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 1fea_1_C DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPAYFYEKG KRVEKID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 R N 0.883 121.370 120.500 -0.021 0.000 2.500 2 R HA 0.622 4.968 4.340 0.010 0.000 0.275 2 R C 1.476 177.769 176.300 -0.013 0.000 1.051 2 R CA -0.197 55.899 56.100 -0.007 0.000 1.088 2 R CB 0.456 30.770 30.300 0.023 0.000 1.063 2 R HN 0.823 nan 8.270 nan 0.000 0.511 3 A N 1.974 124.772 122.820 -0.038 0.000 2.032 3 A HA -0.154 4.172 4.320 0.010 0.000 0.221 3 A C 0.038 177.383 177.584 -0.398 0.000 1.165 3 A CA 1.421 53.343 52.037 -0.192 0.000 0.645 3 A CB -0.243 18.634 19.000 -0.206 0.000 0.807 3 A HN 0.598 nan 8.150 nan 0.000 0.453 4 Y N -2.205 118.127 120.300 0.054 0.000 2.545 4 Y HA 0.355 4.911 4.550 0.010 0.000 0.348 4 Y C 0.581 176.551 175.900 0.116 0.000 1.002 4 Y CA -1.086 57.061 58.100 0.078 0.000 1.039 4 Y CB 1.453 39.956 38.460 0.072 0.000 1.271 4 Y HN 0.052 nan 8.280 nan 0.000 0.467 5 D N 0.785 121.382 120.400 0.330 0.000 2.162 5 D HA 0.037 4.683 4.640 0.010 0.000 0.205 5 D C -0.429 176.171 176.300 0.500 0.000 0.964 5 D CA 1.284 55.508 54.000 0.372 0.000 0.847 5 D CB 0.684 41.701 40.800 0.362 0.000 0.988 5 D HN 0.263 nan 8.370 nan 0.000 0.480 6 L N 0.407 121.878 121.223 0.413 0.000 2.482 6 L HA 0.381 4.727 4.340 0.010 0.000 0.263 6 L C -1.680 175.309 176.870 0.197 0.000 0.957 6 L CA -0.626 54.455 54.840 0.403 0.000 0.836 6 L CB 2.545 44.869 42.059 0.440 0.000 1.324 6 L HN -0.356 nan 8.230 nan 0.000 0.406 7 V N 5.424 125.411 119.914 0.123 0.000 2.409 7 V HA 0.585 4.711 4.120 0.010 0.000 0.291 7 V C -0.647 175.451 176.094 0.007 0.000 1.020 7 V CA -0.495 61.779 62.300 -0.044 0.000 0.848 7 V CB 2.112 33.843 31.823 -0.155 0.000 0.990 7 V HN 0.566 nan 8.190 nan 0.000 0.430 8 V N 7.223 127.137 119.914 -0.001 0.000 2.394 8 V HA 0.479 4.605 4.120 0.010 0.000 0.282 8 V C 0.020 176.104 176.094 -0.017 0.000 1.031 8 V CA -0.439 61.862 62.300 0.002 0.000 0.881 8 V CB 1.625 33.466 31.823 0.028 0.000 0.982 8 V HN 0.653 nan 8.190 nan 0.000 0.451 9 I N 4.602 125.155 120.570 -0.029 0.000 2.310 9 I HA 0.677 4.853 4.170 0.010 0.000 0.287 9 I C 0.687 176.785 176.117 -0.031 0.000 1.073 9 I CA -0.069 61.206 61.300 -0.042 0.000 1.216 9 I CB 0.978 38.950 38.000 -0.047 0.000 1.415 9 I HN 0.893 nan 8.210 nan 0.000 0.480 10 G N 4.360 113.151 108.800 -0.016 0.000 3.071 10 G HA2 0.124 4.090 3.960 0.010 0.000 0.620 10 G HA3 0.124 4.090 3.960 0.010 0.000 0.620 10 G C -0.214 174.707 174.900 0.036 0.000 1.204 10 G CA -0.428 44.671 45.100 -0.000 0.000 1.200 10 G HN 0.781 nan 8.290 nan 0.000 0.530 11 A N 1.491 124.355 122.820 0.074 0.000 3.019 11 A HA 0.704 5.030 4.320 0.010 0.000 0.262 11 A C 1.482 179.057 177.584 -0.015 0.000 1.509 11 A CA 1.232 53.318 52.037 0.081 0.000 1.159 11 A CB -0.376 18.733 19.000 0.183 0.000 1.042 11 A HN 1.850 nan 8.150 nan 0.000 0.641 12 G N -0.682 108.114 108.800 -0.007 0.000 2.630 12 G HA2 0.336 4.302 3.960 0.010 0.000 0.223 12 G HA3 0.336 4.302 3.960 0.010 0.000 0.223 12 G C 1.193 176.078 174.900 -0.025 0.000 1.434 12 G CA 0.545 45.633 45.100 -0.019 0.000 1.057 12 G HN 0.282 nan 8.290 nan 0.000 0.570 13 S N -0.216 115.484 115.700 0.000 0.000 2.353 13 S HA -0.125 4.351 4.470 0.010 0.000 0.222 13 S C 2.441 177.048 174.600 0.011 0.000 1.035 13 S CA 1.834 60.039 58.200 0.007 0.000 1.025 13 S CB -0.767 62.447 63.200 0.023 0.000 0.902 13 S HN 0.744 nan 8.310 nan 0.000 0.440 14 G N 0.834 109.644 108.800 0.016 0.000 2.404 14 G HA2 0.032 3.998 3.960 0.010 0.000 0.214 14 G HA3 0.032 3.998 3.960 0.010 0.000 0.214 14 G C 1.490 176.394 174.900 0.006 0.000 1.189 14 G CA 0.836 45.945 45.100 0.014 0.000 0.789 14 G HN 0.565 nan 8.290 nan 0.000 0.533 15 G N 0.749 109.549 108.800 -0.001 0.000 2.469 15 G HA2 -0.179 3.787 3.960 0.010 0.000 0.219 15 G HA3 -0.179 3.787 3.960 0.010 0.000 0.219 15 G C 1.688 176.609 174.900 0.036 0.000 1.150 15 G CA 0.943 46.046 45.100 0.005 0.000 0.763 15 G HN 0.331 nan 8.290 nan 0.000 0.561 16 L N 0.377 121.613 121.223 0.023 0.000 2.291 16 L HA 0.138 4.484 4.340 0.010 0.000 0.214 16 L C 2.515 179.424 176.870 0.065 0.000 1.120 16 L CA 1.536 56.389 54.840 0.022 0.000 0.799 16 L CB -0.229 41.783 42.059 -0.078 0.000 0.925 16 L HN 0.305 nan 8.230 nan 0.000 0.446 17 E N -0.275 119.961 120.200 0.060 0.000 2.028 17 E HA -0.114 4.242 4.350 0.010 0.000 0.190 17 E C 2.210 178.898 176.600 0.146 0.000 0.984 17 E CA 1.486 57.943 56.400 0.094 0.000 0.800 17 E CB -0.284 29.454 29.700 0.064 0.000 0.758 17 E HN 0.328 nan 8.360 nan 0.000 0.448 18 A N 0.521 123.409 122.820 0.113 0.000 1.865 18 A HA -0.073 4.253 4.320 0.010 0.000 0.217 18 A C 2.496 180.157 177.584 0.128 0.000 1.191 18 A CA 2.174 54.298 52.037 0.145 0.000 0.623 18 A CB -1.577 17.466 19.000 0.072 0.000 0.826 18 A HN 0.425 nan 8.150 nan 0.000 0.444 19 G N -1.736 107.125 108.800 0.101 0.000 2.514 19 G HA2 -0.330 3.636 3.960 0.010 0.000 0.217 19 G HA3 -0.330 3.636 3.960 0.010 0.000 0.217 19 G C 1.428 176.359 174.900 0.051 0.000 1.198 19 G CA 1.148 46.295 45.100 0.078 0.000 0.780 19 G HN 0.680 nan 8.290 nan 0.000 0.565 20 W N 1.852 123.097 121.300 -0.092 0.000 2.342 20 W HA -0.102 4.563 4.660 0.007 0.000 0.297 20 W C 2.438 178.899 176.519 -0.098 0.000 1.213 20 W CA 1.493 58.766 57.345 -0.121 0.000 1.251 20 W CB -0.015 29.369 29.460 -0.127 0.000 1.136 20 W HN 0.123 nan 8.180 nan 0.000 0.526 21 N N 0.301 119.093 118.700 0.153 0.000 2.051 21 N HA -0.159 4.587 4.740 0.010 0.000 0.192 21 N C 1.905 177.284 175.510 -0.218 0.000 1.049 21 N CA 2.376 55.426 53.050 -0.001 0.000 0.845 21 N CB -1.386 37.183 38.487 0.136 0.000 1.031 21 N HN 0.167 nan 8.380 nan 0.000 0.425 22 A N 0.955 123.712 122.820 -0.105 0.000 1.903 22 A HA -0.170 4.156 4.320 0.010 0.000 0.219 22 A C 2.329 179.752 177.584 -0.268 0.000 1.191 22 A CA 2.647 54.569 52.037 -0.193 0.000 0.638 22 A CB -1.075 17.651 19.000 -0.457 0.000 0.823 22 A HN 0.400 nan 8.150 nan 0.000 0.451 23 A N -1.295 121.359 122.820 -0.278 0.000 1.840 23 A HA -0.037 4.289 4.320 0.010 0.000 0.214 23 A C 2.541 179.888 177.584 -0.395 0.000 1.198 23 A CA 2.199 54.071 52.037 -0.275 0.000 0.608 23 A CB -1.100 17.763 19.000 -0.228 0.000 0.839 23 A HN 0.683 nan 8.150 nan 0.000 0.443 24 S N -1.130 114.172 115.700 -0.664 0.000 2.383 24 S HA -0.072 4.404 4.470 0.010 0.000 0.227 24 S C 1.808 176.042 174.600 -0.611 0.000 1.026 24 S CA 1.432 59.133 58.200 -0.830 0.000 0.981 24 S CB -0.292 61.837 63.200 -1.785 0.000 0.818 24 S HN 0.236 nan 8.310 nan 0.000 0.472 25 L N 0.938 121.780 121.223 -0.635 0.000 2.202 25 L HA 0.225 4.571 4.340 0.010 0.000 0.205 25 L C 1.516 178.018 176.870 -0.614 0.000 1.083 25 L CA 1.501 55.961 54.840 -0.633 0.000 0.790 25 L CB -1.043 40.531 42.059 -0.808 0.000 0.942 25 L HN 0.457 nan 8.230 nan 0.000 0.452 26 H N -0.646 118.327 119.070 -0.161 0.000 2.592 26 H HA 0.220 4.781 4.556 0.008 0.000 0.279 26 H C 0.132 175.397 175.328 -0.106 0.000 1.089 26 H CA -0.347 55.637 56.048 -0.106 0.000 1.150 26 H CB 0.218 29.927 29.762 -0.089 0.000 1.575 26 H HN 0.049 nan 8.280 nan 0.000 0.547 27 K N 1.569 121.919 120.400 -0.084 0.000 3.311 27 K HA -0.179 4.147 4.320 0.010 0.000 0.270 27 K C -0.199 176.384 176.600 -0.028 0.000 0.927 27 K CA 0.485 56.732 56.287 -0.067 0.000 0.706 27 K CB -0.605 31.871 32.500 -0.039 0.000 1.418 27 K HN 0.119 nan 8.250 nan 0.000 0.459 28 K N 0.878 121.240 120.400 -0.063 0.000 2.098 28 K HA 0.349 4.675 4.320 0.010 0.000 0.258 28 K C 0.059 176.653 176.600 -0.010 0.000 0.973 28 K CA -1.045 55.214 56.287 -0.048 0.000 0.898 28 K CB 1.259 33.616 32.500 -0.238 0.000 1.057 28 K HN -0.013 nan 8.250 nan 0.000 0.447 29 R N 1.098 121.638 120.500 0.068 0.000 2.210 29 R HA 0.281 4.627 4.340 0.010 0.000 0.338 29 R C -1.039 175.415 176.300 0.257 0.000 1.062 29 R CA -0.241 55.947 56.100 0.147 0.000 0.902 29 R CB 0.116 30.478 30.300 0.103 0.000 1.050 29 R HN 0.264 nan 8.270 nan 0.000 0.461 30 V N 3.194 123.247 119.914 0.232 0.000 2.531 30 V HA 0.712 4.839 4.120 0.010 0.000 0.301 30 V C -0.493 175.726 176.094 0.210 0.000 1.034 30 V CA -1.089 61.323 62.300 0.187 0.000 0.865 30 V CB 1.901 33.772 31.823 0.081 0.000 0.995 30 V HN 0.836 nan 8.190 nan 0.000 0.424 31 A N 4.674 127.514 122.820 0.032 0.000 2.303 31 A HA 0.855 5.181 4.320 0.010 0.000 0.320 31 A C -0.701 176.926 177.584 0.071 0.000 1.192 31 A CA -0.504 51.533 52.037 -0.000 0.000 0.821 31 A CB 1.257 19.818 19.000 -0.732 0.000 1.188 31 A HN 0.679 nan 8.150 nan 0.000 0.492 32 V N 3.804 123.882 119.914 0.272 0.000 2.483 32 V HA 0.459 4.585 4.120 0.010 0.000 0.295 32 V C -0.181 175.979 176.094 0.110 0.000 1.035 32 V CA -0.278 62.161 62.300 0.233 0.000 0.896 32 V CB 1.469 33.559 31.823 0.445 0.000 0.986 32 V HN 0.755 nan 8.190 nan 0.000 0.447 33 I N 3.839 124.406 120.570 -0.005 0.000 2.406 33 I HA 0.540 4.716 4.170 0.010 0.000 0.290 33 I C -0.695 175.362 176.117 -0.100 0.000 0.999 33 I CA -0.132 61.069 61.300 -0.165 0.000 1.124 33 I CB 1.754 39.659 38.000 -0.158 0.000 1.289 33 I HN 0.589 nan 8.210 nan 0.000 0.441 34 D N 4.059 124.359 120.400 -0.165 0.000 2.661 34 D HA 0.262 4.908 4.640 0.010 0.000 0.228 34 D C 0.439 176.680 176.300 -0.098 0.000 1.183 34 D CA -0.536 53.472 54.000 0.014 0.000 0.844 34 D CB 2.715 43.708 40.800 0.321 0.000 1.555 34 D HN 0.166 nan 8.370 nan 0.000 0.453 35 L N 0.985 122.072 121.223 -0.228 0.000 2.042 35 L HA -0.101 4.245 4.340 0.010 0.000 0.210 35 L C 1.127 177.954 176.870 -0.071 0.000 1.076 35 L CA 1.811 56.417 54.840 -0.390 0.000 0.749 35 L CB -0.561 41.082 42.059 -0.693 0.000 0.893 35 L HN 0.555 nan 8.230 nan 0.000 0.432 36 Q N -2.144 117.712 119.800 0.092 0.000 2.575 36 Q HA 0.301 4.648 4.340 0.010 0.000 0.290 36 Q C -0.513 175.563 176.000 0.127 0.000 0.963 36 Q CA -0.786 55.113 55.803 0.160 0.000 0.783 36 Q CB 1.024 29.853 28.738 0.151 0.000 1.467 36 Q HN 0.082 nan 8.270 nan 0.000 0.402 37 K N -0.226 120.221 120.400 0.078 0.000 2.374 37 K HA 0.247 4.573 4.320 0.010 0.000 0.196 37 K C -0.500 176.036 176.600 -0.106 0.000 1.023 37 K CA 0.113 56.335 56.287 -0.108 0.000 1.103 37 K CB 0.254 32.628 32.500 -0.211 0.000 0.848 37 K HN 0.503 nan 8.250 nan 0.000 0.528 38 H N 1.006 120.045 119.070 -0.051 0.000 2.679 38 H HA 0.175 4.738 4.556 0.011 0.000 0.360 38 H C -0.454 174.827 175.328 -0.078 0.000 1.105 38 H CA -0.840 55.164 56.048 -0.073 0.000 1.196 38 H CB 1.104 30.785 29.762 -0.134 0.000 1.636 38 H HN 0.245 nan 8.280 nan 0.000 0.531 39 H N 1.481 120.604 119.070 0.088 0.000 2.935 39 H HA 0.421 4.983 4.556 0.010 0.000 0.376 39 H C 0.811 176.192 175.328 0.087 0.000 1.307 39 H CA 0.149 56.265 56.048 0.113 0.000 1.442 39 H CB 0.205 30.055 29.762 0.146 0.000 1.427 39 H HN 0.949 nan 8.280 nan 0.000 0.615 40 G N -0.496 108.422 108.800 0.196 0.000 2.541 40 G HA2 -0.065 3.901 3.960 0.010 0.000 0.686 40 G HA3 -0.065 3.901 3.960 0.010 0.000 0.686 40 G C -3.062 171.471 174.900 -0.611 0.000 1.286 40 G CA -0.788 44.122 45.100 -0.318 0.000 0.894 40 G HN 0.770 nan 8.290 nan 0.000 0.575 41 P HA 0.242 nan 4.420 nan 0.000 0.269 41 P C -1.515 175.465 177.300 -0.532 0.000 1.209 41 P CA -0.682 61.857 63.100 -0.935 0.000 0.776 41 P CB 0.744 32.062 31.700 -0.637 0.000 0.876 42 P HA 0.126 nan 4.420 nan 0.000 0.272 42 P C 0.412 177.339 177.300 -0.622 0.000 1.276 42 P CA 0.782 63.513 63.100 -0.614 0.000 0.871 42 P CB 0.331 31.778 31.700 -0.423 0.000 1.313 43 H N -2.369 116.593 119.070 -0.181 0.000 2.553 43 H HA 0.083 4.645 4.556 0.010 0.000 0.265 43 H C 0.468 175.980 175.328 0.306 0.000 0.964 43 H CA 0.339 56.447 56.048 0.099 0.000 1.156 43 H CB -0.141 29.659 29.762 0.062 0.000 1.411 43 H HN -0.103 nan 8.280 nan 0.000 0.558 44 Y N -1.011 119.433 120.300 0.241 0.000 2.723 44 Y HA -0.439 4.117 4.550 0.010 0.000 0.485 44 Y C 1.548 177.606 175.900 0.262 0.000 1.075 44 Y CA 0.534 58.784 58.100 0.250 0.000 3.005 44 Y CB -1.723 36.911 38.460 0.291 0.000 0.954 44 Y HN 0.334 nan 8.280 nan 0.000 0.570 45 A N 1.209 124.300 122.820 0.452 0.000 2.296 45 A HA 0.831 5.157 4.320 0.010 0.000 0.264 45 A C 0.602 178.306 177.584 0.200 0.000 1.097 45 A CA 0.827 53.038 52.037 0.291 0.000 0.811 45 A CB 0.693 19.866 19.000 0.289 0.000 1.072 45 A HN 1.540 nan 8.150 nan 0.000 0.495 46 A N -1.021 121.869 122.820 0.118 0.000 3.269 46 A HA 0.507 4.833 4.320 0.010 0.000 0.296 46 A C -0.719 176.856 177.584 -0.016 0.000 1.061 46 A CA -0.590 51.484 52.037 0.061 0.000 0.577 46 A CB -0.423 18.615 19.000 0.062 0.000 1.557 46 A HN 1.178 nan 8.150 nan 0.000 0.712 47 L N 1.060 122.216 121.223 -0.111 0.000 2.780 47 L HA 0.290 4.636 4.340 0.010 0.000 0.275 47 L C 1.341 178.045 176.870 -0.276 0.000 1.153 47 L CA 2.072 56.753 54.840 -0.265 0.000 0.993 47 L CB -0.223 41.600 42.059 -0.392 0.000 1.319 47 L HN 1.811 nan 8.230 nan 0.000 0.479 48 G N 1.920 110.492 108.800 -0.379 0.000 2.284 48 G HA2 -0.013 3.953 3.960 0.010 0.000 0.201 48 G HA3 -0.013 3.953 3.960 0.010 0.000 0.201 48 G C 0.516 175.326 174.900 -0.151 0.000 0.998 48 G CA -0.328 44.509 45.100 -0.438 0.000 0.651 48 G HN 1.489 nan 8.290 nan 0.000 0.489 49 G N -1.464 107.295 108.800 -0.067 0.000 2.710 49 G HA2 0.180 4.146 3.960 0.010 0.000 0.668 49 G HA3 0.180 4.146 3.960 0.010 0.000 0.668 49 G C 0.684 175.612 174.900 0.048 0.000 1.320 49 G CA 0.548 45.652 45.100 0.006 0.000 0.860 49 G HN 1.178 nan 8.290 nan 0.000 0.538 50 T N -0.446 114.155 114.554 0.079 0.000 2.821 50 T HA -0.158 4.198 4.350 0.010 0.000 0.267 50 T C 2.496 177.224 174.700 0.046 0.000 1.046 50 T CA 2.391 64.548 62.100 0.094 0.000 1.139 50 T CB -0.497 68.444 68.868 0.122 0.000 0.871 50 T HN 1.087 nan 8.240 nan 0.000 0.454 51 c N 1.097 119.722 118.600 0.041 0.000 2.442 51 c HA -0.063 4.513 4.570 0.010 0.000 0.279 51 c C 2.727 176.805 174.090 -0.020 0.000 1.237 51 c CA 0.617 56.959 56.329 0.021 0.000 1.722 51 c CB -1.228 41.301 42.510 0.031 0.000 2.056 51 c HN 0.359 nan 8.230 nan 0.000 0.469 52 V N 2.185 122.099 119.914 -0.001 0.000 2.261 52 V HA -0.201 3.925 4.120 0.010 0.000 0.246 52 V C 2.429 178.486 176.094 -0.063 0.000 1.047 52 V CA 2.534 64.832 62.300 -0.004 0.000 1.015 52 V CB -0.764 31.108 31.823 0.082 0.000 0.642 52 V HN 0.590 nan 8.190 nan 0.000 0.446 53 N N 0.470 119.152 118.700 -0.029 0.000 2.109 53 N HA -0.073 4.673 4.740 0.010 0.000 0.188 53 N C 1.108 176.515 175.510 -0.173 0.000 1.034 53 N CA 2.143 55.176 53.050 -0.027 0.000 0.846 53 N CB 0.043 38.598 38.487 0.113 0.000 1.010 53 N HN 0.545 nan 8.380 nan 0.000 0.425 54 V N -3.327 116.484 119.914 -0.171 0.000 2.872 54 V HA 0.668 4.795 4.120 0.010 0.000 0.367 54 V C 0.375 176.319 176.094 -0.250 0.000 1.343 54 V CA -0.335 61.726 62.300 -0.399 0.000 1.219 54 V CB 0.572 32.428 31.823 0.055 0.000 1.308 54 V HN 0.184 nan 8.190 nan 0.000 0.610 55 G N -0.106 108.580 108.800 -0.191 0.000 3.291 55 G HA2 0.283 4.249 3.960 0.010 0.000 0.173 55 G HA3 0.283 4.249 3.960 0.010 0.000 0.173 55 G C 1.005 175.909 174.900 0.006 0.000 1.099 55 G CA 0.516 45.627 45.100 0.019 0.000 0.794 55 G HN 0.347 nan 8.290 nan 0.000 0.651 56 c N -0.149 118.476 118.600 0.042 0.000 2.369 56 c HA -0.113 4.464 4.570 0.010 0.000 0.273 56 c C 2.797 176.834 174.090 -0.088 0.000 1.172 56 c CA 0.955 57.289 56.329 0.008 0.000 1.791 56 c CB -1.625 40.895 42.510 0.017 0.000 2.086 56 c HN 0.247 nan 8.230 nan 0.000 0.459 57 V N 2.978 122.825 119.914 -0.112 0.000 2.244 57 V HA -0.123 4.003 4.120 0.010 0.000 0.244 57 V C 0.522 176.507 176.094 -0.182 0.000 1.042 57 V CA 2.652 64.863 62.300 -0.148 0.000 1.006 57 V CB -1.911 29.837 31.823 -0.125 0.000 0.641 57 V HN 0.369 nan 8.190 nan 0.000 0.446 58 P HA -0.241 nan 4.420 nan 0.000 0.216 58 P C 1.630 178.936 177.300 0.011 0.000 1.150 58 P CA 1.713 64.673 63.100 -0.233 0.000 0.837 58 P CB -0.183 31.137 31.700 -0.635 0.000 0.786 59 K N 1.565 122.022 120.400 0.095 0.000 2.009 59 K HA -0.202 4.124 4.320 0.010 0.000 0.210 59 K C 2.123 178.626 176.600 -0.162 0.000 1.049 59 K CA 2.060 58.391 56.287 0.073 0.000 0.929 59 K CB -0.725 31.834 32.500 0.097 0.000 0.714 59 K HN -0.095 nan 8.250 nan 0.000 0.440 60 K N 1.149 121.401 120.400 -0.245 0.000 2.097 60 K HA -0.018 4.308 4.320 0.010 0.000 0.206 60 K C 2.339 178.778 176.600 -0.270 0.000 1.049 60 K CA 1.161 57.203 56.287 -0.408 0.000 0.933 60 K CB -0.318 31.856 32.500 -0.543 0.000 0.717 60 K HN 0.269 nan 8.250 nan 0.000 0.442 61 L N -0.188 120.922 121.223 -0.187 0.000 2.083 61 L HA -0.130 4.216 4.340 0.010 0.000 0.209 61 L C 2.406 179.214 176.870 -0.104 0.000 1.083 61 L CA 1.334 56.094 54.840 -0.133 0.000 0.752 61 L CB -0.221 41.763 42.059 -0.125 0.000 0.899 61 L HN 0.309 nan 8.230 nan 0.000 0.433 62 M N -1.832 117.694 119.600 -0.124 0.000 2.334 62 M HA -0.123 4.363 4.480 0.010 0.000 0.266 62 M C 2.186 178.442 176.300 -0.073 0.000 1.082 62 M CA 0.869 56.096 55.300 -0.122 0.000 1.141 62 M CB -0.014 32.465 32.600 -0.201 0.000 1.380 62 M HN -0.008 nan 8.290 nan 0.000 0.440 63 V N 0.047 119.875 119.914 -0.143 0.000 2.427 63 V HA -0.222 3.904 4.120 0.010 0.000 0.248 63 V C 2.239 178.277 176.094 -0.093 0.000 1.051 63 V CA 2.029 64.258 