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 2p2c_1_E DATA FIRST_RESID 8 DATA SEQUENCE CLQVKPCTPE FYQTHFQLAY RLQSRPRGLA LVLSNVHFTG EKELEFRSGG DATA SEQUENCE DVDHSTLVTL FKLLGYDVHV LCDQTAQEMQ EKLQNFAQLP AHRVTDSCIV DATA SEQUENCE ALLSHGVEGA IYGVDGKLLQ LQEVFQLFDN ANCPSLQNKP KMFFIQACRG DATA SEQUENCE DETDRGVDQQ 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.972 174.990 -0.031 0.000 1.270 8 C CA 0.000 59.003 59.018 -0.025 0.000 1.963 8 C CB 0.000 27.723 27.740 -0.028 0.000 2.134 9 L N 2.933 124.133 121.223 -0.039 0.000 2.474 9 L HA 0.435 4.775 4.340 -0.000 0.000 0.259 9 L C 0.498 177.346 176.870 -0.035 0.000 1.232 9 L CA 1.787 56.600 54.840 -0.044 0.000 0.821 9 L CB -0.065 41.957 42.059 -0.062 0.000 1.108 9 L HN 0.657 nan 8.230 nan 0.000 0.495 10 Q N 0.602 120.379 119.800 -0.038 0.000 2.834 10 Q HA 0.631 4.971 4.340 -0.000 0.000 0.381 10 Q C -1.841 174.139 176.000 -0.034 0.000 0.691 10 Q CA -0.433 55.353 55.803 -0.029 0.000 0.899 10 Q CB 1.870 30.593 28.738 -0.025 0.000 1.163 10 Q HN 0.404 nan 8.270 nan 0.000 0.475 11 V N 0.724 120.621 119.914 -0.028 0.000 2.915 11 V HA 0.424 4.543 4.120 -0.000 0.000 0.273 11 V C -1.847 174.235 176.094 -0.020 0.000 1.538 11 V CA -0.560 61.724 62.300 -0.026 0.000 0.946 11 V CB 1.958 33.771 31.823 -0.017 0.000 1.183 11 V HN 0.810 nan 8.190 nan 0.000 0.446 12 K N 6.264 126.649 120.400 -0.025 0.000 2.098 12 K HA 0.781 5.101 4.320 -0.000 0.000 0.257 12 K C -2.318 174.268 176.600 -0.023 0.000 0.999 12 K CA -1.341 54.929 56.287 -0.028 0.000 0.924 12 K CB 1.456 33.932 32.500 -0.040 0.000 1.028 12 K HN 0.756 nan 8.250 nan 0.000 0.466 13 P HA 0.355 nan 4.420 nan 0.000 0.289 13 P C -1.192 176.086 177.300 -0.038 0.000 1.302 13 P CA -0.801 62.290 63.100 -0.016 0.000 0.923 13 P CB 1.034 32.730 31.700 -0.007 0.000 1.238 14 C N -1.133 118.157 119.300 -0.017 0.000 2.341 14 C HA 0.652 5.112 4.460 -0.000 0.000 0.338 14 C C 0.967 175.982 174.990 0.041 0.000 1.257 14 C CA -0.565 58.432 59.018 -0.034 0.000 1.883 14 C CB -0.204 27.552 27.740 0.027 0.000 2.334 14 C HN 0.706 nan 8.230 nan 0.000 0.524 15 T N 0.848 115.428 114.554 0.043 0.000 2.908 15 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 15 T C -1.608 173.199 174.700 0.178 0.000 1.019 15 T CA -0.300 61.859 62.100 0.099 0.000 1.152 15 T CB 0.194 69.132 68.868 0.117 0.000 0.966 15 T HN 0.643 nan 8.240 nan 0.000 0.540 16 P HA -0.039 nan 4.420 nan 0.000 0.221 16 P C 1.186 178.566 177.300 0.134 0.000 1.145 16 P CA 0.714 63.861 63.100 0.078 0.000 0.795 16 P CB 0.130 31.833 31.700 0.005 0.000 0.775 17 E N -1.578 118.713 120.200 0.151 0.000 2.482 17 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 17 E C 0.413 177.138 176.600 0.208 0.000 1.047 17 E CA -0.082 56.401 56.400 0.138 0.000 0.869 17 E CB -0.371 29.388 29.700 0.099 0.000 0.836 17 E HN 0.176 nan 8.360 nan 0.000 0.520 18 F N 0.498 120.554 119.950 0.177 0.000 2.859 18 F HA 0.080 4.607 4.527 -0.000 0.000 0.315 18 F C 0.039 176.083 175.800 0.407 0.000 1.207 18 F CA 0.331 58.518 58.000 0.311 0.000 1.370 18 F CB -0.192 38.976 39.000 0.280 0.000 1.314 18 F HN 0.024 nan 8.300 nan 0.000 0.555 19 Y N -1.195 119.121 120.300 0.025 0.000 3.042 19 Y HA 0.025 4.575 4.550 -0.000 0.000 0.230 19 Y C 1.803 177.715 175.900 0.019 0.000 1.107 19 Y CA -0.092 58.020 58.100 0.020 0.000 1.346 19 Y CB -0.023 38.418 38.460 -0.031 0.000 1.421 19 Y HN -0.122 nan 8.280 nan 0.000 0.438 20 Q N 0.484 120.367 119.800 0.138 0.000 2.561 20 Q HA -0.037 4.302 4.340 -0.000 0.000 0.217 20 Q C 0.901 176.922 176.000 0.036 0.000 0.980 20 Q CA 1.631 57.483 55.803 0.082 0.000 0.927 20 Q CB -0.575 28.188 28.738 0.041 0.000 0.980 20 Q HN 0.630 nan 8.270 nan 0.000 0.525 21 T N -5.660 108.843 114.554 -0.084 0.000 3.460 21 T HA 0.344 4.693 4.350 -0.000 0.000 0.304 21 T C 0.436 174.828 174.700 -0.514 0.000 0.991 21 T CA -0.374 61.568 62.100 -0.264 0.000 0.975 21 T CB -0.064 68.593 68.868 -0.352 0.000 1.196 21 T HN 0.299 nan 8.240 nan 0.000 0.490 22 H N -1.127 117.832 119.070 -0.185 0.000 2.129 22 H HA 0.204 4.760 4.556 -0.000 0.000 0.165 22 H C 1.200 176.353 175.328 -0.291 0.000 0.928 22 H CA 0.053 55.897 56.048 -0.339 0.000 0.904 22 H CB 0.102 29.405 29.762 -0.765 0.000 0.940 22 H HN 0.224 nan 8.280 nan 0.000 0.394 23 F N 2.581 122.236 119.950 -0.491 0.000 2.250 23 F HA -0.171 4.355 4.527 -0.000 0.000 0.301 23 F C 2.011 177.617 175.800 -0.325 0.000 1.077 23 F CA 1.172 58.775 58.000 -0.662 0.000 1.348 23 F CB -0.429 37.578 39.000 -1.655 0.000 1.040 23 F HN 0.065 nan 8.300 nan 0.000 0.509 24 Q N 1.701 121.150 119.800 -0.584 0.000 1.914 24 Q HA -0.226 4.114 4.340 -0.000 0.000 0.222 24 Q C 1.810 177.516 176.000 -0.491 0.000 1.031 24 Q CA 2.705 58.123 55.803 -0.642 0.000 0.886 24 Q CB -0.956 27.654 28.738 -0.213 0.000 0.982 24 Q HN 0.772 nan 8.270 nan 0.000 0.417 25 L N -2.107 118.957 121.223 -0.265 0.000 3.064 25 L HA 0.681 5.021 4.340 -0.000 0.000 0.233 25 L C 0.056 176.844 176.870 -0.138 0.000 1.333 25 L CA -0.469 54.266 54.840 -0.176 0.000 1.140 25 L CB 0.372 42.363 42.059 -0.113 0.000 1.519 25 L HN -0.017 nan 8.230 nan 0.000 0.493 26 A N -0.597 122.127 122.820 -0.160 0.000 2.392 26 A HA 0.740 5.060 4.320 -0.000 0.000 0.283 26 A C -1.067 176.539 177.584 0.037 0.000 1.197 26 A CA -0.615 51.357 52.037 -0.108 0.000 0.895 26 A CB 0.607 19.541 19.000 -0.110 0.000 1.400 26 A HN 0.226 nan 8.150 nan 0.000 0.461 27 Y N 0.765 121.036 120.300 -0.048 0.000 2.336 27 Y HA 0.302 4.852 4.550 -0.000 0.000 0.331 27 Y C 1.244 177.140 175.900 -0.007 0.000 1.211 27 Y CA -0.547 57.539 58.100 -0.024 0.000 1.346 27 Y CB 0.306 38.775 38.460 0.015 0.000 1.271 27 Y HN 0.582 nan 8.280 nan 0.000 0.538 28 R N 2.321 122.901 120.500 0.134 0.000 