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 3d4r_1_D DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXK IPKIYVEGEL NDGDRVAIEK DGNAIIFLEK DEEYSGNGKL DATA SEQUENCE LYQVIYDDLA KYXSLDTLKK DVLIQYPDKH TLTYLKAGTK LISVPAEGYK DATA SEQUENCE VYPIXDFGFR VLKGYRLATL ESKKGDLRYV NSPVSGTVIF XNEIPSERAN DATA SEQUENCE YVFYXLEE 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.341 175.328 0.021 0.000 0.993 -7 H CA 0.000 56.060 56.048 0.020 0.000 1.023 -7 H CB 0.000 29.777 29.762 0.025 0.000 1.292 -6 E N 1.120 121.333 120.200 0.022 0.000 2.207 -6 E HA 0.581 4.931 4.350 -0.001 0.000 0.270 -6 E C -0.321 176.301 176.600 0.036 0.000 0.927 -6 E CA -0.752 55.661 56.400 0.021 0.000 0.799 -6 E CB 1.546 31.251 29.700 0.008 0.000 1.172 -6 E HN 0.877 nan 8.360 nan 0.000 0.404 -5 N N 1.549 120.275 118.700 0.043 0.000 2.427 -5 N HA 0.064 4.804 4.740 -0.001 0.000 0.269 -5 N C 0.299 175.847 175.510 0.063 0.000 1.235 -5 N CA -0.112 52.983 53.050 0.076 0.000 0.934 -5 N CB 0.341 38.877 38.487 0.082 0.000 1.121 -5 N HN 0.587 nan 8.380 nan 0.000 0.480 -4 L N 2.786 124.065 121.223 0.093 0.000 2.592 -4 L HA 0.178 4.518 4.340 -0.001 0.000 0.227 -4 L C -0.233 176.560 176.870 -0.128 0.000 1.127 -4 L CA 0.139 54.960 54.840 -0.031 0.000 0.884 -4 L CB -0.171 41.849 42.059 -0.066 0.000 1.065 -4 L HN 0.448 nan 8.230 nan 0.000 0.457 -3 Y N -0.768 119.548 120.300 0.026 0.000 2.468 -3 Y HA 0.490 5.040 4.550 -0.001 0.000 0.342 -3 Y C -0.682 175.300 175.900 0.137 0.000 1.021 -3 Y CA -1.025 57.106 58.100 0.052 0.000 1.079 -3 Y CB 2.109 40.588 38.460 0.032 0.000 1.226 -3 Y HN -0.163 nan 8.280 nan 0.000 0.460 -2 F N 2.982 123.003 119.950 0.118 0.000 2.671 -2 F HA 0.336 4.863 4.527 -0.000 0.000 0.332 -2 F C -0.552 175.303 175.800 0.091 0.000 1.189 -2 F CA -1.031 57.013 58.000 0.072 0.000 0.988 -2 F CB 1.044 40.048 39.000 0.007 0.000 1.258 -2 F HN 0.696 nan 8.300 nan 0.000 0.471 -1 Q N 4.305 123.843 119.800 -0.436 0.000 2.460 -1 Q HA -0.121 4.218 4.340 -0.001 0.000 0.311 -1 Q C 0.530 176.444 176.000 -0.142 0.000 1.396 -1 Q CA 1.153 56.707 55.803 -0.415 0.000 0.838 -1 Q CB -1.370 26.914 28.738 -0.757 0.000 1.140 -1 Q HN 1.593 nan 8.270 nan 0.000 0.415 3 I N 3.469 123.840 120.570 -0.331 0.000 2.474 3 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 3 I C -1.885 173.913 176.117 -0.532 0.000 1.048 3 I CA -1.812 59.217 61.300 -0.453 0.000 1.383 3 I CB 0.511 38.285 38.000 -0.377 0.000 1.412 3 I HN 0.210 nan 8.210 nan 0.000 0.531 4 P HA 0.178 nan 4.420 nan 0.000 0.274 4 P C -1.069 175.979 177.300 -0.419 0.000 1.246 4 P CA -0.551 62.150 63.100 -0.666 0.000 0.795 4 P CB 0.510 31.542 31.700 -1.114 0.000 1.006 5 K N 1.446 121.726 120.400 -0.199 0.000 2.234 5 K HA 0.458 4.778 4.320 -0.001 0.000 0.277 5 K C -0.324 176.284 176.600 0.012 0.000 1.038 5 K CA -0.547 55.682 56.287 -0.097 0.000 0.888 5 K CB 0.836 33.320 32.500 -0.027 0.000 1.091 5 K HN 0.455 nan 8.250 nan 0.000 0.467 6 I N 3.316 123.886 120.570 0.000 0.000 2.378 6 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 6 I C -1.472 174.618 176.117 -0.044 0.000 0.992 6 I CA -0.870 60.495 61.300 0.109 0.000 1.154 6 I CB 0.644 38.780 38.000 0.226 0.000 1.315 6 I HN 0.492 nan 8.210 nan 0.000 0.448 7 Y N 5.855 126.191 120.300 0.060 0.000 2.341 7 Y HA 0.604 5.154 4.550 -0.001 0.000 0.338 7 Y C -0.307 175.567 175.900 -0.044 0.000 0.965 7 Y CA -0.778 57.336 58.100 0.023 0.000 1.108 7 Y CB 1.897 40.374 38.460 0.028 0.000 1.180 7 Y HN 0.191 nan 8.280 nan 0.000 0.458 8 V N 2.586 122.519 119.914 0.033 0.000 2.680 8 V HA 0.270 4.389 4.120 -0.001 0.000 0.309 8 V C -0.176 175.914 176.094 -0.007 0.000 1.052 8 V CA -1.422 60.792 62.300 -0.143 0.000 0.908 8 V CB 1.895 33.347 31.823 -0.617 0.000 1.001 8 V HN 0.765 nan 8.190 nan 0.000 0.431 9 E N 2.481 122.675 120.200 -0.011 0.000 2.414 9 E HA 0.331 4.680 4.350 -0.001 0.000 0.263 9 E C 1.226 177.869 176.600 0.071 0.000 1.000 9 E CA 0.936 57.373 56.400 0.061 0.000 0.914 9 E CB 0.630 30.356 29.700 0.044 0.000 0.948 9 E HN 1.123 nan 8.360 nan 0.000 0.444 10 G N 3.870 112.758 108.800 0.147 0.000 2.189 10 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.267 10 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.267 10 G C 0.059 174.942 174.900 -0.028 0.000 0.975 10 G CA 0.412 45.558 45.100 0.077 0.000 0.644 10 G HN 0.621 nan 8.290 nan 0.000 0.537 11 E N 0.560 120.741 120.200 -0.031 0.000 2.232 11 E HA 0.466 4.815 4.350 -0.001 0.000 0.296 11 E C 1.378 177.686 176.600 -0.488 0.000 1.372 11 E CA 0.411 56.732 56.400 -0.133 0.000 1.527 11 E CB -0.597 29.092 29.700 -0.018 0.000 1.424 11 E HN 1.207 nan 8.360 nan 0.000 0.485 12 L N 2.619 123.411 121.223 -0.718 0.000 2.667 12 L HA -0.004 4.336 4.340 -0.001 0.000 0.278 12 L C 0.610 177.144 176.870 -0.559 0.000 1.217 12 L CA 0.283 54.495 54.840 -1.047 0.000 0.935 12 L CB -1.537 40.224 42.059 -0.497 0.000 1.193 12 L HN 0.568 nan 8.230 nan 0.000 0.493 13 N N 0.414 118.832 118.700 -0.469 0.000 3.364 13 N HA 0.573 5.312 4.740 -0.001 0.000 0.294 13 N C 0.201 