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 1bxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSQPDPTPEQ LNKSSQFTGV MGNLRCLYDN HFVEGTNVRS TGQLLQHDLI DATA SEQUENCE FPIKDLKLKN YDSVKTEFNS KDLATKYKNK DVDIFGSNYY YNcYYXXXXX DATA SEQUENCE XXXXXKTcMY GGVTEHHRNQ IEGKFPNITV KVYEDNENIL SFDITTNKKQ DATA SEQUENCE VTVQELDCKT RKILVSRKNL YEFNNSPYET GYIKFIESSG DSFWYDMMPA DATA SEQUENCE PGAIFDQSKY LMLYNDNKTV SSSAIAIEVH LTKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.054 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 S N 0.924 116.663 115.700 0.065 0.000 2.627 2 S HA 0.700 5.173 4.470 0.005 0.000 0.283 2 S C -1.312 173.348 174.600 0.101 0.000 1.127 2 S CA -0.613 57.649 58.200 0.104 0.000 0.863 2 S CB 2.087 65.357 63.200 0.116 0.000 1.121 2 S HN 0.583 nan 8.310 nan 0.000 0.479 3 Q N 0.954 120.838 119.800 0.141 0.000 2.267 3 Q HA 0.420 4.763 4.340 0.005 0.000 0.255 3 Q C -2.510 173.613 176.000 0.206 0.000 0.923 3 Q CA -2.032 53.854 55.803 0.138 0.000 0.925 3 Q CB 0.434 29.226 28.738 0.090 0.000 1.195 3 Q HN 0.413 nan 8.270 nan 0.000 0.417 4 P HA 0.022 nan 4.420 nan 0.000 0.268 4 P C -0.989 176.467 177.300 0.260 0.000 1.204 4 P CA -0.105 63.092 63.100 0.162 0.000 0.768 4 P CB 0.513 32.280 31.700 0.111 0.000 0.842 5 D N 3.382 123.826 120.400 0.074 0.000 2.390 5 D HA 0.059 4.702 4.640 0.005 0.000 0.236 5 D C -1.895 174.173 176.300 -0.386 0.000 1.189 5 D CA -0.686 53.198 54.000 -0.194 0.000 0.887 5 D CB -0.410 40.247 40.800 -0.239 0.000 1.198 5 D HN 0.300 nan 8.370 nan 0.000 0.444 6 P HA 0.075 nan 4.420 nan 0.000 0.278 6 P C -0.270 176.711 177.300 -0.532 0.000 1.238 6 P CA -0.364 62.158 63.100 -0.964 0.000 0.794 6 P CB 0.843 31.368 31.700 -1.957 0.000 0.955 7 T N 2.485 116.870 114.554 -0.280 0.000 2.918 7 T HA 0.309 4.662 4.350 0.005 0.000 0.283 7 T C -1.554 173.053 174.700 -0.154 0.000 1.001 7 T CA -2.292 59.705 62.100 -0.171 0.000 1.041 7 T CB 0.213 69.032 68.868 -0.082 0.000 1.028 7 T HN 0.163 nan 8.240 nan 0.000 0.511 8 P HA -0.086 nan 4.420 nan 0.000 0.216 8 P C 0.789 178.072 177.300 -0.028 0.000 1.154 8 P CA 1.205 64.270 63.100 -0.058 0.000 0.865 8 P CB 0.135 31.815 31.700 -0.033 0.000 0.789 9 E N -1.003 119.185 120.200 -0.020 0.000 2.418 9 E HA -0.110 4.243 4.350 0.005 0.000 0.197 9 E C 1.732 178.346 176.600 0.024 0.000 1.026 9 E CA 0.665 57.070 56.400 0.007 0.000 0.862 9 E CB -0.592 29.113 29.700 0.008 0.000 0.799 9 E HN 0.412 nan 8.360 nan 0.000 0.518 10 Q N -0.268 119.536 119.800 0.008 0.000 2.360 10 Q HA 0.189 4.532 4.340 0.005 0.000 0.202 10 Q C -0.314 175.744 176.000 0.096 0.000 0.915 10 Q CA 0.023 55.863 55.803 0.062 0.000 0.943 10 Q CB 0.420 29.200 28.738 0.070 0.000 1.064 10 Q HN 0.228 nan 8.270 nan 0.000 0.511 11 L N 0.998 122.250 121.223 0.048 0.000 2.334 11 L HA 0.362 4.705 4.340 0.005 0.000 0.276 11 L C -0.202 176.740 176.870 0.120 0.000 1.014 11 L CA -1.058 53.838 54.840 0.093 0.000 0.815 11 L CB 1.263 43.348 42.059 0.045 0.000 1.268 11 L HN 0.001 nan 8.230 nan 0.000 0.428 12 N N 1.696 120.492 118.700 0.160 0.000 2.492 12 N HA 0.103 4.846 4.740 0.005 0.000 0.260 12 N C -0.541 175.053 175.510 0.139 0.000 1.215 12 N CA -0.099 53.042 53.050 0.151 0.000 0.923 12 N CB 0.748 39.339 38.487 0.173 0.000 1.092 12 N HN 0.312 nan 8.380 nan 0.000 0.448 13 K N 0.419 120.896 120.400 0.129 0.000 2.234 13 K HA 0.179 4.502 4.320 0.005 0.000 0.277 13 K C 1.043 177.730 176.600 0.144 0.000 1.038 13 K CA -0.418 55.942 56.287 0.122 0.000 0.888 13 K CB 0.766 33.327 32.500 0.101 0.000 1.091 13 K HN 0.529 nan 8.250 nan 0.000 0.467 14 S N 0.843 116.631 115.700 0.147 0.000 2.399 14 S HA -0.214 4.259 4.470 0.005 0.000 0.231 14 S C 1.773 176.484 174.600 0.184 0.000 1.022 14 S CA 1.462 59.764 58.200 0.171 0.000 0.983 14 S CB -0.415 62.879 63.200 0.157 0.000 0.803 14 S HN 0.572 nan 8.310 nan 0.000 0.480 15 S N 1.452 117.229 115.700 0.130 0.000 2.469 15 S HA -0.102 4.371 4.470 0.005 0.000 0.238 15 S C 1.673 176.330 174.600 0.095 0.000 0.998 15 S CA 0.834 59.093 58.200 0.097 0.000 0.957 15 S CB -0.616 62.626 63.200 0.070 0.000 0.764 15 S HN 0.728 nan 8.310 nan 0.000 0.514 16 Q N -0.374 119.501 119.800 0.126 0.000 2.319 16 Q HA 0.336 4.679 4.340 0.005 0.000 0.202 16 Q C -0.564 175.530 176.000 0.157 0.000 0.896 16 Q CA -0.210 55.662 55.803 0.114 0.000 0.942 16 Q CB 0.236 29.040 28.738 0.110 0.000 1.083 16 Q HN 0.686 nan 8.270 nan 0.000 0.510 17 F N 1.174 121.147 119.950 0.037 0.000 2.404 17 F HA 0.198 4.728 4.527 0.005 0.000 0.354 17 F C 0.813 176.620 175.800 0.012 0.000 1.122 17 F CA -0.368 57.651 58.000 0.031 0.000 1.080 17 F CB 1.286 40.302 39.000 0.026 0.000 1.131 17 F HN -0.133 nan 8.300 nan 0.000 0.471 18 T N 1.610 115.757 114.554 -0.679 0.000 3.054 18 T HA 0.391 4.744 4.350 0.005 0.000 0.255 18 T C 0.912 175.181 174.700 -0.719 0.000 1.035 18 T CA 0.164 61.945 62.100 -0.531 0.000 0.941 18 T CB -0.328 68.381 68.868 -0.265 0.000 1.026 18 T HN 0.649 nan 8.240 nan 0.000 0.533 19 G N 1.133 109.054 108.800 -1.465 0.000 2.494 19 G HA2 0.492 4.455 3.960 0.005 0.000 0.270 19 G HA3 0.492 4.455 3.960 0.005 0.000 0.270 19 G C -0.722 173.929 174.900 -0.415 0.000 1.423 19 G CA -0.600 44.015 45.100 -0.809 0.000 1.055 19 G HN 0.289 nan 8.290 nan 0.000 0.536 20 V N 1.021 120.864 119.914 -0.118 0.000 2.353 20 V HA 0.080 4.203 4.120 0.005 0.000 0.264 20 V C 1.276 177.328 176.094 -0.071 0.000 1.049 20 V CA -0.247 61.924 62.300 -0.215 0.000 0.896 20 V CB 1.041 32.616 31.823 -0.413 0.000 1.025 20 V HN 0.703 nan 8.190 nan 0.000 0.475 21 M N 4.691 124.285 119.600 -0.011 0.000 2.435 21 M HA -0.018 4.465 4.480 0.005 0.000 0.262 21 M C 1.894 178.020 176.300 -0.290 0.000 1.065 21 M CA 1.931 57.150 55.300 -0.134 0.000 1.076 21 M CB -0.509 32.072 32.600 -0.030 0.000 1.403 21 M HN 0.674 nan 8.290 nan 0.000 0.454 22 G N -0.274 108.331 108.800 -0.324 0.000 2.470 22 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 22 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 22 G C 1.365 176.165 174.900 -0.168 0.000 1.121 22 G CA 0.772 45.746 45.100 -0.209 0.000 0.766 22 G HN 0.476 nan 8.290 nan 0.000 0.553 23 N N -0.089 118.482 118.700 -0.215 0.000 2.396 23 N HA -0.029 4.714 4.740 0.005 0.000 0.180 23 N C 1.856 177.240 175.510 -0.210 0.000 1.028 23 N CA 0.523 53.506 53.050 -0.112 0.000 0.893 23 N CB 0.023 38.532 38.487 0.037 0.000 0.967 23 N HN 0.368 nan 8.380 nan 0.000 0.440 24 L N 0.756 121.605 121.223 -0.624 0.000 2.253 24 L HA 0.204 4.547 4.340 0.005 0.000 0.205 24 L C 2.170 178.759 176.870 -0.468 0.000 1.078 24 L CA 1.143 55.464 54.840 -0.865 0.000 0.805 24 L CB -0.489 40.595 42.059 -1.624 0.000 0.963 24 L HN -0.103 nan 8.230 nan 0.000 0.459 25 R N -0.120 120.161 120.500 -0.365 0.000 2.091 25 R HA -0.210 4.133 4.340 0.005 0.000 0.238 25 R C 2.474 178.830 176.300 0.093 0.000 1.136 25 R CA 2.007 58.102 56.100 -0.008 0.000 0.959 25 R CB -0.772 29.583 30.300 0.092 0.000 0.856 25 R HN 0.734 nan 8.270 nan 0.000 0.437 26 C N -0.407 118.906 119.300 0.022 0.000 2.430 26 C HA 0.094 4.557 4.460 0.005 0.000 0.288 26 C C 2.172 177.172 174.990 0.016 0.000 1.448 26 C CA -0.070 58.967 59.018 0.032 0.000 1.784 26 C CB -1.161 26.599 27.740 0.034 0.000 1.776 26 C HN 0.457 nan 8.230 nan 0.000 0.547 27 L N -1.880 119.350 121.223 0.011 0.000 2.492 27 L HA 0.117 4.460 4.340 0.005 0.000 0.223 27 L C 1.480 178.218 176.870 -0.220 0.000 1.132 27 L CA 1.107 55.880 54.840 -0.112 0.000 0.850 27 L CB -0.265 41.686 42.059 -0.181 0.000 0.966 27 L HN 0.340 nan 8.230 nan 0.000 0.454 28 Y N -1.908 118.540 120.300 0.246 0.000 2.610 28 Y HA 0.033 4.586 4.550 0.005 0.000 0.254 28 Y C 1.523 177.547 175.900 0.208 0.000 1.110 28 Y CA -0.630 57.712 58.100 0.403 0.000 1.238 28 Y CB 0.271 39.026 38.460 0.492 0.000 1.322 28 Y HN 0.151 nan 8.280 nan 0.000 0.547 29 D N -0.798 119.697 120.400 0.159 0.000 2.338 29 D HA -0.024 4.619 4.640 0.005 0.000 0.208 29 D C 0.703 176.942 176.300 -0.103 0.000 0.997 29 D CA 0.570 54.616 54.000 0.077 0.000 0.880 29 D CB -0.214 40.640 40.800 0.089 0.000 0.980 29 D HN 0.317 nan 8.370 nan 0.000 0.509 30 N N -0.407 118.131 118.700 -0.269 0.000 2.929 30 N HA -0.003 4.739 4.740 0.005 0.000 0.301 30 N C 0.151 175.276 175.510 -0.641 0.000 1.344 30 N CA -0.352 52.422 53.050 -0.460 0.000 0.726 30 N CB -0.318 37.897 38.487 -0.454 0.000 1.192 30 N HN -0.047 nan 8.380 nan 0.000 0.444 31 H N -0.850 118.014 119.070 -0.344 0.000 2.546 31 H HA 0.409 4.969 4.556 0.006 0.000 0.365 31 H C -0.640 174.335 175.328 -0.587 0.000 1.220 31 H CA 0.043 55.873 56.048 -0.363 0.000 1.386 31 H CB 0.428 30.115 29.762 -0.126 0.000 1.510 31 H HN 0.323 nan 8.280 nan 0.000 0.591 32 F N -0.813 119.156 119.950 0.032 0.000 2.561 32 F HA 0.238 4.767 4.527 0.004 0.000 0.321 32 F C 0.183 175.828 175.800 -0.259 0.000 1.065 32 F CA -1.098 56.792 58.000 -0.183 0.000 0.934 32 F CB 1.127 39.858 39.000 -0.447 0.000 1.215 32 F HN 0.106 nan 8.300 nan 0.000 0.471 33 V N 1.969 121.853 119.914 -0.050 0.000 2.599 33 V HA 0.071 4.194 4.120 0.005 0.000 0.300 33 V C -0.189 175.761 176.094 -0.241 0.000 1.034 33 V CA 0.205 62.455 62.300 -0.085 0.000 1.115 33 V CB 0.275 31.999 31.823 -0.165 0.000 0.934 33 V HN 0.694 nan 8.190 nan 0.000 0.485 34 E N 2.554 122.672 120.200 -0.138 0.000 2.290 34 E HA 0.645 4.998 4.350 0.005 0.000 0.274 34 E C -0.196 176.374 176.600 -0.049 0.000 0.889 34 E CA -0.515 55.806 56.400 -0.132 0.000 0.760 34 E CB 2.369 32.008 29.700 -0.101 0.000 1.206 34 E HN 0.831 nan 8.360 nan 0.000 0.419 35 G N 1.099 109.866 108.800 -0.055 0.000 2.638 35 G HA2 0.532 4.495 3.960 0.005 0.000 0.302 35 G HA3 0.532 4.495 3.960 0.005 0.000 0.302 35 G C -0.924 173.952 174.900 -0.040 0.000 1.365 35 G CA -0.326 44.740 45.100 -0.056 0.000 0.987 35 G HN 0.263 nan 8.290 nan 0.000 0.495 36 T N 1.151 115.689 114.554 -0.027 0.000 2.809 36 T HA 0.351 4.704 4.350 0.005 0.000 0.284 36 T C 0.299 174.924 174.700 -0.126 0.000 0.992 36 T CA -0.228 61.867 62.100 -0.008 0.000 0.957 36 T CB 1.022 69.916 68.868 0.042 0.000 0.942 36 T HN 0.847 nan 8.240 nan 0.000 0.439 37 N N 2.053 120.602 118.700 -0.252 0.000 2.671 37 N HA -0.160 4.583 4.740 0.005 0.000 0.261 37 N C -0.323 175.056 175.510 -0.218 0.000 1.053 37 N CA 0.817 53.559 53.050 -0.513 0.000 0.732 37 N CB -1.202 36.758 38.487 -0.878 0.000 0.887 37 N HN 0.550 nan 8.380 nan 0.000 0.546 38 V N -1.443 118.403 119.914 -0.113 0.000 3.096 38 V HA 0.808 4.931 4.120 0.005 0.000 0.319 38 V C 0.491 176.646 176.094 0.103 0.000 1.103 38 V CA -0.995 61.305 62.300 -0.000 0.000 1.016 38 V CB 2.237 34.077 31.823 0.029 0.000 1.090 38 V HN 0.250 nan 8.190 nan 0.000 0.449 39 R N 0.846 121.449 120.500 0.171 0.000 2.621 39 R HA 0.504 4.847 4.340 0.005 0.000 0.292 39 R C -0.310 176.099 176.300 0.180 0.000 0.969 39 R CA -0.415 55.801 56.100 0.193 0.000 0.887 39 R CB 2.133 32.489 30.300 0.094 0.000 1.180 39 R HN 0.978 nan 8.270 nan 0.000 0.450 40 S N 0.471 116.209 115.700 0.064 0.000 2.552 40 S HA -0.037 4.436 4.470 0.005 0.000 0.289 40 S C 1.261 175.741 174.600 -0.200 0.000 1.304 40 S CA 0.338 58.303 58.200 -0.391 0.000 1.063 40 S CB 0.486 63.364 63.200 -0.538 0.000 0.848 40 S HN 0.655 nan 8.310 nan 0.000 0.499 41 T N 1.543 115.961 114.554 -0.227 0.000 3.054 41 T HA 0.561 4.914 4.350 0.005 0.000 0.255 41 T C 0.772 175.386 174.700 -0.144 0.000 1.035 41 T CA 0.197 62.219 62.100 -0.129 0.000 0.941 41 T CB 0.150 68.969 68.868 -0.082 0.000 1.026 41 T HN 0.973 nan 8.240 nan 0.000 0.533 42 G N 0.597 109.268 108.800 -0.214 0.000 2.323 42 G HA2 0.508 4.471 3.960 0.005 0.000 0.291 42 G HA3 0.508 4.471 3.960 0.005 0.000 0.291 42 G C -2.355 172.403 174.900 -0.236 0.000 1.278 42 G CA -0.443 44.549 45.100 -0.180 0.000 0.860 42 G HN 0.710 nan 8.290 nan 0.000 0.504 43 Q N -1.472 118.217 119.800 -0.185 0.000 2.666 43 Q HA 0.504 4.847 4.340 0.005 0.000 0.276 43 Q C -0.775 175.150 176.000 -0.125 0.000 0.952 43 Q CA -0.838 54.851 55.803 -0.191 0.000 0.850 43 Q CB 1.262 29.911 28.738 -0.148 0.000 1.512 43 Q HN 1.068 nan 8.270 nan 0.000 0.395 44 L N 0.953 122.101 121.223 -0.125 0.000 2.130 44 L HA 0.331 4.674 4.340 0.005 0.000 0.200 44 L C -0.170 176.678 176.870 -0.037 0.000 1.075 44 L CA 1.516 56.325 54.840 -0.052 0.000 0.768 44 L CB 0.142 42.190 42.059 -0.017 0.000 0.933 44 L HN 0.733 nan 8.230 nan 0.000 0.451 45 L N -1.657 119.520 121.223 -0.077 0.000 2.242 45 L HA 0.345 4.688 4.340 0.005 0.000 0.261 45 L C 1.135 177.989 176.870 -0.026 0.000 1.052 45 L CA -0.084 54.732 54.840 -0.041 0.000 0.972 45 L CB 0.611 42.633 42.059 -0.060 0.000 1.562 45 L HN 0.040 nan 8.230 nan 0.000 0.509 46 Q N -0.160 119.680 119.800 0.066 0.000 2.403 46 Q HA 0.027 4.370 4.340 0.005 0.000 0.203 46 Q C -0.225 175.887 176.000 0.186 0.000 0.932 46 Q CA 0.413 56.280 55.803 0.106 0.000 0.945 46 Q CB 0.112 28.922 28.738 0.121 0.000 1.045 46 Q HN 0.540 nan 8.270 nan 0.000 0.511 47 H N -1.518 117.613 119.070 0.101 0.000 2.665 47 H HA 0.266 4.825 4.556 0.005 0.000 0.248 47 H C -1.023 174.454 175.328 0.249 0.000 1.175 47 H CA -0.342 55.815 56.048 0.182 0.000 0.952 47 H CB 0.098 29.958 29.762 0.162 0.000 1.883 47 H HN 0.143 nan 8.280 nan 0.000 0.623 48 D N 0.366 120.751 120.400 -0.025 0.000 2.559 48 D HA 0.611 5.254 4.640 0.005 0.000 0.250 48 D C -0.951 175.339 176.300 -0.017 0.000 1.135 48 D CA -0.812 53.150 54.000 -0.063 0.000 0.955 48 D CB 2.157 42.800 40.800 -0.262 0.000 1.442 48 D HN 0.130 nan 8.370 nan 0.000 0.471 49 L N 0.001 121.164 121.223 -0.100 0.000 2.472 49 L HA 0.505 4.848 4.340 0.005 0.000 0.260 49 L C -1.082 175.480 176.870 -0.512 0.000 0.963 49 L CA -0.963 53.717 54.840 -0.268 0.000 0.829 49 L CB 2.151 44.117 42.059 -0.155 0.000 1.348 49 L HN 0.464 nan 8.230 nan 0.000 0.408 50 I N 1.926 122.102 120.570 -0.656 0.000 2.377 50 I HA 0.447 4.620 4.170 0.005 0.000 0.293 50 I C -1.036 174.658 176.117 -0.705 0.000 0.987 50 I CA -0.232 60.692 61.300 -0.627 0.000 1.185 50 I CB 1.456 39.109 38.000 -0.579 0.000 1.341 50 I HN 0.256 nan 8.210 nan 0.000 0.455 51 F N 6.187 126.036 119.950 -0.168 0.000 2.532 51 F HA 0.423 4.952 4.527 0.004 0.000 0.321 51 F C -1.938 173.829 175.800 -0.056 0.000 1.089 51 F CA -2.250 55.696 58.000 -0.090 0.000 0.926 51 F CB 1.502 40.455 39.000 -0.079 0.000 1.168 51 F HN 0.285 nan 8.300 nan 0.000 0.459 52 P HA 0.140 nan 4.420 nan 0.000 0.225 52 P C -0.363 177.006 177.300 0.116 0.000 1.768 52 P CA 0.516 63.676 63.100 0.100 0.000 0.943 52 P CB -0.450 31.288 31.700 0.063 0.000 1.936 53 I N 0.475 121.135 120.570 0.149 0.000 2.301 53 I HA 0.264 4.437 4.170 0.005 0.000 0.292 53 I C 1.104 177.355 176.117 0.222 0.000 1.046 53 I CA -0.514 60.877 61.300 0.152 0.000 1.282 53 I CB 0.708 38.789 38.000 0.134 0.000 1.409 53 I HN -0.018 nan 8.210 nan 0.000 0.484 54 K N 4.056 124.523 120.400 0.111 0.000 2.118 54 K HA 0.230 4.553 4.320 0.005 0.000 0.267 54 K C -0.385 176.129 176.600 -0.143 0.000 0.991 54 K CA -0.701 55.597 56.287 0.019 0.000 0.916 54 K CB 0.932 33.426 32.500 -0.011 0.000 1.041 54 K HN 0.592 nan 8.250 nan 0.000 0.455 55 D N 2.951 123.075 120.400 -0.461 0.000 2.453 55 D HA 0.111 4.754 4.640 0.005 0.000 0.223 55 D C 0.743 176.867 176.300 -0.294 0.000 1.183 55 D CA -0.601 53.025 54.000 -0.622 0.000 0.933 55 D CB 0.288 40.428 40.800 -1.100 0.000 1.038 55 D HN 0.327 nan 8.370 nan 0.000 0.513 56 L N 3.310 124.421 121.223 -0.186 0.000 2.156 56 L HA -0.061 4.282 4.340 0.005 0.000 0.208 56 L C 2.631 179.428 176.870 -0.122 0.000 1.095 56 L CA 1.207 55.974 54.840 -0.123 0.000 0.770 56 L CB -1.685 40.322 42.059 -0.086 0.000 0.914 56 L HN 0.449 nan 8.230 nan 0.000 0.439 57 K N 0.721 121.031 120.400 -0.149 0.000 