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 1mki_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKELIXXXX XXXNPALQLH DWVEYYRPFA ANGQSAXXXX XXXXXNDSQL DATA SEQUENCE GICVLEPDGT XIHAGDWNVS FTXQXISKVI SFIAACXSRG IPYVLDRVDV DATA SEQUENCE EPTGDAFNSI IRLEINKPGK PFNPXINAGA LTIASILPGE SAYEKLEFLY DATA SEQUENCE SVXETLIGKR PRIHEEVFRS EWETAHRNRA LAYYLKETNF LEAEVEETLE DATA SEQUENCE VYLKQCAXES TTEDIALIGL ILAHDGYHPI RHEQVIPKDV AKLAKALXLT DATA SEQUENCE CGXYNASGKY AAFVGVPAKS GVSGGIXALV PPSARREQPF QSGCGIGIYG DATA SEQUENCE PAIDEYGNSL TGGXLLKHXA QEWELSIF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.033 0.000 1.274 0 A CA 0.000 52.068 52.037 0.052 0.000 0.836 0 A CB 0.000 19.044 19.000 0.073 0.000 0.831 3 E N 4.220 124.343 120.200 -0.127 0.000 2.432 3 E HA 0.345 4.722 4.350 0.045 0.000 0.279 3 E C -1.233 175.357 176.600 -0.016 0.000 1.099 3 E CA -1.086 55.287 56.400 -0.046 0.000 0.859 3 E CB 1.170 30.869 29.700 -0.002 0.000 1.402 3 E HN 0.298 nan 8.360 nan 0.000 0.451 4 L N 0.861 122.089 121.223 0.009 0.000 2.416 4 L HA 0.697 5.064 4.340 0.045 0.000 0.263 4 L C 0.363 177.258 176.870 0.042 0.000 1.065 4 L CA -0.933 53.919 54.840 0.021 0.000 0.798 4 L CB 0.897 42.967 42.059 0.018 0.000 1.267 4 L HN 0.653 nan 8.230 nan 0.000 0.467 14 P HA -0.176 nan 4.420 nan 0.000 0.217 14 P C 1.146 178.491 177.300 0.075 0.000 1.158 14 P CA 2.722 65.863 63.100 0.068 0.000 0.887 14 P CB -0.079 31.516 31.700 -0.175 0.000 0.792 15 A N -0.837 121.974 122.820 -0.015 0.000 1.883 15 A HA -0.193 4.154 4.320 0.045 0.000 0.217 15 A C 2.247 179.808 177.584 -0.038 0.000 1.186 15 A CA 1.722 53.736 52.037 -0.038 0.000 0.624 15 A CB -1.672 17.271 19.000 -0.096 0.000 0.822 15 A HN 0.114 nan 8.150 nan 0.000 0.444 16 L N -1.024 120.163 121.223 -0.060 0.000 2.046 16 L HA -0.248 4.119 4.340 0.045 0.000 0.208 16 L C 2.906 179.695 176.870 -0.135 0.000 1.077 16 L CA 1.596 56.402 54.840 -0.058 0.000 0.747 16 L CB -0.799 41.223 42.059 -0.061 0.000 0.896 16 L HN 0.481 nan 8.230 nan 0.000 0.432 17 Q N 0.106 119.737 119.800 -0.282 0.000 2.061 17 Q HA -0.198 4.170 4.340 0.045 0.000 0.204 17 Q C 2.425 177.786 176.000 -1.066 0.000 0.984 17 Q CA 1.394 56.715 55.803 -0.803 0.000 0.846 17 Q CB -0.212 27.954 28.738 -0.953 0.000 0.902 17 Q HN 0.511 nan 8.270 nan 0.000 0.421 18 L N -0.288 120.632 121.223 -0.504 0.000 2.042 18 L HA -0.253 4.114 4.340 0.045 0.000 0.210 18 L C 2.510 179.355 176.870 -0.042 0.000 1.076 18 L CA 1.552 56.301 54.840 -0.152 0.000 0.749 18 L CB -0.602 41.511 42.059 0.090 0.000 0.893 18 L HN 0.371 nan 8.230 nan 0.000 0.432 19 H N 0.470 119.483 119.070 -0.095 0.000 2.290 19 H HA -0.212 4.371 4.556 0.045 0.000 0.298 19 H C 1.873 177.201 175.328 -0.000 0.000 1.087 19 H CA 2.268 58.307 56.048 -0.014 0.000 1.291 19 H CB -0.030 29.717 29.762 -0.024 0.000 1.369 19 H HN 0.233 nan 8.280 nan 0.000 0.492 20 D N -0.365 119.967 120.400 -0.113 0.000 2.144 20 D HA -0.171 4.496 4.640 0.045 0.000 0.199 20 D C 1.946 178.279 176.300 0.055 0.000 0.984 20 D CA 0.934 54.891 54.000 -0.072 0.000 0.834 20 D CB -0.455 40.325 40.800 -0.033 0.000 0.955 20 D HN 0.532 nan 8.370 nan 0.000 0.465 21 W N 0.971 122.233 121.300 -0.062 0.000 2.381 21 W HA -0.016 4.671 4.660 0.045 0.000 0.301 21 W C 2.354 178.917 176.519 0.073 0.000 1.205 21 W CA -0.021 57.285 57.345 -0.065 0.000 1.285 21 W CB -1.281 28.124 29.460 -0.091 0.000 1.133 21 W HN -0.135 nan 8.180 nan 0.000 0.521 22 V N 0.562 120.623 119.914 0.245 0.000 2.295 22 V HA -0.277 3.870 4.120 0.045 0.000 0.246 22 V C 2.252 178.409 176.094 0.105 0.000 1.049 22 V CA 2.271 64.678 62.300 0.177 0.000 1.024 22 V CB -0.820 31.067 31.823 0.106 0.000 0.648 22 V HN -0.045 nan 8.190 nan 0.000 0.447 23 E N -0.829 119.365 120.200 -0.009 0.000 2.110 23 E HA -0.226 4.151 4.350 0.045 0.000 0.193 23 E C 1.948 178.570 176.600 0.036 0.000 0.988 23 E CA 1.468 57.853 56.400 -0.025 0.000 0.804 23 E CB -0.434 29.197 29.700 -0.115 0.000 0.745 23 E HN 0.747 nan 8.360 nan 0.000 0.458 24 Y N -0.981 119.276 120.300 -0.071 0.000 2.200 24 Y HA -0.234 4.343 4.550 0.045 0.000 0.290 24 Y C 1.535 177.344 175.900 -0.152 0.000 1.137 24 Y CA 1.579 59.580 58.100 -0.165 0.000 1.163 24 Y CB -0.175 38.072 38.460 -0.355 0.000 0.988 24 Y HN 0.093 nan 8.280 nan 0.000 0.518 25 Y N -0.197 120.194 120.300 0.152 0.000 2.420 25 Y HA -0.005 4.572 4.550 0.045 0.000 0.292 25 Y C 2.615 178.605 175.900 0.151 0.000 1.119 25 Y CA 1.003 59.157 58.100 0.089 0.000 1.229 25 Y CB -0.606 37.852 38.460 -0.003 0.000 1.026 25 Y HN 0.016 nan 8.280 nan 0.000 0.554 26 R N 0.591 121.213 120.500 0.203 0.000 2.133 26 R HA -0.233 4.134 4.340 0.045 0.000 0.245 26 R C -0.813 175.550 176.300 0.104 0.000 1.137 26 R CA 2.462 58.636 56.100 0.123 0.000 0.947 26 R CB -1.390 28.948 30.300 0.064 0.000 0.865 26 R HN 0.210 nan 8.270 nan 0.000 0.437 27 P HA -0.151 nan 4.420 nan 0.000 0.217 27 P C 0.650 177.910 177.300 -0.067 0.000 1.148 27 P CA 1.316 64.381 63.100 -0.058 0.000 0.828 27 P CB -0.153 31.433 31.700 -0.191 0.000 0.783 28 F N -0.304 119.615 119.950 -0.051 0.000 2.529 28 F HA -0.090 4.464 4.527 0.045 0.000 0.297 28 F C 2.251 178.045 175.800 -0.011 0.000 1.114 28 F CA 0.796 58.786 58.000 -0.017 0.000 1.467 28 F CB -1.325 37.701 39.000 0.042 0.000 1.096 28 F HN -0.078 nan 8.300 nan 0.000 0.586 29 A N 0.262 123.157 122.820 0.125 0.000 2.024 29 A HA -0.125 4.222 4.320 0.045 0.000 0.220 29 A C 2.473 180.070 177.584 0.022 0.000 1.164 29 A CA 1.506 53.577 52.037 0.056 0.000 0.643 29 A CB -1.088 17.922 19.000 0.017 0.000 0.806 29 A HN 0.308 nan 8.150 nan 0.000 0.451 30 A N 0.243 123.059 122.820 -0.007 0.000 2.076 30 A HA -0.211 4.136 4.320 0.045 0.000 0.220 30 A C 1.691 179.268 177.584 -0.011 0.000 1.160 30 A CA 1.576 53.597 52.037 -0.027 0.000 0.653 30 A CB -0.814 18.147 19.000 -0.064 0.000 0.801 30 A HN 0.778 nan 8.150 nan 0.000 0.455 31 N N -0.959 117.750 118.700 0.015 0.000 2.467 31 N HA 0.155 4.922 4.740 0.045 0.000 0.184 31 N C 0.846 176.378 175.510 0.035 0.000 1.106 31 N CA 0.129 53.197 53.050 0.031 0.000 0.892 31 N CB 0.216 38.748 38.487 0.075 0.000 0.969 31 N HN 0.464 nan 8.380 nan 0.000 0.454 32 G N -0.179 108.640 108.800 0.032 0.000 3.013 32 G HA2 0.591 4.578 3.960 0.045 0.000 0.278 32 G HA3 0.591 4.578 3.960 0.045 0.000 0.278 32 G C -1.108 173.799 174.900 0.012 0.000 1.353 32 G CA -0.347 44.769 45.100 0.027 0.000 1.043 32 G HN -0.005 nan 8.290 nan 0.000 0.523 33 Q N -1.426 118.381 119.800 0.012 0.000 2.495 33 Q HA 0.446 4.813 4.340 0.045 0.000 0.287 33 Q C -0.012 175.992 176.000 0.007 0.000 1.078 33 Q CA -0.838 54.970 55.803 0.008 0.000 0.793 33 Q CB 2.242 30.987 28.738 0.012 0.000 1.459 33 Q HN 0.404 nan 8.270 nan 0.000 0.422 34 S N 0.044 115.748 115.700 0.006 0.000 2.517 34 S HA 0.312 4.810 4.470 0.045 0.000 0.214 34 S C 0.387 175.002 174.600 0.024 0.000 0.991 34 S CA 0.419 58.623 58.200 0.008 0.000 0.906 34 S CB 0.170 63.373 63.200 0.005 0.000 0.789 34 S HN 0.792 nan 8.310 nan 0.000 0.513 46 D N 0.213 120.599 120.400 -0.023 0.000 2.264 46 D HA -0.099 4.568 4.640 0.045 0.000 0.208 46 D C 1.558 177.823 176.300 -0.057 0.000 0.966 46 D CA 1.521 55.493 54.000 -0.047 0.000 0.864 46 D CB 0.066 40.849 40.800 -0.027 0.000 0.933 46 D HN 0.616 nan 8.370 nan 0.000 0.499 47 S N -0.480 115.200 115.700 -0.034 0.000 2.561 47 S HA -0.045 4.452 4.470 0.045 0.000 0.225 47 S C 0.887 175.469 174.600 -0.030 0.000 0.977 47 S CA -0.175 58.011 58.200 -0.023 0.000 0.926 47 S CB -0.298 62.898 63.200 -0.007 0.000 0.769 47 S HN 0.194 nan 8.310 nan 0.000 0.533 48 Q N 0.864 120.628 119.800 -0.060 0.000 2.361 48 Q HA 0.440 4.807 4.340 0.045 0.000 0.276 48 Q C -0.788 175.145 176.000 -0.111 0.000 1.022 48 Q CA 0.397 56.166 55.803 -0.058 0.000 0.898 48 Q CB 0.607 29.312 28.738 -0.056 0.000 1.246 48 Q HN 0.408 nan 8.270 nan 0.000 0.410 49 L N 1.192 122.407 121.223 -0.013 0.000 2.562 49 L HA 0.636 5.003 4.340 0.045 0.000 0.266 49 L C -1.059 175.883 176.870 0.120 0.000 0.949 49 L CA -0.327 54.520 54.840 0.011 0.000 0.879 49 L CB 1.773 43.863 42.059 0.052 0.000 1.278 49 L HN 0.795 nan 8.230 nan 0.000 0.404 50 G N 4.217 113.118 108.800 0.168 0.000 2.660 50 G HA2 0.745 4.732 3.960 0.045 0.000 0.294 50 G HA3 0.745 4.732 3.960 0.045 0.000 0.294 50 G C -2.133 172.933 174.900 0.277 0.000 1.369 50 G CA -0.480 44.786 45.100 0.277 0.000 0.912 50 G HN 0.576 nan 8.290 nan 0.000 0.479 51 I N -0.667 120.098 120.570 0.325 0.000 2.841 51 I HA 0.660 4.857 4.170 0.045 0.000 0.298 51 I C -1.609 174.689 176.117 0.302 0.000 1.304 51 I CA -0.808 60.659 61.300 0.279 0.000 1.019 51 I CB 2.105 40.239 38.000 0.223 0.000 1.282 51 I HN 0.770 nan 8.210 nan 0.000 0.432 52 C N 7.008 126.460 119.300 0.253 0.000 2.608 52 C HA 0.807 5.295 4.460 0.045 0.000 0.325 52 C C -1.340 173.725 174.990 0.124 0.000 1.147 52 C CA -0.194 58.950 59.018 0.210 0.000 1.359 52 C CB 1.062 28.978 27.740 0.294 0.000 1.912 52 C HN 0.552 nan 8.230 nan 0.000 0.466 53 V N 6.337 126.291 119.914 0.067 0.000 2.487 53 V HA 0.628 4.775 4.120 0.045 0.000 0.298 53 V C -0.534 175.559 176.094 -0.002 0.000 1.028 53 V CA -0.484 61.801 62.300 -0.025 0.000 0.860 53 V CB 1.467 33.212 31.823 -0.130 0.000 0.991 53 V HN 0.775 nan 8.190 nan 0.000 0.427 54 L N 4.582 125.798 121.223 -0.012 0.000 2.365 54 L HA 0.676 5.043 4.340 0.045 0.000 0.273 54 L C -0.180 176.726 176.870 0.060 0.000 1.000 54 L CA 0.153 55.016 54.840 0.037 0.000 0.819 54 L CB 1.910 43.991 42.059 0.037 0.000 1.284 54 L HN 0.719 nan 8.230 nan 0.000 