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 2dtg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFPLT AYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLQTDDT ARYYcARDPY DATA SEQUENCE GSKPMDYWGQ GTSVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 V N 3.109 123.063 119.914 0.067 0.000 2.834 2 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 2 V C 0.221 176.212 176.094 -0.172 0.000 1.066 2 V CA 0.532 62.844 62.300 0.020 0.000 1.052 2 V CB 1.362 33.431 31.823 0.409 0.000 1.021 2 V HN 0.869 nan 8.190 nan 0.000 0.480 3 Q N 2.931 122.615 119.800 -0.193 0.000 2.848 3 Q HA 0.652 4.992 4.340 -0.000 0.000 0.288 3 Q C -2.388 173.535 176.000 -0.128 0.000 0.907 3 Q CA -1.114 54.575 55.803 -0.190 0.000 0.792 3 Q CB 1.438 30.067 28.738 -0.182 0.000 1.534 3 Q HN 0.360 nan 8.270 nan 0.000 0.419 4 L N -0.689 120.504 121.223 -0.050 0.000 2.436 4 L HA 0.680 5.020 4.340 -0.000 0.000 0.268 4 L C -0.899 175.981 176.870 0.016 0.000 0.974 4 L CA -0.713 54.115 54.840 -0.021 0.000 0.826 4 L CB 1.768 43.837 42.059 0.017 0.000 1.291 4 L HN 0.652 nan 8.230 nan 0.000 0.406 5 K N 2.266 122.677 120.400 0.018 0.000 2.244 5 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 5 K C -0.847 175.799 176.600 0.077 0.000 0.951 5 K CA -0.585 55.728 56.287 0.043 0.000 0.826 5 K CB 1.524 34.037 32.500 0.022 0.000 1.108 5 K HN 0.796 nan 8.250 nan 0.000 0.433 6 E N 2.164 122.430 120.200 0.110 0.000 2.166 6 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 6 E C -1.224 175.448 176.600 0.120 0.000 0.941 6 E CA -0.812 55.691 56.400 0.172 0.000 0.784 6 E CB 1.699 31.560 29.700 0.269 0.000 1.115 6 E HN 0.408 nan 8.360 nan 0.000 0.399 7 S N 1.249 117.010 115.700 0.101 0.000 2.503 7 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 7 S C -0.089 174.518 174.600 0.012 0.000 1.087 7 S CA -0.691 57.532 58.200 0.038 0.000 1.042 7 S CB 1.924 65.131 63.200 0.012 0.000 1.043 7 S HN 0.856 nan 8.310 nan 0.000 0.489 8 G N 1.520 110.307 108.800 -0.022 0.000 2.633 8 G HA2 0.514 4.474 3.960 -0.000 0.000 0.299 8 G HA3 0.514 4.474 3.960 -0.000 0.000 0.299 8 G C -2.643 172.212 174.900 -0.074 0.000 1.501 8 G CA -0.982 44.081 45.100 -0.062 0.000 0.887 8 G HN 0.423 nan 8.290 nan 0.000 0.561 9 P HA -0.327 nan 4.420 nan 0.000 0.237 9 P C 1.837 179.099 177.300 -0.062 0.000 1.091 9 P CA 3.627 66.682 63.100 -0.074 0.000 1.015 9 P CB 0.030 31.676 31.700 -0.090 0.000 0.745 10 G N -2.072 106.686 108.800 -0.070 0.000 2.189 10 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 10 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 10 G C 0.092 174.982 174.900 -0.017 0.000 0.975 10 G CA 0.269 45.338 45.100 -0.051 0.000 0.644 10 G HN 0.632 nan 8.290 nan 0.000 0.537 11 L N 0.151 121.367 121.223 -0.011 0.000 2.969 11 L HA 0.467 4.807 4.340 -0.000 0.000 0.250 11 L C -0.678 176.195 176.870 0.005 0.000 0.953 11 L CA -0.709 54.154 54.840 0.037 0.000 1.066 11 L CB 1.417 43.531 42.059 0.091 0.000 1.497 11 L HN 0.222 nan 8.230 nan 0.000 0.512 12 V N 1.529 121.441 119.914 -0.004 0.000 2.628 12 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 12 V C 0.691 176.781 176.094 -0.008 0.000 1.045 12 V CA -0.655 61.631 62.300 -0.023 0.000 0.905 12 V CB 1.550 33.341 31.823 -0.054 0.000 0.997 12 V HN 0.791 nan 8.190 nan 0.000 0.436 13 A N 4.694 127.504 122.820 -0.017 0.000 2.440 13 A HA 0.617 4.937 4.320 -0.000 0.000 0.251 13 A C -2.278 175.299 177.584 -0.012 0.000 1.089 13 A CA -1.302 50.726 52.037 -0.015 0.000 0.779 13 A CB -0.495 18.491 19.000 -0.024 0.000 1.022 13 A HN 0.777 nan 8.150 nan 0.000 0.492 14 P HA 0.026 nan 4.420 nan 0.000 0.257 14 P C -0.122 177.173 177.300 -0.009 0.000 1.153 14 P CA 1.294 64.394 63.100 -0.000 0.000 0.762 14 P CB 0.001 31.703 31.700 0.004 0.000 0.743 15 S N 0.984 116.677 115.700 -0.011 0.000 3.783 15 S HA -0.113 4.357 4.470 -0.000 0.000 0.497 15 S C -0.185 174.401 174.600 -0.024 0.000 0.804 15 S CA 0.213 58.403 58.200 -0.017 0.000 1.361 15 S CB -1.550 61.642 63.200 -0.013 0.000 0.873 15 S HN 0.613 nan 8.310 nan 0.000 0.671 16 Q N -0.129 119.652 119.800 -0.032 0.000 2.648 16 Q HA 0.455 4.795 4.340 -0.000 0.000 0.300 16 Q C -0.178 175.790 176.000 -0.053 0.000 0.954 16 Q CA -0.744 55.036 55.803 -0.039 0.000 0.757 16 Q CB 1.658 30.373 28.738 -0.037 0.000 1.482 16 Q HN 0.375 nan 8.270 nan 0.000 0.437 17 S N 1.429 117.095 115.700 -0.056 0.000 3.455 17 S HA 0.148 4.618 4.470 -0.000 0.000 0.288 17 S C 0.085 174.628 174.600 -0.094 0.000 1.231 17 S CA -0.205 57.953 58.200 -0.069 0.000 1.031 17 S CB -0.860 62.304 63.200 -0.059 0.000 1.570 17 S HN 0.364 nan 8.310 nan 0.000 0.519 18 L N 5.025 126.178 121.223 -0.117 0.000 2.418 18 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 18 L C -0.624 176.135 176.870 -0.185 0.000 1.135 18 L CA 0.285 55.022 54.840 -0.171 0.000 0.870 18 L CB 0.557 42.480 42.059 -0.226 0.000 1.154 18 L HN 0.643 nan 8.230 nan 0.000 0.462 19 S N 7.082 122.672 115.700 -0.182 0.000 2.571 19 S HA 0.421 4.891 4.470 -0.000 0.000 0.238 19 S C -0.470 174.026 174.600 -0.174 0.000 1.153 19 S CA -0.837 57.262 58.200 -0.169 0.000 1.141 19 S CB 0.794 63.925 63.200 -0.114 0.000 1.133 19 S HN 0.629 nan 8.310 nan 0.000 0.464 20 I N 0.274 120.712 120.570 -0.219 0.000 2.750 20 I HA 0.888 5.058 4.170 -0.000 0.000 0.308 20 I C -0.538 175.548 176.117 -0.052 0.000 1.016 20 I CA -0.480 60.729 61.300 -0.152 0.000 1.098 20 I CB 2.236 40.141 38.000 -0.158 0.000 1.279 20 I HN 0.568 nan 8.210 nan 0.000 0.454 21 T N 3.709 118.298 114.554 0.058 0.000 2.893 21 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 21 T C -1.046 173.865 174.700 0.352 0.000 1.028 21 T CA -0.543 61.686 62.100 0.215 0.000 0.995 21 T CB 1.319 70.126 68.868 -0.101 0.000 1.051 21 T HN 0.881 nan 8.240 nan 0.000 0.470 22 c N 5.022 123.919 118.600 0.494 0.000 2.293 22 c HA 0.706 5.276 4.570 -0.000 0.000 0.323 22 c C 0.288 174.509 174.090 0.220 0.000 1.240 22 c CA -0.345 56.168 56.329 0.307 0.000 1.497 22 c CB -0.884 41.708 42.510 0.136 0.000 2.171 22 c HN 0.989 nan 8.230 nan 0.000 0.465 23 T N 4.716 119.354 114.554 0.140 0.000 2.738 23 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 23 T C -0.096 174.618 174.700 0.022 0.000 0.962 23 T CA -0.423 61.734 62.100 0.096 0.000 0.972 23 T CB 0.835 69.744 68.868 0.068 0.000 0.928 23 T HN 0.511 nan 8.240 nan 0.000 0.474 24 V N 2.957 122.866 119.914 -0.009 0.000 2.532 24 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 24 V C 0.188 176.131 176.094 -0.252 0.000 1.041 24 V CA -0.455 61.767 62.300 -0.129 0.000 0.926 24 V CB 1.911 33.673 31.823 -0.102 0.000 0.992 24 V HN 0.967 nan 8.190 nan 0.000 0.457 25 S N 2.295 117.786 115.700 -0.348 0.000 2.547 25 S HA 0.798 5.268 4.470 -0.000 0.000 0.281 25 S C 0.335 174.672 174.600 -0.438 0.000 1.118 25 S CA 0.519 58.515 58.200 -0.339 0.000 0.947 25 S CB 1.482 64.574 63.200 -0.179 0.000 1.053 25 S HN 1.384 nan 8.310 nan 0.000 0.482 26 G N 3.943 112.496 108.800 -0.411 0.000 3.145 26 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.195 26 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.195 26 G C -0.203 174.538 174.900 -0.265 0.000 2.278 26 G CA 0.076 44.997 45.100 -0.297 0.000 1.441 26 G HN 1.085 nan 8.290 nan 0.000 0.452 27 F N 2.509 122.347 119.950 -0.186 0.000 2.291 27 F HA 0.849 5.376 4.527 0.000 0.000 0.305 27 F C -2.265 173.404 175.800 -0.218 0.000 1.171 27 F CA -2.780 55.015 58.000 -0.342 0.000 1.090 27 F CB -0.452 38.015 39.000 -0.888 0.000 1.436 27 F HN 0.226 nan 8.300 nan 0.000 0.509 28 P HA 0.255 nan 4.420 nan 0.000 0.304 28 P C 0.117 177.620 177.300 0.339 0.000 1.360 28 P CA -0.431 62.801 63.100 0.220 0.000 0.869 28 P CB 2.106 33.913 31.700 