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 3of8_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAPRSVDWRE KGYVTPVKNQ GQcGSCWAFS ATGALEGQMF RKTGRLISLS DATA SEQUENCE EQNLVDcSGP QGNEGcNGGL MDYAFQYVQD NGGLDSEESY PYEATEEScK DATA SEQUENCE YNPKYSVAND TGFVDIPKQE KALMKAVATV GPISVAIDAG HESFLFYKEG DATA SEQUENCE IYFEPDcSSE DMDHGVLVVG YGFESTESDN NKYWLVKNSW GEEWGMGGYV DATA SEQUENCE KMAKDRRNHc GIASAASYPT V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 A N 0.487 123.339 122.820 0.053 0.000 2.435 2 A HA 0.075 4.400 4.320 0.008 0.000 0.686 2 A C -2.449 175.198 177.584 0.105 0.000 0.138 2 A CA -0.164 51.931 52.037 0.098 0.000 0.024 2 A CB -2.112 16.959 19.000 0.120 0.000 3.974 2 A HN 0.658 nan 8.150 nan 0.000 0.548 3 P HA 0.301 nan 4.420 nan 0.000 0.271 3 P C 0.775 178.163 177.300 0.147 0.000 1.238 3 P CA -0.263 62.876 63.100 0.064 0.000 0.794 3 P CB 0.368 32.043 31.700 -0.042 0.000 0.959 4 R N -0.717 119.836 120.500 0.088 0.000 2.246 4 R HA 0.241 4.586 4.340 0.008 0.000 0.199 4 R C 0.187 176.578 176.300 0.151 0.000 0.984 4 R CA 0.522 56.715 56.100 0.155 0.000 1.015 4 R CB -0.473 29.896 30.300 0.114 0.000 0.930 4 R HN 0.358 nan 8.270 nan 0.000 0.475 5 S N -0.388 115.251 115.700 -0.102 0.000 2.548 5 S HA 0.603 5.078 4.470 0.008 0.000 0.276 5 S C -1.038 173.180 174.600 -0.636 0.000 1.129 5 S CA -0.637 57.342 58.200 -0.367 0.000 0.931 5 S CB 2.971 66.023 63.200 -0.246 0.000 1.068 5 S HN -0.183 nan 8.310 nan 0.000 0.480 6 V N 2.258 121.604 119.914 -0.945 0.000 2.789 6 V HA 0.661 4.786 4.120 0.008 0.000 0.311 6 V C -1.308 174.417 176.094 -0.616 0.000 1.073 6 V CA -0.645 61.147 62.300 -0.846 0.000 0.921 6 V CB 2.225 33.456 31.823 -0.985 0.000 1.009 6 V HN 0.890 nan 8.190 nan 0.000 0.426 7 D N 2.006 122.039 120.400 -0.611 0.000 2.319 7 D HA 0.232 4.876 4.640 0.008 0.000 0.237 7 D C -0.049 176.045 176.300 -0.343 0.000 1.353 7 D CA -0.392 53.390 54.000 -0.363 0.000 0.992 7 D CB 0.910 41.571 40.800 -0.231 0.000 1.368 7 D HN 0.525 nan 8.370 nan 0.000 0.564 8 W N 2.286 123.521 121.300 -0.109 0.000 2.595 8 W HA 0.037 4.701 4.660 0.007 0.000 0.257 8 W C 2.176 178.684 176.519 -0.020 0.000 1.267 8 W CA -0.105 57.145 57.345 -0.158 0.000 1.300 8 W CB 0.308 29.634 29.460 -0.223 0.000 1.120 8 W HN 0.241 nan 8.180 nan 0.000 0.618 9 R N 0.840 121.443 120.500 0.171 0.000 2.081 9 R HA -0.187 4.157 4.340 0.008 0.000 0.235 9 R C 2.003 178.347 176.300 0.073 0.000 1.131 9 R CA 1.799 57.966 56.100 0.112 0.000 0.960 9 R CB -0.715 29.607 30.300 0.037 0.000 0.856 9 R HN 0.412 nan 8.270 nan 0.000 0.436 10 E N 0.672 120.889 120.200 0.028 0.000 2.418 10 E HA -0.127 4.227 4.350 0.008 0.000 0.197 10 E C 0.958 177.605 176.600 0.078 0.000 1.026 10 E CA 0.847 57.255 56.400 0.014 0.000 0.862 10 E CB 0.197 29.870 29.700 -0.045 0.000 0.799 10 E HN 0.014 nan 8.360 nan 0.000 0.518 11 K N -0.017 120.488 120.400 0.176 0.000 2.358 11 K HA 0.162 4.486 4.320 0.008 0.000 0.197 11 K C 0.971 177.771 176.600 0.333 0.000 1.025 11 K CA 0.569 57.056 56.287 0.335 0.000 1.104 11 K CB 0.932 33.750 32.500 0.531 0.000 0.855 11 K HN 0.318 nan 8.250 nan 0.000 0.531 12 G N 1.021 109.897 108.800 0.125 0.000 2.130 12 G HA2 -0.284 3.681 3.960 0.008 0.000 0.216 12 G HA3 -0.284 3.681 3.960 0.008 0.000 0.216 12 G C 0.408 174.856 174.900 -0.753 0.000 0.999 12 G CA -0.016 44.941 45.100 -0.238 0.000 0.686 12 G HN 0.239 nan 8.290 nan 0.000 0.515 13 Y N -0.445 119.590 120.300 -0.442 0.000 2.519 13 Y HA 0.366 4.920 4.550 0.007 0.000 0.287 13 Y C 1.541 177.320 175.900 -0.202 0.000 1.128 13 Y CA 0.733 58.610 58.100 -0.373 0.000 1.282 13 Y CB 0.677 39.120 38.460 -0.027 0.000 1.027 13 Y HN 0.218 nan 8.280 nan 0.000 0.551 14 V N 0.677 120.601 119.914 0.017 0.000 2.540 14 V HA 0.282 4.406 4.120 0.008 0.000 0.302 14 V C 0.164 176.284 176.094 0.044 0.000 1.035 14 V CA -1.196 61.153 62.300 0.081 0.000 0.873 14 V CB 1.476 33.410 31.823 0.184 0.000 0.992 14 V HN 0.179 nan 8.190 nan 0.000 0.428 15 T N 3.361 117.943 114.554 0.047 0.000 2.828 15 T HA 0.469 4.823 4.350 0.008 0.000 0.290 15 T C -2.464 172.284 174.700 0.080 0.000 1.019 15 T CA -1.590 60.537 62.100 0.045 0.000 1.031 15 T CB 0.963 69.853 68.868 0.036 0.000 1.001 15 T HN 0.446 nan 8.240 nan 0.000 0.531 16 P HA 0.143 nan 4.420 nan 0.000 0.267 16 P C -0.192 177.152 177.300 0.074 0.000 1.200 16 P CA -0.501 62.655 63.100 0.094 0.000 0.772 16 P CB 0.180 31.924 31.700 0.072 0.000 0.855 17 V N 3.301 123.260 119.914 0.075 0.000 2.720 17 V HA -0.094 4.031 4.120 0.008 0.000 0.307 17 V C 0.937 177.027 176.094 -0.008 0.000 1.071 17 V CA 1.019 63.313 62.300 -0.011 0.000 1.199 17 V CB -0.492 31.322 31.823 -0.015 0.000 0.900 17 V HN 0.530 nan 8.190 nan 0.000 0.494 18 K N 3.320 123.683 120.400 -0.062 0.000 2.303 18 K HA 0.512 4.837 4.320 0.008 0.000 0.233 18 K C -0.373 176.095 176.600 -0.221 0.000 1.046 18 K CA -0.971 55.269 56.287 -0.078 0.000 0.895 18 K CB 0.834 33.350 32.500 0.028 0.000 1.220 18 K HN 0.555 nan 8.250 nan 0.000 0.470 19 N N 1.477 120.031 118.700 -0.243 0.000 2.504 19 N HA 0.024 4.769 4.740 0.008 0.000 0.280 19 N C -0.070 175.241 175.510 -0.332 0.000 1.052 19 N CA -0.256 52.658 53.050 -0.228 0.000 0.887 19 N CB 1.460 39.923 38.487 -0.041 0.000 1.323 19 N HN 0.671 nan 8.380 nan 0.000 0.509 20 Q N 2.521 122.005 119.800 -0.527 0.000 2.369 20 Q HA 0.142 4.486 4.340 0.008 0.000 0.206 20 Q C 0.942 177.040 176.000 0.164 0.000 0.963 20 Q CA 0.748 56.350 55.803 -0.335 0.000 0.894 20 Q CB -0.061 28.472 28.738 -0.341 0.000 0.965 20 Q HN 0.678 nan 8.270 nan 0.000 0.475 21 G N 1.598 110.424 108.800 0.043 0.000 2.575 21 G HA2 -0.380 3.585 3.960 0.008 0.000 0.267 21 G HA3 -0.380 3.585 3.960 0.008 0.000 0.267 21 G C -0.543 174.355 174.900 -0.003 0.000 1.264 21 G CA 0.168 45.290 45.100 0.037 0.000 0.935 21 G HN 0.444 nan 8.290 nan 0.000 0.568 22 Q N 0.020 119.816 119.800 -0.006 0.000 3.150 22 Q HA 0.455 4.800 4.340 0.008 0.000 0.297 22 Q C -0.337 175.672 176.000 0.014 0.000 1.382 22 Q CA 0.040 55.828 55.803 -0.025 0.000 1.059 22 Q CB -0.349 28.366 28.738 -0.039 0.000 1.559 22 Q HN 0.766 nan 8.270 nan 0.000 0.548 23 c N -0.281 118.355 118.600 0.060 0.000 2.811 23 c HA 0.576 5.151 4.570 0.008 0.000 0.352 23 c C 0.860 175.033 174.090 0.138 0.000 1.098 23 c CA -0.555 55.839 56.329 0.107 0.000 1.295 23 c CB 1.072 43.677 42.510 0.158 0.000 1.758 23 c HN 0.726 nan 8.230 nan 0.000 0.488 24 G N 3.837 112.725 108.800 0.147 0.000 3.284 24 G HA2 0.303 4.268 3.960 0.008 0.000 0.251 24 G HA3 0.303 4.268 3.960 0.008 0.000 0.251 24 G C 0.777 175.840 174.900 0.271 0.000 0.913 24 G CA 0.493 45.708 45.100 0.191 0.000 1.947 24 G HN 1.310 nan 8.290 nan 0.000 0.635 25 S N -1.202 114.588 115.700 0.150 0.000 2.601 25 S HA -0.026 4.449 4.470 0.008 0.000 0.244 25 S C 2.085 176.526 174.600 -0.265 0.000 1.001 25 S CA 0.161 58.265 58.200 -0.161 0.000 0.984 25 S CB -0.810 62.391 63.200 0.002 0.000 0.842 25 S HN 0.732 nan 8.310 nan 0.000 0.474 26 C N 1.206 120.508 119.300 0.005 0.000 2.403 26 C HA -0.074 4.391 4.460 0.008 0.000 0.277 26 C C 2.681 177.609 174.990 -0.103 0.000 1.248 26 C CA 0.633 59.655 59.018 0.007 0.000 1.762 26 C CB -2.016 25.787 27.740 0.104 0.000 2.014 26 C HN 0.878 nan 8.230 nan 0.000 0.486 27 W N 2.350 123.625 121.300 -0.041 0.000 2.363 27 W HA 0.024 4.690 4.660 0.009 0.000 0.296 27 W C 2.257 178.691 176.519 -0.142 0.000 1.212 27 W CA 1.339 58.606 57.345 -0.130 0.000 1.260 27 W CB -1.555 27.817 29.460 -0.146 0.000 1.131 27 W HN 0.480 nan 8.180 nan 0.000 0.530 28 A N 0.822 123.033 122.820 -1.015 0.000 1.930 28 A HA -0.057 4.268 4.320 0.008 0.000 0.217 28 A C 1.875 179.110 177.584 -0.582 0.000 1.175 28 A CA 1.354 52.816 52.037 -0.959 0.000 0.627 28 A CB -1.339 16.779 19.000 -1.470 0.000 0.815 28 A HN 0.209 nan 8.150 nan 0.000 0.443 29 F N -0.037 119.639 119.950 -0.457 0.000 2.186 29 F HA -0.108 4.426 4.527 0.011 0.000 0.299 29 F C 2.949 178.619 175.800 -0.216 0.000 1.090 29 F CA 1.461 59.269 58.000 -0.320 0.000 1.307 29 F CB -0.408 38.397 39.000 -0.325 0.000 1.019 29 F HN 0.264 nan 8.300 nan 0.000 0.489 30 S N -0.005 115.667 115.700 -0.046 0.000 2.356 30 S HA -0.191 4.283 4.470 0.008 0.000 0.223 30 S C 2.314 176.924 174.600 0.016 0.000 1.032 30 S CA 1.230 59.403 58.200 -0.046 0.000 1.005 30 S CB -0.558 62.585 63.200 -0.095 0.000 0.867 30 S HN 0.292 nan 8.310 nan 0.000 0.449 31 A N 0.978 123.778 122.820 -0.034 0.000 1.877 31 A HA -0.078 4.246 4.320 0.008 0.000 0.216 31 A C 2.494 180.178 177.584 0.167 0.000 1.186 31 A CA 2.447 54.521 52.037 0.062 0.000 0.620 31 A CB -1.772 17.118 19.000 -0.184 0.000 0.822 31 A HN 0.789 nan 8.150 nan 0.000 0.443 32 T N -2.507 112.042 114.554 -0.007 0.000 2.881 32 T HA 0.001 4.356 4.350 0.008 0.000 0.270 32 T C 1.807 176.530 174.700 0.039 0.000 1.068 32 T CA 1.634 63.727 62.100 -0.011 0.000 1.131 32 T CB -0.792 67.987 68.868 -0.148 0.000 0.871 32 T HN 0.429 nan 8.240 nan 0.000 0.479 33 G N 1.205 110.033 108.800 0.047 0.000 2.394 33 G HA2 0.140 4.105 3.960 0.008 0.000 0.214 33 G HA3 0.140 4.105 3.960 0.008 0.000 0.214 33 G C 1.920 176.877 174.900 0.094 0.000 1.176 33 G CA 0.678 45.816 45.100 0.064 0.000 0.786 33 G HN 0.714 nan 8.290 nan 0.000 0.533 34 A N 0.316 123.221 122.820 0.142 0.000 1.902 34 A HA 0.082 4.407 4.320 0.008 0.000 0.217 34 A C 2.333 179.967 177.584 0.084 0.000 1.181 34 A CA 1.566 53.687 52.037 0.139 0.000 0.623 34 A CB -0.447 18.703 19.000 0.250 0.000 0.818 34 A HN 0.359 nan 8.150 nan 0.000 0.443 35 L N 0.134 121.432 121.223 0.126 0.000 2.093 35 L HA -0.102 4.242 4.340 0.008 0.000 0.208 35 L C 2.154 179.058 176.870 0.058 0.000 1.085 35 L CA 2.174 57.060 54.840 0.077 0.000 0.755 35 L CB -0.861 41.280 42.059 0.137 0.000 0.904 35 L HN 0.522 nan 8.230 nan 0.000 0.435 36 E N -0.953 119.284 120.200 0.062 0.000 2.085 36 E HA -0.195 4.160 4.350 0.008 0.000 0.194 36 E C 2.068 178.698 176.600 0.050 0.000 0.994 36 E CA 1.105 57.535 56.400 0.051 0.000 0.801 36 E CB -0.490 29.234 29.700 0.040 0.000 0.743 36 E HN 0.644 nan 8.360 nan 0.000 0.453 37 G N 0.539 109.373 108.800 0.057 0.000 2.402 37 G HA2 -0.252 3.712 3.960 0.008 0.000 0.216 37 G HA3 -0.252 3.712 3.960 0.008 0.000 0.216 37 G C 1.528 176.449 174.900 0.035 0.000 1.162 37 G CA 0.374 45.522 45.100 0.080 0.000 0.777 37 G HN 0.081 nan 8.290 nan 0.000 0.539 38 Q N -0.386 119.420 119.800 0.010 0.000 2.187 38 Q HA 0.138 4.482 4.340 0.008 0.000 0.199 38 Q C 2.682 178.663 176.000 -0.031 0.000 0.957 38 Q CA 0.499 56.289 55.803 -0.021 0.000 0.857 38 Q CB -0.268 28.455 28.738 -0.025 0.000 0.929 38 Q HN 0.359 nan 8.270 nan 0.000 0.453 39 M N -0.604 118.993 119.600 -0.004 0.000 2.132 39 M HA -0.084 4.401 4.480 0.008 0.000 0.263 39 M C 2.015 178.294 176.300 -0.035 0.000 1.065 39 M CA 0.909 56.204 55.300 -0.008 0.000 1.122 39 M CB -1.108 31.508 32.600 0.027 0.000 1.365 39 M HN 0.118 nan 8.290 nan 0.000 0.411 40 F N 1.273 121.113 119.950 -0.184 0.000 2.095 40 F HA -0.255 4.278 4.527 0.009 0.000 0.298 40 F C 2.667 178.261 175.800 -0.342 0.000 1.104 40 F CA 2.013 59.842 58.000 -0.285 0.000 1.232 40 F CB -0.452 38.290 39.000 -0.431 0.000 0.987 40 F HN 0.075 nan 8.300 nan 0.000 0.475 41 R N 0.525 120.792 120.500 -0.388 0.000 2.096 41 R HA -0.239 4.106 4.340 0.008 0.000 0.240 41 R C 2.474 178.611 176.300 -0.273 0.000 1.139 41 R CA 2.146 58.044 56.100 -0.336 0.000 0.952 41 R CB -0.410 29.831 30.300 -0.098 0.000 0.854 41 R HN 0.301 nan 8.270 nan 0.000 0.436 42 K N -1.016 119.270 120.400 -0.190 0.000 2.026 42 K HA -0.112 4.213 4.320 0.008 0.000 0.208 42 K C 1.641 178.140 176.600 -0.167 0.000 1.048 42 K CA 1.977 58.181 56.287 -0.138 0.000 0.929 42 K CB 0.088 32.538 32.500 -0.083 0.000 0.713 42 K HN 0.439 nan 8.250 nan 0.000 0.439 43 T N -5.112 109.316 114.554 -0.210 0.000 2.975 43 T HA 0.234 4.589 4.350 0.008 0.000 0.257 43 T C 1.211 175.770 174.700 -0.235 0.000 1.003 43 T CA 0.507 62.506 62.100 -0.169 0.000 0.932 43 T CB 0.930 69.742 68.868 -0.094 0.000 1.087 43 T HN 0.334 nan 8.240 nan 0.000 0.512 44 G N 1.904 110.421 108.800 -0.471 0.000 2.184 44 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 44 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 44 G C 0.115 174.896 174.900 -0.198 0.000 0.975 44 G CA 0.110 44.869 45.100 -0.568 0.000 0.642 44 G HN 0.698 nan 8.290 nan 0.000 0.536 45 R N -0.522 119.953 120.500 -0.042 0.000 2.338 45 R HA 0.603 4.948 4.340 0.008 0.000 0.317 45 R C -0.675 175.785 176.300 0.266 0.000 0.968 45 R CA -0.892 55.286 56.100 0.129 0.000 0.849 45 R CB 1.517 31.851 30.300 0.058 0.000 1.128 45 R HN 0.154 nan 8.270 nan 0.000 0.448 46 L N 5.678 127.062 121.223 0.268 0.000 2.262 46 L HA 0.469 4.814 4.340 0.008 0.000 0.288 46 L C -1.091 175.823 176.870 0.073 0.000 1.035 46 L CA 0.005 54.928 54.840 0.138 0.000 0.820 46 L CB 0.747 42.777 42.059 -0.048 0.000 1.204 46 L HN 0.561 nan 8.230 nan 0.000 0.424 47 I N 3.774 124.383 120.570 0.065 0.000 2.439 47 I HA 0.238 4.412 4.170 0.008 0.000 0.285 47 I C 0.191 176.333 176.117 0.041 0.000 1.021 47 I CA -0.587 60.744 61.300 0.052 0.000 1.091 47 I CB 1.960 39.996 38.000 0.059 0.000 1.242 47 I HN 0.544 nan 8.210 nan 0.000 0.439 48 S N 6.676 122.396 115.700 0.033 0.000 2.544 48 S HA 0.293 4.768 4.470 0.008 0.000 0.290 48 S C -0.182 174.429 174.600 0.019 0.000 1.276 48 S CA -0.034 58.180 58.200 0.023 0.000 1.075 48 S CB 0.044 63.259 63.200 0.025 0.000 0.849 48 S HN 0.346 nan 8.310 nan 0.000 0.494 49 L N 3.546 124.767 121.223 -0.003 0.000 2.352 49 L HA 0.456 4.800 4.340 0.008 0.000 0.269 49 L C 0.609 177.434 176.870 -0.074 0.000 1.034 49 L CA -0.735 54.099 54.840 -0.010 0.000 0.806 49 L CB 1.534 43.593 42.059 0.000 0.000 1.244 49 L HN 0.545 nan 8.230 nan 0.000 0.447 50 S N 0.167 115.827 115.700 -0.067 0.000 2.405 50 S HA 0.102 4.577 4.470 0.008 0.000 0.291 50 S C 0.714 175.136 174.600 -0.297 0.000 1.137 50 S CA -0.537 57.576 58.200 -0.146 0.000 1.061 50 S CB 0.310 63.446 63.200 -0.107 0.000 1.001 50 S HN 0.604 nan 8.310 nan 0.000 0.507 51 E N 3.148 123.083 120.200 -0.442 0.000 2.204 51 E HA -0.122 4.232 4.350 0.008 0.000 0.194 51 E C 1.851 178.187 176.600 -0.440 0.000 0.989 51 E CA 0.804 56.813 56.400 -0.652 0.000 0.824 51 E CB -0.051 28.833 29.700 -1.361 0.000 0.756 51 E HN 0.675 nan 8.360 nan 0.000 0.477 52 Q N 0.634 120.264 119.800 -0.283 0.000 2.119 52 Q HA -0.105 4.239 4.340 0.008 0.000 0.201 52 Q C 1.702 177.352 176.000 -0.584 0.000 0.972 52 Q CA 1.638 57.288 55.803 -0.255 0.000 0.847 52 Q CB -0.241 28.445 28.738 -0.088 0.000 0.903 52 Q HN 0.388 nan 8.270 nan 0.000 0.433 53 N N -1.172 116.969 118.700 -0.931 0.000 2.104 53 N HA -0.161 4.584 4.740 0.008 0.000 0.190 53 N C 1.508 176.771 175.510 -0.412 0.000 1.024 53 N CA 1.109 53.697 53.050 -0.771 0.000 0.853 53 N CB -0.039 38.187 38.487 -0.435 0.000 1.008 53 N HN 0.265 nan 8.380 nan 0.000 0.424 54 L N 0.037 121.038 121.223 -0.369 0.000 2.093 54 L HA -0.104 4.240 4.340 0.008 0.000 0.208 54 L C 2.289 179.091 176.870 -0.114 0.000 1.085 54 L CA 0.549 55.207 54.840 -0.304 0.000 0.755 54 L CB -0.311 41.594 42.059 -0.257 0.000 0.904 54 L HN 0.098 nan 8.230 nan 0.000 0.435 55 V N -0.113 119.712 119.914 -0.148 0.000 2.307 55 V HA -0.270 3.854 4.120 0.008 0.000 0.245 55 V C 1.989 178.111 176.094 0.047 0.000 1.045 55 V CA 1.944 64.270 62.300 0.043 0.000 1.024 55 V CB -0.466 31.352 31.823 -0.010 0.000 0.651 55 V HN 0.434 nan 8.190 nan 0.000 0.449 56 D N -0.863 119.522 120.400 -0.026 0.000 2.234 56 D HA -0.071 4.573 4.640 