0.000 0.305 54 V C -0.163 175.769 176.094 -0.271 0.000 1.046 54 V CA -0.780 61.385 62.300 -0.224 0.000 0.934 54 V CB 1.915 33.623 31.823 -0.191 0.000 1.003 54 V HN 0.896 nan 8.190 nan 0.000 0.451 55 Q N 2.948 122.587 119.800 -0.270 0.000 2.431 55 Q HA 0.480 4.845 4.340 0.040 0.000 0.249 55 Q C -0.959 174.814 176.000 -0.378 0.000 1.025 55 Q CA -0.080 55.574 55.803 -0.249 0.000 0.835 55 Q CB 1.333 29.973 28.738 -0.165 0.000 1.207 55 Q HN 0.565 nan 8.270 nan 0.000 0.490 56 V N 4.441 124.164 119.914 -0.319 0.000 3.133 56 V HA 0.340 4.485 4.120 0.040 0.000 0.305 56 V C -0.270 175.670 176.094 -0.257 0.000 1.084 56 V CA 0.008 62.081 62.300 -0.377 0.000 1.089 56 V CB 0.422 32.121 31.823 -0.208 0.000 1.073 56 V HN 0.675 nan 8.190 nan 0.000 0.477 57 F N 1.695 121.619 119.950 -0.042 0.000 2.458 57 F HA 0.401 4.952 4.527 0.040 0.000 0.330 57 F C 0.784 176.566 175.800 -0.030 0.000 1.082 57 F CA -1.276 56.704 58.000 -0.034 0.000 0.995 57 F CB 0.590 39.573 39.000 -0.028 0.000 1.170 57 F HN 0.802 nan 8.300 nan 0.000 0.478 58 E N 0.186 120.497 120.200 0.185 0.000 2.360 58 E HA -0.091 4.283 4.350 0.040 0.000 0.238 58 E C 0.194 176.823 176.600 0.047 0.000 1.186 58 E CA 0.502 56.952 56.400 0.084 0.000 0.719 58 E CB -1.856 27.884 29.700 0.066 0.000 1.236 58 E HN 1.578 nan 8.360 nan 0.000 0.386 71 F N 1.881 121.828 119.950 -0.005 0.000 2.507 71 F HA 0.685 5.236 4.527 0.040 0.000 0.325 71 F C -0.660 175.131 175.800 -0.015 0.000 1.116 71 F CA -0.297 57.697 58.000 -0.010 0.000 0.930 71 F CB 1.697 40.690 39.000 -0.012 0.000 1.146 71 F HN 0.421 nan 8.300 nan 0.000 0.447 72 T N 4.743 118.824 114.554 -0.788 0.000 2.753 72 T HA 0.686 5.060 4.350 0.040 0.000 0.297 72 T C -0.236 173.809 174.700 -1.090 0.000 0.981 72 T CA -0.172 61.490 62.100 -0.729 0.000 0.956 72 T CB -0.027 68.661 68.868 -0.300 0.000 0.936 72 T HN 0.983 nan 8.240 nan 0.000 0.463 73 G N 3.708 111.956 108.800 -0.921 0.000 2.612 73 G HA2 0.618 4.602 3.960 0.040 0.000 0.298 73 G HA3 0.618 4.602 3.960 0.040 0.000 0.298 73 G C -1.442 173.323 174.900 -0.225 0.000 1.336 73 G CA -0.681 44.088 45.100 -0.552 0.000 0.953 73 G HN 0.637 nan 8.290 nan 0.000 0.482 74 E N 0.466 120.607 120.200 -0.099 0.000 2.179 74 E HA 0.462 4.836 4.350 0.040 0.000 0.275 74 E C 0.316 176.909 176.600 -0.011 0.000 0.945 74 E CA -0.532 55.835 56.400 -0.054 0.000 0.792 74 E CB 1.454 31.131 29.700 -0.037 0.000 1.125 74 E HN 0.617 nan 8.360 nan 0.000 0.397 75 T N 0.713 115.260 114.554 -0.013 0.000 2.946 75 T HA 0.013 4.387 4.350 0.040 0.000 0.312 75 T C 0.322 175.043 174.700 0.035 0.000 1.066 75 T CA -0.691 61.418 62.100 0.015 0.000 1.138 75 T CB 0.331 69.201 68.868 0.004 0.000 1.014 75 T HN 0.249 nan 8.240 nan 0.000 0.544 76 L N 2.798 124.063 121.223 0.071 0.000 2.490 76 L HA 0.333 4.697 4.340 0.040 0.000 0.274 76 L C 0.275 177.172 176.870 0.044 0.000 1.201 76 L CA 0.634 55.512 54.840 0.064 0.000 0.869 76 L CB -0.159 41.955 42.059 0.092 0.000 1.123 76 L HN 0.930 nan 8.230 nan 0.000 0.484 77 K N 4.753 125.163 120.400 0.018 0.000 2.527 77 K HA 0.511 4.855 4.320 0.040 0.000 0.260 77 K C -1.330 175.264 176.600 -0.010 0.000 0.937 77 K CA -1.022 55.266 56.287 0.001 0.000 0.826 77 K CB 1.572 34.068 32.500 -0.006 0.000 1.359 77 K HN 0.593 nan 8.250 nan 0.000 0.434 78 L N 1.119 122.329 121.223 -0.021 0.000 2.350 78 L HA 0.455 4.819 4.340 0.040 0.000 0.275 78 L C -2.524 174.315 176.870 -0.052 0.000 1.099 78 L CA -1.515 53.315 54.840 -0.018 0.000 0.808 78 L CB 0.934 42.988 42.059 -0.007 0.000 1.149 78 L HN 0.448 nan 8.230 nan 0.000 0.442 79 P HA 0.195 nan 4.420 nan 0.000 0.260 79 P C -0.964 176.242 177.300 -0.157 0.000 1.651 79 P CA -0.153 62.897 63.100 -0.083 0.000 1.139 79 P CB 0.552 32.224 31.700 -0.047 0.000 1.756 80 A N 2.640 125.283 122.820 -0.295 0.000 2.409 80 A HA 0.528 4.872 4.320 0.040 0.000 0.267 80 A C 0.452 177.629 177.584 -0.679 0.000 1.127 80 A CA 0.215 51.860 52.037 -0.653 0.000 0.795 80 A CB -0.090 18.264 19.000 -1.076 0.000 1.061 80 A HN 0.415 nan 8.150 nan 0.000 0.502 81 S N 1.752 117.200 115.700 -0.419 0.000 2.558 81 S HA 0.231 4.726 4.470 0.040 0.000 0.277 81 S C 0.308 174.983 174.600 0.126 0.000 1.143 81 S CA 0.141 58.317 58.200 -0.040 0.000 0.865 81 S CB 1.085 64.257 63.200 -0.047 0.000 1.102 81 S HN 1.621 nan 8.310 nan 0.000 0.454 82 V N 2.359 122.336 119.914 0.105 0.000 2.720 82 V HA -0.034 4.110 4.120 0.040 0.000 0.256 82 V C 1.313 177.380 176.094 -0.045 0.000 1.082 82 V CA 2.419 64.677 62.300 -0.069 0.000 1.101 82 V CB -0.530 31.131 31.823 -0.269 0.000 0.693 82 V HN 0.891 nan 8.190 nan 0.000 0.479 83 D N -0.300 120.087 120.400 -0.023 0.000 2.363 83 D HA 0.008 4.673 4.640 0.040 0.000 0.226 83 D C 1.938 178.211 176.300 -0.044 0.000 1.020 83 D CA 0.482 54.463 54.000 -0.032 0.000 0.892 83 D CB 0.151 40.936 40.800 -0.025 0.000 0.900 83 D HN 0.452 nan 8.370 nan 0.000 0.531 84 L N 0.312 121.512 121.223 -0.038 0.000 2.187 84 L HA -0.088 4.276 4.340 0.040 0.000 0.213 84 L C 1.138 177.953 176.870 -0.092 0.000 1.100 84 L CA 0.478 55.279 54.840 -0.064 0.000 0.765 84 L CB -0.180 41.862 42.059 -0.027 0.000 0.904 84 L HN -0.006 nan 8.230 nan 0.000 0.437 85 L N 0.686 121.868 121.223 -0.067 0.000 2.559 85 L HA 0.009 4.373 4.340 0.040 0.000 0.274 85 L C 1.301 178.125 176.870 -0.076 0.000 1.205 85 L CA 0.826 55.623 54.840 -0.072 0.000 0.907 85 L CB -0.028 42.000 42.059 -0.053 0.000 1.153 85 L HN 0.431 nan 8.230 nan 0.000 0.490 86 G N 2.555 111.299 108.800 -0.093 0.000 2.175 86 G HA2 -0.196 3.788 3.960 0.040 0.000 0.244 86 G HA3 -0.196 3.788 3.960 0.040 0.000 0.244 86 G C 0.200 175.034 174.900 -0.109 0.000 0.982 86 G CA -0.499 44.553 45.100 -0.082 0.000 0.641 86 G HN 0.485 nan 8.290 nan 0.000 0.527 87 R N -0.044 120.366 120.500 -0.149 0.000 2.474 87 R HA 0.684 5.048 4.340 0.040 0.000 0.295 87 R C 0.081 176.237 176.300 -0.240 0.000 0.980 87 R CA -0.983 55.018 56.100 -0.165 0.000 0.934 87 R CB 1.034 31.241 30.300 -0.155 0.000 1.101 87 R HN 0.285 nan 8.270 nan 0.000 0.469 88 I N 4.663 125.110 120.570 -0.204 0.000 2.307 88 I HA 0.262 4.456 4.170 0.040 0.000 0.289 88 I C 0.348 176.353 176.117 -0.186 0.000 1.021 88 I CA -0.214 60.952 61.300 -0.223 0.000 1.224 88 I CB 0.702 38.611 38.000 -0.152 0.000 1.376 88 I HN 0.230 nan 8.210 nan 0.000 0.470 89 L N 3.807 124.873 121.223 -0.263 0.000 2.585 89 L HA 0.536 4.900 4.340 0.040 0.000 0.260 89 L C 0.620 177.476 176.870 -0.024 0.000 1.085 89 L CA -0.575 54.166 54.840 -0.165 0.000 0.913 89 L CB 0.973 42.875 42.059 -0.261 0.000 1.638 89 L HN 0.418 nan 8.230 nan 0.000 0.531 90 S N -1.081 114.675 115.700 0.093 0.000 2.526 90 S HA 0.399 4.894 4.470 0.040 0.000 0.220 90 S C 0.616 175.313 174.600 0.162 0.000 1.159 90 S CA 0.197 58.468 58.200 0.118 0.000 1.196 90 S CB -0.292 62.945 63.200 0.062 0.000 1.225 90 S HN 0.995 nan 8.310 nan 0.000 0.432 91 G N 1.999 110.965 108.800 0.278 0.000 3.327 91 G HA2 -0.406 3.578 3.960 0.040 0.000 0.227 91 G HA3 -0.406 3.578 3.960 0.040 0.000 0.227 91 G C 1.404 176.328 174.900 0.040 0.000 1.287 91 G CA 1.131 46.309 45.100 0.130 0.000 0.953 91 G HN 0.962 nan 8.290 nan 0.000 0.549 92 S N 0.900 116.630 115.700 0.050 0.000 2.515 92 S HA 0.328 4.822 4.470 0.040 0.000 0.231 92 S C 2.176 176.806 174.600 0.051 0.000 0.987 92 S CA 1.820 60.031 58.200 0.018 0.000 0.936 92 S CB -0.504 62.705 63.200 0.016 0.000 0.766 92 S HN 2.379 nan 8.310 nan 0.000 0.528 93 G N 1.089 109.969 108.800 0.134 0.000 2.232 93 G HA2 -0.226 3.759 3.960 0.040 0.000 0.226 93 G HA3 -0.226 3.759 3.960 0.040 0.000 0.226 93 G C -0.057 174.901 174.900 0.096 0.000 0.996 93 G CA 0.206 45.410 45.100 0.172 0.000 0.626 93 G HN 0.728 nan 8.290 nan 0.000 0.509 94 E N 1.656 121.892 120.200 0.060 0.000 2.374 94 E HA 0.515 4.889 4.350 0.040 0.000 0.260 94 E C -2.750 173.856 176.600 0.009 0.000 1.101 94 E CA -1.770 54.645 56.400 0.026 0.000 0.907 94 E CB 1.290 31.002 29.700 0.020 0.000 1.014 94 E HN 0.201 nan 8.360 nan 0.000 0.427 95 P HA 0.203 nan 4.420 nan 0.000 0.279 95 P C -0.336 176.953 177.300 -0.018 0.000 1.239 95 P CA -0.306 62.778 63.100 -0.027 0.000 0.789 95 P CB 0.741 32.424 31.700 -0.029 0.000 0.933 96 R N 1.219 121.702 120.500 -0.027 0.000 2.487 96 R HA 0.056 4.421 4.340 0.040 0.000 0.272 96 R C 0.109 176.397 176.300 -0.020 0.000 0.928 96 R CA 0.262 56.353 56.100 -0.016 0.000 1.077 96 R CB 0.362 30.658 30.300 -0.007 0.000 1.265 96 R HN 0.531 nan 8.270 nan 0.000 0.537 97 D N -0.636 119.745 120.400 -0.033 0.000 2.395 97 D HA 0.099 4.763 4.640 0.040 0.000 0.226 97 D C 1.121 177.407 176.300 -0.023 0.000 1.146 97 D CA 0.383 54.365 54.000 -0.031 0.000 0.830 97 D CB 0.325 41.097 40.800 -0.047 0.000 0.958 97 D HN 0.174 nan 8.370 nan 0.000 0.501 98 G N -0.183 108.606 108.800 -0.018 0.000 2.205 98 G HA2 -0.270 3.714 3.960 0.040 0.000 0.269 98 G HA3 -0.270 3.714 3.960 0.040 0.000 0.269 98 G C 0.798 175.688 174.900 -0.017 0.000 0.977 98 G CA 0.369 45.460 45.100 -0.014 0.000 0.652 98 G HN 0.806 nan 8.290 nan 0.000 0.539 99 G N 0.397 109.183 108.800 -0.024 0.000 2.716 99 G HA2 0.477 4.461 3.960 0.040 0.000 0.251 99 G HA3 0.477 4.461 3.960 0.040 0.000 0.251 99 G C -1.153 173.734 174.900 -0.023 0.000 1.224 99 G CA -0.019 45.066 45.100 -0.026 0.000 0.891 99 G HN 0.376 nan 8.290 nan 0.000 0.561 100 P HA 0.273 nan 4.420 nan 0.000 0.273 100 P C 0.165 177.453 177.300 -0.020 0.000 1.250 100 P CA -0.616 62.473 63.100 -0.018 0.000 0.793 100 P CB 0.506 32.196 31.700 -0.017 0.000 1.011 101 R N 0.630 121.121 120.500 -0.015 0.000 2.726 101 R HA 0.261 4.625 4.340 0.040 0.000 0.272 101 R C -0.020 176.270 176.300 -0.017 0.000 1.097 101 R CA -0.404 55.687 56.100 -0.014 0.000 1.198 101 R CB -0.801 29.493 30.300 -0.009 0.000 1.114 101 R HN 0.342 nan 8.270 nan 0.000 0.550 102 I N 1.680 122.240 120.570 -0.016 0.000 3.359 102 I HA -0.225 3.970 4.170 0.040 0.000 0.356 102 I C -0.295 175.810 176.117 -0.020 0.000 1.184 102 I CA 1.011 62.301 61.300 -0.017 0.000 1.514 102 I CB 0.065 38.059 38.000 -0.010 0.000 1.274 102 I HN 0.235 nan 8.210 nan 0.000 0.488 103 V N 7.219 127.118 119.914 -0.025 0.000 2.320 103 V HA 0.288 4.432 4.120 0.040 0.000 0.257 103 V C -2.062 174.015 176.094 -0.027 0.000 0.996 103 V CA -1.519 60.767 62.300 -0.022 0.000 0.928 103 V CB 0.067 31.878 31.823 -0.019 0.000 1.169 103 V HN 0.577 nan 8.190 nan 0.000 0.475 104 P HA 0.264 nan 4.420 nan 0.000 0.269 104 P C 0.159 177.437 177.300 -0.036 0.000 1.215 104 P CA 0.324 63.396 63.100 -0.046 0.000 0.780 104 P CB 1.223 32.901 31.700 -0.036 0.000 0.898 105 D N -0.841 119.525 120.400 -0.057 0.000 2.401 105 D HA 0.013 4.677 4.640 0.040 0.000 0.269 105 D C 0.971 177.260 176.300 -0.018 0.000 1.117 105 D CA 0.392 54.384 54.000 -0.013 0.000 0.829 105 D CB 0.470 41.287 40.800 0.028 0.000 1.350 105 D HN 0.127 nan 8.370 nan 0.000 0.529 106 Q N -0.250 119.497 119.800 -0.088 0.000 2.506 106 Q HA 0.287 4.652 4.340 0.040 0.000 0.239 106 Q C 0.046 176.007 176.000 -0.066 0.000 0.782 106 Q CA 0.099 55.858 55.803 -0.073 0.000 0.972 106 Q CB 1.322 29.972 28.738 -0.146 0.000 1.304 106 Q HN 0.172 nan 8.270 nan 0.000 0.534 107 L N 2.828 123.996 121.223 -0.092 0.000 3.521 107 L HA -0.211 4.154 4.340 0.040 0.000 0.653 107 L C -0.927 175.913 176.870 -0.049 0.000 1.077 107 L CA 0.238 55.041 54.840 -0.061 0.000 1.144 107 L CB -1.425 40.613 42.059 -0.035 0.000 1.447 107 L HN 0.165 nan 8.230 nan 0.000 0.811 108 L N 1.776 122.963 121.223 -0.060 0.000 2.307 108 L HA 0.493 4.857 4.340 0.040 0.000 0.284 108 L C 0.657 177.516 176.870 -0.019 0.000 1.023 108 L CA -0.949 53.871 54.840 -0.033 0.000 0.810 108 L CB 1.442 43.484 42.059 -0.028 0.000 1.231 108 L HN 0.195 nan 8.230 nan 0.000 0.423 109 D N 1.198 121.593 120.400 -0.009 0.000 2.429 109 D HA -0.042 4.622 4.640 0.040 0.000 0.233 109 D C 0.610 176.915 176.300 0.009 0.000 1.202 109 D CA 0.531 54.533 54.000 0.004 0.000 0.879 109 D CB 1.244 42.044 40.800 0.000 0.000 1.212 109 D HN 0.329 nan 8.370 nan 0.000 0.465 110 I N 1.360 121.951 120.570 0.036 0.000 4.139 110 I HA -0.025 4.170 4.170 0.040 0.000 0.320 110 I C 1.586 177.744 176.117 0.068 0.000 1.290 110 I CA 0.090 61.411 61.300 0.036 0.000 1.253 110 I CB 0.041 38.058 38.000 0.028 0.000 1.122 110 I HN 0.271 nan 8.210 nan 0.000 0.421 111 N N 0.974 119.731 118.700 0.094 0.000 2.244 111 N HA -0.028 4.736 4.740 0.040 0.000 0.183 111 N C 1.607 177.143 175.510 0.043 0.000 1.016 111 N CA 1.448 54.557 53.050 0.099 0.000 0.866 111 N CB 0.022 38.536 38.487 0.046 0.000 0.980 111 N HN 0.424 nan 8.380 nan 0.000 0.430 112 G N -0.704 108.101 108.800 0.009 0.000 2.672 112 G HA2 -0.082 3.903 3.960 0.040 0.000 0.197 112 G HA3 -0.082 3.903 3.960 0.040 0.000 0.197 112 G C 0.966 175.839 174.900 -0.046 0.000 0.995 112 G CA 0.356 45.446 45.100 -0.016 0.000 0.754 112 G HN 0.514 nan 8.290 nan 0.000 0.505 113 A N 1.025 123.824 122.820 -0.036 0.000 2.014 113 A HA 0.513 4.857 4.320 0.040 0.000 0.218 113 A C 2.770 180.316 177.584 -0.063 0.000 1.163 113 A CA 2.265 54.273 52.037 -0.048 0.000 