0.178 0.000 0.988 29 L N 2.988 124.386 121.223 0.291 0.000 2.261 29 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 29 L C 2.052 179.049 176.870 0.212 0.000 1.114 29 L CA 2.074 57.078 54.840 0.274 0.000 0.777 29 L CB -1.480 40.691 42.059 0.186 0.000 0.910 29 L HN 0.382 nan 8.230 nan 0.000 0.440 30 T N -0.778 113.886 114.554 0.183 0.000 2.607 30 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 30 T C 1.394 176.189 174.700 0.158 0.000 1.049 30 T CA 1.497 63.686 62.100 0.147 0.000 1.162 30 T CB -0.458 68.481 68.868 0.118 0.000 0.863 30 T HN 0.423 nan 8.240 nan 0.000 0.424 31 A N 0.122 123.049 122.820 0.178 0.000 2.684 31 A HA 0.558 4.878 4.320 -0.000 0.000 0.288 31 A C -0.557 176.938 177.584 -0.148 0.000 1.337 31 A CA -0.449 51.621 52.037 0.054 0.000 0.946 31 A CB -0.361 18.647 19.000 0.013 0.000 1.093 31 A HN 0.486 nan 8.150 nan 0.000 0.543 32 Y N -2.011 118.225 120.300 -0.107 0.000 2.562 32 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 32 Y C 0.545 176.402 175.900 -0.072 0.000 1.045 32 Y CA -0.735 57.202 58.100 -0.271 0.000 1.028 32 Y CB 1.881 39.998 38.460 -0.572 0.000 1.297 32 Y HN 0.186 nan 8.280 nan 0.000 0.463 33 G N 0.805 109.635 108.800 0.051 0.000 2.416 33 G HA2 0.582 4.542 3.960 -0.000 0.000 0.329 33 G HA3 0.582 4.542 3.960 -0.000 0.000 0.329 33 G C -1.856 172.969 174.900 -0.125 0.000 1.173 33 G CA -0.667 44.436 45.100 0.005 0.000 0.929 33 G HN 0.443 nan 8.290 nan 0.000 0.475 34 V N 2.790 122.623 119.914 -0.135 0.000 2.495 34 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 34 V C -0.356 175.565 176.094 -0.287 0.000 1.031 34 V CA -0.993 61.177 62.300 -0.217 0.000 0.871 34 V CB 1.614 33.321 31.823 -0.193 0.000 0.988 34 V HN 0.754 nan 8.190 nan 0.000 0.432 35 N N 2.941 121.428 118.700 -0.354 0.000 2.530 35 N HA 0.537 5.277 4.740 -0.000 0.000 0.283 35 N C -1.492 173.753 175.510 -0.440 0.000 1.238 35 N CA -0.387 52.525 53.050 -0.230 0.000 0.971 35 N CB 1.987 40.428 38.487 -0.077 0.000 1.195 35 N HN 0.592 nan 8.380 nan 0.000 0.583 36 W N 0.277 121.562 121.300 -0.026 0.000 2.968 36 W HA 0.463 5.123 4.660 -0.000 0.000 0.337 36 W C -1.111 175.407 176.519 -0.001 0.000 1.060 36 W CA -0.587 56.753 57.345 -0.009 0.000 1.240 36 W CB 1.318 30.763 29.460 -0.026 0.000 1.370 36 W HN -0.038 nan 8.180 nan 0.000 0.459 37 V N 4.002 124.134 119.914 0.364 0.000 2.735 37 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 37 V C 0.148 176.404 176.094 0.271 0.000 1.061 37 V CA -1.151 61.339 62.300 0.317 0.000 0.913 37 V CB 1.923 33.978 31.823 0.387 0.000 1.005 37 V HN 0.531 nan 8.190 nan 0.000 0.428 38 R N 1.776 122.318 120.500 0.070 0.000 2.719 38 R HA 0.728 5.068 4.340 -0.000 0.000 0.233 38 R C -0.703 175.595 176.300 -0.003 0.000 1.257 38 R CA -0.754 55.209 56.100 -0.229 0.000 1.109 38 R CB 0.924 30.962 30.300 -0.437 0.000 1.447 38 R HN 0.705 nan 8.270 nan 0.000 0.537 39 Q N 0.884 120.627 119.800 -0.095 0.000 3.342 39 Q HA 0.133 4.473 4.340 -0.000 0.000 0.186 39 Q C -2.732 173.267 176.000 -0.001 0.000 0.790 39 Q CA -1.112 54.711 55.803 0.034 0.000 1.117 39 Q CB 1.281 30.132 28.738 0.187 0.000 1.585 39 Q HN 0.286 nan 8.270 nan 0.000 0.546 40 P HA 0.100 nan 4.420 nan 0.000 0.268 40 P C -2.460 174.858 177.300 0.031 0.000 1.204 40 P CA -0.717 62.390 63.100 0.011 0.000 0.768 40 P CB -0.158 31.553 31.700 0.019 0.000 0.842 41 P HA -0.134 nan 4.420 nan 0.000 0.261 41 P C 0.613 177.938 177.300 0.042 0.000 1.158 41 P CA 1.286 64.410 63.100 0.040 0.000 0.758 41 P CB -0.247 31.479 31.700 0.043 0.000 0.763 42 G N 1.734 110.559 108.800 0.042 0.000 2.354 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.278 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.278 42 G C -0.294 174.627 174.900 0.036 0.000 0.953 42 G CA 0.542 45.664 45.100 0.037 0.000 1.346 42 G HN 0.815 nan 8.290 nan 0.000 0.467 43 K N -0.903 119.519 120.400 0.038 0.000 2.712 43 K HA 0.502 4.822 4.320 -0.000 0.000 0.274 43 K C 0.648 177.275 176.600 0.045 0.000 1.025 43 K CA -0.166 56.144 56.287 0.038 0.000 0.904 43 K CB 0.639 33.161 32.500 0.037 0.000 1.392 43 K HN 0.974 nan 8.250 nan 0.000 0.392 44 G N 2.665 111.490 108.800 0.043 0.000 2.690 44 G HA2 0.207 4.167 3.960 -0.000 0.000 0.239 44 G HA3 0.207 4.167 3.960 -0.000 0.000 0.239 44 G C 0.224 175.169 174.900 0.075 0.000 1.233 44 G CA -0.546 44.583 45.100 0.049 0.000 0.847 44 G HN 0.375 nan 8.290 nan 0.000 0.588 45 L N -0.559 120.722 121.223 0.096 0.000 2.468 45 L HA 0.475 4.815 4.340 -0.000 0.000 0.253 45 L C 0.442 177.403 176.870 0.150 0.000 1.237 45 L CA 0.066 55.000 54.840 0.155 0.000 0.823 45 L CB -0.217 41.974 42.059 0.221 0.000 1.124 45 L HN 0.875 nan 8.230 nan 0.000 0.504 46 E N -0.710 119.598 120.200 0.180 0.000 2.428 46 E HA 0.190 4.540 4.350 -0.000 0.000 0.307 46 E C -1.255 175.491 176.600 0.243 0.000 0.902 46 E CA -0.776 55.734 56.400 0.183 0.000 0.799 46 E CB 0.495 30.264 29.700 0.116 0.000 1.351 46 E HN 0.497 nan 8.360 nan 0.000 0.392 47 W N 4.922 126.277 121.300 0.092 0.000 2.317 47 W HA 0.063 4.723 4.660 -0.000 0.000 0.350 47 W C -0.282 176.303 176.519 0.110 0.000 1.258 47 W CA 0.508 57.909 57.345 0.092 0.000 1.336 47 W CB 0.517 30.014 29.460 0.063 0.000 1.201 47 W HN 0.778 nan 8.180 nan 0.000 0.599 48 L N 2.211 122.984 121.223 -0.750 0.000 2.658 48 L HA 0.503 4.843 4.340 -0.000 0.000 0.201 48 L C 0.961 177.117 176.870 -1.191 0.000 1.050 48 L CA 0.483 54.943 54.840 -0.635 0.000 0.893 48 L CB -0.208 41.728 42.059 -0.205 0.000 1.503 48 L HN 0.584 nan 8.230 nan 0.000 0.485 49 G N 0.105 108.025 108.800 -1.467 0.000 2.411 49 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 49 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 49 G C -1.832 172.933 174.900 -0.226 0.000 1.542 49 G CA -0.382 44.109 45.100 -1.016 0.000 0.814 49 G HN -0.122 nan 8.290 nan 0.000 0.557 50 M N 0.715 120.374 119.600 0.098 0.000 2.691 50 M HA 0.872 5.352 4.480 -0.000 0.000 0.293 50 M C -1.735 174.530 176.300 -0.058 0.000 1.259 50 M CA -1.293 54.063 55.300 0.093 0.000 0.827 50 M CB 2.536 35.197 32.600 0.101 0.000 1.753 50 M HN 0.692 nan 8.290 nan 0.000 0.465 51 I N 2.133 122.646 120.570 -0.096 0.000 2.531 51 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 51 I C -1.493 174.619 176.117 -0.009 0.000 1.083 51 I CA -0.412 60.879 61.300 -0.015 0.000 1.071 51 I CB 1.020 39.031 38.000 0.019 0.000 1.210 51 I HN 0.824 nan 8.210 nan 0.000 0.450 52 W N 4.767 126.028 121.300 -0.064 0.000 1.722 52 W HA 0.326 4.986 4.660 0.000 0.000 0.351 52 W C 1.818 178.361 176.519 0.041 0.000 1.496 52 W CA 0.942 58.236 57.345 -0.085 0.000 1.625 52 W CB -0.117 29.193 29.460 -0.250 0.000 1.398 52 W HN 0.583 nan 8.180 nan 0.000 0.727 53 G N 0.021 109.090 108.800 0.449 0.000 2.408 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 53 G C 0.500 175.519 174.900 0.197 0.000 1.150 53 G CA 1.086 46.375 45.100 0.315 0.000 0.776 53 G HN 0.543 nan 8.290 nan 0.000 0.542 54 D N -0.349 120.153 120.400 0.170 0.000 2.870 54 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 54 D C 1.590 177.929 176.300 0.066 0.000 1.234 54 D CA -0.049 53.999 54.000 0.079 0.000 0.844 54 D CB -0.485 40.323 40.800 0.013 0.000 1.051 54 D HN 0.308 nan 8.370 nan 0.000 0.469 55 G N 0.325 109.181 108.800 0.093 0.000 2.249 55 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.269 55 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.269 55 G C 0.537 175.485 174.900 0.079 0.000 0.979 55 G CA 0.279 45.422 45.100 0.071 0.000 0.644 55 G HN 0.556 nan 8.290 nan 0.000 0.546 56 N N 0.804 119.555 118.700 0.086 0.000 2.407 56 N HA 0.347 5.087 4.740 -0.000 0.000 0.250 56 N C 0.144 175.768 175.510 0.191 0.000 1.236 56 N CA 1.471 