62.300 -0.119 0.000 1.048 63 V CB -0.586 31.150 31.823 -0.144 0.000 0.666 63 V HN 0.489 nan 8.190 nan 0.000 0.456 64 T N 0.013 114.496 114.554 -0.119 0.000 2.746 64 T HA -0.127 4.230 4.350 0.010 0.000 0.267 64 T C 1.857 176.483 174.700 -0.123 0.000 1.039 64 T CA 1.531 63.535 62.100 -0.160 0.000 1.142 64 T CB -0.599 68.201 68.868 -0.114 0.000 0.866 64 T HN 0.619 nan 8.240 nan 0.000 0.444 65 G N 1.042 109.894 108.800 0.085 0.000 2.418 65 G HA2 -0.075 3.891 3.960 0.010 0.000 0.217 65 G HA3 -0.075 3.891 3.960 0.010 0.000 0.217 65 G C 1.799 176.865 174.900 0.277 0.000 1.158 65 G CA 0.896 46.195 45.100 0.331 0.000 0.771 65 G HN 0.582 nan 8.290 nan 0.000 0.545 66 A N 0.839 123.759 122.820 0.168 0.000 2.015 66 A HA -0.018 4.308 4.320 0.010 0.000 0.219 66 A C 2.121 179.674 177.584 -0.053 0.000 1.163 66 A CA 1.693 53.755 52.037 0.042 0.000 0.646 66 A CB -0.509 18.535 19.000 0.073 0.000 0.806 66 A HN 0.459 nan 8.150 nan 0.000 0.448 67 N N -1.582 117.042 118.700 -0.127 0.000 2.289 67 N HA -0.151 4.595 4.740 0.010 0.000 0.184 67 N C 1.155 176.556 175.510 -0.182 0.000 1.016 67 N CA 1.245 54.183 53.050 -0.186 0.000 0.872 67 N CB -0.328 37.995 38.487 -0.274 0.000 0.973 67 N HN 0.598 nan 8.380 nan 0.000 0.433 68 Y N 0.500 120.769 120.300 -0.051 0.000 2.403 68 Y HA -0.140 4.417 4.550 0.010 0.000 0.291 68 Y C 2.242 178.103 175.900 -0.066 0.000 1.143 68 Y CA 0.705 58.770 58.100 -0.060 0.000 1.257 68 Y CB -0.359 38.064 38.460 -0.061 0.000 0.984 68 Y HN 0.192 nan 8.280 nan 0.000 0.550 69 M N -0.030 119.595 119.600 0.041 0.000 2.086 69 M HA -0.237 4.249 4.480 0.010 0.000 0.261 69 M C 1.236 177.552 176.300 0.028 0.000 1.067 69 M CA 2.154 57.455 55.300 0.003 0.000 1.116 69 M CB -0.078 32.494 32.600 -0.046 0.000 1.348 69 M HN 0.064 nan 8.290 nan 0.000 0.407 70 D N -0.156 120.257 120.400 0.021 0.000 2.144 70 D HA -0.109 4.538 4.640 0.010 0.000 0.200 70 D C 1.833 178.163 176.300 0.050 0.000 0.978 70 D CA 1.666 55.689 54.000 0.040 0.000 0.833 70 D CB -0.203 40.612 40.800 0.024 0.000 0.961 70 D HN 0.378 nan 8.370 nan 0.000 0.470 71 T N 0.346 114.921 114.554 0.034 0.000 2.737 71 T HA -0.054 4.302 4.350 0.010 0.000 0.265 71 T C 2.107 176.838 174.700 0.052 0.000 1.038 71 T CA 0.539 62.661 62.100 0.036 0.000 1.144 71 T CB -0.226 68.658 68.868 0.026 0.000 0.866 71 T HN 0.130 nan 8.240 nan 0.000 0.434 72 I N 0.862 121.470 120.570 0.063 0.000 2.208 72 I HA -0.216 3.960 4.170 0.010 0.000 0.245 72 I C 2.802 178.961 176.117 0.071 0.000 1.097 72 I CA 1.385 62.713 61.300 0.048 0.000 1.363 72 I CB -0.348 37.676 38.000 0.040 0.000 1.051 72 I HN 0.183 nan 8.210 nan 0.000 0.413 73 R N 1.372 121.918 120.500 0.077 0.000 2.066 73 R HA -0.182 4.164 4.340 0.010 0.000 0.232 73 R C 1.983 178.361 176.300 0.130 0.000 1.131 73 R CA 1.677 57.834 56.100 0.094 0.000 0.955 73 R CB -0.171 30.180 30.300 0.085 0.000 0.851 73 R HN 0.345 nan 8.270 nan 0.000 0.432 74 E N 0.401 120.686 120.200 0.142 0.000 2.268 74 E HA -0.119 4.237 4.350 0.010 0.000 0.195 74 E C 1.843 178.624 176.600 0.301 0.000 0.995 74 E CA 1.204 57.730 56.400 0.209 0.000 0.836 74 E CB 0.120 29.942 29.700 0.204 0.000 0.763 74 E HN 0.508 nan 8.360 nan 0.000 0.491 75 S N 0.589 116.432 115.700 0.239 0.000 2.442 75 S HA -0.090 4.386 4.470 0.010 0.000 0.236 75 S C 2.135 177.005 174.600 0.450 0.000 1.007 75 S CA 0.718 59.118 58.200 0.334 0.000 0.965 75 S CB -0.048 63.231 63.200 0.131 0.000 0.773 75 S HN 0.277 nan 8.310 nan 0.000 0.504 76 A N 1.986 124.982 122.820 0.293 0.000 1.902 76 A HA 0.204 4.530 4.320 0.010 0.000 0.217 76 A C 2.394 180.070 177.584 0.153 0.000 1.181 76 A CA 1.426 53.592 52.037 0.215 0.000 0.623 76 A CB -1.737 17.348 19.000 0.142 0.000 0.818 76 A HN 0.681 nan 8.150 nan 0.000 0.443 77 G N -2.022 106.857 108.800 0.131 0.000 2.498 77 G HA2 -0.077 3.889 3.960 0.010 0.000 0.219 77 G HA3 -0.077 3.889 3.960 0.010 0.000 0.219 77 G C 0.889 175.617 174.900 -0.286 0.000 1.119 77 G CA 0.727 45.783 45.100 -0.073 0.000 0.766 77 G HN 0.451 nan 8.290 nan 0.000 0.552 78 F N 0.434 120.466 119.950 0.136 0.000 2.660 78 F HA 0.373 4.906 4.527 0.011 0.000 0.302 78 F C 1.651 177.455 175.800 0.007 0.000 1.103 78 F CA 0.002 58.081 58.000 0.132 0.000 1.340 78 F CB 0.478 39.625 39.000 0.245 0.000 1.048 78 F HN 0.168 nan 8.300 nan 0.000 0.551 79 G N -0.003 108.811 108.800 0.023 0.000 2.341 79 G HA2 -0.292 3.674 3.960 0.010 0.000 0.278 79 G HA3 -0.292 3.674 3.960 0.010 0.000 0.278 79 G C -0.706 173.982 174.900 -0.353 0.000 1.111 79 G CA -0.640 44.371 45.100 -0.147 0.000 0.982 79 G HN 0.314 nan 8.290 nan 0.000 0.502 80 W N 0.111 121.456 121.300 0.074 0.000 2.600 80 W HA 0.646 5.312 4.660 0.010 0.000 0.325 80 W C 0.117 176.665 176.519 0.048 0.000 1.034 80 W CA -0.808 56.575 57.345 0.064 0.000 1.226 80 W CB 1.448 30.954 29.460 0.077 0.000 1.379 80 W HN 0.064 nan 8.180 nan 0.000 0.466 81 E N 4.261 124.589 120.200 0.213 0.000 2.179 81 E HA 0.665 5.021 4.350 0.010 0.000 0.275 81 E C -0.895 175.807 176.600 0.169 0.000 0.945 81 E CA -0.976 55.508 56.400 0.141 0.000 0.792 81 E CB 1.978 31.715 29.700 0.061 0.000 1.125 81 E HN 0.558 nan 8.360 nan 0.000 0.397 82 L N -0.878 120.422 121.223 0.128 0.000 2.653 82 L HA 0.462 4.808 4.340 0.010 0.000 0.257 82 L C -0.499 176.414 176.870 0.072 0.000 0.969 82 L CA -1.146 53.756 54.840 0.103 0.000 0.869 82 L CB 1.440 43.564 42.059 0.108 0.000 1.439 82 L HN 0.073 nan 8.230 nan 0.000 0.414 83 D N 1.619 122.052 120.400 0.055 0.000 2.359 83 D HA 0.096 4.742 4.640 0.010 0.000 0.273 83 D C 0.913 177.238 176.300 0.042 0.000 1.362 83 D CA 0.131 54.156 54.000 0.043 0.000 1.010 83 D CB 0.858 41.679 40.800 0.035 0.000 1.090 83 D HN 0.521 nan 8.370 nan 0.000 0.521 84 R N 2.944 123.470 120.500 0.044 0.000 2.073 84 R HA -0.143 4.203 4.340 0.010 0.000 0.234 84 R C 1.712 178.033 176.300 0.034 0.000 1.134 84 R CA 0.704 56.830 56.100 0.043 0.000 0.952 84 R CB -0.460 29.867 30.300 0.045 0.000 0.850 84 R HN 0.628 nan 8.270 nan 0.000 0.433 85 E N 1.115 121.334 120.200 0.030 0.000 2.333 85 E HA -0.123 4.233 4.350 0.010 0.000 0.198 85 E C 1.138 177.753 176.600 0.025 0.000 1.007 85 E CA 1.330 57.746 56.400 0.026 0.000 0.845 85 E CB 0.161 29.875 29.700 0.023 0.000 0.766 85 E HN 0.310 nan 8.360 nan 0.000 0.507 86 S N -0.615 115.101 115.700 0.026 0.000 2.575 86 S HA 0.076 4.552 4.470 0.010 0.000 0.215 86 S C 0.721 175.335 174.600 0.024 0.000 0.966 86 S CA -0.351 57.864 58.200 0.024 0.000 0.911 86 S CB 0.225 63.439 63.200 0.023 0.000 0.780 86 S HN -0.018 nan 8.310 nan 0.000 0.514 87 V N 3.071 122.999 119.914 0.023 0.000 2.458 87 V HA 0.263 4.389 4.120 0.010 0.000 0.287 87 V C 0.380 176.488 176.094 0.023 0.000 1.009 87 V CA 0.357 62.668 62.300 0.019 0.000 1.091 87 V CB -0.502 31.333 31.823 0.019 0.000 0.960 87 V HN 0.439 nan 8.190 nan 0.000 0.476 88 R N 5.403 125.920 120.500 0.027 0.000 2.574 88 R HA 0.530 4.877 4.340 0.010 0.000 0.288 88 R C -2.544 173.791 176.300 0.058 0.000 1.004 88 R CA -1.455 54.671 56.100 0.044 0.000 0.895 88 R CB 2.241 32.570 30.300 0.050 0.000 1.191 88 R HN 0.585 nan 8.270 nan 0.000 0.444 89 P HA 0.166 nan 4.420 nan 0.000 0.285 89 P C -1.182 176.277 177.300 0.266 0.000 1.259 89 P CA -0.460 62.742 63.100 0.169 0.000 0.794 89 P CB 0.940 32.707 31.700 0.112 0.000 0.940 90 N N 2.691 121.575 118.700 0.307 0.000 2.696 90 N HA 0.026 4.772 4.740 0.010 0.000 0.246 90 N C 0.780 176.450 175.510 0.267 0.000 1.057 90 N CA -0.659 52.539 53.050 0.246 0.000 0.867 90 N CB 0.186 38.758 38.487 0.142 0.000 1.141 90 N HN 0.572 nan 8.380 nan 0.000 0.517 91 W N 4.156 125.516 121.300 0.099 0.000 2.338 91 W HA -0.202 4.465 4.660 0.010 0.000 0.304 91 W C 0.474 176.956 176.519 -0.062 0.000 1.212 91 W CA 1.509 58.810 57.345 -0.073 0.000 1.264 91 W CB 0.255 29.699 29.460 -0.027 0.000 1.142 91 W HN 0.429 nan 8.180 nan 0.000 0.512 92 K N 0.657 121.184 120.400 0.212 0.000 2.280 92 K HA -0.065 4.262 4.320 0.010 0.000 0.202 92 K C 2.170 178.753 176.600 -0.029 0.000 1.047 92 K CA 1.596 57.940 56.287 0.096 0.000 0.942 92 K CB -1.012 31.575 32.500 0.145 0.000 0.739 92 K HN 0.121 nan 8.250 nan 0.000 0.457 93 A N 0.656 123.462 122.820 -0.023 0.000 1.935 93 A HA 0.032 4.358 4.320 0.010 0.000 0.214 93 A C 2.016 179.530 177.584 -0.116 0.000 1.178 93 A CA 0.574 52.587 52.037 -0.039 0.000 0.640 93 A CB -0.433 18.571 19.000 0.007 0.000 0.825 93 A HN 0.226 nan 8.150 nan 0.000 0.447 94 L N 0.463 121.557 121.223 -0.216 0.000 1.970 94 L HA -0.154 4.192 4.340 0.010 0.000 0.212 94 L C 2.085 178.727 176.870 -0.380 0.000 1.071 94 L CA 1.940 56.579 54.840 -0.334 0.000 0.751 94 L CB -0.526 41.138 42.059 -0.658 0.000 0.889 94 L HN 0.341 nan 8.230 nan 0.000 0.432 95 I N 0.361 120.617 120.570 -0.523 0.000 2.208 95 I HA -0.291 3.885 4.170 0.010 0.000 0.245 95 I C 2.721 178.727 176.117 -0.185 0.000 1.097 95 I CA 1.521 62.584 61.300 -0.396 0.000 1.363 95 I CB -2.055 35.721 38.000 -0.373 0.000 1.051 95 I HN 0.419 nan 8.210 nan 0.000 0.413 96 A N 1.011 123.757 122.820 -0.123 0.000 1.908 96 A HA -0.123 4.203 4.320 0.010 0.000 0.218 96 A C 2.615 180.168 177.584 -0.052 0.000 1.181 96 A CA 2.118 54.127 52.037 -0.048 0.000 0.627 96 A CB -0.738 18.248 19.000 -0.024 0.000 0.818 96 A HN 0.434 nan 8.150 nan 0.000 0.445 97 A N -0.113 122.657 122.820 -0.082 0.000 1.845 97 A HA -0.162 4.164 4.320 0.010 0.000 0.215 97 A C 2.181 179.713 177.584 -0.087 0.000 1.195 97 A CA 2.015 54.008 52.037 -0.073 0.000 0.616 97 A CB -0.556 18.395 19.000 -0.080 0.000 0.832 97 A HN 0.413 nan 8.150 nan 0.000 0.443 98 K N 0.075 120.396 120.400 -0.132 0.000 2.032 98 K HA -0.279 4.048 4.320 0.010 0.000 0.218 98 K C 1.727 178.234 176.600 -0.155 0.000 1.054 98 K CA 2.365 58.554 56.287 -0.163 0.000 0.941 98 K CB -0.643 31.727 32.500 -0.216 0.000 0.720 98 K HN 0.428 nan 8.250 nan 0.000 0.449 99 N N 0.937 119.571 118.700 -0.110 0.000 2.094 99 N HA -0.146 4.600 4.740 0.010 0.000 0.191 99 N C 1.671 177.218 175.510 0.060 0.000 1.023 99 N CA 1.423 54.467 53.050 -0.010 0.000 0.857 99 N CB -0.285 38.282 38.487 0.134 0.000 1.013 99 N HN 0.167 nan 8.380 nan 0.000 0.426 100 K N 0.798 121.214 120.400 0.027 0.000 2.148 100 K HA 0.125 4.451 4.320 0.010 0.000 0.204 100 K C 1.863 178.468 176.600 0.008 0.000 1.050 100 K CA 0.917 57.225 56.287 0.035 0.000 0.942 100 K CB -0.689 31.819 32.500 0.014 0.000 0.724 100 K HN 0.191 nan 8.250 nan 0.000 0.446 101 A N 0.417 123.215 122.820 -0.036 0.000 1.855 101 A HA -0.124 4.202 4.320 0.010 0.000 0.215 101 A C 2.380 179.928 177.584 -0.060 0.000 1.191 101 A CA 1.787 53.789 52.037 -0.058 0.000 0.613 101 A CB -0.870 18.078 19.000 -0.088 0.000 0.829 101 A HN 0.030 nan 8.150 nan 0.000 0.442 102 V N 0.100 119.957 119.914 -0.095 0.000 2.295 102 V HA -0.242 3.884 4.120 0.010 0.000 0.246 102 V C 2.802 178.926 176.094 0.051 0.000 1.049 102 V CA 2.378 64.619 62.300 -0.098 0.000 1.024 102 V CB -0.967 30.659 31.823 -0.327 0.000 0.648 102 V HN 0.566 nan 8.190 nan 0.000 0.447 103 S N 0.584 116.388 115.700 0.174 0.000 2.387 103 S HA -0.207 4.269 4.470 0.010 0.000 0.230 103 S C 2.054 176.706 174.600 0.087 0.000 1.035 103 S CA 1.525 59.861 58.200 0.226 0.000 1.014 103 S CB -0.819 62.544 63.200 0.271 0.000 0.836 103 S HN 0.727 nan 8.310 nan 0.000 0.466 104 G N 1.537 110.361 108.800 0.040 0.000 2.418 104 G HA2 -0.148 3.818 3.960 0.010 0.000 0.217 104 G HA3 -0.148 3.818 3.960 0.010 0.000 0.217 104 G C 1.337 176.200 174.900 -0.061 0.000 1.158 104 G CA 0.773 45.868 45.100 -0.008 0.000 0.771 104 G HN 0.507 nan 8.290 nan 0.000 0.545 105 I N 0.873 121.398 120.570 -0.075 0.000 2.179 105 I HA -0.217 3.959 4.170 0.010 0.000 0.242 105 I C 2.537 178.593 176.117 -0.101 0.000 1.088 105 I CA 1.267 62.482 61.300 -0.143 0.000 1.357 105 I CB -0.469 37.478 38.000 -0.088 0.000 1.051 105 I HN 0.215 nan 8.210 nan 0.000 0.409 106 N N 0.614 119.307 118.700 -0.011 0.000 2.137 106 N HA -0.221 4.525 4.740 0.010 0.000 0.190 106 N C 1.298 176.740 175.510 -0.114 0.000 1.017 106 N CA 1.399 54.410 53.050 -0.066 0.000 0.859 106 N CB -0.065 38.200 38.487 -0.370 0.000 1.002 106 N HN 0.373 nan 8.380 nan 0.000 0.428 107 D N -0.061 120.281 120.400 -0.097 0.000 2.123 107 D HA -0.088 4.558 4.640 0.010 0.000 0.200 107 D C 2.187 178.464 176.300 -0.039 0.000 0.976 107 D CA 1.025 55.004 54.000 -0.034 0.000 0.831 107 D CB -0.447 40.360 40.800 0.011 0.000 0.974 107 D HN 0.254 nan 8.370 nan 0.000 0.469 108 S N -0.090 115.532 115.700 -0.129 0.000 2.419 108 S HA -0.212 4.264 4.470 0.010 0.000 0.235 108 S C 2.023 176.524 174.600 -0.164 0.000 1.019 108 S CA 0.711 58.798 58.200 -0.189 0.000 0.982 108 S CB -0.617 62.389 63.200 -0.322 0.000 0.789 108 S HN 0.180 nan 8.310 nan 0.000 0.490 109 Y N 2.161 122.446 120.300 -0.025 0.000 2.109 109 Y HA 0.067 4.623 4.550 0.009 0.000 0.285 109 Y C 2.646 178.645 175.900 0.164 0.000 1.131 109 Y CA 1.056 59.178 58.100 0.038 0.000 1.121 109 Y CB -0.948 37.514 38.460 0.003 0.000 0.987 109 Y HN 0.343 nan 8.280 nan 0.000 0.495 110 E N -0.612 119.721 120.200 0.221 0.000 2.219 110 E HA -0.212 4.144 4.350 0.010 0.000 0.198 110 E C 2.423 179.154 176.600 0.219 0.000 0.998 110 E CA 1.009 57.494 56.400 0.142 0.000 0.818 110 E CB -0.494 29.219 29.700 0.021 0.000 0.741 110 E HN 0.571 nan 8.360 nan 0.000 0.477 111 G N 1.203 110.096 108.800 0.156 0.000 2.402 111 G HA2 -0.294 3.672 3.960 0.010 0.000 0.216 111 G HA3 -0.294 3.672 3.960 0.010 0.000 0.216 111 G C 1.506 176.497 174.900 0.151 0.000 1.162 111 G CA 0.752 45.922 45.100 0.116 0.000 0.777 111 G HN 0.166 nan 8.290 nan 0.000 0.539 112 M N -0.514 119.183 119.600 0.162 0.000 2.106 112 M HA -0.065 4.421 4.480 0.010 0.000 0.259 112 M C 2.236 178.609 176.300 0.123 0.000 1.068 112 M CA 1.633 57.004 55.300 0.118 0.000 1.100 112 M CB -0.211 32.415 32.600 0.044 0.000 1.351 112 M HN 0.239 nan 8.290 nan 0.000 0.404 113 F N 0.205 120.238 119.950 0.138 0.000 2.206 113 F HA 0.025 4.559 4.527 0.012 0.000 0.298 113 F C 2.576 178.431 175.800 0.092 0.000 1.090 113 F CA 1.135 59.210 58.000 0.125 0.000 1.323 113 F CB -0.954 38.113 39.000 0.111 0.000 1.028 113 F HN 0.218 nan 8.300 nan 0.000 0.492 114 A N -0.625 122.367 122.820 0.286 0.000 2.225 114 A HA -0.154 4.172 4.320 0.010 0.000 0.215 114 A C 1.078 178.737 177.584 0.125 0.000 1.164 114 A CA 2.183 54.321 52.037 0.169 0.000 0.710 114 A CB -0.733 18.344 19.000 0.129 0.000 0.780 114 A HN 0.437 nan 8.150 nan 0.000 0.473 115 D N -2.940 117.538 120.400 0.129 0.000 2.415 115 D HA 0.103 4.749 4.640 0.010 0.000 0.269 115 D C -0.072 176.270 176.300 0.070 0.000 1.099 115 D CA 0.351 54.406 54.000 0.092 0.000 0.865 115 D CB 0.529 41.384 40.800 0.091 0.000 1.359 115 D HN 0.161 nan 8.370 nan 0.000 0.506 116 T N 1.909 116.502 114.554 0.065 0.000 2.771 116 T HA 0.294 4.651 4.350 0.010 0.000 0.291 116 T C -0.170 174.518 174.700 -0.019 0.000 0.954 116 T CA -0.495 61.583 62.100 -0.038 0.000 1.045 116 T CB 1.044 69.824 68.868 -0.146 0.000 0.917 116 T HN 0.092 nan 8.240 nan 0.000 0.484 117 E N 1.715 121.891 120.200 -0.040 0.000 2.202 117 E HA 0.602 4.958 4.350 0.010 0.000 0.272 117 E C 0.717 177.311 176.600 -0.009 0.000 0.951 117 E CA -1.117 55.285 56.400 0.003 0.000 0.813 117 E CB 1.393 31.103 29.700 0.016 0.000 1.151 117 E HN 0.704 nan 8.360 nan 0.000 0.398 118 G N 1.500 110.327 108.800 0.044 0.000 2.194 118 G HA2 -0.252 3.714 3.960 0.010 0.000 0.236 118 G HA3 -0.252 3.714 3.960 0.010 0.000 0.236 118 G C -0.336 174.631 174.900 0.111 0.000 0.987 118 G CA 0.127 45.263 45.100 0.060 0.000 0.635 118 G HN 0.516 nan 8.290 nan 0.000 0.520 119 L N 2.708 123.994 121.223 0.105 0.000 2.280 119 L HA 0.820 5.166 4.340 0.010 0.000 0.287 119 L C 0.305 177.375 176.870 0.333 0.000 1.023 119 L CA 0.396 55.336 54.840 0.167 0.000 0.819 119 L CB 1.569 43.642 42.059 0.023 0.000 1.212 119 L HN 0.550 nan 8.230 nan 0.000 0.420 120 T N 1.489 116.285 114.554 0.403 0.000 2.900 120 T HA 0.538 4.894 4.350 0.010 0.000 0.295 120 T C -0.685 174.134 174.700 0.198 0.000 1.044 120 T CA -0.541 61.750 62.100 0.318 0.000 0.995 120 T CB 1.138 70.111 68.868 0.176 0.000 1.072 120 T HN 0.358 nan 8.240 nan 0.000 0.473 121 F N 3.283 123.022 119.950 -0.351 0.000 2.410 121 F HA 0.499 5.032 4.527 0.010 0.000 0.349 121 F C -0.177 175.256 175.800 -0.611 0.000 1.117 121 F CA -0.823 56.837 58.000 -0.567 0.000 1.104 121 F CB 0.686 39.069 39.000 -1.028 0.000 1.122 121 F HN 0.662 nan 8.300 nan 0.000 0.483 122 H N 5.561 124.039 119.070 -0.985 0.000 2.589 122 H HA 0.175 4.737 4.556 0.010 0.000 0.335 122 H C -0.971 173.732 175.328 -1.042 0.000 1.019 122 H CA -0.709 54.892 56.048 -0.744 0.000 1.213 122 H CB 1.887 31.413 29.762 -0.393 0.000 1.472 122 H HN 0.614 nan 8.280 nan 0.000 0.508 123 Q N 2.425 121.818 119.800 -0.679 0.000 2.274 123 Q HA 0.501 4.847 4.340 0.010 0.000 0.256 123 Q C -0.263 175.622 176.000 -0.193 0.000 0.927 123 Q CA -0.428 55.112 55.803 -0.438 0.000 0.939 123 Q CB 0.942 29.602 28.738 -0.130 0.000 1.201 123 Q HN 1.011 nan 8.270 nan 0.000 0.426 124 G N 2.289 110.980 108.800 -0.181 0.000 2.369 124 G HA2 0.061 4.027 3.960 0.010 0.000 0.293 124 G HA3 0.061 4.027 3.960 0.010 0.000 0.293 124 G C -1.764 173.044 174.900 -0.153 