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 3f5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNAcSINGNA PAEIDLRQMR TVTPIRMQGG cGSXWAFSGV AATESAYLAY DATA SEQUENCE RQQSLDLAEQ ELVDcASQHG cHGDTIPRGI EYIQHNGVVQ ESYYRYVARE DATA SEQUENCE QScRRPNAQR FGISNYcQIY PPNANKIREA LAQTHSAIAV IIGIKDLDAF DATA SEQUENCE RHYDGRTIIQ RDNGYQPNYH AVNIVGYSNA QGVDYWIVRN SWDTNWGDNG DATA SEQUENCE YGYFAANIDL MMIEEYPYVV IL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.613 174.700 -0.145 0.000 1.109 1 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 1 T CB 0.000 68.909 68.868 0.068 0.000 0.612 2 N N 1.770 120.335 118.700 -0.224 0.000 2.530 2 N HA 0.531 5.273 4.740 0.003 0.000 0.273 2 N C 0.282 175.727 175.510 -0.109 0.000 1.173 2 N CA -0.309 52.653 53.050 -0.147 0.000 0.967 2 N CB 1.065 39.463 38.487 -0.148 0.000 1.109 2 N HN 0.880 nan 8.380 nan 0.000 0.453 3 A N 1.332 124.126 122.820 -0.043 0.000 2.425 3 A HA 0.215 4.537 4.320 0.003 0.000 0.249 3 A C 0.399 177.979 177.584 -0.007 0.000 1.084 3 A CA -0.418 51.629 52.037 0.016 0.000 0.781 3 A CB 0.050 19.107 19.000 0.096 0.000 1.019 3 A HN 0.756 nan 8.150 nan 0.000 0.490 4 c N 1.787 120.388 118.600 0.000 0.000 2.676 4 c HA 0.455 5.027 4.570 0.003 0.000 0.416 4 c C 1.250 175.341 174.090 0.001 0.000 1.299 4 c CA 0.289 56.615 56.329 -0.005 0.000 2.048 4 c CB 0.092 42.605 42.510 0.004 0.000 2.713 4 c HN 0.917 nan 8.230 nan 0.000 0.624 5 S N 1.773 117.472 115.700 -0.003 0.000 2.112 5 S HA 0.544 5.016 4.470 0.003 0.000 0.151 5 S C -0.795 173.807 174.600 0.003 0.000 1.723 5 S CA -0.360 57.840 58.200 -0.001 0.000 1.263 5 S CB -0.351 62.846 63.200 -0.004 0.000 1.194 5 S HN 0.592 nan 8.310 nan 0.000 0.419 6 I N 3.210 123.785 120.570 0.009 0.000 2.460 6 I HA 0.452 4.623 4.170 0.003 0.000 0.298 6 I C -0.658 175.468 176.117 0.016 0.000 0.989 6 I CA -0.791 60.519 61.300 0.017 0.000 1.173 6 I CB 1.527 39.544 38.000 0.029 0.000 1.338 6 I HN 0.604 nan 8.210 nan 0.000 0.456 7 N N 4.687 123.397 118.700 0.017 0.000 2.354 7 N HA 0.690 5.432 4.740 0.003 0.000 0.287 7 N C -0.949 174.574 175.510 0.022 0.000 1.016 7 N CA -0.508 52.552 53.050 0.016 0.000 0.871 7 N CB 2.306 40.799 38.487 0.010 0.000 1.299 7 N HN 0.733 nan 8.380 nan 0.000 0.482 8 G N 0.777 109.594 108.800 0.027 0.000 2.690 8 G HA2 0.379 4.341 3.960 0.003 0.000 0.291 8 G HA3 0.379 4.341 3.960 0.003 0.000 0.291 8 G C -1.573 173.351 174.900 0.040 0.000 1.403 8 G CA -0.810 44.312 45.100 0.036 0.000 0.864 8 G HN 0.539 nan 8.290 nan 0.000 0.480 9 N N 0.408 119.137 118.700 0.048 0.000 2.479 9 N HA 0.524 5.266 4.740 0.003 0.000 0.261 9 N C -0.312 175.246 175.510 0.081 0.000 0.979 9 N CA -0.285 52.794 53.050 0.050 0.000 0.930 9 N CB 2.055 40.565 38.487 0.038 0.000 1.172 9 N HN 0.735 nan 8.380 nan 0.000 0.499 10 A N 3.792 126.664 122.820 0.086 0.000 2.269 10 A HA 0.481 4.803 4.320 0.003 0.000 0.302 10 A C -1.581 176.093 177.584 0.150 0.000 1.266 10 A CA -0.884 51.243 52.037 0.149 0.000 0.894 10 A CB 0.041 19.099 19.000 0.096 0.000 1.147 10 A HN 0.438 nan 8.150 nan 0.000 0.537 11 P HA 0.367 nan 4.420 nan 0.000 0.297 11 P C 0.970 178.378 177.300 0.180 0.000 1.303 11 P CA 0.167 63.340 63.100 0.122 0.000 0.753 11 P CB 0.752 32.493 31.700 0.069 0.000 1.281 12 A N -0.571 122.307 122.820 0.097 0.000 1.972 12 A HA -0.089 4.233 4.320 0.003 0.000 0.219 12 A C 0.929 178.575 177.584 0.103 0.000 1.169 12 A CA 1.337 53.432 52.037 0.096 0.000 0.635 12 A CB -0.712 18.301 19.000 0.021 0.000 0.810 12 A HN 0.748 nan 8.150 nan 0.000 0.446 13 E N -1.556 118.602 120.200 -0.070 0.000 2.352 13 E HA 0.702 5.054 4.350 0.003 0.000 0.280 13 E C -1.571 174.722 176.600 -0.512 0.000 0.930 13 E CA -0.812 55.362 56.400 -0.377 0.000 0.765 13 E CB 1.290 30.846 29.700 -0.240 0.000 1.219 13 E HN 0.146 nan 8.360 nan 0.000 0.434 14 I N 1.469 121.532 120.570 -0.844 0.000 2.619 14 I HA 0.360 4.532 4.170 0.003 0.000 0.292 14 I C -1.437 174.468 176.117 -0.354 0.000 1.100 14 I CA -0.870 60.127 61.300 -0.504 0.000 1.043 14 I CB 2.273 40.018 38.000 -0.424 0.000 1.239 14 I HN 0.569 nan 8.210 nan 0.000 0.420 15 D N 6.160 126.432 120.400 -0.214 0.000 2.476 15 D HA 0.313 4.954 4.640 0.003 0.000 0.251 15 D C 0.415 176.645 176.300 -0.115 0.000 1.291 15 D CA -0.378 53.547 54.000 -0.126 0.000 0.939 15 D CB 1.580 42.322 40.800 -0.097 0.000 1.221 15 D HN 0.409 nan 8.370 nan 0.000 0.567 16 L N 2.821 123.999 121.223 -0.075 0.000 2.362 16 L HA -0.024 4.318 4.340 0.003 0.000 0.219 16 L C 2.268 179.104 176.870 -0.056 0.000 1.134 16 L CA 0.565 55.368 54.840 -0.061 0.000 0.807 16 L CB -0.055 42.007 42.059 0.006 0.000 0.927 16 L HN 0.231 nan 8.230 nan 0.000 0.447 17 R N -0.293 120.155 120.500 -0.088 0.000 2.081 17 R HA -0.184 4.157 4.340 0.003 0.000 0.235 17 R C 2.333 178.591 176.300 -0.070 0.000 1.131 17 R CA 1.128 57.168 56.100 -0.100 0.000 0.960 17 R CB -0.339 29.837 30.300 -0.207 0.000 0.856 17 R HN 0.331 nan 8.270 nan 0.000 0.436 18 Q N 1.018 120.771 119.800 -0.080 0.000 2.123 18 Q HA -0.076 4.266 4.340 0.003 0.000 0.199 18 Q C 1.880 177.836 176.000 -0.074 0.000 0.966 18 Q CA 1.470 57.231 55.803 -0.070 0.000 0.845 18 Q CB 0.113 28.804 28.738 -0.078 0.000 0.907 18 Q HN 0.391 nan 8.270 nan 0.000 0.439 19 M N -0.131 119.409 119.600 -0.100 0.000 2.557 19 M HA 0.019 4.501 4.480 0.003 0.000 0.259 19 M C -0.025 176.239 176.300 -0.060 0.000 1.086 19 M CA 0.614 55.846 55.300 -0.113 0.000 1.096 19 M CB 0.163 32.639 32.600 -0.207 0.000 1.424 19 M HN 0.104 nan 8.290 nan 0.000 0.488 20 R N -0.101 120.377 120.500 -0.038 0.000 3.532 20 R HA -0.115 4.227 4.340 0.003 0.000 0.284 20 R C 0.261 176.566 176.300 0.010 0.000 1.140 20 R CA 0.915 57.010 56.100 -0.008 0.000 0.768 20 R CB -2.980 27.318 30.300 -0.003 0.000 1.252 20 R HN 0.527 nan 8.270 nan 0.000 0.454 21 T N -3.282 111.279 114.554 0.012 0.000 3.215 21 T HA 0.408 4.760 4.350 0.003 0.000 0.271 21 T C 0.484 175.222 174.700 0.064 0.000 1.012 21 T CA 0.197 62.320 62.100 0.040 0.000 0.899 21 T CB 0.496 69.389 68.868 0.041 0.000 1.089 21 T HN 0.230 nan 8.240 nan 0.000 0.552 22 V N -0.564 119.391 119.914 0.068 0.000 2.680 22 V HA 0.849 4.971 4.120 0.003 0.000 0.309 22 V C 0.225 176.374 176.094 0.093 0.000 1.052 22 V CA -0.823 61.537 62.300 0.100 0.000 0.908 22 V CB 1.174 33.090 31.823 0.154 0.000 1.001 22 V HN 0.436 nan 8.190 nan 0.000 0.431 23 T N 1.994 116.598 114.554 0.083 0.000 2.770 23 T HA 0.605 4.957 4.350 0.003 0.000 0.281 23 T C -2.369 172.383 174.700 0.087 0.000 0.981 23 T CA -1.333 60.805 62.100 0.063 0.000 0.955 23 T CB 0.421 69.306 68.868 0.029 0.000 1.060 23 T HN 0.695 nan 8.240 nan 0.000 0.531 24 P HA 0.226 nan 4.420 nan 0.000 0.269 24 P C -0.012 177.327 177.300 0.065 0.000 1.215 24 P CA -0.622 62.525 63.100 0.080 0.000 0.780 24 P CB 0.230 31.963 31.700 0.055 0.000 0.898 25 I N 2.865 123.471 120.570 0.060 0.000 2.775 25 I HA -0.025 4.147 4.170 0.003 0.000 0.290 25 I C 1.199 177.321 176.117 0.008 0.000 1.203 25 I CA 0.638 61.933 61.300 -0.007 0.000 1.433 25 I CB -0.154 37.824 38.000 -0.037 0.000 1.354 25 I HN 0.346 nan 8.210 nan 0.000 0.579 26 R N 5.547 126.040 120.500 -0.011 0.000 2.797 26 R HA 0.639 4.981 4.340 0.003 0.000 0.251 26 R C -0.636 175.601 176.300 -0.105 0.000 1.107 26 R CA -1.177 54.922 56.100 -0.001 0.000 1.084 26 R CB 1.016 31.398 30.300 0.136 0.000 1.205 26 R HN 0.439 nan 8.270 nan 0.000 0.515 27 M N 1.748 121.264 119.600 -0.141 0.000 2.090 27 M HA 0.153 4.634 4.480 0.003 0.000 0.277 27 M C 0.515 176.646 176.300 -0.282 0.000 0.935 27 M CA -0.174 55.026 55.300 -0.167 0.000 0.966 27 M CB 1.442 34.025 32.600 -0.028 0.000 1.635 27 M HN 0.609 nan 8.290 nan 0.000 0.446 28 Q N 3.661 123.142 119.800 -0.532 0.000 