54.563 53.050 0.070 0.000 0.879 56 N CB 0.865 39.287 38.487 -0.108 0.000 1.088 56 N HN 0.427 nan 8.380 nan 0.000 0.450 57 T N 1.030 115.654 114.554 0.115 0.000 2.881 57 T HA 0.332 4.682 4.350 -0.000 0.000 0.290 57 T C -1.616 173.094 174.700 0.017 0.000 1.000 57 T CA -0.872 61.233 62.100 0.008 0.000 0.978 57 T CB 0.731 69.478 68.868 -0.202 0.000 0.997 57 T HN 0.221 nan 8.240 nan 0.000 0.443 58 D N 3.739 124.167 120.400 0.047 0.000 2.425 58 D HA 0.398 5.038 4.640 -0.000 0.000 0.240 58 D C -0.856 175.503 176.300 0.099 0.000 1.080 58 D CA 0.004 54.135 54.000 0.218 0.000 0.836 58 D CB 0.931 41.994 40.800 0.438 0.000 1.125 58 D HN 0.509 nan 8.370 nan 0.000 0.525 59 Y N 0.527 120.908 120.300 0.136 0.000 2.488 59 Y HA 0.235 4.785 4.550 -0.000 0.000 0.325 59 Y C 1.078 176.909 175.900 -0.114 0.000 1.204 59 Y CA -1.180 56.847 58.100 -0.121 0.000 1.229 59 Y CB 0.849 39.263 38.460 -0.076 0.000 1.274 59 Y HN 0.172 nan 8.280 nan 0.000 0.493 60 N N 0.424 118.995 118.700 -0.215 0.000 2.427 60 N HA -0.037 4.703 4.740 -0.000 0.000 0.269 60 N C 0.503 176.093 175.510 0.132 0.000 1.235 60 N CA 0.599 53.659 53.050 0.017 0.000 0.934 60 N CB 0.767 39.198 38.487 -0.094 0.000 1.121 60 N HN 0.644 nan 8.380 nan 0.000 0.480 61 S N 3.144 118.972 115.700 0.212 0.000 2.413 61 S HA -0.291 4.179 4.470 -0.000 0.000 0.237 61 S C 1.820 176.475 174.600 0.091 0.000 1.044 61 S CA 1.559 59.846 58.200 0.145 0.000 1.024 61 S CB -0.518 62.770 63.200 0.146 0.000 0.829 61 S HN 0.794 nan 8.310 nan 0.000 0.475 62 A N 1.502 124.377 122.820 0.092 0.000 1.877 62 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 62 A C 1.180 178.782 177.584 0.030 0.000 1.186 62 A CA 0.854 52.928 52.037 0.060 0.000 0.620 62 A CB -0.605 18.435 19.000 0.067 0.000 0.822 62 A HN 0.475 nan 8.150 nan 0.000 0.443 63 L N 1.093 122.326 121.223 0.016 0.000 2.505 63 L HA 0.059 4.399 4.340 -0.000 0.000 0.279 63 L C 0.344 177.184 176.870 -0.050 0.000 1.211 63 L CA -0.364 54.464 54.840 -0.020 0.000 1.059 63 L CB -0.266 41.771 42.059 -0.037 0.000 1.340 63 L HN 0.199 nan 8.230 nan 0.000 0.447 64 K N 2.161 122.539 120.400 -0.037 0.000 2.191 64 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 64 K C 0.870 177.418 176.600 -0.088 0.000 1.084 64 K CA 0.358 56.617 56.287 -0.047 0.000 1.270 64 K CB -0.922 31.561 32.500 -0.029 0.000 1.067 64 K HN 0.508 nan 8.250 nan 0.000 0.232 65 S N 0.908 116.520 115.700 -0.146 0.000 3.477 65 S HA -0.221 4.249 4.470 -0.000 0.000 0.371 65 S C 0.859 175.343 174.600 -0.194 0.000 0.965 65 S CA 1.029 59.087 58.200 -0.236 0.000 1.239 65 S CB -0.626 62.459 63.200 -0.192 0.000 0.918 65 S HN 0.713 nan 8.310 nan 0.000 0.498 66 R N -0.494 119.906 120.500 -0.167 0.000 2.206 66 R HA 0.251 4.591 4.340 -0.000 0.000 0.198 66 R C 1.155 177.367 176.300 -0.145 0.000 0.986 66 R CA 0.285 56.312 56.100 -0.122 0.000 1.029 66 R CB 0.130 30.384 30.300 -0.077 0.000 0.966 66 R HN 0.437 nan 8.270 nan 0.000 0.487 67 L N -0.065 121.038 121.223 -0.200 0.000 2.482 67 L HA 0.176 4.516 4.340 -0.000 0.000 0.242 67 L C 0.533 177.280 176.870 -0.205 0.000 1.210 67 L CA -0.007 54.735 54.840 -0.163 0.000 0.819 67 L CB 0.707 42.734 42.059 -0.053 0.000 1.203 67 L HN -0.047 nan 8.230 nan 0.000 0.495 68 S N 0.554 116.282 115.700 0.046 0.000 2.930 68 S HA 0.286 4.756 4.470 -0.000 0.000 0.138 68 S C -0.737 174.001 174.600 0.229 0.000 0.769 68 S CA -0.569 57.719 58.200 0.147 0.000 0.888 68 S CB -0.218 62.991 63.200 0.015 0.000 1.618 68 S HN 0.394 nan 8.310 nan 0.000 0.551 69 I N 3.449 124.249 120.570 0.382 0.000 2.533 69 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 69 I C 0.354 176.563 176.117 0.154 0.000 1.109 69 I CA 0.508 61.926 61.300 0.196 0.000 1.412 69 I CB 1.052 39.133 38.000 0.135 0.000 1.396 69 I HN 0.455 nan 8.210 nan 0.000 0.543 70 S N 6.159 121.932 115.700 0.121 0.000 2.538 70 S HA 0.505 4.975 4.470 -0.000 0.000 0.288 70 S C -0.547 173.889 174.600 -0.272 0.000 1.108 70 S CA -1.080 57.098 58.200 -0.036 0.000 0.971 70 S CB 2.352 65.540 63.200 -0.020 0.000 1.041 70 S HN 0.540 nan 8.310 nan 0.000 0.483 71 K N 0.593 120.833 120.400 -0.268 0.000 2.210 71 K HA 0.432 4.752 4.320 -0.000 0.000 0.236 71 K C -1.398 174.925 176.600 -0.462 0.000 1.016 71 K CA -0.527 55.580 56.287 -0.300 0.000 0.913 71 K CB 0.857 33.303 32.500 -0.090 0.000 1.141 71 K HN 0.677 nan 8.250 nan 0.000 0.462 72 D N 1.198 121.417 120.400 -0.302 0.000 2.752 72 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 72 D C 0.344 176.635 176.300 -0.015 0.000 1.295 72 D CA -0.269 53.636 54.000 -0.159 0.000 0.846 72 D CB 0.120 40.853 40.800 -0.112 0.000 1.454 72 D HN 0.731 nan 8.370 nan 0.000 0.535 73 N N 1.124 119.824 118.700 0.001 0.000 2.100 73 N HA -0.363 4.377 4.740 -0.000 0.000 0.199 73 N C 1.626 177.163 175.510 0.047 0.000 1.017 73 N CA 2.540 55.612 53.050 0.036 0.000 0.890 73 N CB -1.074 37.435 38.487 0.038 0.000 1.080 73 N HN 0.406 nan 8.380 nan 0.000 0.525 74 S N 1.956 117.683 115.700 0.045 0.000 2.392 74 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 74 S C 1.562 176.196 174.600 0.056 0.000 1.041 74 S CA 1.299 59.528 58.200 0.048 0.000 1.100 74 S CB -0.466 62.763 63.200 0.049 0.000 1.029 74 S HN 0.285 nan 8.310 nan 0.000 0.424 75 K N 2.303 122.751 120.400 0.081 0.000 2.574 75 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 75 K C 1.224 177.880 176.600 0.095 0.000 1.035 75 K CA 0.853 57.199 56.287 0.098 0.000 0.982 75 K CB -1.015 31.579 32.500 0.157 0.000 0.795 75 K HN 0.833 nan 8.250 nan 0.000 0.491 76 S N 0.494 116.239 115.700 0.075 0.000 3.477 76 S HA -0.264 4.206 4.470 -0.000 0.000 0.357 76 S C -0.368 174.287 174.600 0.093 0.000 1.083 76 S CA 1.227 59.464 58.200 0.061 0.000 1.042 76 S CB -2.069 61.140 63.200 0.014 0.000 0.911 76 S HN 0.613 nan 8.310 nan 0.000 0.490 77 Q N -0.362 119.535 119.800 0.162 0.000 2.353 77 Q HA 0.828 5.168 4.340 -0.000 0.000 0.268 77 Q C -0.788 175.361 176.000 0.248 0.000 1.045 77 Q CA -1.162 54.810 55.803 0.281 0.000 0.811 77 Q CB 2.304 31.298 28.738 0.428 0.000 1.305 77 Q HN 0.210 nan 8.270 nan 0.000 0.447 78 V N 3.894 123.973 119.914 0.276 0.000 2.483 78 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 78 V C -0.460 176.034 176.094 0.668 0.000 1.035 78 V CA -0.428 61.998 62.300 0.209 0.000 0.896 78 V CB 0.512 32.434 31.823 0.165 0.000 0.986 78 V HN 0.731 nan 8.190 nan 0.000 0.447 79 F N 3.911 124.047 119.950 0.310 0.000 2.476 79 F HA 0.743 5.270 4.527 -0.000 0.000 0.358 79 F C 0.056 175.957 175.800 0.167 0.000 1.091 79 F CA -0.962 57.182 58.000 0.241 0.000 1.131 79 F CB 0.948 40.012 39.000 0.106 0.000 1.653 79 F HN 0.331 nan 8.300 nan 0.000 0.518 80 L N 0.616 121.908 121.223 0.115 0.000 2.786 80 L HA 0.647 4.987 4.340 -0.000 0.000 0.259 80 L C -1.923 174.856 176.870 -0.152 0.000 1.099 80 L CA -0.811 53.860 54.840 -0.283 0.000 0.995 80 L CB 1.873 43.392 42.059 -0.899 0.000 1.580 80 L HN 0.594 nan 8.230 nan 0.000 0.373 81 K N 0.668 120.933 120.400 -0.226 0.000 2.768 81 K HA 0.553 4.873 4.320 -0.000 0.000 0.288 81 K C -2.152 174.359 176.600 -0.148 0.000 1.128 81 K CA -0.068 56.131 56.287 -0.148 0.000 0.987 81 K CB 0.359 32.819 32.500 -0.068 0.000 1.377 81 K HN 0.676 nan 8.250 nan 0.000 0.409 82 M N 3.132 122.646 119.600 -0.142 0.000 2.433 82 M HA 0.551 5.031 4.480 -0.000 0.000 0.290 82 M C -1.573 174.673 176.300 -0.091 0.000 1.173 82 M CA -0.260 54.973 55.300 -0.111 0.000 0.905 82 M CB 2.065 34.598 32.600 -0.112 0.000 1.692 82 M HN 0.649 nan 8.290 nan 0.000 0.462 83 N N 0.787 119.444 118.700 -0.070 0.000 2.335 83 N HA 0.602 5.342 4.740 -0.000 0.000 0.304 83 N C -1.020 174.464 175.510 -0.042 0.000 1.135 83 N CA -0.604 52.412 53.050 -0.057 0.000 