0.000 1.301 124 G CA -1.067 44.002 45.100 -0.051 0.000 0.913 124 G HN 0.422 nan 8.290 nan 0.000 0.540 125 F N 1.330 121.204 119.950 -0.126 0.000 2.427 125 F HA 0.562 5.095 4.527 0.011 0.000 0.352 125 F C 1.263 176.999 175.800 -0.106 0.000 1.100 125 F CA 0.485 58.409 58.000 -0.127 0.000 1.191 125 F CB 1.677 40.605 39.000 -0.120 0.000 1.128 125 F HN 0.639 nan 8.300 nan 0.000 0.533 126 G N 1.552 110.339 108.800 -0.022 0.000 2.332 126 G HA2 0.654 4.621 3.960 0.010 0.000 0.310 126 G HA3 0.654 4.621 3.960 0.010 0.000 0.310 126 G C -1.208 173.697 174.900 0.009 0.000 1.123 126 G CA -0.411 44.672 45.100 -0.028 0.000 0.873 126 G HN 0.904 nan 8.290 nan 0.000 0.460 127 A N 2.029 124.852 122.820 0.005 0.000 2.527 127 A HA 0.790 5.117 4.320 0.010 0.000 0.293 127 A C -0.594 176.987 177.584 -0.005 0.000 1.117 127 A CA -0.725 51.317 52.037 0.007 0.000 0.723 127 A CB 1.261 20.270 19.000 0.015 0.000 1.313 127 A HN 0.687 nan 8.150 nan 0.000 0.411 128 L N 1.474 122.695 121.223 -0.003 0.000 2.292 128 L HA 0.335 4.681 4.340 0.010 0.000 0.284 128 L C 1.388 178.257 176.870 -0.001 0.000 1.065 128 L CA -0.264 54.574 54.840 -0.004 0.000 0.806 128 L CB 1.440 43.496 42.059 -0.005 0.000 1.175 128 L HN 1.065 nan 8.230 nan 0.000 0.431 129 Q N 1.594 121.396 119.800 0.003 0.000 2.042 129 Q HA -0.013 4.333 4.340 0.010 0.000 0.194 129 Q C -0.420 175.587 176.000 0.012 0.000 0.978 129 Q CA 0.882 56.690 55.803 0.008 0.000 0.828 129 Q CB 0.628 29.375 28.738 0.014 0.000 0.901 129 Q HN 0.841 nan 8.270 nan 0.000 0.461 130 D N -1.327 119.085 120.400 0.019 0.000 2.570 130 D HA -0.004 4.642 4.640 0.010 0.000 0.244 130 D C -0.374 175.930 176.300 0.007 0.000 1.178 130 D CA -0.506 53.508 54.000 0.023 0.000 0.881 130 D CB -0.102 40.726 40.800 0.047 0.000 1.453 130 D HN 0.277 nan 8.370 nan 0.000 0.447 131 N N -0.795 117.892 118.700 -0.022 0.000 2.760 131 N HA -0.201 4.545 4.740 0.010 0.000 0.200 131 N C 0.274 175.581 175.510 -0.339 0.000 1.306 131 N CA 1.008 53.980 53.050 -0.131 0.000 0.957 131 N CB -0.356 38.051 38.487 -0.132 0.000 1.041 131 N HN 0.419 nan 8.380 nan 0.000 0.448 132 H N -2.209 116.871 119.070 0.017 0.000 3.650 132 H HA 0.221 4.783 4.556 0.010 0.000 0.260 132 H C -0.588 174.754 175.328 0.023 0.000 1.194 132 H CA -0.035 56.023 56.048 0.016 0.000 1.135 132 H CB 1.010 30.773 29.762 0.003 0.000 1.612 132 H HN 0.169 nan 8.280 nan 0.000 0.703 133 T N 1.289 115.895 114.554 0.087 0.000 2.928 133 T HA 0.437 4.793 4.350 0.010 0.000 0.296 133 T C -0.291 174.420 174.700 0.018 0.000 1.000 133 T CA -0.492 61.644 62.100 0.059 0.000 0.989 133 T CB 2.807 71.709 68.868 0.056 0.000 1.005 133 T HN -0.180 nan 8.240 nan 0.000 0.442 134 V N 4.291 124.202 119.914 -0.005 0.000 2.495 134 V HA 0.512 4.638 4.120 0.010 0.000 0.298 134 V C -0.303 175.762 176.094 -0.048 0.000 1.031 134 V CA -0.909 61.369 62.300 -0.037 0.000 0.871 134 V CB 1.547 33.325 31.823 -0.075 0.000 0.988 134 V HN 0.731 nan 8.190 nan 0.000 0.432 135 L N 4.652 125.853 121.223 -0.036 0.000 2.325 135 L HA 0.609 4.955 4.340 0.010 0.000 0.279 135 L C -0.437 176.409 176.870 -0.039 0.000 1.054 135 L CA -0.775 54.047 54.840 -0.030 0.000 0.804 135 L CB 1.739 43.792 42.059 -0.011 0.000 1.200 135 L HN 0.333 nan 8.230 nan 0.000 0.436 136 V N 3.844 123.735 119.914 -0.040 0.000 2.257 136 V HA 0.353 4.479 4.120 0.010 0.000 0.269 136 V C 0.443 176.541 176.094 0.007 0.000 1.040 136 V CA -0.573 61.706 62.300 -0.034 0.000 0.813 136 V CB 0.702 32.486 31.823 -0.064 0.000 1.065 136 V HN 0.712 nan 8.190 nan 0.000 0.457 137 R N 2.027 122.553 120.500 0.043 0.000 2.571 137 R HA 0.317 4.664 4.340 0.010 0.000 0.259 137 R C 1.142 177.485 176.300 0.073 0.000 1.226 137 R CA -0.498 55.624 56.100 0.038 0.000 1.157 137 R CB 1.180 31.488 30.300 0.012 0.000 1.220 137 R HN 0.688 nan 8.270 nan 0.000 0.605 138 E N 0.081 120.298 120.200 0.028 0.000 2.415 138 E HA -0.011 4.345 4.350 0.010 0.000 0.197 138 E C -0.176 176.420 176.600 -0.006 0.000 1.007 138 E CA 0.080 56.505 56.400 0.043 0.000 0.890 138 E CB 0.527 30.230 29.700 0.005 0.000 0.891 138 E HN 0.453 nan 8.360 nan 0.000 0.496 139 S N -2.064 113.505 115.700 -0.218 0.000 2.672 139 S HA 0.541 5.017 4.470 0.010 0.000 0.271 139 S C 0.423 174.399 174.600 -1.040 0.000 1.171 139 S CA -0.125 57.647 58.200 -0.713 0.000 0.817 139 S CB 0.875 63.849 63.200 -0.377 0.000 1.150 139 S HN 0.013 nan 8.310 nan 0.000 0.478 140 A N 0.632 122.650 122.820 -1.337 0.000 2.066 140 A HA 0.164 4.490 4.320 0.010 0.000 0.218 140 A C 0.832 178.213 177.584 -0.339 0.000 1.157 140 A CA 1.078 52.645 52.037 -0.783 0.000 0.670 140 A CB -0.912 17.763 19.000 -0.542 0.000 0.804 140 A HN 0.809 nan 8.150 nan 0.000 0.453 141 D N 0.667 120.886 120.400 -0.302 0.000 2.451 141 D HA 0.040 4.687 4.640 0.010 0.000 0.254 141 D C -1.300 174.926 176.300 -0.123 0.000 1.204 141 D CA -1.647 52.252 54.000 -0.168 0.000 0.896 141 D CB 0.978 41.690 40.800 -0.146 0.000 1.136 141 D HN 0.165 nan 8.370 nan 0.000 0.499 142 P HA -0.135 nan 4.420 nan 0.000 0.226 142 P C 0.374 177.645 177.300 -0.048 0.000 1.146 142 P CA 0.714 63.781 63.100 -0.056 0.000 0.773 142 P CB 0.430 32.105 31.700 -0.040 0.000 0.772 143 N N -0.502 118.165 118.700 -0.055 0.000 2.270 143 N HA 0.050 4.796 4.740 0.010 0.000 0.198 143 N C 0.410 175.890 175.510 -0.049 0.000 1.117 143 N CA 0.161 53.184 53.050 -0.045 0.000 0.845 143 N CB 0.241 38.705 38.487 -0.039 0.000 0.980 143 N HN 0.202 nan 8.380 nan 0.000 0.486 144 S N 0.457 116.118 115.700 -0.065 0.000 2.634 144 S HA 0.494 4.970 4.470 0.010 0.000 0.261 144 S C 0.527 175.103 174.600 -0.040 0.000 1.271 144 S CA -0.872 57.290 58.200 -0.063 0.000 0.985 144 S CB 1.200 64.343 63.200 -0.096 0.000 0.968 144 S HN 0.235 nan 8.310 nan 0.000 0.568 145 A N 0.697 123.499 122.820 -0.030 0.000 2.450 145 A HA 0.421 4.747 4.320 0.010 0.000 0.255 145 A C -0.076 177.502 177.584 -0.010 0.000 1.096 145 A CA -0.564 51.464 52.037 -0.016 0.000 0.778 145 A CB -0.242 18.753 19.000 -0.010 0.000 1.031 145 A HN 0.646 nan 8.150 nan 0.000 0.494 146 V N 5.404 125.313 119.914 -0.007 0.000 2.352 146 V HA -0.010 4.116 4.120 0.010 0.000 0.253 146 V C 0.998 177.093 176.094 0.002 0.000 1.083 146 V CA -0.186 62.112 62.300 -0.003 0.000 0.993 146 V CB 0.210 32.031 31.823 -0.003 0.000 1.111 146 V HN 0.812 nan 8.190 nan 0.000 0.490 147 L N 4.037 125.263 121.223 0.005 0.000 2.217 147 L HA 0.137 4.483 4.340 0.010 0.000 0.211 147 L C 1.090 177.966 176.870 0.011 0.000 1.107 147 L CA 1.196 56.041 54.840 0.009 0.000 0.783 147 L CB -1.060 41.006 42.059 0.012 0.000 0.919 147 L HN 0.897 nan 8.230 nan 0.000 0.442 148 E N -2.007 118.194 120.200 0.002 0.000 2.390 148 E HA 0.351 4.708 4.350 0.010 0.000 0.280 148 E C -1.308 175.283 176.600 -0.015 0.000 0.992 148 E CA -0.605 55.796 56.400 0.001 0.000 0.790 148 E CB 1.435 31.145 29.700 0.016 0.000 1.248 148 E HN -0.170 nan 8.360 nan 0.000 0.447 149 T N 2.715 117.269 114.554 -0.000 0.000 2.786 149 T HA 0.444 4.800 4.350 0.010 0.000 0.283 149 T C -0.460 174.252 174.700 0.021 0.000 0.992 149 T CA -0.602 61.499 62.100 0.003 0.000 0.954 149 T CB 0.424 69.301 68.868 0.016 0.000 0.934 149 T HN 0.333 nan 8.240 nan 0.000 0.440 150 L N 3.305 124.525 121.223 -0.005 0.000 2.318 150 L HA 0.459 4.805 4.340 0.010 0.000 0.277 150 L C -0.118 176.815 176.870 0.105 0.000 1.008 150 L CA -0.932 53.930 54.840 0.037 0.000 0.846 150 L CB 1.211 43.129 42.059 -0.234 0.000 1.220 150 L HN 0.579 nan 8.230 nan 0.000 0.423 151 D N 1.971 122.489 120.400 0.197 0.000 2.295 151 D HA 0.387 5.034 4.640 0.010 0.000 0.248 151 D C -0.300 176.151 176.300 0.251 0.000 1.154 151 D CA 0.285 54.386 54.000 0.168 0.000 0.857 151 D CB 1.234 42.097 40.800 0.105 0.000 1.117 151 D HN 0.432 nan 8.370 nan 0.000 0.468 152 T N 2.139 116.827 114.554 0.224 0.000 2.841 152 T HA 0.257 4.613 4.350 0.010 0.000 0.296 152 T C 0.360 175.215 174.700 0.259 0.000 1.166 152 T CA -0.531 61.719 62.100 0.251 0.000 1.007 152 T CB 1.699 70.691 68.868 0.206 0.000 1.253 152 T HN 0.388 nan 8.240 nan 0.000 0.511 153 E N 0.510 120.819 120.200 0.181 0.000 2.045 153 E HA 0.222 4.578 4.350 0.010 0.000 0.190 153 E C -0.667 175.800 176.600 -0.220 0.000 0.968 153 E CA 1.236 57.640 56.400 0.007 0.000 0.813 153 E CB 0.026 29.687 29.700 -0.066 0.000 0.780 153 E HN 0.590 nan 8.360 nan 0.000 0.455 154 Y N -0.469 119.982 120.300 0.251 0.000 2.487 154 Y HA 0.531 5.088 4.550 0.012 0.000 0.337 154 Y C -0.176 175.852 175.900 0.214 0.000 1.076 154 Y CA -0.908 57.342 58.100 0.251 0.000 1.115 154 Y CB 1.508 40.188 38.460 0.366 0.000 1.235 154 Y HN -0.083 nan 8.280 nan 0.000 0.468 155 I N 3.690 124.493 120.570 0.387 0.000 2.447 155 I HA 0.252 4.428 4.170 0.010 0.000 0.287 155 I C -1.442 174.805 176.117 0.217 0.000 1.023 155 I CA -0.906 60.526 61.300 0.221 0.000 1.083 155 I CB 1.822 39.882 38.000 0.100 0.000 1.245 155 I HN 0.253 nan 8.210 nan 0.000 0.434 156 L N 8.170 129.448 121.223 0.090 0.000 2.280 156 L HA 0.525 4.872 4.340 0.010 0.000 0.287 156 L C -0.962 175.878 176.870 -0.048 0.000 1.023 156 L CA -0.219 54.570 54.840 -0.084 0.000 0.819 156 L CB 1.061 42.941 42.059 -0.299 0.000 1.212 156 L HN 0.422 nan 8.230 nan 0.000 0.420 157 L N 6.020 127.227 121.223 -0.026 0.000 2.257 157 L HA 0.734 5.080 4.340 0.010 0.000 0.290 157 L C 0.293 177.150 176.870 -0.023 0.000 1.044 157 L CA -0.309 54.523 54.840 -0.014 0.000 0.810 157 L CB 1.340 43.403 42.059 0.007 0.000 1.193 157 L HN 0.809 nan 8.230 nan 0.000 0.425 158 A N 1.104 123.911 122.820 -0.021 0.000 3.410 158 A HA 0.326 4.652 4.320 0.010 0.000 0.276 158 A C 0.749 178.338 177.584 0.008 0.000 0.995 158 A CA -0.224 51.807 52.037 -0.009 0.000 0.934 158 A CB 0.019 19.001 19.000 -0.030 0.000 1.191 158 A HN 0.737 nan 8.150 nan 0.000 0.511 159 T N -2.647 111.917 114.554 0.016 0.000 3.081 159 T HA 0.459 4.815 4.350 0.010 0.000 0.255 159 T C 1.277 176.014 174.700 0.061 0.000 1.113 159 T CA 1.007 63.118 62.100 0.019 0.000 1.082 159 T CB -0.106 68.761 68.868 -0.001 0.000 0.939 159 T HN 2.196 nan 8.240 nan 0.000 0.506 160 G N 1.403 110.250 108.800 0.078 0.000 2.725 160 G HA2 -0.028 3.938 3.960 0.010 0.000 0.220 160 G HA3 -0.028 3.938 3.960 0.010 0.000 0.220 160 G C -0.162 174.831 174.900 0.155 0.000 1.357 160 G CA -0.421 44.749 45.100 0.117 0.000 0.866 160 G HN 1.142 nan 8.290 nan 0.000 0.548 161 S N -1.060 114.756 115.700 0.194 0.000 2.748 161 S HA 0.882 5.358 4.470 0.010 0.000 0.299 161 S C -0.340 174.496 174.600 0.393 0.000 1.119 161 S CA 0.038 58.377 58.200 0.233 0.000 0.997 161 S CB 2.358 65.661 63.200 0.172 0.000 1.223 161 S HN 1.636 nan 8.310 nan 0.000 0.541 162 W N 0.193 121.540 121.300 0.080 0.000 3.146 162 W HA 0.389 5.055 4.660 0.010 0.000 0.319 162 W C -3.513 173.052 176.519 0.076 0.000 1.258 162 W CA -1.976 55.423 57.345 0.090 0.000 1.189 162 W CB 1.341 30.866 29.460 0.108 0.000 1.412 162 W HN 0.433 nan 8.180 nan 0.000 0.567 163 P HA 0.077 nan 4.420 nan 0.000 0.274 163 P C -1.069 176.202 177.300 -0.048 0.000 1.231 163 P CA 0.273 63.190 63.100 -0.306 0.000 0.790 163 P CB 0.812 32.195 31.700 -0.527 0.000 0.951 164 Q N 1.904 121.671 119.800 -0.056 0.000 2.245 164 Q HA 0.246 4.593 4.340 0.010 0.000 0.256 164 Q C -0.738 175.236 176.000 -0.044 0.000 0.942 164 Q CA -0.467 55.370 55.803 0.057 0.000 0.896 164 Q CB 0.662 29.432 28.738 0.054 0.000 1.272 164 Q HN 0.567 nan 8.270 nan 0.000 0.442 165 H N 2.387 121.480 119.070 0.038 0.000 2.616 165 H HA 0.360 4.922 4.556 0.010 0.000 0.353 165 H C -0.623 174.721 175.328 0.027 0.000 1.170 165 H CA -0.702 55.360 56.048 0.024 0.000 1.212 165 H CB 1.364 31.149 29.762 0.039 0.000 1.653 165 H HN 0.425 nan 8.280 nan 0.000 0.537 166 L N -0.253 121.051 121.223 0.135 0.000 2.448 166 L HA 0.321 4.667 4.340 0.010 0.000 0.258 166 L C 1.663 178.588 176.870 0.091 0.000 1.104 166 L CA -0.120 54.770 54.840 0.083 0.000 0.800 166 L CB 0.500 42.587 42.059 0.047 0.000 1.241 166 L HN 0.854 nan 8.230 nan 0.000 0.472 167 G N 0.116 108.952 108.800 0.059 0.000 3.605 167 G HA2 0.266 4.233 3.960 0.010 0.000 0.277 167 G HA3 0.266 4.233 3.960 0.010 0.000 0.277 167 G C 0.475 175.393 174.900 0.030 0.000 1.093 167 G CA -0.150 44.977 45.100 0.046 0.000 0.821 167 G HN 0.529 nan 8.290 nan 0.000 0.532 168 I N -2.501 118.084 120.570 0.026 0.000 3.112 168 I HA 0.315 4.491 4.170 0.010 0.000 0.284 168 I C 0.228 176.350 176.117 0.008 0.000 1.227 168 I CA -0.598 60.707 61.300 0.010 0.000 1.369 168 I CB 0.789 38.785 38.000 -0.006 0.000 1.376 168 I HN -0.023 nan 8.210 nan 0.000 0.608 169 E N 2.521 122.721 120.200 0.001 0.000 2.415 169 E HA 0.229 4.585 4.350 0.010 0.000 0.263 169 E C 0.946 177.546 176.600 -0.001 0.000 0.995 169 E CA 0.879 57.281 56.400 0.002 0.000 0.915 169 E CB 0.336 30.036 29.700 0.001 0.000 0.951 169 E HN 1.020 nan 8.360 nan 0.000 0.449 170 G N 4.587 113.391 108.800 0.006 0.000 2.176 170 G HA2 -0.329 3.637 3.960 0.010 0.000 0.253 170 G HA3 -0.329 3.637 3.960 0.010 0.000 0.253 170 G C 0.799 175.708 174.900 0.014 0.000 0.979 170 G CA 0.381 45.485 45.100 0.007 0.000 0.641 170 G HN 0.812 nan 8.290 nan 0.000 0.530 171 D N 1.558 121.973 120.400 0.025 0.000 2.203 171 D HA -0.178 4.468 4.640 0.010 0.000 0.199 171 D C 1.869 178.215 176.300 0.077 0.000 0.997 171 D CA 1.611 55.646 54.000 0.057 0.000 0.863 171 D CB -0.217 40.634 40.800 0.085 0.000 0.928 171 D HN 0.640 nan 8.370 nan 0.000 0.458 172 D N 0.129 120.558 120.400 0.048 0.000 2.371 172 D HA -0.136 4.510 4.640 0.010 0.000 0.221 172 D C 2.183 178.509 176.300 0.043 0.000 0.986 172 D CA 0.164 54.192 54.000 0.047 0.000 0.899 172 D CB -0.399 40.416 40.800 0.026 0.000 0.902 172 D HN 0.391 nan 8.370 nan 0.000 0.530 173 L N 0.197 121.438 121.223 0.031 0.000 2.477 173 L HA 0.134 4.480 4.340 0.010 0.000 0.220 173 L C 0.983 177.860 176.870 0.011 0.000 1.106 173 L CA -0.120 54.732 54.840 0.019 0.000 0.851 173 L CB 0.217 42.283 42.059 0.012 0.000 0.994 173 L HN 0.028 nan 8.230 nan 0.000 0.462 174 C N 0.609 119.918 119.300 0.015 0.000 2.443 174 C HA 0.476 4.942 4.460 0.010 0.000 0.369 174 C C 0.672 175.658 174.990 -0.008 0.000 1.241 174 C CA -1.058 57.952 59.018 -0.013 0.000 2.413 174 C CB 0.691 28.419 27.740 -0.020 0.000 2.451 174 C HN 0.267 nan 8.230 nan 0.000 0.595 175 I N 0.069 120.603 120.570 -0.060 0.000 3.264 175 I HA 0.891 5.067 4.170 0.010 0.000 0.309 175 I C 0.149 176.162 176.117 -0.174 0.000 1.099 175 I CA -0.253 61.000 61.300 -0.079 0.000 0.989 175 I CB 1.963 39.916 38.000 -0.078 0.000 1.250 175 I HN 0.706 nan 8.210 nan 0.000 0.478 176 T N -2.080 112.331 114.554 -0.239 0.000 2.724 176 T HA 0.315 4.671 4.350 0.010 0.000 0.274 176 T C 1.049 175.505 174.700 -0.407 0.000 0.984 176 T CA 0.031 61.925 62.100 -0.344 0.000 1.024 176 T CB 0.917 69.533 68.868 -0.419 0.000 1.320 176 T HN 0.908 nan 8.240 nan 0.000 0.555 177 S N 1.359 116.790 115.700 -0.448 0.000 2.372 177 S HA -0.269 4.207 4.470 0.010 0.000 0.227 177 S C 1.748 176.163 174.600 -0.310 0.000 1.044 177 S CA 1.885 59.779 58.200 -0.511 0.000 1.050 177 S CB -1.375 61.680 63.200 -0.242 0.000 0.901 177 S HN 0.698 nan 8.310 nan 0.000 0.447 178 N N 2.027 120.557 118.700 -0.283 0.000 2.091 178 N HA -0.145 4.601 4.740 0.010 0.000 0.193 178 N C 1.707 177.098 175.510 -0.197 0.000 1.021 178 N CA 2.047 54.898 53.050 -0.331 0.000 0.862 178 N CB -0.609 37.328 38.487 -0.916 0.000 1.018 178 N HN 0.667 nan 8.380 nan 0.000 0.429 179 E N 0.035 120.104 120.200 -0.218 0.000 2.230 179 E HA 0.194 4.550 4.350 0.010 0.000 0.192 179 E C 1.894 178.570 176.600 0.127 0.000 0.987 179 E CA 0.636 57.070 56.400 0.058 0.000 0.841 179 E CB -0.193 29.512 29.700 0.009 0.000 0.783 179 E HN 0.345 nan 8.360 nan 0.000 0.481 180 A N 0.368 123.126 122.820 -0.103 0.000 1.940 180 A HA -0.176 4.150 4.320 0.010 0.000 0.219 180 A C 1.582 179.197 177.584 0.051 0.000 1.176 180 A CA 1.088 53.061 52.037 -0.106 0.000 0.631 180 A CB -0.792 17.788 19.000 -0.699 0.000 0.814 180 A HN 0.252 nan 8.150 nan 0.000 0.446 181 F N -2.160 117.811 119.950 0.035 0.000 2.583 181 F HA -0.048 4.486 4.527 0.010 0.000 0.297 181 F C 1.010 176.516 175.800 -0.490 0.000 1.131 181 F CA 0.943 58.840 58.000 -0.172 0.000 1.467 181 F CB -0.277 38.533 39.000 -0.317 0.000 1.097 181 F HN 0.339 nan 8.300 nan 0.000 0.586 182 Y N -1.348 119.179 120.300 0.380 0.000 2.626 182 Y HA 0.311 4.867 4.550 0.010 0.000 0.248 182 Y C 0.451 176.543 175.900 0.321 0.000 1.147 182 Y CA -0.971 57.327 58.100 0.330 0.000 1.219 182 Y CB -0.187 38.474 38.460 0.335 0.000 1.279 182 Y HN -0.274 nan 8.280 nan 0.000 0.541 183 L N 1.623 123.112 121.223 0.444 0.000 2.559 183 L HA -0.101 4.245 4.340 0.010 0.000 0.274 183 L C 1.494 178.642 176.870 0.463 0.000 1.205 183 L CA 0.254 55.316 54.840 0.370 0.000 0.907 183 L CB 0.534 42.751 42.059 0.262 0.000 1.153 183 L HN 0.253 nan 8.230 nan 0.000 0.490 184 D N 1.919 122.482 120.400 0.271 0.000 2.123 184 D HA -0.110 4.536 4.640 0.010 0.000 0.196 184 D C 0.605 177.056 176.300 0.252 0.000 0.992 184 D CA 1.498 55.642 54.000 0.240 0.000 0.833 184 D CB 0.527 41.410 40.800 0.138 0.000 0.954 184 D HN 0.505 nan 8.370 nan 0.000 0.455 185 E N -1.312 118.917 120.200 0.048 0.000 2.408 185 