1.973 57 K HA -0.041 4.282 4.320 0.005 0.000 0.212 57 K C 1.900 178.447 176.600 -0.088 0.000 1.047 57 K CA 1.894 58.101 56.287 -0.135 0.000 0.937 57 K CB -0.888 31.482 32.500 -0.217 0.000 0.721 57 K HN 0.423 nan 8.250 nan 0.000 0.440 58 L N -1.137 120.032 121.223 -0.091 0.000 2.766 58 L HA 0.289 4.632 4.340 0.005 0.000 0.242 58 L C -0.182 176.634 176.870 -0.089 0.000 1.136 58 L CA -0.322 54.484 54.840 -0.056 0.000 0.933 58 L CB 0.359 42.418 42.059 -0.001 0.000 1.241 58 L HN 0.296 nan 8.230 nan 0.000 0.522 59 K N 0.851 121.161 120.400 -0.148 0.000 3.150 59 K HA -0.231 4.092 4.320 0.005 0.000 0.267 59 K C 0.385 176.908 176.600 -0.127 0.000 1.028 59 K CA 0.622 56.821 56.287 -0.148 0.000 0.753 59 K CB -2.108 30.340 32.500 -0.087 0.000 1.288 59 K HN 0.429 nan 8.250 nan 0.000 0.473 60 N N -0.741 117.857 118.700 -0.169 0.000 2.373 60 N HA 0.061 4.804 4.740 0.005 0.000 0.181 60 N C -0.470 175.160 175.510 0.200 0.000 1.082 60 N CA 0.334 53.383 53.050 -0.001 0.000 0.885 60 N CB 0.330 38.896 38.487 0.131 0.000 0.977 60 N HN 0.483 nan 8.380 nan 0.000 0.462 61 Y N -3.510 116.856 120.300 0.110 0.000 2.565 61 Y HA 0.388 4.940 4.550 0.005 0.000 0.330 61 Y C -0.949 174.986 175.900 0.059 0.000 1.150 61 Y CA -1.244 56.920 58.100 0.106 0.000 1.055 61 Y CB 0.742 39.290 38.460 0.146 0.000 1.337 61 Y HN -0.266 nan 8.280 nan 0.000 0.457 62 D N 1.122 121.658 120.400 0.227 0.000 2.379 62 D HA 0.143 4.786 4.640 0.005 0.000 0.208 62 D C -0.060 176.359 176.300 0.198 0.000 1.065 62 D CA 1.105 55.190 54.000 0.142 0.000 0.848 62 D CB 0.835 41.683 40.800 0.079 0.000 0.949 62 D HN 0.595 nan 8.370 nan 0.000 0.509 63 S N -0.974 114.898 115.700 0.288 0.000 2.611 63 S HA 0.579 5.052 4.470 0.005 0.000 0.268 63 S C -1.222 173.485 174.600 0.179 0.000 1.156 63 S CA -0.777 57.557 58.200 0.224 0.000 0.817 63 S CB 2.078 65.388 63.200 0.184 0.000 1.122 63 S HN -0.191 nan 8.310 nan 0.000 0.466 64 V N 0.854 120.796 119.914 0.047 0.000 2.841 64 V HA 0.684 4.807 4.120 0.005 0.000 0.310 64 V C -0.683 175.287 176.094 -0.208 0.000 1.090 64 V CA -0.759 61.475 62.300 -0.109 0.000 0.930 64 V CB 1.871 33.571 31.823 -0.205 0.000 1.014 64 V HN 1.065 nan 8.190 nan 0.000 0.425 65 K N 1.622 121.831 120.400 -0.317 0.000 2.323 65 K HA 0.664 4.987 4.320 0.005 0.000 0.259 65 K C -0.801 175.589 176.600 -0.350 0.000 0.947 65 K CA -0.177 55.827 56.287 -0.472 0.000 0.819 65 K CB 1.822 33.890 32.500 -0.720 0.000 1.109 65 K HN 0.825 nan 8.250 nan 0.000 0.429 66 T N 2.667 117.045 114.554 -0.292 0.000 2.855 66 T HA 0.306 4.659 4.350 0.005 0.000 0.281 66 T C -1.161 173.237 174.700 -0.504 0.000 1.007 66 T CA -0.522 61.345 62.100 -0.388 0.000 1.009 66 T CB 1.187 69.860 68.868 -0.326 0.000 0.983 66 T HN 0.693 nan 8.240 nan 0.000 0.455 67 E N 2.161 122.047 120.200 -0.523 0.000 2.207 67 E HA 0.600 4.953 4.350 0.005 0.000 0.270 67 E C -1.186 175.256 176.600 -0.264 0.000 0.927 67 E CA -0.611 55.613 56.400 -0.293 0.000 0.799 67 E CB 1.196 30.875 29.700 -0.036 0.000 1.172 67 E HN 0.471 nan 8.360 nan 0.000 0.404 68 F N 0.987 121.105 119.950 0.281 0.000 2.618 68 F HA 0.234 4.764 4.527 0.004 0.000 0.332 68 F C 1.257 177.196 175.800 0.233 0.000 1.061 68 F CA -1.007 57.139 58.000 0.244 0.000 0.974 68 F CB 0.785 39.903 39.000 0.198 0.000 1.310 68 F HN 0.413 nan 8.300 nan 0.000 0.491 69 N N -0.413 118.482 118.700 0.326 0.000 2.383 69 N HA 0.085 4.827 4.740 0.005 0.000 0.192 69 N C -0.381 175.176 175.510 0.078 0.000 1.141 69 N CA 0.292 53.424 53.050 0.137 0.000 0.851 69 N CB 0.586 39.110 38.487 0.062 0.000 0.976 69 N HN 0.411 nan 8.380 nan 0.000 0.465 70 S N -1.259 114.534 115.700 0.154 0.000 2.565 70 S HA 0.332 4.805 4.470 0.005 0.000 0.269 70 S C -0.008 174.678 174.600 0.143 0.000 1.153 70 S CA -0.814 57.437 58.200 0.085 0.000 0.835 70 S CB 1.082 64.303 63.200 0.035 0.000 1.122 70 S HN 0.021 nan 8.310 nan 0.000 0.462 71 K N 0.880 121.337 120.400 0.094 0.000 2.103 71 K HA -0.040 4.283 4.320 0.005 0.000 0.204 71 K C 0.806 177.414 176.600 0.012 0.000 1.052 71 K CA 1.320 57.662 56.287 0.092 0.000 0.945 71 K CB -0.181 32.356 32.500 0.061 0.000 0.722 71 K HN 0.531 nan 8.250 nan 0.000 0.443 72 D N 1.290 121.677 120.400 -0.022 0.000 2.104 72 D HA -0.157 4.486 4.640 0.005 0.000 0.194 72 D C 1.917 178.126 176.300 -0.152 0.000 0.994 72 D CA 1.025 54.980 54.000 -0.074 0.000 0.830 72 D CB -0.143 40.617 40.800 -0.066 0.000 0.959 72 D HN 0.106 nan 8.370 nan 0.000 0.452 73 L N 0.512 121.627 121.223 -0.181 0.000 2.046 73 L HA -0.173 4.170 4.340 0.005 0.000 0.208 73 L C 2.501 179.017 176.870 -0.591 0.000 1.077 73 L CA 1.199 55.801 54.840 -0.398 0.000 0.747 73 L CB -0.318 41.485 42.059 -0.428 0.000 0.896 73 L HN -0.016 nan 8.230 nan 0.000 0.432 74 A N -0.619 121.976 122.820 -0.375 0.000 1.930 74 A HA -0.192 4.131 4.320 0.005 0.000 0.217 74 A C 2.447 179.988 177.584 -0.072 0.000 1.175 74 A CA 2.219 54.181 52.037 -0.127 0.000 0.627 74 A CB -1.207 17.888 19.000 0.159 0.000 0.815 74 A HN 0.489 nan 8.150 nan 0.000 0.443 75 T N -0.631 113.868 114.554 -0.092 0.000 2.821 75 T HA -0.134 4.219 4.350 0.005 0.000 0.267 75 T C 1.980 176.599 174.700 -0.133 0.000 1.046 75 T CA 1.873 63.924 62.100 -0.081 0.000 1.139 75 T CB -0.291 68.535 68.868 -0.070 0.000 0.871 75 T HN 0.442 nan 8.240 nan 0.000 0.454 76 K N -0.553 119.696 120.400 -0.250 0.000 2.032 76 K HA -0.102 4.221 4.320 0.005 0.000 0.209 76 K C 1.202 177.548 176.600 -0.423 0.000 1.048 76 K CA 1.462 57.505 56.287 -0.407 0.000 0.927 76 K CB -0.167 31.935 32.500 -0.663 0.000 0.712 76 K HN 0.601 nan 8.250 nan 0.000 0.441 77 Y N 0.494 120.749 120.300 -0.076 0.000 2.457 77 Y HA 0.134 4.687 4.550 0.005 0.000 0.263 77 Y C 1.866 177.811 175.900 0.075 0.000 1.164 77 Y CA 0.021 58.137 58.100 0.026 0.000 1.274 77 Y CB 0.143 38.654 38.460 0.085 0.000 1.097 77 Y HN 0.048 nan 8.280 nan 0.000 0.523 78 K N 1.451 121.920 120.400 0.115 0.000 2.034 78 K HA -0.240 4.083 4.320 0.005 0.000 0.214 78 K C 0.279 176.916 176.600 0.061 0.000 1.051 78 K CA 2.363 58.686 56.287 0.061 0.000 0.931 78 K CB -0.207 32.295 32.500 0.005 0.000 0.715 78 K HN 0.345 nan 8.250 nan 0.000 0.446 79 N N -0.008 118.727 118.700 0.059 0.000 2.328 79 N HA 0.097 4.840 4.740 0.005 0.000 0.247 79 N C -1.286 174.280 175.510 0.092 0.000 1.165 79 N CA -0.241 52.845 53.050 0.059 0.000 0.873 79 N CB 0.929 39.434 38.487 0.030 0.000 1.125 79 N HN 0.054 nan 8.380 nan 0.000 0.513 80 K N 0.309 120.794 120.400 0.143 0.000 2.221 80 K HA 0.294 4.617 4.320 0.005 0.000 0.243 80 K C -1.009 175.694 176.600 0.172 0.000 0.968 80 K CA -0.858 55.529 56.287 0.166 0.000 0.846 80 K CB 1.416 34.031 32.500 0.192 0.000 1.141 80 K HN -0.008 nan 8.250 nan 0.000 0.434 81 D N 2.299 122.778 120.400 0.131 0.000 2.317 81 D HA 0.190 4.833 4.640 0.005 0.000 0.252 81 D C -0.164 176.139 176.300 0.005 0.000 1.174 81 D CA -0.061 53.951 54.000 0.020 0.000 0.866 81 D CB 1.288 42.023 40.800 -0.109 0.000 1.127 81 D HN 0.292 nan 8.370 nan 0.000 0.467 82 V N -0.465 119.448 119.914 -0.001 0.000 3.141 82 V HA 0.636 4.759 4.120 0.005 0.000 0.312 82 V C -0.753 175.284 176.094 -0.095 0.000 1.157 82 V CA -0.983 61.298 62.300 -0.030 0.000 1.041 82 V CB 2.767 34.542 31.823 -0.080 0.000 1.071 82 V HN 0.151 nan 8.190 nan 0.000 0.441 83 D N 0.713 121.056 120.400 -0.096 0.000 2.252 83 D HA 0.771 5.414 4.640 0.005 0.000 0.245 83 D C -0.953 175.238 176.300 -0.181 0.000 1.009 83 D CA 0.056 54.008 54.000 -0.080 0.000 0.870 83 D CB 2.326 43.125 40.800 -0.002 0.000 1.251 83 D HN 0.642 nan 8.370 nan 0.000 0.460 84 I N 1.453 121.921 120.570 -0.169 0.000 2.582 84 I HA 0.448 4.621 4.170 0.005 0.000 0.292 84 I C -1.303 174.793 176.117 -0.035 0.000 1.066 84 I CA -0.789 60.390 61.300 -0.200 0.000 1.053 84 I CB 2.006 39.782 38.000 -0.373 0.000 1.241 84 I HN 0.138 nan 8.210 nan 0.000 