2.502 28 R HA 0.131 4.471 4.340 -0.000 0.000 0.292 28 R C -0.522 175.875 176.300 0.162 0.000 0.998 28 R CA 0.246 56.415 56.100 0.115 0.000 1.056 28 R CB 0.009 30.350 30.300 0.068 0.000 0.939 28 R HN 0.440 nan 8.270 nan 0.000 0.411 29 L N 3.839 125.187 121.223 0.208 0.000 2.806 29 L HA 0.087 4.427 4.340 -0.000 0.000 0.319 29 L C -0.495 176.503 176.870 0.214 0.000 1.307 29 L CA 0.358 55.318 54.840 0.201 0.000 0.710 29 L CB 0.569 42.764 42.059 0.226 0.000 1.093 29 L HN 0.711 nan 8.230 nan 0.000 0.546 30 Q N -1.310 118.610 119.800 0.201 0.000 2.115 30 Q HA 0.408 4.748 4.340 -0.000 0.000 0.249 30 Q C 0.046 176.096 176.000 0.083 0.000 0.830 30 Q CA -0.075 55.831 55.803 0.171 0.000 1.104 30 Q CB 0.537 29.427 28.738 0.252 0.000 1.207 30 Q HN 0.408 nan 8.270 nan 0.000 0.464 31 S N 0.898 116.629 115.700 0.052 0.000 2.617 31 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 31 S C -0.134 174.453 174.600 -0.021 0.000 1.292 31 S CA -0.757 57.452 58.200 0.016 0.000 1.010 31 S CB 1.242 64.448 63.200 0.010 0.000 0.944 31 S HN 0.404 nan 8.310 nan 0.000 0.536 32 R N 1.497 121.985 120.500 -0.020 0.000 2.473 32 R HA 0.440 4.780 4.340 -0.000 0.000 0.303 32 R C -2.636 173.649 176.300 -0.026 0.000 1.002 32 R CA -1.487 54.594 56.100 -0.031 0.000 0.884 32 R CB 1.221 31.510 30.300 -0.017 0.000 1.173 32 R HN 0.562 nan 8.270 nan 0.000 0.464 33 P HA 0.146 nan 4.420 nan 0.000 0.272 33 P C 0.195 177.404 177.300 -0.152 0.000 1.254 33 P CA -0.488 62.565 63.100 -0.079 0.000 0.795 33 P CB 0.781 32.453 31.700 -0.046 0.000 1.022 34 R N -0.452 119.847 120.500 -0.334 0.000 2.313 34 R HA 0.361 4.701 4.340 -0.000 0.000 0.199 34 R C 0.623 176.611 176.300 -0.520 0.000 0.958 34 R CA 0.500 56.329 56.100 -0.451 0.000 1.047 34 R CB -0.270 29.653 30.300 -0.628 0.000 0.955 34 R HN 0.780 nan 8.270 nan 0.000 0.481 35 G N -0.672 107.914 108.800 -0.357 0.000 2.351 35 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.353 35 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.353 35 G C -1.526 173.467 174.900 0.154 0.000 1.358 35 G CA -1.102 43.976 45.100 -0.036 0.000 0.995 35 G HN -0.019 nan 8.290 nan 0.000 0.611 36 L N 0.369 121.763 121.223 0.285 0.000 2.325 36 L HA 0.737 5.077 4.340 -0.000 0.000 0.279 36 L C 0.747 177.898 176.870 0.469 0.000 1.054 36 L CA -0.680 54.355 54.840 0.325 0.000 0.804 36 L CB 1.629 43.742 42.059 0.091 0.000 1.200 36 L HN 1.057 nan 8.230 nan 0.000 0.436 37 A N 3.520 126.532 122.820 0.320 0.000 2.355 37 A HA 0.742 5.062 4.320 -0.000 0.000 0.317 37 A C -1.322 176.139 177.584 -0.206 0.000 1.094 37 A CA -0.459 51.559 52.037 -0.032 0.000 0.764 37 A CB 1.700 20.548 19.000 -0.252 0.000 1.230 37 A HN 0.512 nan 8.150 nan 0.000 0.448 38 L N 3.026 123.930 121.223 -0.531 0.000 2.356 38 L HA 0.680 5.020 4.340 -0.000 0.000 0.277 38 L C -0.915 175.767 176.870 -0.314 0.000 0.996 38 L CA -0.170 54.281 54.840 -0.649 0.000 0.822 38 L CB 2.025 43.265 42.059 -1.364 0.000 1.256 38 L HN 0.350 nan 8.230 nan 0.000 0.413 39 V N 6.609 126.461 119.914 -0.104 0.000 2.435 39 V HA 0.250 4.370 4.120 -0.000 0.000 0.263 39 V C 0.314 176.485 176.094 0.129 0.000 1.087 39 V CA -0.466 61.866 62.300 0.053 0.000 1.253 39 V CB 0.438 32.335 31.823 0.122 0.000 1.462 39 V HN 0.706 nan 8.190 nan 0.000 0.547 40 L N 3.404 124.638 121.223 0.020 0.000 2.477 40 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 40 L C 0.362 177.248 176.870 0.026 0.000 1.157 40 L CA 0.586 55.433 54.840 0.010 0.000 0.889 40 L CB 0.778 42.828 42.059 -0.016 0.000 1.158 40 L HN 0.650 nan 8.230 nan 0.000 0.473 41 S N 3.015 118.690 115.700 -0.041 0.000 2.789 41 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 41 S C -0.880 173.650 174.600 -0.115 0.000 1.153 41 S CA -1.111 57.059 58.200 -0.051 0.000 1.084 41 S CB 0.973 64.148 63.200 -0.040 0.000 1.036 41 S HN 0.623 nan 8.310 nan 0.000 0.484 42 N N 2.859 121.534 118.700 -0.043 0.000 2.405 42 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 42 N C 0.928 176.360 175.510 -0.131 0.000 1.152 42 N CA -0.356 52.596 53.050 -0.163 0.000 0.948 42 N CB 1.337 39.773 38.487 -0.085 0.000 1.111 42 N HN 0.483 nan 8.380 nan 0.000 0.485 43 V N 1.777 121.556 119.914 -0.226 0.000 2.581 43 V HA 0.019 4.138 4.120 -0.000 0.000 0.240 43 V C 0.551 176.762 176.094 0.194 0.000 1.054 43 V CA 0.802 63.113 62.300 0.018 0.000 1.076 43 V CB -0.349 31.525 31.823 0.085 0.000 0.748 43 V HN 0.644 nan 8.190 nan 0.000 0.474 44 H N -0.594 118.335 119.070 -0.235 0.000 2.458 44 H HA 0.536 5.092 4.556 -0.000 0.000 0.330 44 H C -1.503 173.620 175.328 -0.342 0.000 1.111 44 H CA -0.604 55.449 56.048 0.008 0.000 1.245 44 H CB 1.188 31.001 29.762 0.086 0.000 1.456 44 H HN 0.207 nan 8.280 nan 0.000 0.488 45 F N 0.743 120.821 119.950 0.213 0.000 2.529 45 F HA 0.156 4.683 4.527 -0.000 0.000 0.320 45 F C 1.145 176.987 175.800 0.071 0.000 1.118 45 F CA -0.753 57.315 58.000 0.114 0.000 0.915 45 F CB 2.087 41.132 39.000 0.076 0.000 1.161 45 F HN 0.589 nan 8.300 nan 0.000 0.445 46 T N -0.162 114.503 114.554 0.184 0.000 3.395 46 T HA 0.552 4.902 4.350 -0.000 0.000 0.230 46 T C 1.355 176.106 174.700 0.085 0.000 0.958 46 T CA 0.576 62.743 62.100 0.111 0.000 1.377 46 T CB -0.837 68.073 68.868 0.070 0.000 1.124 46 T HN 1.111 nan 8.240 nan 0.000 0.425 47 G N 2.751 111.595 108.800 0.074 0.000 2.566 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.308 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.308 47 G C -0.062 174.851 174.900 0.022 0.000 1.317 47 G CA 0.421 45.549 45.100 0.048 0.000 0.930 47 G HN 1.114 nan 8.290 nan 0.000 0.547 48 E N 0.439 120.641 120.200 0.004 0.000 2.490 48 E HA 0.454 4.804 4.350 -0.000 0.000 0.232 48 E C -0.169 176.415 176.600 -0.026 0.000 1.091 48 E