E HA 0.536 4.892 4.350 0.010 0.000 0.275 185 E C -1.187 175.005 176.600 -0.680 0.000 0.935 185 E CA -0.802 55.515 56.400 -0.138 0.000 0.775 185 E CB 2.318 31.982 29.700 -0.060 0.000 1.277 185 E HN -0.013 nan 8.360 nan 0.000 0.455 186 A N 2.977 125.250 122.820 -0.912 0.000 2.450 186 A HA 0.387 4.713 4.320 0.010 0.000 0.255 186 A C -2.032 175.212 177.584 -0.567 0.000 1.096 186 A CA -0.950 50.461 52.037 -1.044 0.000 0.778 186 A CB -0.344 18.302 19.000 -0.590 0.000 1.031 186 A HN 0.206 nan 8.150 nan 0.000 0.494 187 P HA 0.107 nan 4.420 nan 0.000 0.271 187 P C 0.194 177.332 177.300 -0.269 0.000 1.216 187 P CA -0.161 62.679 63.100 -0.433 0.000 0.776 187 P CB 1.046 32.413 31.700 -0.555 0.000 0.881 188 K N 1.786 122.092 120.400 -0.157 0.000 2.155 188 K HA -0.007 4.319 4.320 0.010 0.000 0.203 188 K C 0.733 177.301 176.600 -0.053 0.000 1.052 188 K CA 0.914 57.153 56.287 -0.081 0.000 0.948 188 K CB 0.244 32.711 32.500 -0.055 0.000 0.728 188 K HN 0.442 nan 8.250 nan 0.000 0.448 189 R N -0.427 120.042 120.500 -0.051 0.000 2.561 189 R HA 0.495 4.842 4.340 0.010 0.000 0.297 189 R C -1.500 174.839 176.300 0.065 0.000 0.969 189 R CA -0.502 55.628 56.100 0.050 0.000 0.879 189 R CB 2.215 32.539 30.300 0.040 0.000 1.178 189 R HN 0.003 nan 8.270 nan 0.000 0.445 190 A N 2.828 125.710 122.820 0.103 0.000 2.520 190 A HA 0.590 4.916 4.320 0.010 0.000 0.298 190 A C -1.866 175.592 177.584 -0.209 0.000 1.051 190 A CA -0.614 51.360 52.037 -0.104 0.000 0.690 190 A CB 1.714 20.522 19.000 -0.320 0.000 1.281 190 A HN 0.503 nan 8.150 nan 0.000 0.402 191 L N 2.047 123.004 121.223 -0.444 0.000 2.343 191 L HA 0.646 4.992 4.340 0.010 0.000 0.278 191 L C -1.085 175.654 176.870 -0.219 0.000 0.996 191 L CA -0.227 54.280 54.840 -0.554 0.000 0.831 191 L CB 1.133 42.605 42.059 -0.977 0.000 1.232 191 L HN 0.641 nan 8.230 nan 0.000 0.413 192 C N 5.287 124.533 119.300 -0.091 0.000 2.203 192 C HA 0.477 4.943 4.460 0.010 0.000 0.325 192 C C 0.249 175.222 174.990 -0.029 0.000 1.156 192 C CA -1.032 57.971 59.018 -0.025 0.000 1.597 192 C CB -0.032 27.730 27.740 0.038 0.000 2.148 192 C HN 0.537 nan 8.230 nan 0.000 0.472 193 V N 4.248 124.138 119.914 -0.041 0.000 2.389 193 V HA 0.755 4.881 4.120 0.010 0.000 0.264 193 V C 0.759 176.857 176.094 0.006 0.000 1.049 193 V CA 0.691 62.992 62.300 0.001 0.000 0.932 193 V CB 0.247 32.063 31.823 -0.012 0.000 1.011 193 V HN 1.171 nan 8.190 nan 0.000 0.475 194 G N 3.359 112.194 108.800 0.057 0.000 2.343 194 G HA2 0.423 4.389 3.960 0.010 0.000 0.298 194 G HA3 0.423 4.389 3.960 0.010 0.000 0.298 194 G C -0.034 174.841 174.900 -0.043 0.000 1.644 194 G CA -0.236 44.885 45.100 0.035 0.000 0.958 194 G HN 0.890 nan 8.290 nan 0.000 0.702 195 G N -0.604 108.052 108.800 -0.241 0.000 3.651 195 G HA2 0.624 4.590 3.960 0.010 0.000 0.279 195 G HA3 0.624 4.590 3.960 0.010 0.000 0.279 195 G C 0.724 175.369 174.900 -0.424 0.000 1.024 195 G CA 1.038 45.745 45.100 -0.656 0.000 0.813 195 G HN 1.196 nan 8.290 nan 0.000 0.518 196 G N -0.382 108.287 108.800 -0.219 0.000 2.537 196 G HA2 0.382 4.349 3.960 0.010 0.000 0.297 196 G HA3 0.382 4.349 3.960 0.010 0.000 0.297 196 G C 0.804 175.645 174.900 -0.097 0.000 1.310 196 G CA -0.272 44.763 45.100 -0.108 0.000 1.027 196 G HN 0.280 nan 8.290 nan 0.000 0.505 197 Y N -1.147 119.096 120.300 -0.096 0.000 2.293 197 Y HA 0.034 4.591 4.550 0.011 0.000 0.291 197 Y C 2.248 178.122 175.900 -0.044 0.000 1.137 197 Y CA 1.145 59.178 58.100 -0.111 0.000 1.202 197 Y CB -0.427 37.984 38.460 -0.082 0.000 0.990 197 Y HN 0.219 nan 8.280 nan 0.000 0.537 198 I N 0.167 120.324 120.570 -0.688 0.000 2.252 198 I HA -0.270 3.906 4.170 0.010 0.000 0.245 198 I C 2.845 178.905 176.117 -0.095 0.000 1.102 198 I CA 1.641 62.694 61.300 -0.412 0.000 1.385 198 I CB -0.618 37.120 38.000 -0.437 0.000 1.064 198 I HN 0.391 nan 8.210 nan 0.000 0.414 199 S N 1.141 116.771 115.700 -0.115 0.000 2.348 199 S HA -0.144 4.332 4.470 0.010 0.000 0.221 199 S C 2.116 176.697 174.600 -0.032 0.000 1.033 199 S CA 1.220 59.390 58.200 -0.050 0.000 1.010 199 S CB -0.142 63.013 63.200 -0.076 0.000 0.891 199 S HN 0.234 nan 8.310 nan 0.000 0.442 200 I N 1.945 122.472 120.570 -0.072 0.000 2.208 200 I HA -0.149 4.028 4.170 0.010 0.000 0.245 200 I C 2.419 178.497 176.117 -0.065 0.000 1.097 200 I CA 1.503 62.761 61.300 -0.071 0.000 1.363 200 I CB -1.702 36.236 38.000 -0.103 0.000 1.051 200 I HN 0.482 nan 8.210 nan 0.000 0.413 201 E N 0.159 120.313 120.200 -0.077 0.000 2.051 201 E HA -0.209 4.147 4.350 0.010 0.000 0.192 201 E C 2.268 178.688 176.600 -0.300 0.000 0.991 201 E CA 1.214 57.526 56.400 -0.146 0.000 0.799 201 E CB -0.199 29.422 29.700 -0.133 0.000 0.748 201 E HN 0.307 nan 8.360 nan 0.000 0.449 202 F N 0.942 120.756 119.950 -0.227 0.000 2.113 202 F HA -0.091 4.442 4.527 0.010 0.000 0.297 202 F C 2.434 178.029 175.800 -0.342 0.000 1.103 202 F CA 1.066 58.815 58.000 -0.418 0.000 1.248 202 F CB -0.593 38.108 39.000 -0.499 0.000 0.999 202 F HN -0.030 nan 8.300 nan 0.000 0.475 203 A N 0.031 122.868 122.820 0.028 0.000 1.997 203 A HA -0.202 4.124 4.320 0.010 0.000 0.221 203 A C 2.499 180.121 177.584 0.062 0.000 1.172 203 A CA 2.027 54.121 52.037 0.096 0.000 0.645 203 A CB -1.621 17.414 19.000 0.058 0.000 0.813 203 A HN 0.442 nan 8.150 nan 0.000 0.454 204 G N -0.642 108.146 108.800 -0.020 0.000 2.430 204 G HA2 -0.017 3.949 3.960 0.010 0.000 0.216 204 G HA3 -0.017 3.949 3.960 0.010 0.000 0.216 204 G C 1.489 176.400 174.900 0.018 0.000 1.146 204 G CA 0.824 45.921 45.100 -0.005 0.000 0.793 204 G HN 0.479 nan 8.290 nan 0.000 0.537 205 I N -0.012 120.510 120.570 -0.079 0.000 2.252 205 I HA -0.087 4.090 4.170 0.010 0.000 0.245 205 I C 2.325 178.608 176.117 0.277 0.000 1.102 205 I CA 0.727 62.029 61.300 0.004 0.000 1.385 205 I CB -0.175 37.637 38.000 -0.313 0.000 1.064 205 I HN 0.020 nan 8.210 nan 0.000 0.414 206 F N 0.774 120.854 119.950 0.217 0.000 2.146 206 F HA -0.175 4.359 4.527 0.011 0.000 0.298 206 F C 2.385 178.263 175.800 0.130 0.000 1.096 206 F CA 1.084 59.182 58.000 0.164 0.000 1.275 206 F CB -1.399 37.649 39.000 0.080 0.000 1.008 206 F HN 0.194 nan 8.300 nan 0.000 0.480 207 N N 0.229 119.093 118.700 0.273 0.000 2.205 207 N HA -0.183 4.563 4.740 0.010 0.000 0.186 207 N C 1.806 177.386 175.510 0.117 0.000 1.015 207 N CA 1.127 54.269 53.050 0.153 0.000 0.862 207 N CB 0.027 38.569 38.487 0.092 0.000 0.986 207 N HN 0.253 nan 8.380 nan 0.000 0.429 208 A N -0.603 122.291 122.820 0.123 0.000 1.975 208 A HA -0.005 4.321 4.320 0.010 0.000 0.215 208 A C 1.100 178.628 177.584 -0.093 0.000 1.170 208 A CA 0.569 52.590 52.037 -0.028 0.000 0.656 208 A CB -0.368 18.554 19.000 -0.129 0.000 0.821 208 A HN 0.410 nan 8.150 nan 0.000 0.449 209 Y N 0.899 121.332 120.300 0.222 0.000 2.457 209 Y HA 0.132 4.688 4.550 0.010 0.000 0.263 209 Y C 0.936 176.922 175.900 0.143 0.000 1.164 209 Y CA 0.081 58.332 58.100 0.253 0.000 1.274 209 Y CB 0.103 38.865 38.460 0.503 0.000 1.097 209 Y HN 0.313 nan 8.280 nan 0.000 0.523 210 K N 1.001 121.519 120.400 0.197 0.000 2.326 210 K HA 0.526 4.852 4.320 0.010 0.000 0.275 210 K C 0.223 176.859 176.600 0.060 0.000 1.018 210 K CA -0.287 56.048 56.287 0.080 0.000 0.962 210 K CB 1.018 33.550 32.500 0.054 0.000 0.953 210 K HN 0.027 nan 8.250 nan 0.000 0.475 211 A N 3.452 126.291 122.820 0.030 0.000 2.520 211 A HA 0.054 4.380 4.320 0.010 0.000 0.235 211 A C 0.026 177.623 177.584 0.022 0.000 1.065 211 A CA -0.381 51.673 52.037 0.029 0.000 0.764 211 A CB 0.125 19.132 19.000 0.011 0.000 1.002 211 A HN 0.745 nan 8.150 nan 0.000 0.502 212 R N 0.522 121.036 120.500 0.022 0.000 2.585 212 R HA 0.256 4.602 4.340 0.010 0.000 0.275 212 R C 1.376 177.682 176.300 0.010 0.000 1.018 212 R CA 1.075 57.185 56.100 0.017 0.000 1.072 212 R CB -0.597 29.713 30.300 0.016 0.000 0.953 212 R HN 1.827 nan 8.270 nan 0.000 0.419 213 G N 1.050 109.855 108.800 0.008 0.000 2.179 213 G HA2 -0.246 3.720 3.960 0.010 0.000 0.260 213 G HA3 -0.246 3.720 3.960 0.010 0.000 0.260 213 G C 0.609 175.510 174.900 0.002 0.000 0.977 213 G CA 0.223 45.324 45.100 0.003 0.000 0.641 213 G HN 0.903 nan 8.290 nan 0.000 0.533 214 G N -0.958 107.846 108.800 0.006 0.000 2.621 214 G HA2 0.624 4.590 3.960 0.010 0.000 0.271 214 G HA3 0.624 4.590 3.960 0.010 0.000 0.271 214 G C -0.191 174.720 174.900 0.019 0.000 1.236 214 G CA 0.632 45.735 45.100 0.006 0.000 0.958 214 G HN 1.129 nan 8.290 nan 0.000 0.512 215 Q N -1.520 118.299 119.800 0.032 0.000 2.320 215 Q HA 0.498 4.844 4.340 0.010 0.000 0.272 215 Q C -1.659 174.398 176.000 0.095 0.000 1.023 215 Q CA -0.618 55.221 55.803 0.058 0.000 0.855 215 Q CB 2.289 31.062 28.738 0.058 0.000 1.367 215 Q HN 0.471 nan 8.270 nan 0.000 0.406 216 V N 3.431 123.399 119.914 0.091 0.000 2.378 216 V HA 0.530 4.656 4.120 0.010 0.000 0.288 216 V C -0.924 175.219 176.094 0.080 0.000 1.016 216 V CA -0.683 61.675 62.300 0.097 0.000 0.840 216 V CB 1.580 33.472 31.823 0.116 0.000 0.994 216 V HN 0.805 nan 8.190 nan 0.000 0.431 217 D N 3.576 124.014 120.400 0.064 0.000 2.252 217 D HA 0.625 5.271 4.640 0.010 0.000 0.245 217 D C -0.675 175.617 176.300 -0.014 0.000 1.009 217 D CA -0.227 53.795 54.000 0.037 0.000 0.870 217 D CB 2.665 43.519 40.800 0.091 0.000 1.251 217 D HN 0.414 nan 8.370 nan 0.000 0.460 218 L N 1.613 122.833 121.223 -0.005 0.000 2.345 218 L HA 0.604 4.950 4.340 0.010 0.000 0.274 218 L C -0.792 176.086 176.870 0.014 0.000 0.999 218 L CA -0.521 54.320 54.840 0.001 0.000 0.849 218 L CB 0.991 43.053 42.059 0.004 0.000 1.220 218 L HN 0.437 nan 8.230 nan 0.000 0.422 219 A N 4.182 127.021 122.820 0.032 0.000 2.290 219 A HA 0.588 4.914 4.320 0.010 0.000 0.310 219 A C -1.629 176.045 177.584 0.151 0.000 1.202 219 A CA -0.215 51.863 52.037 0.068 0.000 0.837 219 A CB 0.648 19.733 19.000 0.142 0.000 1.139 219 A HN 0.609 nan 8.150 nan 0.000 0.509 220 Y N 1.661 121.945 120.300 -0.028 0.000 2.441 220 Y HA 0.406 4.962 4.550 0.011 0.000 0.334 220 Y C 0.774 176.649 175.900 -0.042 0.000 1.061 220 Y CA -1.147 56.932 58.100 -0.034 0.000 1.032 220 Y CB 1.553 39.980 38.460 -0.056 0.000 1.266 220 Y HN 0.791 nan 8.280 nan 0.000 0.441 221 R N 2.441 122.598 120.500 -0.572 0.000 2.189 221 R HA 0.036 4.383 4.340 0.010 0.000 0.223 221 R C 0.820 176.696 176.300 -0.707 0.000 1.092 221 R CA 1.002 56.816 56.100 -0.477 0.000 0.989 221 R CB -0.138 30.002 30.300 -0.268 0.000 0.876 221 R HN 0.895 nan 8.270 nan 0.000 0.457 222 G N -0.579 107.298 108.800 -1.539 0.000 2.510 222 G HA2 0.008 3.974 3.960 0.010 0.000 0.280 222 G HA3 0.008 3.974 3.960 0.010 0.000 0.280 222 G C -0.281 174.098 174.900 -0.868 0.000 1.386 222 G CA -0.396 44.091 45.100 -1.023 0.000 1.047 222 G HN 0.067 nan 8.290 nan 0.000 0.527 223 D N -1.034 119.082 120.400 -0.474 0.000 2.197 223 D HA 0.087 4.733 4.640 0.010 0.000 0.212 223 D C 0.831 177.085 176.300 -0.077 0.000 0.963 223 D CA 0.879 54.646 54.000 -0.388 0.000 0.864 223 D CB 0.159 40.931 40.800 -0.047 0.000 1.009 223 D HN 0.172 nan 8.370 nan 0.000 0.479 224 M N 0.894 120.555 119.600 0.101 0.000 2.393 224 M HA 0.342 4.828 4.480 0.010 0.000 0.299 224 M C -0.901 175.478 176.300 0.133 0.000 1.103 224 M CA -0.922 54.445 55.300 0.112 0.000 0.910 224 M CB 2.607 35.245 32.600 0.063 0.000 1.659 224 M HN -0.091 nan 8.290 nan 0.000 0.445 225 I N 1.344 121.911 120.570 -0.005 0.000 2.938 225 I HA 0.228 4.404 4.170 0.010 0.000 0.285 225 I C -0.111 175.874 176.117 -0.220 0.000 1.182 225 I CA -0.508 60.631 61.300 -0.268 0.000 1.388 225 I CB 0.391 38.272 38.000 -0.198 0.000 1.390 225 I HN 0.853 nan 8.210 nan 0.000 0.600 226 L N 1.975 123.016 121.223 -0.302 0.000 3.550 226 L HA -0.171 4.176 4.340 0.010 0.000 0.523 226 L C 0.593 177.545 176.870 0.136 0.000 1.312 226 L CA 0.314 55.073 54.840 -0.135 0.000 0.864 226 L CB -1.116 40.751 42.059 -0.319 0.000 1.592 226 L HN 0.843 nan 8.230 nan 0.000 0.859 227 R N 0.931 121.473 120.500 0.070 0.000 2.585 227 R HA 0.275 4.621 4.340 0.010 0.000 0.275 227 R C 1.385 177.797 176.300 0.187 0.000 1.018 227 R CA 1.394 57.572 56.100 0.130 0.000 1.072 227 R CB 0.458 30.829 30.300 0.119 0.000 0.953 227 R HN 0.558 nan 8.270 nan 0.000 0.419 228 G N 3.009 111.870 108.800 0.102 0.000 2.234 228 G HA2 -0.268 3.698 3.960 0.010 0.000 0.235 228 G HA3 -0.268 3.698 3.960 0.010 0.000 0.235 228 G C -0.221 174.555 174.900 -0.206 0.000 0.997 228 G CA -0.039 45.037 45.100 -0.041 0.000 0.623 228 G HN 0.505 nan 8.290 nan 0.000 0.514 229 F N 1.282 121.222 119.950 -0.017 0.000 2.375 229 F HA 0.576 5.109 4.527 0.011 0.000 0.317 229 F C 0.856 176.610 175.800 -0.076 0.000 1.124 229 F CA -0.635 57.346 58.000 -0.031 0.000 1.050 229 F CB 0.453 39.435 39.000 -0.030 0.000 1.314 229 F HN 0.078 nan 8.300 nan 0.000 0.511 230 D N -0.094 120.316 120.400 0.018 0.000 2.531 230 D HA 0.001 4.647 4.640 0.010 0.000 0.239 230 D C 0.721 177.024 176.300 0.005 0.000 1.144 230 D CA 0.422 54.349 54.000 -0.122 0.000 0.869 230 D CB 0.808 41.507 40.800 -0.169 0.000 1.160 230 D HN 0.475 nan 8.370 nan 0.000 0.484 231 S N 3.060 118.763 115.700 0.004 0.000 2.399 231 S HA -0.157 4.319 4.470 0.010 0.000 0.231 231 S C 1.577 176.194 174.600 0.029 0.000 1.022 231 S CA 0.514 58.733 58.200 0.032 0.000 0.983 231 S CB -0.139 63.086 63.200 0.040 0.000 0.803 231 S HN 0.572 nan 8.310 nan 0.000 0.480 232 E N 1.179 121.396 120.200 0.028 0.000 2.047 232 E HA 0.004 4.360 4.350 0.010 0.000 0.191 232 E C 2.023 178.631 176.600 0.013 0.000 0.987 232 E CA 0.643 57.059 56.400 0.027 0.000 0.799 232 E CB -0.447 29.280 29.700 0.044 0.000 0.752 232 E HN 0.303 nan 8.360 nan 0.000 0.449 233 L N 0.916 122.147 121.223 0.012 0.000 2.131 233 L HA -0.148 4.198 4.340 0.010 0.000 0.210 233 L C 2.308 179.167 176.870 -0.018 0.000 1.092 233 L CA 1.427 56.264 54.840 -0.006 0.000 0.759 233 L CB -0.543 41.526 42.059 0.015 0.000 0.903 233 L HN 0.025 nan 8.230 nan 0.000 0.435 234 R N -0.813 119.688 120.500 0.001 0.000 2.073 234 R HA -0.157 4.189 4.340 0.010 0.000 0.229 234 R C 2.221 178.511 176.300 -0.018 0.000 1.120 234 R CA 1.105 57.195 56.100 -0.017 0.000 0.967 234 R CB -0.260 30.047 30.300 0.012 0.000 0.862 234 R HN 0.122 nan 8.270 nan 0.000 0.436 235 K N 0.836 121.235 120.400 -0.002 0.000 2.032 235 K HA -0.253 4.074 4.320 0.010 0.000 0.209 235 K C 2.205 178.800 176.600 -0.008 0.000 1.048 235 K CA 1.744 58.031 56.287 0.000 0.000 0.927 235 K CB -0.017 32.489 32.500 0.009 0.000 0.712 235 K HN -0.050 nan 8.250 nan 0.000 0.441 236 Q N 0.086 119.878 119.800 -0.013 0.000 2.083 236 Q HA -0.055 4.291 4.340 0.010 0.000 0.198 236 Q C 1.924 177.908 176.000 -0.027 0.000 0.969 236 Q CA 1.359 57.152 55.803 -0.018 0.000 0.838 236 Q CB -0.332 28.390 28.738 -0.027 0.000 0.900 236 Q HN 0.368 nan 8.270 nan 0.000 0.436 237 L N 0.021 121.216 121.223 -0.046 0.000 2.012 237 L HA -0.153 4.194 4.340 0.010 0.000 0.210 237 L C 1.961 178.806 176.870 -0.042 0.000 1.073 237 L CA 2.454 57.259 54.840 -0.058 0.000 0.748 237 L CB -1.129 40.873 42.059 -0.095 0.000 0.891 237 L HN 0.240 nan 8.230 nan 0.000 0.431 238 T N -0.352 114.178 114.554 -0.040 0.000 2.699 238 T HA -0.177 4.179 4.350 0.010 0.000 0.268 238 T C 1.745 176.431 174.700 -0.023 0.000 1.036 238 T CA 1.658 63.739 62.100 -0.032 0.000 1.147 238 T CB -0.265 68.590 68.868 -0.022 0.000 0.862 238 T HN 0.374 nan 8.240 nan 0.000 0.446 239 E N 1.380 121.571 120.200 -0.015 0.000 2.072 239 E HA -0.073 4.283 4.350 0.010 0.000 0.191 239 E C 2.351 178.944 176.600 -0.011 0.000 0.985 239 E CA 1.039 57.432 56.400 -0.012 0.000 0.801 239 E CB -0.353 29.348 29.700 0.001 0.000 0.750 239 E HN 0.608 nan 8.360 nan 0.000 0.452 240 Q N 0.002 119.818 119.800 0.026 0.000 2.291 240 Q HA 0.012 4.358 4.340 0.010 0.000 0.205 240 Q C 2.270 178.283 176.000 0.022 0.000 0.970 240 Q CA 0.394 56.254 55.803 0.095 0.000 0.876 240 Q CB 0.070 28.895 28.738 0.145 0.000 0.935 240 Q HN 0.258 nan 8.270 nan 0.000 0.455 241 L N -0.108 121.107 121.223 -0.014 0.000 2.109 241 L HA -0.138 4.208 4.340 0.010 0.000 0.207 241 L C 2.317 179.154 176.870 -0.056 0.000 1.086 241 L CA 1.132 55.956 54.840 -0.028 0.000 0.760 241 L CB -0.246 41.795 42.059 -0.030 0.000 0.910 241 L HN 0.193 nan 8.230 nan 0.000 0.437 242 R N -0.166 120.294 120.500 -0.067 0.000 2.115 242 R HA -0.067 4.279 4.340 0.010 0.000 0.230 242 R C 2.336 178.546 176.300 -0.150 0.000 1.111 242 R CA 1.129 57.179 56.100 -0.084 0.000 0.976 242 R CB -0.292 29.969 30.300 -0.064 0.000 0.870 242 R HN 0.294 nan 8.270 nan 0.000 0.445 243 A N 1.036 123.712 122.820 -0.239 0.000 2.015 243 A HA -0.135 4.191 4.320 0.010 0.000 0.219 243 A C 1.690 178.968 177.584 -0.509 0.000 1.163 243 A CA 1.264 53.011 52.037 -0.483 0.000 0.646 243 A CB -0.262 18.208 19.000 -0.882 0.000 0.806 243 A HN 0.183 nan 8.150 nan 0.000 0.448 244 N N -1.141 117.374 118.700 -0.308 0.000 2.322 244 N HA 0.199 4.945 4.740 0.010 0.000 0.194 244 N C 0.915 176.371 175.510 -0.090 0.000 1.126 244 N CA 1.035 53.987 53.050 -0.162 0.000 0.845 244 N CB 0.241 38.711 38.487 -0.028 0.000 0.976 244 N HN 0.540 nan 8.380 nan 0.000 0.475 245 G N -0.123 108.617 108.800 -0.100 0.000 2.159 245 G HA2 -0.227 3.739 3.960 