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 1jhw_1_A DATA FIRST_RESID 11 DATA SEQUENCE PFPGSVQDPG LHVWRVEKLK PVPVAQENQG VFFSGDSYLV LHNGPEEVSH DATA SEQUENCE LHLWIGQQSS RDEQGACAVL AVQLDDYLGG RPVQHREVQG NESDLFMSYF DATA SEQUENCE PRGLKYQEGG VESGFKHVVP NEVVVQRLYQ VKGAKNIRAT ERALNWDSFN DATA SEQUENCE TGDCFILDLG QNIFAWCGGK SNILERNKAR DLALAIRDSE RQGKAQVEIV DATA SEQUENCE TDGEEPAEMI QVLGPKPALK EGNPXXXXXX XXXXAQAAAL YKVSDATGQM DATA SEQUENCE NLTKVADSSP FALELLISDD CFVLDNGLCG KIYIWKGRKA NEKERQAALQ DATA SEQUENCE VAEGFISRMQ YAPNTQVEIL PQGRESPIFK QFFKDW 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.101 177.300 -0.332 0.000 1.155 11 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 11 P CB 0.000 31.585 31.700 -0.192 0.000 0.726 12 F N 1.842 121.618 119.950 -0.290 0.000 2.375 12 F HA 0.428 4.955 4.527 0.000 0.000 0.317 12 F C -0.035 175.581 175.800 -0.308 0.000 1.124 12 F CA -1.327 56.435 58.000 -0.398 0.000 1.050 12 F CB 0.742 39.398 39.000 -0.574 0.000 1.314 12 F HN 0.003 nan 8.300 nan 0.000 0.511 13 P HA 0.025 nan 4.420 nan 0.000 0.216 13 P C 0.700 177.964 177.300 -0.059 0.000 1.153 13 P CA 1.692 64.808 63.100 0.027 0.000 0.848 13 P CB 0.067 31.853 31.700 0.143 0.000 0.787 14 G N -0.524 108.163 108.800 -0.189 0.000 2.134 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 14 G C 0.725 175.622 174.900 -0.006 0.000 0.993 14 G CA 0.465 45.449 45.100 -0.194 0.000 0.669 14 G HN 0.591 nan 8.290 nan 0.000 0.519 15 S N -1.212 114.486 115.700 -0.004 0.000 2.559 15 S HA 0.296 4.766 4.470 0.000 0.000 0.226 15 S C 1.892 176.485 174.600 -0.012 0.000 1.000 15 S CA 0.927 59.156 58.200 0.048 0.000 0.948 15 S CB 0.672 63.929 63.200 0.094 0.000 0.870 15 S HN 0.724 nan 8.310 nan 0.000 0.497 16 V N 1.588 121.434 119.914 -0.113 0.000 2.982 16 V HA -0.152 3.968 4.120 0.000 0.000 0.265 16 V C 3.147 179.088 176.094 -0.256 0.000 1.122 16 V CA 2.169 64.281 62.300 -0.314 0.000 1.143 16 V CB -2.064 29.557 31.823 -0.338 0.000 0.726 16 V HN 0.792 nan 8.190 nan 0.000 0.507 17 Q N 0.310 120.081 119.800 -0.047 0.000 2.123 17 Q HA 0.032 4.372 4.340 0.000 0.000 0.196 17 Q C 1.392 177.445 176.000 0.089 0.000 0.958 17 Q CA 1.163 56.992 55.803 0.043 0.000 0.841 17 Q CB -1.242 27.550 28.738 0.089 0.000 0.915 17 Q HN 0.789 nan 8.270 nan 0.000 0.455 18 D N 2.504 122.969 120.400 0.108 0.000 2.752 18 D HA 0.289 4.929 4.640 0.000 0.000 0.225 18 D C -2.261 174.173 176.300 0.223 0.000 1.104 18 D CA -0.315 53.777 54.000 0.153 0.000 0.832 18 D CB -0.577 40.319 40.800 0.160 0.000 1.161 18 D HN 0.434 nan 8.370 nan 0.000 0.505 19 P HA 0.521 nan 4.420 nan 0.000 0.270 19 P C 1.014 178.360 177.300 0.077 0.000 1.223 19 P CA 1.112 64.290 63.100 0.131 0.000 0.785 19 P CB 1.228 32.975 31.700 0.079 0.000 0.923 20 G N 0.130 108.936 108.800 0.009 0.000 2.236 20 G HA2 0.132 4.092 3.960 0.000 0.000 0.231 20 G HA3 0.132 4.092 3.960 0.000 0.000 0.231 20 G C -2.183 172.521 174.900 -0.327 0.000 1.334 20 G CA -0.639 44.375 45.100 -0.142 0.000 1.137 20 G HN 0.639 nan 8.290 nan 0.000 0.482 21 L N 0.673 121.560 121.223 -0.560 0.000 2.381 21 L HA 0.891 5.231 4.340 0.000 0.000 0.268 21 L C -1.007 175.283 176.870 -0.966 0.000 0.997 21 L CA -0.703 53.778 54.840 -0.599 0.000 0.818 21 L CB 2.184 44.065 42.059 -0.298 0.000 1.310 21 L HN 0.794 nan 8.230 nan 0.000 0.416 22 H N 2.794 121.687 119.070 -0.295 0.000 2.782 22 H HA 0.696 5.252 4.556 0.000 0.000 0.347 22 H C -1.115 173.722 175.328 -0.818 0.000 1.038 22 H CA -0.988 54.629 56.048 -0.717 0.000 1.255 22 H CB 1.714 30.928 29.762 -0.913 0.000 1.623 22 H HN 0.369 nan 8.280 nan 0.000 0.525 23 V N -0.041 119.437 119.914 -0.728 0.000 2.638 23 V HA 0.591 4.711 4.120 0.000 0.000 0.306 23 V C -1.252 174.669 176.094 -0.289 0.000 1.052 23 V CA -0.774 61.366 62.300 -0.267 0.000 0.885 23 V CB 2.019 33.813 31.823 -0.048 0.000 0.999 23 V HN 0.720 nan 8.190 nan 0.000 0.424 24 W N 2.874 124.382 121.300 0.347 0.000 2.883 24 W HA 0.573 5.233 4.660 0.000 0.000 0.335 24 W C -0.082 176.565 176.519 0.213 0.000 1.083 24 W CA -0.786 56.716 57.345 0.263 0.000 1.233 24 W CB 2.589 32.216 29.460 0.279 0.000 1.412 24 W HN 0.708 nan 8.180 nan 0.000 0.490 25 R N 2.100 122.687 120.500 0.145 0.000 2.202 25 R HA 0.369 4.709 4.340 0.000 0.000 0.334 25 R C -0.594 175.609 176.300 -0.161 0.000 1.036 25 R CA -0.317 55.454 56.100 -0.548 0.000 0.878 25 R CB 1.060 30.961 30.300 -0.665 0.000 1.067 25 R HN 0.305 nan 8.270 nan 0.000 0.457 26 V N 5.304 125.162 119.914 -0.093 0.000 2.400 26 V HA -0.002 4.118 4.120 0.000 0.000 0.263 26 V C 1.640 177.713 176.094 -0.036 0.000 1.026 26 V CA 1.007 63.302 62.300 -0.009 0.000 1.077 26 V CB 0.085 31.927 31.823 0.032 0.000 1.054 26 V HN 1.041 nan 8.190 nan 0.000 0.477 27 E N 5.396 125.584 120.200 -0.019 0.000 1.977 27 E HA -0.135 4.215 4.350 0.000 0.000 0.201 27 E C 1.969 178.573 176.600 0.006 0.000 0.976 27 E CA 2.033 58.433 56.400 0.000 0.000 0.868 27 E CB -0.428 29.274 29.700 0.003 0.000 0.816 27 E HN 0.730 nan 8.360 nan 0.000 0.522 28 K N -0.473 119.923 120.400 -0.006 0.000 2.409 28 K HA 0.629 4.949 4.320 0.000 0.000 0.237 28 K C 2.168 178.754 176.600 -0.024 0.000 1.083 28 K CA 0.954 57.237 56.287 -0.006 0.000 0.914 28 K CB -0.661 31.836 32.500 -0.006 0.000 1.300 28 K HN 0.861 nan 8.250 nan 0.000 0.454 29 L N -0.250 120.950 121.223 -0.039 0.000 2.609 29 L HA 0.391 4.731 4.340 0.000 0.000 0.230 29 L C 0.855 177.667 176.870 -0.097 0.000 1.087 29 L CA 0.125 54.929 54.840 -0.060 0.000 0.874 29 L CB 0.696 42.722 42.059 -0.054 0.000 1.114 29 L HN 0.278 nan 8.230 nan 0.000 0.488 30 K N 2.125 122.471 120.400 -0.090 0.000 2.138 30 K HA 0.483 4.803 4.320 0.000 0.000 0.263 30 K C -2.746 173.785 176.600 -0.116 0.000 0.965 30 K CA -2.039 54.169 56.287 -0.131 0.000 0.868 30 K CB 1.524 33.966 32.500 -0.096 0.000 1.083 30 K HN -0.076 nan 8.250 nan 0.000 0.443 31 P HA 0.133 nan 4.420 nan 0.000 0.293 31 P C -0.905 176.429 177.300 0.056 0.000 1.300 31 P CA -0.524 62.523 63.100 -0.088 0.000 0.792 31 P CB 1.327 32.821 31.700 -0.343 0.000 0.925 32 V N 5.861 125.891 119.914 0.193 0.000 2.370 32 V HA 0.365 4.485 4.120 0.000 0.000 0.283 32 V C -2.121 174.199 176.094 0.377 0.000 1.023 32 V CA -2.340 60.097 62.300 0.228 0.000 0.857 32 V CB 1.525 33.415 31.823 0.111 0.000 0.985 32 V HN 0.493 nan 8.190 nan 0.000 0.443 33 P HA 0.248 nan 4.420 nan 0.000 0.281 33 P C -0.497 176.848 177.300 0.075 0.000 1.252 33 P CA -0.206 63.011 63.100 0.195 0.000 0.778 33 P CB 1.253 33.085 31.700 0.221 0.000 0.895 34 V N 3.475 123.389 119.914 -0.000 0.000 2.488 34 V HA 0.278 4.398 4.120 0.000 0.000 0.277 34 V C 1.162 177.236 176.094 -0.035 0.000 1.046 34 V CA -0.733 61.567 62.300 0.000 0.000 0.986 34 V CB 0.079 31.895 31.823 -0.013 0.000 0.989 34 V HN 0.735 nan 8.190 nan 0.000 0.475 35 A N 3.744 126.555 122.820 -0.014 0.000 2.591 35 A HA -0.041 4.279 4.320 0.000 0.000 0.244 35 A C 1.475 179.034 177.584 -0.042 0.000 1.031 35 A CA 0.380 52.405 52.037 -0.019 0.000 0.767 35 A CB -0.172 18.822 19.000 -0.010 0.000 0.942 35 A HN 1.017 nan 8.150 nan 0.000 0.514 36 Q N 1.754 121.529 119.800 -0.042 0.000 2.290 36 Q HA -0.274 4.066 4.340 0.000 0.000 0.211 36 Q C 1.522 177.492 176.000 -0.050 0.000 0.991 36 Q CA 2.917 58.689 55.803 -0.052 0.000 0.893 36 Q CB -0.236 28.476 28.738 -0.044 0.000 0.913 36 Q HN 0.944 nan 8.270 nan 0.000 0.428 37 E N -0.597 119.578 120.200 -0.043 0.000 2.016 37 E HA -0.119 4.232 4.350 0.000 0.000 0.190 37 E C 1.636 178.198 176.600 -0.062 0.000 0.985 37 E CA 1.065 57.440 56.400 -0.043 0.000 0.802 37 E CB -0.344 29.337 29.700 -0.032 0.000 0.762 37 E HN 0.380 nan 8.360 nan 0.000 0.448 38 N N 1.556 120.215 118.700 -0.069 0.000 2.430 38 N HA -0.120 4.620 4.740 0.000 0.000 0.186 38 N C 0.290 175.689 175.510 -0.185 0.000 1.032 38 N CA 0.751 53.740 53.050 -0.101 0.000 0.893 38 N CB -0.265 38.180 38.487 -0.071 0.000 0.957 38 N HN 0.369 nan 8.380 nan 0.000 0.442 39 Q N -0.592 119.109 119.800 -0.164 0.000 2.414 39 Q HA 0.223 4.563 4.340 0.000 0.000 0.288 39 Q C 1.142 176.964 176.000 -0.297 0.000 1.086 39 Q CA 0.943 56.607 55.803 -0.231 0.000 0.943 39 Q CB 0.224 28.923 28.738 -0.065 0.000 1.282 39 Q HN 0.416 nan 8.270 nan 0.000 0.438 40 G N 0.022 108.469 108.800 -0.587 0.000 2.195 40 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 40 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 40 G C -0.259 174.397 174.900 -0.408 0.000 0.984 40 G CA 0.033 44.797 45.100 -0.561 0.000 0.633 40 G HN 0.651 nan 8.290 nan 0.000 0.525 41 V N 0.640 120.227 119.914 -0.544 0.000 2.531 41 V HA 0.845 4.965 4.120 0.000 0.000 0.301 41 V C -1.238 174.496 176.094 -0.600 0.000 1.034 41 V CA -1.302 60.821 62.300 -0.295 0.000 0.865 41 V CB 1.269 32.997 31.823 -0.158 0.000 0.995 41 V HN 0.384 nan 8.190 nan 0.000 0.424 42 F N 6.954 126.659 119.950 -0.408 0.000 2.460 42 F HA 0.444 4.971 4.527 0.000 0.000 0.341 42 F C -0.083 175.766 175.800 0.083 0.000 1.130 42 F CA -0.708 56.952 58.000 -0.566 0.000 0.962 42 F CB 1.654 39.699 39.000 -1.591 0.000 1.171 42 F HN 0.621 nan 8.300 nan 0.000 0.436 43 F N 2.857 123.047 119.950 0.399 0.000 2.578 43 F HA 0.097 4.624 4.527 0.000 0.000 0.376 43 F C 1.408 177.516 175.800 0.513 0.000 1.085 43 F CA -0.159 58.058 58.000 0.361 0.000 1.260 43 F CB 1.054 40.234 39.000 0.301 0.000 1.095 43 F HN 0.593 nan 8.300 nan 0.000 0.573 44 S N 2.951 118.692 115.700 0.069 0.000 2.650 44 S HA 0.114 4.584 4.470 0.000 0.000 0.219 44 S C 1.368 175.700 174.600 -0.447 0.000 0.960 44 S CA 0.191 58.385 58.200 -0.010 0.000 0.925 44 S CB 0.112 63.337 63.200 0.042 0.000 0.775 44 S HN 0.885 nan 8.310 nan 0.000 0.525 45 G N 0.176 108.211 108.800 -1.275 0.000 2.986 45 G HA2 0.259 4.219 3.960 0.000 0.000 0.213 45 G HA3 0.259 4.219 3.960 0.000 0.000 0.213 45 G C -0.163 174.464 174.900 -0.454 0.000 1.156 45 G CA -0.217 44.332 45.100 -0.917 0.000 0.763 45 G HN 0.404 nan 8.290 nan 0.000 0.547 46 D N -0.483 119.736 120.400 -0.302 0.000 2.467 46 D HA 0.653 5.293 4.640 0.000 0.000 0.245 46 D C -0.630 175.759 176.300 0.149 0.000 1.038 46 D CA -0.237 53.764 54.000 0.003 0.000 1.038 46 D CB 1.839 42.694 40.800 0.092 0.000 1.278 46 D HN -0.127 nan 8.370 nan 0.000 0.564 47 S N -0.462 115.317 115.700 0.130 0.000 2.532 47 S HA 0.637 5.107 4.470 0.000 0.000 0.301 47 S C -1.237 173.598 174.600 0.391 0.000 1.083 47 S CA -0.485 57.858 58.200 0.237 0.000 1.025 47 S CB 0.765 64.003 63.200 0.063 0.000 1.056 47 S HN 0.249 nan 8.310 nan 0.000 0.494 48 Y N 0.733 121.327 120.300 0.491 0.000 2.662 48 Y HA 0.687 5.237 4.550 0.000 0.000 0.335 48 Y C -0.544 175.656 175.900 0.499 0.000 1.066 48 Y CA -1.004 57.415 58.100 0.531 0.000 1.116 48 Y CB 1.106 39.985 38.460 0.698 0.000 1.308 48 Y HN 0.397 nan 8.280 nan 0.000 0.502 49 L N 1.725 123.386 121.223 0.731 0.000 2.409 49 L HA 0.719 5.059 4.340 0.000 0.000 0.272 49 L C -1.352 175.941 176.870 0.705 0.000 0.980 49 L CA -0.871 54.378 54.840 0.680 0.000 0.826 49 L CB 2.129 44.599 42.059 0.686 0.000 1.268 49 L HN 0.355 nan 8.230 nan 0.000 0.407 50 V N 5.012 125.277 119.914 0.585 0.000 2.588 50 V HA 0.665 4.785 4.120 0.000 0.000 0.304 50 V C -1.550 174.757 176.094 0.354 0.000 1.042 50 V CA -0.512 62.028 62.300 0.400 0.000 0.877 50 V CB 2.198 34.277 31.823 0.426 0.000 0.996 50 V HN 0.582 nan 8.190 nan 0.000 0.425 51 L N 6.534 127.907 121.223 0.250 0.000 2.406 51 L HA 0.895 5.235 4.340 0.000 0.000 0.272 51 L C -0.269 176.731 176.870 0.217 0.000 0.980 