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 1yko_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.611 122.182 120.570 0.002 0.000 2.396 2 I HA 0.166 4.335 4.170 -0.000 0.000 0.289 2 I C 0.271 176.390 176.117 0.002 0.000 1.056 2 I CA 0.028 61.330 61.300 0.002 0.000 1.365 2 I CB 0.226 38.227 38.000 0.002 0.000 1.407 2 I HN 0.266 nan 8.210 nan 0.000 0.509 3 E N 6.454 126.655 120.200 0.002 0.000 2.145 3 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 3 E C -0.550 176.051 176.600 0.002 0.000 0.906 3 E CA -0.900 55.501 56.400 0.002 0.000 0.761 3 E CB 2.542 32.242 29.700 0.001 0.000 1.116 3 E HN 0.250 nan 8.360 nan 0.000 0.408 4 L N 1.668 122.892 121.223 0.002 0.000 2.472 4 L HA 0.364 4.704 4.340 -0.000 0.000 0.256 4 L C 0.370 177.241 176.870 0.002 0.000 1.111 4 L CA -0.704 54.137 54.840 0.002 0.000 0.800 4 L CB 0.317 42.377 42.059 0.003 0.000 1.286 4 L HN 0.445 nan 8.230 nan 0.000 0.479 5 L N 1.875 123.099 121.223 0.002 0.000 2.455 5 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 5 L C -1.828 175.044 176.870 0.002 0.000 1.174 5 L CA -1.486 53.355 54.840 0.002 0.000 0.869 5 L CB 0.002 42.062 42.059 0.001 0.000 1.130 5 L HN 0.459 nan 8.230 nan 0.000 0.474 6 P HA 0.092 nan 4.420 nan 0.000 0.275 6 P C -0.494 176.809 177.300 0.005 0.000 1.227 6 P CA -0.471 62.631 63.100 0.003 0.000 0.781 6 P CB 0.593 32.294 31.700 0.002 0.000 0.906 7 E N 1.106 121.310 120.200 0.007 0.000 2.398 7 E HA 0.064 4.413 4.350 -0.000 0.000 0.263 7 E C -0.492 176.115 176.600 0.011 0.000 1.046 7 E CA -0.197 56.209 56.400 0.011 0.000 0.908 7 E CB 0.422 30.131 29.700 0.015 0.000 0.963 7 E HN 0.348 nan 8.360 nan 0.000 0.431 8 T N 5.895 120.457 114.554 0.013 0.000 2.853 8 T HA 0.130 4.480 4.350 -0.000 0.000 0.298 8 T C -2.172 172.539 174.700 0.019 0.000 0.978 8 T CA -0.915 61.193 62.100 0.013 0.000 1.152 8 T CB 0.524 69.398 68.868 0.011 0.000 0.914 8 T HN 0.390 nan 8.240 nan 0.000 0.539 9 P HA 0.159 nan 4.420 nan 0.000 0.269 9 P C -0.240 177.077 177.300 0.029 0.000 1.209 9 P CA -0.249 62.861 63.100 0.018 0.000 0.776 9 P CB 0.513 32.219 31.700 0.010 0.000 0.876 10 S N 2.032 117.755 115.700 0.039 0.000 2.601 10 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 10 S C -0.567 174.059 174.600 0.044 0.000 1.305 10 S CA -0.399 57.838 58.200 0.062 0.000 1.022 10 S CB -0.011 63.242 63.200 0.090 0.000 0.940 10 S HN 0.279 nan 8.310 nan 0.000 0.525 11 Q N 1.248 121.080 119.800 0.052 0.000 2.456 11 Q HA 0.278 4.618 4.340 -0.000 0.000 0.283 11 Q C -0.489 175.542 176.000 0.051 0.000 1.084 11 Q CA -0.608 55.217 55.803 0.036 0.000 0.801 11 Q CB 1.589 30.340 28.738 0.021 0.000 1.434 11 Q HN 0.779 nan 8.270 nan 0.000 0.419 12 T N 0.004 114.579 114.554 0.035 0.000 2.946 12 T HA 0.156 4.506 4.350 -0.000 0.000 0.311 12 T C 1.189 175.912 174.700 0.038 0.000 1.063 12 T CA 0.757 62.882 62.100 0.042 0.000 1.139 12 T CB 0.450 69.327 68.868 0.014 0.000 0.994 12 T HN 0.616 nan 8.240 nan 0.000 0.547 13 A N 3.772 126.630 122.820 0.063 0.000 2.067 13 A HA 0.436 4.756 4.320 -0.000 0.000 0.219 13 A C 1.473 179.029 177.584 -0.047 0.000 1.158 13 A CA 1.045 53.085 52.037 0.006 0.000 0.661 13 A CB -1.432 17.593 19.000 0.040 0.000 0.801 13 A HN 2.028 nan 8.150 nan 0.000 0.452 14 G N -1.564 107.213 108.800 -0.037 0.000 2.781 14 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.683 14 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.683 14 G C -1.224 173.587 174.900 -0.149 0.000 1.390 14 G CA -0.187 44.866 45.100 -0.078 0.000 0.850 14 G HN 0.193 nan 8.290 nan 0.000 0.557 15 P HA -0.029 nan 4.420 nan 0.000 0.221 15 P C 0.606 177.652 177.300 -0.424 0.000 1.150 15 P CA 1.462 64.314 63.100 -0.413 0.000 0.800 15 P CB 0.023 31.314 31.700 -0.681 0.000 0.787 16 Y N -0.853 119.445 120.300 -0.003 0.000 2.746 16 Y HA 0.172 4.722 4.550 -0.000 0.000 0.312 16 Y C 2.110 177.955 175.900 -0.091 0.000 1.117 16 Y CA -0.794 57.301 58.100 -0.008 0.000 1.324 16 Y CB -0.970 37.485 38.460 -0.009 0.000 1.173 16 Y HN -0.231 nan 8.280 nan 0.000 0.529 17 V N -0.058 119.771 119.914 -0.142 0.000 2.568 17 V HA -0.342 3.778 4.120 -0.000 0.000 0.253 17 V C 1.783 177.667 176.094 -0.350 0.000 1.072 17 V CA 2.325 64.442 62.300 -0.305 0.000 1.084 17 V CB -0.216 31.361 31.823 -0.409 0.000 0.676 17 V HN 0.594 nan 8.190 nan 0.000 0.469 18 H N 0.481 119.518 119.070 -0.055 0.000 2.387 18 H HA -0.099 4.457 4.556 0.000 0.000 0.299 18 H C 2.217 177.503 175.328 -0.070 0.000 1.090 18 H CA 2.077 58.099 56.048 -0.045 0.000 1.332 18 H CB -0.386 29.409 29.762 0.054 0.000 1.386 18 H HN 0.663 nan 8.280 nan 0.000 0.516 19 I N -1.741 118.870 120.570 0.068 0.000 2.423 19 I HA -0.074 4.096 4.170 -0.000 0.000 0.254 19 I C 2.249 178.336 176.117 -0.051 0.000 1.151 19 I CA 1.895 63.198 61.300 0.006 0.000 1.421 19 I CB -0.227 37.775 38.000 0.003 0.000 1.079 19 I HN 0.189 nan 8.210 nan 0.000 0.431 20 G N 0.877 109.621 108.800 -0.093 0.000 2.762 20 G HA2 0.290 4.250 3.960 -0.000 0.000 0.209 20 G HA3 0.290 4.250 3.960 -0.000 0.000 0.209 20 G C 1.422 176.226 174.900 -0.160 0.000 1.134 20 G CA 0.047 45.074 45.100 -0.121 0.000 0.781 20 G HN 0.398 nan 8.290 nan 0.000 0.528 21 L N -0.446 120.633 121.223 -0.240 0.000 2.781 21 L HA 0.486 4.826 4.340 -0.000 0.000 0.245 21 L C 0.976 177.800 176.870 -0.078 0.000 1.118 21 L CA 0.243 54.916 54.840 -0.278 0.000 0.918 21 L CB 0.981 42.578 42.059 -0.770 0.000 1.246 21 L HN 0.157 nan 8.230 nan 0.000 0.526 22 A N -0.152 122.637 122.820 -0.052 0.000 3.266 22 A HA 0.433 4.753 4.320 -0.000 0.000 0.310 22 A C 0.439 177.932 177.584 -0.151 0.000 1.066 22 A CA -0.323 51.685 52.037 -0.047 0.000 0.839 22 A CB 0.147 19.352 19.000 0.342 0.000 1.192 22 A HN 0.061 nan 8.150 nan 0.000 0.496 23 L N 0.300 121.405 121.223 -0.197 0.000 2.042 23 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 23 L C 2.386 179.147 176.870 -0.183 0.000 1.076 23 L CA 2.457 57.203 54.840 -0.155 0.000 0.749 23 L CB -0.334 41.647 42.059 -0.130 0.000 0.893 23 L HN 0.814 nan 8.230 nan 0.000 0.432 24 E N -0.465 119.550 120.200 -0.308 0.000 2.072 24 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 24 E C 2.177 178.668 176.600 -0.182 0.000 0.985 24 E CA 0.950 57.194 56.400 -0.259 0.000 0.801 24 E CB -0.063 29.415 29.700 -0.370 0.000 0.750 24 E HN 0.452 nan 8.360 nan 0.000 0.452 25 A N 0.485 123.172 122.820 -0.221 0.000 2.172 25 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 25 A C 2.061 179.576 177.584 -0.114 0.000 1.154 25 A CA 1.252 53.230 52.037 -0.097 0.000 0.701 25 A CB -0.263 18.737 19.000 0.001 0.000 0.789 25 A HN 0.343 nan 8.150 nan 0.000 0.465 26 A N -1.855 120.918 122.820 -0.077 0.000 2.238 26 A HA 0.433 4.753 4.320 -0.000 0.000 0.210 26 A C 1.738 179.304 177.584 -0.031 0.000 1.179 26 A CA 1.076 53.100 52.037 -0.021 0.000 0.827 26 A CB -0.671 18.347 19.000 0.030 0.000 0.856 26 A HN 1.761 nan 8.150 nan 0.000 0.488 27 G N -0.388 108.383 108.800 -0.048 0.000 2.143 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 27 G C -0.232 174.643 174.900 -0.042 0.000 0.991 27 G CA 