0.008 0.000 0.205 56 D C 1.795 178.092 176.300 -0.004 0.000 0.962 56 D CA 1.410 55.427 54.000 0.028 0.000 0.855 56 D CB -0.115 40.756 40.800 0.120 0.000 0.951 56 D HN 0.518 nan 8.370 nan 0.000 0.500 57 c N -0.079 118.446 118.600 -0.125 0.000 3.364 57 c HA 0.156 4.731 4.570 0.008 0.000 0.340 57 c C 1.806 175.704 174.090 -0.319 0.000 1.336 57 c CA -0.192 56.037 56.329 -0.166 0.000 1.778 57 c CB -0.479 41.962 42.510 -0.115 0.000 2.398 57 c HN 0.237 nan 8.230 nan 0.000 0.667 58 S N 0.890 116.336 115.700 -0.423 0.000 2.677 58 S HA 0.257 4.731 4.470 0.008 0.000 0.246 58 S C 1.427 175.941 174.600 -0.143 0.000 1.005 58 S CA 0.550 58.559 58.200 -0.319 0.000 1.062 58 S CB -0.281 62.722 63.200 -0.327 0.000 0.778 58 S HN 0.547 nan 8.310 nan 0.000 0.461 59 G N 3.235 111.975 108.800 -0.100 0.000 2.459 59 G HA2 -0.103 3.861 3.960 0.008 0.000 0.217 59 G HA3 -0.103 3.861 3.960 0.008 0.000 0.217 59 G C -0.674 174.163 174.900 -0.105 0.000 1.183 59 G CA 0.666 45.712 45.100 -0.091 0.000 0.776 59 G HN 0.527 nan 8.290 nan 0.000 0.552 60 P HA -0.108 nan 4.420 nan 0.000 0.216 60 P C 1.652 178.871 177.300 -0.136 0.000 1.150 60 P CA 1.207 64.268 63.100 -0.065 0.000 0.843 60 P CB -0.007 31.692 31.700 -0.003 0.000 0.787 61 Q N -2.037 117.671 119.800 -0.153 0.000 2.369 61 Q HA 0.163 4.507 4.340 0.008 0.000 0.206 61 Q C 1.537 177.093 176.000 -0.739 0.000 0.963 61 Q CA 1.397 57.019 55.803 -0.302 0.000 0.894 61 Q CB -0.585 28.073 28.738 -0.132 0.000 0.965 61 Q HN 0.319 nan 8.270 nan 0.000 0.475 62 G N -1.220 107.252 108.800 -0.548 0.000 2.227 62 G HA2 -0.170 3.795 3.960 0.008 0.000 0.168 62 G HA3 -0.170 3.795 3.960 0.008 0.000 0.168 62 G C -0.058 174.677 174.900 -0.275 0.000 1.006 62 G CA -0.431 44.317 45.100 -0.587 0.000 0.684 62 G HN 0.184 nan 8.290 nan 0.000 0.489 63 N N 0.772 119.303 118.700 -0.283 0.000 2.467 63 N HA 0.451 5.195 4.740 0.008 0.000 0.262 63 N C 0.419 175.759 175.510 -0.284 0.000 1.234 63 N CA 0.181 52.980 53.050 -0.418 0.000 0.952 63 N CB 0.755 38.818 38.487 -0.708 0.000 1.158 63 N HN 0.436 nan 8.380 nan 0.000 0.463 64 E N 0.081 120.106 120.200 -0.291 0.000 2.989 64 E HA 0.251 4.606 4.350 0.008 0.000 0.207 64 E C 0.907 177.534 176.600 0.046 0.000 0.989 64 E CA -0.478 55.864 56.400 -0.097 0.000 1.186 64 E CB 0.082 29.731 29.700 -0.085 0.000 1.141 64 E HN 0.814 nan 8.360 nan 0.000 0.454 65 G N 0.932 109.828 108.800 0.161 0.000 2.651 65 G HA2 -0.433 3.532 3.960 0.008 0.000 0.315 65 G HA3 -0.433 3.532 3.960 0.008 0.000 0.315 65 G C 1.121 176.251 174.900 0.384 0.000 1.258 65 G CA 0.428 45.712 45.100 0.308 0.000 1.002 65 G HN 0.466 nan 8.290 nan 0.000 0.551 66 c N 1.243 119.977 118.600 0.223 0.000 2.539 66 c HA 0.199 4.773 4.570 0.008 0.000 0.271 66 c C 2.218 176.416 174.090 0.180 0.000 1.412 66 c CA 1.074 57.522 56.329 0.198 0.000 1.729 66 c CB -2.114 40.464 42.510 0.113 0.000 1.739 66 c HN 0.575 nan 8.230 nan 0.000 0.570 67 N N -0.121 118.680 118.700 0.167 0.000 2.220 67 N HA 0.368 5.112 4.740 0.008 0.000 0.195 67 N C 0.561 176.130 175.510 0.099 0.000 1.123 67 N CA 0.602 53.714 53.050 0.103 0.000 0.874 67 N CB 0.523 39.038 38.487 0.048 0.000 0.995 67 N HN 0.503 nan 8.380 nan 0.000 0.498 68 G N -1.162 107.741 108.800 0.172 0.000 2.347 68 G HA2 0.402 4.367 3.960 0.008 0.000 0.477 68 G HA3 0.402 4.367 3.960 0.008 0.000 0.477 68 G C -0.872 173.718 174.900 -0.517 0.000 1.349 68 G CA -0.604 44.522 45.100 0.044 0.000 1.000 68 G HN 0.396 nan 8.290 nan 0.000 0.605 69 G N -1.566 106.726 108.800 -0.846 0.000 2.322 69 G HA2 0.637 4.602 3.960 0.008 0.000 0.295 69 G HA3 0.637 4.602 3.960 0.008 0.000 0.295 69 G C -1.605 172.838 174.900 -0.761 0.000 1.369 69 G CA -0.374 43.956 45.100 -1.284 0.000 0.821 69 G HN 1.231 nan 8.290 nan 0.000 0.536 70 L N 0.230 121.055 121.223 -0.664 0.000 2.354 70 L HA 0.448 4.792 4.340 0.008 0.000 0.269 70 L C 1.256 177.889 176.870 -0.395 0.000 1.005 70 L CA -1.073 53.458 54.840 -0.514 0.000 0.819 70 L CB 2.084 43.635 42.059 -0.847 0.000 1.311 70 L HN 0.609 nan 8.230 nan 0.000 0.423 71 M N 0.303 119.674 119.600 -0.382 0.000 2.086 71 M HA -0.149 4.335 4.480 0.008 0.000 0.261 71 M C 1.395 177.100 176.300 -0.992 0.000 1.067 71 M CA 1.672 56.615 55.300 -0.595 0.000 1.116 71 M CB -0.391 31.908 32.600 -0.501 0.000 1.348 71 M HN 0.551 nan 8.290 nan 0.000 0.407 72 D N -0.838 119.080 120.400 -0.804 0.000 2.182 72 D HA -0.179 4.466 4.640 0.008 0.000 0.201 72 D C 2.048 178.070 176.300 -0.463 0.000 0.986 72 D CA 1.394 54.850 54.000 -0.907 0.000 0.847 72 D CB -0.382 39.714 40.800 -1.174 0.000 0.942 72 D HN 0.521 nan 8.370 nan 0.000 0.467 73 Y N 0.775 120.831 120.300 -0.407 0.000 2.242 73 Y HA -0.143 4.411 4.550 0.007 0.000 0.291 73 Y C 2.572 178.396 175.900 -0.127 0.000 1.137 73 Y CA 0.369 58.331 58.100 -0.228 0.000 1.181 73 Y CB 0.043 38.337 38.460 -0.277 0.000 0.989 73 Y HN -0.042 nan 8.280 nan 0.000 0.527 74 A N 0.487 123.280 122.820 -0.044 0.000 1.873 74 A HA -0.156 4.169 4.320 0.008 0.000 0.215 74 A C 1.762 179.432 177.584 0.143 0.000 1.186 74 A CA 1.307 53.373 52.037 0.048 0.000 0.616 74 A CB -1.058 17.935 19.000 -0.012 0.000 0.823 74 A HN 0.372 nan 8.150 nan 0.000 0.442 75 F N -0.029 119.987 119.950 0.109 0.000 2.171 75 F HA -0.143 4.388 4.527 0.008 0.000 0.300 75 F C 2.492 178.406 175.800 0.191 0.000 1.090 75 F CA 1.433 59.515 58.000 0.137 0.000 1.293 75 F CB -1.138 37.943 39.000 0.134 0.000 1.013 75 F HN 0.315 nan 8.300 nan 0.000 0.486 76 Q N -0.530 119.490 119.800 0.367 0.000 2.167 76 Q HA -0.228 4.116 4.340 0.008 0.000 0.202 76 Q C 2.141 178.253 176.000 0.187 0.000 0.970 76 Q CA 1.488 57.475 55.803 0.306 0.000 0.855 76 Q CB -0.719 28.198 28.738 0.299 0.000 0.911 76 Q HN 0.545 nan 8.270 nan 0.000 0.438 77 Y N -0.846 119.503 120.300 0.081 0.000 2.163 77 Y HA -0.133 4.422 4.550 0.009 0.000 0.288 77 Y C 1.799 177.699 175.900 0.001 0.000 1.136 77 Y CA 1.528 59.638 58.100 0.016 0.000 1.147 77 Y CB -0.344 38.116 38.460 0.000 0.000 0.987 77 Y HN -0.032 nan 8.280 nan 0.000 0.509 78 V N 1.363 121.271 119.914 -0.011 0.000 2.287 78 V HA -0.371 3.754 4.120 0.008 0.000 0.248 78 V C 2.494 178.495 176.094 -0.156 0.000 1.053 78 V CA 2.409 64.639 62.300 -0.116 0.000 1.027 78 V CB -0.897 30.999 31.823 0.121 0.000 0.646 78 V HN 0.587 nan 8.190 nan 0.000 0.447 79 Q N -0.139 119.640 119.800 -0.035 0.000 1.993 79 Q HA -0.266 4.078 4.340 0.008 0.000 0.202 79 Q C 2.013 177.954 176.000 -0.099 0.000 0.984 79 Q CA 2.267 58.050 55.803 -0.033 0.000 0.837 79 Q CB -0.254 28.506 28.738 0.037 0.000 0.902 79 Q HN 0.597 nan 8.270 nan 0.000 0.423 80 D N 0.128 120.460 120.400 -0.113 0.000 2.158 80 D HA -0.166 4.479 4.640 0.008 0.000 0.197 80 D C 1.486 177.654 176.300 -0.220 0.000 0.995 80 D CA 1.350 55.271 54.000 -0.132 0.000 0.846 80 D CB -0.369 40.370 40.800 -0.102 0.000 0.941 80 D HN 0.314 nan 8.370 nan 0.000 0.456 81 N N -0.651 117.797 118.700 -0.419 0.000 2.424 81 N HA -0.009 4.736 4.740 0.008 0.000 0.178 81 N C 1.131 176.467 175.510 -0.290 0.000 1.060 81 N CA 1.182 53.920 53.050 -0.519 0.000 0.901 81 N CB 0.286 38.080 38.487 -1.155 0.000 0.979 81 N HN 0.160 nan 8.380 nan 0.000 0.451 82 G N -1.758 106.925 108.800 -0.195 0.000 2.162 82 G HA2 -0.097 3.867 3.960 0.008 0.000 0.260 82 G HA3 -0.097 3.867 3.960 0.008 0.000 0.260 82 G C 0.373 175.260 174.900 -0.022 0.000 0.976 82 G CA 0.547 45.603 45.100 -0.074 0.000 0.655 82 G HN 0.861 nan 8.290 nan 0.000 0.533 83 G N -1.864 106.877 108.800 -0.098 0.000 2.313 83 G HA2 0.620 4.584 3.960 0.008 0.000 0.295 83 G HA3 0.620 4.584 3.960 0.008 0.000 0.295 83 G C -2.040 172.866 174.900 0.010 0.000 1.322 83 G CA 0.033 45.156 45.100 0.039 0.000 0.837 83 G HN 1.456 nan 8.290 nan 0.000 0.539 84 L N 0.289 121.635 121.223 0.205 0.000 