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 3gi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFKRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 2 G N 1.742 110.522 108.800 -0.034 0.000 2.975 2 G HA2 0.546 4.498 3.960 -0.014 0.000 0.159 2 G HA3 0.546 4.498 3.960 -0.014 0.000 0.159 2 G C 0.464 175.320 174.900 -0.074 0.000 1.525 2 G CA 0.381 45.458 45.100 -0.038 0.000 1.075 2 G HN 1.249 nan 8.290 nan 0.000 0.574 3 S N -1.028 114.606 115.700 -0.109 0.000 2.593 3 S HA 0.467 4.929 4.470 -0.014 0.000 0.269 3 S C -0.413 174.042 174.600 -0.242 0.000 1.334 3 S CA -0.458 57.636 58.200 -0.176 0.000 1.015 3 S CB 1.376 64.459 63.200 -0.195 0.000 0.912 3 S HN 0.626 nan 8.310 nan 0.000 0.541 4 L N 2.137 123.221 121.223 -0.233 0.000 2.307 4 L HA 0.622 4.953 4.340 -0.014 0.000 0.284 4 L C -0.933 175.792 176.870 -0.241 0.000 1.023 4 L CA -0.179 54.534 54.840 -0.212 0.000 0.810 4 L CB 0.972 42.975 42.059 -0.092 0.000 1.231 4 L HN 0.839 nan 8.230 nan 0.000 0.423 5 N N 3.478 121.992 118.700 -0.311 0.000 2.331 5 N HA 0.453 5.185 4.740 -0.014 0.000 0.280 5 N C -1.654 173.865 175.510 0.015 0.000 1.155 5 N CA -0.444 52.435 53.050 -0.284 0.000 0.822 5 N CB 1.907 39.761 38.487 -1.055 0.000 1.619 5 N HN 0.484 nan 8.380 nan 0.000 0.476 6 C N 1.182 120.642 119.300 0.268 0.000 2.454 6 C HA 0.689 5.140 4.460 -0.014 0.000 0.336 6 C C 0.357 175.715 174.990 0.614 0.000 1.189 6 C CA -0.619 58.682 59.018 0.473 0.000 1.877 6 C CB 0.737 28.756 27.740 0.465 0.000 2.348 6 C HN 0.696 nan 8.230 nan 0.000 0.508 7 I N 2.153 123.125 120.570 0.670 0.000 2.619 7 I HA 0.831 4.993 4.170 -0.014 0.000 0.292 7 I C -1.235 175.158 176.117 0.460 0.000 1.100 7 I CA -0.214 61.427 61.300 0.570 0.000 1.043 7 I CB 1.534 39.818 38.000 0.474 0.000 1.239 7 I HN 0.508 nan 8.210 nan 0.000 0.420 8 V N 6.117 126.173 119.914 0.235 0.000 3.204 8 V HA 0.885 4.996 4.120 -0.014 0.000 0.298 8 V C -1.474 174.639 176.094 0.031 0.000 1.328 8 V CA -0.152 62.181 62.300 0.055 0.000 1.035 8 V CB 2.219 33.694 31.823 -0.580 0.000 1.095 8 V HN 0.913 nan 8.190 nan 0.000 0.442 9 A N 3.431 126.294 122.820 0.071 0.000 2.343 9 A HA 0.923 5.234 4.320 -0.014 0.000 0.316 9 A C -1.246 176.381 177.584 0.071 0.000 1.104 9 A CA -0.379 51.666 52.037 0.012 0.000 0.768 9 A CB 1.775 20.808 19.000 0.055 0.000 1.213 9 A HN 1.715 nan 8.150 nan 0.000 0.456 10 V N 2.678 122.529 119.914 -0.105 0.000 2.808 10 V HA 0.696 4.808 4.120 -0.014 0.000 0.308 10 V C 0.230 176.298 176.094 -0.044 0.000 1.099 10 V CA 0.120 62.431 62.300 0.018 0.000 0.920 10 V CB 2.311 34.057 31.823 -0.129 0.000 1.014 10 V HN 1.495 nan 8.190 nan 0.000 0.425 11 S N 4.324 120.123 115.700 0.165 0.000 2.655 11 S HA 0.302 4.764 4.470 -0.014 0.000 0.265 11 S C 0.803 175.485 174.600 0.136 0.000 1.240 11 S CA -0.044 58.258 58.200 0.169 0.000 0.986 11 S CB 1.025 64.508 63.200 0.472 0.000 0.985 11 S HN 0.819 nan 8.310 nan 0.000 0.562 12 Q N 1.098 120.968 119.800 0.116 0.000 2.170 12 Q HA -0.125 4.207 4.340 -0.014 0.000 0.203 12 Q C 1.135 177.209 176.000 0.123 0.000 0.976 12 Q CA 1.416 57.271 55.803 0.087 0.000 0.858 12 Q CB -0.423 28.345 28.738 0.050 0.000 0.907 12 Q HN 0.852 nan 8.270 nan 0.000 0.433 13 N N -0.049 118.758 118.700 0.177 0.000 2.362 13 N HA -0.018 4.714 4.740 -0.014 0.000 0.211 13 N C -0.045 175.674 175.510 0.348 0.000 1.170 13 N CA 0.225 53.409 53.050 0.224 0.000 0.828 13 N CB 0.396 39.028 38.487 0.240 0.000 1.034 13 N HN 0.092 nan 8.380 nan 0.000 0.475 14 M N -1.652 118.127 119.600 0.299 0.000 2.872 14 M HA -0.116 4.356 4.480 -0.014 0.000 0.200 14 M C 0.424 176.975 176.300 0.418 0.000 0.582 14 M CA 0.564 56.079 55.300 0.358 0.000 0.706 14 M CB -2.433 30.389 32.600 0.370 0.000 2.560 14 M HN 0.349 nan 8.290 nan 0.000 0.476 15 G N 1.076 110.039 108.800 0.272 0.000 2.432 15 G HA2 0.562 4.514 3.960 -0.014 0.000 0.257 15 G HA3 0.562 4.514 3.960 -0.014 0.000 0.257 15 G C 1.048 175.988 174.900 0.065 0.000 1.238 15 G CA -0.079 44.975 45.100 -0.076 0.000 0.838 15 G HN 0.736 nan 8.290 nan 0.000 0.547 16 I N -0.406 120.104 120.570 -0.100 0.000 4.592 16 I HA 0.525 4.687 4.170 -0.014 0.000 0.329 16 I C 0.647 176.615 176.117 -0.248 0.000 1.309 16 I CA -0.222 61.066 61.300 -0.022 0.000 1.243 16 I CB 0.955 39.049 38.000 0.158 0.000 1.241 16 I HN 0.563 nan 8.210 nan 0.000 0.434 17 G N 1.365 109.982 108.800 -0.306 0.000 2.704 17 G HA2 0.581 4.532 3.960 -0.014 0.000 0.293 17 G HA3 0.581 4.532 3.960 -0.014 0.000 0.293 17 G C -1.987 172.741 174.900 -0.286 0.000 1.421 17 G CA -0.648 44.271 45.100 -0.302 0.000 0.870 17 G HN 0.097 nan 8.290 nan 0.000 0.492 18 K N 0.721 120.977 120.400 -0.241 0.000 2.588 18 K HA 0.312 4.624 4.320 -0.014 0.000 0.250 18 K C -0.282 176.245 176.600 -0.122 0.000 0.972 18 K CA -0.684 55.505 56.287 -0.163 0.000 0.821 18 K CB 0.768 33.176 32.500 -0.153 0.000 1.249 18 K HN 0.464 nan 8.250 nan 0.000 0.442 19 N N 2.546 121.201 118.700 -0.076 0.000 2.727 19 N HA -0.213 4.518 4.740 -0.014 0.000 0.249 19 N C 0.455 175.926 175.510 -0.064 0.000 1.048 19 N CA 1.704 54.720 53.050 -0.056 0.000 0.714 19 N CB -1.329 37.128 38.487 -0.050 0.000 0.959 19 N HN 1.110 nan 8.380 nan 0.000 0.544 20 G N -1.733 107.026 108.800 -0.068 0.000 2.143 20 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.249 20 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.249 20 G C -0.238 174.608 174.900 -0.090 0.000 0.981 20 G CA 0.687 45.751 45.100 -0.059 0.000 0.665 20 G HN 0.699 nan 8.290 nan 0.000 0.528 21 D N -1.270 119.049 120.400 -0.135 0.000 2.798 21 D HA 0.591 5.223 4.640 -0.014 0.000 0.308 21 D C 0.638 176.764 176.300 -0.289 0.000 1.187 21 D CA -0.707 53.188 54.000 -0.175 0.000 1.033 21 D CB 0.841 41.551 40.800 -0.150 0.000 1.445 21 D HN 0.089 nan 8.370 nan 0.000 0.550 22 L N 1.179 122.164 121.223 -0.397 0.000 2.464 22 L HA 0.226 4.558 4.340 -0.014 0.000 0.264 22 L C -1.320 175.022 176.870 -0.880 0.000 1.199 22 L CA -1.279 53.078 54.840 -0.805 0.000 0.818 22 L CB 0.508 41.939 42.059 -1.046 0.000 1.102 22 L HN 0.319 nan 8.230 nan 0.000 0.473 23 P HA -0.057 nan 4.420 nan 0.000 0.225 23 P C -0.888 176.034 177.300 -0.630 0.000 1.156 23 P CA 0.706 63.407 63.100 -0.665 0.000 0.787 23 P CB 0.156 31.610 31.700 -0.410 0.000 0.802 24 W N -0.502 120.384 121.300 -0.691 0.000 2.578 24 W HA 0.659 5.308 4.660 -0.019 0.000 0.353 24 W C -2.551 173.731 176.519 -0.395 0.000 1.088 24 W CA -3.021 53.798 57.345 -0.876 0.000 1.235 