0.421 85 F N 4.654 124.503 119.950 -0.168 0.000 2.605 85 F HA 0.801 5.331 4.527 0.004 0.000 0.320 85 F C -0.263 175.439 175.800 -0.163 0.000 1.159 85 F CA -0.289 57.637 58.000 -0.124 0.000 0.999 85 F CB 1.802 40.728 39.000 -0.124 0.000 1.258 85 F HN 0.512 nan 8.300 nan 0.000 0.464 86 G N 1.818 110.559 108.800 -0.097 0.000 2.342 86 G HA2 0.421 4.384 3.960 0.005 0.000 0.297 86 G HA3 0.421 4.384 3.960 0.005 0.000 0.297 86 G C -1.916 173.005 174.900 0.034 0.000 1.313 86 G CA -0.728 44.351 45.100 -0.035 0.000 0.830 86 G HN 0.642 nan 8.290 nan 0.000 0.506 87 S N 0.496 116.255 115.700 0.098 0.000 2.438 87 S HA 0.510 4.983 4.470 0.005 0.000 0.293 87 S C 0.229 174.894 174.600 0.109 0.000 1.141 87 S CA -0.800 57.521 58.200 0.201 0.000 1.080 87 S CB -0.060 63.229 63.200 0.149 0.000 0.978 87 S HN 0.818 nan 8.310 nan 0.000 0.479 88 N N 3.291 121.993 118.700 0.003 0.000 2.477 88 N HA 0.477 5.220 4.740 0.005 0.000 0.284 88 N C -0.986 174.466 175.510 -0.096 0.000 1.182 88 N CA -0.473 52.477 53.050 -0.166 0.000 0.949 88 N CB 0.932 39.159 38.487 -0.434 0.000 1.204 88 N HN 0.641 nan 8.380 nan 0.000 0.526 89 Y N -3.510 116.609 120.300 -0.301 0.000 2.588 89 Y HA 0.545 5.099 4.550 0.005 0.000 0.343 89 Y C -1.074 174.624 175.900 -0.337 0.000 1.065 89 Y CA -1.156 56.829 58.100 -0.191 0.000 1.038 89 Y CB 1.073 39.534 38.460 0.003 0.000 1.297 89 Y HN 0.428 nan 8.280 nan 0.000 0.467 90 Y N -0.122 120.348 120.300 0.283 0.000 2.588 90 Y HA 0.354 4.907 4.550 0.004 0.000 0.247 90 Y C -0.873 175.315 175.900 0.481 0.000 1.157 90 Y CA -0.721 57.524 58.100 0.243 0.000 1.215 90 Y CB 0.498 39.097 38.460 0.231 0.000 1.245 90 Y HN 0.537 nan 8.280 nan 0.000 0.534 91 Y N 2.220 122.786 120.300 0.444 0.000 2.717 91 Y HA 0.482 5.034 4.550 0.005 0.000 0.329 91 Y C 0.637 176.695 175.900 0.265 0.000 1.017 91 Y CA -0.705 57.562 58.100 0.280 0.000 1.275 91 Y CB 0.299 38.870 38.460 0.185 0.000 1.109 91 Y HN 0.261 nan 8.280 nan 0.000 0.511 92 N N 1.165 120.003 118.700 0.230 0.000 3.451 92 N HA -0.136 4.607 4.740 0.005 0.000 0.254 92 N C -0.886 174.779 175.510 0.258 0.000 1.080 92 N CA 0.244 53.402 53.050 0.179 0.000 0.672 92 N CB -1.628 36.947 38.487 0.147 0.000 1.159 92 N HN 0.631 nan 8.380 nan 0.000 0.587 93 c N 1.806 120.513 118.600 0.179 0.000 2.437 93 c HA 0.815 5.388 4.570 0.005 0.000 0.307 93 c C -0.442 173.676 174.090 0.047 0.000 1.093 93 c CA -0.825 55.554 56.329 0.083 0.000 1.463 93 c CB -0.963 41.489 42.510 -0.097 0.000 1.926 93 c HN 0.995 nan 8.230 nan 0.000 0.420 94 Y N 6.916 127.202 120.300 -0.024 0.000 2.376 94 Y HA 0.803 5.356 4.550 0.006 0.000 0.340 94 Y C -0.586 175.347 175.900 0.055 0.000 0.965 94 Y CA -0.247 57.808 58.100 -0.075 0.000 1.078 94 Y CB 1.218 39.657 38.460 -0.035 0.000 1.193 94 Y HN 0.820 nan 8.280 nan 0.000 0.452 107 T N 0.105 114.589 114.554 -0.117 0.000 2.927 107 T HA 0.409 4.762 4.350 0.005 0.000 0.350 107 T C -1.654 172.786 174.700 -0.433 0.000 1.746 107 T CA -0.457 61.377 62.100 -0.443 0.000 1.081 107 T CB 0.696 69.059 68.868 -0.842 0.000 1.551 107 T HN 0.664 nan 8.240 nan 0.000 0.489 108 c N 4.212 122.359 118.600 -0.757 0.000 2.630 108 c HA 1.023 5.596 4.570 0.005 0.000 0.346 108 c C -0.103 173.441 174.090 -0.910 0.000 1.245 108 c CA -0.671 55.168 56.329 -0.817 0.000 1.804 108 c CB 1.088 43.012 42.510 -0.977 0.000 2.279 108 c HN 1.080 nan 8.230 nan 0.000 0.498 109 M N 0.149 119.356 119.600 -0.656 0.000 3.147 109 M HA 0.598 5.081 4.480 0.005 0.000 0.276 109 M C -2.390 173.577 176.300 -0.556 0.000 1.211 109 M CA -0.663 54.394 55.300 -0.405 0.000 0.820 109 M CB 1.588 34.033 32.600 -0.258 0.000 1.621 109 M HN 0.572 nan 8.290 nan 0.000 0.507 110 Y N 0.282 120.582 120.300 -0.001 0.000 2.425 110 Y HA 0.699 5.252 4.550 0.005 0.000 0.344 110 Y C 0.986 176.826 175.900 -0.100 0.000 0.969 110 Y CA 0.538 58.601 58.100 -0.062 0.000 1.052 110 Y CB 1.836 40.330 38.460 0.056 0.000 1.215 110 Y HN 1.143 nan 8.280 nan 0.000 0.451 111 G N 1.739 110.466 108.800 -0.121 0.000 2.634 111 G HA2 -0.042 3.921 3.960 0.005 0.000 0.309 111 G HA3 -0.042 3.921 3.960 0.005 0.000 0.309 111 G C 1.078 175.942 174.900 -0.059 0.000 1.265 111 G CA 0.677 45.757 45.100 -0.033 0.000 0.998 111 G HN 2.022 nan 8.290 nan 0.000 0.551 112 G N -2.933 105.857 108.800 -0.018 0.000 2.155 112 G HA2 0.086 4.048 3.960 0.005 0.000 0.257 112 G HA3 0.086 4.048 3.960 0.005 0.000 0.257 112 G C 0.320 175.147 174.900 -0.122 0.000 0.983 112 G CA 1.100 46.157 45.100 -0.072 0.000 0.676 112 G HN 1.839 nan 8.290 nan 0.000 0.528 113 V N 1.350 121.177 119.914 -0.144 0.000 2.435 113 V HA 0.828 4.951 4.120 0.005 0.000 0.290 113 V C 0.492 176.307 176.094 -0.464 0.000 1.030 113 V CA 0.227 62.313 62.300 -0.357 0.000 0.881 113 V CB 1.715 33.260 31.823 -0.463 0.000 0.983 113 V HN 0.822 nan 8.190 nan 0.000 0.445 114 T N 0.646 114.995 114.554 -0.341 0.000 2.909 114 T HA 0.569 4.922 4.350 0.005 0.000 0.299 114 T C -0.633 174.032 174.700 -0.059 0.000 1.073 114 T CA -0.930 61.073 62.100 -0.162 0.000 0.999 114 T CB 1.725 70.542 68.868 -0.085 0.000 1.098 114 T HN 0.588 nan 8.240 nan 0.000 0.477 115 E N 1.193 121.465 120.200 0.119 0.000 2.414 115 E HA -0.002 4.351 4.350 0.005 0.000 0.263 115 E C 0.763 177.389 176.600 0.043 0.000 1.000 115 E CA -0.346 56.139 56.400 0.142 0.000 0.914 115 E CB 0.604 30.413 29.700 0.180 0.000 0.948 115 E HN 0.687 nan 8.360 nan 0.000 0.444 116 H N 4.098 123.104 119.070 -0.107 0.000 2.317 116 H HA -0.047 4.512 4.556 0.005 0.000 0.304 116 H C -0.023 175.223 175.328 -0.137 0.000 1.067 116 H CA 0.887 56.827 56.048 -0.181 0.000 1.352 116 H CB 0.276 29.850 29.762 -0.314 0.000 1.398 116 H HN 0.549 nan 8.280 nan 0.000 0.510 117 H N 0.846 119.984 119.070 0.114 0.000 2.886 117 H HA 0.093 4.651 4.556 0.004 0.000 0.329 117 H C 0.607 175.925 175.328 -0.016 0.000 1.044 117 H CA 0.599 56.677 56.048 0.051 0.000 1.456 117 H CB 0.504 30.329 29.762 0.106 0.000 1.464 117 H HN 0.327 nan 8.280 nan 0.000 0.573 118 R N 0.980 121.530 120.500 0.083 0.000 3.840 118 R HA -0.249 4.094 4.340 0.005 0.000 0.464 118 R C 0.520 176.811 176.300 -0.014 0.000 0.986 118 R CA 1.136 57.256 56.100 0.033 0.000 1.305 118 R CB -1.408 28.922 30.300 0.051 0.000 1.950 118 R HN 0.544 nan 8.270 nan 0.000 0.526 119 N N 0.552 119.213 118.700 -0.066 0.000 2.220 119 N HA 0.018 4.761 4.740 0.005 0.000 0.195 119 N C -0.448 174.981 175.510 -0.135 0.000 1.123 119 N CA 0.204 53.199 53.050 -0.092 0.000 0.874 119 N CB 0.509 38.939 38.487 -0.096 0.000 0.995 119 N HN 0.122 nan 8.380 nan 0.000 0.498 120 Q N 0.730 120.436 119.800 -0.157 0.000 2.296 120 Q HA 0.188 4.531 4.340 0.005 0.000 0.262 120 Q C -0.066 175.900 176.000 -0.057 0.000 0.981 120 Q CA 0.036 55.756 55.803 -0.139 0.000 0.905 120 Q CB 1.281 29.934 28.738 -0.142 0.000 1.186 120 Q HN 0.314 nan 8.270 nan 0.000 0.399 121 I N 2.414 122.951 120.570 -0.056 0.000 2.441 121 I HA 0.063 4.236 4.170 0.005 0.000 0.287 121 I C 0.523 176.744 176.117 0.173 0.000 1.049 121 I CA 0.019 61.337 61.300 0.031 0.000 1.381 121 I CB 0.691 38.670 38.000 -0.036 0.000 1.409 121 I HN 0.374 nan 8.210 nan 0.000 0.523 122 E N 4.416 124.697 120.200 0.135 0.000 2.179 122 E HA 0.590 4.943 4.350 0.005 0.000 0.275 122 E C 0.340 177.010 176.600 0.117 0.000 0.945 122 E CA -0.326 56.149 56.400 0.125 0.000 0.792 122 E CB 1.870 31.612 29.700 0.071 0.000 1.125 122 E HN 0.841 nan 8.360 nan 0.000 0.397 123 G N 3.126 111.974 108.800 0.080 0.000 2.499 123 G HA2 -0.289 3.674 3.960 0.005 0.000 0.232 123 G HA3 -0.289 3.674 3.960 0.005 0.000 0.232 123 G C -0.389 174.513 174.900 0.003 0.000 1.251 123 G CA -0.354 44.762 45.100 0.027 0.000 0.917 123 G HN 0.549 nan 8.290 nan 0.000 0.580 124 K N 0.329 120.736 120.400 0.012 0.000 2.447 124 K HA 0.362 4.685 4.320 0.005 0.000 0.281 124 K C -0.104 176.610 176.600 0.189 