0.418 55 E N 4.894 125.160 120.200 0.110 0.000 2.232 55 E HA 0.371 4.748 4.350 0.045 0.000 0.264 55 E C -2.051 174.605 176.600 0.092 0.000 0.973 55 E CA -1.765 54.725 56.400 0.149 0.000 0.849 55 E CB 1.213 31.027 29.700 0.191 0.000 1.198 55 E HN 0.442 nan 8.360 nan 0.000 0.407 56 P HA -0.196 nan 4.420 nan 0.000 0.217 56 P C 0.406 177.700 177.300 -0.009 0.000 1.148 56 P CA 1.352 64.446 63.100 -0.009 0.000 0.828 56 P CB 0.044 31.724 31.700 -0.034 0.000 0.783 57 D N -2.188 118.229 120.400 0.027 0.000 2.325 57 D HA 0.121 4.788 4.640 0.045 0.000 0.234 57 D C 1.391 177.706 176.300 0.024 0.000 1.122 57 D CA 0.326 54.343 54.000 0.029 0.000 0.850 57 D CB -0.985 39.832 40.800 0.029 0.000 0.921 57 D HN 0.221 nan 8.370 nan 0.000 0.513 58 G N -0.531 108.282 108.800 0.022 0.000 2.205 58 G HA2 -0.317 3.670 3.960 0.045 0.000 0.261 58 G HA3 -0.317 3.670 3.960 0.045 0.000 0.261 58 G C 0.708 175.624 174.900 0.027 0.000 0.980 58 G CA 0.490 45.605 45.100 0.024 0.000 0.632 58 G HN 0.498 nan 8.290 nan 0.000 0.533 62 H N 3.292 122.201 119.070 -0.268 0.000 3.017 62 H HA 1.002 5.585 4.556 0.046 0.000 0.346 62 H C -1.355 173.849 175.328 -0.207 0.000 1.286 62 H CA -0.512 55.339 56.048 -0.329 0.000 1.120 62 H CB 1.615 30.822 29.762 -0.925 0.000 1.860 62 H HN 1.161 nan 8.280 nan 0.000 0.542 63 A N 0.312 123.252 122.820 0.200 0.000 2.606 63 A HA 0.783 5.130 4.320 0.045 0.000 0.293 63 A C 0.655 178.452 177.584 0.355 0.000 1.082 63 A CA -0.124 52.071 52.037 0.264 0.000 0.685 63 A CB 0.738 19.856 19.000 0.196 0.000 1.284 63 A HN 1.967 nan 8.150 nan 0.000 0.408 64 G N 0.517 109.515 108.800 0.329 0.000 2.564 64 G HA2 -0.195 3.792 3.960 0.045 0.000 0.273 64 G HA3 -0.195 3.792 3.960 0.045 0.000 0.273 64 G C -0.277 174.834 174.900 0.352 0.000 1.242 64 G CA 0.368 45.641 45.100 0.289 0.000 0.951 64 G HN 1.023 nan 8.290 nan 0.000 0.564 65 D N 1.914 122.470 120.400 0.261 0.000 2.934 65 D HA 0.094 4.762 4.640 0.045 0.000 0.237 65 D C 1.596 178.030 176.300 0.224 0.000 1.158 65 D CA 0.430 54.552 54.000 0.203 0.000 0.971 65 D CB -0.567 40.359 40.800 0.210 0.000 1.123 65 D HN 0.602 nan 8.370 nan 0.000 0.467 66 W N 0.582 121.948 121.300 0.111 0.000 2.584 66 W HA 0.006 4.693 4.660 0.046 0.000 0.264 66 W C 0.599 177.141 176.519 0.039 0.000 1.264 66 W CA 0.035 57.436 57.345 0.093 0.000 1.306 66 W CB -0.511 28.980 29.460 0.053 0.000 1.110 66 W HN -0.022 nan 8.180 nan 0.000 0.606 67 N N 0.929 118.997 118.700 -1.053 0.000 2.214 67 N HA 0.093 4.860 4.740 0.045 0.000 0.214 67 N C -0.803 174.424 175.510 -0.471 0.000 1.132 67 N CA 0.011 52.424 53.050 -1.062 0.000 0.856 67 N CB 0.180 37.735 38.487 -1.553 0.000 1.020 67 N HN -0.196 nan 8.380 nan 0.000 0.509 68 V N 0.694 120.459 119.914 -0.247 0.000 2.498 68 V HA 0.229 4.376 4.120 0.045 0.000 0.279 68 V C 0.533 176.551 176.094 -0.126 0.000 1.048 68 V CA -0.646 61.579 62.300 -0.124 0.000 0.967 68 V CB 1.150 32.983 31.823 0.018 0.000 0.988 68 V HN 0.163 nan 8.190 nan 0.000 0.473 69 S N 5.112 120.731 115.700 -0.136 0.000 2.548 69 S HA 0.653 5.150 4.470 0.045 0.000 0.277 69 S C -0.673 173.861 174.600 -0.109 0.000 1.315 69 S CA -0.393 57.693 58.200 -0.191 0.000 1.050 69 S CB -0.030 63.073 63.200 -0.162 0.000 0.918 69 S HN 0.576 nan 8.310 nan 0.000 0.497 70 F N 0.644 120.428 119.950 -0.276 0.000 2.662 70 F HA 0.697 5.250 4.527 0.044 0.000 0.312 70 F C 0.137 175.879 175.800 -0.097 0.000 1.113 70 F CA -1.054 56.812 58.000 -0.223 0.000 0.951 70 F CB 0.488 39.182 39.000 -0.509 0.000 1.344 70 F HN 0.516 nan 8.300 nan 0.000 0.462 76 S N 1.803 117.516 115.700 0.021 0.000 2.442 76 S HA -0.114 4.383 4.470 0.045 0.000 0.236 76 S C 1.645 176.274 174.600 0.048 0.000 1.007 76 S CA 1.182 59.393 58.200 0.019 0.000 0.965 76 S CB -0.362 62.832 63.200 -0.010 0.000 0.773 76 S HN 0.409 nan 8.310 nan 0.000 0.504 77 K N 0.712 121.148 120.400 0.060 0.000 2.147 77 K HA 0.023 4.370 4.320 0.045 0.000 0.205 77 K C 1.953 178.644 176.600 0.151 0.000 1.049 77 K CA 1.248 57.606 56.287 0.118 0.000 0.936 77 K CB -0.411 32.169 32.500 0.133 0.000 0.722 77 K HN 0.292 nan 8.250 nan 0.000 0.446 78 V N 1.670 121.650 119.914 0.110 0.000 2.358 78 V HA -0.218 3.929 4.120 0.045 0.000 0.246 78 V C 2.123 178.320 176.094 0.172 0.000 1.047 78 V CA 1.310 63.694 62.300 0.141 0.000 1.035 78 V CB -0.354 31.513 31.823 0.075 0.000 0.658 78 V HN 0.255 nan 8.190 nan 0.000 0.452 79 I N 1.209 121.843 120.570 0.107 0.000 2.202 79 I HA -0.151 4.046 4.170 0.045 0.000 0.242 79 I C 2.762 178.933 176.117 0.089 0.000 1.091 79 I CA 2.038 63.383 61.300 0.074 0.000 1.368 79 I CB -1.625 36.397 38.000 0.037 0.000 1.058 79 I HN 0.523 nan 8.210 nan 0.000 0.410 80 S N 1.371 117.143 115.700 0.119 0.000 2.382 80 S HA -0.222 4.275 4.470 0.045 0.000 0.228 80 S C 2.108 176.817 174.600 0.182 0.000 1.027 80 S CA 0.847 59.129 58.200 0.137 0.000 0.991 80 S CB -1.292 61.999 63.200 0.151 0.000 0.823 80 S HN 0.383 nan 8.310 nan 0.000 0.469 81 F N 2.470 122.472 119.950 0.086 0.000 2.134 81 F HA 0.068 4.622 4.527 0.044 0.000 0.299 81 F C 1.879 177.729 175.800 0.085 0.000 1.097 81 F CA 0.931 58.985 58.000 0.091 0.000 1.264 81 F CB -0.459 38.589 39.000 0.080 0.000 1.001 81 F HN 0.159 nan 8.300 nan 0.000 0.479 82 I N 0.163 120.715 120.570 -0.031 0.000 2.202 82 I HA -0.282 3.915 4.170 0.045 0.000 0.242 82 I C 2.709 178.773 176.117 -0.088 0.000 1.091 82 I CA 1.195 62.422 61.300 -0.122 0.000 1.368 82 I CB -0.925 37.082 38.000 0.012 0.000 1.058 82 I HN 0.237 nan 8.210 nan 0.000 0.410 83 A N 0.750 123.571 122.820 0.001 0.000 1.877 83 A HA -0.203 4.144 4.320 0.045 0.000 0.216 83 A C 2.544 180.247 177.584 0.198 0.000 1.186 83 A CA 1.976 54.079 52.037 0.110 0.000 0.620 83 A CB -0.934 18.127 19.000 0.101 0.000 0.822 83 A HN 0.434 nan 8.150 nan 0.000 0.443 84 A N -0.875 121.990 122.820 0.075 0.000 1.908 84 A HA -0.071 4.276 4.320 0.045 0.000 0.218 84 A C 1.673 179.214 177.584 -0.072 0.000 1.181 84 A CA 1.240 53.286 52.037 0.015 0.000 0.627 84 A CB -1.294 17.730 19.000 0.039 0.000 0.818 84 A HN 0.569 nan 8.150 nan 0.000 0.445 88 R N 1.744 122.116 120.500 -0.213 0.000 2.237 88 R HA 0.441 4.808 4.340 0.045 0.000 0.195 88 R C 1.177 177.404 176.300 -0.121 0.000 0.956 88 R CA 0.998 56.917 56.100 -0.301 0.000 1.029 88 R CB -0.120 29.901 30.300 -0.465 0.000 0.972 88 R HN 0.774 nan 8.270 nan 0.000 0.493 89 G N 0.966 109.733 108.800 -0.055 0.000 2.719 89 G HA2 -0.189 3.798 3.960 0.045 0.000 0.686 89 G HA3 -0.189 3.798 3.960 0.045 0.000 0.686 89 G C 0.683 175.605 174.900 0.037 0.000 1.201 89 G CA -0.417 44.681 45.100 -0.003 0.000 0.768 89 G HN 0.084 nan 8.290 nan 0.000 0.629 90 I N 1.464 122.048 120.570 0.024 0.000 2.208 90 I HA -0.142 4.056 4.170 0.045 0.000 0.245 90 I C 0.248 176.419 176.117 0.090 0.000 1.097 90 I CA 1.947 63.273 61.300 0.043 0.000 1.363 90 I CB -0.908 37.117 38.000 0.041 0.000 1.051 90 I HN 0.433 nan 8.210 nan 0.000 0.413 91 P HA -0.222 nan 4.420 nan 0.000 0.215 91 P C 1.614 178.982 177.300 0.114 0.000 1.153 91 P CA 1.453 64.606 63.100 0.089 0.000 0.853 91 P CB -0.132 31.613 31.700 0.075 0.000 0.788 92 Y N 0.306 120.619 120.300 0.021 0.000 2.145 92 Y HA -0.197 4.380 4.550 0.044 0.000 0.286 92 Y C 2.061 177.990 175.900 0.048 0.000 1.145 92 Y CA 1.333 59.448 58.100 0.025 0.000 1.148 92 Y CB -1.005 37.459 38.460 0.006 0.000 0.981 92 Y HN -0.291 nan 8.280 nan 0.000 0.507 93 V N 0.632 120.728 119.914 0.304 0.000 2.295 93 V HA -0.338 3.809 4.120 0.045 0.000 0.246 93 V C 2.485 178.674 176.094 0.158 0.000 1.049 93 V CA 2.062 64.506 62.300 0.241 0.000 1.024 93 V CB -0.859 31.075 31.823 0.186 0.000 0.648 93 V HN 0.454 nan 8.190 nan 0.000 0.447 94 L N -0.145 121.156 121.223 0.131 0.000 2.261 94 L HA -0.199 4.169 4.340 0.045 0.000 0.216 94 L C 2.126 179.028 176.870 0.055 0.000 1.114 94 L CA 1.287 56.185 54.840 0.098 0.000 0.777 94 L CB -0.680 41.427 42.059 0.081 0.000 0.910 94 L HN 0.381 nan 8.230 nan 0.000 0.440 95 D N -0.152 120.256 120.400 0.014 0.000 2.312 95 D HA -0.089 4.578 4.640 0.045 0.000 0.211 95 D C 2.109 178.453 176.300 0.074 0.000 0.964 95 D CA 0.787 54.785 54.000 -0.004 0.000 0.877 95 D CB 0.244 40.978 40.800 -0.110 0.000 0.924 95 D HN 0.200 nan 8.370 nan 0.000 0.515 96 R N -0.716 119.836 120.500 0.086 0.000 2.279 96 R HA 0.232 4.599 4.340 0.045 0.000 0.195 96 R C 0.081 176.478 176.300 0.162 0.000 0.905 96 R CA 0.056 56.289 56.100 0.221 0.000 1.044 96 R CB 1.358 31.757 30.300 0.165 0.000 1.056 96 R HN -0.088 nan 8.270 nan 0.000 0.535 97 V N -0.121 119.851 119.914 0.097 0.000 2.932 97 V HA 0.357 4.504 4.120 0.045 0.000 0.307 97 V C -1.389 174.718 176.094 0.023 0.000 1.147 97 V CA -0.918 61.408 62.300 0.043 0.000 0.951 97 V CB 2.285 34.172 31.823 0.107 0.000 1.031 97 V HN 0.018 nan 8.190 nan 0.000 0.426 98 D N 2.196 122.569 120.400 -0.046 0.000 2.507 98 D HA 0.477 5.144 4.640 0.045 0.000 0.280 98 D C 0.263 176.531 176.300 -0.053 0.000 1.219 98 D CA 0.568 54.520 54.000 -0.080 0.000 1.085 98 D CB 2.082 42.751 40.800 -0.219 0.000 1.134 98 D HN 0.715 nan 8.370 nan 0.000 0.583 99 V N -1.274 118.597 119.914 -0.072 0.000 2.841 99 V HA 0.468 4.615 4.120 0.045 0.000 0.363 99 V C -0.430 175.635 176.094 -0.048 0.000 1.330 99 V CA -0.607 61.658 62.300 -0.057 0.000 1.207 99 V CB 0.398 32.201 31.823 -0.034 0.000 1.318 99 V HN 0.180 nan 8.190 nan 0.000 0.603 100 E N 2.024 122.191 120.200 -0.056 0.000 2.191 100 E HA 0.548 4.925 4.350 0.045 0.000 0.274 100 E C -2.850 173.844 176.600 0.156 0.000 0.948 100 E CA -2.238 54.159 56.400 -0.005 0.000 0.802 100 E CB 2.252 31.860 29.700 -0.153 0.000 1.137 100 E HN 0.252 nan 8.360 nan 0.000 0.397 101 P HA 0.035 nan 4.420 nan 0.000 0.271 101 P C 0.776 178.219 177.300 0.237 0.000 1.218 101 P CA 0.194 63.385 63.100 0.152 0.000 0.780 101 P CB 0.704 32.455 31.700 0.086 0.000 0.901 102 T N -1.600 113.037 114.554 0.138 0.000 3.040 102 T HA 0.214 4.591 4.350 0.045 0.000 0.252 102 T C 1.437 176.106 174.700 -0.051 0.000 1.064 102 T CA 0.712 62.787 62.100 -0.041 0.000 1.110 102 T CB -0.788 67.968 68.868 -0.187 0.000 0.921 102 T HN 0.588 nan 8.240 nan 0.000 0.480 103 G N 1.491 110.300 108.800 0.014 0.000 2.179 103 G HA2 -0.177 3.810 3.960 0.045 0.000 0.260 103 G HA3 -0.177 3.810 3.960 0.045 0.000 0.260 103 G C -0.363 174.542 174.900 0.008 0.000 0.977 103 G CA 0.278 45.388 45.100 0.017 0.000 0.641 103 G HN 0.629 nan 8.290 nan 0.000 0.533 104 D N 0.028 120.417 120.400 -0.018 0.000 2.449 104 D HA 0.690 5.357 4.640 0.045 0.000 0.250 104 D C 0.785 177.081 176.300 -0.007 0.000 1.050 104 D CA 0.278 54.254 54.000 -0.041 0.000 1.024 104 D CB 1.173 41.898 40.800 -0.125 0.000 1.218 104 D HN 0.592 nan 8.370 nan 0.000 0.566 105 A N 0.111 122.891 122.820 -0.067 0.000 2.466 105 A HA 0.158 4.505 4.320 0.045 0.000 0.238 105 A C 1.028 178.461 177.584 -0.253 0.000 1.074 105 A CA -0.181 51.775 52.037 -0.135 0.000 0.774 105 A CB -0.373 18.462 19.000 -0.275 0.000 1.015 105 A HN 0.617 nan 8.150 nan 0.000 0.498 106 F N 1.315 121.041 119.950 -0.372 0.000 2.202 106 F HA -0.185 4.368 4.527 0.043 0.000 0.301 106 F C 1.265 176.875 175.800 -0.317 0.000 1.082 106 F CA 1.396 59.006 58.000 -0.650 0.000 1.313 106 F CB -0.596 37.473 39.000 -1.551 0.000 1.024 106 F HN 0.514 nan 8.300 nan 0.000 0.495 107 N N -0.088 118.098 118.700 -0.857 0.000 2.273 107 N HA 0.092 4.859 4.740 0.045 0.000 0.231 107 N C -0.070 175.240 175.510 -0.334 0.000 1.134 107 N CA 0.032 52.793 53.050 -0.483 0.000 0.856 107 N CB -0.289 37.852 38.487 -0.576 0.000 1.068 107 N HN 0.224 nan 8.380 nan 0.000 0.510 108 S N 0.234 115.755 115.700 -0.297 0.000 2.549 108 S HA 0.262 4.759 4.470 0.045 0.000 0.279 108 S C 0.858 175.337 174.600 -0.202 0.000 1.321 108 S CA -0.630 57.431 58.200 -0.232 0.000 1.054 108 S CB 0.354 63.428 63.200 -0.210 0.000 0.899 108 S HN 0.414 nan 8.310 nan 0.000 0.497 109 I N 5.278 125.726 120.570 -0.202 0.000 3.939 109 I HA 0.129 4.326 4.170 0.045 0.000 0.313 109 I C 1.473 177.416 176.117 -0.290 0.000 1.274 109 I CA 0.089 61.250 61.300 -0.232 0.000 1.301 109 I CB -0.015 37.855 38.000 -0.216 0.000 1.105 109 I HN 0.779 nan 8.210 nan 0.000 0.427 110 I N 1.149 121.573 120.570 -0.243 0.000 2.093 110 I HA -0.444 3.753 4.170 0.045 0.000 0.239 110 I C 2.364 178.335 176.117 -0.243 0.000 1.026 110 I CA 1.892 63.056 61.300 -0.228 0.000 1.295 110 I CB -0.649 37.239 38.000 -0.187 0.000 1.007 110 I HN 0.214 nan 8.210 nan 0.000 0.401 111 R N 0.402 120.742 120.500 -0.267 0.000 2.193 111 R HA -0.098 4.269 4.340 0.045 0.000 0.229 111 R C 2.193 178.390 176.300 -0.172 0.000 1.110 111 R CA 0.937 56.879 56.100 -0.263 0.000 0.988 111 R CB -0.293 29.706 30.300 -0.501 0.000 0.871 111 R HN 0.464 nan 8.270 nan 0.000 0.458 112 L N 0.057 121.146 121.223 -0.223 0.000 2.275 112 L HA -0.147 4.220 4.340 0.045 0.000 0.215 112 L C 2.356 179.153 176.870 -0.122 0.000 1.119 112 L CA 1.298 56.036 54.840 -0.171 0.000 0.790 112 L CB -0.279 41.621 42.059 -0.265 0.000 0.919 112 L HN 0.317 nan 8.230 nan 0.000 0.443 113 E N 0.482 120.532 120.200 -0.249 0.000 2.206 113 E HA -0.034 4.344 4.350 0.045 0.000 0.195 113 E C 2.332 178.941 176.600 0.014 0.000 0.935 113 E CA 0.120 56.487 56.400 -0.055 0.000 0.875 113 E CB 0.271 29.883 29.700 -0.147 0.000 0.841 113 E HN 0.370 nan 8.360 nan 0.000 0.477 114 I N 1.205 121.749 120.570 -0.044 0.000 2.286 114 I HA -0.144 4.053 4.170 0.045 0.000 0.245 114 I C 0.319 176.451 176.117 0.025 0.000 1.104 114 I CA 0.699 61.990 61.300 -0.014 0.000 1.397 114 I CB -0.174 37.795 38.000 -0.051 0.000 1.072 114 I HN 0.003 nan 8.210 nan 0.000 0.417 115 N N 2.389 121.112 118.700 0.039 0.000 2.868 115 N HA 0.076 4.843 4.740 0.045 0.000 0.252 115 N C -0.700 174.876 175.510 0.108 0.000 1.130 115 N CA -0.161 52.953 53.050 0.107 0.000 1.026 115 N CB 0.365 38.995 38.487 0.238 0.000 1.335 115 N HN 0.023 nan 8.380 nan 0.000 0.516 116 K N 1.261 121.720 120.400 0.099 0.000 2.414 116 K HA 0.075 4.422 4.320 0.045 0.000 0.272 116 K C -1.244 175.426 176.600 0.117 0.000 0.993 116 K CA -1.119 55.237 56.287 0.116 0.000 0.964 116 K CB 0.270 32.827 32.500 0.096 0.000 0.925 116 K HN 0.284 nan 8.250 nan 0.000 0.487 117 P HA -0.002 nan 4.420 nan 0.000 0.230 117 P C 0.300 177.795 177.300 0.324 0.000 1.158 117 P CA 0.769 64.014 63.100 0.243 0.000 0.769 117 P CB 0.349 32.236 31.700 0.312 0.000 0.807 118 G N -0.361 108.552 108.800 0.189 0.000 2.145 118 G HA2 -0.197 3.790 3.960 0.045 0.000 0.145 118 G HA3 -0.197 3.790 3.960 0.045 0.000 0.145 118 G C -0.026 174.678 174.900 -0.325 0.000 1.017 118 G CA -0.390 44.769 45.100 0.098 0.000 0.682 118 G HN 0.503 nan 8.290 nan 0.000 0.504 119 K N 1.815 121.810 120.400 -0.676 0.000 2.416 119 K HA 0.400 4.747 4.320 0.045 0.000 0.283 119 K C -1.586 174.729 176.600 -0.474 0.000 1.037 119 K CA -1.122 54.392 56.287 -1.288 0.000 0.995 119 K CB 0.617 32.667 32.500 -0.749 0.000 0.938 119 K HN 0.119 nan 8.250 nan 0.000 0.475 120 P HA -0.101 nan 4.420 nan 0.000 0.265 120 P C 0.073 177.413 177.300 0.067 0.000 1.193 120 P CA 0.099 63.161 63.100 -0.064 0.000 0.765 120 P CB 0.371 32.045 31.700 -0.044 0.000 0.823 121 F N 2.139 122.026 119.950 -0.105 0.000 2.161 121 F HA -0.160 4.395 4.527 0.045 0.000 0.300 121 F C 1.487 177.258 175.800 -0.048 0.000 1.089 121 F CA 1.862 59.820 58.000 -0.069 0.000 1.282 121 F CB -0.462 38.509 39.000 -0.048 0.000 1.010 121 F HN 0.495 nan 8.300 nan 0.000 0.485 122 N N -2.497 116.286 118.700 0.138 0.000 2.823 122 N HA 0.329 5.096 4.740 0.045 0.000 0.251 122 N C -3.324 172.206 175.510 0.033 0.000 1.392 122 N CA -1.823 51.253 53.050 0.043 0.000 0.864 122 N CB 1.449 39.962 38.487 0.042 0.000 1.481 122 N HN -0.339 nan 8.380 nan 0.000 0.508 126 N N 2.151 120.959 118.700 0.179 0.000 2.061 126 N HA -0.176 4.591 4.740 0.045 0.000 0.193 126 N C 1.798 177.315 175.510 0.013 0.000 1.030 126 N CA 2.628 55.767 53.050 0.147 0.000 0.856 126 N CB -0.454 38.104 38.487 0.118 0.000 1.023 126 N HN 0.758 nan 8.380 nan 0.000 0.424 127 A N 0.306 123.124 122.820 -0.002 0.000 1.873 127 A HA -0.073 4.274 4.320 0.045 0.000 0.218 127 A C 2.421 180.022 177.584 0.028 0.000 1.193 127 A CA 2.132 54.159 52.037 -0.017 0.000 0.629 127 A CB -1.392 17.593 19.000 -0.025 0.000 0.826 127 A HN 0.383 nan 8.150 nan 0.000 0.447 128 G N -0.879 107.961 108.800 0.066 0.000 2.422 128 G HA2 0.036 4.023 3.960 0.045 0.000 0.218 128 G HA3 0.036 4.023 3.960 0.045 0.000 0.218 128 G C 1.698 176.684 174.900 0.143 0.000 1.146 128 G CA 1.408 46.565 45.100 0.095 0.000 0.769 128 G HN 0.859 nan 8.290 nan 0.000 0.547 129 A N 0.341 123.270 122.820 0.182 0.000 1.969 129 A HA 0.164 4.511 4.320 0.045 0.000 0.218 129 A C 2.396 180.143 177.584 0.272 0.000 1.169 129 A CA 1.026 53.236 52.037 0.289 0.000 0.635 129 A CB -0.294 18.989 19.000 0.471 0.000 0.810 129 A HN 0.362 nan 8.150 nan 0.000 0.445 130 L N -0.997 120.271 121.223 0.075 0.000 2.056 130 L HA -0.134 4.233 4.340 0.045 0.000 0.207 130 L C 2.791 179.717 176.870 0.093 0.000 1.078 130 L CA 1.697 56.528 54.840 -0.015 0.000 0.749 130 L CB -0.715 41.234 42.059 -0.183 0.000 0.901 130 L HN 0.319 nan 8.230 nan 0.000 0.433 131 T N 0.073 114.694 114.554 0.111 0.000 2.746 131 T HA -0.149 4.229 4.350 0.045 0.000 0.267 131 T C 1.955 176.762 174.700 0.178 0.000 1.039 131 T CA 1.082 63.272 62.100 0.150 0.000 1.142 131 T CB -0.059 68.907 68.868 0.165 0.000 0.866 131 T HN 0.063 nan 8.240 nan 0.000 0.444 132 I N 1.745 122.438 120.570 0.205 0.000 2.163 132 I HA -0.161 4.036 4.170 0.045 0.000 0.243 132 I C 2.933 179.168 176.117 0.197 0.000 1.085 132 I CA 1.312 62.749 61.300 0.229 0.000 1.347 132 I CB -1.628 36.543 38.000 0.284 0.000 1.044 132 I HN 0.192 nan 8.210 nan 0.000 0.408 133 A N 0.829 123.775 122.820 0.210 0.000 1.908 133 A HA -0.234 4.113 4.320 0.045 0.000 0.218 133 A C 2.487 180.155 177.584 0.140 0.000 1.181 133 A CA 2.444 54.594 52.037 0.189 0.000 0.627 133 A CB -0.897 18.256 19.000 0.255 0.000 0.818 133 A HN 0.573 nan 8.150 nan 0.000 0.445 134 S N 0.099 115.879 115.700 0.134 0.000 2.481 134 S HA -0.041 4.456 4.470 0.045 0.000 0.231 134 S C 1.533 176.196 174.600 0.105 0.000 0.996 134 S CA 1.042 59.306 58.200 0.106 0.000 0.942 134 S CB -0.714 62.544 63.200 0.097 0.000 0.768 134 S HN 0.904 nan 8.310 nan 0.000 0.520 135 I N -1.686 118.960 120.570 0.127 0.000 3.956 135 I HA 0.428 4.625 4.170 0.045 0.000 0.333 135 I C 0.071 176.206 176.117 0.029 0.000 1.302 135 I CA -0.621 60.756 61.300 0.129 0.000 1.122 135 I CB -0.131 38.024 38.000 0.258 0.000 1.013 135 I HN 0.070 nan 8.210 nan 0.000 0.405 136 L N 4.020 125.261 121.223 0.031 0.000 2.483 136 L HA 0.243 4.610 4.340 0.045 0.000 0.276 136 L C -1.856 174.935 176.870 -0.132 0.000 1.213 136 L CA -1.511 53.313 54.840 -0.027 0.000 0.843 136 L CB -0.019 42.074 42.059 0.057 0.000 1.107 136 L HN 0.030 nan 8.230 nan 0.000 0.487 137 P HA 0.230 nan 4.420 nan 0.000 0.271 137 P C -0.231 176.940 177.300 -0.214 0.000 1.216 137 P CA 0.154 63.048 63.100 -0.342 0.000 0.771 137 P CB 1.174 32.507 31.700 -0.613 0.000 0.864 138 G N 2.421 111.141 108.800 -0.134 0.000 