24 W CB -1.179 27.543 29.460 -1.230 0.000 1.362 24 W HN -0.322 nan 8.180 nan 0.000 0.592 25 P HA 0.189 nan 4.420 nan 0.000 0.273 25 P C -2.325 174.983 177.300 0.014 0.000 1.250 25 P CA -1.166 61.931 63.100 -0.005 0.000 0.793 25 P CB -0.289 31.437 31.700 0.043 0.000 1.011 26 P HA 0.109 nan 4.420 nan 0.000 0.264 26 P C -0.657 176.598 177.300 -0.075 0.000 1.193 26 P CA 0.704 63.807 63.100 0.005 0.000 0.763 26 P CB 0.101 31.888 31.700 0.146 0.000 0.810 27 L N 4.738 125.786 121.223 -0.291 0.000 2.313 27 L HA 0.373 4.705 4.340 -0.014 0.000 0.273 27 L C 1.504 178.257 176.870 -0.195 0.000 1.028 27 L CA -0.504 54.194 54.840 -0.237 0.000 0.871 27 L CB 0.952 42.766 42.059 -0.407 0.000 1.242 27 L HN 0.325 nan 8.230 nan 0.000 0.434 28 R N 0.662 121.174 120.500 0.020 0.000 2.091 28 R HA -0.129 4.202 4.340 -0.014 0.000 0.238 28 R C 1.572 177.978 176.300 0.176 0.000 1.136 28 R CA 1.427 57.621 56.100 0.156 0.000 0.959 28 R CB -0.060 30.325 30.300 0.141 0.000 0.856 28 R HN 0.577 nan 8.270 nan 0.000 0.437 29 N N 0.381 119.177 118.700 0.159 0.000 2.331 29 N HA -0.131 4.601 4.740 -0.014 0.000 0.180 29 N C 1.536 177.218 175.510 0.287 0.000 1.019 29 N CA 0.705 53.890 53.050 0.224 0.000 0.881 29 N CB -0.028 38.599 38.487 0.233 0.000 0.972 29 N HN 0.235 nan 8.380 nan 0.000 0.435 30 E N 0.288 120.576 120.200 0.146 0.000 2.072 30 E HA -0.064 4.278 4.350 -0.014 0.000 0.191 30 E C 1.399 178.140 176.600 0.235 0.000 0.985 30 E CA 0.613 57.058 56.400 0.074 0.000 0.801 30 E CB -0.089 29.304 29.700 -0.512 0.000 0.750 30 E HN 0.173 nan 8.360 nan 0.000 0.452 31 F N 1.221 121.254 119.950 0.138 0.000 2.171 31 F HA -0.084 4.435 4.527 -0.013 0.000 0.300 31 F C 2.563 178.480 175.800 0.196 0.000 1.090 31 F CA 0.960 59.044 58.000 0.141 0.000 1.293 31 F CB -0.563 38.470 39.000 0.055 0.000 1.013 31 F HN -0.015 nan 8.300 nan 0.000 0.486 32 R N -1.323 119.397 120.500 0.366 0.000 2.120 32 R HA -0.233 4.099 4.340 -0.014 0.000 0.234 32 R C 2.148 178.566 176.300 0.197 0.000 1.123 32 R CA 1.677 57.919 56.100 0.237 0.000 0.975 32 R CB -0.830 29.584 30.300 0.190 0.000 0.866 32 R HN 0.383 nan 8.270 nan 0.000 0.446 33 Y N 0.431 120.810 120.300 0.131 0.000 2.163 33 Y HA -0.286 4.254 4.550 -0.017 0.000 0.288 33 Y C 2.072 177.956 175.900 -0.026 0.000 1.136 33 Y CA 1.641 59.747 58.100 0.010 0.000 1.147 33 Y CB -0.373 38.102 38.460 0.025 0.000 0.987 33 Y HN 0.020 nan 8.280 nan 0.000 0.509 34 F N 1.577 121.543 119.950 0.027 0.000 2.091 34 F HA -0.284 4.234 4.527 -0.016 0.000 0.299 34 F C 2.463 178.085 175.800 -0.296 0.000 1.103 34 F CA 2.524 60.435 58.000 -0.147 0.000 1.228 34 F CB -0.526 38.521 39.000 0.078 0.000 0.984 34 F HN 0.047 nan 8.300 nan 0.000 0.477 35 K N 0.337 120.688 120.400 -0.081 0.000 2.057 35 K HA -0.231 4.081 4.320 -0.014 0.000 0.206 35 K C 2.515 178.895 176.600 -0.367 0.000 1.050 35 K CA 1.473 57.637 56.287 -0.205 0.000 0.935 35 K CB -0.353 32.154 32.500 0.012 0.000 0.715 35 K HN 0.324 nan 8.250 nan 0.000 0.439 36 R N -0.097 120.214 120.500 -0.317 0.000 2.073 36 R HA -0.102 4.230 4.340 -0.014 0.000 0.234 36 R C 2.229 178.228 176.300 -0.502 0.000 1.134 36 R CA 1.596 57.502 56.100 -0.322 0.000 0.952 36 R CB -0.072 30.094 30.300 -0.223 0.000 0.850 36 R HN 0.194 nan 8.270 nan 0.000 0.433 37 M N 0.523 119.648 119.600 -0.792 0.000 2.099 37 M HA -0.098 4.373 4.480 -0.014 0.000 0.262 37 M C 2.406 177.949 176.300 -1.262 0.000 1.067 37 M CA 2.290 56.985 55.300 -1.009 0.000 1.124 37 M CB -1.313 30.469 32.600 -1.363 0.000 1.353 37 M HN 0.324 nan 8.290 nan 0.000 0.410 38 T N -3.158 110.504 114.554 -1.486 0.000 2.951 38 T HA -0.033 4.308 4.350 -0.014 0.000 0.268 38 T C 1.702 175.973 174.700 -0.715 0.000 1.073 38 T CA 1.644 62.794 62.100 -1.582 0.000 1.134 38 T CB -0.609 67.406 68.868 -1.421 0.000 0.884 38 T HN 0.279 nan 8.240 nan 0.000 0.479 39 T N 1.680 115.931 114.554 -0.505 0.000 3.009 39 T HA 0.098 4.440 4.350 -0.014 0.000 0.258 39 T C 0.793 175.405 174.700 -0.147 0.000 1.063 39 T CA 0.526 62.480 62.100 -0.244 0.000 1.139 39 T CB -0.225 68.530 68.868 -0.188 0.000 0.890 39 T HN 0.407 nan 8.240 nan 0.000 0.471 40 T N 3.013 117.465 114.554 -0.171 0.000 2.769 40 T HA 0.299 4.640 4.350 -0.014 0.000 0.293 40 T C 0.005 174.698 174.700 -0.011 0.000 0.931 40 T CA -0.088 61.962 62.100 -0.084 0.000 1.139 40 T CB 0.636 69.447 68.868 -0.094 0.000 0.881 40 T HN 0.121 nan 8.240 nan 0.000 0.532 41 S N 2.233 117.935 115.700 0.003 0.000 2.437 41 S HA 0.287 4.749 4.470 -0.014 0.000 0.305 41 S C 1.502 176.116 174.600 0.023 0.000 1.109 41 S CA -0.788 57.429 58.200 0.029 0.000 1.099 41 S CB 0.714 63.929 63.200 0.024 0.000 1.004 41 S HN 0.711 nan 8.310 nan 0.000 0.475 42 S N 3.501 119.221 115.700 0.035 0.000 2.469 42 S HA 0.027 4.489 4.470 -0.014 0.000 0.238 42 S C 0.479 175.090 174.600 0.019 0.000 0.998 42 S CA 0.232 58.450 58.200 0.029 0.000 0.957 42 S CB -0.359 62.866 63.200 0.040 0.000 0.764 42 S HN 0.527 nan 8.310 nan 0.000 0.514 43 V N 2.365 122.288 119.914 0.016 0.000 2.487 43 V HA 0.418 4.529 4.120 -0.014 0.000 0.298 43 V C -0.233 175.866 176.094 0.008 0.000 1.028 43 V CA -1.055 61.252 62.300 0.012 0.000 0.860 43 V CB 1.576 33.406 31.823 0.011 0.000 0.991 43 V HN 0.407 nan 8.190 nan 0.000 0.427 44 E N 3.997 124.201 120.200 0.006 0.000 2.415 44 E HA 0.371 4.713 4.350 -0.014 0.000 0.263 44 E C 1.105 177.706 176.600 0.003 0.000 0.995 44 E CA 1.092 57.494 56.400 0.003 0.000 0.915 44 E CB 0.514 30.215 29.700 0.003 0.000 0.951 44 E HN 1.208 nan 8.360 nan 0.000 0.449 45 G N 3.445 112.246 108.800 0.002 0.000 2.143 45 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.248 45 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.248 45 G C -0.109 174.791 174.900 0.001 0.000 0.991 45 G CA 0.575 45.675 45.100 0.001 0.000 0.689 45 G HN 0.551 nan 8.290 nan 0.000 0.522 46 K N -0.579 119.822 120.400 0.003 0.000 2.395 46 K HA 0.635 4.947 4.320 -0.014 0.000 0.247 46 K C 0.035 176.640 176.600 0.009 0.000 0.973 46 K CA -0.775 55.515 56.287 0.005 0.000 0.828 46 K CB 1.676 34.179 32.500 0.005 0.000 1.272 46 K HN 0.241 nan 8.250 nan 0.000 0.439 47 Q N 0.703 120.510 119.800 0.013 0.000 2.378 47 Q HA 0.362 4.694 4.340 -0.014 0.000 0.276 47 Q C -0.781 175.243 176.000 0.040 0.000 1.083 47 Q CA -1.192 54.625 55.803 0.022 0.000 0.856 47 Q CB 1.543 30.294 28.738 0.022 0.000 1.383 47 Q HN 0.413 nan 8.270 nan 0.000 0.458 48 N N 0.778 119.517 118.700 0.064 0.000 2.493 48 N