CA -0.871 55.527 56.400 -0.004 0.000 1.050 48 E CB 0.357 30.058 29.700 0.002 0.000 1.342 48 E HN 0.532 nan 8.360 nan 0.000 0.454 49 K N 1.370 121.753 120.400 -0.029 0.000 6.236 49 K HA -0.215 4.105 4.320 -0.000 0.000 0.607 49 K C -0.169 176.373 176.600 -0.096 0.000 1.570 49 K CA 1.001 57.259 56.287 -0.049 0.000 1.551 49 K CB -0.927 31.552 32.500 -0.036 0.000 1.812 49 K HN 0.712 nan 8.250 nan 0.000 0.338 50 E N -0.282 119.831 120.200 -0.145 0.000 3.269 50 E HA 0.064 4.414 4.350 -0.000 0.000 0.272 50 E C -0.011 176.374 176.600 -0.358 0.000 1.191 50 E CA -0.444 55.801 56.400 -0.257 0.000 1.940 50 E CB 0.149 29.629 29.700 -0.366 0.000 2.232 50 E HN 0.144 nan 8.360 nan 0.000 0.979 51 L N 1.842 122.827 121.223 -0.397 0.000 2.488 51 L HA 0.455 4.795 4.340 -0.000 0.000 0.249 51 L C 0.063 176.776 176.870 -0.263 0.000 1.151 51 L CA 0.373 54.868 54.840 -0.576 0.000 0.806 51 L CB -0.073 41.492 42.059 -0.823 0.000 1.261 51 L HN 0.163 nan 8.230 nan 0.000 0.484 52 E N -0.980 119.103 120.200 -0.195 0.000 2.416 52 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 52 E C -1.216 175.523 176.600 0.231 0.000 0.935 52 E CA -0.755 55.679 56.400 0.056 0.000 0.784 52 E CB 1.460 31.183 29.700 0.039 0.000 1.301 52 E HN 0.212 nan 8.360 nan 0.000 0.454 53 F N 2.135 122.152 119.950 0.111 0.000 2.608 53 F HA 0.013 4.540 4.527 -0.000 0.000 0.380 53 F C 1.162 177.046 175.800 0.139 0.000 1.083 53 F CA 0.040 58.112 58.000 0.120 0.000 1.266 53 F CB 0.567 39.566 39.000 -0.003 0.000 1.076 53 F HN 0.335 nan 8.300 nan 0.000 0.574 54 R N 3.457 123.583 120.500 -0.623 0.000 2.416 54 R HA -0.091 4.249 4.340 -0.000 0.000 0.205 54 R C 0.499 176.465 176.300 -0.557 0.000 1.150 54 R CA 0.787 56.589 56.100 -0.497 0.000 1.139 54 R CB -1.721 28.381 30.300 -0.330 0.000 0.861 54 R HN 0.769 nan 8.270 nan 0.000 0.480 55 S N -0.208 115.153 115.700 -0.565 0.000 4.454 55 S HA -0.161 4.309 4.470 -0.000 0.000 0.400 55 S C 1.190 175.748 174.600 -0.070 0.000 0.563 55 S CA 0.636 58.795 58.200 -0.069 0.000 1.318 55 S CB -0.803 62.474 63.200 0.129 0.000 1.958 55 S HN 0.643 nan 8.310 nan 0.000 0.349 56 G N 2.736 111.515 108.800 -0.035 0.000 2.176 56 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.232 56 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.232 56 G C 0.942 175.815 174.900 -0.045 0.000 0.986 56 G CA 0.266 45.359 45.100 -0.010 0.000 0.643 56 G HN 1.666 nan 8.290 nan 0.000 0.522 57 G N 0.173 108.894 108.800 -0.131 0.000 2.509 57 G HA2 0.126 4.086 3.960 -0.000 0.000 0.218 57 G HA3 0.126 4.086 3.960 -0.000 0.000 0.218 57 G C 1.060 175.953 174.900 -0.012 0.000 1.124 57 G CA 1.704 46.744 45.100 -0.100 0.000 0.776 57 G HN 0.533 nan 8.290 nan 0.000 0.547 58 D N -0.284 120.128 120.400 0.019 0.000 2.213 58 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 58 D C 2.588 178.950 176.300 0.103 0.000 0.961 58 D CA 0.209 54.268 54.000 0.099 0.000 0.853 58 D CB 0.171 41.052 40.800 0.134 0.000 0.967 58 D HN 0.194 nan 8.370 nan 0.000 0.496 59 V N 1.146 121.094 119.914 0.058 0.000 2.323 59 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 59 V C 1.654 177.756 176.094 0.013 0.000 1.041 59 V CA 1.610 63.928 62.300 0.031 0.000 1.025 59 V CB -0.402 31.430 31.823 0.015 0.000 0.656 59 V HN 0.105 nan 8.190 nan 0.000 0.451 60 D N -0.593 119.817 120.400 0.016 0.000 2.106 60 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 60 D C 2.074 178.387 176.300 0.021 0.000 0.997 60 D CA 2.005 56.006 54.000 0.002 0.000 0.834 60 D CB -0.451 40.355 40.800 0.011 0.000 0.956 60 D HN 0.599 nan 8.370 nan 0.000 0.448 61 H N 0.430 119.485 119.070 -0.025 0.000 2.319 61 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 61 H C 2.025 177.343 175.328 -0.017 0.000 1.097 61 H CA 2.209 58.251 56.048 -0.010 0.000 1.285 61 H CB -0.182 29.580 29.762 0.000 0.000 1.368 61 H HN -0.060 nan 8.280 nan 0.000 0.495 62 S N -0.905 114.752 115.700 -0.070 0.000 2.345 62 S HA -0.154 4.315 4.470 -0.000 0.000 0.220 62 S C 2.176 176.686 174.600 -0.150 0.000 1.031 62 S CA 1.496 59.620 58.200 -0.127 0.000 0.996 62 S CB -0.424 62.757 63.200 -0.031 0.000 0.882 62 S HN 0.614 nan 8.310 nan 0.000 0.445 63 T N 2.981 117.463 114.554 -0.121 0.000 2.685 63 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 63 T C 1.712 176.255 174.700 -0.262 0.000 1.034 63 T CA 1.174 63.180 62.100 -0.157 0.000 1.149 63 T CB -0.460 68.329 68.868 -0.132 0.000 0.860 63 T HN 0.225 nan 8.240 nan 0.000 0.449 64 L N 0.359 121.407 121.223 -0.292 0.000 2.044 64 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 64 L C 2.716 179.348 176.870 -0.398 0.000 1.075 64 L CA 0.804 55.351 54.840 -0.487 0.000 0.747 64 L CB -0.592 41.308 42.059 -0.265 0.000 0.903 64 L HN 0.142 nan 8.230 nan 0.000 0.435 65 V N -0.320 119.462 119.914 -0.220 0.000 2.282 65 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 65 V C 2.547 178.594 176.094 -0.079 0.000 1.057 65 V CA 2.501 64.734 62.300 -0.111 0.000 1.032 65 V CB -0.978 30.711 31.823 -0.223 0.000 0.645 65 V HN 0.497 nan 8.190 nan 0.000 0.447 66 T N 0.488 114.963 114.554 -0.132 0.000 2.643 66 T HA -0.209 4.141 4.350 -0.000 0.000 0.264 66 T C 1.915 176.546 174.700 -0.116 0.000 1.045 66 T CA 1.939 63.982 62.100 -0.096 0.000 1.155 66 T CB -0.471 68.337 68.868 -0.100 0.000 0.863 66 T HN 0.310 nan 8.240 nan 0.000 0.420 67 L N 0.831 121.909 121.223 -0.241 0.000 1.997 67 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 67 L C 1.968 178.698 176.870 -0.233 0.000 1.074 67 L CA 1.933 56.584 54.840 -0.315 0.000 0.763 67 L CB -1.104 40.620 42.059 -0.558 0.000 0.890 67 L HN 0.179 nan 8.230 nan 0.000 0.434 68 F N -0.021 119.851 119.950 -0.131 0.000 2.365 68 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 