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 1n33_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.516 176.600 -0.140 0.000 1.382 2 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 2 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 3 Q N -0.380 119.181 119.800 -0.399 0.000 2.391 3 Q HA 0.581 4.921 4.340 -0.000 0.000 0.279 3 Q C -2.162 173.433 176.000 -0.675 0.000 1.028 3 Q CA -0.463 55.155 55.803 -0.309 0.000 0.836 3 Q CB 1.674 30.250 28.738 -0.270 0.000 1.414 3 Q HN 0.110 nan 8.270 nan 0.000 0.397 4 Y N 0.989 121.392 120.300 0.171 0.000 2.521 4 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 4 Y C -1.653 174.506 175.900 0.431 0.000 1.121 4 Y CA -0.739 57.517 58.100 0.259 0.000 1.037 4 Y CB 1.952 40.586 38.460 0.290 0.000 1.330 4 Y HN 0.629 nan 8.280 nan 0.000 0.452 5 Y N 1.520 122.054 120.300 0.390 0.000 2.322 5 Y HA 0.738 5.288 4.550 -0.000 0.000 0.324 5 Y C -0.557 175.489 175.900 0.243 0.000 1.027 5 Y CA -0.867 57.475 58.100 0.404 0.000 1.179 5 Y CB 1.328 40.090 38.460 0.503 0.000 1.136 5 Y HN 0.814 nan 8.280 nan 0.000 0.449 6 G N 3.337 112.311 108.800 0.290 0.000 2.461 6 G HA2 0.445 4.405 3.960 -0.000 0.000 0.323 6 G HA3 0.445 4.405 3.960 -0.000 0.000 0.323 6 G C -0.216 174.674 174.900 -0.018 0.000 1.229 6 G CA -0.413 44.686 45.100 -0.001 0.000 0.941 6 G HN 0.629 nan 8.290 nan 0.000 0.477 7 T N 0.664 115.125 114.554 -0.155 0.000 3.311 7 T HA 0.496 4.846 4.350 -0.000 0.000 0.202 7 T C 1.159 175.879 174.700 0.034 0.000 0.880 7 T CA 0.885 62.977 62.100 -0.014 0.000 2.029 7 T CB -0.550 68.275 68.868 -0.072 0.000 1.693 7 T HN 1.982 nan 8.240 nan 0.000 0.438 8 G N 1.717 110.526 108.800 0.015 0.000 3.251 8 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.680 8 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.680 8 G C -0.678 174.241 174.900 0.032 0.000 1.129 8 G CA -0.813 44.303 45.100 0.028 0.000 0.994 8 G HN 0.491 nan 8.290 nan 0.000 0.450 9 R N 0.199 120.715 120.500 0.026 0.000 2.856 9 R HA 0.929 5.269 4.340 -0.000 0.000 0.258 9 R C 0.156 176.469 176.300 0.023 0.000 1.066 9 R CA -1.068 55.047 56.100 0.026 0.000 1.045 9 R CB 1.473 31.786 30.300 0.022 0.000 1.178 9 R HN 0.659 nan 8.270 nan 0.000 0.499 10 R N 0.762 121.274 120.500 0.021 0.000 3.262 10 R HA 0.075 4.415 4.340 -0.000 0.000 0.270 10 R C -1.390 174.918 176.300 0.013 0.000 1.147 10 R CA -0.562 55.548 56.100 0.016 0.000 1.189 10 R CB 0.134 30.444 30.300 0.016 0.000 1.271 10 R HN 0.652 nan 8.270 nan 0.000 0.447 11 K N 2.883 123.288 120.400 0.009 0.000 3.048 11 K HA -0.258 4.062 4.320 -0.000 0.000 0.274 11 K C -1.004 175.602 176.600 0.011 0.000 1.098 11 K CA 1.910 58.201 56.287 0.007 0.000 0.807 11 K CB -0.852 31.649 32.500 0.002 0.000 1.217 11 K HN 0.913 nan 8.250 nan 0.000 0.477 12 E N -3.252 116.957 120.200 0.015 0.000 2.312 12 E HA -0.151 4.199 4.350 -0.000 0.000 0.283 12 E C -1.026 175.589 176.600 0.025 0.000 1.066 12 E CA 0.564 56.975 56.400 0.018 0.000 0.817 12 E CB -1.497 28.212 29.700 0.016 0.000 1.304 12 E HN 0.493 nan 8.360 nan 0.000 0.407 13 A N 0.578 123.415 122.820 0.028 0.000 2.446 13 A HA 0.597 4.917 4.320 -0.000 0.000 0.282 13 A C -0.335 177.270 177.584 0.036 0.000 1.102 13 A CA -0.453 51.607 52.037 0.037 0.000 0.737 13 A CB 1.325 20.351 19.000 0.044 0.000 1.212 13 A HN 0.056 nan 8.150 nan 0.000 0.434 14 V N 1.443 121.377 119.914 0.033 0.000 2.427 14 V HA 0.769 4.889 4.120 -0.000 0.000 0.286 14 V C 0.497 176.604 176.094 0.021 0.000 1.034 14 V CA -0.119 62.200 62.300 0.032 0.000 0.893 14 V CB 1.403 33.245 31.823 0.031 0.000 0.982 14 V HN 1.273 nan 8.190 nan 0.000 0.452 15 A N 5.264 128.099 122.820 0.026 0.000 2.332 15 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 15 A C -0.172 177.405 177.584 -0.011 0.000 1.153 15 A CA -0.828 51.205 52.037 -0.006 0.000 0.764 15 A CB 0.829 19.843 19.000 0.024 0.000 1.174 15 A HN 0.843 nan 8.150 nan 0.000 0.467 16 R N 1.743 122.146 120.500 -0.162 0.000 2.216 16 R HA 0.421 4.761 4.340 -0.000 0.000 0.332 16 R C -0.996 175.006 176.300 -0.498 0.000 1.056 16 R CA -0.341 55.545 56.100 -0.357 0.000 0.901 16 R CB 1.156 30.979 30.300 -0.795 0.000 1.039 16 R HN 0.349 nan 8.270 nan 0.000 0.456 17 V N 5.908 125.731 119.914 -0.151 0.000 2.239 17 V HA 0.234 4.354 4.120 -0.000 0.000 0.267 17 V C -0.234 175.920 176.094 0.099 0.000 1.056 17 V CA -0.488 61.754 62.300 -0.095 0.000 0.830 17 V CB -0.228 31.614 31.823 0.031 0.000 1.090 17 V HN 0.644 nan 8.190 nan 0.000 0.459 