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 3fs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT 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 0.000 176.091 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 G N 1.670 110.468 108.800 -0.004 0.000 2.666 2 G HA2 0.542 4.497 3.960 -0.010 0.000 0.207 2 G HA3 0.542 4.497 3.960 -0.010 0.000 0.207 2 G C 0.219 175.114 174.900 -0.009 0.000 1.481 2 G CA -0.082 45.017 45.100 -0.001 0.000 1.071 2 G HN 0.823 nan 8.290 nan 0.000 0.572 3 S N -0.856 114.835 115.700 -0.015 0.000 2.593 3 S HA 0.330 4.794 4.470 -0.010 0.000 0.269 3 S C -0.338 174.203 174.600 -0.098 0.000 1.334 3 S CA -0.293 57.900 58.200 -0.012 0.000 1.015 3 S CB 1.360 64.572 63.200 0.021 0.000 0.912 3 S HN 0.480 nan 8.310 nan 0.000 0.541 4 L N 2.751 123.941 121.223 -0.056 0.000 2.307 4 L HA 0.560 4.894 4.340 -0.010 0.000 0.284 4 L C -0.689 176.104 176.870 -0.128 0.000 1.023 4 L CA -0.016 54.772 54.840 -0.087 0.000 0.810 4 L CB 0.716 42.786 42.059 0.019 0.000 1.231 4 L HN 0.606 nan 8.230 nan 0.000 0.423 5 N N 3.348 121.912 118.700 -0.227 0.000 2.396 5 N HA 0.473 5.207 4.740 -0.010 0.000 0.275 5 N C -1.675 173.868 175.510 0.054 0.000 1.218 5 N CA -0.455 52.467 53.050 -0.213 0.000 0.812 5 N CB 1.907 39.831 38.487 -0.938 0.000 1.592 5 N HN 0.479 nan 8.380 nan 0.000 0.480 6 C N 1.074 120.542 119.300 0.280 0.000 2.435 6 C HA 0.690 5.145 4.460 -0.010 0.000 0.333 6 C C 0.275 175.631 174.990 0.609 0.000 1.202 6 C CA -0.633 58.673 59.018 0.480 0.000 1.830 6 C CB 0.715 28.738 27.740 0.471 0.000 2.326 6 C HN 0.693 nan 8.230 nan 0.000 0.507 7 I N 2.310 123.285 120.570 0.675 0.000 2.569 7 I HA 0.795 4.959 4.170 -0.010 0.000 0.290 7 I C -1.249 175.156 176.117 0.480 0.000 1.088 7 I CA -0.161 61.493 61.300 0.590 0.000 1.047 7 I CB 1.353 39.667 38.000 0.523 0.000 1.237 7 I HN 0.502 nan 8.210 nan 0.000 0.421 8 V N 6.418 126.482 119.914 0.251 0.000 3.120 8 V HA 0.885 5.000 4.120 -0.010 0.000 0.303 8 V C -1.196 174.939 176.094 0.067 0.000 1.238 8 V CA -0.234 62.111 62.300 0.075 0.000 1.008 8 V CB 2.232 33.749 31.823 -0.511 0.000 1.064 8 V HN 0.863 nan 8.190 nan 0.000 0.434 9 A N 4.329 127.219 122.820 0.116 0.000 2.331 9 A HA 0.916 5.230 4.320 -0.010 0.000 0.320 9 A C -1.056 176.603 177.584 0.126 0.000 1.138 9 A CA -0.421 51.663 52.037 0.078 0.000 0.790 9 A CB 1.519 20.612 19.000 0.155 0.000 1.206 9 A HN 1.551 nan 8.150 nan 0.000 0.470 10 V N 0.998 120.866 119.914 -0.077 0.000 2.841 10 V HA 0.741 4.855 4.120 -0.010 0.000 0.310 10 V C 0.345 176.392 176.094 -0.078 0.000 1.090 10 V CA -0.482 61.834 62.300 0.027 0.000 0.930 10 V CB 1.137 32.916 31.823 -0.073 0.000 1.014 10 V HN 1.127 nan 8.190 nan 0.000 0.425 11 S N 1.755 117.535 115.700 0.133 0.000 2.655 11 S HA 0.228 4.692 4.470 -0.010 0.000 0.265 11 S C 0.984 175.657 174.600 0.122 0.000 1.240 11 S CA 0.234 58.515 58.200 0.135 0.000 0.986 11 S CB 1.193 64.658 63.200 0.442 0.000 0.985 11 S HN 0.901 nan 8.310 nan 0.000 0.562 12 Q N 1.020 120.880 119.800 0.099 0.000 2.170 12 Q HA -0.188 4.146 4.340 -0.010 0.000 0.203 12 Q C 1.091 177.158 176.000 0.111 0.000 0.976 12 Q CA 1.701 57.547 55.803 0.071 0.000 0.858 12 Q CB -0.371 28.387 28.738 0.033 0.000 0.907 12 Q HN 0.883 nan 8.270 nan 0.000 0.433 13 N N -0.301 118.499 118.700 0.167 0.000 2.362 13 N HA -0.047 4.687 4.740 -0.010 0.000 0.211 13 N C 0.043 175.756 175.510 0.338 0.000 1.170 13 N CA 0.265 53.442 53.050 0.212 0.000 0.828 13 N CB 0.288 38.913 38.487 0.230 0.000 1.034 13 N HN 0.200 nan 8.380 nan 0.000 0.475 14 M N -1.193 118.589 119.600 0.303 0.000 2.939 14 M HA -0.125 4.350 4.480 -0.010 0.000 0.202 14 M C 0.243 176.823 176.300 0.468 0.000 0.592 14 M CA 0.467 55.992 55.300 0.375 0.000 0.749 14 M CB -1.641 31.179 32.600 0.367 0.000 2.692 14 M HN 0.387 nan 8.290 nan 0.000 0.382 15 G N 0.495 109.496 108.800 0.335 0.000 2.432 15 G HA2 0.532 4.486 3.960 -0.010 0.000 0.257 15 G HA3 0.532 4.486 3.960 -0.010 0.000 0.257 15 G C 0.866 175.836 174.900 0.117 0.000 1.238 15 G CA -0.193 44.899 45.100 -0.012 0.000 0.838 15 G HN 0.960 nan 8.290 nan 0.000 0.547 16 I N -0.307 120.231 120.570 -0.054 0.000 4.526 16 I HA 0.539 4.703 4.170 -0.010 0.000 0.330 16 I C 0.630 176.632 176.117 -0.191 0.000 1.323 16 I CA -0.254 61.062 61.300 0.027 0.000 1.218 16 I CB 0.921 39.035 38.000 0.189 0.000 1.233 16 I HN 0.570 nan 8.210 nan 0.000 0.430 17 G N 1.363 109.998 108.800 -0.275 0.000 2.673 17 G HA2 0.546 4.500 3.960 -0.010 0.000 0.292 17 G HA3 0.546 4.500 3.960 -0.010 0.000 0.292 17 G C -2.046 172.691 174.900 -0.272 0.000 1.450 17 G CA -0.663 44.268 45.100 -0.282 0.000 0.837 17 G HN 0.092 nan 8.290 nan 0.000 0.505 18 K N 0.771 121.033 120.400 -0.230 0.000 2.581 18 K HA 0.347 4.661 4.320 -0.010 0.000 0.249 18 K C -0.203 176.325 176.600 -0.119 0.000 0.966 18 K CA -0.673 55.520 56.287 -0.156 0.000 0.811 18 K CB 0.766 33.184 32.500 -0.136 0.000 1.223 18 K HN 0.467 nan 8.250 nan 0.000 0.438 19 N N 2.501 121.153 118.700 -0.078 0.000 2.735 19 N HA -0.204 4.530 4.740 -0.010 0.000 0.248 19 N C 0.438 175.908 175.510 -0.067 0.000 1.083 19 N CA 1.646 54.661 53.050 -0.058 0.000 0.703 19 N CB -1.390 37.067 38.487 -0.051 0.000 1.005 19 N HN 1.108 nan 8.380 nan 0.000 0.550 20 G N -1.617 107.139 108.800 -0.073 0.000 2.148 20 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.254 20 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.254 20 G C -0.301 174.539 174.900 -0.100 0.000 0.981 20 G CA 0.652 45.711 45.100 -0.067 0.000 0.670 20 G HN 0.654 nan 8.290 nan 0.000 0.528 21 D N -1.036 119.279 120.400 -0.141 0.000 2.614 21 D HA 0.600 5.234 4.640 -0.010 0.000 0.264 21 D C 0.693 176.816 176.300 -0.296 0.000 1.092 21 D CA -0.694 53.194 54.000 -0.186 0.000 1.071 21 D CB 1.181 41.883 40.800 -0.163 0.000 1.443 21 D HN 0.093 nan 8.370 nan 0.000 0.528 22 L N 1.569 122.553 121.223 -0.399 0.000 2.439 22 L HA 0.206 4.541 4.340 -0.010 0.000 0.269 22 L C -1.320 175.036 176.870 -0.857 0.000 1.179 22 L CA -1.301 53.077 54.840 -0.770 0.000 0.828 22 L CB 0.503 41.993 42.059 -0.948 0.000 1.106 22 L HN 0.284 nan 8.230 nan 0.000 0.467 23 P HA -0.081 nan 4.420 nan 0.000 0.223 23 P C -0.808 176.138 177.300 -0.589 0.000 1.151 23 P CA 0.780 63.513 63.100 -0.612 0.000 0.787 23 P CB 0.115 31.607 31.700 -0.348 0.000 0.788 24 W N -0.459 120.444 121.300 -0.661 0.000 2.578 24 W HA 0.649 5.301 4.660 -0.013 0.000 0.353 24 W C -2.514 173.750 176.519 -0.425 0.000 1.088 24 W