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 3ik7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AARPKLHYPN GRGRMESVRW VLAAAGVEFD EEFLETKEQL YKLQDGNHLL DATA SEQUENCE FQQVPMVEID GMKLVQTRSI LHYIADKHNL FGKNLKERTL IDMYVEGTLD DATA SEQUENCE LLELLIMHPF LKPDDQQKEV VNMAQKAIIR YFPVFEKILR GHGQSFLVGN DATA SEQUENCE QLSLADVILL QTILALEEKI PNILSAFPFL QEYTVKLSNI PTIKRFLEPG DATA SEQUENCE SKKKPPPDEI YVRTVYNIFR P 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.059 0.000 1.274 2 A CA 0.000 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 A N 1.510 124.365 122.820 0.059 0.000 2.123 3 A HA 0.207 4.529 4.320 0.005 0.000 0.214 3 A C 1.197 178.832 177.584 0.085 0.000 1.152 3 A CA 0.901 52.983 52.037 0.075 0.000 0.728 3 A CB -0.114 18.924 19.000 0.064 0.000 0.814 3 A HN 0.706 nan 8.150 nan 0.000 0.464 4 R N 1.230 121.773 120.500 0.071 0.000 2.248 4 R HA 0.288 4.631 4.340 0.005 0.000 0.337 4 R C -2.753 173.603 176.300 0.093 0.000 1.085 4 R CA -1.931 54.215 56.100 0.078 0.000 0.934 4 R CB 0.344 30.674 30.300 0.050 0.000 1.034 4 R HN 0.119 nan 8.270 nan 0.000 0.465 5 P HA -0.004 nan 4.420 nan 0.000 0.269 5 P C -1.336 176.023 177.300 0.099 0.000 1.215 5 P CA -0.024 63.139 63.100 0.106 0.000 0.780 5 P CB 0.610 32.362 31.700 0.088 0.000 0.898 6 K N 2.380 122.813 120.400 0.055 0.000 2.413 6 K HA 0.420 4.743 4.320 0.005 0.000 0.257 6 K C -1.438 175.128 176.600 -0.058 0.000 0.946 6 K CA -0.663 55.616 56.287 -0.012 0.000 0.823 6 K CB 0.465 32.941 32.500 -0.040 0.000 1.109 6 K HN 0.204 nan 8.250 nan 0.000 0.427 7 L N 4.955 126.120 121.223 -0.096 0.000 2.264 7 L HA 0.299 4.642 4.340 0.005 0.000 0.289 7 L C -0.300 176.499 176.870 -0.119 0.000 1.044 7 L CA -0.226 54.579 54.840 -0.059 0.000 0.807 7 L CB 1.081 43.112 42.059 -0.047 0.000 1.192 7 L HN 0.572 nan 8.230 nan 0.000 0.425 8 H N 4.599 123.744 119.070 0.125 0.000 2.581 8 H HA 0.460 5.019 4.556 0.005 0.000 0.308 8 H C -1.300 174.235 175.328 0.345 0.000 1.040 8 H CA -0.263 55.889 56.048 0.173 0.000 1.231 8 H CB 1.315 31.147 29.762 0.116 0.000 1.396 8 H HN 0.515 nan 8.280 nan 0.000 0.467 9 Y N 2.629 123.094 120.300 0.276 0.000 2.765 9 Y HA 0.132 4.685 4.550 0.004 0.000 0.350 9 Y C -2.753 173.370 175.900 0.373 0.000 1.196 9 Y CA -1.788 56.499 58.100 0.313 0.000 1.119 9 Y CB 1.544 40.171 38.460 0.277 0.000 1.368 9 Y HN 0.390 nan 8.280 nan 0.000 0.463 10 P HA 0.072 nan 4.420 nan 0.000 0.271 10 P C -0.882 176.581 177.300 0.272 0.000 1.244 10 P CA -0.046 63.136 63.100 0.138 0.000 0.793 10 P CB 0.472 32.194 31.700 0.037 0.000 0.984 11 N N 0.639 119.299 118.700 -0.067 0.000 2.671 11 N HA 0.328 5.071 4.740 0.005 0.000 0.274 11 N C -0.156 175.302 175.510 -0.087 0.000 1.188 11 N CA 0.568 53.300 53.050 -0.530 0.000 1.065 11 N CB -1.222 36.665 38.487 -1.001 0.000 1.415 11 N HN 0.574 nan 8.380 nan 0.000 0.511 12 G N 1.552 110.376 108.800 0.039 0.000 2.322 12 G HA2 0.110 4.073 3.960 0.005 0.000 0.295 12 G HA3 0.110 4.073 3.960 0.005 0.000 0.295 12 G C 0.284 175.176 174.900 -0.013 0.000 1.369 12 G CA -0.695 44.282 45.100 -0.204 0.000 0.821 12 G HN 0.331 nan 8.290 nan 0.000 0.536 13 R N -0.246 120.137 120.500 -0.195 0.000 2.065 13 R HA 0.271 4.614 4.340 0.005 0.000 0.224 13 R C 2.222 178.606 176.300 0.140 0.000 1.161 13 R CA 1.589 57.690 56.100 0.003 0.000 0.923 13 R CB -0.914 29.366 30.300 -0.033 0.000 0.822 13 R HN 1.504 nan 8.270 nan 0.000 0.437 14 G N 0.721 109.648 108.800 0.213 0.000 2.627 14 G HA2 -0.411 3.552 3.960 0.005 0.000 0.312 14 G HA3 -0.411 3.552 3.960 0.005 0.000 0.312 14 G C 0.610 175.598 174.900 0.147 0.000 1.299 14 G CA 0.970 46.300 45.100 0.384 0.000 0.989 14 G HN 0.416 nan 8.290 nan 0.000 0.547 15 R N -0.929 119.618 120.500 0.077 0.000 2.200 15 R HA 0.186 4.529 4.340 0.005 0.000 0.208 15 R C 2.635 178.779 176.300 -0.260 0.000 1.033 15 R CA 1.314 57.367 56.100 -0.078 0.000 1.000 15 R CB -0.198 30.093 30.300 -0.016 0.000 0.906 15 R HN 0.418 nan 8.270 nan 0.000 0.462 16 M N 0.948 120.173 119.600 -0.625 0.000 2.394 16 M HA -0.064 4.419 4.480 0.005 0.000 0.264 16 M C 1.662 177.848 176.300 -0.189 0.000 1.073 16 M CA 1.492 56.471 55.300 -0.534 0.000 1.111 16 M CB 0.094 32.177 32.600 -0.862 0.000 1.401 16 M HN -0.144 nan 8.290 nan 0.000 0.448 17 E N -0.505 119.660 120.200 -0.059 0.000 2.160 17 E HA -0.132 4.221 4.350 0.005 0.000 0.195 17 E C 1.774 178.524 176.600 0.249 0.000 0.991 17 E CA 1.719 58.208 56.400 0.147 0.000 0.810 17 E CB -0.229 29.595 29.700 0.206 0.000 0.742 17 E HN 0.541 nan 8.360 nan 0.000 0.466 18 S N -0.895 114.864 115.700 0.098 0.000 2.382 18 S HA -0.131 4.342 4.470 0.005 0.000 0.228 18 S C 1.963 176.585 174.600 0.037 0.000 1.027 18 S CA 1.126 59.364 58.200 0.065 0.000 0.991 18 S CB -0.197 62.979 63.200 -0.040 0.000 0.823 18 S HN 0.157 nan 8.310 nan 0.000 0.469 19 V N 2.094 121.977 119.914 -0.052 0.000 2.358 19 V HA -0.146 3.977 4.120 0.005 0.000 0.246 19 V C 2.410 178.373 176.094 -0.220 0.000 1.047 19 V CA 1.518 63.739 62.300 -0.132 0.000 1.035 19 V CB -0.627 31.092 31.823 -0.173 0.000 0.658 19 V HN 0.392 nan 8.190 nan 0.000 0.452 20 R N -1.305 119.074 120.500 -0.201 0.000 2.091 20 R HA -0.228 4.115 4.340 0.005 0.000 0.238 20 R C 2.172 178.264 176.300 -0.347 0.000 1.136 20 R CA 2.171 58.123 56.100 -0.247 0.000 0.959 20 R CB -0.475 29.894 30.300 0.116 0.000 0.856 20 R HN 0.528 nan 8.270 nan 0.000 0.437 21 W N 0.381 121.497 121.300 -0.307 0.000 2.355 21 W HA -0.180 4.483 4.660 0.005 0.000 0.309 21 W C 2.251 178.521 176.519 -0.415 0.000 1.206 21 W CA 1.070 58.142 57.345 -0.456 0.000 1.284 21 W CB -0.410 28.968 29.460 -0.135 0.000 1.145 21 W HN -0.173 nan 8.180 nan 0.000 0.502 22 V N 0.276 120.175 119.914 -0.026 0.000 2.453 22 V HA -0.274 3.849 4.120 0.005 0.000 0.247 22 V C 2.038 178.033 176.094 -0.165 0.000 1.048 22 V CA 1.428 63.682 62.300 -0.077 0.000 1.049 22 V CB -0.976 30.807 31.823 -0.067 0.000 0.672 22 V HN 0.175 nan 8.190 nan 0.000 0.457 23 L N 0.190 121.286 121.223 -0.213 0.000 2.017 23 L HA -0.158 4.185 4.340 0.005 0.000 0.208 23 L C 2.781 179.552 176.870 -0.164 0.000 1.073 23 L CA 1.681 56.404 54.840 -0.195 0.000 0.745 23 L CB -0.812 41.120 42.059 -0.211 0.000 0.894 23 L HN 0.357 nan 8.230 nan 0.000 0.432 24 A N 0.023 122.692 122.820 -0.252 0.000 1.877 24 A HA -0.206 4.117 4.320 0.005 0.000 0.216 24 A C 2.531 179.966 177.584 -0.248 0.000 1.186 24 A CA 1.837 53.686 52.037 -0.315 0.000 0.620 24 A CB -0.829 17.655 19.000 -0.860 0.000 0.822 24 A HN 0.413 nan 8.150 nan 0.000 0.443 25 A N -0.224 122.445 122.820 -0.251 0.000 1.908 25 A HA 0.123 4.446 4.320 0.005 0.000 0.218 25 A C 2.340 179.862 177.584 -0.104 0.000 1.181 25 A CA 2.086 54.057 52.037 -0.110 0.000 0.627 25 A CB -0.900 18.085 19.000 -0.025 0.000 0.818 25 A HN 1.187 nan 8.150 nan 0.000 0.445 26 A N -1.629 121.093 122.820 -0.163 0.000 2.235 26 A HA 0.398 4.721 4.320 0.005 0.000 0.208 26 A C 1.726 179.197 177.584 -0.188 0.000 1.172 26 A CA 1.178 53.087 52.037 -0.213 0.000 0.786 26 A CB -1.131 17.596 19.000 -0.454 0.000 0.804 26 A HN 1.987 nan 8.150 nan 0.000 0.479 27 G N -1.156 107.566 108.800 -0.131 0.000 2.225 27 G HA2 -0.162 3.801 3.960 0.005 0.000 0.264 27 G HA3 -0.162 3.801 3.960 0.005 0.000 0.264 27 G C -0.049 174.805 174.900 -0.076 0.000 1.060 27 G CA 0.221 45.272 45.100 -0.081 0.000 0.833 27 G HN 0.832 nan 8.290 nan 0.000 0.498 28 V N 1.055 120.913 119.914 -0.092 0.000 2.333 28 V HA 0.320 4.443 4.120 0.005 0.000 0.274 28 V C 0.682 176.817 176.094 0.069 0.000 1.028 28 V CA -1.027 61.255 62.300 -0.029 0.000 0.851 28 V CB 1.555 33.326 31.823 -0.087 0.000 1.000 28 V HN 0.382 nan 8.190 nan 0.000 0.456 29 E N 4.558 124.776 120.200 0.031 0.000 2.384 29 E HA 0.334 4.687 4.350 