175.749 175.510 0.065 0.000 1.562 13 N CA 0.124 53.113 53.050 -0.102 0.000 0.862 13 N CB 0.288 38.746 38.487 -0.048 0.000 1.691 13 N HN 0.407 nan 8.380 nan 0.000 0.572 14 D N -1.530 118.909 120.400 0.064 0.000 2.340 14 D HA 0.335 4.974 4.640 -0.001 0.000 0.220 14 D C 0.900 177.260 176.300 0.099 0.000 1.039 14 D CA 0.312 54.361 54.000 0.082 0.000 0.866 14 D CB -0.585 40.242 40.800 0.045 0.000 0.913 14 D HN 0.747 nan 8.370 nan 0.000 0.523 15 G N -0.333 108.543 108.800 0.126 0.000 2.588 15 G HA2 0.395 4.354 3.960 -0.001 0.000 0.278 15 G HA3 0.395 4.354 3.960 -0.001 0.000 0.278 15 G C -0.250 174.719 174.900 0.115 0.000 1.307 15 G CA -0.242 44.917 45.100 0.098 0.000 1.016 15 G HN 0.187 nan 8.290 nan 0.000 0.503 16 D N -0.280 120.172 120.400 0.088 0.000 2.382 16 D HA 0.341 4.981 4.640 -0.001 0.000 0.240 16 D C 0.536 176.965 176.300 0.216 0.000 1.146 16 D CA 0.650 54.743 54.000 0.155 0.000 0.897 16 D CB 0.946 41.879 40.800 0.220 0.000 1.197 16 D HN 0.213 nan 8.370 nan 0.000 0.432 17 R N -0.125 120.456 120.500 0.134 0.000 2.837 17 R HA 0.714 5.054 4.340 -0.001 0.000 0.271 17 R C -1.213 174.983 176.300 -0.172 0.000 0.993 17 R CA -1.075 54.980 56.100 -0.075 0.000 0.931 17 R CB 2.521 32.617 30.300 -0.341 0.000 1.206 17 R HN 0.195 nan 8.270 nan 0.000 0.474 18 V N 0.929 120.616 119.914 -0.378 0.000 2.623 18 V HA 0.737 4.857 4.120 -0.001 0.000 0.304 18 V C -1.228 174.534 176.094 -0.553 0.000 1.054 18 V CA -0.448 61.501 62.300 -0.585 0.000 0.882 18 V CB 1.680 32.936 31.823 -0.944 0.000 1.002 18 V HN 0.918 nan 8.190 nan 0.000 0.424 19 A N 7.972 130.438 122.820 -0.589 0.000 2.289 19 A HA 0.778 5.097 4.320 -0.001 0.000 0.298 19 A C -0.465 176.866 177.584 -0.421 0.000 1.208 19 A CA -0.526 51.166 52.037 -0.575 0.000 0.845 19 A CB 0.412 18.898 19.000 -0.855 0.000 1.125 19 A HN 0.722 nan 8.150 nan 0.000 0.517 20 I N 2.981 123.357 120.570 -0.322 0.000 2.307 20 I HA 0.314 4.483 4.170 -0.001 0.000 0.289 20 I C 0.321 176.347 176.117 -0.152 0.000 1.021 20 I CA 0.172 61.291 61.300 -0.303 0.000 1.224 20 I CB 0.339 38.136 38.000 -0.338 0.000 1.376 20 I HN 0.763 nan 8.210 nan 0.000 0.470 21 E N 3.507 123.628 120.200 -0.131 0.000 2.316 21 E HA 0.570 4.919 4.350 -0.001 0.000 0.258 21 E C 0.304 176.873 176.600 -0.052 0.000 0.952 21 E CA -0.813 55.556 56.400 -0.051 0.000 0.818 21 E CB 1.038 30.729 29.700 -0.014 0.000 1.260 21 E HN 0.410 nan 8.360 nan 0.000 0.416 22 K N -0.282 120.104 120.400 -0.023 0.000 3.077 22 K HA -0.220 4.099 4.320 -0.001 0.000 0.264 22 K C 0.194 176.790 176.600 -0.007 0.000 1.008 22 K CA 2.361 58.639 56.287 -0.015 0.000 0.740 22 K CB -3.082 29.405 32.500 -0.020 0.000 1.273 22 K HN 1.205 nan 8.250 nan 0.000 0.477 23 D N -2.424 117.979 120.400 0.004 0.000 2.772 23 D HA 0.340 4.980 4.640 -0.001 0.000 0.233 23 D C 1.334 177.661 176.300 0.047 0.000 1.143 23 D CA 1.933 55.949 54.000 0.027 0.000 0.700 23 D CB -2.127 38.689 40.800 0.027 0.000 1.076 23 D HN 2.604 nan 8.370 nan 0.000 0.430 24 G N -1.145 107.662 108.800 0.011 0.000 2.175 24 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 24 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 24 G C 0.976 175.848 174.900 -0.047 0.000 0.982 24 G CA 0.881 45.984 45.100 0.005 0.000 0.641 24 G HN 0.982 nan 8.290 nan 0.000 0.527 25 N N 0.645 119.320 118.700 -0.041 0.000 2.353 25 N HA 0.394 5.134 4.740 -0.001 0.000 0.185 25 N C 0.781 176.248 175.510 -0.071 0.000 1.098 25 N CA 1.035 54.062 53.050 -0.039 0.000 0.872 25 N CB 0.556 39.033 38.487 -0.016 0.000 0.970 25 N HN 0.953 nan 8.380 nan 0.000 0.467 26 A N 0.841 123.594 122.820 -0.111 0.000 2.335 26 A HA 0.663 4.983 4.320 -0.001 0.000 0.304 26 A C -0.587 176.864 177.584 -0.222 0.000 1.118 26 A CA -0.523 51.437 52.037 -0.128 0.000 0.757 26 A CB 0.908 19.856 19.000 -0.087 0.000 1.188 26 A HN 0.057 nan 8.150 nan 0.000 0.460 27 I N 2.982 123.398 120.570 -0.256 0.000 2.389 27 I HA 0.393 4.563 4.170 -0.001 0.000 0.288 27 I C -1.209 174.668 176.117 -0.399 0.000 0.999 27 I CA -0.514 60.540 61.300 -0.411 0.000 1.129 27 I CB 1.740 39.472 38.000 -0.448 0.000 1.288 27 I HN 0.455 nan 8.210 nan 0.000 0.444 28 I N 6.929 127.215 120.570 -0.473 0.000 2.466 28 I HA 0.269 4.439 4.170 -0.001 0.000 0.279 28 I C -0.600 175.254 176.117 -0.438 0.000 1.033 28 I CA -0.086 61.009 61.300 -0.342 0.000 1.123 28 I CB 0.747 38.618 38.000 -0.215 0.000 1.237 28 I HN 0.241 nan 8.210 nan 0.000 0.460 29 F N 6.498 126.325 119.950 -0.204 0.000 2.466 29 F HA 0.298 4.825 4.527 -0.001 0.000 0.363 29 F C 0.428 176.139 175.800 -0.147 0.000 1.109 29 F CA -0.125 57.751 58.000 -0.208 0.000 1.161 29 F CB 0.172 39.069 39.000 -0.173 0.000 1.117 29 F HN 0.189 nan 8.300 nan 0.000 0.539 30 L N 2.862 124.077 121.223 -0.012 0.000 2.350 30 L HA 0.461 4.801 4.340 -0.001 0.000 0.275 30 L C 0.715 177.602 176.870 0.027 0.000 1.099 30 L CA -0.618 54.209 54.840 -0.023 0.000 0.808 30 L CB 0.510 42.505 42.059 -0.106 0.000 1.149 30 L HN 0.680 nan 8.230 nan 0.000 0.442 31 E N 1.544 121.759 120.200 0.026 0.000 2.383 31 