CA -3.063 53.722 57.345 -0.933 0.000 1.235 24 W CB -1.129 27.558 29.460 -1.290 0.000 1.362 24 W HN -0.331 nan 8.180 nan 0.000 0.592 25 P HA 0.151 nan 4.420 nan 0.000 0.270 25 P C -2.295 174.998 177.300 -0.012 0.000 1.223 25 P CA -1.029 62.054 63.100 -0.029 0.000 0.785 25 P CB -0.171 31.544 31.700 0.025 0.000 0.923 26 P HA 0.084 nan 4.420 nan 0.000 0.262 26 P C -0.596 176.620 177.300 -0.139 0.000 1.182 26 P CA 0.760 63.828 63.100 -0.054 0.000 0.761 26 P CB 0.117 31.873 31.700 0.093 0.000 0.795 27 L N 4.595 125.584 121.223 -0.391 0.000 2.337 27 L HA 0.378 4.712 4.340 -0.010 0.000 0.269 27 L C 1.543 178.225 176.870 -0.314 0.000 1.018 27 L CA -0.501 54.150 54.840 -0.315 0.000 0.876 27 L CB 1.046 42.845 42.059 -0.434 0.000 1.236 27 L HN 0.304 nan 8.230 nan 0.000 0.436 28 R N 0.736 121.198 120.500 -0.064 0.000 2.091 28 R HA -0.138 4.197 4.340 -0.010 0.000 0.238 28 R C 1.605 177.983 176.300 0.130 0.000 1.136 28 R CA 1.514 57.664 56.100 0.083 0.000 0.959 28 R CB -0.020 30.343 30.300 0.105 0.000 0.856 28 R HN 0.588 nan 8.270 nan 0.000 0.437 29 N N 0.313 119.088 118.700 0.125 0.000 2.331 29 N HA -0.137 4.597 4.740 -0.010 0.000 0.180 29 N C 1.532 177.206 175.510 0.274 0.000 1.019 29 N CA 0.716 53.890 53.050 0.205 0.000 0.881 29 N CB -0.067 38.553 38.487 0.222 0.000 0.972 29 N HN 0.220 nan 8.380 nan 0.000 0.435 30 E N 0.336 120.619 120.200 0.139 0.000 2.072 30 E HA -0.079 4.265 4.350 -0.010 0.000 0.191 30 E C 1.428 178.188 176.600 0.268 0.000 0.985 30 E CA 0.650 57.114 56.400 0.107 0.000 0.801 30 E CB -0.106 29.334 29.700 -0.433 0.000 0.750 30 E HN 0.168 nan 8.360 nan 0.000 0.452 31 F N 1.233 121.275 119.950 0.154 0.000 2.126 31 F HA -0.108 4.411 4.527 -0.013 0.000 0.299 31 F C 2.579 178.498 175.800 0.199 0.000 1.096 31 F CA 0.999 59.087 58.000 0.148 0.000 1.255 31 F CB -0.721 38.317 39.000 0.062 0.000 0.997 31 F HN 0.003 nan 8.300 nan 0.000 0.479 32 R N -1.289 119.427 120.500 0.361 0.000 2.105 32 R HA -0.236 4.099 4.340 -0.010 0.000 0.239 32 R C 2.170 178.588 176.300 0.197 0.000 1.135 32 R CA 1.738 57.977 56.100 0.232 0.000 0.967 32 R CB -0.910 29.502 30.300 0.187 0.000 0.861 32 R HN 0.363 nan 8.270 nan 0.000 0.442 33 Y N 0.503 120.881 120.300 0.130 0.000 2.145 33 Y HA -0.305 4.237 4.550 -0.012 0.000 0.286 33 Y C 2.079 177.969 175.900 -0.017 0.000 1.145 33 Y CA 1.754 59.861 58.100 0.011 0.000 1.148 33 Y CB -0.392 38.066 38.460 -0.004 0.000 0.981 33 Y HN 0.029 nan 8.280 nan 0.000 0.507 34 F N 1.308 121.255 119.950 -0.005 0.000 2.095 34 F HA -0.306 4.214 4.527 -0.012 0.000 0.298 34 F C 2.606 178.233 175.800 -0.287 0.000 1.104 34 F CA 2.405 60.310 58.000 -0.158 0.000 1.232 34 F CB -0.802 38.244 39.000 0.076 0.000 0.987 34 F HN 0.249 nan 8.300 nan 0.000 0.475 35 Q N 0.435 120.189 119.800 -0.077 0.000 2.050 35 Q HA -0.283 4.051 4.340 -0.010 0.000 0.202 35 Q C 2.563 178.349 176.000 -0.357 0.000 0.980 35 Q CA 2.021 57.705 55.803 -0.198 0.000 0.840 35 Q CB -0.402 28.337 28.738 0.001 0.000 0.898 35 Q HN 0.520 nan 8.270 nan 0.000 0.424 36 R N -0.637 119.685 120.500 -0.297 0.000 2.073 36 R HA -0.148 4.186 4.340 -0.010 0.000 0.234 36 R C 2.240 178.252 176.300 -0.480 0.000 1.134 36 R CA 1.819 57.736 56.100 -0.305 0.000 0.952 36 R CB -0.075 30.101 30.300 -0.207 0.000 0.850 36 R HN 0.318 nan 8.270 nan 0.000 0.433 37 M N 0.379 119.526 119.600 -0.755 0.000 2.132 37 M HA -0.092 4.382 4.480 -0.010 0.000 0.263 37 M C 2.384 177.927 176.300 -1.262 0.000 1.065 37 M CA 2.205 56.923 55.300 -0.970 0.000 1.122 37 M CB -1.185 30.637 32.600 -1.297 0.000 1.365 37 M HN 0.335 nan 8.290 nan 0.000 0.411 38 T N -3.195 110.480 114.554 -1.466 0.000 2.985 38 T HA -0.024 4.321 4.350 -0.010 0.000 0.266 38 T C 1.705 175.963 174.700 -0.736 0.000 1.076 38 T CA 1.587 62.733 62.100 -1.590 0.000 1.135 38 T CB -0.578 67.433 68.868 -1.429 0.000 0.890 38 T HN 0.267 nan 8.240 nan 0.000 0.480 39 T N 1.809 116.057 114.554 -0.511 0.000 2.976 39 T HA 0.082 4.426 4.350 -0.010 0.000 0.257 39 T C 0.850 175.458 174.700 -0.152 0.000 1.051 39 T CA 0.652 62.600 62.100 -0.253 0.000 1.141 39 T CB -0.347 68.403 68.868 -0.198 0.000 0.881 39 T HN 0.407 nan 8.240 nan 0.000 0.461 40 T N 3.163 117.615 114.554 -0.171 0.000 2.769 40 T HA 0.288 4.633 4.350 -0.010 0.000 0.293 40 T C 0.036 174.734 174.700 -0.003 0.000 0.931 40 T CA -0.084 61.969 62.100 -0.079 0.000 1.139 40 T CB 0.550 69.366 68.868 -0.086 0.000 0.881 40 T HN 0.146 nan 8.240 nan 0.000 0.532 41 S N 2.109 117.817 115.700 0.013 0.000 2.489 41 S HA 0.315 4.779 4.470 -0.010 0.000 0.291 41 S C 1.416 176.038 174.600 0.038 0.000 1.151 41 S CA -0.778 57.448 58.200 0.044 0.000 1.082 41 S CB 0.794 64.015 63.200 0.035 0.000 1.019 41 S HN 0.704 nan 8.310 nan 0.000 0.492 42 S N 3.120 118.851 115.700 0.051 0.000 2.522 42 S HA 0.136 4.600 4.470 -0.010 0.000 0.227 42 S C 0.322 174.939 174.600 0.028 0.000 0.986 42 S CA -0.106 58.120 58.200 0.042 0.000 0.929 42 S CB -0.265 62.968 63.200 0.055 0.000 0.769 42 S HN 0.497 nan 8.310 nan 0.000 0.529 43 V N 2.181 122.111 119.914 0.026 0.000 2.487 43 V HA 0.447 4.561 4.120 -0.010 0.000 0.298 43 V C -0.234 175.868 176.094 0.013 0.000 1.028 43 V CA -0.992 61.319 62.300 0.018 0.000 0.860 43 V CB 1.614 33.447 31.823 0.017 0.000 0.991 43 V HN 0.319 nan 8.190 nan 0.000 0.427 44 E N 3.530 123.736 120.200 0.009 0.000 2.414 44 E HA 0.391 4.736 4.350 -0.010 0.000 0.263 44 E C 1.161 177.764 176.600 0.006 0.000 1.000 44 E CA 1.271 57.675 56.400 0.006 0.000 0.914 44 E CB 0.572 30.274 29.700 0.005 0.000 0.948 44 E HN 1.148 nan 8.360 nan 0.000 0.444 45 G N 3.621 112.424 108.800 0.005 0.000 2.159 45 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.256 45 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.256 45 G C -0.098 174.804 174.900 0.005 0.000 0.977 45 G CA 0.554 45.656 45.100 0.004 0.000 0.652 45 G HN 0.522 nan 8.290 nan 0.000 0.531 46 K N -0.367 120.037 120.400 0.008 0.000 2.340 46 K HA 0.660 4.974 4.320 -0.010 0.000 0.244 46 K C -0.145 176.464 176.600 0.015 0.000 0.973 46 K CA -0.787 55.506 56.287 0.011 0.000 0.828 46 K CB 1.706 34.214 32.500 0.013 0.000 1.226 46 K HN 0.233 nan 8.250 nan 0.000 0.437 47 Q N 0.851 120.663 119.800 0.020 0.000 2.351 47 Q HA 0.330 4.664 4.340 -0.010 0.000 0.273 47 Q C -0.789 175.241 176.000 0.050 0.000 1.077 47 Q CA -1.180 54.640 55.803 0.029 0.000 0.843 47 Q CB 1.656 30.409 28.738 0.025 0.000 1.367 47 Q HN 0.421 nan 8.270 nan 0.000 0.449 48 N N 1.027 119.770 118.700 