2.307 138 G HA2 -0.008 3.979 3.960 0.045 0.000 0.348 138 G HA3 -0.008 3.979 3.960 0.045 0.000 0.348 138 G C -0.010 174.872 174.900 -0.030 0.000 1.603 138 G CA -0.483 44.575 45.100 -0.070 0.000 0.961 138 G HN 0.319 nan 8.290 nan 0.000 0.686 139 E N -0.647 119.551 120.200 -0.003 0.000 2.478 139 E HA 0.176 4.554 4.350 0.045 0.000 0.194 139 E C 1.361 177.981 176.600 0.034 0.000 1.045 139 E CA 1.126 57.534 56.400 0.013 0.000 0.868 139 E CB 0.666 30.376 29.700 0.017 0.000 0.885 139 E HN 0.973 nan 8.360 nan 0.000 0.505 140 S N -1.996 113.732 115.700 0.046 0.000 2.688 140 S HA 0.633 5.131 4.470 0.045 0.000 0.275 140 S C 0.924 175.565 174.600 0.069 0.000 1.175 140 S CA -0.260 57.980 58.200 0.068 0.000 0.818 140 S CB 1.344 64.598 63.200 0.090 0.000 1.157 140 S HN -0.088 nan 8.310 nan 0.000 0.482 141 A N 0.383 123.253 122.820 0.083 0.000 1.908 141 A HA -0.015 4.332 4.320 0.045 0.000 0.218 141 A C 1.858 179.471 177.584 0.048 0.000 1.181 141 A CA 1.937 54.015 52.037 0.069 0.000 0.627 141 A CB -1.550 17.502 19.000 0.086 0.000 0.818 141 A HN 1.056 nan 8.150 nan 0.000 0.445 142 Y N 0.776 121.058 120.300 -0.029 0.000 2.128 142 Y HA -0.262 4.315 4.550 0.044 0.000 0.284 142 Y C 2.280 178.151 175.900 -0.047 0.000 1.154 142 Y CA 2.438 60.514 58.100 -0.040 0.000 1.149 142 Y CB -0.156 38.292 38.460 -0.021 0.000 0.976 142 Y HN 0.394 nan 8.280 nan 0.000 0.505 143 E N 0.388 120.553 120.200 -0.058 0.000 2.072 143 E HA -0.156 4.221 4.350 0.045 0.000 0.191 143 E C 2.069 178.582 176.600 -0.145 0.000 0.985 143 E CA 1.526 57.844 56.400 -0.137 0.000 0.801 143 E CB -0.145 29.549 29.700 -0.010 0.000 0.750 143 E HN 0.433 nan 8.360 nan 0.000 0.452 144 K N 0.281 120.624 120.400 -0.094 0.000 2.032 144 K HA -0.119 4.228 4.320 0.045 0.000 0.209 144 K C 2.174 178.686 176.600 -0.148 0.000 1.048 144 K CA 1.146 57.394 56.287 -0.066 0.000 0.927 144 K CB -0.302 32.182 32.500 -0.027 0.000 0.712 144 K HN 0.109 nan 8.250 nan 0.000 0.441 145 L N 1.149 122.189 121.223 -0.304 0.000 2.046 145 L HA -0.185 4.182 4.340 0.045 0.000 0.208 145 L C 2.457 178.752 176.870 -0.958 0.000 1.077 145 L CA 1.019 55.453 54.840 -0.676 0.000 0.747 145 L CB -0.343 41.322 42.059 -0.657 0.000 0.896 145 L HN 0.183 nan 8.230 nan 0.000 0.432 146 E N -0.282 119.545 120.200 -0.621 0.000 2.118 146 E HA -0.252 4.125 4.350 0.045 0.000 0.195 146 E C 1.988 178.463 176.600 -0.208 0.000 0.992 146 E CA 1.315 57.475 56.400 -0.400 0.000 0.804 146 E CB -0.326 29.126 29.700 -0.412 0.000 0.741 146 E HN 0.393 nan 8.360 nan 0.000 0.458 147 F N 1.295 121.081 119.950 -0.274 0.000 2.113 147 F HA -0.178 4.376 4.527 0.044 0.000 0.297 147 F C 2.209 177.920 175.800 -0.147 0.000 1.103 147 F CA 0.899 58.798 58.000 -0.168 0.000 1.248 147 F CB -0.356 38.558 39.000 -0.142 0.000 0.999 147 F HN 0.025 nan 8.300 nan 0.000 0.475 148 L N -0.242 120.831 121.223 -0.250 0.000 2.042 148 L HA -0.243 4.124 4.340 0.045 0.000 0.210 148 L C 2.128 178.898 176.870 -0.166 0.000 1.076 148 L CA 1.914 56.601 54.840 -0.255 0.000 0.749 148 L CB -1.378 40.564 42.059 -0.196 0.000 0.893 148 L HN 0.188 nan 8.230 nan 0.000 0.432 149 Y N -0.256 119.945 120.300 -0.165 0.000 2.274 149 Y HA -0.154 4.422 4.550 0.043 0.000 0.290 149 Y C 3.018 178.814 175.900 -0.173 0.000 1.145 149 Y CA 0.885 58.895 58.100 -0.149 0.000 1.203 149 Y CB -1.628 36.754 38.460 -0.129 0.000 0.984 149 Y HN 0.492 nan 8.280 nan 0.000 0.533 150 S N -0.699 114.952 115.700 -0.082 0.000 2.383 150 S HA -0.042 4.455 4.470 0.045 0.000 0.227 150 S C 1.175 175.656 174.600 -0.198 0.000 1.026 150 S CA 0.456 58.572 58.200 -0.139 0.000 0.981 150 S CB -1.079 62.013 63.200 -0.180 0.000 0.818 150 S HN 0.013 nan 8.310 nan 0.000 0.472 154 T N -0.033 114.495 114.554 -0.044 0.000 3.007 154 T HA 0.032 4.410 4.350 0.045 0.000 0.270 154 T C 1.793 176.515 174.700 0.036 0.000 1.107 154 T CA 0.909 62.993 62.100 -0.027 0.000 1.118 154 T CB -0.087 68.756 68.868 -0.042 0.000 0.889 154 T HN 0.126 nan 8.240 nan 0.000 0.506 155 L N 0.611 121.849 121.223 0.024 0.000 2.121 155 L HA 0.340 4.707 4.340 0.045 0.000 0.200 155 L C 2.558 179.471 176.870 0.071 0.000 1.077 155 L CA 1.042 55.908 54.840 0.044 0.000 0.766 155 L CB -0.315 41.735 42.059 -0.014 0.000 0.931 155 L HN 0.327 nan 8.230 nan 0.000 0.452 156 I N -2.821 117.764 120.570 0.024 0.000 3.875 156 I HA 0.374 4.571 4.170 0.045 0.000 0.329 156 I C 1.112 177.242 176.117 0.021 0.000 1.295 156 I CA 0.434 61.746 61.300 0.021 0.000 1.129 156 I CB -0.126 37.861 38.000 -0.022 0.000 1.008 156 I HN 0.340 nan 8.210 nan 0.000 0.413 157 G N 2.669 111.479 108.800 0.017 0.000 2.179 157 G HA2 -0.307 3.680 3.960 0.045 0.000 0.257 157 G HA3 -0.307 3.680 3.960 0.045 0.000 0.257 157 G C 0.024 174.904 174.900 -0.033 0.000 1.010 157 G CA 0.730 45.821 45.100 -0.014 0.000 0.736 157 G HN 0.832 nan 8.290 nan 0.000 0.513 158 K N -2.012 118.362 120.400 -0.044 0.000 2.610 158 K HA 0.578 4.925 4.320 0.045 0.000 0.278 158 K C -0.419 176.133 176.600 -0.080 0.000 0.964 158 K CA -1.227 55.023 56.287 -0.060 0.000 0.859 158 K CB 1.243 33.705 32.500 -0.064 0.000 1.434 158 K HN 0.167 nan 8.250 nan 0.000 0.410 159 R N 1.912 122.354 120.500 -0.096 0.000 2.401 159 R HA 0.195 4.563 4.340 0.045 0.000 0.299 159 R C -2.062 174.118 176.300 -0.200 0.000 1.064 159 R CA -1.134 54.882 56.100 -0.141 0.000 1.000 159 R CB 0.133 30.351 30.300 -0.137 0.000 0.973 159 R HN 0.440 nan 8.270 nan 0.000 0.438 160 P HA 0.005 nan 4.420 nan 0.000 0.269 160 P C -1.069 176.033 177.300 -0.331 0.000 1.209 160 P CA -0.028 62.911 63.100 -0.269 0.000 0.776 160 P CB 0.521 32.069 31.700 -0.254 0.000 0.876 161 R N 3.046 123.404 120.500 -0.237 0.000 2.368 161 R HA 0.372 4.739 4.340 0.045 0.000 0.302 161 R C -0.599 175.597 176.300 -0.174 0.000 1.002 161 R CA -0.639 55.335 56.100 -0.209 0.000 0.929 161 R CB 0.485 30.688 30.300 -0.162 0.000 1.073 161 R HN 0.350 nan 8.270 nan 0.000 0.464 162 I N 4.271 124.746 120.570 -0.158 0.000 2.331 162 I HA 0.094 4.291 4.170 0.045 0.000 0.292 162 I C 0.242 176.362 176.117 0.006 0.000 0.998 162 I CA -0.400 60.855 61.300 -0.074 0.000 1.267 162 I CB 1.126 39.069 38.000 -0.096 0.000 1.386 162 I HN 0.739 nan 8.210 nan 0.000 0.476 163 H N 6.287 125.343 119.070 -0.023 0.000 3.118 163 H HA 0.101 4.683 4.556 0.043 0.000 0.266 163 H C 0.998 176.370 175.328 0.072 0.000 1.465 163 H CA -0.178 55.877 56.048 0.012 0.000 1.460 163 H CB 0.579 30.353 29.762 0.020 0.000 1.661 163 H HN 0.438 nan 8.280 nan 0.000 0.516 164 E N 3.267 123.592 120.200 0.208 0.000 2.130 164 E HA -0.261 4.116 4.350 0.045 0.000 0.196 164 E C 1.749 178.537 176.600 0.313 0.000 0.998 164 E CA 1.014 57.552 56.400 0.230 0.000 0.806 164 E CB 0.098 29.860 29.700 0.104 0.000 0.738 164 E HN 0.829 nan 8.360 nan 0.000 0.459 165 E N 0.525 120.949 120.200 0.373 0.000 2.051 165 E HA -0.147 4.230 4.350 0.045 0.000 0.192 165 E C 2.128 178.850 176.600 0.204 0.000 0.991 165 E CA 1.235 57.810 56.400 0.292 0.000 0.799 165 E CB 0.180 30.086 29.700 0.342 0.000 0.748 165 E HN 0.028 nan 8.360 nan 0.000 0.449 166 V N 0.943 120.941 119.914 0.140 0.000 2.358 166 V HA -0.220 3.927 4.120 0.045 0.000 0.246 166 V C 2.126 178.277 176.094 0.095 0.000 1.047 166 V CA 1.875 64.150 62.300 -0.041 0.000 1.035 166 V CB -0.709 30.944 31.823 -0.284 0.000 0.658 166 V HN 0.365 nan 8.190 nan 0.000 0.452 167 F N 1.550 121.546 119.950 0.077 0.000 2.065 167 F HA -0.251 4.306 4.527 0.049 0.000 0.298 167 F C 2.541 178.433 175.800 0.154 0.000 1.112 167 F CA 2.032 60.098 58.000 0.110 0.000 1.212 167 F CB -0.368 38.684 39.000 0.086 0.000 0.975 167 F HN -0.041 nan 8.300 nan 0.000 0.476 168 R N -0.249 120.258 120.500 0.011 0.000 2.105 168 R HA -0.167 4.200 4.340 0.045 0.000 0.239 168 R C 2.701 178.985 176.300 -0.027 0.000 1.135 168 R CA 1.476 57.545 56.100 -0.051 0.000 0.967 168 R CB -0.830 29.528 30.300 0.097 0.000 0.861 168 R HN 0.371 nan 8.270 nan 0.000 0.442 169 S N 0.815 116.515 115.700 -0.001 0.000 2.348 169 S HA -0.189 4.308 4.470 0.045 0.000 0.221 169 S C 1.769 176.347 174.600 -0.036 0.000 1.033 169 S CA 1.688 59.887 58.200 -0.002 0.000 1.010 169 S CB -0.097 63.107 63.200 0.006 0.000 0.891 169 S HN 0.501 nan 8.310 nan 0.000 0.442 170 E N 0.086 120.256 120.200 -0.051 0.000 2.106 170 E HA -0.178 4.199 4.350 0.045 0.000 0.192 170 E C 2.101 178.644 176.600 -0.094 0.000 0.984 170 E CA 0.970 57.339 56.400 -0.053 0.000 0.806 170 E CB -0.742 28.962 29.700 0.006 0.000 0.750 170 E HN 0.796 nan 8.360 nan 0.000 0.458 171 W N 2.332 123.394 121.300 -0.396 0.000 2.350 171 W HA -0.171 4.502 4.660 0.021 0.000 0.289 171 W C 1.067 177.458 176.519 -0.213 0.000 1.215 171 W CA 1.873 58.982 57.345 -0.394 0.000 1.236 171 W CB 0.155 29.201 29.460 -0.689 0.000 1.130 171 W HN 0.140 nan 8.180 nan 0.000 0.541 172 E N -1.059 119.089 120.200 -0.087 0.000 2.230 172 E HA -0.113 4.264 4.350 0.045 0.000 0.192 172 E C 1.758 178.204 176.600 -0.257 0.000 0.987 172 E CA 1.611 57.939 56.400 -0.120 0.000 0.841 172 E CB -0.120 29.587 29.700 0.011 0.000 0.783 172 E HN 0.151 nan 8.360 nan 0.000 0.481 173 T N -2.470 111.899 114.554 -0.307 0.000 3.174 173 T HA 0.408 4.785 4.350 0.045 0.000 0.269 173 T C 0.955 175.305 174.700 -0.584 0.000 1.017 173 T CA -0.151 61.646 62.100 -0.504 0.000 0.899 173 T CB 0.725 69.461 68.868 -0.219 0.000 1.077 173 T HN 0.044 nan 8.240 nan 0.000 0.552 174 A N 0.938 123.485 122.820 -0.455 0.000 2.916 174 A HA 0.318 4.665 4.320 0.045 0.000 0.254 174 A C 1.111 178.567 177.584 -0.213 0.000 1.544 174 A CA -0.377 51.501 