E HA 0.333 4.683 4.350 -0.001 0.000 0.264 31 E C 1.042 177.660 176.600 0.030 0.000 1.050 31 E CA 0.186 56.603 56.400 0.029 0.000 0.896 31 E CB 0.526 30.239 29.700 0.023 0.000 0.982 31 E HN 0.703 nan 8.360 nan 0.000 0.424 32 K N -0.109 120.310 120.400 0.033 0.000 2.089 32 K HA -0.156 4.164 4.320 -0.001 0.000 0.210 32 K C 1.895 178.516 176.600 0.035 0.000 1.048 32 K CA 2.713 59.021 56.287 0.036 0.000 0.926 32 K CB -1.313 31.206 32.500 0.032 0.000 0.714 32 K HN 1.059 nan 8.250 nan 0.000 0.448 33 D N -0.311 120.107 120.400 0.030 0.000 2.342 33 D HA 0.413 5.053 4.640 -0.001 0.000 0.221 33 D C 0.824 177.144 176.300 0.034 0.000 1.101 33 D CA 0.598 54.617 54.000 0.031 0.000 0.837 33 D CB -0.475 40.340 40.800 0.025 0.000 0.938 33 D HN 0.900 nan 8.370 nan 0.000 0.508 34 E N -0.075 120.146 120.200 0.035 0.000 2.344 34 E HA 0.537 4.887 4.350 -0.001 0.000 0.270 34 E C 0.476 177.112 176.600 0.060 0.000 1.021 34 E CA 0.217 56.643 56.400 0.042 0.000 0.887 34 E CB -0.344 29.378 29.700 0.038 0.000 0.997 34 E HN 0.927 nan 8.360 nan 0.000 0.429 35 E N 0.313 120.553 120.200 0.066 0.000 2.620 35 E HA 0.620 4.969 4.350 -0.001 0.000 0.255 35 E C -0.556 176.139 176.600 0.157 0.000 1.346 35 E CA 0.140 56.590 56.400 0.083 0.000 1.013 35 E CB 0.562 30.291 29.700 0.048 0.000 1.131 35 E HN 1.390 nan 8.360 nan 0.000 0.608 36 Y N -1.209 119.085 120.300 -0.012 0.000 2.252 36 Y HA 0.480 5.030 4.550 -0.001 0.000 0.318 36 Y C -0.032 175.857 175.900 -0.017 0.000 1.220 36 Y CA 0.073 58.159 58.100 -0.023 0.000 1.207 36 Y CB 1.023 39.458 38.460 -0.041 0.000 1.244 36 Y HN 0.676 nan 8.280 nan 0.000 0.404 37 S N 3.498 118.885 115.700 -0.523 0.000 2.457 37 S HA 0.652 5.122 4.470 -0.001 0.000 0.237 37 S C 0.412 174.660 174.600 -0.587 0.000 1.213 37 S CA -0.053 57.879 58.200 -0.447 0.000 1.218 37 S CB -0.187 62.890 63.200 -0.205 0.000 0.922 37 S HN 0.954 nan 8.310 nan 0.000 0.488 38 G N -0.502 107.588 108.800 -1.184 0.000 2.521 38 G HA2 0.479 4.438 3.960 -0.001 0.000 0.323 38 G HA3 0.479 4.438 3.960 -0.001 0.000 0.323 38 G C 0.498 175.208 174.900 -0.316 0.000 1.211 38 G CA 0.119 44.803 45.100 -0.692 0.000 0.979 38 G HN 0.573 nan 8.290 nan 0.000 0.490 39 N N -0.697 117.945 118.700 -0.096 0.000 2.362 39 N HA 0.406 5.146 4.740 -0.001 0.000 0.204 39 N C 0.915 176.458 175.510 0.055 0.000 1.166 39 N CA 0.340 53.379 53.050 -0.019 0.000 0.831 39 N CB 0.312 38.788 38.487 -0.018 0.000 1.008 39 N HN 0.864 nan 8.380 nan 0.000 0.472 40 G N -0.619 108.279 108.800 0.163 0.000 2.552 40 G HA2 0.510 4.469 3.960 -0.001 0.000 0.318 40 G HA3 0.510 4.469 3.960 -0.001 0.000 0.318 40 G C -0.394 174.582 174.900 0.126 0.000 1.240 40 G CA -0.567 44.619 45.100 0.143 0.000 1.002 40 G HN 0.423 nan 8.290 nan 0.000 0.493 41 K N -0.296 120.121 120.400 0.029 0.000 2.218 41 K HA 0.373 4.693 4.320 -0.001 0.000 0.276 41 K C -0.462 176.085 176.600 -0.089 0.000 1.022 41 K CA -0.121 56.170 56.287 0.007 0.000 0.946 41 K CB 1.425 33.930 32.500 0.008 0.000 1.000 41 K HN 0.166 nan 8.250 nan 0.000 0.468 42 L N 4.090 125.271 121.223 -0.070 0.000 2.295 42 L HA 0.348 4.688 4.340 -0.001 0.000 0.285 42 L C -0.972 175.809 176.870 -0.148 0.000 1.035 42 L CA -1.096 53.605 54.840 -0.231 0.000 0.806 42 L CB 0.858 42.741 42.059 -0.294 0.000 1.214 42 L HN 0.298 nan 8.230 nan 0.000 0.426 43 L N 4.076 125.159 121.223 -0.233 0.000 2.313 43 L HA 0.443 4.782 4.340 -0.001 0.000 0.283 43 L C -0.734 176.114 176.870 -0.036 0.000 1.013 43 L CA -0.233 54.585 54.840 -0.037 0.000 0.816 43 L CB 1.176 43.227 42.059 -0.013 0.000 1.236 43 L HN 0.231 nan 8.230 nan 0.000 0.419 44 Y N 1.100 121.450 120.300 0.083 0.000 2.360 44 Y HA 0.433 4.982 4.550 -0.001 0.000 0.337 44 Y C 0.503 176.419 175.900 0.027 0.000 1.039 44 Y CA -0.693 57.458 58.100 0.085 0.000 1.109 44 Y CB 1.298 39.773 38.460 0.025 0.000 1.201 44 Y HN 0.536 nan 8.280 nan 0.000 0.458 45 Q N 3.080 122.911 119.800 0.052 0.000 2.300 45 Q HA 0.424 4.763 4.340 -0.001 0.000 0.280 45 Q C -0.843 175.106 176.000 -0.085 0.000 1.033 45 Q CA -0.265 55.373 55.803 -0.275 0.000 0.903 45 Q CB 0.523 28.983 28.738 -0.463 0.000 1.195 45 Q HN 0.640 nan 8.270 nan 0.000 0.386 46 V N 1.231 121.094 119.914 -0.085 0.000 3.158 46 V HA 0.574 4.693 4.120 -0.001 0.000 0.311 46 V C -0.090 176.016 176.094 0.020 0.000 1.181 46 V CA -1.261 61.040 62.300 0.003 0.000 1.054 46 V CB 1.292 33.156 31.823 0.068 0.000 1.085 46 V HN 0.789 nan 8.190 nan 0.000 0.446 47 I N 1.191 121.793 120.570 0.053 0.000 2.648 47 I HA 0.112 4.282 4.170 -0.001 0.000 0.284 47 I C -0.462 175.740 176.117 0.143 0.000 1.153 47 I CA 0.050 61.391 61.300 0.067 0.000 1.426 47 I CB 0.286 38.310 38.000 0.041 0.000 1.381 47 I HN 0.772 nan 8.210 nan 0.000 0.571 48 Y N 6.958 127.263 120.300 0.009 0.000 2.627 48 Y HA 0.061 4.611 4.550 -0.001 0.000 0.347 48 Y C 0.235 176.173 175.900 0.063 0.000 1.099 48 Y CA -0.227 57.908 58.100 0.059 0.000 1.408 48 Y CB -0.074 38.308 38.460 -0.130 0.000 1.247 48 Y HN 0.684 nan 8.280 nan 0.000 0.506 49 D N 1.155 121.647 120.400 0.153 