18 F N 4.348 124.325 119.950 0.046 0.000 2.427 18 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 18 F C 0.296 176.193 175.800 0.161 0.000 1.100 18 F CA -0.609 57.471 58.000 0.134 0.000 1.191 18 F CB 0.993 40.082 39.000 0.148 0.000 1.128 18 F HN 0.210 nan 8.300 nan 0.000 0.533 19 L N 5.086 126.593 121.223 0.473 0.000 2.333 19 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 19 L C -0.510 176.768 176.870 0.681 0.000 1.004 19 L CA -0.690 54.400 54.840 0.416 0.000 0.820 19 L CB 1.810 44.026 42.059 0.262 0.000 1.247 19 L HN 0.621 nan 8.230 nan 0.000 0.416 20 R N 3.331 124.219 120.500 0.645 0.000 2.561 20 R HA 0.326 4.666 4.340 -0.000 0.000 0.297 20 R C -1.992 174.526 176.300 0.363 0.000 0.969 20 R CA -1.758 54.594 56.100 0.421 0.000 0.879 20 R CB 1.766 32.199 30.300 0.221 0.000 1.178 20 R HN 0.248 nan 8.270 nan 0.000 0.445 21 P HA -0.272 nan 4.420 nan 0.000 0.221 21 P C 0.689 177.961 177.300 -0.048 0.000 1.151 21 P CA 1.591 64.564 63.100 -0.211 0.000 0.843 21 P CB 0.050 31.660 31.700 -0.151 0.000 0.778 22 G N 0.182 109.028 108.800 0.076 0.000 3.365 22 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.238 22 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.238 22 G C 0.912 175.872 174.900 0.100 0.000 1.264 22 G CA 0.478 45.631 45.100 0.088 0.000 0.876 22 G HN 0.337 nan 8.290 nan 0.000 0.610 23 N N -0.655 118.088 118.700 0.072 0.000 2.520 23 N HA 0.233 4.973 4.740 -0.000 0.000 0.185 23 N C 1.312 176.872 175.510 0.083 0.000 1.068 23 N CA 1.187 54.277 53.050 0.066 0.000 0.911 23 N CB 0.263 38.776 38.487 0.043 0.000 0.961 23 N HN 1.514 nan 8.380 nan 0.000 0.446 24 G N -0.528 108.332 108.800 0.100 0.000 2.247 24 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.111 24 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.111 24 G C -0.563 174.364 174.900 0.044 0.000 1.045 24 G CA -0.544 44.603 45.100 0.078 0.000 0.715 24 G HN 0.287 nan 8.290 nan 0.000 0.485 25 K N 1.645 122.078 120.400 0.055 0.000 2.518 25 K HA 0.386 4.706 4.320 -0.000 0.000 0.244 25 K C 1.184 177.810 176.600 0.044 0.000 1.232 25 K CA -0.133 56.183 56.287 0.048 0.000 1.189 25 K CB 0.788 33.319 32.500 0.052 0.000 1.737 25 K HN 0.608 nan 8.250 nan 0.000 0.333 26 V N -0.658 119.254 119.914 -0.003 0.000 2.617 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 26 V C 0.027 176.131 176.094 0.016 0.000 1.040 26 V CA 0.145 62.412 62.300 -0.054 0.000 1.149 26 V CB 0.644 32.319 31.823 -0.246 0.000 0.914 26 V HN 0.326 nan 8.190 nan 0.000 0.487 27 T N 3.200 117.786 114.554 0.054 0.000 2.853 27 T HA 0.642 4.992 4.350 -0.000 0.000 0.311 27 T C -0.402 174.322 174.700 0.041 0.000 1.307 27 T CA -0.399 61.757 62.100 0.094 0.000 1.019 27 T CB 1.866 70.801 68.868 0.112 0.000 1.264 27 T HN 0.708 nan 8.240 nan 0.000 0.497 28 V N 0.834 120.737 119.914 -0.019 0.000 3.302 28 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 28 V C 0.063 176.055 176.094 -0.170 0.000 1.209 28 V CA -1.388 60.807 62.300 -0.175 0.000 1.032 28 V CB 1.019 32.668 31.823 -0.290 0.000 1.219 28 V HN 0.931 nan 8.190 nan 0.000 0.469 29 N N 2.441 120.970 118.700 -0.285 0.000 1.926 29 N HA -0.039 4.701 4.740 -0.000 0.000 0.270 29 N C 1.048 176.495 175.510 -0.105 0.000 1.332 29 N CA 1.110 54.037 53.050 -0.205 0.000 1.065 29 N CB -1.003 37.284 38.487 -0.332 0.000 1.465 29 N HN 1.192 nan 8.380 nan 0.000 0.472 30 G N 0.746 109.552 108.800 0.009 0.000 2.424 30 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.290 30 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.290 30 G C -0.148 174.744 174.900 -0.012 0.000 0.912 30 G CA 0.510 45.621 45.100 0.019 0.000 1.142 30 G HN 0.690 nan 8.290 nan 0.000 0.501 31 Q N -0.589 119.196 119.800 -0.026 0.000 2.364 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.251 31 Q C -0.827 175.167 176.000 -0.010 0.000 0.927 31 Q CA -0.931 54.858 55.803 -0.025 0.000 0.924 31 Q CB 1.371 30.080 28.738 -0.049 0.000 1.419 31 Q HN 0.315 nan 8.270 nan 0.000 0.427 32 D N 2.248 122.662 120.400 0.022 0.000 2.548 32 D HA -0.117 4.523 4.640 -0.000 0.000 0.231 32 D C 0.718 177.057 176.300 0.065 0.000 1.142 32 D CA 0.467 54.502 54.000 0.059 0.000 0.866 32 D CB 0.577 41.411 40.800 0.057 0.000 1.190 32 D HN 0.497 nan 8.370 nan 0.000 0.469 33 F N 4.374 124.293 119.950 -0.052 0.000 2.015 33 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 33 F C 1.836 177.608 175.800 -0.046 0.000 1.141 33 F CA 1.732 59.687 58.000 -0.075 0.000 1.192 33 F CB -0.461 