0.240 45.316 45.100 -0.039 0.000 0.689 27 G HN 0.483 nan 8.290 nan 0.000 0.522 28 N N 0.869 119.538 118.700 -0.052 0.000 2.430 28 N HA 0.571 5.311 4.740 -0.000 0.000 0.298 28 N C -2.345 173.130 175.510 -0.058 0.000 1.130 28 N CA -1.476 51.544 53.050 -0.051 0.000 0.894 28 N CB 1.773 40.230 38.487 -0.049 0.000 1.209 28 N HN 0.098 nan 8.380 nan 0.000 0.503 29 P HA 0.037 nan 4.420 nan 0.000 0.268 29 P C 0.004 177.272 177.300 -0.054 0.000 1.204 29 P CA -0.056 63.016 63.100 -0.046 0.000 0.768 29 P CB 0.244 31.923 31.700 -0.035 0.000 0.842 30 T N 1.464 115.984 114.554 -0.058 0.000 2.788 30 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 30 T C 0.598 175.277 174.700 -0.036 0.000 0.984 30 T CA -0.635 61.428 62.100 -0.060 0.000 0.972 30 T CB 1.062 69.886 68.868 -0.074 0.000 1.039 30 T HN 0.305 nan 8.240 nan 0.000 0.530 31 R N -0.182 120.301 120.500 -0.027 0.000 2.602 31 R HA 0.359 4.699 4.340 -0.000 0.000 0.237 31 R C 1.151 177.453 176.300 0.003 0.000 1.219 31 R CA -0.849 55.245 56.100 -0.010 0.000 1.121 31 R CB 0.338 30.635 30.300 -0.006 0.000 1.408 31 R HN 0.659 nan 8.270 nan 0.000 0.559 32 D N 0.860 121.267 120.400 0.012 0.000 2.097 32 D HA -0.122 4.517 4.640 -0.000 0.000 0.195 32 D C -0.040 176.283 176.300 0.040 0.000 0.989 32 D CA 1.665 55.679 54.000 0.023 0.000 0.827 32 D CB 0.274 41.088 40.800 0.023 0.000 0.966 32 D HN 0.336 nan 8.370 nan 0.000 0.456 33 Q N 0.696 120.526 119.800 0.051 0.000 2.341 33 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 33 Q C -0.647 175.411 176.000 0.097 0.000 1.013 33 Q CA -0.379 55.475 55.803 0.086 0.000 0.798 33 Q CB 2.217 31.014 28.738 0.099 0.000 1.253 33 Q HN 0.024 nan 8.270 nan 0.000 0.457 34 E N 2.658 122.934 120.200 0.128 0.000 2.266 34 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 34 E C -0.726 176.028 176.600 0.257 0.000 0.879 34 E CA -0.817 55.666 56.400 0.140 0.000 0.762 34 E CB 2.383 32.124 29.700 0.067 0.000 1.199 34 E HN 0.533 nan 8.360 nan 0.000 0.422 35 I N 2.599 123.326 120.570 0.261 0.000 2.322 35 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 35 I C 0.267 176.679 176.117 0.491 0.000 1.060 35 I CA -0.063 61.434 61.300 0.328 0.000 1.309 35 I CB 0.537 38.620 38.000 0.137 0.000 1.415 35 I HN 0.297 nan 8.210 nan 0.000 0.492 36 W N 5.430 126.840 121.300 0.183 0.000 3.878 36 W HA 0.169 4.828 4.660 -0.000 0.000 0.372 36 W C 0.494 177.084 176.519 0.118 0.000 1.166 36 W CA -0.618 56.811 57.345 0.140 0.000 0.923 36 W CB 1.203 30.746 29.460 0.138 0.000 1.827 36 W HN 0.519 nan 8.180 nan 0.000 0.625 37 N N 1.339 119.733 118.700 -0.510 0.000 2.449 37 N HA 0.010 4.750 4.740 -0.000 0.000 0.191 37 N C -0.103 175.409 175.510 0.002 0.000 1.161 37 N CA 0.351 53.182 53.050 -0.366 0.000 0.863 37 N CB -0.194 37.949 38.487 -0.573 0.000 0.980 37 N HN 0.150 nan 8.380 nan 0.000 0.458 38 R N 0.530 121.081 120.500 0.085 0.000 2.575 38 R HA 0.280 4.620 4.340 -0.000 0.000 0.281 38 R C 0.222 176.569 176.300 0.078 0.000 1.272 38 R CA -0.403 55.770 56.100 0.121 0.000 1.417 38 R CB 0.374 30.735 30.300 0.101 0.000 1.121 38 R HN 0.055 nan 8.270 nan 0.000 0.583 39 L N 1.267 122.519 121.223 0.047 0.000 2.109 39 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 39 L C 0.946 177.767 176.870 -0.081 0.000 1.086 39 L CA 1.263 56.043 54.840 -0.099 0.000 0.760 39 L CB -0.024 41.947 42.059 -0.148 0.000 0.910 39 L HN 0.401 nan 8.230 nan 0.000 0.437 40 A N -0.646 122.265 122.820 0.151 0.000 2.331 40 A HA 0.516 4.836 4.320 -0.000 0.000 0.320 40 A C -0.208 177.513 177.584 0.227 0.000 1.138 40 A CA -0.651 51.548 52.037 0.270 0.000 0.790 40 A CB 0.618 19.786 19.000 0.280 0.000 1.206 40 A HN 0.028 nan 8.150 nan 0.000 0.470 41 K N 2.484 123.005 120.400 0.202 0.000 2.154 41 K HA 0.277 4.596 4.320 -0.000 0.000 0.264 41 K C -1.815 174.906 176.600 0.201 0.000 1.008 41 K CA -1.682 54.694 56.287 0.149 0.000 0.937 41 K CB 0.954 33.511 32.500 0.096 0.000 1.002 41 K HN 0.312 nan 8.250 nan 0.000 0.469 42 P HA -0.222 nan 4.420 nan 0.000 0.219 42 P C 0.165 177.414 177.300 -0.085 0.000 1.144 42 P CA 1.350 64.426 63.100 -0.040 0.000 0.806 42 P CB 0.113 31.785 31.700 -0.047 0.000 0.771 43 D N -2.029 118.389 120.400 0.029 0.000 2.340 43 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 43 D C 0.450 176.809 176.300 0.100 0.000 1.081 43 D CA -0.177 53.844 54.000 0.034 0.000 0.842 43 D CB -0.005 40.810 40.800 0.026 0.000 0.934 43 D HN 0.012 nan 8.370 nan 0.000 0.511 44 A N 2.461 125.410 122.820 0.215 0.000 2.388 44 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 44 A C -2.090 175.610 177.584 0.193 0.000 1.095 44 A CA -1.079 51.077 52.037 0.200 0.000 0.791 44 A CB 0.200 19.321 19.000 0.201 0.000 1.029 44 A HN 0.079 nan 8.150 nan 0.000 0.489 45 P HA 0.479 nan 4.420 nan 0.000 0.274 45 P C 0.350 177.577 177.300 -0.123 0.000 1.231 45 P CA 1.032 64.117 63.100 -0.025 0.000 0.790 45 P CB 0.939 32.603 31.700 -0.060 0.000 0.951 46 G N 0.734 109.480 108.800 -0.090 0.000 2.541 46 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 46 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 46 G C -1.044 173.808 174.900 -0.080 0.000 1.286 46 G CA -0.772 44.237 45.100 -0.152 0.000 0.894 46 G HN 0.678 nan 8.290 nan 0.000 0.575 47 E N 0.541 120.673 120.200 -0.114 0.000 2.166 47 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 47 E C 0.105 176.675 176.600 -0.050 0.000 1.095 47 E CA -0.410 55.964 56.400 -0.045 0.000 0.888 47 E CB 0.004 29.661 29.700 -0.073 0.000 1.041 47 E HN 0.457 nan 8.360 nan 0.000 0.414 48 H N 5.457 124.509 119.070 -0.030 0.000 2.899 48 H HA 0.132 4.688 4.556 -0.000 0.000 0.303 48 H C 0.375 175.726 175.328 0.039 0.000 1.042 48 H CA 0.225 56.279 56.048 0.010 0.000 1.479 48 H CB 0.220 29.998 29.762 0.028 0.000 1.493 48 H HN 0.474 nan 8.280 nan 0.000 0.534 49 I N 1.049 121.690 120.570 0.118 0.000 2.957 49 I HA 0.436 4.606 4.170 -0.000 0.000 0.310 49 I C -1.222 174.983 176.117 0.146 0.000 1.063 49 I CA -1.399 59.992 61.300 0.152 0.000 1.033 49 I CB 2.193 40.327 38.000 0.223 0.000 1.230 49 I HN 0.214 nan 8.210 nan 0.000 0.447 50 L N 4.577 125.874 121.223 0.123 0.000 2.341 50 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 50 L C -1.538 175.371 176.870 0.065 0.000 1.005 50 L CA -0.383 54.467 54.840 0.018 0.000 0.818 50 L CB 1.576 43.619 42.059 -0.027 0.000 1.259 50 L HN 0.642 nan 8.230 nan 0.000 0.418 51 L N 6.505 127.747 121.223 0.032 0.000 2.341 51 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 51 L C -0.904 175.877 176.870 -0.148 0.000 1.005 51 L CA -0.804 54.088 54.840 0.087 0.000 0.818 51 L CB 1.753 43.980 42.059 0.280 0.000 1.259 51 L HN 0.549 nan 8.230 nan 0.000 0.418 52 L N 0.899 121.904 121.223 -0.364 0.000 2.409 52 L HA 1.088 5.427 4.340 -0.000 0.000 0.255 52 L C -0.455 175.818 176.870 -0.994 0.000 1.027 52 L CA -0.588 53.792 54.840 -0.767 0.000 0.834 52 L CB 1.149 42.969 42.059 -0.397 0.000 1.426 52 L HN 0.630 nan 8.230 nan 0.000 0.411 53 G N 0.348 108.353 108.800 -1.325 0.000 2.368 53 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 53 