51 L CA 0.349 55.373 54.840 0.308 0.000 0.831 51 L CB 1.534 43.874 42.059 0.467 0.000 1.253 51 L HN 0.995 nan 8.230 nan 0.000 0.406 52 H N 1.734 120.911 119.070 0.177 0.000 2.547 52 H HA 0.832 5.388 4.556 0.000 0.000 0.342 52 H C -1.293 174.179 175.328 0.239 0.000 1.048 52 H CA -0.399 55.747 56.048 0.164 0.000 1.204 52 H CB 1.248 31.163 29.762 0.257 0.000 1.493 52 H HN 0.756 nan 8.280 nan 0.000 0.511 53 N N 1.778 120.599 118.700 0.201 0.000 2.371 53 N HA 0.490 5.230 4.740 0.000 0.000 0.291 53 N C 0.165 175.754 175.510 0.132 0.000 1.053 53 N CA -0.214 52.950 53.050 0.189 0.000 0.870 53 N CB 1.668 40.269 38.487 0.190 0.000 1.503 53 N HN 0.864 nan 8.380 nan 0.000 0.485 54 G N 0.530 109.399 108.800 0.114 0.000 2.539 54 G HA2 0.361 4.321 3.960 0.000 0.000 0.258 54 G HA3 0.361 4.321 3.960 0.000 0.000 0.258 54 G C -1.533 173.407 174.900 0.066 0.000 1.202 54 G CA -1.363 43.782 45.100 0.074 0.000 0.851 54 G HN 0.509 nan 8.290 nan 0.000 0.556 55 P HA 0.159 nan 4.420 nan 0.000 0.236 55 P C 0.918 178.243 177.300 0.040 0.000 1.172 55 P CA 1.777 64.903 63.100 0.043 0.000 0.759 55 P CB 0.373 32.091 31.700 0.031 0.000 0.843 56 E N -2.940 117.286 120.200 0.043 0.000 2.552 56 E HA 0.247 4.597 4.350 0.000 0.000 0.189 56 E C 0.836 177.465 176.600 0.048 0.000 0.970 56 E CA 0.435 56.859 56.400 0.039 0.000 1.571 56 E CB -0.401 29.316 29.700 0.029 0.000 2.223 56 E HN 0.291 nan 8.360 nan 0.000 1.018 57 E N 0.406 120.640 120.200 0.057 0.000 2.428 57 E HA 0.517 4.867 4.350 0.000 0.000 0.257 57 E C 1.022 177.684 176.600 0.102 0.000 1.197 57 E CA 0.272 56.718 56.400 0.077 0.000 0.974 57 E CB 0.077 29.822 29.700 0.076 0.000 0.976 57 E HN 0.725 nan 8.360 nan 0.000 0.463 58 V N -0.083 119.913 119.914 0.137 0.000 3.857 58 V HA 0.426 4.546 4.120 0.000 0.000 0.275 58 V C 0.667 176.880 176.094 0.198 0.000 0.992 58 V CA 0.080 62.465 62.300 0.141 0.000 0.998 58 V CB 0.928 32.839 31.823 0.146 0.000 1.234 58 V HN 0.767 nan 8.190 nan 0.000 0.438 59 S N -1.118 114.681 115.700 0.166 0.000 2.614 59 S HA 0.564 5.035 4.470 0.000 0.000 0.275 59 S C -1.343 173.356 174.600 0.166 0.000 1.161 59 S CA -0.520 57.815 58.200 0.224 0.000 0.969 59 S CB 1.014 64.298 63.200 0.139 0.000 1.059 59 S HN 0.762 nan 8.310 nan 0.000 0.482 60 H N 1.535 120.697 119.070 0.155 0.000 2.489 60 H HA 0.647 5.203 4.556 0.000 0.000 0.343 60 H C -0.686 174.678 175.328 0.060 0.000 1.086 60 H CA -0.649 55.474 56.048 0.126 0.000 1.198 60 H CB 1.303 31.169 29.762 0.174 0.000 1.490 60 H HN 0.409 nan 8.280 nan 0.000 0.504 61 L N 4.358 125.647 121.223 0.109 0.000 2.345 61 L HA 0.352 4.692 4.340 0.000 0.000 0.274 61 L C -1.042 175.932 176.870 0.173 0.000 0.999 61 L CA -0.198 54.748 54.840 0.178 0.000 0.849 61 L CB 0.181 42.328 42.059 0.147 0.000 1.220 61 L HN 0.689 nan 8.230 nan 0.000 0.422 62 H N 4.543 123.823 119.070 0.349 0.000 2.525 62 H HA 0.522 5.078 4.556 0.000 0.000 0.340 62 H C -0.959 174.546 175.328 0.295 0.000 1.168 62 H CA -0.993 55.257 56.048 0.337 0.000 1.247 62 H CB 2.585 32.532 29.762 0.308 0.000 1.568 62 H HN 0.611 nan 8.280 nan 0.000 0.536 63 L N 1.466 122.903 121.223 0.356 0.000 2.319 63 L HA 0.301 4.641 4.340 0.000 0.000 0.281 63 L C -1.389 175.598 176.870 0.196 0.000 1.005 63 L CA -0.696 54.317 54.840 0.288 0.000 0.828 63 L CB 1.239 43.409 42.059 0.185 0.000 1.227 63 L HN 0.561 nan 8.230 nan 0.000 0.415 64 W N 7.737 129.096 121.300 0.099 0.000 2.335 64 W HA 0.599 5.259 4.660 0.000 0.000 0.307 64 W C -0.589 175.941 176.519 0.019 0.000 1.117 64 W CA -0.997 56.296 57.345 -0.087 0.000 1.228 64 W CB 1.134 30.523 29.460 -0.118 0.000 1.240 64 W HN 0.601 nan 8.180 nan 0.000 0.468 65 I N 5.328 125.317 120.570 -0.969 0.000 2.355 65 I HA 0.713 4.883 4.170 0.000 0.000 0.288 65 I C 0.718 176.005 176.117 -1.384 0.000 0.999 65 I CA -0.885 59.895 61.300 -0.866 0.000 1.163 65 I CB 0.807 38.528 38.000 -0.464 0.000 1.316 65 I HN 0.549 nan 8.210 nan 0.000 0.454 66 G N 4.210 112.250 108.800 -1.266 0.000 2.630 66 G HA2 0.025 3.985 3.960 0.000 0.000 0.236 66 G HA3 0.025 3.985 3.960 0.000 0.000 0.236 66 G C 0.242 174.819 174.900 -0.539 0.000 1.248 66 G CA -0.264 44.260 45.100 -0.961 0.000 0.844 66 G HN 0.904 nan 8.290 nan 0.000 0.588 67 Q N -0.452 119.118 119.800 -0.383 0.000 2.167 67 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 67 Q C 2.080 177.967 176.000 -0.189 0.000 0.970 67 Q CA 1.251 56.904 55.803 -0.249 0.000 0.855 67 Q CB 0.029 28.666 28.738 -0.168 0.000 0.911 67 Q HN 0.736 nan 8.270 nan 0.000 0.438 68 Q N -0.552 119.135 119.800 -0.189 0.000 2.204 68 Q HA 0.167 4.507 4.340 0.000 0.000 0.209 68 Q C -0.319 175.572 176.000 -0.182 0.000 0.861 68 Q CA -0.205 55.505 55.803 -0.155 0.000 0.971 68 Q CB 1.069 29.725 28.738 -0.136 0.000 1.095 68 Q HN -0.014 nan 8.270 nan 0.000 0.486 69 S N 1.231 116.802 115.700 -0.215 0.000 2.523 69 S HA 0.149 4.619 4.470 0.000 0.000 0.275 69 S C 0.137 174.655 174.600 -0.136 0.000 1.281 69 S CA -0.323 57.765 58.200 -0.187 0.000 1.050 69 S CB 1.039 64.105 63.200 -0.224 0.000 0.937 69 S HN 0.362 nan 8.310 nan 0.000 0.492 70 S N 3.811 119.455 115.700 -0.093 0.000 2.573 70 S HA 0.026 4.496 4.470 0.000 0.000 0.297 70 S C 1.328 175.886 174.600 -0.070 0.000 1.280 70 S CA 0.075 58.236 58.200 -0.066 0.000 1.061 70 S CB 0.249 63.425 63.200 -0.041 0.000 0.812 70 S HN 0.823 nan 8.310 nan 0.000 0.500 71 R N 2.529 122.992 120.500 -0.061 0.000 2.211 71 R HA -0.086 4.254 4.340 0.000 0.000 0.240 71 R C 1.095 177.366 176.300 -0.048 0.000 1.144 71 R CA 2.037 58.102 56.100 -0.058 0.000 0.992 71 R CB -0.110 30.162 30.300 -0.047 0.000 0.869 71 R HN 0.650 nan 8.270 nan 0.000 0.462 72 D N -0.371 120.005 120.400 -0.040 0.000 2.414 72 D HA -0.035 4.605 4.640 0.000 0.000 0.237 72 D C 2.216 178.497 176.300 -0.031 0.000 0.975 72 D CA 1.329 55.311 54.000 -0.031 0.000 0.917 72 D CB -0.636 40.150 40.800 -0.023 0.000 1.061 72 D HN 0.291 nan 8.370 nan 0.000 0.480 73 E N 1.576 121.757 120.200 -0.032 0.000 2.279 73 E HA -0.324 4.026 4.350 0.000 0.000 0.205 73 E C 1.839 178.423 176.600 -0.028 0.000 1.028 73 E CA 1.699 58.083 56.400 -0.027 0.000 0.830 73 E CB -1.028 28.653 29.700 -0.032 0.000 0.736 73 E HN 0.422 nan 8.360 nan 0.000 0.478 74 Q N -1.025 118.749 119.800 -0.043 0.000 1.965 74 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 74 Q C 2.764 178.750 176.000 -0.023 0.000 0.981 74 Q CA 1.101 56.877 55.803 -0.046 0.000 0.834 74 Q CB -0.426 28.271 28.738 -0.068 0.000 0.900 74 Q HN 0.606 nan 8.270 nan 0.000 0.426 75 G N 1.016 109.801 108.800 -0.024 0.000 2.529 75 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 75 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 75 G C 1.505 176.400 174.900 -0.008 0.000 1.177 75 G CA 1.474 46.565 45.100 -0.015 0.000 0.773 75 G HN 0.461 nan 8.290 nan 0.000 0.573 76 A N -0.004 122.809 122.820 -0.012 0.000 1.870 76 A HA -0.278 4.042 4.320 0.000 0.000 0.219 76 A C 2.671 180.255 177.584 -0.001 0.000 1.224 76 A CA 2.348 54.377 52.037 -0.012 0.000 0.650 76 A CB -1.487 17.504 19.000 -0.016 0.000 0.836 76 A HN 0.650 nan 8.150 nan 0.000 0.454 77 C N -1.014 118.294 119.300 0.013 0.000 2.398 77 C HA -0.009 4.451 4.460 0.000 0.000 0.276 77 C C 3.240 178.268 174.990 0.063 0.000 1.222 77 C CA 1.490 60.537 59.018 0.048 0.000 1.746 77 C CB -1.514 26.269 27.740 0.072 0.000 2.039 77 C HN 0.716 nan 8.230 nan 0.000 0.470 78 A N -0.285 122.560 122.820 0.042 0.000 1.883 78 A HA -0.101 4.219 4.320 0.000 0.000 0.217 78 A C 2.334 179.942 177.584 0.040 0.000 1.186 78 A CA 2.376 54.438 52.037 0.043 0.000 0.624 78 A CB -0.974 18.036 19.000 0.018 0.000 0.822 78 A HN 0.472 nan 8.150 nan 0.000 0.444 79 V N -0.370 119.557 119.914 0.022 0.000 2.252 79 V HA -0.279 3.841 4.120 0.000 0.000 0.249 79 V C 2.482 178.593 176.094 0.028 0.000 1.056 79 V CA 2.147 64.455 62.300 0.015 0.000 1.022 79 V CB -0.840 30.982 31.823 -0.002 0.000 0.641 79 V HN 0.550 nan 8.190 nan 0.000 0.445 80 L N 0.323 121.560 121.223 0.023 0.000 2.127 80 L HA -0.152 4.188 4.340 0.000 0.000 0.211 80 L C 2.427 179.380 176.870 0.138 0.000 1.089 80 L CA 2.145 57.002 54.840 0.029 0.000 0.757 80 L CB -1.070 40.976 42.059 -0.021 0.000 0.899 80 L HN 0.290 nan 8.230 nan 0.000 0.434 81 A N -1.299 121.597 122.820 0.127 0.000 1.851 81 A HA -0.183 4.137 4.320 0.000 0.000 0.216 81 A C 2.269 179.916 177.584 0.106 0.000 1.195 81 A CA 2.135 54.255 52.037 0.139 0.000 0.622 81 A CB -1.129 17.938 19.000 0.112 0.000 0.831 81 A HN 0.225 nan 8.150 nan 0.000 0.444 82 V N -0.149 119.807 119.914 0.071 0.000 2.215 82 V HA -0.395 3.725 4.120 0.000 0.000 0.249 82 V C 3.268 179.407 176.094 0.074 0.000 1.054 82 V CA 3.365 65.697 62.300 0.053 0.000 1.012 82 V CB -1.720 30.122 31.823 0.033 0.000 0.639 82 V HN 0.819 nan 8.190 nan 0.000 0.448 83 Q N -0.859 118.991 119.800 0.083 0.000 2.197 83 Q HA -0.330 4.010 4.340 0.000 0.000 0.211 83 Q C 2.129 178.237 176.000 0.180 0.000 0.993 83 Q CA 2.752 58.620 55.803 0.108 0.000 0.883 83 Q CB -1.000 27.782 28.738 0.074 0.000 0.916 83 Q HN 0.692 nan 8.270 nan 0.000 0.418 84 L N 0.023 121.375 121.223 0.214 0.000 2.162 84 L HA 0.047 4.387 4.340 0.000 0.000 0.205 84 L C 2.224 179.108 176.870 0.023 0.000 1.086 84 L CA 2.095 56.981 54.840 0.077 0.000 0.778 84 L CB -0.141 41.814 42.059 -0.174 0.000 0.928 84 L HN 0.481 nan 8.230 nan 0.000 0.446 85 D N -0.179 120.244 120.400 0.039 0.000 2.172 85 D HA -0.252 4.388 4.640 0.000 0.000 0.196 85 D C 1.527 177.846 176.300 0.031 0.000 0.999 85 D CA 1.778 55.791 54.000 0.022 0.000 0.856 85 D CB 0.008 40.818 40.800 0.016 0.000 0.934 85 D HN 0.449 nan 8.370 nan 0.000 0.453 86 D N -1.196 119.235 120.400 0.052 0.000 2.123 86 D HA -0.149 4.492 4.640 0.000 0.000 0.200 86 D C 1.480 177.823 176.300 0.071 0.000 0.976 86 D CA 0.621 54.652 54.000 0.051 0.000 0.831 86 D CB -0.753 40.078 40.800 0.052 0.000 0.974 86 D HN 0.377 nan 8.370 nan 0.000 0.469 87 Y N 0.585 120.877 120.300 -0.014 0.000 2.716 87 Y HA -0.002 4.548 4.550 0.000 0.000 0.302 87 Y C 1.122 176.999 175.900 -0.038 0.000 1.160 87 Y CA 0.869 58.956 58.100 -0.021 0.000 1.362 87 Y CB 0.033 38.479 38.460 -0.024 0.000 0.988 87 Y HN -0.035 nan 8.280 nan 0.000 0.546 88 L N -1.537 119.735 121.223 0.081 0.000 3.128 88 L HA 0.372 4.712 4.340 0.000 0.000 0.277 88 L C 0.900 177.773 176.870 0.005 0.000 1.171 88 L CA 0.104 54.967 54.840 0.039 0.000 1.008 88 L CB 0.092 42.177 42.059 0.043 0.000 1.442 88 L HN 0.053 nan 8.230 nan 0.000 0.584 89 G N 0.959 109.761 108.800 0.004 0.000 3.106 89 G HA2 -0.114 3.846 3.960 0.000 0.000 0.352 89 G HA3 -0.114 3.846 3.960 0.000 0.000 0.352 89 G C 1.130 176.025 174.900 -0.008 0.000 0.563 89 G CA 0.222 45.318 45.100 -0.007 0.000 0.945 89 G HN 0.572 nan 8.290 nan 0.000 0.470 90 G N 2.394 111.189 108.800 -0.009 0.000 2.513 90 G HA2 -0.494 3.466 3.960 0.000 0.000 0.261 90 G HA3 -0.494 3.466 3.960 0.000 0.000 0.261 90 G C 1.709 176.592 174.900 -0.028 0.000 1.075 90 G CA 1.919 47.008 45.100 -0.019 0.000 0.688 90 G HN 1.144 nan 8.290 nan 0.000 0.619 91 R N 1.207 121.694 120.500 -0.021 0.000 2.115 91 R HA -0.084 4.256 4.340 0.000 0.000 0.239 91 R C -1.064 175.215 176.300 -0.036 0.000 1.133 91 R CA 1.656 57.744 56.100 -0.021 0.000 0.935 91 R CB -1.214 29.084 30.300 -0.004 0.000 0.853 91 R HN 0.412 nan 8.270 nan 0.000 0.433 92 P HA 0.003 nan 4.420 nan 0.000 0.269 92 P C -1.057 176.183 177.300 -0.100 0.000 1.209 92 P CA 0.209 63.290 63.100 -0.032 0.000 0.776 92 P CB 0.717 32.423 