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 3nkv_1_B DATA FIRST_RESID 4 DATA SEQUENCE EYDYLFKLLL IGDSGVGKSC LLLRFADDTY TESYISTIGV DFKIRTIELD DATA SEQUENCE GKTIKLQIWD TAGQERFRTI TSSYYRGAHG IIVVYDVTDQ ESYANVKQWL DATA SEQUENCE QEIDRYASXN VNKLLVGNKS DLTTKKVVDN TTAKEFADSL GIPFLETSAK DATA SEQUENCE NATNVEQAFM TMAAEIKKRM 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.583 176.600 -0.029 0.000 1.382 4 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 4 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 5 Y N -0.305 119.955 120.300 -0.065 0.000 2.576 5 Y HA 0.636 5.204 4.550 0.030 0.000 0.346 5 Y C 0.151 175.965 175.900 -0.144 0.000 1.018 5 Y CA -0.815 57.230 58.100 -0.092 0.000 1.050 5 Y CB 1.048 39.466 38.460 -0.070 0.000 1.280 5 Y HN -0.210 nan 8.280 nan 0.000 0.474 6 D N 0.181 120.547 120.400 -0.056 0.000 2.259 6 D HA 0.058 4.720 4.640 0.037 0.000 0.216 6 D C -0.629 175.425 176.300 -0.409 0.000 0.961 6 D CA 1.410 55.189 54.000 -0.369 0.000 0.878 6 D CB 0.263 40.708 40.800 -0.592 0.000 1.009 6 D HN 0.566 nan 8.370 nan 0.000 0.490 7 Y N -0.427 119.949 120.300 0.126 0.000 2.524 7 Y HA 0.439 5.034 4.550 0.075 0.000 0.347 7 Y C -0.779 175.105 175.900 -0.028 0.000 1.005 7 Y CA -1.354 56.773 58.100 0.045 0.000 1.025 7 Y CB 2.292 40.666 38.460 -0.142 0.000 1.275 7 Y HN -0.276 nan 8.280 nan 0.000 0.460 8 L N 3.920 125.284 121.223 0.234 0.000 2.316 8 L HA 0.566 4.929 4.340 0.037 0.000 0.280 8 L C -1.866 175.202 176.870 0.328 0.000 1.006 8 L CA -0.447 54.459 54.840 0.108 0.000 0.836 8 L CB 0.151 42.310 42.059 0.166 0.000 1.221 8 L HN 0.514 nan 8.230 nan 0.000 0.418 9 F N 3.988 124.010 119.950 0.119 0.000 2.436 9 F HA 0.473 4.984 4.527 -0.027 0.000 0.340 9 F C 0.330 176.317 175.800 0.312 0.000 1.113 9 F CA -1.209 56.914 58.000 0.205 0.000 1.022 9 F CB 1.682 40.762 39.000 0.133 0.000 1.128 9 F HN 0.290 nan 8.300 nan 0.000 0.466 10 K N 5.279 126.084 120.400 0.675 0.000 2.263 10 K HA 0.562 4.904 4.320 0.037 0.000 0.272 10 K C -0.887 175.884 176.600 0.285 0.000 1.033 10 K CA -0.361 56.161 56.287 0.391 0.000 0.884 10 K CB 1.667 34.277 32.500 0.183 0.000 1.107 10 K HN 0.503 nan 8.250 nan 0.000 0.460 11 L N 3.502 124.924 121.223 0.332 0.000 2.333 11 L HA 0.590 4.952 4.340 0.037 0.000 0.269 11 L C -1.001 176.016 176.870 0.245 0.000 1.010 11 L CA -1.415 53.566 54.840 0.235 0.000 0.818 11 L CB 1.454 43.663 42.059 0.251 0.000 1.306 11 L HN 0.404 nan 8.230 nan 0.000 0.430 12 L N 2.307 123.593 121.223 0.106 0.000 2.410 12 L HA 0.558 4.921 4.340 0.037 0.000 0.270 12 L C -1.234 175.622 176.870 -0.023 0.000 0.983 12 L CA -0.107 54.761 54.840 0.046 0.000 0.822 12 L CB 1.954 43.940 42.059 -0.122 0.000 1.285 12 L HN 0.384 nan 8.230 nan 0.000 0.409 13 L N 6.263 127.475 121.223 -0.018 0.000 2.282 13 L HA 0.644 5.007 4.340 0.037 0.000 0.288 13 L C -0.221 176.544 176.870 -0.176 0.000 1.033 13 L CA -0.354 54.437 54.840 -0.080 0.000 0.807 13 L CB 1.307 43.353 42.059 -0.021 0.000 1.209 13 L HN 0.635 nan 8.230 nan 0.000 0.423 14 I N -0.037 120.367 120.570 -0.278 0.000 2.934 14 I HA 1.078 5.271 4.170 0.037 0.000 0.306 14 I C -0.148 175.508 176.117 -0.768 0.000 1.110 14 I CA -0.572 60.431 61.300 -0.495 0.000 1.019 14 I CB 2.533 40.285 38.000 -0.413 0.000 1.227 14 I HN 0.601 nan 8.210 nan 0.000 0.434 15 G N 2.188 110.138 108.800 -1.417 0.000 2.350 15 G HA2 0.138 4.121 3.960 0.037 0.000 0.305 15 G HA3 0.138 4.121 3.960 0.037 0.000 0.305 15 G C -1.933 172.637 174.900 -0.550 0.000 1.479 15 G CA -0.946 43.464 45.100 -1.149 0.000 0.949 15 G HN 0.750 nan 8.290 nan 0.000 0.651 16 D N 0.224 120.671 120.400 0.079 0.000 2.478 16 D HA 0.365 5.028 4.640 0.037 0.000 0.234 16 D C 1.127 177.527 176.300 0.167 0.000 1.154 16 D CA 0.765 54.966 54.000 0.334 0.000 0.874 16 D CB 1.237 42.243 40.800 0.342 0.000 1.198 16 D HN 0.496 nan 8.370 nan 0.000 0.455 17 S N 0.465 116.289 115.700 0.207 0.000 2.546 17 S HA 0.329 4.821 4.470 0.037 0.000 0.290 17 S C 1.303 175.974 174.600 0.118 0.000 1.290 17 S CA 0.682 58.970 58.200 0.146 0.000 1.069 17 S CB 0.035 63.343 63.200 0.180 0.000 0.846 17 S HN 0.694 nan 8.310 nan 0.000 0.495 18 G N 2.223 111.068 108.800 0.074 0.000 2.194 18 G HA2 -0.291 3.691 3.960 0.037 0.000 0.236 18 G HA3 -0.291 3.691 3.960 0.037 0.000 0.236 18 G C 0.795 175.728 174.900 0.055 0.000 0.987 18 G CA 0.525 45.665 45.100 0.067 0.000 0.635 18 G HN 1.719 nan 8.290 nan 0.000 0.520 19 V N -1.762 118.180 119.914 0.047 0.000 2.809 19 V HA 0.506 4.648 4.120 0.037 0.000 0.256 19 V C 1.929 178.027 176.094 0.007 0.000 1.080 19 V CA 1.990 64.313 62.300 0.038 0.000 1.102 19 V CB -0.188 31.661 31.823 0.044 0.000 0.705 19 V HN 2.305 nan 8.190 nan 0.000 0.475 20 G N -0.020 108.779 108.800 -0.002 0.000 2.145 20 G HA2 -0.186 3.796 3.960 0.037 0.000 0.145 20 G HA3 -0.186 3.796 3.960 0.037 0.000 0.145 20 G C 0.496 175.391 174.900 -0.008 0.000 1.017 20 G CA 0.252 45.353 45.100 0.002 0.000 0.682 20 G HN 0.475 nan 8.290 nan 0.000 0.504 21 K N 0.506 120.886 120.400 -0.033 0.000 2.032 21 K HA -0.043 4.300 4.320 0.037 0.000 0.209 21 K C 2.587 179.182 176.600 -0.008 0.000 1.048 21 K CA 1.779 58.047 56.287 -0.032 0.000 0.927 21 K CB -0.225 32.234 32.500 -0.068 0.000 0.712 21 K HN 0.297 nan 8.250 nan 0.000 0.441 22 S N 0.686 116.360 115.700 -0.043 0.000 2.383 22 S HA -0.128 4.364 4.470 0.037 0.000 0.227 22 S C 2.195 176.778 174.600 -0.030 0.000 1.026 22 S CA 0.963 59.129 58.200 -0.058 0.000 0.981 22 S CB -0.300 62.831 63.200 -0.115 0.000 0.818 22 S HN 0.358 nan 8.310 nan 0.000 0.472 23 C N 1.353 120.649 119.300 -0.006 0.000 2.440 23 C HA 0.081 4.563 4.460 0.037 0.000 0.278 23 C C 2.463 177.523 174.990 0.117 0.000 1.295 23 C CA 0.329 59.384 59.018 0.062 0.000 1.738 23 C CB -1.459 26.368 27.740 0.144 0.000 1.987 23 C HN 0.527 nan 8.230 nan 0.000 0.492 24 L N -0.020 121.270 121.223 0.112 0.000 2.056 24 L HA -0.139 4.224 4.340 0.037 0.000 0.207 24 