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 53 G C -2.088 172.423 174.900 -0.649 0.000 1.467 53 G CA -0.638 43.990 45.100 -0.787 0.000 0.804 53 G HN 0.753 nan 8.290 nan 0.000 0.535 54 Q N -1.142 118.549 119.800 -0.182 0.000 2.399 54 Q HA 0.708 5.048 4.340 -0.000 0.000 0.276 54 Q C -1.020 174.961 176.000 -0.033 0.000 1.098 54 Q CA -1.061 54.659 55.803 -0.138 0.000 0.827 54 Q CB 3.234 31.806 28.738 -0.277 0.000 1.386 54 Q HN 0.381 nan 8.270 nan 0.000 0.443 55 V N 1.906 121.745 119.914 -0.124 0.000 2.409 55 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 55 V C -1.327 174.629 176.094 -0.231 0.000 1.020 55 V CA -0.701 61.580 62.300 -0.032 0.000 0.848 55 V CB 0.558 32.425 31.823 0.074 0.000 0.990 55 V HN 0.599 nan 8.190 nan 0.000 0.430 56 Y N 2.536 122.854 120.300 0.030 0.000 2.446 56 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 56 Y C 0.451 176.362 175.900 0.017 0.000 1.055 56 Y CA -1.111 56.998 58.100 0.015 0.000 1.101 56 Y CB 1.395 39.847 38.460 -0.013 0.000 1.221 56 Y HN 0.818 nan 8.280 nan 0.000 0.460 57 D N -0.120 120.378 120.400 0.163 0.000 2.507 57 D HA 0.212 4.852 4.640 -0.000 0.000 0.280 57 D C 1.427 177.770 176.300 0.071 0.000 1.219 57 D CA -0.411 53.649 54.000 0.099 0.000 1.085 57 D CB 0.132 40.981 40.800 0.082 0.000 1.134 57 D HN 0.635 nan 8.370 nan 0.000 0.583 58 G N -1.333 107.490 108.800 0.038 0.000 2.559 58 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 58 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 58 G C 0.828 175.706 174.900 -0.037 0.000 1.126 58 G CA 0.109 45.214 45.100 0.007 0.000 0.778 58 G HN 0.439 nan 8.290 nan 0.000 0.543 59 N N 0.269 118.926 118.700 -0.072 0.000 2.230 59 N HA 0.141 4.881 4.740 -0.000 0.000 0.202 59 N C 1.578 176.821 175.510 -0.446 0.000 1.119 59 N CA 0.680 53.595 53.050 -0.224 0.000 0.851 59 N CB 0.647 39.027 38.487 -0.178 0.000 0.990 59 N HN 0.329 nan 8.380 nan 0.000 0.497 60 G N 0.630 109.306 108.800 -0.208 0.000 2.148 60 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 60 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 60 G C -0.270 174.654 174.900 0.041 0.000 0.981 60 G CA 0.170 45.203 45.100 -0.112 0.000 0.670 60 G HN 0.553 nan 8.290 nan 0.000 0.528 61 H N -0.808 118.354 119.070 0.154 0.000 2.481 61 H HA 0.606 5.162 4.556 -0.000 0.000 0.339 61 H C 0.926 176.281 175.328 0.045 0.000 1.131 61 H CA -1.034 55.075 56.048 0.101 0.000 1.301 61 H CB 1.150 30.936 29.762 0.040 0.000 1.476 61 H HN 0.168 nan 8.280 nan 0.000 0.529 62 L N 2.398 123.657 121.223 0.059 0.000 2.456 62 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 62 L C -0.329 176.463 176.870 -0.129 0.000 1.189 62 L CA -0.390 54.344 54.840 -0.175 0.000 0.846 62 L CB 0.587 42.510 42.059 -0.227 0.000 1.111 62 L HN 0.376 nan 8.230 nan 0.000 0.475 63 V N 4.812 124.641 119.914 -0.142 0.000 2.304 63 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 63 V C 0.874 176.902 176.094 -0.109 0.000 1.036 63 V CA -0.325 61.924 62.300 -0.085 0.000 0.840 63 V CB 0.808 32.618 31.823 -0.022 0.000 1.036 63 V HN 0.705 nan 8.190 nan 0.000 0.466 64 R N 2.261 122.632 120.500 -0.215 0.000 2.356 64 R HA 0.123 4.463 4.340 -0.000 0.000 0.234 64 R C 0.031 176.305 176.300 -0.043 0.000 0.929 64 R CA 0.239 56.166 56.100 -0.288 0.000 1.084 64 R CB 0.189 29.979 30.300 -0.851 0.000 1.105 64 R HN 0.857 nan 8.270 nan 0.000 0.515 65 D N -1.056 119.407 120.400 0.104 0.000 2.582 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.246 65 D C 0.038 176.490 176.300 0.253 0.000 1.334 65 D CA -0.381 53.807 54.000 0.314 0.000 0.805 65 D CB 0.016 40.987 40.800 0.285 0.000 1.087 65 D HN -0.049 nan 8.370 nan 0.000 0.499 66 S N -0.087 115.744 115.700 0.219 0.000 2.592 66 S HA 0.552 5.021 4.470 -0.000 0.000 0.271 66 S C -0.373 174.412 174.600 0.308 0.000 1.326 66 S CA -0.782 57.538 58.200 0.201 0.000 1.024 66 S CB 0.906 64.180 63.200 0.124 0.000 0.921 66 S HN 0.215 nan 8.310 nan 0.000 0.527 67 F N 2.148 122.162 119.950 0.107 0.000 2.518 67 F HA 0.723 5.250 4.527 -0.000 0.000 0.323 67 F C -1.871 174.013 175.800 0.140 0.000 1.129 67 F CA -1.317 56.749 58.000 0.109 0.000 0.920 67 F CB 1.105 40.116 39.000 0.017 0.000 1.160 67 F HN 0.543 nan 8.300 nan 0.000 0.440 68 L N 4.912 125.711 121.223 -0.707 0.000 2.354 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 68 L C -0.869 175.530 176.870 -0.786 0.000 1.005 68 L CA -0.575 53.901 54.840 -0.606 0.000 0.819 68 L CB 2.189 43.871 42.059 -0.628 0.000 1.311 68 L HN 0.545 nan 8.230 nan 0.000 0.423 69 E N 1.318 121.269 120.200 -0.415 0.000 2.234 69 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 69 E C -1.309 175.173 176.600 -0.196 0.000 0.877 69 E CA -0.800 55.388 56.400 -0.354 0.000 0.758 69 E CB 2.975 32.673 29.700 -0.002 0.000 1.170 69 E HN 0.417 nan 8.360 nan 0.000 0.415 70 V N -0.266 119.464 119.914 -0.306 0.000 2.815 70 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 70 V C -0.876 175.328 176.094 0.184 0.000 1.064 70 V CA -0.853 61.406 62.300 -0.067 0.000 0.952 70 V CB 2.194 33.941 31.823 -0.127 0.000 1.020 70 V HN 0.812 nan 8.190 nan 0.000 0.439 71 W N 5.131 126.494 121.300 0.106 0.000 2.884 71 W HA 0.626 5.287 4.660 0.000 0.000 0.336 71 W C -1.387 175.290 176.519 0.264 0.000 1.038 71 W CA -0.449 57.050 57.345 0.257 0.000 1.247 71 W CB 2.018 31.661 29.460 0.305 0.000 1.351 71 W HN 1.020 nan 8.180 nan 0.000 0.446 72 Q N 3.772 123.475 119.800 -0.162 0.000 2.501 72 Q HA 0.812 5.152 4.340 -0.000 0.000 0.288 72 Q C -1.320 174.351 176.000 -0.549 0.000 1.051 72 Q CA -0.958 54.695 55.803 -0.250 0.000 0.788 72 Q CB 2.145 30.816 28.738 -0.111 0.000 1.469 72 Q HN 0.336 nan 8.270 nan 0.000 0.416 73 A N 1.024 123.334 122.820 -0.850 0.000 2.257 73 A HA 0.516 4.836 4.320 -0.000 0.000 0.289 73 A C -0.443 176.844 177.584 -0.494 0.000 1.095 73 A CA -0.029 51.428 52.037 -0.966 0.000 0.836 73 A CB 0.123 18.450 19.000 -1.122 0.000 1.111 73 A HN 0.892 nan 8.150 nan 0.000 0.497 74 D N -0.427 119.692 120.400 -0.467 0.000 2.440 74 D HA 0.417 5.057 4.640 -0.000 0.000 0.269 74 D C 1.059 177.030 176.300 -0.549 0.000 1.249 74 D CA 0.175 53.749 54.000 -0.709 0.000 1.055 74 D CB 0.152 40.611 40.800 -0.570 0.000 1.104 74 D HN 0.448 nan 8.370 nan 0.000 0.561 75 A N -0.669 121.835 122.820 -0.527 0.000 2.070 75 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 75 A C 1.465 178.892 177.584 -0.261 0.000 1.159 75 A CA 0.936 52.755 52.037 -0.363 0.000 0.656 75 A CB -0.694 18.116 19.000 -0.317 0.000 0.800 75 A HN 0.519 nan 8.150 nan 0.000 0.453 76 N N -0.735 117.820 118.700 -0.243 0.000 2.280 76 N HA 0.156 4.896 4.740 -0.000 0.000 0.192 76 N C 0.914 176.320 175.510 -0.172 0.000 1.109 76 N CA 0.893 53.840 53.050 -0.172 0.000 0.855 76 N CB 0.439 38.847 38.487 -0.132 0.000 0.974 76 N HN 0.581 nan 8.380 nan 0.000 0.482 77 G N 1.308 109.964 108.800 -0.240 0.000 2.212 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.255 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.255 77 G C -0.483 174.267 174.900 -0.250 0.000 1.062 77 G CA -0.182 44.764 45.100 -0.257 0.000 0.815 77 G HN 0.356 nan 8.290 nan 0.000 0.497 78 E N -0.885 119.149 120.200 -0.278 0.000 2.248 78 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 78 E C -0.987 175.462 176.600 -0.251 0.000 0.877 78 E CA -0.953 55.342 56.400 -0.176 0.000 0.759 78 E CB 1.560 31.217 29.700 -0.072 0.000 1.182 78 E HN 0.268 nan 8.360 nan 0.000 0.418 79 Y N 1.784 122.044 120.300 -0.067 0.000 2.383 79 Y HA 0.061 4.611 4.550 0.000 0.000 0.344 79 Y C 0.402 176.303 175.900 0.002 0.000 0.986 79 Y CA -0.515 57.508 58.100 -0.129 0.000 1.175 79 Y CB 0.854 39.267 38.460 -0.079 0.000 1.152 79 Y HN 0.178 nan 8.280 nan 0.000 0.511 80 Q N 4.243 124.119 119.800 0.126 0.000 2.490 80 Q HA 0.028 4.368 4.340 -0.000 0.000 0.226 80 Q C 0.527 176.701 176.000 0.291 0.000 1.132 80 Q CA -0.180 55.728 55.803 0.175 0.000 0.928 80 Q CB 0.594 29.415 28.738 0.139 0.000 1.299 80 Q HN 0.825 nan 8.270 nan 0.000 0.528 81 D N 0.814 121.436 120.400 0.370 0.000 2.149 81 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 81 D C 0.268 176.739 176.300 0.286 0.000 0.972 81 D CA 0.361 54.623 54.000 0.438 0.000 0.835 81 D CB 0.089 41.090 40.800 0.334 0.000 0.966 81 D HN 0.292 nan 8.370 nan 0.000 0.476 82 A N 0.569 123.509 122.820 0.199 0.000 2.655 82 A HA 0.136 4.456 4.320 -0.000 0.000 0.297 82 A C -0.723 176.960 177.584 0.165 0.000 1.461 82 A CA -0.406 51.723 52.037 0.154 0.000 1.146 82 A CB -1.372 17.690 19.000 0.103 0.000 1.108 82 A HN 0.314 nan 8.150 nan 0.000 0.550 83 Y N 3.573 123.928 120.300 0.091 0.000 2.465 83 Y HA 0.288 4.838 4.550 0.000 0.000 0.331 83 Y C 0.264 176.206 175.900 0.070 0.000 1.102 83 Y CA 0.808 58.964 58.100 0.094 0.000 1.358 83 Y CB 0.326 38.848 38.460 0.104 0.000 1.213 83 Y HN 0.719 nan 8.280 nan 0.000 0.525 84 N N 5.488 124.037 118.700 -0.252 0.000 2.371 84 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 84 N C -0.380 174.972 175.510 -0.263 0.000 1.084 84 N CA -0.508 52.468 53.050 -0.124 0.000 0.892 84 N CB 1.381 39.843 38.487 -0.041 0.000 1.653 84 N HN 0.833 nan 8.380 nan 0.000 0.480 85 L N 1.778 122.929 121.223 -0.120 0.000 2.551 85 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 85 L C 1.381 178.221 176.870 -0.051 0.000 1.153 85 L CA 0.815 55.602 54.840 -0.087 0.000 0.851 85 L CB 0.102 42.179 42.059 0.031 0.000 0.959 85 L HN 0.569 nan 8.230 nan 0.000 0.451 86 E N -0.516 119.660 120.200 -0.040 0.000 2.442 86 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 86 E C 0.135 176.723 176.600 -0.019 0.000 1.030 86 E CA -0.223 56.167 56.400 -0.015 0.000 0.869 86 E CB 0.244 29.943 29.700 -0.001 0.000 0.857 86 E HN 0.426 nan 8.360 nan 0.000 0.505 87 N N 0.633 119.303 118.700 -0.050 0.000 2.479 87 N HA 0.025 4.765 4.740 -0.000 0.000 0.257 87 N C 0.584 176.090 175.510 -0.006 0.000 1.232 87 N CA 0.171 53.202 53.050 -0.033 0.000 0.920 87 N CB 1.145 39.588 38.487 -0.073 0.000 1.105 87 N HN 0.017 nan 8.380 nan 0.000 0.444 88 A N 1.396 124.243 122.820 0.045 0.000 1.969 88 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 88 A C 0.342 178.023 177.584 0.163 0.000 1.169 88 A CA 1.124 53.216 52.037 0.091 0.000 0.635 88 A CB -0.184 18.874 19.000 0.096 0.000 0.810 88 A HN 0.574 nan 8.150 nan 0.000 0.445 89 F N -0.416 119.514 119.950 -0.033 0.000 2.581 89 F HA 0.537 5.064 4.527 -0.000 0.000 0.311 89 F C -1.485 174.280 175.800 -0.058 0.000 1.113 89 F CA -1.423 56.548 58.000 -0.048 0.000 0.935 89 F CB 1.510 40.468 39.000 -0.070 0.000 1.232 89 F HN -0.047 nan 8.300 nan 0.000 0.445 90 N N 2.967 121.063 118.700 -1.006 0.000 2.258 90 N HA 0.222 4.962 4.740 -0.000 0.000 0.299 90 N C -0.198 174.718 175.510 -0.990 0.000 1.047 90 N CA -0.392 52.241 53.050 -0.695 0.000 0.814 90 N CB 2.250 40.441 38.487 -0.494 0.000 1.413 90 N HN 0.571 nan 8.380 nan 0.000 0.478 91 S N 0.618 116.078 115.700 -0.400 0.000 2.461 91 S HA 0.063 4.533 4.470 -0.000 0.000 0.228 91 S C 0.292 174.961 174.600 0.114 0.000 1.005 91 S CA 0.514 58.552 58.200 -0.271 0.000 0.942 91 S CB -0.048 62.888 63.200 -0.439 0.000 0.776 91 S HN 0.503 nan 8.310 nan 0.000 0.514 92 F N 0.909 121.031 119.950 0.287 0.000 2.458 92 F HA 0.678 5.205 4.527 -0.000 0.000 0.330 92 F C 0.372 176.342 175.800 0.284 0.000 1.082 92 F CA -0.433 57.827 58.000 0.434 0.000 0.995 92 F CB 1.351 40.648 39.000 0.495 0.000 1.170 92 F HN 0.018 nan 8.300 nan 0.000 0.478 93 G N 3.886 112.315 108.800 -0.619 0.000 2.660 93 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 93 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 93 G C -1.979 172.501 174.900 -0.701 0.000 1.432 93 G CA -1.084 43.758 45.100 -0.430 0.000 0.807 93 G HN 0.672 nan 8.290 nan 0.000 0.485 94 R N -0.506 119.752 120.500 -0.403 0.000 2.621 94 R HA 0.738 5.078 4.340 -0.000 0.000 0.284 94 R C -1.012 174.918 176.300 -0.616 0.000 0.998 94 R CA -0.654 55.216 56.100 -0.384 0.000 0.895 94 R CB 2.563 32.924 30.300 0.100 0.000 1.195 94 R HN 0.633 nan 8.270 nan 0.000 0.450 95 T N 0.242 114.421 114.554 -0.625 0.000 2.838 95 T HA 0.906 5.256 4.350 -0.000 0.000 0.292 95 T C -1.659 172.924 174.700 -0.195 0.000 1.113 95 T CA -0.407 61.294 62.100 -0.665 0.000 1.008 95 T CB 1.881 70.503 68.868 -0.410 0.000 1.259 95 T HN 0.702 nan 8.240 nan 0.000 0.520 96 A N 0.875 123.761 122.820 0.111 0.000 2.601 96 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 96 A C -0.579 177.230 177.584 0.376 0.000 1.075 96 A CA -0.471 51.793 52.037 0.379 0.000 0.671 96 A CB 1.128 20.576 19.000 0.747 0.000 1.277 96 A HN 1.123 nan 8.150 nan 0.000 0.417 97 T N -0.352 114.418 114.554 0.360 0.000 2.779 97 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 97 T C 0.163 174.991 174.700 0.212 0.000 0.987 97 T CA 0.191 62.449 62.100 0.263 0.000 0.966 97 T CB 0.898 69.890 68.868 0.207 0.000 0.933 97 T HN 1.513 nan 8.240 nan 0.000 0.442 98 T N 0.196 114.836 114.554 0.144 0.000 2.922 98 T HA 0.539 4.888 4.350 -0.000 0.000 0.281 98 T C 0.617 175.400 174.700 0.138 0.000 1.005 98 T CA -1.009 61.169 62.100 0.130 0.000 0.982 98 T CB 0.752 69.670 68.868 0.084 0.000 1.158 98 T HN 0.394 nan 8.240 nan 0.000 0.566 99 F N 0.510 120.475 119.950 0.025 0.000 2.407 99 F HA 0.029 4.555 4.527 -0.000 0.000 0.299 99 F C 2.154 177.968 175.800 0.025 0.000 1.097 99 F CA 0.700 58.717 58.000 0.028 0.000 1.422 99 F CB 0.027 39.044 39.000 0.028 0.000 1.067 99 F HN 0.568 nan 8.300 nan 0.000 0.539 100 D N 0.011 120.527 120.400 0.194 0.000 2.197 100 D HA 0.068 4.708 4.640 -0.000 0.000 0.212 100 D C 0.994 177.345 176.300 0.084 0.000 0.963 100 D CA 0.781 54.853 54.000 0.120 0.000 0.864 100 D CB -0.128 40.733 40.800 0.100 0.000 1.009 100 D HN 0.093 nan 8.370 nan 0.000 0.479 101 A N 0.945 123.818 122.820 0.088 0.000 2.654 101 A HA 0.523 4.843 4.320 -0.000 0.000 0.345 101 A C 1.087 178.705 177.584 0.056 0.000 1.368 101 A CA -0.418 51.664 52.037 0.074 0.000 0.895 101 A CB 0.598 19.663 19.000 0.108 0.000 1.143 101 A HN 0.124 nan 8.150 nan 0.000 0.490 102 G N 0.678 109.481 108.800 0.005 0.000 2.882 102 G HA2 0.166 4.126 3.960 -0.000 0.000 0.206 102 G HA3 0.166 4.126 3.960 -0.000 0.000 0.206 