2.513 84 L HA 0.640 4.984 4.340 0.008 0.000 0.261 84 L C -1.238 175.824 176.870 0.321 0.000 0.945 84 L CA -0.682 54.313 54.840 0.257 0.000 0.848 84 L CB 2.156 44.316 42.059 0.170 0.000 1.334 84 L HN 0.585 nan 8.230 nan 0.000 0.407 85 D N 1.263 121.898 120.400 0.391 0.000 2.358 85 D HA 0.400 5.044 4.640 0.008 0.000 0.244 85 D C -0.022 176.403 176.300 0.207 0.000 1.163 85 D CA 0.054 54.257 54.000 0.337 0.000 0.945 85 D CB 1.245 42.318 40.800 0.456 0.000 1.152 85 D HN 0.623 nan 8.370 nan 0.000 0.451 86 S N -0.246 115.560 115.700 0.176 0.000 2.614 86 S HA 0.060 4.535 4.470 0.008 0.000 0.265 86 S C 1.103 175.761 174.600 0.096 0.000 1.303 86 S CA -0.490 57.773 58.200 0.107 0.000 1.000 86 S CB 1.562 64.809 63.200 0.080 0.000 0.935 86 S HN 0.421 nan 8.310 nan 0.000 0.551 87 E N 0.790 121.023 120.200 0.055 0.000 2.077 87 E HA -0.197 4.158 4.350 0.008 0.000 0.193 87 E C 1.885 178.527 176.600 0.071 0.000 0.989 87 E CA 1.898 58.329 56.400 0.051 0.000 0.800 87 E CB -0.308 29.410 29.700 0.030 0.000 0.746 87 E HN 0.879 nan 8.360 nan 0.000 0.452 88 E N -0.627 119.598 120.200 0.043 0.000 2.204 88 E HA -0.146 4.209 4.350 0.008 0.000 0.194 88 E C 1.727 178.315 176.600 -0.019 0.000 0.989 88 E CA 1.268 57.677 56.400 0.016 0.000 0.824 88 E CB -0.075 29.623 29.700 -0.003 0.000 0.756 88 E HN 0.347 nan 8.360 nan 0.000 0.477 89 S N -0.899 114.785 115.700 -0.027 0.000 2.458 89 S HA -0.086 4.388 4.470 0.008 0.000 0.223 89 S C 0.492 175.095 174.600 0.005 0.000 1.019 89 S CA -0.015 58.104 58.200 -0.136 0.000 0.937 89 S CB 0.159 63.206 63.200 -0.255 0.000 0.788 89 S HN 0.310 nan 8.310 nan 0.000 0.511 90 Y N 3.184 123.476 120.300 -0.013 0.000 2.535 90 Y HA 0.510 5.064 4.550 0.007 0.000 0.351 90 Y C -2.988 172.935 175.900 0.039 0.000 1.050 90 Y CA -3.468 54.651 58.100 0.031 0.000 1.168 90 Y CB 1.021 39.528 38.460 0.079 0.000 1.116 90 Y HN 0.136 nan 8.280 nan 0.000 0.654 91 P HA 0.054 nan 4.420 nan 0.000 0.274 91 P C -0.833 176.602 177.300 0.224 0.000 1.237 91 P CA -0.097 63.118 63.100 0.190 0.000 0.793 91 P CB 1.204 32.974 31.700 0.118 0.000 0.977 92 Y N 1.157 121.493 120.300 0.059 0.000 2.402 92 Y HA 0.082 4.635 4.550 0.005 0.000 0.333 92 Y C 1.208 177.147 175.900 0.064 0.000 1.076 92 Y CA 0.445 58.573 58.100 0.047 0.000 1.299 92 Y CB 0.557 39.061 38.460 0.074 0.000 1.197 92 Y HN 0.429 nan 8.280 nan 0.000 0.517 93 E N 3.990 123.928 120.200 -0.436 0.000 2.490 93 E HA 0.321 4.675 4.350 0.008 0.000 0.209 93 E C 0.867 177.156 176.600 -0.519 0.000 0.971 93 E CA 0.427 56.627 56.400 -0.333 0.000 0.988 93 E CB 0.478 30.092 29.700 -0.144 0.000 1.029 93 E HN 0.780 nan 8.360 nan 0.000 0.496 94 A N 1.134 123.333 122.820 -1.036 0.000 2.887 94 A HA -0.197 4.128 4.320 0.008 0.000 0.257 94 A C 0.582 178.023 177.584 -0.239 0.000 1.372 94 A CA 1.284 52.904 52.037 -0.696 0.000 0.879 94 A CB -2.588 16.169 19.000 -0.405 0.000 1.082 94 A HN 0.382 nan 8.150 nan 0.000 0.703 95 T N -2.966 111.476 114.554 -0.186 0.000 2.841 95 T HA 0.644 4.999 4.350 0.008 0.000 0.296 95 T C -0.675 174.008 174.700 -0.028 0.000 1.166 95 T CA -0.608 61.452 62.100 -0.067 0.000 1.007 95 T CB 1.360 70.199 68.868 -0.048 0.000 1.253 95 T HN 0.346 nan 8.240 nan 0.000 0.511 96 E N 1.533 121.738 120.200 0.008 0.000 2.217 96 E HA 0.252 4.606 4.350 0.008 0.000 0.279 96 E C -0.181 176.437 176.600 0.029 0.000 1.068 96 E CA -0.196 56.222 56.400 0.030 0.000 0.882 96 E CB 0.610 30.333 29.700 0.039 0.000 1.039 96 E HN 0.401 nan 8.360 nan 0.000 0.418 97 E N 1.045 121.274 120.200 0.049 0.000 2.299 97 E HA 0.199 4.553 4.350 0.008 0.000 0.260 97 E C -0.323 176.323 176.600 0.077 0.000 0.944 97 E CA -0.704 55.732 56.400 0.060 0.000 0.815 97 E CB 1.501 31.249 29.700 0.080 0.000 1.252 97 E HN 0.490 nan 8.360 nan 0.000 0.418 98 S N -0.516 115.224 115.700 0.068 0.000 2.558 98 S HA -0.038 4.436 4.470 0.008 0.000 0.288 98 S C 0.669 175.344 174.600 0.125 0.000 1.318 98 S CA -0.720 57.524 58.200 0.075 0.000 1.056 98 S CB 0.139 63.371 63.200 0.052 0.000 0.853 98 S HN 0.606 nan 8.310 nan 0.000 0.505 99 c N 4.243 122.924 118.600 0.136 0.000 2.592 99 c HA 0.189 4.764 4.570 0.008 0.000 0.408 99 c C 1.084 175.314 174.090 0.234 0.000 1.436 99 c CA -0.093 56.362 56.329 0.211 0.000 1.595 99 c CB -1.566 41.051 42.510 0.178 0.000 2.487 99 c HN 0.998 nan 8.230 nan 0.000 0.610 100 K N 4.544 125.147 120.400 0.338 0.000 2.593 100 K HA 0.072 4.396 4.320 0.008 0.000 0.208 100 K C -0.283 176.398 176.600 0.135 0.000 1.051 100 K CA -0.294 56.016 56.287 0.039 0.000 1.111 100 K CB 0.173 32.425 32.500 -0.412 0.000 0.849 100 K HN 0.796 nan 8.250 nan 0.000 0.479 101 Y N 2.335 122.820 120.300 0.308 0.000 2.650 101 Y HA -0.010 4.544 4.550 0.007 0.000 0.331 101 Y C -0.267 175.735 175.900 0.169 0.000 1.165 101 Y CA -0.167 58.130 58.100 0.330 0.000 1.473 101 Y CB 0.185 38.842 38.460 0.328 0.000 1.224 101 Y HN 0.032 nan 8.280 nan 0.000 0.533 102 N N 8.999 127.371 118.700 -0.546 0.000 2.524 102 N HA 0.301 5.046 4.740 0.008 0.000 0.261 102 N C -2.268 172.720 175.510 -0.870 0.000 0.998 102 N CA -2.512 50.179 53.050 -0.598 0.000 0.915 102 N CB 1.806 40.135 38.487 -0.262 0.000 1.187 102 N HN 0.359 nan 8.380 nan 0.000 0.507 103 P HA -0.150 nan 4.420 nan 0.000 0.223 103 P C 0.936 178.063 177.300 -0.289 0.000 1.144 103 P CA 0.929 63.755 63.100 -0.456 0.000 0.783 103 P CB 0.535 32.147 31.700 -0.147 0.000 0.771 104 K N -0.360 119.774 120.400 -0.442 0.000 2.283 104 K HA -0.126 4.199 4.320 0.008 0.000 0.202 104 K C 0.953 177.273 176.600 -0.467 0.000 1.048 104 K CA 1.051 57.040 56.287 -0.496 0.000 0.948 104 K CB -0.270 31.804 32.500 -0.711 0.000 0.742 104 K HN 0.209 nan 8.250 nan 0.000 0.458 105 Y N -0.108 120.153 120.300 -0.065 0.000 2.584 105 Y HA 0.199 4.754 4.550 0.008 0.000 0.254 105 Y C 0.366 176.296 175.900 0.051 0.000 1.177 105 Y CA -0.897 57.201 58.100 -0.004 0.000 1.216 105 Y CB 0.934 39.397 38.460 0.005 0.000 1.172 105 Y HN -0.100 nan 8.280 nan 0.000 0.529 106 S N 1.431 117.219 115.700 0.146 0.000 2.525 106 S HA 0.109 4.584 4.470 0.008 0.000 0.285 106 S C 0.966 175.658 174.600 0.153 0.000 1.283 106 S CA -0.096 58.227 58.200 0.207 0.000 1.072 106 S CB 0.591 63.923 63.200 0.220 0.000 0.867 106 S HN 0.355 nan 8.310 nan 0.000 0.492 107 V N 2.340 122.344 119.914 0.150 0.000 3.432 107 V HA 0.760 4.885 4.120 0.008 0.000 0.298 107 V C 0.318 176.465 176.094 0.088 0.000 1.464 107 V CA 0.279 62.643 62.300 0.107 0.000 1.046 107 V CB -0.672 31.211 31.823 0.100 0.000 0.887 107 V HN 0.890 nan 8.190 nan 0.000 0.441 108 A N 1.403 124.283 122.820 0.100 0.000 2.569 108 A HA 0.912 5.237 4.320 0.008 0.000 0.290 108 A C -0.830 176.796 177.584 0.069 0.000 1.136 108 A CA -0.255 51.829 52.037 0.078 0.000 0.710 108 A CB 1.661 20.711 19.000 0.082 0.000 1.303 108 A HN 0.751 nan 8.150 nan 0.000 0.413 109 N N -0.476 118.253 118.700 0.049 0.000 3.127 109 N HA 0.593 5.337 4.740 0.008 0.000 0.239 109 N C -2.241 173.285 175.510 0.027 0.000 1.407 109 N CA -0.565 52.505 53.050 0.033 0.000 0.891 109 N CB 1.835 40.336 38.487 0.022 0.000 1.447 109 N HN 0.650 nan 8.380 nan 0.000 0.507 110 D N -1.859 118.555 120.400 0.022 0.000 2.643 110 D HA 0.312 4.957 4.640 0.008 0.000 0.283 110 D C -0.724 175.581 176.300 0.009 0.000 1.242 110 D CA -0.488 53.521 54.000 0.016 0.000 0.863 110 D CB 1.311 42.125 40.800 0.023 0.000 1.382 110 D HN 0.592 nan 8.370 nan 0.000 0.444 111 T N -2.552 112.000 114.554 -0.004 0.000 3.415 111 T HA 0.629 4.983 4.350 0.008 0.000 0.282 111 T C 0.741 175.418 174.700 -0.039 0.000 1.007 111 T CA 0.257 62.346 62.100 -0.019 0.000 0.958 111 T CB -0.786 68.065 68.868 -0.028 0.000 1.171 111 T HN 1.481 nan 8.240 nan 0.000 0.500 112 G N 1.513 110.315 108.800 0.003 0.000 2.409 112 G HA2 0.291 