2.311 28 Q HA 0.325 4.667 4.340 0.003 0.000 0.203 28 Q C 0.955 176.995 176.000 0.066 0.000 0.954 28 Q CA 0.792 56.308 55.803 -0.478 0.000 0.885 28 Q CB -0.076 28.288 28.738 -0.622 0.000 0.963 28 Q HN 1.019 nan 8.270 nan 0.000 0.471 29 G N 0.829 109.623 108.800 -0.010 0.000 2.564 29 G HA2 -0.330 3.632 3.960 0.003 0.000 0.273 29 G HA3 -0.330 3.632 3.960 0.003 0.000 0.273 29 G C 0.320 175.200 174.900 -0.034 0.000 1.242 29 G CA -0.244 44.848 45.100 -0.013 0.000 0.951 29 G HN 0.768 nan 8.290 nan 0.000 0.564 30 G N -0.696 108.088 108.800 -0.026 0.000 3.943 30 G HA2 0.493 4.455 3.960 0.003 0.000 0.275 30 G HA3 0.493 4.455 3.960 0.003 0.000 0.275 30 G C 0.006 174.899 174.900 -0.012 0.000 1.234 30 G CA 1.034 46.112 45.100 -0.037 0.000 1.522 30 G HN 1.550 nan 8.290 nan 0.000 0.636 31 c N 0.587 119.207 118.600 0.034 0.000 2.481 31 c HA 0.715 5.287 4.570 0.003 0.000 0.324 31 c C 1.024 175.181 174.090 0.111 0.000 1.170 31 c CA -0.323 56.037 56.329 0.052 0.000 1.361 31 c CB 0.834 43.415 42.510 0.119 0.000 1.977 31 c HN 0.449 nan 8.230 nan 0.000 0.459 32 G N 4.923 113.775 108.800 0.086 0.000 3.316 32 G HA2 0.408 4.370 3.960 0.003 0.000 0.255 32 G HA3 0.408 4.370 3.960 0.003 0.000 0.255 32 G C 0.428 175.526 174.900 0.330 0.000 0.880 32 G CA 0.458 45.673 45.100 0.192 0.000 1.956 32 G HN 1.130 nan 8.290 nan 0.000 0.634 36 A N 1.233 123.346 122.820 -1.179 0.000 1.930 36 A HA 0.102 4.424 4.320 0.003 0.000 0.215 36 A C 1.778 178.968 177.584 -0.657 0.000 1.176 36 A CA 1.682 53.039 52.037 -1.133 0.000 0.632 36 A CB -1.215 16.831 19.000 -1.589 0.000 0.819 36 A HN 0.169 nan 8.150 nan 0.000 0.445 37 F N 1.262 120.902 119.950 -0.517 0.000 2.171 37 F HA -0.204 4.325 4.527 0.003 0.000 0.300 37 F C 3.000 178.640 175.800 -0.268 0.000 1.090 37 F CA 1.783 59.563 58.000 -0.367 0.000 1.293 37 F CB -0.172 38.624 39.000 -0.341 0.000 1.013 37 F HN 0.369 nan 8.300 nan 0.000 0.486 38 S N -0.396 115.246 115.700 -0.095 0.000 2.387 38 S HA -0.042 4.430 4.470 0.003 0.000 0.226 38 S C 2.337 176.893 174.600 -0.075 0.000 1.026 38 S CA 1.028 59.181 58.200 -0.077 0.000 0.972 38 S CB -1.153 62.002 63.200 -0.075 0.000 0.814 38 S HN 0.318 nan 8.310 nan 0.000 0.477 39 G N 1.146 109.875 108.800 -0.118 0.000 2.403 39 G HA2 -0.044 3.917 3.960 0.003 0.000 0.216 39 G HA3 -0.044 3.917 3.960 0.003 0.000 0.216 39 G C 1.435 176.272 174.900 -0.106 0.000 1.154 39 G CA 0.833 45.868 45.100 -0.107 0.000 0.784 39 G HN 0.462 nan 8.290 nan 0.000 0.538 40 V N 1.463 121.271 119.914 -0.176 0.000 2.427 40 V HA -0.086 4.036 4.120 0.003 0.000 0.248 40 V C 3.278 179.318 176.094 -0.091 0.000 1.051 40 V CA 1.888 64.089 62.300 -0.164 0.000 1.048 40 V CB -0.582 31.064 31.823 -0.296 0.000 0.666 40 V HN 0.454 nan 8.190 nan 0.000 0.456 41 A N -0.086 122.690 122.820 -0.072 0.000 1.930 41 A HA -0.056 4.265 4.320 0.003 0.000 0.217 41 A C 2.406 180.006 177.584 0.027 0.000 1.175 41 A CA 1.864 53.893 52.037 -0.013 0.000 0.627 41 A CB -0.627 18.373 19.000 0.000 0.000 0.815 41 A HN 0.546 nan 8.150 nan 0.000 0.443 42 A N -0.915 121.922 122.820 0.027 0.000 1.898 42 A HA -0.057 4.265 4.320 0.003 0.000 0.216 42 A C 2.310 179.947 177.584 0.089 0.000 1.181 42 A CA 2.236 54.312 52.037 0.065 0.000 0.620 42 A CB -1.183 17.855 19.000 0.064 0.000 0.819 42 A HN 0.418 nan 8.150 nan 0.000 0.442 43 T N 0.039 114.640 114.554 0.078 0.000 2.674 43 T HA -0.139 4.213 4.350 0.003 0.000 0.265 43 T C 1.785 176.616 174.700 0.218 0.000 1.039 43 T CA 1.652 63.841 62.100 0.148 0.000 1.150 43 T CB -0.316 68.622 68.868 0.116 0.000 0.864 43 T HN 0.640 nan 8.240 nan 0.000 0.427 44 E N 0.854 121.120 120.200 0.110 0.000 2.085 44 E HA -0.143 4.209 4.350 0.003 0.000 0.194 44 E C 2.465 179.151 176.600 0.145 0.000 0.994 44 E CA 1.277 57.730 56.400 0.088 0.000 0.801 44 E CB -0.204 29.495 29.700 -0.001 0.000 0.743 44 E HN 0.329 nan 8.360 nan 0.000 0.453 45 S N 0.111 115.887 115.700 0.126 0.000 2.368 45 S HA -0.156 4.316 4.470 0.003 0.000 0.225 45 S C 2.064 176.763 174.600 0.166 0.000 1.030 45 S CA 1.124 59.402 58.200 0.130 0.000 0.999 45 S CB -0.133 63.136 63.200 0.115 0.000 0.844 45 S HN 0.343 nan 8.310 nan 0.000 0.459 46 A N -0.153 122.782 122.820 0.193 0.000 1.933 46 A HA -0.005 4.317 4.320 0.003 0.000 0.218 46 A C 1.910 179.623 177.584 0.215 0.000 1.175 46 A CA 1.454 53.630 52.037 0.232 0.000 0.628 46 A CB -1.064 18.025 19.000 0.148 0.000 0.814 46 A HN 0.676 nan 8.150 nan 0.000 0.444 47 Y N -0.069 120.307 120.300 0.126 0.000 2.274 47 Y HA -0.121 4.431 4.550 0.003 0.000 0.290 47 Y C 2.173 178.128 175.900 0.092 0.000 1.145 47 Y CA 1.504 59.665 58.100 0.102 0.000 1.203 47 Y CB -0.267 38.217 38.460 0.040 0.000 0.984 47 Y HN 0.203 nan 8.280 nan 0.000 0.533 48 L N -1.340 120.008 121.223 0.208 0.000 2.044 48 L HA -0.191 4.151 4.340 0.003 0.000 0.205 48 L C 2.641 179.562 176.870 0.085 0.000 1.075 48 L CA 1.087 56.002 54.840 0.125 0.000 0.747 48 L CB -0.747 41.366 42.059 0.091 0.000 0.903 48 L HN 0.187 nan 8.230 nan 0.000 0.435 49 A N -1.070 121.792 122.820 0.070 0.000 1.930 49 A HA -0.194 4.128 4.320 0.003 0.000 0.217 49 A C 1.865 179.323 177.584 -0.209 0.000 1.175 49 A CA 1.515 53.512 52.037 -0.067 0.000 0.627 49 A CB -0.507 18.428 19.000 -0.108 0.000 0.815 49 A HN 0.417 nan 8.150 nan 0.000 0.443 50 Y N -1.731 118.579 120.300 0.017 0.000 2.522 50 Y HA 0.214 4.766 4.550 0.003 0.000 0.277 50 Y C 2.291 178.191 175.900 0.000 0.000 1.104 50 Y CA 0.660 58.752 58.100 -0.012 0.000 1.260 50 Y CB 0.387 38.813 38.460 -0.058 0.000 1.151 50 Y HN 0.130 nan 8.280 nan 0.000 0.539 51 R N -0.133 120.464 120.500 0.161 0.000 2.476 51 R HA 0.127 4.469 4.340 0.003 0.000 0.276 51 R C -0.022 176.350 176.300 0.120 0.000 0.941 51 R CA 0.120 56.301 56.100 0.135 0.000 1.088 51 R CB 0.358 30.752 30.300 0.155 0.000 1.216 51 R HN 0.221 nan 8.270 nan 0.000 0.533 52 Q N 1.058 120.919 119.800 0.102 0.000 2.457 52 Q HA -0.248 4.094 4.340 0.003 0.000 0.283 52 Q C -0.523 175.529 176.000 0.087 0.000 1.234 52 Q CA 0.852 56.702 55.803 0.078 0.000 0.877 52 Q CB -1.244 27.528 28.738 0.056 0.000 1.250 52 Q HN 0.383 nan 8.270 nan 0.000 0.481 53 Q N 0.353 120.226 119.800 0.123 0.000 2.341 53 Q HA 0.473 4.815 4.340 0.003 0.000 0.268 53 Q C -1.112 174.923 176.000 0.059 0.000 1.013 53 Q CA -0.256 55.610 55.803 0.105 0.000 0.798 53 Q CB 1.825 30.670 28.738 0.178 0.000 1.253 53 Q HN 0.130 nan 8.270 nan 0.000 0.457 54 S N 4.976 120.679 115.700 0.004 0.000 2.430 54 S HA 0.539 5.011 4.470 0.003 0.000 0.289 54 S C -0.774 173.759 174.600 -0.112 0.000 1.143 54 S CA -0.429 57.754 58.200 -0.029 0.000 1.067 54 S CB 0.067 63.259 63.200 -0.012 0.000 0.964 54 S HN 0.608 nan 8.310 nan 0.000 0.485 55 L N 3.613 124.734 121.223 -0.171 0.000 2.370 55 L HA 0.571 4.913 4.340 0.003 0.000 0.266 55 L C -0.828 175.923 176.870 -0.198 0.000 1.002 55 L CA -0.925 53.738 54.840 -0.296 0.000 0.818 55 L CB 2.065 43.783 42.059 -0.568 0.000 1.325 55 L HN 0.497 nan 8.230 nan 0.000 0.418 56 D N 2.986 123.277 120.400 -0.182 0.000 2.461 56 D HA 0.450 5.092 4.640 0.003 0.000 0.240 56 D C -0.840 175.378 176.300 -0.137 0.000 1.094 56 D CA -0.202 53.722 54.000 -0.127 0.000 0.868 56 D CB 0.837 41.592 40.800 -0.076 0.000 1.062 56 D HN 0.266 nan 8.370 nan 0.000 0.530 57 L N 1.422 122.548 121.223 -0.161 0.000 2.416 57 L HA 0.651 4.993 4.340 0.003 0.000 0.262 57 L C 0.733 177.516 176.870 -0.146 0.000 1.093 57 L CA -1.276 53.481 54.840 -0.139 0.000 0.801 57 L CB 1.352 43.322 42.059 -0.149 0.000 1.191 57 L HN 0.393 nan 8.230 nan 0.000 0.459 58 A N 0.840 123.592 122.820 -0.113 0.000 2.506 58 A HA 0.280 4.602 4.320 0.003 0.000 0.320 58 A C 0.735 178.125 177.584 -0.323 0.000 1.424 58 A CA -0.456 51.484 52.037 -0.162 