0.073 0.000 2.503 48 N HA 0.230 4.964 4.740 -0.010 0.000 0.267 48 N C -0.912 174.676 175.510 0.129 0.000 1.214 48 N CA -0.249 52.880 53.050 0.132 0.000 0.959 48 N CB 0.500 39.122 38.487 0.226 0.000 1.142 48 N HN 0.353 nan 8.380 nan 0.000 0.455 49 L N 1.526 122.837 121.223 0.147 0.000 2.307 49 L HA 0.473 4.807 4.340 -0.010 0.000 0.284 49 L C -0.680 176.305 176.870 0.191 0.000 1.023 49 L CA -0.863 54.058 54.840 0.135 0.000 0.810 49 L CB 1.325 43.425 42.059 0.067 0.000 1.231 49 L HN 0.348 nan 8.230 nan 0.000 0.423 50 V N 3.558 123.584 119.914 0.187 0.000 2.435 50 V HA 0.627 4.741 4.120 -0.010 0.000 0.290 50 V C -0.138 176.059 176.094 0.172 0.000 1.030 50 V CA -0.580 61.844 62.300 0.207 0.000 0.881 50 V CB 1.226 33.164 31.823 0.191 0.000 0.983 50 V HN 0.685 nan 8.190 nan 0.000 0.445 51 I N 6.745 127.410 120.570 0.158 0.000 2.404 51 I HA 0.687 4.851 4.170 -0.010 0.000 0.293 51 I C -0.006 176.169 176.117 0.097 0.000 0.992 51 I CA -0.513 60.849 61.300 0.104 0.000 1.149 51 I CB 1.817 39.858 38.000 0.069 0.000 1.315 51 I HN 0.883 nan 8.210 nan 0.000 0.446 52 M N 4.173 123.816 119.600 0.073 0.000 2.520 52 M HA 0.676 5.150 4.480 -0.010 0.000 0.280 52 M C -0.486 175.836 176.300 0.036 0.000 1.232 52 M CA -0.689 54.645 55.300 0.056 0.000 0.892 52 M CB 1.838 34.508 32.600 0.117 0.000 1.728 52 M HN 0.491 nan 8.290 nan 0.000 0.475 53 G N 1.208 110.017 108.800 0.016 0.000 2.667 53 G HA2 0.180 4.134 3.960 -0.010 0.000 0.250 53 G HA3 0.180 4.134 3.960 -0.010 0.000 0.250 53 G C 0.226 175.181 174.900 0.091 0.000 1.212 53 G CA -0.297 44.823 45.100 0.033 0.000 0.874 53 G HN 1.037 nan 8.290 nan 0.000 0.561 54 K N -0.088 120.378 120.400 0.110 0.000 2.057 54 K HA -0.104 4.210 4.320 -0.010 0.000 0.207 54 K C 2.289 179.089 176.600 0.332 0.000 1.049 54 K CA 1.565 57.978 56.287 0.210 0.000 0.931 54 K CB -0.154 32.466 32.500 0.200 0.000 0.714 54 K HN 0.489 nan 8.250 nan 0.000 0.440 55 K N -0.139 120.391 120.400 0.218 0.000 2.097 55 K HA -0.104 4.210 4.320 -0.010 0.000 0.206 55 K C 1.832 178.529 176.600 0.161 0.000 1.049 55 K CA 1.797 58.203 56.287 0.199 0.000 0.933 55 K CB -0.025 32.537 32.500 0.102 0.000 0.717 55 K HN 0.157 nan 8.250 nan 0.000 0.442 56 T N 0.893 115.513 114.554 0.110 0.000 2.708 56 T HA -0.206 4.138 4.350 -0.010 0.000 0.266 56 T C 1.197 175.928 174.700 0.052 0.000 1.037 56 T CA 1.355 63.489 62.100 0.057 0.000 1.146 56 T CB -0.391 68.497 68.868 0.034 0.000 0.865 56 T HN 0.486 nan 8.240 nan 0.000 0.435 57 W N 1.315 122.554 121.300 -0.102 0.000 2.317 57 W HA -0.213 4.450 4.660 0.005 0.000 0.318 57 W C 1.513 177.856 176.519 -0.294 0.000 1.227 57 W CA 1.179 58.376 57.345 -0.246 0.000 1.269 57 W CB -0.747 28.477 29.460 -0.394 0.000 1.155 57 W HN 0.300 nan 8.180 nan 0.000 0.484 58 F N 1.644 121.604 119.950 0.017 0.000 2.604 58 F HA -0.170 4.350 4.527 -0.012 0.000 0.298 58 F C 2.837 178.540 175.800 -0.162 0.000 1.131 58 F CA 1.539 59.478 58.000 -0.102 0.000 1.457 58 F CB -0.575 38.456 39.000 0.051 0.000 1.095 58 F HN -0.114 nan 8.300 nan 0.000 0.574 59 S N -0.009 115.678 115.700 -0.021 0.000 2.489 59 S HA 0.023 4.487 4.470 -0.010 0.000 0.228 59 S C 0.656 175.142 174.600 -0.190 0.000 0.995 59 S CA 0.047 58.195 58.200 -0.087 0.000 0.934 59 S CB -0.781 62.373 63.200 -0.076 0.000 0.771 59 S HN 0.217 nan 8.310 nan 0.000 0.522 60 I N 3.077 123.467 120.570 -0.300 0.000 2.441 60 I HA 0.305 4.470 4.170 -0.010 0.000 0.287 60 I C -2.403 173.503 176.117 -0.351 0.000 1.049 60 I CA -2.619 58.459 61.300 -0.369 0.000 1.381 60 I CB 0.668 38.382 38.000 -0.477 0.000 1.409 60 I HN -0.005 nan 8.210 nan 0.000 0.523 61 P HA -0.054 nan 4.420 nan 0.000 0.265 61 P C 0.608 177.757 177.300 -0.250 0.000 1.187 61 P CA 0.125 63.092 63.100 -0.223 0.000 0.766 61 P CB 0.573 32.158 31.700 -0.193 0.000 0.820 62 E N 2.854 122.937 120.200 -0.195 0.000 2.130 62 E HA -0.291 4.053 4.350 -0.010 0.000 0.196 62 E C 1.453 177.957 176.600 -0.160 0.000 0.998 62 E CA 1.633 57.923 56.400 -0.183 0.000 0.806 62 E CB 0.030 29.674 29.700 -0.094 0.000 0.738 62 E HN 0.432 nan 8.360 nan 0.000 0.459 63 K N -0.025 120.297 120.400 -0.131 0.000 2.362 63 K HA -0.058 4.256 4.320 -0.010 0.000 0.200 63 K C 1.184 177.711 176.600 -0.122 0.000 1.046 63 K CA 1.373 57.597 56.287 -0.104 0.000 0.952 63 K CB 0.107 32.559 32.500 -0.081 0.000 0.753 63 K HN 0.014 nan 8.250 nan 0.000 0.466 64 N N 0.428 119.023 118.700 -0.175 0.000 2.205 64 N HA 0.067 4.802 4.740 -0.010 0.000 0.201 64 N C -0.536 174.841 175.510 -0.223 0.000 1.128 64 N CA -0.000 52.940 53.050 -0.183 0.000 0.867 64 N CB 0.561 38.916 38.487 -0.220 0.000 0.996 64 N HN 0.138 nan 8.380 nan 0.000 0.503 65 R N 1.749 122.081 120.500 -0.281 0.000 2.393 65 R HA 0.351 4.685 4.340 -0.010 0.000 0.310 65 R C -2.201 174.012 176.300 -0.146 0.000 0.968 65 R CA -1.402 54.464 56.100 -0.390 0.000 0.867 65 R CB 1.500 31.354 30.300 -0.743 0.000 1.124 65 R HN 0.006 nan 8.270 nan 0.000 0.450 66 P HA 0.035 nan 4.420 nan 0.000 0.274 66 P C -0.509 176.795 177.300 0.008 0.000 1.237 66 P CA -0.295 62.842 63.100 0.062 0.000 0.793 66 P CB 0.723 32.459 31.700 0.060 0.000 0.977 67 L N 1.562 122.810 121.223 0.042 0.000 2.615 67 L HA 0.011 4.346 4.340 -0.010 0.000 0.271 67 L C 1.485 178.392 176.870 0.062 0.000 1.183 67 L CA -0.031 54.832 54.840 0.039 0.000 0.933 67 L CB -0.561 41.546 42.059 0.081 0.000 1.199 67 L HN 0.410 nan 8.230 nan 0.000 0.487 68 K N 2.374 122.792 120.400 0.029 0.000 2.382 68 K HA 0.295 4.609 4.320 -0.010 0.000 0.275 68 K C 0.973 177.590 176.600 0.028 0.000 1.009 68 K CA 0.109 56.418 56.287 0.038 0.000 0.970 68 K CB 0.451 32.959 32.500 0.013 0.000 0.934 68 K HN 0.746 nan 8.250 nan 0.000 0.479 69 G N 1.666 110.491 108.800 0.042 0.000 2.168 69 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.263 69 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.263 69 G C -0.282 174.633 174.900 0.024 0.000 0.977 69 G CA 0.488 45.599 45.100 0.019 0.000 0.659 69 G HN 0.677 nan 8.290 nan 0.000 0.533 70 R N -0.991 119.548 120.500 0.065 0.000 2.744 70 R HA 0.677 5.011 4.340 -0.010 0.000 0.279 70 R C 0.071 176.477 176.300 0.177 0.000 0.977 70 R CA -1.025 55.127 56.100 0.087 0.000 0.906 70 R CB 1.521 31.855 30.300 0.057 0.000 1.197 70 R HN 0.177 nan 8.270 nan 0.000 0.463 71 I N 1.916 122.592 120.570 0.176 0.000 2.416 71 I HA 0.112 4.277 4.170 -0.010 0.000 0.288 71 I C -0.030 176.315 176.117 0.380 0.000 1.051 71 I CA 0.089 61.563 61.300 0.290 0.000 1.375 71 I