0.000 3.195 49 D HA 0.173 4.812 4.640 -0.001 0.000 0.245 49 D C -0.672 175.711 176.300 0.140 0.000 1.462 49 D CA 0.195 54.241 54.000 0.077 0.000 1.259 49 D CB 0.308 41.106 40.800 -0.004 0.000 1.199 49 D HN 0.369 nan 8.370 nan 0.000 0.345 50 D N -1.713 118.656 120.400 -0.052 0.000 2.661 50 D HA 0.338 4.977 4.640 -0.001 0.000 0.228 50 D C -0.681 175.205 176.300 -0.690 0.000 1.210 50 D CA -0.656 53.163 54.000 -0.301 0.000 0.826 50 D CB 2.035 42.740 40.800 -0.158 0.000 1.542 50 D HN 0.002 nan 8.370 nan 0.000 0.447 51 L N 2.245 122.845 121.223 -1.039 0.000 2.513 51 L HA 0.477 4.817 4.340 -0.001 0.000 0.222 51 L C 1.967 178.470 176.870 -0.612 0.000 1.096 51 L CA 1.029 55.281 54.840 -0.980 0.000 0.857 51 L CB -0.378 40.721 42.059 -1.601 0.000 1.026 51 L HN 0.628 nan 8.230 nan 0.000 0.469 52 A N 0.492 123.050 122.820 -0.438 0.000 1.933 52 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 52 A C 2.200 179.629 177.584 -0.260 0.000 1.175 52 A CA 1.890 53.791 52.037 -0.226 0.000 0.628 52 A CB -0.486 18.468 19.000 -0.076 0.000 0.814 52 A HN 0.583 nan 8.150 nan 0.000 0.444 53 K N -1.779 118.371 120.400 -0.416 0.000 2.209 53 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 53 K C 0.065 176.433 176.600 -0.387 0.000 1.048 53 K CA 0.783 56.805 56.287 -0.442 0.000 0.940 53 K CB -0.423 31.740 32.500 -0.563 0.000 0.729 53 K HN 0.460 nan 8.250 nan 0.000 0.451 57 L N 2.345 123.570 121.223 0.004 0.000 5.323 57 L HA -0.321 4.019 4.340 -0.001 0.000 0.053 57 L C 1.323 178.210 176.870 0.028 0.000 3.097 57 L CA 1.928 56.776 54.840 0.015 0.000 1.447 57 L CB -0.985 41.082 42.059 0.013 0.000 2.992 57 L HN 0.853 nan 8.230 nan 0.000 0.968 58 D N -1.212 119.207 120.400 0.032 0.000 2.349 58 D HA 0.090 4.730 4.640 -0.001 0.000 0.214 58 D C 0.266 176.589 176.300 0.038 0.000 1.063 58 D CA 0.550 54.579 54.000 0.049 0.000 0.847 58 D CB 0.083 40.911 40.800 0.047 0.000 0.933 58 D HN 0.374 nan 8.370 nan 0.000 0.513 59 T N 1.089 115.655 114.554 0.019 0.000 2.797 59 T HA 0.388 4.738 4.350 -0.001 0.000 0.279 59 T C 0.304 175.002 174.700 -0.003 0.000 0.991 59 T CA -0.707 61.398 62.100 0.008 0.000 0.979 59 T CB 1.833 70.705 68.868 0.006 0.000 0.943 59 T HN 0.027 nan 8.240 nan 0.000 0.444 60 L N 3.954 125.169 121.223 -0.013 0.000 2.513 60 L HA 0.161 4.501 4.340 -0.001 0.000 0.272 60 L C 1.650 178.515 176.870 -0.008 0.000 1.187 60 L CA 0.076 54.905 54.840 -0.018 0.000 0.895 60 L CB 0.477 42.513 42.059 -0.037 0.000 1.147 60 L HN 0.773 nan 8.230 nan 0.000 0.483 61 K N 1.739 122.144 120.400 0.009 0.000 2.358 61 K HA 0.219 4.539 4.320 -0.001 0.000 0.197 61 K C -0.042 176.567 176.600 0.016 0.000 1.025 61 K CA -0.053 56.241 56.287 0.013 0.000 1.104 61 K CB 0.507 33.017 32.500 0.018 0.000 0.855 61 K HN 0.401 nan 8.250 nan 0.000 0.531 62 K N 1.154 121.558 120.400 0.008 0.000 2.469 62 K HA 0.228 4.548 4.320 -0.001 0.000 0.254 62 K C -1.533 175.049 176.600 -0.029 0.000 0.939 62 K CA -0.921 55.362 56.287 -0.006 0.000 0.812 62 K CB 1.930 34.417 32.500 -0.021 0.000 1.301 62 K HN -0.082 nan 8.250 nan 0.000 0.433 63 D N 1.139 121.537 120.400 -0.004 0.000 2.399 63 D HA 0.201 4.840 4.640 -0.001 0.000 0.241 63 D C -0.706 175.601 176.300 0.012 0.000 1.133 63 D CA 0.185 54.194 54.000 0.015 0.000 0.890 63 D CB 0.965 41.854 40.800 0.148 0.000 1.201 63 D HN -0.003 nan 8.370 nan 0.000 0.432 64 V N 2.466 122.392 119.914 0.019 0.000 2.841 64 V HA 0.460 4.580 4.120 -0.001 0.000 0.310 64 V C -0.574 175.631 176.094 0.186 0.000 1.090 64 V CA -0.907 61.422 62.300 0.048 0.000 0.930 64 V CB 2.216 34.028 31.823 -0.019 0.000 1.014 64 V HN 0.366 nan 8.190 nan 0.000 0.425 65 L N 5.151 126.518 121.223 0.240 0.000 2.409 65 L HA 0.719 5.059 4.340 -0.001 0.000 0.272 65 L C -1.381 175.698 176.870 0.349 0.000 0.980 65 L CA -0.290 54.732 54.840 0.302 0.000 0.826 65 L CB 1.597 43.758 42.059 0.170 0.000 1.268 65 L HN 0.607 nan 8.230 nan 0.000 0.407 66 I N 4.224 125.011 120.570 0.362 0.000 2.406 66 I HA 0.365 4.535 4.170 -0.001 0.000 0.290 66 I C -0.550 175.804 176.117 0.394 0.000 0.999 66 I CA -0.492 61.012 61.300 0.340 0.000 1.124 66 I CB 1.973 40.137 38.000 0.275 0.000 1.289 66 I HN 0.617 nan 8.210 nan 0.000 0.441 67 Q N 5.208 125.209 119.800 0.335 0.000 2.278 67 Q HA 0.376 4.715 4.340 -0.001 0.000 0.257 67 Q C -1.353 174.807 176.000 0.266 0.000 0.928 67 Q CA -0.561 55.447 55.803 0.342 0.000 0.932 67 Q CB 1.187 30.093 28.738 0.279 0.000 1.221 67 Q HN 0.484 nan 8.270 nan 0.000 0.434 68 Y N 4.201 124.603 120.300 0.170 0.000 2.397 68 Y HA 0.036 4.586 4.550 -0.001 0.000 0.335 68 Y C -1.278 174.669 175.900 0.078 0.000 1.213 68 Y CA -1.803 56.416 58.100 0.199 0.000 1.391 68 Y CB 0.572 39.200 38.460 0.280 0.000 1.293 68 Y HN 0.700 nan 8.280 nan 0.000 0.557 69 P HA -0.195 nan 4.420 nan 0.000 0.223 69 P C 0.662 178.021 177.300 0.099 0.000 1.144 69 P CA 1.602 64.733 63.100 0.051 0.000 0.783 69 P CB 0.020 31.704 31.700 -0.025 0.000 0.771 70 D N 0.040 120.546 120.400 0.178 0.000 2.351 70 D HA -0.174 4.465 4.640 -0.001 0.000 0.216 