HA 0.370 5.101 4.740 -0.014 0.000 0.275 48 N C -1.079 174.502 175.510 0.119 0.000 1.186 48 N CA -0.438 52.682 53.050 0.117 0.000 0.978 48 N CB 0.716 39.334 38.487 0.219 0.000 1.184 48 N HN 0.353 nan 8.380 nan 0.000 0.487 49 L N 1.167 122.466 121.223 0.126 0.000 2.307 49 L HA 0.527 4.858 4.340 -0.014 0.000 0.284 49 L C -0.773 176.200 176.870 0.171 0.000 1.023 49 L CA -0.841 54.069 54.840 0.117 0.000 0.810 49 L CB 1.298 43.383 42.059 0.044 0.000 1.231 49 L HN 0.344 nan 8.230 nan 0.000 0.423 50 V N 3.490 123.511 119.914 0.179 0.000 2.398 50 V HA 0.621 4.733 4.120 -0.014 0.000 0.286 50 V C -0.145 176.049 176.094 0.166 0.000 1.026 50 V CA -0.586 61.836 62.300 0.203 0.000 0.868 50 V CB 1.202 33.146 31.823 0.201 0.000 0.982 50 V HN 0.696 nan 8.190 nan 0.000 0.443 51 I N 6.846 127.505 120.570 0.149 0.000 2.378 51 I HA 0.679 4.840 4.170 -0.014 0.000 0.291 51 I C 0.003 176.174 176.117 0.089 0.000 0.992 51 I CA -0.471 60.885 61.300 0.093 0.000 1.154 51 I CB 1.750 39.782 38.000 0.053 0.000 1.315 51 I HN 0.872 nan 8.210 nan 0.000 0.448 52 M N 4.216 123.858 119.600 0.069 0.000 2.520 52 M HA 0.690 5.162 4.480 -0.014 0.000 0.283 52 M C -0.458 175.862 176.300 0.033 0.000 1.237 52 M CA -0.708 54.623 55.300 0.052 0.000 0.885 52 M CB 1.857 34.527 32.600 0.118 0.000 1.727 52 M HN 0.475 nan 8.290 nan 0.000 0.468 53 G N 1.153 109.961 108.800 0.014 0.000 2.636 53 G HA2 0.189 4.140 3.960 -0.014 0.000 0.246 53 G HA3 0.189 4.140 3.960 -0.014 0.000 0.246 53 G C 0.229 175.183 174.900 0.090 0.000 1.216 53 G CA -0.360 44.759 45.100 0.032 0.000 0.854 53 G HN 1.039 nan 8.290 nan 0.000 0.572 54 K N 0.128 120.592 120.400 0.106 0.000 2.057 54 K HA -0.112 4.199 4.320 -0.014 0.000 0.207 54 K C 2.313 179.110 176.600 0.329 0.000 1.049 54 K CA 1.518 57.927 56.287 0.202 0.000 0.931 54 K CB -0.148 32.470 32.500 0.198 0.000 0.714 54 K HN 0.492 nan 8.250 nan 0.000 0.440 55 K N -0.386 120.147 120.400 0.222 0.000 2.097 55 K HA -0.071 4.241 4.320 -0.014 0.000 0.205 55 K C 2.097 178.797 176.600 0.166 0.000 1.050 55 K CA 1.703 58.115 56.287 0.210 0.000 0.938 55 K CB -0.096 32.471 32.500 0.112 0.000 0.718 55 K HN 0.151 nan 8.250 nan 0.000 0.442 56 T N 0.985 115.607 114.554 0.113 0.000 2.746 56 T HA -0.195 4.146 4.350 -0.014 0.000 0.267 56 T C 1.201 175.932 174.700 0.053 0.000 1.039 56 T CA 1.060 63.195 62.100 0.059 0.000 1.142 56 T CB -0.278 68.613 68.868 0.039 0.000 0.866 56 T HN 0.460 nan 8.240 nan 0.000 0.444 57 W N 1.329 122.565 121.300 -0.108 0.000 2.302 57 W HA -0.220 4.440 4.660 0.001 0.000 0.320 57 W C 1.411 177.753 176.519 -0.294 0.000 1.241 57 W CA 1.186 58.378 57.345 -0.255 0.000 1.264 57 W CB -0.721 28.499 29.460 -0.400 0.000 1.154 57 W HN 0.301 nan 8.180 nan 0.000 0.483 58 F N 1.588 121.535 119.950 -0.005 0.000 2.604 58 F HA -0.147 4.369 4.527 -0.017 0.000 0.298 58 F C 2.832 178.527 175.800 -0.175 0.000 1.131 58 F CA 1.466 59.387 58.000 -0.131 0.000 1.457 58 F CB -0.574 38.450 39.000 0.040 0.000 1.095 58 F HN -0.117 nan 8.300 nan 0.000 0.574 59 S N 0.016 115.703 115.700 -0.021 0.000 2.489 59 S HA 0.014 4.475 4.470 -0.014 0.000 0.228 59 S C 0.676 175.161 174.600 -0.191 0.000 0.995 59 S CA 0.075 58.223 58.200 -0.086 0.000 0.934 59 S CB -0.763 62.396 63.200 -0.067 0.000 0.771 59 S HN 0.221 nan 8.310 nan 0.000 0.522 60 I N 3.040 123.426 120.570 -0.307 0.000 2.416 60 I HA 0.293 4.454 4.170 -0.014 0.000 0.288 60 I C -2.385 173.511 176.117 -0.369 0.000 1.051 60 I CA -2.583 58.487 61.300 -0.383 0.000 1.375 60 I CB 0.685 38.395 38.000 -0.484 0.000 1.407 60 I HN -0.012 nan 8.210 nan 0.000 0.516 61 P HA -0.087 nan 4.420 nan 0.000 0.261 61 P C 0.632 177.773 177.300 -0.265 0.000 1.173 61 P CA 0.288 63.244 63.100 -0.239 0.000 0.760 61 P CB 0.510 32.077 31.700 -0.222 0.000 0.783 62 E N 4.035 124.107 120.200 -0.213 0.000 2.160 62 E HA -0.269 4.072 4.350 -0.014 0.000 0.195 62 E C 1.497 177.994 176.600 -0.171 0.000 0.991 62 E CA 1.333 57.609 56.400 -0.208 0.000 0.810 62 E CB 0.040 29.673 29.700 -0.111 0.000 0.742 62 E HN 0.455 nan 8.360 nan 0.000 0.466 63 K N -0.333 119.984 120.400 -0.138 0.000 2.360 63 K HA -0.106 4.206 4.320 -0.014 0.000 0.201 63 K C 1.019 177.544 176.600 -0.125 0.000 1.046 63 K CA 1.384 57.606 56.287 -0.109 0.000 0.945 63 K CB 0.051 32.498 32.500 -0.089 0.000 0.750 63 K HN -0.008 nan 8.250 nan 0.000 0.464 64 N N 0.485 119.077 118.700 -0.180 0.000 2.187 64 N HA 0.098 4.830 4.740 -0.014 0.000 0.212 64 N C -0.657 174.723 175.510 -0.217 0.000 1.152 64 N CA -0.025 52.915 53.050 -0.183 0.000 0.872 64 N CB 0.635 38.988 38.487 -0.223 0.000 1.025 64 N HN 0.168 nan 8.380 nan 0.000 0.514 65 R N 1.313 121.650 120.500 -0.272 0.000 2.532 65 R HA 0.405 4.737 4.340 -0.014 0.000 0.295 65 R C -2.220 174.007 176.300 -0.122 0.000 0.968 65 R CA -1.481 54.408 56.100 -0.352 0.000 0.916 65 R CB 1.091 30.948 30.300 -0.739 0.000 1.124 65 R HN 0.027 nan 8.270 nan 0.000 0.463 66 P HA 0.010 nan 4.420 nan 0.000 0.270 66 P C -0.280 177.029 177.300 0.014 0.000 1.223 66 P CA -0.211 62.929 63.100 0.068 0.000 0.785 66 P CB 0.717 32.426 31.700 0.016 0.000 0.923 67 L N 1.799 123.051 121.223 0.047 0.000 2.654 67 L HA -0.016 4.316 4.340 -0.014 0.000 0.271 67 L C 1.513 178.423 176.870 0.066 0.000 1.169 67 L CA 0.065 54.933 54.840 0.047 0.000 0.947 67 L CB -0.559 41.564 42.059 0.106 0.000 1.232 67 L HN 0.442 nan 8.230 nan 0.000 0.486 68 K N 2.475 122.894 120.400 0.032 0.000 2.382 68 K HA 0.335 4.647 4.320 -0.014 0.000 0.275 68 K C 0.967 177.587 176.600 0.034 0.000 1.009 68 K CA 0.104 56.416 56.287 0.042 0.000 0.970 68 K CB 0.631 33.140 32.500 0.016 0.000 0.934 68 K HN 0.722 nan 8.250 nan 0.000 0.479 69 G N 1.702 110.531 108.800 0.048 0.000 2.184 69 G HA2 -0.309 3.643 3.960 -0.014 0.000 0.264 69 G HA3 -0.309 3.643 3.960 -0.014 0.000 0.264 69 G C -0.237 174.682 174.900 0.031 0.000 0.975 69 G CA 0.413 45.528 45.100 0.025 0.000 0.642 69 G HN 0.668 nan 8.290 nan 0.000 0.536 70 R N -0.838 119.705 120.500 0.071 0.000 2.750 70 R HA 0.676 5.008 4.340 -0.014 0.000 0.281 70 R C 0.142 176.556 176.300 0.189 0.000 0.972 70 R CA -1.017 55.140 56.100 0.095 0.000 0.912 70 R CB 1.494 31.835 30.300 0.068 0.000 1.187 70 R HN 0.183 nan 8.270 nan 0.000 0.464 71 I N 2.220 122.901 120.570 0.185 0.000 2.452 71 I HA 0.078 4.240 4.170 -0.014 0.000 0.287 71 I C -0.031 176.317 176.117 0.385 0.000 1.079 71 I CA 0.174 61.654 61.300 0.300 0.000 1.387 71 I CB 0.433 38.551 38.000 0.197 0.000 