31.700 0.009 0.000 0.876 93 V N 3.005 122.813 119.914 -0.176 0.000 2.567 93 V HA 0.219 4.339 4.120 0.000 0.000 0.289 93 V C 0.426 176.292 176.094 -0.380 0.000 1.049 93 V CA -0.309 61.805 62.300 -0.310 0.000 0.969 93 V CB 0.605 32.137 31.823 -0.486 0.000 0.995 93 V HN 0.460 nan 8.190 nan 0.000 0.471 94 Q N 3.597 123.120 119.800 -0.463 0.000 2.316 94 Q HA 0.529 4.869 4.340 0.000 0.000 0.264 94 Q C -1.145 174.508 176.000 -0.578 0.000 0.987 94 Q CA -0.537 55.035 55.803 -0.384 0.000 0.852 94 Q CB 1.787 30.432 28.738 -0.155 0.000 1.287 94 Q HN 0.801 nan 8.270 nan 0.000 0.448 95 H N 1.343 120.417 119.070 0.008 0.000 2.717 95 H HA 0.393 4.949 4.556 0.000 0.000 0.366 95 H C -0.886 174.511 175.328 0.115 0.000 1.132 95 H CA -0.775 55.332 56.048 0.098 0.000 1.180 95 H CB 1.927 31.838 29.762 0.249 0.000 1.678 95 H HN 0.366 nan 8.280 nan 0.000 0.537 96 R N 2.134 122.740 120.500 0.177 0.000 2.215 96 R HA 0.140 4.480 4.340 0.000 0.000 0.336 96 R C -0.762 175.555 176.300 0.029 0.000 0.996 96 R CA -0.567 55.576 56.100 0.072 0.000 0.847 96 R CB 0.683 30.994 30.300 0.018 0.000 1.127 96 R HN 0.595 nan 8.270 nan 0.000 0.465 97 E N 4.283 124.444 120.200 -0.064 0.000 2.133 97 E HA 0.189 4.539 4.350 0.000 0.000 0.274 97 E C -0.349 176.018 176.600 -0.388 0.000 0.930 97 E CA -0.653 55.618 56.400 -0.216 0.000 0.770 97 E CB 1.948 31.365 29.700 -0.471 0.000 1.104 97 E HN 0.299 nan 8.360 nan 0.000 0.403 98 V N 0.582 120.308 119.914 -0.313 0.000 2.532 98 V HA 0.305 4.425 4.120 0.000 0.000 0.295 98 V C 0.419 176.301 176.094 -0.353 0.000 1.041 98 V CA -1.182 60.878 62.300 -0.400 0.000 0.926 98 V CB 1.472 33.155 31.823 -0.233 0.000 0.992 98 V HN 0.642 nan 8.190 nan 0.000 0.457 99 Q N 2.406 121.898 119.800 -0.513 0.000 2.337 99 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 99 Q C 1.053 176.964 176.000 -0.149 0.000 1.002 99 Q CA 0.936 56.558 55.803 -0.302 0.000 0.888 99 Q CB 0.649 29.095 28.738 -0.486 0.000 1.222 99 Q HN 1.651 nan 8.270 nan 0.000 0.400 100 G N 3.772 112.615 108.800 0.072 0.000 2.194 100 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 100 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 100 G C 0.193 175.160 174.900 0.111 0.000 0.987 100 G CA 0.209 45.400 45.100 0.151 0.000 0.635 100 G HN 0.785 nan 8.290 nan 0.000 0.520 101 N N 0.351 119.101 118.700 0.084 0.000 2.605 101 N HA 0.147 4.887 4.740 0.000 0.000 0.265 101 N C 0.217 175.768 175.510 0.069 0.000 1.625 101 N CA -0.297 52.793 53.050 0.067 0.000 0.862 101 N CB 0.429 38.931 38.487 0.024 0.000 1.415 101 N HN 0.365 nan 8.380 nan 0.000 0.513 102 E N 0.184 120.465 120.200 0.135 0.000 2.585 102 E HA 0.054 4.404 4.350 0.000 0.000 0.256 102 E C 0.341 177.040 176.600 0.165 0.000 1.383 102 E CA -0.151 56.337 56.400 0.147 0.000 1.029 102 E CB 0.354 30.272 29.700 0.363 0.000 1.044 102 E HN 0.299 nan 8.360 nan 0.000 0.595 103 S N -0.422 115.408 115.700 0.216 0.000 2.499 103 S HA 0.128 4.598 4.470 0.000 0.000 0.279 103 S C 0.063 174.771 174.600 0.181 0.000 1.219 103 S CA -0.692 57.622 58.200 0.191 0.000 1.062 103 S CB 0.898 64.216 63.200 0.197 0.000 0.978 103 S HN 0.232 nan 8.310 nan 0.000 0.489 104 D N 1.793 122.258 120.400 0.108 0.000 2.357 104 D HA -0.075 4.565 4.640 0.000 0.000 0.216 104 D C 1.226 177.530 176.300 0.007 0.000 0.973 104 D CA 0.868 54.901 54.000 0.055 0.000 0.912 104 D CB -0.103 40.718 40.800 0.033 0.000 0.900 104 D HN 0.532 nan 8.370 nan 0.000 0.501 105 L N -1.340 119.906 121.223 0.039 0.000 2.286 105 L HA 0.149 4.489 4.340 0.000 0.000 0.203 105 L C 1.714 178.589 176.870 0.009 0.000 1.068 105 L CA 0.498 55.308 54.840 -0.050 0.000 0.811 105 L CB -0.279 41.789 42.059 0.015 0.000 0.989 105 L HN -0.065 nan 8.230 nan 0.000 0.467 106 F N 0.340 120.335 119.950 0.075 0.000 2.091 106 F HA -0.298 4.229 4.527 0.000 0.000 0.299 106 F C 2.215 178.193 175.800 0.297 0.000 1.103 106 F CA 1.928 60.040 58.000 0.187 0.000 1.228 106 F CB -0.248 38.767 39.000 0.025 0.000 0.984 106 F HN 0.079 nan 8.300 nan 0.000 0.477 107 M N -0.056 119.629 119.600 0.141 0.000 2.202 107 M HA -0.177 4.303 4.480 0.000 0.000 0.262 107 M C 2.192 178.382 176.300 -0.183 0.000 1.063 107 M CA 1.492 56.819 55.300 0.045 0.000 1.097 107 M CB -2.026 30.621 32.600 0.079 0.000 1.382 107 M HN 0.110 nan 8.290 nan 0.000 0.413 108 S N 0.056 115.535 115.700 -0.368 0.000 2.462 108 S HA -0.158 4.312 4.470 0.000 0.000 0.243 108 S C 1.537 175.667 174.600 -0.782 0.000 1.003 108 S CA 1.103 58.961 58.200 -0.570 0.000 0.970 108 S CB -0.658 62.122 63.200 -0.700 0.000 0.762 108 S HN 0.528 nan 8.310 nan 0.000 0.510 109 Y N -0.324 119.529 120.300 -0.745 0.000 2.523 109 Y HA 0.310 4.860 4.550 0.000 0.000 0.279 109 Y C 0.158 175.288 175.900 -1.283 0.000 1.139 109 Y CA -0.370 57.070 58.100 -1.100 0.000 1.296 109 Y CB -0.177 37.394 38.460 -1.481 0.000 1.045 109 Y HN 0.146 nan 8.280 nan 0.000 0.538 110 F N 1.366 121.218 119.950 -0.163 0.000 2.434 110 F HA 0.380 4.907 4.527 0.000 0.000 0.355 110 F C -1.664 174.057 175.800 -0.131 0.000 1.115 110 F CA -2.772 55.139 58.000 -0.149 0.000 1.010 110 F CB 0.888 39.783 39.000 -0.176 0.000 1.234 110 F HN -0.186 nan 8.300 nan 0.000 0.439 111 P HA -0.247 nan 4.420 nan 0.000 0.207 111 P C 1.943 179.241 177.300 -0.004 0.000 0.938 111 P CA 1.851 64.940 63.100 -0.019 0.000 0.948 111 P CB -0.228 31.458 31.700 -0.024 0.000 0.643 112 R N 0.450 120.947 120.500 -0.004 0.000 2.134 112 R HA 0.003 4.343 4.340 0.000 0.000 0.248 112 R C 1.579 177.866 176.300 -0.022 0.000 1.143 112 R CA 2.456 58.545 56.100 -0.017 0.000 0.957 112 R CB -1.823 28.464 30.300 -0.022 0.000 0.867 112 R HN 0.834 nan 8.270 nan 0.000 0.441 113 G N -3.524 105.271 108.800 -0.008 0.000 2.369 113 G HA2 0.320 4.280 3.960 0.000 0.000 0.295 113 G HA3 0.320 4.280 3.960 0.000 0.000 0.295 113 G C -1.228 173.610 174.900 -0.103 0.000 1.298 113 G CA -0.343 44.733 45.100 -0.041 0.000 0.940 113 G HN 0.489 nan 8.290 nan 0.000 0.536 114 L N -0.008 121.101 121.223 -0.190 0.000 2.357 114 L HA 0.646 4.986 4.340 0.000 0.000 0.273 114 L C 0.328 177.003 176.870 -0.325 0.000 1.080 114 L CA -0.568 54.095 54.840 -0.295 0.000 0.803 114 L CB 1.595 43.430 42.059 -0.373 0.000 1.174 114 L HN 0.488 nan 8.230 nan 0.000 0.443 115 K N 3.124 123.404 120.400 -0.199 0.000 2.626 115 K HA 0.343 4.663 4.320 0.000 0.000 0.223 115 K C -1.425 175.211 176.600 0.061 0.000 0.992 115 K CA -0.343 55.867 56.287 -0.128 0.000 1.024 115 K CB 0.938 33.394 32.500 -0.074 0.000 1.225 115 K HN 0.371 nan 8.250 nan 0.000 0.498 116 Y N 2.216 122.524 120.300 0.014 0.000 2.436 116 Y HA 0.066 4.616 4.550 0.000 0.000 0.336 116 Y C 0.923 176.891 175.900 0.113 0.000 1.049 116 Y CA -0.720 57.425 58.100 0.076 0.000 1.294 116 Y CB 0.723 39.250 38.460 0.111 0.000 1.179 116 Y HN 0.296 nan 8.280 nan 0.000 0.520 117 Q N 2.625 122.625 119.800 0.333 0.000 2.194 117 Q HA 0.469 4.809 4.340 0.000 0.000 0.245 117 Q C -0.824 175.391 176.000 0.358 0.000 0.993 117 Q CA -1.033 54.942 55.803 0.288 0.000 0.930 117 Q CB 2.509 31.403 28.738 0.260 0.000 1.238 117 Q HN 0.711 nan 8.270 nan 0.000 0.486 118 E N -1.006 119.390 120.200 0.326 0.000 2.375 118 E HA 0.425 4.775 4.350 0.000 0.000 0.280 118 E C -0.264 176.532 176.600 0.327 0.000 0.972 118 E CA -0.022 56.597 56.400 0.365 0.000 0.782 118 E CB 1.228 31.056 29.700 0.213 0.000 1.229 118 E HN 0.725 nan 8.360 nan 0.000 0.439 119 G N 1.782 110.847 108.800 0.442 0.000 2.566 119 G HA2 0.046 4.006 3.960 0.000 0.000 0.308 119 G HA3 0.046 4.006 3.960 0.000 0.000 0.308 119 G C 0.796 175.724 174.900 0.046 0.000 1.317 119 G CA 0.583 45.819 45.100 0.226 0.000 0.930 119 G HN 1.864 nan 8.290 nan 0.000 0.547 120 G N -2.945 105.841 108.800 -0.023 0.000 2.642 120 G HA2 0.364 4.324 3.960 0.000 0.000 0.231 120 G HA3 0.364 4.324 3.960 0.000 0.000 0.231 120 G C 0.443 175.231 174.900 -0.186 0.000 1.338 120 G CA 1.676 46.714 45.100 -0.104 0.000 0.883 120 G HN 2.639 nan 8.290 nan 0.000 0.570 121 V N -3.563 116.207 119.914 -0.240 0.000 2.914 121 V HA 1.007 5.127 4.120 0.000 0.000 0.314 121 V C 0.636 176.644 176.094 -0.143 0.000 1.084 121 V CA 0.573 62.732 62.300 -0.234 0.000 0.963 121 V CB 0.914 32.427 31.823 -0.516 0.000 1.025 121 V HN 2.689 nan 8.190 nan 0.000 0.432 122 E N 1.843 122.017 120.200 -0.044 0.000 2.537 122 E HA 0.296 4.646 4.350 0.000 0.000 0.269 122 E C 0.780 177.416 176.600 0.061 0.000 1.038 122 E CA 0.636 57.030 56.400 -0.010 0.000 0.977 122 E CB -0.113 29.614 29.700 0.045 0.000 0.973 122 E HN 2.073 nan 8.360 nan 0.000 0.456 123 S N 0.580 116.302 115.700 0.037 0.000 2.617 123 S HA 0.442 4.912 4.470 0.000 0.000 0.255 123 S C 1.769 176.423 174.600 0.089 0.000 1.318 123 S CA 0.664 58.894 58.200 0.049 0.000 0.978 123 S CB 0.565 63.780 63.200 0.025 0.000 0.961 123 S HN 2.354 nan 8.310 nan 0.000 0.582 124 G N -0.037 108.810 108.800 0.078 0.000 2.256 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.279 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.279 124 G C 0.010 174.979 174.900 0.116 0.000 0.998 124 G CA 0.673 45.819 45.100 0.076 0.000 0.720 124 G HN 1.139 nan 8.290 nan 0.000 0.521 125 F N 1.610 121.553 119.950 -0.012 0.000 2.557 125 F HA 0.455 4.983 4.527 0.000 0.000 0.384 125 F C 0.830 176.637 175.800 0.011 0.000 1.057 125 F CA -0.172 57.824 58.000 -0.006 0.000 1.169 125 F CB 0.351 39.340 39.000 -0.018 0.000 1.070 125 F HN 0.145 nan 8.300 nan 0.000 0.554 126 K N 4.857 125.177 120.400 -0.133 0.000 2.168 126 K HA 0.230 4.550 4.320 0.000 0.000 0.239 126 K C -0.826 175.734 176.600 -0.065 0.000 0.999 126 K CA -0.889 55.389 56.287 -0.016 0.000 0.900 126 K CB 1.031 33.498 32.500 -0.054 0.000 1.111 126 K HN 0.648 nan 8.250 nan 0.000 0.452 127 H N 1.216 120.280 119.070 -0.010 0.000 2.632 127 H HA 0.211 4.768 4.556 0.000 0.000 0.258 127 H C -1.001 174.310 175.328 -0.027 0.000 1.278 127 H CA -0.751 55.306 56.048 0.015 0.000 1.352 127 H CB 0.390 30.216 29.762 0.106 0.000 1.418 127 H HN 0.209 nan 8.280 nan 0.000 0.513 128 V N 5.660 125.457 119.914 -0.195 0.000 2.475 128 V HA -0.090 4.030 4.120 0.000 0.000 0.292 128 V C 0.542 176.426 176.094 -0.350 0.000 1.003 128 V CA 0.112 62.273 62.300 -0.230 0.000 1.120 128 V CB 0.676 32.408 31.823 -0.152 0.000 0.937 128 V HN 0.498 nan 8.190 nan 0.000 0.476 129 V N 8.124 127.838 119.914 -0.335 0.000 2.217 129 V HA 0.233 4.353 4.120 0.000 0.000 0.264 129 V C -1.968 174.043 176.094 -0.137 0.000 1.107 129 V CA -1.649 60.481 62.300 -0.284 0.000 0.913 129 V CB 0.585 32.252 31.823 -0.260 0.000 1.153 129 V HN 0.814 nan 8.190 nan 0.000 0.469 130 P HA -0.006 nan 4.420 nan 0.000 0.255 130 P C -0.258 177.013 177.300 -0.049 0.000 1.173 130 P CA 0.556 63.619 63.100 -0.062 0.000 0.780 130 P CB 0.050 31.724 31.700 -0.044 0.000 0.758 131 N N 1.491 120.163 118.700 -0.045 0.000 2.621 131 N HA 0.107 4.847 4.740 0.000 0.000 0.237 131 N C -0.490 175.006 175.510 -0.024 0.000 0.997 131 N CA -0.287 52.743 53.050 -0.033 0.000 0.918 131 N CB 0.615 39.080 38.487 -0.036 0.000 1.122 131 N HN 0.099 nan 8.380 nan 0.000 0.510 132 E N 1.455 121.646 120.200 -0.016 0.000 2.458 132 E HA 0.090 4.440 4.350 0.000 0.000 0.264 132 E C -0.414 176.181 176.600 -0.009 0.000 1.097 132 E CA -0.001 56.393 56.400 -0.010 0.000 0.973 132 E CB 0.625 30.323 29.700 -0.002 0.000 0.963 132 E HN 0.272 nan 8.360 nan 0.000 0.451 133 V N 2.998 122.909 119.914 -0.006 0.000 2.769 133 V HA 0.451 4.571 4.120 0.000 0.000 0.312 133 V C -0.080 176.018 176.094 0.007 0.000 