70 D C 0.692 177.130 176.300 0.229 0.000 0.968 70 D CA 0.717 54.805 54.000 0.146 0.000 0.899 70 D CB -0.749 40.119 40.800 0.113 0.000 0.907 70 D HN 0.121 nan 8.370 nan 0.000 0.514 71 K N -2.185 118.337 120.400 0.204 0.000 3.500 71 K HA -0.256 4.064 4.320 -0.001 0.000 0.313 71 K C 0.074 176.712 176.600 0.063 0.000 1.338 71 K CA 1.389 57.753 56.287 0.127 0.000 0.963 71 K CB -1.786 30.763 32.500 0.082 0.000 1.267 71 K HN 0.384 nan 8.250 nan 0.000 0.448 72 H N -1.397 117.669 119.070 -0.006 0.000 3.400 72 H HA 0.146 4.701 4.556 -0.001 0.000 0.251 72 H C 0.073 175.387 175.328 -0.024 0.000 1.040 72 H CA 0.756 56.789 56.048 -0.025 0.000 1.175 72 H CB 1.041 30.788 29.762 -0.025 0.000 1.487 72 H HN 0.035 nan 8.280 nan 0.000 0.505 73 T N 2.924 117.528 114.554 0.084 0.000 2.875 73 T HA 0.544 4.894 4.350 -0.001 0.000 0.284 73 T C -0.514 174.217 174.700 0.051 0.000 0.995 73 T CA -0.687 61.345 62.100 -0.112 0.000 1.060 73 T CB 1.318 69.852 68.868 -0.556 0.000 0.967 73 T HN 0.172 nan 8.240 nan 0.000 0.476 74 L N -0.273 120.999 121.223 0.081 0.000 2.465 74 L HA 0.921 5.260 4.340 -0.001 0.000 0.257 74 L C -0.604 176.471 176.870 0.340 0.000 0.988 74 L CA -0.687 54.351 54.840 0.331 0.000 0.827 74 L CB 1.881 44.127 42.059 0.311 0.000 1.397 74 L HN 0.525 nan 8.230 nan 0.000 0.410 75 T N 1.169 116.011 114.554 0.480 0.000 2.841 75 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 75 T C -1.883 173.034 174.700 0.361 0.000 0.991 75 T CA -0.183 62.158 62.100 0.403 0.000 0.966 75 T CB 0.439 69.590 68.868 0.471 0.000 0.962 75 T HN 0.680 nan 8.240 nan 0.000 0.438 76 Y N 6.179 126.563 120.300 0.139 0.000 2.342 76 Y HA 0.652 5.202 4.550 -0.001 0.000 0.338 76 Y C -1.458 174.487 175.900 0.075 0.000 0.965 76 Y CA -1.523 56.626 58.100 0.082 0.000 1.159 76 Y CB 0.681 39.155 38.460 0.023 0.000 1.157 76 Y HN 0.551 nan 8.280 nan 0.000 0.486 77 L N 6.990 128.006 121.223 -0.344 0.000 2.324 77 L HA 0.388 4.728 4.340 -0.001 0.000 0.274 77 L C 0.029 176.594 176.870 -0.507 0.000 1.012 77 L CA -0.895 53.740 54.840 -0.341 0.000 0.859 77 L CB 1.000 43.007 42.059 -0.087 0.000 1.224 77 L HN 0.357 nan 8.230 nan 0.000 0.429 78 K N 1.389 121.425 120.400 -0.607 0.000 2.276 78 K HA 0.501 4.821 4.320 -0.001 0.000 0.259 78 K C 0.515 177.011 176.600 -0.172 0.000 1.001 78 K CA -0.270 55.779 56.287 -0.396 0.000 0.927 78 K CB 1.361 33.705 32.500 -0.260 0.000 0.969 78 K HN 0.671 nan 8.250 nan 0.000 0.490 79 A N 0.332 123.098 122.820 -0.089 0.000 2.531 79 A HA 0.455 4.774 4.320 -0.001 0.000 0.236 79 A C 1.585 179.146 177.584 -0.040 0.000 1.062 79 A CA 0.750 52.760 52.037 -0.045 0.000 0.760 79 A CB -0.820 18.172 19.000 -0.014 0.000 0.995 79 A HN 1.590 nan 8.150 nan 0.000 0.501 80 G N 1.194 109.978 108.800 -0.027 0.000 2.258 80 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.233 80 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.233 80 G C 0.498 175.385 174.900 -0.020 0.000 1.006 80 G CA 0.341 45.429 45.100 -0.019 0.000 0.620 80 G HN 1.309 nan 8.290 nan 0.000 0.511 81 T N 2.921 117.454 114.554 -0.035 0.000 2.867 81 T HA 0.400 4.749 4.350 -0.001 0.000 0.297 81 T C 0.507 175.205 174.700 -0.004 0.000 0.989 81 T CA 0.451 62.535 62.100 -0.027 0.000 1.159 81 T CB 1.043 69.883 68.868 -0.046 0.000 0.928 81 T HN 0.386 nan 8.240 nan 0.000 0.538 82 K N 3.015 123.421 120.400 0.010 0.000 2.174 82 K HA 0.543 4.862 4.320 -0.001 0.000 0.275 82 K C -0.380 176.248 176.600 0.047 0.000 1.015 82 K CA -0.454 55.849 56.287 0.027 0.000 0.933 82 K CB 0.825 33.341 32.500 0.025 0.000 1.025 82 K HN 0.452 nan 8.250 nan 0.000 0.463 83 L N 2.966 124.232 121.223 0.071 0.000 2.371 83 L HA 0.504 4.844 4.340 -0.001 0.000 0.262 83 L C -0.671 176.280 176.870 0.135 0.000 1.006 83 L CA -1.227 53.684 54.840 0.119 0.000 0.818 83 L CB 1.712 43.864 42.059 0.155 0.000 1.354 83 L HN 0.398 nan 8.230 nan 0.000 0.415 84 I N 1.299 121.956 120.570 0.145 0.000 2.330 84 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 84 I C -0.120 176.057 176.117 0.100 0.000 1.001 84 I CA -0.128 61.236 61.300 0.106 0.000 1.193 84 I CB 1.294 39.337 38.000 0.073 0.000 1.345 84 I HN 0.513 nan 8.210 nan 0.000 0.461 85 S N 5.800 121.526 115.700 0.044 0.000 2.452 85 S HA 0.541 5.010 4.470 -0.001 0.000 0.284 85 S C 0.040 174.590 174.600 -0.084 0.000 1.171 85 S CA -0.549 57.569 58.200 -0.137 0.000 1.064 85 S CB 1.547 64.671 63.200 -0.127 0.000 0.967 85 S HN 0.352 nan 8.310 nan 0.000 0.484 86 V N 6.470 126.341 119.914 -0.071 0.000 2.409 86 V HA 0.417 4.536 4.120 -0.001 0.000 0.290 86 V C -2.188 173.977 176.094 0.118 0.000 1.017 86 V CA -1.873 60.447 62.300 0.034 0.000 0.841 86 V CB 1.490 33.340 31.823 0.046 0.000 1.003 86 V HN 0.645 nan 8.190 nan 0.000 0.426 87 P HA 0.591 nan 4.420 nan 0.000 0.279 87 P C -0.936 176.470 177.300 0.177 0.000 1.252 87 P CA -0.656 62.513 63.100 0.115 0.000 0.811 87 P CB 2.094 33.824 31.700 0.050 0.000 1.035 88 A N 0.360 123.317 122.820 0.229 0.000 2.651 88 A HA 0.464 4.784 4.320 -0.001 0.000 0.290 88 A C -0.616 177.081 