0.000 1.044 58 A CB 0.014 18.966 19.000 -0.079 0.000 1.140 58 A HN 0.868 nan 8.150 nan 0.000 0.538 59 E N 1.030 120.952 120.200 -0.464 0.000 2.130 59 E HA -0.265 4.086 4.350 0.003 0.000 0.196 59 E C 1.842 178.166 176.600 -0.459 0.000 0.998 59 E CA 1.807 57.810 56.400 -0.661 0.000 0.806 59 E CB -0.060 28.870 29.700 -1.284 0.000 0.738 59 E HN 0.829 nan 8.360 nan 0.000 0.459 60 Q N 0.711 120.343 119.800 -0.280 0.000 2.170 60 Q HA -0.199 4.143 4.340 0.003 0.000 0.203 60 Q C 1.924 177.528 176.000 -0.660 0.000 0.976 60 Q CA 1.779 57.412 55.803 -0.283 0.000 0.858 60 Q CB -0.081 28.554 28.738 -0.172 0.000 0.907 60 Q HN 0.442 nan 8.270 nan 0.000 0.433 61 E N -0.956 118.690 120.200 -0.924 0.000 2.077 61 E HA -0.199 4.153 4.350 0.003 0.000 0.193 61 E C 1.486 177.763 176.600 -0.539 0.000 0.989 61 E CA 1.086 56.980 56.400 -0.843 0.000 0.800 61 E CB -0.005 29.410 29.700 -0.475 0.000 0.746 61 E HN 0.322 nan 8.360 nan 0.000 0.452 62 L N 0.175 121.092 121.223 -0.510 0.000 2.027 62 L HA -0.165 4.176 4.340 0.003 0.000 0.206 62 L C 2.445 179.186 176.870 -0.215 0.000 1.074 62 L CA 1.015 55.567 54.840 -0.481 0.000 0.745 62 L CB -0.844 40.909 42.059 -0.510 0.000 0.898 62 L HN 0.077 nan 8.230 nan 0.000 0.433 63 V N -0.229 119.554 119.914 -0.218 0.000 2.332 63 V HA -0.301 3.821 4.120 0.003 0.000 0.248 63 V C 2.077 178.205 176.094 0.057 0.000 1.055 63 V CA 1.996 64.323 62.300 0.045 0.000 1.038 63 V CB -0.527 31.307 31.823 0.018 0.000 0.651 63 V HN 0.434 nan 8.190 nan 0.000 0.450 64 D N -1.365 119.007 120.400 -0.046 0.000 2.183 64 D HA -0.047 4.595 4.640 0.003 0.000 0.205 64 D C 1.982 178.279 176.300 -0.005 0.000 0.962 64 D CA 1.339 55.348 54.000 0.016 0.000 0.849 64 D CB -0.105 40.749 40.800 0.090 0.000 0.978 64 D HN 0.472 nan 8.370 nan 0.000 0.488 65 c N 0.200 118.736 118.600 -0.106 0.000 2.535 65 c HA 0.410 4.982 4.570 0.003 0.000 0.310 65 c C 2.576 176.580 174.090 -0.143 0.000 1.344 65 c CA 0.299 56.570 56.329 -0.097 0.000 1.831 65 c CB -0.322 42.122 42.510 -0.110 0.000 2.284 65 c HN 0.304 nan 8.230 nan 0.000 0.523 66 A N -0.333 122.309 122.820 -0.297 0.000 2.021 66 A HA 0.189 4.511 4.320 0.003 0.000 0.216 66 A C 1.261 178.802 177.584 -0.072 0.000 1.163 66 A CA 1.032 52.979 52.037 -0.150 0.000 0.676 66 A CB -0.170 18.722 19.000 -0.181 0.000 0.818 66 A HN 0.443 nan 8.150 nan 0.000 0.453 67 S N -1.347 114.304 115.700 -0.081 0.000 2.568 67 S HA 0.391 4.863 4.470 0.003 0.000 0.302 67 S C 0.444 174.908 174.600 -0.226 0.000 1.082 67 S CA -0.616 57.434 58.200 -0.250 0.000 1.009 67 S CB 1.049 64.091 63.200 -0.262 0.000 1.069 67 S HN 0.298 nan 8.310 nan 0.000 0.500 68 Q N 1.664 121.222 119.800 -0.403 0.000 2.435 68 Q HA 0.039 4.381 4.340 0.003 0.000 0.207 68 Q C -0.390 175.499 176.000 -0.185 0.000 0.956 68 Q CA 0.848 56.483 55.803 -0.281 0.000 0.917 68 Q CB -0.186 28.396 28.738 -0.260 0.000 0.997 68 Q HN 0.870 nan 8.270 nan 0.000 0.497 69 H N -4.582 114.498 119.070 0.018 0.000 3.061 69 H HA 0.377 4.935 4.556 0.003 0.000 0.210 69 H C 0.809 176.238 175.328 0.169 0.000 1.326 69 H CA -0.095 56.018 56.048 0.107 0.000 1.380 69 H CB -0.578 29.220 29.762 0.059 0.000 2.147 69 H HN -0.006 nan 8.280 nan 0.000 0.562 70 G N -0.390 108.568 108.800 0.264 0.000 2.471 70 G HA2 -0.180 3.782 3.960 0.003 0.000 0.219 70 G HA3 -0.180 3.782 3.960 0.003 0.000 0.219 70 G C 0.909 176.103 174.900 0.491 0.000 1.125 70 G CA 0.945 46.316 45.100 0.451 0.000 0.775 70 G HN 0.602 nan 8.290 nan 0.000 0.548 71 c N 0.144 118.907 118.600 0.270 0.000 2.673 71 c HA 0.308 4.880 4.570 0.003 0.000 0.274 71 c C 0.944 174.882 174.090 -0.253 0.000 1.276 71 c CA -0.303 56.050 56.329 0.039 0.000 1.701 71 c CB -1.203 41.240 42.510 -0.112 0.000 1.836 71 c HN 0.530 nan 8.230 nan 0.000 0.596 72 H N -0.011 119.194 119.070 0.225 0.000 2.475 72 H HA 0.442 5.000 4.556 0.003 0.000 0.276 72 H C 1.006 176.384 175.328 0.084 0.000 1.126 72 H CA 0.827 56.942 56.048 0.111 0.000 1.023 72 H CB -0.071 29.691 29.762 0.001 0.000 1.669 72 H HN 0.388 nan 8.280 nan 0.000 0.573 73 G N 0.278 109.222 108.800 0.240 0.000 2.712 73 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 73 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 73 G C -1.189 173.555 174.900 -0.261 0.000 1.321 73 G CA -0.244 44.919 45.100 0.104 0.000 0.813 73 G HN 0.372 nan 8.290 nan 0.000 0.599 74 D N -1.606 118.341 120.400 -0.754 0.000 2.792 74 D HA 0.609 5.251 4.640 0.003 0.000 0.335 74 D C 0.668 176.615 176.300 -0.588 0.000 1.353 74 D CA 0.467 53.936 54.000 -0.886 0.000 0.839 74 D CB 1.108 40.887 40.800 -1.702 0.000 1.396 74 D HN 1.097 nan 8.370 nan 0.000 0.479 75 T N -0.678 113.607 114.554 -0.449 0.000 2.904 75 T HA 0.382 4.734 4.350 0.003 0.000 0.290 75 T C 2.047 176.669 174.700 -0.129 0.000 1.018 75 T CA -0.453 61.499 62.100 -0.246 0.000 1.075 75 T CB 0.589 69.319 68.868 -0.230 0.000 0.986 75 T HN 0.370 nan 8.240 nan 0.000 0.523 76 I N 2.030 122.517 120.570 -0.139 0.000 2.163 76 I HA -0.064 4.108 4.170 0.003 0.000 0.243 76 I C -0.628 175.286 176.117 -0.339 0.000 1.085 76 I CA 1.049 62.234 61.300 -0.192 0.000 1.347 76 I CB -1.208 36.611 38.000 -0.301 0.000 1.044 76 I HN 0.541 nan 8.210 nan 0.000 0.408 77 P HA -0.168 nan 4.420 nan 0.000 0.218 77 P C 1.472 178.612 177.300 -0.266 0.000 1.149 77 P CA 1.194 64.015 63.100 -0.465 0.000 0.817 77 P CB -0.046 31.508 31.700 -0.243 0.000 0.785 78 R N 0.089 120.492 120.500 -0.162 0.000 2.103 78 R HA -0.103 4.239 4.340 0.003 0.000 0.242 78 R C 2.247 178.584 176.300 0.061 0.000 1.142 78 R CA 2.263 58.312 56.100 -0.086 0.000 0.960 78 R CB -1.477 28.678 30.300 -0.242 0.000 0.858 78 R HN 0.177 nan 8.270 nan 0.000 0.439 79 G N -0.222 108.681 108.800 0.172 0.000 2.396 79 G HA2 -0.109 3.853 3.960 0.003 0.000 0.214 79 G HA3 -0.109 3.853 3.960 0.003 0.000 0.214 79 G C 1.508 176.412 174.900 0.007 0.000 1.166 79 G CA 0.662 45.884 45.100 0.202 0.000 0.793 79 G HN 0.305 nan 8.290 nan 0.000 0.533 80 I N 0.585 121.050 120.570 -0.174 0.000 2.252 80 I HA -0.116 4.056 4.170 0.003 0.000 0.245 80 I C 2.705 178.633 176.117 -0.315 0.000 1.102 80 I CA 1.072 62.189 61.300 -0.305 0.000 1.385 80 I CB -0.226 37.434 38.000 -0.567 0.000 1.064 80 I HN 0.235 nan 8.210 nan 0.000 0.414 81 E N 0.072 120.072 120.200 -0.333 0.000 2.110 81 E HA -0.273 4.079 4.350 0.003 0.000 0.193 81 E C 2.067 178.628 176.600 -0.064 0.000 0.988 81 E CA 1.360 57.636 56.400 -0.207 0.000 0.804 81 E CB -0.217 29.461 29.700 -0.036 0.000 0.745 81 E HN 0.509 nan 8.360 nan 0.000 0.458 82 Y N 1.364 121.636 120.300 -0.047 0.000 2.181 82 Y HA -0.227 4.325 4.550 0.003 0.000 0.288 82 Y C 1.992 177.882 175.900 -0.017 0.000 1.146 82 Y CA 1.502 59.611 58.100 0.014 0.000 1.164 82 Y CB -0.072 38.404 38.460 0.027 0.000 0.982 82 Y HN -0.058 nan 8.280 nan 0.000 0.515 83 I N 0.228 120.851 120.570 0.089 0.000 2.226 83 I HA -0.360 3.812 4.170 0.003 0.000 0.245 83 I C 2.627 178.695 176.117 -0.080 0.000 1.100 83 I CA 1.849 63.164 61.300 0.025 0.000 1.374 83 I CB -0.570 37.455 38.000 0.042 0.000 1.057 83 I HN 0.357 nan 8.210 nan 0.000 0.413 84 Q N 0.305 120.010 119.800 -0.159 0.000 2.050 84 Q HA -0.241 4.101 4.340 0.003 0.000 0.202 84 Q C 2.210 178.067 176.000 -0.238 0.000 0.980 84 Q CA 1.640 57.307 55.803 -0.227 0.000 0.840 84 Q CB 0.022 28.537 28.738 -0.373 0.000 0.898 84 Q HN 0.573 nan 8.270 nan 0.000 0.424 85 H N -0.702 118.302 119.070 -0.110 0.000 2.482 85 H HA 0.117 4.675 4.556 0.003 0.000 0.286 85 H C 1.057 176.264 175.328 -0.202 0.000 1.017 85 H CA 0.912 56.878 56.048 -0.137 0.000 1.322 85 H CB 0.435 30.118 29.762 -0.131 0.000 1.426 85 H HN 0.381 nan 8.280 nan 0.000 0.546 86 N N -0.378 118.191 118.700 -0.220 0.000 2.297 86 N HA 0.109 4.851 