4.256 3.960 0.008 0.000 0.421 112 G HA3 0.291 4.256 3.960 0.008 0.000 0.421 112 G C -0.945 173.960 174.900 0.008 0.000 1.259 112 G CA -0.454 44.628 45.100 -0.029 0.000 1.011 112 G HN 1.049 nan 8.290 nan 0.000 0.497 113 F N -2.667 117.235 119.950 -0.079 0.000 2.692 113 F HA 0.892 5.424 4.527 0.009 0.000 0.320 113 F C -0.494 175.142 175.800 -0.273 0.000 1.123 113 F CA -1.571 56.308 58.000 -0.202 0.000 0.961 113 F CB 1.608 40.622 39.000 0.023 0.000 1.383 113 F HN 0.658 nan 8.300 nan 0.000 0.483 114 V N 1.267 121.019 119.914 -0.269 0.000 2.525 114 V HA 0.323 4.448 4.120 0.008 0.000 0.299 114 V C -1.317 174.688 176.094 -0.149 0.000 1.034 114 V CA -0.705 61.378 62.300 -0.363 0.000 0.863 114 V CB 1.589 32.967 31.823 -0.742 0.000 0.999 114 V HN 0.698 nan 8.190 nan 0.000 0.423 115 D N 4.583 125.015 120.400 0.053 0.000 2.264 115 D HA 0.386 5.031 4.640 0.008 0.000 0.250 115 D C -0.095 176.233 176.300 0.046 0.000 1.113 115 D CA -0.221 53.828 54.000 0.082 0.000 0.871 115 D CB 1.813 42.687 40.800 0.124 0.000 1.167 115 D HN 0.184 nan 8.370 nan 0.000 0.447 116 I N 3.131 123.740 120.570 0.065 0.000 2.472 116 I HA 0.188 4.363 4.170 0.008 0.000 0.290 116 I C -1.881 174.267 176.117 0.051 0.000 1.016 116 I CA -2.177 59.172 61.300 0.082 0.000 1.348 116 I CB 0.153 38.216 38.000 0.105 0.000 1.417 116 I HN -0.005 nan 8.210 nan 0.000 0.521 117 P HA 0.070 nan 4.420 nan 0.000 0.267 117 P C -0.380 176.939 177.300 0.032 0.000 1.200 117 P CA -0.224 62.899 63.100 0.038 0.000 0.772 117 P CB 0.273 31.998 31.700 0.042 0.000 0.855 118 K N 2.629 123.043 120.400 0.023 0.000 2.989 118 K HA 0.037 4.362 4.320 0.008 0.000 0.264 118 K C -0.026 176.591 176.600 0.027 0.000 1.228 118 K CA 0.268 56.564 56.287 0.016 0.000 1.186 118 K CB -0.514 31.991 32.500 0.009 0.000 1.409 118 K HN 0.494 nan 8.250 nan 0.000 0.271 119 Q N -0.467 119.356 119.800 0.039 0.000 2.340 119 Q HA 0.145 4.490 4.340 0.008 0.000 0.276 119 Q C -0.026 176.027 176.000 0.088 0.000 1.048 119 Q CA -0.579 55.260 55.803 0.060 0.000 0.832 119 Q CB 1.972 30.744 28.738 0.056 0.000 1.373 119 Q HN 0.153 nan 8.270 nan 0.000 0.409 120 E N 1.274 121.558 120.200 0.139 0.000 2.153 120 E HA -0.234 4.120 4.350 0.008 0.000 0.194 120 E C 1.368 178.119 176.600 0.251 0.000 0.988 120 E CA 1.064 57.625 56.400 0.268 0.000 0.811 120 E CB 0.199 30.128 29.700 0.382 0.000 0.746 120 E HN 0.435 nan 8.360 nan 0.000 0.466 121 K N 1.017 121.498 120.400 0.136 0.000 2.103 121 K HA -0.151 4.173 4.320 0.008 0.000 0.207 121 K C 2.049 178.707 176.600 0.097 0.000 1.048 121 K CA 1.246 57.583 56.287 0.084 0.000 0.930 121 K CB -0.060 32.468 32.500 0.047 0.000 0.716 121 K HN 0.072 nan 8.250 nan 0.000 0.444 122 A N 1.011 123.889 122.820 0.097 0.000 1.929 122 A HA -0.075 4.249 4.320 0.008 0.000 0.216 122 A C 1.976 179.626 177.584 0.110 0.000 1.176 122 A CA 0.897 52.989 52.037 0.091 0.000 0.628 122 A CB -0.470 18.575 19.000 0.074 0.000 0.816 122 A HN 0.365 nan 8.150 nan 0.000 0.444 123 L N -0.533 120.755 121.223 0.109 0.000 2.017 123 L HA -0.120 4.224 4.340 0.008 0.000 0.208 123 L C 2.438 179.447 176.870 0.231 0.000 1.073 123 L CA 2.498 57.375 54.840 0.061 0.000 0.745 123 L CB -0.671 41.258 42.059 -0.217 0.000 0.894 123 L HN 0.522 nan 8.230 nan 0.000 0.432 124 M N -0.378 119.465 119.600 0.405 0.000 2.088 124 M HA -0.341 4.144 4.480 0.008 0.000 0.256 124 M C 2.372 178.782 176.300 0.184 0.000 1.071 124 M CA 2.670 58.098 55.300 0.213 0.000 1.097 124 M CB -0.321 32.214 32.600 -0.110 0.000 1.315 124 M HN 0.394 nan 8.290 nan 0.000 0.406 125 K N -0.096 120.388 120.400 0.141 0.000 2.026 125 K HA -0.172 4.152 4.320 0.008 0.000 0.208 125 K C 1.757 178.449 176.600 0.153 0.000 1.048 125 K CA 1.734 58.101 56.287 0.134 0.000 0.929 125 K CB -0.379 32.180 32.500 0.099 0.000 0.713 125 K HN 0.413 nan 8.250 nan 0.000 0.439 126 A N 1.063 123.969 122.820 0.144 0.000 1.902 126 A HA -0.069 4.256 4.320 0.008 0.000 0.217 126 A C 2.292 179.949 177.584 0.121 0.000 1.181 126 A CA 1.595 53.689 52.037 0.096 0.000 0.623 126 A CB -0.589 18.477 19.000 0.110 0.000 0.818 126 A HN 0.194 nan 8.150 nan 0.000 0.443 127 V N -0.229 119.838 119.914 0.255 0.000 2.427 127 V HA -0.211 3.914 4.120 0.008 0.000 0.248 127 V C 2.998 179.414 176.094 0.537 0.000 1.051 127 V CA 1.824 64.372 62.300 0.414 0.000 1.048 127 V CB -1.114 31.051 31.823 0.569 0.000 0.666 127 V HN 0.600 nan 8.190 nan 0.000 0.456 128 A N 0.373 123.454 122.820 0.434 0.000 1.969 128 A HA -0.175 4.150 4.320 0.008 0.000 0.218 128 A C 2.432 180.223 177.584 0.346 0.000 1.169 128 A CA 2.367 54.614 52.037 0.350 0.000 0.635 128 A CB -0.561 18.616 19.000 0.294 0.000 0.810 128 A HN 0.639 nan 8.150 nan 0.000 0.445 129 T N -4.861 109.847 114.554 0.256 0.000 3.046 129 T HA 0.116 4.471 4.350 0.008 0.000 0.242 129 T C 1.595 176.337 174.700 0.070 0.000 1.018 129 T CA 1.081 63.279 62.100 0.164 0.000 1.131 129 T CB -0.181 68.740 68.868 0.088 0.000 0.904 129 T HN -0.002 nan 8.240 nan 0.000 0.459 130 V N 1.172 121.053 119.914 -0.056 0.000 2.575 130 V HA 0.550 4.674 4.120 0.008 0.000 0.242 130 V C 1.667 177.497 176.094 -0.441 0.000 1.045 130 V CA 1.185 63.314 62.300 -0.286 0.000 1.065 130 V CB -0.502 30.966 31.823 -0.593 0.000 0.717 130 V HN 1.065 nan 8.190 nan 0.000 0.467 131 G N -0.448 108.018 108.800 -0.556 0.000 2.331 131 G HA2 0.004 3.968 3.960 0.008 0.000 0.402 131 G HA3 0.004 3.968 3.960 0.008 0.000 0.402 131 G C -3.221 171.379 174.900 -0.499 0.000 1.275 131 G CA -0.831 43.539 45.100 -1.217 0.000 1.003 131 G HN 0.107 nan 8.290 nan 0.000 0.500 132 P HA 0.352 nan 4.420 nan 0.000 0.263 132 P C -0.105 177.215 177.300 0.034 0.000 1.175 132 P CA 0.114 63.229 63.100 0.025 0.000 0.761 132 P CB 0.314 32.063 31.700 0.082 0.000 0.794 133 I N 1.578 122.205 120.570 0.095 0.000 2.474 133 I HA 0.208 4.382 4.170 0.008 0.000 0.294 133 I C 0.483 176.661 176.117 0.102 0.000 1.005 133 I CA -0.647 60.717 61.300 0.107 0.000 1.113 133 I CB 1.354 39.410 38.000 0.094 0.000 1.289 133 I HN 0.167 nan 8.210 nan 0.000 0.436 134 S N 4.938 120.729 115.700 0.150 0.000 2.528 134 S HA 0.542 5.017 4.470 0.008 0.000 0.277 134 S C 0.066 174.680 174.600 0.024 0.000 1.297 134 S CA -0.540 57.722 58.200 0.104 0.000 1.052 134 S CB 0.962 64.283 63.200 0.202 0.000 0.917 134 S HN 0.500 nan 8.310 nan 0.000 0.492 135 V N -0.158 119.725 119.914 -0.052 0.000 3.078 135 V HA 1.030 5.155 4.120 0.008 0.000 0.311 135 V C -0.470 175.543 176.094 -0.136 0.000 1.138 135 V CA -1.302 60.937 62.300 -0.101 0.000 1.007 135 V CB 1.526 33.261 31.823 -0.147 0.000 1.045 135 V HN 0.893 nan 8.190 nan 0.000 0.432 136 A N 3.205 125.944 122.820 -0.136 0.000 2.355 136 A HA 1.010 5.334 4.320 0.008 0.000 0.324 136 A C -0.506 176.998 177.584 -0.134 0.000 1.117 136 A CA -0.636 51.314 52.037 -0.145 0.000 0.785 136 A CB 1.358 20.284 19.000 -0.124 0.000 1.254 136 A HN 1.970 nan 8.150 nan 0.000 0.453 137 I N -1.732 118.756 120.570 -0.137 0.000 2.969 137 I HA 0.557 4.732 4.170 0.008 0.000 0.307 137 I C -1.126 174.909 176.117 -0.138 0.000 1.149 137 I CA -0.881 60.336 61.300 -0.138 0.000 1.008 137 I CB 2.277 40.176 38.000 -0.169 0.000 1.232 137 I HN 0.478 nan 8.210 nan 0.000 0.435 138 D N 3.802 124.128 120.400 -0.123 0.000 2.416 138 D HA 0.402 5.047 4.640 0.008 0.000 0.240 138 D C 0.735 176.948 176.300 -0.146 0.000 1.250 138 D CA 0.075 54.023 54.000 -0.086 0.000 0.967 138 D CB 1.176 41.972 40.800 -0.007 0.000 1.059 138 D HN 0.697 nan 8.370 nan 0.000 0.512 139 A N 2.923 125.576 122.820 -0.278 0.000 2.275 139 A HA 0.303 4.627 4.320 0.008 0.000 0.212 139 A C 1.540 179.028 177.584 -0.160 0.000 1.201 139 A CA 0.100 51.794 52.037 -0.572 0.000 0.843 139 A CB 0.090 18.644 19.000 -0.743 0.000 0.873 139 A HN 0.510 nan 8.150 nan 0.000 