38.551 39.000 0.021 0.000 0.957 33 F HN 0.462 nan 8.300 nan 0.000 0.491 34 N N 0.622 119.345 118.700 0.040 0.000 2.666 34 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 34 N C 0.943 176.420 175.510 -0.056 0.000 1.220 34 N CA 0.840 53.861 53.050 -0.048 0.000 0.928 34 N CB -0.168 38.359 38.487 0.068 0.000 0.997 34 N HN 0.478 nan 8.380 nan 0.000 0.447 35 E N -1.391 118.767 120.200 -0.070 0.000 2.490 35 E HA 0.075 4.425 4.350 -0.000 0.000 0.209 35 E C 0.828 177.396 176.600 -0.053 0.000 0.971 35 E CA -0.088 56.288 56.400 -0.041 0.000 0.988 35 E CB 0.101 29.800 29.700 -0.002 0.000 1.029 35 E HN 0.277 nan 8.360 nan 0.000 0.496 36 Y N -0.839 119.250 120.300 -0.351 0.000 2.503 36 Y HA 0.288 4.838 4.550 -0.000 0.000 0.277 36 Y C 0.005 175.713 175.900 -0.321 0.000 1.102 36 Y CA 0.206 58.046 58.100 -0.433 0.000 1.261 36 Y CB 0.461 38.477 38.460 -0.740 0.000 1.096 36 Y HN -0.124 nan 8.280 nan 0.000 0.546 37 F N 1.732 121.516 119.950 -0.277 0.000 2.701 37 F HA 0.271 4.798 4.527 -0.000 0.000 0.315 37 F C 0.450 176.096 175.800 -0.256 0.000 1.277 37 F CA -0.919 56.863 58.000 -0.363 0.000 1.180 37 F CB 0.185 38.893 39.000 -0.487 0.000 1.273 37 F HN -0.212 nan 8.300 nan 0.000 0.532 38 Q N 1.868 121.639 119.800 -0.049 0.000 2.300 38 Q HA 0.158 4.498 4.340 -0.000 0.000 0.262 38 Q C 0.701 176.679 176.000 -0.037 0.000 1.109 38 Q CA 0.144 55.922 55.803 -0.043 0.000 0.905 38 Q CB 0.891 29.604 28.738 -0.043 0.000 1.280 38 Q HN 0.809 nan 8.270 nan 0.000 0.426 39 G N 4.782 113.564 108.800 -0.030 0.000 2.374 39 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.289 39 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.289 39 G C -0.118 174.756 174.900 -0.043 0.000 1.004 39 G CA 0.211 45.293 45.100 -0.030 0.000 1.292 39 G HN 0.614 nan 8.290 nan 0.000 0.502 40 L N 1.418 122.608 121.223 -0.054 0.000 2.725 40 L HA 0.182 4.522 4.340 -0.000 0.000 0.270 40 L C 2.001 178.822 176.870 -0.082 0.000 1.422 40 L CA -0.831 53.960 54.840 -0.081 0.000 0.770 40 L CB 0.615 42.600 42.059 -0.124 0.000 1.081 40 L HN 0.221 nan 8.230 nan 0.000 0.527 41 V N -0.516 119.368 119.914 -0.051 0.000 2.456 41 V HA -0.537 3.583 4.120 -0.000 0.000 0.173 41 V C 2.486 178.555 176.094 -0.041 0.000 1.012 41 V CA 2.740 65.018 62.300 -0.037 0.000 1.403 41 V CB -1.144 30.659 31.823 -0.034 0.000 1.101 41 V HN 0.728 nan 8.190 nan 0.000 0.477 42 R N 0.084 120.547 120.500 -0.061 0.000 2.401 42 R HA -0.077 4.263 4.340 -0.000 0.000 0.198 42 R C 2.049 178.307 176.300 -0.070 0.000 0.980 42 R CA 1.816 57.879 56.100 -0.062 0.000 0.839 42 R CB -1.049 29.198 30.300 -0.089 0.000 0.717 42 R HN 0.951 nan 8.270 nan 0.000 0.464 43 A N -0.496 122.222 122.820 -0.170 0.000 1.293 43 A HA -0.357 3.963 4.320 -0.000 0.000 0.306 43 A C 2.128 179.755 177.584 0.071 0.000 3.208 43 A CA 3.052 54.948 52.037 -0.236 0.000 1.094 43 A CB -2.102 16.733 19.000 -0.275 0.000 1.469 43 A HN 0.286 nan 8.150 nan 0.000 0.722 44 V N -0.300 119.697 119.914 0.138 0.000 2.353 44 V HA -0.326 3.794 4.120 -0.000 0.000 0.260 44 V C 2.967 179.147 176.094 0.144 0.000 1.091 44 V CA 3.442 65.876 62.300 0.224 0.000 1.088 44 V CB -1.842 30.050 31.823 0.116 0.000 0.672 44 V HN 1.436 nan 8.190 nan 0.000 0.455 45 A N 0.215 123.078 122.820 0.071 0.000 1.870 45 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 45 A C 2.527 180.127 177.584 0.026 0.000 1.224 45 A CA 3.334 55.394 52.037 0.037 0.000 0.650 45 A CB -1.314 17.701 19.000 0.025 0.000 0.836 45 A HN 0.883 nan 8.150 nan 0.000 0.454 46 A N -0.668 122.198 122.820 0.078 0.000 2.001 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.224 46 A C 2.070 179.633 177.584 -0.035 0.000 1.203 46 A CA 2.120 54.203 52.037 0.077 0.000 0.667 46 A CB -0.824 18.326 19.000 0.249 0.000 0.823 46 A HN 0.642 nan 8.150 nan 0.000 0.473 47 L N -1.656 119.532 121.223 -0.058 0.000 2.446 47 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 47 L C 2.238 178.976 176.870 -0.220 0.000 1.116 47 L CA 0.832 55.567 54.840 -0.174 0.000 0.844 47 L CB -0.457 41.490 42.059 -0.186 0.000 0.970 47 L HN 0.398 nan 8.230 nan 0.000 0.457 48 E N 1.697 121.760 120.200 -0.228 0.000 2.164 48 E HA -0.230 4.120 4.350 -0.000 0.000 0.206 48 E C -0.580 175.660 176.600 -0.601 0.000 1.032 48 E CA 2.251 58.436 56.400 -0.359 0.000 0.832 48 E CB -1.191 28.289 29.700 -0.366 0.000 0.742 48 E HN 0.301 nan 8.360 nan 0.000 0.460 49 P HA -0.216 nan 4.420 nan 0.000 0.215 49 P C 1.617 178.685 177.300 -0.387 0.000 1.163 49 P