0.652 113 A CB -0.737 18.242 19.000 -0.035 0.000 0.808 113 A HN 1.761 nan 8.150 nan 0.000 0.449 114 A N -0.512 122.276 122.820 -0.053 0.000 1.935 114 A HA -0.314 4.030 4.320 0.040 0.000 0.224 114 A C 2.043 179.587 177.584 -0.067 0.000 1.324 114 A CA 2.756 54.766 52.037 -0.046 0.000 0.686 114 A CB -0.423 18.561 19.000 -0.027 0.000 0.837 114 A HN 0.567 nan 8.150 nan 0.000 0.481 115 M N -3.515 116.004 119.600 -0.135 0.000 2.198 115 M HA 0.221 4.725 4.480 0.040 0.000 0.326 115 M C 0.447 176.569 176.300 -0.297 0.000 0.924 115 M CA 0.467 55.645 55.300 -0.203 0.000 1.118 115 M CB 0.570 33.017 32.600 -0.254 0.000 1.947 115 M HN 0.543 nan 8.290 nan 0.000 0.662 116 N N 1.978 120.517 118.700 -0.268 0.000 2.699 116 N HA -0.132 4.632 4.740 0.040 0.000 0.256 116 N C -2.060 173.221 175.510 -0.381 0.000 0.993 116 N CA 0.013 52.911 53.050 -0.254 0.000 0.759 116 N CB 0.066 38.465 38.487 -0.146 0.000 0.906 116 N HN 0.194 nan 8.380 nan 0.000 0.541 117 P HA 0.006 nan 4.420 nan 0.000 0.261 117 P C -0.479 176.600 177.300 -0.367 0.000 1.268 117 P CA 0.460 63.068 63.100 -0.820 0.000 0.833 117 P CB -0.072 31.119 31.700 -0.849 0.000 1.231 118 Y N 1.120 121.349 120.300 -0.119 0.000 2.436 118 Y HA 0.379 4.953 4.550 0.041 0.000 0.343 118 Y C 1.099 176.997 175.900 -0.003 0.000 1.008 118 Y CA -1.366 56.717 58.100 -0.029 0.000 1.241 118 Y CB 0.701 39.151 38.460 -0.016 0.000 1.153 118 Y HN -0.068 nan 8.280 nan 0.000 0.521 119 A N 5.499 128.446 122.820 0.211 0.000 2.544 119 A HA 0.131 4.475 4.320 0.040 0.000 0.301 119 A C 0.548 178.193 177.584 0.102 0.000 1.368 119 A CA -0.809 51.308 52.037 0.133 0.000 1.045 119 A CB -0.466 18.610 19.000 0.127 0.000 1.129 119 A HN 0.939 nan 8.150 nan 0.000 0.540 120 R N 2.877 123.425 120.500 0.081 0.000 3.147 120 R HA 0.198 4.562 4.340 0.040 0.000 0.230 120 R C -1.017 175.305 176.300 0.037 0.000 1.549 120 R CA 0.520 56.649 56.100 0.049 0.000 1.025 120 R CB -0.906 29.418 30.300 0.041 0.000 1.180 120 R HN 0.525 nan 8.270 nan 0.000 0.575 121 L N 2.510 123.753 121.223 0.034 0.000 2.327 121 L HA 0.635 4.999 4.340 0.040 0.000 0.258 121 L C -2.008 174.872 176.870 0.017 0.000 1.024 121 L CA -2.853 52.006 54.840 0.031 0.000 0.825 121 L CB 2.351 44.437 42.059 0.046 0.000 1.386 121 L HN 0.436 nan 8.230 nan 0.000 0.417 122 P HA 0.325 nan 4.420 nan 0.000 0.278 122 P C -2.695 174.615 177.300 0.016 0.000 1.238 122 P CA -1.552 61.553 63.100 0.008 0.000 0.794 122 P CB 0.057 31.762 31.700 0.008 0.000 0.955 123 P HA 0.028 nan 4.420 nan 0.000 0.264 123 P C 0.589 177.905 177.300 0.026 0.000 1.179 123 P CA 0.496 63.608 63.100 0.020 0.000 0.763 123 P CB 0.485 32.192 31.700 0.011 0.000 0.806 124 K N 0.755 121.176 120.400 0.035 0.000 2.611 124 K HA 0.105 4.449 4.320 0.040 0.000 0.209 124 K C -0.198 176.428 176.600 0.043 0.000 1.658 124 K CA 0.109 56.418 56.287 0.037 0.000 1.080 124 K CB 0.809 33.335 32.500 0.044 0.000 1.430 124 K HN 0.422 nan 8.250 nan 0.000 0.596 125 D N -0.793 119.630 120.400 0.039 0.000 2.712 125 D HA 0.158 4.822 4.640 0.040 0.000 0.252 125 D C -1.210 175.159 176.300 0.116 0.000 1.123 125 D CA -0.482 53.554 54.000 0.060 0.000 1.109 125 D CB 0.809 41.619 40.800 0.016 0.000 1.313 125 D HN -0.135 nan 8.370 nan 0.000 0.629 126 F N 1.154 121.072 119.950 -0.053 0.000 2.404 126 F HA 0.489 5.041 4.527 0.042 0.000 0.339 126 F C -0.534 175.227 175.800 -0.066 0.000 1.105 126 F CA -0.738 57.237 58.000 -0.040 0.000 1.087 126 F CB 0.496 39.486 39.000 -0.018 0.000 1.143 126 F HN 0.095 nan 8.300 nan 0.000 0.491 127 I N 5.855 126.024 120.570 -0.669 0.000 2.355 127 I HA 0.214 4.408 4.170 0.040 0.000 0.288 127 I C -0.568 174.788 176.117 -1.268 0.000 0.999 127 I CA -0.677 60.160 61.300 -0.772 0.000 1.163 127 I CB 1.641 39.472 38.000 -0.282 0.000 1.316 127 I HN 0.538 nan 8.210 nan 0.000 0.454 128 Q N 4.489 123.546 119.800 -1.238 0.000 2.361 128 Q HA 0.140 4.504 4.340 0.040 0.000 0.250 128 Q C 0.961 176.747 176.000 -0.356 0.000 1.023 128 Q CA -0.253 55.086 55.803 -0.772 0.000 0.915 128 Q CB 0.922 29.412 28.738 -0.413 0.000 1.238 128 Q HN 0.837 nan 8.270 nan 0.000 0.451 129 T N -0.043 114.394 114.554 -0.196 0.000 3.081 129 T HA 0.159 4.533 4.350 0.040 0.000 0.255 129 T C 1.282 175.931 174.700 -0.085 0.000 1.113 129 T CA 0.499 62.532 62.100 -0.113 0.000 1.082 129 T CB 0.109 68.943 68.868 -0.056 0.000 0.939 129 T HN 0.845 nan 8.240 nan 0.000 0.506 130 G N 1.513 110.270 108.800 -0.072 0.000 2.155 130 G HA2 -0.215 3.769 3.960 0.040 0.000 0.257 130 G HA3 -0.215 3.769 3.960 0.040 0.000 0.257 130 G C 0.016 174.862 174.900 -0.089 0.000 0.983 130 G CA 0.280 45.339 45.100 -0.069 0.000 0.676 130 G HN 0.676 nan 8.290 nan 0.000 0.528 131 I N 1.263 121.780 120.570 -0.089 0.000 2.354 131 I HA 0.248 4.442 4.170 0.040 0.000 0.286 131 I C 1.509 177.529 176.117 -0.162 0.000 1.007 131 I CA -0.493 60.727 61.300 -0.135 0.000 1.167 131 I CB 1.586 39.519 38.000 -0.111 0.000 1.320 131 I HN 0.008 nan 8.210 nan 0.000 0.458 132 S N 2.719 118.223 115.700 -0.325 0.000 2.370 132 S HA -0.179 4.315 4.470 0.040 0.000 0.226 132 S C 2.057 176.496 174.600 -0.269 0.000 1.033 132 S CA 2.155 60.048 58.200 -0.512 0.000 1.011 132 S CB -0.309 62.114 63.200 -1.296 0.000 0.852 132 S HN 0.871 nan 8.310 nan 0.000 0.457 133 T N 0.458 114.880 114.554 -0.221 0.000 2.929 133 T HA 0.093 4.468 4.350 0.040 0.000 0.271 133 T C 1.563 176.324 174.700 0.102 0.000 1.085 133 T CA 0.790 62.919 62.100 0.048 0.000 1.125 133 T CB -0.419 68.440 68.868 -0.016 0.000 0.874 133 T HN 0.326 nan 8.240 nan 0.000 0.494 134 I N 0.994 121.590 120.570 0.043 0.000 2.956 134 I HA 0.047 4.241 4.170 0.040 0.000 0.233 134 I C 2.356 178.558 176.117 0.141 0.000 1.054 134 I CA 0.573 61.920 61.300 0.079 0.000 1.456 134 I CB -0.189 37.833 38.000 0.037 0.000 1.297 134 I HN -0.001 nan 8.210 nan 0.000 0.448 135 D N 1.330 121.814 120.400 0.140 0.000 2.192 135 D HA -0.219 4.446 4.640 0.040 0.000 0.189 135 D C 1.963 178.447 176.300 0.306 0.000 1.007 135 D CA 2.008 56.165 54.000 0.262 0.000 0.859 135 D CB -0.671 40.253 40.800 0.207 0.000 0.936 135 D HN 0.502 nan 8.370 nan 0.000 0.447 136 G N -0.833 108.126 108.800 0.265 0.000 2.395 136 G HA2 -0.138 3.846 3.960 0.040 0.000 0.214 136 G HA3 -0.138 3.846 3.960 0.040 0.000 0.214 136 G C 1.627 176.779 174.900 0.421 0.000 1.177 136 G CA 1.593 46.923 45.100 0.384 0.000 0.794 136 G HN 0.460 nan 8.290 nan 0.000 0.532 137 T N -2.344 112.410 114.554 0.333 0.000 3.034 137 T HA 0.142 4.516 4.350 0.040 0.000 0.248 137 T C 0.673 175.471 174.700 0.163 0.000 1.040 137 T CA 0.237 62.492 62.100 0.257 0.000 1.107 137 T CB 0.166 69.237 68.868 0.339 0.000 0.932 137 T HN 0.163 nan 8.240 nan 0.000 0.474 138 N N 1.756 120.550 118.700 0.157 0.000 2.765 138 N HA 0.320 5.085 4.740 0.040 0.000 0.277 138 N C -1.335 174.237 175.510 0.103 0.000 1.750 138 N CA -0.366 52.746 53.050 0.104 0.000 0.827 138 N CB 1.201 39.754 38.487 0.110 0.000 1.200 138 N HN 0.132 nan 8.380 nan 0.000 0.494 139 T N 0.937 115.551 114.554 0.099 0.000 2.928 139 T HA 0.048 4.422 4.350 0.040 0.000 0.305 139 T C 0.166 174.943 174.700 0.128 0.000 1.035 139 T CA -0.027 62.169 62.100 0.160 0.000 1.145 139 T CB 0.588 69.541 68.868 0.142 0.000 0.963 139 T HN 0.166 nan 8.240 nan 0.000 0.545 140 L N 5.709 127.013 121.223 0.134 0.000 2.278 140 L HA 0.461 4.826 4.340 0.040 0.000 0.287 140 L C -0.484 176.425 176.870 0.065 0.000 1.072 140 L CA -0.130 54.752 54.840 0.070 0.000 0.819 140 L CB 0.438 42.515 42.059 0.029 0.000 1.176 140 L HN 0.426 nan 8.230 nan 0.000 0.435 141 V N 5.796 125.745 119.914 0.060 0.000 2.617 141 V HA 0.442 4.587 4.120 0.040 0.000 0.298 141 V C 0.501 176.612 176.094 0.029 0.000 1.048 141 V CA -0.852 61.481 62.300 0.055 0.000 0.964 141 V CB 1.565 33.419 31.823 0.052 0.000 1.004 141 V HN 0.659 nan 8.190 nan 0.000 0.466 142 R N 2.781 123.287 120.500 0.010 0.000 2.404 142 R HA 0.395 4.759 4.340 0.040 0.000 0.315 142 R C 1.119 177.447 176.300 0.046 0.000 1.032 142 R CA 0.879 56.986 56.100 0.011 0.000 0.992 142 R CB -0.064 30.188 30.300 -0.081 0.000 0.959 142 R HN 1.155 nan 8.270 nan 0.000 0.428 143 G N 1.972 110.808 108.800 0.059 0.000 2.184 143 G HA2 -0.271 3.713 3.960 0.040 0.000 0.206 143 G HA3 -0.271 3.713 3.960 0.040 0.000 0.206 143 G C 0.054 174.958 174.900 0.006 0.000 0.995 143 G CA -0.260 44.861 45.100 0.035 0.000 0.651 143 G HN 0.573 nan 8.290 nan 0.000 0.511 144 Q N 0.589 120.402 119.800 0.023 0.000 2.260 144 Q HA 0.619 4.983 4.340 0.040 0.000 0.242 144 Q C -0.113 175.908 176.000 0.034 0.000 0.932 144 Q CA -0.433 55.382 55.803 0.020 0.000 0.891 144 Q CB 0.476 29.230 28.738 0.027 0.000 1.222 144 Q HN 0.330 nan 8.270 nan 0.000 0.453 145 K N 3.211 123.634 120.400 0.038 0.000 2.263 145 K HA 0.371 4.715 4.320 0.040 0.000 0.272 145 K C -1.237 175.396 176.600 0.055 0.000 1.033 145 K CA -0.528 55.804 56.287 0.076 0.000 0.884 145 K CB 1.068 33.642 32.500 0.122 0.000 1.107 145 K HN 0.321 nan 8.250 nan 0.000 0.460 146 L N 5.653 126.903 121.223 0.046 0.000 2.417 146 L HA 0.370 4.734 4.340 0.040 0.000 0.259 146 L C -2.759 174.119 176.870 0.013 0.000 1.023 146 L CA -2.195 52.664 54.840 0.031 0.000 0.901 146 L CB 1.156 43.236 42.059 0.035 0.000 1.227 146 L HN 0.366 nan 8.230 nan 0.000 0.454 147 P HA 0.152 nan 4.420 nan 0.000 0.271 147 P C -0.287 177.021 177.300 0.014 0.000 1.233 147 P CA 0.110 63.181 63.100 -0.049 0.000 0.764 147 P CB 0.492 32.151 31.700 -0.068 0.000 0.825 148 I N 4.415 124.994 120.570 0.014 0.000 2.395 148 I HA 0.399 4.593 4.170 0.040 0.000 0.289 148 I C -1.207 174.981 176.117 0.118 0.000 1.023 148 I CA -0.647 60.691 61.300 0.062 0.000 1.350 148 I CB 0.085 38.111 38.000 0.043 0.000 1.409 148 I HN 0.195 nan 8.210 nan 0.000 0.507 149 F N 8.299 128.219 119.950 -0.050 0.000 2.427 149 F HA 0.544 5.095 4.527 0.040 0.000 0.348 149 F C -0.258 175.508 175.800 -0.056 0.000 1.125 149 F CA -0.219 57.744 58.000 -0.061 0.000 0.989 149 F CB 1.136 40.118 39.000 -0.030 0.000 1.165 149 F HN 0.733 nan 8.300 nan 0.000 0.442 150 S N 4.632 120.017 115.700 -0.526 0.000 2.903 150 S HA 0.979 5.473 4.470 0.040 0.000 0.314 150 S C -1.021 173.288 174.600 -0.484 0.000 1.177 150 S CA -0.581 57.314 58.200 -0.508 0.000 0.859 150 S CB 1.437 64.505 63.200 -0.219 0.000 1.265 150 S HN 0.969 nan 8.310 nan 0.000 0.584 151 A N 0.887 123.560 122.820 -0.244 0.000 2.532 151 A HA 0.869 5.214 4.320 0.040 0.000 0.290 151 A C 0.005 177.605 177.584 0.026 0.000 1.143 151 A CA -0.283 51.683 52.037 -0.120 0.000 0.728 151 A CB 1.019 19.958 19.000 -0.101 0.000 1.317 151 A HN 1.813 nan 8.150 nan 0.000 0.414 152 S N -0.441 115.294 115.700 0.059 0.000 2.572 152 S HA 0.466 4.961 4.470 0.040 0.000 0.279 152 S C 1.079 175.722 174.600 0.071 0.000 1.341 152 S CA 0.714 58.980 58.200 0.110 0.000 1.043 152 S CB 0.780 64.029 63.200 0.082 0.000 0.887 152 S HN 2.715 nan 8.310 nan 0.000 0.516 153 G N 1.484 110.318 108.800 0.057 0.000 2.176 153 G HA2 -0.176 3.808 3.960 0.040 0.000 0.232 153 G HA3 -0.176 3.808 3.960 0.040 0.000 0.232 153 G C -0.169 174.699 174.900 -0.054 0.000 0.986 153 G CA 0.126 45.241 45.100 0.026 0.000 0.643 153 G HN 0.803 nan 8.290 nan 0.000 0.522 154 L N 0.907 122.089 121.223 -0.067 0.000 2.334 154 L HA 0.508 4.872 4.340 0.040 0.000 0.273 154 L C -1.693 175.073 176.870 -0.174 0.000 1.013 154 L CA -2.272 52.452 54.840 -0.194 0.000 0.816 154 L CB 2.001 44.012 42.059 -0.081 0.000 1.278 154 L HN -0.119 nan 8.230 nan 0.000 0.431 155 P HA 0.033 nan 4.420 nan 0.000 0.235 155 P C 0.687 177.975 177.300 -0.019 0.000 1.725 155 P CA -0.018 63.031 63.100 -0.086 0.000 0.894 155 P CB -0.456 31.291 31.700 0.078 0.000 1.704 156 H N -0.039 119.053 119.070 0.036 0.000 2.387 156 H HA -0.129 4.451 4.556 0.040 0.000 0.299 156 H C 0.771 176.160 175.328 0.102 0.000 1.099 156 H CA 1.246 57.324 56.048 0.050 0.000 1.315 156 H CB -1.204 28.571 29.762 0.022 0.000 1.380 156 H HN 0.123 nan 8.280 nan 0.000 0.513 157 N N 0.949 119.611 118.700 -0.063 0.000 2.309 157 N HA -0.113 4.651 4.740 0.040 0.000 0.182 157 N C 1.942 177.538 175.510 0.142 0.000 1.018 157 N CA 1.144 54.275 53.050 0.136 0.000 0.876 157 N CB -0.196 38.451 38.487 0.266 0.000 0.972 157 N HN 0.411 nan 8.380 nan 0.000 0.434 158 E N 0.723 121.005 120.200 0.135 0.000 2.047 158 E HA 0.022 4.397 4.350 0.040 0.000 0.191 158 E C 1.821 178.543 176.600 0.203 0.000 0.987 158 E CA 0.729 57.233 56.400 0.172 0.000 0.799 158 E CB -0.192 29.602 29.700 0.157 0.000 0.752 158 E HN 0.333 nan 8.360 nan 0.000 0.449 159 I N 0.316 121.015 120.570 0.215 0.000 2.113 159 I HA -0.293 3.901 4.170 0.040 0.000 0.238 159 I C 2.408 178.583 176.117 0.097 0.000 1.070 159 I CA 1.184 62.566 61.300 0.137 0.000 1.332 159 I CB -0.580 37.452 38.000 0.052 0.000 1.044 159 I HN 0.128 nan 8.210 nan 0.000 0.402 160 A N 0.664 123.553 122.820 0.116 0.000 1.927 160 A HA -0.263 4.081 4.320 0.040 0.000 0.220 160 A C 2.269 179.939 177.584 0.143 0.000 1.185 160 A CA 1.992 54.111 52.037 0.136 0.000 0.639 160 A CB -0.903 18.192 19.000 0.158 0.000 0.820 