68 F C 2.526 178.356 175.800 0.050 0.000 1.090 68 F CA 1.350 59.276 58.000 -0.124 0.000 1.408 68 F CB -0.828 38.059 39.000 -0.187 0.000 1.060 68 F HN 0.195 nan 8.300 nan 0.000 0.534 69 K N 0.524 121.034 120.400 0.185 0.000 2.116 69 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 69 K C 1.816 178.494 176.600 0.130 0.000 1.052 69 K CA 0.811 57.193 56.287 0.158 0.000 0.952 69 K CB -0.105 32.446 32.500 0.086 0.000 0.729 69 K HN 0.255 nan 8.250 nan 0.000 0.446 70 L N 0.873 122.145 121.223 0.082 0.000 2.478 70 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 70 L C 1.743 178.675 176.870 0.103 0.000 1.140 70 L CA 0.267 55.144 54.840 0.063 0.000 0.842 70 L CB -0.056 42.011 42.059 0.014 0.000 0.953 70 L HN 0.147 nan 8.230 nan 0.000 0.452 71 L N 0.054 121.385 121.223 0.180 0.000 2.591 71 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 71 L C 1.075 178.142 176.870 0.330 0.000 1.133 71 L CA 0.384 55.384 54.840 0.267 0.000 0.880 71 L CB -0.086 42.169 42.059 0.327 0.000 1.033 71 L HN 0.430 nan 8.230 nan 0.000 0.450 72 G N -0.665 108.290 108.800 0.258 0.000 2.325 72 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 72 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 72 G C -0.587 174.324 174.900 0.019 0.000 1.108 72 G CA -0.630 44.539 45.100 0.115 0.000 0.881 72 G HN 0.164 nan 8.290 nan 0.000 0.494 73 Y N 0.044 120.409 120.300 0.109 0.000 2.350 73 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 73 Y C 0.304 176.277 175.900 0.122 0.000 0.961 73 Y CA -1.590 56.578 58.100 0.113 0.000 1.100 73 Y CB 1.682 40.210 38.460 0.114 0.000 1.179 73 Y HN 0.198 nan 8.280 nan 0.000 0.454 74 D N 3.934 124.465 120.400 0.218 0.000 2.385 74 D HA 0.034 4.674 4.640 -0.000 0.000 0.260 74 D C -0.565 175.944 176.300 0.348 0.000 1.326 74 D CA 0.345 54.481 54.000 0.226 0.000 1.023 74 D CB 0.310 41.221 40.800 0.185 0.000 1.083 74 D HN 0.387 nan 8.370 nan 0.000 0.517 75 V N 4.789 124.891 119.914 0.314 0.000 2.509 75 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 75 V C -0.395 175.933 176.094 0.390 0.000 1.047 75 V CA -0.328 62.160 62.300 0.314 0.000 0.952 75 V CB 1.242 33.191 31.823 0.210 0.000 0.988 75 V HN 0.521 nan 8.190 nan 0.000 0.469 76 H N 4.055 123.179 119.070 0.091 0.000 2.850 76 H HA 0.872 5.428 4.556 -0.000 0.000 0.297 76 H C -0.605 174.735 175.328 0.020 0.000 1.508 76 H CA -0.478 55.611 56.048 0.067 0.000 1.513 76 H CB 2.137 31.959 29.762 0.101 0.000 1.803 76 H HN 0.797 nan 8.280 nan 0.000 0.830 77 V N -0.947 119.070 119.914 0.172 0.000 3.167 77 V HA 0.511 4.631 4.120 -0.000 0.000 0.293 77 V C -1.437 174.711 176.094 0.091 0.000 1.379 77 V CA -1.006 61.379 62.300 0.143 0.000 1.019 77 V CB 2.084 34.028 31.823 0.201 0.000 1.115 77 V HN 0.507 nan 8.190 nan 0.000 0.442 78 L N 1.227 122.486 121.223 0.060 0.000 2.505 78 L HA 0.839 5.179 4.340 -0.000 0.000 0.259 78 L C -1.123 175.700 176.870 -0.078 0.000 0.952 78 L CA -0.213 54.624 54.840 -0.004 0.000 0.840 78 L CB 2.462 44.517 42.059 -0.006 0.000 1.358 78 L HN 0.914 nan 8.230 nan 0.000 0.409 79 C N -0.241 118.989 119.300 -0.118 0.000 2.898 79 C HA 0.386 4.846 4.460 -0.000 0.000 0.304 79 C C -0.806 174.068 174.990 -0.193 0.000 1.237 79 C CA -0.896 58.000 59.018 -0.203 0.000 1.529 79 C CB 2.012 29.602 27.740 -0.250 0.000 2.021 79 C HN 0.935 nan 8.230 nan 0.000 0.474 80 D N 2.538 122.788 120.400 -0.249 0.000 2.980 80 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 80 D C -0.096 176.091 176.300 -0.188 0.000 1.225 80 D CA 1.158 54.987 54.000 -0.285 0.000 0.804 80 D CB -0.170 40.431 40.800 -0.332 0.000 0.906 80 D HN 0.533 nan 8.370 nan 0.000 0.396 81 Q N 0.077 119.792 119.800 -0.141 0.000 2.297 81 Q HA 0.522 4.862 4.340 -0.000 0.000 0.269 81 Q C 0.798 176.774 176.000 -0.039 0.000 1.051 81 Q CA -0.559 55.202 55.803 -0.071 0.000 0.869 81 Q CB 1.760 30.476 28.738 -0.037 0.000 1.346 81 Q HN 0.417 nan 8.270 nan 0.000 0.457 82 T N -2.979 111.570 114.554 -0.007 0.000 2.934 82 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 82 T C 1.216 175.943 174.700 0.046 0.000 1.005 82 T CA -0.091 62.026 62.100 0.027 0.000 1.041 82 T CB 1.301 70.183 68.868 0.025 0.000 1.042 82 T HN 0.569 nan 8.240 nan 0.000 0.505 83 A N 0.976 123.839 122.820 0.072 0.000 1.881 83 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 83 A C 2.370 179.981 177.584 0.044 0.000 1.215 83 A CA 2.369 54.446 52.037 0.066 0.000 0.648 83 A CB -1.437 17.608 19.000 0.075 0.000 0.832 83 A HN 0.992 nan 8.150 nan 0.000 0.455 84 Q N -0.744 119.080 119.800 0.040 0.000 2.096 84 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 84 Q C 2.035 178.052 176.000 0.029 0.000 0.982 84 Q CA 1.915 57.737 55.803 0.031 0.000 0.850 84 Q CB -0.182 28.573 28.738 0.028 0.000 0.901 84 Q HN 0.813 nan 8.270 nan 0.000 0.422 85 E N -0.154 120.063 120.200 0.027 0.000 2.118 85 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 85 E C 2.098 178.717 176.600 0.031 0.000 0.992 85 E CA 1.388 57.803 56.400 0.024 0.000 0.804 85 E CB -0.087 29.621 29.700 0.013 0.000 0.741 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 M N 0.383 120.003 119.600 0.034 0.000 2.059 86 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 86 M C 2.623 178.955 176.300 0.054 0.000 1.072 86 M CA 1.546 56.871 55.300 0.042 0.000 1.117 86 M CB -0.442 32.183 32.600 0.041 0.000 1.320 86 M HN 0.085 nan 8.290 nan 0.000 0.408 87 Q N 0.616 120.444 119.800 0.046 0.000 2.181 87 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 87 Q C 1.793 177.821 176.000 0.047 0.000 0.980 87 Q CA 1.771 57.603 55.803 0.047 0.000 0.862 87 Q CB -0.009 28.748 28.738 0.033 0.000 0.905 87 Q HN 0.549 nan 8.270 nan 0.000 0.429 88 E N 0.082 120.307 120.200 0.042 0.000 