0.010 0.000 0.227 245 G HA3 -0.227 3.739 3.960 0.010 0.000 0.227 245 G C 0.020 174.905 174.900 -0.024 0.000 0.986 245 G CA -0.070 44.998 45.100 -0.054 0.000 0.651 245 G HN 0.273 nan 8.290 nan 0.000 0.523 246 I N 0.787 121.343 120.570 -0.023 0.000 2.519 246 I HA 0.238 4.414 4.170 0.010 0.000 0.287 246 I C 0.358 176.471 176.117 -0.007 0.000 1.047 246 I CA -0.763 60.537 61.300 -0.001 0.000 1.381 246 I CB 1.102 39.105 38.000 0.005 0.000 1.417 246 I HN 0.054 nan 8.210 nan 0.000 0.540 247 N N 5.741 124.446 118.700 0.008 0.000 2.645 247 N HA 0.159 4.905 4.740 0.010 0.000 0.233 247 N C -0.940 174.566 175.510 -0.007 0.000 1.058 247 N CA -0.339 52.712 53.050 0.001 0.000 0.942 247 N CB 0.711 39.209 38.487 0.019 0.000 1.210 247 N HN 0.275 nan 8.380 nan 0.000 0.512 248 V N 5.129 125.034 119.914 -0.014 0.000 2.381 248 V HA 0.170 4.296 4.120 0.010 0.000 0.257 248 V C 0.819 176.903 176.094 -0.017 0.000 1.057 248 V CA -0.198 62.095 62.300 -0.011 0.000 1.013 248 V CB -0.536 31.280 31.823 -0.011 0.000 1.069 248 V HN 0.378 nan 8.190 nan 0.000 0.484 249 R N 3.164 123.648 120.500 -0.027 0.000 2.296 249 R HA 0.340 4.686 4.340 0.010 0.000 0.327 249 R C 0.246 176.527 176.300 -0.031 0.000 1.137 249 R CA -0.221 55.842 56.100 -0.062 0.000 1.020 249 R CB 0.787 30.999 30.300 -0.147 0.000 1.110 249 R HN 0.561 nan 8.270 nan 0.000 0.499 250 T N 0.832 115.371 114.554 -0.024 0.000 2.913 250 T HA 0.086 4.443 4.350 0.010 0.000 0.287 250 T C 0.231 174.896 174.700 -0.059 0.000 1.008 250 T CA -0.148 61.916 62.100 -0.060 0.000 1.067 250 T CB 0.297 69.132 68.868 -0.055 0.000 0.996 250 T HN 0.802 nan 8.240 nan 0.000 0.513 251 H N -0.537 118.457 119.070 -0.126 0.000 2.791 251 H HA -0.134 4.428 4.556 0.010 0.000 0.302 251 H C -0.038 175.233 175.328 -0.096 0.000 1.198 251 H CA 0.710 56.682 56.048 -0.127 0.000 1.145 251 H CB -0.547 29.165 29.762 -0.084 0.000 1.385 251 H HN 0.316 nan 8.280 nan 0.000 0.409 252 E N 0.178 120.367 120.200 -0.019 0.000 2.336 252 E HA 0.685 5.041 4.350 0.010 0.000 0.267 252 E C -0.838 175.822 176.600 0.100 0.000 0.906 252 E CA -1.136 55.265 56.400 0.001 0.000 0.781 252 E CB 1.563 31.173 29.700 -0.150 0.000 1.261 252 E HN 0.301 nan 8.360 nan 0.000 0.436 253 N N 1.438 120.313 118.700 0.292 0.000 2.710 253 N HA 0.379 5.125 4.740 0.010 0.000 0.257 253 N C -3.031 172.650 175.510 0.286 0.000 1.140 253 N CA -1.342 51.862 53.050 0.256 0.000 0.953 253 N CB 1.897 40.450 38.487 0.109 0.000 1.664 253 N HN 0.180 nan 8.380 nan 0.000 0.497 254 P HA 0.218 nan 4.420 nan 0.000 0.268 254 P C -0.565 176.679 177.300 -0.095 0.000 1.204 254 P CA -0.018 62.953 63.100 -0.214 0.000 0.768 254 P CB 0.978 32.558 31.700 -0.199 0.000 0.842 255 A N 3.928 126.671 122.820 -0.127 0.000 1.993 255 A HA 0.162 4.489 4.320 0.010 0.000 0.207 255 A C 0.527 178.075 177.584 -0.060 0.000 1.224 255 A CA 1.076 53.082 52.037 -0.052 0.000 0.749 255 A CB -0.153 18.832 19.000 -0.025 0.000 0.884 255 A HN 0.578 nan 8.150 nan 0.000 0.467 256 K N -1.244 119.094 120.400 -0.103 0.000 2.598 256 K HA 0.529 4.855 4.320 0.010 0.000 0.271 256 K C -2.148 174.393 176.600 -0.097 0.000 0.947 256 K CA -0.677 55.567 56.287 -0.071 0.000 0.854 256 K CB 1.508 33.990 32.500 -0.030 0.000 1.401 256 K HN -0.049 nan 8.250 nan 0.000 0.415 257 V N 2.133 122.011 119.914 -0.060 0.000 2.487 257 V HA 0.531 4.657 4.120 0.010 0.000 0.298 257 V C -0.172 175.922 176.094 0.001 0.000 1.028 257 V CA -0.372 61.898 62.300 -0.049 0.000 0.860 257 V CB 1.392 33.184 31.823 -0.050 0.000 0.991 257 V HN 1.004 nan 8.190 nan 0.000 0.427 258 T N 1.226 115.802 114.554 0.037 0.000 2.940 258 T HA 0.662 5.018 4.350 0.010 0.000 0.288 258 T C -0.619 174.113 174.700 0.054 0.000 1.045 258 T CA -0.967 61.162 62.100 0.049 0.000 1.018 258 T CB 2.132 71.038 68.868 0.062 0.000 1.151 258 T HN 0.518 nan 8.240 nan 0.000 0.529 259 K N 1.346 121.765 120.400 0.031 0.000 2.211 259 K HA 0.314 4.641 4.320 0.010 0.000 0.275 259 K C 0.030 176.638 176.600 0.013 0.000 1.024 259 K CA -0.631 55.670 56.287 0.023 0.000 0.887 259 K CB 0.498 33.005 32.500 0.012 0.000 1.084 259 K HN 0.546 nan 8.250 nan 0.000 0.463 260 N N 1.784 120.493 118.700 0.015 0.000 2.381 260 N HA 0.037 4.783 4.740 0.010 0.000 0.254 260 N C 0.786 176.289 175.510 -0.013 0.000 1.264 260 N CA 0.233 53.278 53.050 -0.008 0.000 0.942 260 N CB 1.282 39.766 38.487 -0.005 0.000 1.190 260 N HN 0.721 nan 8.380 nan 0.000 0.495 261 A N 0.861 123.668 122.820 -0.022 0.000 1.933 261 A HA -0.199 4.127 4.320 0.010 0.000 0.218 261 A C 1.097 178.673 177.584 -0.014 0.000 1.175 261 A CA 1.847 53.874 52.037 -0.018 0.000 0.628 261 A CB -0.453 18.533 19.000 -0.022 0.000 0.814 261 A HN 0.795 nan 8.150 nan 0.000 0.444 262 D N -1.759 118.632 120.400 -0.015 0.000 2.338 262 D HA 0.283 4.929 4.640 0.010 0.000 0.239 262 D C 1.153 177.446 176.300 -0.011 0.000 1.095 262 D CA 0.873 54.864 54.000 -0.014 0.000 0.888 262 D CB -0.767 40.023 40.800 -0.017 0.000 0.899 262 D HN 0.772 nan 8.370 nan 0.000 0.525 263 G N 0.003 108.798 108.800 -0.007 0.000 2.199 263 G HA2 -0.307 3.659 3.960 0.010 0.000 0.254 263 G HA3 -0.307 3.659 3.960 0.010 0.000 0.254 263 G C 0.606 175.504 174.900 -0.003 0.000 0.982 263 G CA 0.619 45.717 45.100 -0.004 0.000 0.632 263 G HN 0.800 nan 8.290 nan 0.000 0.529 264 T N -1.436 113.116 114.554 -0.004 0.000 2.766 264 T HA 0.658 5.014 4.350 0.010 0.000 0.295 264 T C 0.267 174.982 174.700 0.024 0.000 1.024 264 T CA -0.103 61.999 62.100 0.002 0.000 1.018 264 T CB 1.532 70.396 68.868 -0.007 0.000 1.002 264 T HN 0.299 nan 8.240 nan 0.000 0.532 265 R N 0.680 121.206 120.500 0.043 0.000 2.294 265 R HA 0.429 4.775 4.340 0.010 0.000 0.319 265 R C -0.855 175.501 176.300 0.093 0.000 0.984 265 R CA -0.648 55.490 56.100 0.063 0.000 0.861 265 R CB 0.410 30.745 30.300 0.059 0.000 1.104 265 R HN 0.860 nan 8.270 nan 0.000 0.451 266 H N 2.030 121.094 119.070 -0.010 0.000 2.556 266 H HA 0.465 5.027 4.556 0.010 0.000 0.310 266 H C -0.931 174.378 175.328 -0.032 0.000 1.057 266 H CA -0.520 55.512 56.048 -0.027 0.000 1.264 266 H CB 0.670 30.411 29.762 -0.035 0.000 1.404 266 H HN 0.252 nan 8.280 nan 0.000 0.462 267 V N 6.435 126.095 119.914 -0.423 0.000 2.427 267 V HA 0.305 4.431 4.120 0.010 0.000 0.286 267 V C -0.233 175.491 176.094 -0.616 0.000 1.034 267 V CA -0.845 61.190 62.300 -0.441 0.000 0.893 267 V CB 1.511 33.094 31.823 -0.400 0.000 0.982 267 V HN 0.566 nan 8.190 nan 0.000 0.452 268 V N 4.749 124.389 119.914 -0.458 0.000 2.483 268 V HA 0.542 4.668 4.120 0.010 0.000 0.295 268 V C -0.496 175.365 176.094 -0.388 0.000 1.035 268 V CA -0.464 61.663 62.300 -0.288 0.000 0.896 268 V CB 1.577 33.351 31.823 -0.081 0.000 0.986 268 V HN 0.646 nan 8.190 nan 0.000 0.447 269 F N 1.212 121.151 119.950 -0.018 0.000 2.440 269 F HA 0.413 4.946 4.527 0.010 0.000 0.328 269 F C 1.534 177.335 175.800 0.002 0.000 1.070 269 F CA -0.608 57.390 58.000 -0.004 0.000 1.011 269 F CB 1.282 40.284 39.000 0.003 0.000 1.226 269 F HN 0.551 nan 8.300 nan 0.000 0.491 270 E N -0.026 120.298 120.200 0.206 0.000 2.333 270 E HA -0.149 4.207 4.350 0.010 0.000 0.198 270 E C 1.731 178.393 176.600 0.103 0.000 1.007 270 E CA 1.364 57.832 56.400 0.113 0.000 0.845 270 E CB -0.074 29.678 29.700 0.086 0.000 0.766 270 E HN 0.588 nan 8.360 nan 0.000 0.507 271 S N -1.099 114.683 115.700 0.137 0.000 2.562 271 S HA 0.155 4.631 4.470 0.010 0.000 0.221 271 S C 1.621 176.269 174.600 0.080 0.000 0.975 271 S CA 0.418 58.664 58.200 0.077 0.000 0.918 271 S CB 0.538 63.760 63.200 0.036 0.000 0.772 271 S HN 0.376 nan 8.310 nan 0.000 0.531 272 G N 1.046 109.917 108.800 0.118 0.000 2.284 272 G HA2 -0.149 3.817 3.960 0.010 0.000 0.230 272 G HA3 -0.149 3.817 3.960 0.010 0.000 0.230 272 G C 0.404 175.384 174.900 0.133 0.000 1.021 272 G CA -0.124 45.036 45.100 0.099 0.000 0.619 272 G HN 1.372 nan 8.290 nan 0.000 0.510 273 A N 0.361 123.279 122.820 0.164 0.000 2.555 273 A HA 0.533 4.859 4.320 0.010 0.000 0.233 273 A C 0.393 178.187 177.584 0.349 0.000 1.060 273 A CA 1.450 53.602 52.037 0.192 0.000 0.759 273 A CB 0.103 19.146 19.000 0.072 0.000 0.995 273 A HN 0.680 nan 8.150 nan 0.000 0.506 274 E N -0.648 119.694 120.200 0.237 0.000 2.416 274 E HA 0.758 5.115 4.350 0.010 0.000 0.273 274 E C -0.616 176.033 176.600 0.081 0.000 0.935 274 E CA -0.385 56.075 56.400 0.100 0.000 0.784 274 E CB 2.379 32.099 29.700 0.035 0.000 1.301 274 E HN 1.175 nan 8.360 nan 0.000 0.454 275 A N 1.246 123.987 122.820 -0.132 0.000 2.544 275 A HA 0.565 4.892 4.320 0.010 0.000 0.291 275 A C -1.928 175.435 177.584 -0.368 0.000 1.055 275 A CA -0.885 51.038 52.037 -0.190 0.000 0.651 275 A CB 1.333 20.262 19.000 -0.118 0.000 1.296 275 A HN 0.577 nan 8.150 nan 0.000 0.431 276 D N -0.420 119.691 120.400 -0.482 0.000 2.481 276 D HA 0.690 5.336 4.640 0.010 0.000 0.244 276 D C -1.482 174.451 176.300 -0.611 0.000 1.057 276 D CA 0.119 53.932 54.000 -0.310 0.000 0.848 276 D CB 1.415 42.167 40.800 -0.080 0.000 1.388 276 D HN 0.411 nan 8.370 nan 0.000 0.475 277 Y N 0.103 120.389 120.300 -0.024 0.000 2.581 277 Y HA 0.256 4.813 4.550 0.011 0.000 0.345 277 Y C 0.649 176.504 175.900 -0.075 0.000 1.036 277 Y CA -0.908 57.160 58.100 -0.052 0.000 1.042 277 Y CB 1.701 40.126 38.460 -0.059 0.000 1.289 277 Y HN 0.290 nan 8.280 nan 0.000 0.471 278 D N 0.363 120.794 120.400 0.052 0.000 2.234 278 D HA 0.050 4.696 4.640 0.010 0.000 0.205 278 D C -0.302 175.956 176.300 -0.070 0.000 0.962 278 D CA 1.317 55.292 54.000 -0.041 0.000 0.855 278 D CB 0.687 41.425 40.800 -0.103 0.000 0.951 278 D HN 0.102 nan 8.370 nan 0.000 0.500 279 V N 0.540 120.400 119.914 -0.089 0.000 2.888 279 V HA 0.274 4.400 4.120 0.010 0.000 0.309 279 V C -0.703 175.313 176.094 -0.131 0.000 1.114 279 V CA -0.790 61.420 62.300 -0.149 0.000 0.940 279 V CB 3.267 34.898 31.823 -0.319 0.000 1.021 279 V HN -0.295 nan 8.190 nan 0.000 0.426 280 V N 4.879 124.724 119.914 -0.115 0.000 2.380 280 V HA 0.452 4.578 4.120 0.010 0.000 0.286 280 V C -0.130 175.888 176.094 -0.127 0.000 1.015 280 V CA -0.273 61.940 62.300 -0.145 0.000 0.834 280 V CB 1.524 33.282 31.823 -0.109 0.000 1.009 280 V HN 0.860 nan 8.190 nan 0.000 0.428 281 M N 4.882 124.409 119.600 -0.122 0.000 2.188 281 M HA 0.510 4.996 4.480 0.010 0.000 0.357 281 M C -1.320 174.894 176.300 -0.143 0.000 1.204 281 M CA -0.864 54.358 55.300 -0.130 0.000 1.095 281 M CB 1.355 33.894 32.600 -0.100 0.000 1.604 281 M HN 0.452 nan 8.290 nan 0.000 0.464 282 L N 5.000 126.113 121.223 -0.184 0.000 2.287 282 L HA 0.409 4.755 4.340 0.010 0.000 0.280 282 L C -0.007 176.731 176.870 -0.219 0.000 1.055 282 L CA 0.308 55.034 54.840 -0.189 0.000 0.863 282 L CB 0.895 42.811 42.059 -0.238 0.000 1.245 282 L HN 0.800 nan 8.230 nan 0.000 0.432 283 A N 4.749 127.474 122.820 -0.160 0.000 2.985 283 A HA 0.317 4.643 4.320 0.010 0.000 0.303 283 A C 1.196 178.717 177.584 -0.105 0.000 1.048 283 A CA -0.309 51.631 52.037 -0.160 0.000 1.016 283 A CB -0.532 18.377 19.000 -0.152 0.000 1.118 283 A HN 0.746 nan 8.150 nan 0.000 0.529 284 I N -3.566 116.954 120.570 -0.083 0.000 3.291 284 I HA 0.472 4.648 4.170 0.010 0.000 0.279 284 I C 0.781 176.893 176.117 -0.008 0.000 1.294 284 I CA 0.551 61.839 61.300 -0.019 0.000 1.428 284 I CB 0.045 38.048 38.000 0.004 0.000 1.070 284 I HN 0.351 nan 8.210 nan 0.000 0.478 285 G N 1.154 109.931 108.800 -0.039 0.000 2.347 285 G HA2 0.279 4.245 3.960 0.010 0.000 0.303 285 G HA3 0.279 4.245 3.960 0.010 0.000 0.303 285 G C -1.387 173.509 174.900 -0.007 0.000 1.481 285 G CA -1.109 43.989 45.100 -0.003 0.000 0.914 285 G HN 0.153 nan 8.290 nan 0.000 0.638 286 R N -0.730 119.788 120.500 0.030 0.000 2.732 286 R HA 0.803 5.149 4.340 0.010 0.000 0.278 286 R C -1.151 175.207 176.300 0.097 0.000 0.976 286 R CA -0.907 55.225 56.100 0.053 0.000 0.963 286 R CB 2.676 33.013 30.300 0.062 0.000 1.150 286 R HN 0.385 nan 8.270 nan 0.000 0.478 287 V N 3.170 123.168 119.914 0.140 0.000 2.709 287 V HA 0.306 4.432 4.120 0.010 0.000 0.308 287 V C -2.313 173.880 176.094 0.165 0.000 1.062 287 V CA -2.540 59.847 62.300 0.145 0.000 0.901 287 V CB 2.662 34.576 31.823 0.152 0.000 1.003 287 V HN 0.599 nan 8.190 nan 0.000 0.425 288 P HA 0.048 nan 4.420 nan 0.000 0.263 288 P C -0.756 176.616 177.300 0.119 0.000 1.175 288 P CA 0.208 63.375 63.100 0.112 0.000 0.761 288 P CB 0.224 31.973 31.700 0.082 0.000 0.794 289 R N 2.551 123.120 120.500 0.114 0.000 2.666 289 R HA 0.259 4.605 4.340 0.010 0.000 0.275 289 R C 0.325 176.649 176.300 0.040 0.000 1.266 289 R CA 0.025 56.176 56.100 0.085 0.000 1.401 289 R CB -0.227 30.133 30.300 0.100 0.000 1.145 289 R HN 0.542 nan 8.270 nan 0.000 0.581 290 S N 1.141 116.862 115.700 0.035 0.000 2.649 290 S HA -0.014 4.462 4.470 0.010 0.000 0.246 290 S C 1.091 175.699 174.600 0.015 0.000 1.057 290 S CA -0.473 57.740 58.200 0.022 0.000 1.051 290 S CB 0.431 63.648 63.200 0.028 0.000 1.018 290 S HN 0.409 nan 8.310 nan 0.000 0.569 291 Q N 2.856 122.665 119.800 0.014 0.000 2.156 291 Q HA -0.117 4.229 4.340 0.010 0.000 0.211 291 Q C 1.873 177.874 176.000 0.002 0.000 0.995 291 Q CA 2.479 58.287 55.803 0.008 0.000 0.877 291 Q CB -1.108 27.634 28.738 0.006 0.000 0.920 291 Q HN 0.855 nan 8.270 nan 0.000 0.416 292 T N -2.992 111.563 114.554 0.002 0.000 3.244 292 T HA 0.310 4.666 4.350 0.010 0.000 0.254 292 T C 1.002 175.714 174.700 0.019 0.000 1.024 292 T CA -0.163 61.941 62.100 0.006 0.000 0.920 292 T CB -0.129 68.749 68.868 0.017 0.000 1.042 292 T HN 0.112 nan 8.240 nan 0.000 0.572 293 L N 0.006 121.237 121.223 0.013 0.000 2.567 293 L HA 0.267 4.614 4.340 0.010 0.000 0.225 293 L C 0.920 177.793 176.870 0.006 0.000 1.119 293 L CA -0.029 54.818 54.840 0.011 0.000 0.871 293 L CB -0.428 41.635 42.059 0.007 0.000 1.036 293 L HN 0.388 nan 8.230 nan 0.000 0.459 294 Q N -0.445 119.357 119.800 0.003 0.000 2.463 294 Q HA -0.236 4.110 4.340 0.010 0.000 0.299 294 Q C 0.946 176.947 176.000 0.001 0.000 1.353 294 Q CA -0.140 55.663 55.803 0.000 0.000 0.828 294 Q CB -1.075 27.663 28.738 -0.001 0.000 1.157 294 Q HN 0.268 nan 8.270 nan 0.000 0.436 295 L N 1.285 122.509 121.223 0.002 0.000 2.046 295 L HA -0.205 4.141 4.340 0.010 0.000 0.208 295 L C 2.764 179.634 176.870 0.001 0.000 1.077 295 L CA 2.563 57.404 54.840 0.002 0.000 0.747 295 L CB -0.715 41.347 42.059 0.005 0.000 0.896 295 L HN 0.540 nan 8.230 nan 0.000 0.432 296 E N -0.437 119.763 120.200 0.001 0.000 2.209 296 E HA -0.256 4.100 4.350 0.010 0.000 0.196 296 E C 1.454 178.055 176.600 0.001 0.000 0.993 296 E CA 1.073 57.474 56.400 0.001 0.000 0.819 296 E CB -0.407 29.294 29.700 0.002 0.000 0.745 296 E HN 0.336 nan 8.360 nan 0.000 0.477 297 K N 0.360 120.761 120.400 0.001 0.000 2.515 297 K HA 0.065 4.391 4.320 0.010 0.000 0.196 297 K C 1.098 177.699 176.600 0.002 0.000 1.038 297 K CA 0.946 57.234 56.287 0.002 0.000 0.967 297 K CB 0.294 32.795 32.500 0.001 0.000 0.780 297 K HN 0.306 nan 8.250 nan 0.000 0.483 298 A N -0.916 121.903 122.820 -0.001 0.000 2.661 298 A HA 0.419 4.745 4.320 0.010 0.000 0.278 298 A C 0.950 178.530 177.584 -0.006 0.000 1.090 298 A CA 0.384 52.418 52.037 -0.005 0.000 0.969 298 A CB 0.323 19.315 19.000 -0.014 0.000 1.240 298 A HN 0.179 nan 8.150 nan 0.000 0.578 299 G N -0.348 108.450 108.800 -0.003 0.000 2.168 299 G HA2 -0.203 3.763 3.960 0.010 0.000 0.257 299 G HA3 -0.203 3.763 3.960 0.010 0.000 0.257 299 G C 0.267 175.163 174.900 -0.005 0.000 0.997 299 G CA 0.381 45.479 45.100 -0.003 0.000 0.708 299 G HN 1.056 nan 8.290 nan 0.000 0.520 300 V N 0.281 120.191 119.914 -0.006 0.000 2.555 300 V HA 0.346 4.472 4.120 0.010 0.000 0.286 300 V C 0.945 177.037 176.094 -0.003 0.000 1.044 300 V CA -0.232 62.064 62.300 -0.007 0.000 1.026 300 V CB 1.559 33.378 31.823 -0.005 0.000 0.981 300 V HN 0.473 nan 8.190 nan 0.000 0.480 301 E N 2.824 123.021 120.200 -0.004 0.000 2.373 301 E HA 0.532 4.888 4.350 0.010 0.000 0.263 301 E C -1.259 175.344 176.600 0.005 0.000 1.073 301 E CA -0.292 56.108 56.400 0.000 0.000 0.894 301 E CB 1.454 31.153 29.700 -0.002 0.000 1.008 301 E HN 0.491 nan 8.360 nan 0.000 0.420 302 V N 2.685 122.604 119.914 0.008 0.000 2.752 302 V HA 0.382 4.508 4.120 0.010 0.000 0.302 302 V C -0.001 176.102 176.094 0.016 0.000 1.133 302 V CA -0.643 61.665 62.300 0.014 0.000 0.919 302 V CB 1.484 33.316 31.823 0.016 0.000 1.026 302 V HN 0.938 nan 8.190 nan 0.000 0.429 303 A N 4.237 127.068 122.820 0.018 0.000 2.307 303 A HA 0.292 4.618 4.320 0.010 0.000 0.271 303 A C 1.528 179.126 177.584 0.023 0.000 1.188 303 A CA 0.359 52.407 52.037 0.019 0.000 0.810 303 A CB 0.051 19.063 19.000 0.020 0.000 1.123 303 A HN 0.816 nan 8.150 nan 0.000 0.509 304 K N 0.291 120.705 120.400 0.024 0.000 2.057 304 K HA -0.167 4.159 4.320 0.010 0.000 0.207 304 K C 1.406 178.026 176.600 0.033 0.000 1.049 304 K CA 1.848 58.151 56.287 0.026 0.000 0.931 304 K CB -0.424 32.092 32.500 0.026 0.000 0.714 304 K HN 0.857 nan 8.250 nan 0.000 0.440 305 N N -0.509 118.214 118.700 0.038 0.000 2.571 305 N HA -0.052 4.694 4.740 0.010 0.000 0.189 305 N C 1.050 176.592 175.510 0.052 0.000 1.154 305 N CA 1.268 54.347 53.050 0.048 0.000 0.907 305 N CB -0.033 38.486 38.487 