0.005 0.000 0.266 29 E C -0.753 175.894 176.600 0.078 0.000 1.012 29 E CA 0.260 56.648 56.400 -0.020 0.000 0.901 29 E CB 1.169 30.841 29.700 -0.047 0.000 0.967 29 E HN 0.586 nan 8.360 nan 0.000 0.435 30 F N -0.222 119.709 119.950 -0.032 0.000 2.643 30 F HA 0.521 5.051 4.527 0.005 0.000 0.314 30 F C -0.750 175.022 175.800 -0.047 0.000 1.096 30 F CA -1.233 56.747 58.000 -0.033 0.000 0.953 30 F CB 1.301 40.281 39.000 -0.033 0.000 1.345 30 F HN 0.035 nan 8.300 nan 0.000 0.468 31 D N 0.671 121.171 120.400 0.167 0.000 2.299 31 D HA 0.419 5.062 4.640 0.005 0.000 0.243 31 D C -1.092 175.238 176.300 0.050 0.000 0.982 31 D CA -0.406 53.603 54.000 0.015 0.000 0.924 31 D CB 2.177 42.952 40.800 -0.041 0.000 1.238 31 D HN 0.676 nan 8.370 nan 0.000 0.484 32 E N 0.346 120.458 120.200 -0.147 0.000 2.266 32 E HA 0.355 4.708 4.350 0.005 0.000 0.268 32 E C -0.857 175.406 176.600 -0.562 0.000 0.879 32 E CA -0.672 55.533 56.400 -0.326 0.000 0.762 32 E CB 2.725 32.145 29.700 -0.466 0.000 1.199 32 E HN 0.306 nan 8.360 nan 0.000 0.422 33 E N 3.178 123.063 120.200 -0.526 0.000 2.267 33 E HA 0.226 4.579 4.350 0.005 0.000 0.248 33 E C -1.261 175.221 176.600 -0.197 0.000 0.899 33 E CA -0.559 55.598 56.400 -0.406 0.000 0.764 33 E CB 0.561 30.038 29.700 -0.372 0.000 1.227 33 E HN 0.237 nan 8.360 nan 0.000 0.421 34 F N 3.361 123.330 119.950 0.032 0.000 2.443 34 F HA 0.223 4.753 4.527 0.005 0.000 0.353 34 F C 0.510 176.337 175.800 0.045 0.000 1.101 34 F CA -0.537 57.501 58.000 0.064 0.000 1.226 34 F CB 0.500 39.539 39.000 0.064 0.000 1.140 34 F HN 0.378 nan 8.300 nan 0.000 0.557 35 L N 4.063 125.438 121.223 0.253 0.000 2.278 35 L HA 0.231 4.574 4.340 0.005 0.000 0.287 35 L C 0.677 177.566 176.870 0.032 0.000 1.072 35 L CA 0.186 55.077 54.840 0.084 0.000 0.819 35 L CB 0.919 42.977 42.059 -0.002 0.000 1.176 35 L HN 0.737 nan 8.230 nan 0.000 0.435 36 E N 0.541 120.741 120.200 0.000 0.000 2.399 36 E HA 0.052 4.405 4.350 0.005 0.000 0.205 36 E C 0.195 176.739 176.600 -0.093 0.000 0.906 36 E CA 0.180 56.562 56.400 -0.030 0.000 0.998 36 E CB 0.968 30.677 29.700 0.013 0.000 1.002 36 E HN 0.727 nan 8.360 nan 0.000 0.501 37 T N -2.210 112.269 114.554 -0.125 0.000 2.887 37 T HA 0.362 4.715 4.350 0.005 0.000 0.292 37 T C 0.585 175.112 174.700 -0.289 0.000 1.087 37 T CA -0.850 61.144 62.100 -0.177 0.000 1.009 37 T CB 2.218 71.007 68.868 -0.132 0.000 1.203 37 T HN -0.218 nan 8.240 nan 0.000 0.518 38 K N 0.452 120.639 120.400 -0.355 0.000 2.074 38 K HA -0.149 4.174 4.320 0.005 0.000 0.209 38 K C 1.884 178.006 176.600 -0.797 0.000 1.048 38 K CA 1.973 57.902 56.287 -0.595 0.000 0.926 38 K CB -0.419 31.757 32.500 -0.541 0.000 0.713 38 K HN 0.702 nan 8.250 nan 0.000 0.444 39 E N 0.154 120.078 120.200 -0.460 0.000 2.106 39 E HA -0.164 4.189 4.350 0.005 0.000 0.192 39 E C 2.086 178.609 176.600 -0.127 0.000 0.984 39 E CA 1.383 57.639 56.400 -0.241 0.000 0.806 39 E CB -0.039 29.614 29.700 -0.079 0.000 0.750 39 E HN 0.389 nan 8.360 nan 0.000 0.458 40 Q N -0.241 119.476 119.800 -0.137 0.000 2.119 40 Q HA -0.115 4.228 4.340 0.005 0.000 0.201 40 Q C 2.112 178.070 176.000 -0.069 0.000 0.972 40 Q CA 0.884 56.645 55.803 -0.070 0.000 0.847 40 Q CB -0.121 28.583 28.738 -0.056 0.000 0.903 40 Q HN 0.197 nan 8.270 nan 0.000 0.433 41 L N -0.398 120.727 121.223 -0.162 0.000 2.017 41 L HA -0.197 4.146 4.340 0.005 0.000 0.208 41 L C 1.837 178.733 176.870 0.043 0.000 1.073 41 L CA 1.786 56.553 54.840 -0.121 0.000 0.745 41 L CB -0.670 41.221 42.059 -0.281 0.000 0.894 41 L HN 0.189 nan 8.230 nan 0.000 0.432 42 Y N 0.229 120.503 120.300 -0.043 0.000 2.151 42 Y HA -0.255 4.297 4.550 0.003 0.000 0.284 42 Y C 2.680 178.581 175.900 0.002 0.000 1.166 42 Y CA 1.098 59.188 58.100 -0.017 0.000 1.163 42 Y CB -0.926 37.523 38.460 -0.018 0.000 0.974 42 Y HN 0.211 nan 8.280 nan 0.000 0.511 43 K N -0.253 120.248 120.400 0.168 0.000 2.057 43 K HA -0.145 4.177 4.320 0.005 0.000 0.207 43 K C 2.093 178.759 176.600 0.111 0.000 1.049 43 K CA 0.758 57.111 56.287 0.110 0.000 0.931 43 K CB -0.628 31.910 32.500 0.064 0.000 0.714 43 K HN 0.231 nan 8.250 nan 0.000 0.440 44 L N 1.693 122.963 121.223 0.077 0.000 2.093 44 L HA -0.170 4.173 4.340 0.005 0.000 0.208 44 L C 2.310 179.261 176.870 0.134 0.000 1.085 44 L CA 1.646 56.529 54.840 0.073 0.000 0.755 44 L CB -0.459 41.599 42.059 -0.001 0.000 0.904 44 L HN 0.212 nan 8.230 nan 0.000 0.435 45 Q N -1.311 118.557 119.800 0.114 0.000 2.062 45 Q HA -0.214 4.129 4.340 0.005 0.000 0.196 45 Q C 1.808 177.847 176.000 0.064 0.000 0.967 45 Q CA 1.552 57.412 55.803 0.095 0.000 0.832 45 Q CB -0.190 28.616 28.738 0.113 0.000 0.899 45 Q HN 0.480 nan 8.270 nan 0.000 0.442 46 D N -0.170 120.271 120.400 0.068 0.000 2.265 46 D HA -0.113 4.529 4.640 0.005 0.000 0.208 46 D C 1.467 177.780 176.300 0.021 0.000 0.977 46 D CA 1.287 55.306 54.000 0.032 0.000 0.871 46 D CB -0.146 40.675 40.800 0.035 0.000 0.925 46 D HN 0.286 nan 8.370 nan 0.000 0.485 47 G N -0.996 107.837 108.800 0.055 0.000 3.189 47 G HA2 -0.038 3.925 3.960 0.005 0.000 0.225 47 G HA3 -0.038 3.925 3.960 0.005 0.000 0.225 47 G C 0.227 174.994 174.900 -0.222 0.000 1.159 47 G CA -0.064 45.029 45.100 -0.010 0.000 0.763 47 G HN 0.187 nan 8.290 nan 0.000 0.549 48 N N 0.534 119.156 118.700 -0.130 0.000 2.725 48 N HA -0.150 4.593 4.740 0.005 0.000 0.249 48 N C 0.513 175.876 175.510 -0.244 0.000 1.103 48 N CA 0.922 53.870 53.050 -0.169 0.000 0.707 48 N CB -1.488 36.897 38.487 -0.170 0.000 1.043 48 N HN 0.586 nan 8.380 nan 0.000 0.553 49 H N -0.494 118.538 119.070 -0.063 0.000 2.544 49 H HA 0.184 4.743 4.556 0.004 0.000 0.269 49 H C 0.775 176.046 175.328 -0.095 0.000 0.970 49 H CA 0.431 56.425 56.048 -0.090 0.000 1.219 49 H CB 0.805 30.493 29.762 -0.124 0.000 1.421 49 H HN 0.228 nan 8.280 nan 0.000 0.555 50 L N 1.957 123.197 121.223 0.030 0.000 2.295 50 L HA 0.075 4.418 4.340 0.005 0.000 0.281 50 L C 1.157 177.990 176.870 -0.062 0.000 1.018 50 L CA -0.441 54.404 54.840 0.008 0.000 0.841 50 L CB 2.095 44.190 42.059 0.060 0.000 1.218 50 L HN 0.014 nan 8.230 nan 0.000 0.424 51 L N 3.600 124.725 121.223 -0.162 0.000 2.013 51 L HA -0.163 4.180 4.340 0.005 0.000 0.212 51 L C 1.096 177.675 176.870 -0.484 0.000 1.073 51 L CA 2.335 56.930 54.840 -0.409 0.000 0.753 51 L CB -0.230 41.450 42.059 -0.631 0.000 0.890 51 L HN 0.460 nan 8.230 nan 0.000 0.432 52 F N -0.547 119.419 119.950 0.028 0.000 2.855 52 F HA 0.316 4.847 4.527 0.006 0.000 0.317 52 F C 0.939 176.766 175.800 0.044 0.000 1.169 52 F CA -0.407 57.611 58.000 0.030 0.000 1.299 52 F CB -0.422 38.594 39.000 0.028 0.000 0.962 52 F HN 0.119 nan 8.300 nan 0.000 0.506 53 Q N -0.841 119.051 119.800 0.152 0.000 2.424 53 Q HA -0.244 4.098 4.340 0.005 0.000 0.234 53 Q C -0.196 175.902 176.000 0.163 0.000 0.748 53 Q CA 0.920 56.805 55.803 0.135 0.000 1.286 53 Q CB -1.448 27.367 28.738 0.129 0.000 1.494 53 Q HN 0.567 nan 8.270 nan 0.000 0.683 54 Q N -0.210 119.696 119.800 0.177 0.000 2.451 54 Q HA 0.734 5.077 4.340 0.005 0.000 0.281 54 Q C -0.542 175.579 176.000 0.202 0.000 1.099 54 Q CA -0.593 55.328 55.803 0.196 0.000 0.806 54 Q CB 2.749 31.587 28.738 0.167 0.000 1.419 54 Q HN 0.129 nan 8.270 nan 0.000 0.427 55 V N -2.231 117.836 119.914 0.254 0.000 2.994 55 V HA 0.690 4.813 4.120 0.005 0.000 0.318 55 V C -2.560 173.716 176.094 0.304 0.000 1.085 55 V CA -2.609 59.873 62.300 0.303 0.000 0.998 55 V CB 0.792 32.870 31.823 0.425 0.000 1.063 55 V HN 0.590 nan 8.190 nan 0.000 0.447 56 P HA 0.228 nan 4.420 nan 0.000 0.265 56 P C -0.642 176.770 177.300 0.186 0.000 1.193 56 P CA 0.191 63.434 63.100 0.238 0.000 0.765 56 P CB 0.203 31.908 31.700 0.010 0.000 0.823 57 M N 3.668 123.398 