160 A HN 0.398 nan 8.150 nan 0.000 0.451 161 L N -0.546 120.705 121.223 0.047 0.000 2.072 161 L HA -0.124 4.240 4.340 0.040 0.000 0.205 161 L C 2.594 179.355 176.870 -0.182 0.000 1.079 161 L CA 2.466 57.203 54.840 -0.171 0.000 0.752 161 L CB -0.769 41.112 42.059 -0.296 0.000 0.906 161 L HN 0.645 nan 8.230 nan 0.000 0.436 162 Q N -0.458 119.307 119.800 -0.059 0.000 2.050 162 Q HA -0.216 4.148 4.340 0.040 0.000 0.202 162 Q C 2.242 178.218 176.000 -0.040 0.000 0.980 162 Q CA 2.226 58.004 55.803 -0.043 0.000 0.840 162 Q CB -0.217 28.552 28.738 0.051 0.000 0.898 162 Q HN 0.597 nan 8.270 nan 0.000 0.424 163 I N 0.845 121.416 120.570 0.002 0.000 2.264 163 I HA -0.282 3.912 4.170 0.040 0.000 0.248 163 I C 2.455 178.599 176.117 0.045 0.000 1.111 163 I CA 0.912 62.224 61.300 0.020 0.000 1.382 163 I CB -0.515 37.514 38.000 0.048 0.000 1.060 163 I HN 0.306 nan 8.210 nan 0.000 0.418 164 A N 1.948 124.793 122.820 0.042 0.000 1.902 164 A HA -0.217 4.128 4.320 0.040 0.000 0.217 164 A C 2.387 179.972 177.584 0.003 0.000 1.181 164 A CA 1.908 53.993 52.037 0.080 0.000 0.623 164 A CB -0.553 18.477 19.000 0.050 0.000 0.818 164 A HN 0.525 nan 8.150 nan 0.000 0.443 165 R N -0.977 119.441 120.500 -0.137 0.000 2.127 165 R HA 0.072 4.436 4.340 0.040 0.000 0.217 165 R C 1.999 178.267 176.300 -0.053 0.000 1.074 165 R CA 1.217 57.241 56.100 -0.126 0.000 0.991 165 R CB -0.362 29.806 30.300 -0.221 0.000 0.895 165 R HN 0.540 nan 8.270 nan 0.000 0.450 166 Q N 1.118 120.887 119.800 -0.052 0.000 2.269 166 Q HA 0.210 4.574 4.340 0.040 0.000 0.201 166 Q C 0.416 176.368 176.000 -0.081 0.000 0.946 166 Q CA 0.424 56.192 55.803 -0.058 0.000 0.877 166 Q CB 0.320 29.022 28.738 -0.062 0.000 0.963 166 Q HN 0.378 nan 8.270 nan 0.000 0.472 167 A N 1.337 124.127 122.820 -0.051 0.000 2.561 167 A HA 0.266 4.610 4.320 0.040 0.000 0.234 167 A C 0.146 177.433 177.584 -0.495 0.000 1.055 167 A CA 0.578 52.514 52.037 -0.167 0.000 0.756 167 A CB 0.103 19.137 19.000 0.056 0.000 0.986 167 A HN 0.301 nan 8.150 nan 0.000 0.505 168 S N -0.459 114.780 115.700 -0.768 0.000 2.587 168 S HA 0.576 5.070 4.470 0.040 0.000 0.269 168 S C -0.821 173.304 174.600 -0.791 0.000 1.154 168 S CA -0.109 57.557 58.200 -0.889 0.000 0.824 168 S CB 1.237 64.192 63.200 -0.407 0.000 1.118 168 S HN 1.921 nan 8.310 nan 0.000 0.462 169 V N -1.279 118.289 119.914 -0.576 0.000 2.266 169 V HA 0.566 4.711 4.120 0.040 0.000 0.266 169 V C -3.085 172.934 176.094 -0.125 0.000 1.036 169 V CA -2.008 60.098 62.300 -0.323 0.000 0.828 169 V CB -0.337 31.375 31.823 -0.184 0.000 1.081 169 V HN 0.686 nan 8.190 nan 0.000 0.449 170 P HA 0.365 nan 4.420 nan 0.000 0.268 170 P C 1.175 178.510 177.300 0.059 0.000 1.204 170 P CA 1.538 64.651 63.100 0.022 0.000 0.768 170 P CB 0.976 32.731 31.700 0.092 0.000 0.842 171 G N 1.337 110.169 108.800 0.053 0.000 2.148 171 G HA2 -0.226 3.758 3.960 0.040 0.000 0.254 171 G HA3 -0.226 3.758 3.960 0.040 0.000 0.254 171 G C 0.275 175.218 174.900 0.071 0.000 0.981 171 G CA 0.236 45.373 45.100 0.062 0.000 0.670 171 G HN 0.799 nan 8.290 nan 0.000 0.528 172 S N -0.110 115.637 115.700 0.078 0.000 2.451 172 S HA 0.561 5.055 4.470 0.040 0.000 0.301 172 S C 1.039 175.715 174.600 0.126 0.000 1.116 172 S CA 0.378 58.652 58.200 0.124 0.000 1.093 172 S CB 1.085 64.385 63.200 0.167 0.000 1.017 172 S HN 0.464 nan 8.310 nan 0.000 0.482 173 E N 2.739 123.010 120.200 0.117 0.000 2.403 173 E HA 0.284 4.658 4.350 0.040 0.000 0.187 173 E C 0.062 176.708 176.600 0.077 0.000 1.073 173 E CA -0.177 56.273 56.400 0.084 0.000 0.888 173 E CB 0.022 29.758 29.700 0.061 0.000 1.035 173 E HN 0.293 nan 8.360 nan 0.000 0.471 174 S N 0.141 115.910 115.700 0.116 0.000 2.718 174 S HA 0.767 5.262 4.470 0.040 0.000 0.300 174 S C -0.089 174.581 174.600 0.117 0.000 1.117 174 S CA -0.628 57.604 58.200 0.054 0.000 1.002 174 S CB 1.466 64.596 63.200 -0.116 0.000 1.092 174 S HN 0.386 nan 8.310 nan 0.000 0.542 175 A N 0.970 123.834 122.820 0.073 0.000 2.316 175 A HA 0.704 5.048 4.320 0.040 0.000 0.284 175 A C -0.838 176.863 177.584 0.195 0.000 1.115 175 A CA -0.328 51.780 52.037 0.118 0.000 0.812 175 A CB 0.054 19.090 19.000 0.060 0.000 1.064 175 A HN 0.632 nan 8.150 nan 0.000 0.489 176 F N 1.157 121.148 119.950 0.068 0.000 2.432 176 F HA 0.685 5.237 4.527 0.042 0.000 0.329 176 F C 0.219 176.054 175.800 0.059 0.000 1.076 176 F CA -0.003 58.046 58.000 0.082 0.000 1.018 176 F CB 1.678 40.718 39.000 0.066 0.000 1.201 176 F HN 0.821 nan 8.300 nan 0.000 0.489 177 A N 3.547 125.882 122.820 -0.808 0.000 2.566 177 A HA 0.682 5.026 4.320 0.040 0.000 0.297 177 A C -2.124 175.113 177.584 -0.578 0.000 1.059 177 A CA -0.653 51.110 52.037 -0.456 0.000 0.691 177 A CB 1.272 20.142 19.000 -0.216 0.000 1.282 177 A HN 0.572 nan 8.150 nan 0.000 0.401 178 V N 1.599 121.384 119.914 -0.215 0.000 2.495 178 V HA 0.567 4.711 4.120 0.040 0.000 0.298 178 V C -0.486 175.620 176.094 0.021 0.000 1.031 178 V CA -0.555 61.708 62.300 -0.060 0.000 0.871 178 V CB 1.707 33.619 31.823 0.148 0.000 0.988 178 V HN 0.716 nan 8.190 nan 0.000 0.432 179 V N 5.454 125.407 119.914 0.066 0.000 2.357 179 V HA 0.439 4.583 4.120 0.040 0.000 0.284 179 V C -0.692 175.526 176.094 0.207 0.000 1.018 179 V CA -0.468 61.910 62.300 0.130 0.000 0.841 179 V CB 1.370 33.283 31.823 0.150 0.000 0.991 179 V HN 0.719 nan 8.190 nan 0.000 0.437 180 F N 4.616 124.593 119.950 0.044 0.000 2.426 180 F HA 0.789 5.340 4.527 0.040 0.000 0.348 180 F C 0.220 176.093 175.800 0.123 0.000 1.124 180 F CA -0.444 57.602 58.000 0.078 0.000 1.008 180 F CB 1.159 40.206 39.000 0.078 0.000 1.139 180 F HN 0.530 nan 8.300 nan 0.000 0.452 181 A N 5.180 127.905 122.820 -0.159 0.000 2.319 181 A HA 0.848 5.192 4.320 0.040 0.000 0.310 181 A C -1.259 176.230 177.584 -0.158 0.000 1.152 181 A CA -0.388 51.657 52.037 0.013 0.000 0.783 181 A CB 0.699 19.725 19.000 0.044 0.000 1.184 181 A HN 1.077 nan 8.150 nan 0.000 0.474 182 A N 3.105 125.972 122.820 0.080 0.000 2.318 182 A HA 0.801 5.145 4.320 0.040 0.000 0.324 182 A C -0.393 177.290 177.584 0.164 0.000 1.170 182 A CA -0.381 51.749 52.037 0.155 0.000 0.810 182 A CB 0.652 19.956 19.000 0.506 0.000 1.198 182 A HN 0.831 nan 8.150 nan 0.000 0.484 183 M N 1.567 121.247 119.600 0.134 0.000 2.436 183 M HA 0.515 5.020 4.480 0.040 0.000 0.331 183 M C 1.011 177.379 176.300 0.112 0.000 1.135 183 M CA 0.422 55.793 55.300 0.119 0.000 0.987 183 M CB 1.901 34.576 32.600 0.126 0.000 1.687 183 M HN 1.365 nan 8.290 nan 0.000 0.445 184 G N 3.209 112.060 108.800 0.084 0.000 2.366 184 G HA2 -0.227 3.758 3.960 0.040 0.000 0.299 184 G HA3 -0.227 3.758 3.960 0.040 0.000 0.299 184 G C -0.272 174.665 174.900 0.061 0.000 1.020 184 G CA 0.642 45.780 45.100 0.063 0.000 1.026 184 G HN 0.834 nan 8.290 nan 0.000 0.512 185 I N -2.171 118.431 120.570 0.054 0.000 2.676 185 I HA 0.852 5.047 4.170 0.040 0.000 0.309 185 I C 0.818 176.925 176.117 -0.017 0.000 0.990 185 I CA -0.547 60.764 61.300 0.018 0.000 1.168 185 I CB 1.638 39.635 38.000 -0.006 0.000 1.343 185 I HN 0.235 nan 8.210 nan 0.000 0.482 186 T N 0.383 114.910 114.554 -0.045 0.000 2.828 186 T HA 0.205 4.579 4.350 0.040 0.000 0.290 186 T C 0.936 175.599 174.700 -0.061 0.000 1.019 186 T CA -0.438 61.636 62.100 -0.043 0.000 1.031 186 T CB 0.747 69.589 68.868 -0.044 0.000 1.001 186 T HN 0.705 nan 8.240 nan 0.000 0.531 187 N N 1.685 120.362 118.700 -0.039 0.000 2.037 187 N HA -0.175 4.589 4.740 0.040 0.000 0.196 187 N C 1.908 177.389 175.510 -0.048 0.000 1.034 187 N CA 1.901 54.931 53.050 -0.035 0.000 0.861 187 N CB -0.322 38.153 38.487 -0.020 0.000 1.039 187 N HN 0.803 nan 8.380 nan 0.000 0.427 188 E N 1.502 121.673 120.200 -0.049 0.000 2.038 188 E HA -0.198 4.176 4.350 0.040 0.000 0.195 188 E C 1.740 178.302 176.600 -0.064 0.000 1.000 188 E CA 1.122 57.496 56.400 -0.044 0.000 0.803 188 E CB -0.854 28.817 29.700 -0.049 0.000 0.750 188 E HN 0.514 nan 8.360 nan 0.000 0.448 189 E N 1.293 121.404 120.200 -0.149 0.000 2.070 189 E HA -0.186 4.189 4.350 0.040 0.000 0.197 189 E C 2.129 178.399 176.600 -0.550 0.000 1.004 189 E CA 1.593 57.775 56.400 -0.364 0.000 0.805 189 E CB -0.258 29.174 29.700 -0.448 0.000 0.744 189 E HN 0.385 nan 8.360 nan 0.000 0.451 190 A N 1.004 123.635 122.820 -0.314 0.000 1.902 190 A HA -0.257 4.088 4.320 0.040 0.000 0.217 190 A C 2.059 179.628 177.584 -0.025 0.000 1.181 190 A CA 1.470 53.409 52.037 -0.163 0.000 0.623 190 A CB -0.401 18.567 19.000 -0.053 0.000 0.818 190 A HN 0.195 nan 8.150 nan 0.000 0.443 191 Q N -2.040 117.759 119.800 -0.003 0.000 2.079 191 Q HA -0.179 4.185 4.340 0.040 0.000 0.200 191 Q C 2.043 178.114 176.000 0.118 0.000 0.974 191 Q CA 1.616 57.450 55.803 0.051 0.000 0.840 191 Q CB -0.379 28.384 28.738 0.040 0.000 0.898 191 Q HN 0.805 nan 8.270 nan 0.000 0.430 192 Y N 0.887 121.187 120.300 0.001 0.000 2.053 192 Y HA -0.289 4.285 4.550 0.040 0.000 0.277 192 Y C 1.762 177.798 175.900 0.227 0.000 1.159 192 Y CA 1.620 59.767 58.100 0.079 0.000 1.125 192 Y CB -0.751 37.747 38.460 0.063 0.000 0.969 192 Y HN 0.071 nan 8.280 nan 0.000 0.492 193 F N -0.667 119.207 119.950 -0.127 0.000 2.126 193 F HA -0.358 4.194 4.527 0.041 0.000 0.299 193 F C 2.563 178.332 175.800 -0.052 0.000 1.096 193 F CA 1.141 59.032 58.000 -0.182 0.000 1.255 193 F CB -0.424 38.587 39.000 0.019 0.000 0.997 193 F HN 0.169 nan 8.300 nan 0.000 0.479 194 M N 0.391 120.107 119.600 0.193 0.000 2.065 194 M HA -0.239 4.265 4.480 0.040 0.000 0.259 194 M C 2.573 178.914 176.300 0.067 0.000 1.071 194 M CA 2.382 57.748 55.300 0.110 0.000 1.109 194 M CB -0.601 32.038 32.600 0.065 0.000 1.313 194 M HN 0.183 nan 8.290 nan 0.000 0.408 195 S N -0.182 115.537 115.700 0.032 0.000 2.359 195 S HA -0.236 4.259 4.470 0.040 0.000 0.224 195 S C 1.489 176.057 174.600 -0.052 0.000 1.035 195 S CA 1.983 60.185 58.200 0.004 0.000 1.018 195 S CB -0.864 62.352 63.200 0.026 0.000 0.876 195 S HN 0.456 nan 8.310 nan 0.000 0.448 196 D N 0.640 120.943 120.400 -0.161 0.000 2.104 196 D HA -0.085 4.579 4.640 0.040 0.000 0.194 196 D C 1.569 177.709 176.300 -0.266 0.000 0.994 196 D CA 1.382 55.205 54.000 -0.295 0.000 0.830 196 D CB -0.395 40.057 40.800 -0.579 0.000 0.959 196 D HN 0.441 nan 8.370 nan 0.000 0.452 197 F N 0.863 120.674 119.950 -0.232 0.000 2.126 197 F HA -0.105 4.446 4.527 0.041 0.000 0.299 197 F C 2.459 178.183 175.800 -0.127 0.000 1.096 197 F CA 1.324 59.205 58.000 -0.197 0.000 1.255 197 F CB -0.163 38.706 39.000 -0.218 0.000 0.997 197 F HN 0.013 nan 8.300 nan 0.000 0.479 198 E N 0.044 120.293 120.200 0.083 0.000 2.012 198 E HA -0.212 4.162 4.350 0.040 0.000 0.197 198 E C 2.139 178.740 176.600 0.002 0.000 1.007 198 E CA 1.342 57.762 56.400 0.033 0.000 0.816 198 E CB -0.102 29.609 29.700 0.018 0.000 0.762 198 E HN 0.143 nan 8.360 nan 0.000 0.451 199 K N 0.173 120.560 120.400 -0.022 0.000 2.155 199 K HA -0.051 4.293 4.320 0.040 0.000 0.203 199 K C 2.214 178.789 176.600 -0.043 0.000 1.052 199 K CA 1.514 57.784 56.287 -0.029 0.000 0.948 199 K CB -0.680 31.801 32.500 -0.031 0.000 0.728 199 K HN 0.310 nan 8.250 nan 0.000 0.448 200 T N -1.863 112.648 114.554 -0.073 0.000 3.215 200 T HA 0.158 4.532 4.350 0.040 0.000 0.254 200 T C 1.281 175.946 174.700 -0.058 0.000 1.149 200 T CA 0.590 62.638 62.100 -0.086 0.000 1.042 200 T CB -0.343 68.434 68.868 -0.153 0.000 0.966 200 T HN 0.343 nan 8.240 nan 0.000 0.534 201 G N 0.612 109.395 108.800 -0.029 0.000 2.187 201 G HA2 -0.232 3.753 3.960 0.040 0.000 0.261 201 G HA3 -0.232 3.753 3.960 0.040 0.000 0.261 201 G C 0.984 175.891 174.900 0.012 0.000 1.000 201 G CA 0.185 45.281 45.100 -0.006 0.000 0.718 201 G HN 1.050 nan 8.290 nan 0.000 0.519 202 A N -0.808 122.020 122.820 0.013 0.000 1.911 202 A HA 0.439 4.783 4.320 0.040 0.000 0.212 202 A C 2.268 179.958 177.584 0.178 0.000 1.189 202 A CA 1.792 53.860 52.037 0.052 0.000 0.639 202 A CB -0.243 18.701 19.000 -0.093 0.000 0.839 202 A HN 1.162 nan 8.150 nan 0.000 0.449 203 L N 0.371 121.740 121.223 0.243 0.000 2.137 203 L HA -0.199 4.165 4.340 0.040 0.000 0.213 203 L C 1.926 178.826 176.870 0.050 0.000 1.085 203 L CA 2.339 57.273 54.840 0.156 0.000 0.760 203 L CB -0.737 41.372 42.059 0.084 0.000 0.893 203 L HN 0.397 nan 8.230 nan 0.000 0.434 204 E N 0.102 120.330 120.200 0.047 0.000 2.284 204 E HA -0.242 4.132 4.350 0.040 0.000 0.200 204 E C 1.952 178.567 176.600 0.025 0.000 1.008 204 E CA 1.587 58.001 56.400 0.024 0.000 0.829 204 E CB -0.135 29.579 29.700 0.024 0.000 0.744 204 E HN 0.720 nan 8.360 nan 0.000 0.491 205 R N -1.784 118.745 120.500 0.048 0.000 2.508 205 R HA 0.560 4.924 4.340 0.040 0.000 0.300 205 R C -0.012 176.301 176.300 0.021 0.000 0.970 205 R CA 0.217 56.343 56.100 0.044 0.000 1.102 205 R CB 0.775 31.129 30.300 0.091 0.000 1.246 205 R HN 0.002 nan 8.270 nan 0.000 0.539 206 A N 0.879 123.704 122.820 0.008 0.000 2.401 206 A HA 0.641 4.985 4.320 0.040 0.000 0.310 206 A C -0.729 176.770 177.584 -0.142 0.000 1.075 206 A CA -0.710 51.307 52.037 -0.034 