2.028 88 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 88 E C 1.756 178.387 176.600 0.053 0.000 0.984 88 E CA 1.072 57.495 56.400 0.038 0.000 0.800 88 E CB 0.189 29.908 29.700 0.032 0.000 0.758 88 E HN 0.249 nan 8.360 nan 0.000 0.448 89 K N 0.075 120.513 120.400 0.064 0.000 2.296 89 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 89 K C 2.141 178.823 176.600 0.136 0.000 1.048 89 K CA 0.319 56.659 56.287 0.089 0.000 0.966 89 K CB 0.128 32.673 32.500 0.076 0.000 0.754 89 K HN 0.165 nan 8.250 nan 0.000 0.466 90 L N 0.989 122.289 121.223 0.129 0.000 2.072 90 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 90 L C 2.789 179.747 176.870 0.147 0.000 1.079 90 L CA 1.255 56.215 54.840 0.200 0.000 0.752 90 L CB -0.243 41.937 42.059 0.202 0.000 0.906 90 L HN 0.273 nan 8.230 nan 0.000 0.436 91 Q N -0.012 119.822 119.800 0.057 0.000 2.135 91 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 91 Q C 1.879 177.867 176.000 -0.020 0.000 0.981 91 Q CA 1.620 57.404 55.803 -0.031 0.000 0.856 91 Q CB 0.088 28.817 28.738 -0.015 0.000 0.902 91 Q HN 0.500 nan 8.270 nan 0.000 0.425 92 N N 0.034 118.766 118.700 0.053 0.000 2.106 92 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 92 N C 1.535 177.101 175.510 0.093 0.000 1.029 92 N CA 1.157 54.245 53.050 0.063 0.000 0.848 92 N CB -0.538 38.004 38.487 0.091 0.000 1.007 92 N HN 0.269 nan 8.380 nan 0.000 0.423 93 F N 2.046 122.018 119.950 0.037 0.000 2.161 93 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 93 F C 2.216 178.095 175.800 0.131 0.000 1.089 93 F CA 1.273 59.322 58.000 0.082 0.000 1.282 93 F CB -0.319 38.753 39.000 0.120 0.000 1.010 93 F HN 0.027 nan 8.300 nan 0.000 0.485 94 A N -0.335 122.430 122.820 -0.091 0.000 1.930 94 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 94 A C 2.108 179.589 177.584 -0.172 0.000 1.175 94 A CA 1.457 53.234 52.037 -0.433 0.000 0.627 94 A CB -0.507 17.952 19.000 -0.902 0.000 0.815 94 A HN 0.475 nan 8.150 nan 0.000 0.443 95 Q N -0.223 119.515 119.800 -0.103 0.000 2.163 95 Q HA 0.132 4.472 4.340 -0.000 0.000 0.198 95 Q C 0.524 176.500 176.000 -0.040 0.000 0.954 95 Q CA 0.068 55.840 55.803 -0.051 0.000 0.851 95 Q CB -0.615 28.095 28.738 -0.048 0.000 0.928 95 Q HN 0.650 nan 8.270 nan 0.000 0.459 96 L N 4.744 125.902 121.223 -0.107 0.000 2.987 96 L HA -0.164 4.176 4.340 -0.000 0.000 0.308 96 L C -1.012 175.728 176.870 -0.216 0.000 1.140 96 L CA -0.462 54.262 54.840 -0.194 0.000 0.889 96 L CB -0.341 41.509 42.059 -0.349 0.000 1.285 96 L HN 0.112 nan 8.230 nan 0.000 0.500 97 P HA -0.252 nan 4.420 nan 0.000 0.222 97 P C 1.235 178.471 177.300 -0.107 0.000 1.142 97 P CA 1.645 64.695 63.100 -0.083 0.000 0.788 97 P CB 0.221 31.889 31.700 -0.053 0.000 0.767 98 A N 0.546 123.250 122.820 -0.194 0.000 1.908 98 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 98 A C 2.133 179.634 177.584 -0.138 0.000 1.181 98 A CA 1.432 53.363 52.037 -0.177 0.000 0.627 98 A CB -1.817 17.053 19.000 -0.217 0.000 0.818 98 A HN 0.201 nan 8.150 nan 0.000 0.445 99 H N 0.131 119.147 119.070 -0.090 0.000 2.472 99 H HA -0.168 4.387 4.556 -0.000 0.000 0.296 99 H C 2.116 177.416 175.328 -0.046 0.000 1.120 99 H CA 1.746 57.747 56.048 -0.078 0.000 1.250 99 H CB -0.285 29.416 29.762 -0.102 0.000 1.366 99 H HN 0.582 nan 8.280 nan 0.000 0.524 100 R N -0.213 120.323 120.500 0.061 0.000 2.120 100 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 100 R C 2.388 178.700 176.300 0.021 0.000 1.123 100 R CA 1.261 57.380 56.100 0.031 0.000 0.975 100 R CB -0.221 30.084 30.300 0.010 0.000 0.866 100 R HN 0.168 nan 8.270 nan 0.000 0.446 101 V N 1.325 121.247 119.914 0.013 0.000 3.174 101 V HA -0.022 4.098 4.120 -0.000 0.000 0.254 101 V C 0.922 177.025 176.094 0.015 0.000 1.120 101 V CA 0.941 63.247 62.300 0.010 0.000 1.114 101 V CB 0.160 31.982 31.823 -0.001 0.000 0.756 101 V HN 0.417 nan 8.190 nan 0.000 0.467 102 T N -2.221 112.348 114.554 0.026 0.000 2.788 102 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 102 T C 0.443 175.164 174.700 0.035 0.000 1.007 102 T CA 0.047 62.163 62.100 0.027 0.000 1.005 102 T CB 0.997 69.895 68.868 0.050 0.000 1.012 102 T HN 0.313 nan 8.240 nan 0.000 0.530 103 D N -0.128 120.289 120.400 0.030 0.000 2.398 103 D HA 0.215 4.855 4.640 -0.000 0.000 0.210 103 D C 0.591 176.927 176.300 0.061 0.000 1.094 103 D CA 0.189 54.213 54.000 0.040 0.000 0.839 103 D CB 0.494 41.328 40.800 0.058 0.000 0.963 103 D HN 0.734 nan 8.370 nan 0.000 0.506 104 S N -1.201 114.552 115.700 0.088 0.000 2.661 104 S HA 0.525 4.995 4.470 -0.000 0.000 0.268 104 S C -1.329 173.379 174.600 0.181 0.000 1.162 104 S CA -0.938 57.347 58.200 0.142 0.000 0.817 104 S CB 2.392 65.734 63.200 0.236 0.000 1.141 104 S HN 0.067 nan 8.310 nan 0.000 0.477 105 C N 1.094 120.490 119.300 0.159 0.000 2.880 105 C HA 0.809 5.269 4.460 -0.000 0.000 0.320 105 C C -1.536 173.435 174.990 -0.031 0.000 1.176 105 C CA -0.511 58.575 59.018 0.113 0.000 1.390 105 C CB -0.052 27.669 27.740 -0.031 0.000 1.846 105 C HN 0.882 nan 8.230 nan 0.000 0.478 106 I N 4.588 125.099 120.570 -0.097 0.000 2.689 106 I HA 0.728 4.898 4.170 -0.000 0.000 0.299 106 I C -0.883 174.959 176.117 -0.459 0.000 1.059 106 I CA -0.701 60.373 61.300 -0.376 0.000 1.055 106 I CB 2.241 39.813 38.000 -0.713 0.000 1.243 106 I HN 0.380 nan 8.210 nan 0.000 0.425 107 V N 4.224 123.805 119.914 -0.556 0.000 2.655 107 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 107 V C -0.563 175.391 176.094 -0.233 0.000 1.082 107 V CA -0.500 61.500 62.300 -0.499 0.000 0.899 107 V CB 1.844 33.250 31.823 -0.694 0.000 1.014 107 V HN 0.815 nan 8.190 nan 0.000 0.429 108 A N 6.268 129.016 122.820 -0.120 0.000 2.304 108 A HA 0.919 5.239 