1.061 133 V CA -0.759 61.539 62.300 -0.004 0.000 0.931 133 V CB 2.440 34.255 31.823 -0.012 0.000 1.010 133 V HN 0.701 nan 8.190 nan 0.000 0.433 134 V N 4.492 124.411 119.914 0.009 0.000 2.370 134 V HA 0.358 4.478 4.120 0.000 0.000 0.279 134 V C -0.218 175.889 176.094 0.021 0.000 1.029 134 V CA -0.347 61.964 62.300 0.017 0.000 0.870 134 V CB 1.788 33.621 31.823 0.018 0.000 0.984 134 V HN 0.618 nan 8.190 nan 0.000 0.451 135 V N 6.110 126.043 119.914 0.031 0.000 2.383 135 V HA 0.357 4.477 4.120 0.000 0.000 0.275 135 V C 0.120 176.228 176.094 0.024 0.000 1.036 135 V CA -0.692 61.631 62.300 0.038 0.000 0.889 135 V CB 1.262 33.119 31.823 0.058 0.000 0.985 135 V HN 0.828 nan 8.190 nan 0.000 0.459 136 Q N 4.819 124.625 119.800 0.009 0.000 2.296 136 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 136 Q C -0.449 175.519 176.000 -0.054 0.000 0.942 136 Q CA -0.284 55.514 55.803 -0.009 0.000 0.939 136 Q CB 2.048 30.778 28.738 -0.014 0.000 1.198 136 Q HN 0.593 nan 8.270 nan 0.000 0.429 137 R N 1.901 122.343 120.500 -0.096 0.000 2.795 137 R HA 0.613 4.953 4.340 0.000 0.000 0.275 137 R C -1.618 174.491 176.300 -0.318 0.000 0.981 137 R CA -0.878 55.069 56.100 -0.254 0.000 0.917 137 R CB 1.579 31.658 30.300 -0.369 0.000 1.202 137 R HN 0.509 nan 8.270 nan 0.000 0.469 138 L N 2.590 123.558 121.223 -0.426 0.000 2.381 138 L HA 0.519 4.859 4.340 0.000 0.000 0.274 138 L C -1.862 174.759 176.870 -0.414 0.000 0.988 138 L CA -0.332 54.316 54.840 -0.320 0.000 0.824 138 L CB 1.304 43.215 42.059 -0.247 0.000 1.263 138 L HN 0.522 nan 8.230 nan 0.000 0.410 139 Y N 2.354 122.621 120.300 -0.055 0.000 2.446 139 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 139 Y C -0.153 175.623 175.900 -0.205 0.000 1.055 139 Y CA -0.633 57.408 58.100 -0.098 0.000 1.101 139 Y CB 1.571 39.981 38.460 -0.082 0.000 1.221 139 Y HN 0.580 nan 8.280 nan 0.000 0.460 140 Q N 2.777 122.479 119.800 -0.163 0.000 2.465 140 Q HA 0.479 4.819 4.340 0.000 0.000 0.237 140 Q C -1.324 174.426 176.000 -0.417 0.000 1.051 140 Q CA -0.573 54.839 55.803 -0.652 0.000 0.874 140 Q CB 0.553 28.981 28.738 -0.516 0.000 1.207 140 Q HN 0.664 nan 8.270 nan 0.000 0.508 141 V N 3.483 123.174 119.914 -0.371 0.000 2.999 141 V HA 0.185 4.305 4.120 0.000 0.000 0.307 141 V C 0.200 176.179 176.094 -0.192 0.000 1.084 141 V CA 0.232 62.409 62.300 -0.204 0.000 1.155 141 V CB 0.574 32.319 31.823 -0.131 0.000 0.975 141 V HN 0.744 nan 8.190 nan 0.000 0.490 142 K N 1.521 121.851 120.400 -0.117 0.000 2.600 142 K HA 0.566 4.886 4.320 0.000 0.000 0.262 142 K C -0.529 176.037 176.600 -0.057 0.000 0.935 142 K CA -0.187 56.050 56.287 -0.084 0.000 0.866 142 K CB 2.172 34.621 32.500 -0.085 0.000 1.354 142 K HN 1.242 nan 8.250 nan 0.000 0.419 143 G N 0.714 109.490 108.800 -0.040 0.000 2.380 143 G HA2 0.305 4.265 3.960 0.000 0.000 0.250 143 G HA3 0.305 4.265 3.960 0.000 0.000 0.250 143 G C -0.007 174.879 174.900 -0.023 0.000 1.578 143 G CA -0.151 44.930 45.100 -0.031 0.000 0.974 143 G HN 0.574 nan 8.290 nan 0.000 0.680 144 A N 1.298 124.108 122.820 -0.017 0.000 1.874 144 A HA 0.249 4.569 4.320 0.000 0.000 0.214 144 A C 2.367 179.943 177.584 -0.014 0.000 1.189 144 A CA 2.343 54.372 52.037 -0.012 0.000 0.615 144 A CB -0.147 18.848 19.000 -0.009 0.000 0.830 144 A HN 0.979 nan 8.150 nan 0.000 0.443 145 K N -0.322 120.069 120.400 -0.015 0.000 2.214 145 K HA 0.129 4.449 4.320 0.000 0.000 0.210 145 K C 0.364 176.952 176.600 -0.019 0.000 1.036 145 K CA 0.658 56.936 56.287 -0.015 0.000 0.958 145 K CB -0.879 31.613 32.500 -0.013 0.000 0.973 145 K HN 0.709 nan 8.250 nan 0.000 0.466 146 N N 1.146 119.833 118.700 -0.021 0.000 2.422 146 N HA 0.301 5.041 4.740 0.000 0.000 0.264 146 N C -1.179 174.311 175.510 -0.033 0.000 1.063 146 N CA -0.422 52.612 53.050 -0.026 0.000 0.959 146 N CB 0.581 39.053 38.487 -0.024 0.000 1.087 146 N HN 0.037 nan 8.380 nan 0.000 0.483 147 I N 2.938 123.485 120.570 -0.039 0.000 2.337 147 I HA 0.171 4.341 4.170 0.000 0.000 0.291 147 I C 0.159 176.239 176.117 -0.062 0.000 1.046 147 I CA -0.603 60.667 61.300 -0.050 0.000 1.324 147 I CB 0.055 38.024 38.000 -0.052 0.000 1.409 147 I HN 0.428 nan 8.210 nan 0.000 0.494 148 R N 5.374 125.835 120.500 -0.067 0.000 2.468 148 R HA 0.736 5.076 4.340 0.000 0.000 0.302 148 R C -0.727 175.523 176.300 -0.084 0.000 1.041 148 R CA -0.708 55.349 56.100 -0.073 0.000 0.899 148 R CB 1.598 31.866 30.300 -0.053 0.000 1.167 148 R HN 0.614 nan 8.270 nan 0.000 0.483 149 A N 2.462 125.213 122.820 -0.115 0.000 2.269 149 A HA 0.430 4.750 4.320 0.000 0.000 0.302 149 A C -0.145 177.439 177.584 0.001 0.000 1.266 149 A CA -0.341 51.633 52.037 -0.105 0.000 0.894 149 A CB 0.670 19.530 19.000 -0.234 0.000 1.147 149 A HN 0.561 nan 8.150 nan 0.000 0.537 150 T N 2.448 117.043 114.554 0.068 0.000 2.767 150 T HA 0.292 4.642 4.350 0.000 0.000 0.284 150 T C 0.133 174.933 174.700 0.167 0.000 0.973 150 T CA -0.328 61.842 62.100 0.116 0.000 0.996 150 T CB 1.002 69.881 68.868 0.018 0.000 0.927 150 T HN 0.776 nan 8.240 nan 0.000 0.456 151 E N 3.630 123.939 120.200 0.182 0.000 2.480 151 E HA 0.042 4.392 4.350 0.000 0.000 0.258 151 E C 0.097 176.627 176.600 -0.116 0.000 0.984 151 E CA -0.027 56.303 56.400 -0.117 0.000 0.930 151 E CB 0.442 30.049 29.700 -0.155 0.000 0.936 151 E HN 0.323 nan 8.360 nan 0.000 0.466 152 R N 2.116 122.514 120.500 -0.170 0.000 2.943 152 R HA 0.584 4.924 4.340 0.000 0.000 0.246 152 R C -0.799 175.399 176.300 -0.170 0.000 1.201 152 R CA -0.707 55.319 56.100 -0.124 0.000 1.056 152 R CB 1.525 31.774 30.300 -0.084 0.000 1.243 152 R HN 0.613 nan 8.270 nan 0.000 0.498 153 A N 1.020 123.754 122.820 -0.143 0.000 2.340 153 A HA 0.323 4.643 4.320 0.000 0.000 0.268 153 A C 0.344 177.829 177.584 -0.165 0.000 1.100 153 A CA -0.420 51.516 52.037 -0.169 0.000 0.803 153 A CB 0.213 19.127 19.000 -0.144 0.000 1.043 153 A HN 0.587 nan 8.150 nan 0.000 0.488 154 L N 2.716 123.834 121.223 -0.174 0.000 2.376 154 L HA 0.112 4.452 4.340 0.000 0.000 0.250 154 L C 0.248 177.014 176.870 -0.172 0.000 1.335 154 L CA 0.216 54.954 54.840 -0.170 0.000 1.214 154 L CB -1.255 40.709 42.059 -0.157 0.000 1.395 154 L HN 0.867 nan 8.230 nan 0.000 0.424 155 N N -0.368 118.246 118.700 -0.144 0.000 2.324 155 N HA 0.124 4.864 4.740 0.000 0.000 0.285 155 N C 0.278 175.748 175.510 -0.067 0.000 1.076 155 N CA -0.698 52.273 53.050 -0.131 0.000 0.864 155 N CB 0.935 39.381 38.487 -0.068 0.000 1.632 155 N HN 0.144 nan 8.380 nan 0.000 0.478 156 W N 1.343 122.589 121.300 -0.089 0.000 2.341 156 W HA -0.111 4.549 4.660 0.000 0.000 0.283 156 W C 1.116 177.601 176.519 -0.056 0.000 1.215 156 W CA 0.304 57.526 57.345 -0.205 0.000 1.211 156 W CB 0.138 29.404 29.460 -0.323 0.000 1.131 156 W HN 0.693 nan 8.180 nan 0.000 0.552 157 D N -0.848 119.633 120.400 0.136 0.000 2.354 157 D HA -0.136 4.504 4.640 0.000 0.000 0.216 157 D C 2.038 178.387 176.300 0.083 0.000 0.970 157 D CA 1.183 55.230 54.000 0.077 0.000 0.905 157 D CB -0.106 40.706 40.800 0.021 0.000 0.903 157 D HN -0.026 nan 8.370 nan 0.000 0.508 158 S N -0.715 115.050 115.700 0.108 0.000 2.439 158 S HA 0.086 4.556 4.470 0.000 0.000 0.224 158 S C 0.350 174.952 174.600 0.003 0.000 1.029 158 S CA -0.092 58.136 58.200 0.047 0.000 0.946 158 S CB 0.144 63.303 63.200 -0.068 0.000 0.797 158 S HN 0.100 nan 8.310 nan 0.000 0.504 159 F N 3.234 122.950 119.950 -0.389 0.000 2.450 159 F HA 0.377 4.904 4.527 0.000 0.000 0.339 159 F C 0.849 176.563 175.800 -0.143 0.000 1.146 159 F CA -0.981 56.581 58.000 -0.730 0.000 1.267 159 F CB 0.284 38.711 39.000 -0.956 0.000 1.178 159 F HN 0.134 nan 8.300 nan 0.000 0.585 160 N N -0.847 118.014 118.700 0.268 0.000 2.629 160 N HA 0.254 4.995 4.740 0.000 0.000 0.279 160 N C 0.001 175.794 175.510 0.473 0.000 1.344 160 N CA -0.267 52.991 53.050 0.347 0.000 0.789 160 N CB 1.670 40.373 38.487 0.360 0.000 1.508 160 N HN 0.535 nan 8.380 nan 0.000 0.516 161 T N -3.548 111.206 114.554 0.333 0.000 3.037 161 T HA 0.247 4.598 4.350 0.000 0.000 0.251 161 T C 1.341 176.161 174.700 0.200 0.000 1.079 161 T CA 0.561 62.829 62.100 0.280 0.000 1.067 161 T CB -0.184 68.780 68.868 0.160 0.000 0.948 161 T HN 0.597 nan 8.240 nan 0.000 0.496 162 G N 0.763 109.690 108.800 0.210 0.000 3.337 162 G HA2 0.336 4.296 3.960 0.000 0.000 0.246 162 G HA3 0.336 4.296 3.960 0.000 0.000 0.246 162 G C -0.556 174.448 174.900 0.172 0.000 1.131 162 G CA -0.343 44.845 45.100 0.147 0.000 0.773 162 G HN 0.345 nan 8.290 nan 0.000 0.544 163 D N -0.970 119.615 120.400 0.308 0.000 2.477 163 D HA 0.491 5.131 4.640 0.000 0.000 0.234 163 D C -0.560 176.010 176.300 0.449 0.000 1.048 163 D CA -0.347 53.822 54.000 0.282 0.000 0.959 163 D CB 1.712 42.631 40.800 0.199 0.000 1.408 163 D HN -0.097 nan 8.370 nan 0.000 0.496 164 C N 0.460 119.893 119.300 0.221 0.000 2.349 164 C HA 0.735 5.195 4.460 0.000 0.000 0.361 164 C C -0.651 174.421 174.990 0.136 0.000 1.189 164 C CA -0.362 58.865 59.018 0.349 0.000 2.155 164 C CB 0.080 27.918 27.740 0.163 0.000 2.336 164 C HN 0.417 nan 8.230 nan 0.000 0.540 165 F N 0.709 120.841 119.950 0.302 0.000 2.631 165 F HA 0.669 5.196 4.527 0.000 0.000 0.308 165 F C -0.185 175.724 175.800 0.181 0.000 1.097 165 F CA -0.831 57.242 58.000 0.123 0.000 0.952 165 F CB 0.953 39.856 39.000 -0.163 0.000 1.307 165 F HN 0.222 nan 8.300 nan 0.000 0.450 166 I N 3.886 124.620 120.570 0.273 0.000 2.465 166 I HA 0.436 4.606 4.170 0.000 0.000 0.291 166 I C -1.192 175.083 176.117 0.263 0.000 1.014 166 I CA -0.776 60.694 61.300 0.283 0.000 1.093 166 I CB 1.959 40.108 38.000 0.249 0.000 1.267 166 I HN 0.296 nan 8.210 nan 0.000 0.431 167 L N 4.742 126.131 121.223 0.277 0.000 2.353 167 L HA 0.370 4.710 4.340 0.000 0.000 0.270 167 L C -0.623 176.377 176.870 0.217 0.000 1.003 167 L CA -0.425 54.545 54.840 0.217 0.000 0.862 167 L CB 1.355 43.573 42.059 0.265 0.000 1.221 167 L HN 0.551 nan 8.230 nan 0.000 0.430 168 D N 4.683 125.175 120.400 0.152 0.000 2.402 168 D HA 0.196 4.836 4.640 0.000 0.000 0.235 168 D C 0.433 176.786 176.300 0.090 0.000 1.226 168 D CA -0.082 53.996 54.000 0.130 0.000 0.918 168 D CB 0.970 41.876 40.800 0.176 0.000 1.043 168 D HN 0.470 nan 8.370 nan 0.000 0.506 169 L N 3.150 124.435 121.223 0.103 0.000 2.928 169 L HA 0.308 4.648 4.340 0.000 0.000 0.246 169 L C 1.660 178.567 176.870 0.063 0.000 1.239 169 L CA -0.213 54.682 54.840 0.093 0.000 1.035 169 L CB -0.273 41.882 42.059 0.160 0.000 1.360 169 L HN 0.622 nan 8.230 nan 0.000 0.529 170 G N 0.730 109.559 108.800 0.048 0.000 3.487 170 G HA2 -0.529 3.431 3.960 0.000 0.000 0.295 170 G HA3 -0.529 3.431 3.960 0.000 0.000 0.295 170 G C 0.951 175.860 174.900 0.015 0.000 1.454 170 G CA 1.019 46.138 45.100 0.032 0.000 1.039 170 G HN 0.294 nan 8.290 nan 0.000 0.624 171 Q N 0.176 119.985 119.800 0.015 0.000 2.234 171 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 171 Q C 1.317 177.300 176.000 -0.029 0.000 0.980 171 Q CA 2.192 57.996 55.803 0.001 0.000 0.869 171 Q CB -0.338 28.408 28.738 0.014 0.000 0.912 171 Q HN 0.862 nan 8.270 nan 0.000 0.436 172 N N -0.950 117.727 118.700 -0.039 0.000 2.258 172 N HA 0.633 5.373 4.740 0.000 0.000 0.299 172 N C -1.322 174.051 175.510 -0.228 0.000 1.047 172 N CA -0.504 52.444 53.050 -0.170 0.000 0.814 172 N CB 1.805 40.205 38.487 -0.145 0.000 1.413 172 N HN 0.312 nan 8.380 nan 0.000 0.478 173 I N 1.991 122.321 120.570 -0.400 0.000 2.646 173 I HA 0.495 4.665 4.170 0.000 0.000 