0.492 140 G N 0.793 109.488 108.800 -0.175 0.000 3.003 140 G HA2 0.419 4.384 3.960 0.008 0.000 0.266 140 G HA3 0.419 4.384 3.960 0.008 0.000 0.266 140 G C -0.240 174.346 174.900 -0.522 0.000 0.755 140 G CA -0.002 44.940 45.100 -0.264 0.000 2.061 140 G HN 0.536 nan 8.290 nan 0.000 0.599 141 H N 0.231 119.393 119.070 0.153 0.000 3.029 141 H HA 0.126 4.686 4.556 0.007 0.000 0.358 141 H C 0.107 175.616 175.328 0.301 0.000 1.129 141 H CA -0.728 55.455 56.048 0.224 0.000 1.230 141 H CB 1.901 31.831 29.762 0.281 0.000 1.827 141 H HN 0.188 nan 8.280 nan 0.000 0.530 142 E N 1.145 121.588 120.200 0.405 0.000 2.086 142 E HA -0.190 4.164 4.350 0.008 0.000 0.200 142 E C 1.879 178.831 176.600 0.587 0.000 1.012 142 E CA 2.051 58.740 56.400 0.482 0.000 0.812 142 E CB -0.166 29.807 29.700 0.456 0.000 0.743 142 E HN 0.667 nan 8.360 nan 0.000 0.453 143 S N 0.043 116.069 115.700 0.543 0.000 2.419 143 S HA -0.150 4.324 4.470 0.008 0.000 0.233 143 S C 1.998 176.992 174.600 0.656 0.000 1.016 143 S CA 0.946 59.486 58.200 0.567 0.000 0.974 143 S CB -0.538 62.964 63.200 0.503 0.000 0.786 143 S HN 0.256 nan 8.310 nan 0.000 0.492 144 F N 1.400 121.632 119.950 0.470 0.000 2.149 144 F HA 0.180 4.713 4.527 0.009 0.000 0.294 144 F C 1.884 177.960 175.800 0.460 0.000 1.095 144 F CA 0.568 58.715 58.000 0.246 0.000 1.276 144 F CB -0.242 38.819 39.000 0.102 0.000 1.023 144 F HN 0.118 nan 8.300 nan 0.000 0.480 145 L N -0.351 121.117 121.223 0.409 0.000 2.043 145 L HA -0.222 4.123 4.340 0.008 0.000 0.212 145 L C 1.426 178.277 176.870 -0.030 0.000 1.075 145 L CA 1.862 56.748 54.840 0.077 0.000 0.752 145 L CB -1.399 40.352 42.059 -0.514 0.000 0.891 145 L HN 0.120 nan 8.230 nan 0.000 0.432 146 F N -2.986 117.135 119.950 0.285 0.000 2.684 146 F HA 0.148 4.673 4.527 -0.003 0.000 0.298 146 F C 0.543 176.337 175.800 -0.010 0.000 1.120 146 F CA -0.961 57.112 58.000 0.122 0.000 1.332 146 F CB -0.564 38.497 39.000 0.103 0.000 0.986 146 F HN -0.122 nan 8.300 nan 0.000 0.524 147 Y N 2.214 122.441 120.300 -0.121 0.000 2.511 147 Y HA 0.142 4.697 4.550 0.008 0.000 0.332 147 Y C 0.738 176.295 175.900 -0.572 0.000 1.177 147 Y CA 0.034 57.929 58.100 -0.341 0.000 1.422 147 Y CB 0.631 38.744 38.460 -0.579 0.000 1.271 147 Y HN 0.103 nan 8.280 nan 0.000 0.550 148 K N 2.729 122.393 120.400 -1.227 0.000 2.567 148 K HA 0.204 4.529 4.320 0.008 0.000 0.199 148 K C -0.546 175.425 176.600 -1.049 0.000 1.412 148 K CA -0.004 55.684 56.287 -0.999 0.000 1.020 148 K CB 0.870 33.091 32.500 -0.466 0.000 1.487 148 K HN 0.535 nan 8.250 nan 0.000 0.531 149 E N -0.788 118.882 120.200 -0.884 0.000 2.390 149 E HA 0.521 4.876 4.350 0.008 0.000 0.277 149 E C -0.800 175.716 176.600 -0.142 0.000 0.939 149 E CA 0.048 56.182 56.400 -0.443 0.000 0.769 149 E CB 2.303 31.858 29.700 -0.241 0.000 1.251 149 E HN 0.271 nan 8.360 nan 0.000 0.450 150 G N 1.208 110.014 108.800 0.010 0.000 2.660 150 G HA2 -0.188 3.777 3.960 0.008 0.000 0.247 150 G HA3 -0.188 3.777 3.960 0.008 0.000 0.247 150 G C -0.767 174.251 174.900 0.197 0.000 1.328 150 G CA -0.522 44.630 45.100 0.087 0.000 0.884 150 G HN 0.507 nan 8.290 nan 0.000 0.531 151 I N 0.871 121.529 120.570 0.147 0.000 2.337 151 I HA 0.232 4.407 4.170 0.008 0.000 0.291 151 I C 0.395 176.670 176.117 0.263 0.000 1.046 151 I CA -0.497 60.908 61.300 0.175 0.000 1.324 151 I CB 0.897 38.985 38.000 0.146 0.000 1.409 151 I HN 0.505 nan 8.210 nan 0.000 0.494 152 Y N 8.131 128.515 120.300 0.141 0.000 2.569 152 Y HA 0.165 4.720 4.550 0.009 0.000 0.332 152 Y C -1.034 175.018 175.900 0.253 0.000 1.120 152 Y CA 0.029 58.220 58.100 0.153 0.000 1.416 152 Y CB 0.200 38.647 38.460 -0.022 0.000 1.210 152 Y HN 0.398 nan 8.280 nan 0.000 0.528 153 F N 6.232 125.872 119.950 -0.516 0.000 2.585 153 F HA 0.378 4.909 4.527 0.007 0.000 0.319 153 F C -1.551 173.979 175.800 -0.450 0.000 1.165 153 F CA -0.755 56.937 58.000 -0.513 0.000 0.949 153 F CB 1.304 40.080 39.000 -0.374 0.000 1.218 153 F HN 0.470 nan 8.300 nan 0.000 0.453 154 E N 8.333 128.124 120.200 -0.682 0.000 2.235 154 E HA 0.488 4.843 4.350 0.008 0.000 0.252 154 E C -2.448 173.871 176.600 -0.469 0.000 0.886 154 E CA -2.613 53.492 56.400 -0.492 0.000 0.767 154 E CB 1.776 31.189 29.700 -0.478 0.000 1.205 154 E HN 0.257 nan 8.360 nan 0.000 0.421 155 P HA -0.151 nan 4.420 nan 0.000 0.216 155 P C 0.294 177.520 177.300 -0.123 0.000 1.154 155 P CA 1.281 64.317 63.100 -0.106 0.000 0.865 155 P CB 0.298 32.030 31.700 0.052 0.000 0.789 156 D N -2.198 118.115 120.400 -0.145 0.000 2.325 156 D HA 0.000 4.645 4.640 0.008 0.000 0.234 156 D C -0.193 176.029 176.300 -0.131 0.000 1.122 156 D CA -0.191 53.763 54.000 -0.077 0.000 0.850 156 D CB -0.690 40.125 40.800 0.025 0.000 0.921 156 D HN 0.023 nan 8.370 nan 0.000 0.513 157 c N 0.003 118.415 118.600 -0.314 0.000 2.652 157 c HA 0.438 5.013 4.570 0.008 0.000 0.412 157 c C 0.552 174.547 174.090 -0.157 0.000 1.294 157 c CA -0.358 55.785 56.329 -0.311 0.000 2.127 157 c CB 0.170 42.309 42.510 -0.618 0.000 2.691 157 c HN 0.301 nan 8.230 nan 0.000 0.615 158 S N 1.914 117.581 115.700 -0.056 0.000 2.489 158 S HA 0.342 4.817 4.470 0.008 0.000 0.291 158 S C 0.591 175.145 174.600 -0.077 0.000 1.151 158 S CA -0.461 57.709 58.200 -0.048 0.000 1.082 158 S CB 1.224 64.420 63.200 -0.007 0.000 1.019 158 S HN 0.823 nan 8.310 nan 0.000 0.492 159 S N 3.556 119.221 115.700 -0.059 0.000 2.556 159 S HA 0.191 4.665 4.470 0.008 0.000 0.216 159 S C 0.787 175.367 174.600 -0.033 0.000 0.970 159 S CA -0.188 57.985 58.200 -0.045 0.000 0.912 159 S CB 0.028 63.217 63.200 -0.019 0.000 0.790 159 S HN 0.819 nan 8.310 nan 0.000 0.504 160 E N 0.535 120.716 120.200 -0.032 0.000 2.467 160 E HA 0.100 4.454 4.350 0.008 0.000 0.213 160 E C -0.742 175.837 176.600 -0.035 0.000 0.823 160 E CA 0.091 56.474 56.400 -0.028 0.000 1.233 160 E CB 0.511 30.200 29.700 -0.019 0.000 1.233 160 E HN 0.162 nan 8.360 nan 0.000 0.585 161 D N 1.481 121.859 120.400 -0.035 0.000 2.458 161 D HA 0.246 4.890 4.640 0.008 0.000 0.258 161 D C -0.650 175.622 176.300 -0.047 0.000 1.134 161 D CA -0.115 53.861 54.000 -0.039 0.000 0.915 161 D CB 0.820 41.601 40.800 -0.031 0.000 1.028 161 D HN -0.028 nan 8.370 nan 0.000 0.508 162 M N 1.235 120.801 119.600 -0.057 0.000 2.314 162 M HA 0.216 4.701 4.480 0.008 0.000 0.342 162 M C 0.825 177.092 176.300 -0.056 0.000 1.171 162 M CA -0.354 54.907 55.300 -0.065 0.000 1.098 162 M CB 1.276 33.829 32.600 -0.079 0.000 1.559 162 M HN 0.023 nan 8.290 nan 0.000 0.459 163 D N -1.236 119.140 120.400 -0.041 0.000 2.539 163 D HA 0.107 4.751 4.640 0.008 0.000 0.232 163 D C -0.596 175.747 176.300 0.072 0.000 1.256 163 D CA -0.015 53.981 54.000 -0.006 0.000 0.810 163 D CB -0.056 40.732 40.800 -0.020 0.000 1.090 163 D HN 0.588 nan 8.370 nan 0.000 0.519 164 H N -0.011 118.997 119.070 -0.104 0.000 3.096 164 H HA 0.588 5.149 4.556 0.009 0.000 0.335 164 H C -0.515 174.735 175.328 -0.131 0.000 0.990 164 H CA -0.568 55.414 56.048 -0.110 0.000 1.393 164 H CB 1.647 31.300 29.762 -0.181 0.000 1.742 164 H HN 0.036 nan 8.280 nan 0.000 0.501 165 G N 3.850 112.406 108.800 -0.407 0.000 2.355 165 G HA2 0.514 4.478 3.960 0.008 0.000 0.276 165 G HA3 0.514 4.478 3.960 0.008 0.000 0.276 165 G C -0.330 174.225 174.900 -0.574 0.000 1.198 165 G CA 0.226 45.110 45.100 -0.361 0.000 0.876 165 G HN 0.674 nan 8.290 nan 0.000 0.478 166 V N 0.734 120.407 119.914 -0.401 0.000 3.105 166 V HA 0.855 4.979 4.120 0.008 0.000 0.311 166 V C -0.874 175.129 176.094 -0.152 0.000 1.282 166 V CA -1.390 60.713 62.300 -0.328 0.000 1.065 166 V CB 1.730 33.360 31.823 -0.321 0.000 1.136 166 V HN 0.655 nan 8.190 nan 0.000 0.469 167 L N 0.613 121.781 121.223 -0.092 0.000 2.404 167 L HA 0.722 5.067 4.340 