0.000 0.746 206 A CB 2.039 21.067 19.000 0.048 0.000 1.277 206 A HN 0.049 nan 8.150 nan 0.000 0.425 207 V N 1.510 121.340 119.914 -0.140 0.000 2.439 207 V HA 0.503 4.647 4.120 0.040 0.000 0.282 207 V C -0.341 175.562 176.094 -0.317 0.000 1.039 207 V CA -0.427 61.726 62.300 -0.245 0.000 0.913 207 V CB 1.273 32.989 31.823 -0.177 0.000 0.983 207 V HN 0.596 nan 8.190 nan 0.000 0.460 208 V N 5.289 124.910 119.914 -0.488 0.000 2.443 208 V HA 0.487 4.631 4.120 0.040 0.000 0.293 208 V C -0.826 175.035 176.094 -0.389 0.000 1.021 208 V CA -0.412 61.661 62.300 -0.379 0.000 0.848 208 V CB 1.321 32.800 31.823 -0.574 0.000 0.998 208 V HN 0.667 nan 8.190 nan 0.000 0.424 209 F N 5.341 125.320 119.950 0.049 0.000 2.404 209 F HA 0.669 5.220 4.527 0.040 0.000 0.354 209 F C 0.017 175.882 175.800 0.109 0.000 1.122 209 F CA -0.552 57.478 58.000 0.049 0.000 1.080 209 F CB 1.396 40.410 39.000 0.024 0.000 1.131 209 F HN 0.198 nan 8.300 nan 0.000 0.471 210 L N 3.323 124.692 121.223 0.244 0.000 2.362 210 L HA 0.468 4.832 4.340 0.040 0.000 0.275 210 L C -0.825 176.141 176.870 0.160 0.000 0.998 210 L CA -0.784 54.189 54.840 0.222 0.000 0.820 210 L CB 2.162 44.333 42.059 0.186 0.000 1.270 210 L HN 0.559 nan 8.230 nan 0.000 0.415 211 N N 3.239 122.025 118.700 0.144 0.000 2.399 211 N HA 0.560 5.325 4.740 0.040 0.000 0.280 211 N C -1.209 174.346 175.510 0.074 0.000 1.008 211 N CA -0.514 52.592 53.050 0.094 0.000 0.894 211 N CB 1.231 39.768 38.487 0.083 0.000 1.273 211 N HN 0.471 nan 8.380 nan 0.000 0.486 212 L N 2.152 123.404 121.223 0.048 0.000 2.418 212 L HA 0.444 4.808 4.340 0.040 0.000 0.265 212 L C 1.392 178.278 176.870 0.026 0.000 1.143 212 L CA -0.817 54.041 54.840 0.030 0.000 0.809 212 L CB 0.954 43.023 42.059 0.018 0.000 1.124 212 L HN 0.726 nan 8.230 nan 0.000 0.456 213 A N 0.509 123.341 122.820 0.020 0.000 2.276 213 A HA -0.063 4.282 4.320 0.040 0.000 0.205 213 A C 0.422 178.013 177.584 0.011 0.000 1.234 213 A CA 0.903 52.952 52.037 0.019 0.000 0.797 213 A CB -0.583 18.428 19.000 0.018 0.000 0.769 213 A HN 0.767 nan 8.150 nan 0.000 0.491 214 D N -0.510 119.895 120.400 0.009 0.000 3.216 214 D HA 0.093 4.757 4.640 0.040 0.000 0.348 214 D C -0.818 175.484 176.300 0.003 0.000 1.407 214 D CA 0.093 54.096 54.000 0.004 0.000 0.744 214 D CB 0.464 41.266 40.800 0.002 0.000 1.264 214 D HN 0.506 nan 8.370 nan 0.000 0.543 215 D N -1.546 118.856 120.400 0.003 0.000 2.636 215 D HA 0.144 4.808 4.640 0.040 0.000 0.270 215 D C -1.884 174.416 176.300 -0.000 0.000 1.430 215 D CA -0.553 53.449 54.000 0.003 0.000 0.796 215 D CB 0.602 41.408 40.800 0.010 0.000 1.117 215 D HN 0.111 nan 8.370 nan 0.000 0.480 216 P HA 0.458 nan 4.420 nan 0.000 0.192 216 P C 0.773 178.063 177.300 -0.016 0.000 1.127 216 P CA 1.494 64.589 63.100 -0.009 0.000 0.797 216 P CB 0.403 32.097 31.700 -0.009 0.000 0.717 217 A N -1.296 121.510 122.820 -0.025 0.000 1.780 217 A HA 0.210 4.554 4.320 0.040 0.000 0.208 217 A C 1.951 179.499 177.584 -0.059 0.000 1.761 217 A CA 0.516 52.529 52.037 -0.041 0.000 1.183 217 A CB -0.829 18.146 19.000 -0.041 0.000 1.162 217 A HN -0.038 nan 8.150 nan 0.000 0.472 218 V N 1.440 121.329 119.914 -0.042 0.000 2.511 218 V HA -0.319 3.826 4.120 0.040 0.000 0.257 218 V C 2.229 178.260 176.094 -0.106 0.000 1.088 218 V CA 2.519 64.793 62.300 -0.044 0.000 1.098 218 V CB -0.842 30.982 31.823 0.001 0.000 0.674 218 V HN 0.597 nan 8.190 nan 0.000 0.470 219 E N -0.404 119.749 120.200 -0.078 0.000 2.086 219 E HA -0.146 4.228 4.350 0.040 0.000 0.190 219 E C 2.459 179.015 176.600 -0.074 0.000 0.975 219 E CA 0.552 56.904 56.400 -0.081 0.000 0.813 219 E CB -0.121 29.556 29.700 -0.037 0.000 0.768 219 E HN 0.484 nan 8.360 nan 0.000 0.457 220 R N 0.896 121.367 120.500 -0.049 0.000 2.105 220 R HA -0.151 4.214 4.340 0.040 0.000 0.239 220 R C 2.183 178.479 176.300 -0.005 0.000 1.135 220 R CA 1.087 57.179 56.100 -0.014 0.000 0.967 220 R CB -0.135 30.155 30.300 -0.018 0.000 0.861 220 R HN 0.142 nan 8.270 nan 0.000 0.442 221 I N 0.325 120.833 120.570 -0.103 0.000 2.286 221 I HA -0.222 3.973 4.170 0.040 0.000 0.245 221 I C 2.207 178.265 176.117 -0.099 0.000 1.104 221 I CA 0.991 62.235 61.300 -0.093 0.000 1.397 221 I CB -0.067 37.829 38.000 -0.174 0.000 1.072 221 I HN 0.112 nan 8.210 nan 0.000 0.417 222 V N -2.744 116.969 119.914 -0.336 0.000 2.809 222 V HA -0.152 3.992 4.120 0.040 0.000 0.256 222 V C 2.220 178.158 176.094 -0.260 0.000 1.080 222 V CA 1.704 63.732 62.300 -0.453 0.000 1.102 222 V CB -1.452 30.057 31.823 -0.522 0.000 0.705 222 V HN 0.333 nan 8.190 nan 0.000 0.475 223 T N 2.088 116.546 114.554 -0.160 0.000 2.570 223 T HA -0.145 4.230 4.350 0.040 0.000 0.266 223 T C 0.213 174.771 174.700 -0.237 0.000 1.071 223 T CA 2.766 64.765 62.100 -0.168 0.000 1.172 223 T CB -1.696 67.152 68.868 -0.033 0.000 0.864 223 T HN 0.566 nan 8.240 nan 0.000 0.421 224 P HA -0.092 nan 4.420 nan 0.000 0.218 224 P C 1.352 178.556 177.300 -0.160 0.000 1.148 224 P CA 1.389 64.403 63.100 -0.143 0.000 0.822 224 P CB -0.135 31.470 31.700 -0.159 0.000 0.784 225 R N -1.242 119.170 120.500 -0.147 0.000 2.090 225 R HA 0.059 4.423 4.340 0.040 0.000 0.228 225 R C 2.600 178.786 176.300 -0.190 0.000 1.110 225 R CA 1.015 57.046 56.100 -0.116 0.000 0.973 225 R CB -0.614 29.649 30.300 -0.063 0.000 0.869 225 R HN 0.156 nan 8.270 nan 0.000 0.440 226 M N 0.497 119.899 119.600 -0.330 0.000 2.117 226 M HA -0.109 4.396 4.480 0.040 0.000 0.262 226 M C 2.466 178.378 176.300 -0.646 0.000 1.065 226 M CA 1.633 56.637 55.300 -0.494 0.000 1.114 226 M CB -0.815 31.369 32.600 -0.692 0.000 1.361 226 M HN 0.207 nan 8.290 nan 0.000 0.408 227 A N 0.260 122.644 122.820 -0.728 0.000 1.877 227 A HA -0.138 4.207 4.320 0.040 0.000 0.216 227 A C 2.220 179.761 177.584 -0.072 0.000 1.186 227 A CA 1.392 53.203 52.037 -0.377 0.000 0.620 227 A CB -0.914 17.972 19.000 -0.190 0.000 0.822 227 A HN 0.479 nan 8.150 nan 0.000 0.443 228 L N -0.657 120.524 121.223 -0.070 0.000 2.156 228 L HA -0.111 4.253 4.340 0.040 0.000 0.208 228 L C 2.697 179.588 176.870 0.035 0.000 1.095 228 L CA 1.505 56.356 54.840 0.018 0.000 0.770 228 L CB -0.756 41.320 42.059 0.028 0.000 0.914 228 L HN 0.352 nan 8.230 nan 0.000 0.439 229 T N 0.004 114.556 114.554 -0.004 0.000 2.746 229 T HA -0.167 4.207 4.350 0.040 0.000 0.267 229 T C 2.029 176.787 174.700 0.097 0.000 1.039 229 T CA 1.328 63.442 62.100 0.023 0.000 1.142 229 T CB -0.236 68.625 68.868 -0.011 0.000 0.866 229 T HN 0.435 nan 8.240 nan 0.000 0.444 230 A N 1.235 124.120 122.820 0.108 0.000 1.969 230 A HA 0.312 4.656 4.320 0.040 0.000 0.218 230 A C 2.597 180.315 177.584 0.223 0.000 1.169 230 A CA 1.544 53.707 52.037 0.209 0.000 0.635 230 A CB -0.927 18.259 19.000 0.311 0.000 0.810 230 A HN 0.502 nan 8.150 nan 0.000 0.445 231 A N 0.061 122.976 122.820 0.160 0.000 1.854 231 A HA -0.125 4.220 4.320 0.040 0.000 0.214 231 A C 1.872 179.534 177.584 0.131 0.000 1.192 231 A CA 1.522 53.636 52.037 0.128 0.000 0.611 231 A CB -0.602 18.465 19.000 0.112 0.000 0.832 231 A HN 0.567 nan 8.150 nan 0.000 0.442 232 E N -1.514 118.763 120.200 0.128 0.000 2.130 232 E HA -0.252 4.122 4.350 0.040 0.000 0.196 232 E C 1.824 178.513 176.600 0.148 0.000 0.998 232 E CA 1.627 58.083 56.400 0.093 0.000 0.806 232 E CB -0.352 29.334 29.700 -0.023 0.000 0.738 232 E HN 0.767 nan 8.360 nan 0.000 0.459 233 Y N 1.240 121.586 120.300 0.077 0.000 2.089 233 Y HA -0.215 4.360 4.550 0.041 0.000 0.282 233 Y C 1.912 177.897 175.900 0.141 0.000 1.139 233 Y CA 1.553 59.720 58.100 0.112 0.000 1.123 233 Y CB -0.337 38.175 38.460 0.086 0.000 0.980 233 Y HN -0.066 nan 8.280 nan 0.000 0.493 234 L N -0.315 120.885 121.223 -0.038 0.000 2.083 234 L HA -0.180 4.184 4.340 0.040 0.000 0.209 234 L C 2.731 179.553 176.870 -0.080 0.000 1.083 234 L CA 1.144 55.907 54.840 -0.129 0.000 0.752 234 L CB -0.936 41.112 42.059 -0.019 0.000 0.899 234 L HN 0.354 nan 8.230 nan 0.000 0.433 235 A N -0.831 121.986 122.820 -0.006 0.000 1.854 235 A HA -0.235 4.109 4.320 0.040 0.000 0.214 235 A C 2.164 179.756 177.584 0.012 0.000 1.192 235 A CA 1.326 53.372 52.037 0.014 0.000 0.611 235 A CB -0.811 18.243 19.000 0.090 0.000 0.832 235 A HN 0.391 nan 8.150 nan 0.000 0.442 236 Y N 0.839 121.096 120.300 -0.071 0.000 2.130 236 Y HA -0.081 4.493 4.550 0.040 0.000 0.287 236 Y C 2.105 177.922 175.900 -0.137 0.000 1.124 236 Y CA 2.095 60.146 58.100 -0.081 0.000 1.118 236 Y CB -0.236 38.181 38.460 -0.073 0.000 0.994 236 Y HN 0.401 nan 8.280 nan 0.000 0.497 237 E N -1.445 118.597 120.200 -0.263 0.000 2.482 237 E HA -0.102 4.272 4.350 0.040 0.000 0.196 237 E C 0.363 176.623 176.600 -0.566 0.000 1.047 237 E CA 0.703 56.835 56.400 -0.447 0.000 0.869 237 E CB -0.035 29.485 29.700 -0.299 0.000 0.836 237 E HN 0.654 nan 8.360 nan 0.000 0.520 238 H N -1.139 117.714 119.070 -0.362 0.000 3.052 238 H HA 0.219 4.800 4.556 0.040 0.000 0.257 238 H C 0.537 175.744 175.328 -0.201 0.000 1.193 238 H CA 0.277 56.167 56.048 -0.263 0.000 1.072 238 H CB 1.396 31.005 29.762 -0.254 0.000 1.685 238 H HN 0.180 nan 8.280 nan 0.000 0.630 239 G N 1.693 110.398 108.800 -0.159 0.000 2.366 239 G HA2 -0.330 3.655 3.960 0.040 0.000 0.299 239 G HA3 -0.330 3.655 3.960 0.040 0.000 0.299 239 G C 0.018 174.820 174.900 -0.163 0.000 1.020 239 G CA 0.605 45.609 45.100 -0.160 0.000 1.026 239 G HN 0.291 nan 8.290 nan 0.000 0.512 240 M N -0.253 119.258 119.600 -0.149 0.000 2.705 240 M HA 0.483 4.987 4.480 0.040 0.000 0.311 240 M C -0.083 176.102 176.300 -0.191 0.000 1.214 240 M CA -0.895 54.319 55.300 -0.143 0.000 0.920 240 M CB 1.668 34.224 32.600 -0.073 0.000 1.687 240 M HN 0.155 nan 8.290 nan 0.000 0.481 241 H N 1.100 120.195 119.070 0.042 0.000 2.541 241 H HA 0.505 5.085 4.556 0.041 0.000 0.316 241 H C -1.275 173.977 175.328 -0.126 0.000 1.043 241 H CA -0.362 55.727 56.048 0.070 0.000 1.232 241 H CB 1.199 31.101 29.762 0.234 0.000 1.406 241 H HN 0.289 nan 8.280 nan 0.000 0.469 242 V N 5.321 125.240 119.914 0.008 0.000 2.444 242 V HA 0.095 4.240 4.120 0.040 0.000 0.294 242 V C -0.182 175.866 176.094 -0.077 0.000 1.022 242 V CA -0.847 61.353 62.300 -0.167 0.000 0.850 242 V CB 2.245 34.029 31.823 -0.065 0.000 0.992 242 V HN 0.400 nan 8.190 nan 0.000 0.426 243 L N 7.029 128.150 121.223 -0.170 0.000 2.265 243 L HA 0.534 4.898 4.340 0.040 0.000 0.288 243 L C -0.172 176.722 176.870 0.040 0.000 1.058 243 L CA 0.178 55.035 54.840 0.030 0.000 0.809 243 L CB 1.441 43.603 42.059 0.172 0.000 1.179 243 L HN 0.478 nan 8.230 nan 0.000 0.429 244 V N 7.249 127.200 119.914 0.062 0.000 2.288 244 V HA 0.326 4.470 4.120 0.040 0.000 0.266 244 V C 0.380 176.496 176.094 0.037 0.000 1.048 244 V CA -0.492 61.844 62.300 0.061 0.000 0.842 244 V CB 0.448 32.309 31.823 0.064 0.000 1.064 244 V HN 0.568 nan 8.190 nan 0.000 0.472 245 I N 5.797 126.388 120.570 0.034 0.000 2.379 245 I HA 0.198 4.392 4.170 0.040 0.000 0.290 245 I C -0.254 175.746 176.117 -0.194 0.000 1.063 245 I CA 0.151 61.423 61.300 -0.047 0.000 1.351 245 I CB 0.754 38.771 38.000 0.028 0.000 1.410 245 I HN 0.409 nan 8.210 nan 0.000 0.505 246 L N 6.495 127.621 121.223 -0.162 0.000 2.277 246 L HA 0.285 4.649 4.340 0.040 0.000 0.284 246 L C 0.479 177.240 176.870 -0.182 0.000 1.028 246 L CA 0.100 54.834 54.840 -0.177 0.000 0.835 246 L CB 1.353 43.333 42.059 -0.131 0.000 1.215 246 L HN 0.445 nan 8.230 nan 0.000 0.425 247 T N 3.064 117.483 114.554 -0.227 0.000 2.875 247 T HA 0.245 4.619 4.350 0.040 0.000 0.307 247 T C -0.702 174.012 174.700 0.022 0.000 1.013 247 T CA -0.092 61.946 62.100 -0.102 0.000 0.970 247 T CB -0.614 68.174 68.868 -0.133 0.000 0.986 247 T HN 0.615 nan 8.240 nan 0.000 0.536 248 D N 3.879 124.291 120.400 0.021 0.000 4.147 248 D HA -0.119 4.545 4.640 0.040 0.000 0.239 248 D C 0.768 177.104 176.300 0.060 0.000 1.075 248 D CA -0.092 53.939 54.000 0.051 0.000 1.089 248 D CB -0.529 40.341 40.800 0.118 0.000 0.799 248 D HN 0.390 nan 8.370 nan 0.000 0.371 249 I N 1.334 121.914 120.570 0.016 0.000 2.546 249 I HA -0.144 4.051 4.170 0.040 0.000 0.255 249 I C 2.499 178.718 176.117 0.169 0.000 1.163 249 I CA 1.292 62.629 61.300 0.062 0.000 1.457 249 I CB -1.150 36.822 38.000 -0.046 0.000 1.092 249 I HN 0.334 nan 8.210 nan 0.000 0.434 250 T N 1.426 116.051 114.554 0.118 0.000 2.746 250 T HA -0.142 4.232 4.350 0.040 0.000 0.267 250 T C 1.720 176.498 174.700 0.129 0.000 1.039 250 T CA 1.372 63.547 62.100 0.125 0.000 1.142 250 T CB -0.303 68.621 68.868 0.093 0.000 0.866 250 T HN 0.287 nan 8.240 nan 0.000 0.444 251 N N 0.738 119.515 118.700 0.128 0.000 2.084 251 N HA -0.086 4.678 4.740 0.040 0.000 0.190 251 N C 1.564 177.148 175.510 0.122 0.000 1.030 251 N CA 1.166 54.283 53.050 0.111 0.000 0.849 251 N CB -0.799 37.755 38.487 0.111 0.000 1.012 251 N HN 0.532 nan 8.380 nan 0.000 0.423 252 Y N 1.631 121.955 120.300 0.040 0.000 2.114 252 Y HA -0.249 4.325 4.550 0.041 0.000 0.282 252 Y C 2.340 178.265 175.900 0.042 0.000 1.165 252 Y CA 2.204 60.326 58.100 0.037 0.000 1.148 