52.037 -0.265 0.000 1.224 174 A CB -1.106 17.789 19.000 -0.174 0.000 1.012 174 A HN 0.776 nan 8.150 nan 0.000 0.636 175 H N -0.527 118.508 119.070 -0.059 0.000 2.290 175 H HA -0.183 4.395 4.556 0.037 0.000 0.298 175 H C 2.396 177.708 175.328 -0.026 0.000 1.087 175 H CA 1.837 57.858 56.048 -0.045 0.000 1.291 175 H CB 0.110 29.849 29.762 -0.039 0.000 1.369 175 H HN 0.528 nan 8.280 nan 0.000 0.492 176 R N 1.220 121.771 120.500 0.084 0.000 2.083 176 R HA -0.120 4.248 4.340 0.045 0.000 0.237 176 R C 1.809 178.109 176.300 0.000 0.000 1.137 176 R CA 1.646 57.761 56.100 0.025 0.000 0.951 176 R CB -0.447 29.849 30.300 -0.007 0.000 0.851 176 R HN 0.296 nan 8.270 nan 0.000 0.434 177 N N 0.282 118.973 118.700 -0.014 0.000 2.223 177 N HA -0.105 4.662 4.740 0.045 0.000 0.185 177 N C 1.651 177.122 175.510 -0.065 0.000 1.016 177 N CA 1.086 54.099 53.050 -0.062 0.000 0.863 177 N CB -0.160 38.292 38.487 -0.059 0.000 0.983 177 N HN 0.286 nan 8.380 nan 0.000 0.429 178 R N 0.594 121.084 120.500 -0.015 0.000 2.092 178 R HA 0.060 4.427 4.340 0.045 0.000 0.231 178 R C 2.136 178.539 176.300 0.172 0.000 1.119 178 R CA 1.018 57.144 56.100 0.044 0.000 0.970 178 R CB -0.237 30.129 30.300 0.110 0.000 0.864 178 R HN 0.160 nan 8.270 nan 0.000 0.440 179 A N 1.536 124.441 122.820 0.142 0.000 1.883 179 A HA -0.159 4.188 4.320 0.045 0.000 0.217 179 A C 2.209 179.889 177.584 0.160 0.000 1.186 179 A CA 1.220 53.356 52.037 0.164 0.000 0.624 179 A CB -0.635 18.418 19.000 0.088 0.000 0.822 179 A HN 0.165 nan 8.150 nan 0.000 0.444 180 L N -0.787 120.473 121.223 0.062 0.000 2.012 180 L HA -0.243 4.124 4.340 0.045 0.000 0.210 180 L C 3.138 180.041 176.870 0.055 0.000 1.073 180 L CA 1.287 56.148 54.840 0.035 0.000 0.748 180 L CB -0.683 41.346 42.059 -0.051 0.000 0.891 180 L HN 0.452 nan 8.230 nan 0.000 0.431 181 A N -0.788 122.015 122.820 -0.028 0.000 1.908 181 A HA -0.245 4.102 4.320 0.045 0.000 0.218 181 A C 2.064 179.589 177.584 -0.099 0.000 1.181 181 A CA 1.604 53.578 52.037 -0.105 0.000 0.627 181 A CB -0.884 17.977 19.000 -0.231 0.000 0.818 181 A HN 0.373 nan 8.150 nan 0.000 0.445 182 Y N -2.418 117.909 120.300 0.045 0.000 2.242 182 Y HA -0.165 4.410 4.550 0.042 0.000 0.291 182 Y C 2.270 178.193 175.900 0.038 0.000 1.137 182 Y CA 1.468 59.588 58.100 0.032 0.000 1.181 182 Y CB -0.628 37.841 38.460 0.015 0.000 0.989 182 Y HN 0.470 nan 8.280 nan 0.000 0.527 183 Y N -0.710 119.675 120.300 0.142 0.000 2.200 183 Y HA -0.215 4.361 4.550 0.044 0.000 0.290 183 Y C 2.130 178.091 175.900 0.101 0.000 1.137 183 Y CA 1.074 59.234 58.100 0.100 0.000 1.163 183 Y CB -0.412 38.085 38.460 0.062 0.000 0.988 183 Y HN 0.016 nan 8.280 nan 0.000 0.518 184 L N 0.325 121.707 121.223 0.265 0.000 2.083 184 L HA -0.199 4.168 4.340 0.045 0.000 0.209 184 L C 2.309 179.276 176.870 0.162 0.000 1.083 184 L CA 1.745 56.726 54.840 0.235 0.000 0.752 184 L CB -1.146 41.009 42.059 0.159 0.000 0.899 184 L HN 0.109 nan 8.230 nan 0.000 0.433 185 K N 0.030 120.480 120.400 0.083 0.000 2.057 185 K HA -0.211 4.136 4.320 0.045 0.000 0.206 185 K C 2.091 178.706 176.600 0.025 0.000 1.050 185 K CA 1.375 57.687 56.287 0.042 0.000 0.935 185 K CB -0.208 32.308 32.500 0.027 0.000 0.715 185 K HN 0.172 nan 8.250 nan 0.000 0.439 186 E N -0.124 120.075 120.200 -0.002 0.000 2.097 186 E HA -0.148 4.229 4.350 0.045 0.000 0.196 186 E C 1.219 177.791 176.600 -0.048 0.000 1.000 186 E CA 2.159 58.512 56.400 -0.078 0.000 0.804 186 E CB -0.462 29.080 29.700 -0.263 0.000 0.740 186 E HN 0.465 nan 8.360 nan 0.000 0.454 187 T N -2.708 111.866 114.554 0.033 0.000 3.188 187 T HA 0.163 4.540 4.350 0.045 0.000 0.250 187 T C 0.078 174.756 174.700 -0.037 0.000 1.077 187 T CA 0.329 62.491 62.100 0.103 0.000 0.967 187 T CB -0.584 68.493 68.868 0.348 0.000 1.006 187 T HN 0.283 nan 8.240 nan 0.000 0.552 188 N N -0.259 118.390 118.700 -0.084 0.000 2.776 188 N HA -0.148 4.619 4.740 0.045 0.000 0.249 188 N C -0.649 174.630 175.510 -0.384 0.000 1.111 188 N CA 0.563 53.479 53.050 -0.224 0.000 0.711 188 N CB -2.041 36.267 38.487 -0.297 0.000 1.065 188 N HN 0.516 nan 8.380 nan 0.000 0.556 189 F N 0.174 120.142 119.950 0.031 0.000 2.750 189 F HA 0.401 4.954 4.527 0.044 0.000 0.297 189 F C 0.405 176.227 175.800 0.037 0.000 1.138 189 F CA -0.048 57.972 58.000 0.035 0.000 1.346 189 F CB 0.564 39.596 39.000 0.053 0.000 0.965 189 F HN 0.034 nan 8.300 nan 0.000 0.514 190 L N 0.758 122.053 121.223 0.119 0.000 2.381 190 L HA 0.387 4.754 4.340 0.045 0.000 0.274 190 L C 0.361 177.266 176.870 0.057 0.000 0.988 190 L CA -0.461 54.433 54.840 0.091 0.000 0.824 190 L CB 2.011 44.102 42.059 0.054 0.000 1.263 190 L HN -0.056 nan 8.230 nan 0.000 0.410 191 E N 2.869 123.116 120.200 0.078 0.000 2.370 191 E HA 0.403 4.780 4.350 0.045 0.000 0.194 191 E C -0.172 176.463 176.600 0.057 0.000 1.057 191 E CA -0.041 56.402 56.400 0.072 0.000 1.011 191 E CB 1.105 30.879 29.700 0.122 0.000 1.132 191 E HN 0.612 nan 8.360 nan 0.000 0.450 192 A N 0.321 123.169 122.820 0.047 0.000 2.564 192 A HA 0.432 4.780 4.320 0.045 0.000 0.291 192 A C -0.798 176.804 177.584 0.028 0.000 1.102 192 A CA -0.792 51.270 52.037 0.041 0.000 0.660 192 A CB 1.113 20.144 19.000 0.051 0.000 1.283 192 A HN -0.072 nan 8.150 nan 0.000 0.430 193 E N 0.122 120.341 120.200 0.033 0.000 2.390 193 E HA 0.255 4.632 4.350 0.045 0.000 0.261 193 E C 1.422 178.018 176.600 -0.006 0.000 1.076 193 E CA -0.137 56.277 56.400 0.023 0.000 0.905 193 E CB 1.020 30.749 29.700 0.048 0.000 0.984 193 E HN 0.399 nan 8.360 nan 0.000 0.427 194 V N 2.501 122.366 119.914 -0.081 0.000 2.255 194 V HA -0.261 3.886 4.120 0.045 0.000 0.247 194 V C 2.027 178.061 176.094 -0.100 0.000 1.051 194 V CA 1.752 63.919 62.300 -0.222 0.000 1.018 194 V CB -0.326 31.090 31.823 -0.678 0.000 0.641 194 V HN 0.544 nan 8.190 nan 0.000 0.445 195 E N -0.126 120.079 120.200 0.008 0.000 2.110 195 E HA -0.237 4.140 4.350 0.045 0.000 0.193 195 E C 2.192 178.945 176.600 0.255 0.000 0.988 195 E CA 1.396 57.895 56.400 0.165 0.000 0.804 195 E CB -0.241 29.604 29.700 0.242 0.000 0.745 195 E HN 0.809 nan 8.360 nan 0.000 0.458 196 E N 0.412 120.712 120.200 0.166 0.000 2.072 196 E HA -0.139 4.238 4.350 0.045 0.000 0.191 196 E C 1.718 178.418 176.600 0.167 0.000 0.985 196 E CA 1.602 58.097 56.400 0.160 0.000 0.801 196 E CB 0.070 29.833 29.700 0.105 0.000 0.750 196 E HN 0.070 nan 8.360 nan 0.000 0.452 197 T N 1.938 116.565 114.554 0.123 0.000 2.746 197 T HA -0.113 4.264 4.350 0.045 0.000 0.267 197 T C 1.767 176.587 174.700 0.200 0.000 1.039 197 T CA 0.779 62.954 62.100 0.126 0.000 1.142 197 T CB -0.109 68.792 68.868 0.055 0.000 0.866 197 T HN 0.117 nan 8.240 nan 0.000 0.444 198 L N 1.195 122.534 121.223 0.193 0.000 2.042 198 L HA -0.080 4.287 4.340 0.045 0.000 0.210 198 L C 2.574 179.767 176.870 0.539 0.000 1.076 198 L CA 1.805 56.814 54.840 0.282 0.000 0.749 198 L CB -1.132 41.002 42.059 0.126 0.000 0.893 198 L HN 0.430 nan 8.230 nan 0.000 0.432 199 E N -0.494 120.065 120.200 0.599 0.000 2.058 199 E HA -0.193 4.184 4.350 0.045 0.000 0.194 199 E C 2.208 179.024 176.600 0.360 0.000 0.997 199 E CA 1.648 58.382 56.400 0.557 0.000 0.801 199 E CB 0.191 30.072 29.700 0.301 0.000 0.746 199 E HN 0.255 nan 8.360 nan 0.000 0.450 200 V N 0.484 120.553 119.914 0.259 0.000 2.295 200 V HA -0.269 3.879 4.120 0.045 0.000 0.246 200 V C 2.143 178.374 176.094 0.228 0.000 1.049 200 V CA 2.147 64.550 62.300 0.171 0.000 1.024 200 V CB -0.781 31.122 31.823 0.133 0.000 0.648 200 V HN 0.416 nan 8.190 nan 0.000 0.447 201 Y N 0.405 120.812 120.300 0.178 0.000 2.128 201 Y HA -0.221 4.355 4.550 0.043 0.000 0.284 201 Y C 2.260 178.293 175.900 0.221 0.000 1.154 201 Y CA 1.798 60.003 58.100 0.175 0.000 1.149 201 Y CB -0.154 38.399 38.460 0.156 0.000 0.976 201 Y HN 0.117 nan 8.280 nan 0.000 0.505 202 L N -0.152 121.326 121.223 0.425 0.000 2.156 202 L HA -0.180 4.187 4.340 0.045 0.000 0.208 202 L C 2.414 179.537 176.870 0.423 0.000 1.095 202 L CA 0.936 56.024 54.840 0.415 0.000 0.770 202 L CB -0.484 41.930 42.059 0.592 0.000 0.914 202 L HN 0.137 nan 8.230 nan 0.000 0.439 203 K N 0.614 121.219 120.400 0.340 0.000 2.057 203 K HA -0.183 4.164 4.320 0.045 0.000 0.206 203 K C 2.086 178.754 176.600 0.114 0.000 1.050 203 K CA 1.555 57.913 56.287 0.118 0.000 0.935 203 K CB -0.347 32.130 32.500 -0.038 0.000 0.715 203 K HN 0.547 nan 8.250 nan 0.000 0.439 204 Q N -0.133 119.716 119.800 0.081 0.000 2.124 204 Q HA -0.118 4.249 4.340 0.045 0.000 0.202 204 Q C 2.232 178.234 176.000 0.003 0.000 0.977 204 Q CA 1.688 57.522 55.803 0.052 0.000 0.850 204 Q CB -0.720 28.025 28.738 0.011 0.000 0.901 204 Q HN 0.117 nan 8.270 nan 0.000 0.429 205 C N 1.047 120.313 119.300 -0.056 0.000 2.432 205 C HA 0.207 4.695 4.460 0.045 0.000 0.280 205 C C 1.710 176.715 174.990 0.026 0.000 1.353 205 C CA 0.119 59.100 59.018 -0.062 0.000 1.766 205 C CB -1.284 26.380 27.740 -0.127 0.000 1.924 205 C HN 0.652 nan 8.230 nan 0.000 0.509 209 S N 0.241 115.625 115.700 -0.526 0.000 2.595 209 S HA 0.642 5.139 4.470 0.045 0.000 0.270 209 S C -1.297 172.780 174.600 -0.871 0.000 1.145 209 S CA -0.019 57.826 58.200 -0.593 0.000 0.825 209 S CB 1.701 64.571 63.200 -0.550 0.000 1.107 209 S HN 0.620 nan 8.310 nan 0.000 0.461 210 T N -0.762 113.504 114.554 -0.480 0.000 2.905 210 T HA 0.513 4.890 4.350 0.045 0.000 0.283 210 T C 1.569 176.297 174.700 0.048 0.000 1.031 210 T CA 0.193 62.151 62.100 -0.236 0.000 1.002 210 T CB 0.502 69.272 68.868 -0.162 0.000 