CA 1.648 64.345 63.100 -0.672 0.000 0.894 49 P CB -0.174 31.283 31.700 -0.406 0.000 0.791 50 L N -0.672 120.379 121.223 -0.286 0.000 1.976 50 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 50 L C 3.031 179.800 176.870 -0.168 0.000 1.071 50 L CA 1.611 56.335 54.840 -0.194 0.000 0.746 50 L CB -0.857 41.103 42.059 -0.165 0.000 0.890 50 L HN -0.164 nan 8.230 nan 0.000 0.432 51 R N -0.088 120.311 120.500 -0.168 0.000 2.226 51 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 51 R C 2.103 178.329 176.300 -0.123 0.000 1.161 51 R CA 1.243 57.271 56.100 -0.120 0.000 0.997 51 R CB -0.454 29.780 30.300 -0.110 0.000 0.870 51 R HN 0.417 nan 8.270 nan 0.000 0.465 52 A N 0.179 122.886 122.820 -0.189 0.000 2.081 52 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 52 A C 1.530 179.032 177.584 -0.136 0.000 1.158 52 A CA 0.421 52.372 52.037 -0.144 0.000 0.724 52 A CB 0.589 19.476 19.000 -0.189 0.000 0.826 52 A HN 0.102 nan 8.150 nan 0.000 0.463 53 V N 0.286 120.086 119.914 -0.190 0.000 3.099 53 V HA 0.120 4.240 4.120 -0.000 0.000 0.356 53 V C 0.081 176.103 176.094 -0.119 0.000 1.364 53 V CA 0.490 62.645 62.300 -0.243 0.000 1.229 53 V CB -0.992 30.538 31.823 -0.490 0.000 1.227 53 V HN 0.586 nan 8.190 nan 0.000 0.493 54 D N 0.386 120.745 120.400 -0.069 0.000 3.041 54 D HA -0.294 4.346 4.640 -0.000 0.000 0.214 54 D C 1.480 177.784 176.300 0.007 0.000 1.153 54 D CA 1.395 55.382 54.000 -0.021 0.000 0.972 54 D CB -0.550 40.249 40.800 -0.003 0.000 1.126 54 D HN 0.603 nan 8.370 nan 0.000 0.400 55 A N -0.223 122.599 122.820 0.005 0.000 2.243 55 A HA 0.322 4.642 4.320 -0.000 0.000 0.195 55 A C 1.991 179.604 177.584 0.050 0.000 1.405 55 A CA 1.465 53.546 52.037 0.074 0.000 0.651 55 A CB -0.712 18.356 19.000 0.114 0.000 1.010 55 A HN 0.683 nan 8.150 nan 0.000 0.506 56 L N -2.922 118.313 121.223 0.020 0.000 3.640 56 L HA -0.277 4.063 4.340 -0.000 0.000 0.053 56 L C 0.978 177.871 176.870 0.038 0.000 4.284 56 L CA 1.640 56.477 54.840 -0.005 0.000 0.728 56 L CB -1.404 40.645 42.059 -0.018 0.000 3.467 56 L HN 0.880 nan 8.230 nan 0.000 0.808 57 G N -0.279 108.547 108.800 0.044 0.000 2.857 57 G HA2 0.502 4.462 3.960 -0.000 0.000 0.326 57 G HA3 0.502 4.462 3.960 -0.000 0.000 0.326 57 G C 0.447 175.390 174.900 0.073 0.000 0.950 57 G CA 0.521 45.653 45.100 0.054 0.000 1.400 57 G HN 0.563 nan 8.290 nan 0.000 0.473 58 R N 2.157 122.723 120.500 0.110 0.000 2.551 58 R HA -0.047 4.293 4.340 -0.000 0.000 0.038 58 R C -1.537 174.864 176.300 0.168 0.000 0.500 58 R CA -0.277 55.885 56.100 0.103 0.000 0.753 58 R CB -0.873 29.482 30.300 0.091 0.000 0.841 58 R HN 0.511 nan 8.270 nan 0.000 0.586 59 F N 0.873 120.838 119.950 0.026 0.000 2.639 59 F HA 0.302 4.829 4.527 -0.000 0.000 0.320 59 F C -1.461 174.350 175.800 0.017 0.000 1.128 59 F CA -0.994 57.022 58.000 0.027 0.000 1.037 59 F CB 1.760 40.785 39.000 0.042 0.000 1.288 59 F HN -0.057 nan 8.300 nan 0.000 0.463 60 D N 3.749 124.525 120.400 0.626 0.000 2.217 60 D HA 0.781 5.421 4.640 -0.000 0.000 0.248 60 D C -1.445 174.948 176.300 0.155 0.000 1.008 60 D CA -0.187 53.971 54.000 0.264 0.000 0.914 60 D CB 2.170 43.097 40.800 0.211 0.000 1.182 60 D HN 0.764 nan 8.370 nan 0.000 0.451 61 A N 2.184 125.031 122.820 0.045 0.000 2.459 61 A HA 0.495 4.815 4.320 -0.000 0.000 0.296 61 A C -1.971 175.680 177.584 0.111 0.000 1.039 61 A CA -0.732 51.316 52.037 0.018 0.000 0.698 61 A CB 0.921 19.826 19.000 -0.158 0.000 1.261 61 A HN 0.494 nan 8.150 nan 0.000 0.405 62 Y N 3.943 124.273 120.300 0.050 0.000 2.341 62 Y HA 0.746 5.296 4.550 -0.000 0.000 0.338 62 Y C -0.557 175.343 175.900 0.000 0.000 0.965 62 Y CA -1.334 56.796 58.100 0.049 0.000 1.108 62 Y CB 1.083 39.613 38.460 0.118 0.000 1.180 62 Y HN 0.793 nan 8.280 nan 0.000 0.458 63 I N 2.442 122.626 120.570 -0.644 0.000 2.969 63 I HA 0.760 4.930 4.170 -0.000 0.000 0.307 63 I C -0.922 174.767 176.117 -0.713 0.000 1.149 63 I CA -0.820 60.095 61.300 -0.642 0.000 1.008 63 I CB 2.482 40.312 38.000 -0.284 0.000 1.232 63 I HN 0.504 nan 8.210 nan 0.000 0.435 64 T N 2.061 116.267 114.554 -0.580 0.000 2.844 64 T HA 0.800 5.150 4.350 -0.000 0.000 0.274 64 T C -0.683 173.869 174.700 -0.247 0.000 0.991 64 T CA -0.780 61.070 62.100 -0.417 0.000 0.983 64 T CB 2.148 70.786 68.868 -0.383 0.000 1.310 64 T HN 0.799 nan 8.240 nan 0.000 0.596 65 V N 0.456 120.266 119.914 -0.173 0.000 2.811 65 V HA 0.557 4.677 4.120 -0.000 0.000 0.253 65 V C -2.151 173.914 176.094 -0.048 