0.000 1.031 124 K CA -0.354 55.938 56.287 0.010 0.000 1.019 124 K CB -0.105 32.406 32.500 0.019 0.000 0.918 124 K HN 0.240 nan 8.250 nan 0.000 0.476 125 F N 5.313 125.268 119.950 0.008 0.000 2.418 125 F HA 0.217 4.747 4.527 0.004 0.000 0.341 125 F C -1.435 174.367 175.800 0.003 0.000 1.120 125 F CA -2.811 55.192 58.000 0.005 0.000 1.232 125 F CB -0.071 38.934 39.000 0.008 0.000 1.175 125 F HN 0.523 nan 8.300 nan 0.000 0.569 126 P HA 0.070 nan 4.420 nan 0.000 0.271 126 P C -1.151 176.197 177.300 0.080 0.000 1.218 126 P CA -0.229 62.924 63.100 0.087 0.000 0.780 126 P CB 0.536 32.256 31.700 0.034 0.000 0.901 127 N N 1.921 120.654 118.700 0.055 0.000 2.457 127 N HA 0.340 5.083 4.740 0.005 0.000 0.250 127 N C -0.396 175.123 175.510 0.016 0.000 0.982 127 N CA -0.499 52.577 53.050 0.044 0.000 0.941 127 N CB 0.439 38.948 38.487 0.036 0.000 1.120 127 N HN 0.347 nan 8.380 nan 0.000 0.505 128 I N 2.066 122.641 120.570 0.009 0.000 2.312 128 I HA 0.157 4.330 4.170 0.005 0.000 0.290 128 I C 0.192 176.272 176.117 -0.061 0.000 1.008 128 I CA -0.421 60.867 61.300 -0.020 0.000 1.226 128 I CB 1.156 39.150 38.000 -0.011 0.000 1.371 128 I HN 0.341 nan 8.210 nan 0.000 0.468 129 T N 6.003 120.503 114.554 -0.091 0.000 2.832 129 T HA 0.329 4.682 4.350 0.005 0.000 0.296 129 T C -0.002 174.539 174.700 -0.265 0.000 0.968 129 T CA -0.326 61.679 62.100 -0.159 0.000 1.107 129 T CB 1.272 70.066 68.868 -0.123 0.000 0.916 129 T HN 0.192 nan 8.240 nan 0.000 0.517 130 V N 5.075 124.711 119.914 -0.464 0.000 2.357 130 V HA 0.345 4.468 4.120 0.005 0.000 0.284 130 V C 0.197 175.928 176.094 -0.605 0.000 1.018 130 V CA -0.807 61.111 62.300 -0.636 0.000 0.841 130 V CB 1.348 32.502 31.823 -1.116 0.000 0.991 130 V HN 0.726 nan 8.190 nan 0.000 0.437 131 K N 3.800 123.951 120.400 -0.416 0.000 2.234 131 K HA 0.608 4.931 4.320 0.005 0.000 0.277 131 K C -0.955 175.389 176.600 -0.426 0.000 1.038 131 K CA -0.485 55.567 56.287 -0.392 0.000 0.888 131 K CB 2.000 34.340 32.500 -0.267 0.000 1.091 131 K HN 0.454 nan 8.250 nan 0.000 0.467 132 V N 4.742 124.392 119.914 -0.440 0.000 2.394 132 V HA 0.289 4.412 4.120 0.005 0.000 0.282 132 V C -0.896 174.945 176.094 -0.422 0.000 1.031 132 V CA -0.780 61.320 62.300 -0.333 0.000 0.881 132 V CB 0.414 32.139 31.823 -0.163 0.000 0.982 132 V HN 0.557 nan 8.190 nan 0.000 0.451 133 Y N 2.213 122.356 120.300 -0.261 0.000 2.393 133 Y HA 0.565 5.118 4.550 0.005 0.000 0.341 133 Y C 0.346 176.188 175.900 -0.096 0.000 0.988 133 Y CA -0.821 57.209 58.100 -0.116 0.000 1.078 133 Y CB 1.804 40.297 38.460 0.056 0.000 1.203 133 Y HN 0.569 nan 8.280 nan 0.000 0.453 134 E N 2.768 123.029 120.200 0.101 0.000 2.182 134 E HA 0.201 4.554 4.350 0.005 0.000 0.258 134 E C -1.268 175.393 176.600 0.101 0.000 0.879 134 E CA -0.538 55.910 56.400 0.080 0.000 0.754 134 E CB 0.906 30.663 29.700 0.095 0.000 1.162 134 E HN 0.625 nan 8.360 nan 0.000 0.419 135 D N 3.001 123.454 120.400 0.089 0.000 2.699 135 D HA -0.224 4.419 4.640 0.005 0.000 0.239 135 D C -0.038 176.301 176.300 0.065 0.000 1.136 135 D CA 0.988 55.026 54.000 0.064 0.000 0.668 135 D CB -1.139 39.697 40.800 0.060 0.000 1.060 135 D HN 0.749 nan 8.370 nan 0.000 0.429 136 N N -0.780 117.974 118.700 0.091 0.000 2.800 136 N HA -0.202 4.541 4.740 0.005 0.000 0.250 136 N C -1.200 174.447 175.510 0.227 0.000 1.078 136 N CA 1.437 54.547 53.050 0.100 0.000 0.804 136 N CB -0.090 38.392 38.487 -0.008 0.000 1.135 136 N HN 0.456 nan 8.380 nan 0.000 0.565 137 E N 0.386 120.724 120.200 0.230 0.000 2.155 137 E HA 0.189 4.542 4.350 0.005 0.000 0.264 137 E C -0.486 176.135 176.600 0.034 0.000 0.886 137 E CA -0.713 55.774 56.400 0.146 0.000 0.752 137 E CB 0.876 30.614 29.700 0.063 0.000 1.133 137 E HN 0.234 nan 8.360 nan 0.000 0.414 138 N N 4.331 122.951 118.700 -0.134 0.000 2.406 138 N HA -0.019 4.724 4.740 0.005 0.000 0.269 138 N C 0.806 176.157 175.510 -0.265 0.000 1.210 138 N CA 0.028 52.747 53.050 -0.551 0.000 0.966 138 N CB 0.106 38.223 38.487 -0.617 0.000 1.293 138 N HN 0.539 nan 8.380 nan 0.000 0.491 139 I N 0.357 120.803 120.570 -0.206 0.000 3.941 139 I HA 0.329 4.502 4.170 0.005 0.000 0.321 139 I C -0.521 175.539 176.117 -0.095 0.000 1.284 139 I CA 0.090 61.326 61.300 -0.106 0.000 1.226 139 I CB -0.215 37.756 38.000 -0.048 0.000 1.045 139 I HN 0.290 nan 8.210 nan 0.000 0.420 140 L N 0.300 121.442 121.223 -0.135 0.000 2.506 140 L HA 0.691 5.034 4.340 0.005 0.000 0.257 140 L C -1.503 175.305 176.870 -0.104 0.000 0.964 140 L CA 0.058 54.860 54.840 -0.064 0.000 0.836 140 L CB 2.365 44.433 42.059 0.015 0.000 1.384 140 L HN 0.017 nan 8.230 nan 0.000 0.410 141 S N 2.907 118.586 115.700 -0.036 0.000 2.548 141 S HA 0.903 5.375 4.470 0.005 0.000 0.276 141 S C -1.455 173.178 174.600 0.055 0.000 1.129 141 S CA -0.384 57.750 58.200 -0.110 0.000 0.931 141 S CB 1.413 64.528 63.200 -0.142 0.000 1.068 141 S HN 0.635 nan 8.310 nan 0.000 0.480 142 F N -0.588 119.317 119.950 -0.076 0.000 2.668 142 F HA 0.779 5.309 4.527 0.005 0.000 0.309 142 F C -1.380 174.399 175.800 -0.036 0.000 1.117 142 F CA -1.032 56.940 58.000 -0.046 0.000 0.951 142 F CB 0.831 39.810 39.000 -0.035 0.000 1.323 142 F HN 0.244 nan 8.300 nan 0.000 0.451 143 D N 2.102 122.618 120.400 0.193 0.000 2.198 143 D HA 0.683 5.326 4.640 0.005 0.000 0.247 143 D C -0.266 176.153 176.300 0.197 0.000 1.010 143 D CA -0.112 53.945 54.000 0.095 0.000 0.880 143 D CB 2.270 43.109 40.800 0.065 0.000 1.209 143 D HN 0.788 nan 8.370 nan 0.000 0.451 144 I N -2.313 118.331 120.570 0.125 0.000 3.108 144 I HA 0.798 4.971 4.170 0.005 0.000 0.312 144 I C -0.118 176.050 176.117 0.086 0.000 1.095 144 I CA -0.819 60.566 61.300 0.141 0.000 1.000 144 I CB 2.362 40.447 38.000 0.142 0.000 1.229 144 I HN 0.348 nan 8.210 nan 0.000 0.454 145 T N -1.145 113.458 114.554 0.081 0.000 2.812 145 T HA 0.746 5.099 4.350 0.005 0.000 0.294 145 T C -0.569 174.120 174.700 -0.018 0.000 1.159 145 T CA -0.636 61.504 62.100 0.066 0.000 1.008 145 T CB 1.853 70.825 68.868 0.174 0.000 1.289 145 T HN 1.016 nan 8.240 nan 0.000 0.514 146 T N -0.238 114.246 114.554 -0.117 0.000 2.821 146 T HA 0.446 4.799 4.350 0.005 0.000 0.306 146 T C -0.515 173.789 174.700 -0.660 0.000 1.313 146 T CA -0.407 61.521 62.100 -0.286 0.000 1.012 146 T CB 1.415 70.125 68.868 -0.263 0.000 1.298 146 T HN 0.843 nan 8.240 nan 0.000 0.502 147 N N 1.070 119.334 118.700 -0.728 0.000 2.236 147 N HA 0.175 4.918 4.740 0.005 0.000 0.196 147 N C -0.296 174.902 175.510 -0.521 0.000 1.114 147 N CA -0.298 52.110 53.050 -1.069 0.000 0.859 147 N CB 0.179 38.268 38.487 -0.663 0.000 0.982 147 N HN 0.458 nan 8.380 nan 0.000 0.493 148 K N 0.624 120.809 120.400 -0.358 0.000 2.182 148 K HA 0.336 4.659 4.320 0.005 0.000 0.262 148 K C 0.512 177.011 176.600 -0.169 0.000 0.957 148 K CA -0.647 55.506 56.287 -0.223 0.000 0.842 148 K CB 2.411 34.803 32.500 -0.179 0.000 1.099 148 K HN -0.155 nan 8.250 nan 0.000 0.438 149 K N 0.872 121.201 120.400 -0.118 0.000 2.025 149 K HA -0.070 4.253 4.320 0.005 0.000 0.207 149 K C 0.338 176.902 176.600 -0.060 0.000 1.049 149 K CA 1.146 57.389 56.287 -0.074 0.000 0.933 149 K CB 0.242 32.714 32.500 -0.048 0.000 0.714 149 K HN 0.384 nan 8.250 nan 0.000 0.438 150 Q N 1.107 120.872 119.800 -0.058 0.000 2.368 150 Q HA 0.270 4.613 4.340 0.005 0.000 0.263 150 Q C -1.307 174.654 176.000 -0.065 0.000 1.009 150 Q CA -0.217 55.561 55.803 -0.042 0.000 0.818 150 Q CB 1.918 30.646 28.738 -0.016 0.000 1.239 150 Q HN -0.045 nan 8.270 nan 0.000 0.464 151 V N 2.768 122.636 119.914 -0.076 0.000 2.715 151 V HA 0.563 4.686 4.120 0.005 0.000 0.310 151 V C -0.102 175.933 176.094 -0.098 0.000 1.054 151 V CA -0.473 61.760 62.300 -0.112 0.000 0.928 151 V CB 2.158 33.889 31.823 -0.154 0.000 1.007 151 V HN 0.917 nan 8.190 nan 0.000 0.437 152 