102 G C 0.362 175.237 174.900 -0.042 0.000 1.155 102 G CA 0.372 45.447 45.100 -0.043 0.000 0.800 102 G HN 0.670 nan 8.290 nan 0.000 0.524 103 E N 0.372 120.564 120.200 -0.013 0.000 2.248 103 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 103 E C -0.364 176.247 176.600 0.019 0.000 0.877 103 E CA -1.335 55.020 56.400 -0.076 0.000 0.759 103 E CB 1.338 30.968 29.700 -0.118 0.000 1.182 103 E HN 0.290 nan 8.360 nan 0.000 0.418 104 W N 2.872 124.178 121.300 0.010 0.000 2.448 104 W HA 0.612 5.272 4.660 0.000 0.000 0.339 104 W C -0.855 175.654 176.519 -0.017 0.000 1.124 104 W CA -0.773 56.575 57.345 0.005 0.000 1.262 104 W CB 0.684 30.139 29.460 -0.008 0.000 1.251 104 W HN 0.506 nan 8.180 nan 0.000 0.597 105 T N 0.126 114.835 114.554 0.257 0.000 2.906 105 T HA 0.734 5.084 4.350 -0.000 0.000 0.295 105 T C -1.567 173.211 174.700 0.130 0.000 1.061 105 T CA -0.873 61.277 62.100 0.083 0.000 1.000 105 T CB 2.316 71.175 68.868 -0.016 0.000 1.103 105 T HN 0.498 nan 8.240 nan 0.000 0.486 106 L N 1.741 122.966 121.223 0.003 0.000 2.543 106 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 106 L C -1.336 175.456 176.870 -0.131 0.000 0.945 106 L CA -0.426 54.422 54.840 0.012 0.000 0.869 106 L CB 1.893 44.054 42.059 0.170 0.000 1.294 106 L HN 0.854 nan 8.230 nan 0.000 0.405 107 H N 3.293 122.412 119.070 0.081 0.000 2.541 107 H HA 0.622 5.178 4.556 -0.000 0.000 0.316 107 H C -0.507 174.887 175.328 0.110 0.000 1.043 107 H CA -0.268 55.844 56.048 0.107 0.000 1.232 107 H CB 1.892 31.718 29.762 0.107 0.000 1.406 107 H HN 0.621 nan 8.280 nan 0.000 0.469 108 T N 1.566 116.234 114.554 0.190 0.000 2.648 108 T HA 0.404 4.754 4.350 -0.000 0.000 0.304 108 T C -0.964 173.737 174.700 0.002 0.000 1.312 108 T CA -0.504 61.693 62.100 0.161 0.000 1.023 108 T CB 1.070 70.050 68.868 0.187 0.000 1.612 108 T HN 0.363 nan 8.240 nan 0.000 0.487 109 V N 0.228 120.081 119.914 -0.101 0.000 2.994 109 V HA 0.734 4.854 4.120 -0.000 0.000 0.318 109 V C -0.062 175.877 176.094 -0.259 0.000 1.085 109 V CA -1.069 61.039 62.300 -0.320 0.000 0.998 109 V CB 1.373 32.857 31.823 -0.565 0.000 1.063 109 V HN 0.963 nan 8.190 nan 0.000 0.447 110 K N 3.575 123.789 120.400 -0.310 0.000 2.379 110 K HA 0.365 4.685 4.320 -0.000 0.000 0.284 110 K C -2.300 174.071 176.600 -0.381 0.000 1.044 110 K CA -1.571 54.463 56.287 -0.421 0.000 0.974 110 K CB 0.736 32.925 32.500 -0.518 0.000 0.962 110 K HN 0.698 nan 8.250 nan 0.000 0.474 111 P HA 0.057 nan 4.420 nan 0.000 0.271 111 P C -0.175 176.949 177.300 -0.294 0.000 1.218 111 P CA -0.319 62.587 63.100 -0.324 0.000 0.780 111 P CB 1.083 32.607 31.700 -0.293 0.000 0.901 112 G N 1.268 109.886 108.800 -0.304 0.000 2.588 112 G HA2 0.377 4.337 3.960 -0.000 0.000 0.281 112 G HA3 0.377 4.337 3.960 -0.000 0.000 0.281 112 G C -0.497 174.289 174.900 -0.190 0.000 1.236 112 G CA -0.640 44.324 45.100 -0.227 0.000 0.969 112 G HN 0.361 nan 8.290 nan 0.000 0.504 113 V N 0.302 120.145 119.914 -0.118 0.000 2.530 113 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 113 V C 0.587 176.649 176.094 -0.053 0.000 1.048 113 V CA -0.341 61.924 62.300 -0.058 0.000 0.997 113 V CB 0.653 32.465 31.823 -0.019 0.000 0.987 113 V HN 0.663 nan 8.190 nan 0.000 0.477 114 V N 2.275 122.185 119.914 -0.007 0.000 2.769 114 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 114 V C -0.357 175.785 176.094 0.081 0.000 1.061 114 V CA -1.073 61.249 62.300 0.037 0.000 0.931 114 V CB 2.050 33.923 31.823 0.085 0.000 1.010 114 V HN 0.698 nan 8.190 nan 0.000 0.433 115 N N 2.844 121.584 118.700 0.067 0.000 2.495 115 N HA 0.416 5.156 4.740 -0.000 0.000 0.280 115 N C -0.091 175.451 175.510 0.053 0.000 1.168 115 N CA -0.463 52.619 53.050 0.053 0.000 0.978 115 N CB 0.907 39.415 38.487 0.034 0.000 1.191 115 N HN 1.032 nan 8.380 nan 0.000 0.497 116 N N -0.392 118.325 118.700 0.029 0.000 2.443 116 N HA 0.275 5.015 4.740 -0.000 0.000 0.294 116 N C 0.708 176.221 175.510 0.005 0.000 1.289 116 N CA -0.278 52.777 53.050 0.008 0.000 0.966 116 N CB -0.344 38.133 38.487 -0.016 0.000 1.122 116 N HN 0.400 nan 8.380 nan 0.000 0.569 117 A N -0.853 121.962 122.820 -0.009 0.000 1.933 117 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 117 A C 2.045 179.629 177.584 -0.001 0.000 1.175 117 A CA 2.108 54.142 52.037 -0.006 0.000 0.628 117 A CB -1.434 17.558 19.000 -0.013 0.000 0.814 117 A HN 0.857 nan 8.150 nan 0.000 0.444 118 A N -2.090 120.728 122.820 -0.003 0.000 2.208 118 A HA 0.405 4.725 4.320 -0.000 0.000 0.209 118 A C 1.781 179.367 177.584 0.003 0.000 1.161 118 A CA 1.259 53.296 52.037 -0.000 0.000 0.782 118 A CB -0.773 18.225 19.000 -0.003 0.000 0.816 118 A HN 1.891 nan 8.150 nan 0.000 0.477 119 G N -1.722 107.082 108.800 0.006 0.000 2.141 119 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 119 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 119 G C 0.057 174.963 174.900 0.010 0.000 0.984 119 G CA 0.037 45.143 45.100 0.010 0.000 0.660 119 G HN 0.799 nan 8.290 nan 0.000 0.525 120 V N 2.779 122.698 119.914 0.009 0.000 2.432 120 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 120 V C -1.315 174.790 176.094 0.018 0.000 1.043 120 V CA -1.543 60.762 62.300 0.009 0.000 0.925 120 V CB 1.421 33.246 31.823 0.003 0.000 0.985 120 V HN 0.237 nan 8.190 nan 0.000 0.466 121 P HA 0.174 nan 4.420 nan 0.000 0.271 121 P C -0.555 176.777 177.300 0.053 0.000 1.226 121 P CA 0.008 63.130 63.100 0.036 0.000 0.765 121 P CB 0.678 32.394 31.700 0.027 0.000 0.835 122 M N 2.345 121.996 119.600 0.085 0.000 2.342 122 M HA 0.456 4.936 4.480 -0.000 0.000 0.332 122 M C 0.869 177.285 176.300 0.194 0.000 1.166 122 M CA -0.699 54.677 55.300 0.127 0.000 1.086 122 M CB 1.366 34.045 32.600 0.131 0.000 1.541 122 M HN 0.325 nan 8.290 nan 0.000 0.462 123 A N 2.572 125.553 122.820 0.267 0.000 2.406 123 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 123 A C -2.406 175.394 177.584 0.361 0.000 1.082 123 A CA -1.224 50.996 52.037 0.305 0.000 0.786 123 A CB -0.750 18.462 19.000 0.353 0.000 1.029 123 A HN 0.457 nan 8.150 nan 0.000 0.495 124 P HA 0.105 nan 4.420 nan 0.000 0.261 124 P C -0.618 176.755 177.300 0.122 0.000 1.203 124 P CA 0.972 64.158 63.100 0.143 0.000 0.767 124 P CB 0.123 31.902 31.700 0.132 0.000 0.785 125 H N 2.598 121.568 119.070 -0.166 0.000 2.946 125 H HA 0.626 5.182 4.556 -0.000 0.000 0.365 125 H C -1.217 173.934 175.328 -0.295 0.000 1.197 125 H CA -1.240 54.505 56.048 -0.505 0.000 1.131 125 H CB 1.319 30.568 29.762 -0.855 0.000 1.849 125 H HN 0.151 nan 8.280 nan 0.000 0.555 126 I N 2.245 122.645 120.570 -0.283 0.000 2.447 126 I HA 0.128 4.297 4.170 -0.000 0.000 0.287 126 I C -0.577 175.532 176.117 -0.014 0.000 1.023 126 I CA -0.795 60.418 61.300 -0.145 0.000 1.083 126 I CB 1.659 39.564 38.000 -0.158 0.000 1.245 126 I HN 0.413 nan 8.210 nan 0.000 0.434 127 N N 7.837 126.628 118.700 0.152 0.000 2.442 127 N HA 0.440 5.180 4.740 -0.000 0.000 0.265 127 N C -0.676 174.976 175.510 0.236 0.000 1.138 127 N CA 0.085 53.289 53.050 0.256 0.000 0.956 127 N CB 1.713 40.427 