0.008 0.000 0.272 167 L C -0.813 176.099 176.870 0.069 0.000 0.980 167 L CA -0.291 54.549 54.840 0.000 0.000 0.836 167 L CB 1.727 43.797 42.059 0.018 0.000 1.238 167 L HN 0.616 nan 8.230 nan 0.000 0.408 168 V N 6.008 125.977 119.914 0.093 0.000 2.427 168 V HA 0.145 4.270 4.120 0.008 0.000 0.268 168 V C 0.917 177.174 176.094 0.272 0.000 1.046 168 V CA 0.187 62.598 62.300 0.186 0.000 0.970 168 V CB 1.239 33.129 31.823 0.112 0.000 1.001 168 V HN 0.678 nan 8.190 nan 0.000 0.476 169 V N 2.152 122.269 119.914 0.340 0.000 3.483 169 V HA 0.822 4.947 4.120 0.008 0.000 0.301 169 V C 0.673 176.985 176.094 0.363 0.000 1.389 169 V CA 0.657 63.190 62.300 0.389 0.000 1.101 169 V CB -0.287 31.757 31.823 0.369 0.000 0.971 169 V HN 1.034 nan 8.190 nan 0.000 0.434 170 G N -0.003 109.006 108.800 0.349 0.000 2.327 170 G HA2 0.474 4.439 3.960 0.008 0.000 0.291 170 G HA3 0.474 4.439 3.960 0.008 0.000 0.291 170 G C -1.537 173.558 174.900 0.326 0.000 1.290 170 G CA -0.091 45.109 45.100 0.168 0.000 0.857 170 G HN 1.168 nan 8.290 nan 0.000 0.520 171 Y N -2.351 117.966 120.300 0.028 0.000 2.656 171 Y HA 0.884 5.438 4.550 0.007 0.000 0.334 171 Y C 0.250 175.915 175.900 -0.393 0.000 1.179 171 Y CA -0.436 57.556 58.100 -0.180 0.000 1.050 171 Y CB 1.128 39.403 38.460 -0.309 0.000 1.308 171 Y HN 1.946 nan 8.280 nan 0.000 0.456 172 G N 0.510 108.952 108.800 -0.597 0.000 2.510 172 G HA2 0.580 4.545 3.960 0.008 0.000 0.277 172 G HA3 0.580 4.545 3.960 0.008 0.000 0.277 172 G C -2.095 172.420 174.900 -0.642 0.000 1.223 172 G CA -0.334 44.391 45.100 -0.625 0.000 0.887 172 G HN 1.370 nan 8.290 nan 0.000 0.485 173 F N -1.142 118.562 119.950 -0.411 0.000 2.665 173 F HA 0.720 5.252 4.527 0.008 0.000 0.308 173 F C -0.904 174.995 175.800 0.164 0.000 1.112 173 F CA -1.364 56.573 58.000 -0.106 0.000 0.972 173 F CB 1.361 40.299 39.000 -0.104 0.000 1.295 173 F HN 0.339 nan 8.300 nan 0.000 0.440 174 E N 1.690 122.103 120.200 0.355 0.000 2.223 174 E HA 0.128 4.482 4.350 0.008 0.000 0.282 174 E C 0.684 177.428 176.600 0.241 0.000 1.046 174 E CA 0.407 56.929 56.400 0.205 0.000 0.857 174 E CB 1.767 31.566 29.700 0.164 0.000 1.055 174 E HN 0.839 nan 8.360 nan 0.000 0.409 175 S N 2.686 118.458 115.700 0.121 0.000 2.402 175 S HA -0.178 4.297 4.470 0.008 0.000 0.229 175 S C 1.795 176.457 174.600 0.104 0.000 1.021 175 S CA 1.744 60.045 58.200 0.168 0.000 0.974 175 S CB -0.331 62.923 63.200 0.090 0.000 0.800 175 S HN 0.620 nan 8.310 nan 0.000 0.484 176 T N 1.124 115.716 114.554 0.064 0.000 2.443 176 T HA -0.110 4.244 4.350 0.008 0.000 0.248 176 T C 0.681 175.415 174.700 0.058 0.000 1.247 176 T CA 0.916 63.042 62.100 0.044 0.000 1.261 176 T CB -1.218 67.663 68.868 0.021 0.000 0.867 176 T HN 0.547 nan 8.240 nan 0.000 0.394 177 E N 2.617 122.859 120.200 0.070 0.000 2.328 177 E HA 0.303 4.658 4.350 0.008 0.000 0.265 177 E C -0.349 176.309 176.600 0.096 0.000 1.057 177 E CA -0.024 56.417 56.400 0.068 0.000 0.916 177 E CB 0.325 30.066 29.700 0.067 0.000 0.993 177 E HN 0.661 nan 8.360 nan 0.000 0.446 178 S N 2.962 118.693 115.700 0.051 0.000 2.386 178 S HA 0.212 4.687 4.470 0.008 0.000 0.152 178 S C -0.484 174.106 174.600 -0.017 0.000 1.511 178 S CA -0.744 57.471 58.200 0.026 0.000 1.246 178 S CB 0.778 63.995 63.200 0.028 0.000 1.338 178 S HN 0.480 nan 8.310 nan 0.000 0.409 179 D N 2.021 122.403 120.400 -0.030 0.000 2.410 179 D HA 0.110 4.755 4.640 0.008 0.000 0.218 179 D C -0.752 175.509 176.300 -0.066 0.000 1.359 179 D CA 0.215 54.186 54.000 -0.049 0.000 1.348 179 D CB 0.256 41.026 40.800 -0.050 0.000 1.797 179 D HN 0.521 nan 8.370 nan 0.000 0.409 180 N N 2.309 120.962 118.700 -0.077 0.000 2.851 180 N HA 0.157 4.902 4.740 0.008 0.000 0.248 180 N C -0.066 175.420 175.510 -0.040 0.000 1.221 180 N CA -0.115 52.882 53.050 -0.088 0.000 0.847 180 N CB 0.944 39.327 38.487 -0.173 0.000 1.150 180 N HN 0.259 nan 8.380 nan 0.000 0.507 181 N N 0.089 118.788 118.700 -0.001 0.000 2.220 181 N HA 0.017 4.761 4.740 0.008 0.000 0.195 181 N C 0.080 175.682 175.510 0.153 0.000 1.123 181 N CA 0.151 53.248 53.050 0.080 0.000 0.874 181 N CB 0.747 39.286 38.487 0.087 0.000 0.995 181 N HN 0.243 nan 8.380 nan 0.000 0.498 182 K N 0.309 120.746 120.400 0.062 0.000 2.087 182 K HA 0.359 4.684 4.320 0.008 0.000 0.255 182 K C -1.025 175.593 176.600 0.030 0.000 0.988 182 K CA -0.696 55.579 56.287 -0.019 0.000 0.915 182 K CB 1.033 33.442 32.500 -0.151 0.000 1.043 182 K HN 0.172 nan 8.250 nan 0.000 0.457 183 Y N -2.373 117.898 120.300 -0.049 0.000 2.581 183 Y HA 0.443 4.999 4.550 0.009 0.000 0.337 183 Y C -1.747 174.123 175.900 -0.049 0.000 1.108 183 Y CA -1.723 56.373 58.100 -0.007 0.000 1.033 183 Y CB 0.406 38.929 38.460 0.104 0.000 1.318 183 Y HN 0.514 nan 8.280 nan 0.000 0.459 184 W N 3.423 124.941 121.300 0.363 0.000 2.272 184 W HA 0.517 5.181 4.660 0.007 0.000 0.318 184 W C -0.601 176.202 176.519 0.474 0.000 1.255 184 W CA -0.630 56.918 57.345 0.340 0.000 1.200 184 W CB 1.211 30.824 29.460 0.254 0.000 1.170 184 W HN 0.514 nan 8.180 nan 0.000 0.549 185 L N 5.040 126.659 121.223 0.661 0.000 2.283 185 L HA 0.472 4.817 4.340 0.008 0.000 0.287 185 L C -0.715 176.437 176.870 0.470 0.000 1.073 185 L CA -0.382 54.776 54.840 0.530 0.000 0.822 185 L CB 0.254 42.560 42.059 0.411 0.000 1.186 185 L HN 0.196 nan 8.230 nan 0.000 0.436 186 V N 5.926 126.102 119.914 0.436 0.000 2.409 186 V HA 0.358 4.483 4.120 0.008 0.000 0.291 186 V C 0.054 176.254 176.094 0.176 0.000 1.020 186 V CA -0.898 61.580 62.300 0.295 0.000 0.848 186 V CB 1.535 33.496 31.823 0.230 0.000 0.990 186 V HN 0.678 nan 8.190 nan 0.000 0.430 187 K N 4.290 124.686 120.400 -0.007 0.000 2.312 187 K HA 0.275 4.599 4.320 0.008 0.000 0.287 187 K C -0.192 176.208 176.600 -0.333 0.000 1.062 187 K CA -0.238 55.773 56.287 -0.460 0.000 0.934 187 K CB 0.547 32.864 32.500 -0.306 0.000 1.027 187 K HN 0.699 nan 8.250 nan 0.000 0.478 188 N N 0.828 119.291 118.700 -0.394 0.000 2.530 188 N HA 0.207 4.951 4.740 0.008 0.000 0.283 188 N C -0.671 174.570 175.510 -0.448 0.000 1.238 188 N CA -0.518 52.256 53.050 -0.460 0.000 0.971 188 N CB 1.387 39.481 38.487 -0.655 0.000 1.195 188 N HN 0.499 nan 8.380 nan 0.000 0.583 189 S N -0.553 114.816 115.700 -0.551 0.000 2.668 189 S HA 0.285 4.760 4.470 0.008 0.000 0.244 189 S C -0.629 173.827 174.600 -0.240 0.000 1.140 189 S CA -0.662 57.260 58.200 -0.463 0.000 1.134 189 S CB -0.528 62.303 63.200 -0.615 0.000 0.954 189 S HN 0.527 nan 8.310 nan 0.000 0.490 190 W N 2.266 123.347 121.300 -0.366 0.000 2.862 190 W HA 0.623 5.292 4.660 0.015 0.000 0.426 190 W C 1.084 177.513 176.519 -0.150 0.000 0.950 190 W CA -0.563 56.588 57.345 -0.324 0.000 2.150 190 W CB -0.337 28.805 29.460 -0.529 0.000 1.161 190 W HN 0.740 nan 8.180 nan 0.000 0.696 191 G N 1.639 110.475 108.800 0.060 0.000 2.814 191 G HA2 -0.310 3.654 3.960 0.008 0.000 0.677 191 G HA3 -0.310 3.654 3.960 0.008 0.000 0.677 191 G C 0.707 175.692 174.900 0.142 0.000 1.429 191 G CA -0.014 45.132 45.100 0.075 0.000 0.868 191 G HN 0.356 nan 8.290 nan 0.000 0.553 192 E N -0.616 119.656 120.200 0.121 0.000 2.435 192 E HA 0.124 4.479 4.350 0.008 0.000 0.195 192 E C 1.479 178.169 176.600 0.149 0.000 1.029 192 E CA 1.434 57.918 56.400 0.141 0.000 0.865 192 E CB 0.074 29.838 29.700 0.107 0.000 0.833 192 E HN 0.488 nan 8.360 nan 0.000 0.510 193 E N 0.064 120.355 120.200 0.152 0.000 2.489 193 E HA 0.082 4.437 4.350 0.008 0.000 0.193 193 E C -0.908 175.798 176.600 0.176 0.000 1.057 193 E CA 0.172 56.647 56.400 0.126 0.000 0.866 193 E CB -0.073 29.686 29.700 0.098 0.000 0.916 193 E HN 0.429 nan 8.360 nan 0.000 0.500 194 W N 0.721 122.053 121.300 0.054 0.000 2.496 194 W HA 0.472 5.131 4.660 -0.001 0.000 0.327 194 W