252 Y CB -0.454 38.033 38.460 0.045 0.000 0.972 252 Y HN 0.099 nan 8.280 nan 0.000 0.504 253 A N 0.035 122.994 122.820 0.233 0.000 1.908 253 A HA -0.261 4.083 4.320 0.040 0.000 0.218 253 A C 2.086 179.675 177.584 0.008 0.000 1.181 253 A CA 2.000 54.112 52.037 0.125 0.000 0.627 253 A CB -0.934 18.172 19.000 0.177 0.000 0.818 253 A HN 0.600 nan 8.150 nan 0.000 0.445 254 E N 0.466 120.681 120.200 0.025 0.000 2.077 254 E HA -0.089 4.286 4.350 0.040 0.000 0.193 254 E C 1.892 178.466 176.600 -0.043 0.000 0.989 254 E CA 1.750 58.151 56.400 0.002 0.000 0.800 254 E CB -0.512 29.203 29.700 0.024 0.000 0.746 254 E HN 0.466 nan 8.360 nan 0.000 0.452 255 A N 0.125 122.896 122.820 -0.081 0.000 2.015 255 A HA -0.052 4.293 4.320 0.040 0.000 0.219 255 A C 2.105 179.596 177.584 -0.154 0.000 1.163 255 A CA 1.222 53.191 52.037 -0.113 0.000 0.646 255 A CB -0.566 18.356 19.000 -0.130 0.000 0.806 255 A HN 0.382 nan 8.150 nan 0.000 0.448 256 L N 0.614 121.710 121.223 -0.211 0.000 2.156 256 L HA -0.076 4.288 4.340 0.040 0.000 0.208 256 L C 2.472 179.264 176.870 -0.130 0.000 1.095 256 L CA 2.171 56.886 54.840 -0.208 0.000 0.770 256 L CB -0.444 41.466 42.059 -0.249 0.000 0.914 256 L HN 0.574 nan 8.230 nan 0.000 0.439 257 R N -1.555 118.886 120.500 -0.097 0.000 2.161 257 R HA 0.000 4.365 4.340 0.040 0.000 0.213 257 R C 1.645 177.906 176.300 -0.066 0.000 1.055 257 R CA 0.545 56.595 56.100 -0.082 0.000 0.996 257 R CB -0.727 29.542 30.300 -0.052 0.000 0.901 257 R HN 0.391 nan 8.270 nan 0.000 0.456 258 Q N 1.287 121.052 119.800 -0.058 0.000 2.547 258 Q HA 0.043 4.407 4.340 0.040 0.000 0.217 258 Q C 0.151 176.126 176.000 -0.042 0.000 0.978 258 Q CA 0.673 56.450 55.803 -0.043 0.000 0.962 258 Q CB -0.160 28.555 28.738 -0.037 0.000 0.990 258 Q HN 0.485 nan 8.270 nan 0.000 0.538 259 M N -5.441 114.130 119.600 -0.049 0.000 3.419 259 M HA 0.621 5.125 4.480 0.040 0.000 0.287 259 M C 0.243 176.526 176.300 -0.029 0.000 1.333 259 M CA -0.453 54.828 55.300 -0.031 0.000 0.843 259 M CB 0.576 33.161 32.600 -0.025 0.000 1.686 259 M HN -0.036 nan 8.290 nan 0.000 0.491 260 G N 0.457 109.264 108.800 0.012 0.000 2.564 260 G HA2 0.164 4.148 3.960 0.040 0.000 0.273 260 G HA3 0.164 4.148 3.960 0.040 0.000 0.273 260 G C -0.153 174.778 174.900 0.052 0.000 1.242 260 G CA 0.575 45.696 45.100 0.034 0.000 0.951 260 G HN 1.802 nan 8.290 nan 0.000 0.564 274 G N 0.526 109.359 108.800 0.055 0.000 2.178 274 G HA2 0.294 4.278 3.960 0.040 0.000 0.276 274 G HA3 0.294 4.278 3.960 0.040 0.000 0.276 274 G C -0.747 174.226 174.900 0.122 0.000 1.038 274 G CA 0.626 45.767 45.100 0.067 0.000 1.177 274 G HN 0.511 nan 8.290 nan 0.000 0.396 275 Y N 3.744 124.035 120.300 -0.015 0.000 2.329 275 Y HA 0.291 4.865 4.550 0.041 0.000 0.328 275 Y C 1.243 177.090 175.900 -0.088 0.000 0.992 275 Y CA -1.515 56.559 58.100 -0.044 0.000 1.151 275 Y CB 1.240 39.688 38.460 -0.020 0.000 1.150 275 Y HN 0.596 nan 8.280 nan 0.000 0.450 276 M N 3.830 123.665 119.600 0.391 0.000 2.745 276 M HA -0.511 3.994 4.480 0.040 0.000 0.275 276 M C 0.573 176.879 176.300 0.010 0.000 0.659 276 M CA 3.063 58.421 55.300 0.097 0.000 0.866 276 M CB -0.810 31.757 32.600 -0.056 0.000 1.664 276 M HN 0.959 nan 8.290 nan 0.000 0.468 277 Y N -0.857 119.485 120.300 0.069 0.000 2.128 277 Y HA -0.271 4.303 4.550 0.040 0.000 0.284 277 Y C 2.566 178.460 175.900 -0.009 0.000 1.154 277 Y CA 1.696 59.798 58.100 0.002 0.000 1.149 277 Y CB -0.976 37.419 38.460 -0.107 0.000 0.976 277 Y HN 0.464 nan 8.280 nan 0.000 0.505 278 T N -0.962 113.662 114.554 0.117 0.000 2.812 278 T HA -0.192 4.183 4.350 0.040 0.000 0.264 278 T C 1.319 176.011 174.700 -0.013 0.000 1.042 278 T CA 1.504 63.628 62.100 0.041 0.000 1.140 278 T CB -0.494 68.407 68.868 0.055 0.000 0.870 278 T HN 0.343 nan 8.240 nan 0.000 0.445 279 D N 1.034 121.462 120.400 0.048 0.000 2.144 279 D HA -0.044 4.620 4.640 0.040 0.000 0.199 279 D C 1.959 178.257 176.300 -0.004 0.000 0.984 279 D CA 0.742 54.777 54.000 0.059 0.000 0.834 279 D CB -0.346 40.541 40.800 0.144 0.000 0.955 279 D HN 0.275 nan 8.370 nan 0.000 0.465 280 L N -0.008 121.203 121.223 -0.020 0.000 2.083 280 L HA -0.098 4.267 4.340 0.040 0.000 0.209 280 L C 2.577 179.049 176.870 -0.663 0.000 1.083 280 L CA 0.991 55.745 54.840 -0.142 0.000 0.752 280 L CB -0.484 41.621 42.059 0.076 0.000 0.899 280 L HN 0.097 nan 8.230 nan 0.000 0.433 281 A N 0.204 122.556 122.820 -0.779 0.000 1.940 281 A HA -0.256 4.088 4.320 0.040 0.000 0.219 281 A C 2.421 179.591 177.584 -0.690 0.000 1.176 281 A CA 2.338 53.653 52.037 -1.202 0.000 0.631 281 A CB -1.055 17.636 19.000 -0.515 0.000 0.814 281 A HN 0.535 nan 8.150 nan 0.000 0.446 282 T N -2.076 112.268 114.554 -0.350 0.000 3.007 282 T HA 0.010 4.384 4.350 0.040 0.000 0.270 282 T C 1.682 176.276 174.700 -0.176 0.000 1.107 282 T CA 1.382 63.372 62.100 -0.184 0.000 1.118 282 T CB -0.380 68.449 68.868 -0.065 0.000 0.889 282 T HN 0.337 nan 8.240 nan 0.000 0.506 283 L N -0.235 120.822 121.223 -0.277 0.000 2.145 283 L HA 0.157 4.521 4.340 0.040 0.000 0.201 283 L C 2.464 179.219 176.870 -0.192 0.000 1.075 283 L CA 0.912 55.635 54.840 -0.196 0.000 0.773 283 L CB -0.416 41.534 42.059 -0.181 0.000 0.936 283 L HN 0.414 nan 8.230 nan 0.000 0.451 284 Y N -1.401 118.659 120.300 -0.400 0.000 2.490 284 Y HA 0.111 4.685 4.550 0.041 0.000 0.281 284 Y C 2.049 177.824 175.900 -0.208 0.000 1.174 284 Y CA -0.231 57.591 58.100 -0.464 0.000 1.295 284 Y CB -0.777 37.128 38.460 -0.926 0.000 1.062 284 Y HN 0.118 nan 8.280 nan 0.000 0.522 285 E N 2.148 122.313 120.200 -0.058 0.000 2.318 285 E HA -0.016 4.358 4.350 0.040 0.000 0.193 285 E C 0.338 176.956 176.600 0.031 0.000 0.998 285 E CA 0.177 56.581 56.400 0.008 0.000 0.859 285 E CB 0.093 29.771 29.700 -0.037 0.000 0.812 285 E HN 0.560 nan 8.360 nan 0.000 0.492 286 R N 0.816 121.361 120.500 0.075 0.000 4.496 286 R HA 0.385 4.749 4.340 0.040 0.000 0.211 286 R C -0.327 176.044 176.300 0.120 0.000 1.738 286 R CA 0.020 56.267 56.100 0.245 0.000 1.528 286 R CB 0.467 30.891 30.300 0.207 0.000 1.414 286 R HN -0.022 nan 8.270 nan 0.000 0.812 287 A N -0.114 122.542 122.820 -0.274 0.000 2.606 287 A HA 0.872 5.216 4.320 0.040 0.000 0.293 287 A C -0.439 176.769 177.584 -0.627 0.000 1.082 287 A CA -0.354 51.494 52.037 -0.315 0.000 0.685 287 A CB 2.098 21.055 19.000 -0.073 0.000 1.284 287 A HN 0.462 nan 8.150 nan 0.000 0.408 288 G N -0.328 108.256 108.800 -0.360 0.000 2.369 288 G HA2 0.449 4.433 3.960 0.040 0.000 0.307 288 G HA3 0.449 4.433 3.960 0.040 0.000 0.307 288 G C -1.039 173.843 174.900 -0.030 0.000 1.327 288 G CA -0.622 44.329 45.100 -0.248 0.000 0.963 288 G HN 1.023 nan 8.290 nan 0.000 0.590 289 I N 1.074 121.667 120.570 0.039 0.000 2.692 289 I HA 0.339 4.533 4.170 0.040 0.000 0.284 289 I C 1.494 177.735 176.117 0.206 0.000 1.159 289 I CA -0.227 61.153 61.300 0.133 0.000 1.423 289 I CB 0.584 38.652 38.000 0.114 0.000 1.380 289 I HN 0.748 nan 8.210 nan 0.000 0.580 290 V N 3.545 123.610 119.914 0.252 0.000 2.863 290 V HA 0.412 4.556 4.120 0.040 0.000 0.307 290 V C 0.453 176.696 176.094 0.249 0.000 1.061 290 V CA -1.231 61.253 62.300 0.308 0.000 1.024 290 V CB 0.754 32.785 31.823 0.346 0.000 1.049 290 V HN 0.675 nan 8.190 nan 0.000 0.471 291 K N 1.750 122.315 120.400 0.275 0.000 2.561 291 K HA 0.382 4.726 4.320 0.040 0.000 0.280 291 K C 1.281 178.002 176.600 0.202 0.000 0.975 291 K CA 1.398 57.832 56.287 0.245 0.000 1.024 291 K CB 0.123 32.788 32.500 0.275 0.000 0.883 291 K HN 1.434 nan 8.250 nan 0.000 0.496 292 G N 1.467 110.332 108.800 0.108 0.000 2.284 292 G HA2 -0.320 3.664 3.960 0.040 0.000 0.230 292 G HA3 -0.320 3.664 3.960 0.040 0.000 0.230 292 G C 0.719 175.643 174.900 0.040 0.000 1.021 292 G CA 0.135 45.258 45.100 0.038 0.000 0.619 292 G HN 1.289 nan 8.290 nan 0.000 0.510 293 A N -1.036 121.827 122.820 0.071 0.000 3.100 293 A HA -0.262 4.082 4.320 0.040 0.000 0.268 293 A C 1.329 178.953 177.584 0.066 0.000 1.227 293 A CA 2.639 54.724 52.037 0.081 0.000 0.967 293 A CB -1.706 17.339 19.000 0.075 0.000 1.066 293 A HN 1.770 nan 8.150 nan 0.000 0.787 294 K N -0.113 120.295 120.400 0.012 0.000 2.437 294 K HA 0.432 4.776 4.320 0.040 0.000 0.198 294 K C 0.736 177.244 176.600 -0.155 0.000 1.024 294 K CA 1.135 57.398 56.287 -0.040 0.000 1.148 294 K CB -0.323 32.140 32.500 -0.063 0.000 0.860 294 K HN 1.358 nan 8.250 nan 0.000 0.515 295 G N -1.459 107.274 108.800 -0.113 0.000 2.506 295 G HA2 0.459 4.444 3.960 0.040 0.000 0.292 295 G HA3 0.459 4.444 3.960 0.040 0.000 0.292 295 G C -1.562 173.385 174.900 0.077 0.000 1.425 295 G CA -0.381 44.578 45.100 -0.234 0.000 0.788 295 G HN 0.214 nan 8.290 nan 0.000 0.490 296 S N -2.020 113.784 115.700 0.173 0.000 2.565 296 S HA 0.721 5.215 4.470 0.040 0.000 0.269 296 S C -1.636 173.092 174.600 0.213 0.000 1.153 296 S CA -0.772 57.582 58.200 0.257 0.000 0.835 296 S CB 1.837 65.234 63.200 0.329 0.000 1.122 296 S HN 1.262 nan 8.310 nan 0.000 0.462 297 V N 1.914 121.949 119.914 0.200 0.000 2.376 297 V HA 0.587 4.731 4.120 0.040 0.000 0.287 297 V C -0.368 175.794 176.094 0.114 0.000 1.015 297 V CA -0.212 62.190 62.300 0.170 0.000 0.834 297 V CB 1.289 33.265 31.823 0.255 0.000 1.001 297 V HN 1.037 nan 8.190 nan 0.000 0.428 298 T N 5.067 119.684 114.554 0.105 0.000 2.859 298 T HA 0.518 4.892 4.350 0.040 0.000 0.281 298 T C -0.552 174.197 174.700 0.082 0.000 1.005 298 T CA -0.409 61.743 62.100 0.086 0.000 1.025 298 T CB 1.658 70.585 68.868 0.098 0.000 0.977 298 T HN 0.648 nan 8.240 nan 0.000 0.458 299 Q N 2.183 122.029 119.800 0.077 0.000 2.321 299 Q HA 0.537 4.902 4.340 0.040 0.000 0.270 299 Q C -1.248 174.784 176.000 0.054 0.000 1.032 299 Q CA -0.552 55.297 55.803 0.077 0.000 0.784 299 Q CB 1.481 30.288 28.738 0.115 0.000 1.264 299 Q HN 0.617 nan 8.270 nan 0.000 0.448 300 I N 5.896 126.481 120.570 0.025 0.000 2.428 300 I HA 0.338 4.532 4.170 0.040 0.000 0.279 300 I C -2.354 173.719 176.117 -0.073 0.000 1.040 300 I CA -2.106 59.188 61.300 -0.009 0.000 1.171 300 I CB 1.348 39.358 38.000 0.017 0.000 1.312 300 I HN 0.290 nan 8.210 nan 0.000 0.470 301 P HA 0.347 nan 4.420 nan 0.000 0.292 301 P C -0.503 176.670 177.300 -0.211 0.000 1.287 301 P CA -0.470 62.456 63.100 -0.290 0.000 0.800 301 P CB 1.205 32.462 31.700 -0.738 0.000 0.945 302 I N 4.163 124.647 120.570 -0.144 0.000 2.371 302 I HA 0.142 4.336 4.170 0.040 0.000 0.290 302 I C 0.047 176.101 176.117 -0.105 0.000 1.028 302 I CA 0.105 61.349 61.300 -0.092 0.000 1.345 302 I CB 0.199 38.187 38.000 -0.020 0.000 1.407 302 I HN 0.132 nan 8.210 nan 0.000 0.501 303 L N 6.935 128.127 121.223 -0.053 0.000 2.342 303 L HA 0.495 4.859 4.340 0.040 0.000 0.276 303 L C 0.186 177.095 176.870 0.065 0.000 0.997 303 L CA -0.025 54.846 54.840 0.053 0.000 0.838 303 L CB 1.317 43.469 42.059 0.154 0.000 1.224 303 L HN 0.697 nan 8.230 nan 0.000 0.416 304 S N 2.925 118.608 115.700 -0.027 0.000 2.747 304 S HA 0.882 5.377 4.470 0.040 0.000 0.300 304 S C -0.166 174.457 174.600 0.039 0.000 1.121 304 S CA -0.999 57.140 58.200 -0.102 0.000 0.995 304 S CB 1.815 64.895 63.200 -0.200 0.000 1.113 304 S HN 0.313 nan 8.310 nan 0.000 0.547 305 M N 1.027 120.623 119.600 -0.005 0.000 2.811 305 M HA 0.643 5.147 4.480 0.040 0.000 0.303 305 M C -2.591 173.733 176.300 0.041 0.000 1.227 305 M CA -2.212 53.114 55.300 0.043 0.000 0.874 305 M CB 0.124 32.730 32.600 0.009 0.000 1.681 305 M HN 0.523 nan 8.290 nan 0.000 0.500 314 I N -0.981 119.630 120.570 0.069 0.000 3.191 314 I HA 0.681 4.875 4.170 0.040 0.000 0.210 314 I C -1.949 174.227 176.117 0.099 0.000 1.343 314 I CA -1.205 60.147 61.300 0.087 0.000 0.679 314 I CB -0.662 37.392 38.000 0.089 0.000 1.798 314 I HN 0.223 nan 8.210 nan 0.000 0.943 315 P HA 0.354 nan 4.420 nan 0.000 0.310 315 P C -1.992 175.408 177.300 0.167 0.000 1.278 315 P CA -0.232 62.956 63.100 0.146 0.000 0.892 315 P CB 0.994 32.781 31.700 0.144 0.000 1.352 316 D N 0.011 120.554 120.400 0.238 0.000 2.441 316 D HA 0.296 4.960 4.640 0.040 0.000 0.231 316 D C -0.427 176.026 176.300 0.255 0.000 1.073 316 D CA -0.345 53.781 54.000 0.210 0.000 0.850 316 D CB -0.181 40.719 40.800 0.168 0.000 1.062 316 D HN 0.196 nan 8.370 nan 0.000 0.524 317 L N 3.006 124.327 121.223 0.163 0.000 3.154 317 L HA 0.198 4.563 4.340 0.040 0.000 0.266 317 L C 1.735 178.664 176.870 0.098 0.000 1.300 317 L CA -0.355 54.601 54.840 0.193 0.000 1.028 317 L CB 0.166 42.346 42.059 0.202 0.000 1.412 317 L HN 0.300 nan 8.230 nan 0.000 0.564 318 S N -0.630 115.083 115.700 0.022 0.000 2.423 318 S HA -0.116 4.378 4.470 0.040 0.000 0.231 318 S C 2.087 176.630 174.600 -0.095 0.000 1.014 318 S CA 0.960 59.120 58.200 -0.067 0.000 0.965 318 S CB -0.508 62.641 63.200 -0.086 0.000 0.785 318 S HN 0.510 nan 8.310 nan 0.000 0.495 319 G N -0.032 108.736 108.800 -0.053 0.000 2.485 319 G HA2 -0.232 3.752 3.960 0.040 0.000 0.221 319 G HA3 -0.232 3.752 3.960 0.040 0.000 0.221 319 G C 1.114 175.558 174.900 -0.760 0.000 1.115 319 G CA 0.772 45.725 45.100 -0.246 0.000 0.751 319 G HN 0.644 nan 8.290 nan 0.000 0.567 320 Y N 0.334 120.425 120.300 -0.348 0.000 2.561 320 Y HA 0.293 4.867 4.550 0.040 0.000 0.291 320 Y C 0.882 176.613 175.900 -0.283 0.000 1.141 320 Y CA -0.227 57.691 58.100 -0.304 0.000 1.303 320 Y CB 0.296 38.730 38.460 -0.044 0.000 1.015 320 Y HN 0.040 nan 8.280 nan 0.000 0.547 321 I N 0.894 121.396 120.570 -0.114 0.000 2.307 321 I HA 0.159 4.353 4.170 0.040 0.000 0.287 321 I C 0.610 176.642 176.117 -0.142 0.000 1.054 321 I CA 0.100 61.336 61.300 -0.107 0.000 1.218 321 I CB 0.930 38.856 38.000 -0.124 0.000 1.398 321 I HN 0.021 nan 8.210 nan 0.000 0.475 322 T N -0.428 114.054 114.554 -0.120 0.000 3.074 322 T HA 0.189 4.563 4.350 0.040 0.000 0.258 322 T C 0.867 175.525 174.700 -0.070 0.000 0.891 322 T CA -0.189 61.842 62.100 -0.115 0.000 0.867 322 T CB 0.148 68.922 68.868 -0.157 0.000 1.261 322 T HN 0.466 nan 8.240 nan 0.000 0.537 323 E N 0.805 120.976 120.200 -0.050 0.000 2.583 323 E HA 0.546 4.920 4.350 0.040 0.000 0.213 323 E C 0.891 177.482 176.600 -0.015 0.000 0.989 323 E CA -0.068 56.315 56.400 -0.028 0.000 0.991 323 E CB 1.438 31.127 29.700 -0.018 0.000 1.040 323 E HN 0.681 nan 8.360 nan 0.000 0.481 324 G N 1.710 110.500 108.800 -0.017 0.000 2.288 324 G HA2 0.057 4.042 3.960 0.040 0.000 0.227 324 G HA3 0.057 4.042 3.960 0.040 0.000 0.227 324 G C -1.718 173.184 174.900 0.003 0.000 1.339 324 G CA -0.434 44.664 45.100 -0.003 0.000 1.057 324 G HN 0.126 nan 8.290 nan 0.000 0.470 325 Q N -1.508 118.310 119.800 0.030 0.000 2.889 325 Q HA 0.518 4.882 4.340 0.040 0.000 0.262 325 Q C -2.031 174.021 176.000 0.087 0.000 0.966 325 Q CA -0.935 54.900 55.803 0.052 0.000 0.858 325 Q CB 0.696 29.462 28.738 0.046 0.000 1.845 325 Q HN 0.852 nan 8.270 nan 0.000 0.464 326 I N 1.788 122.421 120.570 0.103 0.000 2.410 326 I HA 0.395 4.590 4.170 0.040 0.000 0.286 326 I C -0.634 175.558 176.117 0.125 0.000 1.009 326 I CA -1.148 60.214 61.300 0.104 0.000 1.111 326 I CB 2.064 40.108 38.000 0.073 0.000 1.262 326 I HN 0.458 nan 8.210 nan 0.000 0.443 327 V N 7.270 127.261 119.914 0.128 0.000 2.432 327 V HA 0.206 4.351 4.120 0.040 0.000 0.271 327 V C 0.218 176.334 176.094 0.036 0.000 1.046 327 V CA -0.627 61.738 62.300 0.107 0.000 0.945 327 V CB 1.362 33.268 31.823 0.138 0.000 0.992 327 V HN 0.371 nan 8.190 nan 0.000 0.471 328 V N 4.888 124.784 119.914 -0.031 0.000 2.368 328 V HA 0.584 4.728 4.120 0.040 0.000 0.266 328 V C 0.624 176.690 176.094 -0.048 0.000 1.045 328 V CA -0.400 61.877 62.300 -0.038 0.000 0.899 328 V CB 1.061 32.860 31.823 -0.040 0.000 1.006 328 V HN 0.956 nan 8.190 nan 0.000 0.470 329 A N 4.738 127.561 122.820 0.004 0.000 2.260 329 A HA 0.488 4.832 4.320 0.040 0.000 0.308 329 A C 1.258 178.875 177.584 0.055 0.000 1.254 329 A CA -0.585 51.466 52.037 0.023 0.000 0.874 329 A CB 0.366 19.399 19.000 0.056 0.000 1.153 329 A HN 0.910 nan 8.150 nan 0.000 0.527 330 R N 1.950 122.479 120.500 0.049 0.000 2.127 330 R HA -0.217 4.147 4.340 0.040 0.000 0.238 330 R C 1.733 178.101 176.300 0.114 0.000 1.134 330 R CA 2.226 58.389 56.100 0.105 0.000 0.975 330 R CB -0.107 30.237 30.300 0.074 0.000 0.865 330 R HN 0.945 nan 8.270 nan 0.000 0.447 331 E N 0.379 120.626 120.200 0.078 0.000 2.077 331 E HA -0.209 4.166 4.350 0.040 0.000 0.193 331 E C 1.914 178.560 176.600 0.076 0.000 0.989 331 E CA 1.280 57.719 56.400 0.065 0.000 0.800 331 E CB -0.381 29.351 29.700 0.054 0.000 0.746 331 E HN 0.421 nan 8.360 nan 0.000 0.452 332 L N 0.305 121.586 121.223 0.096 0.000 2.201 332 L HA -0.128 4.237 4.340 0.040 0.000 0.212 332 L C 2.859 179.802 176.870 0.122 0.000 1.105 332 L CA 1.336 56.236 54.840 0.099 0.000 0.775 332 L CB -0.609 41.508 42.059 0.097 0.000 0.913 332 L HN 0.429 nan 8.230 nan 0.000 0.440 333 H N 0.589 119.680 119.070 0.034 0.000 2.372 333 H HA -0.048 4.532 4.556 0.040 0.000 0.301 333 H C 2.043 177.390 175.328 0.032 0.000 1.065 333 H CA 0.861 56.932 56.048 0.039 0.000 1.364 333 H CB 0.360 30.147 29.762 0.041 0.000 1.406 333 H HN 0.186 nan 8.280 nan 0.000 0.521 334 R N 0.596 121.060 120.500 -0.061 0.000 2.328 334 R HA -0.069 4.295 4.340 0.040 0.000 0.207 334 R C 1.944 178.199 176.300 -0.075 0.000 1.056 334 R CA 0.691 56.723 56.100 -0.114 0.000 1.016 334 R CB 0.121 30.403 30.300 -0.030 0.000 0.872 334 R HN 0.192 nan 8.270 nan 0.000 0.471 335 K N -0.463 119.916 120.400 -0.034 0.000 2.393 335 K HA 0.047 4.391 4.320 0.040 0.000 0.193 335 K C 0.458 177.044 176.600 -0.024 0.000 1.026 335 K CA 0.619 56.897 56.287 -0.015 0.000 1.064 335 K CB 0.729 33.240 32.500 0.018 0.000 0.833 335 K HN 0.234 nan 8.250 nan 0.000 0.521 336 G N 1.417 110.189 108.800 -0.047 0.000 2.204 336 G HA2 -0.223 3.762 3.960 0.040 0.000 0.244 336 G HA3 -0.223 3.762 3.960 0.040 0.000 0.244 336 G C -0.261 174.656 174.900 0.029 0.000 1.062 336 G CA -0.050 45.033 45.100 -0.028 0.000 0.798 336 G HN 0.223 nan 8.290 nan 0.000 0.496 337 I N -0.054 120.555 120.570 0.065 0.000 2.404 337 I HA 0.591 4.785 4.170 0.040 0.000 0.293 337 I C -0.217 175.992 176.117 0.153 0.000 0.992 337 I CA -1.324 60.021 61.300 0.075 0.000 1.149 337 I CB 1.708 39.727 38.000 0.032 0.000 1.315 337 I HN 0.195 nan 8.210 nan 0.000 0.446 338 Y N 8.959 129.263 120.300 0.007 0.000 2.391 338 Y HA 0.559 5.134 4.550 0.041 0.000 0.341 338 Y C -2.703 173.173 175.900 -0.039 0.000 0.965 338 Y CA -2.465 55.638 58.100 0.005 0.000 1.067 338 Y CB 2.201 40.669 38.460 0.013 0.000 1.199 338 Y HN 0.282 nan 8.280 nan 0.000 0.450 339 P HA 0.270 nan 4.420 nan 0.000 0.290 339 P C -2.718 174.387 177.300 -0.324 0.000 1.276 339 P CA -2.188 60.348 63.100 -0.939 0.000 0.808 339 P CB 0.963 32.095 31.700 -0.946 0.000 0.966 340 P HA 0.127 nan 4.420 nan 0.000 0.225 340 P C -0.297 176.989 177.300 -0.023 0.000 1.768 340 P CA 0.252 63.337 63.100 -0.024 0.000 0.943 340 P CB -0.410 31.330 31.700 0.066 0.000 1.936 341 I N 1.081 121.624 120.570 -0.045 0.000 2.325 341 I HA 0.197 4.391 4.170 0.040 0.000 0.291 341 I C 0.758 176.918 176.117 0.072 0.000 1.019 341 I CA -0.604 60.700 61.300 0.007 0.000 1.302 341 I CB 0.381 38.375 38.000 -0.010 0.000 1.401 341 I HN 0.046 nan 8.210 nan 0.000 0.485 342 N N 5.831 124.597 118.700 0.111 0.000 2.408 342 N HA 0.128 4.893 4.740 0.040 0.000 0.257 342 N C 0.898 176.533 175.510 0.208 0.000 1.064 342 N CA -0.320 52.840 53.050 0.183 0.000 0.952 342 N CB 1.604 40.182 38.487 0.151 0.000 1.093 342 N HN 0.487 nan 8.380 nan 0.000 0.490 343 V N 3.124 123.203 119.914 0.275 0.000 2.591 343 V HA -0.089 4.056 4.120 0.040 0.000 0.249 343 V C 2.027 178.299 176.094 0.298 0.000 1.053 343 V CA 1.006 63.479 62.300 0.288 0.000 1.068 343 V CB -0.766 31.271 31.823 0.357 0.000 0.689 343 V HN 0.533 nan 8.190 nan 0.000 0.462 344 L N 0.923 122.246 121.223 0.167 0.000 1.990 344 L HA -0.065 4.299 4.340 0.040 0.000 0.213 344 L C 0.600 177.609 176.870 0.231 0.000 1.072 344 L CA 2.285 57.151 54.840 0.043 0.000 0.755 344 L CB -2.306 39.679 42.059 -0.123 0.000 0.889 344 L HN 0.395 nan 8.230 nan 0.000 0.432 345 P HA 0.019 nan 4.420 nan 0.000 0.235 345 P C 0.528 177.929 177.300 0.169 0.000 1.177 345 P CA 0.471 63.666 63.100 0.158 0.000 0.785 345 P CB 0.156 31.933 31.700 0.129 0.000 0.885 346 S N 0.617 116.430 115.700 0.190 0.000 2.584 346 S HA 0.379 4.873 4.470 0.040 0.000 0.270 346 S C 0.148 174.839 174.600 0.152 0.000 1.346 346 S CA -0.049 58.250 58.200 0.165 0.000 1.018 346 S CB 0.157 63.457 63.200 0.167 0.000 0.899 346 S HN 0.158 nan 8.310 nan 0.000 0.542 347 L N 0.760 122.043 121.223 0.100 0.000 2.591 347 L HA 0.591 4.956 4.340 0.040 0.000 0.257 347 L C -1.119 175.773 176.870 0.036 0.000 0.935 347 L CA -0.155 54.717 54.840 0.054 0.000 0.873 347 L CB 2.043 44.120 42.059 0.030 0.000 1.397 347 L HN 0.593 nan 8.230 nan 0.000 0.414 348 S N 2.959 118.668 115.700 0.015 0.000 2.640 348 S HA 0.504 4.998 4.470 0.040 0.000 0.320 348 S C 0.701 175.292 174.600 -0.016 0.000 1.097 348 S CA -0.623 57.582 58.200 0.009 0.000 1.092 348 S CB 1.188 64.402 63.200 0.022 0.000 0.988 348 S HN 0.845 nan 8.310 nan 0.000 0.470 349 R N 3.233 123.723 120.500 -0.017 0.000 2.237 349 R HA 0.150 4.514 4.340 0.040 0.000 0.219 349 R C 0.876 177.159 176.300 -0.027 0.000 1.080 349 R CA 0.981 57.064 56.100 -0.028 0.000 0.995 349 R CB -0.077 30.206 30.300 -0.029 0.000 0.875 349 R HN 0.608 nan 8.270 nan 0.000 0.462 350 L N -0.280 120.932 121.223 -0.018 0.000 2.766 350 L HA 0.184 4.548 4.340 0.040 0.000 0.242 350 L C 1.943 178.804 176.870 -0.015 0.000 1.136 350 L CA -0.238 54.593 54.840 -0.014 0.000 0.933 350 L CB 0.071 42.128 42.059 -0.003 0.000 1.241 350 L HN 0.155 nan 8.230 nan 0.000 0.522 351 M N 0.645 120.230 119.600 -0.026 0.000 2.103 351 M HA -0.291 4.213 4.480 0.040 0.000 0.255 351 M C 1.722 177.978 176.300 -0.075 0.000 1.074 351 M CA 2.027 57.300 55.300 -0.045 0.000 1.090 351 M CB -0.096 32.461 32.600 -0.072 0.000 1.325 351 M HN 0.337 nan 8.290 nan 0.000 0.403 352 N N 0.069 118.723 118.700 -0.075 0.000 2.348 352 N HA -0.097 4.667 4.740 0.040 0.000 0.185 352 N C 1.450 176.928 175.510 -0.052 0.000 1.019 352 N CA 1.537 54.539 53.050 -0.079 0.000 0.880 352 N CB -0.302 38.147 38.487 -0.064 0.000 0.965 352 N HN 0.412 nan 8.380 nan 0.000 0.437 353 S N -0.666 115.017 115.700 -0.028 0.000 2.527 353 S HA 0.076 4.571 4.470 0.040 0.000 0.222 353 S C 1.769 176.374 174.600 0.009 0.000 0.985 353 S CA 0.521 58.717 58.200 -0.006 0.000 0.921 353 S CB 0.227 63.430 63.200 0.005 0.000 0.772 353 S HN 0.498 nan 8.310 nan 0.000 0.529 354 G N 1.134 109.937 108.800 0.006 0.000 2.921 354 G HA2 0.369 4.353 3.960 0.040 0.000 0.213 354 G HA3 0.369 4.353 3.960 0.040 0.000 0.213 354 G C 0.432 175.324 174.900 -0.014 0.000 1.143 354 G CA -0.251 44.886 45.100 0.062 0.000 0.764 354 G HN 0.538 nan 8.290 nan 0.000 0.542 355 I N -3.902 116.605 120.570 -0.104 0.000 3.067 355 I HA 0.903 5.097 4.170 0.040 0.000 0.312 355 I C 0.596 176.645 176.117 -0.112 0.000 1.073 355 I CA -0.437 60.751 61.300 -0.187 0.000 1.016 355 I CB 2.230 39.977 38.000 -0.421 0.000 1.227 355 I HN 0.339 nan 8.210 nan 0.000 0.456 356 G N 1.828 110.577 108.800 -0.085 0.000 2.408 356 G HA2 0.028 4.012 3.960 0.040 0.000 0.204 356 G HA3 0.028 4.012 3.960 0.040 0.000 0.204 356 G C 0.343 175.232 174.900 -0.018 0.000 1.186 356 G CA 0.341 45.415 45.100 -0.044 0.000 1.139 356 G HN 1.334 nan 8.290 nan 0.000 0.563 357 A N -0.391 122.435 122.820 0.011 0.000 1.830 357 A HA 0.357 4.701 4.320 0.040 0.000 0.214 357 A C 2.699 180.300 177.584 0.029 0.000 1.218 357 A CA 3.355 55.413 52.037 0.035 0.000 0.628 357 A CB -1.268 17.761 19.000 0.049 0.000 0.860 357 A HN 2.332 nan 8.150 nan 0.000 0.454 358 G N -1.512 107.305 108.800 0.029 0.000 3.026 358 G HA2 0.170 4.154 3.960 0.040 0.000 0.208 358 G HA3 0.170 4.154 3.960 0.040 0.000 0.208 358 G C 1.269 176.187 174.900 0.029 0.000 1.169 358 G CA 0.698 45.817 45.100 0.032 0.000 0.788 358 G HN 0.567 nan 8.290 nan 0.000 0.533 359 K N -0.453 119.952 120.400 0.008 0.000 2.230 359 K HA 0.135 4.479 4.320 0.040 0.000 0.219 359 K C 2.393 178.952 176.600 -0.069 0.000 1.033 359 K CA 1.366 57.652 56.287 -0.001 0.000 0.937 359 K CB 0.029 32.518 32.500 -0.019 0.000 1.018 359 K HN 0.297 nan 8.250 nan 0.000 0.463 360 T N -1.345 113.122 114.554 -0.144 0.000 3.166 360 T HA 0.307 4.682 4.350 0.040 0.000 0.182 360 T C 0.418 175.057 174.700 -0.101 0.000 0.810 360 T CA -0.484 61.487 62.100 -0.214 0.000 1.441 360 T CB 0.154 68.828 68.868 -0.324 0.000 2.201 360 T HN -0.034 nan 8.240 nan 0.000 0.414 361 R N 0.595 121.039 120.500 -0.094 0.000 2.855 361 R HA 0.383 4.748 4.340 0.040 0.000 0.266 361 R C 1.242 177.504 176.300 -0.062 0.000 1.034 361 R CA -0.317 55.746 56.100 -0.061 0.000 0.944 361 R CB 1.744 31.982 30.300 -0.103 0.000 1.219 361 R HN 0.719 nan 8.270 nan 0.000 0.474 362 E N 0.357 120.539 120.200 -0.029 0.000 2.106 362 E HA -0.201 4.173 4.350 0.040 0.000 0.192 362 E C 0.389 176.788 176.600 -0.335 0.000 0.984 362 E CA 1.573 57.950 56.400 -0.039 0.000 0.806 362 E CB -0.056 29.755 29.700 0.183 0.000 0.750 362 E HN 0.656 nan 8.360 nan 0.000 0.458 363 D N 0.499 120.587 120.400 -0.520 0.000 2.347 363 D HA -0.200 4.464 4.640 0.040 0.000 0.215 363 D C 1.694 177.758 176.300 -0.393 0.000 0.976 363 D CA 0.688 54.224 54.000 -0.773 0.000 0.884 363 D CB -0.722 39.642 40.800 -0.727 0.000 0.915 363 D HN 0.473 nan 8.370 nan 0.000 0.526 364 H N 1.037 119.894 119.070 -0.355 0.000 2.260 364 H HA -0.201 4.379 4.556 0.039 0.000 0.288 364 H C 2.019 177.207 175.328 -0.233 0.000 1.094 364 H CA 1.982 57.872 56.048 -0.263 0.000 1.197 364 H CB 0.280 29.905 29.762 -0.228 0.000 1.346 364 H HN -0.106 nan 8.280 nan 0.000 0.486 365 K N 0.207 120.551 120.400 -0.093 0.000 2.097 365 K HA -0.111 4.234 4.320 0.040 0.000 0.206 365 K C 2.267 178.804 176.600 -0.105 0.000 1.049 365 K CA 0.941 57.147 56.287 -0.134 0.000 0.933 365 K CB -0.289 32.133 32.500 -0.131 0.000 0.717 365 K HN 0.414 nan 8.250 nan 0.000 0.442 366 A N 0.569 123.308 122.820 -0.134 0.000 1.855 366 A HA -0.102 4.242 