0.053 0.000 0.977 305 N HN 0.274 nan 8.380 nan 0.000 0.449 306 G N -1.741 107.085 108.800 0.044 0.000 2.176 306 G HA2 -0.156 3.811 3.960 0.010 0.000 0.232 306 G HA3 -0.156 3.811 3.960 0.010 0.000 0.232 306 G C 0.146 175.072 174.900 0.044 0.000 0.986 306 G CA 0.055 45.181 45.100 0.044 0.000 0.643 306 G HN 0.798 nan 8.290 nan 0.000 0.522 307 A N 0.450 123.296 122.820 0.043 0.000 2.409 307 A HA 0.678 5.004 4.320 0.010 0.000 0.262 307 A C 0.590 178.193 177.584 0.030 0.000 1.113 307 A CA -0.137 51.925 52.037 0.041 0.000 0.790 307 A CB 0.231 19.255 19.000 0.040 0.000 1.046 307 A HN 0.721 nan 8.150 nan 0.000 0.496 308 I N 3.423 124.011 120.570 0.029 0.000 2.436 308 I HA 0.043 4.219 4.170 0.010 0.000 0.289 308 I C 0.557 176.684 176.117 0.017 0.000 1.083 308 I CA -0.017 61.295 61.300 0.022 0.000 1.372 308 I CB 0.620 38.634 38.000 0.023 0.000 1.408 308 I HN 0.671 nan 8.210 nan 0.000 0.516 309 K N 5.995 126.401 120.400 0.010 0.000 2.380 309 K HA 0.415 4.742 4.320 0.010 0.000 0.267 309 K C -0.469 176.134 176.600 0.004 0.000 0.990 309 K CA -0.242 56.049 56.287 0.006 0.000 0.946 309 K CB 0.972 33.474 32.500 0.002 0.000 0.937 309 K HN 0.495 nan 8.250 nan 0.000 0.491 310 V N -2.050 117.868 119.914 0.006 0.000 3.204 310 V HA 0.272 4.398 4.120 0.010 0.000 0.298 310 V C -1.174 174.933 176.094 0.022 0.000 1.328 310 V CA -1.335 60.972 62.300 0.013 0.000 1.035 310 V CB 1.870 33.719 31.823 0.043 0.000 1.095 310 V HN 0.900 nan 8.190 nan 0.000 0.442 311 D N 1.925 122.353 120.400 0.047 0.000 2.506 311 D HA 0.655 5.302 4.640 0.010 0.000 0.272 311 D C 1.352 177.703 176.300 0.085 0.000 1.214 311 D CA -0.051 53.995 54.000 0.077 0.000 1.067 311 D CB 1.296 42.170 40.800 0.125 0.000 1.117 311 D HN 0.976 nan 8.370 nan 0.000 0.578 312 A N -0.870 121.990 122.820 0.066 0.000 2.042 312 A HA -0.228 4.098 4.320 0.010 0.000 0.222 312 A C 1.512 178.958 177.584 -0.230 0.000 1.167 312 A CA 1.310 53.290 52.037 -0.095 0.000 0.649 312 A CB -1.187 17.703 19.000 -0.183 0.000 0.809 312 A HN 0.598 nan 8.150 nan 0.000 0.457 313 Y N -0.458 119.924 120.300 0.136 0.000 2.461 313 Y HA 0.224 4.778 4.550 0.006 0.000 0.277 313 Y C 1.199 177.300 175.900 0.335 0.000 1.182 313 Y CA 0.262 58.486 58.100 0.206 0.000 1.276 313 Y CB -0.118 38.463 38.460 0.201 0.000 1.087 313 Y HN 0.290 nan 8.280 nan 0.000 0.519 314 S N -0.156 115.725 115.700 0.302 0.000 3.586 314 S HA -0.245 4.231 4.470 0.010 0.000 0.309 314 S C 0.194 174.998 174.600 0.340 0.000 1.195 314 S CA 0.799 59.188 58.200 0.314 0.000 0.895 314 S CB -1.397 62.018 63.200 0.357 0.000 0.983 314 S HN 0.569 nan 8.310 nan 0.000 0.563 315 K N 1.647 122.085 120.400 0.064 0.000 2.123 315 K HA 0.546 4.872 4.320 0.010 0.000 0.259 315 K C 0.855 177.311 176.600 -0.241 0.000 0.960 315 K CA -0.045 55.916 56.287 -0.544 0.000 0.872 315 K CB 1.022 33.112 32.500 -0.684 0.000 1.079 315 K HN 0.311 nan 8.250 nan 0.000 0.440 316 T N -1.018 113.383 114.554 -0.256 0.000 2.891 316 T HA 0.086 4.442 4.350 0.010 0.000 0.294 316 T C 1.259 175.900 174.700 -0.099 0.000 1.065 316 T CA -0.293 61.739 62.100 -0.114 0.000 0.936 316 T CB 0.292 69.118 68.868 -0.070 0.000 1.415 316 T HN 0.770 nan 8.240 nan 0.000 0.572 317 N N -0.380 118.287 118.700 -0.056 0.000 2.396 317 N HA -0.037 4.709 4.740 0.010 0.000 0.180 317 N C 0.060 175.545 175.510 -0.043 0.000 1.028 317 N CA 0.295 53.321 53.050 -0.040 0.000 0.893 317 N CB -0.190 38.284 38.487 -0.022 0.000 0.967 317 N HN 0.299 nan 8.380 nan 0.000 0.440 318 V N 2.849 122.733 119.914 -0.051 0.000 2.368 318 V HA 0.048 4.174 4.120 0.010 0.000 0.266 318 V C 0.498 176.558 176.094 -0.056 0.000 1.045 318 V CA -0.447 61.828 62.300 -0.040 0.000 0.899 318 V CB 1.342 33.144 31.823 -0.035 0.000 1.006 318 V HN 0.051 nan 8.190 nan 0.000 0.470 319 D N 3.570 123.953 120.400 -0.028 0.000 2.265 319 D HA -0.145 4.501 4.640 0.010 0.000 0.208 319 D C 1.481 177.838 176.300 0.095 0.000 0.977 319 D CA 1.480 55.475 54.000 -0.007 0.000 0.871 319 D CB 0.037 40.853 40.800 0.027 0.000 0.925 319 D HN 0.791 nan 8.370 nan 0.000 0.485 320 N N 0.225 118.997 118.700 0.119 0.000 2.214 320 N HA 0.014 4.760 4.740 0.010 0.000 0.214 320 N C -0.015 175.744 175.510 0.416 0.000 1.132 320 N CA -0.089 53.152 53.050 0.317 0.000 0.856 320 N CB 0.777 39.275 38.487 0.017 0.000 1.020 320 N HN 0.130 nan 8.380 nan 0.000 0.509 321 I N 1.383 122.074 120.570 0.201 0.000 2.418 321 I HA 0.337 4.513 4.170 0.010 0.000 0.287 321 I C -1.118 175.048 176.117 0.081 0.000 1.008 321 I CA -0.825 60.589 61.300 0.189 0.000 1.104 321 I CB 1.004 39.031 38.000 0.044 0.000 1.264 321 I HN -0.150 nan 8.210 nan 0.000 0.438 322 Y N 4.100 124.504 120.300 0.173 0.000 2.524 322 Y HA 0.768 5.324 4.550 0.010 0.000 0.344 322 Y C 0.130 176.033 175.900 0.006 0.000 1.012 322 Y CA -1.017 57.167 58.100 0.139 0.000 1.068 322 Y CB 2.216 40.863 38.460 0.312 0.000 1.249 322 Y HN 0.544 nan 8.280 nan 0.000 0.468 323 A N 3.792 126.700 122.820 0.148 0.000 2.375 323 A HA 0.801 5.127 4.320 0.010 0.000 0.295 323 A C -0.959 176.665 177.584 0.068 0.000 1.066 323 A CA -0.583 51.491 52.037 0.062 0.000 0.722 323 A CB 0.450 19.477 19.000 0.046 0.000 1.206 323 A HN 0.733 nan 8.150 nan 0.000 0.435 324 I N -0.272 120.314 120.570 0.027 0.000 3.170 324 I HA 0.986 5.162 4.170 0.010 0.000 0.312 324 I C 0.536 176.682 176.117 0.049 0.000 1.085 324 I CA -0.388 60.942 61.300 0.050 0.000 0.999 324 I CB 1.965 39.980 38.000 0.025 0.000 1.233 324 I HN 1.633 nan 8.210 nan 0.000 0.467 325 G N 2.541 111.383 108.800 0.071 0.000 2.587 325 G HA2 -0.212 3.754 3.960 0.010 0.000 0.212 325 G HA3 -0.212 3.754 3.960 0.010 0.000 0.212 325 G C -0.219 174.731 174.900 0.082 0.000 1.327 325 G CA 0.359 45.502 45.100 0.071 0.000 0.898 325 G HN 0.771 nan 8.290 nan 0.000 0.551 326 D N -0.600 119.851 120.400 0.086 0.000 2.264 326 D HA 0.023 4.669 4.640 0.010 0.000 0.208 326 D C 2.424 178.776 176.300 0.087 0.000 0.966 326 D CA 1.126 55.183 54.000 0.095 0.000 0.864 326 D CB -0.040 40.826 40.800 0.111 0.000 0.933 326 D HN 0.466 nan 8.370 nan 0.000 0.499 327 V N 1.037 120.997 119.914 0.076 0.000 2.913 327 V HA -0.160 3.966 4.120 0.010 0.000 0.260 327 V C 2.086 178.214 176.094 0.057 0.000 1.098 327 V CA 2.196 64.535 62.300 0.066 0.000 1.121 327 V CB -0.519 31.335 31.823 0.053 0.000 0.714 327 V HN 0.380 nan 8.190 nan 0.000 0.487 328 T N -3.614 110.974 114.554 0.057 0.000 3.081 328 T HA 0.045 4.401 4.350 0.010 0.000 0.250 328 T C 0.972 175.696 174.700 0.040 0.000 1.100 328 T CA 0.649 62.777 62.100 0.046 0.000 1.038 328 T CB -0.284 68.614 68.868 0.051 0.000 0.962 328 T HN 0.507 nan 8.240 nan 0.000 0.516 329 D N 0.789 121.222 120.400 0.054 0.000 2.689 329 D HA -0.182 4.464 4.640 0.010 0.000 0.237 329 D C 0.768 177.090 176.300 0.037 0.000 1.148 329 D CA 0.678 54.711 54.000 0.054 0.000 0.656 329 D CB -1.026 39.803 40.800 0.049 0.000 1.050 329 D HN 0.604 nan 8.370 nan 0.000 0.426 330 R N -1.041 119.486 120.500 0.043 0.000 1.921 330 R HA 0.437 4.784 4.340 0.010 0.000 0.190 330 R C 0.194 176.542 176.300 0.080 0.000 1.595 330 R CA 0.399 56.507 56.100 0.012 0.000 1.236 330 R CB 0.518 30.776 30.300 -0.069 0.000 1.010 330 R HN 0.051 nan 8.270 nan 0.000 0.482 331 V N 2.503 122.514 119.914 0.162 0.000 2.409 331 V HA 0.267 4.393 4.120 0.010 0.000 0.290 331 V C -0.292 175.870 176.094 0.113 0.000 1.017 331 V CA -0.315 62.068 62.300 0.138 0.000 0.841 331 V CB 1.689 33.611 31.823 0.165 0.000 1.003 331 V HN 0.347 nan 8.190 nan 0.000 0.426 332 M N 6.811 126.474 119.600 0.105 0.000 3.596 332 M HA 0.411 4.897 4.480 0.010 0.000 0.219 332 M C -0.959 175.407 176.300 0.110 0.000 1.471 332 M CA 0.526 55.895 55.300 0.115 0.000 1.644 332 M CB -0.494 32.187 32.600 0.135 0.000 1.083 332 M HN 0.385 nan 8.290 nan 0.000 0.579 333 L N -0.582 120.687 121.223 0.076 0.000 2.408 333 L HA 0.379 4.725 4.340 0.010 0.000 0.268 333 L C 1.191 178.089 176.870 0.046 0.000 0.986 333 L CA -0.553 54.318 54.840 0.051 0.000 0.820 333 L CB 2.139 44.204 42.059 0.010 0.000 1.303 333 L HN 0.226 nan 8.230 nan 0.000 0.411 334 T N 1.663 116.246 114.554 0.048 0.000 2.665 334 T HA -0.099 4.257 4.350 0.010 0.000 0.268 334 T C -0.998 173.713 174.700 0.019 0.000 1.035 334 T CA 1.912 64.035 62.100 0.038 0.000 1.151 334 T CB -0.462 68.429 68.868 0.038 0.000 0.862 334 T HN 0.477 nan 8.240 nan 0.000 0.438 335 P HA 0.024 nan 4.420 nan 0.000 0.220 335 P C 1.507 178.793 177.300 -0.024 0.000 1.148 335 P CA 0.466 63.560 63.100 -0.010 0.000 0.803 335 P CB -0.059 31.631 31.700 -0.017 0.000 0.782 336 V N -0.032 119.867 119.914 -0.025 0.000 2.379 336 V HA -0.181 3.945 4.120 0.010 0.000 0.245 336 V C 2.363 178.445 176.094 -0.020 0.000 1.044 336 V CA 2.170 64.436 62.300 -0.057 0.000 1.036 336 V CB -1.513 30.284 31.823 -0.044 0.000 0.664 336 V HN 0.086 nan 8.190 nan 0.000 0.453 337 A N -0.407 122.425 122.820 0.020 0.000 1.968 337 A HA -0.087 4.239 4.320 0.010 0.000 0.217 337 A C 2.154 179.754 177.584 0.028 0.000 1.169 337 A CA 1.394 53.453 52.037 0.037 0.000 0.638 337 A CB -0.430 18.597 19.000 0.046 0.000 0.812 337 A HN 0.496 nan 8.150 nan 0.000 0.446 338 I N -0.256 120.325 120.570 0.017 0.000 2.252 338 I HA -0.225 3.951 4.170 0.010 0.000 0.245 338 I C 2.520 178.651 176.117 0.024 0.000 1.102 338 I CA 1.318 62.630 61.300 0.020 0.000 1.385 338 I CB -0.386 37.619 38.000 0.009 0.000 1.064 338 I HN 0.514 nan 8.210 nan 0.000 0.414 339 N N 1.057 119.759 118.700 0.003 0.000 2.106 339 N HA -0.205 4.541 4.740 0.010 0.000 0.188 339 N C 1.692 177.216 175.510 0.023 0.000 1.029 339 N CA 1.305 54.354 53.050 -0.002 0.000 0.848 339 N CB 0.080 38.538 38.487 -0.048 0.000 1.007 339 N HN 0.383 nan 8.380 nan 0.000 0.423 340 E N -0.259 119.955 120.200 0.023 0.000 2.118 340 E HA -0.146 4.210 4.350 0.010 0.000 0.195 340 E C 1.920 178.592 176.600 0.119 0.000 0.992 340 E CA 1.022 57.467 56.400 0.075 0.000 0.804 340 E CB -0.261 29.495 29.700 0.095 0.000 0.741 340 E HN 0.475 nan 8.360 nan 0.000 0.458 341 G N 1.147 110.001 108.800 0.091 0.000 2.402 341 G HA2 -0.213 3.753 3.960 0.010 0.000 0.216 341 G HA3 -0.213 3.753 3.960 0.010 0.000 0.216 341 G C 1.678 176.688 174.900 0.184 0.000 1.162 341 G CA 0.809 45.973 45.100 0.108 0.000 0.777 341 G HN 0.344 nan 8.290 nan 0.000 0.539 342 A N 1.143 124.046 122.820 0.138 0.000 1.897 342 A HA 0.369 4.695 4.320 0.010 0.000 0.215 342 A C 2.819 180.490 177.584 0.146 0.000 1.181 342 A CA 2.029 54.151 52.037 0.141 0.000 0.620 342 A CB -0.809 18.248 19.000 0.096 0.000 0.821 342 A HN 0.722 nan 8.150 nan 0.000 0.443 343 A N -0.562 122.333 122.820 0.125 0.000 1.865 343 A HA -0.122 4.204 4.320 0.010 0.000 0.217 343 A C 2.058 179.720 177.584 0.130 0.000 1.191 343 A CA 1.775 53.878 52.037 0.110 0.000 0.623 343 A CB -0.950 18.101 19.000 0.086 0.000 0.826 343 A HN 0.836 nan 8.150 nan 0.000 0.444 344 F N 0.956 120.917 119.950 0.019 0.000 2.043 344 F HA -0.261 4.273 4.527 0.010 0.000 0.297 344 F C 2.186 177.940 175.800 -0.077 0.000 1.118 344 F CA 2.459 60.420 58.000 -0.064 0.000 1.202 344 F CB -0.619 38.346 39.000 -0.059 0.000 0.965 344 F HN 0.033 nan 8.300 nan 0.000 0.482 345 V N 0.683 120.651 119.914 0.090 0.000 2.392 345 V HA -0.323 3.803 4.120 0.010 0.000 0.249 345 V C 2.117 178.202 176.094 -0.014 0.000 1.059 345 V CA 2.274 64.621 62.300 0.078 0.000 1.051 345 V CB -0.766 31.222 31.823 0.275 0.000 0.658 345 V HN 0.386 nan 8.190 nan 0.000 0.455 346 D N -0.405 119.999 120.400 0.006 0.000 2.084 346 D HA -0.112 4.534 4.640 0.010 0.000 0.196 346 D C 2.316 178.542 176.300 -0.123 0.000 0.985 346 D CA 1.803 55.794 54.000 -0.016 0.000 0.826 346 D CB -0.571 40.253 40.800 0.040 0.000 0.978 346 D HN 0.347 nan 8.370 nan 0.000 0.456 347 T N 0.675 115.153 114.554 -0.126 0.000 2.597 347 T HA -0.153 4.203 4.350 0.010 0.000 0.267 347 T C 2.168 176.646 174.700 -0.370 0.000 1.053 347 T CA 1.460 63.466 62.100 -0.156 0.000 1.165 347 T CB -0.523 68.331 68.868 -0.024 0.000 0.863 347 T HN -0.055 nan 8.240 nan 0.000 0.427 348 V N -0.037 119.457 119.914 -0.701 0.000 2.323 348 V HA -0.016 4.110 4.120 0.010 0.000 0.244 348 V C 1.803 177.276 176.094 -1.035 0.000 1.041 348 V CA 1.560 63.232 62.300 -1.047 0.000 1.025 348 V CB -0.513 30.198 31.823 -1.853 0.000 0.656 348 V HN 0.452 nan 8.190 nan 0.000 0.451 349 F N -0.640 119.006 119.950 -0.507 0.000 2.695 349 F HA 0.477 5.009 4.527 0.008 0.000 0.303 349 F C 1.578 177.081 175.800 -0.494 0.000 1.091 349 F CA 0.704 58.429 58.000 -0.457 0.000 1.300 349 F CB 0.060 38.752 39.000 -0.514 0.000 1.071 349 F HN 0.104 nan 8.300 nan 0.000 0.578 350 A N -0.581 122.081 122.820 -0.264 0.000 2.498 350 A HA 0.220 4.546 4.320 0.010 0.000 0.238 350 A C 0.829 178.342 177.584 -0.118 0.000 1.225 350 A CA -0.028 51.906 52.037 -0.172 0.000 0.978 350 A CB -0.433 18.516 19.000 -0.085 0.000 1.142 350 A HN 0.317 nan 8.150 nan 0.000 0.552 351 N N -0.678 117.931 118.700 -0.152 0.000 2.714 351 N HA -0.167 4.579 4.740 0.010 0.000 0.250 351 N C -0.377 175.089 175.510 -0.072 0.000 1.117 351 N CA 1.164 54.143 53.050 -0.117 0.000 0.719 351 N CB -1.020 37.412 38.487 -0.092 0.000 1.081 351 N HN 0.507 nan 8.380 nan 0.000 0.557 352 K N 0.254 120.619 120.400 -0.059 0.000 2.562 352 K HA 0.276 4.602 4.320 0.010 0.000 0.206 352 K C -2.643 173.965 176.600 0.014 0.000 1.033 352 K CA -1.769 54.511 56.287 -0.012 0.000 1.029 352 K CB 1.354 33.857 32.500 0.005 0.000 1.393 352 K HN -0.031 nan 8.250 nan 0.000 0.539 353 P HA 0.009 nan 4.420 nan 0.000 0.269 353 P C -0.952 176.496 177.300 0.247 0.000 1.211 353 P CA 0.020 63.209 63.100 0.149 0.000 0.781 353 P CB 0.545 32.289 31.700 0.073 0.000 0.877 354 R N 0.690 121.408 120.500 0.363 0.000 2.736 354 R HA 0.617 4.964 4.340 0.010 0.000 0.250 354 R C -2.074 174.182 176.300 -0.073 0.000 1.098 354 R CA -0.567 55.612 56.100 0.132 0.000 0.978 354 R CB 0.833 31.182 30.300 0.083 0.000 1.263 354 R HN 0.500 nan 8.270 nan 0.000 0.460 355 A N 2.377 125.067 122.820 -0.215 0.000 2.342 355 A HA 0.578 4.904 4.320 0.010 0.000 0.323 355 A C -0.555 176.973 177.584 -0.092 0.000 1.125 355 A CA -0.558 51.302 52.037 -0.295 0.000 0.785 355 A CB 1.726 20.450 19.000 -0.460 0.000 1.221 355 A HN 0.597 nan 8.150 nan 0.000 0.463 356 T N 1.843 116.378 114.554 -0.032 0.000 2.888 356 T HA 0.144 4.500 4.350 0.010 0.000 0.301 356 T C -0.129 174.523 174.700 -0.080 0.000 1.001 356 T CA 0.507 62.553 62.100 -0.090 0.000 1.147 356 T CB 0.269 69.018 68.868 -0.197 0.000 0.931 356 T HN 0.613 nan 8.240 nan 0.000 0.541 357 D N 1.401 121.740 120.400 -0.101 0.000 2.325 357 D HA 0.093 4.739 4.640 0.010 0.000 0.251 357 D C 0.402 176.637 176.300 -0.109 0.000 1.196 357 D CA -0.198 53.779 54.000 -0.038 0.000 0.866 357 D CB 0.540 41.321 40.800 -0.031 0.000 1.101 357 D HN 0.532 nan 8.370 nan 0.000 0.476 358 H N 0.822 119.877 119.070 -0.025 0.000 2.517 358 H HA 0.156 4.718 4.556 0.010 0.000 0.282 358 H C 0.384 175.688 175.328 -0.040 0.000 1.023 358 H CA 0.051 56.083 56.048 -0.026 0.000 1.169 358 H CB 0.255 30.008 29.762 -0.015 0.000 1.454 358 H HN 0.265 nan 8.280 nan 0.000 0.556 359 T N -1.452 113.126 114.554 0.041 0.000 2.934 359 T HA 0.225 4.581 4.350 0.010 0.000 0.283 359 T C 0.330 174.978 174.700 -0.086 0.000 1.005 359 T CA -1.136 60.948 62.100 -0.027 0.000 1.041 359 T CB 1.484 70.352 68.868 0.000 0.000 1.042 359 T HN 0.032 nan 8.240 nan 0.000 0.505 360 K N -0.140 120.159 120.400 -0.168 0.000 3.035 360 K HA -0.113 4.213 4.320 0.010 0.000 0.262 360 K C -0.385 176.145 176.600 -0.116 0.000 1.024 360 K CA 0.216 56.406 56.287 -0.163 0.000 0.748 360 K CB -2.650 29.775 32.500 -0.125 0.000 1.247 360 K HN 0.613 nan 8.250 nan 0.000 0.482 361 V N 0.893 120.742 119.914 -0.109 0.000 2.408 361 V HA 0.360 4.487 4.120 0.010 0.000 0.267 361 V C 1.117 177.153 176.094 -0.097 0.000 1.047 361 V CA -0.269 61.976 62.300 -0.091 0.000 0.937 361 V CB 1.255 33.033 31.823 -0.076 0.000 0.999 361 V HN 0.434 nan 8.190 nan 0.000 0.472 362 A N 5.243 128.010 122.820 -0.088 0.000 2.371 362 A HA 0.658 4.984 4.320 0.010 0.000 0.257 362 A C 0.232 177.766 177.584 -0.083 0.000 1.089 362 A CA -0.047 51.936 52.037 -0.090 0.000 0.794 362 A CB 0.381 19.333 19.000 -0.080 0.000 1.029 362 A HN 1.362 nan 8.150 nan 0.000 0.488 363 C N -0.540 118.710 119.300 -0.083 0.000 3.173 363 C HA 0.938 5.405 4.460 0.010 0.000 0.310 363 C C -0.117 174.803 174.990 -0.118 0.000 1.306 363 C CA -0.160 58.803 59.018 -0.091 0.000 1.426 363 C CB 0.932 28.621 27.740 -0.084 0.000 1.800 363 C HN 1.747 nan 8.230 nan 0.000 0.470 364 A N 1.200 123.892 122.820 -0.214 0.000 2.365 364 A HA 0.820 5.146 4.320 0.010 0.000 0.318 364 A C -1.002 176.310 177.584 -0.454 0.000 1.091 364 A CA -0.505 51.288 52.037 -0.407 0.000 0.763 364 A CB 1.323 19.900 19.000 -0.705 0.000 1.248 364 A HN 1.514 nan 8.150 nan 0.000 0.442 365 V N 2.549 122.205 119.914 -0.429 0.000 2.334 365 V HA 0.257 4.383 4.120 0.010 0.000 0.281 365 V C -0.802 175.099 176.094 -0.322 0.000 1.016 365 V CA -0.069 62.051 62.300 -0.301 0.000 0.832 365 V CB 0.520 32.149 31.823 -0.324 0.000 0.999 365 V HN 0.761 nan 8.190 nan 0.000 0.439 366 F N 3.523 123.437 119.950 -0.061 0.000 2.705 366 F HA 0.182 4.715 4.527 0.010 0.000 