4.740 0.003 0.000 0.208 86 N C 0.759 176.164 175.510 -0.174 0.000 1.176 86 N CA 0.752 53.630 53.050 -0.286 0.000 0.882 86 N CB 2.367 40.445 38.487 -0.681 0.000 1.134 86 N HN 0.265 nan 8.380 nan 0.000 0.489 87 G N 1.568 110.295 108.800 -0.121 0.000 2.846 87 G HA2 -0.200 3.762 3.960 0.003 0.000 0.660 87 G HA3 -0.200 3.762 3.960 0.003 0.000 0.660 87 G C -0.894 174.040 174.900 0.057 0.000 1.464 87 G CA -0.217 44.873 45.100 -0.017 0.000 0.891 87 G HN 0.205 nan 8.290 nan 0.000 0.552 88 V N 1.198 121.186 119.914 0.123 0.000 2.789 88 V HA 0.781 4.903 4.120 0.003 0.000 0.311 88 V C 0.899 177.103 176.094 0.183 0.000 1.073 88 V CA 0.133 62.533 62.300 0.166 0.000 0.921 88 V CB 1.774 33.672 31.823 0.125 0.000 1.009 88 V HN 2.098 nan 8.190 nan 0.000 0.426 89 V N 3.870 123.891 119.914 0.178 0.000 3.336 89 V HA 0.559 4.681 4.120 0.003 0.000 0.304 89 V C 0.134 176.363 176.094 0.225 0.000 1.073 89 V CA -0.460 61.966 62.300 0.210 0.000 1.074 89 V CB 0.732 32.669 31.823 0.190 0.000 1.161 89 V HN 0.972 nan 8.190 nan 0.000 0.460 90 Q N 0.060 120.037 119.800 0.295 0.000 2.354 90 Q HA 0.148 4.490 4.340 0.003 0.000 0.244 90 Q C 0.982 177.113 176.000 0.219 0.000 0.969 90 Q CA 0.160 56.096 55.803 0.221 0.000 0.885 90 Q CB 1.015 29.915 28.738 0.270 0.000 1.241 90 Q HN 0.918 nan 8.270 nan 0.000 0.461 91 E N 1.136 121.384 120.200 0.079 0.000 2.108 91 E HA -0.291 4.061 4.350 0.003 0.000 0.203 91 E C 1.694 178.334 176.600 0.065 0.000 1.022 91 E CA 2.384 58.817 56.400 0.055 0.000 0.823 91 E CB -0.133 29.567 29.700 -0.001 0.000 0.744 91 E HN 0.688 nan 8.360 nan 0.000 0.456 92 S N -1.294 114.394 115.700 -0.020 0.000 2.442 92 S HA -0.184 4.288 4.470 0.003 0.000 0.236 92 S C 1.671 176.122 174.600 -0.248 0.000 1.007 92 S CA 1.178 59.271 58.200 -0.178 0.000 0.965 92 S CB -0.606 62.398 63.200 -0.328 0.000 0.773 92 S HN 0.451 nan 8.310 nan 0.000 0.504 93 Y N -0.757 119.592 120.300 0.081 0.000 2.457 93 Y HA 0.409 4.960 4.550 0.003 0.000 0.263 93 Y C 0.284 176.252 175.900 0.114 0.000 1.164 93 Y CA -0.353 57.793 58.100 0.078 0.000 1.274 93 Y CB 0.343 38.852 38.460 0.082 0.000 1.097 93 Y HN 0.351 nan 8.280 nan 0.000 0.523 94 Y N 0.912 121.290 120.300 0.131 0.000 2.555 94 Y HA 0.331 4.883 4.550 0.003 0.000 0.307 94 Y C -0.467 175.468 175.900 0.058 0.000 1.138 94 Y CA -1.662 56.490 58.100 0.086 0.000 1.335 94 Y CB -0.218 38.295 38.460 0.088 0.000 1.115 94 Y HN -0.125 nan 8.280 nan 0.000 0.565 95 R N 1.683 122.349 120.500 0.276 0.000 2.594 95 R HA 0.116 4.458 4.340 0.003 0.000 0.272 95 R C -0.710 175.707 176.300 0.195 0.000 1.074 95 R CA -0.451 55.756 56.100 0.177 0.000 1.105 95 R CB 0.898 31.260 30.300 0.103 0.000 1.008 95 R HN 0.610 nan 8.270 nan 0.000 0.472 96 Y N 2.480 122.805 120.300 0.041 0.000 2.465 96 Y HA 0.031 4.583 4.550 0.003 0.000 0.331 96 Y C 1.082 177.014 175.900 0.054 0.000 1.102 96 Y CA -0.066 58.052 58.100 0.030 0.000 1.358 96 Y CB 0.661 39.146 38.460 0.041 0.000 1.213 96 Y HN 0.400 nan 8.280 nan 0.000 0.525 97 V N 2.301 121.905 119.914 -0.516 0.000 3.432 97 V HA 0.452 4.574 4.120 0.003 0.000 0.298 97 V C 0.879 176.646 176.094 -0.544 0.000 1.464 97 V CA -0.014 62.058 62.300 -0.380 0.000 1.046 97 V CB -0.295 31.433 31.823 -0.158 0.000 0.887 97 V HN 1.291 nan 8.190 nan 0.000 0.441 98 A N 0.433 122.602 122.820 -1.086 0.000 2.869 98 A HA -0.204 4.118 4.320 0.003 0.000 0.280 98 A C 0.365 177.811 177.584 -0.229 0.000 1.458 98 A CA 1.731 53.414 52.037 -0.590 0.000 0.776 98 A CB -2.098 16.742 19.000 -0.267 0.000 1.028 98 A HN 0.824 nan 8.150 nan 0.000 0.547 99 R N -1.092 119.289 120.500 -0.198 0.000 2.774 99 R HA 0.509 4.851 4.340 0.003 0.000 0.272 99 R C -0.765 175.522 176.300 -0.023 0.000 1.000 99 R CA -0.929 55.128 56.100 -0.072 0.000 0.906 99 R CB 1.230 31.497 30.300 -0.055 0.000 1.227 99 R HN 0.515 nan 8.270 nan 0.000 0.468 100 E N 2.095 122.316 120.200 0.036 0.000 2.289 100 E HA 0.110 4.462 4.350 0.003 0.000 0.278 100 E C -0.570 176.065 176.600 0.059 0.000 1.032 100 E CA 0.033 56.476 56.400 0.071 0.000 0.854 100 E CB 1.164 30.939 29.700 0.124 0.000 1.046 100 E HN 0.294 nan 8.360 nan 0.000 0.409 101 Q N 0.933 120.773 119.800 0.066 0.000 2.544 101 Q HA 0.431 4.772 4.340 0.003 0.000 0.291 101 Q C -0.884 175.163 176.000 0.077 0.000 1.068 101 Q CA -0.997 54.846 55.803 0.066 0.000 0.785 101 Q CB 1.619 30.402 28.738 0.076 0.000 1.481 101 Q HN 0.318 nan 8.270 nan 0.000 0.430 102 S N 0.533 116.272 115.700 0.065 0.000 2.562 102 S HA 0.029 4.501 4.470 0.003 0.000 0.281 102 S C 0.045 174.705 174.600 0.099 0.000 1.333 102 S CA -0.571 57.669 58.200 0.066 0.000 1.052 102 S CB 0.469 63.695 63.200 0.043 0.000 0.884 102 S HN 0.629 nan 8.310 nan 0.000 0.506 103 c N 5.052 123.715 118.600 0.105 0.000 2.523 103 c HA 0.146 4.718 4.570 0.003 0.000 0.406 103 c C 0.679 174.843 174.090 0.122 0.000 1.449 103 c CA -0.039 56.382 56.329 0.154 0.000 1.588 103 c CB -1.312 41.269 42.510 0.118 0.000 2.514 103 c HN 0.776 nan 8.230 nan 0.000 0.606 104 R N 4.528 125.113 120.500 0.143 0.000 2.720 104 R HA 0.613 4.955 4.340 0.003 0.000 0.272 104 R C -0.526 175.790 176.300 0.026 0.000 0.991 104 R CA -0.754 55.315 56.100 -0.052 0.000 1.010 104 R CB 1.004 31.057 30.300 -0.411 0.000 1.141 104 R HN 0.590 nan 8.270 nan 0.000 0.494 105 R N 2.198 122.688 120.500 -0.016 0.000 2.363 105 R HA 0.303 4.645 4.340 0.003 0.000 0.297 105 R C -2.358 173.926 176.300 -0.025 0.000 1.208 105 R CA -1.765 54.349 56.100 0.023 0.000 1.121 105 R CB 0.930 31.247 30.300 0.029 0.000 1.124 105 R HN 0.519 nan 8.270 nan 0.000 0.561 106 P HA 0.119 nan 4.420 nan 0.000 0.274 106 P C -0.222 177.055 177.300 -0.037 0.000 1.237 106 P CA -0.602 62.477 63.100 -0.035 0.000 0.793 106 P CB 0.685 32.390 31.700 0.008 0.000 0.977 107 N N 0.829 119.506 118.700 -0.039 0.000 2.466 107 N HA 0.382 5.123 4.740 0.003 0.000 0.263 107 N C -1.203 174.200 175.510 -0.178 0.000 1.178 107 N CA 0.009 53.017 53.050 -0.070 0.000 0.983 107 N CB -0.902 37.567 38.487 -0.031 0.000 1.331 107 N HN 0.506 nan 8.380 nan 0.000 0.500 108 A N 2.513 125.188 122.820 -0.242 0.000 2.605 108 A HA 0.344 4.666 4.320 0.003 0.000 0.294 108 A C -0.761 176.649 177.584 -0.291 0.000 1.062 108 A CA -0.797 50.963 52.037 -0.460 0.000 0.682 108 A CB 0.901 19.516 19.000 -0.642 0.000 1.278 108 A HN 0.583 nan 8.150 nan 0.000 0.410 109 Q N 0.570 120.187 119.800 -0.303 0.000 2.395 109 Q HA 0.374 4.716 4.340 0.003 0.000 0.271 109 Q C -0.275 175.558 176.000 -0.278 0.000 1.026 109 Q CA 0.402 56.041 55.803 -0.273 0.000 0.900 109 Q CB 0.467 29.048 28.738 -0.261 0.000 1.266 109 Q HN 0.607 nan 8.270 nan 0.000 0.430 110 R N 2.247 122.518 120.500 -0.382 0.000 2.664 110 R HA 0.476 4.818 4.340 0.003 0.000 0.286 110 R C -1.240 174.688 176.300 -0.620 0.000 0.967 110 R CA -0.565 55.362 56.100 -0.289 0.000 0.933 110 R CB 1.270 31.491 30.300 -0.133 0.000 1.146 110 R HN 0.456 nan 8.270 nan 0.000 0.468 111 F N 0.073 120.008 119.950 -0.025 0.000 2.467 111 F HA 0.540 5.069 4.527 0.003 0.000 0.336 111 F C 0.813 176.651 175.800 0.063 0.000 1.123 111 F CA -0.515 57.481 58.000 -0.006 0.000 0.964 111 F CB 2.179 41.063 39.000 -0.193 0.000 1.136 111 F HN 0.584 nan 8.300 nan 0.000 0.447 112 G N 2.436 111.377 108.800 0.236 0.000 2.932 112 G HA2 0.827 4.789 3.960 0.003 0.000 0.283 112 G HA3 0.827 4.789 3.960 0.003 0.000 0.283 112 G C -1.144 173.868 174.900 0.187 0.000 1.336 112 G CA -0.928 44.265 45.100 0.154 0.000 1.056 112 G HN 0.745 nan 8.290 nan 0.000 0.522 113 I N -3.083 117.531 120.570 0.072 0.000 3.042 113 I HA 0.641 4.813 4.170 0.003 0.000 0.310 113 I C 0.836 176.941 176.117 -0.020 0.000 1.117 113 I CA -0.826 60.485 61.300 0.019 0.000 1.003 113 I CB 2.076 40.091 38.000 