0.299 173 I C -1.193 174.650 176.117 -0.457 0.000 1.036 173 I CA -0.620 60.532 61.300 -0.246 0.000 1.074 173 I CB 1.611 39.556 38.000 -0.092 0.000 1.258 173 I HN 0.367 nan 8.210 nan 0.000 0.430 174 F N 2.630 122.657 119.950 0.128 0.000 2.556 174 F HA 0.593 5.120 4.527 0.000 0.000 0.314 174 F C 0.178 176.106 175.800 0.214 0.000 1.106 174 F CA -0.751 57.349 58.000 0.168 0.000 0.911 174 F CB 2.113 41.231 39.000 0.196 0.000 1.190 174 F HN 0.432 nan 8.300 nan 0.000 0.448 175 A N 3.099 126.154 122.820 0.391 0.000 2.801 175 A HA 0.289 4.609 4.320 0.000 0.000 0.344 175 A C -1.191 176.658 177.584 0.441 0.000 1.322 175 A CA -0.463 51.783 52.037 0.347 0.000 0.913 175 A CB -0.415 18.712 19.000 0.211 0.000 1.140 175 A HN 0.850 nan 8.150 nan 0.000 0.487 176 W N 2.530 124.024 121.300 0.324 0.000 2.210 176 W HA 0.407 5.067 4.660 0.000 0.000 0.330 176 W C -0.648 176.063 176.519 0.321 0.000 1.334 176 W CA 0.155 57.694 57.345 0.324 0.000 1.227 176 W CB 0.571 30.280 29.460 0.416 0.000 1.178 176 W HN 0.538 nan 8.180 nan 0.000 0.560 177 C N 6.949 126.072 119.300 -0.295 0.000 2.322 177 C HA 0.550 5.010 4.460 0.000 0.000 0.324 177 C C 1.071 175.627 174.990 -0.724 0.000 1.249 177 C CA -0.926 57.907 59.018 -0.307 0.000 1.453 177 C CB 0.099 27.765 27.740 -0.123 0.000 2.145 177 C HN 0.977 nan 8.230 nan 0.000 0.466 178 G N 2.217 110.744 108.800 -0.456 0.000 2.349 178 G HA2 0.337 4.297 3.960 0.000 0.000 0.232 178 G HA3 0.337 4.297 3.960 0.000 0.000 0.232 178 G C 1.037 175.794 174.900 -0.238 0.000 1.240 178 G CA 0.433 45.347 45.100 -0.311 0.000 0.870 178 G HN 1.129 nan 8.290 nan 0.000 0.528 179 G N 1.103 109.791 108.800 -0.186 0.000 2.402 179 G HA2 0.115 4.075 3.960 0.000 0.000 0.216 179 G HA3 0.115 4.075 3.960 0.000 0.000 0.216 179 G C 1.538 176.405 174.900 -0.055 0.000 1.162 179 G CA 1.441 46.469 45.100 -0.121 0.000 0.777 179 G HN 1.061 nan 8.290 nan 0.000 0.539 180 K N 0.770 121.163 120.400 -0.012 0.000 2.596 180 K HA 0.549 4.870 4.320 0.000 0.000 0.211 180 K C 0.840 177.451 176.600 0.020 0.000 1.046 180 K CA 0.474 56.766 56.287 0.009 0.000 1.202 180 K CB -0.525 31.991 32.500 0.026 0.000 0.925 180 K HN 0.631 nan 8.250 nan 0.000 0.486 181 S N -0.855 114.851 115.700 0.009 0.000 2.681 181 S HA 0.487 4.957 4.470 0.000 0.000 0.299 181 S C -0.056 174.545 174.600 0.003 0.000 1.113 181 S CA -0.696 57.516 58.200 0.021 0.000 1.013 181 S CB 0.790 64.016 63.200 0.043 0.000 1.076 181 S HN 0.510 nan 8.310 nan 0.000 0.534 182 N N 0.210 118.915 118.700 0.008 0.000 2.326 182 N HA 0.208 4.948 4.740 0.000 0.000 0.239 182 N C 0.912 176.421 175.510 -0.001 0.000 1.301 182 N CA -0.478 52.574 53.050 0.002 0.000 0.909 182 N CB 0.215 38.705 38.487 0.004 0.000 1.156 182 N HN 0.509 nan 8.380 nan 0.000 0.462 183 I N 0.727 121.296 120.570 -0.003 0.000 2.716 183 I HA -0.087 4.083 4.170 0.000 0.000 0.259 183 I C 1.716 177.834 176.117 0.001 0.000 1.172 183 I CA 0.885 62.183 61.300 -0.003 0.000 1.478 183 I CB -0.646 37.352 38.000 -0.003 0.000 1.104 183 I HN 0.565 nan 8.210 nan 0.000 0.439 184 L N 0.484 121.707 121.223 0.001 0.000 2.027 184 L HA -0.190 4.150 4.340 0.000 0.000 0.206 184 L C 2.443 179.314 176.870 0.002 0.000 1.074 184 L CA 1.384 56.224 54.840 0.000 0.000 0.745 184 L CB -0.426 41.632 42.059 -0.001 0.000 0.898 184 L HN 0.182 nan 8.230 nan 0.000 0.433 185 E N -0.318 119.884 120.200 0.004 0.000 2.130 185 E HA -0.309 4.041 4.350 0.000 0.000 0.196 185 E C 2.242 178.851 176.600 0.014 0.000 0.998 185 E CA 1.392 57.795 56.400 0.006 0.000 0.806 185 E CB -0.120 29.588 29.700 0.013 0.000 0.738 185 E HN 0.327 nan 8.360 nan 0.000 0.459 186 R N 0.842 121.352 120.500 0.015 0.000 2.092 186 R HA -0.096 4.244 4.340 0.000 0.000 0.231 186 R C 1.809 178.124 176.300 0.025 0.000 1.119 186 R CA 1.429 57.543 56.100 0.024 0.000 0.970 186 R CB -0.056 30.251 30.300 0.012 0.000 0.864 186 R HN 0.128 nan 8.270 nan 0.000 0.440 187 N N 0.431 119.139 118.700 0.014 0.000 2.300 187 N HA -0.091 4.649 4.740 0.000 0.000 0.179 187 N C 1.360 176.874 175.510 0.007 0.000 1.016 187 N CA 0.914 53.970 53.050 0.011 0.000 0.876 187 N CB 0.109 38.599 38.487 0.005 0.000 0.979 187 N HN 0.244 nan 8.380 nan 0.000 0.432 188 K N 1.389 121.790 120.400 0.002 0.000 2.009 188 K HA -0.062 4.258 4.320 0.000 0.000 0.210 188 K C 2.168 178.765 176.600 -0.004 0.000 1.049 188 K CA 1.399 57.681 56.287 -0.008 0.000 0.929 188 K CB -0.223 32.268 32.500 -0.014 0.000 0.714 188 K HN 0.078 nan 8.250 nan 0.000 0.440 189 A N 1.831 124.658 122.820 0.012 0.000 1.869 189 A HA -0.303 4.017 4.320 0.000 0.000 0.218 189 A C 2.105 179.711 177.584 0.038 0.000 1.203 189 A CA 2.521 54.578 52.037 0.033 0.000 0.638 189 A CB -0.770 18.276 19.000 0.078 0.000 0.831 189 A HN 0.436 nan 8.150 nan 0.000 0.450 190 R N -0.263 120.261 120.500 0.041 0.000 2.127 190 R HA -0.140 4.200 4.340 0.000 0.000 0.238 190 R C 1.353 177.661 176.300 0.013 0.000 1.134 190 R CA 2.059 58.181 56.100 0.036 0.000 0.975 190 R CB -0.784 29.537 30.300 0.035 0.000 0.865 190 R HN 0.397 nan 8.270 nan 0.000 0.447 191 D N 0.374 120.775 120.400 0.003 0.000 2.084 191 D HA -0.118 4.522 4.640 0.000 0.000 0.196 191 D C 1.769 178.056 176.300 -0.021 0.000 0.985 191 D CA 1.174 55.168 54.000 -0.010 0.000 0.826 191 D CB -0.338 40.454 40.800 -0.013 0.000 0.978 191 D HN 0.167 nan 8.370 nan 0.000 0.456 192 L N 1.116 122.321 121.223 -0.030 0.000 1.989 192 L HA -0.120 4.220 4.340 0.000 0.000 0.211 192 L C 2.086 178.925 176.870 -0.051 0.000 1.071 192 L CA 2.056 56.863 54.840 -0.056 0.000 0.749 192 L CB -1.115 40.899 42.059 -0.074 0.000 0.890 192 L HN 0.003 nan 8.230 nan 0.000 0.431 193 A N -1.465 121.342 122.820 -0.021 0.000 2.067 193 A HA -0.109 4.211 4.320 0.000 0.000 0.219 193 A C 2.118 179.696 177.584 -0.010 0.000 1.158 193 A CA 1.299 53.334 52.037 -0.002 0.000 0.661 193 A CB -0.678 18.346 19.000 0.040 0.000 0.801 193 A HN 0.427 nan 8.150 nan 0.000 0.452 194 L N -0.580 120.636 121.223 -0.012 0.000 2.156 194 L HA 0.016 4.356 4.340 0.000 0.000 0.208 194 L C 2.699 179.556 176.870 -0.021 0.000 1.095 194 L CA 1.579 56.411 54.840 -0.015 0.000 0.770 194 L CB -1.132 40.921 42.059 -0.010 0.000 0.914 194 L HN 0.384 nan 8.230 nan 0.000 0.439 195 A N -0.038 122.765 122.820 -0.028 0.000 1.835 195 A HA -0.203 4.117 4.320 0.000 0.000 0.215 195 A C 2.197 179.762 177.584 -0.031 0.000 1.199 195 A CA 1.849 53.867 52.037 -0.032 0.000 0.615 195 A CB -0.853 18.120 19.000 -0.045 0.000 0.838 195 A HN 0.357 nan 8.150 nan 0.000 0.444 196 I N -0.260 120.287 120.570 -0.039 0.000 2.285 196 I HA -0.434 3.736 4.170 0.000 0.000 0.254 196 I C 3.054 179.164 176.117 -0.011 0.000 1.093 196 I CA 2.140 63.424 61.300 -0.027 0.000 1.368 196 I CB -0.695 37.295 38.000 -0.016 0.000 1.054 196 I HN 0.577 nan 8.210 nan 0.000 0.435 197 R N 0.474 120.965 120.500 -0.015 0.000 2.112 197 R HA -0.002 4.338 4.340 0.000 0.000 0.216 197 R C 1.957 178.249 176.300 -0.014 0.000 1.080 197 R CA 1.501 57.592 56.100 -0.016 0.000 0.996 197 R CB -1.960 28.325 30.300 -0.026 0.000 0.902 197 R HN 0.548 nan 8.270 nan 0.000 0.449 198 D N 0.536 120.927 120.400 -0.016 0.000 2.077 198 D HA -0.148 4.492 4.640 0.000 0.000 0.193 198 D C 2.300 178.593 176.300 -0.012 0.000 0.989 198 D CA 2.135 56.126 54.000 -0.014 0.000 0.831 198 D CB -0.474 40.317 40.800 -0.015 0.000 0.979 198 D HN 0.538 nan 8.370 nan 0.000 0.449 199 S N 0.514 116.205 115.700 -0.014 0.000 2.311 199 S HA -0.028 4.442 4.470 0.000 0.000 0.209 199 S C 2.035 176.630 174.600 -0.008 0.000 1.029 199 S CA 1.145 59.338 58.200 -0.012 0.000 0.968 199 S CB -0.543 62.647 63.200 -0.017 0.000 0.946 199 S HN 0.663 nan 8.310 nan 0.000 0.450 200 E N 1.468 121.664 120.200 -0.007 0.000 2.171 200 E HA -0.176 4.174 4.350 0.000 0.000 0.197 200 E C 2.403 179.007 176.600 0.006 0.000 0.997 200 E CA 1.482 57.883 56.400 0.002 0.000 0.810 200 E CB -0.331 29.374 29.700 0.008 0.000 0.738 200 E HN 0.553 nan 8.360 nan 0.000 0.467 201 R N 0.900 121.401 120.500 0.002 0.000 2.300 201 R HA 0.063 4.403 4.340 0.000 0.000 0.199 201 R C 1.397 177.697 176.300 -0.001 0.000 0.920 201 R CA 0.887 56.988 56.100 0.002 0.000 1.046 201 R CB -0.540 29.759 30.300 -0.002 0.000 0.984 201 R HN 0.311 nan 8.270 nan 0.000 0.493 202 Q N -2.470 117.329 119.800 -0.002 0.000 2.439 202 Q HA -0.300 4.040 4.340 0.000 0.000 0.247 202 Q C 0.986 176.984 176.000 -0.004 0.000 0.899 202 Q CA 1.347 57.148 55.803 -0.003 0.000 1.201 202 Q CB -1.809 26.928 28.738 -0.001 0.000 1.608 202 Q HN 1.340 nan 8.270 nan 0.000 0.563 203 G N -2.204 106.593 108.800 -0.006 0.000 2.491 203 G HA2 -0.241 3.719 3.960 0.000 0.000 0.203 203 G HA3 -0.241 3.719 3.960 0.000 0.000 0.203 203 G C 0.081 174.975 174.900 -0.009 0.000 1.052 203 G CA 0.292 45.388 45.100 -0.008 0.000 0.675 203 G HN 0.912 nan 8.290 nan 0.000 0.504 204 K N 0.322 120.718 120.400 -0.006 0.000 2.171 204 K HA 0.935 5.255 4.320 0.000 0.000 0.274 204 K C 0.153 176.747 176.600 -0.010 0.000 1.110 204 K CA 1.018 57.300 56.287 -0.007 0.000 0.952 204 K CB 0.051 32.549 32.500 -0.002 0.000 1.309 204 K HN 2.314 nan 8.250 nan 0.000 0.414 205 A N 1.935 124.744 122.820 -0.019 0.000 2.599 205 A HA 0.416 4.736 4.320 0.000 0.000 0.306 205 A C -1.057 176.497 177.584 -0.050 0.000 1.014 205 A CA -0.790 51.228 52.037 -0.031 0.000 0.784 205 A CB 0.601 19.585 19.000 -0.027 0.000 1.229 205 A HN 0.614 nan 8.150 nan 0.000 0.398 206 Q N 0.714 120.470 119.800 -0.073 0.000 2.259 206 Q HA 0.593 4.933 4.340 0.000 0.000 0.246 206 Q C -0.452 175.449 176.000 -0.167 0.000 0.920 206 Q CA -0.471 55.275 55.803 -0.096 0.000 0.895 206 Q CB 1.997 30.683 28.738 -0.087 0.000 1.220 206 Q HN 0.598 nan 8.270 nan 0.000 0.439 207 V N 1.727 121.558 119.914 -0.138 0.000 2.815 207 V HA 0.454 4.574 4.120 0.000 0.000 0.314 207 V C -0.406 175.607 176.094 -0.135 0.000 1.064 207 V CA -0.629 61.576 62.300 -0.159 0.000 0.952 207 V CB 2.093 33.873 31.823 -0.071 0.000 1.020 207 V HN 0.740 nan 8.190 nan 0.000 0.439 208 E N 2.397 122.526 120.200 -0.117 0.000 2.343 208 E HA 0.356 4.706 4.350 0.000 0.000 0.288 208 E C -1.711 175.000 176.600 0.184 0.000 0.907 208 E CA -0.612 55.817 56.400 0.049 0.000 0.792 208 E CB 2.449 32.222 29.700 0.123 0.000 1.275 208 E HN 0.470 nan 8.360 nan 0.000 0.402 209 I N 2.298 122.957 120.570 0.149 0.000 2.529 209 I HA 0.114 4.284 4.170 0.000 0.000 0.284 209 I C 0.059 176.295 176.117 0.198 0.000 1.082 209 I CA -0.190 61.212 61.300 0.169 0.000 1.406 209 I CB 0.840 38.901 38.000 0.101 0.000 1.405 209 I HN 0.158 nan 8.210 nan 0.000 0.548 210 V N 4.760 124.814 119.914 0.232 0.000 2.604 210 V HA 0.523 4.644 4.120 0.000 0.000 0.305 210 V C -0.117 175.978 176.094 0.001 0.000 1.043 210 V CA -0.702 61.716 62.300 0.195 0.000 0.888 210 V CB 2.134 34.174 31.823 0.360 0.000 0.995 210 V HN 0.863 nan 8.190 nan 0.000 0.429 211 T N 0.291 114.801 114.554 -0.073 0.000 2.829 211 T HA 0.370 4.720 4.350 0.000 0.000 0.282 211 T C -0.329 174.168 174.700 -0.338 0.000 0.990 211 T CA -0.675 61.291 62.100 -0.223 0.000 1.028 211 T CB 1.355 70.155 68.868 -0.115 0.000 0.951 211 T HN 0.664 nan 8.240 nan 0.000 0.460 212 D N 1.137 121.147 120.400 -0.650 0.000 2.629 212 D HA 0.232 4.872 4.640 0.000 0.000 0.228 212 D C 1.540 177.770 176.300 -0.117 0.000 1.127 212 D CA 2.225 55.912 54.000 -0.521 0.000 0.855 212 D CB -0.147 40.345 40.800 -0.513 0.000 1.180 212 D HN 1.000 nan 8.370 nan 0.000 0.484 213 G N 4.108 112.936 108.800 0.047 0.000 2.729 213 G HA2 -0.313 3.648 