CB 0.585 38.700 38.000 0.191 0.000 1.407 71 I HN 0.356 nan 8.210 nan 0.000 0.516 72 N N 7.788 126.832 118.700 0.573 0.000 2.444 72 N HA 0.439 5.173 4.740 -0.010 0.000 0.262 72 N C -1.173 174.436 175.510 0.165 0.000 0.974 72 N CA -0.520 52.684 53.050 0.257 0.000 0.933 72 N CB 2.396 40.957 38.487 0.124 0.000 1.137 72 N HN 0.416 nan 8.380 nan 0.000 0.498 73 L N 3.213 124.516 121.223 0.133 0.000 2.333 73 L HA 0.532 4.867 4.340 -0.010 0.000 0.280 73 L C -1.108 175.754 176.870 -0.014 0.000 1.004 73 L CA -0.714 54.179 54.840 0.087 0.000 0.820 73 L CB 1.554 43.678 42.059 0.108 0.000 1.247 73 L HN 0.125 nan 8.230 nan 0.000 0.416 74 V N 5.769 125.615 119.914 -0.113 0.000 2.513 74 V HA 0.407 4.522 4.120 -0.010 0.000 0.299 74 V C -0.000 176.051 176.094 -0.071 0.000 1.035 74 V CA -0.593 61.621 62.300 -0.143 0.000 0.889 74 V CB 1.743 33.342 31.823 -0.374 0.000 0.988 74 V HN 0.594 nan 8.190 nan 0.000 0.440 75 L N 3.934 125.139 121.223 -0.032 0.000 2.275 75 L HA 0.734 5.069 4.340 -0.010 0.000 0.288 75 L C 0.119 176.986 176.870 -0.006 0.000 1.046 75 L CA 0.227 55.058 54.840 -0.015 0.000 0.805 75 L CB 1.491 43.546 42.059 -0.007 0.000 1.193 75 L HN 0.750 nan 8.230 nan 0.000 0.426 76 S N 2.176 117.873 115.700 -0.006 0.000 2.556 76 S HA 0.409 4.874 4.470 -0.010 0.000 0.280 76 S C 0.007 174.609 174.600 0.003 0.000 1.141 76 S CA -0.718 57.487 58.200 0.007 0.000 0.883 76 S CB 1.578 64.787 63.200 0.015 0.000 1.103 76 S HN 0.717 nan 8.310 nan 0.000 0.453 77 R N 1.624 122.128 120.500 0.007 0.000 2.265 77 R HA 0.256 4.590 4.340 -0.010 0.000 0.194 77 R C 1.413 177.716 176.300 0.005 0.000 0.931 77 R CA 0.296 56.398 56.100 0.004 0.000 1.032 77 R CB 0.197 30.500 30.300 0.004 0.000 0.980 77 R HN 0.654 nan 8.270 nan 0.000 0.497 78 E N 0.788 120.994 120.200 0.009 0.000 2.086 78 E HA 0.024 4.368 4.350 -0.010 0.000 0.190 78 E C 0.203 176.808 176.600 0.008 0.000 0.975 78 E CA 0.339 56.744 56.400 0.008 0.000 0.813 78 E CB 0.192 29.899 29.700 0.011 0.000 0.768 78 E HN 0.161 nan 8.360 nan 0.000 0.457 79 L N 1.900 123.130 121.223 0.012 0.000 2.456 79 L HA 0.021 4.356 4.340 -0.010 0.000 0.272 79 L C 1.354 178.222 176.870 -0.003 0.000 1.189 79 L CA -0.037 54.808 54.840 0.008 0.000 0.846 79 L CB 0.384 42.449 42.059 0.009 0.000 1.111 79 L HN -0.044 nan 8.230 nan 0.000 0.475 80 K N 1.750 122.147 120.400 -0.006 0.000 2.354 80 K HA 0.124 4.438 4.320 -0.010 0.000 0.194 80 K C 0.071 176.660 176.600 -0.017 0.000 1.038 80 K CA 0.378 56.660 56.287 -0.009 0.000 1.052 80 K CB 0.548 33.044 32.500 -0.006 0.000 0.861 80 K HN 0.766 nan 8.250 nan 0.000 0.535 81 E N 0.123 120.306 120.200 -0.028 0.000 2.430 81 E HA 0.381 4.725 4.350 -0.010 0.000 0.279 81 E C -3.064 173.487 176.600 -0.082 0.000 1.003 81 E CA -2.387 53.985 56.400 -0.047 0.000 0.801 81 E CB 1.323 30.998 29.700 -0.043 0.000 1.313 81 E HN -0.312 nan 8.360 nan 0.000 0.459 82 P HA 0.144 nan 4.420 nan 0.000 0.266 82 P C -2.406 174.758 177.300 -0.227 0.000 1.195 82 P CA -0.633 62.334 63.100 -0.221 0.000 0.768 82 P CB -0.319 31.228 31.700 -0.255 0.000 0.838 83 P HA -0.008 nan 4.420 nan 0.000 0.269 83 P C -0.281 176.931 177.300 -0.147 0.000 1.217 83 P CA -0.131 62.843 63.100 -0.210 0.000 0.783 83 P CB 0.211 31.639 31.700 -0.454 0.000 0.898 84 Q N 1.044 120.869 119.800 0.042 0.000 2.320 84 Q HA 0.095 4.430 4.340 -0.010 0.000 0.311 84 Q C 1.087 177.170 176.000 0.138 0.000 1.083 84 Q CA 1.337 57.184 55.803 0.073 0.000 1.001 84 Q CB -0.800 28.010 28.738 0.119 0.000 1.074 84 Q HN 0.816 nan 8.270 nan 0.000 0.379 85 G N 2.160 110.995 108.800 0.057 0.000 2.268 85 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.240 85 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.240 85 G C 0.168 175.032 174.900 -0.061 0.000 1.010 85 G CA 0.034 45.192 45.100 0.097 0.000 0.618 85 G HN 1.051 nan 8.290 nan 0.000 0.516 86 A N -0.171 122.443 122.820 -0.344 0.000 2.304 86 A HA 0.700 5.015 4.320 -0.010 0.000 0.271 86 A C 1.047 178.313 177.584 -0.530 0.000 1.091 86 A CA 0.595 52.187 52.037 -0.741 0.000 0.812 86 A CB 0.287 18.552 19.000 -1.225 0.000 1.056 86 A HN 0.402 nan 8.150 nan 0.000 0.489 87 H N -0.209 118.713 119.070 -0.247 0.000 2.506 87 H HA 0.288 4.838 4.556 -0.010 0.000 0.289 87 H C -0.639 174.279 175.328 -0.683 0.000 1.009 87 H CA 0.723 56.547 56.048 -0.374 0.000 1.303 87 H CB 0.203 29.847 29.762 -0.197 0.000 1.453 87 H HN 0.551 nan 8.280 nan 0.000 0.526 88 F N 0.065 119.995 119.950 -0.033 0.000 2.613 88 F HA 0.421 4.942 4.527 -0.010 0.000 0.314 88 F C -0.800 174.928 175.800 -0.121 0.000 1.075 88 F CA -1.171 56.797 58.000 -0.053 0.000 0.945 88 F CB 2.477 41.470 39.000 -0.012 0.000 1.310 88 F HN -0.208 nan 8.300 nan 0.000 0.467 89 L N 1.339 122.625 121.223 0.106 0.000 2.410 89 L HA 0.831 5.165 4.340 -0.010 0.000 0.270 89 L C -1.110 175.784 176.870 0.040 0.000 0.983 89 L CA 0.018 54.864 54.840 0.009 0.000 0.822 89 L CB 1.971 44.005 42.059 -0.042 0.000 1.285 89 L HN 0.513 nan 8.230 nan 0.000 0.409 90 S N 2.401 118.108 115.700 0.012 0.000 2.599 90 S HA 0.553 5.018 4.470 -0.010 0.000 0.287 90 S C 0.135 174.732 174.600 -0.005 0.000 1.105 90 S CA -0.631 57.572 58.200 0.005 0.000 0.899 90 S CB 1.963 65.160 63.200 -0.005 0.000 1.100 90 S HN 0.753 nan 8.310 nan 0.000 0.482 91 R N 0.033 120.530 120.500 -0.006 0.000 2.334 91 R HA 0.383 4.717 4.340 -0.010 0.000 0.216 91 R C 0.186 176.480 176.300 -0.009 0.000 0.905 91 R CA 0.087 56.183 56.100 -0.006 0.000 1.064 91 R CB -0.083 30.215 30.300 -0.003 0.000 1.046 91 R HN 0.492 nan 8.270 nan 0.000 0.508 92 S N -1.682 114.009 115.700 -0.016 0.000 2.595 92 S HA 0.181 4.645 4.470 -0.010 0.000 0.270 92 S C 0.042 174.622 174.600 -0.034 0.000 1.145 92 S CA -0.921 57.265 58.200 -0.023 0.000 0.825 92 S CB 0.762 63.947 63.200 -0.025 0.000 1.107 92 S HN 0.024 nan 8.310 nan 0.000 0.461 93 L N 1.304 122.500 121.223 -0.044 0.000 2.046 93 L HA 0.053 4.388 4.340 -0.010 0.000 0.208 93 L C 1.795 178.613 176.870 -0.088 0.000 1.077 93 L CA 2.254 57.058 54.840 -0.060 0.000 0.747 93 L CB -1.064 40.955 42.059 -0.068 0.000 0.896 93 L HN 0.847 nan 8.230 nan 0.000 0.432 94 D N -0.198 120.139 120.400 -0.104 0.000 2.123 94 D HA -0.193 4.441 4.640 -0.010 0.000 0.196 94 D C 1.797 178.057 176.300 -0.066 0.000 0.992 94 D CA 1.500 55.435 54.000 -0.108 0.000 0.833 94 D CB -0.206 40.540 40.800 -0.090 0.000 0.954 94 D HN 0.408 nan 8.370 nan 0.000 0.455 95 D N 0.214 120.585 120.400 -0.048 0.000 2.117 95 D HA -0.083 4.551 