0.355 366 F C 1.518 177.266 175.800 -0.087 0.000 1.172 366 F CA -0.157 57.801 58.000 -0.071 0.000 1.332 366 F CB -0.322 38.639 39.000 -0.064 0.000 1.621 366 F HN 0.559 nan 8.300 nan 0.000 0.605 367 S N 0.049 115.748 115.700 -0.001 0.000 2.671 367 S HA 0.594 5.071 4.470 0.010 0.000 0.272 367 S C -0.193 174.396 174.600 -0.018 0.000 1.174 367 S CA -0.808 57.376 58.200 -0.028 0.000 1.004 367 S CB 1.568 64.723 63.200 -0.076 0.000 1.077 367 S HN 0.074 nan 8.310 nan 0.000 0.553 368 I N 2.723 123.279 120.570 -0.023 0.000 2.437 368 I HA 0.413 4.589 4.170 0.010 0.000 0.279 368 I C -2.363 173.750 176.117 -0.008 0.000 1.028 368 I CA -2.376 58.916 61.300 -0.014 0.000 1.142 368 I CB 0.558 38.555 38.000 -0.005 0.000 1.266 368 I HN 0.514 nan 8.210 nan 0.000 0.461 369 P HA 0.490 nan 4.420 nan 0.000 0.278 369 P C -2.849 174.407 177.300 -0.075 0.000 1.266 369 P CA -1.573 61.497 63.100 -0.049 0.000 0.807 369 P CB 0.681 32.338 31.700 -0.072 0.000 1.094 370 P HA 0.364 nan 4.420 nan 0.000 0.279 370 P C -0.562 176.622 177.300 -0.193 0.000 1.276 370 P CA -0.234 62.781 63.100 -0.142 0.000 0.801 370 P CB 1.022 32.637 31.700 -0.143 0.000 1.127 371 M N -0.391 119.064 119.600 -0.241 0.000 2.530 371 M HA 0.601 5.088 4.480 0.010 0.000 0.307 371 M C -0.099 176.069 176.300 -0.219 0.000 1.161 371 M CA -0.467 54.706 55.300 -0.212 0.000 0.903 371 M CB 2.832 35.320 32.600 -0.186 0.000 1.711 371 M HN 0.471 nan 8.290 nan 0.000 0.451 372 G N 1.845 110.555 108.800 -0.150 0.000 2.704 372 G HA2 0.597 4.563 3.960 0.010 0.000 0.279 372 G HA3 0.597 4.563 3.960 0.010 0.000 0.279 372 G C -1.377 173.480 174.900 -0.071 0.000 1.510 372 G CA -0.483 44.536 45.100 -0.135 0.000 1.144 372 G HN 0.683 nan 8.290 nan 0.000 0.564 373 V N -0.890 119.005 119.914 -0.033 0.000 2.864 373 V HA 0.919 5.046 4.120 0.010 0.000 0.314 373 V C -0.456 175.568 176.094 -0.118 0.000 1.073 373 V CA -1.389 60.883 62.300 -0.047 0.000 0.956 373 V CB 1.522 33.424 31.823 0.131 0.000 1.023 373 V HN 1.089 nan 8.190 nan 0.000 0.435 374 C N 3.219 122.386 119.300 -0.222 0.000 2.716 374 C HA 0.918 5.384 4.460 0.010 0.000 0.366 374 C C 0.333 175.176 174.990 -0.245 0.000 1.073 374 C CA 0.955 59.858 59.018 -0.191 0.000 1.260 374 C CB 0.180 27.837 27.740 -0.139 0.000 1.755 374 C HN 2.694 nan 8.230 nan 0.000 0.475 375 G N 4.193 112.863 108.800 -0.217 0.000 2.409 375 G HA2 0.047 4.013 3.960 0.010 0.000 0.421 375 G HA3 0.047 4.013 3.960 0.010 0.000 0.421 375 G C -1.477 173.317 174.900 -0.178 0.000 1.259 375 G CA -0.559 44.384 45.100 -0.262 0.000 1.011 375 G HN 0.924 nan 8.290 nan 0.000 0.497 376 Y N 0.190 120.539 120.300 0.081 0.000 2.309 376 Y HA 0.447 5.003 4.550 0.009 0.000 0.327 376 Y C 1.412 177.413 175.900 0.168 0.000 1.172 376 Y CA 0.015 58.172 58.100 0.095 0.000 1.280 376 Y CB 1.188 39.688 38.460 0.067 0.000 1.234 376 Y HN 0.859 nan 8.280 nan 0.000 0.512 377 V N 1.123 121.157 119.914 0.201 0.000 2.785 377 V HA 0.201 4.328 4.120 0.010 0.000 0.300 377 V C 1.052 177.161 176.094 0.025 0.000 1.062 377 V CA -0.660 61.610 62.300 -0.050 0.000 1.029 377 V CB 1.460 33.199 31.823 -0.140 0.000 1.024 377 V HN 0.956 nan 8.190 nan 0.000 0.477 378 E N 1.158 121.352 120.200 -0.009 0.000 2.187 378 E HA -0.322 4.034 4.350 0.010 0.000 0.199 378 E C 1.418 177.911 176.600 -0.180 0.000 1.004 378 E CA 2.089 58.480 56.400 -0.016 0.000 0.813 378 E CB -0.179 29.602 29.700 0.135 0.000 0.736 378 E HN 0.872 nan 8.360 nan 0.000 0.468 379 E N 1.389 121.513 120.200 -0.127 0.000 2.038 379 E HA -0.176 4.180 4.350 0.010 0.000 0.195 379 E C 1.792 178.302 176.600 -0.149 0.000 1.000 379 E CA 1.767 58.069 56.400 -0.165 0.000 0.803 379 E CB -0.143 29.519 29.700 -0.064 0.000 0.750 379 E HN 0.395 nan 8.360 nan 0.000 0.448 380 D N -0.395 119.960 120.400 -0.075 0.000 2.277 380 D HA -0.001 4.645 4.640 0.010 0.000 0.208 380 D C 1.578 177.774 176.300 -0.174 0.000 0.962 380 D CA 1.050 54.999 54.000 -0.085 0.000 0.865 380 D CB -0.099 40.706 40.800 0.008 0.000 0.939 380 D HN 0.199 nan 8.370 nan 0.000 0.510 381 A N 0.992 123.731 122.820 -0.135 0.000 1.970 381 A HA 0.176 4.502 4.320 0.010 0.000 0.216 381 A C 2.267 179.843 177.584 -0.013 0.000 1.170 381 A CA 1.282 53.256 52.037 -0.105 0.000 0.645 381 A CB -0.360 18.643 19.000 0.005 0.000 0.816 381 A HN 0.196 nan 8.150 nan 0.000 0.447 382 A N 0.100 122.825 122.820 -0.157 0.000 2.015 382 A HA -0.097 4.229 4.320 0.010 0.000 0.219 382 A C 1.975 179.501 177.584 -0.098 0.000 1.163 382 A CA 1.638 53.556 52.037 -0.198 0.000 0.646 382 A CB -0.303 18.304 19.000 -0.655 0.000 0.806 382 A HN 0.541 nan 8.150 nan 0.000 0.448 383 K N -0.422 119.908 120.400 -0.117 0.000 2.361 383 K HA 0.054 4.380 4.320 0.010 0.000 0.196 383 K C 1.405 177.921 176.600 -0.139 0.000 1.039 383 K CA 0.811 57.037 56.287 -0.102 0.000 1.001 383 K CB 0.117 32.554 32.500 -0.104 0.000 0.795 383 K HN 0.400 nan 8.250 nan 0.000 0.495 384 K N -0.242 120.049 120.400 -0.181 0.000 2.356 384 K HA 0.078 4.404 4.320 0.010 0.000 0.195 384 K C -0.282 175.907 176.600 -0.684 0.000 1.037 384 K CA 0.492 56.532 56.287 -0.412 0.000 1.014 384 K CB 0.422 32.628 32.500 -0.491 0.000 0.815 384 K HN 0.008 nan 8.250 nan 0.000 0.507 385 Y N 0.439 120.692 120.300 -0.078 0.000 2.477 385 Y HA 0.146 4.701 4.550 0.008 0.000 0.347 385 Y C 0.668 176.575 175.900 0.012 0.000 0.981 385 Y CA -1.170 56.916 58.100 -0.023 0.000 1.033 385 Y CB 1.579 40.037 38.460 -0.004 0.000 1.245 385 Y HN -0.154 nan 8.280 nan 0.000 0.455 386 D N 0.899 121.402 120.400 0.173 0.000 2.123 386 D HA -0.139 4.507 4.640 0.010 0.000 0.196 386 D C 0.134 176.537 176.300 0.171 0.000 0.992 386 D CA 1.606 55.683 54.000 0.129 0.000 0.833 386 D CB 0.322 41.177 40.800 0.091 0.000 0.954 386 D HN 0.665 nan 8.370 nan 0.000 0.455 387 Q N 0.362 120.291 119.800 0.215 0.000 2.274 387 Q HA 0.471 4.817 4.340 0.010 0.000 0.268 387 Q C -0.762 175.394 176.000 0.261 0.000 1.015 387 Q CA -0.747 55.198 55.803 0.238 0.000 0.775 387 Q CB 2.419 31.285 28.738 0.214 0.000 1.256 387 Q HN -0.014 nan 8.270 nan 0.000 0.442 388 V N -0.838 119.240 119.914 0.273 0.000 2.864 388 V HA 1.016 5.143 4.120 0.010 0.000 0.314 388 V C -0.787 175.412 176.094 0.176 0.000 1.073 388 V CA -0.525 61.895 62.300 0.201 0.000 0.956 388 V CB 1.515 33.420 31.823 0.137 0.000 1.023 388 V HN 0.962 nan 8.190 nan 0.000 0.435 389 A N 3.256 126.090 122.820 0.022 0.000 2.350 389 A HA 0.901 5.227 4.320 0.010 0.000 0.324 389 A C -0.750 176.618 177.584 -0.360 0.000 1.118 389 A CA -0.726 51.102 52.037 -0.348 0.000 0.783 389 A CB 1.889 20.635 19.000 -0.423 0.000 1.236 389 A HN 1.427 nan 8.150 nan 0.000 0.457 390 V N 2.316 121.780 119.914 -0.750 0.000 2.448 390 V HA 0.395 4.521 4.120 0.010 0.000 0.295 390 V C -1.307 174.443 176.094 -0.573 0.000 1.025 390 V CA -0.393 61.576 62.300 -0.552 0.000 0.859 390 V CB 0.840 32.166 31.823 -0.829 0.000 0.988 390 V HN 0.756 nan 8.190 nan 0.000 0.431 391 Y N 2.672 122.821 120.300 -0.252 0.000 2.360 391 Y HA 0.694 5.251 4.550 0.011 0.000 0.337 391 Y C 0.267 176.134 175.900 -0.054 0.000 1.039 391 Y CA -0.704 57.310 58.100 -0.144 0.000 1.109 391 Y CB 1.729 40.139 38.460 -0.083 0.000 1.201 391 Y HN 0.732 nan 8.280 nan 0.000 0.458 392 E N 1.161 121.433 120.200 0.120 0.000 2.356 392 E HA 0.699 5.055 4.350 0.010 0.000 0.275 392 E C -1.595 175.095 176.600 0.151 0.000 0.904 392 E CA -0.667 55.808 56.400 0.126 0.000 0.757 392 E CB 1.836 31.597 29.700 0.102 0.000 1.232 392 E HN 0.444 nan 8.360 nan 0.000 0.442 393 S N 2.234 118.042 115.700 0.180 0.000 2.561 393 S HA 0.434 4.911 4.470 0.010 0.000 0.292 393 S C -1.736 173.046 174.600 0.304 0.000 1.107 393 S CA -0.380 57.958 58.200 0.230 0.000 0.969 393 S CB 0.453 63.798 63.200 0.241 0.000 1.150 393 S HN 0.578 nan 8.310 nan 0.000 0.451 394 S N 3.318 119.194 115.700 0.293 0.000 2.634 394 S HA 1.027 5.503 4.470 0.010 0.000 0.296 394 S C -0.951 173.862 174.600 0.355 0.000 1.104 394 S CA -0.881 57.458 58.200 0.231 0.000 0.920 394 S CB 1.498 64.743 63.200 0.075 0.000 1.111 394 S HN 1.592 nan 8.310 nan 0.000 0.493 395 F N -2.792 117.247 119.950 0.149 0.000 2.767 395 F HA 0.508 5.041 4.527 0.010 0.000 0.317 395 F C -1.209 174.673 175.800 0.137 0.000 1.119 395 F CA -1.008 57.063 58.000 0.119 0.000 0.971 395 F CB 0.269 39.330 39.000 0.101 0.000 1.251 395 F HN 0.467 nan 8.300 nan 0.000 0.450 396 T N 3.616 118.246 114.554 0.127 0.000 2.761 396 T HA 0.471 4.827 4.350 0.010 0.000 0.296 396 T C -2.535 172.314 174.700 0.248 0.000 0.934 396 T CA -0.919 61.239 62.100 0.095 0.000 1.091 396 T CB 0.666 69.599 68.868 0.107 0.000 0.896 396 T HN 0.385 nan 8.240 nan 0.000 0.515 397 P HA 0.117 nan 4.420 nan 0.000 0.268 397 P C 1.104 178.481 177.300 0.128 0.000 1.208 397 P CA -0.423 62.811 63.100 0.223 0.000 0.777 397 P CB 0.635 32.386 31.700 0.086 0.000 0.875 398 L N 1.963 123.241 121.223 0.091 0.000 2.042 398 L HA -0.201 4.145 4.340 0.010 0.000 0.210 398 L C 2.227 179.133 176.870 0.060 0.000 1.076 398 L CA 1.907 56.787 54.840 0.067 0.000 0.749 398 L CB -0.441 41.643 42.059 0.042 0.000 0.893 398 L HN 0.507 nan 8.230 nan 0.000 0.432 399 M N -2.075 117.537 119.600 0.020 0.000 2.267 399 M HA -0.228 4.258 4.480 0.010 0.000 0.263 399 M C 1.430 177.771 176.300 0.069 0.000 1.063 399 M CA 1.720 57.081 55.300 0.102 0.000 1.090 399 M CB -0.721 31.843 32.600 -0.060 0.000 1.392 399 M HN 0.136 nan 8.290 nan 0.000 0.422 400 H N 0.782 119.923 119.070 0.118 0.000 2.543 400 H HA 0.214 4.776 4.556 0.010 0.000 0.269 400 H C 0.885 176.240 175.328 0.046 0.000 1.005 400 H CA 0.356 56.440 56.048 0.060 0.000 1.146 400 H CB -0.256 29.495 29.762 -0.018 0.000 1.353 400 H HN 0.585 nan 8.280 nan 0.000 0.595 401 N N -0.204 118.579 118.700 0.140 0.000 2.414 401 N HA 0.067 4.813 4.740 0.010 0.000 0.177 401 N C 1.754 177.287 175.510 0.039 0.000 1.062 401 N CA 0.169 53.269 53.050 0.083 0.000 0.890 401 N CB 0.847 39.370 38.487 0.061 0.000 1.070 401 N HN 0.333 nan 8.380 nan 0.000 0.454 402 I N 0.580 121.158 120.570 0.014 0.000 2.867 402 I HA -0.093 4.083 4.170 0.010 0.000 0.265 402 I C 2.136 178.203 176.117 -0.083 0.000 1.162 402 I CA 0.551 61.765 61.300 -0.144 0.000 1.471 402 I CB -0.027 37.724 38.000 -0.415 0.000 1.123 402 I HN 0.047 nan 8.210 nan 0.000 0.440 403 S N 0.274 116.074 115.700 0.168 0.000 2.428 403 S HA 0.071 4.547 4.470 0.010 0.000 0.230 403 S C 1.783 176.498 174.600 0.192 0.000 1.014 403 S CA 0.934 59.315 58.200 0.303 0.000 0.957 403 S CB 0.265 63.745 63.200 0.468 0.000 0.784 403 S HN 0.574 nan 8.310 nan 0.000 0.499 404 G N 0.454 109.343 108.800 0.150 0.000 2.284 404 G HA2 -0.218 3.748 3.960 0.010 0.000 0.216 404 G HA3 -0.218 3.748 3.960 0.010 0.000 0.216 404 G C 0.378 175.352 174.900 0.124 0.000 1.009 404 G CA -0.007 45.164 45.100 0.119 0.000 0.625 404 G HN 0.682 nan 8.290 nan 0.000 0.501 405 S N 2.190 117.937 115.700 0.079 0.000 4.120 405 S HA 0.399 4.875 4.470 0.010 0.000 0.215 405 S C 1.384 175.810 174.600 -0.291 0.000 1.347 405 S CA 0.705 58.809 58.200 -0.159 0.000 0.889 405 S CB 0.665 63.579 63.200 -0.478 0.000 1.585 405 S HN 0.452 nan 8.310 nan 0.000 0.447 406 T N 1.294 115.842 114.554 -0.010 0.000 2.995 406 T HA -0.093 4.263 4.350 0.010 0.000 0.269 406 T C 1.499 176.190 174.700 -0.015 0.000 1.091 406 T CA 1.000 63.113 62.100 0.022 0.000 1.128 406 T CB -0.314 68.612 68.868 0.097 0.000 0.891 406 T HN 0.884 nan 8.240 nan 0.000 0.492 407 Y N 0.939 121.214 120.300 -0.042 0.000 2.516 407 Y HA 0.324 4.881 4.550 0.010 0.000 0.291 407 Y C 0.904 176.755 175.900 -0.082 0.000 1.131 407 Y CA -0.277 57.793 58.100 -0.051 0.000 1.281 407 Y CB -0.572 37.858 38.460 -0.051 0.000 1.013 407 Y HN -0.080 nan 8.280 nan 0.000 0.554 408 K N 2.826 122.810 120.400 -0.694 0.000 2.199 408 K HA 0.064 4.391 4.320 0.010 0.000 0.226 408 K C -0.399 176.062 176.600 -0.231 0.000 1.237 408 K CA 0.230 56.178 56.287 -0.565 0.000 1.170 408 K CB -0.141 31.773 32.500 -0.977 0.000 1.418 408 K HN 0.345 nan 8.250 nan 0.000 0.255 409 K N 1.302 121.615 120.400 -0.145 0.000 2.298 409 K HA 0.126 4.452 4.320 0.010 0.000 0.280 409 K C -0.361 176.132 176.600 -0.178 0.000 1.032 409 K CA -0.362 55.844 56.287 -0.134 0.000 0.958 409 K CB 0.527 32.974 32.500 -0.088 0.000 0.978 409 K HN 0.150 nan 8.250 nan 0.000 0.472 410 F N 3.616 123.260 119.950 -0.509 0.000 2.404 410 F HA 0.413 4.946 4.527 0.009 0.000 0.339 410 F C -0.303 175.225 175.800 -0.455 0.000 1.105 410 F CA -0.442 57.242 58.000 -0.525 0.000 1.087 410 F CB 0.892 39.419 39.000 -0.787 0.000 1.143 410 F HN 0.381 nan 8.300 nan 0.000 0.491 411 M N 6.310 125.612 119.600 -0.496 0.000 2.378 411 M HA 0.608 5.094 4.480 0.010 0.000 0.289 411 M C -2.105 174.121 176.300 -0.122 0.000 1.136 411 M CA -0.647 54.559 55.300 -0.156 0.000 0.917 411 M CB 1.941 34.465 32.600 -0.126 0.000 1.669 411 M HN 0.339 nan 8.290 nan 0.000 0.461 412 V N 4.123 124.103 119.914 0.110 0.000 2.588 412 V HA 0.672 4.798 4.120 0.010 0.000 0.304 412 V C -0.936 175.249 176.094 0.151 0.000 1.042 412 V CA -0.754 61.636 62.300 0.149 0.000 0.877 412 V CB 2.048 34.033 31.823 0.270 0.000 0.996 412 V HN 0.873 nan 8.190 nan 0.000 0.425 413 R N 4.769 125.359 120.500 0.151 0.000 2.575 413 R HA 0.769 5.115 4.340 0.010 0.000 0.293 413 R C -1.514 174.896 176.300 0.184 0.000 0.983 413 R CA -0.653 55.549 56.100 0.170 0.000 0.887 413 R CB 2.608 33.008 30.300 0.166 0.000 1.184 413 R HN 0.597 nan 8.270 nan 0.000 0.445 414 I N 2.918 123.574 120.570 0.143 0.000 2.509 414 I HA 0.404 4.580 4.170 0.010 0.000 0.293 414 I C -0.209 175.978 176.117 0.116 0.000 1.020 414 I CA -1.325 60.010 61.300 0.058 0.000 1.088 414 I CB 2.331 40.264 38.000 -0.113 0.000 1.267 414 I HN 0.369 nan 8.210 nan 0.000 0.430 415 V N 3.003 122.974 119.914 0.094 0.000 2.555 415 V HA 0.873 4.999 4.120 0.010 0.000 0.302 415 V C -0.241 175.876 176.094 0.038 0.000 1.038 415 V CA -0.017 62.341 62.300 0.096 0.000 0.887 415 V CB 1.686 33.586 31.823 0.128 0.000 0.991 415 V HN 0.888 nan 8.190 nan 0.000 0.434 416 T N 1.259 115.843 114.554 0.050 0.000 2.864 416 T HA 0.478 4.834 4.350 0.010 0.000 0.289 416 T C -0.482 174.199 174.700 -0.031 0.000 1.082 416 T CA -0.639 61.458 62.100 -0.005 0.000 1.009 416 T CB 1.540 70.441 68.868 0.054 0.000 1.234 416 T HN 0.946 nan 8.240 nan 0.000 0.526 417 N N -0.284 118.346 118.700 -0.116 0.000 2.437 417 N HA 0.124 4.871 4.740 0.010 0.000 0.243 417 N C 0.683 176.229 175.510 0.060 0.000 1.041 417 N CA -0.396 52.543 53.050 -0.185 0.000 0.940 417 N CB 0.449 38.719 38.487 -0.362 0.000 1.133 417 N HN 0.725 nan 8.380 nan 0.000 0.506 418 H N 3.867 122.960 119.070 0.037 0.000 2.422 418 H HA -0.079 4.483 4.556 0.010 0.000 0.298 418 H C 1.849 177.217 175.328 0.067 0.000 1.098 418 H CA 1.894 58.004 56.048 0.103 0.000 1.315 418 H CB 0.075 29.941 29.762 0.174 0.000 1.382 418 H HN 0.761 nan 8.280 nan 0.000 0.523 419 A N 0.402 123.248 122.820 0.044 0.000 1.908 419 A HA -0.172 4.154 4.320 0.010 0.000 0.218 419 A C 1.728 179.289 177.584 -0.038 0.000 1.181 419 A CA 2.142 54.169 52.037 -0.017 0.000 0.627 419 A CB -0.158 18.870 19.000 0.048 0.000 0.818 419 A HN 0.702 nan 8.150 nan 0.000 0.445 420 D N -4.495 115.896 120.400 -0.015 0.000 2.520 420 D HA 0.277 4.923 4.640 0.010 0.000 0.223 420 D C 1.042 177.332 176.300 -0.016 0.000 1.186 420 D CA 0.902 54.892 54.000 -0.017 0.000 0.821 420 D CB -0.637 40.161 40.800 -0.003 0.000 1.072 420 D HN 0.906 nan 8.370 nan 0.000 0.518 421 G N 1.182 109.987 108.800 0.008 0.000 2.155 421 G HA2 -0.360 3.606 3.960 0.010 0.000 0.257 421 G HA3 -0.360 3.606 3.960 0.010 0.000 0.257 421 G C 0.048 174.909 174.900 -0.065 0.000 0.983 421 G CA 0.455 45.565 45.100 0.016 0.000 0.676 421 G HN 0.628 nan 8.290 nan 0.000 0.528 422 E N 0.259 120.417 120.200 -0.070 0.000 2.414 422 E HA 0.316 4.672 4.350 0.010 0.000 0.263 422 E C 0.363 176.890 176.600 -0.123 0.000 1.000 422 E CA -0.417 55.930 56.400 -0.088 0.000 0.914 422 E CB 0.618 30.282 29.700 -0.060 0.000 0.948 422 E HN 0.122 nan 8.360 nan 0.000 0.444 423 V N 7.071 126.891 119.914 -0.157 0.000 2.455 423 V HA 0.003 4.129 4.120 0.010 0.000 0.273 423 V C 1.165 177.205 176.094 -0.090 0.000 1.045 423 V CA 0.122 62.306 62.300 -0.192 0.000 0.976 423 V CB 0.900 32.519 31.823 -0.339 0.000 0.993 423 V HN 0.724 nan 8.190 nan 0.000 0.475 424 L N 4.319 125.514 121.223 -0.047 0.000 2.253 424 L HA 0.429 4.775 4.340 0.010 0.000 0.205 424 L C 1.126 178.020 176.870 0.039 0.000 1.078 424 L CA 0.846 55.724 54.840 0.063 0.000 0.805 424 L CB -0.086 42.059 42.059 0.143 0.000 0.963 424 L HN 0.749 nan 8.230 nan 0.000 0.459 425 G N -0.554 108.255 108.800 0.015 0.000 2.746 425 G HA2 0.553 4.519 3.960 0.010 0.000 0.297 425 G HA3 0.553 4.519 3.960 0.010 0.000 0.297 425 G C -1.869 172.899 174.900 -0.220 0.000 1.426 425 G CA -0.259 44.803 45.100 -0.064 0.000 0.989 425 G HN -0.262 nan 8.290 nan 0.000 0.520 426 V N 3.223 122.857 119.914 -0.467 0.000 2.487 426 V HA 0.523 4.649 4.120 0.010 0.000 0.298 426 V C -0.942 174.760 176.094 -0.655 0.000 1.028 426 V CA -0.867 61.232 62.300 -0.335 0.000 0.860 426 V CB 1.641 33.416 31.823 -0.081 0.000 0.991 426 V HN 0.773 nan 8.190 nan 0.000 0.427 427 H N 5.743 124.827 119.070 