0.000 1.801 65 V CA -0.728 61.532 62.300 -0.068 0.000 0.886 65 V CB 1.736 33.566 31.823 0.013 0.000 1.362 65 V HN 0.964 nan 8.190 nan 0.000 0.455 66 R N 4.145 124.646 120.500 0.001 0.000 2.678 66 R HA 0.603 4.943 4.340 -0.000 0.000 0.267 66 R C -0.564 175.756 176.300 0.033 0.000 1.173 66 R CA 0.384 56.493 56.100 0.015 0.000 1.061 66 R CB 1.529 31.824 30.300 -0.008 0.000 1.262 66 R HN 2.601 nan 8.270 nan 0.000 0.427 67 G N 1.732 110.561 108.800 0.049 0.000 3.055 67 G HA2 0.390 4.350 3.960 -0.000 0.000 0.685 67 G HA3 0.390 4.350 3.960 -0.000 0.000 0.685 67 G C 0.152 175.082 174.900 0.050 0.000 1.212 67 G CA -0.284 44.842 45.100 0.043 0.000 0.822 67 G HN 1.520 nan 8.290 nan 0.000 0.610 68 G N 0.113 108.938 108.800 0.041 0.000 2.475 68 G HA2 0.565 4.525 3.960 -0.000 0.000 0.223 68 G HA3 0.565 4.525 3.960 -0.000 0.000 0.223 68 G C 0.835 175.757 174.900 0.037 0.000 1.201 68 G CA 0.931 46.052 45.100 0.035 0.000 0.962 68 G HN 2.747 nan 8.290 nan 0.000 0.586 69 G N -1.040 107.777 108.800 0.029 0.000 2.571 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.304 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.304 69 G C 0.587 175.494 174.900 0.012 0.000 1.314 69 G CA 0.586 45.695 45.100 0.016 0.000 0.975 69 G HN 0.737 nan 8.290 nan 0.000 0.485 70 K N 0.484 120.880 120.400 -0.007 0.000 2.117 70 K HA -0.261 4.059 4.320 -0.000 0.000 0.215 70 K C 2.748 179.271 176.600 -0.128 0.000 1.053 70 K CA 2.178 58.440 56.287 -0.042 0.000 0.935 70 K CB -0.206 32.217 32.500 -0.129 0.000 0.719 70 K HN 0.442 nan 8.250 nan 0.000 0.460 71 S N -0.120 115.502 115.700 -0.130 0.000 2.378 71 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 71 S C 2.140 176.674 174.600 -0.110 0.000 1.037 71 S CA 2.036 60.145 58.200 -0.150 0.000 1.069 71 S CB -0.959 62.182 63.200 -0.099 0.000 1.006 71 S HN 0.508 nan 8.310 nan 0.000 0.423 72 G N 1.325 110.095 108.800 -0.050 0.000 2.663 72 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.222 72 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.222 72 G C 1.444 176.343 174.900 -0.002 0.000 1.146 72 G CA 1.440 46.529 45.100 -0.018 0.000 0.764 72 G HN 0.759 nan 8.290 nan 0.000 0.608 73 Q N -0.121 119.694 119.800 0.025 0.000 2.030 73 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 73 Q C 2.630 178.644 176.000 0.024 0.000 0.986 73 Q CA 1.217 57.076 55.803 0.095 0.000 0.843 73 Q CB -0.363 28.526 28.738 0.252 0.000 0.904 73 Q HN 0.421 nan 8.270 nan 0.000 0.420 74 I N 1.718 122.178 120.570 -0.184 0.000 2.290 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.253 74 I C 2.002 178.065 176.117 -0.089 0.000 1.112 74 I CA 1.613 62.722 61.300 -0.319 0.000 1.377 74 I CB -1.006 36.727 38.000 -0.446 0.000 1.060 74 I HN 0.311 nan 8.210 nan 0.000 0.428 75 D N 0.384 120.757 120.400 -0.046 0.000 2.214 75 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 75 D C 2.194 178.515 176.300 0.034 0.000 0.973 75 D CA 1.428 55.430 54.000 0.003 0.000 0.880 75 D CB 0.115 40.914 40.800 -0.001 0.000 1.031 75 D HN 0.167 nan 8.370 nan 0.000 0.468 76 A N 1.319 124.160 122.820 0.035 0.000 1.881 76 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 76 A C 2.604 180.221 177.584 0.055 0.000 1.215 76 A CA 2.029 54.093 52.037 0.045 0.000 0.648 76 A CB -1.246 17.784 19.000 0.049 0.000 0.832 76 A HN 0.411 nan 8.150 nan 0.000 0.455 77 I N -0.377 120.239 120.570 0.076 0.000 2.145 77 I HA -0.333 3.837 4.170 -0.000 0.000 0.244 77 I C 2.609 178.757 176.117 0.053 0.000 1.075 77 I CA 2.005 63.356 61.300 0.085 0.000 1.332 77 I CB -0.302 37.809 38.000 0.185 0.000 1.033 77 I HN 0.359 nan 8.210 nan 0.000 0.410 78 K N 0.916 121.349 120.400 0.055 0.000 2.286 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 78 K C 1.960 178.582 176.600 0.036 0.000 1.045 78 K CA 1.400 57.703 56.287 0.027 0.000 0.935 78 K CB -0.209 32.323 32.500 0.054 0.000 0.737 78 K HN 0.298 nan 8.250 nan 0.000 0.460 79 L N 0.166 121.422 121.223 0.055 0.000 2.062 79 L HA -0.007 4.333 4.340 -0.000 0.000 0.202 79 L C 2.294 179.190 176.870 0.043 0.000 1.079 79 L CA 1.980 56.858 54.840 0.063 0.000 0.755 79 L CB -1.577 40.514 42.059 0.055 0.000 0.913 79 L HN 0.283 nan 8.230 nan 0.000 0.445 80 G N 0.762 109.585 108.800 0.038 0.000 2.513 80 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 80 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 80 G C 1.610 176.532 174.900 0.037 0.000 1.160 80 G CA 1.237 46.365 45.100 0.046 0.000 0.767 80 G HN 0.483 nan 8.290 