4.640 -0.010 0.000 0.197 95 D C 2.016 178.289 176.300 -0.044 0.000 0.987 95 D CA 1.308 55.286 54.000 -0.036 0.000 0.829 95 D CB -0.356 40.429 40.800 -0.024 0.000 0.961 95 D HN 0.148 nan 8.370 nan 0.000 0.460 96 A N 0.631 123.423 122.820 -0.047 0.000 1.877 96 A HA -0.133 4.182 4.320 -0.010 0.000 0.216 96 A C 2.375 179.918 177.584 -0.067 0.000 1.186 96 A CA 1.027 53.031 52.037 -0.055 0.000 0.620 96 A CB -0.810 18.167 19.000 -0.039 0.000 0.822 96 A HN 0.225 nan 8.150 nan 0.000 0.443 97 L N -0.864 120.324 121.223 -0.059 0.000 2.093 97 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 97 L C 2.529 179.373 176.870 -0.045 0.000 1.085 97 L CA 1.548 56.359 54.840 -0.049 0.000 0.755 97 L CB -0.479 41.553 42.059 -0.046 0.000 0.904 97 L HN 0.353 nan 8.230 nan 0.000 0.435 98 K N 0.168 120.541 120.400 -0.044 0.000 2.097 98 K HA -0.143 4.171 4.320 -0.010 0.000 0.205 98 K C 2.137 178.706 176.600 -0.052 0.000 1.050 98 K CA 1.004 57.269 56.287 -0.037 0.000 0.938 98 K CB -0.146 32.337 32.500 -0.029 0.000 0.718 98 K HN 0.264 nan 8.250 nan 0.000 0.442 99 L N 1.192 122.371 121.223 -0.073 0.000 2.083 99 L HA -0.172 4.162 4.340 -0.010 0.000 0.209 99 L C 1.707 178.491 176.870 -0.143 0.000 1.083 99 L CA 1.394 56.168 54.840 -0.109 0.000 0.752 99 L CB -0.421 41.551 42.059 -0.145 0.000 0.899 99 L HN 0.253 nan 8.230 nan 0.000 0.433 100 T N -0.960 113.516 114.554 -0.131 0.000 3.051 100 T HA -0.098 4.246 4.350 -0.010 0.000 0.269 100 T C 1.461 176.112 174.700 -0.081 0.000 1.127 100 T CA 0.729 62.755 62.100 -0.124 0.000 1.107 100 T CB -0.079 68.734 68.868 -0.092 0.000 0.898 100 T HN 0.365 nan 8.240 nan 0.000 0.517 101 E N 0.785 120.948 120.200 -0.062 0.000 2.385 101 E HA 0.084 4.429 4.350 -0.010 0.000 0.194 101 E C 0.730 177.307 176.600 -0.038 0.000 1.013 101 E CA 0.234 56.609 56.400 -0.040 0.000 0.866 101 E CB 0.080 29.764 29.700 -0.026 0.000 0.832 101 E HN 0.504 nan 8.360 nan 0.000 0.500 102 Q N 1.397 121.167 119.800 -0.050 0.000 2.421 102 Q HA 0.042 4.376 4.340 -0.010 0.000 0.255 102 Q C -1.468 174.513 176.000 -0.033 0.000 1.013 102 Q CA -1.481 54.299 55.803 -0.038 0.000 0.895 102 Q CB 0.106 28.820 28.738 -0.040 0.000 1.271 102 Q HN -0.034 nan 8.270 nan 0.000 0.460 103 P HA -0.230 nan 4.420 nan 0.000 0.218 103 P C 0.757 178.054 177.300 -0.004 0.000 1.146 103 P CA 1.580 64.675 63.100 -0.008 0.000 0.813 103 P CB 0.181 31.881 31.700 -0.000 0.000 0.778 104 E N -0.270 119.931 120.200 0.000 0.000 2.268 104 E HA -0.082 4.263 4.350 -0.010 0.000 0.195 104 E C 1.778 178.377 176.600 -0.002 0.000 0.995 104 E CA 0.817 57.231 56.400 0.024 0.000 0.836 104 E CB -0.553 29.191 29.700 0.073 0.000 0.763 104 E HN 0.299 nan 8.360 nan 0.000 0.491 105 L N -0.507 120.681 121.223 -0.059 0.000 2.948 105 L HA 0.332 4.666 4.340 -0.010 0.000 0.259 105 L C 2.302 179.134 176.870 -0.063 0.000 1.136 105 L CA 0.404 55.188 54.840 -0.094 0.000 0.959 105 L CB 0.253 42.178 42.059 -0.224 0.000 1.370 105 L HN 0.116 nan 8.230 nan 0.000 0.552 106 A N 1.906 124.697 122.820 -0.048 0.000 1.948 106 A HA -0.241 4.073 4.320 -0.010 0.000 0.220 106 A C 1.695 179.266 177.584 -0.022 0.000 1.177 106 A CA 2.448 54.464 52.037 -0.034 0.000 0.636 106 A CB -0.574 18.411 19.000 -0.025 0.000 0.815 106 A HN 0.664 nan 8.150 nan 0.000 0.449 107 N N -1.566 117.124 118.700 -0.016 0.000 2.236 107 N HA 0.089 4.823 4.740 -0.010 0.000 0.196 107 N C 0.834 176.340 175.510 -0.006 0.000 1.114 107 N CA 0.558 53.603 53.050 -0.009 0.000 0.859 107 N CB 0.115 38.599 38.487 -0.005 0.000 0.982 107 N HN 0.515 nan 8.380 nan 0.000 0.493 108 K N -0.256 120.138 120.400 -0.010 0.000 2.365 108 K HA 0.249 4.563 4.320 -0.010 0.000 0.195 108 K C -0.302 176.296 176.600 -0.002 0.000 1.079 108 K CA 0.170 56.455 56.287 -0.004 0.000 0.979 108 K CB 1.124 33.624 32.500 -0.000 0.000 0.929 108 K HN -0.047 nan 8.250 nan 0.000 0.523 109 V N 2.213 122.120 119.914 -0.011 0.000 2.394 109 V HA 0.039 4.153 4.120 -0.010 0.000 0.282 109 V C 0.223 176.320 176.094 0.005 0.000 1.031 109 V CA -0.295 62.003 62.300 -0.003 0.000 0.881 109 V CB 1.456 33.264 31.823 -0.025 0.000 0.982 109 V HN 0.124 nan 8.190 nan 0.000 0.451 110 D N 3.934 124.347 120.400 0.022 0.000 2.373 110 D HA 0.206 4.840 4.640 -0.010 0.000 0.265 110 D C 0.745 177.056 176.300 0.019 0.000 1.316 110 D CA 0.454 54.469 54.000 0.025 0.000 1.005 110 D CB 0.220 41.043 40.800 0.039 0.000 0.936 110 D HN 0.411 nan 8.370 nan 0.000 0.299 111 M N 0.836 120.461 119.600 0.041 0.000 2.250 111 M HA 0.239 4.714 4.480 -0.010 0.000 0.344 111 M C -0.329 175.949 176.300 -0.037 0.000 1.150 111 M CA -0.676 54.603 55.300 -0.035 0.000 1.147 111 M CB 2.006 34.581 32.600 -0.041 0.000 1.498 111 M HN 0.092 nan 8.290 nan 0.000 0.461 112 V N 2.692 122.510 119.914 -0.160 0.000 2.459 112 V HA 0.518 4.633 4.120 -0.010 0.000 0.295 112 V C -2.114 173.834 176.094 -0.243 0.000 1.029 112 V CA -0.377 61.871 62.300 -0.085 0.000 0.874 112 V CB 1.169 32.981 31.823 -0.019 0.000 0.985 112 V HN 0.858 nan 8.190 nan 0.000 0.438 113 W N 5.862 127.179 121.300 0.027 0.000 2.362 113 W HA 0.652 5.310 4.660 -0.003 0.000 0.316 113 W C -0.226 176.349 176.519 0.094 0.000 1.024 113 W CA -0.609 56.761 57.345 0.042 0.000 1.270 113 W CB 1.608 31.043 29.460 -0.042 0.000 1.273 113 W HN 0.467 nan 8.180 nan 0.000 0.424 114 I N 4.647 125.413 120.570 0.326 0.000 2.352 114 I HA 0.066 4.231 4.170 -0.010 0.000 0.290 114 I C 1.065 177.408 176.117 0.377 0.000 1.036 114 I CA -0.305 61.156 61.300 0.269 0.000 1.336 114 I CB 0.794 38.928 38.000 0.224 0.000 1.407 114 I HN 0.414 nan 8.210 nan 0.000 0.497 115 V N 2.834 122.898 119.914 0.250 0.000 3.276 115 V HA 0.732 4.846 4.120 -0.010 0.000 0.319 115 V C 0.493 176.615 176.094 0.046 0.000 1.427 115 V CA 0.265 62.759 62.300 0.324 0.000 1.102 115 V CB -0.471 31.606 31.823 0.424 0.000 1.020 115 V HN 1.023 nan 8.190 nan 0.000 0.456 116 G N -0.943 107.599 108.800 -0.431 0.000 2.371 116 G HA2 0.408 4.362 3.960 -0.010 0.000 0.663 116 G HA3 0.408 4.362 3.960 -0.010 0.000 0.663 116 G C -0.067 174.633 174.900 -0.332 0.000 1.311 116 G CA -0.145 44.509 45.100 -0.744 0.000 0.985 116 G HN 1.038 nan 8.290 nan 0.000 0.566 117 G N -1.082 107.590 108.800 -0.212 0.000 2.773 117 G HA2 0.572 4.526 3.960 -0.010 0.000 0.186 117 G HA3 0.572 4.526 3.960 -0.010 0.000 0.186 117 G C 1.578 176.420 174.900 -0.097 0.000 1.411 117 G CA 1.205 46.217 45.100 -0.147 0.000 1.054 117 G HN 1.470 nan 8.290 nan 0.000 0.579 118 S N 0.250 116.025 