T N 2.724 117.208 114.554 -0.117 0.000 2.918 152 T HA 0.206 4.559 4.350 0.005 0.000 0.302 152 T C 1.126 175.747 174.700 -0.132 0.000 1.045 152 T CA 0.172 62.211 62.100 -0.101 0.000 1.114 152 T CB 1.180 69.988 68.868 -0.100 0.000 0.965 152 T HN 1.222 nan 8.240 nan 0.000 0.540 153 V N 0.719 120.562 119.914 -0.117 0.000 3.305 153 V HA -0.059 4.064 4.120 0.005 0.000 0.269 153 V C 2.464 178.495 176.094 -0.105 0.000 1.157 153 V CA 1.267 63.441 62.300 -0.209 0.000 1.157 153 V CB -1.578 30.035 31.823 -0.350 0.000 0.772 153 V HN 1.009 nan 8.190 nan 0.000 0.498 154 Q N 1.253 120.953 119.800 -0.167 0.000 2.096 154 Q HA -0.222 4.121 4.340 0.005 0.000 0.197 154 Q C 2.350 178.173 176.000 -0.295 0.000 0.964 154 Q CA 1.823 57.352 55.803 -0.456 0.000 0.838 154 Q CB -0.208 28.097 28.738 -0.722 0.000 0.906 154 Q HN 0.804 nan 8.270 nan 0.000 0.444 155 E N 0.253 120.284 120.200 -0.282 0.000 2.077 155 E HA -0.194 4.158 4.350 0.005 0.000 0.193 155 E C 2.010 178.379 176.600 -0.385 0.000 0.989 155 E CA 1.166 57.250 56.400 -0.526 0.000 0.800 155 E CB -0.099 29.114 29.700 -0.811 0.000 0.746 155 E HN 0.479 nan 8.360 nan 0.000 0.452 156 L N 0.697 121.819 121.223 -0.169 0.000 2.056 156 L HA -0.142 4.201 4.340 0.005 0.000 0.207 156 L C 2.480 179.460 176.870 0.183 0.000 1.078 156 L CA 1.169 56.018 54.840 0.016 0.000 0.749 156 L CB -0.486 41.655 42.059 0.138 0.000 0.901 156 L HN 0.224 nan 8.230 nan 0.000 0.433 157 D N -0.064 120.513 120.400 0.295 0.000 2.084 157 D HA -0.176 4.467 4.640 0.005 0.000 0.194 157 D C 2.275 178.778 176.300 0.339 0.000 0.990 157 D CA 1.351 55.633 54.000 0.470 0.000 0.826 157 D CB -0.107 41.110 40.800 0.695 0.000 0.971 157 D HN 0.272 nan 8.370 nan 0.000 0.453 158 C N 0.579 120.019 119.300 0.233 0.000 2.393 158 C HA -0.127 4.336 4.460 0.005 0.000 0.276 158 C C 2.575 177.680 174.990 0.192 0.000 1.215 158 C CA 0.913 60.025 59.018 0.157 0.000 1.743 158 C CB -0.777 26.561 27.740 -0.670 0.000 2.044 158 C HN 0.418 nan 8.230 nan 0.000 0.464 159 K N -0.189 120.255 120.400 0.074 0.000 2.147 159 K HA -0.124 4.199 4.320 0.005 0.000 0.205 159 K C 1.959 178.717 176.600 0.264 0.000 1.049 159 K CA 1.728 58.136 56.287 0.202 0.000 0.936 159 K CB -0.353 32.203 32.500 0.094 0.000 0.722 159 K HN 0.528 nan 8.250 nan 0.000 0.446 160 T N 0.826 115.529 114.554 0.249 0.000 2.770 160 T HA -0.058 4.295 4.350 0.005 0.000 0.263 160 T C 1.774 176.621 174.700 0.246 0.000 1.039 160 T CA 0.918 63.193 62.100 0.293 0.000 1.142 160 T CB -0.043 68.932 68.868 0.179 0.000 0.868 160 T HN 0.214 nan 8.240 nan 0.000 0.435 161 R N 1.043 121.662 120.500 0.198 0.000 2.115 161 R HA -0.015 4.328 4.340 0.005 0.000 0.230 161 R C 2.507 178.931 176.300 0.207 0.000 1.111 161 R CA 1.058 57.223 56.100 0.108 0.000 0.976 161 R CB -0.227 30.010 30.300 -0.105 0.000 0.870 161 R HN 0.351 nan 8.270 nan 0.000 0.445 162 K N 0.897 121.508 120.400 0.353 0.000 2.063 162 K HA -0.130 4.193 4.320 0.005 0.000 0.208 162 K C 1.969 178.650 176.600 0.136 0.000 1.048 162 K CA 1.212 57.694 56.287 0.325 0.000 0.928 162 K CB 0.066 32.831 32.500 0.441 0.000 0.713 162 K HN -0.008 nan 8.250 nan 0.000 0.442 163 I N 1.457 122.062 120.570 0.059 0.000 2.315 163 I HA -0.218 3.955 4.170 0.005 0.000 0.248 163 I C 2.138 178.141 176.117 -0.189 0.000 1.117 163 I CA 1.213 62.415 61.300 -0.163 0.000 1.404 163 I CB -0.909 36.796 38.000 -0.491 0.000 1.071 163 I HN 0.268 nan 8.210 nan 0.000 0.419 164 L N -0.309 120.864 121.223 -0.083 0.000 2.141 164 L HA -0.158 4.185 4.340 0.005 0.000 0.209 164 L C 2.567 179.398 176.870 -0.065 0.000 1.094 164 L CA 0.678 55.472 54.840 -0.076 0.000 0.763 164 L CB -0.488 41.528 42.059 -0.071 0.000 0.908 164 L HN 0.039 nan 8.230 nan 0.000 0.437 165 V N -1.177 118.725 119.914 -0.021 0.000 2.346 165 V HA -0.194 3.929 4.120 0.005 0.000 0.244 165 V C 2.479 178.585 176.094 0.020 0.000 1.037 165 V CA 1.838 64.151 62.300 0.022 0.000 1.029 165 V CB -0.017 31.880 31.823 0.123 0.000 0.663 165 V HN 0.353 nan 8.190 nan 0.000 0.454 166 S N -0.401 115.302 115.700 0.005 0.000 2.402 166 S HA -0.101 4.372 4.470 0.005 0.000 0.229 166 S C 2.014 176.591 174.600 -0.037 0.000 1.021 166 S CA 1.271 59.464 58.200 -0.012 0.000 0.974 166 S CB -0.147 63.040 63.200 -0.021 0.000 0.800 166 S HN 0.544 nan 8.310 nan 0.000 0.484 167 R N 0.155 120.612 120.500 -0.071 0.000 2.221 167 R HA 0.236 4.579 4.340 0.005 0.000 0.195 167 R C 0.777 177.060 176.300 -0.029 0.000 0.956 167 R CA 0.419 56.474 56.100 -0.075 0.000 1.064 167 R CB 0.185 30.392 30.300 -0.155 0.000 1.049 167 R HN 0.058 nan 8.270 nan 0.000 0.534 168 K N 0.412 120.809 120.400 -0.006 0.000 2.438 168 K HA 0.203 4.526 4.320 0.005 0.000 0.205 168 K C -0.398 176.270 176.600 0.113 0.000 1.033 168 K CA -0.121 56.210 56.287 0.073 0.000 1.089 168 K CB 0.425 32.986 32.500 0.103 0.000 0.857 168 K HN 0.105 nan 8.250 nan 0.000 0.522 169 N N 1.334 120.065 118.700 0.051 0.000 2.721 169 N HA -0.221 4.522 4.740 0.005 0.000 0.249 169 N C 0.862 176.414 175.510 0.069 0.000 1.072 169 N CA 0.378 53.457 53.050 0.049 0.000 0.710 169 N CB -1.020 37.480 38.487 0.020 0.000 0.993 169 N HN 0.116 nan 8.380 nan 0.000 0.547 170 L N -0.507 120.728 121.223 0.020 0.000 2.034 170 L HA -0.157 4.186 4.340 0.005 0.000 0.217 170 L C 0.019 176.747 176.870 -0.236 0.000 1.077 170 L CA 1.937 56.697 54.840 -0.134 0.000 0.769 170 L CB -0.131 41.638 42.059 -0.482 0.000 0.890 170 L HN 0.277 nan 8.230 nan 0.000 0.435 171 Y N -0.397 119.949 120.300 0.077 0.000 2.376 171 Y HA 0.603 5.156 4.550 0.005 0.000 0.340 171 Y C 0.258 176.185 175.900 0.044 0.000 0.965 171 Y CA -1.409 56.710 58.100 0.032 0.000 1.078 171 Y CB 1.218 39.673 38.460 -0.008 0.000 1.193 171 Y HN 0.108 nan 8.280 nan 0.000 0.452 172 E N 1.092 121.413 120.200 0.202 0.000 2.303 172 E HA 0.264 4.617 4.350 0.005 0.000 0.254 172 E C 0.069 176.772 176.600 0.172 0.000 0.979 172 E CA -0.769 55.730 56.400 0.164 0.000 0.843 172 E CB 1.343 31.117 29.700 0.124 0.000 1.245 172 E HN 0.564 nan 8.360 nan 0.000 0.413 173 F N 1.289 121.270 119.950 0.052 0.000 2.134 173 F HA -0.162 4.368 4.527 0.005 0.000 0.299 173 F C 1.495 177.323 175.800 0.048 0.000 1.097 173 F CA 1.677 59.701 58.000 0.040 0.000 1.264 173 F CB 0.157 39.173 39.000 0.026 0.000 1.001 173 F HN 0.338 nan 8.300 nan 0.000 0.479 174 N N -0.161 118.609 118.700 0.117 0.000 2.187 174 N HA -0.074 4.668 4.740 0.005 0.000 0.190 174 N C 0.805 176.327 175.510 0.021 0.000 1.052 174 N CA 1.037 54.101 53.050 0.023 0.000 0.863 174 N CB -0.414 38.149 38.487 0.126 0.000 1.041 174 N HN 0.329 nan 8.380 nan 0.000 0.447 175 N N -0.803 117.944 118.700 0.078 0.000 3.614 175 N HA 0.144 4.887 4.740 0.005 0.000 0.341 175 N C -1.377 174.205 175.510 0.119 0.000 1.567 175 N CA -0.238 52.883 53.050 0.117 0.000 0.641 175 N CB 1.448 39.998 38.487 0.105 0.000 2.734 175 N HN 0.075 nan 8.380 nan 0.000 0.604 176 S N -0.083 115.683 115.700 0.110 0.000 2.540 176 S HA 0.481 4.954 4.470 0.005 0.000 0.275 176 S C -2.346 172.251 174.600 -0.005 0.000 1.123 176 S CA -1.366 56.892 58.200 0.096 0.000 0.907 176 S CB 1.650 64.957 63.200 0.178 0.000 1.081 176 S HN 0.274 nan 8.310 nan 0.000 0.476 177 P HA 0.030 nan 4.420 nan 0.000 0.225 177 P C -0.644 176.361 177.300 -0.492 0.000 1.148 177 P CA 1.075 63.949 63.100 -0.376 0.000 0.779 177 P CB -0.243 31.109 31.700 -0.581 0.000 0.780 178 Y N -0.870 119.436 120.300 0.009 0.000 2.360 178 Y HA 0.293 4.845 4.550 0.005 0.000 0.337 178 Y C 1.776 177.697 175.900 0.035 0.000 1.039 178 Y CA -0.838 57.269 58.100 0.011 0.000 1.109 178 Y CB 1.064 39.516 38.460 -0.013 0.000 1.201 178 Y HN -0.271 nan 8.280 nan 0.000 0.458 179 E N 1.406 121.716 120.200 0.182 0.000 2.033 179 E HA -0.042 4.311 4.350 0.005 0.000 0.189 179 E C 0.315 177.003 176.600 0.146 0.000 0.979 179 E CA 1.371 57.852 56.400 0.134 0.000 