0.817 83 N CB 1.725 40.179 38.487 -0.055 0.000 1.294 83 N HN 0.789 nan 8.380 nan 0.000 0.497 84 S N -0.067 115.612 115.700 -0.036 0.000 3.405 84 S HA -0.173 4.297 4.470 -0.000 0.000 0.373 84 S C 0.077 174.667 174.600 -0.017 0.000 0.939 84 S CA 0.062 58.247 58.200 -0.025 0.000 1.295 84 S CB -1.683 61.505 63.200 -0.021 0.000 0.919 84 S HN 0.389 nan 8.310 nan 0.000 0.535 85 L N 0.702 121.914 121.223 -0.018 0.000 2.456 85 L HA 0.650 4.990 4.340 -0.000 0.000 0.246 85 L C 0.957 177.833 176.870 0.010 0.000 1.238 85 L CA 0.466 55.305 54.840 -0.001 0.000 0.826 85 L CB -0.353 41.701 42.059 -0.009 0.000 1.150 85 L HN 0.914 nan 8.230 nan 0.000 0.514 86 Q N -1.048 118.769 119.800 0.027 0.000 2.960 86 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 86 Q C 0.342 176.369 176.000 0.044 0.000 0.959 86 Q CA 0.647 56.468 55.803 0.030 0.000 1.181 86 Q CB 0.853 29.604 28.738 0.021 0.000 1.778 86 Q HN 0.941 nan 8.270 nan 0.000 0.567 87 T N 1.078 115.662 114.554 0.051 0.000 12.246 87 T HA -0.399 3.951 4.350 -0.000 0.000 0.410 87 T C 0.734 175.471 174.700 0.063 0.000 1.451 87 T CA 2.679 64.813 62.100 0.058 0.000 2.343 87 T CB -2.044 66.853 68.868 0.048 0.000 2.798 87 T HN 0.906 nan 8.240 nan 0.000 0.792 88 D N 2.278 122.710 120.400 0.053 0.000 2.387 88 D HA 0.147 4.787 4.640 -0.000 0.000 0.257 88 D C 0.952 177.291 176.300 0.065 0.000 1.198 88 D CA 0.802 54.833 54.000 0.051 0.000 0.945 88 D CB -0.246 40.578 40.800 0.040 0.000 0.907 88 D HN 0.630 nan 8.370 nan 0.000 0.518 89 D N -0.504 119.952 120.400 0.093 0.000 2.469 89 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 89 D C 0.310 176.752 176.300 0.238 0.000 1.087 89 D CA 0.494 54.590 54.000 0.160 0.000 0.876 89 D CB -0.022 40.858 40.800 0.134 0.000 1.160 89 D HN 0.289 nan 8.370 nan 0.000 0.497 90 T N 0.577 115.225 114.554 0.158 0.000 2.831 90 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 90 T C 0.214 175.002 174.700 0.148 0.000 0.981 90 T CA -0.262 61.935 62.100 0.161 0.000 1.174 90 T CB 1.118 70.047 68.868 0.101 0.000 0.929 90 T HN 0.172 nan 8.240 nan 0.000 0.532 91 A N 2.770 125.715 122.820 0.208 0.000 2.438 91 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 91 A C -0.797 176.838 177.584 0.085 0.000 1.101 91 A CA -1.259 50.805 52.037 0.045 0.000 0.621 91 A CB 0.874 19.765 19.000 -0.182 0.000 1.350 91 A HN 0.902 nan 8.150 nan 0.000 0.496 92 R N -0.050 120.419 120.500 -0.053 0.000 2.265 92 R HA 0.567 4.907 4.340 -0.000 0.000 0.319 92 R C -1.842 174.355 176.300 -0.170 0.000 1.006 92 R CA -0.113 55.914 56.100 -0.122 0.000 0.880 92 R CB 0.339 30.466 30.300 -0.288 0.000 1.077 92 R HN 0.580 nan 8.270 nan 0.000 0.454 93 Y N 4.737 124.966 120.300 -0.119 0.000 2.717 93 Y HA 0.229 4.779 4.550 -0.000 0.000 0.329 93 Y C -0.824 175.181 175.900 0.175 0.000 1.017 93 Y CA -0.528 57.617 58.100 0.074 0.000 1.275 93 Y CB 0.540 39.044 38.460 0.073 0.000 1.109 93 Y HN 0.496 nan 8.280 nan 0.000 0.511 94 Y N 1.330 121.865 120.300 0.392 0.000 2.377 94 Y HA 0.211 4.761 4.550 -0.000 0.000 0.330 94 Y C 0.616 176.651 175.900 0.225 0.000 1.108 94 Y CA -0.609 57.707 58.100 0.359 0.000 1.308 94 Y CB 0.706 39.461 38.460 0.491 0.000 1.216 94 Y HN 0.556 nan 8.280 nan 0.000 0.518 95 c N 4.812 123.515 118.600 0.172 0.000 2.239 95 c HA 0.919 5.489 4.570 -0.000 0.000 0.325 95 c C 0.010 173.935 174.090 -0.276 0.000 1.231 95 c CA -0.381 55.672 56.329 -0.460 0.000 1.652 95 c CB -1.929 40.199 42.510 -0.636 0.000 2.284 95 c HN 0.887 nan 8.230 nan 0.000 0.499 96 A N 5.656 128.201 122.820 -0.459 0.000 2.435 96 A HA 0.992 5.312 4.320 -0.000 0.000 0.296 96 A C -0.597 176.730 177.584 -0.429 0.000 1.147 96 A CA -0.930 50.804 52.037 -0.504 0.000 0.775 96 A CB 1.305 19.540 19.000 -1.275 0.000 1.340 96 A HN 1.058 nan 8.150 nan 0.000 0.427 97 R N 0.521 120.847 120.500 -0.290 0.000 2.778 97 R HA 0.699 5.039 4.340 -0.000 0.000 0.277 97 R C -1.450 174.708 176.300 -0.237 0.000 0.977 97 R CA -0.376 55.588 56.100 -0.226 0.000 0.950 97 R CB 1.650 31.858 30.300 -0.154 0.000 1.165 97 R HN 0.697 nan 8.270 nan 0.000 0.474 98 D N 2.613 122.876 120.400 -0.228 0.000 2.788 98 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 98 D C -2.718 173.444 176.300 -0.230 0.000 1.236 98 D CA -1.919 51.958 54.000 -0.205 0.000 0.898 98 D CB 2.735 43.404 40.800 -0.218 0.000 1.401 98 D HN 0.438 nan 8.370 nan 0.000 0.549 99 P HA 0.161 nan 4.420 nan 0.000 0.273 99 P C 0.314 177.363 177.300 -0.418 0.000 1.531 99 P CA -0.569 62.199 63.100 -0.555 0.000 1.027 99 P CB -0.625 30.830 31.700 -0.407 0.000 1.387 100 Y N 1.112 121.235 120.300 -0.294 0.000 2.736 100 Y HA -0.012 4.538 4.550 0.000 0.000 0.298 100 Y C 1.872 177.703 175.900 -0.115 0.000 1.156 100 Y CA 0.330 58.318 58.100 -0.188 0.000 1.384 100 Y CB -1.345 37.041 38.460 -0.123 0.000 0.976 100 Y HN 0.239 nan 8.280 nan 0.000 0.556 101 G N 0.119 108.781 108.800 -0.230 0.000 2.662 101 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 101 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 101 G C 1.664 176.510 174.900 -0.089 0.000 1.310 101 G CA 0.959 45.967 45.100 -0.154 0.000 0.849 101 G HN 0.400 nan 8.290 nan 0.000 0.568 102 S N -0.788 114.844 115.700 -0.114 0.000 2.527 102 S HA 0.294 4.764 4.470 -0.000 0.000 0.227 102 S C 0.882 175.439 174.600 -0.071 0.000 1.059 102 S CA 0.111 58.266 58.200 -0.075 0.000 0.919 102 S CB 0.057 63.215 63.200 -0.069 0.000 0.805 102 S HN 0.273 nan 8.310 nan 0.000 0.500 103 K N 1.271 121.613 120.400 -0.097 0.000 2.166 103 K HA 0.521 4.841 4.320 -0.000 0.000 0.245 103 K C -2.676 173.872 176.600 -0.086 0.000 0.967 103 K CA -2.229 54.010 56.287 -0.080 0.000 0.863 103 K CB 1.384 33.835 32.500 -0.082 0.000 1.107 103 K HN 0.041 nan 8.250 nan 0.000 0.436 104 P HA 0.184 nan 4.420 nan 0.000 0.323 104 P C -0.459 176.800 177.300 -0.068 0.000 1.309 104 P CA -0.555 62.505 63.100 -0.067 0.000 0.739 104 P CB 0.391 32.072 31.700 -0.033 0.000 1.454 105 M N 1.280 120.838 119.600 -0.071 0.000 2.327 105 M HA -0.042 4.438 4.480 -0.000 0.000 0.353 105 M C 0.600 176.943 176.300 0.071 0.000 1.539 105 M CA 0.876 56.112 55.300 -0.106 0.000 1.039 105 M CB -0.090 32.363 32.600 -0.244 0.000 1.967 105 M HN 0.350 nan 8.290 nan 0.000 0.459 106 D N 2.178 122.611 120.400 0.055 0.000 3.194 106 D HA -0.033 4.607 4.640 -0.000 0.000 0.290 106 D C -0.009 176.559 176.300 0.446 0.000 1.280 106 D CA 0.568 54.687 54.000 0.198 0.000 1.058 106 D CB -0.206 40.602 40.800 0.013 0.000 1.241 106 D HN 0.550 nan 8.370 nan 0.000 0.421 107 Y N 0.586 120.964 120.300 0.130 0.000 2.585 107 Y HA 0.215 4.765 4.550 -0.000 0.000 0.354 107 Y C -0.063 175.927 175.900 0.150 0.000 1.024 107 Y CA -1.172 57.028 58.100 0.167 0.000 1.321 107 Y CB 0.271 38.831 38.460 0.166 0.000 1.151 107 Y HN -0.077 nan 8.280 nan 0.000 0.525 108 W N 1.735 123.110 121.300 0.124 0.000 2.353 108 W HA 0.546 5.206 4.660 0.000 0.000 0.377 108 W C 0.589 177.143 176.519 0.059 0.000 1.375 108 W CA -0.211 57.167 57.345 0.054 0.000 1.503 108 W CB 0.410 29.852 29.460 -0.031 0.000 1.345 108 W HN 0.418 nan 8.180 nan 0.000 0.683 109 G N -0.731 108.308 108.800 0.399 0.000 2.705 109 G HA2 0.348 4.308 3.960 -0.000 0.000 0.299 109 G HA3 0.348 4.308 3.960 -0.000 0.000 0.299 109 G C 0.022 175.138 174.900 0.360 0.000 1.315 109 G CA -0.523 44.749 45.100 0.287 0.000 1.045 109 G HN 0.541 nan 8.290 nan 0.000 0.517 110 Q N -1.013 118.938 119.800 0.252 0.000 2.137 110 Q HA 0.377 4.717 4.340 -0.000 0.000 0.198 110 Q C 1.053 177.225 176.000 0.288 0.000 0.960 110 Q CA 0.559 56.500 55.803 0.230 0.000 0.847 110 Q CB 0.055 28.861 28.738 0.114 0.000 0.915 110 Q HN 1.364 nan 8.270 nan 0.000 0.448 111 G N 0.369 109.268 108.800 0.165 0.000 3.233 