L C 2.540 179.559 176.870 0.249 0.000 1.078 24 L CA 0.955 55.905 54.840 0.183 0.000 0.749 24 L CB -0.603 41.548 42.059 0.153 0.000 0.901 24 L HN 0.296 nan 8.230 nan 0.000 0.433 25 L N -0.388 120.929 121.223 0.157 0.000 2.056 25 L HA -0.191 4.171 4.340 0.037 0.000 0.207 25 L C 2.258 179.124 176.870 -0.007 0.000 1.078 25 L CA 1.607 56.475 54.840 0.048 0.000 0.749 25 L CB -0.565 41.493 42.059 -0.001 0.000 0.901 25 L HN 0.111 nan 8.230 nan 0.000 0.433 26 L N -0.432 120.789 121.223 -0.003 0.000 2.056 26 L HA -0.164 4.198 4.340 0.037 0.000 0.207 26 L C 2.726 179.595 176.870 -0.002 0.000 1.078 26 L CA 1.763 56.583 54.840 -0.033 0.000 0.749 26 L CB -0.684 41.350 42.059 -0.041 0.000 0.901 26 L HN 0.310 nan 8.230 nan 0.000 0.433 27 R N -0.937 119.607 120.500 0.073 0.000 2.073 27 R HA -0.237 4.125 4.340 0.037 0.000 0.234 27 R C 2.144 178.497 176.300 0.089 0.000 1.134 27 R CA 2.131 58.288 56.100 0.095 0.000 0.952 27 R CB -1.092 29.293 30.300 0.141 0.000 0.850 27 R HN 0.420 nan 8.270 nan 0.000 0.433 28 F N 0.413 120.317 119.950 -0.078 0.000 2.098 28 F HA 0.122 4.669 4.527 0.034 0.000 0.294 28 F C 2.010 177.675 175.800 -0.225 0.000 1.107 28 F CA 1.462 59.352 58.000 -0.182 0.000 1.234 28 F CB -0.895 37.794 39.000 -0.519 0.000 1.002 28 F HN 0.120 nan 8.300 nan 0.000 0.472 29 A N -0.302 122.313 122.820 -0.342 0.000 1.873 29 A HA -0.145 4.198 4.320 0.037 0.000 0.215 29 A C 1.595 178.987 177.584 -0.319 0.000 1.186 29 A CA 2.137 53.920 52.037 -0.423 0.000 0.616 29 A CB -0.802 18.032 19.000 -0.277 0.000 0.823 29 A HN 0.451 nan 8.150 nan 0.000 0.442 30 D N -1.733 118.545 120.400 -0.204 0.000 2.407 30 D HA 0.136 4.799 4.640 0.037 0.000 0.208 30 D C -0.231 176.004 176.300 -0.109 0.000 1.083 30 D CA 0.389 54.299 54.000 -0.150 0.000 0.844 30 D CB 0.241 40.971 40.800 -0.116 0.000 0.967 30 D HN 0.269 nan 8.370 nan 0.000 0.506 31 D N 0.459 120.802 120.400 -0.095 0.000 2.708 31 D HA -0.182 4.481 4.640 0.037 0.000 0.236 31 D C -0.656 175.637 176.300 -0.012 0.000 1.146 31 D CA 0.964 54.937 54.000 -0.044 0.000 0.662 31 D CB -0.906 39.859 40.800 -0.058 0.000 1.059 31 D HN 0.170 nan 8.370 nan 0.000 0.428 32 T N -0.316 114.241 114.554 0.006 0.000 2.883 32 T HA 0.619 4.992 4.350 0.037 0.000 0.296 32 T C -1.780 172.987 174.700 0.113 0.000 1.117 32 T CA -0.621 61.502 62.100 0.038 0.000 1.006 32 T CB 1.368 70.234 68.868 -0.003 0.000 1.191 32 T HN 0.120 nan 8.240 nan 0.000 0.508 33 Y N 1.014 121.299 120.300 -0.026 0.000 2.441 33 Y HA 0.601 5.173 4.550 0.037 0.000 0.334 33 Y C -0.687 175.201 175.900 -0.020 0.000 1.061 33 Y CA -0.446 57.641 58.100 -0.021 0.000 1.032 33 Y CB 2.239 40.691 38.460 -0.014 0.000 1.266 33 Y HN 0.697 nan 8.280 nan 0.000 0.441 34 T N 3.896 118.055 114.554 -0.658 0.000 2.906 34 T HA 0.308 4.681 4.350 0.037 0.000 0.295 34 T C 0.025 174.249 174.700 -0.793 0.000 1.061 34 T CA -0.515 61.262 62.100 -0.538 0.000 1.000 34 T CB 1.546 70.262 68.868 -0.253 0.000 1.103 34 T HN 0.800 nan 8.240 nan 0.000 0.486 35 E N 1.644 121.600 120.200 -0.406 0.000 2.478 35 E HA 0.141 4.514 4.350 0.037 0.000 0.194 35 E C 0.442 176.972 176.600 -0.117 0.000 1.045 35 E CA 0.078 56.344 56.400 -0.222 0.000 0.868 35 E CB 0.269 29.946 29.700 -0.038 0.000 0.885 35 E HN 0.520 nan 8.360 nan 0.000 0.505 36 S N 1.194 116.825 115.700 -0.115 0.000 2.560 36 S HA -0.012 4.480 4.470 0.037 0.000 0.284 36 S C -0.039 174.558 174.600 -0.006 0.000 1.327 36 S CA -0.254 57.926 58.200 -0.032 0.000 1.055 36 S CB 0.220 63.398 63.200 -0.037 0.000 0.868 36 S HN 0.203 nan 8.310 nan 0.000 0.506 37 Y N 3.009 123.275 120.300 -0.057 0.000 2.610 37 Y HA 0.208 4.781 4.550 0.039 0.000 0.332 37 Y C -0.101 175.770 175.900 -0.049 0.000 1.201 37 Y CA 0.258 58.333 58.100 -0.042 0.000 1.465 37 Y CB 0.174 38.623 38.460 -0.018 0.000 1.283 37 Y HN 0.483 nan 8.280 nan 0.000 0.563 38 I N 5.702 125.985 120.570 -0.479 0.000 2.355 38 I HA 0.175 4.368 4.170 0.037 0.000 0.288 38 I C -0.430 175.422 176.117 -0.440 0.000 0.999 38 I CA -0.437 60.671 61.300 -0.320 0.000 1.163 38 I CB 1.186 39.032 38.000 -0.257 0.000 1.316 38 I HN 0.521 nan 8.210 nan 0.000 0.454 39 S N 4.250 119.888 115.700 -0.104 0.000 2.400 39 S HA 0.214 4.706 4.470 0.037 0.000 0.295 39 S C 0.177 174.742 174.600 -0.059 0.000 1.113 39 S CA -0.535 57.692 58.200 0.044 0.000 1.064 39 S CB 0.240 63.556 63.200 0.194 0.000 0.990 39 S HN 0.534 nan 8.310 nan 0.000 0.502 40 T N 4.410 118.897 114.554 -0.113 0.000 2.794 40 T HA 0.339 4.712 4.350 0.037 0.000 0.304 40 T C 0.289 174.824 174.700 -0.274 0.000 0.973 40 T CA -0.259 61.743 62.100 -0.163 0.000 0.972 40 T CB -0.312 68.457 68.868 -0.165 0.000 0.952 40 T HN 0.471 nan 8.240 nan 0.000 0.509 41 I N 3.742 124.156 120.570 -0.259 0.000 2.313 41 I HA 0.406 4.598 4.170 0.037 0.000 0.286 41 I C 1.414 177.259 176.117 -0.453 0.000 1.091 41 I CA -0.195 60.890 61.300 -0.359 0.000 1.216 41 I CB -0.125 37.822 38.000 -0.088 0.000 1.434 41 I HN 0.891 nan 8.210 nan 0.000 0.487 42 G N 5.426 113.656 108.800 -0.949 0.000 4.026 42 G HA2 -0.260 3.723 3.960 0.037 0.000 0.309 42 G HA3 -0.260 3.723 3.960 0.037 0.000 0.309 42 G C 0.124 174.870 174.900 -0.255 0.000 1.411 42 G CA 0.266 45.066 45.100 -0.501 0.000 1.037 42 G HN 0.905 nan 8.290 nan 0.000 0.687 43 V N -1.686 118.142 119.914 -0.143 0.000 2.971 43 V HA 0.869 5.012 4.120 0.037 0.000 0.309 43 V C -1.526 174.553 176.094 -0.026 0.000 1.130 43 V CA -0.357 61.878 62.300 -0.109 0.000 0.964 43 V CB 2.125 33.791 31.823 -0.263 0.000 1.029 43 V HN 0.685 nan 8.190 nan 0.000 0.427 44 D N 2.396 122.787 120.400 -0.015 0.000 2.547 44 D HA 0.833 5.496 4.640 0.037 0.000 0.231 44 D C -0.815 175.450 176.300 -0.059 0.000 1.099 44 D CA 0.010 53.987 54.000 -0.037 0.000 0.901 44 D CB 2.304 43.036 40.800 -0.113 0.000 1.478 44 D HN 0.849 nan 8.370 nan 0.000 0.471 45 F N -1.779 117.910 119.950 -0.435 0.000 2.643 45 F HA 0.764 5.312 4.527 0.036 0.000 0.314 45 F C -1.066 174.459 175.800 -0.459 0.000 1.096 45 F CA -0.959 56.631 58.000 -0.684 0.000 0.953 45 F CB 1.824 39.863 39.000 -1.601 0.000 1.345 45 F HN -0.041 nan 8.300 nan 0.000 0.468 46 K N 2.417 122.533 120.400 -0.473 0.000 2.482 46 K HA 0.695 5.037 4.320 0.037 0.000 0.257 46 K C -1.370 175.092 176.600 -0.230 0.000 0.969 46 K CA -1.012 55.006 56.287 -0.447 0.000 0.842 46 K CB 3.325 35.636 32.500 -0.315 0.000 1.359 46 K HN 0.827 nan 8.250 nan 0.000 0.441 47 I N -1.601 118.842 120.570 -0.212 0.000 2.693 47 I HA 0.706 4.898 4.170 0.037 0.000 0.303 47 I C -0.897 175.121 176.117 -0.165 0.000 1.025 47 I CA -0.928 60.302 61.300 -0.117 0.000 1.086 47 I CB 2.181 40.142 38.000 -0.065 0.000 1.268 47 I HN 0.566 nan 8.210 nan 0.000 0.440 48 R N 2.493 122.909 120.500 -0.139 0.000 2.566 48 R HA 0.493 4.856 4.340 0.037 0.000 0.271 48 R C -1.591 174.635 176.300 -0.123 0.000 1.071 48 R CA -0.314 55.668 56.100 -0.197 0.000 0.915 48 R CB 2.392 32.451 30.300 -0.401 0.000 1.228 48 R HN 0.873 nan 8.270 nan 0.000 0.449 49 T N 5.444 119.923 114.554 -0.126 0.000 2.837 49 T HA 0.526 4.899 4.350 0.037 0.000 0.285 49 T C 0.038 174.701 174.700 -0.062 0.000 0.984 49 T CA -0.505 61.541 62.100 -0.090 0.000 1.049 49 T CB 0.612 69.436 68.868 -0.074 0.000 0.947 49 T HN 0.528 nan 8.240 nan 0.000 0.472 50 I N -0.957 119.597 120.570 -0.027 0.000 3.145 50 I HA 0.766 4.958 4.170 0.037 0.000 0.313 50 I C -0.963 175.159 176.117 0.007 0.000 1.122 50 I CA -1.174 60.131 61.300 0.008 0.000 0.987 50 I CB 2.309 40.353 38.000 0.073 0.000 1.236 50 I HN 0.237 nan 8.210 nan 0.000 0.453 51 E N 3.100 123.313 120.200 0.023 0.000 2.158 51 E HA 0.600 4.973 4.350 0.037 0.000 0.271 51 E C -1.557 175.070 176.600 0.045 0.000 0.911 51 E CA -0.623 55.793 56.400 0.026 0.000 0.767 51 E CB 2.672 32.384 29.700 0.019 0.000 1.120 51 E HN 0.468 nan 8.360 nan 0.000 0.405 52 L N 3.211 124.467 121.223 0.055 0.000 2.404 52 L HA 0.256 4.619 4.340 0.037 0.000 0.272 52 L C -0.914 176.001 176.870 0.074 0.000 0.980 52 L CA -0.221 54.662 54.840 0.072 0.000 0.836 52 L CB 1.136 43.251 42.059 0.093 0.000 1.238 52 L HN 0.401 nan 8.230 nan 0.000 0.408 53 D N 4.281 124.718 120.400 0.061 0.000 2.697 53 D HA -0.197 4.466 4.640 0.037 0.000 0.235 53 D C 1.214 177.549 176.300 0.057 0.000 1.167 53 D CA 1.524 55.559 54.000 0.057 0.000 0.656 53 D CB -0.968 39.871 40.800 0.065 0.000 1.025 53 D HN 1.126 nan 8.370 nan 0.000 0.419 54 G N -1.172 107.655 108.800 0.045 0.000 2.189 54 G HA2 -0.362 3.620 3.960 0.037 0.000 0.267 54 G HA3 -0.362 3.620 3.960 0.037 0.000 0.267 54 G C 0.300 175.221 174.900 0.036 0.000 0.975 54 G CA 0.730 45.852 45.100 0.036 0.000 0.644 54 G HN 0.401 nan 8.290 nan 0.000 0.537 55 K N 0.671 121.106 120.400 0.058 0.000 2.207 55 K HA 0.590 4.933 4.320 0.037 0.000 0.255 55 K C -0.139 176.481 176.600 0.033 0.000 0.941 55 K CA -0.367 55.953 56.287 0.054 0.000 0.825 55 K CB 1.547 34.148 32.500 0.169 0.000 1.119 55 K HN 0.081 nan 8.250 nan 0.000 0.430 56 T N 3.183 117.737 114.554 -0.001 0.000 2.743 56 T HA 0.497 4.869 4.350 0.037 0.000 0.293 56 T C 0.383 175.082 174.700 -0.002 0.000 0.945 56 T CA -0.383 61.720 62.100 0.004 0.000 1.030 56 T CB 0.245 69.122 68.868 0.016 0.000 0.912 56 T HN 0.298 nan 8.240 nan 0.000 0.483 57 I N 3.168 123.707 120.570 -0.051 0.000 2.418 57 I HA 0.388 4.581 4.170 0.037 0.000 0.287 57 I C 0.084 176.084 176.117 -0.195 0.000 1.008 57 I CA -0.946 60.246 61.300 -0.180 0.000 1.104 57 I CB 1.977 39.776 38.000 -0.335 0.000 1.264 57 I HN 0.378 nan 8.210 nan 0.000 0.438 58 K N 7.589 127.813 120.400 -0.294 0.000 2.248 58 K HA 0.529 4.872 4.320 0.037 0.000 0.281 58 K C -1.197 175.289 176.600 -0.190 0.000 1.054 58 K CA -0.459 55.628 56.287 -0.333 0.000 0.903 58 K CB 0.800 32.859 32.500 -0.735 0.000 1.077 58 K HN 0.594 nan 8.250 nan 0.000 0.474 59 L N 4.607 125.793 121.223 -0.062 0.000 2.264 59 L HA 0.291 4.654 4.340 0.037 0.000 0.289 59 L C -0.046 176.863 176.870 0.066 0.000 1.044 59 L CA -0.475 54.411 54.840 0.076 0.000 0.807 59 L CB 1.408 43.567 42.059 0.166 0.000 1.192 59 L HN 0.647 nan 8.230 nan 0.000 0.425 60 Q N 4.753 124.631 119.800 0.131 0.000 2.368 60 Q HA 0.542 4.904 4.340 0.037 0.000 0.263 60 Q C -1.257 174.801 176.000 0.097 0.000 1.009 60 Q CA -0.477 55.386 55.803 0.099 0.000 0.818 60 Q CB 1.402 30.233 28.738 0.155 0.000 1.239 60 Q HN 0.609 nan 8.270 nan 0.000 0.464 61 I N 3.834 124.377 120.570 -0.045 0.000 2.382 61 I HA 0.350 4.543 4.170 0.037 0.000 0.286 61 I C -1.113 174.921 176.117 -0.139 0.000 1.002 61 I CA -0.699 60.613 61.300 0.020 0.000 1.135 61 I CB 0.966 38.985 38.000 0.032 0.000 1.288 61 I HN 0.540 nan 8.210 nan 0.000 0.448 62 W N 4.834 126.168 121.300 0.058 0.000 2.391 62 W HA 0.373 5.052 4.660 0.033 0.000 0.311 62 W C -0.112 176.366 176.519 -0.067 0.000 1.087 62 W CA -0.276 57.056 57.345 -0.020 0.000 1.209 62 W CB 1.013 30.393 29.460 -0.135 0.000 1.273 62 W HN 0.317 nan 8.180 nan 0.000 0.482 63 D N 2.261 122.705 120.400 0.073 0.000 2.256 63 D HA 0.333 4.995 4.640 0.037 0.000 0.240 63 D C -0.269 176.012 176.300 -0.031 0.000 1.062 63 D CA -0.303 53.699 54.000 0.002 0.000 0.832 63 D CB 1.159 41.936 40.800 -0.038 0.000 1.135 63 D HN 0.271 nan 8.370 nan 0.000 0.484 64 T N 0.584 115.109 114.554 -0.049 0.000 2.902 64 T HA 0.740 5.113 4.350 0.037 0.000 0.283 64 T C 0.289 174.960 174.700 -0.049 0.000 1.009 64 T CA -0.997 61.077 62.100 -0.044 0.000 1.051 64 T CB 1.521 70.392 68.868 0.004 0.000 0.999 64 T HN 0.430 nan 8.240 nan 0.000 0.474 65 A N 1.420 124.210 122.820 -0.050 0.000 2.450 65 A HA 0.568 4.910 4.320 0.037 0.000 0.255 65 A C 1.526 179.214 177.584 0.173 0.000 1.096 65 A CA -0.183 51.859 52.037 0.008 0.000 0.778 65 A CB -0.275 18.654 19.000 -0.119 0.000 1.031 65 A HN 1.186 nan 8.150 nan 0.000 0.494 66 G N 1.280 110.187 108.800 0.178 0.000 2.511 66 G HA2 0.032 4.014 3.960 0.037 0.000 0.217 66 G HA3 0.032 4.014 3.960 0.037 0.000 0.217 