38.487 0.378 0.000 1.067 127 N HN 0.447 nan 8.380 nan 0.000 0.474 128 I N 0.894 121.603 120.570 0.232 0.000 2.474 128 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 128 I C -0.060 176.187 176.117 0.217 0.000 1.005 128 I CA -0.559 60.837 61.300 0.160 0.000 1.113 128 I CB 1.756 39.818 38.000 0.102 0.000 1.289 128 I HN 0.226 nan 8.210 nan 0.000 0.436 129 S N 6.015 121.784 115.700 0.116 0.000 2.552 129 S HA 0.523 4.993 4.470 -0.000 0.000 0.314 129 S C -0.828 173.655 174.600 -0.196 0.000 1.099 129 S CA -0.434 57.758 58.200 -0.013 0.000 1.070 129 S CB 1.499 64.780 63.200 0.135 0.000 0.998 129 S HN 0.366 nan 8.310 nan 0.000 0.474 130 L N 4.697 125.707 121.223 -0.355 0.000 2.287 130 L HA 0.723 5.063 4.340 -0.000 0.000 0.287 130 L C -1.732 174.882 176.870 -0.425 0.000 1.022 130 L CA -0.126 54.548 54.840 -0.276 0.000 0.814 130 L CB 0.045 42.005 42.059 -0.165 0.000 1.217 130 L HN 0.495 nan 8.230 nan 0.000 0.420 131 F N 4.362 124.307 119.950 -0.008 0.000 2.546 131 F HA 0.927 5.454 4.527 -0.000 0.000 0.320 131 F C 0.324 176.159 175.800 0.058 0.000 1.076 131 F CA -0.116 57.921 58.000 0.061 0.000 0.928 131 F CB 2.007 41.127 39.000 0.201 0.000 1.189 131 F HN 0.724 nan 8.300 nan 0.000 0.465 132 A N 1.713 124.654 122.820 0.200 0.000 2.490 132 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 132 A C -1.299 176.313 177.584 0.047 0.000 1.047 132 A CA -1.243 50.855 52.037 0.103 0.000 0.632 132 A CB 1.146 20.187 19.000 0.068 0.000 1.323 132 A HN 0.867 nan 8.150 nan 0.000 0.448 133 R N 0.150 120.659 120.500 0.014 0.000 2.491 133 R HA 0.523 4.863 4.340 -0.000 0.000 0.283 133 R C 0.898 177.196 176.300 -0.004 0.000 1.072 133 R CA 0.726 56.820 56.100 -0.010 0.000 1.048 133 R CB 0.551 30.829 30.300 -0.038 0.000 0.983 133 R HN 2.549 nan 8.270 nan 0.000 0.450 134 G N 2.646 111.441 108.800 -0.009 0.000 2.217 134 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 134 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 134 G C 0.089 174.973 174.900 -0.026 0.000 0.990 134 G CA 0.124 45.216 45.100 -0.013 0.000 0.627 134 G HN 0.584 nan 8.290 nan 0.000 0.522 135 I N 2.104 122.658 120.570 -0.027 0.000 2.337 135 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 135 I C 1.031 177.129 176.117 -0.031 0.000 1.041 135 I CA -0.928 60.337 61.300 -0.059 0.000 1.199 135 I CB 1.114 39.060 38.000 -0.089 0.000 1.370 135 I HN -0.033 nan 8.210 nan 0.000 0.470 136 N N 5.203 123.879 118.700 -0.040 0.000 2.142 136 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 136 N C 0.374 175.881 175.510 -0.005 0.000 1.023 136 N CA 1.360 54.399 53.050 -0.018 0.000 0.852 136 N CB 0.558 39.028 38.487 -0.027 0.000 0.998 136 N HN 0.508 nan 8.380 nan 0.000 0.424 137 I N 1.853 122.389 120.570 -0.057 0.000 2.499 137 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 137 I C -0.299 175.694 176.117 -0.207 0.000 1.048 137 I CA -0.909 60.351 61.300 -0.067 0.000 1.062 137 I CB 1.263 39.193 38.000 -0.116 0.000 1.238 137 I HN 0.154 nan 8.210 nan 0.000 0.426 138 H N 6.717 125.573 119.070 -0.356 0.000 3.073 138 H HA 0.086 4.642 4.556 -0.000 0.000 0.340 138 H C -1.301 173.612 175.328 -0.692 0.000 1.054 138 H CA -0.077 55.560 56.048 -0.685 0.000 1.372 138 H CB 0.275 29.269 29.762 -1.281 0.000 1.314 138 H HN 0.502 nan 8.280 nan 0.000 0.603 139 L N 3.597 124.424 121.223 -0.660 0.000 2.289 139 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 139 L C 0.422 177.048 176.870 -0.406 0.000 1.049 139 L CA -0.552 53.900 54.840 -0.646 0.000 0.804 139 L CB 0.835 42.312 42.059 -0.970 0.000 1.195 139 L HN 0.561 nan 8.230 nan 0.000 0.428 140 H N 1.750 120.793 119.070 -0.043 0.000 2.517 140 H HA 0.428 4.984 4.556 -0.000 0.000 0.317 140 H C -0.332 175.269 175.328 0.455 0.000 1.080 140 H CA -0.088 56.092 56.048 0.220 0.000 1.301 140 H CB 2.091 31.978 29.762 0.208 0.000 1.425 140 H HN 0.500 nan 8.280 nan 0.000 0.471 141 T N 2.572 117.481 114.554 0.592 0.000 2.787 141 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 141 T C -0.738 174.260 174.700 0.496 0.000 1.221 141 T CA -0.760 61.645 62.100 0.508 0.000 1.006 141 T CB 1.896 70.979 68.868 0.358 0.000 1.328 141 T HN 0.597 nan 8.240 nan 0.000 0.509 142 R N 1.147 121.922 120.500 0.457 0.000 2.750 142 R HA 0.651 4.991 4.340 -0.000 0.000 0.281 142 R C -1.272 174.959 176.300 -0.116 0.000 0.972 142 R CA -0.843 55.366 56.100 0.182 0.000 0.912 142 R CB 2.093 32.509 30.300 0.194 0.000 1.187 142 R HN 0.516 nan 8.270 nan 0.000 0.464 143 L N 2.897 123.831 121.223 -0.481 0.000 2.296 143 L HA 0.514 4.853 4.340 -0.000 0.000 0.286 143 L C -1.516 174.810 176.870 -0.905 0.000 1.023 143 L CA -0.531 53.765 54.840 -0.906 0.000 0.812 143 L CB 0.740 42.184 42.059 -1.025 0.000 1.223 143 L HN 0.571 nan 8.230 nan 0.000 0.421 144 Y N 3.234 123.137 120.300 -0.662 0.000 2.598 144 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 144 Y C -0.659 174.800 175.900 -0.734 0.000 1.038 144 Y CA -0.419 57.338 58.100 -0.572 0.000 1.100 144 Y CB 1.897 40.242 38.460 -0.192 0.000 1.281 144 Y HN 0.353 nan 8.280 nan 0.000 0.488 145 F N 0.857 120.817 119.950 0.017 0.000 2.450 145 F HA 0.225 4.752 4.527 0.000 0.000 0.332 145 F C 0.998 176.852 175.800 0.091 0.000 1.093 145 F CA -0.999 56.957 58.000 -0.073 0.000 1.003 145 F CB 1.008 39.827 39.000 -0.302 0.000 1.151 145 F HN 0.567 nan 8.300 nan 0.000 0.474 146 D N -0.001 120.601 120.400 0.337 0.000 2.269 146 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 146 D C 0.963 177.388 176.300 0.209 0.000 0.963 146 D CA 1.067 55.210 54.000 0.238 0.000 0.864 146 D CB -0.527 40.396 40.800 0.205 0.000 0.936 146 D HN 0.594 nan 8.370 nan 0.000 0.505 147 D N 0.152 120.712 120.400 0.267 0.000 2.328 147 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 147 D C 0.410 176.791 176.300 0.135 0.000 1.066 147 D CA 0.111 54.218 54.000 0.178 0.000 0.861 147 D CB -0.120 40.790 40.800 0.183 0.000 0.912 147 D HN 0.144 nan 8.370 nan 0.000 0.521 148 E N 0.152 120.447 120.200 0.159 0.000 2.736 148 E HA 0.281 4.631 4.350 -0.000 0.000 0.208 148 E C 1.321 177.982 176.600 0.102 0.000 0.996 148 E CA -0.257 56.219 56.400 0.127 0.000 1.104 148 E CB 0.966 30.775 29.700 0.182 0.000 1.111 148 E HN 0.284 nan 8.360 nan 0.000 0.455 149 A N 0.781 123.649 122.820 0.082 0.000 1.958 149 A HA -0.306 4.013 4.320 -0.000 0.000 0.221 149 A C 2.110 179.713 177.584 0.031 0.000 1.178 149 A CA 1.621 53.688 52.037 0.051 0.000 0.642 149 A CB -0.240 18.787 19.000 0.044 0.000 0.816 149 A HN 0.260 nan 8.150 nan 0.000 0.453 150 Q N -1.192 118.627 119.800 0.032 0.000 2.046 150 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 150 Q C 2.457 178.470 176.000 0.021 0.000 0.975 150 Q CA 1.389 57.205 55.803 0.021 0.000 0.836 150 Q CB -0.327 28.423 28.738 0.020 0.000 0.896 150 Q HN 0.707 nan 8.270 nan 0.000 0.428 151 A N 1.056 123.898 122.820 0.037 0.000 1.968 151 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 151 A C 1.643 179.250 177.584 0.038 0.000 1.169 151 A CA 1.200 53.265 52.037 0.047 0.000 0.638 151 A CB -0.309 18.735 19.000 0.073 0.000 