119.600 0.216 0.000 2.395 57 M HA 0.385 4.868 4.480 0.005 0.000 0.307 57 M C -1.881 174.533 176.300 0.192 0.000 1.091 57 M CA -0.878 54.516 55.300 0.156 0.000 0.919 57 M CB 2.189 34.852 32.600 0.106 0.000 1.662 57 M HN -0.011 nan 8.290 nan 0.000 0.440 58 V N 4.473 124.460 119.914 0.121 0.000 2.483 58 V HA 0.378 4.501 4.120 0.005 0.000 0.297 58 V C -0.427 175.726 176.094 0.098 0.000 1.027 58 V CA -0.777 61.587 62.300 0.108 0.000 0.855 58 V CB 1.868 33.710 31.823 0.033 0.000 0.995 58 V HN 0.794 nan 8.190 nan 0.000 0.424 59 E N 4.936 125.221 120.200 0.140 0.000 2.180 59 E HA 0.585 4.938 4.350 0.005 0.000 0.283 59 E C -0.675 175.968 176.600 0.072 0.000 1.061 59 E CA -0.042 56.417 56.400 0.098 0.000 0.861 59 E CB 1.778 31.557 29.700 0.133 0.000 1.056 59 E HN 0.592 nan 8.360 nan 0.000 0.407 60 I N 2.609 123.208 120.570 0.048 0.000 2.649 60 I HA 0.087 4.260 4.170 0.005 0.000 0.289 60 I C -1.236 174.920 176.117 0.065 0.000 1.222 60 I CA -0.447 60.901 61.300 0.080 0.000 1.046 60 I CB 1.517 39.596 38.000 0.132 0.000 1.272 60 I HN 0.402 nan 8.210 nan 0.000 0.425 61 D N 5.602 126.064 120.400 0.103 0.000 2.751 61 D HA -0.194 4.449 4.640 0.005 0.000 0.233 61 D C 0.960 177.287 176.300 0.045 0.000 1.149 61 D CA 1.786 55.844 54.000 0.097 0.000 0.682 61 D CB -1.252 39.654 40.800 0.176 0.000 1.068 61 D HN 1.300 nan 8.370 nan 0.000 0.429 62 G N -1.564 107.256 108.800 0.034 0.000 2.179 62 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 62 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 62 G C 0.334 175.232 174.900 -0.003 0.000 0.977 62 G CA 0.715 45.826 45.100 0.019 0.000 0.641 62 G HN 0.457 nan 8.290 nan 0.000 0.533 63 M N -0.668 118.915 119.600 -0.029 0.000 2.644 63 M HA 0.549 5.032 4.480 0.005 0.000 0.316 63 M C -0.001 176.272 176.300 -0.045 0.000 1.200 63 M CA -0.624 54.637 55.300 -0.064 0.000 0.944 63 M CB 1.925 34.436 32.600 -0.147 0.000 1.691 63 M HN -0.034 nan 8.290 nan 0.000 0.471 64 K N 2.585 122.958 120.400 -0.045 0.000 2.423 64 K HA 0.494 4.817 4.320 0.005 0.000 0.234 64 K C -1.272 175.302 176.600 -0.044 0.000 1.051 64 K CA -0.174 56.100 56.287 -0.021 0.000 1.021 64 K CB 0.445 32.943 32.500 -0.003 0.000 1.474 64 K HN 0.543 nan 8.250 nan 0.000 0.474 65 L N 3.357 124.550 121.223 -0.048 0.000 2.331 65 L HA 0.327 4.670 4.340 0.005 0.000 0.278 65 L C 0.419 177.292 176.870 0.006 0.000 1.106 65 L CA -0.659 54.152 54.840 -0.049 0.000 0.824 65 L CB 0.650 42.659 42.059 -0.084 0.000 1.142 65 L HN 0.265 nan 8.230 nan 0.000 0.443 66 V N 0.352 120.280 119.914 0.024 0.000 3.155 66 V HA 0.620 4.743 4.120 0.005 0.000 0.313 66 V C -1.031 175.118 176.094 0.091 0.000 1.162 66 V CA -0.795 61.548 62.300 0.071 0.000 1.048 66 V CB 1.893 33.773 31.823 0.095 0.000 1.092 66 V HN 0.830 nan 8.190 nan 0.000 0.447 67 Q N 0.287 120.148 119.800 0.102 0.000 2.476 67 Q HA -0.126 4.216 4.340 0.005 0.000 0.256 67 Q C 0.818 176.829 176.000 0.018 0.000 1.269 67 Q CA 0.852 56.701 55.803 0.076 0.000 0.627 67 Q CB -1.759 27.039 28.738 0.101 0.000 0.751 67 Q HN 1.190 nan 8.270 nan 0.000 0.317 68 T N 1.896 116.446 114.554 -0.006 0.000 2.635 68 T HA -0.243 4.110 4.350 0.005 0.000 0.267 68 T C 1.755 176.393 174.700 -0.104 0.000 1.040 68 T CA 2.008 64.078 62.100 -0.049 0.000 1.156 68 T CB -0.006 68.830 68.868 -0.054 0.000 0.863 68 T HN 0.467 nan 8.240 nan 0.000 0.430 69 R N 0.924 121.346 120.500 -0.130 0.000 2.091 69 R HA -0.069 4.274 4.340 0.005 0.000 0.238 69 R C 2.928 178.929 176.300 -0.499 0.000 1.136 69 R CA 1.700 57.616 56.100 -0.307 0.000 0.959 69 R CB -0.413 29.770 30.300 -0.196 0.000 0.856 69 R HN 0.305 nan 8.270 nan 0.000 0.437 70 S N 0.751 116.348 115.700 -0.172 0.000 2.383 70 S HA -0.056 4.417 4.470 0.005 0.000 0.227 70 S C 1.977 176.605 174.600 0.048 0.000 1.026 70 S CA 0.947 59.146 58.200 -0.001 0.000 0.981 70 S CB -0.149 63.106 63.200 0.092 0.000 0.818 70 S HN 0.210 nan 8.310 nan 0.000 0.472 71 I N 1.493 122.067 120.570 0.007 0.000 2.226 71 I HA -0.175 3.997 4.170 0.005 0.000 0.245 71 I C 2.086 178.246 176.117 0.072 0.000 1.100 71 I CA 1.097 62.430 61.300 0.055 0.000 1.374 71 I CB -0.422 37.583 38.000 0.009 0.000 1.057 71 I HN 0.221 nan 8.210 nan 0.000 0.413 72 L N -0.251 120.946 121.223 -0.044 0.000 2.017 72 L HA -0.239 4.104 4.340 0.005 0.000 0.208 72 L C 2.596 179.483 176.870 0.029 0.000 1.073 72 L CA 1.662 56.466 54.840 -0.059 0.000 0.745 72 L CB -1.039 40.930 42.059 -0.151 0.000 0.894 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 H N -1.988 117.132 119.070 0.084 0.000 2.319 73 H HA -0.271 4.288 4.556 0.005 0.000 0.299 73 H C 2.155 177.630 175.328 0.245 0.000 1.092 73 H CA 1.863 58.036 56.048 0.209 0.000 1.302 73 H CB -0.160 29.798 29.762 0.326 0.000 1.373 73 H HN 0.262 nan 8.280 nan 0.000 0.497 74 Y N 1.462 121.904 120.300 0.236 0.000 2.114 74 Y HA -0.236 4.317 4.550 0.005 0.000 0.284 74 Y C 2.294 178.274 175.900 0.134 0.000 1.143 74 Y CA 1.534 59.730 58.100 0.159 0.000 1.135 74 Y CB -0.496 38.026 38.460 0.104 0.000 0.980 74 Y HN 0.068 nan 8.280 nan 0.000 0.499 75 I N 0.257 120.878 120.570 0.085 0.000 2.208 75 I HA -0.356 3.817 4.170 0.005 0.000 0.245 75 I C 2.661 178.806 176.117 0.047 0.000 1.097 75 I CA 1.331 62.659 61.300 0.047 0.000 1.363 75 I CB -0.796 37.263 38.000 0.099 0.000 1.051 75 I HN 0.357 nan 8.210 nan 0.000 0.413 76 A N 0.182 123.024 122.820 0.037 0.000 1.933 76 A HA -0.226 4.097 4.320 0.005 0.000 0.218 76 A C 1.960 179.600 177.584 0.094 0.000 1.175 76 A CA 1.957 54.008 52.037 0.025 0.000 0.628 76 A CB -0.483 18.420 19.000 -0.162 0.000 0.814 76 A HN 0.333 nan 8.150 nan 0.000 0.444 77 D N -0.460 120.002 120.400 0.103 0.000 2.224 77 D HA -0.043 4.600 4.640 0.005 0.000 0.205 77 D C 1.599 177.811 176.300 -0.147 0.000 0.965 77 D CA 0.728 54.745 54.000 0.028 0.000 0.852 77 D CB -0.031 40.787 40.800 0.030 0.000 0.947 77 D HN 0.225 nan 8.370 nan 0.000 0.494 78 K N 0.013 120.226 120.400 -0.312 0.000 2.418 78 K HA 0.000 4.323 4.320 0.005 0.000 0.195 78 K C 0.642 176.876 176.600 -0.610 0.000 1.035 78 K CA 0.589 56.574 56.287 -0.504 0.000 1.003 78 K CB 0.222 32.294 32.500 -0.714 0.000 0.793 78 K HN 0.373 nan 8.250 nan 0.000 0.494 79 H N -0.131 118.885 119.070 -0.090 0.000 2.750 79 H HA 0.126 4.684 4.556 0.005 0.000 0.252 79 H C -0.291 175.010 175.328 -0.046 0.000 1.176 79 H CA -0.313 55.698 56.048 -0.062 0.000 0.987 79 H CB 0.118 29.843 29.762 -0.062 0.000 1.810 79 H HN 0.233 nan 8.280 nan 0.000 0.630 80 N N 1.517 120.233 118.700 0.027 0.000 2.725 80 N HA -0.178 4.565 4.740 0.005 0.000 0.251 80 N C -0.235 175.288 175.510 0.022 0.000 1.031 80 N CA 0.111 53.174 53.050 0.021 0.000 0.720 80 N CB -0.863 37.623 38.487 -0.002 0.000 0.930 80 N HN 0.396 nan 8.380 nan 0.000 0.543 81 L N -0.318 120.930 121.223 0.041 0.000 2.857 81 L HA 0.236 4.579 4.340 0.005 0.000 0.249 81 L C 0.492 177.371 176.870 0.014 0.000 1.172 81 L CA -0.139 54.700 54.840 -0.003 0.000 0.980 81 L CB 0.161 42.198 42.059 -0.038 0.000 1.299 81 L HN 0.102 nan 8.230 nan 0.000 0.535 82 F N 1.117 121.055 119.950 -0.021 0.000 2.805 82 F HA 0.529 5.059 4.527 0.004 0.000 0.317 82 F C 1.145 176.924 175.800 -0.036 0.000 1.146 82 F CA -0.548 57.438 58.000 -0.022 0.000 1.265 82 F CB 0.135 39.119 39.000 -0.026 0.000 0.992 82 F HN 0.078 nan 8.300 nan 0.000 0.511 83 G N 1.393 110.293 108.800 0.168 0.000 2.782 83 G HA2 -0.263 3.700 3.960 0.005 0.000 0.228 83 G HA3 -0.263 3.700 3.960 0.005 0.000 0.228 83 G C 0.570 175.491 174.900 0.035 0.000 1.372 83 G CA -0.294 44.854 45.100 0.079 0.000 0.862 83 G HN 0.256 nan 8.290 nan 0.000 0.547 84 K N 0.508 120.914 120.400 0.010 0.000 2.374 84 K HA 0.165 4.487 4.320 0.005 0.000 0.202 84 K C 0.637 177.225 176.600 -0.019 0.000 