111 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 111 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 111 G C -0.720 174.110 174.900 -0.115 0.000 1.153 111 G CA -0.451 44.536 45.100 -0.189 0.000 0.853 111 G HN 0.060 nan 8.290 nan 0.000 0.582 112 T N 1.651 116.181 114.554 -0.040 0.000 2.845 112 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 112 T C 0.691 175.391 174.700 -0.001 0.000 0.980 112 T CA 0.270 62.372 62.100 0.004 0.000 1.071 112 T CB 1.510 70.409 68.868 0.051 0.000 0.941 112 T HN 0.844 nan 8.240 nan 0.000 0.487 113 S N 2.805 118.494 115.700 -0.018 0.000 2.415 113 S HA 0.417 4.887 4.470 -0.000 0.000 0.313 113 S C -0.176 174.425 174.600 0.002 0.000 1.067 113 S CA -0.566 57.629 58.200 -0.008 0.000 1.099 113 S CB 0.113 63.286 63.200 -0.046 0.000 0.991 113 S HN 0.525 nan 8.310 nan 0.000 0.491 114 V N 5.552 125.501 119.914 0.059 0.000 2.539 114 V HA 0.710 4.830 4.120 -0.000 0.000 0.292 114 V C -0.296 175.828 176.094 0.049 0.000 1.045 114 V CA -0.055 62.248 62.300 0.006 0.000 0.945 114 V CB 1.930 33.680 31.823 -0.121 0.000 0.993 114 V HN 0.939 nan 8.190 nan 0.000 0.464 115 T N 3.665 118.239 114.554 0.034 0.000 3.011 115 T HA 0.392 4.742 4.350 -0.000 0.000 0.303 115 T C -0.811 173.946 174.700 0.094 0.000 0.997 115 T CA -0.472 61.672 62.100 0.072 0.000 1.007 115 T CB 1.375 70.279 68.868 0.061 0.000 1.017 115 T HN 0.532 nan 8.240 nan 0.000 0.443 116 V N 3.341 123.310 119.914 0.091 0.000 2.364 116 V HA 0.819 4.939 4.120 -0.000 0.000 0.272 116 V C -0.292 175.861 176.094 0.099 0.000 1.036 116 V CA 0.454 62.798 62.300 0.074 0.000 0.880 116 V CB 0.563 32.416 31.823 0.050 0.000 0.991 116 V HN 1.242 nan 8.190 nan 0.000 0.460 117 S N 3.935 119.687 115.700 0.086 0.000 2.611 117 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 117 S C 0.470 175.067 174.600 -0.006 0.000 1.131 117 S CA 0.185 58.426 58.200 0.069 0.000 0.826 117 S CB 1.494 64.794 63.200 0.167 0.000 1.095 117 S HN 0.621 nan 8.310 nan 0.000 0.461 118 S N 1.343 117.018 115.700 -0.043 0.000 2.388 118 S HA 0.348 4.819 4.470 -0.000 0.000 0.223 118 S C 1.210 175.714 174.600 -0.161 0.000 1.034 118 S CA 0.565 58.718 58.200 -0.078 0.000 0.963 118 S CB -0.788 62.376 63.200 -0.060 0.000 0.827 118 S HN 1.396 nan 8.310 nan 0.000 0.481 119 A N 2.602 125.275 122.820 -0.245 0.000 2.608 119 A HA 0.008 4.328 4.320 -0.000 0.000 0.246 119 A C 0.365 177.623 177.584 -0.543 0.000 0.998 119 A CA 0.260 52.028 52.037 -0.448 0.000 0.796 119 A CB -0.227 18.352 19.000 -0.703 0.000 0.895 119 A HN 0.256 nan 8.150 nan 0.000 0.508 120 K N 2.153 122.337 120.400 -0.360 0.000 2.382 120 K HA 0.245 4.565 4.320 -0.000 0.000 0.275 120 K C 0.523 176.969 176.600 -0.257 0.000 1.009 120 K CA 0.714 56.857 56.287 -0.240 0.000 0.970 120 K CB 0.496 32.921 32.500 -0.126 0.000 0.934 120 K HN 0.686 nan 8.250 nan 0.000 0.479 121 T N 3.130 117.632 114.554 -0.087 0.000 2.901 121 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 121 T C -0.825 173.960 174.700 0.141 0.000 1.012 121 T CA -0.130 62.042 62.100 0.119 0.000 1.135 121 T CB -0.162 68.805 68.868 0.166 0.000 0.936 121 T HN 0.691 nan 8.240 nan 0.000 0.539 122 T N 5.206 119.898 114.554 0.230 0.000 2.921 122 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 122 T C -2.986 171.776 174.700 0.104 0.000 1.013 122 T CA -1.738 60.448 62.100 0.143 0.000 0.990 122 T CB 1.598 70.521 68.868 0.092 0.000 1.023 122 T HN 0.298 nan 8.240 nan 0.000 0.447 123 P HA 0.259 nan 4.420 nan 0.000 0.270 123 P C -2.422 174.828 177.300 -0.083 0.000 1.227 123 P CA -0.956 62.146 63.100 0.003 0.000 0.788 123 P CB -0.183 31.537 31.700 0.034 0.000 0.926 124 P HA 0.238 nan 4.420 nan 0.000 0.289 124 P C -0.958 176.239 177.300 -0.172 0.000 1.300 124 P CA -0.516 62.495 63.100 -0.147 0.000 0.828 124 P CB 1.005 32.517 31.700 -0.313 0.000 1.235 125 S N -0.352 115.202 115.700 -0.244 0.000 2.733 125 S HA 0.390 4.860 4.470 -0.000 0.000 0.307 125 S C -0.635 173.594 174.600 -0.618 0.000 1.127 125 S CA -0.537 57.411 58.200 -0.419 0.000 1.097 125 S CB -0.085 62.843 63.200 -0.454 0.000 1.003 125 S HN 0.127 nan 8.310 nan 0.000 0.477 126 V N 5.771 125.397 119.914 -0.480 0.000 2.461 126 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 126 V C -1.032 174.857 176.094 -0.340 0.000 1.047 126 V CA -0.393 61.688 62.300 -0.364 0.000 0.955 126 V CB 0.246 31.937 31.823 -0.220 0.000 0.988 126 V HN 0.719 nan 8.190 nan 0.000 0.471 127 Y N 5.477 125.761 120.300 -0.027 0.000 2.331 127 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 127 Y C -2.352 173.556 175.900 0.013 0.000 0.960 127 Y CA -3.520 54.577 58.100 -0.004 0.000 1.130 127 Y CB 1.952 40.413 38.460 0.001 0.000 1.164 127 Y HN 0.456 nan 8.280 nan 0.000 0.458 128 P HA 0.155 nan 4.420 nan 0.000 0.271 128 P C -0.641 176.745 177.300 0.142 0.000 1.380 128 P CA -0.042 63.151 63.100 0.157 0.000 0.992 128 P CB -0.115 31.672 31.700 0.145 0.000 1.230 129 L N 0.958 122.259 121.223 0.130 0.000 2.295 129 L HA 0.741 5.081 4.340 -0.000 0.000 0.288 129 L C 0.409 177.321 176.870 0.070 0.000 1.079 129 L CA -0.712 54.179 54.840 0.086 0.000 0.830 129 L CB 0.528 42.624 42.059 0.062 0.000 1.200 129 L HN 0.122 nan 8.230 nan 0.000 0.438 130 A N 5.205 128.074 122.820 0.083 0.000 2.257 130 A HA 0.900 5.220 4.320 -0.000 0.000 0.290 130 A C -2.036 175.575 177.584 0.044 0.000 1.201 130 A CA -1.148 50.948 52.037 0.098 0.000 0.863 130 A CB -0.158 18.965 19.000 0.205 0.000 1.256 130 A HN 0.735 nan 8.150 nan 0.000 0.506 131 P HA 0.389 nan 4.420 nan 0.000 0.281 131 P C -0.088 177.250 177.300 0.064 0.000 1.281 131 P CA -0.134 62.983 63.100 0.030 0.000 0.811 131 P CB 0.709 32.422 31.700 0.022 0.000 1.154 132 G N -0.696 108.128 108.800 0.040 0.000 4.126 132 G HA2 0.237 4.197 3.960 -0.000 0.000 0.282 132 G HA3 0.237 4.197 3.960 -0.000 0.000 0.282 132 G C 0.024 174.951 174.900 0.046 0.000 1.221 132 G CA -0.364 44.759 45.100 0.037 0.000 1.527 132 G HN 0.466 nan 8.290 nan 0.000 0.612 133 S N -0.958 114.784 115.700 0.069 0.000 3.292 133 S HA -0.089 4.381 4.470 -0.000 0.000 0.360 133 S C 0.640 175.271 174.600 0.052 0.000 0.930 133 S CA 0.806 59.045 58.200 0.064 0.000 1.317 133 S CB -1.084 62.142 63.200 0.043 0.000 0.920 133 S HN 1.796 nan 8.310 nan 0.000 0.540 134 A N 0.877 123.735 122.820 0.064 0.000 2.872 134 A HA 0.689 5.009 4.320 -0.000 0.000 0.305 134 A C 0.096 177.715 177.584 0.059 0.000 1.171 134 A CA 0.199 52.264 52.037 0.047 0.000 0.782 134 A CB 0.724 19.742 19.000 0.031 0.000 1.329 134 A HN 1.301 nan 8.150 nan 0.000 0.432 135 A N 1.420 124.278 122.820 0.063 0.000 3.282 135 A HA 0.522 4.842 4.320 -0.000 0.000 0.287 135 A C 0.465 178.077 177.584 0.047 0.000 1.366 135 A CA 0.131 52.211 52.037 0.071 0.000 1.069 135 A CB -0.186 18.865 19.000 0.085 0.000 1.109 135 A HN 0.750 nan 8.150 nan 0.000 0.638 136 Q N -0.491 119.330 119.800 0.034 0.000 2.028 136 Q HA 0.056 4.396 4.340 -0.000 0.000 0.207 136 Q C -0.396 175.615 176.000 0.017 0.000 0.776 136 Q CA 0.096 55.913 55.803 0.024 0.000 1.015 136 Q CB 0.745 29.494 28.738 0.019 0.000 1.215 136 Q HN 0.432 nan 8.270 nan 0.000 0.445 137 T N 1.878 116.442 114.554 0.017 0.000 4.750 137 T HA 0.034 4.384 4.350 -0.000 0.000 0.216 137 T C 0.584 175.287 174.700 0.006 0.000 0.791 137 T CA 0.596 62.700 62.100 0.008 0.000 1.057 137 T CB -0.710 68.158 68.868 0.001 0.000 1.433 137 T HN 0.488 nan 8.240 nan 0.000 1.019 138 N N 0.084 118.788 118.700 0.007 0.000 1.922 138 N HA -0.350 4.390 4.740 -0.000 0.000 0.219 138 N C 1.145 176.661 175.510 0.009 0.000 0.931 138 N CA 2.071 55.125 53.050 0.006 0.000 3.603 138 N CB -1.047 37.441 38.487 0.002 0.000 0.737 138 N HN 0.651 nan 8.380 nan 0.000 0.353 139 S