4.320 -0.000 0.000 0.314 108 A C -0.993 176.634 177.584 0.071 0.000 1.187 108 A CA -0.446 51.651 52.037 0.099 0.000 0.810 108 A CB 0.848 19.985 19.000 0.228 0.000 1.183 108 A HN 0.793 nan 8.150 nan 0.000 0.487 109 L N 3.432 124.716 121.223 0.101 0.000 2.298 109 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 109 L C -1.386 175.538 176.870 0.090 0.000 1.013 109 L CA -0.571 54.314 54.840 0.075 0.000 0.824 109 L CB 1.296 43.390 42.059 0.059 0.000 1.221 109 L HN 0.544 nan 8.230 nan 0.000 0.418 110 L N 3.357 124.630 121.223 0.084 0.000 2.356 110 L HA 0.793 5.133 4.340 -0.000 0.000 0.277 110 L C 0.011 176.926 176.870 0.074 0.000 0.996 110 L CA 0.111 54.995 54.840 0.073 0.000 0.822 110 L CB 1.734 43.837 42.059 0.074 0.000 1.256 110 L HN 0.623 nan 8.230 nan 0.000 0.413 111 S N 0.120 115.863 115.700 0.070 0.000 2.655 111 S HA 0.455 4.924 4.470 -0.000 0.000 0.273 111 S C -1.415 173.204 174.600 0.032 0.000 1.177 111 S CA -0.702 57.586 58.200 0.145 0.000 0.918 111 S CB 0.616 63.974 63.200 0.264 0.000 1.217 111 S HN 0.625 nan 8.310 nan 0.000 0.492 112 H N -0.084 119.050 119.070 0.105 0.000 2.508 112 H HA 0.685 5.241 4.556 -0.000 0.000 0.358 112 H C 0.607 176.041 175.328 0.176 0.000 1.212 112 H CA 0.864 56.927 56.048 0.025 0.000 1.356 112 H CB 1.155 30.793 29.762 -0.208 0.000 1.525 112 H HN 0.955 nan 8.280 nan 0.000 0.578 113 G N -0.607 108.387 108.800 0.322 0.000 2.490 113 G HA2 0.458 4.418 3.960 -0.000 0.000 0.308 113 G HA3 0.458 4.418 3.960 -0.000 0.000 0.308 113 G C -1.151 173.762 174.900 0.021 0.000 1.286 113 G CA 0.029 45.179 45.100 0.084 0.000 0.825 113 G HN 0.654 nan 8.290 nan 0.000 0.479 114 V N -3.935 115.915 119.914 -0.107 0.000 3.202 114 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 114 V C -0.463 175.594 176.094 -0.061 0.000 1.283 114 V CA -1.153 61.108 62.300 -0.066 0.000 1.065 114 V CB 1.702 33.459 31.823 -0.111 0.000 1.079 114 V HN 0.746 nan 8.190 nan 0.000 0.448 115 E N 0.789 120.968 120.200 -0.034 0.000 2.694 115 E HA 0.270 4.620 4.350 -0.000 0.000 0.250 115 E C 1.308 177.884 176.600 -0.039 0.000 0.963 115 E CA 1.967 58.352 56.400 -0.024 0.000 0.949 115 E CB 0.412 30.104 29.700 -0.014 0.000 0.911 115 E HN 1.690 nan 8.360 nan 0.000 0.500 116 G N 2.453 111.236 108.800 -0.029 0.000 2.267 116 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 116 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 116 G C 0.279 175.139 174.900 -0.067 0.000 0.998 116 G CA 0.516 45.596 45.100 -0.033 0.000 0.620 116 G HN 0.954 nan 8.290 nan 0.000 0.529 117 A N -0.661 122.102 122.820 -0.096 0.000 2.593 117 A HA 0.878 5.198 4.320 -0.000 0.000 0.290 117 A C -0.497 176.997 177.584 -0.150 0.000 1.126 117 A CA -0.240 51.720 52.037 -0.128 0.000 0.695 117 A CB 1.122 20.033 19.000 -0.149 0.000 1.290 117 A HN 1.688 nan 8.150 nan 0.000 0.414 118 I N -2.209 118.287 120.570 -0.123 0.000 2.603 118 I HA 0.738 4.908 4.170 -0.000 0.000 0.300 118 I C -1.271 174.821 176.117 -0.042 0.000 1.017 118 I CA -0.869 60.393 61.300 -0.062 0.000 1.098 118 I CB 1.511 39.524 38.000 0.021 0.000 1.279 118 I HN 0.569 nan 8.210 nan 0.000 0.437 119 Y N 2.771 123.138 120.300 0.112 0.000 2.304 119 Y HA 0.620 5.170 4.550 -0.000 0.000 0.327 119 Y C 1.050 177.094 175.900 0.241 0.000 1.209 119 Y CA 0.180 58.371 58.100 0.153 0.000 1.299 119 Y CB 1.611 40.157 38.460 0.143 0.000 1.249 119 Y HN 0.783 nan 8.280 nan 0.000 0.519 120 G N 0.248 109.290 108.800 0.403 0.000 2.461 120 G HA2 0.402 4.362 3.960 -0.000 0.000 0.329 120 G HA3 0.402 4.362 3.960 -0.000 0.000 0.329 120 G C 0.645 175.723 174.900 0.297 0.000 1.170 120 G CA -0.429 44.830 45.100 0.266 0.000 0.935 120 G HN 0.739 nan 8.290 nan 0.000 0.492 121 V N -1.564 118.363 119.914 0.021 0.000 2.828 121 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 121 V C 1.821 177.965 176.094 0.083 0.000 1.101 121 V CA 2.352 64.569 62.300 -0.138 0.000 1.123 121 V CB -0.414 31.213 31.823 -0.326 0.000 0.704 121 V HN 0.731 nan 8.190 nan 0.000 0.493 122 D N 1.232 121.689 120.400 0.096 0.000 2.264 122 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 122 D C 1.877 178.250 176.300 0.123 0.000 0.966 122 D CA 1.545 55.601 54.000 0.093 0.000 0.864 122 D CB 0.081 40.929 40.800 0.081 0.000 0.933 122 D HN 0.774 nan 8.370 nan 0.000 0.499 123 G N 0.767 109.678 108.800 0.185 0.000 2.217 123 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 123 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 123 G C 0.450 175.497 174.900 0.245 0.000 0.990 123 G CA 0.358 45.538 45.100 0.133 0.000 0.627 123 G HN 0.408 nan 8.290 nan 0.000 0.522 124 K N 0.009 120.550 120.400 0.235 0.000 2.090 124 K HA 0.735 5.054 4.320 -0.000 0.000 0.249 124 K C 0.455 177.188 176.600 0.221 0.000 0.995 124 K CA -0.618 55.794 56.287 0.208 0.000 0.914 124 K CB 1.042 33.613 32.500 0.117 0.000 1.057 124 K HN 0.178 nan 8.250 nan 0.000 0.462 125 L N 1.736 123.017 121.223 0.095 0.000 2.387 125 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 125 L C -0.787 176.073 176.870 -0.016 0.000 1.059 125 L CA -1.065 53.754 54.840 -0.034 0.000 0.801 125 L CB 0.929 42.893 42.059 -0.160 0.000 1.223 125 L HN 0.372 nan 8.230 nan 0.000 0.456 126 L N 1.788 122.984 121.223 -0.045 0.000 2.457 126 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 126 L C -0.644 176.186 176.870 -0.066 0.000 0.979 126 L CA -0.359 54.462 54.840 -0.032 0.000 0.857 126 L CB 1.392 43.446 42.059 -0.007 0.000 1.213 126 L HN 0.414 nan 8.230 nan 0.000 0.418 127 Q N 4.709 124.472 119.800 -0.062 0.000 2.263 127 Q HA 0.079 4.419 4.340 -0.000 0.000 0.289 127 Q C 1.149 177.079 176.000 -0.117 0.000 1.061 127 Q CA 0.355 56.112 55.803 -0.076 0.000 0.927 127 Q CB 1.226 29.936 28.738 -0.048 0.000 