0.024 0.000 1.228 113 I HN 0.491 nan 8.210 nan 0.000 0.443 114 S N 1.800 117.476 115.700 -0.039 0.000 2.348 114 S HA 0.104 4.576 4.470 0.003 0.000 0.219 114 S C 0.707 175.294 174.600 -0.021 0.000 1.033 114 S CA 0.940 59.116 58.200 -0.039 0.000 0.974 114 S CB -0.309 62.855 63.200 -0.060 0.000 0.868 114 S HN 0.844 nan 8.310 nan 0.000 0.459 115 N N -1.680 117.024 118.700 0.006 0.000 3.179 115 N HA 0.333 5.074 4.740 0.003 0.000 0.250 115 N C -2.007 173.598 175.510 0.159 0.000 1.507 115 N CA -0.228 52.855 53.050 0.056 0.000 0.883 115 N CB 1.588 40.072 38.487 -0.004 0.000 1.435 115 N HN 0.337 nan 8.380 nan 0.000 0.532 116 Y N -1.389 118.898 120.300 -0.021 0.000 2.670 116 Y HA 0.767 5.318 4.550 0.003 0.000 0.334 116 Y C -0.937 174.992 175.900 0.048 0.000 1.185 116 Y CA -1.305 56.807 58.100 0.019 0.000 1.053 116 Y CB 0.471 38.946 38.460 0.025 0.000 1.298 116 Y HN 0.783 nan 8.280 nan 0.000 0.459 117 c N 0.369 118.919 118.600 -0.084 0.000 3.288 117 c HA 0.754 5.326 4.570 0.003 0.000 0.318 117 c C -1.332 172.794 174.090 0.061 0.000 1.356 117 c CA -0.804 55.431 56.329 -0.156 0.000 1.359 117 c CB 1.616 44.075 42.510 -0.085 0.000 1.688 117 c HN 1.199 nan 8.230 nan 0.000 0.467 118 Q N 0.683 120.490 119.800 0.011 0.000 2.282 118 Q HA 0.640 4.982 4.340 0.003 0.000 0.260 118 Q C -0.904 175.078 176.000 -0.030 0.000 0.964 118 Q CA -0.637 55.138 55.803 -0.048 0.000 0.880 118 Q CB 1.218 29.925 28.738 -0.052 0.000 1.286 118 Q HN 0.778 nan 8.270 nan 0.000 0.445 119 I N 5.022 125.546 120.570 -0.078 0.000 2.357 119 I HA 0.088 4.260 4.170 0.003 0.000 0.300 119 I C -0.897 175.212 176.117 -0.013 0.000 1.159 119 I CA 0.040 61.315 61.300 -0.043 0.000 1.339 119 I CB -0.417 37.541 38.000 -0.069 0.000 1.458 119 I HN 0.508 nan 8.210 nan 0.000 0.577 120 Y N 8.827 129.067 120.300 -0.101 0.000 2.421 120 Y HA 0.540 5.092 4.550 0.003 0.000 0.339 120 Y C -2.307 173.555 175.900 -0.064 0.000 0.996 120 Y CA -2.172 55.873 58.100 -0.092 0.000 1.046 120 Y CB 1.710 40.124 38.460 -0.076 0.000 1.226 120 Y HN 0.337 nan 8.280 nan 0.000 0.445 121 P HA 0.251 nan 4.420 nan 0.000 0.272 121 P C -2.833 174.217 177.300 -0.418 0.000 1.240 121 P CA -1.370 61.132 63.100 -0.997 0.000 0.791 121 P CB 0.087 31.336 31.700 -0.751 0.000 0.978 122 P HA 0.060 nan 4.420 nan 0.000 0.261 122 P C -0.054 177.159 177.300 -0.144 0.000 1.183 122 P CA 0.743 63.723 63.100 -0.200 0.000 0.761 122 P CB 0.075 31.661 31.700 -0.190 0.000 0.785 123 N N 2.362 121.005 118.700 -0.096 0.000 2.655 123 N HA 0.211 4.953 4.740 0.003 0.000 0.277 123 N C 0.532 176.043 175.510 0.002 0.000 1.177 123 N CA -0.291 52.727 53.050 -0.053 0.000 0.882 123 N CB 1.321 39.767 38.487 -0.068 0.000 1.481 123 N HN 0.175 nan 8.380 nan 0.000 0.547 124 A N 3.344 126.199 122.820 0.059 0.000 1.940 124 A HA -0.180 4.142 4.320 0.003 0.000 0.219 124 A C 1.702 179.363 177.584 0.128 0.000 1.176 124 A CA 1.350 53.498 52.037 0.185 0.000 0.631 124 A CB -0.253 18.886 19.000 0.232 0.000 0.814 124 A HN 0.730 nan 8.150 nan 0.000 0.446 125 N N 0.172 118.888 118.700 0.027 0.000 2.149 125 N HA -0.133 4.609 4.740 0.003 0.000 0.188 125 N C 1.513 177.027 175.510 0.007 0.000 1.019 125 N CA 1.311 54.353 53.050 -0.013 0.000 0.857 125 N CB -0.260 38.211 38.487 -0.027 0.000 0.997 125 N HN 0.396 nan 8.380 nan 0.000 0.426 126 K N 0.973 121.378 120.400 0.009 0.000 2.155 126 K HA 0.072 4.394 4.320 0.003 0.000 0.203 126 K C 2.159 178.774 176.600 0.025 0.000 1.052 126 K CA 0.297 56.588 56.287 0.007 0.000 0.948 126 K CB -0.226 32.264 32.500 -0.015 0.000 0.728 126 K HN 0.279 nan 8.250 nan 0.000 0.448 127 I N 0.725 121.316 120.570 0.035 0.000 2.179 127 I HA -0.278 3.894 4.170 0.003 0.000 0.242 127 I C 2.462 178.650 176.117 0.119 0.000 1.088 127 I CA 1.260 62.577 61.300 0.029 0.000 1.357 127 I CB -0.239 37.714 38.000 -0.077 0.000 1.051 127 I HN 0.122 nan 8.210 nan 0.000 0.409 128 R N 0.717 121.305 120.500 0.146 0.000 2.081 128 R HA -0.168 4.174 4.340 0.003 0.000 0.235 128 R C 2.156 178.546 176.300 0.150 0.000 1.131 128 R CA 1.401 57.559 56.100 0.095 0.000 0.960 128 R CB -0.326 29.791 30.300 -0.304 0.000 0.856 128 R HN 0.475 nan 8.270 nan 0.000 0.436 129 E N 0.512 120.762 120.200 0.084 0.000 2.110 129 E HA -0.161 4.190 4.350 0.003 0.000 0.193 129 E C 2.033 178.691 176.600 0.098 0.000 0.988 129 E CA 1.102 57.553 56.400 0.084 0.000 0.804 129 E CB -0.073 29.654 29.700 0.045 0.000 0.745 129 E HN 0.356 nan 8.360 nan 0.000 0.458 130 A N 1.136 124.011 122.820 0.092 0.000 1.898 130 A HA -0.152 4.170 4.320 0.003 0.000 0.216 130 A C 2.184 179.847 177.584 0.131 0.000 1.181 130 A CA 0.983 53.075 52.037 0.091 0.000 0.620 130 A CB -0.630 18.410 19.000 0.068 0.000 0.819 130 A HN 0.125 nan 8.150 nan 0.000 0.442 131 L N -0.677 120.653 121.223 0.178 0.000 2.042 131 L HA -0.241 4.101 4.340 0.003 0.000 0.210 131 L C 3.089 180.121 176.870 0.271 0.000 1.076 131 L CA 1.238 56.217 54.840 0.231 0.000 0.749 131 L CB -0.525 41.721 42.059 0.311 0.000 0.893 131 L HN 0.444 nan 8.230 nan 0.000 0.432 132 A N -0.786 122.186 122.820 0.254 0.000 1.898 132 A HA -0.253 4.069 4.320 0.003 0.000 0.216 132 A C 2.215 179.862 177.584 0.105 0.000 1.181 132 A CA 1.702 53.886 52.037 0.246 0.000 0.620 132 A CB -0.458 18.662 19.000 0.201 0.000 0.819 132 A HN 0.381 nan 8.150 nan 0.000 0.442 133 Q N 0.075 119.907 119.800 0.052 0.000 2.046 133 Q HA -0.114 4.228 4.340 0.003 0.000 0.200 133 Q C 2.127 178.055 176.000 -0.120 0.000 0.975 133 Q CA 2.819 58.603 55.803 -0.032 0.000 0.836 133 Q CB -0.606 28.148 28.738 0.027 0.000 0.896 133 Q HN 0.703 nan 8.270 nan 0.000 0.428 134 T N -4.438 110.108 114.554 -0.014 0.000 3.040 134 T HA 0.051 4.403 4.350 0.003 0.000 0.252 134 T C 0.146 174.813 174.700 -0.055 0.000 1.064 134 T CA 0.569 62.690 62.100 0.036 0.000 1.110 134 T CB -0.413 68.574 68.868 0.198 0.000 0.921 134 T HN 0.603 nan 8.240 nan 0.000 0.480 135 H N 0.705 119.768 119.070 -0.012 0.000 2.820 135 H HA -0.119 4.439 4.556 0.003 0.000 0.295 135 H C -0.698 174.633 175.328 0.004 0.000 1.187 135 H CA 0.045 56.076 56.048 -0.029 0.000 1.144 135 H CB -1.851 27.855 29.762 -0.094 0.000 1.354 135 H HN 0.377 nan 8.280 nan 0.000 0.395 136 S N -0.136 115.668 115.700 0.174 0.000 2.513 136 S HA 0.665 5.137 4.470 0.003 0.000 0.299 136 S C 0.246 174.928 174.600 0.137 0.000 1.087 136 S CA -0.326 57.968 58.200 0.157 0.000 1.012 136 S CB 2.087 65.406 63.200 0.198 0.000 1.044 136 S HN 0.522 nan 8.310 nan 0.000 0.485 137 A N 2.773 125.665 122.820 0.120 0.000 2.540 137 A HA 0.413 4.734 4.320 0.003 0.000 0.239 137 A C -0.149 177.488 177.584 0.089 0.000 1.061 137 A CA 0.066 52.164 52.037 0.102 0.000 0.758 137 A CB -0.384 18.674 19.000 0.096 0.000 0.991 137 A HN 0.790 nan 8.150 nan 0.000 0.502 138 I N 1.870 122.478 120.570 0.062 0.000 2.336 138 I HA 0.419 4.591 4.170 0.003 0.000 0.292 138 I C 0.749 176.884 176.117 0.030 0.000 0.991 138 I CA -0.263 61.065 61.300 0.046 0.000 1.227 138 I CB 1.700 39.700 38.000 -0.000 0.000 1.366 138 I HN 0.717 nan 8.210 nan 0.000 0.466 139 A N 7.089 129.960 122.820 0.085 0.000 2.362 139 A HA 0.639 4.961 4.320 0.003 0.000 0.276 139 A C -0.216 177.445 177.584 0.129 0.000 1.153 139 A CA -0.305 51.788 52.037 0.094 0.000 0.813 139 A CB 0.421 19.497 19.000 0.127 0.000 1.081 139 A HN 0.626 nan 8.150 nan 0.000 0.507 140 V N 0.757 120.696 119.914 0.041 0.000 3.078 140 V HA 0.704 4.826 4.120 0.003 0.000 0.311 140 V C -0.648 175.471 176.094 0.041 0.000 1.138 140 V CA -1.139 61.178 62.300 0.028 0.000 1.007 140 V CB 1.807 33.558 31.823 -0.121 0.000 1.045 140 V HN 0.624 nan 8.190 nan 0.000 0.432 141 I N 3.610 124.245 120.570 0.109 0.000 2.359 141 I HA 0.542 4.714 4.170 0.003 0.000 0.294 141 I C -0.059 176.125 176.117 0.111 0.000 0.987 141 I CA -0.359 61.015 61.300 0.123 0.000 1.225 141 I CB 1.392 39.493 38.000 0.169 0.000 1.366 141 I HN 0.834 nan 8.210 nan 0.000 0.466 142 I N 1.672 122.287 120.570 0.076 0.000 2.474 142 I HA 0.768 4.940 4.170 0.003 0.000 0.294 142 I C 0.230 176.379 176.117 0.054 0.000 1.005 142 I CA -0.710 60.616 61.300 0.043 0.000 1.113 142 I CB 2.109 40.075 38.000 -0.057 0.000 1.289 142 I HN 0.556 nan 8.210 nan 0.000 0.436 143 G N 7.031 115.826 108.800 -0.008 0.000 2.504 143 G HA2 0.604 4.566 3.960 0.003 0.000 0.326 143 G HA3 0.604 4.566 3.960 0.003 0.000 0.326 143 G C -0.543 174.209 174.900 -0.248 0.000 1.073 143 G CA -0.516 44.419 45.100 -0.274 0.000 1.030 143 G HN 0.612 nan 8.290 nan 0.000 0.448 144 I N 2.352 122.751 120.570 -0.284 0.000 2.312 144 I HA 0.186 4.358 4.170 0.003 0.000 0.291 144 I C 1.074 177.084 176.117 -0.178 0.000 1.031 144 I CA -0.388 60.753 61.300 -0.264 0.000 1.293 144 I CB 1.783 39.543 38.000 -0.400 0.000 1.403 144 I HN 0.472 nan 8.210 nan 0.000 0.484 145 K N 2.641 122.975 120.400 -0.111 0.000 2.262 145 K HA 0.005 4.327 4.320 0.003 0.000 0.200 145 K C 0.186 176.787 176.600 0.001 0.000 1.049 145 K CA 0.599 56.850 56.287 -0.059 0.000 0.979 145 K CB 0.196 32.677 32.500 -0.033 0.000 0.773 145 K HN 0.482 nan 8.250 nan 0.000 0.474 146 D N 1.128 121.542 120.400 0.024 0.000 2.458 146 D HA 0.108 4.750 4.640 0.003 0.000 0.258 146 D C 0.626 177.002 176.300 0.127 0.000 1.134 146 D CA -0.164 53.884 54.000 0.079 0.000 0.915 146 D CB 0.560 41.417 40.800 0.096 0.000 1.028 146 D HN -0.059 nan 8.370 nan 0.000 0.508 147 L N 1.918 123.208 121.223 0.112 0.000 2.141 147 L HA -0.112 4.229 4.340 0.003 0.000 0.209 147 L C 1.090 178.079 176.870 0.198 0.000 1.094 147 L CA 0.938 55.877 54.840 0.165 0.000 0.763 147 L CB 0.171 42.291 42.059 0.103 0.000 0.908 147 L HN 0.300 nan 8.230 nan 0.000 0.437 148 D N 0.279 120.774 120.400 0.158 0.000 2.084 148 D HA -0.185 4.457 4.640 0.003 0.000 0.194 148 D C 2.191 178.658 176.300 0.279 0.000 0.990 148 D CA 1.554 55.664 54.000 0.182 0.000 0.826 148 D CB -0.129 40.796 40.800 0.208 0.000 0.971 148 D HN 0.313 nan 8.370 nan 0.000 0.453 149 A N 0.058 123.042 122.820 0.272 0.000 1.940 149 A HA -0.179 4.143 4.320 0.003 0.000 0.219 149 A C 2.164 179.956 177.584 0.347 0.000 1.176 149 A CA 1.154 53.362 52.037 0.285 0.000 0.631 149 A CB -1.024 18.105 19.000 0.216 0.000 0.814 149 A HN 0.289 nan 8.150 nan 0.000 0.446 150 F N 0.051 120.130 119.950 0.216 0.000 2.163 150 F HA -0.069 4.460 4.527 0.003 0.000 0.297 150 F C 2.469 178.612 175.800 0.572 0.000 1.094 150 F CA 1.389 59.579 58.000 0.316 0.000 1.290 150 F CB -0.030 39.113 39.000 0.237 0.000 1.017 150 F HN 0.084 nan 8.300 nan 0.000 0.483 151 R N -0.923 119.823 120.500 0.409 0.000 2.115 151 R HA -0.144 4.198 4.340 0.003 0.000 0.230 151 R C 1.470 177.829 176.300 0.099 0.000 1.111 151 R CA 1.713 57.925 56.100 0.186 0.000 0.976 151 R CB -0.607 29.555 30.300 -0.229 0.000 0.870 151 R HN 0.458 nan 8.270 nan 0.000 0.445 152 H N -1.807 117.401 119.070 0.230 0.000 2.539 152 H HA -0.005 4.553 4.556 0.003 0.000 0.267 152 H C -0.339 175.006 175.328 0.028 0.000 0.982 152 H CA -0.399 55.715 56.048 0.110 0.000 1.146 152 H CB 0.097 29.902 29.762 0.073 0.000 1.382 152 H HN 0.104 nan 8.280 nan 0.000 0.577 153 Y N 3.147 123.421 120.300 -0.044 0.000 2.721 153 Y HA -0.108 4.444 4.550 0.003 0.000 0.329 153 Y C 0.849 176.448 175.900 -0.502 0.000 1.211 153 Y CA -0.568 57.357 58.100 -0.291 0.000 1.512 153 Y CB 0.507 38.696 38.460 -0.452 0.000 1.249 153 Y HN 0.288 nan 8.280 nan 0.000 0.549 154 D N 2.774 122.615 120.400 -0.933 0.000 2.398 154 D HA 0.141 4.783 4.640 0.003 0.000 0.210 154 D C 1.499 177.283 176.300 -0.860 0.000 1.094 154 D CA 0.414 53.979 54.000 -0.725 0.000 0.839 154 D CB -0.128 40.446 40.800 -0.377 0.000 0.963 154 D HN 0.899 nan 8.370 nan 0.000 0.506 155 G N 1.166 109.031 108.800 -1.559 0.000 2.162 155 G HA2 -0.394 3.568 3.960 0.003 0.000 0.260 155 G HA3 -0.394 3.568 3.960 0.003 0.000 0.260 155 G C 1.164 175.907 174.900 -0.261 0.000 0.976 155 G CA 0.390 44.986 45.100 -0.839 0.000 0.655 155 G HN 0.452 nan 8.290 nan 0.000 0.533 156 R N 0.144 120.451 120.500 -0.322 0.000 2.280 156 R HA 0.217 4.558 4.340 0.003 0.000 0.195 156 R C 1.134 177.380 176.300 -0.089 0.000 0.935 156 R CA 1.229 57.239 56.100 -0.151 0.000 1.033 156 R CB 0.288 30.497 30.300 -0.152 0.000 0.964 156 R HN 0.607 nan 8.270 nan 0.000 0.489 157 T N -2.321 112.213 114.554 -0.034 0.000 2.901 157 T HA 0.503 4.855 4.350 0.003 0.000 0.293 157 T C -0.025 174.756 174.700 0.135 0.000 1.084 157 T CA -0.844 61.275 62.100 0.031 0.000 1.008 157 T CB 1.868 70.765 68.868 0.048 0.000 1.170 157 T HN -0.113 nan 8.240 nan 0.000 0.509 158 I N 1.739 122.333 120.570 0.040 0.000 2.416 158 I HA 0.265 4.437 4.170 0.003 0.000 0.288 158 I C 0.273 176.421 176.117 0.051 0.000 1.051 158 I CA -0.776 60.553 61.300 0.048 0.000 1.375 158 I CB 0.614 38.609 38.000 -0.008 0.000 1.407 158 I HN 0.512 nan 8.210 nan 0.000 0.516 159 I N 6.956 127.503 120.570 -0.039 0.000 2.517 159 I HA -0.008 4.164 4.170 0.003 0.000 0.285 159 I C 0.996 177.113 176.117 -0.001 0.000 1.106 159 I CA 0.566 61.798 61.300 -0.114 0.000 1.402 159 I CB 0.379 38.112 38.000 -0.444 0.000 1.399 159 I HN 0.726 nan 8.210 nan 0.000 0.535 160 Q N 5.202 125.020 119.800 0.030 0.000 2.280 160 Q HA 0.290 4.632 4.340 0.003 0.000 0.244 160 Q C 0.004 176.040 176.000 0.061 0.000 0.847 160 Q CA 0.025 55.864 55.803 0.060 0.000 0.945 160 Q CB 1.017 29.788 28.738 0.055 0.000 1.115 160 Q HN 0.544 nan 8.270 nan 0.000 0.513 161 R N 0.393 120.922 120.500 0.049 0.000 2.808 161 R HA 0.415 4.757 4.340 0.003 0.000 0.272 161 R C -1.510 174.821 176.300 0.053 0.000 0.995 161 R CA -0.625 55.507 56.100 0.053 0.000 0.917 161 R CB 1.716 32.046 30.300 0.050 0.000 1.217 161 R HN -0.113 nan 8.270 nan 0.000 0.471 162 D N 0.817 121.249 120.400 0.053 0.000 2.328 162 D HA 0.174 4.816 4.640 0.003 0.000 0.243 162 D C -1.258 175.070 176.300 0.046 0.000 1.324 162 D CA -0.364 53.665 54.000 0.049 0.000 0.966 162 D CB 0.600 41.421 40.800 0.034 0.000 1.324 162 D HN 0.236 nan 8.370 nan 0.000 0.549 163 N N 2.370 121.103 118.700 0.055 0.000 2.426 163 N HA 0.679 5.421 4.740 0.003 0.000 0.257 163 N C 0.080 175.627 175.510 0.062 0.000 1.002 163 N CA -0.044 53.040 53.050 0.056 0.000 0.942 163 N CB 1.759 40.279 38.487 0.056 0.000 1.112 163 N HN 0.573 nan 8.380 nan 0.000 0.499 164 G N 0.590 109.432 108.800 0.069 0.000 2.320 164 G HA2 0.032 3.994 3.960 0.003 0.000 0.296 164 G HA3 0.032 3.994 3.960 0.003 0.000 0.296 164 G C -0.609 174.374 174.900 0.138 0.000 1.306 164 G CA -0.420 44.736 45.100 0.093 0.000 0.836 164 G HN 0.318 nan 8.290 nan 0.000 0.517 165 Y N 0.476 120.777 120.300 0.003 0.000 2.222 165 Y HA 0.358 4.910 4.550 0.003 0.000 0.290 165 Y C 1.293 177.189 175.900 -0.007 0.000 1.123 165 Y CA 1.918 60.019 58.100 0.003 0.000 1.120 165 Y CB 0.119 38.583 38.460 0.007 0.000 1.060 165 Y HN 0.689 nan 8.280 nan 0.000 0.508 166 Q N 2.368 121.993 119.800 -0.292 0.000 2.377 166 Q HA 0.498 4.840 4.340 0.003 0.000 0.271 166 Q C -2.954 172.892 176.000 -0.255 0.000 1.077 166 Q CA -2.543 53.010 55.803 -0.418 0.000 0.820 166 Q CB 2.772 31.223 28.738 -0.480 0.000 1.347 166 Q HN 0.062 nan 8.270 nan 0.000 0.444 167 P HA 0.112 nan 4.420 nan 0.000 0.279 167 P C -1.058 175.946 177.300 -0.492 0.000 1.239 167 P CA -0.273 62.551 63.100 -0.460 0.000 0.789 167 P CB 0.683 31.946 31.700 -0.727 0.000 0.933 168 N N 2.741 121.219 118.700 -0.370 0.000 2.469 168 N HA 0.174 4.916 4.740 0.003 0.000 0.253 168 N C -0.522 174.856 175.510 -0.221 0.000 0.970 168 N CA -0.318 52.609 53.050 -0.205 0.000 