N -2.198 113.508 115.700 0.010 0.000 5.309 139 S HA 0.059 4.529 4.470 -0.000 0.000 0.106 139 S C -0.976 173.632 174.600 0.014 0.000 1.057 139 S CA -0.130 58.079 58.200 0.015 0.000 1.384 139 S CB -0.399 62.808 63.200 0.012 0.000 1.547 139 S HN 0.065 nan 8.310 nan 0.000 0.431 140 M N 4.269 123.869 119.600 0.001 0.000 2.251 140 M HA 0.455 4.935 4.480 -0.000 0.000 0.346 140 M C 0.267 176.551 176.300 -0.027 0.000 1.499 140 M CA -0.520 54.773 55.300 -0.013 0.000 1.128 140 M CB 0.420 33.009 32.600 -0.019 0.000 1.809 140 M HN 0.540 nan 8.290 nan 0.000 0.464 141 V N 3.201 123.090 119.914 -0.041 0.000 3.134 141 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 141 V C 0.128 176.128 176.094 -0.156 0.000 1.069 141 V CA -0.240 62.008 62.300 -0.087 0.000 1.048 141 V CB 1.853 33.622 31.823 -0.090 0.000 1.119 141 V HN 0.875 nan 8.190 nan 0.000 0.461 142 T N 2.029 116.457 114.554 -0.211 0.000 2.768 142 T HA 0.768 5.118 4.350 -0.000 0.000 0.268 142 T C -0.687 173.797 174.700 -0.359 0.000 0.969 142 T CA -0.354 61.610 62.100 -0.227 0.000 1.008 142 T CB 1.055 69.833 68.868 -0.150 0.000 1.371 142 T HN 0.822 nan 8.240 nan 0.000 0.587 143 L N -1.468 119.577 121.223 -0.297 0.000 2.845 143 L HA 0.596 4.936 4.340 -0.000 0.000 0.311 143 L C -0.778 175.998 176.870 -0.157 0.000 0.788 143 L CA -0.423 54.224 54.840 -0.321 0.000 1.111 143 L CB 1.015 42.768 42.059 -0.511 0.000 1.696 143 L HN 0.998 nan 8.230 nan 0.000 0.343 144 G N -0.209 108.570 108.800 -0.034 0.000 2.312 144 G HA2 0.244 4.204 3.960 -0.000 0.000 0.347 144 G HA3 0.244 4.204 3.960 -0.000 0.000 0.347 144 G C -2.012 173.115 174.900 0.377 0.000 1.564 144 G CA -0.219 45.011 45.100 0.217 0.000 0.981 144 G HN 0.626 nan 8.290 nan 0.000 0.678 145 c N 0.299 119.154 118.600 0.425 0.000 2.435 145 c HA 0.879 5.449 4.570 -0.000 0.000 0.333 145 c C 0.008 174.151 174.090 0.089 0.000 1.202 145 c CA -0.493 55.944 56.329 0.180 0.000 1.830 145 c CB 0.989 43.468 42.510 -0.052 0.000 2.326 145 c HN 1.000 nan 8.230 nan 0.000 0.507 146 L N 5.070 126.325 121.223 0.054 0.000 2.377 146 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 146 L C -0.598 176.243 176.870 -0.047 0.000 0.991 146 L CA -0.003 54.860 54.840 0.037 0.000 0.851 146 L CB 1.260 43.383 42.059 0.107 0.000 1.218 146 L HN 0.528 nan 8.230 nan 0.000 0.420 147 V N 6.007 125.853 119.914 -0.113 0.000 2.435 147 V HA 0.816 4.936 4.120 -0.000 0.000 0.290 147 V C -0.875 175.130 176.094 -0.149 0.000 1.030 147 V CA -0.069 62.099 62.300 -0.220 0.000 0.881 147 V CB 1.518 33.155 31.823 -0.311 0.000 0.983 147 V HN 0.917 nan 8.190 nan 0.000 0.445 148 K N 4.403 124.726 120.400 -0.128 0.000 2.546 148 K HA 0.825 5.145 4.320 -0.000 0.000 0.264 148 K C 0.072 176.704 176.600 0.054 0.000 0.937 148 K CA -0.367 55.948 56.287 0.046 0.000 0.833 148 K CB 1.755 34.301 32.500 0.076 0.000 1.378 148 K HN 1.618 nan 8.250 nan 0.000 0.432 149 G N 0.562 109.466 108.800 0.173 0.000 2.154 149 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.186 149 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.186 149 G C -0.669 174.319 174.900 0.146 0.000 1.000 149 G CA 0.313 45.484 45.100 0.118 0.000 0.664 149 G HN 0.851 nan 8.290 nan 0.000 0.513 150 Y N -0.736 119.518 120.300 -0.076 0.000 2.453 150 Y HA 0.846 5.396 4.550 0.000 0.000 0.326 150 Y C 0.633 176.573 175.900 0.067 0.000 1.186 150 Y CA -2.692 55.285 58.100 -0.205 0.000 1.200 150 Y CB 0.783 38.891 38.460 -0.587 0.000 1.247 150 Y HN 0.051 nan 8.280 nan 0.000 0.482 151 F N 2.092 121.941 119.950 -0.168 0.000 2.446 151 F HA 0.513 5.040 4.527 -0.000 0.000 0.234 151 F C -1.988 173.766 175.800 -0.076 0.000 1.067 151 F CA -1.209 56.748 58.000 -0.073 0.000 0.986 151 F CB -0.685 38.341 39.000 0.042 0.000 1.145 151 F HN 0.370 nan 8.300 nan 0.000 0.661 152 P HA -0.045 nan 4.420 nan 0.000 0.253 152 P C 0.326 177.428 177.300 -0.330 0.000 1.170 152 P CA 0.725 63.639 63.100 -0.310 0.000 0.806 152 P CB 0.059 31.770 31.700 0.019 0.000 0.775 153 E N 3.713 123.494 120.200 -0.699 0.000 2.413 153 E HA -0.192 4.158 4.350 -0.000 0.000 0.206 153 E C -1.104 175.404 176.600 -0.153 0.000 1.047 153 E CA 0.888 56.895 56.400 -0.655 0.000 0.859 153 E CB -1.153 28.000 29.700 -0.911 0.000 0.771 153 E HN 0.436 nan 8.360 nan 0.000 0.527 154 P HA 0.023 nan 4.420 nan 0.000 0.264 154 P C -0.826 176.509 177.300 0.059 0.000 1.537 154 P CA 0.369 63.443 63.100 -0.044 0.000 1.189 154 P CB 0.399 32.038 31.700 -0.102 0.000 1.687 155 V N 3.696 123.677 119.914 0.110 0.000 2.733 155 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 155 V C -0.610 175.476 176.094 -0.013 0.000 1.084 155 V CA -0.325 62.034 62.300 0.099 0.000 0.905 155 V CB 2.817 34.679 31.823 0.065 0.000 1.010 155 V HN 0.418 nan 8.190 nan 0.000 0.424 156 T N 2.907 117.437 114.554 -0.040 0.000 2.848 156 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 156 T C -0.633 174.011 174.700 -0.093 0.000 0.995 156 T CA -0.686 61.383 62.100 -0.052 0.000 0.970 156 T CB 1.492 70.341 68.868 -0.033 0.000 0.976 156 T HN 1.024 nan 8.240 nan 0.000 0.441 157 V N 0.725 120.579 119.914 -0.099 0.000 2.398 157 V HA 0.851 4.971 4.120 -0.000 0.000 0.286 157 V C -0.312 175.681 176.094 -0.168 0.000 1.026 157 V CA -0.407 61.788 62.300 -0.174 0.000 0.868 157 V CB 0.972 32.683 31.823 -0.187 0.000 0.982 157 V HN 1.041 nan 8.190 nan 0.000 0.443 158 T N 3.564 117.971 114.554 -0.245 0.000 2.949 158 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 158 T C -1.188 173.314 174.700 -0.330 0.000 1.034 158 T CA -0.269 61.735 62.100 -0.160 0.000 1.018 158 T CB 1.706 70.525 68.868 -0.081 0.000 1.135 158 T HN 0.807 nan 8.240 nan 0.000 0.532 159 W N 1.299 122.598 121.300 -0.003 0.000 2.715 159 W HA 0.472 5.132 4.660 -0.000 0.000 0.331 159 W C 0.424 176.947 176.519 0.008 0.000 1.031 159 W CA -0.571 56.776 57.345 0.003 0.000 1.237 159 W CB 0.745 30.205 29.460 -0.000 0.000 1.378 159 W HN 0.714 nan 8.180 nan 0.000 0.454 160 N N 2.254 121.100 118.700 0.242 0.000 2.714 160 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 160 N C 0.141 175.707 175.510 0.094 0.000 1.117 160 N CA 1.812 54.958 53.050 0.159 0.000 0.719 160 N CB -1.137 37.453 38.487 0.171 0.000 1.081 160 N HN 0.567 nan 8.380 nan 0.000 0.557 161 S N -2.458 113.276 115.700 0.058 0.000 3.748 161 S HA -0.153 4.317 4.470 -0.000 0.000 0.329 161 S C 1.255 175.881 174.600 0.044 0.000 1.104 161 S CA 1.668 59.885 58.200 0.029 0.000 0.954 161 S CB -1.493 61.721 63.200 0.023 0.000 0.910 161 S HN 1.315 nan 8.310 nan 0.000 0.494 162 G N -0.026 108.820 108.800 0.076 0.000 2.417 162 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.233 162 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.233 162 G C 1.106 176.054 174.900 0.080 0.000 1.103 162 G CA 0.897 46.044 45.100 0.078 0.000 0.647 162 G HN 1.607 nan 8.290 nan 0.000 0.512 163 S N 0.474 116.214 115.700 0.067 0.000 2.409 163 S HA -0.068 4.402 4.470 -0.000 0.000 0.237 163 S C 1.102 175.736 174.600 0.057 0.000 1.060 163 S CA 1.406 59.638 58.200 0.054 0.000 1.052 163 S CB -0.212 63.019 63.200 0.051 0.000 0.871 163 S HN 0.590 nan 8.310 nan 0.000 0.465 164 L N 2.883 124.160 121.223 0.089 0.000 2.255 164 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 164 L C -0.346 176.562 176.870 0.063 0.000 1.046 164 L CA 0.097 54.977 54.840 0.066 0.000 0.816 164 L CB 0.399 42.511 42.059 0.089 0.000 1.197 164 L HN 0.385 nan 8.230 nan 0.000 0.427 165 S N 0.362 116.066 115.700 0.007 0.000 2.333 165 S HA 0.462 4.932 4.470 -0.000 0.000 0.208 165 S C -0.136 174.435 174.600 -0.047 0.000 0.911 165 S CA -0.618 57.577 58.200 -0.009 0.000 1.075 165 S CB 1.098 64.315 63.200 0.029 0.000 1.293 165 S HN 0.548 nan 8.310 nan 