1.404 71 I HN 0.357 nan 8.210 nan 0.000 0.522 72 N N 7.987 127.021 118.700 0.556 0.000 2.425 72 N HA 0.434 5.166 4.740 -0.014 0.000 0.268 72 N C -1.064 174.546 175.510 0.166 0.000 0.991 72 N CA -0.518 52.682 53.050 0.249 0.000 0.931 72 N CB 2.390 40.944 38.487 0.111 0.000 1.130 72 N HN 0.429 nan 8.380 nan 0.000 0.493 73 L N 3.133 124.435 121.223 0.131 0.000 2.362 73 L HA 0.526 4.858 4.340 -0.014 0.000 0.275 73 L C -1.083 175.773 176.870 -0.022 0.000 0.998 73 L CA -0.722 54.168 54.840 0.082 0.000 0.820 73 L CB 1.578 43.699 42.059 0.102 0.000 1.270 73 L HN 0.134 nan 8.230 nan 0.000 0.415 74 V N 5.626 125.463 119.914 -0.128 0.000 2.547 74 V HA 0.406 4.517 4.120 -0.014 0.000 0.299 74 V C -0.016 176.032 176.094 -0.077 0.000 1.040 74 V CA -0.600 61.608 62.300 -0.154 0.000 0.913 74 V CB 1.809 33.390 31.823 -0.403 0.000 0.992 74 V HN 0.593 nan 8.190 nan 0.000 0.449 75 L N 3.946 125.147 121.223 -0.037 0.000 2.264 75 L HA 0.707 5.038 4.340 -0.014 0.000 0.289 75 L C 0.079 176.945 176.870 -0.008 0.000 1.044 75 L CA 0.245 55.074 54.840 -0.018 0.000 0.807 75 L CB 1.434 43.488 42.059 -0.008 0.000 1.192 75 L HN 0.735 nan 8.230 nan 0.000 0.425 76 S N 2.449 118.144 115.700 -0.008 0.000 2.548 76 S HA 0.416 4.878 4.470 -0.014 0.000 0.278 76 S C 0.097 174.699 174.600 0.004 0.000 1.150 76 S CA -0.757 57.447 58.200 0.007 0.000 0.907 76 S CB 1.550 64.758 63.200 0.014 0.000 1.108 76 S HN 0.714 nan 8.310 nan 0.000 0.459 77 R N 1.883 122.389 120.500 0.009 0.000 2.290 77 R HA 0.239 4.571 4.340 -0.014 0.000 0.197 77 R C 1.266 177.571 176.300 0.007 0.000 0.913 77 R CA 0.424 56.528 56.100 0.007 0.000 1.040 77 R CB 0.229 30.534 30.300 0.007 0.000 0.992 77 R HN 0.661 nan 8.270 nan 0.000 0.500 78 E N 0.658 120.865 120.200 0.012 0.000 2.166 78 E HA 0.071 4.412 4.350 -0.014 0.000 0.192 78 E C 0.174 176.780 176.600 0.010 0.000 0.967 78 E CA 0.089 56.496 56.400 0.011 0.000 0.840 78 E CB 0.264 29.972 29.700 0.014 0.000 0.795 78 E HN 0.138 nan 8.360 nan 0.000 0.470 79 L N 1.826 123.057 121.223 0.013 0.000 2.483 79 L HA 0.004 4.336 4.340 -0.014 0.000 0.276 79 L C 1.335 178.203 176.870 -0.003 0.000 1.213 79 L CA -0.016 54.829 54.840 0.009 0.000 0.843 79 L CB 0.306 42.369 42.059 0.006 0.000 1.107 79 L HN -0.043 nan 8.230 nan 0.000 0.487 80 K N 1.284 121.680 120.400 -0.005 0.000 2.354 80 K HA 0.134 4.445 4.320 -0.014 0.000 0.194 80 K C 0.078 176.668 176.600 -0.017 0.000 1.045 80 K CA 0.430 56.712 56.287 -0.008 0.000 1.026 80 K CB 0.520 33.017 32.500 -0.005 0.000 0.866 80 K HN 0.781 nan 8.250 nan 0.000 0.530 81 E N -0.187 119.996 120.200 -0.028 0.000 2.430 81 E HA 0.391 4.733 4.350 -0.014 0.000 0.279 81 E C -3.014 173.535 176.600 -0.085 0.000 1.003 81 E CA -2.348 54.023 56.400 -0.048 0.000 0.801 81 E CB 1.383 31.057 29.700 -0.043 0.000 1.313 81 E HN -0.315 nan 8.360 nan 0.000 0.459 82 P HA 0.111 nan 4.420 nan 0.000 0.265 82 P C -2.395 174.770 177.300 -0.225 0.000 1.187 82 P CA -0.523 62.441 63.100 -0.226 0.000 0.766 82 P CB -0.310 31.233 31.700 -0.263 0.000 0.820 83 P HA -0.007 nan 4.420 nan 0.000 0.269 83 P C -0.318 176.910 177.300 -0.119 0.000 1.217 83 P CA -0.135 62.854 63.100 -0.185 0.000 0.783 83 P CB 0.202 31.669 31.700 -0.388 0.000 0.898 84 Q N 1.059 120.892 119.800 0.054 0.000 2.320 84 Q HA 0.089 4.421 4.340 -0.014 0.000 0.311 84 Q C 1.041 177.125 176.000 0.140 0.000 1.083 84 Q CA 1.300 57.149 55.803 0.077 0.000 1.001 84 Q CB -0.808 27.999 28.738 0.114 0.000 1.074 84 Q HN 0.815 nan 8.270 nan 0.000 0.379 85 G N 2.162 110.999 108.800 0.062 0.000 2.268 85 G HA2 -0.313 3.639 3.960 -0.014 0.000 0.240 85 G HA3 -0.313 3.639 3.960 -0.014 0.000 0.240 85 G C 0.178 175.049 174.900 -0.049 0.000 1.010 85 G CA 0.054 45.213 45.100 0.098 0.000 0.618 85 G HN 1.070 nan 8.290 nan 0.000 0.516 86 A N -0.277 122.348 122.820 -0.325 0.000 2.287 86 A HA 0.706 5.018 4.320 -0.014 0.000 0.273 86 A C 1.042 178.311 177.584 -0.524 0.000 1.091 86 A CA 0.588 52.186 52.037 -0.732 0.000 0.817 86 A CB 0.306 18.582 19.000 -1.208 0.000 1.069 86 A HN 0.381 nan 8.150 nan 0.000 0.492 87 H N -0.390 118.517 119.070 -0.273 0.000 2.476 87 H HA 0.302 4.850 4.556 -0.014 0.000 0.292 87 H C -0.647 174.230 175.328 -0.753 0.000 1.019 87 H CA 0.758 56.555 56.048 -0.418 0.000 1.330 87 H CB 0.191 29.819 29.762 -0.223 0.000 1.451 87 H HN 0.547 nan 8.280 nan 0.000 0.535 88 F N -0.128 119.798 119.950 -0.041 0.000 2.626 88 F HA 0.410 4.928 4.527 -0.015 0.000 0.311 88 F C -0.889 174.834 175.800 -0.129 0.000 1.088 88 F CA -1.162 56.802 58.000 -0.060 0.000 0.949 88 F CB 2.415 41.402 39.000 -0.021 0.000 1.322 88 F HN -0.223 nan 8.300 nan 0.000 0.461 89 L N 1.352 122.636 121.223 0.102 0.000 2.410 89 L HA 0.822 5.153 4.340 -0.014 0.000 0.270 89 L C -1.082 175.811 176.870 0.039 0.000 0.983 89 L CA -0.001 54.842 54.840 0.005 0.000 0.822 89 L CB 1.920 43.953 42.059 -0.044 0.000 1.285 89 L HN 0.519 nan 8.230 nan 0.000 0.409 90 S N 3.625 119.331 115.700 0.010 0.000 2.599 90 S HA 0.578 5.039 4.470 -0.014 0.000 0.294 90 S C 0.477 175.073 174.600 -0.006 0.000 1.094 90 S CA -0.772 57.431 58.200 0.004 0.000 0.931 90 S CB 2.214 65.409 63.200 -0.007 0.000 1.093 90 S HN 0.680 nan 8.310 nan 0.000 0.488 91 R N 0.715 121.212 120.500 -0.005 0.000 2.334 91 R HA 0.237 4.569 4.340 -0.014 0.000 0.216 91 R C 0.147 176.443 176.300 -0.006 0.000 0.905 91 R CA 0.166 56.263 56.100 -0.004 0.000 1.064 91 R CB 0.290 30.590 30.300 -0.001 0.000 1.046 91 R HN 0.708 nan 8.270 nan 0.000 0.508 92 S N -1.664 114.028 115.700 -0.012 0.000 2.587 92 S HA 0.112 4.574 4.470 -0.014 0.000 0.269 92 S C 0.127 174.710 174.600 -0.028 0.000 1.154 92 S CA -0.925 57.266 58.200 -0.016 0.000 0.824 92 S CB 1.010 64.201 63.200 -0.014 0.000 1.118 92 S HN -0.021 nan 8.310 nan 0.000 0.462 93 L N 1.194 122.396 121.223 -0.035 0.000 2.046 93 L HA 0.059 4.391 4.340 -0.014 0.000 0.208 93 L C 1.749 178.571 176.870 -0.081 0.000 1.077 93 L CA 2.244 57.051 54.840 -0.056 0.000 0.747 93 L CB -1.020 41.002 42.059 -0.063 0.000 0.896 93 L HN 0.844 nan 8.230 nan 0.000 0.432 94 D N -0.358 119.993 120.400 -0.082 0.000 2.117 94 D HA -0.167 4.465 4.640 -0.014 0.000 0.197 94 D C 1.782 178.046 176.300 -0.061 0.000 0.987 94 D CA 1.330 55.276 54.000 -0.089 0.000 0.829 94 D CB -0.136 40.630 40.800 -0.058 0.000 0.961 94 D HN 0.394 nan 8.370 nan 0.000 0.460 95 D N 0.362 120.736 120.400 -0.044 0.000 2.117 95 D HA -0.093 4.539 4.640 -0.014 0.000 0.197 95 D C 2.001 