177.584 0.188 0.000 1.185 88 A CA -0.498 51.668 52.037 0.215 0.000 0.746 88 A CB 0.704 19.900 19.000 0.326 0.000 1.213 88 A HN 0.381 nan 8.150 nan 0.000 0.429 89 E N 1.076 121.345 120.200 0.115 0.000 2.195 89 E HA 0.815 5.165 4.350 -0.001 0.000 0.271 89 E C 0.129 176.771 176.600 0.069 0.000 0.923 89 E CA 0.146 56.601 56.400 0.091 0.000 0.790 89 E CB 1.894 31.630 29.700 0.059 0.000 1.155 89 E HN 2.085 nan 8.360 nan 0.000 0.402 90 G N 1.370 110.209 108.800 0.065 0.000 2.430 90 G HA2 0.118 4.078 3.960 -0.001 0.000 0.300 90 G HA3 0.118 4.078 3.960 -0.001 0.000 0.300 90 G C -0.360 174.592 174.900 0.087 0.000 1.330 90 G CA -0.026 45.114 45.100 0.067 0.000 0.813 90 G HN 0.600 nan 8.290 nan 0.000 0.487 91 Y N 0.393 120.683 120.300 -0.018 0.000 2.145 91 Y HA 0.237 4.786 4.550 -0.001 0.000 0.286 91 Y C 0.968 176.844 175.900 -0.039 0.000 1.145 91 Y CA 1.950 60.039 58.100 -0.017 0.000 1.148 91 Y CB 0.132 38.586 38.460 -0.009 0.000 0.981 91 Y HN 0.320 nan 8.280 nan 0.000 0.507 92 K N 0.002 120.371 120.400 -0.051 0.000 2.482 92 K HA 0.553 4.873 4.320 -0.001 0.000 0.251 92 K C -1.832 174.541 176.600 -0.378 0.000 0.936 92 K CA -0.798 55.320 56.287 -0.281 0.000 0.791 92 K CB 3.024 35.373 32.500 -0.251 0.000 1.213 92 K HN -0.247 nan 8.250 nan 0.000 0.428 93 V N 3.215 122.835 119.914 -0.489 0.000 2.540 93 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 93 V C -1.479 174.181 176.094 -0.723 0.000 1.035 93 V CA -0.853 61.182 62.300 -0.441 0.000 0.873 93 V CB 1.204 32.942 31.823 -0.142 0.000 0.992 93 V HN 0.639 nan 8.190 nan 0.000 0.428 94 Y N 4.727 124.931 120.300 -0.161 0.000 2.646 94 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 94 Y C -2.487 173.326 175.900 -0.145 0.000 1.004 94 Y CA -2.961 55.042 58.100 -0.162 0.000 1.301 94 Y CB 1.127 39.543 38.460 -0.073 0.000 1.093 94 Y HN 0.467 nan 8.280 nan 0.000 0.530 95 P HA 0.060 nan 4.420 nan 0.000 0.268 95 P C -0.293 177.023 177.300 0.027 0.000 1.205 95 P CA 0.130 63.247 63.100 0.028 0.000 0.771 95 P CB 1.118 32.794 31.700 -0.041 0.000 0.858 99 F N 1.458 121.449 119.950 0.068 0.000 2.629 99 F HA 0.314 4.840 4.527 -0.001 0.000 0.377 99 F C 1.618 177.537 175.800 0.198 0.000 1.101 99 F CA 2.168 60.236 58.000 0.114 0.000 1.301 99 F CB 0.235 39.234 39.000 -0.002 0.000 1.062 99 F HN 0.547 nan 8.300 nan 0.000 0.583 100 G N 4.080 112.275 108.800 -1.009 0.000 2.184 100 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 100 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 100 G C 0.092 175.004 174.900 0.020 0.000 0.975 100 G CA -0.000 44.722 45.100 -0.629 0.000 0.642 100 G HN 0.596 nan 8.290 nan 0.000 0.536 101 F N 2.126 122.024 119.950 -0.088 0.000 2.429 101 F HA 0.478 5.005 4.527 -0.001 0.000 0.348 101 F C 1.587 177.411 175.800 0.040 0.000 1.109 101 F CA -0.605 57.413 58.000 0.031 0.000 1.232 101 F CB 0.639 39.691 39.000 0.087 0.000 1.157 101 F HN 0.349 nan 8.300 nan 0.000 0.564 102 R N 1.630 122.228 120.500 0.164 0.000 2.539 102 R HA 0.659 4.999 4.340 -0.001 0.000 0.275 102 R C -1.297 175.098 176.300 0.158 0.000 1.077 102 R CA -0.648 55.520 56.100 0.113 0.000 1.097 102 R CB 1.162 31.498 30.300 0.060 0.000 1.018 102 R HN 0.494 nan 8.270 nan 0.000 0.483 103 V N 4.371 124.296 119.914 0.018 0.000 2.888 103 V HA 0.475 4.594 4.120 -0.001 0.000 0.309 103 V C -1.107 174.738 176.094 -0.414 0.000 1.114 103 V CA -0.980 61.243 62.300 -0.128 0.000 0.940 103 V CB 2.149 33.985 31.823 0.022 0.000 1.021 103 V HN 0.736 nan 8.190 nan 0.000 0.426 104 L N 4.584 125.207 121.223 -1.000 0.000 2.334 104 L HA 0.586 4.925 4.340 -0.001 0.000 0.273 104 L C 0.091 176.697 176.870 -0.440 0.000 1.013 104 L CA -0.906 53.509 54.840 -0.709 0.000 0.816 104 L CB 1.823 43.403 42.059 -0.797 0.000 1.278 104 L HN 0.665 nan 8.230 nan 0.000 0.431 105 K N 0.986 121.264 120.400 -0.204 0.000 2.484 105 K HA 0.163 4.483 4.320 -0.001 0.000 0.280 105 K C 0.907 177.491 176.600 -0.026 0.000 1.013 105 K CA 1.179 57.414 56.287 -0.087 0.000 1.029 105 K CB 0.278 32.747 32.500 -0.052 0.000 0.902 105 K HN 0.828 nan 8.250 nan 0.000 0.481 106 G N 2.607 111.423 108.800 0.025 0.000 2.213 106 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 106 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 106 G C -0.420 174.583 174.900 0.171 0.000 0.991 106 G CA -0.043 45.103 45.100 0.077 0.000 0.629 106 G HN 0.559 nan 8.290 nan 0.000 0.517 107 Y N 1.296 121.575 120.300 -0.034 0.000 2.578 107 Y HA 0.402 4.952 4.550 -0.001 0.000 0.339 107 Y C 1.310 177.172 175.900 -0.064 0.000 1.231 107 Y CA -0.729 57.348 58.100 -0.039 0.000 1.461 107 Y CB 0.413 38.862 38.460 -0.019 0.000 1.323 107 Y HN 0.312 nan 8.280 nan 0.000 0.590 108 R N 3.638 124.154 120.500 0.027 0.000 2.267 108 R HA 0.206 4.545 4.340 -0.001 0.000 0.319 108 R C 0.168 176.432 176.300 -0.060 0.000 1.067 108 R CA -0.044 56.039 56.100 -0.028 0.000 0.936 108 R CB 0.140 30.397 30.300 -0.071 0.000 1.006 108 R HN 0.876 nan 8.270 nan 0.000 0.452 109 L N 3.075 124.198 121.223 -0.168 0.000 2.253 109 L HA 0.315 4.655 