0.000 0.396 166 S N 1.946 117.594 115.700 -0.086 0.000 4.471 166 S HA 0.359 4.829 4.470 -0.000 0.000 0.191 166 S C 1.355 175.882 174.600 -0.121 0.000 1.128 166 S CA 0.119 58.267 58.200 -0.087 0.000 1.153 166 S CB -0.531 62.633 63.200 -0.061 0.000 1.583 166 S HN 0.915 nan 8.310 nan 0.000 0.590 167 G N 2.334 111.068 108.800 -0.110 0.000 3.440 167 G HA2 0.428 4.388 3.960 -0.000 0.000 0.263 167 G HA3 0.428 4.388 3.960 -0.000 0.000 0.263 167 G C 0.126 174.971 174.900 -0.092 0.000 1.236 167 G CA 0.070 45.130 45.100 -0.067 0.000 0.927 167 G HN 0.433 nan 8.290 nan 0.000 0.530 168 V N -0.417 119.368 119.914 -0.215 0.000 2.649 168 V HA 0.604 4.724 4.120 -0.000 0.000 0.292 168 V C -0.935 174.980 176.094 -0.299 0.000 1.055 168 V CA -0.704 61.485 62.300 -0.186 0.000 1.023 168 V CB 0.884 32.632 31.823 -0.126 0.000 0.992 168 V HN 0.382 nan 8.190 nan 0.000 0.480 169 H N 2.673 121.772 119.070 0.048 0.000 2.974 169 H HA 0.401 4.957 4.556 -0.000 0.000 0.285 169 H C -0.470 174.983 175.328 0.207 0.000 1.227 169 H CA -0.327 55.739 56.048 0.030 0.000 1.569 169 H CB 1.215 30.951 29.762 -0.042 0.000 1.648 169 H HN 0.755 nan 8.280 nan 0.000 0.521 170 T N 4.037 118.732 114.554 0.235 0.000 2.782 170 T HA 0.193 4.543 4.350 -0.000 0.000 0.298 170 T C 0.513 175.374 174.700 0.268 0.000 0.944 170 T CA -0.379 61.902 62.100 0.302 0.000 1.001 170 T CB -0.312 68.669 68.868 0.189 0.000 0.932 170 T HN 0.264 nan 8.240 nan 0.000 0.524 171 F N 3.169 123.186 119.950 0.113 0.000 2.527 171 F HA 0.249 4.776 4.527 -0.000 0.000 0.316 171 F C -1.410 174.442 175.800 0.086 0.000 1.258 171 F CA -2.132 55.925 58.000 0.096 0.000 1.314 171 F CB -0.065 38.985 39.000 0.083 0.000 1.200 171 F HN 0.270 nan 8.300 nan 0.000 0.577 172 P HA 0.156 nan 4.420 nan 0.000 0.276 172 P C -0.855 176.582 177.300 0.228 0.000 1.264 172 P CA -0.201 63.012 63.100 0.188 0.000 0.769 172 P CB 0.547 32.336 31.700 0.147 0.000 0.840 173 A N 3.612 126.572 122.820 0.233 0.000 2.448 173 A HA 0.339 4.659 4.320 -0.000 0.000 0.239 173 A C 0.117 177.901 177.584 0.333 0.000 1.080 173 A CA 0.229 52.451 52.037 0.307 0.000 0.779 173 A CB 0.197 19.440 19.000 0.405 0.000 1.026 173 A HN 0.407 nan 8.150 nan 0.000 0.499 174 V N 1.542 121.630 119.914 0.288 0.000 3.078 174 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 174 V C -0.631 175.421 176.094 -0.069 0.000 1.138 174 V CA -0.546 61.822 62.300 0.112 0.000 1.007 174 V CB 1.994 33.856 31.823 0.066 0.000 1.045 174 V HN 1.039 nan 8.190 nan 0.000 0.432 175 L N 0.700 121.725 121.223 -0.329 0.000 2.409 175 L HA 0.685 5.025 4.340 -0.000 0.000 0.262 175 L C -0.185 176.549 176.870 -0.227 0.000 0.992 175 L CA -0.518 54.062 54.840 -0.432 0.000 0.817 175 L CB 2.159 43.599 42.059 -1.032 0.000 1.350 175 L HN 0.626 nan 8.230 nan 0.000 0.411 176 Q N 1.022 120.741 119.800 -0.134 0.000 2.065 176 Q HA 0.283 4.623 4.340 -0.000 0.000 0.289 176 Q C -0.046 175.916 176.000 -0.064 0.000 0.980 176 Q CA 0.067 55.827 55.803 -0.073 0.000 0.848 176 Q CB 0.744 29.463 28.738 -0.032 0.000 1.433 176 Q HN 0.802 nan 8.270 nan 0.000 0.488 177 S N 1.989 117.670 115.700 -0.033 0.000 2.415 177 S HA 0.105 4.575 4.470 -0.000 0.000 0.313 177 S C -0.975 173.627 174.600 0.003 0.000 1.067 177 S CA -0.145 58.045 58.200 -0.016 0.000 1.099 177 S CB 0.064 63.258 63.200 -0.008 0.000 0.991 177 S HN 0.312 nan 8.310 nan 0.000 0.491 178 D N 1.607 122.021 120.400 0.024 0.000 2.782 178 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 178 D C -0.669 175.760 176.300 0.214 0.000 1.165 178 D CA 0.920 54.997 54.000 0.129 0.000 0.664 178 D CB -0.627 40.191 40.800 0.030 0.000 1.056 178 D HN 0.351 nan 8.370 nan 0.000 0.423 179 L N 0.420 121.686 121.223 0.072 0.000 2.516 179 L HA 0.319 4.659 4.340 -0.000 0.000 0.267 179 L C -1.033 175.788 176.870 -0.082 0.000 0.957 179 L CA -0.757 54.126 54.840 0.071 0.000 0.860 179 L CB 1.437 43.537 42.059 0.068 0.000 1.265 179 L HN -0.152 nan 8.230 nan 0.000 0.403 180 Y N 2.285 122.461 120.300 -0.208 0.000 2.309 180 Y HA 0.548 5.098 4.550 -0.000 0.000 0.327 180 Y C 0.703 176.675 175.900 0.121 0.000 1.172 180 Y CA 0.368 58.316 58.100 -0.254 0.000 1.280 180 Y CB 1.736 39.671 38.460 -0.875 0.000 1.234 180 Y HN 0.556 nan 8.280 nan 0.000 0.512 181 T N 5.443 120.230 114.554 0.388 0.000 3.066 181 T HA 0.496 4.846 4.350 -0.000 0.000 0.318 181 T C -1.596 173.259 174.700 0.259 0.000 0.979 181 T CA -0.724 61.566 62.100 0.316 0.000 1.025 181 T CB 0.067 69.027 68.868 0.154 0.000 1.002 181 T HN 0.540 nan 8.240 nan 0.000 0.453 182 L N 4.183 125.520 121.223 0.191 0.000 2.332 182 L HA 0.990 5.330 4.340 -0.000 0.000 0.269 182 L C -0.789 176.101 176.870 0.033 0.000 1.016 182 L CA -0.089 54.816 54.840 0.109 0.000 0.809 182 L CB 2.294 44.396 42.059 0.071 0.000 1.280 182 L HN 0.760 nan 8.230 nan 0.000 0.447 183 S N 0.801 116.528 115.700 0.044 0.000 2.689 183 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 183 S C -0.770 173.873 174.600 0.072 0.000 1.176 183 S CA -0.378 57.824 58.200 0.003 0.000 1.014 183 S CB 0.722 63.864 63.200 -0.096 0.000 1.071 183 S HN 0.965 nan 8.310 nan 0.000 0.478 184 S N 1.988 117.794 115.700 0.176 0.000 2.651 184 S HA 0.847 5.317 4.470 -0.000 0.000 0.291 184 S C -0.019 174.796 174.600 0.359 0.000 1.141 184 S CA -0.303 58.114 58.200 0.362 0.000 1.027 184 S CB 1.769 65.208 63.200 0.399 0.000 1.043 184 S HN 1.180 nan 8.310 nan 0.000 0.530 185 S N 0.894 116.842 115.700 0.412 0.000 2.704 185 S HA 0.776 5.246 4.470 -0.000 0.000 0.305 185 S C -1.010 173.595 174.600 0.008 0.000 1.107 185 S CA -0.419 57.913 58.200 0.220 0.000 0.993 185 S CB 1.471 64.844 63.200 0.288 0.000 1.110 185 S HN 1.743 nan 8.310 nan 0.000 0.534 186 V N 3.095 122.843 119.914 -0.276 0.000 3.483 186 V HA 0.313 4.433 4.120 -0.000 0.000 0.269 186 V C -0.620 175.199 176.094 -0.458 0.000 0.854 186 V CA -0.171 61.761 62.300 -0.612 0.000 1.169 186 V CB 0.599 31.401 31.823 -1.701 0.000 0.867 186 V HN 1.097 nan 8.190 nan 0.000 0.497 187 T N 2.591 117.004 114.554 -0.235 0.000 2.916 187 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 187 T C -0.081 174.503 174.700 -0.194 0.000 1.025 187 T CA -0.111 61.875 62.100 -0.190 0.000 1.142 187 T CB 1.929 70.744 68.868 -0.088 0.000 0.947 187 T HN 0.576 nan 8.240 nan 0.000 0.544 188 V N 4.013 123.817 119.914 -0.183 0.000 3.155 188 V HA 0.395 4.515 4.120 -0.000 0.000 0.313 188 V C -1.700 174.357 176.094 -0.062 0.000 1.162 188 V CA -2.360 59.865 62.300 -0.125 0.000 1.048 188 V CB 2.374 34.118 31.823 -0.131 0.000 1.092 188 V HN 0.602 nan 8.190 nan 0.000 0.447 189 P HA -0.070 nan 4.420 nan 0.000 0.207 189 P C 0.486 177.800 177.300 0.024 0.000 0.938 189 P CA 2.851 65.953 63.100 0.003 0.000 0.948 189 P CB 0.226 31.937 31.700 0.018 0.000 0.643 190 S N -5.404 110.332 115.700 0.061 0.000 6.009 190 S HA -0.038 4.432 4.470 -0.000 0.000 0.104 190 S C 1.098 175.769 174.600 0.118 0.000 1.171 190 S CA 0.155 58.413 58.200 0.097 0.000 1.364 190 S CB -1.055 62.184 63.200 0.065 0.000 1.747 190 S HN 0.131 nan 8.310 nan 0.000 0.498 191 S N 3.023 118.767 115.700 0.074 0.000 2.906 191 S HA 0.277 4.747 4.470 -0.000 0.000 0.234 191 S C 0.859 175.497 174.600 0.064 0.000 0.973 191 S CA 0.643 58.878 58.200 0.058 0.000 1.036 191 S CB -0.793 62.428 63.200 0.036 0.000 0.798 191 S HN 0.889 nan 8.310 nan 0.000 0.498 192 T N -4.438 110.178 114.554 0.104 0.000 3.332 192 T HA 0.270 4.620 4.350 -0.000 0.000 0.304 192 T C 0.196 175.013 174.700 0.195 0.000 0.971 192 T CA -0.657 61.508 62.100 0.109 0.000 0.954 192 T CB -0.279 68.638 68.868 0.081 0.000 1.175 192 T HN 0.532 nan 8.240 nan 0.000 0.519 193 W N 2.277 123.577 121.300 -0.001 0.000 3.797 193 W HA 0.404 5.064 4.660 