178.271 176.300 -0.051 0.000 0.987 95 D CA 1.294 55.272 54.000 -0.037 0.000 0.829 95 D CB -0.351 40.434 40.800 -0.024 0.000 0.961 95 D HN 0.132 nan 8.370 nan 0.000 0.460 96 A N 0.567 123.354 122.820 -0.054 0.000 1.883 96 A HA -0.143 4.168 4.320 -0.014 0.000 0.217 96 A C 2.356 179.888 177.584 -0.086 0.000 1.186 96 A CA 1.073 53.070 52.037 -0.068 0.000 0.624 96 A CB -0.828 18.142 19.000 -0.050 0.000 0.822 96 A HN 0.232 nan 8.150 nan 0.000 0.444 97 L N -1.001 120.174 121.223 -0.080 0.000 2.141 97 L HA -0.155 4.176 4.340 -0.014 0.000 0.209 97 L C 2.510 179.336 176.870 -0.074 0.000 1.094 97 L CA 1.410 56.202 54.840 -0.081 0.000 0.763 97 L CB -0.384 41.621 42.059 -0.090 0.000 0.908 97 L HN 0.367 nan 8.230 nan 0.000 0.437 98 K N 0.054 120.414 120.400 -0.066 0.000 2.097 98 K HA -0.149 4.163 4.320 -0.014 0.000 0.205 98 K C 2.094 178.651 176.600 -0.071 0.000 1.050 98 K CA 0.924 57.178 56.287 -0.055 0.000 0.938 98 K CB -0.137 32.339 32.500 -0.041 0.000 0.718 98 K HN 0.238 nan 8.250 nan 0.000 0.442 99 L N 1.122 122.288 121.223 -0.096 0.000 2.079 99 L HA -0.216 4.116 4.340 -0.014 0.000 0.210 99 L C 2.095 178.863 176.870 -0.170 0.000 1.081 99 L CA 1.507 56.264 54.840 -0.140 0.000 0.752 99 L CB -0.429 41.514 42.059 -0.194 0.000 0.896 99 L HN 0.242 nan 8.230 nan 0.000 0.433 100 T N -0.722 113.740 114.554 -0.154 0.000 2.962 100 T HA -0.118 4.223 4.350 -0.014 0.000 0.270 100 T C 1.522 176.164 174.700 -0.096 0.000 1.088 100 T CA 0.908 62.924 62.100 -0.140 0.000 1.127 100 T CB 0.005 68.805 68.868 -0.113 0.000 0.883 100 T HN 0.311 nan 8.240 nan 0.000 0.493 101 E N 0.610 120.764 120.200 -0.076 0.000 2.442 101 E HA 0.114 4.455 4.350 -0.014 0.000 0.195 101 E C 0.866 177.438 176.600 -0.047 0.000 1.030 101 E CA 0.197 56.566 56.400 -0.051 0.000 0.869 101 E CB 0.037 29.715 29.700 -0.037 0.000 0.857 101 E HN 0.481 nan 8.360 nan 0.000 0.505 102 Q N 0.746 120.510 119.800 -0.060 0.000 2.492 102 Q HA 0.054 4.386 4.340 -0.014 0.000 0.238 102 Q C -1.437 174.541 176.000 -0.037 0.000 1.045 102 Q CA -1.549 54.227 55.803 -0.045 0.000 0.934 102 Q CB -0.273 28.435 28.738 -0.049 0.000 1.276 102 Q HN -0.042 nan 8.270 nan 0.000 0.521 103 P HA -0.189 nan 4.420 nan 0.000 0.217 103 P C 0.557 177.852 177.300 -0.009 0.000 1.150 103 P CA 1.502 64.595 63.100 -0.012 0.000 0.832 103 P CB 0.199 31.897 31.700 -0.003 0.000 0.787 104 E N 0.301 120.500 120.200 -0.002 0.000 2.065 104 E HA -0.175 4.166 4.350 -0.014 0.000 0.201 104 E C 2.025 178.618 176.600 -0.011 0.000 1.016 104 E CA 1.166 57.576 56.400 0.016 0.000 0.818 104 E CB -0.990 28.748 29.700 0.064 0.000 0.749 104 E HN 0.269 nan 8.360 nan 0.000 0.453 105 L N -0.061 121.123 121.223 -0.065 0.000 2.515 105 L HA 0.242 4.573 4.340 -0.014 0.000 0.223 105 L C 2.543 179.374 176.870 -0.065 0.000 1.079 105 L CA 0.311 55.095 54.840 -0.093 0.000 0.857 105 L CB -0.208 41.724 42.059 -0.211 0.000 1.050 105 L HN 0.166 nan 8.230 nan 0.000 0.476 106 A N 2.207 124.995 122.820 -0.053 0.000 1.954 106 A HA -0.276 4.035 4.320 -0.014 0.000 0.222 106 A C 1.719 179.287 177.584 -0.027 0.000 1.199 106 A CA 2.624 54.638 52.037 -0.039 0.000 0.657 106 A CB -0.677 18.306 19.000 -0.029 0.000 0.823 106 A HN 0.690 nan 8.150 nan 0.000 0.463 107 N N -1.982 116.705 118.700 -0.021 0.000 2.187 107 N HA 0.128 4.860 4.740 -0.014 0.000 0.212 107 N C 0.721 176.225 175.510 -0.011 0.000 1.152 107 N CA 0.445 53.487 53.050 -0.013 0.000 0.872 107 N CB 0.211 38.693 38.487 -0.008 0.000 1.025 107 N HN 0.530 nan 8.380 nan 0.000 0.514 108 K N -0.222 120.169 120.400 -0.015 0.000 2.335 108 K HA 0.239 4.551 4.320 -0.014 0.000 0.195 108 K C -0.175 176.419 176.600 -0.009 0.000 1.058 108 K CA 0.264 56.545 56.287 -0.010 0.000 0.988 108 K CB 0.985 33.481 32.500 -0.007 0.000 0.880 108 K HN -0.048 nan 8.250 nan 0.000 0.513 109 V N 2.100 122.002 119.914 -0.019 0.000 2.394 109 V HA 0.037 4.148 4.120 -0.014 0.000 0.282 109 V C 0.285 176.372 176.094 -0.012 0.000 1.031 109 V CA -0.310 61.981 62.300 -0.016 0.000 0.881 109 V CB 1.466 33.266 31.823 -0.039 0.000 0.982 109 V HN 0.130 nan 8.190 nan 0.000 0.451 110 D N 3.899 124.300 120.400 0.002 0.000 2.373 110 D HA 0.198 4.829 4.640 -0.014 0.000 0.265 110 D C 0.709 176.999 176.300 -0.018 0.000 1.316 110 D CA 0.578 54.578 54.000 0.000 0.000 1.005 110 D CB 0.191 41.001 40.800 0.017 0.000 0.936 110 D HN 0.441 nan 8.370 nan 0.000 0.299 111 M N 0.497 120.094 119.600 -0.004 0.000 2.288 111 M HA 0.347 4.819 4.480 -0.014 0.000 0.334 111 M C -0.593 175.641 176.300 -0.109 0.000 1.150 111 M CA -0.708 54.529 55.300 -0.104 0.000 1.118 111 M CB 2.321 34.844 32.600 -0.127 0.000 1.501 111 M HN -0.143 nan 8.290 nan 0.000 0.462 112 V N 1.486 121.258 119.914 -0.237 0.000 2.398 112 V HA 0.327 4.438 4.120 -0.014 0.000 0.286 112 V C -1.396 174.517 176.094 -0.302 0.000 1.026 112 V CA -0.456 61.755 62.300 -0.148 0.000 0.868 112 V CB 1.125 32.886 31.823 -0.103 0.000 0.982 112 V HN 0.767 nan 8.190 nan 0.000 0.443 113 W N 5.009 126.304 121.300 -0.009 0.000 2.411 113 W HA 0.647 5.303 4.660 -0.008 0.000 0.317 113 W C -0.274 176.286 176.519 0.067 0.000 1.030 113 W CA -0.420 56.931 57.345 0.010 0.000 1.239 113 W CB 1.402 30.822 29.460 -0.066 0.000 1.304 113 W HN 0.376 nan 8.180 nan 0.000 0.437 114 I N 4.616 125.358 120.570 0.286 0.000 2.352 114 I HA 0.071 4.233 4.170 -0.014 0.000 0.290 114 I C 1.025 177.358 176.117 0.360 0.000 1.036 114 I CA -0.326 61.123 61.300 0.247 0.000 1.336 114 I CB 0.810 38.928 38.000 0.196 0.000 1.407 114 I HN 0.383 nan 8.210 nan 0.000 0.497 115 V N 3.165 123.222 119.914 0.239 0.000 3.085 115 V HA 0.717 4.828 4.120 -0.014 0.000 0.345 115 V C 0.514 176.602 176.094 -0.009 0.000 1.397 115 V CA 0.258 62.742 62.300 0.306 0.000 1.165 115 V CB -0.675 31.402 31.823 0.424 0.000 1.153 115 V HN 1.074 nan 8.190 nan 0.000 0.495 116 G N -0.313 108.163 108.800 -0.540 0.000 2.549 116 G HA2 0.286 4.238 3.960 -0.014 0.000 0.404 116 G HA3 0.286 4.238 3.960 -0.014 0.000 0.404 116 G C 0.172 174.858 174.900 -0.357 0.000 1.292 116 G CA -0.133 44.355 45.100 -1.019 0.000 0.935 116 G HN 1.249 nan 8.290 nan 0.000 0.512 117 G N -1.359 107.318 108.800 -0.205 0.000 2.783 117 G HA2 0.524 4.475 3.960 -0.014 0.000 0.182 117 G HA3 0.524 4.475 3.960 -0.014 0.000 0.182 117 G C 1.643 176.498 174.900 -0.074 0.000 1.516 117 G CA 1.293 46.318 45.100 -0.126 0.000 1.079 117 G HN 1.506 nan 8.290 nan 0.000 0.573 118 S N -0.550 115.232 115.700 0.136 