4.340 -0.001 0.000 0.205 109 L C 0.568 177.280 176.870 -0.262 0.000 1.078 109 L CA 0.460 55.040 54.840 -0.433 0.000 0.805 109 L CB 0.188 41.647 42.059 -1.000 0.000 0.963 109 L HN 0.700 nan 8.230 nan 0.000 0.459 110 A N -1.053 121.709 122.820 -0.096 0.000 2.589 110 A HA 0.620 4.940 4.320 -0.001 0.000 0.296 110 A C -0.801 176.859 177.584 0.126 0.000 1.062 110 A CA -0.385 51.685 52.037 0.056 0.000 0.686 110 A CB 1.190 20.256 19.000 0.110 0.000 1.282 110 A HN -0.088 nan 8.150 nan 0.000 0.404 111 T N 1.718 116.375 114.554 0.172 0.000 2.829 111 T HA 0.600 4.950 4.350 -0.001 0.000 0.282 111 T C -0.687 174.078 174.700 0.107 0.000 0.990 111 T CA -0.024 62.184 62.100 0.180 0.000 1.028 111 T CB 0.462 69.487 68.868 0.262 0.000 0.951 111 T HN 0.389 nan 8.240 nan 0.000 0.460 112 L N 2.729 123.926 121.223 -0.043 0.000 2.346 112 L HA 0.581 4.921 4.340 -0.001 0.000 0.274 112 L C 0.111 176.975 176.870 -0.009 0.000 1.007 112 L CA -0.483 54.339 54.840 -0.031 0.000 0.818 112 L CB 1.785 43.815 42.059 -0.048 0.000 1.284 112 L HN 0.617 nan 8.230 nan 0.000 0.424 113 E N 0.882 121.125 120.200 0.071 0.000 2.234 113 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 113 E C -0.884 175.802 176.600 0.143 0.000 0.877 113 E CA -0.470 56.003 56.400 0.121 0.000 0.758 113 E CB 1.577 31.435 29.700 0.263 0.000 1.170 113 E HN 0.688 nan 8.360 nan 0.000 0.415 114 S N 2.319 118.060 115.700 0.069 0.000 2.681 114 S HA 0.114 4.583 4.470 -0.001 0.000 0.270 114 S C 1.131 175.650 174.600 -0.135 0.000 1.209 114 S CA -0.455 57.753 58.200 0.013 0.000 0.988 114 S CB 1.741 64.916 63.200 -0.042 0.000 1.006 114 S HN 0.373 nan 8.310 nan 0.000 0.558 115 K N 0.683 120.776 120.400 -0.511 0.000 2.147 115 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 115 K C 1.846 178.246 176.600 -0.334 0.000 1.049 115 K CA 1.753 57.514 56.287 -0.877 0.000 0.936 115 K CB -1.112 30.781 32.500 -1.011 0.000 0.722 115 K HN 0.738 nan 8.250 nan 0.000 0.446 116 K N -1.620 118.659 120.400 -0.200 0.000 2.439 116 K HA 0.051 4.370 4.320 -0.001 0.000 0.197 116 K C 1.177 177.744 176.600 -0.056 0.000 1.041 116 K CA 0.757 56.981 56.287 -0.104 0.000 0.970 116 K CB 0.077 32.530 32.500 -0.078 0.000 0.773 116 K HN 0.564 nan 8.250 nan 0.000 0.479 117 G N 1.423 110.201 108.800 -0.038 0.000 2.163 117 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.213 117 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.213 117 G C -0.671 174.232 174.900 0.004 0.000 0.991 117 G CA -0.240 44.862 45.100 0.005 0.000 0.653 117 G HN 0.228 nan 8.290 nan 0.000 0.518 118 D N 0.835 121.227 120.400 -0.013 0.000 2.308 118 D HA 0.473 5.113 4.640 -0.001 0.000 0.251 118 D C 0.917 177.191 176.300 -0.043 0.000 1.127 118 D CA 0.112 54.098 54.000 -0.023 0.000 0.876 118 D CB 1.304 42.087 40.800 -0.028 0.000 1.176 118 D HN 0.289 nan 8.370 nan 0.000 0.446 119 L N 2.564 123.742 121.223 -0.076 0.000 2.307 119 L HA 0.495 4.834 4.340 -0.001 0.000 0.282 119 L C 0.864 177.514 176.870 -0.366 0.000 1.051 119 L CA -0.501 54.219 54.840 -0.199 0.000 0.804 119 L CB 1.148 43.102 42.059 -0.174 0.000 1.197 119 L HN 0.119 nan 8.230 nan 0.000 0.431 120 R N 1.404 121.582 120.500 -0.537 0.000 2.905 120 R HA 0.671 5.011 4.340 -0.001 0.000 0.260 120 R C -1.764 174.008 176.300 -0.879 0.000 1.086 120 R CA -0.861 54.928 56.100 -0.518 0.000 0.978 120 R CB 2.366 32.551 30.300 -0.192 0.000 1.215 120 R HN 0.314 nan 8.270 nan 0.000 0.480 121 Y N -0.867 119.445 120.300 0.020 0.000 2.492 121 Y HA 0.434 4.983 4.550 -0.001 0.000 0.346 121 Y C -0.672 175.226 175.900 -0.004 0.000 0.997 121 Y CA -0.936 57.169 58.100 0.007 0.000 1.025 121 Y CB 2.051 40.510 38.460 -0.001 0.000 1.263 121 Y HN 0.092 nan 8.280 nan 0.000 0.454 122 V N 3.965 123.949 119.914 0.116 0.000 2.357 122 V HA 0.416 4.536 4.120 -0.001 0.000 0.284 122 V C -0.679 175.405 176.094 -0.016 0.000 1.018 122 V CA -0.864 61.455 62.300 0.031 0.000 0.841 122 V CB 0.929 32.753 31.823 0.001 0.000 0.991 122 V HN 0.727 nan 8.190 nan 0.000 0.437 123 N N 2.097 120.796 118.700 -0.002 0.000 2.477 123 N HA 0.379 5.119 4.740 -0.001 0.000 0.284 123 N C -0.180 175.305 175.510 -0.042 0.000 1.182 123 N CA -0.438 52.604 53.050 -0.014 0.000 0.949 123 N CB 1.751 40.252 38.487 0.024 0.000 1.204 123 N HN 0.548 nan 8.380 nan 0.000 0.526 124 S N 1.073 116.755 115.700 -0.030 0.000 2.523 124 S HA 0.246 4.715 4.470 -0.001 0.000 0.275 124 S C -1.555 173.034 174.600 -0.017 0.000 1.281 124 S CA -1.316 56.861 58.200 -0.038 0.000 1.050 124 S CB 0.476 63.658 63.200 -0.029 0.000 0.937 124 S HN 0.355 nan 8.310 nan 0.000 0.492 125 P HA 0.095 nan 4.420 nan 0.000 0.245 125 P C 0.028 177.322 177.300 -0.010 0.000 1.206 125 P CA 0.336 63.433 63.100 -0.006 0.000 0.781 125 P CB -0.145 31.555 31.700 0.001 0.000 0.994 126 V N -4.859 115.044 119.914 -0.017 0.000 3.114 126 V HA 0.652 4.772 4.120 -0.001 0.000 0.308 126 V C -0.454 175.610 176.094 -0.049 0.000 1.168 126 V CA -1.048 61.239 62.300 -0.022 0.000 1.015 126 V CB 1.714 33.536 31.823 -0.001 0.000 1.050 126 V HN -0.231 nan 8.190 nan 0.000 0.433 127 S N 0.890 116.556 115.700 -0.058 0.000 2.585 127 S HA 0.968 5.437 4.470 -0.001 0.000 0.277 127 S C 0.489 175.061 174.600 -0.047 0.000 1.241 127 S CA 0.474 58.620 58.200 -0.090 0.000 1.041 127 S CB 1.098 64.238 63.200 -0.100 0.000 0.987 127 S HN 1.923 nan 8.310 nan 0.000 0.512 128 G N 1.349 110.121 108.800 -0.046 0.000 2.470 128 G HA2 0.276 4.235 3.960 -0.001 0.000 0.145 128 G HA3 0.276 4.235 3.960 -0.001 0.000 0.145 128 G C -1.330 173.583 174.900 0.021 0.000 1.223 128 G CA -0.559 44.539 45.100 -0.002 0.000 1.058 128 G HN 0.710 nan 8.290 nan 0.000 0.469 129 T N 0.303 114.889 114.554 0.053 0.000 2.886 129 T HA 0.578 4.928 4.350 -0.001 0.000 0.292 129 T C -0.346 174.413 174.700 0.098 0.000 1.012 129 T CA -0.332 61.810 62.100 0.069 0.000 0.982 129 T CB 2.096 70.999 68.868 0.058 0.000 1.018 129 T HN 0.774 nan 8.240 nan 0.000 0.451 130 V N 4.338 124.322 119.914 0.117 0.000 2.439 130 V HA 0.138 4.257 4.120 -0.001 0.000 0.271 130 V C 1.122 177.262 176.094 0.076 0.000 1.040 130 V CA -0.094 62.310 62.300 0.174 0.000 1.002 130 V CB 0.046 32.015 31.823 0.242 0.000 1.000 130 V HN 0.885 nan 8.190 nan 0.000 0.477 131 I N 1.982 122.685 120.570 0.221 0.000 4.018 131 I HA 0.549 4.718 4.170 -0.001 0.000 0.337 131 I C 0.003 176.538 176.117 0.696 0.000 1.327 131 I CA 0.468 61.951 61.300 0.305 0.000 1.100 131 I CB -0.085 38.091 38.000 0.294 0.000 1.025 131 I HN 0.421 nan 8.210 nan 0.000 0.396 135 E N 1.413 121.430 120.200 -0.306 0.000 2.354 135 E HA 0.301 4.650 4.350 -0.001 0.000 0.269 135 E C -0.376 176.005 176.600 -0.365 0.000 1.036 135 E CA -0.413 55.607 56.400 -0.634 0.000 0.876 135 E CB 0.539 29.857 29.700 -0.636 0.000 1.009 135 E HN 0.371 nan 8.360 nan 0.000 0.416 136 I N 6.005 126.375 120.570 -0.334 0.000 2.321 136 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 136 I C -2.098 173.915 176.117 -0.173 0.000 0.998 136 I CA -3.056 58.132 61.300 -0.187 0.000 1.227 136 I CB 0.549 38.475 38.000 -0.123 0.000 1.368 136 I HN 0.412 nan 8.210 nan 0.000 0.466 137 P HA 0.045 nan 4.420 nan 0.000 0.260 137 P C -0.106 177.142 177.300 -0.086 0.000 1.172 137 P CA 0.546 63.585 63.100 -0.102 0.000 0.760 137 P CB 0.754 32.407 31.700 -0.078 0.000 0.773 138 S N 0.973 116.625 115.700 -0.081 0.000 2.611 138 S HA 0.505 4.975 4.470 -0.001 0.000 0.268 138 S C 1.170 175.740 174.600 -0.051 0.000 1.156 138 S CA 0.149 58.313 58.200 -0.061 0.000 0.817 138 S CB 0.588 63.749 63.200 -0.065 0.000 1.122 138 S HN 0.251 nan 8.310 nan 0.000 0.466 139 E N 0.403 120.582 120.200 -0.034 0.000 2.072 139 E HA 0.195 4.545 4.350 -0.001 0.000 0.191 139 E C 1.222 177.799 176.600 -0.038 0.000 0.985 139 E CA 1.731 58.115 56.400 -0.026 0.000 0.801 139 E CB -0.835 28.860 29.700 -0.008 0.000 0.750 139 E HN 1.138 nan 8.360 nan 0.000 0.452 140 R N -0.643 119.838 120.500 -0.032 0.000 2.705 140 R HA 0.865 5.205 4.340 -0.001 0.000 0.246 140 R C 0.586 176.854 176.300 -0.053 0.000 1.142 140 R CA -0.128 55.945 56.100 -0.045 0.000 1.114 140 R CB 0.276 30.584 30.300 0.013 0.000 1.256 140 R HN 0.974 nan 8.270 nan 0.000 0.536 141 A N 1.154 123.947 122.820 -0.046 0.000 2.409 141 A HA 0.481 4.800 4.320 -0.001 0.000 0.267 141 A C -0.253 177.369 177.584 0.062 0.000 1.127 141 A CA -0.095 51.953 52.037 0.019 0.000 0.795 141 A CB -0.188 18.856 19.000 0.073 0.000 1.061 141 A HN 0.797 nan 8.150 nan 0.000 0.502 142 N N 1.636 120.315 118.700 -0.035 0.000 2.500 142 N HA 0.555 5.295 4.740 -0.001 0.000 0.291 142 N C -1.887 173.513 175.510 -0.184 0.000 1.092 142 N CA -0.290 52.750 53.050 -0.016 0.000 0.890 142 N CB 0.698 39.154 38.487 -0.052 0.000 1.466 142 N HN 0.465 nan 8.380 nan 0.000 0.507 143 Y N 0.846 121.141 120.300 -0.009 0.000 2.602 143 Y HA 0.724 5.273 4.550 -0.001 0.000 0.342 143 Y C -0.481 175.374 175.900 -0.075 0.000 1.029 143 Y CA -0.953 57.111 58.100 -0.061 0.000 1.080 143 Y CB 1.998 40.403 38.460 -0.090 0.000 1.284 143 Y HN 0.195 nan 8.280 nan 0.000 0.485 144 V N 2.715 122.607 119.914 -0.037 0.000 2.760 144 V HA 0.596 4.715 4.120 -0.001 0.000 0.309 144 V C -1.917 174.031 176.094 -0.244 0.000 1.077 144 V CA -0.909 61.330 62.300 -0.101 0.000 0.910 144 V CB 1.325 33.054 31.823 -0.157 0.000 1.008 144 V HN 0.564 nan 8.190 nan 0.000 0.424 145 F N 6.399 126.289 119.950 -0.100 0.000 2.458 145 F HA 0.714 5.241 4.527 -0.001 0.000 0.336 145 F C -0.305 175.396 175.800 -0.166 0.000 1.114 145 F CA -0.462 57.539 58.000 0.001 0.000 0.987 145 F CB 1.492 40.516 39.000 0.040 0.000 1.130 145 F HN 0.430 nan 8.300 nan 0.000 0.458 149 E N 3.842 124.074 120.200 0.054 0.000 2.384 149 E HA 0.207 4.557 4.350 -0.001 0.000 0.266 149 E C -0.142 176.473 176.600 0.024 0.000 1.012 149 E CA -0.161 56.259 56.400 0.033 0.000 0.901 149 E CB 0.782 30.499 29.700 0.028 0.000 0.967 149 E HN 0.691 nan 8.360 nan 0.000 0.435 150 E N 0.000 120.207 120.200 0.012 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 150 E CA 0.000 56.405 56.400 0.009 0.000 0.976 150 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440