0.812 151 A HN 0.275 nan 8.150 nan 0.000 0.446 152 N N 0.703 119.418 118.700 0.025 0.000 2.244 152 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 152 N C 1.650 177.107 175.510 -0.087 0.000 1.016 152 N CA 1.427 54.443 53.050 -0.057 0.000 0.866 152 N CB -0.452 38.000 38.487 -0.059 0.000 0.980 152 N HN 0.465 nan 8.380 nan 0.000 0.430 153 A N 0.284 123.079 122.820 -0.042 0.000 2.119 153 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 153 A C 1.735 179.300 177.584 -0.032 0.000 1.152 153 A CA 0.930 52.943 52.037 -0.039 0.000 0.708 153 A CB 0.114 19.102 19.000 -0.021 0.000 0.805 153 A HN 0.005 nan 8.150 nan 0.000 0.460 154 K N -1.001 119.386 120.400 -0.021 0.000 2.358 154 K HA 0.119 4.439 4.320 -0.000 0.000 0.197 154 K C 0.079 176.673 176.600 -0.011 0.000 1.025 154 K CA -0.072 56.209 56.287 -0.011 0.000 1.104 154 K CB -0.511 31.990 32.500 0.002 0.000 0.855 154 K HN 0.400 nan 8.250 nan 0.000 0.531 155 C N 4.708 123.992 119.300 -0.026 0.000 2.627 155 C HA 0.138 4.598 4.460 -0.000 0.000 0.404 155 C C -0.760 174.209 174.990 -0.036 0.000 1.340 155 C CA -1.646 57.361 59.018 -0.020 0.000 1.758 155 C CB 0.332 28.047 27.740 -0.041 0.000 2.501 155 C HN 0.280 nan 8.230 nan 0.000 0.588 156 P HA -0.078 nan 4.420 nan 0.000 0.226 156 P C 1.308 178.582 177.300 -0.044 0.000 1.153 156 P CA 1.308 64.391 63.100 -0.029 0.000 0.777 156 P CB 0.170 31.856 31.700 -0.023 0.000 0.794 157 V N -0.384 119.493 119.914 -0.062 0.000 2.500 157 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 157 V C 2.490 178.560 176.094 -0.040 0.000 1.039 157 V CA 0.865 63.108 62.300 -0.094 0.000 1.053 157 V CB -0.945 30.767 31.823 -0.185 0.000 0.695 157 V HN 0.007 nan 8.190 nan 0.000 0.463 158 L N 0.749 121.929 121.223 -0.073 0.000 2.217 158 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 158 L C 1.863 178.697 176.870 -0.060 0.000 1.107 158 L CA 1.644 56.414 54.840 -0.116 0.000 0.783 158 L CB -0.806 41.030 42.059 -0.372 0.000 0.919 158 L HN 0.302 nan 8.230 nan 0.000 0.442 159 N N -0.956 117.715 118.700 -0.049 0.000 2.461 159 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 159 N C 1.599 177.106 175.510 -0.003 0.000 1.134 159 N CA 0.434 53.468 53.050 -0.028 0.000 0.878 159 N CB 0.082 38.552 38.487 -0.029 0.000 0.972 159 N HN 0.365 nan 8.380 nan 0.000 0.456 160 L N 0.283 121.515 121.223 0.014 0.000 2.492 160 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 160 L C 0.324 177.229 176.870 0.058 0.000 1.132 160 L CA 0.290 55.151 54.840 0.036 0.000 0.850 160 L CB 0.090 42.175 42.059 0.044 0.000 0.966 160 L HN -0.003 nan 8.230 nan 0.000 0.454 161 I N 0.035 120.641 120.570 0.060 0.000 2.322 161 I HA -0.008 4.162 4.170 -0.000 0.000 0.292 161 I C 1.245 177.373 176.117 0.018 0.000 1.060 161 I CA -0.082 61.248 61.300 0.051 0.000 1.309 161 I CB 1.012 39.041 38.000 0.049 0.000 1.415 161 I HN 0.135 nan 8.210 nan 0.000 0.492 162 E N 4.039 124.248 120.200 0.016 0.000 2.065 162 E HA -0.203 4.146 4.350 -0.000 0.000 0.201 162 E C 0.265 176.864 176.600 -0.003 0.000 1.016 162 E CA 1.170 57.574 56.400 0.006 0.000 0.818 162 E CB 0.093 29.797 29.700 0.006 0.000 0.749 162 E HN 0.569 nan 8.360 nan 0.000 0.453 163 Q N -0.014 119.782 119.800 -0.007 0.000 2.296 163 Q HA 0.119 4.458 4.340 -0.000 0.000 0.257 163 Q C -1.943 174.046 176.000 -0.019 0.000 0.942 163 Q CA -1.779 54.016 55.803 -0.014 0.000 0.939 163 Q CB 1.133 29.861 28.738 -0.017 0.000 1.198 163 Q HN 0.012 nan 8.270 nan 0.000 0.429 164 P HA -0.171 nan 4.420 nan 0.000 0.219 164 P C 0.759 178.044 177.300 -0.026 0.000 1.146 164 P CA 1.248 64.334 63.100 -0.023 0.000 0.808 164 P CB 0.537 32.225 31.700 -0.020 0.000 0.779 165 Q N -0.941 118.844 119.800 -0.025 0.000 2.167 165 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 165 Q C 2.087 178.066 176.000 -0.034 0.000 0.970 165 Q CA 1.262 57.048 55.803 -0.027 0.000 0.855 165 Q CB -0.480 28.242 28.738 -0.027 0.000 0.911 165 Q HN 0.272 nan 8.270 nan 0.000 0.438 166 R N -0.101 120.375 120.500 -0.039 0.000 2.193 166 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 166 R C 1.893 178.162 176.300 -0.051 0.000 1.055 166 R CA 0.490 56.558 56.100 -0.054 0.000 0.995 166 R CB 0.044 30.308 30.300 -0.059 0.000 0.893 166 R HN 0.197 nan 8.270 nan 0.000 0.459 167 R N 0.804 121.281 120.500 -0.039 0.000 2.189 167 R HA -0.070 4.270 4.340 -0.000 0.000 0.218 167 R C 1.559 177.842 176.300 -0.028 0.000 1.074 167 R CA 0.889 56.964 56.100 -0.041 0.000 0.991 167 R CB 0.026 30.290 30.300 -0.059 0.000 0.883 167 R HN 0.334 nan 8.270 nan 0.000 0.457 168 E N -0.075 120.114 120.200 -0.017 0.000 2.347 168 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 168 E C 1.710 178.333 176.600 0.037 0.000 1.008 168 E CA 1.465 57.869 56.400 0.007 0.000 0.852 168 E CB 0.109 29.808 29.700 -0.001 0.000 0.783 168 E HN 0.420 nan 8.360 nan 0.000 0.505 169 T N -1.002 113.563 114.554 0.018 0.000 2.995 169 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 169 T C 1.745 176.552 174.700 0.179 0.000 1.091 169 T CA 0.439 62.553 62.100 0.024 0.000 1.128 169 T CB -0.094 68.729 68.868 -0.074 0.000 0.891 169 T HN 0.085 nan 8.240 nan 0.000 0.492 170 L N 0.087 121.431 121.223 0.201 0.000 2.591 170 L HA 0.443 4.783 4.340 -0.000 0.000 0.228 170 L C 0.365 177.410 176.870 0.291 0.000 1.133 170 L CA 0.012 55.060 54.840 0.346 0.000 0.880 170 L CB -0.162 42.072 42.059 0.291 0.000 1.033 170 L HN 0.271 nan 8.230 nan 0.000 0.450 171 I N 0.741 121.453 120.570 0.237 0.000 2.321 171 I HA 0.289 4.458 4.170 -0.000 0.000 0.291 171 I C 0.501 176.754 176.117 0.226 0.000 0.998 171 I CA -0.291 61.105 61.300 0.160 0.000 1.227 171 I CB 1.501 39.563 38.000 0.103 0.000 1.368 171 I HN -0.061 nan 8.210 nan 0.000 0.466 172 A N 5.413 128.324 122.820 0.152 0.000 2.328 172 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 172 A C 0.301 178.069 177.584 0.307 0.000 1.160 172 A CA -0.571 51.625 52.037 0.266 0.000 0.818 172 A CB 0.325 19.408 19.000 0.139 0.000 1.087 172 A HN 0.716 nan 8.150 nan 0.000 0.504 173 K N 2.614 123.174 120.400 0.266 0.000 2.297 173 K HA 0.386 4.706 4.320 -0.000 0.000 0.286 173 K C 0.205 176.919 176.600 0.189 0.000 1.053 173 K CA -0.407 56.002 56.287 0.204 0.000 0.940 173 K CB 0.295 32.866 32.500 0.119 0.000 1.019 173 K HN 0.881 nan 8.250 nan 0.000 0.475 174 R N 1.589 122.162 120.500 0.122 0.000 2.347 174 R HA 0.387 4.727 4.340 -0.000 0.000 0.304 174 R C 0.056 176.278 176.300 -0.129 0.000 1.072 174 R CA 0.233 56.241 56.100 -0.154 0.000 0.980 174 R CB -0.271 29.888 30.300 -0.234 0.000 0.986 174 R HN 0.983 nan 8.270 nan 0.000 0.448 175 C N 0.800 119.996 119.300 -0.174 0.000 3.307 175 C HA 0.673 5.133 4.460 -0.000 0.000 0.350 175 C C -0.959 173.954 174.990 -0.129 0.000 1.549 175 C CA -0.970 57.983 59.018 -0.107 0.000 1.396 175 C CB 1.742 29.447 27.740 -0.058 0.000 1.970 175 C HN 0.811 nan 8.230 nan 0.000 0.441 176 E N 0.059 120.210 120.200 -0.081 0.000 2.260 176 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 176 E C -1.659 174.917 176.600 -0.041 0.000 0.887 176 E CA -0.341 56.019 