0.802 179 E CB 0.130 29.890 29.700 0.100 0.000 0.763 179 E HN 0.704 nan 8.360 nan 0.000 0.449 180 T N -2.935 111.708 114.554 0.148 0.000 2.916 180 T HA 0.799 5.152 4.350 0.005 0.000 0.292 180 T C -0.042 174.731 174.700 0.122 0.000 1.064 180 T CA -0.528 61.656 62.100 0.141 0.000 1.011 180 T CB 1.942 70.885 68.868 0.125 0.000 1.152 180 T HN 0.204 nan 8.240 nan 0.000 0.510 181 G N 1.089 109.975 108.800 0.143 0.000 2.717 181 G HA2 0.563 4.526 3.960 0.005 0.000 0.300 181 G HA3 0.563 4.526 3.960 0.005 0.000 0.300 181 G C -1.704 173.314 174.900 0.196 0.000 1.424 181 G CA -0.939 44.196 45.100 0.059 0.000 1.033 181 G HN 1.159 nan 8.290 nan 0.000 0.577 182 Y N 0.492 120.814 120.300 0.036 0.000 2.562 182 Y HA 0.831 5.383 4.550 0.005 0.000 0.345 182 Y C -1.106 174.822 175.900 0.047 0.000 1.045 182 Y CA -1.896 56.275 58.100 0.119 0.000 1.028 182 Y CB 1.955 40.462 38.460 0.078 0.000 1.297 182 Y HN 0.603 nan 8.280 nan 0.000 0.463 183 I N 3.505 124.217 120.570 0.238 0.000 2.378 183 I HA 0.460 4.633 4.170 0.005 0.000 0.291 183 I C -1.122 174.948 176.117 -0.079 0.000 0.992 183 I CA -0.823 60.434 61.300 -0.071 0.000 1.154 183 I CB 1.104 39.064 38.000 -0.066 0.000 1.315 183 I HN 0.828 nan 8.210 nan 0.000 0.448 184 K N 7.151 127.379 120.400 -0.287 0.000 2.244 184 K HA 0.490 4.813 4.320 0.005 0.000 0.260 184 K C -1.868 174.344 176.600 -0.646 0.000 0.951 184 K CA -0.500 55.652 56.287 -0.225 0.000 0.826 184 K CB 1.145 33.673 32.500 0.047 0.000 1.108 184 K HN 0.455 nan 8.250 nan 0.000 0.433 185 F N 4.391 124.026 119.950 -0.525 0.000 2.458 185 F HA 0.466 4.996 4.527 0.005 0.000 0.336 185 F C -0.330 175.160 175.800 -0.517 0.000 1.114 185 F CA -0.915 56.717 58.000 -0.614 0.000 0.987 185 F CB 1.275 39.667 39.000 -1.012 0.000 1.130 185 F HN 0.262 nan 8.300 nan 0.000 0.458 186 I N 2.106 122.610 120.570 -0.110 0.000 2.447 186 I HA 0.308 4.481 4.170 0.005 0.000 0.287 186 I C -0.315 175.810 176.117 0.014 0.000 1.023 186 I CA -0.537 60.737 61.300 -0.045 0.000 1.083 186 I CB 1.647 39.624 38.000 -0.037 0.000 1.245 186 I HN 0.555 nan 8.210 nan 0.000 0.434 187 E N 2.532 122.766 120.200 0.057 0.000 2.280 187 E HA 0.226 4.579 4.350 0.005 0.000 0.261 187 E C 0.875 177.502 176.600 0.045 0.000 1.088 187 E CA -0.075 56.366 56.400 0.069 0.000 0.915 187 E CB 1.044 30.808 29.700 0.108 0.000 1.141 187 E HN 0.727 nan 8.360 nan 0.000 0.433 188 S N 0.205 115.928 115.700 0.038 0.000 2.407 188 S HA -0.248 4.225 4.470 0.005 0.000 0.235 188 S C 1.864 176.480 174.600 0.026 0.000 1.036 188 S CA 1.761 59.977 58.200 0.026 0.000 1.013 188 S CB -0.496 62.717 63.200 0.022 0.000 0.820 188 S HN 0.528 nan 8.310 nan 0.000 0.476 189 S N 0.495 116.216 115.700 0.034 0.000 2.555 189 S HA 0.373 4.846 4.470 0.005 0.000 0.230 189 S C 1.731 176.350 174.600 0.033 0.000 0.978 189 S CA 0.771 58.990 58.200 0.032 0.000 0.934 189 S CB -0.717 62.505 63.200 0.036 0.000 0.766 189 S HN 1.580 nan 8.310 nan 0.000 0.533 190 G N 0.657 109.478 108.800 0.036 0.000 2.234 190 G HA2 -0.203 3.760 3.960 0.005 0.000 0.235 190 G HA3 -0.203 3.760 3.960 0.005 0.000 0.235 190 G C -0.390 174.539 174.900 0.048 0.000 0.997 190 G CA -0.034 45.086 45.100 0.033 0.000 0.623 190 G HN 0.544 nan 8.290 nan 0.000 0.514 191 D N 1.604 122.044 120.400 0.067 0.000 2.455 191 D HA 0.504 5.147 4.640 0.005 0.000 0.241 191 D C 0.818 177.195 176.300 0.128 0.000 1.138 191 D CA 1.327 55.387 54.000 0.100 0.000 0.877 191 D CB 1.324 42.192 40.800 0.113 0.000 1.187 191 D HN 0.752 nan 8.370 nan 0.000 0.451 192 S N 0.758 116.548 115.700 0.151 0.000 2.661 192 S HA 0.873 5.346 4.470 0.005 0.000 0.285 192 S C -0.833 173.923 174.600 0.261 0.000 1.138 192 S CA -0.975 57.293 58.200 0.113 0.000 0.855 192 S CB 1.589 64.817 63.200 0.047 0.000 1.136 192 S HN 0.395 nan 8.310 nan 0.000 0.484 193 F N -2.226 117.802 119.950 0.130 0.000 2.713 193 F HA 0.899 5.429 4.527 0.005 0.000 0.311 193 F C -1.601 174.285 175.800 0.143 0.000 1.141 193 F CA -1.299 56.730 58.000 0.049 0.000 0.939 193 F CB 0.817 39.772 39.000 -0.075 0.000 1.325 193 F HN 0.932 nan 8.300 nan 0.000 0.453 194 W N 0.217 121.597 121.300 0.134 0.000 3.062 194 W HA 0.730 5.393 4.660 0.005 0.000 0.336 194 W C -2.704 173.938 176.519 0.205 0.000 1.224 194 W CA -1.333 56.048 57.345 0.060 0.000 1.159 194 W CB 0.864 30.376 29.460 0.086 0.000 1.454 194 W HN 0.602 nan 8.180 nan 0.000 0.569 195 Y N 1.203 121.848 120.300 0.575 0.000 2.446 195 Y HA 0.223 4.776 4.550 0.005 0.000 0.345 195 Y C 0.140 176.372 175.900 0.552 0.000 0.984 195 Y CA -1.707 56.617 58.100 0.373 0.000 1.058 195 Y CB 1.141 39.800 38.460 0.330 0.000 1.220 195 Y HN 0.267 nan 8.280 nan 0.000 0.455 196 D N 2.732 123.506 120.400 0.624 0.000 2.343 196 D HA 0.147 4.790 4.640 0.005 0.000 0.255 196 D C 0.385 176.986 176.300 0.502 0.000 1.187 196 D CA 0.132 54.475 54.000 0.570 0.000 0.875 196 D CB 0.970 42.051 40.800 0.469 0.000 1.136 196 D HN 0.627 nan 8.370 nan 0.000 0.469 197 M N 2.537 122.400 119.600 0.438 0.000 2.556 197 M HA 0.070 4.553 4.480 0.005 0.000 0.245 197 M C 0.230 176.739 176.300 0.347 0.000 1.128 197 M CA 0.288 55.832 55.300 0.406 0.000 1.069 197 M CB 0.261 33.016 32.600 0.260 0.000 1.469 197 M HN 0.204 nan 8.290 nan 0.000 0.494 198 M N 1.582 121.354 119.600 0.287 0.000 2.367 198 M HA 0.422 4.905 4.480 0.005 0.000 0.339 198 M C -2.283 174.079 176.300 0.104 0.000 1.177 198 M CA -2.882 52.517 55.300 0.165 0.000 1.068 198 M CB 0.440 33.140 32.600 0.167 0.000 1.602 198 M HN -0.205 nan 8.290 nan 0.000 0.457 199 P HA 0.273 nan 4.420 nan 0.000 0.274 199 P C -0.883 176.459 177.300 0.069 0.000 1.237 199 P CA -0.442 62.590 63.100 -0.112 0.000 0.793 199 P CB 0.386 31.637 31.700 -0.749 0.000 0.977 200 A N 3.556 126.481 122.820 0.176 0.000 2.425 200 A HA 0.385 4.708 4.320 0.005 0.000 0.242 200 A C -1.847 175.890 177.584 0.256 0.000 1.077 200 A CA -1.052 51.099 52.037 0.189 0.000 0.781 200 A CB -1.462 17.635 19.000 0.161 0.000 1.020 200 A HN 0.468 nan 8.150 nan 0.000 0.494 201 P HA 0.432 nan 4.420 nan 0.000 0.270 201 P C 0.455 177.886 177.300 0.218 0.000 1.223 201 P CA 1.193 64.429 63.100 0.226 0.000 0.785 201 P CB 0.623 32.408 31.700 0.143 0.000 0.923 202 G N -0.089 108.805 108.800 0.158 0.000 2.384 202 G HA2 0.173 4.135 3.960 0.005 0.000 0.668 202 G HA3 0.173 4.135 3.960 0.005 0.000 0.668 202 G C 0.159 175.031 174.900 -0.046 0.000 1.280 202 G CA -0.119 45.026 45.100 0.076 0.000 0.992 202 G HN 0.513 nan 8.290 nan 0.000 0.512 203 A N -0.908 121.864 122.820 -0.080 0.000 2.348 203 A HA 0.683 5.006 4.320 0.005 0.000 0.224 203 A C 0.884 178.411 177.584 -0.095 0.000 1.227 203 A CA 1.122 53.025 52.037 -0.223 0.000 0.885 203 A CB -0.009 18.905 19.000 -0.143 0.000 0.933 203 A HN 1.542 nan 8.150 nan 0.000 0.506 204 I N -0.880 119.756 120.570 0.110 0.000 2.404 204 I HA 0.589 4.762 4.170 0.005 0.000 0.293 204 I C -1.482 174.881 176.117 0.410 0.000 0.992 204 I CA -1.205 60.222 61.300 0.212 0.000 1.149 204 I CB 1.565 39.635 38.000 0.116 0.000 1.315 204 I HN 0.132 nan 8.210 nan 0.000 0.446 205 F N 7.617 127.711 119.950 0.239 0.000 2.403 205 F HA 0.406 4.936 4.527 0.005 0.000 0.355 205 F C -0.555 175.269 175.800 0.039 0.000 1.119 205 F CA -0.686 57.386 58.000 0.120 0.000 1.007 205 F CB 0.797 39.802 39.000 0.008 0.000 1.194 205 F HN 0.368 nan 8.300 nan 0.000 0.443 206 D N 5.432 125.470 120.400 -0.604 0.000 2.411 206 D HA 0.140 4.783 4.640 0.005 0.000 0.225 206 D C 0.792 176.618 176.300 -0.790 0.000 1.156 206 D CA 0.219 53.929 54.000 -0.484 0.000 0.874 206 D CB 1.212 41.856 40.800 -0.261 0.000 1.034 206 D HN 0.766 nan 8.370 nan 0.000 0.502 207 Q N 1.310 120.754 119.800 -0.592 0.000 2.050 207 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 207 Q C 2.019 177.772 176.000 -0.411 0.000 0.980 207 Q CA 1.791 57.354 55.803 -0.401 0.000 0.840 