nan 0.000 0.571 81 I N 1.265 121.833 120.570 -0.003 0.000 2.800 81 I HA -0.164 4.006 4.170 -0.000 0.000 0.266 81 I C 2.839 178.922 176.117 -0.058 0.000 1.249 81 I CA 0.789 62.052 61.300 -0.062 0.000 1.458 81 I CB -0.038 37.894 38.000 -0.115 0.000 1.093 81 I HN 0.307 nan 8.210 nan 0.000 0.466 82 A N 0.065 122.881 122.820 -0.008 0.000 2.035 82 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 82 A C 2.324 179.945 177.584 0.062 0.000 1.206 82 A CA 0.021 52.069 52.037 0.018 0.000 0.773 82 A CB -0.034 19.009 19.000 0.072 0.000 0.878 82 A HN 0.161 nan 8.150 nan 0.000 0.469 83 R N -0.165 120.373 120.500 0.062 0.000 2.060 83 R HA 0.002 4.342 4.340 -0.000 0.000 0.225 83 R C 2.484 178.851 176.300 0.111 0.000 1.155 83 R CA 1.259 57.400 56.100 0.069 0.000 0.930 83 R CB -0.470 29.848 30.300 0.029 0.000 0.829 83 R HN 0.417 nan 8.270 nan 0.000 0.433 84 A N 1.206 124.108 122.820 0.137 0.000 2.032 84 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 84 A C 2.018 179.753 177.584 0.251 0.000 1.165 84 A CA 1.143 53.324 52.037 0.240 0.000 0.645 84 A CB -0.512 18.680 19.000 0.321 0.000 0.807 84 A HN 0.273 nan 8.150 nan 0.000 0.453 85 L N -0.554 120.774 121.223 0.175 0.000 2.265 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 85 L C 2.027 179.091 176.870 0.324 0.000 1.117 85 L CA 1.689 56.665 54.840 0.226 0.000 0.782 85 L CB -0.114 42.003 42.059 0.096 0.000 0.914 85 L HN 0.179 nan 8.230 nan 0.000 0.441 86 V N -1.757 118.297 119.914 0.233 0.000 3.263 86 V HA -0.004 4.116 4.120 -0.000 0.000 0.248 86 V C 2.154 178.349 176.094 0.167 0.000 1.145 86 V CA 0.567 62.987 62.300 0.200 0.000 1.107 86 V CB -0.052 31.863 31.823 0.153 0.000 0.797 86 V HN 0.394 nan 8.190 nan 0.000 0.467 87 Q N -0.264 119.664 119.800 0.213 0.000 2.364 87 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 87 Q C 1.676 177.907 176.000 0.385 0.000 0.977 87 Q CA 1.541 57.493 55.803 0.248 0.000 0.885 87 Q CB 0.037 28.931 28.738 0.261 0.000 0.941 87 Q HN 0.841 nan 8.270 nan 0.000 0.464 88 Y N -0.040 120.358 120.300 0.162 0.000 2.362 88 Y HA -0.007 4.543 4.550 -0.000 0.000 0.258 88 Y C 0.524 176.398 175.900 -0.042 0.000 1.048 88 Y CA 0.069 58.176 58.100 0.012 0.000 1.070 88 Y CB 0.054 38.228 38.460 -0.477 0.000 1.028 88 Y HN 0.043 nan 8.280 nan 0.000 0.475 89 N N 2.296 120.634 118.700 -0.603 0.000 2.426 89 N HA 0.180 4.920 4.740 -0.000 0.000 0.257 89 N C -2.026 173.277 175.510 -0.346 0.000 1.002 89 N CA -2.265 50.302 53.050 -0.804 0.000 0.942 89 N CB 1.623 39.025 38.487 -1.807 0.000 1.112 89 N HN 0.128 nan 8.380 nan 0.000 0.499 90 P HA -0.008 nan 4.420 nan 0.000 0.220 90 P C -0.232 177.063 177.300 -0.008 0.000 1.152 90 P CA 0.950 64.033 63.100 -0.028 0.000 0.812 90 P CB 0.306 32.001 31.700 -0.008 0.000 0.792 91 D N -1.335 119.026 120.400 -0.064 0.000 2.390 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.235 91 D C 1.582 177.952 176.300 0.116 0.000 1.040 91 D CA 0.579 54.577 54.000 -0.004 0.000 0.923 91 D CB -0.807 39.966 40.800 -0.044 0.000 0.886 91 D HN 0.378 nan 8.370 nan 0.000 0.532 92 Y N 0.351 120.611 120.300 -0.066 0.000 2.314 92 Y HA -0.014 4.536 4.550 -0.000 0.000 0.294 92 Y C 2.276 178.166 175.900 -0.016 0.000 1.119 92 Y CA -0.034 58.031 58.100 -0.058 0.000 1.179 92 Y CB 0.275 38.682 38.460 -0.089 0.000 1.025 92 Y HN -0.096 nan 8.280 nan 0.000 0.541 93 R N 0.570 121.160 120.500 0.151 0.000 2.115 93 R HA -0.288 4.052 4.340 -0.000 0.000 0.239 93 R C 2.407 178.744 176.300 0.062 0.000 1.133 93 R CA 1.273 57.424 56.100 0.086 0.000 0.935 93 R CB -0.999 29.339 30.300 0.063 0.000 0.853 93 R HN 0.344 nan 8.270 nan 0.000 0.433 94 A N 1.254 124.110 122.820 0.060 0.000 1.670 94 A HA -0.368 3.952 4.320 -0.000 0.000 0.312 94 A C 1.926 179.527 177.584 0.029 0.000 3.495 94 A CA 2.681 54.744 52.037 0.043 0.000 0.917 94 A CB -0.716 18.315 19.000 0.052 0.000 0.783 94 A HN 0.426 nan 8.150 nan 0.000 0.530 95 K N -1.523 118.893 120.400 0.028 0.000 2.455 95 K HA 0.434 4.754 4.320 -0.000 0.000 0.206 95 K C 0.997 177.611 176.600 0.023 0.000 1.027 95 K CA 0.118 56.414 56.287 0.016 0.000 1.113 95 K CB 0.114 32.620 32.500 0.009 0.000 0.850 95 K HN 0.367 nan 8.250 nan 0.000 0.503 96 L N 0.307 121.550 121.223 0.033 0.000 2.463 96 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 96 L C 1.437 178.349 176.870 0.070 0.000 1.088 96 L CA 0.980 55.869 54.840 0.081 0.000 0.849 96 L CB 0.203 42.297 42.059 0.057 0.000 1.012 96 L HN -0.061 nan 8.230 nan 0.000 0.468 97 