66 G C 0.669 175.805 174.900 0.393 0.000 1.133 66 G CA 0.125 45.391 45.100 0.276 0.000 0.792 66 G HN 0.808 nan 8.290 nan 0.000 0.539 67 Q N 0.051 120.069 119.800 0.363 0.000 2.337 67 Q HA 0.166 4.528 4.340 0.037 0.000 0.270 67 Q C 1.178 177.329 176.000 0.252 0.000 1.002 67 Q CA -0.171 55.811 55.803 0.298 0.000 0.888 67 Q CB 1.248 30.144 28.738 0.264 0.000 1.222 67 Q HN 0.306 nan 8.270 nan 0.000 0.400 68 E N 2.961 123.244 120.200 0.139 0.000 2.209 68 E HA -0.248 4.125 4.350 0.037 0.000 0.196 68 E C 1.588 178.190 176.600 0.003 0.000 0.993 68 E CA 1.665 58.114 56.400 0.082 0.000 0.819 68 E CB 0.066 29.784 29.700 0.031 0.000 0.745 68 E HN 0.621 nan 8.360 nan 0.000 0.477 69 R N -0.762 119.660 120.500 -0.130 0.000 2.249 69 R HA -0.101 4.262 4.340 0.037 0.000 0.230 69 R C 1.106 177.192 176.300 -0.356 0.000 1.121 69 R CA 1.577 57.492 56.100 -0.308 0.000 0.997 69 R CB -0.595 29.428 30.300 -0.462 0.000 0.867 69 R HN 0.235 nan 8.270 nan 0.000 0.465 70 F N 0.123 120.126 119.950 0.088 0.000 2.653 70 F HA 0.353 4.903 4.527 0.038 0.000 0.304 70 F C 2.275 178.130 175.800 0.092 0.000 1.092 70 F CA -0.789 57.267 58.000 0.092 0.000 1.279 70 F CB 0.167 39.230 39.000 0.106 0.000 1.044 70 F HN -0.096 nan 8.300 nan 0.000 0.564 71 R N 0.475 121.093 120.500 0.196 0.000 2.119 71 R HA -0.176 4.187 4.340 0.037 0.000 0.246 71 R C 1.792 178.126 176.300 0.057 0.000 1.146 71 R CA 2.141 58.315 56.100 0.123 0.000 0.962 71 R CB -0.611 29.736 30.300 0.079 0.000 0.863 71 R HN 0.161 nan 8.270 nan 0.000 0.442 72 T N 1.533 116.129 114.554 0.070 0.000 2.607 72 T HA -0.198 4.174 4.350 0.037 0.000 0.267 72 T C 1.794 176.524 174.700 0.051 0.000 1.049 72 T CA 1.727 63.851 62.100 0.039 0.000 1.162 72 T CB -0.269 68.632 68.868 0.056 0.000 0.863 72 T HN 0.355 nan 8.240 nan 0.000 0.424 73 I N 0.948 121.602 120.570 0.140 0.000 2.179 73 I HA -0.226 3.966 4.170 0.037 0.000 0.242 73 I C 2.666 178.931 176.117 0.248 0.000 1.088 73 I CA 1.968 63.383 61.300 0.192 0.000 1.357 73 I CB -0.321 37.821 38.000 0.236 0.000 1.051 73 I HN 0.435 nan 8.210 nan 0.000 0.409 74 T N -1.924 112.768 114.554 0.230 0.000 2.904 74 T HA -0.107 4.266 4.350 0.037 0.000 0.267 74 T C 2.017 176.878 174.700 0.269 0.000 1.059 74 T CA 1.094 63.368 62.100 0.290 0.000 1.137 74 T CB -0.822 68.218 68.868 0.286 0.000 0.879 74 T HN 0.545 nan 8.240 nan 0.000 0.467 75 S N 2.557 118.216 115.700 -0.067 0.000 2.419 75 S HA -0.133 4.359 4.470 0.037 0.000 0.233 75 S C 2.262 176.614 174.600 -0.412 0.000 1.016 75 S CA 1.211 59.020 58.200 -0.652 0.000 0.974 75 S CB -1.029 61.492 63.200 -1.132 0.000 0.786 75 S HN 0.767 nan 8.310 nan 0.000 0.492 76 S N -0.212 115.376 115.700 -0.187 0.000 2.515 76 S HA 0.077 4.569 4.470 0.037 0.000 0.231 76 S C 1.257 175.669 174.600 -0.313 0.000 0.987 76 S CA 0.071 58.120 58.200 -0.251 0.000 0.936 76 S CB -0.795 62.221 63.200 -0.308 0.000 0.766 76 S HN 0.630 nan 8.310 nan 0.000 0.528 77 Y N -0.306 119.961 120.300 -0.056 0.000 2.482 77 Y HA 0.329 4.900 4.550 0.036 0.000 0.270 77 Y C 1.542 177.412 175.900 -0.050 0.000 1.152 77 Y CA -0.279 57.727 58.100 -0.155 0.000 1.292 77 Y CB -0.220 38.100 38.460 -0.234 0.000 1.070 77 Y HN 0.199 nan 8.280 nan 0.000 0.528 78 Y N -0.222 120.057 120.300 -0.034 0.000 2.263 78 Y HA -0.140 4.433 4.550 0.039 0.000 0.292 78 Y C 2.580 178.470 175.900 -0.015 0.000 1.130 78 Y CA 1.025 59.134 58.100 0.014 0.000 1.179 78 Y CB -0.436 38.078 38.460 0.090 0.000 0.998 78 Y HN -0.015 nan 8.280 nan 0.000 0.532 79 R N -0.127 120.455 120.500 0.136 0.000 2.096 79 R HA -0.119 4.244 4.340 0.037 0.000 0.235 79 R C 2.130 178.409 176.300 -0.034 0.000 1.127 79 R CA 1.486 57.619 56.100 0.055 0.000 0.968 79 R CB -0.676 29.634 30.300 0.017 0.000 0.861 79 R HN 0.399 nan 8.270 nan 0.000 0.440 80 G N -0.541 108.195 108.800 -0.108 0.000 2.985 80 G HA2 0.182 4.164 3.960 0.037 0.000 0.209 80 G HA3 0.182 4.164 3.960 0.037 0.000 0.209 80 G C 0.036 174.739 174.900 -0.328 0.000 1.165 80 G CA 0.224 45.209 45.100 -0.193 0.000 0.776 80 G HN 0.424 nan 8.290 nan 0.000 0.541 81 A N 0.369 123.044 122.820 -0.241 0.000 2.450 81 A HA 0.434 4.776 4.320 0.037 0.000 0.255 81 A C 1.026 178.428 177.584 -0.304 0.000 1.096 81 A CA -0.323 51.562 52.037 -0.253 0.000 0.778 81 A CB 0.247 19.172 19.000 -0.125 0.000 1.031 81 A HN 0.413 nan 8.150 nan 0.000 0.494 82 H N 1.992 121.061 119.070 -0.002 0.000 2.497 82 H HA 0.170 4.757 4.556 0.051 0.000 0.282 82 H C 1.068 176.343 175.328 -0.088 0.000 1.003 82 H CA 1.113 57.120 56.048 -0.069 0.000 1.307 82 H CB 0.386 30.064 29.762 -0.139 0.000 1.437 82 H HN 0.720 nan 8.280 nan 0.000 0.544 83 G N 0.317 109.136 108.800 0.031 0.000 2.719 83 G HA2 0.551 4.533 3.960 0.037 0.000 0.298 83 G HA3 0.551 4.533 3.960 0.037 0.000 0.298 83 G C -1.157 173.737 174.900 -0.010 0.000 1.411 83 G CA -0.565 44.536 45.100 0.002 0.000 0.991 83 G HN 0.062 nan 8.290 nan 0.000 0.509 84 I N 1.978 122.529 120.570 -0.031 0.000 2.439 84 I HA 0.367 4.560 4.170 0.037 0.000 0.285 84 I C -0.520 175.563 176.117 -0.057 0.000 1.021 84 I CA -0.633 60.630 61.300 -0.061 0.000 1.091 84 I CB 2.123 40.074 38.000 -0.082 0.000 1.242 84 I HN 0.214 nan 8.210 nan 0.000 0.439 85 I N 6.794 127.313 120.570 -0.084 0.000 2.312 85 I HA 0.287 4.480 4.170 0.037 0.000 0.290 85 I C -0.316 175.739 176.117 -0.104 0.000 1.008 85 I CA -0.746 60.486 61.300 -0.112 0.000 1.226 85 I CB 1.521 39.402 38.000 -0.197 0.000 1.371 85 I HN 0.206 nan 8.210 nan 0.000 0.468 86 V N 7.762 127.649 119.914 -0.045 0.000 2.370 86 V HA 0.326 4.469 4.120 0.037 0.000 0.279 86 V C 0.123 176.226 176.094 0.014 0.000 1.029 86 V CA -0.560 61.723 62.300 -0.028 0.000 0.870 86 V CB 1.609 33.487 31.823 0.093 0.000 0.984 86 V HN 0.387 nan 8.190 nan 0.000 0.451 87 V N 6.335 126.211 119.914 -0.064 0.000 2.513 87 V HA 0.592 4.735 4.120 0.037 0.000 0.299 87 V C -0.551 175.596 176.094 0.088 0.000 1.035 87 V CA -0.674 61.608 62.300 -0.031 