0.000 0.000 0.217 193 W C -2.100 174.427 176.519 0.013 0.000 0.934 193 W CA 0.204 57.552 57.345 0.004 0.000 2.464 193 W CB -0.598 28.860 29.460 -0.004 0.000 1.165 193 W HN -0.015 nan 8.180 nan 0.000 0.677 194 P HA -0.209 nan 4.420 nan 0.000 0.217 194 P C 1.648 178.746 177.300 -0.337 0.000 1.151 194 P CA 3.519 66.181 63.100 -0.730 0.000 0.849 194 P CB -0.193 31.211 31.700 -0.494 0.000 0.787 195 S N -2.350 113.252 115.700 -0.164 0.000 2.421 195 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 195 S C 0.782 175.362 174.600 -0.032 0.000 1.035 195 S CA 0.416 58.568 58.200 -0.081 0.000 0.953 195 S CB -0.552 62.624 63.200 -0.041 0.000 0.810 195 S HN 0.048 nan 8.310 nan 0.000 0.497 196 E N 3.089 123.297 120.200 0.013 0.000 2.167 196 E HA 0.308 4.658 4.350 -0.000 0.000 0.284 196 E C -0.216 176.455 176.600 0.118 0.000 1.016 196 E CA -0.148 56.292 56.400 0.068 0.000 0.817 196 E CB 1.073 30.829 29.700 0.094 0.000 1.080 196 E HN 0.353 nan 8.360 nan 0.000 0.397 197 T N 0.581 115.196 114.554 0.102 0.000 2.825 197 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 197 T C 0.210 175.034 174.700 0.207 0.000 0.919 197 T CA -0.673 61.510 62.100 0.139 0.000 1.159 197 T CB -0.332 68.592 68.868 0.094 0.000 0.889 197 T HN 0.114 nan 8.240 nan 0.000 0.565 198 V N 6.230 126.334 119.914 0.317 0.000 1.973 198 V HA 0.120 4.240 4.120 -0.000 0.000 0.255 198 V C 1.228 177.560 176.094 0.397 0.000 1.605 198 V CA -0.469 62.032 62.300 0.335 0.000 1.542 198 V CB -1.616 30.383 31.823 0.293 0.000 1.504 198 V HN 1.005 nan 8.190 nan 0.000 0.505 199 T N 1.192 115.917 114.554 0.284 0.000 2.855 199 T HA 0.198 4.548 4.350 -0.000 0.000 0.314 199 T C 0.102 174.885 174.700 0.138 0.000 1.077 199 T CA -0.116 62.097 62.100 0.190 0.000 1.095 199 T CB 1.037 69.962 68.868 0.096 0.000 0.987 199 T HN 0.701 nan 8.240 nan 0.000 0.546 200 c N 4.123 122.631 118.600 -0.154 0.000 2.397 200 c HA 0.520 5.090 4.570 -0.000 0.000 0.325 200 c C -0.870 172.962 174.090 -0.429 0.000 1.201 200 c CA -1.030 54.897 56.329 -0.671 0.000 1.377 200 c CB -0.157 41.680 42.510 -1.122 0.000 2.038 200 c HN 0.858 nan 8.230 nan 0.000 0.457 201 N N 4.753 123.202 118.700 -0.419 0.000 2.408 201 N HA 0.530 5.270 4.740 -0.000 0.000 0.280 201 N C -0.812 174.538 175.510 -0.267 0.000 1.002 201 N CA -0.290 52.607 53.050 -0.256 0.000 0.907 201 N CB 2.143 40.533 38.487 -0.162 0.000 1.161 201 N HN 0.555 nan 8.380 nan 0.000 0.488 202 V N 0.696 120.486 119.914 -0.208 0.000 2.769 202 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 202 V C -0.226 175.796 176.094 -0.119 0.000 1.058 202 V CA -0.773 61.414 62.300 -0.188 0.000 0.952 202 V CB 1.741 33.437 31.823 -0.211 0.000 1.019 202 V HN 0.847 nan 8.190 nan 0.000 0.445 203 A N 1.928 124.692 122.820 -0.093 0.000 2.437 203 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 203 A C -1.153 176.458 177.584 0.046 0.000 1.038 203 A CA -0.435 51.584 52.037 -0.031 0.000 0.708 203 A CB 1.137 20.114 19.000 -0.038 0.000 1.251 203 A HN 0.938 nan 8.150 nan 0.000 0.409 204 H N 5.257 124.297 119.070 -0.049 0.000 2.860 204 H HA 0.309 4.865 4.556 -0.000 0.000 0.312 204 H C -2.175 173.158 175.328 0.008 0.000 0.995 204 H CA -1.839 54.208 56.048 -0.002 0.000 1.311 204 H CB 2.447 32.229 29.762 0.034 0.000 1.478 204 H HN 0.485 nan 8.280 nan 0.000 0.508 205 P HA -0.099 nan 4.420 nan 0.000 0.216 205 P C 1.369 178.561 177.300 -0.180 0.000 1.153 205 P CA 1.290 64.304 63.100 -0.144 0.000 0.844 205 P CB 0.312 31.932 31.700 -0.133 0.000 0.787 206 A N 1.116 123.716 122.820 -0.366 0.000 1.903 206 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 206 A C 2.340 179.890 177.584 -0.058 0.000 1.191 206 A CA 3.126 55.026 52.037 -0.230 0.000 0.638 206 A CB -1.683 17.133 19.000 -0.306 0.000 0.823 206 A HN 0.427 nan 8.150 nan 0.000 0.451 207 S N -2.229 113.493 115.700 0.037 0.000 2.524 207 S HA 0.273 4.743 4.470 -0.000 0.000 0.216 207 S C 0.708 175.351 174.600 0.070 0.000 0.987 207 S CA 0.678 58.963 58.200 0.141 0.000 0.909 207 S CB 0.012 63.390 63.200 0.296 0.000 0.781 207 S HN 0.815 nan 8.310 nan 0.000 0.521 208 S N 1.509 117.227 115.700 0.029 0.000 3.884 208 S HA -0.112 4.358 4.470 -0.000 0.000 0.374 208 S C 0.083 174.702 174.600 0.032 0.000 0.971 208 S CA 0.756 58.964 58.200 0.013 0.000 1.152 208 S CB -2.028 61.175 63.200 0.004 0.000 0.877 208 S HN 1.071 nan 8.310 nan 0.000 0.491 209 T N -0.051 114.539 114.554 0.061 0.000 2.809 209 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 209 T C -0.970 173.746 174.700 0.026 0.000 0.992 209 T CA -0.938 61.192 62.100 0.050 0.000 0.957 209 T CB 1.625 70.537 68.868 0.072 0.000 0.942 209 T HN 0.282 nan 8.240 nan 0.000 0.439 210 K N 3.191 123.589 120.400 -0.004 0.000 2.579 210 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 210 K C -1.596 174.980 176.600 -0.040 0.000 0.952 210 K CA -0.941 55.331 56.287 -0.026 0.000 0.857 210 K CB 1.488 33.974 32.500 -0.024 0.000 1.123 210 K HN 0.489 nan 8.250 nan 0.000 0.433 211 V N 1.983 121.859 119.914 -0.064 0.000 2.769 211 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 211 V C -1.450 174.589 176.094 -0.091 0.000 1.061 211 V CA -0.598 61.660 62.300 -0.070 0.000 0.931 211 V CB 1.956 33.731 31.823 -0.079 0.000 1.010 211 V HN 0.796 nan 8.190 nan 0.000 0.433 212 D N 5.323 125.680 120.400 -0.072 0.000 2.462 212 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 212 D C -0.676 175.590 176.300 -0.056 0.000 1.122 212 D CA -0.464 53.490 54.000 -0.078 0.000 0.864 212 D CB 1.644 42.415 40.800 -0.049 0.000 1.098 212 D HN 0.291 nan 8.370 nan 0.000 0.541 213 K N 2.138 122.492 120.400 -0.077 0.000 2.291 213 K HA 0.100 4.420 4.320 -0.000 0.000 0.242 213 K C 0.174 176.785 176.600 0.018 0.000 1.098 213 K CA -0.453 55.818 56.287 -0.026 0.000 1.036 213 K CB 0.953 33.434 32.500 -0.032 0.000 1.655 213 K HN 0.324 nan 8.250 nan 0.000 0.432 214 K N 3.119 123.547 120.400 0.047 0.000 2.473 214 K HA -0.092 4.228 4.320 -0.000 0.000 0.277 214 K C 0.521 177.211 176.600 0.150 0.000 1.052 214 K CA -0.168 56.178 56.287 0.099 0.000 1.114 214 K CB 0.233 32.782 32.500 0.083 0.000 0.869 214 K HN 0.280 nan 8.250 nan 0.000 0.481 215 I N 4.297 125.008 120.570 0.236 0.000 3.427 215 I HA -0.100 4.070 4.170 -0.000 0.000 0.272 215 I C -0.631 175.657 176.117 0.285 0.000 1.285 215 I CA 0.319 61.798 61.300 0.299 0.000 1.300 215 I CB 0.869 39.119 38.000 0.416 0.000 1.378 215 I HN 0.445 nan 8.210 nan 0.000 0.634 216 V N 2.428 122.534 119.914 0.320 0.000 2.624 216 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 216 V C -2.673 173.584 176.094 0.271 0.000 1.077 216 V CA -1.447 60.984 62.300 0.219 0.000 0.905 216 V CB 1.068 32.971 31.823 0.132 0.000 1.025 216 V HN 0.682 nan 8.190 nan 0.000 0.440 217 P HA 0.125 nan 4.420 nan 0.000 0.265 217 P C 1.064 178.396 177.300 0.054 0.000 1.222 217 P CA -0.021 63.074 63.100 -0.008 0.000 0.767 217 P CB 0.819 32.117 31.700 -0.669 0.000 0.801 218 R N 3.904 124.504 120.500 0.166 0.000 1.801 218 R HA -0.171 4.169 4.340 -0.000 0.000 0.105 218 R C 0.220 176.542 176.300 0.037 0.000 0.449 218 R CA 1.434 57.593 56.100 0.099 0.000 1.791 218 R CB -1.748 28.619 30.300 0.112 0.000 0.450 218 R HN 0.493 nan 8.270 nan 0.000 0.720 219 D N -2.743 117.673 120.400 0.028 0.000 2.710 219 D HA 0.316 4.956 4.640 -0.000 0.000 0.276 219 D C -0.908 175.396 176.300 0.007 0.000 1.267 219 D CA 0.584 54.587 54.000 0.006 0.000 0.772 219 D CB 1.092 41.896 40.800 0.007 0.000 1.299 219 D HN 0.761 nan 8.370 nan 0.000 0.421 220 C N 0.000 119.299 119.300 -0.002 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 220 C CB 0.000 27.743 27.740 0.005 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568