4.320 0.040 0.000 0.215 366 A C 2.330 179.807 177.584 -0.179 0.000 1.191 366 A CA 1.494 53.474 52.037 -0.096 0.000 0.613 366 A CB -0.625 18.359 19.000 -0.025 0.000 0.829 366 A HN 0.093 nan 8.150 nan 0.000 0.442 367 V N -0.390 119.337 119.914 -0.312 0.000 2.490 367 V HA -0.191 3.953 4.120 0.040 0.000 0.250 367 V C 2.715 178.651 176.094 -0.262 0.000 1.061 367 V CA 2.262 64.273 62.300 -0.482 0.000 1.064 367 V CB -0.688 30.735 31.823 -0.665 0.000 0.670 367 V HN 0.599 nan 8.190 nan 0.000 0.461 368 S N -0.692 114.939 115.700 -0.114 0.000 2.395 368 S HA -0.153 4.341 4.470 0.040 0.000 0.225 368 S C 1.711 176.305 174.600 -0.009 0.000 1.027 368 S CA 1.218 59.407 58.200 -0.017 0.000 0.965 368 S CB -0.256 62.976 63.200 0.054 0.000 0.812 368 S HN 0.627 nan 8.310 nan 0.000 0.482 369 D N 0.710 121.084 120.400 -0.042 0.000 2.137 369 D HA -0.031 4.633 4.640 0.040 0.000 0.202 369 D C 2.029 178.341 176.300 0.020 0.000 0.970 369 D CA 0.828 54.822 54.000 -0.011 0.000 0.837 369 D CB -0.450 40.329 40.800 -0.036 0.000 0.981 369 D HN 0.368 nan 8.370 nan 0.000 0.475 370 Q N -0.018 119.754 119.800 -0.048 0.000 2.167 370 Q HA -0.004 4.360 4.340 0.040 0.000 0.202 370 Q C 2.011 177.971 176.000 -0.067 0.000 0.970 370 Q CA 1.092 56.855 55.803 -0.067 0.000 0.855 370 Q CB -0.050 28.605 28.738 -0.138 0.000 0.911 370 Q HN 0.233 nan 8.270 nan 0.000 0.438 371 M N -1.502 118.065 119.600 -0.056 0.000 2.200 371 M HA -0.120 4.385 4.480 0.040 0.000 0.265 371 M C 1.633 177.918 176.300 -0.025 0.000 1.066 371 M CA 1.244 56.548 55.300 0.007 0.000 1.127 371 M CB -0.284 32.292 32.600 -0.039 0.000 1.379 371 M HN 0.282 nan 8.290 nan 0.000 0.420 372 Y N 0.860 121.109 120.300 -0.085 0.000 2.181 372 Y HA -0.209 4.364 4.550 0.038 0.000 0.288 372 Y C 2.408 178.294 175.900 -0.022 0.000 1.146 372 Y CA 1.778 59.847 58.100 -0.051 0.000 1.164 372 Y CB -0.081 38.367 38.460 -0.020 0.000 0.982 372 Y HN 0.172 nan 8.280 nan 0.000 0.515 373 A N -0.431 122.481 122.820 0.154 0.000 1.898 373 A HA 0.014 4.358 4.320 0.040 0.000 0.214 373 A C 2.414 180.022 177.584 0.039 0.000 1.183 373 A CA 1.316 53.403 52.037 0.084 0.000 0.622 373 A CB -1.517 17.526 19.000 0.071 0.000 0.824 373 A HN 0.537 nan 8.150 nan 0.000 0.444 374 G N -1.566 107.280 108.800 0.077 0.000 2.418 374 G HA2 -0.256 3.728 3.960 0.040 0.000 0.217 374 G HA3 -0.256 3.728 3.960 0.040 0.000 0.217 374 G C 1.563 176.679 174.900 0.361 0.000 1.158 374 G CA 1.302 46.507 45.100 0.176 0.000 0.771 374 G HN 0.511 nan 8.290 nan 0.000 0.545 375 Y N 2.058 122.408 120.300 0.083 0.000 2.163 375 Y HA 0.086 4.658 4.550 0.037 0.000 0.288 375 Y C 2.924 178.718 175.900 -0.177 0.000 1.136 375 Y CA 0.958 58.959 58.100 -0.165 0.000 1.147 375 Y CB -0.649 37.314 38.460 -0.830 0.000 0.987 375 Y HN 0.246 nan 8.280 nan 0.000 0.509 376 A N -0.038 122.578 122.820 -0.340 0.000 1.917 376 A HA -0.268 4.076 4.320 0.040 0.000 0.219 376 A C 2.140 179.570 177.584 -0.256 0.000 1.182 376 A CA 2.156 53.967 52.037 -0.378 0.000 0.633 376 A CB -0.818 18.011 19.000 -0.286 0.000 0.819 376 A HN 0.509 nan 8.150 nan 0.000 0.448 377 E N -0.326 119.777 120.200 -0.163 0.000 2.047 377 E HA -0.021 4.353 4.350 0.040 0.000 0.191 377 E C 2.085 178.631 176.600 -0.090 0.000 0.987 377 E CA 1.448 57.740 56.400 -0.180 0.000 0.799 377 E CB -0.819 28.660 29.700 -0.369 0.000 0.752 377 E HN 0.414 nan 8.360 nan 0.000 0.449 378 G N 0.210 109.042 108.800 0.054 0.000 2.422 378 G HA2 -0.281 3.703 3.960 0.040 0.000 0.218 378 G HA3 -0.281 3.703 3.960 0.040 0.000 0.218 378 G C 1.659 176.537 174.900 -0.035 0.000 1.146 378 G CA 0.744 45.913 45.100 0.116 0.000 0.769 378 G HN 0.176 nan 8.290 nan 0.000 0.547 379 R N -0.021 120.356 120.500 -0.203 0.000 2.115 379 R HA -0.022 4.342 4.340 0.040 0.000 0.230 379 R C 2.086 178.304 176.300 -0.137 0.000 1.111 379 R CA 1.216 57.179 56.100 -0.228 0.000 0.976 379 R CB -0.153 29.892 30.300 -0.425 0.000 0.870 379 R HN 0.218 nan 8.270 nan 0.000 0.445 380 D N 0.668 120.990 120.400 -0.131 0.000 2.117 380 D HA -0.101 4.563 4.640 0.040 0.000 0.198 380 D C 1.735 178.001 176.300 -0.057 0.000 0.982 380 D CA 0.966 54.910 54.000 -0.092 0.000 0.828 380 D CB -0.045 40.695 40.800 -0.100 0.000 0.967 380 D HN 0.125 nan 8.370 nan 0.000 0.464 381 L N 0.153 121.351 121.223 -0.042 0.000 2.362 381 L HA -0.043 4.321 4.340 0.040 0.000 0.219 381 L C 2.286 179.159 176.870 0.004 0.000 1.134 381 L CA 0.615 55.450 54.840 -0.008 0.000 0.807 381 L CB -0.124 41.951 42.059 0.027 0.000 0.927 381 L HN -0.046 nan 8.230 nan 0.000 0.447 382 R N -0.163 120.333 120.500 -0.005 0.000 2.092 382 R HA -0.077 4.287 4.340 0.040 0.000 0.231 382 R C 2.421 178.717 176.300 -0.006 0.000 1.119 382 R CA 1.140 57.240 56.100 -0.000 0.000 0.970 382 R CB -0.544 29.752 30.300 -0.007 0.000 0.864 382 R HN 0.417 nan 8.270 nan 0.000 0.440 383 G N 1.212 110.001 108.800 -0.018 0.000 2.421 383 G HA2 -0.245 3.739 3.960 0.040 0.000 0.216 383 G HA3 -0.245 3.739 3.960 0.040 0.000 0.216 383 G C 1.277 176.171 174.900 -0.010 0.000 1.171 383 G CA 0.277 45.367 45.100 -0.016 0.000 0.775 383 G HN 0.134 nan 8.290 nan 0.000 0.543 384 L N 0.808 122.025 121.223 -0.011 0.000 2.046 384 L HA 0.021 4.385 4.340 0.040 0.000 0.208 384 L C 2.972 179.843 176.870 0.003 0.000 1.077 384 L CA 1.268 56.105 54.840 -0.006 0.000 0.747 384 L CB -0.669 41.385 42.059 -0.008 0.000 0.896 384 L HN 0.095 nan 8.230 nan 0.000 0.432 385 V N -0.003 119.916 119.914 0.009 0.000 2.255 385 V HA -0.329 3.815 4.120 0.040 0.000 0.247 385 V C 2.806 178.907 176.094 0.011 0.000 1.051 385 V CA 1.709 64.018 62.300 0.016 0.000 1.018 385 V CB -1.285 30.552 31.823 0.024 0.000 0.641 385 V HN 0.610 nan 8.190 nan 0.000 0.445 386 A N -0.148 122.677 122.820 0.008 0.000 1.903 386 A HA -0.283 4.061 4.320 0.040 0.000 0.219 386 A C 2.291 179.878 177.584 0.005 0.000 1.191 386 A CA 2.509 54.550 52.037 0.006 0.000 0.638 386 A CB -0.624 18.378 19.000 0.003 0.000 0.823 386 A HN 0.579 nan 8.150 nan 0.000 0.451 387 I N 0.001 120.573 120.570 0.003 0.000 2.277 387 I HA -0.136 4.059 4.170 0.040 0.000 0.243 387 I C 2.172 178.291 176.117 0.003 0.000 1.094 387 I CA 2.136 63.437 61.300 0.002 0.000 1.393 387 I CB -0.067 37.932 38.000 -0.002 0.000 1.078 387 I HN 0.283 nan 8.210 nan 0.000 0.417 388 V N -0.257 119.660 119.914 0.005 0.000 2.825 388 V HA 0.502 4.647 4.120 0.040 0.000 0.246 388 V C 0.989 177.089 176.094 0.009 0.000 1.068 388 V CA 0.571 62.875 62.300 0.006 0.000 1.088 388 V CB -0.892 30.935 31.823 0.006 0.000 0.733 388 V HN 0.642 nan 8.190 nan 0.000 0.468 389 G N 0.588 109.394 108.800 0.011 0.000 2.742 389 G HA2 -0.117 3.867 3.960 0.040 0.000 0.686 389 G HA3 -0.117 3.867 3.960 0.040 0.000 0.686 389 G C -0.141 174.770 174.900 0.018 0.000 1.220 389 G CA 0.086 45.194 45.100 0.014 0.000 0.783 389 G HN 0.515 nan 8.290 nan 0.000 0.646 390 K N 0.595 121.008 120.400 0.021 0.000 2.059 390 K HA -0.182 4.162 4.320 0.040 0.000 0.212 390 K C 2.312 178.930 176.600 0.029 0.000 1.050 390 K CA 2.887 59.191 56.287 0.028 0.000 0.927 390 K CB -0.111 32.407 32.500 0.029 0.000 0.714 390 K HN 0.801 nan 8.250 nan 0.000 0.447 391 E N -1.045 119.169 120.200 0.024 0.000 2.481 391 E HA 0.025 4.399 4.350 0.040 0.000 0.195 391 E C 1.440 178.052 176.600 0.021 0.000 1.047 391 E CA 0.591 57.005 56.400 0.023 0.000 0.867 391 E CB 0.047 29.759 29.700 0.020 0.000 0.858 391 E HN 0.319 nan 8.360 nan 0.000 0.513 392 A N 0.963 123.794 122.820 0.019 0.000 2.209 392 A HA 0.111 4.456 4.320 0.040 0.000 0.212 392 A C 0.945 178.540 177.584 0.019 0.000 1.158 392 A CA 0.049 52.096 52.037 0.016 0.000 0.742 392 A CB -0.205 18.803 19.000 0.013 0.000 0.790 392 A HN 0.308 nan 8.150 nan 0.000 0.472 393 L N 0.030 121.268 121.223 0.025 0.000 2.350 393 L HA 0.373 4.738 4.340 0.040 0.000 0.275 393 L C 0.910 177.801 176.870 0.035 0.000 1.099 393 L CA 0.125 54.983 54.840 0.030 0.000 0.808 393 L CB 1.269 43.352 42.059 0.039 0.000 1.149 393 L HN 0.191 nan 8.230 nan 0.000 0.442 394 S N 2.293 118.014 115.700 0.036 0.000 2.569 394 S HA -0.003 4.491 4.470 0.040 0.000 0.274 394 S C 1.154 175.786 174.600 0.052 0.000 1.353 394 S CA -0.053 58.170 58.200 0.039 0.000 1.023 394 S CB 0.465 63.688 63.200 0.039 0.000 0.876 394 S HN 0.784 nan 8.310 nan 0.000 0.540 395 E N 1.728 121.955 120.200 0.046 0.000 2.072 395 E HA -0.103 4.271 4.350 0.040 0.000 0.191 395 E C 2.147 178.785 176.600 0.064 0.000 0.985 395 E CA 0.901 57.329 56.400 0.046 0.000 0.801 395 E CB -0.248 29.469 29.700 0.029 0.000 0.750 395 E HN 0.592 nan 8.360 nan 0.000 0.452 396 R N 1.311 121.860 120.500 0.082 0.000 2.070 396 R HA -0.121 4.244 4.340 0.040 0.000 0.233 396 R C 1.747 178.193 176.300 0.243 0.000 1.137 396 R CA 1.743 57.929 56.100 0.142 0.000 0.945 396 R CB -0.582 29.802 30.300 0.140 0.000 0.845 396 R HN 0.056 nan 8.270 nan 0.000 0.430 397 D N -1.037 119.470 120.400 0.178 0.000 2.149 397 D HA -0.119 4.545 4.640 0.040 0.000 0.198 397 D C 1.629 178.046 176.300 0.194 0.000 0.990 397 D CA 1.666 55.773 54.000 0.178 0.000 0.839 397 D CB -0.320 40.528 40.800 0.080 0.000 0.948 397 D HN 0.264 nan 8.370 nan 0.000 0.460 398 T N 0.534 115.173 114.554 0.142 0.000 2.788 398 T HA -0.095 4.279 4.350 0.040 0.000 0.268 398 T C 1.792 176.591 174.700 0.165 0.000 1.044 398 T CA 0.930 63.110 62.100 0.132 0.000 1.139 398 T CB 0.044 68.967 68.868 0.093 0.000 0.867 398 T HN 0.197 nan 8.240 nan 0.000 0.454 399 K N 0.057 120.536 120.400 0.132 0.000 2.155 399 K HA 0.021 4.366 4.320 0.040 0.000 0.203 399 K C 1.912 178.579 176.600 0.112 0.000 1.052 399 K CA 0.930 57.266 56.287 0.081 0.000 0.948 399 K CB -0.250 32.184 32.500 -0.110 0.000 0.728 399 K HN 0.309 nan 8.250 nan 0.000 0.448 400 F N 1.174 121.206 119.950 0.136 0.000 2.146 400 F HA -0.162 4.402 4.527 0.061 0.000 0.298 400 F C 2.236 178.154 175.800 0.197 0.000 1.096 400 F CA 0.810 58.899 58.000 0.149 0.000 1.275 400 F CB -0.421 38.610 39.000 0.052 0.000 1.008 400 F HN -0.068 nan 8.300 nan 0.000 0.480 401 L N 0.351 121.761 121.223 0.312 0.000 2.042 401 L HA -0.210 4.154 4.340 0.040 0.000 0.210 401 L C 2.048 179.032 176.870 0.189 0.000 1.076 401 L CA 1.903 56.868 54.840 0.208 0.000 0.749 401 L CB -0.623 41.523 42.059 0.144 0.000 0.893 401 L HN 0.129 nan 8.230 nan 0.000 0.432 402 E N -1.349 118.976 120.200 0.209 0.000 2.150 402 E HA -0.228 4.147 4.350 0.040 0.000 0.193 402 E C 1.932 178.583 176.600 0.086 0.000 0.985 402 E CA 1.272 57.759 56.400 0.145 0.000 0.814 402 E CB -0.228 29.627 29.700 0.258 0.000 0.752 402 E HN 0.601 nan 8.360 nan 0.000 0.466 403 F N 1.184 121.173 119.950 0.065 0.000 2.206 403 F HA -0.085 4.471 4.527 0.049 0.000 0.298 403 F C 2.152 178.034 175.800 0.137 0.000 1.090 403 F CA 1.159 59.187 58.000 0.046 0.000 1.323 403 F CB -0.143 38.867 39.000 0.017 0.000 1.028 403 F HN -0.047 nan 8.300 nan 0.000 0.492 404 A N -0.024 122.919 122.820 0.205 0.000 1.948 404 A HA -0.236 4.108 4.320 0.040 0.000 0.220 404 A C 2.045 179.726 177.584 0.163 0.000 1.177 404 A CA 2.172 54.356 52.037 0.246 0.000 0.636 404 A CB -0.985 18.136 19.000 0.202 0.000 0.815 404 A HN 0.477 nan 8.150 nan 0.000 0.449 405 D N -0.291 120.144 120.400 0.058 0.000 2.103 405 D HA -0.056 4.608 4.640 0.040 0.000 0.199 405 D C 1.986 178.246 176.300 -0.067 0.000 0.978 405 D CA 1.014 55.023 54.000 0.014 0.000 0.829 405 D CB -0.233 40.571 40.800 0.006 0.000 0.981 405 D HN 0.422 nan 8.370 nan 0.000 0.464 406 L N 0.075 121.201 121.223 -0.161 0.000 2.079 406 L HA -0.186 4.178 4.340 0.040 0.000 0.210 406 L C 2.394 179.123 176.870 -0.235 0.000 1.081 406 L CA 0.898 55.610 54.840 -0.212 0.000 0.752 406 L CB -0.376 41.519 42.059 -0.272 0.000 0.896 406 L HN 0.006 nan 8.230 nan 0.000 0.433 407 F N 0.515 120.151 119.950 -0.522 0.000 2.186 407 F HA -0.181 4.368 4.527 0.036 0.000 0.299 407 F C 2.373 177.990 175.800 -0.305 0.000 1.090 407 F CA 1.541 59.226 58.000 -0.525 0.000 1.307 407 F CB 0.049 38.573 39.000 -0.794 0.000 1.019 407 F HN 0.070 nan 8.300 nan 0.000 0.489 408 E N -0.719 119.414 120.200 -0.111 0.000 2.170 408 E HA -0.166 4.209 4.350 0.040 0.000 0.191 408 E C 1.318 177.844 176.600 -0.123 0.000 0.981 408 E CA 1.113 57.453 56.400 -0.099 0.000 0.830 408 E CB -0.180 29.560 29.700 0.066 0.000 0.775 408 E HN 0.419 nan 8.360 nan 0.000 0.470 409 D N 0.315 120.652 120.400 -0.105 0.000 2.289 409 D HA -0.043 4.621 4.640 0.040 0.000 0.207 409 D C 1.521 177.755 176.300 -0.109 0.000 0.966 409 D CA 0.938 54.886 54.000 -0.087 0.000 0.868 409 D CB 0.361 41.121 40.800 -0.066 0.000 0.943 409 D HN -0.056 nan 8.370 nan 0.000 0.514 410 K N -1.737 118.575 120.400 -0.146 0.000 2.504 410 K HA 0.093 4.437 4.320 0.040 0.000 0.203 410 K C 1.168 177.679 176.600 -0.149 0.000 1.350 410 K CA -0.159 56.055 56.287 -0.122 0.000 0.953 410 K CB 0.271 32.721 32.500 -0.083 0.000 1.243 410 K HN 0.060 nan 8.250 nan 0.000 0.534 411 F N 1.526 121.219 119.950 -0.428 0.000 2.374 411 F HA -0.027 4.527 4.527 0.045 0.000 0.291 411 F C 1.766 177.258 175.800 -0.514 0.000 1.084 411 F CA 0.536 58.227 58.000 -0.516 0.000 