C 1.038 177.591 176.519 0.056 0.000 1.086 194 W CA 0.421 57.807 57.345 0.069 0.000 1.222 194 W CB 0.673 30.227 29.460 0.158 0.000 1.304 194 W HN 0.236 nan 8.180 nan 0.000 0.547 195 G N 4.111 112.322 108.800 -0.983 0.000 2.566 195 G HA2 -0.335 3.630 3.960 0.008 0.000 0.280 195 G HA3 -0.335 3.630 3.960 0.008 0.000 0.280 195 G C -0.258 174.411 174.900 -0.385 0.000 1.225 195 G CA 0.433 44.952 45.100 -0.968 0.000 0.966 195 G HN 0.716 nan 8.290 nan 0.000 0.560 196 M N 2.029 121.547 119.600 -0.137 0.000 2.664 196 M HA 0.447 4.931 4.480 0.008 0.000 0.332 196 M C 1.286 177.658 176.300 0.119 0.000 1.354 196 M CA 0.927 56.210 55.300 -0.028 0.000 1.399 196 M CB 0.377 32.981 32.600 0.006 0.000 1.224 196 M HN 2.121 nan 8.290 nan 0.000 0.479 197 G N 1.245 110.104 108.800 0.097 0.000 2.249 197 G HA2 -0.186 3.778 3.960 0.008 0.000 0.273 197 G HA3 -0.186 3.778 3.960 0.008 0.000 0.273 197 G C 0.768 175.835 174.900 0.278 0.000 1.036 197 G CA 0.461 45.660 45.100 0.166 0.000 0.824 197 G HN 1.209 nan 8.290 nan 0.000 0.504 198 G N -2.832 106.144 108.800 0.292 0.000 2.175 198 G HA2 -0.225 3.740 3.960 0.008 0.000 0.244 198 G HA3 -0.225 3.740 3.960 0.008 0.000 0.244 198 G C 0.268 175.325 174.900 0.261 0.000 0.982 198 G CA 0.735 46.027 45.100 0.320 0.000 0.641 198 G HN 1.240 nan 8.290 nan 0.000 0.527 199 Y N -1.065 119.403 120.300 0.280 0.000 2.496 199 Y HA 0.720 5.274 4.550 0.007 0.000 0.331 199 Y C 0.373 176.453 175.900 0.299 0.000 1.140 199 Y CA -0.473 57.780 58.100 0.255 0.000 1.166 199 Y CB 2.287 40.836 38.460 0.148 0.000 1.249 199 Y HN 0.356 nan 8.280 nan 0.000 0.479 200 V N 2.516 122.672 119.914 0.403 0.000 2.841 200 V HA 0.471 4.595 4.120 0.008 0.000 0.310 200 V C -1.550 174.652 176.094 0.179 0.000 1.090 200 V CA -1.175 61.230 62.300 0.176 0.000 0.930 200 V CB 1.967 33.717 31.823 -0.123 0.000 1.014 200 V HN 0.718 nan 8.190 nan 0.000 0.425 201 K N 7.139 127.596 120.400 0.096 0.000 2.268 201 K HA 0.515 4.840 4.320 0.008 0.000 0.276 201 K C -0.582 176.165 176.600 0.244 0.000 1.080 201 K CA -0.424 55.931 56.287 0.114 0.000 0.910 201 K CB 0.965 33.293 32.500 -0.287 0.000 1.163 201 K HN 0.547 nan 8.250 nan 0.000 0.465 202 M N 2.149 121.992 119.600 0.406 0.000 2.216 202 M HA 0.209 4.693 4.480 0.008 0.000 0.356 202 M C 0.362 176.968 176.300 0.510 0.000 1.205 202 M CA -0.672 54.922 55.300 0.490 0.000 1.122 202 M CB 1.087 33.994 32.600 0.511 0.000 1.571 202 M HN 0.631 nan 8.290 nan 0.000 0.464 203 A N 3.964 127.040 122.820 0.426 0.000 2.561 203 A HA 0.060 4.384 4.320 0.008 0.000 0.251 203 A C 0.295 178.078 177.584 0.331 0.000 1.062 203 A CA 0.354 52.573 52.037 0.304 0.000 0.761 203 A CB -0.231 18.880 19.000 0.185 0.000 0.986 203 A HN 0.811 nan 8.150 nan 0.000 0.510 204 K N 2.246 122.719 120.400 0.122 0.000 2.156 204 K HA 0.344 4.668 4.320 0.008 0.000 0.254 204 K C -0.682 175.904 176.600 -0.023 0.000 0.950 204 K CA -0.492 55.732 56.287 -0.104 0.000 0.849 204 K CB 0.622 32.676 32.500 -0.744 0.000 1.100 204 K HN 0.698 nan 8.250 nan 0.000 0.434 205 D N 2.554 122.989 120.400 0.058 0.000 2.723 205 D HA -0.165 4.480 4.640 0.008 0.000 0.236 205 D C -0.779 175.572 176.300 0.085 0.000 1.138 205 D CA 0.838 54.870 54.000 0.053 0.000 0.676 205 D CB -0.443 40.326 40.800 -0.052 0.000 1.069 205 D HN 0.622 nan 8.370 nan 0.000 0.430 206 R N 0.580 121.183 120.500 0.171 0.000 2.989 206 R HA 0.217 4.561 4.340 0.008 0.000 0.340 206 R C 0.502 176.944 176.300 0.237 0.000 1.205 206 R CA -0.720 55.496 56.100 0.195 0.000 1.235 206 R CB 0.756 31.210 30.300 0.257 0.000 1.394 206 R HN 0.071 nan 8.270 nan 0.000 0.598 207 R N 2.265 122.868 120.500 0.171 0.000 3.264 207 R HA -0.229 4.115 4.340 0.008 0.000 0.251 207 R C -0.623 175.773 176.300 0.160 0.000 0.971 207 R CA 0.673 56.860 56.100 0.145 0.000 0.658 207 R CB -1.363 29.009 30.300 0.122 0.000 1.095 207 R HN 0.725 nan 8.270 nan 0.000 0.443 208 N N 0.299 119.114 118.700 0.191 0.000 2.708 208 N HA -0.237 4.507 4.740 0.008 0.000 0.255 208 N C -0.648 174.964 175.510 0.169 0.000 1.046 208 N CA 1.453 54.608 53.050 0.175 0.000 0.715 208 N CB -0.915 37.630 38.487 0.097 0.000 0.895 208 N HN 0.613 nan 8.380 nan 0.000 0.545 209 H N 0.747 119.906 119.070 0.148 0.000 3.004 209 H HA 0.220 4.781 4.556 0.007 0.000 0.316 209 H C 1.157 176.523 175.328 0.063 0.000 1.014 209 H CA 1.444 57.545 56.048 0.088 0.000 1.454 209 H CB 0.148 29.997 29.762 0.143 0.000 1.472 209 H HN 0.471 nan 8.280 nan 0.000 0.571 210 c N 3.378 121.728 118.600 -0.417 0.000 4.326 210 c HA -0.178 4.397 4.570 0.008 0.000 0.284 210 c C 1.707 175.731 174.090 -0.110 0.000 1.419 210 c CA 1.163 57.336 56.329 -0.259 0.000 1.920 210 c CB -2.295 40.118 42.510 -0.161 0.000 1.306 210 c HN 1.439 nan 8.230 nan 0.000 0.786 211 G N -0.468 108.290 108.800 -0.069 0.000 2.153 211 G HA2 -0.355 3.610 3.960 0.008 0.000 0.252 211 G HA3 -0.355 3.610 3.960 0.008 0.000 0.252 211 G C 0.560 175.421 174.900 -0.064 0.000 0.994 211 G CA 0.530 45.599 45.100 -0.052 0.000 0.698 211 G HN 1.023 nan 8.290 nan 0.000 0.521 212 I N -0.090 120.444 120.570 -0.060 0.000 2.423 212 I HA 0.036 4.211 4.170 0.008 0.000 0.254 212 I C 2.473 178.465 176.117 -0.209 0.000 1.151 212 I CA 2.185 63.397 61.300 -0.146 0.000 1.421 212 I CB 0.006 37.896 38.000 -0.184 0.000 1.079 212 I HN 0.401 nan 8.210 nan 0.000 0.431 213 A N -1.218 121.521 122.820 -0.135 0.000 2.308 213 A HA 0.111 4.435 4.320 0.008 0.000 0.217 213 A C 2.081 179.628 177.584 -0.062 0.000 1.216 213 A CA 0.524 52.492 52.037 -0.115 0.000 0.864 213 A CB -0.222 18.753 19.000 -0.043 0.000 0.902 213 A HN 0.381 nan 8.150 nan 0.000 0.499 214 S N -0.372 115.293 115.700 -0.059 0.000 2.527 214 S HA 0.311 4.785 4.470 0.008 0.000 0.222 214 S C 1.004 175.573 174.600 -0.052 0.000 0.985 214 S CA 0.778 58.952 58.200 -0.044 0.000 0.921 214 S CB 0.184 63.360 63.200 -0.042 0.000 0.772 214 S HN 0.839 nan 8.310 nan 0.000 0.529 215 A N 0.848 123.627 122.820 -0.068 0.000 3.292 215 A HA 0.722 5.046 4.320 0.008 0.000 0.231 215 A C -0.072 177.474 177.584 -0.063 0.000 0.952 215 A CA -0.388 51.605 52.037 -0.072 0.000 1.044 215 A CB 0.036 18.977 19.000 -0.097 0.000 1.236 215 A HN 0.295 nan 8.150 nan 0.000 0.525 216 A N 0.929 123.727 122.820 -0.037 0.000 2.301 216 A HA 0.877 5.201 4.320 0.008 0.000 0.312 216 A C 0.403 178.025 177.584 0.062 0.000 1.182 216 A CA 0.333 52.369 52.037 -0.003 0.000 0.826 216 A CB 0.494 19.477 19.000 -0.028 0.000 1.134 216 A HN 1.720 nan 8.150 nan 0.000 0.501 217 S N 0.461 116.238 115.700 0.128 0.000 2.643 217 S HA 0.850 5.324 4.470 0.008 0.000 0.270 217 S C -1.004 173.760 174.600 0.274 0.000 1.166 217 S CA -0.530 57.767 58.200 0.162 0.000 0.815 217 S CB 1.034 64.326 63.200 0.153 0.000 1.139 217 S HN 1.814 nan 8.310 nan 0.000 0.472 218 Y N -2.435 117.909 120.300 0.073 0.000 2.592 218 Y HA 0.844 5.398 4.550 0.007 0.000 0.334 218 Y C -3.447 172.174 175.900 -0.466 0.000 1.136 218 Y CA -2.429 55.557 58.100 -0.190 0.000 1.042 218 Y CB 0.859 39.260 38.460 -0.099 0.000 1.325 218 Y HN 0.570 nan 8.280 nan 0.000 0.457 219 P HA 0.198 nan 4.420 nan 0.000 0.284 219 P C -0.550 176.683 177.300 -0.111 0.000 1.253 219 P CA -0.168 62.571 63.100 -0.602 0.000 0.800 219 P CB 1.542 32.817 31.700 -0.708 0.000 0.961 220 T N -0.063 114.443 114.554 -0.079 0.000 2.771 220 T HA 0.543 4.898 4.350 0.008 0.000 0.291 220 T C 0.441 175.135 174.700 -0.011 0.000 0.954 220 T CA -0.558 61.546 62.100 0.006 0.000 1.045 220 T CB 0.520 69.374 68.868 -0.024 0.000 0.917 220 T HN 0.382 nan 8.240 nan 0.000 0.484 221 V N 0.000 119.915 119.914 0.002 0.000 2.409 221 V HA 0.000 4.125 4.120 0.008 0.000 0.244 221 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 221 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556