3.960 0.000 0.000 0.216 213 G HA3 -0.313 3.648 3.960 0.000 0.000 0.216 213 G C 0.875 175.786 174.900 0.018 0.000 1.252 213 G CA 0.336 45.436 45.100 -0.000 0.000 0.751 213 G HN 0.551 nan 8.290 nan 0.000 0.527 214 E N 2.654 122.869 120.200 0.024 0.000 2.320 214 E HA 0.231 4.581 4.350 0.000 0.000 0.189 214 E C 0.268 176.912 176.600 0.073 0.000 1.100 214 E CA 0.062 56.483 56.400 0.036 0.000 1.009 214 E CB 0.020 29.734 29.700 0.023 0.000 1.145 214 E HN 0.672 nan 8.360 nan 0.000 0.454 215 E N 1.286 121.557 120.200 0.118 0.000 2.652 215 E HA -0.027 4.323 4.350 0.000 0.000 0.255 215 E C -2.159 174.459 176.600 0.031 0.000 0.952 215 E CA -1.141 55.334 56.400 0.124 0.000 0.947 215 E CB -0.318 29.497 29.700 0.191 0.000 0.912 215 E HN 0.030 nan 8.360 nan 0.000 0.489 216 P HA 0.035 nan 4.420 nan 0.000 0.273 216 P C 0.605 177.876 177.300 -0.048 0.000 1.250 216 P CA -0.019 63.063 63.100 -0.029 0.000 0.793 216 P CB 0.585 32.273 31.700 -0.021 0.000 1.011 217 A N 1.294 124.112 122.820 -0.003 0.000 1.859 217 A HA -0.305 4.015 4.320 0.000 0.000 0.218 217 A C 1.961 179.534 177.584 -0.019 0.000 1.209 217 A CA 2.414 54.452 52.037 0.003 0.000 0.639 217 A CB -1.719 17.297 19.000 0.025 0.000 0.835 217 A HN 0.625 nan 8.150 nan 0.000 0.450 218 E N -0.657 119.537 120.200 -0.010 0.000 2.113 218 E HA -0.279 4.071 4.350 0.000 0.000 0.210 218 E C 2.061 178.601 176.600 -0.100 0.000 1.040 218 E CA 1.984 58.379 56.400 -0.008 0.000 0.847 218 E CB -0.395 29.364 29.700 0.099 0.000 0.755 218 E HN 0.636 nan 8.360 nan 0.000 0.459 219 M N -0.485 118.963 119.600 -0.253 0.000 2.106 219 M HA -0.202 4.278 4.480 0.000 0.000 0.259 219 M C 2.185 178.409 176.300 -0.127 0.000 1.068 219 M CA 1.461 56.597 55.300 -0.273 0.000 1.100 219 M CB -0.260 32.150 32.600 -0.317 0.000 1.351 219 M HN 0.146 nan 8.290 nan 0.000 0.404 220 I N -0.091 120.464 120.570 -0.026 0.000 2.617 220 I HA -0.213 3.957 4.170 0.000 0.000 0.256 220 I C 2.944 179.071 176.117 0.018 0.000 1.167 220 I CA 1.221 62.553 61.300 0.053 0.000 1.469 220 I CB -0.452 37.584 38.000 0.059 0.000 1.098 220 I HN 0.378 nan 8.210 nan 0.000 0.436 221 Q N -0.116 119.680 119.800 -0.007 0.000 2.369 221 Q HA -0.041 4.299 4.340 0.000 0.000 0.206 221 Q C 2.040 178.032 176.000 -0.014 0.000 0.963 221 Q CA 1.779 57.582 55.803 -0.000 0.000 0.894 221 Q CB -0.649 28.094 28.738 0.009 0.000 0.965 221 Q HN 0.442 nan 8.270 nan 0.000 0.475 222 V N -1.028 118.856 119.914 -0.050 0.000 2.806 222 V HA 0.078 4.198 4.120 0.000 0.000 0.239 222 V C 2.172 178.195 176.094 -0.118 0.000 1.113 222 V CA 0.723 62.979 62.300 -0.073 0.000 1.137 222 V CB 0.187 31.957 31.823 -0.089 0.000 0.865 222 V HN 0.538 nan 8.190 nan 0.000 0.482 223 L N -0.027 121.072 121.223 -0.206 0.000 2.341 223 L HA 0.430 4.770 4.340 0.000 0.000 0.214 223 L C 1.334 178.183 176.870 -0.036 0.000 1.115 223 L CA 1.110 55.741 54.840 -0.348 0.000 0.820 223 L CB -0.389 41.049 42.059 -1.035 0.000 0.944 223 L HN 0.558 nan 8.230 nan 0.000 0.452 224 G N 0.025 108.869 108.800 0.072 0.000 2.545 224 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 224 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 224 G C -2.678 172.340 174.900 0.197 0.000 1.314 224 G CA -0.502 44.670 45.100 0.119 0.000 0.906 224 G HN 0.012 nan 8.290 nan 0.000 0.563 225 P HA 0.283 nan 4.420 nan 0.000 0.276 225 P C -0.487 176.705 177.300 -0.180 0.000 1.253 225 P CA 0.042 63.132 63.100 -0.016 0.000 0.766 225 P CB 1.104 32.781 31.700 -0.038 0.000 0.845 226 K N 6.404 126.558 120.400 -0.410 0.000 2.383 226 K HA 0.200 4.520 4.320 0.000 0.000 0.286 226 K C -1.792 174.395 176.600 -0.690 0.000 1.051 226 K CA -1.184 54.451 56.287 -1.086 0.000 0.974 226 K CB 0.164 31.957 32.500 -1.180 0.000 0.968 226 K HN 0.373 nan 8.250 nan 0.000 0.475 227 P HA 0.301 nan 4.420 nan 0.000 0.336 227 P C -1.182 175.919 177.300 -0.332 0.000 1.288 227 P CA -0.685 62.206 63.100 -0.348 0.000 0.766 227 P CB 0.508 32.072 31.700 -0.227 0.000 1.461 228 A N -0.569 122.133 122.820 -0.197 0.000 2.304 228 A HA 0.583 4.903 4.320 0.000 0.000 0.271 228 A C 0.078 177.596 177.584 -0.110 0.000 1.091 228 A CA -0.411 51.541 52.037 -0.141 0.000 0.812 228 A CB -0.449 18.499 19.000 -0.086 0.000 1.056 228 A HN 0.429 nan 8.150 nan 0.000 0.489 229 L N 0.076 121.267 121.223 -0.052 0.000 2.303 229 L HA 0.692 5.032 4.340 0.000 0.000 0.266 229 L C 0.778 177.677 176.870 0.048 0.000 1.011 229 L CA -0.950 53.900 54.840 0.016 0.000 0.818 229 L CB 1.513 43.622 42.059 0.083 0.000 1.326 229 L HN 0.875 nan 8.230 nan 0.000 0.435 230 K N 0.152 120.597 120.400 0.075 0.000 2.148 230 K HA 0.647 4.967 4.320 0.000 0.000 0.239 230 K C 0.562 177.220 176.600 0.096 0.000 1.018 230 K CA 0.362 56.691 56.287 0.070 0.000 0.923 230 K CB 0.133 32.672 32.500 0.065 0.000 1.117 230 K HN 0.779 nan 8.250 nan 0.000 0.477 231 E N -1.106 119.140 120.200 0.076 0.000 2.022 231 E HA 0.331 4.681 4.350 0.000 0.000 0.190 231 E C 1.642 178.300 176.600 0.096 0.000 0.973 231 E CA 1.904 58.353 56.400 0.081 0.000 0.816 231 E CB -0.340 29.393 29.700 0.055 0.000 0.781 231 E HN 1.746 nan 8.360 nan 0.000 0.456 232 G N -2.387 106.459 108.800 0.077 0.000 4.080 232 G HA2 0.285 4.245 3.960 0.000 0.000 0.219 232 G HA3 0.285 4.245 3.960 0.000 0.000 0.219 232 G C 0.353 175.286 174.900 0.056 0.000 0.843 232 G CA 0.810 45.957 45.100 0.079 0.000 0.856 232 G HN 1.049 nan 8.290 nan 0.000 0.616 233 N N 1.003 119.728 118.700 0.042 0.000 2.361 233 N HA 0.830 5.570 4.740 0.000 0.000 0.302 233 N C -1.488 174.036 175.510 0.024 0.000 1.074 233 N CA -0.663 52.405 53.050 0.031 0.000 0.850 233 N CB 1.088 39.591 38.487 0.026 0.000 1.228 233 N HN 0.332 nan 8.380 nan 0.000 0.491 246 Q N 0.678 120.478 119.800 -0.001 0.000 3.825 246 Q HA 0.679 5.020 4.340 0.000 0.000 0.218 246 Q C 0.592 176.598 176.000 0.011 0.000 0.882 246 Q CA 0.630 56.430 55.803 -0.006 0.000 0.766 246 Q CB 0.115 28.825 28.738 -0.047 0.000 1.497 246 Q HN 2.566 nan 8.270 nan 0.000 0.428 247 A N 0.350 123.197 122.820 0.046 0.000 2.093 247 A HA 0.300 4.620 4.320 0.000 0.000 0.222 247 A C 1.782 179.435 177.584 0.115 0.000 1.162 247 A CA 1.282 53.366 52.037 0.079 0.000 0.655 247 A CB -0.786 18.283 19.000 0.115 0.000 0.805 247 A HN 2.218 nan 8.150 nan 0.000 0.461 248 A N -0.615 122.278 122.820 0.120 0.000 2.600 248 A HA 0.373 4.693 4.320 0.000 0.000 0.244 248 A C 0.479 178.257 177.584 0.323 0.000 1.016 248 A CA 0.817 52.988 52.037 0.224 0.000 0.778 248 A CB -0.514 18.581 19.000 0.158 0.000 0.920 248 A HN 1.878 nan 8.150 nan 0.000 0.513 249 A N 2.753 125.782 122.820 0.349 0.000 2.408 249 A HA 0.589 4.909 4.320 0.000 0.000 0.295 249 A C -0.888 176.755 177.584 0.097 0.000 1.040 249 A CA -0.515 51.634 52.037 0.187 0.000 0.707 249 A CB 1.029 20.073 19.000 0.074 0.000 1.235 249 A HN 1.537 nan 8.150 nan 0.000 0.418 250 L N 3.163 124.203 121.223 -0.306 0.000 2.264 250 L HA 0.741 5.081 4.340 0.000 0.000 0.289 250 L C -1.479 175.305 176.870 -0.144 0.000 1.044 250 L CA -0.311 54.345 54.840 -0.306 0.000 0.807 250 L CB -0.075 41.468 42.059 -0.861 0.000 1.192 250 L HN 0.598 nan 8.230 nan 0.000 0.425 251 Y N 3.928 124.256 120.300 0.047 0.000 2.598 251 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 251 Y C -0.090 175.712 175.900 -0.164 0.000 1.038 251 Y CA -0.998 57.111 58.100 0.015 0.000 1.100 251 Y CB 1.461 40.025 38.460 0.174 0.000 1.281 251 Y HN 0.452 nan 8.280 nan 0.000 0.488 252 K N 1.317 121.603 120.400 -0.189 0.000 2.371 252 K HA 0.764 5.084 4.320 0.000 0.000 0.251 252 K C -2.168 174.193 176.600 -0.399 0.000 0.934 252 K CA -0.679 55.153 56.287 -0.759 0.000 0.798 252 K CB 1.945 33.870 32.500 -0.958 0.000 1.204 252 K HN 0.560 nan 8.250 nan 0.000 0.427 253 V N 1.630 121.294 119.914 -0.416 0.000 2.407 253 V HA 0.517 4.637 4.120 0.000 0.000 0.291 253 V C -0.574 175.441 176.094 -0.132 0.000 1.018 253 V CA -0.769 61.420 62.300 -0.185 0.000 0.842 253 V CB 1.141 32.896 31.823 -0.113 0.000 0.996 253 V HN 0.793 nan 8.190 nan 0.000 0.426 254 S N 2.045 117.697 115.700 -0.079 0.000 2.535 254 S HA 0.504 4.974 4.470 0.000 0.000 0.272 254 S C -0.545 174.048 174.600 -0.012 0.000 1.149 254 S CA -0.413 57.773 58.200 -0.025 0.000 0.888 254 S CB 1.978 65.171 63.200 -0.011 0.000 1.110 254 S HN 0.944 nan 8.310 nan 0.000 0.463 255 D N 2.504 122.906 120.400 0.004 0.000 2.395 255 D HA 0.310 4.950 4.640 0.000 0.000 0.213 255 D C 1.633 177.942 176.300 0.014 0.000 1.110 255 D CA 0.360 54.363 54.000 0.005 0.000 0.835 255 D CB -0.131 40.672 40.800 0.005 0.000 0.965 255 D HN 0.465 nan 8.370 nan 0.000 0.505 256 A N 1.404 124.236 122.820 0.020 0.000 1.929 256 A HA -0.270 4.050 4.320 0.000 0.000 0.221 256 A C 2.141 179.739 177.584 0.023 0.000 1.211 256 A CA 2.630 54.683 52.037 0.026 0.000 0.657 256 A CB -1.663 17.357 19.000 0.034 0.000 0.827 256 A HN 0.442 nan 8.150 nan 0.000 0.462 257 T N -3.044 111.522 114.554 0.020 0.000 3.541 257 T HA 0.362 4.712 4.350 0.000 0.000 0.255 257 T C 1.380 176.092 174.700 0.020 0.000 1.158 257 T CA 0.966 63.078 62.100 0.021 0.000 1.000 257 T CB -0.860 68.021 68.868 0.021 0.000 1.008 257 T HN 1.898 nan 8.240 nan 0.000 0.568 258 G N 0.005 108.816 108.800 0.018 0.000 2.189 258 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 258 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 258 G C -0.201 174.707 174.900 0.013 0.000 0.975 258 G CA 0.491 45.601 45.100 0.016 0.000 0.644 258 G HN 0.855 nan 8.290 nan 0.000 0.537 259 Q N -1.197 118.610 119.800 0.012 0.000 2.340 259 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 259 Q C -0.669 175.333 176.000 0.003 0.000 1.048 259 Q CA -1.077 54.731 55.803 0.008 0.000 0.832 259 Q CB 1.280 30.025 28.738 0.012 0.000 1.373 259 Q HN 0.213 nan 8.270 nan 0.000 0.409 260 M N 3.080 122.678 119.600 -0.002 0.000 2.220 260 M HA 0.270 4.750 4.480 0.000 0.000 0.343 260 M C -1.413 174.881 176.300 -0.011 0.000 1.470 260 M CA 0.573 55.867 55.300 -0.010 0.000 1.161 260 M CB -0.066 32.525 32.600 -0.016 0.000 1.737 260 M HN 0.479 nan 8.290 nan 0.000 0.464 261 N N 3.510 122.200 118.700 -0.016 0.000 2.335 261 N HA 0.718 5.458 4.740 0.000 0.000 0.304 261 N C -1.854 173.642 175.510 -0.023 0.000 1.135 261 N CA -0.739 52.304 53.050 -0.012 0.000 0.817 261 N CB 1.618 40.100 38.487 -0.008 0.000 1.294 261 N HN 0.573 nan 8.380 nan 0.000 0.497 262 L N 0.441 121.663 121.223 -0.002 0.000 2.341 262 L HA 0.722 5.062 4.340 0.000 0.000 0.278 262 L C -1.092 175.802 176.870 0.040 0.000 1.005 262 L CA 0.027 54.878 54.840 0.017 0.000 0.818 262 L CB 1.712 43.801 42.059 0.051 0.000 1.259 262 L HN 0.538 nan 8.230 nan 0.000 0.418 263 T N 4.015 118.589 114.554 0.034 0.000 2.921 263 T HA 0.283 4.633 4.350 0.000 0.000 0.297 263 T C -0.631 174.070 174.700 0.001 0.000 1.013 263 T CA -0.654 61.447 62.100 0.003 0.000 0.990 263 T CB 1.442 70.277 68.868 -0.055 0.000 1.023 263 T HN 0.516 nan 8.240 nan 0.000 0.447 264 K N 3.718 124.071 120.400 -0.079 0.000 2.111 264 K HA 0.184 4.504 4.320 0.000 0.000 0.249 264 K C 1.639 178.080 176.600 -0.266 0.000 1.157 264 K CA -0.251 55.839 56.287 -0.329 0.000 1.048 264 K CB -0.149 32.062 32.500 -0.481 0.000 1.498 264 K HN 0.564 nan 8.250 nan 0.000 0.344 265 V N 0.797 120.600 119.914 -0.186 0.000 2.568 265 V HA -0.023 4.097 4.120 0.000 0.000 0.253 265 V C 0.493 176.497 176.094 -0.149 0.000 1.072 265 V CA 1.471 63.695 62.300 -0.127 0.000 1.084 265 V CB -0.600 31.212 31.823 -0.018 0.000 0.676 265 V HN 0.551 nan 8.190 nan 0.000 