K N 0.144 120.559 120.400 0.025 0.000 2.116 97 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 97 K C -0.319 176.251 176.600 -0.050 0.000 1.052 97 K CA 0.977 57.259 56.287 -0.010 0.000 0.952 97 K CB -1.395 31.105 32.500 -0.000 0.000 0.729 97 K HN 0.271 nan 8.250 nan 0.000 0.446 98 P HA -0.163 nan 4.420 nan 0.000 0.216 98 P C 1.339 178.568 177.300 -0.117 0.000 1.157 98 P CA 1.077 64.143 63.100 -0.057 0.000 0.880 98 P CB 0.094 31.776 31.700 -0.030 0.000 0.791 99 L N -2.974 118.145 121.223 -0.173 0.000 2.179 99 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 99 L C 1.614 178.159 176.870 -0.541 0.000 1.096 99 L CA 1.846 56.446 54.840 -0.400 0.000 0.779 99 L CB -2.088 39.638 42.059 -0.555 0.000 0.922 99 L HN 0.216 nan 8.230 nan 0.000 0.443 100 G N 0.023 108.606 108.800 -0.362 0.000 2.212 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.255 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.255 100 G C 0.375 175.126 174.900 -0.249 0.000 1.062 100 G CA 0.018 44.971 45.100 -0.245 0.000 0.815 100 G HN 0.321 nan 8.290 nan 0.000 0.497 101 F N -0.326 119.611 119.950 -0.022 0.000 2.708 101 F HA 0.326 4.853 4.527 -0.000 0.000 0.299 101 F C 1.113 176.904 175.800 -0.015 0.000 1.289 101 F CA 0.395 58.382 58.000 -0.021 0.000 1.444 101 F CB 0.080 39.062 39.000 -0.029 0.000 1.086 101 F HN 0.267 nan 8.300 nan 0.000 0.528 102 L N -1.214 120.056 121.223 0.078 0.000 2.502 102 L HA 0.534 4.874 4.340 -0.000 0.000 0.249 102 L C -0.630 176.249 176.870 0.015 0.000 1.446 102 L CA -0.670 54.203 54.840 0.055 0.000 0.887 102 L CB 0.369 42.462 42.059 0.057 0.000 1.126 102 L HN -0.162 nan 8.230 nan 0.000 0.509 103 T N -0.053 114.507 114.554 0.010 0.000 3.706 103 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 103 T C -0.339 174.360 174.700 -0.002 0.000 0.693 103 T CA -0.561 61.536 62.100 -0.006 0.000 1.126 103 T CB 1.038 69.890 68.868 -0.027 0.000 1.043 103 T HN 0.351 nan 8.240 nan 0.000 0.501 104 R N 2.471 122.973 120.500 0.004 0.000 2.955 104 R HA -0.095 4.245 4.340 -0.000 0.000 0.334 104 R C -0.241 176.058 176.300 -0.000 0.000 0.778 104 R CA 0.106 56.209 56.100 0.005 0.000 1.110 104 R CB -0.533 29.769 30.300 0.004 0.000 0.889 104 R HN 0.578 nan 8.270 nan 0.000 0.396 105 D N 3.420 123.820 120.400 0.001 0.000 2.359 105 D HA 0.031 4.671 4.640 -0.000 0.000 0.273 105 D C 1.050 177.347 176.300 -0.004 0.000 1.362 105 D CA 0.622 54.619 54.000 -0.005 0.000 1.010 105 D CB 0.582 41.380 40.800 -0.003 0.000 1.090 105 D HN 0.522 nan 8.370 nan 0.000 0.521 106 A N 5.228 128.044 122.820 -0.006 0.000 1.978 106 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 106 A C 1.052 178.632 177.584 -0.006 0.000 1.170 106 A CA 0.673 52.707 52.037 -0.005 0.000 0.636 106 A CB -0.252 18.744 19.000 -0.007 0.000 0.810 106 A HN 0.611 nan 8.150 nan 0.000 0.448 107 R N 0.172 120.668 120.500 -0.008 0.000 2.763 107 R HA 0.173 4.513 4.340 -0.000 0.000 0.348 107 R C -1.156 175.140 176.300 -0.006 0.000 0.826 107 R CA 0.134 56.229 56.100 -0.009 0.000 1.109 107 R CB -0.443 29.850 30.300 -0.011 0.000 0.889 107 R HN 0.155 nan 8.270 nan 0.000 0.402 108 V N 3.683 123.593 119.914 -0.006 0.000 2.789 108 V HA 0.114 4.234 4.120 -0.000 0.000 0.311 108 V C 0.388 176.479 176.094 -0.005 0.000 1.073 108 V CA -1.112 61.186 62.300 -0.004 0.000 0.921 108 V CB 2.426 34.248 31.823 -0.002 0.000 1.009 108 V HN 0.465 nan 8.190 nan 0.000 0.426 109 V N 3.299 123.211 119.914 -0.004 0.000 2.726 109 V HA -0.065 4.055 4.120 -0.000 0.000 0.304 109 V C 0.744 176.835 176.094 -0.005 0.000 1.115 109 V CA 0.747 63.045 62.300 -0.004 0.000 1.264 109 V CB 0.341 32.163 31.823 -0.001 0.000 0.867 109 V HN 0.981 nan 8.190 nan 0.000 0.498 110 E N 5.366 125.562 120.200 -0.007 0.000 2.349 110 E HA 0.247 4.597 4.350 -0.000 0.000 0.262 110 E C 0.529 177.123 176.600 -0.010 0.000 1.088 110 E CA -0.855 55.539 56.400 -0.011 0.000 0.899 110 E CB 0.696 30.388 29.700 -0.014 0.000 1.044 110 E HN 0.617 nan 8.360 nan 0.000 0.420 111 R N 2.018 122.508 120.500 -0.016 0.000 2.738 111 R HA 0.083 4.423 4.340 -0.000 0.000 0.275 111 R C -0.552 175.736 176.300 -0.021 0.000 1.121 111 R CA -0.081 56.009 56.100 -0.017 0.000 1.207 111 R CB 0.619 30.905 30.300 -0.023 0.000 1.141 111 R HN 0.340 nan 8.270 nan 0.000 0.571 112 K N 2.782 123.172 120.400 -0.016 0.000 2.404 112 K HA 0.181 4.501 4.320 -0.000 0.000 0.257 112 K C -1.069 175.508 176.600 -0.038 0.000 1.026 112 K CA -0.585 55.694 56.287 -0.012 0.000 0.951 112 