1.040 84 K CA 0.744 57.027 56.287 -0.007 0.000 1.085 84 K CB 0.340 32.836 32.500 -0.007 0.000 0.873 84 K HN 0.778 nan 8.250 nan 0.000 0.539 85 N N -1.758 116.927 118.700 -0.025 0.000 3.179 85 N HA 0.017 4.760 4.740 0.005 0.000 0.250 85 N C 0.077 175.551 175.510 -0.060 0.000 1.507 85 N CA -0.762 52.264 53.050 -0.040 0.000 0.883 85 N CB 0.219 38.691 38.487 -0.025 0.000 1.435 85 N HN -0.215 nan 8.380 nan 0.000 0.532 86 L N 0.315 121.497 121.223 -0.068 0.000 2.093 86 L HA 0.152 4.495 4.340 0.005 0.000 0.208 86 L C 1.638 178.467 176.870 -0.068 0.000 1.085 86 L CA 1.787 56.575 54.840 -0.087 0.000 0.755 86 L CB -0.672 41.341 42.059 -0.077 0.000 0.904 86 L HN 0.614 nan 8.230 nan 0.000 0.435 87 K N -0.335 120.039 120.400 -0.042 0.000 2.026 87 K HA -0.182 4.141 4.320 0.005 0.000 0.208 87 K C 1.939 178.521 176.600 -0.029 0.000 1.048 87 K CA 1.883 58.152 56.287 -0.030 0.000 0.929 87 K CB -0.234 32.258 32.500 -0.012 0.000 0.713 87 K HN 0.509 nan 8.250 nan 0.000 0.439 88 E N 0.595 120.787 120.200 -0.014 0.000 2.047 88 E HA -0.177 4.176 4.350 0.005 0.000 0.191 88 E C 2.242 178.848 176.600 0.010 0.000 0.987 88 E CA 0.701 57.105 56.400 0.007 0.000 0.799 88 E CB -0.097 29.621 29.700 0.030 0.000 0.752 88 E HN 0.215 nan 8.360 nan 0.000 0.449 89 R N 0.668 121.160 120.500 -0.012 0.000 2.091 89 R HA -0.151 4.192 4.340 0.005 0.000 0.238 89 R C 2.139 178.431 176.300 -0.014 0.000 1.136 89 R CA 1.920 58.002 56.100 -0.030 0.000 0.959 89 R CB -0.210 29.925 30.300 -0.275 0.000 0.856 89 R HN 0.106 nan 8.270 nan 0.000 0.437 90 T N 1.409 115.922 114.554 -0.069 0.000 2.777 90 T HA -0.082 4.271 4.350 0.005 0.000 0.266 90 T C 1.822 176.459 174.700 -0.105 0.000 1.040 90 T CA 1.257 63.315 62.100 -0.069 0.000 1.141 90 T CB -0.097 68.730 68.868 -0.069 0.000 0.868 90 T HN 0.179 nan 8.240 nan 0.000 0.444 91 L N 0.319 121.435 121.223 -0.178 0.000 2.046 91 L HA -0.024 4.319 4.340 0.005 0.000 0.208 91 L C 2.485 178.950 176.870 -0.674 0.000 1.077 91 L CA 1.211 55.764 54.840 -0.479 0.000 0.747 91 L CB -0.598 41.209 42.059 -0.420 0.000 0.896 91 L HN 0.261 nan 8.230 nan 0.000 0.432 92 I N -0.267 120.166 120.570 -0.229 0.000 2.226 92 I HA -0.307 3.866 4.170 0.005 0.000 0.245 92 I C 2.355 178.505 176.117 0.055 0.000 1.100 92 I CA 1.290 62.569 61.300 -0.035 0.000 1.374 92 I CB -0.411 37.674 38.000 0.142 0.000 1.057 92 I HN 0.339 nan 8.210 nan 0.000 0.413 93 D N 1.130 121.628 120.400 0.163 0.000 2.084 93 D HA -0.196 4.446 4.640 0.005 0.000 0.194 93 D C 2.324 178.705 176.300 0.134 0.000 0.990 93 D CA 1.695 55.821 54.000 0.209 0.000 0.826 93 D CB -0.059 40.852 40.800 0.185 0.000 0.971 93 D HN 0.202 nan 8.370 nan 0.000 0.453 94 M N -0.702 118.932 119.600 0.056 0.000 2.117 94 M HA -0.201 4.282 4.480 0.005 0.000 0.262 94 M C 2.164 178.634 176.300 0.284 0.000 1.065 94 M CA 1.062 56.433 55.300 0.119 0.000 1.114 94 M CB -0.289 32.352 32.600 0.069 0.000 1.361 94 M HN 0.114 nan 8.290 nan 0.000 0.408 95 Y N -0.192 120.223 120.300 0.192 0.000 2.145 95 Y HA -0.145 4.407 4.550 0.004 0.000 0.286 95 Y C 2.564 178.585 175.900 0.201 0.000 1.145 95 Y CA 0.723 58.989 58.100 0.278 0.000 1.148 95 Y CB -1.573 37.051 38.460 0.275 0.000 0.981 95 Y HN -0.019 nan 8.280 nan 0.000 0.507 96 V N 0.265 120.341 119.914 0.270 0.000 2.287 96 V HA -0.256 3.867 4.120 0.005 0.000 0.248 96 V C 2.384 178.551 176.094 0.122 0.000 1.053 96 V CA 2.077 64.455 62.300 0.130 0.000 1.027 96 V CB -0.488 31.378 31.823 0.072 0.000 0.646 96 V HN 0.293 nan 8.190 nan 0.000 0.447 97 E N 0.591 120.885 120.200 0.156 0.000 2.051 97 E HA -0.164 4.189 4.350 0.005 0.000 0.192 97 E C 2.358 179.033 176.600 0.124 0.000 0.991 97 E CA 1.584 58.062 56.400 0.130 0.000 0.799 97 E CB -0.829 28.955 29.700 0.140 0.000 0.748 97 E HN 0.617 nan 8.360 nan 0.000 0.449 98 G N 0.636 109.554 108.800 0.195 0.000 2.421 98 G HA2 -0.252 3.711 3.960 0.005 0.000 0.216 98 G HA3 -0.252 3.711 3.960 0.005 0.000 0.216 98 G C 1.703 176.601 174.900 -0.004 0.000 1.171 98 G CA 1.527 46.769 45.100 0.237 0.000 0.775 98 G HN 0.250 nan 8.290 nan 0.000 0.543 99 T N 1.590 116.174 114.554 0.051 0.000 2.759 99 T HA -0.057 4.296 4.350 0.005 0.000 0.269 99 T C 2.399 177.003 174.700 -0.159 0.000 1.042 99 T CA 0.930 62.972 62.100 -0.097 0.000 1.140 99 T CB -0.215 68.652 68.868 -0.002 0.000 0.864 99 T HN 0.153 nan 8.240 nan 0.000 0.455 100 L N 0.905 122.083 121.223 -0.074 0.000 2.131 100 L HA -0.111 4.232 4.340 0.005 0.000 0.210 100 L C 2.367 179.191 176.870 -0.076 0.000 1.092 100 L CA 1.018 55.818 54.840 -0.068 0.000 0.759 100 L CB -0.601 41.441 42.059 -0.028 0.000 0.903 100 L HN 0.164 nan 8.230 nan 0.000 0.435 101 D N -0.011 120.342 120.400 -0.078 0.000 2.178 101 D HA -0.165 4.478 4.640 0.005 0.000 0.201 101 D C 2.036 178.256 176.300 -0.134 0.000 0.980 101 D CA 1.003 54.971 54.000 -0.053 0.000 0.842 101 D CB 0.016 40.841 40.800 0.042 0.000 0.948 101 D HN 0.172 nan 8.370 nan 0.000 0.472 102 L N 0.394 121.415 121.223 -0.337 0.000 2.068 102 L HA -0.003 4.340 4.340 0.005 0.000 0.204 102 L C 2.021 178.785 176.870 -0.176 0.000 1.076 102 L CA 1.098 55.727 54.840 -0.353 0.000 0.753 102 L CB -0.719 40.940 42.059 -0.667 0.000 0.910 102 L HN -0.038 nan 8.230 nan 0.000 0.439 103 L N 0.004 121.134 121.223 -0.155 0.000 2.127 103 L HA -0.206 4.136 4.340 0.005 0.000 0.211 103 L C 2.411 179.256 176.870 -0.041 0.000 1.089 103 L CA 1.870 56.656 54.840 -0.090 0.000 0.757 103 L CB -0.739 41.266 42.059 -0.091 0.000 0.899 103 L HN 0.457 nan 8.230 nan 0.000 0.434 104 E N -0.328 119.852 120.200 -0.035 0.000 2.130 104 E HA -0.250 4.103 4.350 0.005 0.000 0.196 104 E C 2.077 178.697 176.600 0.033 0.000 0.998 104 E CA 1.791 58.195 56.400 0.007 0.000 0.806 104 E CB -0.412 29.292 29.700 0.006 0.000 0.738 104 E HN 0.621 nan 8.360 nan 0.000 0.459 105 L N -0.350 120.883 121.223 0.016 0.000 2.083 105 L HA -0.175 4.168 4.340 0.005 0.000 0.209 105 L C 2.232 179.147 176.870 0.074 0.000 1.083 105 L CA 0.565 55.432 54.840 0.046 0.000 0.752 105 L CB -0.475 41.596 42.059 0.020 0.000 0.899 105 L HN 0.250 nan 8.230 nan 0.000 0.433 106 L N -0.324 120.918 121.223 0.032 0.000 2.056 106 L HA -0.162 4.181 4.340 0.005 0.000 0.207 106 L C 2.498 179.423 176.870 0.090 0.000 1.078 106 L CA 1.832 56.692 54.840 0.034 0.000 0.749 106 L CB -0.760 41.292 42.059 -0.011 0.000 0.901 106 L HN 0.258 nan 8.230 nan 0.000 0.433 107 I N -0.718 119.908 120.570 0.093 0.000 2.286 107 I HA -0.296 3.877 4.170 0.005 0.000 0.248 107 I C 2.276 178.529 176.117 0.227 0.000 1.115 107 I CA 1.123 62.511 61.300 0.146 0.000 1.392 107 I CB -0.078 37.993 38.000 0.119 0.000 1.065 107 I HN 0.217 nan 8.210 nan 0.000 0.418 108 M N -0.999 118.722 119.600 0.201 0.000 2.509 108 M HA -0.050 4.433 4.480 0.005 0.000 0.250 108 M C 2.088 178.515 176.300 0.212 0.000 1.132 108 M CA 1.071 56.526 55.300 0.260 0.000 1.080 108 M CB -1.356 31.345 32.600 0.169 0.000 1.408 108 M HN 0.317 nan 8.290 nan 0.000 0.484 109 H N 1.547 120.649 119.070 0.054 0.000 2.352 109 H HA -0.082 4.477 4.556 0.006 0.000 0.299 109 H C -1.004 174.277 175.328 -0.079 0.000 1.097 109 H CA 1.741 57.790 56.048 0.002 0.000 1.311 109 H CB -0.726 29.030 29.762 -0.009 0.000 1.377 109 H HN 0.155 nan 8.280 nan 0.000 0.504 110 P HA -0.091 nan 4.420 nan 0.000 0.228 110 P C 0.265 177.194 177.300 -0.619 0.000 1.151 110 P CA 1.064 63.881 63.100 -0.471 0.000 0.770 110 P CB -0.357 30.933 31.700 -0.684 0.000 0.786 111 F N -1.938 118.002 119.950 -0.016 0.000 2.639 111 F HA 0.255 4.785 4.527 0.005 0.000 0.302 111 F C 0.923 176.740 175.800 0.029 0.000 1.097 111 F CA -0.478 57.530 58.000 0.013 0.000 1.294 111 F CB -0.410 38.562 39.000 -0.047 0.000 1.027 111 F HN -0.231 nan 8.300 nan 0.000 0.550 112 