115.700 0.125 0.000 2.365 118 S HA -0.213 4.251 4.470 -0.010 0.000 0.225 118 S C 2.758 177.425 174.600 0.113 0.000 1.039 118 S CA 2.219 60.546 58.200 0.213 0.000 1.033 118 S CB -0.539 62.767 63.200 0.176 0.000 0.887 118 S HN 0.738 nan 8.310 nan 0.000 0.447 119 S N 1.488 117.220 115.700 0.054 0.000 2.402 119 S HA -0.035 4.429 4.470 -0.010 0.000 0.229 119 S C 1.901 176.512 174.600 0.019 0.000 1.021 119 S CA 1.048 59.269 58.200 0.034 0.000 0.974 119 S CB -0.771 62.444 63.200 0.025 0.000 0.800 119 S HN 0.319 nan 8.310 nan 0.000 0.484 120 V N 0.821 120.722 119.914 -0.021 0.000 2.307 120 V HA -0.154 3.961 4.120 -0.010 0.000 0.245 120 V C 2.264 178.372 176.094 0.024 0.000 1.045 120 V CA 1.736 64.011 62.300 -0.041 0.000 1.024 120 V CB -1.273 30.480 31.823 -0.116 0.000 0.651 120 V HN 0.502 nan 8.190 nan 0.000 0.449 121 Y N 0.551 120.879 120.300 0.046 0.000 2.128 121 Y HA -0.299 4.244 4.550 -0.011 0.000 0.284 121 Y C 2.744 178.598 175.900 -0.077 0.000 1.154 121 Y CA 2.000 60.105 58.100 0.008 0.000 1.149 121 Y CB -0.190 38.245 38.460 -0.042 0.000 0.976 121 Y HN 0.143 nan 8.280 nan 0.000 0.505 122 K N 0.560 121.003 120.400 0.073 0.000 2.026 122 K HA -0.274 4.040 4.320 -0.010 0.000 0.208 122 K C 1.983 178.608 176.600 0.042 0.000 1.048 122 K CA 1.915 58.203 56.287 0.002 0.000 0.929 122 K CB -0.115 32.383 32.500 -0.004 0.000 0.713 122 K HN 0.172 nan 8.250 nan 0.000 0.439 123 E N 0.256 120.487 120.200 0.051 0.000 2.051 123 E HA -0.154 4.190 4.350 -0.010 0.000 0.192 123 E C 1.691 178.345 176.600 0.090 0.000 0.991 123 E CA 1.579 58.010 56.400 0.052 0.000 0.799 123 E CB -0.232 29.479 29.700 0.019 0.000 0.748 123 E HN 0.404 nan 8.360 nan 0.000 0.449 124 A N 0.226 123.109 122.820 0.104 0.000 1.908 124 A HA -0.211 4.103 4.320 -0.010 0.000 0.218 124 A C 2.250 179.957 177.584 0.204 0.000 1.181 124 A CA 1.999 54.130 52.037 0.157 0.000 0.627 124 A CB -0.593 18.511 19.000 0.172 0.000 0.818 124 A HN 0.360 nan 8.150 nan 0.000 0.445 125 M N -0.352 119.349 119.600 0.170 0.000 2.374 125 M HA -0.053 4.421 4.480 -0.010 0.000 0.264 125 M C 0.819 177.252 176.300 0.222 0.000 1.067 125 M CA 0.838 56.265 55.300 0.211 0.000 1.103 125 M CB -0.112 32.520 32.600 0.053 0.000 1.402 125 M HN 0.360 nan 8.290 nan 0.000 0.444 126 N N -1.094 117.697 118.700 0.153 0.000 2.205 126 N HA 0.013 4.747 4.740 -0.010 0.000 0.201 126 N C -0.189 175.398 175.510 0.128 0.000 1.128 126 N CA 0.109 53.228 53.050 0.115 0.000 0.867 126 N CB 0.244 38.779 38.487 0.080 0.000 0.996 126 N HN 0.428 nan 8.380 nan 0.000 0.503 127 H N 2.894 121.993 119.070 0.049 0.000 2.620 127 H HA 0.187 4.738 4.556 -0.010 0.000 0.313 127 H C -2.292 173.051 175.328 0.023 0.000 1.075 127 H CA -1.396 54.673 56.048 0.034 0.000 1.397 127 H CB 1.249 31.035 29.762 0.040 0.000 1.446 127 H HN -0.067 nan 8.280 nan 0.000 0.493 128 P HA 0.155 nan 4.420 nan 0.000 0.266 128 P C 0.202 177.229 177.300 -0.455 0.000 1.195 128 P CA 0.511 63.419 63.100 -0.321 0.000 0.768 128 P CB 0.958 32.529 31.700 -0.214 0.000 0.838 129 G N 0.903 109.569 108.800 -0.223 0.000 2.346 129 G HA2 -0.005 3.949 3.960 -0.010 0.000 0.294 129 G HA3 -0.005 3.949 3.960 -0.010 0.000 0.294 129 G C -1.759 173.124 174.900 -0.028 0.000 1.294 129 G CA -0.850 44.176 45.100 -0.123 0.000 0.962 129 G HN 0.725 nan 8.290 nan 0.000 0.508 130 H N -0.515 118.525 119.070 -0.050 0.000 2.668 130 H HA 0.732 5.283 4.556 -0.010 0.000 0.303 130 H C -0.349 174.990 175.328 0.018 0.000 1.074 130 H CA 0.050 56.086 56.048 -0.019 0.000 1.406 130 H CB 1.126 30.883 29.762 -0.008 0.000 1.442 130 H HN 0.752 nan 8.280 nan 0.000 0.482 131 L N 4.532 125.563 121.223 -0.319 0.000 2.482 131 L HA 0.449 4.783 4.340 -0.010 0.000 0.263 131 L C -1.558 175.258 176.870 -0.090 0.000 0.957 131 L CA -0.572 54.212 54.840 -0.093 0.000 0.836 131 L CB 1.816 43.930 42.059 0.093 0.000 1.324 131 L HN 0.603 nan 8.230 nan 0.000 0.406 132 K N 4.079 124.469 120.400 -0.016 0.000 2.203 132 K HA 0.716 5.031 4.320 -0.010 0.000 0.251 132 K C -1.610 175.053 176.600 0.104 0.000 0.944 132 K CA -0.917 55.372 56.287 0.004 0.000 0.829 132 K CB 1.939 34.397 32.500 -0.071 0.000 1.125 132 K HN 0.297 nan 8.250 nan 0.000 0.430 133 L N 2.947 124.203 121.223 0.055 0.000 2.325 133 L HA 0.414 4.748 4.340 -0.010 0.000 0.281 133 L C -1.027 175.884 176.870 0.068 0.000 1.004 133 L CA -0.342 54.572 54.840 0.123 0.000 0.823 133 L CB 0.608 42.658 42.059 -0.015 0.000 1.236 133 L HN 0.485 nan 8.230 nan 0.000 0.415 134 F N 3.616 123.695 119.950 0.215 0.000 2.334 134 F HA 0.486 5.008 4.527 -0.008 0.000 0.367 134 F C 0.223 176.162 175.800 0.232 0.000 1.115 134 F CA -0.639 57.521 58.000 0.265 0.000 1.116 134 F CB 1.231 40.457 39.000 0.376 0.000 1.230 134 F HN 0.037 nan 8.300 nan 0.000 0.484 135 V N 2.833 122.924 119.914 0.295 0.000 2.409 135 V HA 0.360 4.474 4.120 -0.010 0.000 0.291 135 V C -0.077 176.122 176.094 0.175 0.000 1.020 135 V CA -0.712 61.664 62.300 0.128 0.000 0.848 135 V CB 1.822 33.677 31.823 0.053 0.000 0.990 135 V HN 0.645 nan 8.190 nan 0.000 0.430 136 T N 5.834 120.463 114.554 0.125 0.000 2.733 136 T HA 0.360 4.704 4.350 -0.010 0.000 0.294 136 T C 0.174 174.816 174.700 -0.098 0.000 0.956 136 T CA -0.589 61.544 62.100 0.055 0.000 0.987 136 T CB 0.312 69.208 68.868 0.046 0.000 0.920 136 T HN 0.376 nan 8.240 nan 0.000 0.470 137 R N 3.574 124.017 120.500 -0.095 0.000 2.220 137 R HA 0.259 4.594 4.340 -0.010 0.000 0.340 137 R C -0.117 176.083 176.300 -0.166 0.000 1.076 137 R CA -0.563 55.469 56.100 -0.113 0.000 0.920 137 R CB 0.201 30.467 30.300 -0.056 0.000 1.062 137 R HN 0.533 nan 8.270 nan 0.000 0.469 138 I N 5.088 125.489 120.570 -0.282 0.000 2.379 138 I HA 0.083 4.247 4.170 -0.010 0.000 0.290 138 I C 1.157 177.194 176.117 -0.133 0.000 1.063 138 I CA -0.154 60.943 61.300 -0.338 0.000 1.351 138 I CB 0.526 38.038 38.000 -0.815 0.000 1.410 138 I HN 0.425 nan 8.210 nan 0.000 0.505 139 M N 7.128 126.685 119.600 -0.072 0.000 3.057 139 M HA 0.152 4.626 4.480 -0.010 0.000 0.246 139 M C 0.062 176.340 176.300 -0.036 0.000 1.289 139 M CA 0.136 55.407 55.300 -0.047 0.000 1.161 139 M CB -0.339 32.227 32.600 -0.058 0.000 1.302 139 M HN 0.556 nan 8.290 nan 0.000 0.483 140 Q N -2.420 117.367 119.800 -0.022 0.000 2.648 140 Q HA 0.477 4.812 4.340 -0.010 0.000 0.300 140 Q C -1.557 174.382 176.000 -0.102 0.000 0.954 140 Q CA -1.301 54.438 55.803 -0.106 0.000 0.757 140 Q CB 1.270 29.870 28.738 -0.229 0.000 1.482 140 Q HN -0.047 nan 