K CB 0.640 33.148 32.500 0.013 0.000 1.203 112 K HN 0.309 nan 8.250 nan 0.000 0.446 113 K N 2.551 122.897 120.400 -0.090 0.000 2.168 113 K HA 0.144 4.464 4.320 -0.000 0.000 0.258 113 K C 0.068 176.583 176.600 -0.142 0.000 1.010 113 K CA -0.202 55.958 56.287 -0.211 0.000 0.929 113 K CB -0.039 32.285 32.500 -0.293 0.000 0.998 113 K HN 0.347 nan 8.250 nan 0.000 0.479 114 Y N -1.382 118.913 120.300 -0.009 0.000 2.299 114 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 114 Y C 1.354 177.235 175.900 -0.031 0.000 1.287 114 Y CA -1.194 56.897 58.100 -0.015 0.000 1.424 114 Y CB -0.231 38.222 38.460 -0.012 0.000 1.326 114 Y HN 0.714 nan 8.280 nan 0.000 0.567 115 G N 0.559 109.494 108.800 0.225 0.000 2.225 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 115 G C -0.131 174.755 174.900 -0.023 0.000 1.024 115 G CA 0.631 45.791 45.100 0.100 0.000 0.784 115 G HN 0.744 nan 8.290 nan 0.000 0.507 116 K N -2.860 117.503 120.400 -0.061 0.000 2.250 116 K HA 0.612 4.932 4.320 -0.000 0.000 0.261 116 K C 0.348 176.847 176.600 -0.168 0.000 1.047 116 K CA -1.013 55.186 56.287 -0.146 0.000 0.884 116 K CB 0.824 33.285 32.500 -0.066 0.000 1.476 116 K HN 0.027 nan 8.250 nan 0.000 0.445 117 H N 0.826 119.910 119.070 0.023 0.000 2.885 117 H HA 0.162 4.718 4.556 -0.000 0.000 0.260 117 H C -0.596 174.738 175.328 0.010 0.000 0.985 117 H CA 0.540 56.599 56.048 0.019 0.000 1.210 117 H CB 0.623 30.395 29.762 0.017 0.000 1.466 117 H HN 0.437 nan 8.280 nan 0.000 0.493 118 K N -1.173 119.291 120.400 0.105 0.000 2.173 118 K HA 0.399 4.719 4.320 -0.000 0.000 0.323 118 K C 0.218 176.832 176.600 0.023 0.000 1.727 118 K CA 0.346 56.667 56.287 0.056 0.000 0.943 118 K CB -0.367 32.169 32.500 0.059 0.000 1.403 118 K HN 0.043 nan 8.250 nan 0.000 0.432 119 A N 1.748 124.565 122.820 -0.005 0.000 1.344 119 A HA -0.392 3.928 4.320 -0.000 0.000 0.222 119 A C 1.394 178.965 177.584 -0.023 0.000 0.364 119 A CA 2.023 54.045 52.037 -0.025 0.000 1.096 119 A CB -1.239 17.751 19.000 -0.016 0.000 1.468 119 A HN 0.741 nan 8.150 nan 0.000 0.722 120 R N -2.221 118.278 120.500 -0.002 0.000 2.207 120 R HA 0.218 4.558 4.340 -0.000 0.000 0.184 120 R C 0.792 177.105 176.300 0.022 0.000 1.280 120 R CA -0.193 55.909 56.100 0.003 0.000 1.166 120 R CB -0.241 30.061 30.300 0.004 0.000 1.116 120 R HN 0.437 nan 8.270 nan 0.000 0.494 121 R N 2.810 123.336 120.500 0.043 0.000 3.491 121 R HA -0.076 4.264 4.340 -0.000 0.000 0.269 121 R C -1.049 175.305 176.300 0.090 0.000 0.661 121 R CA 0.356 56.505 56.100 0.082 0.000 1.041 121 R CB -0.654 29.712 30.300 0.110 0.000 0.934 121 R HN 0.335 nan 8.270 nan 0.000 0.360 122 A N 7.883 130.742 122.820 0.066 0.000 2.317 122 A HA 0.559 4.879 4.320 -0.000 0.000 0.327 122 A C -2.024 175.584 177.584 0.040 0.000 1.178 122 A CA -1.562 50.480 52.037 0.010 0.000 0.817 122 A CB 0.852 19.866 19.000 0.023 0.000 1.189 122 A HN 0.563 nan 8.150 nan 0.000 0.489 123 P HA 0.004 nan 4.420 nan 0.000 0.264 123 P C -0.537 176.843 177.300 0.133 0.000 1.179 123 P CA 0.337 63.446 63.100 0.015 0.000 0.763 123 P CB 0.416 32.048 31.700 -0.113 0.000 0.806 124 Q N 2.688 122.568 119.800 0.133 0.000 2.212 124 Q HA 0.514 4.854 4.340 -0.000 0.000 0.238 124 Q C -0.683 175.390 176.000 0.121 0.000 0.955 124 Q CA -0.560 55.273 55.803 0.050 0.000 0.906 124 Q CB 0.812 29.527 28.738 -0.039 0.000 1.215 124 Q HN 0.580 nan 8.270 nan 0.000 0.478 125 Y N -1.812 118.500 120.300 0.020 0.000 2.805 125 Y HA 0.811 5.361 4.550 -0.000 0.000 0.323 125 Y C -0.631 175.276 175.900 0.012 0.000 1.279 125 Y CA -0.695 57.413 58.100 0.015 0.000 1.103 125 Y CB 1.036 39.502 38.460 0.009 0.000 1.324 125 Y HN 0.950 nan 8.280 nan 0.000 0.498 126 S N -1.205 114.633 115.700 0.230 0.000 2.998 126 S HA 0.449 4.919 4.470 -0.000 0.000 0.323 126 S C -0.767 173.938 174.600 0.175 0.000 1.141 126 S CA -1.168 57.103 58.200 0.118 0.000 0.873 126 S CB 0.624 63.860 63.200 0.061 0.000 1.315 126 S HN 0.604 nan 8.310 nan 0.000 0.637 127 K N 0.519 120.976 120.400 0.095 0.000 3.585 127 K HA -0.172 4.148 4.320 -0.000 0.000 0.272 127 K C -0.034 176.626 176.600 0.099 0.000 0.828 127 K CA 1.089 57.422 56.287 0.078 0.000 0.631 127 K CB -1.359 31.173 32.500 0.054 0.000 1.636 127 K HN 0.560 nan 8.250 nan 0.000 0.448 128 R N 0.000 120.584 120.500 0.140 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.191 56.100 0.151 0.000 0.921 128 R CB 0.000 30.426 30.300 0.210 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535