0.000 0.889 87 V CB 1.508 33.266 31.823 -0.109 0.000 0.988 87 V HN 0.870 nan 8.190 nan 0.000 0.440 88 Y N 0.955 121.304 120.300 0.082 0.000 2.662 88 Y HA 0.840 5.412 4.550 0.037 0.000 0.335 88 Y C -0.814 175.154 175.900 0.114 0.000 1.066 88 Y CA -1.564 56.615 58.100 0.132 0.000 1.116 88 Y CB 1.500 40.101 38.460 0.235 0.000 1.308 88 Y HN 0.520 nan 8.280 nan 0.000 0.502 89 D N 1.129 121.676 120.400 0.245 0.000 2.344 89 D HA 0.182 4.845 4.640 0.037 0.000 0.239 89 D C 0.857 177.301 176.300 0.241 0.000 1.064 89 D CA -0.579 53.486 54.000 0.108 0.000 0.829 89 D CB 2.106 42.984 40.800 0.129 0.000 1.129 89 D HN 0.734 nan 8.370 nan 0.000 0.506 90 V N 2.261 122.229 119.914 0.090 0.000 3.026 90 V HA -0.115 4.027 4.120 0.037 0.000 0.265 90 V C 1.513 177.695 176.094 0.146 0.000 1.121 90 V CA 2.177 64.592 62.300 0.192 0.000 1.142 90 V CB -1.365 30.512 31.823 0.090 0.000 0.730 90 V HN 0.695 nan 8.190 nan 0.000 0.503 91 T N -3.275 111.347 114.554 0.113 0.000 3.107 91 T HA 0.173 4.546 4.350 0.037 0.000 0.249 91 T C 0.293 175.053 174.700 0.100 0.000 1.096 91 T CA 0.606 62.758 62.100 0.087 0.000 1.012 91 T CB -0.314 68.592 68.868 0.064 0.000 0.977 91 T HN 0.573 nan 8.240 nan 0.000 0.527 92 D N 0.579 121.065 120.400 0.143 0.000 2.421 92 D HA 0.310 4.973 4.640 0.037 0.000 0.254 92 D C 0.889 177.287 176.300 0.164 0.000 1.238 92 D CA -0.470 53.613 54.000 0.139 0.000 0.919 92 D CB 1.773 42.659 40.800 0.143 0.000 1.152 92 D HN -0.017 nan 8.370 nan 0.000 0.552 93 Q N 2.618 122.488 119.800 0.118 0.000 2.119 93 Q HA -0.168 4.195 4.340 0.037 0.000 0.201 93 Q C 1.450 177.523 176.000 0.121 0.000 0.972 93 Q CA 1.766 57.635 55.803 0.111 0.000 0.847 93 Q CB 0.091 28.867 28.738 0.064 0.000 0.903 93 Q HN 0.545 nan 8.270 nan 0.000 0.433 94 E N -0.230 120.030 120.200 0.099 0.000 2.110 94 E HA -0.163 4.210 4.350 0.037 0.000 0.193 94 E C 1.788 178.456 176.600 0.113 0.000 0.988 94 E CA 1.672 58.121 56.400 0.082 0.000 0.804 94 E CB -0.400 29.345 29.700 0.074 0.000 0.745 94 E HN 0.489 nan 8.360 nan 0.000 0.458 95 S N -0.990 114.813 115.700 0.171 0.000 2.402 95 S HA -0.201 4.292 4.470 0.037 0.000 0.229 95 S C 2.109 176.842 174.600 0.222 0.000 1.021 95 S CA 1.011 59.352 58.200 0.236 0.000 0.974 95 S CB -0.690 62.679 63.200 0.281 0.000 0.800 95 S HN 0.506 nan 8.310 nan 0.000 0.484 96 Y N 2.370 122.681 120.300 0.019 0.000 2.243 96 Y HA 0.310 4.882 4.550 0.036 0.000 0.293 96 Y C 2.583 178.363 175.900 -0.199 0.000 1.124 96 Y CA 0.511 58.456 58.100 -0.257 0.000 1.159 96 Y CB -0.888 37.285 38.460 -0.479 0.000 1.008 96 Y HN 0.311 nan 8.280 nan 0.000 0.527 97 A N 0.511 123.233 122.820 -0.164 0.000 1.933 97 A HA -0.207 4.136 4.320 0.037 0.000 0.218 97 A C 1.870 179.322 177.584 -0.221 0.000 1.175 97 A CA 1.868 53.770 52.037 -0.225 0.000 0.628 97 A CB -0.686 18.268 19.000 -0.077 0.000 0.814 97 A HN 0.553 nan 8.150 nan 0.000 0.444 98 N N -0.007 118.638 118.700 -0.091 0.000 2.515 98 N HA -0.032 4.731 4.740 0.037 0.000 0.185 98 N C 1.474 177.007 175.510 0.038 0.000 1.109 98 N CA 0.839 53.861 53.050 -0.047 0.000 0.903 98 N CB -0.234 38.293 38.487 0.067 0.000 0.969 98 N HN 0.263 nan 8.380 nan 0.000 0.450 99 V N 1.469 121.382 119.914 -0.002 0.000 2.324 99 V HA -0.259 3.883 4.120 0.037 0.000 0.250 99 V C 2.204 178.338 176.094 0.066 0.000 1.060 99 V CA 1.538 63.895 62.300 0.095 0.000 1.042 99 V CB -0.288 31.437 31.823 -0.164 0.000 0.650 99 V HN 0.336 nan 8.190 nan 0.000 0.450 100 K N -0.510 119.815 120.400 -0.125 0.000 2.152 100 K HA -0.227 4.116 4.320 0.037 0.000 0.206 100 K C 2.238 178.824 176.600 -0.024 0.000 1.048 100 K CA 1.579 57.835 56.287 -0.051 0.000 0.933 100 K CB -0.188 32.227 32.500 -0.142 0.000 0.721 100 K HN 0.594 nan 8.250 nan 0.000 0.447 101 Q N -0.673 119.064 119.800 -0.105 0.000 2.083 101 Q HA -0.142 4.220 4.340 0.037 0.000 0.198 101 Q C 1.951 177.847 176.000 -0.174 0.000 0.969 101 Q CA 1.353 57.037 55.803 -0.197 0.000 0.838 101 Q CB -0.129 28.404 28.738 -0.341 0.000 0.900 101 Q HN 0.419 nan 8.270 nan 0.000 0.436 102 W N 0.992 122.335 121.300 0.071 0.000 2.342 102 W HA -0.165 4.518 4.660 0.038 0.000 0.297 102 W C 1.875 178.484 176.519 0.149 0.000 1.213 102 W CA 0.461 57.886 57.345 0.133 0.000 1.251 102 W CB -0.190 29.349 29.460 0.131 0.000 1.136 102 W HN 0.112 nan 8.180 nan 0.000 0.526 103 L N -0.024 121.388 121.223 0.314 0.000 2.141 103 L HA -0.230 4.132 4.340 0.037 0.000 0.209 103 L C 2.465 179.427 176.870 0.154 0.000 1.094 103 L CA 1.211 56.187 54.840 0.226 0.000 0.763 103 L CB -0.824 41.354 42.059 0.198 0.000 0.908 103 L HN 0.117 nan 8.230 nan 0.000 0.437 104 Q N -0.374 119.481 119.800 0.092 0.000 2.119 104 Q HA -0.182 4.181 4.340 0.037 0.000 0.201 104 Q C 2.073 178.089 176.000 0.027 0.000 0.972 104 Q CA 1.065 56.885 55.803 0.028 0.000 0.847 104 Q CB 0.004 28.721 28.738 -0.034 0.000 0.903 104 Q HN 0.468 nan 8.270 nan 0.000 0.433 105 E N 0.725 120.982 120.200 0.094 0.000 2.106 105 E HA -0.144 4.229 4.350 0.037 0.000 0.192 105 E C 2.026 178.769 176.600 0.238 0.000 0.984 105 E CA 0.811 57.290 56.400 0.133 0.000 0.806 105 E CB -0.126 29.742 29.700 0.280 0.000 0.750 105 E HN 0.450 nan 8.360 nan 0.000 0.458 106 I N 1.696 122.490 120.570 0.373 0.000 2.179 106 I HA -0.255 3.938 4.170 0.037 0.000 0.242 106 I C 2.017 178.256 176.117 0.203 0.000 1.088 106 I CA 1.111 62.646 61.300 0.391 0.000 1.357 106 I CB -0.300 37.877 38.000 0.296 0.000 1.051 106 I HN -0.047 nan 8.210 nan 0.000 0.409 107 D N 0.549 121.016 120.400 0.111 0.000 2.133 107 D HA -0.238 4.425 4.640 0.037 0.000 0.195 107 D C 2.211 178.494 176.300 -0.029 0.000 0.997 107 D CA 1.332 55.353 54.000 0.034 0.000 0.840 107 D CB -0.232 40.572 40.800 0.007 0.000 0.947 107 D HN 0.328 nan 8.370 nan 0.000 0.452 108 R N -0.837 119.594 120.500 -0.115 0.000 2.075 108 R HA -0.091 4.271 4.340 0.037 0.000 0.226 108 R C 1.726 177.844 176.300 -0.303 0.000 1.114 108 R CA 1.027 56.942 56.100 -0.309 0.000 0.972 108 R CB -0.027 29.920 30.300 -0.588 0.000 0.869 108 R HN 0.257 nan 8.270 nan 0.000 0.437 109 Y N -1.127 119.148 120.300 -0.042 0.000 2.498 109 Y HA 0.376 4.947 4.550 0.036 0.000 0.259 109 Y C 1.251 177.182 175.900 0.053 0.000 1.086 109 Y CA -0.144 57.923 58.100 -0.056 0.000 1.287 109 Y CB 0.844 39.153 38.460 -0.252 0.000 1.146 109 Y HN 0.202 nan 8.280 nan 0.000 0.523 110 A N -0.034 122.930 122.820 0.239 0.000 3.411 110 A HA 0.618 4.960 4.320 0.037 0.000 0.197 110 A C 0.365 178.008 177.584 0.098 0.000 1.630 110 A CA 0.294 52.442 52.037 0.185 0.000 1.807 110 A CB -0.336 18.795 19.000 0.218 0.000 1.519 110 A HN 0.090 nan 8.150 nan 0.000 0.502 114 V N 1.878 121.801 119.914 0.014 0.000 2.686 114 V HA 0.326 4.468 4.120 0.037 0.000 0.295 114 V C -0.032 176.060 176.094 -0.004 0.000 1.057 114 V CA -0.389 61.917 62.300 0.009 0.000 1.012 114 V CB 1.056 32.893 31.823 0.022 0.000 1.006 114 V HN 0.589 nan 8.190 nan 0.000 0.477 115 N N 5.330 124.018 118.700 -0.020 0.000 2.483 115 N HA 0.200 4.962 4.740 0.037 0.000 0.264 115 N C -0.667 174.831 175.510 -0.020 0.000 1.197 115 N CA 0.315 53.347 53.050 -0.030 0.000 0.927 115 N CB 0.711 39.165 38.487 -0.054 0.000 1.065 115 N HN 0.623 nan 8.380 nan 0.000 0.461 116 K N 1.323 121.714 120.400 -0.015 0.000 2.340 116 K HA 0.621 4.963 4.320 0.037 0.000 0.244 116 K C -1.008 175.585 176.600 -0.011 0.000 0.973 116 K CA -0.820 55.462 56.287 -0.007 0.000 0.828 116 K CB 2.209 34.717 32.500 0.013 0.000 1.226 116 K HN 0.262 nan 8.250 nan 0.000 0.437 117 L N 1.734 122.951 121.223 -0.011 0.000 2.455 117 L HA 0.490 4.853 4.340 0.037 0.000 0.264 117 L C -2.072 174.822 176.870 0.039 0.000 0.968 117 L CA -0.843 53.991 54.840 -0.010 0.000 0.827 117 L CB 1.856 43.862 42.059 -0.089 0.000 1.317 117 L HN 0.561 nan 8.230 nan 0.000 0.407 118 L N 5.316 126.623 121.223 0.140 0.000 2.296 118 L HA 0.769 5.131 4.340 0.037 0.000 0.286 118 L C -1.228 175.795 176.870 0.254 0.000 1.023 118 L CA -0.197 54.813 54.840 0.283 0.000 0.812 118 L CB 1.673 44.019 42.059 0.478 0.000 1.223 118 L HN 0.464 nan 8.230 nan 0.000 0.421 119 V N 4.468 124.459 119.914 0.127 0.000 2.487 119 V HA 0.634 4.777 4.120 0.037 0.000 0.298 119 V C 0.469 176.426 176.094 -0.229 0.000 1.028 119 V CA -0.500 61.736 62.300 -0.106 0.000 0.860 119 V CB 1.577 33.272 31.823 -0.214 0.000 0.991 119 V HN 0.890 nan 8.190 nan 0.000 0.427 120 G N 3.036 111.596 108.800 -0.400 0.000 2.404 120 G HA2 0.400 4.383 3.960 0.037 0.000 0.316 120 G HA3 0.400 4.383 3.960 0.037 0.000 0.316 120 G C -0.388 174.222 174.900 -0.484 0.000 1.074 120 G CA -0.300 44.238 45.100 -0.936 0.000 0.989 120 G HN 0.625 nan 8.290 nan 0.000 0.430 121 N N 1.231 119.686 118.700 -0.408 0.000 2.458 121 N HA 0.345 5.107 4.740 0.037 0.000 0.271 121 N C 0.547 175.975 175.510 -0.137 0.000 1.210 121 N CA -0.526 52.396 53.050 -0.214 0.000 0.978 121 N CB 0.560 38.958 38.487 -0.147 0.000 1.206 121 N HN 0.513 nan 8.380 nan 0.000 0.536 122 K N -0.990 119.356 120.400 -0.091 0.000 3.299 122 K HA -0.150 4.193 4.320 0.037 0.000 0.284 122 K C 0.418 176.987 176.600 -0.052 0.000 1.235 122 K CA 0.744 56.998 56.287 -0.054 0.000 0.833 122 K CB -2.379 30.112 32.500 -0.014 0.000 1.330 122 K HN 0.639 nan 8.250 nan 0.000 0.510 123 S N 0.393 116.050 115.700 -0.072 0.000 2.469 123 S HA -0.170 4.323 4.470 0.037 0.000 0.238 123 S C 1.478 176.053 174.600 -0.042 0.000 0.998 123 S CA 1.310 59.477 58.200 -0.055 0.000 0.957 123 S CB -0.183 62.974 63.200 -0.072 0.000 0.764 123 S HN 0.504 nan 8.310 nan 0.000 0.514 124 D N 1.585 121.953 120.400 -0.053 0.000 2.269 124 D HA -0.090 4.572 4.640 0.037 0.000 0.208 124 D C 0.927 177.210 176.300 -0.028 0.000 0.963 124 D CA 0.395 54.367 54.000 -0.047 0.000 0.864 124 D CB -0.370 40.387 40.800 -0.072 0.000 0.936 124 D HN 0.448 nan 8.370 nan 0.000 0.505 125 L N 2.099 123.311 121.223 -0.018 0.000 2.533 125 L HA 0.053 4.415 4.340 0.037 0.000 0.239 125 L C 2.053 178.926 176.870 0.004 0.000 1.376 125 L CA -0.258 54.581 54.840 -0.001 0.000 1.240 125 L CB -0.062 42.003 42.059 0.010 0.000 1.487 125 L HN 0.022 nan 8.230 nan 0.000 0.419 126 T N -0.957 113.597 114.554 0.000 0.000 2.788 126 T HA -0.178 4.194 4.350 0.037 0.000 0.268 126 T C 1.892 176.597 174.700 0.008 0.000 1.044 126 T CA 2.185 64.287 62.100 0.003 0.000 1.139 126 T CB 0.022 68.889 68.868 -0.001 0.000 0.867 126 T HN 0.649 nan 8.240 nan 0.000 0.454 127 T N -1.585 112.974 114.554 0.009 0.000 3.113 127 T HA 0.219 4.592 4.350 0.037 0.000 0.256 127 T C 1.640 176.350 174.700 0.016 0.000 1.131 127 T CA 0.252 62.359 62.100 0.011 0.000 1.074 127 T CB -0.018 68.856 68.868 0.010 0.000 0.944 127 T HN 0.227 nan 8.240 nan 0.000 0.516 128 K N 0.624 121.036 120.400 0.019 0.000 2.374 128 K HA 0.268 4.610 4.320 0.037 0.000 0.202 128 K C 0.556 177.175 176.600 0.031 0.000 1.040 128 K CA -0.150 56.153 56.287 0.026 0.000 1.085 128 K CB 0.564 33.081 32.500 0.029 0.000 0.873 128 K HN 0.416 nan 8.250 nan 0.000 0.539 129 K N 1.857 122.274 120.400 0.028 0.000 2.448 129 K HA 0.014 4.356 4.320 0.037 0.000 0.278 129 K C 0.978 177.597 176.600 0.031 0.000 1.009 129 K CA 0.138 56.447 56.287 0.035 0.000 0.995 129 K CB 0.716 33.234 32.500 0.030 0.000 0.917 129 K HN -0.097 nan 8.250 nan 0.000 0.481 130 V N 1.159 121.097 119.914 0.039 0.000 3.480 130 V HA 0.172 4.314 4.120 0.037 0.000 0.263 130 V C -0.010 176.082 176.094 -0.004 0.000 1.442 130 V CA -0.322 61.991 62.300 0.021 0.000 1.053 130 V CB 0.806 32.647 31.823 0.030 0.000 0.846 130 V HN 0.321 nan 8.190 nan 0.000 0.440 131 V N 3.348 123.265 119.914 0.004 0.000 2.385 131 V HA 0.361 4.504 4.120 0.037 0.000 0.269 131 V C -0.055 175.988 176.094 -0.084 0.000 1.043 131 V CA -0.202 62.039 62.300 -0.099 0.000 0.906 131 V CB 0.893 32.648 31.823 -0.114 0.000 0.995 131 V HN 0.459 nan 8.190 nan 0.000 0.467 132 D N 4.324 124.646 120.400 -0.132 0.000 2.383 132 D HA -0.011 4.651 4.640 0.037 