0.000 2.370 118 S HA -0.161 4.300 4.470 -0.014 0.000 0.226 118 S C 2.588 177.258 174.600 0.116 0.000 1.033 118 S CA 1.691 60.023 58.200 0.220 0.000 1.011 118 S CB -0.444 62.864 63.200 0.181 0.000 0.852 118 S HN 0.503 nan 8.310 nan 0.000 0.457 119 S N 0.753 116.487 115.700 0.057 0.000 2.368 119 S HA -0.087 4.375 4.470 -0.014 0.000 0.225 119 S C 1.891 176.505 174.600 0.024 0.000 1.030 119 S CA 1.312 59.534 58.200 0.037 0.000 0.999 119 S CB -0.337 62.879 63.200 0.028 0.000 0.844 119 S HN 0.346 nan 8.310 nan 0.000 0.459 120 V N 0.464 120.366 119.914 -0.021 0.000 2.379 120 V HA -0.106 4.006 4.120 -0.014 0.000 0.245 120 V C 1.942 178.055 176.094 0.032 0.000 1.044 120 V CA 1.604 63.883 62.300 -0.034 0.000 1.036 120 V CB -1.228 30.535 31.823 -0.100 0.000 0.664 120 V HN 0.566 nan 8.190 nan 0.000 0.453 121 Y N 0.766 121.099 120.300 0.054 0.000 2.128 121 Y HA -0.280 4.260 4.550 -0.016 0.000 0.284 121 Y C 2.760 178.614 175.900 -0.076 0.000 1.154 121 Y CA 1.951 60.060 58.100 0.016 0.000 1.149 121 Y CB -0.154 38.292 38.460 -0.023 0.000 0.976 121 Y HN 0.145 nan 8.280 nan 0.000 0.505 122 K N 0.804 121.252 120.400 0.080 0.000 2.057 122 K HA -0.258 4.053 4.320 -0.014 0.000 0.207 122 K C 2.028 178.658 176.600 0.050 0.000 1.049 122 K CA 1.766 58.055 56.287 0.003 0.000 0.931 122 K CB -0.154 32.344 32.500 -0.003 0.000 0.714 122 K HN 0.356 nan 8.250 nan 0.000 0.440 123 E N -0.132 120.106 120.200 0.063 0.000 2.072 123 E HA -0.174 4.167 4.350 -0.014 0.000 0.191 123 E C 1.802 178.467 176.600 0.109 0.000 0.985 123 E CA 0.983 57.428 56.400 0.074 0.000 0.801 123 E CB -0.119 29.608 29.700 0.045 0.000 0.750 123 E HN 0.418 nan 8.360 nan 0.000 0.452 124 A N 0.777 123.663 122.820 0.110 0.000 1.908 124 A HA -0.189 4.122 4.320 -0.014 0.000 0.218 124 A C 2.147 179.851 177.584 0.200 0.000 1.181 124 A CA 1.724 53.846 52.037 0.141 0.000 0.627 124 A CB -0.498 18.596 19.000 0.155 0.000 0.818 124 A HN 0.310 nan 8.150 nan 0.000 0.445 125 M N -0.474 119.234 119.600 0.180 0.000 2.394 125 M HA -0.034 4.438 4.480 -0.014 0.000 0.264 125 M C 0.785 177.240 176.300 0.258 0.000 1.073 125 M CA 0.771 56.213 55.300 0.237 0.000 1.111 125 M CB -0.060 32.593 32.600 0.089 0.000 1.401 125 M HN 0.277 nan 8.290 nan 0.000 0.448 126 N N -0.967 117.839 118.700 0.176 0.000 2.230 126 N HA 0.030 4.762 4.740 -0.014 0.000 0.202 126 N C -0.463 175.121 175.510 0.123 0.000 1.119 126 N CA 0.183 53.309 53.050 0.128 0.000 0.851 126 N CB -0.044 38.496 38.487 0.088 0.000 0.990 126 N HN 0.285 nan 8.380 nan 0.000 0.497 127 H N 1.427 120.538 119.070 0.070 0.000 2.552 127 H HA 0.322 4.870 4.556 -0.014 0.000 0.311 127 H C -2.270 173.082 175.328 0.041 0.000 1.071 127 H CA -1.722 54.356 56.048 0.049 0.000 1.307 127 H CB 0.720 30.512 29.762 0.050 0.000 1.416 127 H HN -0.092 nan 8.280 nan 0.000 0.464 128 P HA 0.157 nan 4.420 nan 0.000 0.263 128 P C 0.115 177.345 177.300 -0.118 0.000 1.175 128 P CA 1.194 64.136 63.100 -0.263 0.000 0.761 128 P CB 0.623 32.144 31.700 -0.298 0.000 0.794 129 G N 1.002 109.794 108.800 -0.012 0.000 2.315 129 G HA2 0.043 3.995 3.960 -0.014 0.000 0.296 129 G HA3 0.043 3.995 3.960 -0.014 0.000 0.296 129 G C -1.721 173.254 174.900 0.125 0.000 1.289 129 G CA -0.813 44.325 45.100 0.064 0.000 0.996 129 G HN 0.660 nan 8.290 nan 0.000 0.487 130 H N -0.184 118.902 119.070 0.027 0.000 2.652 130 H HA 0.778 5.326 4.556 -0.013 0.000 0.298 130 H C -0.684 174.677 175.328 0.055 0.000 1.076 130 H CA -0.474 55.590 56.048 0.027 0.000 1.360 130 H CB 1.043 30.819 29.762 0.023 0.000 1.421 130 H HN 0.870 nan 8.280 nan 0.000 0.464 131 L N 4.897 126.221 121.223 0.168 0.000 2.493 131 L HA 0.432 4.764 4.340 -0.014 0.000 0.265 131 L C -1.430 175.539 176.870 0.166 0.000 0.954 131 L CA -0.529 54.374 54.840 0.104 0.000 0.844 131 L CB 1.661 43.856 42.059 0.227 0.000 1.302 131 L HN 0.585 nan 8.230 nan 0.000 0.405 132 K N 5.059 125.504 120.400 0.076 0.000 2.156 132 K HA 0.710 5.022 4.320 -0.014 0.000 0.250 132 K C -1.428 175.266 176.600 0.157 0.000 0.955 132 K CA -0.762 55.583 56.287 0.097 0.000 0.855 132 K CB 1.908 34.403 32.500 -0.008 0.000 1.101 132 K HN 0.551 nan 8.250 nan 0.000 0.434 133 L N 2.856 124.136 121.223 0.095 0.000 2.325 133 L HA 0.458 4.789 4.340 -0.014 0.000 0.281 133 L C -0.909 176.003 176.870 0.069 0.000 1.004 133 L CA -0.791 54.133 54.840 0.139 0.000 0.823 133 L CB 0.628 42.672 42.059 -0.025 0.000 1.236 133 L HN 0.422 nan 8.230 nan 0.000 0.415 134 F N 3.088 123.174 119.950 0.227 0.000 2.334 134 F HA 0.434 4.953 4.527 -0.013 0.000 0.367 134 F C 0.089 176.026 175.800 0.228 0.000 1.115 134 F CA -0.630 57.528 58.000 0.263 0.000 1.116 134 F CB 1.536 40.749 39.000 0.355 0.000 1.230 134 F HN 0.051 nan 8.300 nan 0.000 0.484 135 V N 2.788 122.874 119.914 0.286 0.000 2.409 135 V HA 0.379 4.490 4.120 -0.014 0.000 0.291 135 V C -0.054 176.139 176.094 0.165 0.000 1.020 135 V CA -0.695 61.680 62.300 0.125 0.000 0.848 135 V CB 1.856 33.715 31.823 0.060 0.000 0.990 135 V HN 0.650 nan 8.190 nan 0.000 0.430 136 T N 5.804 120.420 114.554 0.102 0.000 2.733 136 T HA 0.362 4.703 4.350 -0.014 0.000 0.294 136 T C 0.169 174.796 174.700 -0.121 0.000 0.956 136 T CA -0.592 61.523 62.100 0.024 0.000 0.987 136 T CB 0.340 69.198 68.868 -0.016 0.000 0.920 136 T HN 0.385 nan 8.240 nan 0.000 0.470 137 R N 3.622 124.058 120.500 -0.106 0.000 2.220 137 R HA 0.260 4.592 4.340 -0.014 0.000 0.340 137 R C -0.124 176.076 176.300 -0.168 0.000 1.076 137 R CA -0.508 55.523 56.100 -0.115 0.000 0.920 137 R CB 0.177 30.447 30.300 -0.049 0.000 1.062 137 R HN 0.539 nan 8.270 nan 0.000 0.469 138 I N 4.915 125.319 120.570 -0.276 0.000 2.379 138 I HA 0.095 4.257 4.170 -0.014 0.000 0.290 138 I C 1.325 177.371 176.117 -0.118 0.000 1.063 138 I CA -0.029 61.072 61.300 -0.331 0.000 1.351 138 I CB 0.648 38.171 38.000 -0.796 0.000 1.410 138 I HN 0.429 nan 8.210 nan 0.000 0.505 139 M N 6.423 125.987 119.600 -0.061 0.000 3.092 139 M HA 0.157 4.629 4.480 -0.014 0.000 0.228 139 M C 0.033 176.319 176.300 -0.023 0.000 1.301 139 M CA 0.327 55.605 55.300 -0.036 0.000 1.216 139 M CB -0.314 32.255 32.600 -0.051 0.000 1.356 139 M HN 0.571 nan 8.290 nan 0.000 0.463 140 Q N -0.787 119.012 119.800 -0.001 0.000 2.553 140 Q HA 0.352 4.684 4.340 -0.014 0.000 0.293 140 Q C -1.366 174.595 176.000 -0.065 0.000 1.038 140 Q CA -1.096 54.653 55.803 -0.090 0.000 0.777 140 Q CB 2.189 30.783 28.738 -0.239 0.000 1.487 140 Q HN 0.085 nan 8.270 