56.400 -0.067 0.000 0.777 176 E CB 2.306 31.971 29.700 -0.057 0.000 1.205 176 E HN 0.553 nan 8.360 nan 0.000 0.414 177 V N 4.066 123.962 119.914 -0.031 0.000 2.350 177 V HA 0.153 4.273 4.120 -0.000 0.000 0.285 177 V C -0.148 175.946 176.094 -0.001 0.000 1.014 177 V CA -0.644 61.647 62.300 -0.015 0.000 0.831 177 V CB 1.330 33.144 31.823 -0.014 0.000 1.000 177 V HN 0.846 nan 8.190 nan 0.000 0.433 178 D N 4.378 124.779 120.400 0.001 0.000 2.723 178 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 178 D C 1.288 177.591 176.300 0.005 0.000 1.138 178 D CA 1.349 55.353 54.000 0.007 0.000 0.676 178 D CB -0.915 39.896 40.800 0.018 0.000 1.069 178 D HN 1.382 nan 8.370 nan 0.000 0.430 179 G N -0.341 108.457 108.800 -0.004 0.000 2.162 179 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 179 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 179 G C 0.289 175.187 174.900 -0.004 0.000 0.976 179 G CA 0.959 46.055 45.100 -0.006 0.000 0.655 179 G HN 0.552 nan 8.290 nan 0.000 0.533 180 K N 1.173 121.573 120.400 0.001 0.000 2.182 180 K HA 0.639 4.959 4.320 -0.000 0.000 0.262 180 K C 0.451 177.044 176.600 -0.012 0.000 0.957 180 K CA -0.253 56.041 56.287 0.012 0.000 0.842 180 K CB 0.853 33.376 32.500 0.039 0.000 1.099 180 K HN 0.016 nan 8.250 nan 0.000 0.438 181 T N 2.641 117.187 114.554 -0.014 0.000 2.817 181 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 181 T C -0.398 174.261 174.700 -0.068 0.000 0.958 181 T CA -0.044 62.014 62.100 -0.070 0.000 1.157 181 T CB 0.387 69.228 68.868 -0.045 0.000 0.898 181 T HN 0.589 nan 8.240 nan 0.000 0.536 182 A N 3.637 126.356 122.820 -0.167 0.000 2.435 182 A HA 0.782 5.102 4.320 -0.000 0.000 0.304 182 A C -1.592 175.862 177.584 -0.218 0.000 1.064 182 A CA -0.865 51.115 52.037 -0.095 0.000 0.727 182 A CB 1.283 20.251 19.000 -0.054 0.000 1.284 182 A HN 0.764 nan 8.150 nan 0.000 0.415 183 Y N 0.237 120.578 120.300 0.068 0.000 2.391 183 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 183 Y C 0.355 176.293 175.900 0.065 0.000 0.965 183 Y CA -0.436 57.730 58.100 0.110 0.000 1.067 183 Y CB 2.032 40.627 38.460 0.224 0.000 1.199 183 Y HN 0.769 nan 8.280 nan 0.000 0.450 184 R N 3.288 123.913 120.500 0.209 0.000 2.294 184 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 184 R C -1.944 174.502 176.300 0.243 0.000 0.984 184 R CA -0.515 55.654 56.100 0.116 0.000 0.861 184 R CB 0.565 30.891 30.300 0.044 0.000 1.104 184 R HN 0.636 nan 8.270 nan 0.000 0.451 185 F N 4.627 124.581 119.950 0.007 0.000 2.532 185 F HA 0.327 4.854 4.527 -0.000 0.000 0.365 185 F C -1.145 174.753 175.800 0.165 0.000 1.112 185 F CA -1.164 56.905 58.000 0.116 0.000 1.082 185 F CB 0.888 40.023 39.000 0.225 0.000 1.319 185 F HN 0.496 nan 8.300 nan 0.000 0.457 186 D N 5.970 126.251 120.400 -0.199 0.000 2.256 186 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 186 D C -0.027 176.065 176.300 -0.348 0.000 1.093 186 D CA 0.301 54.228 54.000 -0.122 0.000 0.882 186 D CB 1.887 42.720 40.800 0.054 0.000 1.185 186 D HN 0.392 nan 8.370 nan 0.000 0.437 187 I N 2.359 122.856 120.570 -0.122 0.000 2.362 187 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 187 I C 0.391 176.567 176.117 0.098 0.000 0.994 187 I CA -0.628 60.606 61.300 -0.110 0.000 1.158 187 I CB 1.230 39.244 38.000 0.024 0.000 1.315 187 I HN -0.046 nan 8.210 nan 0.000 0.451 188 R N 6.057 126.580 120.500 0.039 0.000 2.247 188 R HA 0.440 4.780 4.340 -0.000 0.000 0.329 188 R C 0.852 177.241 176.300 0.147 0.000 1.014 188 R CA -0.375 55.779 56.100 0.091 0.000 0.907 188 R CB 1.190 31.479 30.300 -0.018 0.000 1.146 188 R HN 0.684 nan 8.270 nan 0.000 0.499 189 I N 0.779 121.478 120.570 0.215 0.000 2.226 189 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 189 I C 1.041 177.280 176.117 0.203 0.000 1.100 189 I CA 1.409 62.870 61.300 0.269 0.000 1.374 189 I CB 0.024 38.086 38.000 0.104 0.000 1.057 189 I HN 0.510 nan 8.210 nan 0.000 0.413 190 Q N -0.266 119.598 119.800 0.107 0.000 2.379 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.278 190 Q C -0.307 175.707 176.000 0.022 0.000 1.068 190 Q CA 0.108 55.948 55.803 0.061 0.000 0.816 190 Q CB 2.365 31.127 28.738 0.040 0.000 1.387 190 Q HN 0.310 nan 8.270 nan 0.000 0.413 191 G N 2.230 111.033 108.800 0.005 0.000 2.475 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.223 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.223 191 G C -0.811 174.069 174.900 -0.033 0.000 1.201 191 G CA -0.080 45.009 45.100 -0.018 0.000 0.962 191 G HN 0.713 nan 8.290 nan 0.000 0.586 192 E N 1.566 121.737 120.200 -0.049 0.000 2.366 192 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 192 E C 1.310 177.865 176.600 -0.075 0.000 1.015 192 E CA 0.939 57.303 56.400 -0.060 0.000 0.906 192 E CB -0.125 29.534 29.700 -0.067 0.000 0.979 192 E HN 2.336 nan 8.360 nan 0.000 0.443 193 G N 3.994 112.751 108.800 -0.072 0.000 2.160 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 193 G C 0.126 174.969 174.900 -0.095 0.000 1.008 193 G CA 0.560 45.609 45.100 -0.085 0.000 0.724 193 G HN 0.692 nan 8.290 nan 0.000 0.514 194 E N 1.136 121.288 120.200 -0.080 0.000 2.558 194 E HA 0.239 4.589 4.350 -0.000 0.000 0.255 194 E C 0.773 177.266 176.600 -0.179 0.000 0.968 194 E CA 0.463 56.813 56.400 -0.083 0.000 0.939 194 E CB 0.201 29.880 29.700 -0.036 0.000 0.921 194 E HN 0.289 nan 8.360 nan 0.000 0.477 195 T N 3.242 117.624 114.554 -0.286 0.000 2.930 195 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 195 T C -0.014 174.175 174.700 -0.851 0.000 1.045 195 T CA -0.660 61.124 62.100 -0.525 0.000 1.134 195 T CB 0.920 69.418 68.868 -0.617 0.000 0.961 195 T HN 0.255 nan 8.240 nan 0.000 0.545 196 V N 4.111 123.628 119.914 -0.661 0.000 2.521 196 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 196 V C -0.277 175.218 176.094 -0.999 0.000 1.034 196 V CA 0.044 61.947 62.300 -0.660 0.000 1.045 196 V CB -0.449 31.096 31.823 -0.464 0.000 0.974 196 V HN 0.619 nan 8.190 nan 0.000 0.480 197 F N 4.327 124.033 119.950 -0.407 0.000 2.522 197 F HA 0.721 5.248 4.527 0.000 0.000 0.324 197 F C -0.142 175.409 175.800 -0.415 0.000 1.077 197 F CA -0.925 56.849 58.000 -0.378 0.000 0.944 197 F CB 1.436 40.336 39.000 -0.165 0.000 1.175 197 F HN 0.253 nan 8.300 nan 0.000 0.468 198 F N 0.382 120.524 119.950 0.319 0.000 2.497 198 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 198 F C -0.300 175.548 175.800 0.079 0.000 1.060 198 F CA -1.034 57.100 58.000 0.224 0.000 0.989 198 F CB 1.195 40.400 39.000 0.340 0.000 1.245 198 F HN 0.260 nan 8.300 nan 0.000 0.486 199 D N 0.678 121.246 120.400 0.281 0.000 2.863 199 D HA 0.547 5.187 4.640 -0.000 0.000 0.245 199 D C -1.286 175.051 176.300 0.061 0.000 1.211 199 D CA -0.201 53.791 54.000 -0.013 0.000 0.888 199 D CB 1.108 41.922 40.800 0.023 0.000 1.483 199 D HN 0.301 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.926 119.950 -0.039 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 200 F CB 0.000 38.926 39.000 -0.124 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574