207 Q CB 0.002 28.695 28.738 -0.076 0.000 0.898 207 Q HN 0.595 nan 8.270 nan 0.000 0.424 208 S N 0.603 115.936 115.700 -0.612 0.000 2.419 208 S HA -0.210 4.263 4.470 0.005 0.000 0.235 208 S C 1.833 176.247 174.600 -0.311 0.000 1.019 208 S CA 1.428 59.114 58.200 -0.857 0.000 0.982 208 S CB -0.132 62.652 63.200 -0.694 0.000 0.789 208 S HN 0.259 nan 8.310 nan 0.000 0.490 209 K N -0.391 119.837 120.400 -0.286 0.000 2.098 209 K HA -0.026 4.297 4.320 0.005 0.000 0.203 209 K C 2.105 178.541 176.600 -0.273 0.000 1.051 209 K CA 0.764 56.907 56.287 -0.240 0.000 0.957 209 K CB -0.353 32.027 32.500 -0.200 0.000 0.738 209 K HN 0.435 nan 8.250 nan 0.000 0.447 210 Y N 1.529 121.604 120.300 -0.375 0.000 2.163 210 Y HA -0.120 4.433 4.550 0.005 0.000 0.288 210 Y C 1.613 177.354 175.900 -0.264 0.000 1.136 210 Y CA 1.488 59.426 58.100 -0.270 0.000 1.147 210 Y CB -0.072 38.281 38.460 -0.178 0.000 0.987 210 Y HN -0.017 nan 8.280 nan 0.000 0.509 211 L N -0.029 121.130 121.223 -0.106 0.000 2.549 211 L HA -0.218 4.125 4.340 0.005 0.000 0.229 211 L C 2.237 178.839 176.870 -0.447 0.000 1.158 211 L CA 0.684 55.474 54.840 -0.084 0.000 0.842 211 L CB -0.457 41.822 42.059 0.367 0.000 0.952 211 L HN 0.397 nan 8.230 nan 0.000 0.452 212 M N 0.031 119.136 119.600 -0.826 0.000 2.358 212 M HA -0.192 4.291 4.480 0.005 0.000 0.264 212 M C 2.214 178.077 176.300 -0.728 0.000 1.064 212 M CA 1.449 56.026 55.300 -1.204 0.000 1.093 212 M CB -0.245 31.854 32.600 -0.834 0.000 1.401 212 M HN 0.416 nan 8.290 nan 0.000 0.440 213 L N -2.042 118.742 121.223 -0.733 0.000 2.261 213 L HA -0.174 4.169 4.340 0.005 0.000 0.216 213 L C 1.327 177.868 176.870 -0.548 0.000 1.114 213 L CA 1.398 55.805 54.840 -0.722 0.000 0.777 213 L CB -0.819 40.619 42.059 -1.035 0.000 0.910 213 L HN 0.158 nan 8.230 nan 0.000 0.440 214 Y N 1.454 121.580 120.300 -0.291 0.000 2.490 214 Y HA 0.053 4.606 4.550 0.006 0.000 0.281 214 Y C 2.080 177.972 175.900 -0.014 0.000 1.174 214 Y CA -0.103 57.930 58.100 -0.110 0.000 1.295 214 Y CB -0.839 37.627 38.460 0.009 0.000 1.062 214 Y HN 0.519 nan 8.280 nan 0.000 0.522 215 N N 0.336 119.075 118.700 0.065 0.000 2.609 215 N HA -0.140 4.603 4.740 0.005 0.000 0.190 215 N C 0.546 176.168 175.510 0.186 0.000 1.157 215 N CA 1.249 54.388 53.050 0.149 0.000 0.918 215 N CB -0.496 38.040 38.487 0.081 0.000 0.978 215 N HN 0.414 nan 8.380 nan 0.000 0.448 216 D N -1.068 119.402 120.400 0.117 0.000 2.349 216 D HA -0.042 4.601 4.640 0.005 0.000 0.215 216 D C 0.176 176.568 176.300 0.153 0.000 1.016 216 D CA -0.248 53.815 54.000 0.104 0.000 0.870 216 D CB -0.847 39.957 40.800 0.006 0.000 0.917 216 D HN 0.168 nan 8.370 nan 0.000 0.524 217 N N -0.282 118.540 118.700 0.203 0.000 2.708 217 N HA -0.262 4.481 4.740 0.005 0.000 0.249 217 N C -0.698 174.872 175.510 0.100 0.000 1.097 217 N CA 0.804 53.974 53.050 0.201 0.000 0.710 217 N CB -1.098 37.597 38.487 0.348 0.000 1.032 217 N HN 0.273 nan 8.380 nan 0.000 0.551 218 K N 0.543 120.970 120.400 0.045 0.000 2.484 218 K HA 0.182 4.505 4.320 0.005 0.000 0.280 218 K C -0.000 176.586 176.600 -0.023 0.000 1.013 218 K CA 0.683 56.950 56.287 -0.033 0.000 1.029 218 K CB 0.382 32.796 32.500 -0.143 0.000 0.902 218 K HN 0.300 nan 8.250 nan 0.000 0.481 219 T N 0.640 115.182 114.554 -0.019 0.000 2.916 219 T HA 0.725 5.078 4.350 0.005 0.000 0.292 219 T C -0.413 174.286 174.700 -0.002 0.000 1.055 219 T CA -0.472 61.620 62.100 -0.015 0.000 1.009 219 T CB 1.314 70.182 68.868 0.001 0.000 1.118 219 T HN 0.523 nan 8.240 nan 0.000 0.497 220 V N -1.624 118.290 119.914 -0.000 0.000 3.182 220 V HA 0.860 4.983 4.120 0.005 0.000 0.308 220 V C 0.015 176.113 176.094 0.005 0.000 1.240 220 V CA -1.036 61.279 62.300 0.024 0.000 1.063 220 V CB 1.324 33.184 31.823 0.062 0.000 1.076 220 V HN 1.164 nan 8.190 nan 0.000 0.446 221 S N 0.750 116.458 115.700 0.014 0.000 2.505 221 S HA 0.255 4.728 4.470 0.005 0.000 0.276 221 S C 1.349 175.947 174.600 -0.004 0.000 1.274 221 S CA 0.151 58.352 58.200 0.001 0.000 1.053 221 S CB 0.810 64.015 63.200 0.008 0.000 0.919 221 S HN 1.761 nan 8.310 nan 0.000 0.490 222 S N 3.407 119.092 115.700 -0.025 0.000 2.474 222 S HA -0.072 4.401 4.470 0.005 0.000 0.235 222 S C 1.349 175.941 174.600 -0.014 0.000 0.997 222 S CA 0.788 58.969 58.200 -0.032 0.000 0.949 222 S CB -0.434 62.723 63.200 -0.071 0.000 0.766 222 S HN 0.861 nan 8.310 nan 0.000 0.517 223 S N 0.168 115.864 115.700 -0.006 0.000 2.557 223 S HA 0.695 5.168 4.470 0.005 0.000 0.223 223 S C 0.619 175.223 174.600 0.007 0.000 0.969 223 S CA -0.095 58.107 58.200 0.004 0.000 0.927 223 S CB 0.478 63.682 63.200 0.007 0.000 0.806 223 S HN 0.714 nan 8.310 nan 0.000 0.489 224 A N 0.798 123.624 122.820 0.010 0.000 3.045 224 A HA 0.719 5.042 4.320 0.005 0.000 0.244 224 A C -0.555 177.042 177.584 0.022 0.000 0.917 224 A CA -0.368 51.677 52.037 0.015 0.000 1.075 224 A CB 0.033 19.043 19.000 0.017 0.000 1.202 224 A HN 0.435 nan 8.150 nan 0.000 0.486 225 I N -0.013 120.569 120.570 0.020 0.000 2.686 225 I HA 0.778 4.951 4.170 0.005 0.000 0.295 225 I C -0.517 175.606 176.117 0.009 0.000 1.114 225 I CA -0.457 60.863 61.300 0.033 0.000 1.038 225 I CB 2.021 40.059 38.000 0.063 0.000 1.238 225 I HN 0.352 nan 8.210 nan 0.000 0.420 226 A N 7.536 130.351 122.820 -0.008 0.000 2.374 226 A HA 0.912 5.235 4.320 0.005 0.000 0.317 226 A C -1.173 176.341 177.584 -0.118 0.000 1.094 226 A CA -0.527 51.474 52.037 -0.059 0.000 0.765 226 A CB 0.981 19.947 19.000 -0.056 0.000 1.268 226 A HN 0.612 nan 8.150 nan 0.000 0.438 227 I N 0.931 121.382 120.570 -0.198 0.000 2.545 227 I HA 0.422 4.595 4.170 0.005 0.000 0.292 227 I C -0.547 175.357 176.117 -0.355 0.000 1.040 227 I CA -0.243 60.840 61.300 -0.362 0.000 1.068 227 I CB 2.332 40.101 38.000 -0.384 0.000 1.251 227 I HN 0.711 nan 8.210 nan 0.000 0.424 228 E N 4.853 124.804 120.200 -0.414 0.000 2.246 228 E HA 0.495 4.848 4.350 0.005 0.000 0.266 228 E C -1.479 174.808 176.600 -0.522 0.000 0.880 228 E CA -0.700 55.467 56.400 -0.388 0.000 0.762 228 E CB 3.267 32.767 29.700 -0.334 0.000 1.180 228 E HN 0.194 nan 8.360 nan 0.000 0.416 229 V N 4.033 123.645 119.914 -0.504 0.000 2.357 229 V HA 0.235 4.358 4.120 0.005 0.000 0.284 229 V C -0.579 175.153 176.094 -0.603 0.000 1.018 229 V CA -0.682 61.322 62.300 -0.493 0.000 0.841 229 V CB 0.959 32.585 31.823 -0.329 0.000 0.991 229 V HN 0.635 nan 8.190 nan 0.000 0.437 230 H N 6.094 124.784 119.070 -0.632 0.000 2.587 230 H HA 0.633 5.192 4.556 0.005 0.000 0.325 230 H C -0.706 174.294 175.328 -0.546 0.000 1.012 230 H CA -0.313 55.344 56.048 -0.652 0.000 1.213 230 H CB 1.803 30.919 29.762 -1.077 0.000 1.431 230 H HN 0.461 nan 8.280 nan 0.000 0.492 231 L N 1.989 123.083 121.223 -0.214 0.000 2.341 231 L HA 0.518 4.861 4.340 0.005 0.000 0.267 231 L C 0.341 177.202 176.870 -0.016 0.000 1.009 231 L CA -1.027 53.692 54.840 -0.202 0.000 0.819 231 L CB 2.275 43.982 42.059 -0.588 0.000 1.323 231 L HN 0.518 nan 8.230 nan 0.000 0.425 232 T N -1.848 112.759 114.554 0.089 0.000 2.824 232 T HA 0.509 4.862 4.350 0.005 0.000 0.282 232 T C -0.459 174.383 174.700 0.236 0.000 0.993 232 T CA -1.066 61.114 62.100 0.134 0.000 0.967 232 T CB 1.452 70.376 68.868 0.093 0.000 0.960 232 T HN 0.456 nan 8.240 nan 0.000 0.441 233 K N 2.198 122.717 120.400 0.197 0.000 2.202 233 K HA 0.387 4.710 4.320 0.005 0.000 0.264 233 K C 0.370 177.002 176.600 0.054 0.000 1.010 233 K CA -0.707 55.658 56.287 0.131 0.000 0.940 233 K CB 0.997 33.545 32.500 0.082 0.000 0.983 233 K HN 0.514 nan 8.250 nan 0.000 0.475 234 K N 0.000 120.394 120.400 -0.009 0.000 2.780 234 K HA 0.000 4.323 4.320 0.005 0.000 0.191 234 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 234 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 234 K HN 0.000 nan 8.250 nan 0.000 0.543