0.023 0.000 2.708 427 H HA 0.577 5.140 4.556 0.011 0.000 0.320 427 H C -0.675 174.641 175.328 -0.020 0.000 0.991 427 H CA -0.382 55.671 56.048 0.009 0.000 1.243 427 H CB 1.710 31.486 29.762 0.023 0.000 1.446 427 H HN 0.493 nan 8.280 nan 0.000 0.502 428 M N 2.892 122.482 119.600 -0.017 0.000 2.578 428 M HA 0.365 4.851 4.480 0.010 0.000 0.321 428 M C -0.892 175.255 176.300 -0.254 0.000 1.182 428 M CA -1.125 54.082 55.300 -0.154 0.000 0.965 428 M CB 2.633 35.133 32.600 -0.167 0.000 1.694 428 M HN 0.299 nan 8.290 nan 0.000 0.461 429 L N 1.587 122.531 121.223 -0.464 0.000 2.409 429 L HA 0.978 5.324 4.340 0.010 0.000 0.272 429 L C -0.642 175.809 176.870 -0.699 0.000 0.980 429 L CA 0.339 54.928 54.840 -0.418 0.000 0.826 429 L CB 1.897 43.794 42.059 -0.270 0.000 1.268 429 L HN 0.808 nan 8.230 nan 0.000 0.407 430 G N 2.792 111.318 108.800 -0.456 0.000 2.353 430 G HA2 0.079 4.046 3.960 0.010 0.000 0.308 430 G HA3 0.079 4.046 3.960 0.010 0.000 0.308 430 G C -1.801 173.099 174.900 0.001 0.000 1.418 430 G CA -0.944 43.981 45.100 -0.291 0.000 0.966 430 G HN 0.618 nan 8.290 nan 0.000 0.638 431 D N 0.031 120.538 120.400 0.178 0.000 2.414 431 D HA 0.434 5.080 4.640 0.010 0.000 0.242 431 D C 1.089 177.524 176.300 0.225 0.000 1.129 431 D CA 1.635 55.722 54.000 0.145 0.000 0.885 431 D CB 1.234 42.109 40.800 0.125 0.000 1.198 431 D HN 0.689 nan 8.370 nan 0.000 0.437 432 S N -0.147 115.630 115.700 0.128 0.000 2.154 432 S HA -0.272 4.204 4.470 0.010 0.000 0.247 432 S C 1.758 176.431 174.600 0.122 0.000 1.170 432 S CA 1.310 59.583 58.200 0.122 0.000 1.419 432 S CB -1.218 62.054 63.200 0.120 0.000 1.768 432 S HN 0.663 nan 8.310 nan 0.000 0.587 433 S N 1.610 117.380 115.700 0.117 0.000 2.420 433 S HA -0.067 4.409 4.470 0.010 0.000 0.237 433 S C -0.624 173.947 174.600 -0.049 0.000 1.023 433 S CA 1.616 59.834 58.200 0.031 0.000 0.991 433 S CB -1.465 61.660 63.200 -0.124 0.000 0.792 433 S HN 0.507 nan 8.310 nan 0.000 0.488 434 P HA -0.029 nan 4.420 nan 0.000 0.217 434 P C 1.607 178.879 177.300 -0.047 0.000 1.150 434 P CA 1.158 64.163 63.100 -0.159 0.000 0.832 434 P CB -0.024 31.525 31.700 -0.251 0.000 0.787 435 E N -0.808 119.393 120.200 0.002 0.000 2.122 435 E HA -0.016 4.341 4.350 0.010 0.000 0.190 435 E C 2.093 178.696 176.600 0.005 0.000 0.977 435 E CA 0.793 57.202 56.400 0.014 0.000 0.820 435 E CB -0.552 29.163 29.700 0.025 0.000 0.770 435 E HN 0.315 nan 8.360 nan 0.000 0.462 436 I N 0.888 121.471 120.570 0.022 0.000 2.226 436 I HA -0.233 3.943 4.170 0.010 0.000 0.245 436 I C 2.484 178.599 176.117 -0.003 0.000 1.100 436 I CA 0.661 61.975 61.300 0.024 0.000 1.374 436 I CB -0.158 37.892 38.000 0.084 0.000 1.057 436 I HN 0.007 nan 8.210 nan 0.000 0.413 437 I N 0.755 121.317 120.570 -0.014 0.000 2.567 437 I HA -0.296 3.880 4.170 0.010 0.000 0.257 437 I C 2.490 178.580 176.117 -0.045 0.000 1.184 437 I CA 1.295 62.573 61.300 -0.036 0.000 1.451 437 I CB -0.140 37.825 38.000 -0.059 0.000 1.089 437 I HN 0.237 nan 8.210 nan 0.000 0.441 438 Q N 0.359 120.136 119.800 -0.039 0.000 2.119 438 Q HA -0.177 4.169 4.340 0.010 0.000 0.201 438 Q C 2.230 178.204 176.000 -0.044 0.000 0.972 438 Q CA 2.353 58.132 55.803 -0.039 0.000 0.847 438 Q CB -0.338 28.383 28.738 -0.028 0.000 0.903 438 Q HN 0.611 nan 8.270 nan 0.000 0.433 439 S N -1.422 114.250 115.700 -0.048 0.000 2.436 439 S HA -0.018 4.458 4.470 0.010 0.000 0.228 439 S C 1.958 176.509 174.600 -0.082 0.000 1.014 439 S CA 0.733 58.895 58.200 -0.063 0.000 0.950 439 S CB -0.436 62.723 63.200 -0.068 0.000 0.784 439 S HN 0.188 nan 8.310 nan 0.000 0.504 440 V N 2.369 122.237 119.914 -0.077 0.000 2.490 440 V HA -0.106 4.021 4.120 0.010 0.000 0.250 440 V C 3.021 179.092 176.094 -0.037 0.000 1.061 440 V CA 1.549 63.804 62.300 -0.075 0.000 1.064 440 V CB -1.285 30.521 31.823 -0.027 0.000 0.670 440 V HN 0.642 nan 8.190 nan 0.000 0.461 441 A N 0.117 122.910 122.820 -0.044 0.000 1.902 441 A HA -0.187 4.140 4.320 0.010 0.000 0.217 441 A C 2.132 179.694 177.584 -0.038 0.000 1.181 441 A CA 1.878 53.889 52.037 -0.044 0.000 0.623 441 A CB -0.512 18.457 19.000 -0.053 0.000 0.818 441 A HN 0.523 nan 8.150 nan 0.000 0.443 442 I N -0.399 120.145 120.570 -0.044 0.000 2.208 442 I HA -0.372 3.804 4.170 0.010 0.000 0.245 442 I C 2.554 178.651 176.117 -0.034 0.000 1.097 442 I CA 1.351 62.626 61.300 -0.041 0.000 1.363 442 I CB -0.839 37.131 38.000 -0.049 0.000 1.051 442 I HN 0.390 nan 8.210 nan 0.000 0.413 443 C N 0.601 119.877 119.300 -0.040 0.000 2.413 443 C HA -0.167 4.299 4.460 0.010 0.000 0.277 443 C C 2.703 177.717 174.990 0.041 0.000 1.228 443 C CA 0.470 59.482 59.018 -0.009 0.000 1.731 443 C CB -1.054 26.674 27.740 -0.020 0.000 2.042 443 C HN 0.433 nan 8.230 nan 0.000 0.468 444 L N 1.007 122.257 121.223 0.046 0.000 2.131 444 L HA -0.106 4.240 4.340 0.010 0.000 0.210 444 L C 2.405 179.277 176.870 0.004 0.000 1.092 444 L CA 1.673 56.531 54.840 0.030 0.000 0.759 444 L CB -0.733 41.327 42.059 0.001 0.000 0.903 444 L HN 0.279 nan 8.230 nan 0.000 0.435 445 K N -0.483 119.912 120.400 -0.007 0.000 2.148 445 K HA -0.050 4.276 4.320 0.010 0.000 0.204 445 K C 1.789 178.389 176.600 -0.000 0.000 1.050 445 K CA 1.292 57.572 56.287 -0.011 0.000 0.942 445 K CB -0.071 32.418 32.500 -0.019 0.000 0.724 445 K HN 0.237 nan 8.250 nan 0.000 0.446 446 M N -0.765 118.837 119.600 0.003 0.000 2.618 446 M HA 0.179 4.665 4.480 0.010 0.000 0.240 446 M C 0.676 176.985 176.300 0.014 0.000 1.123 446 M CA 0.674 55.977 55.300 0.006 0.000 1.060 446 M CB 0.351 32.951 32.600 0.000 0.000 1.535 446 M HN 0.346 nan 8.290 nan 0.000 0.507 447 G N 1.506 110.317 108.800 0.018 0.000 2.176 447 G HA2 -0.209 3.757 3.960 0.010 0.000 0.252 447 G HA3 -0.209 3.757 3.960 0.010 0.000 0.252 447 G C 0.195 175.106 174.900 0.018 0.000 1.024 447 G CA 0.069 45.179 45.100 0.017 0.000 0.755 447 G HN 0.735 nan 8.290 nan 0.000 0.507 448 A N -0.541 122.308 122.820 0.049 0.000 2.531 448 A HA 0.535 4.861 4.320 0.010 0.000 0.236 448 A C 0.824 178.413 177.584 0.009 0.000 1.062 448 A CA 0.984 53.073 52.037 0.088 0.000 0.760 448 A CB 0.362 19.517 19.000 0.259 0.000 0.995 448 A HN 0.581 nan 8.150 nan 0.000 0.501 449 K N 0.946 121.322 120.400 -0.039 0.000 2.245 449 K HA 0.415 4.741 4.320 0.010 0.000 0.234 449 K C 0.887 177.317 176.600 -0.283 0.000 1.021 449 K CA -0.794 55.405 56.287 -0.147 0.000 0.898 449 K CB 1.076 33.506 32.500 -0.117 0.000 1.163 449 K HN 0.536 nan 8.250 nan 0.000 0.459 450 I N 1.152 121.494 120.570 -0.380 0.000 2.493 450 I HA -0.226 3.950 4.170 0.010 0.000 0.254 450 I C 1.790 177.501 176.117 -0.677 0.000 1.160 450 I CA 1.580 62.547 61.300 -0.555 0.000 1.445 450 I CB -0.068 37.632 38.000 -0.500 0.000 1.086 450 I HN 0.674 nan 8.210 nan 0.000 0.433 451 S N -0.909 114.376 115.700 -0.692 0.000 2.515 451 S HA -0.088 4.388 4.470 0.010 0.000 0.231 451 S C 1.572 175.804 174.600 -0.613 0.000 0.987 451 S CA 0.879 58.398 58.200 -1.135 0.000 0.936 451 S CB -0.521 62.380 63.200 -0.499 0.000 0.766 451 S HN 0.475 nan 8.310 nan 0.000 0.528 452 D N 0.518 120.764 120.400 -0.255 0.000 2.249 452 D HA 0.121 4.768 4.640 0.010 0.000 0.205 452 D C 1.188 177.516 176.300 0.047 0.000 0.962 452 D CA 0.592 54.560 54.000 -0.053 0.000 0.860 452 D CB -0.160 40.670 40.800 0.049 0.000 0.955 452 D HN 0.360 nan 8.370 nan 0.000 0.505 453 F N 1.134 120.937 119.950 -0.246 0.000 2.053 453 F HA -0.146 4.386 4.527 0.008 0.000 0.292 453 F C 2.403 178.161 175.800 -0.069 0.000 1.125 453 F CA 0.687 58.603 58.000 -0.141 0.000 1.193 453 F CB -1.451 37.470 39.000 -0.132 0.000 0.996 453 F HN 0.026 nan 8.300 nan 0.000 0.470 454 Y N -0.663 119.730 120.300 0.155 0.000 2.497 454 Y HA -0.007 4.551 4.550 0.013 0.000 0.292 454 Y C 1.344 177.267 175.900 0.039 0.000 1.137 454 Y CA 0.615 58.755 58.100 0.067 0.000 1.285 454 Y CB -1.849 36.633 38.460 0.037 0.000 0.991 454 Y HN -0.003 nan 8.280 nan 0.000 0.556 455 N N 0.203 119.007 118.700 0.173 0.000 2.383 455 N HA 0.032 4.778 4.740 0.010 0.000 0.192 455 N C -0.486 175.063 175.510 0.065 0.000 1.141 455 N CA 0.508 53.643 53.050 0.143 0.000 0.851 455 N CB 0.011 38.531 38.487 0.056 0.000 0.976 455 N HN 0.298 nan 8.380 nan 0.000 0.465 456 T N 0.747 115.332 114.554 0.052 0.000 2.824 456 T HA 0.440 4.796 4.350 0.010 0.000 0.280 456 T C 0.695 175.402 174.700 0.012 0.000 0.995 456 T CA -0.491 61.612 62.100 0.006 0.000 1.009 456 T CB 1.777 70.620 68.868 -0.041 0.000 0.955 456 T HN -0.079 nan 8.240 nan 0.000 0.452 457 I N 2.455 123.023 120.570 -0.004 0.000 2.496 457 I HA 0.314 4.490 4.170 0.010 0.000 0.285 457 I C 1.376 177.481 176.117 -0.020 0.000 1.080 457 I CA -0.020 61.273 61.300 -0.011 0.000 1.404 457 I CB 0.617 38.608 38.000 -0.014 0.000 1.403 457 I HN 0.692 nan 8.210 nan 0.000 0.539 458 G N 5.337 114.122 108.800 -0.026 0.000 2.606 458 G HA2 0.410 4.377 3.960 0.010 0.000 0.252 458 G HA3 0.410 4.377 3.960 0.010 0.000 0.252 458 G C -0.548 174.346 174.900 -0.011 0.000 1.206 458 G CA -0.396 44.690 45.100 -0.025 0.000 0.861 458 G HN 0.386 nan 8.290 nan 0.000 0.561 459 V N 1.386 121.301 119.914 0.003 0.000 2.398 459 V HA 0.337 4.463 4.120 0.010 0.000 0.286 459 V C -0.438 175.701 176.094 0.075 0.000 1.026 459 V CA -0.567 61.745 62.300 0.020 0.000 0.868 459 V CB 1.099 32.918 31.823 -0.007 0.000 0.982 459 V HN 0.844 nan 8.190 nan 0.000 0.443 460 H N 5.473 124.513 119.070 -0.051 0.000 2.538 460 H HA 0.737 5.299 4.556 0.010 0.000 0.353 460 H C -2.565 172.733 175.328 -0.049 0.000 1.109 460 H CA -1.777 54.237 56.048 -0.056 0.000 1.192 460 H CB 2.054 31.786 29.762 -0.051 0.000 1.555 460 H HN 0.519 nan 8.280 nan 0.000 0.518 461 P HA 0.365 nan 4.420 nan 0.000 0.296 461 P C -1.374 175.829 177.300 -0.162 0.000 1.306 461 P CA -0.667 62.203 63.100 -0.383 0.000 0.818 461 P CB 1.523 32.916 31.700 -0.512 0.000 0.969 462 T N -2.292 112.201 114.554 -0.102 0.000 2.894 462 T HA 0.332 4.688 4.350 0.010 0.000 0.309 462 T C 0.616 175.229 174.700 -0.145 0.000 1.208 462 T CA -0.594 61.443 62.100 -0.106 0.000 1.016 462 T CB 1.216 70.042 68.868 -0.070 0.000 1.192 462 T HN -0.005 nan 8.240 nan 0.000 0.491 463 S N 0.586 116.146 115.700 -0.233 0.000 2.406 463 S HA 0.078 4.554 4.470 0.010 0.000 0.228 463 S C 2.463 176.907 174.600 -0.259 0.000 1.020 463 S CA 0.810 58.756 58.200 -0.424 0.000 0.965 463 S CB -0.682 61.811 63.200 -1.178 0.000 0.798 463 S HN 0.945 nan 8.310 nan 0.000 0.488 464 A N 2.557 125.299 122.820 -0.131 0.000 1.940 464 A HA -0.213 4.113 4.320 0.010 0.000 0.219 464 A C 2.016 179.599 177.584 -0.003 0.000 1.176 464 A CA 1.713 53.743 52.037 -0.011 0.000 0.631 464 A CB -0.720 18.272 19.000 -0.013 0.000 0.814 464 A HN 0.752 nan 8.150 nan 0.000 0.446 465 E N -0.317 119.864 120.200 -0.031 0.000 2.396 465 E HA -0.262 4.095 4.350 0.010 0.000 0.200 465 E C 1.483 178.079 176.600 -0.007 0.000 1.023 465 E CA 1.335 57.724 56.400 -0.019 0.000 0.857 465 E CB -0.255 29.437 29.700 -0.013 0.000 0.775 465 E HN 0.533 nan 8.360 nan 0.000 0.525 466 E N 0.802 121.000 120.200 -0.003 0.000 2.209 466 E HA -0.147 4.210 4.350 0.010 0.000 0.196 466 E C 1.649 178.326 176.600 0.127 0.000 0.993 466 E CA 0.618 57.044 56.400 0.042 0.000 0.819 466 E CB -0.109 29.681 29.700 0.151 0.000 0.745 466 E HN 0.279 nan 8.360 nan 0.000 0.477 467 L N -0.434 120.878 121.223 0.148 0.000 2.131 467 L HA -0.145 4.202 4.340 0.010 0.000 0.210 467 L C 1.791 178.799 176.870 0.230 0.000 1.092 467 L CA 1.108 56.079 54.840 0.218 0.000 0.759 467 L CB -0.713 41.454 42.059 0.179 0.000 0.903 467 L HN 0.253 nan 8.230 nan 0.000 0.435 468 C N -1.206 118.175 119.300 0.134 0.000 2.480 468 C HA 0.226 4.692 4.460 0.010 0.000 0.317 468 C C 1.460 176.527 174.990 0.129 0.000 1.300 468 C CA -0.091 59.013 59.018 0.143 0.000 1.706 468 C CB -1.674 26.107 27.740 0.068 0.000 1.840 468 C HN 0.386 nan 8.230 nan 0.000 0.596 469 S N 0.059 115.826 115.700 0.112 0.000 2.941 469 S HA 0.341 4.817 4.470 0.010 0.000 0.251 469 S C -0.088 174.559 174.600 0.078 0.000 1.029 469 S CA -0.153 58.086 58.200 0.065 0.000 1.062 469 S CB -0.044 63.163 63.200 0.011 0.000 0.977 469 S HN 0.536 nan 8.310 nan 0.000 0.552 470 M N 1.607 121.282 119.600 0.126 0.000 2.046 470 M HA 0.461 4.947 4.480 0.010 0.000 0.309 470 M C 0.624 177.029 176.300 0.175 0.000 0.935 470 M CA -0.180 55.209 55.300 0.149 0.000 0.915 470 M CB 1.629 34.320 32.600 0.152 0.000 1.474 470 M HN 0.035 nan 8.290 nan 0.000 0.415 471 R N -0.262 120.325 120.500 0.146 0.000 2.310 471 R HA 0.233 4.579 4.340 0.010 0.000 0.199 471 R C 0.036 176.503 176.300 0.278 0.000 0.891 471 R CA 0.288 56.443 56.100 0.091 0.000 1.060 471 R CB 0.698 30.848 30.300 -0.249 0.000 1.188 471 R HN 0.430 nan 8.270 nan 0.000 0.607 472 T N 3.718 118.384 114.554 0.186 0.000 2.799 472 T HA 0.338 4.694 4.350 0.010 0.000 0.286 472 T C -2.536 172.077 174.700 -0.144 0.000 0.973 472 T CA -1.486 60.652 62.100 0.063 0.000 1.035 472 T CB 1.943 70.823 68.868 0.020 0.000 0.932 472 T HN -0.109 nan 8.240 nan 0.000 0.469 473 P HA 0.356 nan 4.420 nan 0.000 0.278 473 P C 0.278 177.201 177.300 -0.627 0.000 1.238 473 P CA -0.448 62.026 63.100 -1.043 0.000 0.794 473 P CB 0.698 31.574 31.700 -1.374 0.000 0.955 474 A N 2.747 125.223 122.820 -0.574 0.000 1.854 474 A HA 0.054 4.381 4.320 0.010 0.000 0.214 474 A C 0.436 177.905 177.584 -0.192 0.000 1.192 474 A CA 1.713 53.616 52.037 -0.224 0.000 0.611 474 A CB -0.979 18.016 19.000 -0.009 0.000 0.832 474 A HN 0.717 nan 8.150 nan 0.000 0.442 475 Y N -5.702 114.187 120.300 -0.684 0.000 2.905 475 Y HA 0.708 5.265 4.550 0.011 0.000 0.322 475 Y C -0.867 174.333 175.900 -1.166 0.000 1.455 475 Y CA -2.618 55.050 58.100 -0.720 0.000 1.083 475 Y CB 0.269 38.511 38.460 -0.364 0.000 1.473 475 Y HN 0.004 nan 8.280 nan 0.000 0.449 476 F N -1.210 118.640 119.950 -0.166 0.000 2.849 476 F HA 0.716 5.249 4.527 0.009 0.000 0.341 476 F C -1.576 174.089 175.800 -0.226 0.000 1.185 476 F CA -1.590 56.281 58.000 -0.216 0.000 1.007 476 F CB 1.369 40.284 39.000 -0.141 0.000 1.454 476 F HN 0.379 nan 8.300 nan 0.000 0.518 477 Y N 0.461 120.919 120.300 0.262 0.000 2.317 477 Y HA 0.330 4.886 4.550 0.010 0.000 0.325 477 Y C -0.725 175.267 175.900 0.153 0.000 1.066 477 Y CA -0.895 57.314 58.100 0.180 0.000 1.203 477 Y CB 1.766 40.305 38.460 0.132 0.000 1.127 477 Y HN 0.420 nan 8.280 nan 0.000 0.451 478 E N 2.918 123.271 120.200 0.254 0.000 2.174 478 E HA 0.288 4.644 4.350 0.010 0.000 0.282 478 E C -0.306 176.384 176.600 0.150 0.000 0.992 478 E CA -0.680 55.819 56.400 0.165 0.000 0.803 478 E CB 0.765 30.522 29.700 0.096 0.000 1.090 478 E HN 0.505 nan 8.360 nan 0.000 0.396 479 K N 2.460 122.933 120.400 0.123 0.000 3.139 479 K HA -0.316 4.010 4.320 0.010 0.000 0.261 479 K C 0.572 177.227 176.600 0.092 0.000 0.895 479 K CA 0.851 57.191 56.287 0.088 0.000 0.664 479 K CB -1.378 31.158 32.500 0.060 0.000 1.388 479 K HN 0.989 nan 8.250 nan 0.000 0.472 480 G N -0.527 108.350 108.800 0.128 0.000 2.176 480 G HA2 -0.356 3.610 3.960 0.010 0.000 0.253 480 G HA3 -0.356 3.610 3.960 0.010 0.000 0.253 480 G C -0.098 174.931 174.900 0.214 0.000 0.979 480 G CA 0.541 45.706 45.100 0.110 0.000 0.641 480 G HN 0.426 nan 8.290 nan 0.000 0.530 481 K N 0.472 121.031 120.400 0.265 0.000 2.270 481 K HA 0.545 4.871 4.320 0.010 0.000 0.255 481 K C 0.346 177.108 176.600 0.270 0.000 0.936 481 K CA -1.094 55.341 56.287 0.248 0.000 0.809 481 K CB 0.866 33.444 32.500 0.131 0.000 1.131 481 K HN 0.133 nan 8.250 nan 0.000 0.427 482 R N 4.440 125.024 120.500 0.139 0.000 2.387 482 R HA 0.084 4.430 4.340 0.010 0.000 0.321 482 R C -0.926 175.344 176.300 -0.049 0.000 1.174 482 R CA -0.154 55.828 56.100 -0.197 0.000 1.002 482 R CB 0.213 30.310 30.300 -0.338 0.000 1.028 482 R HN 0.396 nan 8.270 nan 0.000 0.482 483 V N 3.884 123.817 119.914 0.032 0.000 2.509 483 V HA 0.058 4.184 4.120 0.010 0.000 0.284 483 V C 0.831 176.998 176.094 0.122 0.000 1.047 483 V CA -0.187 62.152 62.300 0.064 0.000 0.952 483 V CB 1.646 33.510 31.823 0.068 0.000 0.988 483 V HN 0.801 nan 8.190 nan 0.000 0.469 484 E N 4.080 124.330 120.200 0.083 0.000 2.478 484 E HA 0.037 4.393 4.350 0.010 0.000 0.198 484 E C 0.097 176.833 176.600 0.226 0.000 1.046 484 E CA 0.628 57.097 56.400 0.115 0.000 0.870 484 E CB -0.009 29.712 29.700 0.036 0.000 0.818 484 E HN 0.730 nan 8.360 nan 0.000 0.527 485 K N -1.405 119.106 120.400 0.185 0.000 2.653 485 K HA 0.165 4.492 4.320 0.010 0.000 0.274 485 K C -1.151 175.332 176.600 -0.196 0.000 0.974 485 K CA -0.733 55.580 56.287 0.042 0.000 0.868 485 K CB 0.244 32.770 32.500 0.044 0.000 1.408 485 K HN -0.255 nan 8.250 nan 0.000 0.397 486 I N 3.000 123.264 120.570 -0.510 0.000 2.494 486 I HA 0.134 4.310 4.170 0.010 0.000 0.289 486 I C -0.019 176.000 176.117 -0.164 0.000 1.106 486 I CA 0.436 61.532 61.300 -0.340 0.000 1.369 486 I CB -0.116 37.643 38.000 -0.401 0.000 1.410 486 I HN 0.677 nan 8.210 nan 0.000 0.523 487 D N 0.000 120.345 120.400 -0.092 0.000 6.856 487 D HA 0.000 4.646 4.640 0.010 0.000 0.175 487 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 487 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 487 D HN 0.000 nan 8.370 nan 0.000 0.683