L N 0.306 121.550 121.223 0.035 0.000 2.379 112 L HA 0.340 4.683 4.340 0.005 0.000 0.269 112 L C 0.434 177.304 176.870 -0.001 0.000 1.084 112 L CA -1.152 53.694 54.840 0.009 0.000 0.802 112 L CB 0.774 42.785 42.059 -0.080 0.000 1.175 112 L HN -0.142 nan 8.230 nan 0.000 0.448 113 K N 2.568 122.979 120.400 0.018 0.000 2.530 113 K HA -0.061 4.262 4.320 0.005 0.000 0.280 113 K C -1.669 174.920 176.600 -0.018 0.000 1.004 113 K CA -0.522 55.770 56.287 0.009 0.000 1.071 113 K CB 0.187 32.695 32.500 0.013 0.000 0.876 113 K HN 0.239 nan 8.250 nan 0.000 0.487 114 P HA -0.193 nan 4.420 nan 0.000 0.218 114 P C 0.251 177.546 177.300 -0.007 0.000 1.146 114 P CA 1.237 64.326 63.100 -0.018 0.000 0.813 114 P CB 0.260 31.959 31.700 -0.003 0.000 0.778 115 D N -1.267 119.133 120.400 -0.000 0.000 2.149 115 D HA -0.122 4.521 4.640 0.005 0.000 0.201 115 D C 1.372 177.678 176.300 0.010 0.000 0.972 115 D CA 0.930 54.934 54.000 0.008 0.000 0.835 115 D CB -0.349 40.457 40.800 0.009 0.000 0.966 115 D HN 0.025 nan 8.370 nan 0.000 0.476 116 D N -0.032 120.370 120.400 0.002 0.000 2.269 116 D HA -0.098 4.545 4.640 0.005 0.000 0.208 116 D C 1.820 178.124 176.300 0.007 0.000 0.963 116 D CA 0.430 54.435 54.000 0.007 0.000 0.864 116 D CB -0.142 40.660 40.800 0.004 0.000 0.936 116 D HN 0.403 nan 8.370 nan 0.000 0.505 117 Q N 0.062 119.844 119.800 -0.029 0.000 2.124 117 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 117 Q C 2.040 178.147 176.000 0.178 0.000 0.977 117 Q CA 1.038 56.819 55.803 -0.038 0.000 0.850 117 Q CB 0.019 28.653 28.738 -0.173 0.000 0.901 117 Q HN 0.195 nan 8.270 nan 0.000 0.429 118 Q N 0.606 120.466 119.800 0.100 0.000 2.046 118 Q HA -0.128 4.214 4.340 0.005 0.000 0.200 118 Q C 1.843 177.891 176.000 0.080 0.000 0.975 118 Q CA 1.274 57.131 55.803 0.091 0.000 0.836 118 Q CB 0.196 28.967 28.738 0.055 0.000 0.896 118 Q HN 0.075 nan 8.270 nan 0.000 0.428 119 K N 0.255 120.693 120.400 0.064 0.000 2.074 119 K HA -0.173 4.150 4.320 0.005 0.000 0.209 119 K C 1.798 178.440 176.600 0.069 0.000 1.048 119 K CA 1.222 57.542 56.287 0.054 0.000 0.926 119 K CB -0.040 32.486 32.500 0.042 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.557 120.819 120.200 0.104 0.000 2.208 120 E HA -0.071 4.282 4.350 0.005 0.000 0.193 120 E C 2.172 178.838 176.600 0.109 0.000 0.988 120 E CA 0.386 56.864 56.400 0.129 0.000 0.828 120 E CB -0.238 29.579 29.700 0.196 0.000 0.763 120 E HN 0.024 nan 8.360 nan 0.000 0.478 121 V N 0.806 120.781 119.914 0.102 0.000 2.295 121 V HA -0.222 3.901 4.120 0.005 0.000 0.246 121 V C 2.514 178.614 176.094 0.010 0.000 1.049 121 V CA 1.291 63.592 62.300 0.003 0.000 1.024 121 V CB -0.589 31.229 31.823 -0.009 0.000 0.648 121 V HN 0.068 nan 8.190 nan 0.000 0.447 122 V N 0.903 120.835 119.914 0.029 0.000 2.252 122 V HA -0.289 3.834 4.120 0.005 0.000 0.249 122 V C 2.320 178.426 176.094 0.018 0.000 1.056 122 V CA 2.423 64.737 62.300 0.024 0.000 1.022 122 V CB -0.908 30.932 31.823 0.028 0.000 0.641 122 V HN 0.583 nan 8.190 nan 0.000 0.445 123 N N -0.592 118.123 118.700 0.025 0.000 2.244 123 N HA -0.125 4.618 4.740 0.005 0.000 0.183 123 N C 1.713 177.229 175.510 0.010 0.000 1.016 123 N CA 1.452 54.514 53.050 0.021 0.000 0.866 123 N CB -0.439 38.066 38.487 0.032 0.000 0.980 123 N HN 0.478 nan 8.380 nan 0.000 0.430 124 M N 0.663 120.265 119.600 0.004 0.000 2.080 124 M HA -0.149 4.334 4.480 0.005 0.000 0.260 124 M C 1.892 178.163 176.300 -0.048 0.000 1.068 124 M CA 1.633 56.919 55.300 -0.023 0.000 1.109 124 M CB -0.050 32.526 32.600 -0.040 0.000 1.342 124 M HN 0.189 nan 8.290 nan 0.000 0.405 125 A N -0.077 122.725 122.820 -0.029 0.000 1.902 125 A HA -0.241 4.082 4.320 0.005 0.000 0.217 125 A C 1.887 179.452 177.584 -0.032 0.000 1.181 125 A CA 1.885 53.907 52.037 -0.024 0.000 0.623 125 A CB -0.795 18.212 19.000 0.013 0.000 0.818 125 A HN 0.717 nan 8.150 nan 0.000 0.443 126 Q N -0.680 119.111 119.800 -0.015 0.000 2.079 126 Q HA -0.133 4.210 4.340 0.005 0.000 0.200 126 Q C 2.056 178.034 176.000 -0.037 0.000 0.974 126 Q CA 1.243 57.039 55.803 -0.012 0.000 0.840 126 Q CB -0.156 28.581 28.738 -0.001 0.000 0.898 126 Q HN 0.414 nan 8.270 nan 0.000 0.430 127 K N 0.630 121.011 120.400 -0.032 0.000 2.026 127 K HA -0.098 4.225 4.320 0.005 0.000 0.208 127 K C 2.063 178.642 176.600 -0.035 0.000 1.048 127 K CA 1.241 57.523 56.287 -0.008 0.000 0.929 127 K CB -0.420 32.124 32.500 0.073 0.000 0.713 127 K HN 0.173 nan 8.250 nan 0.000 0.439 128 A N 2.095 124.814 122.820 -0.170 0.000 1.883 128 A HA -0.157 4.166 4.320 0.005 0.000 0.217 128 A C 2.182 179.396 177.584 -0.616 0.000 1.186 128 A CA 1.856 53.557 52.037 -0.559 0.000 0.624 128 A CB -0.686 17.782 19.000 -0.888 0.000 0.822 128 A HN 0.461 nan 8.150 nan 0.000 0.444 129 I N -3.432 116.975 120.570 -0.272 0.000 2.617 129 I HA 0.003 4.176 4.170 0.005 0.000 0.256 129 I C 2.011 178.178 176.117 0.083 0.000 1.167 129 I CA 1.171 62.485 61.300 0.023 0.000 1.469 129 I CB -0.257 37.889 38.000 0.243 0.000 1.098 129 I HN 0.227 nan 8.210 nan 0.000 0.436 130 I N 0.928 121.481 120.570 -0.028 0.000 2.429 130 I HA -0.034 4.139 4.170 0.005 0.000 0.247 130 I C 2.789 178.819 176.117 -0.145 0.000 1.099 130 I CA 0.864 62.137 61.300 -0.044 0.000 1.422 130 I CB -0.168 37.798 38.000 -0.058 0.000 1.112 130 I HN 0.102 nan 8.210 nan 0.000 0.430 131 R N -0.716 119.619 120.500 -0.275 0.000 2.128 131 R HA -0.001 4.342 4.340 0.005 0.000 0.211 131 R C 1.683 177.523 176.300 -0.766 0.000 1.067 131 R CA 1.159 56.917 56.100 -0.570 0.000 1.010 131 R CB 0.177 29.997 30.300 -0.800 0.000 0.922 131 R HN 0.223 nan 8.270 nan 0.000 0.457 132 Y N -2.360 117.789 120.300 -0.251 0.000 2.697 132 Y HA 0.172 4.725 4.550 0.004 0.000 0.268 132 Y C 1.585 177.345 175.900 -0.234 0.000 1.092 132 Y CA -0.155 57.764 58.100 -0.301 0.000 1.304 132 Y CB -0.359 38.003 38.460 -0.164 0.000 1.446 132 Y HN -0.161 nan 8.280 nan 0.000 0.491 133 F N 0.985 120.834 119.950 -0.169 0.000 2.120 133 F HA -0.094 4.436 4.527 0.006 0.000 0.300 133 F C -0.672 174.910 175.800 -0.362 0.000 1.095 133 F CA 0.700 58.444 58.000 -0.427 0.000 1.249 133 F CB -2.395 35.910 39.000 -1.158 0.000 0.995 133 F HN 0.087 nan 8.300 nan 0.000 0.480 134 P HA -0.079 nan 4.420 nan 0.000 0.221 134 P C 2.035 179.317 177.300 -0.031 0.000 1.150 134 P CA 0.997 64.193 63.100 0.160 0.000 0.800 134 P CB -0.001 31.799 31.700 0.166 0.000 0.787 135 V N -1.304 118.477 119.914 -0.222 0.000 2.307 135 V HA -0.209 3.914 4.120 0.005 0.000 0.245 135 V C 2.058 177.961 176.094 -0.319 0.000 1.045 135 V CA 1.774 63.865 62.300 -0.348 0.000 1.024 135 V CB -1.384 30.081 31.823 -0.596 0.000 0.651 135 V HN -0.025 nan 8.190 nan 0.000 0.449 136 F N 0.595 120.449 119.950 -0.160 0.000 2.259 136 F HA -0.019 4.511 4.527 0.004 0.000 0.298 136 F C 2.398 178.061 175.800 -0.229 0.000 1.088 136 F CA 1.248 59.091 58.000 -0.262 0.000 1.358 136 F CB -0.738 38.099 39.000 -0.272 0.000 1.040 136 F HN 0.199 nan 8.300 nan 0.000 0.505 137 E N 1.069 121.302 120.200 0.055 0.000 2.077 137 E HA -0.226 4.127 4.350 0.005 0.000 0.193 137 E C 2.221 178.780 176.600 -0.068 0.000 0.989 137 E CA 1.587 58.038 56.400 0.086 0.000 0.800 137 E CB -0.187 29.701 29.700 0.313 0.000 0.746 137 E HN 0.300 nan 8.360 nan 0.000 0.452 138 K N 0.012 120.364 120.400 -0.079 0.000 2.057 138 K HA -0.111 4.212 4.320 0.005 0.000 0.206 138 K C 2.140 178.605 176.600 -0.226 0.000 1.050 138 K CA 1.460 57.656 56.287 -0.152 0.000 0.935 138 K CB -0.231 32.207 32.500 -0.103 0.000 0.715 138 K HN 0.183 nan 8.250 nan 0.000 0.439 139 I N 1.228 121.670 120.570 -0.215 0.000 2.151 139 I HA -0.317 3.856 4.170 0.005 0.000 0.243 139 I C 2.061 177.896 176.117 -0.470 0.000 1.080 139 I