1.154 127 Q HN 0.824 nan 8.270 nan 0.000 0.378 128 L N 1.869 122.996 121.223 -0.159 0.000 2.191 128 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 128 L C 2.120 178.742 176.870 -0.414 0.000 1.103 128 L CA 1.044 55.682 54.840 -0.336 0.000 0.769 128 L CB -0.146 41.739 42.059 -0.289 0.000 0.908 128 L HN 0.594 nan 8.230 nan 0.000 0.438 129 Q N -0.031 119.698 119.800 -0.119 0.000 2.170 129 Q HA -0.184 4.155 4.340 -0.000 0.000 0.203 129 Q C 2.093 178.095 176.000 0.004 0.000 0.976 129 Q CA 1.318 57.141 55.803 0.033 0.000 0.858 129 Q CB 0.060 28.830 28.738 0.053 0.000 0.907 129 Q HN 0.386 nan 8.270 nan 0.000 0.433 130 E N -0.764 119.411 120.200 -0.042 0.000 2.106 130 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 130 E C 2.060 178.661 176.600 0.002 0.000 0.984 130 E CA 1.005 57.401 56.400 -0.007 0.000 0.806 130 E CB -0.289 29.403 29.700 -0.012 0.000 0.750 130 E HN 0.222 nan 8.360 nan 0.000 0.458 131 V N 1.316 121.171 119.914 -0.098 0.000 2.233 131 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 131 V C 2.220 178.392 176.094 0.130 0.000 1.050 131 V CA 1.876 64.150 62.300 -0.043 0.000 1.010 131 V CB -0.704 30.959 31.823 -0.267 0.000 0.637 131 V HN 0.072 nan 8.190 nan 0.000 0.444 132 F N 0.240 120.224 119.950 0.058 0.000 2.095 132 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 132 F C 2.608 178.496 175.800 0.146 0.000 1.104 132 F CA 1.707 59.684 58.000 -0.038 0.000 1.232 132 F CB -1.212 37.620 39.000 -0.280 0.000 0.987 132 F HN 0.161 nan 8.300 nan 0.000 0.475 133 Q N 0.713 120.671 119.800 0.263 0.000 2.096 133 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 133 Q C 2.198 178.302 176.000 0.173 0.000 0.993 133 Q CA 1.974 57.880 55.803 0.172 0.000 0.862 133 Q CB -0.437 28.361 28.738 0.101 0.000 0.915 133 Q HN 0.464 nan 8.270 nan 0.000 0.416 134 L N -0.607 120.726 121.223 0.183 0.000 2.263 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 134 L C 1.254 178.070 176.870 -0.090 0.000 1.111 134 L CA 0.934 55.790 54.840 0.027 0.000 0.773 134 L CB -0.284 41.753 42.059 -0.036 0.000 0.906 134 L HN 0.226 nan 8.230 nan 0.000 0.439 135 F N -0.920 119.128 119.950 0.163 0.000 2.654 135 F HA 0.096 4.623 4.527 -0.000 0.000 0.303 135 F C 1.165 177.027 175.800 0.103 0.000 1.099 135 F CA -1.411 56.679 58.000 0.150 0.000 1.270 135 F CB -0.328 38.851 39.000 0.299 0.000 1.024 135 F HN 0.124 nan 8.300 nan 0.000 0.548 136 D N -0.999 119.533 120.400 0.219 0.000 2.274 136 D HA -0.056 4.584 4.640 -0.000 0.000 0.256 136 D C 0.960 177.305 176.300 0.074 0.000 1.274 136 D CA -0.040 54.036 54.000 0.128 0.000 0.998 136 D CB 0.258 41.110 40.800 0.086 0.000 1.139 136 D HN -0.169 nan 8.370 nan 0.000 0.540 137 N N -0.990 117.735 118.700 0.041 0.000 2.463 137 N HA 0.082 4.822 4.740 -0.000 0.000 0.181 137 N C 1.002 176.518 175.510 0.011 0.000 1.078 137 N CA 0.799 53.861 53.050 0.019 0.000 0.902 137 N CB 0.004 38.495 38.487 0.008 0.000 0.970 137 N HN 0.521 nan 8.380 nan 0.000 0.451 138 A N 1.436 124.265 122.820 0.015 0.000 1.982 138 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 138 A C 1.801 179.385 177.584 -0.000 0.000 1.457 138 A CA 0.389 52.430 52.037 0.006 0.000 0.654 138 A CB -0.362 18.644 19.000 0.009 0.000 1.150 138 A HN 0.109 nan 8.150 nan 0.000 0.509 139 N N -0.694 118.007 118.700 0.001 0.000 2.443 139 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 139 N C 0.380 175.865 175.510 -0.043 0.000 1.037 139 N CA 1.287 54.327 53.050 -0.018 0.000 0.896 139 N CB -0.222 38.255 38.487 -0.016 0.000 0.959 139 N HN 0.454 nan 8.380 nan 0.000 0.442 140 C N 1.958 121.239 119.300 -0.032 0.000 3.465 140 C HA 0.307 4.766 4.460 -0.000 0.000 0.193 140 C C -1.447 173.529 174.990 -0.024 0.000 1.515 140 C CA -1.567 57.419 59.018 -0.053 0.000 1.340 140 C CB 0.146 27.831 27.740 -0.090 0.000 1.928 140 C HN 0.141 nan 8.230 nan 0.000 0.510 141 P HA -0.132 nan 4.420 nan 0.000 0.221 141 P C 1.370 178.664 177.300 -0.010 0.000 1.145 141 P CA 1.764 64.858 63.100 -0.011 0.000 0.795 141 P CB -0.025 31.669 31.700 -0.010 0.000 0.775 142 S N -1.296 114.400 115.700 -0.007 0.000 2.595 142 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 142 S C 1.541 176.145 174.600 0.006 0.000 0.974 142 S CA 0.382 58.588 58.200 0.009 0.000 0.942 142 S CB -0.961 62.260 63.200 0.035 0.000 0.766 142 S HN 0.176 nan 8.310 nan 0.000 0.536 143 L N 0.300 121.512 121.223 -0.019 0.000 3.184 143 L HA 0.284 4.624 4.340 -0.000 0.000 0.283 143 L C 0.044 176.900 176.870 -0.024 0.000 1.218 143 L CA -0.303 54.519 54.840 -0.030 0.000 1.028 143 L CB 0.326 42.348 42.059 -0.061 0.000 1.400 143 L HN 0.246 nan 8.230 nan 0.000 0.591 144 Q N 0.838 120.624 119.800 -0.024 0.000 2.386 144 Q HA 0.001 4.341 4.340 -0.000 0.000 0.282 144 Q C 0.319 176.277 176.000 -0.070 0.000 1.050 144 Q CA 0.180 55.963 55.803 -0.034 0.000 0.918 144 Q CB 0.224 28.946 28.738 -0.027 0.000 1.266 144 Q HN 0.227 nan 8.270 nan 0.000 0.423 145 N N 0.165 118.806 118.700 -0.097 0.000 2.765 145 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 145 N C -1.141 174.187 175.510 -0.303 0.000 1.063 145 N CA 1.374 54.315 53.050 -0.182 0.000 0.862 145 N CB -0.666 37.735 38.487 -0.143 0.000 1.145 145 N HN 0.537 nan 8.380 nan 0.000 0.581 146 K N 1.391 121.667 120.400 -0.207 0.000 2.235 146 K HA 0.330 4.650 4.320 -0.000 0.000 0.266 146 K C -2.303 174.217 176.600 -0.134 0.000 0.980 146 K CA -1.548 54.621 56.287 -0.197 0.000 0.849 146 K CB 1.789 34.245 32.500 -0.073 0.000 1.098 146 K HN -0.066 nan 8.250 nan 0.000 0.445 147 P HA -0.044 nan 4.420 nan 0.000 0.265 147 P C -1.224 176.154 177.300 0.130 0.000 1.193 147 P CA 0.092 63.303 63.100 0.185 0.000 0.765 147 P CB 0.440 32.455 31.700 0.525 0.000 0.823 148 K N 