8.270 nan 0.000 0.437 141 D N 0.402 120.687 120.400 -0.192 0.000 2.304 141 D HA 0.492 5.126 4.640 -0.010 0.000 0.250 141 D C -1.233 174.880 176.300 -0.312 0.000 1.107 141 D CA 0.404 54.340 54.000 -0.106 0.000 0.885 141 D CB 0.543 41.305 40.800 -0.064 0.000 1.192 141 D HN 0.245 nan 8.370 nan 0.000 0.436 142 F N 0.412 120.446 119.950 0.141 0.000 2.569 142 F HA 0.139 4.663 4.527 -0.005 0.000 0.312 142 F C 0.673 176.544 175.800 0.117 0.000 1.109 142 F CA -0.998 57.091 58.000 0.148 0.000 0.919 142 F CB 1.565 40.718 39.000 0.255 0.000 1.211 142 F HN 0.146 nan 8.300 nan 0.000 0.446 143 E N 2.160 122.515 120.200 0.259 0.000 2.465 143 E HA 0.271 4.615 4.350 -0.010 0.000 0.260 143 E C -0.935 175.731 176.600 0.109 0.000 0.980 143 E CA 0.517 57.017 56.400 0.167 0.000 0.927 143 E CB 0.563 30.335 29.700 0.120 0.000 0.934 143 E HN 0.625 nan 8.360 nan 0.000 0.459 144 S N 2.678 118.415 115.700 0.062 0.000 2.588 144 S HA 0.178 4.642 4.470 -0.010 0.000 0.275 144 S C -0.724 173.788 174.600 -0.146 0.000 1.130 144 S CA -0.724 57.382 58.200 -0.157 0.000 0.855 144 S CB 1.439 64.384 63.200 -0.425 0.000 1.116 144 S HN 0.725 nan 8.310 nan 0.000 0.472 145 D N -0.501 119.761 120.400 -0.229 0.000 2.527 145 D HA 0.139 4.773 4.640 -0.010 0.000 0.224 145 D C 0.090 176.338 176.300 -0.086 0.000 1.217 145 D CA -0.025 53.944 54.000 -0.051 0.000 0.819 145 D CB 0.177 40.980 40.800 0.006 0.000 1.061 145 D HN 0.522 nan 8.370 nan 0.000 0.515 146 T N -2.292 112.020 114.554 -0.404 0.000 2.956 146 T HA 0.682 5.026 4.350 -0.010 0.000 0.312 146 T C -1.106 173.296 174.700 -0.498 0.000 1.151 146 T CA -0.768 61.208 62.100 -0.207 0.000 1.024 146 T CB 1.285 70.118 68.868 -0.058 0.000 1.140 146 T HN -0.076 nan 8.240 nan 0.000 0.473 147 F N 1.157 121.189 119.950 0.136 0.000 2.576 147 F HA 0.673 5.196 4.527 -0.006 0.000 0.313 147 F C -0.307 175.624 175.800 0.218 0.000 1.078 147 F CA -1.542 56.559 58.000 0.168 0.000 0.921 147 F CB 1.661 40.733 39.000 0.119 0.000 1.232 147 F HN 0.680 nan 8.300 nan 0.000 0.459 148 F N 4.228 124.319 119.950 0.236 0.000 2.484 148 F HA 0.428 4.950 4.527 -0.009 0.000 0.360 148 F C -2.062 173.802 175.800 0.105 0.000 1.101 148 F CA -2.435 55.635 58.000 0.115 0.000 1.251 148 F CB 0.395 39.394 39.000 -0.002 0.000 1.132 148 F HN 0.201 nan 8.300 nan 0.000 0.570 149 P HA 0.018 nan 4.420 nan 0.000 0.272 149 P C -1.061 176.072 177.300 -0.279 0.000 1.230 149 P CA -0.391 62.510 63.100 -0.331 0.000 0.788 149 P CB 0.364 31.839 31.700 -0.376 0.000 0.949 150 E N 1.199 121.326 120.200 -0.121 0.000 2.465 150 E HA 0.013 4.357 4.350 -0.010 0.000 0.260 150 E C -0.547 175.992 176.600 -0.102 0.000 0.980 150 E CA -0.029 56.333 56.400 -0.063 0.000 0.927 150 E CB 0.008 29.691 29.700 -0.028 0.000 0.934 150 E HN 0.285 nan 8.360 nan 0.000 0.459 151 I N 4.440 124.960 120.570 -0.084 0.000 2.301 151 I HA 0.029 4.193 4.170 -0.010 0.000 0.292 151 I C 0.095 176.210 176.117 -0.003 0.000 1.046 151 I CA -0.445 60.769 61.300 -0.144 0.000 1.282 151 I CB 0.807 38.617 38.000 -0.316 0.000 1.409 151 I HN 0.475 nan 8.210 nan 0.000 0.484 152 D N 7.389 127.864 120.400 0.125 0.000 2.359 152 D HA 0.096 4.730 4.640 -0.010 0.000 0.250 152 D C 0.891 177.306 176.300 0.191 0.000 1.264 152 D CA 0.071 54.156 54.000 0.142 0.000 0.911 152 D CB 0.838 41.718 40.800 0.132 0.000 1.056 152 D HN 0.460 nan 8.370 nan 0.000 0.499 153 L N 3.012 124.313 121.223 0.130 0.000 2.551 153 L HA -0.037 4.297 4.340 -0.010 0.000 0.228 153 L C 2.024 178.961 176.870 0.111 0.000 1.153 153 L CA 0.407 55.339 54.840 0.153 0.000 0.851 153 L CB -0.119 42.020 42.059 0.132 0.000 0.959 153 L HN 0.396 nan 8.230 nan 0.000 0.451 154 E N 0.805 121.049 120.200 0.072 0.000 2.150 154 E HA -0.179 4.165 4.350 -0.010 0.000 0.193 154 E C 1.776 178.381 176.600 0.009 0.000 0.985 154 E CA 1.104 57.526 56.400 0.037 0.000 0.814 154 E CB 0.112 29.825 29.700 0.022 0.000 0.752 154 E HN 0.573 nan 8.360 nan 0.000 0.466 155 K N -0.409 119.982 120.400 -0.015 0.000 2.262 155 K HA 0.071 4.385 4.320 -0.010 0.000 0.200 155 K C 0.267 176.738 176.600 -0.215 0.000 1.058 155 K CA 0.141 56.337 56.287 -0.152 0.000 0.974 155 K CB 0.285 32.624 32.500 -0.268 0.000 0.910 155 K HN 0.009 nan 8.250 nan 0.000 0.484 156 Y N 2.585 122.912 120.300 0.044 0.000 2.425 156 Y HA 0.131 4.676 4.550 -0.009 0.000 0.347 156 Y C 0.025 176.032 175.900 0.179 0.000 0.976 156 Y CA -0.581 57.576 58.100 0.095 0.000 1.190 156 Y CB 0.666 39.165 38.460 0.065 0.000 1.136 156 Y HN -0.316 nan 8.280 nan 0.000 0.517 157 K N 4.124 124.670 120.400 0.242 0.000 2.258 157 K HA 0.184 4.499 4.320 -0.010 0.000 0.284 157 K C -0.659 175.999 176.600 0.096 0.000 1.051 157 K CA -0.888 55.492 56.287 0.156 0.000 0.923 157 K CB 1.673 34.214 32.500 0.068 0.000 1.046 157 K HN 0.529 nan 8.250 nan 0.000 0.474 158 L N 5.070 126.282 121.223 -0.018 0.000 2.433 158 L HA 0.103 4.438 4.340 -0.010 0.000 0.275 158 L C -0.420 176.324 176.870 -0.210 0.000 1.128 158 L CA 0.238 54.845 54.840 -0.388 0.000 0.875 158 L CB -0.034 41.806 42.059 -0.365 0.000 1.171 158 L HN 0.439 nan 8.230 nan 0.000 0.463 159 L N 8.146 129.233 121.223 -0.225 0.000 2.380 159 L HA 0.279 4.614 4.340 -0.010 0.000 0.273 159 L C -0.950 175.885 176.870 -0.059 0.000 1.138 159 L CA -1.344 53.445 54.840 -0.085 0.000 0.832 159 L CB 0.398 42.438 42.059 -0.032 0.000 1.124 159 L HN 0.591 nan 8.230 nan 0.000 0.454 160 P HA -0.034 nan 4.420 nan 0.000 0.241 160 P C -0.404 176.908 177.300 0.020 0.000 1.191 160 P CA 0.712 63.809 63.100 -0.005 0.000 0.771 160 P CB 0.340 32.042 31.700 0.003 0.000 0.929 161 E N -2.151 118.081 120.200 0.053 0.000 2.388 161 E HA 0.423 4.768 4.350 -0.010 0.000 0.281 161 E C -1.914 174.792 176.600 0.177 0.000 1.046 161 E CA -0.966 55.485 56.400 0.085 0.000 0.825 161 E CB 0.902 30.631 29.700 0.049 0.000 1.243 161 E HN -0.146 nan 8.360 nan 0.000 0.438 162 Y N 0.750 121.076 120.300 0.044 0.000 2.442 162 Y HA 0.368 4.911 4.550 -0.010 0.000 0.330 162 Y C -2.784 173.175 175.900 0.099 0.000 1.100 162 Y CA -1.776 56.369 58.100 0.076 0.000 1.034 162 Y CB 2.276 40.792 38.460 0.094 0.000 1.285 162 Y HN 0.436 nan 8.280 nan 0.000 0.440 163 P HA 0.264 nan 4.420 nan 0.000 0.268 163 P C 0.480 177.804 177.300 0.039 0.000 1.204 163 P CA 1.662 64.676 63.100 -0.143 0.000 0.768 163 P CB 0.717 32.274 31.700 -0.239 0.000 0.842 164 G N 1.219 110.066 108.800 0.079 0.000 2.179 164 G HA2 -0.189 3.766 3.960 -0.010 0.000 0.260 164 G HA3 -0.189 3.766 3.960 -0.010 