1.200 210 T HN 1.004 nan 8.240 nan 0.000 0.560 211 T N -2.271 112.463 114.554 0.300 0.000 2.929 211 T HA -0.086 4.292 4.350 0.045 0.000 0.271 211 T C 1.524 176.376 174.700 0.254 0.000 1.085 211 T CA 1.400 63.708 62.100 0.347 0.000 1.125 211 T CB -0.572 68.528 68.868 0.386 0.000 0.874 211 T HN 0.747 nan 8.240 nan 0.000 0.494 212 E N 1.134 121.485 120.200 0.251 0.000 2.072 212 E HA -0.177 4.200 4.350 0.045 0.000 0.191 212 E C 1.675 178.340 176.600 0.109 0.000 0.985 212 E CA 1.357 57.892 56.400 0.226 0.000 0.801 212 E CB -0.089 29.786 29.700 0.292 0.000 0.750 212 E HN 0.561 nan 8.360 nan 0.000 0.452 213 D N 0.810 121.235 120.400 0.043 0.000 2.097 213 D HA -0.165 4.502 4.640 0.045 0.000 0.197 213 D C 2.195 178.495 176.300 0.001 0.000 0.984 213 D CA 1.555 55.551 54.000 -0.008 0.000 0.826 213 D CB -0.279 40.475 40.800 -0.077 0.000 0.973 213 D HN 0.460 nan 8.370 nan 0.000 0.460 214 I N -1.132 119.453 120.570 0.026 0.000 2.676 214 I HA 0.008 4.205 4.170 0.045 0.000 0.259 214 I C 2.336 178.482 176.117 0.049 0.000 1.194 214 I CA 0.779 62.105 61.300 0.043 0.000 1.473 214 I CB -0.289 37.770 38.000 0.097 0.000 1.096 214 I HN -0.204 nan 8.210 nan 0.000 0.443 215 A N 1.787 124.648 122.820 0.070 0.000 1.930 215 A HA -0.104 4.243 4.320 0.045 0.000 0.217 215 A C 2.261 179.856 177.584 0.018 0.000 1.175 215 A CA 1.498 53.568 52.037 0.056 0.000 0.627 215 A CB -0.706 18.345 19.000 0.086 0.000 0.815 215 A HN 0.484 nan 8.150 nan 0.000 0.443 216 L N 0.079 121.305 121.223 0.006 0.000 2.056 216 L HA -0.048 4.319 4.340 0.045 0.000 0.207 216 L C 2.173 178.991 176.870 -0.086 0.000 1.078 216 L CA 1.616 56.427 54.840 -0.049 0.000 0.749 216 L CB -0.444 41.587 42.059 -0.047 0.000 0.901 216 L HN 0.428 nan 8.230 nan 0.000 0.433 217 I N -0.593 119.946 120.570 -0.052 0.000 2.226 217 I HA -0.215 3.982 4.170 0.045 0.000 0.245 217 I C 2.459 178.557 176.117 -0.032 0.000 1.100 217 I CA 1.233 62.503 61.300 -0.050 0.000 1.374 217 I CB -1.138 36.849 38.000 -0.022 0.000 1.057 217 I HN 0.422 nan 8.210 nan 0.000 0.413 218 G N 1.224 110.016 108.800 -0.014 0.000 2.440 218 G HA2 -0.274 3.713 3.960 0.045 0.000 0.218 218 G HA3 -0.274 3.713 3.960 0.045 0.000 0.218 218 G C 1.655 176.551 174.900 -0.005 0.000 1.154 218 G CA 0.651 45.747 45.100 -0.007 0.000 0.767 218 G HN 0.266 nan 8.290 nan 0.000 0.552 219 L N 0.824 122.044 121.223 -0.004 0.000 2.046 219 L HA 0.056 4.423 4.340 0.045 0.000 0.208 219 L C 2.667 179.584 176.870 0.078 0.000 1.077 219 L CA 1.339 56.206 54.840 0.044 0.000 0.747 219 L CB -0.421 41.652 42.059 0.023 0.000 0.896 219 L HN 0.291 nan 8.230 nan 0.000 0.432 220 I N -1.080 119.474 120.570 -0.026 0.000 2.179 220 I HA -0.336 3.861 4.170 0.045 0.000 0.242 220 I C 2.385 178.532 176.117 0.050 0.000 1.088 220 I CA 1.432 62.717 61.300 -0.026 0.000 1.357 220 I CB -0.376 37.547 38.000 -0.129 0.000 1.051 220 I HN 0.259 nan 8.210 nan 0.000 0.409 221 L N 0.487 121.723 121.223 0.021 0.000 2.083 221 L HA -0.180 4.187 4.340 0.045 0.000 0.209 221 L C 2.866 179.742 176.870 0.010 0.000 1.083 221 L CA 1.215 56.069 54.840 0.025 0.000 0.752 221 L CB -0.734 41.334 42.059 0.014 0.000 0.899 221 L HN 0.240 nan 8.230 nan 0.000 0.433 222 A N -1.109 121.702 122.820 -0.015 0.000 1.940 222 A HA -0.213 4.134 4.320 0.045 0.000 0.219 222 A C 1.677 179.139 177.584 -0.203 0.000 1.176 222 A CA 1.360 53.331 52.037 -0.110 0.000 0.631 222 A CB -0.658 18.260 19.000 -0.136 0.000 0.814 222 A HN 0.452 nan 8.150 nan 0.000 0.446 223 H N 0.077 119.169 119.070 0.036 0.000 2.605 223 H HA 0.100 4.683 4.556 0.045 0.000 0.308 223 H C -0.488 174.891 175.328 0.085 0.000 1.080 223 H CA 0.144 56.233 56.048 0.069 0.000 1.119 223 H CB -0.104 29.733 29.762 0.125 0.000 1.479 223 H HN 0.435 nan 8.280 nan 0.000 0.537 224 D N 0.712 121.170 120.400 0.097 0.000 2.701 224 D HA -0.188 4.479 4.640 0.045 0.000 0.235 224 D C 1.470 177.842 176.300 0.120 0.000 1.155 224 D CA 1.299 55.352 54.000 0.088 0.000 0.649 224 D CB -1.339 39.501 40.800 0.067 0.000 1.050 224 D HN 0.821 nan 8.370 nan 0.000 0.425 225 G N -0.759 108.116 108.800 0.125 0.000 2.195 225 G HA2 -0.370 3.617 3.960 0.045 0.000 0.246 225 G HA3 -0.370 3.617 3.960 0.045 0.000 0.246 225 G C 0.052 175.043 174.900 0.152 0.000 0.984 225 G CA 0.203 45.369 45.100 0.111 0.000 0.633 225 G HN 0.507 nan 8.290 nan 0.000 0.525 226 Y N 1.955 122.300 120.300 0.076 0.000 2.336 226 Y HA 0.601 5.178 4.550 0.045 0.000 0.335 226 Y C 0.633 176.570 175.900 0.061 0.000 1.046 226 Y CA -0.698 57.447 58.100 0.075 0.000 1.198 226 Y CB 0.418 38.923 38.460 0.076 0.000 1.182 226 Y HN 0.313 nan 8.280 nan 0.000 0.502 227 H N 8.780 127.536 119.070 -0.523 0.000 2.934 227 H HA 0.205 4.788 4.556 0.045 0.000 0.273 227 H C -1.660 173.270 175.328 -0.663 0.000 1.121 227 H CA -2.127 53.666 56.048 -0.425 0.000 1.451 227 H CB 1.100 30.663 29.762 -0.330 0.000 1.469 227 H HN 0.529 nan 8.280 nan 0.000 0.476 228 P HA -0.149 nan 4.420 nan 0.000 0.223 228 P C 0.879 177.945 177.300 -0.390 0.000 1.151 228 P CA 0.807 63.750 63.100 -0.261 0.000 0.787 228 P CB 0.504 32.069 31.700 -0.225 0.000 0.788 229 I N -0.299 120.227 120.570 -0.074 0.000 2.585 229 I HA 0.025 4.222 4.170 0.045 0.000 0.254 229 I C 2.600 178.545 176.117 -0.285 0.000 1.129 229 I CA 1.083 62.311 61.300 -0.119 0.000 1.455 229 I CB -0.533 37.524 38.000 0.095 0.000 1.111 229 I HN -0.222 nan 8.210 nan 0.000 0.433 230 R N -0.912 119.332 120.500 -0.427 0.000 2.312 230 R HA 0.139 4.506 4.340 0.045 0.000 0.205 230 R C -0.270 175.881 176.300 -0.248 0.000 0.904 230 R CA 0.015 55.858 56.100 -0.428 0.000 1.052 230 R CB 0.024 29.898 30.300 -0.711 0.000 1.014 230 R HN 0.293 nan 8.270 nan 0.000 0.503 231 H N 0.617 119.513 119.070 -0.291 0.000 2.750 231 H HA -0.174 4.410 4.556 0.045 0.000 0.327 231 H C -0.515 174.625 175.328 -0.313 0.000 1.199 231 H CA 1.093 56.971 56.048 -0.283 0.000 1.149 231 H CB -1.290 28.484 29.762 0.020 0.000 1.543 231 H HN 0.468 nan 8.280 nan 0.000 0.427 232 E N 0.603 120.476 120.200 -0.544 0.000 2.352 232 E HA 0.250 4.627 4.350 0.045 0.000 0.280 232 E C -0.862 175.615 176.600 -0.204 0.000 0.930 232 E CA -0.768 55.506 56.400 -0.210 0.000 0.765 232 E CB 1.762 31.385 29.700 -0.129 0.000 1.219 232 E HN 0.115 nan 8.360 nan 0.000 0.434 233 Q N 2.786 122.621 119.800 0.058 0.000 2.348 233 Q HA 0.151 4.518 4.340 0.045 0.000 0.251 233 Q C 0.342 176.371 176.000 0.049 0.000 1.113 233 Q CA 0.182 56.060 55.803 0.125 0.000 0.902 233 Q CB 0.882 29.723 28.738 0.172 0.000 1.333 233 Q HN 0.476 nan 8.270 nan 0.000 0.457 234 V N 1.843 121.775 119.914 0.030 0.000 3.354 234 V HA 0.377 4.524 4.120 0.045 0.000 0.258 234 V C 0.595 176.701 176.094 0.020 0.000 1.159 234 V CA 0.433 62.745 62.300 0.019 0.000 1.125 234 V CB -0.112 31.730 31.823 0.031 0.000 0.774 234 V HN 0.549 nan 8.190 nan 0.000 0.464 235 I N 1.006 121.597 120.570 0.036 0.000 2.533 235 I HA 0.496 4.693 4.170 0.045 0.000 0.290 235 I C -2.804 173.340 176.117 0.045 0.000 1.056 235 I CA -2.332 58.986 61.300 0.030 0.000 1.057 235 I CB 2.696 40.714 38.000 0.029 0.000 1.240 235 I HN -0.046 nan 8.210 nan 0.000 0.423 236 P HA 0.026 nan 4.420 nan 0.000 0.265 236 P C 0.455 177.783 177.300 0.045 0.000 1.193 236 P CA -0.101 63.023 63.100 0.039 0.000 0.765 236 P CB 0.743 32.458 31.700 0.025 0.000 0.823 237 K N 3.670 124.102 120.400 0.054 0.000 2.059 237 K HA -0.269 4.078 4.320 0.045 0.000 0.212 237 K C 1.296 177.923 176.600 0.046 0.000 1.050 237 K CA 2.345 58.664 56.287 0.055 0.000 0.927 237 K CB -0.384 32.147 32.500 0.052 0.000 0.714 237 K HN 0.542 nan 8.250 nan 0.000 0.447 238 D N 0.097 120.521 120.400 0.039 0.000 2.178 238 D HA -0.138 4.529 4.640 0.045 0.000 0.201 238 D C 1.864 178.192 176.300 0.047 0.000 0.980 238 D CA 1.078 55.102 54.000 0.040 0.000 0.842 238 D CB -0.430 40.390 40.800 0.034 0.000 0.948 238 D HN 0.177 nan 8.370 nan 0.000 0.472 239 V N 0.978 120.913 119.914 0.035 0.000 2.488 239 V HA -0.046 4.101 4.120 0.045 0.000 0.246 239 V C 2.814 178.947 176.094 0.065 0.000 1.046 239 V CA 1.409 63.725 62.300 0.026 0.000 1.053 239 V CB -0.726 31.084 31.823 -0.021 0.000 0.679 239 V HN 0.375 nan 8.190 nan 0.000 0.458 240 A N 0.157 123.012 122.820 0.058 0.000 1.902 240 A HA -0.252 4.095 4.320 0.045 0.000 0.217 240 A C 2.216 179.842 177.584 0.069 0.000 1.181 240 A CA 2.263 54.339 52.037 0.065 0.000 0.623 240 A CB -0.448 18.588 19.000 0.059 0.000 0.818 240 A HN 0.452 nan 8.150 nan 0.000 0.443 241 K N -0.552 119.885 120.400 0.061 0.000 2.057 241 K HA -0.090 4.257 4.320 0.045 0.000 0.207 241 K C 1.748 178.391 176.600 0.073 0.000 1.049 241 K CA 1.345 57.663 56.287 0.051 0.000 0.931 241 K CB -0.492 32.033 32.500 0.041 0.000 0.714 241 K HN 0.316 nan 8.250 nan 0.000 0.440 242 L N 0.427 121.718 121.223 0.113 0.000 2.046 242 L HA -0.026 4.341 4.340 0.045 0.000 0.208 242 L C 2.044 179.038 176.870 0.207 0.000 1.077 242 L CA 2.159 57.103 54.840 0.173 0.000 0.747 242 L CB -1.066 41.145 42.059 0.252 0.000 0.896 242 L HN 0.241 nan 8.230 nan 0.000 0.432 243 A N -0.679 122.289 122.820 0.246 0.000 1.877 243 A HA -0.238 4.109 4.320 0.045 0.000 0.216 243 A C 2.344 179.970 177.584 0.070 0.000 1.186 243 A CA 1.952 54.117 52.037 0.213 0.000 0.620 243 A CB -0.505 18.624 19.000 0.215 0.000 0.822 243 A HN 0.494 nan 8.150 nan 0.000 0.443 244 K N -0.393 120.037 120.400 0.051 0.000 2.057 244 K HA -0.082 4.265 4.320 0.045 0.000 0.207 244 K C 2.324 178.917 176.600 -0.010 0.000 1.049 244 K CA 1.107 57.397 56.287 0.005 0.000 0.931 244 K CB -0.332 32.164 