3.772 124.247 120.400 0.124 0.000 2.616 148 K HA 0.442 4.762 4.320 -0.000 0.000 0.241 148 K C -0.002 176.636 176.600 0.062 0.000 0.961 148 K CA -0.457 55.864 56.287 0.058 0.000 0.942 148 K CB 1.295 33.864 32.500 0.116 0.000 1.153 148 K HN 0.401 nan 8.250 nan 0.000 0.452 149 M N 2.462 122.019 119.600 -0.071 0.000 2.274 149 M HA 0.428 4.908 4.480 -0.000 0.000 0.344 149 M C -0.712 175.387 176.300 -0.334 0.000 1.161 149 M CA -0.184 55.034 55.300 -0.137 0.000 1.126 149 M CB 0.457 32.990 32.600 -0.110 0.000 1.522 149 M HN 0.329 nan 8.290 nan 0.000 0.461 150 F N 1.267 120.973 119.950 -0.407 0.000 2.556 150 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 150 F C -0.840 174.722 175.800 -0.397 0.000 1.106 150 F CA -0.608 57.257 58.000 -0.225 0.000 0.911 150 F CB 1.275 40.287 39.000 0.021 0.000 1.190 150 F HN 0.352 nan 8.300 nan 0.000 0.448 151 F N 3.809 123.848 119.950 0.148 0.000 2.523 151 F HA 0.429 4.956 4.527 -0.000 0.000 0.322 151 F C 0.120 175.996 175.800 0.128 0.000 1.361 151 F CA -0.540 57.545 58.000 0.142 0.000 1.151 151 F CB 0.293 39.396 39.000 0.171 0.000 1.391 151 F HN 0.233 nan 8.300 nan 0.000 0.566 152 I N 2.117 122.827 120.570 0.234 0.000 2.741 152 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 152 I C 0.220 176.425 176.117 0.147 0.000 1.192 152 I CA 0.560 61.960 61.300 0.168 0.000 1.426 152 I CB 0.546 38.623 38.000 0.129 0.000 1.367 152 I HN 0.361 nan 8.210 nan 0.000 0.563 153 Q N 7.022 126.893 119.800 0.119 0.000 2.674 153 Q HA 0.702 5.042 4.340 -0.000 0.000 0.249 153 Q C -1.350 174.680 176.000 0.051 0.000 1.011 153 Q CA -0.411 55.443 55.803 0.086 0.000 0.734 153 Q CB 1.373 30.163 28.738 0.087 0.000 1.201 153 Q HN 0.701 nan 8.270 nan 0.000 0.498 154 A N 1.209 124.054 122.820 0.042 0.000 2.588 154 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 154 A C -1.010 176.593 177.584 0.031 0.000 1.136 154 A CA -0.689 51.364 52.037 0.028 0.000 0.681 154 A CB 0.911 19.938 19.000 0.045 0.000 1.282 154 A HN 0.596 nan 8.150 nan 0.000 0.421 155 C N 0.320 119.649 119.300 0.049 0.000 2.463 155 C HA 0.542 5.002 4.460 -0.000 0.000 0.380 155 C C 1.605 176.632 174.990 0.060 0.000 1.264 155 C CA -0.214 58.845 59.018 0.068 0.000 2.161 155 C CB 0.112 27.930 27.740 0.130 0.000 2.515 155 C HN 0.843 nan 8.230 nan 0.000 0.565 156 R N 1.126 121.652 120.500 0.043 0.000 2.446 156 R HA 0.260 4.600 4.340 -0.000 0.000 0.254 156 R C 0.694 177.011 176.300 0.028 0.000 0.918 156 R CA 0.061 56.178 56.100 0.027 0.000 1.069 156 R CB 0.828 31.140 30.300 0.020 0.000 1.194 156 R HN 0.894 nan 8.270 nan 0.000 0.534 157 G N -0.830 107.993 108.800 0.038 0.000 2.975 157 G HA2 0.198 4.158 3.960 -0.000 0.000 0.291 157 G HA3 0.198 4.158 3.960 -0.000 0.000 0.291 157 G C -0.673 174.251 174.900 0.039 0.000 1.334 157 G CA -0.280 44.840 45.100 0.033 0.000 0.843 157 G HN -0.140 nan 8.290 nan 0.000 0.548 158 D N -1.183 119.234 120.400 0.027 0.000 2.415 158 D HA 0.078 4.718 4.640 -0.000 0.000 0.269 158 D C 0.214 176.523 176.300 0.015 0.000 1.099 158 D CA 0.256 54.269 54.000 0.021 0.000 0.865 158 D CB 1.217 42.025 40.800 0.013 0.000 1.359 158 D HN 0.482 nan 8.370 nan 0.000 0.506 159 E N 2.007 122.215 120.200 0.014 0.000 2.195 159 E HA 0.235 4.584 4.350 -0.000 0.000 0.271 159 E C -0.251 176.356 176.600 0.012 0.000 0.923 159 E CA -0.380 56.026 56.400 0.011 0.000 0.790 159 E CB 1.688 31.392 29.700 0.008 0.000 1.155 159 E HN -0.124 nan 8.360 nan 0.000 0.402 160 T N 0.579 115.140 114.554 0.011 0.000 2.813 160 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 160 T C -0.033 174.673 174.700 0.009 0.000 1.036 160 T CA -0.621 61.486 62.100 0.011 0.000 1.044 160 T CB 0.569 69.443 68.868 0.010 0.000 0.993 160 T HN 0.484 nan 8.240 nan 0.000 0.535 161 D N -0.503 119.902 120.400 0.009 0.000 2.316 161 D HA 0.289 4.929 4.640 -0.000 0.000 0.245 161 D C 1.243 177.547 176.300 0.006 0.000 1.171 161 D CA -0.547 53.458 54.000 0.007 0.000 0.856 161 D CB 0.817 41.621 40.800 0.008 0.000 1.090 161 D HN 0.490 nan 8.370 nan 0.000 0.476 162 R N 2.520 123.023 120.500 0.005 0.000 2.082 162 R HA 0.150 4.490 4.340 -0.000 0.000 0.234 162 R C 0.953 177.255 176.300 0.004 0.000 1.136 162 R CA 1.237 57.340 56.100 0.004 0.000 0.935 162 R CB -0.320 29.982 30.300 0.004 0.000 0.842 162 R HN 0.686 nan 8.270 nan 0.000 0.430 163 G N -1.019 107.783 108.800 0.004 0.000 2.629 163 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 163 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 163 G C -0.559 174.343 174.900 0.003 0.000 1.232 163 G CA -0.509 44.593 45.100 0.003 0.000 0.803 163 G HN 0.494 nan 8.290 nan 0.000 0.638 164 V N -2.240 117.676 119.914 0.002 0.000 3.285 164 V HA 1.003 5.123 4.120 -0.000 0.000 0.302 164 V C -0.545 175.550 176.094 0.002 0.000 1.247 164 V CA -0.474 61.827 62.300 0.002 0.000 1.035 164 V CB 2.000 33.824 31.823 0.002 0.000 1.223 164 V HN 0.841 nan 8.190 nan 0.000 0.475 165 D N 0.316 120.717 120.400 0.002 0.000 2.252 165 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 165 D C -0.190 176.110 176.300 0.001 0.000 1.009 165 D CA -0.171 53.830 54.000 0.001 0.000 0.870 165 D CB 1.919 42.719 40.800 0.001 0.000 1.251 165 D HN 0.755 nan 8.370 nan 0.000 0.460 166 Q N 1.045 120.845 119.800 0.001 0.000 2.253 166 Q HA -0.001 4.339 4.340 -0.000 0.000 0.210 166 Q C 0.122 176.122 176.000 0.001 0.000 0.907 166 Q CA -0.292 55.512 55.803 0.001 0.000 0.948 166 Q CB -0.048 28.691 28.738 0.001 0.000 1.033 166 Q HN 0.436 nan 8.270 nan 0.000 0.471 167 Q N 0.000 119.801 119.800 0.001 0.000 2.315 167 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 167 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 167 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481