CA 1.325 62.438 61.300 -0.311 0.000 1.339 139 I CB -0.123 37.741 38.000 -0.225 0.000 1.039 139 I HN 0.195 nan 8.210 nan 0.000 0.409 140 L N -0.248 120.795 121.223 -0.299 0.000 2.313 140 L HA -0.068 4.275 4.340 0.005 0.000 0.214 140 L C 2.616 179.290 176.870 -0.327 0.000 1.119 140 L CA 0.556 55.301 54.840 -0.158 0.000 0.809 140 L CB -0.417 41.592 42.059 -0.083 0.000 0.933 140 L HN 0.205 nan 8.230 nan 0.000 0.449 141 R N 0.441 120.523 120.500 -0.696 0.000 2.062 141 R HA -0.073 4.270 4.340 0.005 0.000 0.226 141 R C 2.268 178.307 176.300 -0.435 0.000 1.125 141 R CA 1.225 56.661 56.100 -1.106 0.000 0.966 141 R CB -0.419 29.211 30.300 -1.116 0.000 0.861 141 R HN 0.296 nan 8.270 nan 0.000 0.433 142 G N 0.657 109.262 108.800 -0.325 0.000 2.469 142 G HA2 -0.305 3.658 3.960 0.005 0.000 0.219 142 G HA3 -0.305 3.658 3.960 0.005 0.000 0.219 142 G C 1.066 175.927 174.900 -0.064 0.000 1.150 142 G CA 1.550 46.533 45.100 -0.195 0.000 0.763 142 G HN 0.676 nan 8.290 nan 0.000 0.561 143 H N -1.860 117.177 119.070 -0.055 0.000 2.755 143 H HA 0.365 4.923 4.556 0.005 0.000 0.273 143 H C 1.768 177.101 175.328 0.007 0.000 1.055 143 H CA -0.864 55.181 56.048 -0.006 0.000 1.191 143 H CB -0.680 29.099 29.762 0.028 0.000 1.536 143 H HN 0.375 nan 8.280 nan 0.000 0.529 144 G N 0.906 109.871 108.800 0.276 0.000 2.280 144 G HA2 -0.365 3.597 3.960 0.005 0.000 0.282 144 G HA3 -0.365 3.597 3.960 0.005 0.000 0.282 144 G C 0.050 175.027 174.900 0.127 0.000 1.000 144 G CA 0.766 45.976 45.100 0.183 0.000 0.751 144 G HN 0.621 nan 8.290 nan 0.000 0.515 145 Q N -0.389 119.432 119.800 0.035 0.000 2.260 145 Q HA 0.511 4.854 4.340 0.005 0.000 0.242 145 Q C 1.335 177.293 176.000 -0.069 0.000 0.932 145 Q CA 0.028 55.706 55.803 -0.208 0.000 0.891 145 Q CB 1.131 29.461 28.738 -0.679 0.000 1.222 145 Q HN 0.196 nan 8.270 nan 0.000 0.453 146 S N 0.731 116.337 115.700 -0.158 0.000 2.474 146 S HA 0.001 4.474 4.470 0.005 0.000 0.235 146 S C -0.137 174.271 174.600 -0.320 0.000 0.997 146 S CA 0.923 58.937 58.200 -0.310 0.000 0.949 146 S CB 0.064 62.873 63.200 -0.652 0.000 0.766 146 S HN 0.323 nan 8.310 nan 0.000 0.517 147 F N -0.558 119.487 119.950 0.159 0.000 2.556 147 F HA 0.464 4.994 4.527 0.005 0.000 0.327 147 F C 0.957 176.916 175.800 0.265 0.000 1.059 147 F CA -1.083 57.059 58.000 0.238 0.000 0.953 147 F CB 0.806 39.882 39.000 0.127 0.000 1.227 147 F HN -0.215 nan 8.300 nan 0.000 0.478 148 L N 0.716 122.218 121.223 0.464 0.000 2.083 148 L HA -0.004 4.339 4.340 0.005 0.000 0.209 148 L C -0.148 177.012 176.870 0.484 0.000 1.083 148 L CA 0.997 56.042 54.840 0.341 0.000 0.752 148 L CB -0.144 42.038 42.059 0.205 0.000 0.899 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 V N -0.947 119.206 119.914 0.400 0.000 2.638 149 V HA 0.693 4.816 4.120 0.005 0.000 0.306 149 V C 0.477 176.686 176.094 0.193 0.000 1.052 149 V CA -0.382 62.101 62.300 0.304 0.000 0.885 149 V CB 0.982 32.937 31.823 0.221 0.000 0.999 149 V HN 0.474 nan 8.190 nan 0.000 0.424 150 G N 4.458 113.353 108.800 0.158 0.000 2.564 150 G HA2 -0.296 3.667 3.960 0.005 0.000 0.273 150 G HA3 -0.296 3.667 3.960 0.005 0.000 0.273 150 G C 0.125 175.070 174.900 0.076 0.000 1.242 150 G CA 0.774 45.924 45.100 0.083 0.000 0.951 150 G HN 1.035 nan 8.290 nan 0.000 0.564 151 N N 1.037 119.761 118.700 0.040 0.000 2.571 151 N HA 0.369 5.112 4.740 0.005 0.000 0.298 151 N C -0.257 175.215 175.510 -0.063 0.000 1.671 151 N CA 0.677 53.799 53.050 0.120 0.000 0.900 151 N CB 0.133 38.678 38.487 0.096 0.000 1.365 151 N HN 0.921 nan 8.380 nan 0.000 0.493 152 Q N -0.850 118.684 119.800 -0.444 0.000 2.482 152 Q HA 0.360 4.703 4.340 0.005 0.000 0.286 152 Q C -1.265 174.003 176.000 -1.219 0.000 1.007 152 Q CA -1.085 54.162 55.803 -0.925 0.000 0.801 152 Q CB 1.225 29.738 28.738 -0.375 0.000 1.455 152 Q HN 0.030 nan 8.270 nan 0.000 0.398 153 L N 2.488 123.002 121.223 -1.182 0.000 2.559 153 L HA 0.248 4.591 4.340 0.005 0.000 0.274 153 L C -0.507 176.223 176.870 -0.233 0.000 1.205 153 L CA 1.120 55.643 54.840 -0.529 0.000 0.907 153 L CB 0.667 42.600 42.059 -0.210 0.000 1.153 153 L HN 0.839 nan 8.230 nan 0.000 0.490 154 S N 3.882 119.533 115.700 -0.082 0.000 2.715 154 S HA 0.405 4.878 4.470 0.005 0.000 0.307 154 S C 0.646 175.221 174.600 -0.041 0.000 1.119 154 S CA -0.588 57.587 58.200 -0.041 0.000 0.937 154 S CB 1.002 64.210 63.200 0.013 0.000 1.150 154 S HN 0.661 nan 8.310 nan 0.000 0.521 155 L N 1.290 122.447 121.223 -0.110 0.000 2.079 155 L HA 0.075 4.418 4.340 0.005 0.000 0.210 155 L C 2.550 179.370 176.870 -0.084 0.000 1.081 155 L CA 2.545 57.298 54.840 -0.146 0.000 0.752 155 L CB -1.449 40.421 42.059 -0.316 0.000 0.896 155 L HN 0.938 nan 8.230 nan 0.000 0.433 156 A N -0.948 121.855 122.820 -0.028 0.000 1.933 156 A HA -0.198 4.124 4.320 0.005 0.000 0.218 156 A C 1.983 179.569 177.584 0.003 0.000 1.175 156 A CA 1.777 53.834 52.037 0.034 0.000 0.628 156 A CB -0.700 18.419 19.000 0.200 0.000 0.814 156 A HN 0.570 nan 8.150 nan 0.000 0.444 157 D N -0.108 120.335 120.400 0.071 0.000 2.117 157 D HA -0.100 4.543 4.640 0.005 0.000 0.198 157 D C 2.121 178.412 176.300 -0.015 0.000 0.982 157 D CA 1.542 55.617 54.000 0.125 0.000 0.828 157 D CB -0.405 40.531 40.800 0.227 0.000 0.967 157 D HN 0.250 nan 8.370 nan 0.000 0.464 158 V N 1.958 121.849 119.914 -0.038 0.000 2.295 158 V HA -0.208 3.915 4.120 0.005 0.000 0.246 158 V C 2.494 178.436 176.094 -0.254 0.000 1.049 158 V CA 1.053 63.301 62.300 -0.086 0.000 1.024 158 V CB -0.260 31.558 31.823 -0.008 0.000 0.648 158 V HN 0.160 nan 8.190 nan 0.000 0.447 159 I N -0.479 119.972 120.570 -0.198 0.000 2.315 159 I HA -0.155 4.018 4.170 0.005 0.000 0.248 159 I C 2.346 178.303 176.117 -0.266 0.000 1.117 159 I CA 1.390 62.543 61.300 -0.245 0.000 1.404 159 I CB -1.164 36.746 38.000 -0.149 0.000 1.071 159 I HN 0.317 nan 8.210 nan 0.000 0.419 160 L N 0.807 121.898 121.223 -0.221 0.000 2.017 160 L HA -0.176 4.167 4.340 0.005 0.000 0.208 160 L C 2.360 179.106 176.870 -0.207 0.000 1.073 160 L CA 1.590 56.296 54.840 -0.223 0.000 0.745 160 L CB -0.921 40.952 42.059 -0.310 0.000 0.894 160 L HN 0.125 nan 8.230 nan 0.000 0.432 161 L N -0.214 120.862 121.223 -0.246 0.000 2.012 161 L HA -0.274 4.069 4.340 0.005 0.000 0.210 161 L C 2.628 179.205 176.870 -0.489 0.000 1.073 161 L CA 2.369 57.025 54.840 -0.307 0.000 0.748 161 L CB -1.057 40.813 42.059 -0.315 0.000 0.891 161 L HN 0.628 nan 8.230 nan 0.000 0.431 162 Q N -1.317 117.957 119.800 -0.878 0.000 2.077 162 Q HA -0.259 4.084 4.340 0.005 0.000 0.206 162 Q C 1.883 177.637 176.000 -0.411 0.000 0.989 162 Q CA 2.910 58.095 55.803 -1.031 0.000 0.853 162 Q CB -0.256 27.739 28.738 -1.238 0.000 0.907 162 Q HN 0.607 nan 8.270 nan 0.000 0.418 163 T N 1.206 115.584 114.554 -0.292 0.000 2.737 163 T HA -0.083 4.270 4.350 0.005 0.000 0.265 163 T C 1.880 176.561 174.700 -0.031 0.000 1.038 163 T CA 1.362 63.383 62.100 -0.132 0.000 1.144 163 T CB -0.205 68.600 68.868 -0.104 0.000 0.866 163 T HN 0.278 nan 8.240 nan 0.000 0.434 164 I N 0.870 121.428 120.570 -0.021 0.000 2.163 164 I HA -0.162 4.011 4.170 0.005 0.000 0.243 164 I C 2.245 178.372 176.117 0.016 0.000 1.085 164 I CA 1.318 62.638 61.300 0.034 0.000 1.347 164 I CB -0.378 37.577 38.000 -0.074 0.000 1.044 164 I HN 0.196 nan 8.210 nan 0.000 0.408 165 L N 0.164 121.371 121.223 -0.026 0.000 2.141 165 L HA -0.172 4.171 4.340 0.005 0.000 0.209 165 L C 2.729 179.619 176.870 0.033 0.000 1.094 165 L CA 1.145 55.997 54.840 0.021 0.000 0.763 165 L CB -0.676 41.426 42.059 0.071 0.000 0.908 165 L HN 0.256 nan 8.230 nan 0.000 0.437 166 A N -0.017 122.811 122.820 0.013 0.000 1.930 166 A HA -0.063 4.260 4.320 0.005 0.000 0.215 166 