0.000 0.252 132 D C 1.118 177.367 176.300 -0.085 0.000 1.166 132 D CA -0.204 53.750 54.000 -0.077 0.000 0.879 132 D CB 1.062 41.817 40.800 -0.076 0.000 1.164 132 D HN 0.710 nan 8.370 nan 0.000 0.462 133 N N 2.319 121.030 118.700 0.019 0.000 2.381 133 N HA -0.156 4.606 4.740 0.037 0.000 0.182 133 N C 1.221 176.729 175.510 -0.003 0.000 1.025 133 N CA 1.052 54.158 53.050 0.093 0.000 0.888 133 N CB -0.447 38.197 38.487 0.261 0.000 0.965 133 N HN 0.245 nan 8.380 nan 0.000 0.438 134 T N -0.087 114.458 114.554 -0.016 0.000 2.708 134 T HA -0.109 4.263 4.350 0.037 0.000 0.266 134 T C 1.647 176.301 174.700 -0.077 0.000 1.037 134 T CA 2.013 64.097 62.100 -0.027 0.000 1.146 134 T CB -0.759 68.101 68.868 -0.013 0.000 0.865 134 T HN 0.373 nan 8.240 nan 0.000 0.435 135 T N 2.146 116.632 114.554 -0.113 0.000 2.665 135 T HA -0.115 4.258 4.350 0.037 0.000 0.268 135 T C 2.384 177.000 174.700 -0.140 0.000 1.035 135 T CA 1.359 63.383 62.100 -0.127 0.000 1.151 135 T CB -0.610 68.138 68.868 -0.200 0.000 0.862 135 T HN 0.450 nan 8.240 nan 0.000 0.438 136 A N 1.519 124.143 122.820 -0.327 0.000 1.873 136 A HA -0.091 4.252 4.320 0.037 0.000 0.215 136 A C 2.193 179.439 177.584 -0.563 0.000 1.186 136 A CA 2.077 53.865 52.037 -0.414 0.000 0.616 136 A CB -0.541 18.099 19.000 -0.601 0.000 0.823 136 A HN 0.397 nan 8.150 nan 0.000 0.442 137 K N 0.473 120.476 120.400 -0.662 0.000 2.026 137 K HA -0.156 4.187 4.320 0.037 0.000 0.208 137 K C 1.790 178.327 176.600 -0.104 0.000 1.048 137 K CA 2.127 58.209 56.287 -0.341 0.000 0.929 137 K CB -0.387 32.087 32.500 -0.044 0.000 0.713 137 K HN 0.623 nan 8.250 nan 0.000 0.439 138 E N -0.880 119.288 120.200 -0.053 0.000 2.110 138 E HA -0.174 4.198 4.350 0.037 0.000 0.193 138 E C 1.858 178.481 176.600 0.038 0.000 0.988 138 E CA 1.134 57.535 56.400 0.003 0.000 0.804 138 E CB -0.282 29.427 29.700 0.016 0.000 0.745 138 E HN 0.341 nan 8.360 nan 0.000 0.458 139 F N 1.742 121.652 119.950 -0.066 0.000 2.084 139 F HA -0.138 4.413 4.527 0.040 0.000 0.296 139 F C 2.250 178.032 175.800 -0.029 0.000 1.111 139 F CA 1.450 59.431 58.000 -0.033 0.000 1.224 139 F CB -0.531 38.473 39.000 0.006 0.000 0.991 139 F HN -0.068 nan 8.300 nan 0.000 0.471 140 A N 0.235 122.950 122.820 -0.174 0.000 1.883 140 A HA -0.227 4.115 4.320 0.037 0.000 0.217 140 A C 2.013 179.493 177.584 -0.173 0.000 1.186 140 A CA 2.094 54.002 52.037 -0.214 0.000 0.624 140 A CB -1.213 17.798 19.000 0.019 0.000 0.822 140 A HN 0.469 nan 8.150 nan 0.000 0.444 141 D N 0.026 120.372 120.400 -0.091 0.000 2.149 141 D HA -0.149 4.513 4.640 0.037 0.000 0.198 141 D C 2.432 178.678 176.300 -0.091 0.000 0.990 141 D CA 1.810 55.776 54.000 -0.057 0.000 0.839 141 D CB -0.363 40.423 40.800 -0.022 0.000 0.948 141 D HN 0.603 nan 8.370 nan 0.000 0.460 142 S N -0.259 115.362 115.700 -0.132 0.000 2.419 142 S HA -0.083 4.409 4.470 0.037 0.000 0.233 142 S C 1.835 176.349 174.600 -0.144 0.000 1.016 142 S CA 0.590 58.720 58.200 -0.116 0.000 0.974 142 S CB -0.315 62.826 63.200 -0.098 0.000 0.786 142 S HN 0.280 nan 8.310 nan 0.000 0.492 143 L N 0.722 121.813 121.223 -0.219 0.000 2.640 143 L HA 0.384 4.746 4.340 0.037 0.000 0.230 143 L C 1.582 178.380 176.870 -0.119 0.000 1.123 143 L CA 0.173 54.898 54.840 -0.191 0.000 0.900 143 L CB -0.376 41.501 42.059 -0.303 0.000 1.146 143 L HN 0.541 nan 8.230 nan 0.000 0.484 144 G N 1.577 110.320 108.800 -0.094 0.000 2.225 144 G HA2 -0.293 3.689 3.960 0.037 0.000 0.267 144 G HA3 -0.293 3.689 3.960 0.037 0.000 0.267 144 G C 0.110 174.983 174.900 -0.045 0.000 1.024 144 G CA 0.131 45.198 45.100 -0.056 0.000 0.784 144 G HN 0.343 nan 8.290 nan 0.000 0.507 145 I N 1.717 122.253 120.570 -0.056 0.000 2.359 145 I HA 0.316 4.509 4.170 0.037 0.000 0.294 145 I C -1.640 174.493 176.117 0.027 0.000 0.987 145 I CA -2.571 58.715 61.300 -0.023 0.000 1.225 145 I CB 1.767 39.741 38.000 -0.043 0.000 1.366 145 I HN -0.102 nan 8.210 nan 0.000 0.466 146 P HA 0.136 nan 4.420 nan 0.000 0.272 146 P C -1.092 176.306 177.300 0.163 0.000 1.223 146 P CA 0.010 63.154 63.100 0.072 0.000 0.784 146 P CB 0.705 32.416 31.700 0.018 0.000 0.923 147 F N 2.268 122.221 119.950 0.006 0.000 2.578 147 F HA 0.648 5.197 4.527 0.036 0.000 0.311 147 F C -1.862 173.942 175.800 0.007 0.000 1.094 147 F CA -0.926 57.093 58.000 0.032 0.000 0.923 147 F CB 1.332 40.380 39.000 0.080 0.000 1.230 147 F HN 0.111 nan 8.300 nan 0.000 0.450 148 L N 4.226 124.909 121.223 -0.900 0.000 2.434 148 L HA 0.460 4.823 4.340 0.037 0.000 0.260 148 L C -1.110 175.172 176.870 -0.980 0.000 0.983 148 L CA -0.897 53.410 54.840 -0.888 0.000 0.820 148 L CB 2.638 44.448 42.059 -0.415 0.000 1.361 148 L HN 0.579 nan 8.230 nan 0.000 0.410 149 E N 1.027 120.814 120.200 -0.688 0.000 2.216 149 E HA 0.512 4.884 4.350 0.037 0.000 0.279 149 E C -0.794 175.645 176.600 -0.268 0.000 0.997 149 E CA -0.454 55.706 56.400 -0.401 0.000 0.817 149 E CB 2.038 31.615 29.700 -0.206 0.000 1.096 149 E HN 0.611 nan 8.360 nan 0.000 0.393 150 T N -1.059 113.359 114.554 -0.228 0.000 2.916 150 T HA 0.549 4.921 4.350 0.037 0.000 0.292 150 T C -0.442 174.179 174.700 -0.132 0.000 1.064 150 T CA -0.950 61.049 62.100 -0.169 0.000 1.011 150 T CB 1.807 70.573 68.868 -0.169 0.000 1.152 150 T HN 0.217 nan 8.240 nan 0.000 0.510 151 S N -0.250 115.385 115.700 -0.108 0.000 2.756 151 S HA 0.587 5.079 4.470 0.037 0.000 0.303 151 S C 1.165 175.698 174.600 -0.113 0.000 1.135 151 S CA -0.185 57.947 58.200 -0.114 0.000 1.066 151 S CB 0.552 63.679 63.200 -0.122 0.000 1.008 151 S HN 1.099 nan 8.310 nan 0.000 0.482 152 A N 5.107 127.873 122.820 -0.091 0.000 1.933 152 A HA -0.074 4.269 4.320 0.037 0.000 0.218 152 A C 2.004 179.417 177.584 -0.284 0.000 1.175 152 A CA 1.871 53.876 52.037 -0.055 0.000 0.628 152 A CB -0.515 18.545 19.000 0.100 0.000 0.814 152 A HN 0.836 nan 8.150 nan 0.000 0.444 153 K N -0.538 119.508 120.400 -0.589 0.000 2.002 153 K HA -0.172 4.170 4.320 0.037 0.000 0.209 153 K C 1.040 177.325 176.600 -0.526 0.000 1.048 153 K CA 1.834 57.442 56.287 -1.132 0.000 0.930 153 K CB -0.157 31.843 32.500 -0.835 0.000 0.714 153 K HN 0.405 nan 8.250 nan 0.000 0.438 154 N N -0.606 117.922 118.700 -0.287 0.000 2.280 154 N HA 0.122 4.885 4.740 0.037 0.000 0.192 154 N C 0.102 175.550 175.510 -0.103 0.000 1.109 154 N CA 0.830 53.783 53.050 -0.161 0.000 0.855 154 N CB 1.141 39.557 38.487 -0.118 0.000 0.974 154 N HN 0.390 nan 8.380 nan 0.000 0.482 155 A N -1.022 121.740 122.820 -0.097 0.000 3.383 155 A HA -0.205 4.138 4.320 0.037 0.000 0.264 155 A C 0.585 178.153 177.584 -0.027 0.000 1.154 155 A CA 1.185 53.200 52.037 -0.036 0.000 1.179 155 A CB -2.665 16.329 19.000 -0.010 0.000 1.133 155 A HN 0.225 nan 8.150 nan 0.000 0.933 156 T N 1.452 115.974 114.554 -0.053 0.000 2.831 156 T HA 0.363 4.735 4.350 0.037 0.000 0.291 156 T C 1.072 175.737 174.700 -0.058 0.000 0.981 156 T CA 0.773 62.843 62.100 -0.051 0.000 1.174 156 T CB 0.149 68.978 68.868 -0.065 0.000 0.929 156 T HN 0.800 nan 8.240 nan 0.000 0.532 157 N N 1.075 119.748 118.700 -0.046 0.000 2.900 157 N HA -0.182 4.581 4.740 0.037 0.000 0.240 157 N C 1.127 176.607 175.510 -0.050 0.000 0.953 157 N CA 0.921 53.933 53.050 -0.063 0.000 0.950 157 N CB -1.607 36.810 38.487 -0.117 0.000 1.102 157 N HN 0.460 nan 8.380 nan 0.000 0.593 158 V N 0.600 120.519 119.914 0.009 0.000 2.270 158 V HA -0.214 3.928 4.120 0.037 0.000 0.245 158 V C 2.359 178.559 176.094 0.177 0.000 1.043 158 V CA 2.432 64.782 62.300 0.083 0.000 1.014 158 V CB -0.399 31.517 31.823 0.155 0.000 0.645 158 V HN 0.355 nan 8.190 nan 0.000 0.447 159 E N 0.487 120.824 120.200 0.229 0.000 2.086 159 E HA -0.328 4.044 4.350 0.037 0.000 0.200 159 E C 2.231 178.914 176.600 0.138 0.000 1.012 159 E CA 2.291 58.866 56.400 0.291 0.000 0.812 159 E CB -0.378 29.447 29.700 0.209 0.000 0.743 159 E HN 0.651 nan 8.360 nan 0.000 0.453 160 Q N -0.512 119.317 119.800 0.049 0.000 2.084 160 Q HA -0.162 4.200 4.340 0.037 0.000 0.202 160 Q C 2.043 177.997 176.000 -0.077 0.000 0.978 160 Q CA 1.918 57.718 55.803 -0.005 0.000 0.844 160 Q CB -0.413 28.307 28.738 -0.030 0.000 0.898 160 Q HN 0.361 nan 8.270 nan 0.000 0.426 161 A N 0.124 122.847 122.820 -0.162 0.000 1.859 161 A HA -0.214 4.128 4.320 0.037 0.000 0.217 161 A C 1.846 179.191 177.584 -0.399 0.000 1.198 161 A CA 1.752 53.596 52.037 -0.322 0.000 0.629 161 A CB -1.217 17.493 19.000 -0.484 0.000 0.830 161 A HN 0.542 nan 8.150 nan 0.000 0.446 162 F N -0.794 118.943 119.950 -0.356 0.000 2.171 162 F HA -0.176 4.370 4.527 0.032 0.000 0.300 162 F C 2.633 178.291 175.800 -0.236 0.000 1.090 162 F CA 1.302 59.005 58.000 -0.495 0.000 1.293 162 F CB -0.257 37.912 39.000 -1.386 0.000 1.013 162 F HN 0.106 nan 8.300 nan 0.000 0.486 163 M N -0.615 119.004 119.600 0.030 0.000 2.175 163 M HA -0.124 4.379 4.480 0.037 0.000 0.264 163 M C 2.177 178.506 176.300 0.050 0.000 1.063 163 M CA 1.433 56.787 55.300 0.090 0.000 1.119 163 M CB -1.664 31.001 32.600 0.108 0.000 1.377 163 M HN 0.052 nan 8.290 nan 0.000 0.415 164 T N 1.087 115.636 114.554 -0.009 0.000 2.684 164 T HA -0.190 4.182 4.350 0.037 0.000 0.267 164 T C 1.798 176.488 174.700 -0.016 0.000 1.036 164 T CA 1.804 63.891 62.100 -0.022 0.000 1.148 164 T CB -0.244 68.590 68.868 -0.058 0.000 0.863 164 T HN 0.305 nan 8.240 nan 0.000 0.436 165 M N 1.497 121.073 119.600 -0.040 0.000 2.086 165 M HA -0.013 4.489 4.480 0.037 0.000 0.261 165 M C 2.350 178.679 176.300 0.048 0.000 1.067 165 M CA 1.883 57.170 55.300 -0.022 0.000 1.116 165 M CB -0.536 32.033 32.600 -0.051 0.000 1.348 165 M HN 0.207 nan 8.290 nan 0.000 0.407 166 A N -0.052 122.847 122.820 0.132 0.000 1.908 166 A HA -0.024 4.319 4.320 0.037 0.000 0.218 166 A C 2.374 180.098 177.584 0.234 0.000 1.181 166 A CA 2.096 54.303 52.037 0.284 0.000 0.627 166 A CB -1.493 17.694 19.000 0.310 0.000 0.818 166 A HN 0.690 nan 8.150 nan 0.000 0.445 167 A N -0.374 122.525 122.820 0.132 0.000 1.933 167 A HA -0.155 4.187 4.320 0.037 0.000 0.218 167 A C 1.934 179.541 177.584 0.038 0.000 1.175 167 A CA 1.673 53.764 52.037 0.091 0.000 0.628 167 A CB -0.409 18.628 19.000 0.061 0.000 0.814 167 A HN 0.507 nan 8.150 nan 0.000 0.444 168 E N -0.025 120.178 120.200 0.005 0.000 2.072 168 E HA -0.138 4.235 4.350 0.037 0.000 0.191 168 E C 2.000 178.548 176.600 -0.088 0.000 0.985 168 E CA 1.094 57.474 56.400 -0.034 0.000 0.801 168 E CB -0.408 29.269 29.700 -0.037 0.000 0.750 168 E HN 0.744 nan 8.360 nan 0.000 0.452 169 I N 1.181 121.661 120.570 -0.150 0.000 2.179 169 I HA -0.258 3.934 4.170 0.037 0.000 0.242 169 I C 2.688 178.586 176.117 -0.365 0.000 1.088 169 I CA 1.153 62.228 61.300 -0.375 0.000 1.357 169 I CB -0.225 37.312 38.000 -0.772 0.000 1.051 169 I HN 0.023 nan 8.210 nan 0.000 0.409 170 K N 1.396 121.703 120.400 -0.155 0.000 2.097 170 K HA -0.251 4.092 4.320 0.037 0.000 0.206 170 K C 2.196 178.765 176.600 -0.052 0.000 1.049 170 K CA 1.533 57.822 56.287 0.003 0.000 0.933 170 K CB 0.010 32.630 32.500 0.201 0.000 0.717 170 K HN 0.112 nan 8.250 nan 0.000 0.442 171 K N 0.596 120.971 120.400 -0.042 0.000 2.057 171 K HA -0.148 4.194 4.320 0.037 0.000 0.206 171 K C 2.167 178.734 176.600 -0.056 0.000 1.050 171 K CA 1.263 57.529 56.287 -0.034 0.000 0.935 171 K CB -0.015 32.473 32.500 -0.019 0.000 0.715 171 K HN 0.005 nan 8.250 nan 0.000 0.439 172 R N -0.012 120.436 120.500 -0.086 0.000 2.200 172 R HA 0.062 4.424 4.340 0.037 0.000 0.208 172 R C 1.168 177.411 176.300 -0.096 0.000 1.033 172 R CA 0.222 56.272 56.100 -0.083 0.000 1.000 172 R CB 0.055 30.303 30.300 -0.086 0.000 0.906 172 R HN 0.275 nan 8.270 nan 0.000 0.462 173 M N 0.000 119.516 119.600 -0.140 0.000 2.572 173 M HA 0.000 4.502 4.480 0.037 0.000 0.227 173 M CA 0.000 55.213 55.300 -0.146 0.000 0.988 173 M CB 0.000 32.450 32.600 -0.250 0.000 1.302 173 M HN 0.000 nan 8.290 nan 0.000 0.411