0.469 266 A N 0.165 122.855 122.820 -0.217 0.000 2.605 266 A HA 0.676 4.996 4.320 0.000 0.000 0.294 266 A C -0.566 176.974 177.584 -0.073 0.000 1.062 266 A CA 0.087 52.053 52.037 -0.118 0.000 0.682 266 A CB 1.379 20.348 19.000 -0.052 0.000 1.278 266 A HN 0.477 nan 8.150 nan 0.000 0.410 267 D N -0.377 120.044 120.400 0.036 0.000 2.516 267 D HA 0.243 4.883 4.640 0.000 0.000 0.241 267 D C 0.203 176.540 176.300 0.062 0.000 1.246 267 D CA 0.310 54.340 54.000 0.050 0.000 0.808 267 D CB 0.123 40.887 40.800 -0.060 0.000 1.147 267 D HN 0.259 nan 8.370 nan 0.000 0.527 268 S N -0.403 115.321 115.700 0.040 0.000 2.687 268 S HA 0.381 4.851 4.470 0.000 0.000 0.283 268 S C 0.961 175.382 174.600 -0.297 0.000 1.170 268 S CA -0.497 57.651 58.200 -0.087 0.000 1.008 268 S CB 2.033 65.178 63.200 -0.092 0.000 1.026 268 S HN 0.064 nan 8.310 nan 0.000 0.541 269 S N 1.454 116.916 115.700 -0.395 0.000 2.336 269 S HA 0.071 4.541 4.470 0.000 0.000 0.216 269 S C -1.939 172.095 174.600 -0.943 0.000 1.032 269 S CA 0.449 58.201 58.200 -0.747 0.000 0.973 269 S CB -0.837 62.118 63.200 -0.408 0.000 0.888 269 S HN 0.487 nan 8.310 nan 0.000 0.455 270 P HA 0.096 nan 4.420 nan 0.000 0.263 270 P C -0.905 176.241 177.300 -0.256 0.000 1.345 270 P CA 0.222 63.186 63.100 -0.226 0.000 1.119 270 P CB -0.922 30.857 31.700 0.132 0.000 1.363 271 F N 1.740 121.519 119.950 -0.284 0.000 2.538 271 F HA 0.236 4.763 4.527 0.000 0.000 0.371 271 F C 1.451 177.156 175.800 -0.159 0.000 1.087 271 F CA -0.966 56.769 58.000 -0.442 0.000 1.250 271 F CB 0.579 38.856 39.000 -1.204 0.000 1.110 271 F HN 0.226 nan 8.300 nan 0.000 0.570 272 A N 4.641 127.539 122.820 0.129 0.000 2.451 272 A HA 0.170 4.490 4.320 0.000 0.000 0.266 272 A C 1.016 178.725 177.584 0.207 0.000 1.119 272 A CA -0.605 51.513 52.037 0.136 0.000 0.786 272 A CB 0.370 19.388 19.000 0.030 0.000 1.061 272 A HN 0.880 nan 8.150 nan 0.000 0.503 273 L N 3.077 124.431 121.223 0.218 0.000 2.043 273 L HA -0.173 4.167 4.340 0.000 0.000 0.212 273 L C 1.962 178.721 176.870 -0.185 0.000 1.075 273 L CA 2.460 57.281 54.840 -0.032 0.000 0.752 273 L CB -1.225 40.674 42.059 -0.266 0.000 0.891 273 L HN 0.828 nan 8.230 nan 0.000 0.432 274 E N -0.084 120.052 120.200 -0.107 0.000 2.169 274 E HA -0.291 4.059 4.350 0.000 0.000 0.202 274 E C 2.274 178.794 176.600 -0.134 0.000 1.016 274 E CA 1.677 58.010 56.400 -0.113 0.000 0.817 274 E CB -0.663 29.005 29.700 -0.054 0.000 0.736 274 E HN 0.516 nan 8.360 nan 0.000 0.462 275 L N 0.084 121.251 121.223 -0.094 0.000 2.085 275 L HA -0.223 4.117 4.340 0.000 0.000 0.218 275 L C 0.794 177.528 176.870 -0.226 0.000 1.080 275 L CA 0.779 55.566 54.840 -0.089 0.000 0.776 275 L CB -0.436 41.597 42.059 -0.044 0.000 0.891 275 L HN 0.173 nan 8.230 nan 0.000 0.437 276 L N 0.886 121.800 121.223 -0.516 0.000 2.418 276 L HA 0.059 4.399 4.340 0.000 0.000 0.274 276 L C -0.311 176.141 176.870 -0.697 0.000 1.135 276 L CA -0.278 53.895 54.840 -1.113 0.000 0.870 276 L CB 0.752 42.037 42.059 -1.289 0.000 1.154 276 L HN -0.007 nan 8.230 nan 0.000 0.462 277 I N 2.497 122.716 120.570 -0.585 0.000 2.325 277 I HA 0.072 4.242 4.170 0.000 0.000 0.291 277 I C 1.313 177.557 176.117 0.212 0.000 1.019 277 I CA 0.425 61.734 61.300 0.015 0.000 1.302 277 I CB 1.595 39.778 38.000 0.306 0.000 1.401 277 I HN 0.513 nan 8.210 nan 0.000 0.485 278 S N 3.082 118.912 115.700 0.217 0.000 2.537 278 S HA -0.115 4.355 4.470 0.000 0.000 0.240 278 S C 1.278 176.024 174.600 0.243 0.000 0.981 278 S CA 0.729 59.105 58.200 0.293 0.000 0.948 278 S CB -0.172 63.123 63.200 0.158 0.000 0.759 278 S HN 0.686 nan 8.310 nan 0.000 0.531 279 D N 0.766 121.312 120.400 0.242 0.000 2.398 279 D HA 0.113 4.753 4.640 0.000 0.000 0.210 279 D C -0.355 176.081 176.300 0.226 0.000 1.094 279 D CA 0.215 54.330 54.000 0.190 0.000 0.839 279 D CB 0.388 41.269 40.800 0.135 0.000 0.963 279 D HN 0.254 nan 8.370 nan 0.000 0.506 280 D N -0.788 119.838 120.400 0.378 0.000 2.592 280 D HA 0.270 4.910 4.640 0.000 0.000 0.263 280 D C -0.470 176.174 176.300 0.573 0.000 1.132 280 D CA -0.401 53.818 54.000 0.366 0.000 0.996 280 D CB 1.597 42.555 40.800 0.264 0.000 1.442 280 D HN -0.080 nan 8.370 nan 0.000 0.486 281 C N 0.392 119.907 119.300 0.358 0.000 2.399 281 C HA 0.717 5.177 4.460 0.000 0.000 0.348 281 C C -0.525 174.653 174.990 0.313 0.000 1.183 281 C CA -0.425 58.874 59.018 0.467 0.000 2.023 281 C CB 0.087 27.960 27.740 0.222 0.000 2.361 281 C HN 0.389 nan 8.230 nan 0.000 0.521 282 F N 0.322 120.443 119.950 0.285 0.000 2.620 282 F HA 0.711 5.238 4.527 0.000 0.000 0.320 282 F C -0.291 175.653 175.800 0.239 0.000 1.069 282 F CA -0.927 57.194 58.000 0.201 0.000 0.953 282 F CB 1.510 40.565 39.000 0.091 0.000 1.322 282 F HN 0.167 nan 8.300 nan 0.000 0.479 283 V N 3.146 123.273 119.914 0.355 0.000 2.524 283 V HA 0.312 4.432 4.120 0.000 0.000 0.297 283 V C -1.338 175.030 176.094 0.457 0.000 1.035 283 V CA -0.617 61.877 62.300 0.323 0.000 0.867 283 V CB 1.805 33.672 31.823 0.073 0.000 1.004 283 V HN 0.473 nan 8.190 nan 0.000 0.426 284 L N 4.551 126.092 121.223 0.530 0.000 2.302 284 L HA 0.501 4.841 4.340 0.000 0.000 0.285 284 L C 0.113 177.288 176.870 0.508 0.000 1.090 284 L CA 0.045 55.204 54.840 0.531 0.000 0.866 284 L CB 0.419 42.872 42.059 0.657 0.000 1.244 284 L HN 0.642 nan 8.230 nan 0.000 0.435 285 D N 3.740 124.426 120.400 0.477 0.000 2.358 285 D HA 0.036 4.676 4.640 0.000 0.000 0.258 285 D C 0.403 176.854 176.300 0.252 0.000 1.223 285 D CA 0.582 54.800 54.000 0.364 0.000 0.886 285 D CB 0.432 41.451 40.800 0.365 0.000 1.120 285 D HN 0.712 nan 8.370 nan 0.000 0.482 286 N N 2.173 120.938 118.700 0.108 0.000 2.193 286 N HA 0.043 4.783 4.740 0.000 0.000 0.236 286 N C 1.371 176.806 175.510 -0.126 0.000 1.347 286 N CA -0.072 53.021 53.050 0.072 0.000 0.812 286 N CB 0.299 38.908 38.487 0.203 0.000 1.297 286 N HN 0.422 nan 8.380 nan 0.000 0.499 287 G N 1.641 110.171 108.800 -0.450 0.000 2.503 287 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 287 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 287 G C 1.366 176.010 174.900 -0.426 0.000 1.131 287 G CA 0.653 45.289 45.100 -0.773 0.000 0.756 287 G HN 0.240 nan 8.290 nan 0.000 0.572 288 L N 1.245 122.374 121.223 -0.156 0.000 1.963 288 L HA -0.142 4.198 4.340 0.000 0.000 0.220 288 L C 2.305 179.221 176.870 0.078 0.000 1.076 288 L CA 1.887 56.849 54.840 0.202 0.000 0.772 288 L CB -0.839 41.360 42.059 0.234 0.000 0.892 288 L HN 0.503 nan 8.230 nan 0.000 0.435 289 C N -1.106 118.218 119.300 0.040 0.000 2.541 289 C HA 0.775 5.235 4.460 0.000 0.000 0.405 289 C C 0.975 175.973 174.990 0.013 0.000 1.345 289 C CA -0.243 58.796 59.018 0.035 0.000 1.677 289 C CB -1.128 26.640 27.740 0.047 0.000 2.361 289 C HN 0.849 nan 8.230 nan 0.000 0.583 290 G N 1.023 109.806 108.800 -0.028 0.000 1.742 290 G HA2 0.436 4.396 3.960 0.000 0.000 0.185 290 G HA3 0.436 4.396 3.960 0.000 0.000 0.185 290 G C -0.136 174.690 174.900 -0.123 0.000 1.174 290 G CA 0.268 45.337 45.100 -0.051 0.000 1.276 290 G HN 1.060 nan 8.290 nan 0.000 0.424 291 K N -0.197 120.100 120.400 -0.171 0.000 2.185 291 K HA 0.899 5.219 4.320 0.000 0.000 0.240 291 K C -0.567 175.799 176.600 -0.391 0.000 0.983 291 K CA -0.295 55.798 56.287 -0.322 0.000 0.873 291 K CB 1.550 33.763 32.500 -0.479 0.000 1.118 291 K HN 0.910 nan 8.250 nan 0.000 0.441 292 I N 2.341 122.676 120.570 -0.392 0.000 2.439 292 I HA 0.371 4.541 4.170 0.000 0.000 0.285 292 I C -1.226 174.776 176.117 -0.191 0.000 1.021 292 I CA -0.942 60.239 61.300 -0.197 0.000 1.091 292 I CB 1.236 39.186 38.000 -0.083 0.000 1.242 292 I HN 0.718 nan 8.210 nan 0.000 0.439 293 Y N 6.325 126.744 120.300 0.197 0.000 2.354 293 Y HA 0.558 5.108 4.550 0.000 0.000 0.322 293 Y C 0.252 176.276 175.900 0.206 0.000 1.253 293 Y CA -0.782 57.442 58.100 0.207 0.000 1.272 293 Y CB 1.142 39.806 38.460 0.341 0.000 1.255 293 Y HN 0.279 nan 8.280 nan 0.000 0.500 294 I N 1.724 122.483 120.570 0.315 0.000 2.476 294 I HA 0.096 4.266 4.170 0.000 0.000 0.281 294 I C -1.413 174.860 176.117 0.259 0.000 1.040 294 I CA -0.475 60.976 61.300 0.252 0.000 1.094 294 I CB 1.083 39.158 38.000 0.125 0.000 1.219 294 I HN 0.683 nan 8.210 nan 0.000 0.450 295 W N 7.983 129.345 121.300 0.103 0.000 2.338 295 W HA 0.564 5.224 4.660 0.000 0.000 0.307 295 W C -0.159 176.428 176.519 0.113 0.000 1.167 295 W CA -0.440 56.914 57.345 0.015 0.000 1.208 295 W CB 1.020 30.494 29.460 0.023 0.000 1.228 295 W HN 0.444 nan 8.180 nan 0.000 0.499 296 K N 4.464 124.822 120.400 -0.070 0.000 2.307 296 K HA 0.645 4.965 4.320 0.000 0.000 0.263 296 K C -0.038 176.200 176.600 -0.604 0.000 0.973 296 K CA -0.257 55.960 56.287 -0.117 0.000 0.846 296 K CB 1.018 33.454 32.500 -0.107 0.000 1.100 296 K HN 0.833 nan 8.250 nan 0.000 0.438 297 G N 0.887 109.516 108.800 -0.285 0.000 2.507 297 G HA2 0.367 4.327 3.960 0.000 0.000 0.271 297 G HA3 0.367 4.327 3.960 0.000 0.000 0.271 297 G C 0.794 175.601 174.900 -0.155 0.000 1.189 297 G CA -0.508 44.403 45.100 -0.315 0.000 0.859 297 G HN 0.785 nan 8.290 nan 0.000 0.542 298 R N 0.906 121.328 120.500 -0.130 0.000 2.103 298 R HA -0.042 4.298 4.340 0.000 0.000 0.242 298 R C 2.575 178.860 176.300 -0.025 0.000 1.142 298 R CA 1.967 58.020 56.100 -0.078 0.000 0.960 298 R CB -0.311 29.956 30.300 -0.054 0.000 0.858 298 R HN 0.513 nan 8.270 nan 0.000 0.439 299 K N 1.022 121.431 120.400 0.015 0.000 2.404 299 K HA 0.418 4.738 4.320 0.000 0.000 0.194 299 K C 0.755 177.387 176.600 0.052 0.000 1.023 299 K CA 0.617 56.925 56.287 0.034 0.000 1.094 299 K CB -0.044 32.485 32.500 0.047 0.000 0.841 299 K HN 0.375 nan 8.250 nan 0.000 0.523 300 A N 2.745 125.607 122.820 0.070 0.000 2.498 300 A HA 0.362 4.682 4.320 0.000 0.000 0.239 300 A C 0.653 178.265 177.584 0.048 0.000 1.068 300 A CA -0.063 52.028 52.037 0.091 0.000 0.766 300 A CB -0.083 19.000 19.000 0.137 0.000 1.003 300 A HN 0.755 nan 8.150 nan 0.000 0.497 301 N N 0.984 119.710 118.700 0.043 0.000 2.374 301 N HA 0.056 4.796 4.740 0.000 0.000 0.284 301 N C 0.529 176.049 175.510 0.016 0.000 1.280 301 N CA 0.326 53.390 53.050 0.024 0.000 0.963 301 N CB 0.459 38.959 38.487 0.021 0.000 1.141 301 N HN 0.668 nan 8.380 nan 0.000 0.565 302 E N -0.439 119.765 120.200 0.006 0.000 2.190 302 E HA 0.018 4.368 4.350 0.000 0.000 0.191 302 E C 1.348 177.946 176.600 -0.003 0.000 0.978 302 E CA 0.705 57.105 56.400 -0.000 0.000 0.839 302 E CB 0.069 29.765 29.700 -0.006 0.000 0.787 302 E HN 0.411 nan 8.360 nan 0.000 0.473 303 K N 0.669 121.067 120.400 -0.003 0.000 2.113 303 K HA -0.195 4.125 4.320 0.000 0.000 0.208 303 K C 1.974 178.569 176.600 -0.009 0.000 1.047 303 K CA 1.452 57.733 56.287 -0.009 0.000 0.928 303 K CB -0.132 32.363 32.500 -0.007 0.000 0.716 303 K HN 0.305 nan 8.250 nan 0.000 0.446 304 E N -0.014 120.188 120.200 0.003 0.000 2.072 304 E HA -0.182 4.168 4.350 0.000 0.000 0.191 304 E C 2.502 179.108 176.600 0.011 0.000 0.985 304 E CA 1.689 58.095 56.400 0.010 0.000 0.801 304 E CB 0.008 29.732 29.700 0.039 0.000 0.750 304 E HN 0.334 nan 8.360 nan 0.000 0.452 305 R N 1.035 121.542 120.500 0.012 0.000 2.062 305 R HA -0.141 4.199 4.340 0.000 0.000 0.231 305 R C 1.979 178.271 176.300 -0.013 0.000 1.136 305 R CA 1.884 57.988 56.100 0.006 0.000 0.948 305 R CB -1.392 28.907 30.300 -0.001 0.000 0.845 305 R HN 0.241 nan 8.270 nan 0.000 0.430 306 Q N -0.481 119.307 119.800 -0.020 0.000 2.029 306 