A C 2.234 179.820 177.584 0.003 0.000 1.176 166 A CA 0.813 52.858 52.037 0.013 0.000 0.632 166 A CB -0.465 18.534 19.000 -0.003 0.000 0.819 166 A HN 0.295 nan 8.150 nan 0.000 0.445 167 L N -0.450 120.784 121.223 0.018 0.000 2.042 167 L HA -0.232 4.111 4.340 0.005 0.000 0.210 167 L C 2.570 179.465 176.870 0.042 0.000 1.076 167 L CA 1.753 56.612 54.840 0.032 0.000 0.749 167 L CB -0.525 41.597 42.059 0.105 0.000 0.893 167 L HN 0.464 nan 8.230 nan 0.000 0.432 168 E N -0.195 120.039 120.200 0.056 0.000 2.153 168 E HA -0.235 4.118 4.350 0.005 0.000 0.194 168 E C 2.030 178.647 176.600 0.028 0.000 0.988 168 E CA 0.951 57.381 56.400 0.050 0.000 0.811 168 E CB -0.014 29.713 29.700 0.045 0.000 0.746 168 E HN 0.525 nan 8.360 nan 0.000 0.466 169 E N 0.555 120.766 120.200 0.019 0.000 2.118 169 E HA -0.204 4.149 4.350 0.005 0.000 0.195 169 E C 1.763 178.360 176.600 -0.005 0.000 0.992 169 E CA 1.109 57.513 56.400 0.007 0.000 0.804 169 E CB 0.076 29.777 29.700 0.002 0.000 0.741 169 E HN 0.144 nan 8.360 nan 0.000 0.458 170 K N -0.368 120.021 120.400 -0.017 0.000 2.308 170 K HA 0.177 4.500 4.320 0.005 0.000 0.197 170 K C 0.334 176.928 176.600 -0.010 0.000 1.049 170 K CA 0.370 56.637 56.287 -0.034 0.000 0.991 170 K CB 0.836 33.280 32.500 -0.094 0.000 0.836 170 K HN 0.010 nan 8.250 nan 0.000 0.500 171 I N 1.661 122.239 120.570 0.012 0.000 2.623 171 I HA 0.154 4.327 4.170 0.005 0.000 0.275 171 I C -2.348 173.800 176.117 0.052 0.000 1.108 171 I CA -1.818 59.503 61.300 0.034 0.000 1.120 171 I CB 1.972 40.000 38.000 0.045 0.000 1.249 171 I HN -0.201 nan 8.210 nan 0.000 0.500 172 P HA -0.101 nan 4.420 nan 0.000 0.220 172 P C 0.778 178.110 177.300 0.054 0.000 1.148 172 P CA 1.120 64.245 63.100 0.041 0.000 0.803 172 P CB 0.013 31.729 31.700 0.028 0.000 0.782 173 N N -0.651 118.086 118.700 0.062 0.000 2.276 173 N HA 0.014 4.757 4.740 0.005 0.000 0.212 173 N C 1.270 176.852 175.510 0.120 0.000 1.127 173 N CA -0.210 52.884 53.050 0.073 0.000 0.834 173 N CB -1.240 37.281 38.487 0.057 0.000 1.014 173 N HN 0.154 nan 8.380 nan 0.000 0.491 174 I N 0.144 120.805 120.570 0.151 0.000 2.530 174 I HA -0.097 4.076 4.170 0.005 0.000 0.257 174 I C 1.153 177.486 176.117 0.360 0.000 1.179 174 I CA 0.995 62.447 61.300 0.252 0.000 1.440 174 I CB 0.240 38.408 38.000 0.280 0.000 1.087 174 I HN 0.135 nan 8.210 nan 0.000 0.440 175 L N -0.039 121.325 121.223 0.233 0.000 2.611 175 L HA 0.037 4.380 4.340 0.005 0.000 0.229 175 L C 2.299 179.307 176.870 0.229 0.000 1.137 175 L CA 0.416 55.398 54.840 0.237 0.000 0.901 175 L CB -0.243 41.843 42.059 0.046 0.000 1.098 175 L HN 0.314 nan 8.230 nan 0.000 0.456 176 S N 0.229 116.027 115.700 0.162 0.000 2.399 176 S HA -0.154 4.319 4.470 0.005 0.000 0.231 176 S C 1.742 176.335 174.600 -0.011 0.000 1.022 176 S CA 0.933 59.170 58.200 0.063 0.000 0.983 176 S CB -0.150 63.075 63.200 0.042 0.000 0.803 176 S HN 0.354 nan 8.310 nan 0.000 0.480 177 A N -0.195 122.568 122.820 -0.095 0.000 2.337 177 A HA 0.567 4.890 4.320 0.005 0.000 0.227 177 A C -0.037 177.143 177.584 -0.673 0.000 1.259 177 A CA -0.410 51.390 52.037 -0.395 0.000 0.870 177 A CB -0.437 18.246 19.000 -0.528 0.000 0.927 177 A HN 0.482 nan 8.150 nan 0.000 0.497 178 F N -0.136 119.840 119.950 0.043 0.000 2.584 178 F HA 0.297 4.827 4.527 0.005 0.000 0.328 178 F C -1.753 174.057 175.800 0.017 0.000 1.407 178 F CA -2.105 55.924 58.000 0.047 0.000 1.145 178 F CB 1.321 40.329 39.000 0.014 0.000 1.440 178 F HN 0.042 nan 8.300 nan 0.000 0.580 179 P HA -0.207 nan 4.420 nan 0.000 0.215 179 P C 1.692 178.938 177.300 -0.089 0.000 1.153 179 P CA 1.690 64.754 63.100 -0.060 0.000 0.853 179 P CB 0.105 31.687 31.700 -0.197 0.000 0.788 180 F N -0.447 119.539 119.950 0.060 0.000 2.171 180 F HA -0.104 4.426 4.527 0.005 0.000 0.300 180 F C 2.660 178.492 175.800 0.053 0.000 1.090 180 F CA 1.000 59.031 58.000 0.050 0.000 1.293 180 F CB -1.261 37.762 39.000 0.037 0.000 1.013 180 F HN -0.229 nan 8.300 nan 0.000 0.486 181 L N -0.508 120.839 121.223 0.207 0.000 2.056 181 L HA -0.240 4.103 4.340 0.005 0.000 0.207 181 L C 2.467 179.398 176.870 0.101 0.000 1.078 181 L CA 1.296 56.192 54.840 0.092 0.000 0.749 181 L CB -0.673 41.330 42.059 -0.093 0.000 0.901 181 L HN 0.193 nan 8.230 nan 0.000 0.433 182 Q N -0.388 119.449 119.800 0.062 0.000 2.061 182 Q HA -0.301 4.042 4.340 0.005 0.000 0.204 182 Q C 2.132 178.149 176.000 0.028 0.000 0.984 182 Q CA 2.041 57.859 55.803 0.027 0.000 0.846 182 Q CB -0.200 28.542 28.738 0.006 0.000 0.902 182 Q HN 0.476 nan 8.270 nan 0.000 0.421 183 E N -0.008 120.211 120.200 0.032 0.000 2.051 183 E HA -0.240 4.113 4.350 0.005 0.000 0.192 183 E C 1.905 178.542 176.600 0.062 0.000 0.991 183 E CA 1.051 57.463 56.400 0.021 0.000 0.799 183 E CB -0.181 29.517 29.700 -0.004 0.000 0.748 183 E HN 0.410 nan 8.360 nan 0.000 0.449 184 Y N 1.382 121.668 120.300 -0.023 0.000 2.165 184 Y HA -0.233 4.320 4.550 0.005 0.000 0.286 184 Y C 2.311 178.173 175.900 -0.064 0.000 1.155 184 Y CA 2.293 60.363 58.100 -0.050 0.000 1.164 184 Y CB -0.548 37.895 38.460 -0.029 0.000 0.978 184 Y HN 0.001 nan 8.280 nan 0.000 0.513 185 T N -0.364 114.167 114.554 -0.038 0.000 2.867 185 T HA -0.141 4.212 4.350 0.005 0.000 0.268 185 T C 1.995 176.626 174.700 -0.115 0.000 1.057 185 T CA 1.486 63.507 62.100 -0.131 0.000 1.136 185 T CB -0.543 68.300 68.868 -0.041 0.000 0.874 185 T HN 0.229 nan 8.240 nan 0.000 0.466 186 V N 1.372 121.243 119.914 -0.071 0.000 2.379 186 V HA -0.122 4.001 4.120 0.005 0.000 0.245 186 V C 2.461 178.508 176.094 -0.079 0.000 1.044 186 V CA 1.404 63.670 62.300 -0.057 0.000 1.036 186 V CB -0.422 31.379 31.823 -0.036 0.000 0.664 186 V HN 0.441 nan 8.190 nan 0.000 0.453 187 K N -0.021 120.311 120.400 -0.112 0.000 2.009 187 K HA -0.142 4.181 4.320 0.005 0.000 0.210 187 K C 2.155 178.661 176.600 -0.157 0.000 1.049 187 K CA 1.497 57.700 56.287 -0.140 0.000 0.929 187 K CB -0.385 32.003 32.500 -0.186 0.000 0.714 187 K HN 0.341 nan 8.250 nan 0.000 0.440 188 L N 0.807 121.882 121.223 -0.248 0.000 2.046 188 L HA -0.159 4.184 4.340 0.005 0.000 0.208 188 L C 2.291 179.130 176.870 -0.052 0.000 1.077 188 L CA 1.085 55.812 54.840 -0.188 0.000 0.747 188 L CB -0.402 41.448 42.059 -0.349 0.000 0.896 188 L HN 0.123 nan 8.230 nan 0.000 0.432 189 S N -0.107 115.565 115.700 -0.047 0.000 2.500 189 S HA -0.078 4.395 4.470 0.005 0.000 0.239 189 S C 1.381 175.992 174.600 0.018 0.000 0.989 189 S CA 0.727 58.942 58.200 0.025 0.000 0.951 189 S CB -0.217 62.996 63.200 0.022 0.000 0.759 189 S HN 0.427 nan 8.310 nan 0.000 0.523 190 N N 0.680 119.376 118.700 -0.007 0.000 2.236 190 N HA 0.268 5.011 4.740 0.005 0.000 0.196 190 N C -0.116 175.400 175.510 0.011 0.000 1.114 190 N CA 0.016 53.066 53.050 -0.001 0.000 0.859 190 N CB 0.244 38.722 38.487 -0.015 0.000 0.982 190 N HN 0.383 nan 8.380 nan 0.000 0.493 191 I N 2.445 123.029 120.570 0.023 0.000 2.587 191 I HA 0.015 4.188 4.170 0.005 0.000 0.284 191 I C -1.108 175.032 176.117 0.039 0.000 1.134 191 I CA -1.331 59.996 61.300 0.045 0.000 1.410 191 I CB 1.013 39.060 38.000 0.077 0.000 1.392 191 I HN -0.165 nan 8.210 nan 0.000 0.545 192 P HA -0.220 nan 4.420 nan 0.000 0.216 192 P C 1.583 178.896 177.300 0.021 0.000 1.157 192 P CA 1.767 64.879 63.100 0.021 0.000 0.880 192 P CB -0.150 31.559 31.700 0.016 0.000 0.791 193 T N -2.539 112.026 114.554 0.018 0.000 2.720 193 T HA -0.161 4.192 4.350 0.005 0.000 0.268 193 T C 1.863 176.577 174.700 0.024 0.000 1.037 193 T CA 1.279 63.383 62.100 0.006 0.000 1.144 193 T CB -1.356 67.502 68.868 -0.017 0.000 0.864 193 T HN 0.049 nan 8.240 nan 0.000 0.444 194 I N 1.120 121.720 120.570 0.049 0.000 2.286 194 I HA -0.040 4.132 4.170 