nan 0.000 0.426 141 D N 0.560 120.865 120.400 -0.157 0.000 2.255 141 D HA 0.481 5.113 4.640 -0.014 0.000 0.249 141 D C -1.165 174.977 176.300 -0.263 0.000 1.078 141 D CA 0.403 54.361 54.000 -0.070 0.000 0.896 141 D CB 0.613 41.389 40.800 -0.041 0.000 1.194 141 D HN 0.181 nan 8.370 nan 0.000 0.429 142 F N 0.352 120.380 119.950 0.130 0.000 2.569 142 F HA 0.149 4.670 4.527 -0.010 0.000 0.312 142 F C 0.620 176.477 175.800 0.096 0.000 1.109 142 F CA -0.997 57.080 58.000 0.128 0.000 0.919 142 F CB 1.647 40.780 39.000 0.221 0.000 1.211 142 F HN 0.147 nan 8.300 nan 0.000 0.446 143 E N 2.112 122.456 120.200 0.240 0.000 2.415 143 E HA 0.330 4.671 4.350 -0.014 0.000 0.263 143 E C -0.981 175.677 176.600 0.095 0.000 0.995 143 E CA 0.424 56.918 56.400 0.156 0.000 0.915 143 E CB 0.590 30.358 29.700 0.114 0.000 0.951 143 E HN 0.616 nan 8.360 nan 0.000 0.449 144 S N 2.717 118.445 115.700 0.045 0.000 2.588 144 S HA 0.174 4.635 4.470 -0.014 0.000 0.275 144 S C -0.735 173.776 174.600 -0.147 0.000 1.130 144 S CA -0.737 57.351 58.200 -0.186 0.000 0.855 144 S CB 1.437 64.314 63.200 -0.538 0.000 1.116 144 S HN 0.730 nan 8.310 nan 0.000 0.472 145 D N -0.509 119.769 120.400 -0.204 0.000 2.503 145 D HA 0.134 4.765 4.640 -0.014 0.000 0.218 145 D C 0.123 176.407 176.300 -0.026 0.000 1.183 145 D CA -0.031 53.963 54.000 -0.011 0.000 0.827 145 D CB 0.186 40.999 40.800 0.023 0.000 1.034 145 D HN 0.511 nan 8.370 nan 0.000 0.510 146 T N -2.185 112.168 114.554 -0.336 0.000 2.952 146 T HA 0.668 5.009 4.350 -0.014 0.000 0.305 146 T C -1.110 173.351 174.700 -0.397 0.000 1.064 146 T CA -0.763 61.263 62.100 -0.124 0.000 1.008 146 T CB 1.130 69.964 68.868 -0.057 0.000 1.078 146 T HN -0.084 nan 8.240 nan 0.000 0.459 147 F N 1.429 121.459 119.950 0.133 0.000 2.577 147 F HA 0.701 5.221 4.527 -0.011 0.000 0.318 147 F C -0.294 175.644 175.800 0.229 0.000 1.065 147 F CA -1.647 56.454 58.000 0.169 0.000 0.929 147 F CB 1.605 40.679 39.000 0.122 0.000 1.237 147 F HN 0.676 nan 8.300 nan 0.000 0.468 148 F N 4.238 124.331 119.950 0.238 0.000 2.443 148 F HA 0.485 5.004 4.527 -0.013 0.000 0.353 148 F C -2.060 173.807 175.800 0.111 0.000 1.101 148 F CA -2.449 55.626 58.000 0.124 0.000 1.226 148 F CB 0.419 39.421 39.000 0.002 0.000 1.140 148 F HN 0.192 nan 8.300 nan 0.000 0.557 149 P HA 0.049 nan 4.420 nan 0.000 0.274 149 P C -1.140 175.979 177.300 -0.302 0.000 1.256 149 P CA -0.468 62.439 63.100 -0.322 0.000 0.795 149 P CB 0.362 31.846 31.700 -0.361 0.000 1.038 150 E N 0.631 120.752 120.200 -0.131 0.000 2.415 150 E HA 0.069 4.410 4.350 -0.014 0.000 0.263 150 E C -0.534 176.010 176.600 -0.093 0.000 0.995 150 E CA -0.116 56.248 56.400 -0.060 0.000 0.915 150 E CB -0.028 29.657 29.700 -0.024 0.000 0.951 150 E HN 0.264 nan 8.360 nan 0.000 0.449 151 I N 4.261 124.793 120.570 -0.064 0.000 2.312 151 I HA 0.038 4.200 4.170 -0.014 0.000 0.291 151 I C 0.053 176.183 176.117 0.023 0.000 1.031 151 I CA -0.443 60.794 61.300 -0.106 0.000 1.293 151 I CB 0.919 38.757 38.000 -0.271 0.000 1.403 151 I HN 0.510 nan 8.210 nan 0.000 0.484 152 D N 7.269 127.755 120.400 0.143 0.000 2.352 152 D HA 0.133 4.764 4.640 -0.014 0.000 0.245 152 D C 0.786 177.204 176.300 0.196 0.000 1.224 152 D CA 0.004 54.092 54.000 0.146 0.000 0.879 152 D CB 0.942 41.821 40.800 0.132 0.000 1.057 152 D HN 0.444 nan 8.370 nan 0.000 0.491 153 L N 2.856 124.163 121.223 0.140 0.000 2.478 153 L HA -0.012 4.320 4.340 -0.014 0.000 0.223 153 L C 1.907 178.850 176.870 0.122 0.000 1.140 153 L CA 0.302 55.242 54.840 0.165 0.000 0.842 153 L CB -0.114 42.031 42.059 0.143 0.000 0.953 153 L HN 0.387 nan 8.230 nan 0.000 0.452 154 E N 1.531 121.778 120.200 0.079 0.000 2.150 154 E HA -0.221 4.121 4.350 -0.014 0.000 0.193 154 E C 2.054 178.664 176.600 0.017 0.000 0.985 154 E CA 1.389 57.815 56.400 0.043 0.000 0.814 154 E CB 0.162 29.877 29.700 0.026 0.000 0.752 154 E HN 0.552 nan 8.360 nan 0.000 0.466 155 K N -1.899 118.499 120.400 -0.004 0.000 2.350 155 K HA 0.019 4.331 4.320 -0.014 0.000 0.196 155 K C -0.114 176.375 176.600 -0.185 0.000 1.084 155 K CA 0.039 56.252 56.287 -0.124 0.000 0.967 155 K CB -0.011 32.364 32.500 -0.208 0.000 0.950 155 K HN -0.012 nan 8.250 nan 0.000 0.512 156 Y N 3.120 123.470 120.300 0.084 0.000 2.477 156 Y HA 0.218 4.760 4.550 -0.013 0.000 0.349 156 Y C -0.210 175.824 175.900 0.222 0.000 0.977 156 Y CA -0.698 57.490 58.100 0.148 0.000 1.214 156 Y CB 1.228 39.756 38.460 0.112 0.000 1.124 156 Y HN -0.027 nan 8.280 nan 0.000 0.521 157 K N 4.122 124.688 120.400 0.277 0.000 2.297 157 K HA 0.253 4.564 4.320 -0.014 0.000 0.286 157 K C -0.824 175.857 176.600 0.136 0.000 1.053 157 K CA -0.833 55.564 56.287 0.184 0.000 0.940 157 K CB 0.568 33.123 32.500 0.091 0.000 1.019 157 K HN 0.568 nan 8.250 nan 0.000 0.475 158 L N 6.479 127.710 121.223 0.013 0.000 2.418 158 L HA 0.190 4.522 4.340 -0.014 0.000 0.274 158 L C -0.882 175.868 176.870 -0.200 0.000 1.135 158 L CA 0.251 54.866 54.840 -0.375 0.000 0.870 158 L CB 0.290 42.141 42.059 -0.347 0.000 1.154 158 L HN 0.581 nan 8.230 nan 0.000 0.462 159 L N 8.008 129.099 121.223 -0.219 0.000 2.349 159 L HA 0.332 4.664 4.340 -0.014 0.000 0.275 159 L C -1.059 175.780 176.870 -0.052 0.000 1.115 159 L CA -1.352 53.442 54.840 -0.076 0.000 0.820 159 L CB 0.601 42.648 42.059 -0.020 0.000 1.135 159 L HN 0.591 nan 8.230 nan 0.000 0.445 160 P HA -0.002 nan 4.420 nan 0.000 0.245 160 P C -0.391 176.923 177.300 0.022 0.000 1.206 160 P CA 0.598 63.696 63.100 -0.002 0.000 0.781 160 P CB 0.409 32.111 31.700 0.004 0.000 0.994 161 E N -1.622 118.611 120.200 0.056 0.000 2.401 161 E HA 0.440 4.782 4.350 -0.014 0.000 0.280 161 E C -1.910 174.795 176.600 0.176 0.000 1.039 161 E CA -0.991 55.459 56.400 0.083 0.000 0.814 161 E CB 1.246 30.973 29.700 0.046 0.000 1.275 161 E HN -0.156 nan 8.360 nan 0.000 0.448 162 Y N 0.616 120.938 120.300 0.037 0.000 2.390 162 Y HA 0.326 4.867 4.550 -0.015 0.000 0.324 162 Y C -2.799 173.154 175.900 0.088 0.000 1.151 162 Y CA -1.734 56.405 58.100 0.066 0.000 1.053 162 Y CB 2.208 40.713 38.460 0.076 0.000 1.277 162 Y HN 0.431 nan 8.280 nan 0.000 0.432 163 P HA 0.250 nan 4.420 nan 0.000 0.263 163 P C 0.551 177.848 177.300 -0.004 0.000 1.195 163 P CA 1.901 64.901 63.100 -0.167 0.000 0.762 163 P CB 0.610 32.159 31.700 -0.252 0.000 0.799 164 G N 1.386 110.219 108.800 0.055 0.000 2.176 164 G HA2 -0.190 3.761 3.960 -0.014 0.000 0.253 164 G HA3 -0.190 