32.500 -0.005 0.000 0.714 244 K HN 0.453 nan 8.250 nan 0.000 0.440 245 A N 1.642 124.466 122.820 0.005 0.000 1.902 245 A HA -0.105 4.242 4.320 0.045 0.000 0.217 245 A C 1.233 178.802 177.584 -0.026 0.000 1.181 245 A CA 0.909 52.944 52.037 -0.003 0.000 0.623 245 A CB -0.374 18.635 19.000 0.016 0.000 0.818 245 A HN 0.060 nan 8.150 nan 0.000 0.443 249 T N -2.768 111.775 114.554 -0.018 0.000 2.978 249 T HA 0.006 4.383 4.350 0.045 0.000 0.262 249 T C 1.389 176.073 174.700 -0.027 0.000 1.063 249 T CA 1.243 63.337 62.100 -0.010 0.000 1.140 249 T CB -0.436 68.431 68.868 -0.002 0.000 0.886 249 T HN 0.431 nan 8.240 nan 0.000 0.470 250 C N 1.000 120.264 119.300 -0.060 0.000 3.724 250 C HA 0.611 5.098 4.460 0.045 0.000 0.327 250 C C 1.805 176.683 174.990 -0.187 0.000 1.490 250 C CA -1.102 57.881 59.018 -0.058 0.000 1.825 250 C CB -0.594 27.142 27.740 -0.006 0.000 2.613 250 C HN 0.716 nan 8.230 nan 0.000 0.692 254 N N 1.256 120.106 118.700 0.251 0.000 2.471 254 N HA 0.277 5.044 4.740 0.045 0.000 0.205 254 N C 0.403 175.789 175.510 -0.207 0.000 1.251 254 N CA 0.903 54.001 53.050 0.080 0.000 0.843 254 N CB 0.216 38.808 38.487 0.176 0.000 1.044 254 N HN 0.598 nan 8.380 nan 0.000 0.461 255 A N -1.116 121.543 122.820 -0.269 0.000 2.508 255 A HA 0.289 4.636 4.320 0.045 0.000 0.250 255 A C 1.780 179.346 177.584 -0.031 0.000 1.208 255 A CA -0.336 51.467 52.037 -0.390 0.000 0.960 255 A CB 0.050 18.744 19.000 -0.510 0.000 1.099 255 A HN 0.213 nan 8.150 nan 0.000 0.542 256 S N 0.402 116.074 115.700 -0.046 0.000 2.370 256 S HA -0.121 4.377 4.470 0.045 0.000 0.226 256 S C 2.099 176.704 174.600 0.009 0.000 1.033 256 S CA 1.669 59.861 58.200 -0.013 0.000 1.011 256 S CB -0.402 62.769 63.200 -0.048 0.000 0.852 256 S HN 0.768 nan 8.310 nan 0.000 0.457 257 G N 1.698 110.473 108.800 -0.041 0.000 2.446 257 G HA2 -0.229 3.758 3.960 0.045 0.000 0.217 257 G HA3 -0.229 3.758 3.960 0.045 0.000 0.217 257 G C 1.402 176.204 174.900 -0.163 0.000 1.168 257 G CA 0.849 45.893 45.100 -0.093 0.000 0.771 257 G HN 0.443 nan 8.290 nan 0.000 0.551 258 K N -0.746 119.583 120.400 -0.119 0.000 2.057 258 K HA -0.074 4.273 4.320 0.045 0.000 0.207 258 K C 2.240 178.723 176.600 -0.194 0.000 1.049 258 K CA 1.178 57.371 56.287 -0.156 0.000 0.931 258 K CB -0.307 32.203 32.500 0.016 0.000 0.714 258 K HN 0.411 nan 8.250 nan 0.000 0.440 259 Y N 0.710 120.950 120.300 -0.101 0.000 2.181 259 Y HA -0.225 4.352 4.550 0.045 0.000 0.288 259 Y C 2.445 178.308 175.900 -0.062 0.000 1.146 259 Y CA 1.371 59.437 58.100 -0.057 0.000 1.164 259 Y CB -0.267 38.156 38.460 -0.063 0.000 0.982 259 Y HN 0.094 nan 8.280 nan 0.000 0.515 260 A N -0.283 122.574 122.820 0.061 0.000 1.898 260 A HA -0.118 4.229 4.320 0.045 0.000 0.216 260 A C 2.369 179.904 177.584 -0.082 0.000 1.181 260 A CA 1.725 53.825 52.037 0.104 0.000 0.620 260 A CB -1.147 17.893 19.000 0.068 0.000 0.819 260 A HN 0.404 nan 8.150 nan 0.000 0.442 261 A N -1.432 121.145 122.820 -0.404 0.000 1.929 261 A HA 0.191 4.538 4.320 0.045 0.000 0.216 261 A C 1.510 178.715 177.584 -0.630 0.000 1.176 261 A CA 1.353 52.966 52.037 -0.706 0.000 0.628 261 A CB -0.429 17.847 19.000 -1.207 0.000 0.816 261 A HN 0.489 nan 8.150 nan 0.000 0.444 262 F N -1.989 117.914 119.950 -0.078 0.000 2.682 262 F HA 0.301 4.855 4.527 0.045 0.000 0.308 262 F C 1.380 177.117 175.800 -0.106 0.000 1.093 262 F CA -0.143 57.792 58.000 -0.108 0.000 1.244 262 F CB 0.418 39.318 39.000 -0.167 0.000 1.052 262 F HN 0.008 nan 8.300 nan 0.000 0.573 263 V N -1.324 118.622 119.914 0.053 0.000 3.161 263 V HA 0.451 4.598 4.120 0.045 0.000 0.221 263 V C 1.751 177.904 176.094 0.098 0.000 1.296 263 V CA 0.464 62.799 62.300 0.058 0.000 1.306 263 V CB -0.266 31.612 31.823 0.091 0.000 1.171 263 V HN 0.188 nan 8.190 nan 0.000 0.513 264 G N 1.102 109.991 108.800 0.149 0.000 2.160 264 G HA2 -0.180 3.807 3.960 0.045 0.000 0.244 264 G HA3 -0.180 3.807 3.960 0.045 0.000 0.244 264 G C -0.171 174.740 174.900 0.018 0.000 1.022 264 G CA 0.388 45.599 45.100 0.186 0.000 0.741 264 G HN 0.590 nan 8.290 nan 0.000 0.508 265 V N 0.370 120.308 119.914 0.041 0.000 2.656 265 V HA 0.544 4.691 4.120 0.045 0.000 0.307 265 V C -2.070 174.017 176.094 -0.012 0.000 1.051 265 V CA -1.804 60.490 62.300 -0.009 0.000 0.893 265 V CB 2.425 34.259 31.823 0.019 0.000 0.999 265 V HN 0.097 nan 8.190 nan 0.000 0.426 266 P HA 0.397 nan 4.420 nan 0.000 0.267 266 P C -0.814 176.450 177.300 -0.060 0.000 1.209 266 P CA 0.379 63.447 63.100 -0.053 0.000 0.763 266 P CB 0.633 32.298 31.700 -0.058 0.000 0.816 267 A N 2.867 125.627 122.820 -0.100 0.000 2.556 267 A HA 0.797 5.144 4.320 0.045 0.000 0.294 267 A C -1.088 176.376 177.584 -0.201 0.000 1.091 267 A CA -0.580 51.372 52.037 -0.142 0.000 0.704 267 A CB 1.698 20.588 19.000 -0.183 0.000 1.300 267 A HN 0.335 nan 8.150 nan 0.000 0.406 268 K N 0.451 120.745 120.400 -0.177 0.000 2.482 268 K HA 0.633 4.980 4.320 0.045 0.000 0.251 268 K C -0.404 176.095 176.600 -0.168 0.000 0.936 268 K CA 0.128 56.298 56.287 -0.195 0.000 0.791 268 K CB 1.767 34.199 32.500 -0.113 0.000 1.213 268 K HN 1.010 nan 8.250 nan 0.000 0.428 269 S N 1.237 116.803 115.700 -0.223 0.000 2.718 269 S HA 0.900 5.397 4.470 0.045 0.000 0.300 269 S C -0.009 174.556 174.600 -0.058 0.000 1.117 269 S CA -0.628 57.489 58.200 -0.137 0.000 1.002 269 S CB 1.670 64.768 63.200 -0.169 0.000 1.092 269 S HN 0.692 nan 8.310 nan 0.000 0.542 270 G N -0.275 108.517 108.800 -0.012 0.000 2.701 270 G HA2 0.497 4.484 3.960 0.045 0.000 0.300 270 G HA3 0.497 4.484 3.960 0.045 0.000 0.300 270 G C 0.432 175.327 174.900 -0.008 0.000 1.410 270 G CA -0.405 44.703 45.100 0.013 0.000 1.014 270 G HN 1.461 nan 8.290 nan 0.000 0.509 271 V N 0.105 119.985 119.914 -0.056 0.000 3.186 271 V HA -0.084 4.063 4.120 0.045 0.000 0.270 271 V C 2.121 178.224 176.094 0.015 0.000 1.149 271 V CA 2.168 64.442 62.300 -0.044 0.000 1.160 271 V CB -0.480 31.302 31.823 -0.068 0.000 0.758 271 V HN 0.805 nan 8.190 nan 0.000 0.516 272 S N -0.264 115.470 115.700 0.056 0.000 2.603 272 S HA 0.416 4.913 4.470 0.045 0.000 0.220 272 S C 1.664 176.314 174.600 0.083 0.000 0.967 272 S CA 0.650 58.914 58.200 0.107 0.000 0.920 272 S CB 0.162 63.481 63.200 0.199 0.000 0.773 272 S HN 1.760 nan 8.310 nan 0.000 0.529 273 G N -0.073 108.728 108.800 0.001 0.000 2.184 273 G HA2 -0.039 3.948 3.960 0.045 0.000 0.206 273 G HA3 -0.039 3.948 3.960 0.045 0.000 0.206 273 G C 0.291 175.111 174.900 -0.133 0.000 0.995 273 G CA -0.392 44.638 45.100 -0.117 0.000 0.651 273 G HN 1.014 nan 8.290 nan 0.000 0.511 274 G N -0.473 108.288 108.800 -0.066 0.000 2.448 274 G HA2 0.733 4.720 3.960 0.045 0.000 0.285 274 G HA3 0.733 4.720 3.960 0.045 0.000 0.285 274 G C -0.160 174.749 174.900 0.016 0.000 1.176 274 G CA -0.398 44.662 45.100 -0.067 0.000 0.852 274 G HN 0.601 nan 8.290 nan 0.000 0.530 278 L N -2.957 118.250 121.223 -0.026 0.000 2.710 278 L HA 0.917 5.284 4.340 0.045 0.000 0.260 278 L C -1.326 175.517 176.870 -0.046 0.000 0.993 278 L CA -0.873 53.945 54.840 -0.037 0.000 0.877 278 L CB 1.721 43.758 42.059 -0.036 0.000 1.461 278 L HN 0.757 nan 8.230 nan 0.000 0.413 279 V N 0.641 120.522 119.914 -0.056 0.000 2.482 279 V HA 0.586 4.733 4.120 0.045 0.000 0.295 279 V C -2.348 173.697 176.094 -0.083 0.000 1.026 279 V CA -1.270 60.998 62.300 -0.053 0.000 0.856 279 V CB 1.634 33.447 31.823 -0.018 0.000 1.001 279 V HN 0.718 nan 8.190 nan 0.000 0.424 280 P HA 0.252 nan 4.420 nan 0.000 0.271 280 P C -2.649 174.582 177.300 -0.116 0.000 1.233 280 P CA -1.255 61.759 63.100 -0.144 0.000 0.789 280 P CB -0.081 31.549 31.700 -0.118 0.000 0.951 281 P HA -0.091 nan 4.420 nan 0.000 0.267 281 P C 0.809 178.092 177.300 -0.028 0.000 1.200 281 P CA 1.145 64.207 63.100 -0.064 0.000 0.772 281 P CB 0.163 31.830 31.700 -0.054 0.000 0.855 282 S N 2.021 117.722 115.700 0.001 0.000 2.115 282 S HA -0.335 4.162 4.470 0.045 0.000 0.227 282 S C 1.278 175.882 174.600 0.008 0.000 1.127 282 S CA 1.397 59.601 58.200 0.006 0.000 1.645 282 S CB -2.056 61.143 63.200 -0.002 0.000 2.159 282 S HN 0.658 nan 8.310 nan 0.000 0.584 283 A N 0.584 123.399 122.820 -0.007 0.000 2.281 283 A HA 0.376 4.723 4.320 0.045 0.000 0.231 283 A C 1.513 179.112 177.584 0.026 0.000 1.317 283 A CA 0.416 52.448 52.037 -0.009 0.000 0.959 283 A CB -0.285 18.684 19.000 -0.050 0.000 0.900 283 A HN 0.425 nan 8.150 nan 0.000 0.497 284 R N -0.198 120.335 120.500 0.056 0.000 2.476 284 R HA 0.155 4.522 4.340 0.045 0.000 0.276 284 R C -0.139 176.232 176.300 0.119 0.000 0.941 284 R CA 0.171 56.338 56.100 0.112 0.000 1.088 284 R CB -0.053 30.332 30.300 0.143 0.000 1.216 284 R HN 0.716 nan 8.270 nan 0.000 0.533 285 R N 1.428 121.975 120.500 0.078 0.000 1.317 285 R HA -0.125 4.242 4.340 0.045 0.000 0.418 285 R C 0.032 176.353 176.300 0.035 0.000 1.296 285 R CA 0.571 56.712 56.100 0.068 0.000 0.915 285 R CB -0.731 29.635 30.300 0.111 0.000 2.946 285 R HN 0.246 nan 8.270 nan 0.000 0.503 286 E N 1.531 121.743 120.200 0.020 0.000 2.301 286 E HA -0.432 3.945 4.350 0.045 0.000 0.224 286 E C 1.306 177.889 176.600 -0.029 0.000 1.092 286 E CA 2.525 58.924 56.400 -0.001 0.000 0.913 286 E CB -0.004 29.696 29.700 0.000 0.000 0.776 286 E HN 0.624 nan 8.360 nan 0.000 0.465 287 Q N 0.729 120.508 119.800 -0.036 0.000 1.937 287 Q HA -0.003 4.364 4.340 0.045 0.000 0.198 287 Q C -1.810 174.077 176.000 -0.189 0.000 0.977 287 Q CA 0.953 56.703 55.803 -0.089 0.000 0.836 287 Q CB -0.728 27.972 28.738 -0.063 0.000 0.899 287 