0.940 168 N CB 0.541 38.981 38.487 -0.079 0.000 1.128 168 N HN 0.395 nan 8.380 nan 0.000 0.503 169 Y N 1.032 121.344 120.300 0.020 0.000 2.359 169 Y HA 0.159 4.711 4.550 0.003 0.000 0.330 169 Y C 0.569 176.529 175.900 0.101 0.000 1.143 169 Y CA 0.104 58.222 58.100 0.030 0.000 1.318 169 Y CB 0.559 39.020 38.460 0.001 0.000 1.234 169 Y HN 0.517 nan 8.280 nan 0.000 0.522 170 H N 1.069 120.196 119.070 0.093 0.000 3.042 170 H HA 0.672 5.230 4.556 0.003 0.000 0.345 170 H C -1.437 173.879 175.328 -0.020 0.000 1.052 170 H CA -0.690 55.362 56.048 0.006 0.000 1.311 170 H CB 1.024 30.713 29.762 -0.122 0.000 1.810 170 H HN 0.795 nan 8.280 nan 0.000 0.505 171 A N 4.110 126.705 122.820 -0.375 0.000 2.309 171 A HA 0.689 5.011 4.320 0.003 0.000 0.298 171 A C -0.306 177.021 177.584 -0.427 0.000 1.165 171 A CA 0.255 52.140 52.037 -0.252 0.000 0.821 171 A CB 0.128 19.064 19.000 -0.107 0.000 1.102 171 A HN 0.837 nan 8.150 nan 0.000 0.500 172 V N 0.213 119.975 119.914 -0.253 0.000 3.076 172 V HA 0.788 4.910 4.120 0.003 0.000 0.311 172 V C -0.923 175.087 176.094 -0.139 0.000 1.346 172 V CA -1.297 60.864 62.300 -0.232 0.000 1.056 172 V CB 1.703 33.389 31.823 -0.228 0.000 1.093 172 V HN 0.803 nan 8.190 nan 0.000 0.468 173 N N -0.495 118.141 118.700 -0.107 0.000 2.225 173 N HA 0.705 5.447 4.740 0.003 0.000 0.298 173 N C -1.207 174.276 175.510 -0.045 0.000 1.076 173 N CA -0.480 52.537 53.050 -0.054 0.000 0.792 173 N CB 2.236 40.725 38.487 0.003 0.000 1.498 173 N HN 0.795 nan 8.380 nan 0.000 0.474 174 I N 1.780 122.307 120.570 -0.072 0.000 2.396 174 I HA 0.097 4.269 4.170 0.003 0.000 0.289 174 I C 0.824 176.993 176.117 0.086 0.000 1.056 174 I CA -0.311 60.966 61.300 -0.038 0.000 1.365 174 I CB 0.654 38.515 38.000 -0.232 0.000 1.407 174 I HN 0.489 nan 8.210 nan 0.000 0.509 175 V N 2.688 122.706 119.914 0.173 0.000 3.253 175 V HA 0.746 4.867 4.120 0.003 0.000 0.320 175 V C 0.334 176.524 176.094 0.161 0.000 1.442 175 V CA 0.245 62.647 62.300 0.169 0.000 1.097 175 V CB -0.180 31.759 31.823 0.195 0.000 1.008 175 V HN 0.923 nan 8.190 nan 0.000 0.463 176 G N 0.181 109.130 108.800 0.248 0.000 2.341 176 G HA2 0.489 4.451 3.960 0.003 0.000 0.293 176 G HA3 0.489 4.451 3.960 0.003 0.000 0.293 176 G C -1.575 173.551 174.900 0.377 0.000 1.298 176 G CA -0.042 45.167 45.100 0.181 0.000 0.868 176 G HN 1.367 nan 8.290 nan 0.000 0.540 177 Y N -2.607 117.762 120.300 0.115 0.000 2.641 177 Y HA 0.890 5.442 4.550 0.003 0.000 0.333 177 Y C -0.161 175.561 175.900 -0.297 0.000 1.174 177 Y CA -0.508 57.545 58.100 -0.078 0.000 1.057 177 Y CB 1.280 39.654 38.460 -0.143 0.000 1.322 177 Y HN 1.450 nan 8.280 nan 0.000 0.457 178 S N 0.676 116.051 115.700 -0.542 0.000 2.930 178 S HA 0.593 5.065 4.470 0.003 0.000 0.306 178 S C -2.257 171.948 174.600 -0.657 0.000 1.238 178 S CA -0.522 57.352 58.200 -0.544 0.000 1.000 178 S CB 1.189 64.104 63.200 -0.476 0.000 1.342 178 S HN 1.293 nan 8.310 nan 0.000 0.575 179 N N 0.516 119.012 118.700 -0.340 0.000 2.331 179 N HA 0.675 5.417 4.740 0.003 0.000 0.280 179 N C -1.347 174.263 175.510 0.166 0.000 1.155 179 N CA -0.622 52.391 53.050 -0.061 0.000 0.822 179 N CB 1.902 40.361 38.487 -0.045 0.000 1.619 179 N HN 0.821 nan 8.380 nan 0.000 0.476 180 A N 1.667 124.643 122.820 0.259 0.000 2.547 180 A HA 0.389 4.711 4.320 0.003 0.000 0.297 180 A C -0.001 177.629 177.584 0.077 0.000 1.056 180 A CA -0.466 51.658 52.037 0.145 0.000 0.688 180 A CB 1.099 20.169 19.000 0.117 0.000 1.282 180 A HN 0.922 nan 8.150 nan 0.000 0.400 181 Q N 0.929 120.750 119.800 0.035 0.000 2.411 181 Q HA -0.255 4.087 4.340 0.003 0.000 0.305 181 Q C 0.863 176.878 176.000 0.025 0.000 1.273 181 Q CA 1.859 57.673 55.803 0.019 0.000 0.895 181 Q CB -2.293 26.448 28.738 0.005 0.000 1.198 181 Q HN 2.871 nan 8.270 nan 0.000 0.470 182 G N -2.131 106.687 108.800 0.029 0.000 2.159 182 G HA2 -0.260 3.702 3.960 0.003 0.000 0.256 182 G HA3 -0.260 3.702 3.960 0.003 0.000 0.256 182 G C 0.059 174.978 174.900 0.031 0.000 0.977 182 G CA 0.008 45.121 45.100 0.023 0.000 0.652 182 G HN 0.755 nan 8.290 nan 0.000 0.531 183 V N 1.467 121.417 119.914 0.059 0.000 2.409 183 V HA 0.444 4.566 4.120 0.003 0.000 0.291 183 V C -0.385 175.776 176.094 0.112 0.000 1.020 183 V CA -1.202 61.144 62.300 0.077 0.000 0.848 183 V CB 1.749 33.629 31.823 0.094 0.000 0.990 183 V HN 0.214 nan 8.190 nan 0.000 0.430 184 D N 4.149 124.562 120.400 0.022 0.000 2.389 184 D HA 0.378 5.020 4.640 0.003 0.000 0.247 184 D C -0.532 175.760 176.300 -0.014 0.000 1.128 184 D CA 0.571 54.524 54.000 -0.079 0.000 0.884 184 D CB 0.911 41.600 40.800 -0.186 0.000 1.194 184 D HN 0.612 nan 8.370 nan 0.000 0.441 185 Y N -1.332 118.908 120.300 -0.100 0.000 2.581 185 Y HA 0.634 5.186 4.550 0.003 0.000 0.345 185 Y C -1.206 174.687 175.900 -0.010 0.000 1.036 185 Y CA -1.670 56.418 58.100 -0.020 0.000 1.042 185 Y CB 0.551 39.109 38.460 0.162 0.000 1.289 185 Y HN 0.260 nan 8.280 nan 0.000 0.471 186 W N 2.658 124.229 121.300 0.451 0.000 2.316 186 W HA 0.659 5.321 4.660 0.003 0.000 0.321 186 W C -0.745 176.114 176.519 0.565 0.000 1.203 186 W CA -0.734 56.838 57.345 0.378 0.000 1.214 186 W CB 1.134 30.737 29.460 0.240 0.000 1.169 186 W HN 0.346 nan 8.180 nan 0.000 0.561 187 I N 3.437 124.434 120.570 0.711 0.000 2.315 187 I HA 0.270 4.441 4.170 0.003 0.000 0.291 187 I C -0.415 175.959 176.117 0.428 0.000 1.006 187 I CA -0.787 60.873 61.300 0.601 0.000 1.265 187 I CB 0.535 38.821 38.000 0.478 0.000 1.387 187 I HN -0.005 nan 8.210 nan 0.000 0.475 188 V N 6.839 126.984 119.914 0.385 0.000 2.487 188 V HA 0.382 4.504 4.120 0.003 0.000 0.298 188 V C 0.121 176.395 176.094 0.300 0.000 1.028 188 V CA -0.794 61.637 62.300 0.217 0.000 0.860 188 V CB 1.878 33.654 31.823 -0.077 0.000 0.991 188 V HN 0.683 nan 8.190 nan 0.000 0.427 189 R N 3.774 124.387 120.500 0.188 0.000 2.298 189 R HA 0.311 4.653 4.340 0.003 0.000 0.310 189 R C -0.392 175.827 176.300 -0.136 0.000 1.068 189 R CA -0.167 55.900 56.100 -0.055 0.000 0.957 189 R CB 0.529 30.843 30.300 0.022 0.000 1.003 189 R HN 0.769 nan 8.270 nan 0.000 0.454 190 N N 0.619 119.189 118.700 -0.217 0.000 2.471 190 N HA 0.184 4.926 4.740 0.003 0.000 0.288 190 N C -0.890 174.434 175.510 -0.309 0.000 1.220 190 N CA -0.573 52.269 53.050 -0.347 0.000 0.893 190 N CB 1.943 40.011 38.487 -0.698 0.000 1.256 190 N HN 0.567 nan 8.380 nan 0.000 0.534 191 S N 0.119 115.605 115.700 -0.357 0.000 2.449 191 S HA 0.277 4.748 4.470 0.003 0.000 0.237 191 S C -0.459 174.083 174.600 -0.096 0.000 1.214 191 S CA -0.649 57.366 58.200 -0.307 0.000 1.226 191 S CB -0.558 62.321 63.200 -0.536 0.000 0.904 191 S HN 0.533 nan 8.310 nan 0.000 0.490 192 W N 2.016 123.136 121.300 -0.301 0.000 2.693 192 W HA 0.468 5.129 4.660 0.003 0.000 0.415 192 W C 0.280 176.741 176.519 -0.097 0.000 0.932 192 W CA -1.090 56.096 57.345 -0.264 0.000 2.200 192 W CB -0.824 28.341 29.460 -0.490 0.000 1.188 192 W HN 0.414 nan 8.180 nan 0.000 0.665 193 D N -1.274 119.185 120.400 0.099 0.000 10.655 193 D HA -0.215 4.427 4.640 0.003 0.000 0.358 193 D C 1.343 177.723 176.300 0.133 0.000 3.091 193 D CA 1.881 55.931 54.000 0.083 0.000 2.547 193 D CB -0.353 40.484 40.800 0.062 0.000 1.197 193 D HN 0.146 nan 8.370 nan 0.000 0.966 194 T N -1.788 112.826 114.554 0.100 0.000 3.088 194 T HA 0.031 4.383 4.350 0.003 0.000 0.259 194 T C 1.378 176.145 174.700 0.112 0.000 1.122 194 T CA 1.114 63.279 62.100 0.107 0.000 1.095 194 T CB -0.097 68.821 68.868 0.082 0.000 0.930 194 T HN 0.393 nan 8.240 nan 0.000 0.508 195 N N -0.210 118.559 118.700 0.116 0.000 2.467 195 N HA 0.051 4.793 4.740 0.003 0.000 0.184 195 N C -0.286 175.302 175.510 0.130 0.000 1.106 195 N CA -0.039 53.066 53.050 0.092 0.000 0.892 195 N CB 0.156 38.679 38.487 0.061 0.000 0.969 195 N HN 0.560 nan 8.380 nan 0.000 0.454 196 W N 1.590 122.907 121.300 0.029 0.000 2.315 196 W HA 0.378 5.039 4.660 0.003 0.000 0.316 196 W C 1.020 177.558 176.519 0.031 0.000 1.211 196 W CA 0.874 58.250 57.345 0.052 0.000 1.201 196 W CB 0.398 29.953 29.460 0.157 0.000 1.184 196 W HN 0.219 nan 8.180 nan 0.000 0.544 197 G N 3.998 112.179 108.800 -1.030 0.000 2.566 197 G HA2 -0.365 3.597 3.960 0.003 0.000 0.280 197 G HA3 -0.365 3.597 3.960 0.003 0.000 0.280 197 G C -0.564 174.072 174.900 -0.439 0.000 1.225 197 G CA 0.529 45.020 45.100 -1.015 0.000 0.966 197 G HN 0.773 nan 8.290 nan 0.000 0.560 198 D N 1.914 122.177 120.400 -0.228 0.000 2.499 198 D HA 0.362 5.004 4.640 0.003 0.000 0.225 198 D C 1.009 177.377 176.300 0.114 0.000 1.124 198 D CA 0.109 54.096 54.000 -0.022 0.000 0.938 198 D CB -1.047 39.826 40.800 0.122 0.000 1.014 198 D HN 0.476 nan 8.370 nan 0.000 0.517 199 N N 3.158 121.909 118.700 0.085 0.000 2.721 199 N HA -0.214 4.527 4.740 0.003 0.000 0.249 199 N C 0.967 176.592 175.510 0.192 0.000 1.072 199 N CA 1.328 54.464 53.050 0.143 0.000 0.710 199 N CB -1.155 37.430 38.487 0.163 0.000 0.993 199 N HN 0.777 nan 8.380 nan 0.000 0.547 200 G N -2.395 106.508 108.800 0.172 0.000 2.213 200 G HA2 -0.304 3.658 3.960 0.003 0.000 0.226 200 G HA3 -0.304 3.658 3.960 0.003 0.000 0.226 200 G C -0.201 174.749 174.900 0.084 0.000 0.992 200 G CA 0.199 45.392 45.100 0.155 0.000 0.632 200 G HN 0.405 nan 8.290 nan 0.000 0.511 201 Y N 0.643 121.064 120.300 0.201 0.000 2.453 201 Y HA 0.640 5.192 4.550 0.003 0.000 0.326 201 Y C 0.965 176.851 175.900 -0.023 0.000 1.186 201 Y CA 0.108 58.287 58.100 0.132 0.000 1.200 201 Y CB 2.021 40.494 38.460 0.023 0.000 1.247 201 Y HN 0.363 nan 8.280 nan 0.000 0.482 202 G N 0.124 109.034 108.800 0.183 0.000 2.658 202 G HA2 0.578 4.540 3.960 0.003 0.000 0.292 202 G HA3 0.578 4.540 3.960 0.003 0.000 0.292 202 G C -2.397 172.441 174.900 -0.103 0.000 1.320 202 G CA -0.721 44.392 45.100 0.021 0.000 0.933 202 G HN 0.383 nan 8.290 nan 0.000 0.476 203 Y N -0.197 120.345 120.300 0.404 0.000 2.326 203 Y HA 0.570 5.122 4.550 0.003 0.000 0.331 203 Y C -0.692 175.378 175.900 0.283 0.000 0.962 203 Y CA -1.184 57.127 58.100 0.352 0.000 1.167 203 Y CB 1.693 40.112 38.460 -0.068 0.000 1.148 203 Y HN 0.341 nan 8.280 nan 0.000 0.463 204 F N 1.811 121.999 119.950 0.398 0.000 2.467 204 F HA 0.683 5.212 4.527 0.003 0.000 0.336 204 F C 0.526 176.536 175.800 0.350 0.000 1.123 204 F CA -1.382 56.815 58.000 0.328 0.000 0.964 204 F CB 1.431 40.649 39.000 0.365 0.000 1.136 204 F HN 0.620 nan 8.300 nan 0.000 0.447 205 A N 2.644 125.687 122.820 0.372 0.000 2.565 205 A HA 0.461 4.783 4.320 0.003 0.000 0.237 205 A C 0.121 177.841 177.584 0.228 0.000 1.053 205 A CA 0.215 52.404 52.037 0.254 0.000 0.755 205 A CB -0.193 18.907 19.000 0.166 0.000 0.980 205 A HN 0.886 nan 8.150 nan 0.000 0.506 206 A N 2.586 125.403 122.820 -0.006 0.000 2.281 206 A HA 0.650 4.972 4.320 0.003 0.000 0.329 206 A C 0.771 178.331 177.584 -0.039 0.000 1.122 206 A CA -0.229 51.689 52.037 -0.198 0.000 0.850 206 A CB 0.220 18.656 19.000 -0.939 0.000 1.207 206 A HN 1.338 nan 8.150 nan 0.000 0.495 207 N N -1.317 117.414 118.700 0.052 0.000 2.878 207 N HA -0.181 4.561 4.740 0.003 0.000 0.247 207 N C 0.247 175.794 175.510 0.062 0.000 1.021 207 N CA 1.645 54.719 53.050 0.040 0.000 0.873 207 N CB -1.578 36.885 38.487 -0.040 0.000 1.128 207 N HN 1.065 nan 8.380 nan 0.000 0.571 208 I N -4.355 116.276 120.570 0.102 0.000 3.966 208 I HA 0.299 4.471 4.170 0.003 0.000 0.324 208 I C 0.225 176.405 176.117 0.105 0.000 1.517 208 I CA -0.190 61.163 61.300 0.088 0.000 1.117 208 I CB 0.629 38.678 38.000 0.081 0.000 1.190 208 I HN -0.151 nan 8.210 nan 0.000 0.466 209 D N 2.304 122.783 120.400 0.132 0.000 2.702 209 D HA -0.230 4.411 4.640 0.003 0.000 0.233 209 D C 0.035 176.412 176.300 0.128 0.000 1.164 209 D CA 0.601 54.673 54.000 0.119 0.000 0.638 209 D CB -0.682 40.157 40.800 0.065 0.000 1.041 209 D HN 0.517 nan 8.370 nan 0.000 0.422 210 L N 0.495 121.824 121.223 0.178 0.000 2.559 210 L HA 0.081 4.423 4.340 0.003 0.000 0.274 210 L C 1.121 178.098 176.870 0.179 0.000 1.205 210 L CA 0.824 55.775 54.840 0.185 0.000 0.907 210 L CB -0.131 42.084 42.059 0.259 0.000 1.153 210 L HN 0.419 nan 8.230 nan 0.000 0.490 211 M N 5.424 125.098 119.600 0.123 0.000 2.545 211 M HA -0.359 4.123 4.480 0.003 0.000 0.192 211 M C 0.654 177.005 176.300 0.086 0.000 0.512 211 M CA 1.189 56.536 55.300 0.080 0.000 0.508 211 M CB -1.581 31.066 32.600 0.078 0.000 1.844 211 M HN 0.868 nan 8.290 nan 0.000 0.756 212 M N -3.302 116.355 119.600 0.095 0.000 2.818 212 M HA -0.275 4.207 4.480 0.003 0.000 0.194 212 M C 0.796 177.136 176.300 0.065 0.000 0.586 212 M CA 1.287 56.644 55.300 0.095 0.000 0.664 212 M CB -2.014 30.690 32.600 0.174 0.000 2.418 212 M HN 0.632 nan 8.290 nan 0.000 0.517 213 I N 0.777 121.376 120.570 0.047 0.000 2.454 213 I HA -0.227 3.945 4.170 0.003 0.000 0.254 213 I C 1.776 177.817 176.117 -0.126 0.000 1.156 213 I CA 1.917 63.186 61.300 -0.051 0.000 1.433 213 I CB 0.135 38.078 38.000 -0.095 0.000 1.082 213 I HN 0.390 nan 8.210 nan 0.000 0.432 214 E N 0.171 120.332 120.200 -0.065 0.000 2.489 214 E HA -0.086 4.266 4.350 0.003 0.000 0.193 214 E C 1.607 178.113 176.600 -0.157 0.000 1.057 214 E CA 0.168 56.507 56.400 -0.102 0.000 0.866 214 E CB 0.211 29.925 29.700 0.024 0.000 0.916 214 E HN 0.544 nan 8.360 nan 0.000 0.500 215 E N -0.282 119.801 120.200 -0.195 0.000 2.122 215 E HA -0.051 4.301 4.350 0.003 0.000 0.190 215 E C -0.202 176.006 176.600 -0.652 0.000 0.977 215 E CA 0.697 56.830 56.400 -0.446 0.000 0.820 215 E CB 0.321 29.679 29.700 -0.569 0.000 0.770 215 E HN 0.295 nan 8.360 nan 0.000 0.462 216 Y N 0.231 120.471 120.300 -0.100 0.000 2.584 216 Y HA 0.304 4.855 4.550 0.003 0.000 0.358 216 Y C -2.542 173.133 175.900 -0.375 0.000 1.028 216 Y CA -2.435 55.544 58.100 -0.203 0.000 1.148 216 Y CB 1.225 39.665 38.460 -0.032 0.000 1.126 216 Y HN -0.038 nan 8.280 nan 0.000 0.658 217 P HA 0.339 nan 4.420 nan 0.000 0.303 217 P C -1.349 175.698 177.300 -0.422 0.000 1.350 217 P CA -0.751 62.178 63.100 -0.285 0.000 0.880 217 P CB 1.142 32.722 31.700 -0.201 0.000 1.018 218 Y N 0.660 121.004 120.300 0.073 0.000 2.376 218 Y HA 0.519 5.071 4.550 0.003 0.000 0.340 218 Y C 0.059 176.021 175.900 0.103 0.000 0.965 218 Y CA -1.055 57.120 58.100 0.126 0.000 1.078 218 Y CB 1.815 40.377 38.460 0.170 0.000 1.193 218 Y HN 0.029 nan 8.280 nan 0.000 0.452 219 V N 4.468 124.533 119.914 0.253 0.000 2.459 219 V HA 0.518 4.640 4.120 0.003 0.000 0.295 219 V C -0.394 175.820 176.094 0.200 0.000 1.029 219 V CA -1.005 61.400 62.300 0.175 0.000 0.874 219 V CB 1.658 33.548 31.823 0.110 0.000 0.985 219 V HN 0.623 nan 8.190 nan 0.000 0.438 220 V N 3.985 123.993 119.914 0.156 0.000 2.539 220 V HA 0.680 4.802 4.120 0.003 0.000 0.292 220 V C -0.391 175.739 176.094 0.060 0.000 1.045 220 V CA -0.419 61.959 62.300 0.131 0.000 0.945 220 V CB 1.458 33.338 31.823 0.096 0.000 0.993 220 V HN 0.677 nan 8.190 nan 0.000 0.464 221 I N 5.526 126.109 120.570 0.022 0.000 2.354 221 I HA 0.381 4.553 4.170 0.003 0.000 0.286 221 I C 0.273 176.315 176.117 -0.124 0.000 1.007 221 I CA -0.378 60.878 61.300 -0.073 0.000 1.167 221 I CB 1.395 39.365 38.000 -0.050 0.000 1.320 221 I HN 0.574 nan 8.210 nan 0.000 0.458 222 L N 0.000 121.078 121.223 -0.241 0.000 2.949 222 L HA 0.000 4.342 4.340 0.003 0.000 0.249 222 L CA 0.000 54.687 54.840 -0.254 0.000 0.813 222 L CB 0.000 41.819 42.059 -0.401 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502