3.761 3.960 -0.014 0.000 0.253 164 G C -0.072 174.925 174.900 0.161 0.000 0.979 164 G CA -0.157 45.001 45.100 0.096 0.000 0.641 164 G HN 0.546 nan 8.290 nan 0.000 0.530 165 V N 2.475 122.516 119.914 0.212 0.000 2.357 165 V HA 0.525 4.637 4.120 -0.014 0.000 0.284 165 V C 0.936 177.126 176.094 0.160 0.000 1.018 165 V CA -0.852 61.577 62.300 0.214 0.000 0.841 165 V CB 1.526 33.553 31.823 0.341 0.000 0.991 165 V HN 0.347 nan 8.190 nan 0.000 0.437 166 L N 3.649 124.957 121.223 0.142 0.000 2.490 166 L HA 0.162 4.494 4.340 -0.014 0.000 0.274 166 L C 1.268 178.261 176.870 0.205 0.000 1.201 166 L CA 0.307 55.254 54.840 0.179 0.000 0.869 166 L CB 0.686 42.880 42.059 0.225 0.000 1.123 166 L HN 0.683 nan 8.230 nan 0.000 0.484 167 S N -0.604 115.164 115.700 0.113 0.000 2.511 167 S HA 0.006 4.468 4.470 -0.014 0.000 0.214 167 S C 0.220 174.833 174.600 0.023 0.000 0.997 167 S CA -0.359 57.886 58.200 0.076 0.000 0.908 167 S CB -0.142 63.088 63.200 0.049 0.000 0.803 167 S HN 0.823 nan 8.310 nan 0.000 0.504 168 D N 0.971 121.373 120.400 0.004 0.000 2.388 168 D HA 0.271 4.903 4.640 -0.014 0.000 0.254 168 D C -0.043 176.180 176.300 -0.129 0.000 1.111 168 D CA -0.647 53.322 54.000 -0.052 0.000 0.993 168 D CB 0.601 41.375 40.800 -0.043 0.000 1.118 168 D HN -0.138 nan 8.370 nan 0.000 0.502 169 V N 1.381 121.200 119.914 -0.159 0.000 2.572 169 V HA 0.043 4.154 4.120 -0.014 0.000 0.291 169 V C 0.625 176.512 176.094 -0.345 0.000 1.039 169 V CA -0.235 61.912 62.300 -0.256 0.000 1.055 169 V CB 0.501 32.209 31.823 -0.193 0.000 0.969 169 V HN 0.417 nan 8.190 nan 0.000 0.482 170 Q N 3.532 122.957 119.800 -0.624 0.000 2.221 170 Q HA 0.626 4.958 4.340 -0.014 0.000 0.242 170 Q C -0.347 175.198 176.000 -0.757 0.000 0.940 170 Q CA -0.427 54.881 55.803 -0.824 0.000 0.896 170 Q CB 2.178 29.963 28.738 -1.588 0.000 1.226 170 Q HN 0.842 nan 8.270 nan 0.000 0.463 171 E N 0.618 120.521 120.200 -0.496 0.000 2.311 171 E HA 0.317 4.658 4.350 -0.014 0.000 0.281 171 E C -1.538 175.018 176.600 -0.074 0.000 0.905 171 E CA -0.069 56.189 56.400 -0.237 0.000 0.778 171 E CB 1.402 31.014 29.700 -0.146 0.000 1.240 171 E HN 0.503 nan 8.360 nan 0.000 0.410 172 E N 3.121 123.357 120.200 0.060 0.000 2.331 172 E HA 0.279 4.621 4.350 -0.014 0.000 0.275 172 E C -0.853 175.787 176.600 0.066 0.000 0.895 172 E CA -1.021 55.428 56.400 0.081 0.000 0.753 172 E CB 1.653 31.435 29.700 0.137 0.000 1.216 172 E HN 0.372 nan 8.360 nan 0.000 0.434 173 K N 0.608 121.037 120.400 0.049 0.000 3.069 173 K HA -0.246 4.065 4.320 -0.014 0.000 0.267 173 K C 0.579 177.213 176.600 0.057 0.000 1.082 173 K CA 1.032 57.350 56.287 0.052 0.000 0.782 173 K CB -1.988 30.547 32.500 0.058 0.000 1.230 173 K HN 1.159 nan 8.250 nan 0.000 0.488 174 G N -0.096 108.727 108.800 0.038 0.000 2.168 174 G HA2 -0.312 3.640 3.960 -0.014 0.000 0.257 174 G HA3 -0.312 3.640 3.960 -0.014 0.000 0.257 174 G C 0.150 175.074 174.900 0.040 0.000 0.997 174 G CA 0.543 45.660 45.100 0.029 0.000 0.708 174 G HN 0.430 nan 8.290 nan 0.000 0.520 175 I N 0.501 121.107 120.570 0.059 0.000 2.382 175 I HA 0.337 4.499 4.170 -0.014 0.000 0.286 175 I C 0.396 176.547 176.117 0.057 0.000 1.002 175 I CA -0.737 60.612 61.300 0.081 0.000 1.135 175 I CB 1.531 39.608 38.000 0.127 0.000 1.288 175 I HN -0.084 nan 8.210 nan 0.000 0.448 176 K N 6.383 126.781 120.400 -0.003 0.000 2.174 176 K HA 0.519 4.830 4.320 -0.014 0.000 0.275 176 K C -1.216 175.356 176.600 -0.047 0.000 1.015 176 K CA -0.427 55.803 56.287 -0.097 0.000 0.933 176 K CB 1.322 33.757 32.500 -0.109 0.000 1.025 176 K HN 0.514 nan 8.250 nan 0.000 0.463 177 Y N -0.880 119.257 120.300 -0.271 0.000 2.638 177 Y HA 0.520 5.062 4.550 -0.014 0.000 0.335 177 Y C -1.417 174.215 175.900 -0.447 0.000 1.155 177 Y CA -1.454 56.426 58.100 -0.366 0.000 1.046 177 Y CB 1.243 39.425 38.460 -0.463 0.000 1.303 177 Y HN 0.511 nan 8.280 nan 0.000 0.460 178 K N 1.010 121.246 120.400 -0.273 0.000 2.508 178 K HA 0.659 4.971 4.320 -0.014 0.000 0.260 178 K C -2.160 174.242 176.600 -0.329 0.000 0.949 178 K CA -0.745 55.311 56.287 -0.384 0.000 0.834 178 K CB 2.416 34.797 32.500 -0.198 0.000 1.365 178 K HN 0.632 nan 8.250 nan 0.000 0.437 179 F N 0.990 120.902 119.950 -0.063 0.000 2.422 179 F HA 0.398 4.915 4.527 -0.017 0.000 0.333 179 F C 0.125 175.904 175.800 -0.035 0.000 1.095 179 F CA -0.527 57.425 58.000 -0.080 0.000 1.038 179 F CB 1.924 40.818 39.000 -0.177 0.000 1.156 179 F HN 0.459 nan 8.300 nan 0.000 0.483 180 E N 1.302 121.616 120.200 0.190 0.000 2.340 180 E HA 0.636 4.977 4.350 -0.014 0.000 0.273 180 E C -1.583 174.973 176.600 -0.073 0.000 0.891 180 E CA -1.004 55.398 56.400 0.004 0.000 0.757 180 E CB 3.212 32.898 29.700 -0.023 0.000 1.231 180 E HN 0.235 nan 8.360 nan 0.000 0.439 181 V N 2.455 122.178 119.914 -0.317 0.000 2.531 181 V HA 0.372 4.484 4.120 -0.014 0.000 0.301 181 V C -1.357 174.429 176.094 -0.514 0.000 1.034 181 V CA -0.847 61.136 62.300 -0.529 0.000 0.865 181 V CB 0.698 32.070 31.823 -0.753 0.000 0.995 181 V HN 0.574 nan 8.190 nan 0.000 0.424 182 Y N 2.111 122.267 120.300 -0.240 0.000 2.446 182 Y HA 0.689 5.230 4.550 -0.015 0.000 0.338 182 Y C 0.244 176.158 175.900 0.024 0.000 1.055 182 Y CA -0.704 57.375 58.100 -0.034 0.000 1.101 182 Y CB 1.899 40.377 38.460 0.031 0.000 1.221 182 Y HN 0.668 nan 8.280 nan 0.000 0.460 183 E N 2.999 123.366 120.200 0.278 0.000 2.275 183 E HA 0.406 4.748 4.350 -0.014 0.000 0.270 183 E C -1.546 175.175 176.600 0.203 0.000 0.882 183 E CA -0.952 55.592 56.400 0.240 0.000 0.758 183 E CB 1.381 31.173 29.700 0.154 0.000 1.195 183 E HN 0.687 nan 8.360 nan 0.000 0.419 184 K N 2.683 123.149 120.400 0.111 0.000 2.306 184 K HA 0.538 4.850 4.320 -0.014 0.000 0.236 184 K C -0.959 175.655 176.600 0.022 0.000 1.013 184 K CA -0.921 55.286 56.287 -0.133 0.000 0.857 184 K CB 1.856 33.972 32.500 -0.639 0.000 1.214 184 K HN 0.401 nan 8.250 nan 0.000 0.449 185 N N 1.052 119.715 118.700 -0.061 0.000 2.655 185 N HA 0.102 4.834 4.740 -0.014 0.000 0.277 185 N C -2.225 173.241 175.510 -0.074 0.000 1.177 185 N CA -0.383 52.638 53.050 -0.048 0.000 0.882 185 N CB 1.069 39.462 38.487 -0.156 0.000 1.481 185 N HN 0.844 nan 8.380 nan 0.000 0.547 186 D N 0.000 120.362 120.400 -0.063 0.000 6.856 186 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 186 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 186 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683