Q HN 0.145 nan 8.270 nan 0.000 0.437 288 P HA 0.172 nan 4.420 nan 0.000 0.292 288 P C -0.936 176.198 177.300 -0.277 0.000 1.287 288 P CA -0.360 62.433 63.100 -0.512 0.000 0.800 288 P CB 0.357 31.603 31.700 -0.756 0.000 0.945 289 F N -0.048 119.788 119.950 -0.191 0.000 3.027 289 F HA -0.233 4.322 4.527 0.046 0.000 0.276 289 F C 1.870 177.639 175.800 -0.052 0.000 0.967 289 F CA 0.699 58.634 58.000 -0.108 0.000 0.929 289 F CB -2.207 36.733 39.000 -0.101 0.000 0.873 289 F HN 0.397 nan 8.300 nan 0.000 0.787 290 Q N 0.265 120.083 119.800 0.029 0.000 2.135 290 Q HA -0.196 4.172 4.340 0.045 0.000 0.204 290 Q C 1.875 177.911 176.000 0.060 0.000 0.981 290 Q CA 1.926 57.748 55.803 0.033 0.000 0.856 290 Q CB -0.049 28.686 28.738 -0.005 0.000 0.902 290 Q HN 0.556 nan 8.270 nan 0.000 0.425 291 S N -0.105 115.647 115.700 0.087 0.000 2.650 291 S HA 0.249 4.746 4.470 0.045 0.000 0.219 291 S C 0.353 175.043 174.600 0.150 0.000 0.960 291 S CA 0.285 58.561 58.200 0.128 0.000 0.925 291 S CB 0.149 63.438 63.200 0.149 0.000 0.775 291 S HN 0.699 nan 8.310 nan 0.000 0.525 292 G N 0.545 109.414 108.800 0.114 0.000 2.757 292 G HA2 -0.098 3.889 3.960 0.045 0.000 0.638 292 G HA3 -0.098 3.889 3.960 0.045 0.000 0.638 292 G C -0.343 174.623 174.900 0.110 0.000 1.344 292 G CA -0.774 44.358 45.100 0.053 0.000 0.855 292 G HN 1.270 nan 8.290 nan 0.000 0.537 293 C N -1.910 117.400 119.300 0.016 0.000 3.275 293 C HA 0.985 5.472 4.460 0.045 0.000 0.340 293 C C 0.454 175.420 174.990 -0.041 0.000 1.366 293 C CA 0.135 59.145 59.018 -0.015 0.000 1.227 293 C CB 1.426 29.037 27.740 -0.214 0.000 1.512 293 C HN 2.685 nan 8.230 nan 0.000 0.461 294 G N 0.213 108.994 108.800 -0.033 0.000 2.416 294 G HA2 0.771 4.758 3.960 0.045 0.000 0.329 294 G HA3 0.771 4.758 3.960 0.045 0.000 0.329 294 G C -1.306 173.576 174.900 -0.031 0.000 1.173 294 G CA -0.734 44.354 45.100 -0.020 0.000 0.929 294 G HN 0.919 nan 8.290 nan 0.000 0.475 295 I N 0.952 121.517 120.570 -0.008 0.000 2.498 295 I HA 0.543 4.740 4.170 0.045 0.000 0.290 295 I C 0.308 176.463 176.117 0.064 0.000 1.032 295 I CA -0.835 60.476 61.300 0.018 0.000 1.073 295 I CB 2.624 40.632 38.000 0.013 0.000 1.251 295 I HN 0.592 nan 8.210 nan 0.000 0.426 296 G N 6.997 115.862 108.800 0.109 0.000 2.544 296 G HA2 0.797 4.784 3.960 0.045 0.000 0.313 296 G HA3 0.797 4.784 3.960 0.045 0.000 0.313 296 G C -1.046 173.966 174.900 0.186 0.000 1.316 296 G CA -0.312 44.884 45.100 0.161 0.000 0.944 296 G HN 0.444 nan 8.290 nan 0.000 0.489 297 I N 1.211 121.880 120.570 0.165 0.000 2.689 297 I HA 0.416 4.613 4.170 0.045 0.000 0.299 297 I C -1.572 174.608 176.117 0.105 0.000 1.059 297 I CA -1.129 60.254 61.300 0.139 0.000 1.055 297 I CB 2.873 40.920 38.000 0.079 0.000 1.243 297 I HN 0.474 nan 8.210 nan 0.000 0.425 298 Y N 3.635 123.872 120.300 -0.105 0.000 2.331 298 Y HA 0.704 5.280 4.550 0.044 0.000 0.326 298 Y C -0.435 175.357 175.900 -0.180 0.000 1.020 298 Y CA -1.240 56.668 58.100 -0.320 0.000 1.136 298 Y CB 1.998 40.200 38.460 -0.431 0.000 1.157 298 Y HN 0.490 nan 8.280 nan 0.000 0.444 299 G N 6.833 115.280 108.800 -0.588 0.000 3.025 299 G HA2 0.317 4.304 3.960 0.045 0.000 0.305 299 G HA3 0.317 4.304 3.960 0.045 0.000 0.305 299 G C -2.523 172.099 174.900 -0.463 0.000 1.568 299 G CA -1.476 43.333 45.100 -0.485 0.000 0.916 299 G HN 0.439 nan 8.290 nan 0.000 0.502 300 P HA -0.193 nan 4.420 nan 0.000 0.219 300 P C 1.321 178.531 177.300 -0.150 0.000 1.151 300 P CA 1.735 64.636 63.100 -0.332 0.000 0.850 300 P CB 0.374 31.904 31.700 -0.282 0.000 0.784 301 A N 0.070 122.815 122.820 -0.124 0.000 2.396 301 A HA 0.381 4.728 4.320 0.045 0.000 0.279 301 A C 0.470 178.038 177.584 -0.026 0.000 1.165 301 A CA -0.237 51.770 52.037 -0.050 0.000 0.824 301 A CB -1.019 17.965 19.000 -0.027 0.000 1.100 301 A HN 0.218 nan 8.150 nan 0.000 0.516 302 I N 0.055 120.626 120.570 0.001 0.000 2.750 302 I HA 0.726 4.923 4.170 0.045 0.000 0.308 302 I C -0.218 175.932 176.117 0.056 0.000 1.016 302 I CA -1.177 60.142 61.300 0.033 0.000 1.098 302 I CB 1.859 39.883 38.000 0.040 0.000 1.279 302 I HN 0.611 nan 8.210 nan 0.000 0.454 303 D N 2.142 122.597 120.400 0.092 0.000 2.478 303 D HA 0.059 4.726 4.640 0.045 0.000 0.274 303 D C 0.923 177.252 176.300 0.048 0.000 1.234 303 D CA -0.266 53.783 54.000 0.082 0.000 1.069 303 D CB 0.291 41.178 40.800 0.144 0.000 1.113 303 D HN 0.801 nan 8.370 nan 0.000 0.571 304 E N -1.032 119.123 120.200 -0.075 0.000 2.265 304 E HA -0.257 4.120 4.350 0.045 0.000 0.196 304 E C 1.082 177.586 176.600 -0.159 0.000 0.996 304 E CA 1.016 57.306 56.400 -0.183 0.000 0.832 304 E CB -0.558 28.928 29.700 -0.357 0.000 0.756 304 E HN 0.553 nan 8.360 nan 0.000 0.491 305 Y N 0.305 120.706 120.300 0.168 0.000 2.523 305 Y HA 0.269 4.846 4.550 0.045 0.000 0.279 305 Y C 1.856 177.957 175.900 0.335 0.000 1.139 305 Y CA 0.543 58.790 58.100 0.245 0.000 1.296 305 Y CB 0.690 39.295 38.460 0.243 0.000 1.045 305 Y HN 0.277 nan 8.280 nan 0.000 0.538 306 G N 0.103 109.112 108.800 0.348 0.000 2.176 306 G HA2 -0.256 3.731 3.960 0.045 0.000 0.232 306 G HA3 -0.256 3.731 3.960 0.045 0.000 0.232 306 G C -0.178 174.809 174.900 0.146 0.000 0.986 306 G CA -0.207 45.032 45.100 0.231 0.000 0.643 306 G HN 0.447 nan 8.290 nan 0.000 0.522 307 N N 0.530 119.350 118.700 0.200 0.000 2.473 307 N HA 0.493 5.260 4.740 0.045 0.000 0.291 307 N C 0.238 175.803 175.510 0.092 0.000 1.083 307 N CA 0.087 53.205 53.050 0.113 0.000 0.951 307 N CB 1.333 39.902 38.487 0.136 0.000 1.164 307 N HN 0.149 nan 8.380 nan 0.000 0.480 308 S N 1.767 117.485 115.700 0.030 0.000 2.596 308 S HA -0.048 4.449 4.470 0.045 0.000 0.298 308 S C 1.072 175.695 174.600 0.040 0.000 1.255 308 S CA -0.491 57.710 58.200 0.002 0.000 1.083 308 S CB 0.086 63.256 63.200 -0.049 0.000 0.837 308 S HN 0.491 nan 8.310 nan 0.000 0.499 309 L N 6.266 127.510 121.223 0.036 0.000 1.988 309 L HA -0.008 4.359 4.340 0.045 0.000 0.207 309 L C 2.767 179.641 176.870 0.007 0.000 1.071 309 L CA 2.764 57.633 54.840 0.050 0.000 0.744 309 L CB -1.380 40.719 42.059 0.065 0.000 0.893 309 L HN 0.939 nan 8.230 nan 0.000 0.433 310 T N -3.759 110.796 114.554 0.003 0.000 2.904 310 T HA 0.006 4.383 4.350 0.045 0.000 0.267 310 T C 1.914 176.569 174.700 -0.076 0.000 1.059 310 T CA 0.690 62.781 62.100 -0.015 0.000 1.137 310 T CB -1.198 67.702 68.868 0.053 0.000 0.879 310 T HN 0.380 nan 8.240 nan 0.000 0.467 311 G N 1.561 110.328 108.800 -0.055 0.000 2.408 311 G HA2 0.311 4.298 3.960 0.045 0.000 0.217 311 G HA3 0.311 4.298 3.960 0.045 0.000 0.217 311 G C 0.915 175.794 174.900 -0.036 0.000 1.150 311 G CA 0.246 45.319 45.100 -0.045 0.000 0.776 311 G HN 0.801 nan 8.290 nan 0.000 0.542 315 L N 1.879 123.027 121.223 -0.125 0.000 2.017 315 L HA -0.182 4.185 4.340 0.045 0.000 0.208 315 L C 2.280 179.093 176.870 -0.094 0.000 1.073 315 L CA 2.699 57.515 54.840 -0.040 0.000 0.745 315 L CB -0.635 41.455 42.059 0.051 0.000 0.894 315 L HN 0.276 nan 8.230 nan 0.000 0.432 316 K N -1.329 118.978 120.400 -0.154 0.000 2.063 316 K HA -0.238 4.109 4.320 0.045 0.000 0.208 316 K C 1.037 177.484 176.600 -0.255 0.000 1.048 316 K CA 1.128 57.304 56.287 -0.186 0.000 0.928 316 K CB -0.307 32.050 32.500 -0.238 0.000 0.713 316 K HN 0.523 nan 8.250 nan 0.000 0.442 320 Q N 0.380 120.078 119.800 -0.170 0.000 2.016 320 Q HA -0.171 4.196 4.340 0.045 0.000 0.200 320 Q C 1.781 177.676 176.000 -0.175 0.000 0.978 320 Q CA 2.064 57.759 55.803 -0.179 0.000 0.833 320 Q CB -0.310 28.256 28.738 -0.287 0.000 0.895 320 Q HN 0.716 nan 8.270 nan 0.000 0.427 321 E N -0.164 119.832 120.200 -0.340 0.000 2.058 321 E HA -0.165 4.213 4.350 0.045 0.000 0.194 321 E C 1.121 177.768 176.600 0.079 0.000 0.997 321 E CA 1.193 57.447 56.400 -0.243 0.000 0.801 321 E CB -0.086 29.329 29.700 -0.476 0.000 0.746 321 E HN 0.353 nan 8.360 nan 0.000 0.450 322 W N 1.112 122.483 121.300 0.119 0.000 3.316 322 W HA 0.292 4.979 4.660 0.045 0.000 0.327 322 W C -0.441 176.138 176.519 0.099 0.000 1.232 322 W CA 0.160 57.596 57.345 0.152 0.000 1.805 322 W CB -0.596 29.013 29.460 0.248 0.000 1.090 322 W HN 0.124 nan 8.180 nan 0.000 0.654 323 E N 0.324 120.663 120.200 0.231 0.000 2.240 323 E HA -0.232 4.145 4.350 0.045 0.000 0.194 323 E C 0.713 177.406 176.600 0.155 0.000 1.385 323 E CA 0.158 56.647 56.400 0.148 0.000 0.686 323 E CB -1.526 28.249 29.700 0.125 0.000 1.125 323 E HN 0.291 nan 8.360 nan 0.000 0.359 324 L N -0.486 120.828 121.223 0.152 0.000 2.477 324 L HA 0.072 4.440 4.340 0.045 0.000 0.220 324 L C 1.423 178.325 176.870 0.054 0.000 1.106 324 L CA -0.051 54.865 54.840 0.126 0.000 0.851 324 L CB 0.155 42.304 42.059 0.150 0.000 0.994 324 L HN 0.173 nan 8.230 nan 0.000 0.462 325 S N 1.397 117.128 115.700 0.052 0.000 2.573 325 S HA -0.040 4.457 4.470 0.045 0.000 0.297 325 S C 1.309 175.874 174.600 -0.059 0.000 1.280 325 S CA -0.261 57.954 58.200 0.026 0.000 1.061 325 S CB 0.361 63.624 63.200 0.105 0.000 0.812 325 S HN 0.367 nan 8.310 nan 0.000 0.500 326 I N 2.133 122.558 120.570 -0.241 0.000 3.684 326 I HA 0.287 4.485 4.170 0.045 0.000 0.304 326 I C 0.024 175.904 176.117 -0.395 0.000 1.278 326 I CA -0.221 60.878 61.300 -0.335 0.000 1.272 326 I CB -0.238 37.495 38.000 -0.445 0.000 1.029 326 I HN 0.347 nan 8.210 nan 0.000 0.458 327 F N 0.000 119.946 119.950 -0.007 0.000 2.286 327 F HA 0.000 4.554 4.527 0.045 0.000 0.279 327 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 327 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574