1.413 411 F CB 0.443 38.952 39.000 -0.818 0.000 1.099 411 F HN -0.311 nan 8.300 nan 0.000 0.534 412 V N 0.275 119.916 119.914 -0.455 0.000 2.300 412 V HA -0.045 4.099 4.120 0.040 0.000 0.241 412 V C 1.183 177.113 176.094 -0.273 0.000 1.034 412 V CA 0.643 62.715 62.300 -0.379 0.000 1.021 412 V CB -0.677 30.962 31.823 -0.305 0.000 0.662 412 V HN 0.032 nan 8.190 nan 0.000 0.458 413 R N 1.675 122.057 120.500 -0.196 0.000 2.504 413 R HA 0.045 4.409 4.340 0.040 0.000 0.291 413 R C -0.197 176.022 176.300 -0.134 0.000 0.974 413 R CA 0.632 56.663 56.100 -0.116 0.000 1.077 413 R CB -0.005 30.248 30.300 -0.078 0.000 0.926 413 R HN 0.560 nan 8.270 nan 0.000 0.407 414 Q N 2.650 122.406 119.800 -0.074 0.000 2.386 414 Q HA 0.278 4.643 4.340 0.040 0.000 0.274 414 Q C -1.089 174.949 176.000 0.063 0.000 1.011 414 Q CA -0.631 55.134 55.803 -0.064 0.000 0.867 414 Q CB 1.758 30.405 28.738 -0.151 0.000 1.409 414 Q HN 0.871 nan 8.270 nan 0.000 0.395 415 G N 2.094 110.915 108.800 0.034 0.000 2.432 415 G HA2 -0.002 3.983 3.960 0.040 0.000 0.239 415 G HA3 -0.002 3.983 3.960 0.040 0.000 0.239 415 G C 0.509 175.473 174.900 0.105 0.000 1.291 415 G CA 0.021 45.153 45.100 0.053 0.000 0.863 415 G HN 0.864 nan 8.290 nan 0.000 0.560 416 R N 1.652 122.183 120.500 0.052 0.000 2.133 416 R HA -0.131 4.233 4.340 0.040 0.000 0.247 416 R C 0.329 176.642 176.300 0.022 0.000 1.151 416 R CA 1.669 57.768 56.100 -0.003 0.000 0.971 416 R CB -0.018 30.156 30.300 -0.211 0.000 0.866 416 R HN 0.615 nan 8.270 nan 0.000 0.447 417 N N 0.979 119.674 118.700 -0.008 0.000 2.599 417 N HA 0.024 4.788 4.740 0.040 0.000 0.309 417 N C -1.355 174.141 175.510 -0.023 0.000 1.743 417 N CA -0.096 52.939 53.050 -0.024 0.000 0.918 417 N CB 1.147 39.609 38.487 -0.040 0.000 1.339 417 N HN 0.421 nan 8.380 nan 0.000 0.493 418 E N -0.007 120.184 120.200 -0.014 0.000 2.145 418 E HA 0.211 4.585 4.350 0.040 0.000 0.270 418 E C -1.047 175.527 176.600 -0.042 0.000 0.906 418 E CA -0.711 55.670 56.400 -0.031 0.000 0.761 418 E CB 1.180 30.859 29.700 -0.035 0.000 1.116 418 E HN 0.043 nan 8.360 nan 0.000 0.408 419 N N 4.269 122.941 118.700 -0.046 0.000 2.558 419 N HA 0.129 4.894 4.740 0.040 0.000 0.233 419 N C -0.804 174.672 175.510 -0.056 0.000 1.038 419 N CA -0.574 52.444 53.050 -0.053 0.000 0.934 419 N CB 0.466 38.923 38.487 -0.050 0.000 1.175 419 N HN 0.364 nan 8.380 nan 0.000 0.512 420 R N 1.746 122.203 120.500 -0.072 0.000 2.248 420 R HA 0.081 4.446 4.340 0.040 0.000 0.328 420 R C 0.543 176.814 176.300 -0.048 0.000 1.067 420 R CA -0.335 55.721 56.100 -0.074 0.000 0.924 420 R CB 0.743 30.970 30.300 -0.121 0.000 1.013 420 R HN 0.500 nan 8.270 nan 0.000 0.454 421 T N 0.328 114.864 114.554 -0.030 0.000 2.903 421 T HA -0.038 4.336 4.350 0.040 0.000 0.314 421 T C 1.424 176.121 174.700 -0.004 0.000 1.078 421 T CA -0.664 61.435 62.100 -0.002 0.000 1.114 421 T CB 0.588 69.457 68.868 0.001 0.000 0.987 421 T HN 0.477 nan 8.240 nan 0.000 0.548 422 I N 1.467 122.055 120.570 0.030 0.000 2.335 422 I HA -0.092 4.102 4.170 0.040 0.000 0.251 422 I C 2.043 178.106 176.117 -0.090 0.000 1.129 422 I CA 1.454 62.728 61.300 -0.044 0.000 1.402 422 I CB -0.821 37.113 38.000 -0.111 0.000 1.069 422 I HN 0.819 nan 8.210 nan 0.000 0.424 423 E N 0.389 120.562 120.200 -0.044 0.000 2.072 423 E HA -0.187 4.187 4.350 0.040 0.000 0.191 423 E C 1.890 178.486 176.600 -0.006 0.000 0.985 423 E CA 1.464 57.850 56.400 -0.024 0.000 0.801 423 E CB -0.420 29.282 29.700 0.002 0.000 0.750 423 E HN 0.487 nan 8.360 nan 0.000 0.452 424 D N 0.173 120.565 120.400 -0.013 0.000 2.104 424 D HA -0.130 4.534 4.640 0.040 0.000 0.194 424 D C 1.901 178.191 176.300 -0.016 0.000 0.994 424 D CA 1.612 55.604 54.000 -0.014 0.000 0.830 424 D CB -0.603 40.177 40.800 -0.034 0.000 0.959 424 D HN 0.146 nan 8.370 nan 0.000 0.452 425 T N 1.254 115.782 114.554 -0.044 0.000 2.684 425 T HA -0.080 4.295 4.350 0.040 0.000 0.267 425 T C 2.208 176.964 174.700 0.092 0.000 1.036 425 T CA 0.643 62.723 62.100 -0.034 0.000 1.148 425 T CB -0.267 68.554 68.868 -0.079 0.000 0.863 425 T HN 0.117 nan 8.240 nan 0.000 0.436 426 L N 0.527 121.748 121.223 -0.003 0.000 2.156 426 L HA -0.016 4.348 4.340 0.040 0.000 0.208 426 L C 2.835 179.773 176.870 0.113 0.000 1.095 426 L CA 0.903 55.733 54.840 -0.017 0.000 0.770 426 L CB -0.387 41.607 42.059 -0.107 0.000 0.914 426 L HN 0.113 nan 8.230 nan 0.000 0.439 427 E N 0.459 120.737 120.200 0.130 0.000 2.106 427 E HA -0.179 4.195 4.350 0.040 0.000 0.192 427 E C 2.145 178.844 176.600 0.165 0.000 0.984 427 E CA 1.268 57.777 56.400 0.181 0.000 0.806 427 E CB -0.155 29.615 29.700 0.118 0.000 0.750 427 E HN 0.637 nan 8.360 nan 0.000 0.458 428 I N -1.985 118.661 120.570 0.127 0.000 2.546 428 I HA -0.002 4.193 4.170 0.040 0.000 0.255 428 I C 2.015 178.224 176.117 0.154 0.000 1.163 428 I CA 1.411 62.787 61.300 0.128 0.000 1.457 428 I CB -0.564 37.490 38.000 0.089 0.000 1.092 428 I HN -0.068 nan 8.210 nan 0.000 0.434 429 G N 1.399 110.286 108.800 0.145 0.000 2.587 429 G HA2 -0.302 3.683 3.960 0.040 0.000 0.217 429 G HA3 -0.302 3.683 3.960 0.040 0.000 0.217 429 G C 1.210 176.091 174.900 -0.030 0.000 1.240 429 G CA 1.132 46.206 45.100 -0.042 0.000 0.794 429 G HN 0.630 nan 8.290 nan 0.000 0.580 430 W N 0.681 121.965 121.300 -0.027 0.000 2.290 430 W HA -0.168 4.495 4.660 0.004 0.000 0.311 430 W C 3.107 179.580 176.519 -0.076 0.000 1.238 430 W CA 1.242 58.539 57.345 -0.080 0.000 1.255 430 W CB -0.228 29.187 29.460 -0.074 0.000 1.145 430 W HN 0.208 nan 8.180 nan 0.000 0.506 431 Q N 0.229 120.151 119.800 0.204 0.000 2.014 431 Q HA -0.235 4.130 4.340 0.040 0.000 0.207 431 Q C 2.179 178.256 176.000 0.129 0.000 0.993 431 Q CA 2.472 58.355 55.803 0.133 0.000 0.850 431 Q CB -1.120 27.681 28.738 0.105 0.000 0.916 431 Q HN 0.615 nan 8.270 nan 0.000 0.417 432 I N -2.831 117.819 120.570 0.133 0.000 2.493 432 I HA -0.141 4.054 4.170 0.040 0.000 0.254 432 I C 1.707 178.028 176.117 0.339 0.000 1.160 432 I CA 0.936 62.343 61.300 0.179 0.000 1.445 432 I CB -0.306 37.736 38.000 0.070 0.000 1.086 432 I HN 0.087 nan 8.210 nan 0.000 0.433 433 L N 1.832 123.193 121.223 0.230 0.000 2.046 433 L HA -0.186 4.179 4.340 0.040 0.000 0.208 433 L C 3.042 179.954 176.870 0.069 0.000 1.077 433 L CA 2.154 57.047 54.840 0.089 0.000 0.747 433 L CB -1.173 40.843 42.059 -0.072 0.000 0.896 433 L HN 0.531 nan 8.230 nan 0.000 0.432 434 T N -3.464 111.134 114.554 0.073 0.000 2.714 434 T HA -0.383 3.991 4.350 0.040 0.000 0.268 434 T C 1.705 176.506 174.700 0.168 0.000 1.036 434 T CA 2.033 64.204 62.100 0.118 0.000 1.148 434 T CB -0.765 68.183 68.868 0.134 0.000 0.856 434 T HN 0.460 nan 8.240 nan 0.000 0.462 435 H N 0.534 119.654 119.070 0.083 0.000 2.543 435 H HA 0.304 4.892 4.556 0.053 0.000 0.286 435 H C 0.566 175.879 175.328 -0.025 0.000 1.037 435 H CA 0.458 56.544 56.048 0.063 0.000 1.250 435 H CB -0.383 29.449 29.762 0.118 0.000 1.373 435 H HN 0.387 nan 8.280 nan 0.000 0.580 436 L N 1.599 122.787 121.223 -0.059 0.000 2.357 436 L HA 0.301 4.665 4.340 0.040 0.000 0.273 436 L C -2.026 174.771 176.870 -0.122 0.000 1.080 436 L CA -2.340 52.344 54.840 -0.259 0.000 0.803 436 L CB 1.250 43.027 42.059 -0.469 0.000 1.174 436 L HN 0.081 nan 8.230 nan 0.000 0.443 437 P HA 0.027 nan 4.420 nan 0.000 0.264 437 P C 0.412 177.725 177.300 0.021 0.000 1.229 437 P CA 0.081 63.161 63.100 -0.033 0.000 0.780 437 P CB 0.586 32.275 31.700 -0.019 0.000 0.808 438 E N 3.662 123.902 120.200 0.067 0.000 2.217 438 E HA -0.337 4.037 4.350 0.040 0.000 0.219 438 E C 1.135 177.789 176.600 0.089 0.000 1.070 438 E CA 1.829 58.294 56.400 0.107 0.000 0.889 438 E CB -0.079 29.644 29.700 0.039 0.000 0.768 438 E HN 0.537 nan 8.360 nan 0.000 0.465 439 N N -0.100 118.634 118.700 0.057 0.000 2.421 439 N HA -0.091 4.674 4.740 0.040 0.000 0.201 439 N C 0.464 176.015 175.510 0.068 0.000 1.198 439 N CA 0.382 53.465 53.050 0.056 0.000 0.838 439 N CB 0.482 38.991 38.487 0.037 0.000 1.011 439 N HN 0.188 nan 8.380 nan 0.000 0.463 440 Q N 0.384 120.231 119.800 0.078 0.000 2.194 440 Q HA 0.307 4.672 4.340 0.040 0.000 0.214 440 Q C 0.175 176.241 176.000 0.110 0.000 0.838 440 Q CA -0.034 55.837 55.803 0.113 0.000 0.972 440 Q CB 0.746 29.574 28.738 0.150 0.000 1.131 440 Q HN 0.436 nan 8.270 nan 0.000 0.498 441 L N 0.593 121.871 121.223 0.091 0.000 2.512 441 L HA 0.315 4.679 4.340 0.040 0.000 0.247 441 L C 1.511 178.435 176.870 0.089 0.000 1.204 441 L CA -0.421 54.470 54.840 0.086 0.000 1.153 441 L CB 0.140 42.273 42.059 0.124 0.000 1.415 441 L HN 0.098 nan 8.230 nan 0.000 0.406 442 G N 1.109 109.953 108.800 0.073 0.000 2.446 442 G HA2 -0.214 3.770 3.960 0.040 0.000 0.217 442 G HA3 -0.214 3.770 3.960 0.040 0.000 0.217 442 G C 1.624 176.561 174.900 0.063 0.000 1.168 442 G CA 0.294 45.430 45.100 0.061 0.000 0.771 442 G HN 0.419 nan 8.290 nan 0.000 0.551 443 R N 0.078 120.609 120.500 0.053 0.000 2.316 443 R HA 0.131 4.496 4.340 0.040 0.000 0.202 443 R C 0.388 176.735 176.300 0.077 0.000 1.029 443 R CA 0.208 56.336 56.100 0.046 0.000 1.018 443 R CB -0.336 29.976 30.300 0.019 0.000 0.888 443 R HN 0.390 nan 8.270 nan 0.000 0.471 444 I N 1.430 122.070 120.570 0.117 0.000 2.355 444 I HA 0.100 4.295 4.170 0.040 0.000 0.288 444 I C -0.131 176.129 176.117 0.239 0.000 0.999 444 I CA -1.093 60.336 61.300 0.215 0.000 1.163 444 I CB 1.625 39.782 38.000 0.261 0.000 1.316 444 I HN -0.229 nan 8.210 nan 0.000 0.454 445 D N 5.011 125.562 120.400 0.252 0.000 2.443 445 D HA -0.027 4.637 4.640 0.040 0.000 0.239 445 D C 1.246 177.608 176.300 0.103 0.000 1.136 445 D CA 0.427 54.502 54.000 0.125 0.000 0.879 445 D CB 0.800 41.620 40.800 0.033 0.000 1.195 445 D HN 0.393 nan 8.370 nan 0.000 0.443 446 N N 2.765 121.502 118.700 0.061 0.000 2.247 446 N HA -0.246 4.519 4.740 0.040 0.000 0.189 446 N C 1.432 176.959 175.510 0.029 0.000 1.009 446 N CA 0.968 54.059 53.050 0.069 0.000 0.872 446 N CB -0.064 38.446 38.487 0.037 0.000 0.980 446 N HN 0.466 nan 8.380 nan 0.000 0.436 447 K N 1.106 121.442 120.400 -0.107 0.000 2.103 447 K HA -0.154 4.190 4.320 0.040 0.000 0.207 447 K C 1.574 178.113 176.600 -0.102 0.000 1.048 447 K CA 1.447 57.614 56.287 -0.200 0.000 0.930 447 K CB -0.509 31.752 32.500 -0.399 0.000 0.716 447 K HN 0.353 nan 8.250 nan 0.000 0.444 448 Y N -0.267 120.172 120.300 0.231 0.000 2.365 448 Y HA 0.141 4.710 4.550 0.033 0.000 0.293 448 Y C 1.981 178.041 175.900 0.267 0.000 1.119 448 Y CA 0.326 58.662 58.100 0.394 0.000 1.203 448 Y CB -0.024 38.754 38.460 0.530 0.000 1.026 448 Y HN -0.070 nan 8.280 nan 0.000 0.549 449 I N -0.023 120.774 120.570 0.378 0.000 2.133 449 I HA -0.298 3.896 4.170 0.040 0.000 0.238 449 I C 2.169 178.319 176.117 0.055 0.000 1.074 449 I CA 1.328 62.779 61.300 0.252 0.000 1.342 449 I CB -0.359 37.844 38.000 0.337 0.000 1.053 449 I HN 0.117 nan 8.210 nan 0.000 0.404 450 Q N 0.433 120.334 119.800 0.169 0.000 2.234 450 Q HA -0.227 4.137 4.340 0.040 0.000 0.206 450 Q C 2.055 178.068 176.000 0.022 0.000 0.980 450 Q CA 1.586 57.519 55.803 0.216 0.000 0.869 450 Q CB -0.154 28.646 28.738 0.104 0.000 0.912 450 Q HN 0.369 nan 8.270 nan 0.000 0.436 451 K N -1.822 118.501 120.400 -0.128 0.000 2.214 451 K HA 0.012 4.356 4.320 0.040 0.000 0.201 451 K C 1.073 177.335 176.600 -0.562 0.000 1.049 451 K CA 0.529 56.610 56.287 -0.343 0.000 0.978 451 K CB 0.205 32.446 32.500 -0.431 0.000 0.842 451 K HN 0.179 nan 8.250 nan 0.000 0.474 452 Y N -0.687 119.338 120.300 -0.458 0.000 2.522 452 Y HA 0.103 4.672 4.550 0.032 0.000 0.277 452 Y C 0.857 176.072 175.900 -1.143 0.000 1.104 452 Y CA -0.255 57.335 58.100 -0.849 0.000 1.260 452 Y CB 0.037 37.803 38.460 -1.157 0.000 1.151 452 Y HN 0.075 nan 8.280 nan 0.000 0.539 453 H N 3.572 121.957 119.070 -1.142 0.000 3.125 453 H HA -0.042 4.554 4.556 0.067 0.000 0.310 453 H C -1.909 173.116 175.328 -0.504 0.000 0.980 453 H CA -1.122 54.465 56.048 -0.768 0.000 1.422 453 H CB 1.292 30.703 29.762 -0.586 0.000 1.432 453 H HN 0.098 nan 8.280 nan 0.000 0.577 454 P HA -0.107 nan 4.420 nan 0.000 0.217 454 P C 1.173 178.528 177.300 0.092 0.000 1.150 454 P CA 1.910 65.013 63.100 0.006 0.000 0.832 454 P CB 0.018 31.740 31.700 0.037 0.000 0.787 455 A N 0.052 123.043 122.820 0.285 0.000 2.084 455 A HA -0.170 4.174 4.320 0.040 0.000 0.221 455 A C 0.762 178.451 177.584 0.176 0.000 1.161 455 A CA 1.380 53.525 52.037 0.180 0.000 0.653 455 A CB -1.248 17.828 19.000 0.126 0.000 0.802 455 A HN 0.401 nan 8.150 nan 0.000 0.457 456 H N -1.815 117.258 119.070 0.005 0.000 2.852 456 H HA 0.450 4.999 4.556 -0.012 0.000 0.274 456 H C -0.519 174.774 175.328 -0.059 0.000 1.321 456 H CA -1.056 54.967 56.048 -0.042 0.000 1.582 456 H CB -0.138 29.580 29.762 -0.074 0.000 1.699 456 H HN 0.067 nan 8.280 nan 0.000 0.546 457 R N 0.000 120.486 120.500 -0.024 0.000 2.786 457 R HA 0.000 4.364 4.340 0.040 0.000 0.208 457 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 457 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535