0.005 0.000 0.245 194 I C 2.876 179.047 176.117 0.090 0.000 1.104 194 I CA 1.249 62.606 61.300 0.095 0.000 1.397 194 I CB -0.321 37.771 38.000 0.154 0.000 1.072 194 I HN 0.217 nan 8.210 nan 0.000 0.417 195 K N 1.222 121.657 120.400 0.058 0.000 2.103 195 K HA -0.191 4.132 4.320 0.005 0.000 0.207 195 K C 2.258 178.868 176.600 0.017 0.000 1.048 195 K CA 1.458 57.764 56.287 0.033 0.000 0.930 195 K CB 0.019 32.530 32.500 0.019 0.000 0.716 195 K HN 0.204 nan 8.250 nan 0.000 0.444 196 R N -0.787 119.728 120.500 0.025 0.000 2.115 196 R HA -0.090 4.253 4.340 0.005 0.000 0.226 196 R C 2.167 178.479 176.300 0.021 0.000 1.100 196 R CA 1.208 57.316 56.100 0.012 0.000 0.980 196 R CB -0.292 30.016 30.300 0.014 0.000 0.875 196 R HN 0.190 nan 8.270 nan 0.000 0.445 197 F N 1.374 121.233 119.950 -0.152 0.000 2.186 197 F HA -0.071 4.458 4.527 0.004 0.000 0.299 197 F C 1.689 177.337 175.800 -0.253 0.000 1.090 197 F CA 1.234 59.087 58.000 -0.245 0.000 1.307 197 F CB -0.081 38.686 39.000 -0.388 0.000 1.019 197 F HN -0.101 nan 8.300 nan 0.000 0.489 198 L N -0.374 120.743 121.223 -0.177 0.000 2.376 198 L HA -0.070 4.273 4.340 0.005 0.000 0.219 198 L C 0.690 177.456 176.870 -0.174 0.000 1.133 198 L CA 0.524 55.243 54.840 -0.200 0.000 0.816 198 L CB -0.644 41.387 42.059 -0.046 0.000 0.933 198 L HN 0.044 nan 8.230 nan 0.000 0.449 199 E N 0.166 120.282 120.200 -0.139 0.000 2.349 199 E HA 0.185 4.538 4.350 0.005 0.000 0.265 199 E C -2.131 174.387 176.600 -0.136 0.000 1.064 199 E CA -2.121 54.214 56.400 -0.108 0.000 0.886 199 E CB 0.393 30.052 29.700 -0.069 0.000 1.036 199 E HN -0.083 nan 8.360 nan 0.000 0.413 200 P HA -0.024 nan 4.420 nan 0.000 0.265 200 P C 0.487 177.731 177.300 -0.094 0.000 1.187 200 P CA 0.883 63.923 63.100 -0.100 0.000 0.766 200 P CB 0.486 32.144 31.700 -0.070 0.000 0.820 201 G N 1.112 109.854 108.800 -0.096 0.000 2.234 201 G HA2 -0.240 3.723 3.960 0.005 0.000 0.235 201 G HA3 -0.240 3.723 3.960 0.005 0.000 0.235 201 G C 0.504 175.346 174.900 -0.097 0.000 0.997 201 G CA 0.265 45.316 45.100 -0.082 0.000 0.623 201 G HN 0.830 nan 8.290 nan 0.000 0.514 202 S N -0.194 115.424 115.700 -0.137 0.000 2.626 202 S HA 0.546 5.019 4.470 0.005 0.000 0.257 202 S C 0.962 175.480 174.600 -0.136 0.000 1.288 202 S CA 0.523 58.639 58.200 -0.139 0.000 0.980 202 S CB 1.091 64.146 63.200 -0.242 0.000 0.975 202 S HN 0.330 nan 8.310 nan 0.000 0.577 203 K N -0.146 120.224 120.400 -0.050 0.000 2.417 203 K HA 0.145 4.467 4.320 0.005 0.000 0.196 203 K C 0.346 176.984 176.600 0.062 0.000 1.023 203 K CA -0.135 56.176 56.287 0.040 0.000 1.122 203 K CB -0.048 32.477 32.500 0.042 0.000 0.850 203 K HN 0.505 nan 8.250 nan 0.000 0.521 204 K N 2.291 122.478 120.400 -0.356 0.000 2.511 204 K HA -0.071 4.252 4.320 0.005 0.000 0.280 204 K C -0.267 176.196 176.600 -0.228 0.000 1.008 204 K CA 0.634 56.551 56.287 -0.618 0.000 1.050 204 K CB 0.483 32.221 32.500 -1.271 0.000 0.889 204 K HN -0.197 nan 8.250 nan 0.000 0.484 205 K N 5.058 125.405 120.400 -0.088 0.000 2.110 205 K HA 0.382 4.704 4.320 0.005 0.000 0.263 205 K C -2.270 174.284 176.600 -0.078 0.000 0.975 205 K CA -1.984 54.269 56.287 -0.057 0.000 0.895 205 K CB 1.297 33.789 32.500 -0.012 0.000 1.060 205 K HN 0.543 nan 8.250 nan 0.000 0.448 206 P HA 0.262 nan 4.420 nan 0.000 0.276 206 P C -2.563 174.688 177.300 -0.082 0.000 1.261 206 P CA -1.560 61.494 63.100 -0.077 0.000 0.800 206 P CB -0.553 31.104 31.700 -0.071 0.000 1.066 207 P HA 0.086 nan 4.420 nan 0.000 0.267 207 P C -2.076 175.169 177.300 -0.091 0.000 1.201 207 P CA -0.559 62.505 63.100 -0.059 0.000 0.775 207 P CB -1.353 30.328 31.700 -0.030 0.000 0.854 208 P HA 0.076 nan 4.420 nan 0.000 0.271 208 P C -0.711 176.593 177.300 0.007 0.000 1.226 208 P CA 0.139 63.170 63.100 -0.114 0.000 0.765 208 P CB 0.569 32.224 31.700 -0.075 0.000 0.835 209 D N 1.065 121.499 120.400 0.057 0.000 2.595 209 D HA 0.098 4.741 4.640 0.005 0.000 0.268 209 D C 0.995 177.355 176.300 0.100 0.000 1.181 209 D CA -0.642 53.395 54.000 0.061 0.000 1.085 209 D CB 0.444 41.266 40.800 0.038 0.000 1.186 209 D HN 0.398 nan 8.370 nan 0.000 0.621 210 E N -0.618 119.624 120.200 0.070 0.000 2.107 210 E HA -0.102 4.251 4.350 0.005 0.000 0.191 210 E C 2.039 178.689 176.600 0.082 0.000 0.982 210 E CA 0.518 56.961 56.400 0.071 0.000 0.809 210 E CB -0.075 29.655 29.700 0.049 0.000 0.756 210 E HN 0.502 nan 8.360 nan 0.000 0.459 211 I N 0.610 121.226 120.570 0.076 0.000 2.151 211 I HA -0.310 3.863 4.170 0.005 0.000 0.243 211 I C 2.489 178.665 176.117 0.097 0.000 1.080 211 I CA 1.596 62.938 61.300 0.069 0.000 1.339 211 I CB -0.512 37.520 38.000 0.052 0.000 1.039 211 I HN 0.281 nan 8.210 nan 0.000 0.409 212 Y N 1.379 121.685 120.300 0.011 0.000 2.114 212 Y HA -0.215 4.338 4.550 0.005 0.000 0.284 212 Y C 2.460 178.402 175.900 0.069 0.000 1.143 212 Y CA 1.666 59.779 58.100 0.023 0.000 1.135 212 Y CB -0.527 37.940 38.460 0.012 0.000 0.980 212 Y HN -0.150 nan 8.280 nan 0.000 0.499 213 V N 1.144 121.069 119.914 0.018 0.000 2.287 213 V HA -0.333 3.790 4.120 0.005 0.000 0.248 213 V C 2.541 178.677 176.094 0.070 0.000 1.053 213 V CA 2.378 64.672 62.300 -0.010 0.000 1.027 213 V CB -0.828 31.025 31.823 0.050 0.000 0.646 213 V HN 0.393 nan 8.190 nan 0.000 0.447 214 R N -0.107 120.469 120.500 0.126 0.000 2.091 214 R HA -0.190 4.153 4.340 0.005 0.000 0.238 214 R C 2.328 178.677 176.300 0.081 0.000 1.136 214 R CA 2.286 58.484 56.100 0.163 0.000 0.959 214 R CB -0.636 29.721 30.300 0.096 0.000 0.856 214 R HN 0.530 nan 8.270 nan 0.000 0.437 215 T N 0.476 115.018 114.554 -0.021 0.000 2.720 215 T HA -0.155 4.198 4.350 0.005 0.000 0.268 215 T C 1.787 176.418 174.700 -0.115 0.000 1.037 215 T CA 1.563 63.617 62.100 -0.076 0.000 1.144 215 T CB -0.309 68.499 68.868 -0.099 0.000 0.864 215 T HN 0.357 nan 8.240 nan 0.000 0.444 216 V N -0.439 119.360 119.914 -0.192 0.000 2.453 216 V HA -0.122 4.001 4.120 0.005 0.000 0.247 216 V C 2.069 178.140 176.094 -0.037 0.000 1.048 216 V CA 1.270 63.496 62.300 -0.124 0.000 1.049 216 V CB -1.095 30.564 31.823 -0.275 0.000 0.672 216 V HN 0.407 nan 8.190 nan 0.000 0.457 217 Y N 1.957 122.259 120.300 0.003 0.000 2.165 217 Y HA -0.120 4.431 4.550 0.003 0.000 0.286 217 Y C 2.652 178.534 175.900 -0.028 0.000 1.155 217 Y CA 2.176 60.276 58.100 0.000 0.000 1.164 217 Y CB -0.899 37.573 38.460 0.021 0.000 0.978 217 Y HN 0.350 nan 8.280 nan 0.000 0.513 218 N N -0.235 118.524 118.700 0.098 0.000 2.309 218 N HA -0.096 4.647 4.740 0.005 0.000 0.182 218 N C 1.732 177.173 175.510 -0.114 0.000 1.018 218 N CA 1.156 54.202 53.050 -0.007 0.000 0.876 218 N CB -0.190 38.279 38.487 -0.029 0.000 0.972 218 N HN 0.383 nan 8.380 nan 0.000 0.434 219 I N -1.306 119.144 120.570 -0.200 0.000 2.556 219 I HA -0.039 4.134 4.170 0.005 0.000 0.251 219 I C 0.514 176.344 176.117 -0.479 0.000 1.105 219 I CA 0.663 61.687 61.300 -0.461 0.000 1.436 219 I CB 0.086 37.626 38.000 -0.766 0.000 1.139 219 I HN -0.102 nan 8.210 nan 0.000 0.438 220 F N 1.054 120.941 119.950 -0.106 0.000 2.641 220 F HA 0.264 4.794 4.527 0.004 0.000 0.302 220 F C 0.369 176.146 175.800 -0.037 0.000 1.098 220 F CA -0.065 57.883 58.000 -0.087 0.000 1.318 220 F CB 0.202 39.111 39.000 -0.151 0.000 1.035 220 F HN -0.236 nan 8.300 nan 0.000 0.551 221 R N 1.506 122.075 120.500 0.115 0.000 2.435 221 R HA 0.426 4.769 4.340 0.005 0.000 0.308 221 R C -2.697 173.649 176.300 0.076 0.000 0.975 221 R CA -1.597 54.571 56.100 0.114 0.000 0.867 221 R CB 1.060 31.456 30.300 0.159 0.000 1.171 221 R HN -0.003 nan 8.270 nan 0.000 0.470 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.140 63.100 0.066 0.000 0.800 222 P CB 0.000 31.748 31.700 0.079 0.000 0.726