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 306 Q C 2.432 178.406 176.000 -0.043 0.000 0.999 306 Q CA 2.348 58.132 55.803 -0.031 0.000 0.857 306 Q CB -0.400 28.320 28.738 -0.031 0.000 0.926 306 Q HN 0.647 nan 8.270 nan 0.000 0.415 307 A N 0.412 123.206 122.820 -0.044 0.000 1.933 307 A HA -0.102 4.219 4.320 0.000 0.000 0.218 307 A C 2.243 179.775 177.584 -0.086 0.000 1.175 307 A CA 1.661 53.661 52.037 -0.063 0.000 0.628 307 A CB -0.918 18.049 19.000 -0.055 0.000 0.814 307 A HN 0.571 nan 8.150 nan 0.000 0.444 308 A N -0.446 122.335 122.820 -0.065 0.000 1.978 308 A HA -0.043 4.277 4.320 0.000 0.000 0.220 308 A C 2.138 179.654 177.584 -0.114 0.000 1.170 308 A CA 1.487 53.473 52.037 -0.084 0.000 0.636 308 A CB -0.515 18.481 19.000 -0.007 0.000 0.810 308 A HN 0.487 nan 8.150 nan 0.000 0.448 309 L N -1.209 119.965 121.223 -0.082 0.000 2.072 309 L HA -0.195 4.145 4.340 0.000 0.000 0.205 309 L C 2.811 179.611 176.870 -0.115 0.000 1.079 309 L CA 1.331 56.121 54.840 -0.083 0.000 0.752 309 L CB -0.451 41.576 42.059 -0.054 0.000 0.906 309 L HN 0.445 nan 8.230 nan 0.000 0.436 310 Q N -0.858 118.875 119.800 -0.111 0.000 2.291 310 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 310 Q C 2.207 178.105 176.000 -0.170 0.000 0.976 310 Q CA 1.051 56.786 55.803 -0.113 0.000 0.875 310 Q CB 0.077 28.761 28.738 -0.090 0.000 0.927 310 Q HN 0.365 nan 8.270 nan 0.000 0.450 311 V N 0.117 119.872 119.914 -0.264 0.000 2.649 311 V HA -0.107 4.013 4.120 0.000 0.000 0.248 311 V C 2.073 177.735 176.094 -0.720 0.000 1.054 311 V CA 1.293 63.311 62.300 -0.470 0.000 1.073 311 V CB -0.326 31.172 31.823 -0.543 0.000 0.699 311 V HN 0.324 nan 8.190 nan 0.000 0.463 312 A N -0.328 122.201 122.820 -0.485 0.000 1.933 312 A HA -0.185 4.135 4.320 0.000 0.000 0.218 312 A C 2.163 179.659 177.584 -0.146 0.000 1.175 312 A CA 1.553 53.382 52.037 -0.346 0.000 0.628 312 A CB -0.320 18.580 19.000 -0.166 0.000 0.814 312 A HN 0.494 nan 8.150 nan 0.000 0.444 313 E N -0.327 119.803 120.200 -0.118 0.000 2.012 313 E HA -0.161 4.189 4.350 0.000 0.000 0.197 313 E C 2.264 178.878 176.600 0.024 0.000 1.007 313 E CA 1.373 57.754 56.400 -0.031 0.000 0.816 313 E CB -1.132 28.541 29.700 -0.044 0.000 0.762 313 E HN 0.526 nan 8.360 nan 0.000 0.451 314 G N 0.523 109.316 108.800 -0.011 0.000 2.485 314 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 314 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 314 G C 1.352 176.396 174.900 0.239 0.000 1.115 314 G CA 0.624 45.766 45.100 0.069 0.000 0.751 314 G HN 0.098 nan 8.290 nan 0.000 0.567 315 F N 0.571 120.529 119.950 0.013 0.000 2.128 315 F HA 0.200 4.727 4.527 0.000 0.000 0.295 315 F C 2.665 178.619 175.800 0.257 0.000 1.100 315 F CA -0.230 57.827 58.000 0.096 0.000 1.260 315 F CB -0.723 38.326 39.000 0.082 0.000 1.009 315 F HN 0.084 nan 8.300 nan 0.000 0.476 316 I N -1.028 119.827 120.570 0.475 0.000 2.353 316 I HA -0.275 3.895 4.170 0.000 0.000 0.248 316 I C 2.652 178.875 176.117 0.178 0.000 1.119 316 I CA 1.312 62.897 61.300 0.474 0.000 1.417 316 I CB -0.473 37.694 38.000 0.279 0.000 1.078 316 I HN 0.132 nan 8.210 nan 0.000 0.421 317 S N 1.271 117.044 115.700 0.122 0.000 2.344 317 S HA -0.285 4.185 4.470 0.000 0.000 0.217 317 S C 2.295 176.902 174.600 0.013 0.000 1.033 317 S CA 1.879 60.111 58.200 0.055 0.000 1.017 317 S CB -0.296 62.932 63.200 0.046 0.000 0.941 317 S HN 0.386 nan 8.310 nan 0.000 0.430 318 R N -0.452 120.061 120.500 0.020 0.000 2.081 318 R HA 0.034 4.374 4.340 0.000 0.000 0.235 318 R C 1.818 178.056 176.300 -0.105 0.000 1.131 318 R CA 1.771 57.860 56.100 -0.020 0.000 0.960 318 R CB -0.305 30.004 30.300 0.016 0.000 0.856 318 R HN 0.406 nan 8.270 nan 0.000 0.436 319 M N 1.303 120.772 119.600 -0.218 0.000 2.618 319 M HA 0.079 4.559 4.480 0.000 0.000 0.240 319 M C -0.345 175.690 176.300 -0.441 0.000 1.123 319 M CA 0.696 55.726 55.300 -0.450 0.000 1.060 319 M CB 0.077 32.111 32.600 -0.943 0.000 1.535 319 M HN 0.125 nan 8.290 nan 0.000 0.507 320 Q N -1.350 118.312 119.800 -0.229 0.000 2.439 320 Q HA -0.232 4.108 4.340 0.000 0.000 0.325 320 Q C -0.959 174.985 176.000 -0.093 0.000 1.372 320 Q CA 0.619 56.356 55.803 -0.111 0.000 0.909 320 Q CB -2.562 26.128 28.738 -0.081 0.000 1.167 320 Q HN 0.504 nan 8.270 nan 0.000 0.418 321 Y N -0.003 120.312 120.300 0.025 0.000 2.357 321 Y HA 0.321 4.871 4.550 0.000 0.000 0.340 321 Y C 1.333 177.245 175.900 0.019 0.000 1.260 321 Y CA -0.437 57.678 58.100 0.025 0.000 1.425 321 Y CB 0.569 39.051 38.460 0.036 0.000 1.326 321 Y HN 0.455 nan 8.280 nan 0.000 0.580 322 A N 3.758 126.720 122.820 0.237 0.000 2.609 322 A HA -0.057 4.263 4.320 0.000 0.000 0.232 322 A C -1.562 176.081 177.584 0.097 0.000 1.041 322 A CA -0.877 51.232 52.037 0.121 0.000 0.753 322 A CB -0.439 18.614 19.000 0.087 0.000 0.966 322 A HN 0.624 nan 8.150 nan 0.000 0.510 323 P HA -0.152 nan 4.420 nan 0.000 0.215 323 P C 0.547 177.866 177.300 0.033 0.000 1.157 323 P CA 1.745 64.873 63.100 0.047 0.000 0.863 323 P CB -0.365 31.355 31.700 0.032 0.000 0.787 324 N N -1.384 117.330 118.700 0.023 0.000 2.485 324 N HA -0.008 4.732 4.740 0.000 0.000 0.199 324 N C -0.103 175.404 175.510 -0.005 0.000 1.236 324 N CA 0.180 53.235 53.050 0.008 0.000 0.852 324 N CB -1.165 37.327 38.487 0.008 0.000 1.018 324 N HN -0.091 nan 8.380 nan 0.000 0.457 325 T N 1.398 115.950 114.554 -0.004 0.000 2.888 325 T HA 0.003 4.353 4.350 0.000 0.000 0.301 325 T C 0.106 174.770 174.700 -0.060 0.000 1.001 325 T CA 0.017 62.090 62.100 -0.045 0.000 1.147 325 T CB 0.457 69.286 68.868 -0.066 0.000 0.931 325 T HN 0.306 nan 8.240 nan 0.000 0.541 326 Q N 1.493 121.238 119.800 -0.091 0.000 2.241 326 Q HA 0.519 4.859 4.340 0.000 0.000 0.254 326 Q C -0.482 175.432 176.000 -0.143 0.000 0.917 326 Q CA -0.663 55.084 55.803 -0.095 0.000 0.919 326 Q CB 1.967 30.655 28.738 -0.084 0.000 1.237 326 Q HN 0.407 nan 8.270 nan 0.000 0.434 327 V N 3.125 122.978 119.914 -0.103 0.000 2.217 327 V HA 0.102 4.222 4.120 0.000 0.000 0.264 327 V C -0.507 175.547 176.094 -0.067 0.000 1.107 327 V CA -0.255 61.985 62.300 -0.099 0.000 0.913 327 V CB 0.637 32.424 31.823 -0.060 0.000 1.153 327 V HN 0.757 nan 8.190 nan 0.000 0.469 328 E N 5.567 125.710 120.200 -0.096 0.000 2.166 328 E HA 0.207 4.557 4.350 0.000 0.000 0.279 328 E C -0.247 176.399 176.600 0.077 0.000 1.095 328 E CA -0.390 56.010 56.400 0.001 0.000 0.888 328 E CB 0.607 30.334 29.700 0.046 0.000 1.041 328 E HN 0.689 nan 8.360 nan 0.000 0.414 329 I N 6.185 126.776 120.570 0.035 0.000 2.471 329 I HA 0.057 4.227 4.170 0.000 0.000 0.286 329 I C -0.088 176.018 176.117 -0.018 0.000 1.079 329 I CA -0.063 61.251 61.300 0.023 0.000 1.398 329 I CB 0.373 38.368 38.000 -0.007 0.000 1.403 329 I HN 0.441 nan 8.210 nan 0.000 0.530 330 L N 9.279 130.460 121.223 -0.070 0.000 2.349 330 L HA 0.482 4.822 4.340 0.000 0.000 0.278 330 L C -2.285 174.395 176.870 -0.317 0.000 0.996 330 L CA -1.689 53.029 54.840 -0.203 0.000 0.825 330 L CB 1.976 43.820 42.059 -0.358 0.000 1.243 330 L HN 0.369 nan 8.230 nan 0.000 0.412 331 P HA 0.111 nan 4.420 nan 0.000 0.279 331 P C -1.210 175.763 177.300 -0.546 0.000 1.252 331 P CA -0.696 62.167 63.100 -0.395 0.000 0.811 331 P CB 0.932 32.486 31.700 -0.243 0.000 1.035 332 Q N 0.087 119.466 119.800 -0.702 0.000 2.337 332 Q HA 0.294 4.634 4.340 0.000 0.000 0.270 332 Q C 1.107 176.959 176.000 -0.247 0.000 1.002 332 Q CA 1.323 56.741 55.803 -0.643 0.000 0.888 332 Q CB -0.240 28.087 28.738 -0.686 0.000 1.222 332 Q HN 0.857 nan 8.270 nan 0.000 0.400 333 G N 3.893 112.655 108.800 -0.063 0.000 2.579 333 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 333 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 333 G C 0.324 175.192 174.900 -0.053 0.000 1.201 333 G CA 0.103 45.203 45.100 -0.001 0.000 0.710 333 G HN 0.648 nan 8.290 nan 0.000 0.516 334 R N 1.792 122.216 120.500 -0.127 0.000 4.141 334 R HA 0.392 4.732 4.340 0.000 0.000 0.281 334 R C -0.611 175.572 176.300 -0.195 0.000 1.608 334 R CA -0.106 55.911 56.100 -0.139 0.000 1.426 334 R CB 0.237 30.461 30.300 -0.126 0.000 1.432 334 R HN 0.444 nan 8.270 nan 0.000 0.708 335 E N 0.931 120.989 120.200 -0.236 0.000 2.266 335 E HA 0.069 4.419 4.350 0.000 0.000 0.277 335 E C -0.114 176.328 176.600 -0.263 0.000 1.018 335 E CA -0.328 55.871 56.400 -0.334 0.000 0.840 335 E CB 1.294 30.683 29.700 -0.518 0.000 1.082 335 E HN 0.179 nan 8.360 nan 0.000 0.395 336 S N 2.860 118.448 115.700 -0.188 0.000 2.549 336 S HA 0.143 4.613 4.470 0.000 0.000 0.279 336 S C -1.690 172.854 174.600 -0.093 0.000 1.321 336 S CA -1.199 56.945 58.200 -0.094 0.000 1.054 336 S CB 0.826 64.023 63.200 -0.005 0.000 0.899 336 S HN 0.268 nan 8.310 nan 0.000 0.497 337 P HA -0.141 nan 4.420 nan 0.000 0.221 337 P C 1.158 178.436 177.300 -0.038 0.000 1.141 337 P CA 0.551 63.608 63.100 -0.072 0.000 0.794 337 P CB -0.023 31.653 31.700 -0.039 0.000 0.764 338 I N -1.538 119.030 120.570 -0.004 0.000 2.429 338 I HA -0.059 4.111 4.170 0.000 0.000 0.247 338 I C 2.058 178.152 176.117 -0.038 0.000 1.099 338 I CA 0.274 61.587 61.300 0.022 0.000 1.422 338 I CB -1.272 36.795 38.000 0.112 0.000 1.112 338 I HN -0.209 nan 8.210 nan 0.000 0.430 339 F N 2.851 122.616 119.950 -0.309 0.000 2.147 339 F HA -0.225 4.302 4.527 0.000 0.000 0.301 339 F C 1.319 177.081 175.800 -0.063 0.000 1.084 339 F CA 1.416 59.169 58.000 -0.412 0.000 1.268 339 F CB -0.546 38.172 39.000 -0.469 0.000 1.009 339 F HN 0.005 nan 8.300 nan 0.000 0.486 340 K N 2.529 122.830 120.400 -0.164 0.000 2.054 340 K HA -0.006 4.314 4.320 0.000 0.000 0.242 340 K C -0.073 176.601 176.600 0.122 0.000 1.157 340 K CA 0.183 56.444 56.287 -0.043 0.000 1.079 340 K CB -0.729 31.680 32.500 -0.151 0.000 1.331 340 K HN 0.554 nan 8.250 nan 0.000 0.317 341 Q N 1.362 121.313 119.800 0.251 0.000 2.318 341 Q HA 0.255 4.595 4.340 0.000 0.000 0.371 341 Q C -1.042 175.029 176.000 0.119 0.000 0.896 341 Q CA -0.506 55.362 55.803 0.107 0.000 1.134 341 Q CB 0.153 28.889 28.738 -0.003 0.000 1.329 341 Q HN 0.146 nan 8.270 nan 0.000 0.413 342 F N -0.386 119.610 119.950 0.077 0.000 2.538 342 F HA 0.387 4.914 4.527 0.000 0.000 0.325 342 F C 0.970 176.867 175.800 0.161 0.000 1.066 342 F CA -1.698 56.402 58.000 0.166 0.000 0.946 342 F CB 0.815 39.954 39.000 0.232 0.000 1.199 342 F HN 0.052 nan 8.300 nan 0.000 0.473 343 F N 1.497 121.533 119.950 0.145 0.000 2.034 343 F HA -0.211 4.316 4.527 0.000 0.000 0.298 343 F C 1.274 177.124 175.800 0.082 0.000 1.193 343 F CA 1.684 59.722 58.000 0.064 0.000 1.208 343 F CB -0.399 38.625 39.000 0.041 0.000 0.945 343 F HN 0.109 nan 8.300 nan 0.000 0.521 344 K N 0.865 121.269 120.400 0.006 0.000 2.297 344 K HA 0.356 4.677 4.320 0.000 0.000 0.286 344 K C -0.399 176.217 176.600 0.027 0.000 1.053 344 K CA 0.273 56.476 56.287 -0.141 0.000 0.940 344 K CB -0.296 32.173 32.500 -0.052 0.000 1.019 344 K HN 0.478 nan 8.250 nan 0.000 0.475 345 D N 3.265 123.664 120.400 -0.001 0.000 2.793 345 D HA -0.112 4.528 4.640 0.000 0.000 0.230 345 D C 0.231 176.646 176.300 0.192 0.000 1.139 345 D CA 0.405 54.458 54.000 0.088 0.000 0.838 345 D CB -0.021 40.802 40.800 0.038 0.000 1.149 345 D HN 0.520 nan 8.370 nan 0.000 0.526 346 W N 0.000 121.300 121.300 -0.000 0.000 2.388 346 W HA 0.000 4.660 4.660 0.000 0.000 0.303 346 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 346 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 346 W HN 0.000 nan 8.180 nan 0.000 0.535