0.000 0.260 164 G C -0.093 174.916 174.900 0.182 0.000 0.977 164 G CA -0.066 45.104 45.100 0.116 0.000 0.641 164 G HN 0.545 nan 8.290 nan 0.000 0.533 165 V N 1.841 121.894 119.914 0.230 0.000 2.409 165 V HA 0.607 4.722 4.120 -0.010 0.000 0.291 165 V C 0.444 176.638 176.094 0.166 0.000 1.020 165 V CA -1.102 61.334 62.300 0.227 0.000 0.848 165 V CB 1.530 33.568 31.823 0.359 0.000 0.990 165 V HN 0.251 nan 8.190 nan 0.000 0.430 166 L N 3.762 125.072 121.223 0.146 0.000 2.453 166 L HA 0.226 4.560 4.340 -0.010 0.000 0.272 166 L C 1.411 178.408 176.870 0.212 0.000 1.182 166 L CA 0.891 55.844 54.840 0.188 0.000 0.858 166 L CB 0.798 42.995 42.059 0.231 0.000 1.120 166 L HN 0.697 nan 8.230 nan 0.000 0.474 167 S N -0.355 115.414 115.700 0.115 0.000 2.503 167 S HA 0.034 4.498 4.470 -0.010 0.000 0.215 167 S C 0.299 174.910 174.600 0.018 0.000 1.003 167 S CA -0.194 58.050 58.200 0.073 0.000 0.910 167 S CB -0.197 63.032 63.200 0.049 0.000 0.790 167 S HN 0.857 nan 8.310 nan 0.000 0.514 168 D N 0.829 121.229 120.400 -0.001 0.000 2.432 168 D HA 0.284 4.919 4.640 -0.010 0.000 0.258 168 D C -0.054 176.166 176.300 -0.134 0.000 1.146 168 D CA -0.671 53.296 54.000 -0.055 0.000 1.015 168 D CB 0.396 41.169 40.800 -0.045 0.000 1.107 168 D HN -0.136 nan 8.370 nan 0.000 0.529 169 V N 1.122 120.940 119.914 -0.160 0.000 2.572 169 V HA 0.088 4.202 4.120 -0.010 0.000 0.291 169 V C 0.499 176.392 176.094 -0.335 0.000 1.039 169 V CA -0.263 61.887 62.300 -0.251 0.000 1.055 169 V CB 0.642 32.352 31.823 -0.188 0.000 0.969 169 V HN 0.406 nan 8.190 nan 0.000 0.482 170 Q N 3.436 122.879 119.800 -0.596 0.000 2.215 170 Q HA 0.645 4.979 4.340 -0.010 0.000 0.256 170 Q C -0.468 175.111 176.000 -0.702 0.000 0.972 170 Q CA -0.518 54.827 55.803 -0.763 0.000 0.889 170 Q CB 2.502 30.372 28.738 -1.446 0.000 1.281 170 Q HN 0.846 nan 8.270 nan 0.000 0.456 171 E N 0.603 120.542 120.200 -0.436 0.000 2.291 171 E HA 0.377 4.722 4.350 -0.010 0.000 0.276 171 E C -1.660 174.912 176.600 -0.047 0.000 0.896 171 E CA -0.091 56.187 56.400 -0.203 0.000 0.774 171 E CB 1.675 31.298 29.700 -0.129 0.000 1.227 171 E HN 0.523 nan 8.360 nan 0.000 0.413 172 E N 2.825 123.072 120.200 0.078 0.000 2.292 172 E HA 0.280 4.624 4.350 -0.010 0.000 0.272 172 E C -0.999 175.640 176.600 0.064 0.000 0.881 172 E CA -0.626 55.830 56.400 0.093 0.000 0.754 172 E CB 1.223 31.022 29.700 0.165 0.000 1.201 172 E HN 0.500 nan 8.360 nan 0.000 0.425 173 K N 1.939 122.366 120.400 0.045 0.000 3.012 173 K HA -0.285 4.029 4.320 -0.010 0.000 0.259 173 K C 0.522 177.153 176.600 0.052 0.000 0.989 173 K CA 0.687 57.001 56.287 0.045 0.000 0.728 173 K CB -1.553 30.975 32.500 0.046 0.000 1.260 173 K HN 1.041 nan 8.250 nan 0.000 0.480 174 G N -0.086 108.736 108.800 0.038 0.000 2.155 174 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.257 174 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.257 174 G C 0.126 175.052 174.900 0.043 0.000 0.983 174 G CA 0.552 45.671 45.100 0.031 0.000 0.676 174 G HN 0.436 nan 8.290 nan 0.000 0.528 175 I N 0.736 121.343 120.570 0.062 0.000 2.355 175 I HA 0.324 4.489 4.170 -0.010 0.000 0.288 175 I C 0.443 176.598 176.117 0.063 0.000 0.999 175 I CA -0.750 60.600 61.300 0.082 0.000 1.163 175 I CB 1.432 39.502 38.000 0.117 0.000 1.316 175 I HN -0.064 nan 8.210 nan 0.000 0.454 176 K N 6.517 126.918 120.400 0.003 0.000 2.218 176 K HA 0.476 4.790 4.320 -0.010 0.000 0.276 176 K C -1.111 175.467 176.600 -0.037 0.000 1.022 176 K CA -0.265 55.974 56.287 -0.079 0.000 0.946 176 K CB 0.993 33.432 32.500 -0.102 0.000 1.000 176 K HN 0.519 nan 8.250 nan 0.000 0.468 177 Y N -1.077 119.066 120.300 -0.262 0.000 2.670 177 Y HA 0.527 5.072 4.550 -0.009 0.000 0.334 177 Y C -1.435 174.207 175.900 -0.430 0.000 1.185 177 Y CA -1.485 56.404 58.100 -0.353 0.000 1.053 177 Y CB 1.307 39.502 38.460 -0.442 0.000 1.298 177 Y HN 0.522 nan 8.280 nan 0.000 0.459 178 K N 0.871 121.088 120.400 -0.305 0.000 2.532 178 K HA 0.640 4.954 4.320 -0.010 0.000 0.265 178 K C -2.176 174.204 176.600 -0.368 0.000 0.948 178 K CA -0.763 55.270 56.287 -0.423 0.000 0.842 178 K CB 2.347 34.713 32.500 -0.223 0.000 1.392 178 K HN 0.621 nan 8.250 nan 0.000 0.436 179 F N 1.041 120.947 119.950 -0.073 0.000 2.404 179 F HA 0.399 4.918 4.527 -0.013 0.000 0.339 179 F C 0.146 175.929 175.800 -0.030 0.000 1.105 179 F CA -0.494 57.460 58.000 -0.076 0.000 1.087 179 F CB 1.807 40.696 39.000 -0.184 0.000 1.143 179 F HN 0.440 nan 8.300 nan 0.000 0.491 180 E N 1.407 121.724 120.200 0.195 0.000 2.340 180 E HA 0.641 4.985 4.350 -0.010 0.000 0.273 180 E C -1.569 175.000 176.600 -0.052 0.000 0.891 180 E CA -1.007 55.403 56.400 0.017 0.000 0.757 180 E CB 3.214 32.909 29.700 -0.007 0.000 1.231 180 E HN 0.251 nan 8.360 nan 0.000 0.439 181 V N 2.438 122.177 119.914 -0.292 0.000 2.531 181 V HA 0.398 4.512 4.120 -0.010 0.000 0.301 181 V C -1.331 174.460 176.094 -0.504 0.000 1.034 181 V CA -0.845 61.157 62.300 -0.498 0.000 0.865 181 V CB 0.703 32.077 31.823 -0.749 0.000 0.995 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 Y N 1.958 122.102 120.300 -0.260 0.000 2.446 182 Y HA 0.708 5.252 4.550 -0.010 0.000 0.338 182 Y C 0.192 176.059 175.900 -0.056 0.000 1.055 182 Y CA -0.769 57.283 58.100 -0.080 0.000 1.101 182 Y CB 1.998 40.452 38.460 -0.010 0.000 1.221 182 Y HN 0.668 nan 8.280 nan 0.000 0.460 183 E N 2.597 122.905 120.200 0.180 0.000 2.290 183 E HA 0.418 4.763 4.350 -0.010 0.000 0.274 183 E C -1.670 174.936 176.600 0.010 0.000 0.889 183 E CA -0.981 55.449 56.400 0.049 0.000 0.760 183 E CB 1.501 31.187 29.700 -0.023 0.000 1.206 183 E HN 0.674 nan 8.360 nan 0.000 0.419 184 K N 2.660 122.959 120.400 -0.168 0.000 2.340 184 K HA 0.516 4.830 4.320 -0.010 0.000 0.244 184 K C -1.096 175.351 176.600 -0.256 0.000 0.973 184 K CA -0.876 55.212 56.287 -0.333 0.000 0.828 184 K CB 1.911 33.932 32.500 -0.800 0.000 1.226 184 K HN 0.388 nan 8.250 nan 0.000 0.437 185 N N 1.682 120.308 118.700 -0.124 0.000 2.629 185 N HA 0.115 4.849 4.740 -0.010 0.000 0.277 185 N C -2.123 173.367 175.510 -0.033 0.000 1.188 185 N CA -0.420 52.641 53.050 0.019 0.000 0.835 185 N CB 1.009 39.640 38.487 0.241 0.000 1.420 185 N HN 0.856 nan 8.380 nan 0.000 0.542 186 D N 0.000 120.359 120.400 -0.069 0.000 6.856 186 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 186 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 186 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683