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 2f73_1_C DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMS FSGKYQLQSQ ENFEAFMKAI GLPEELIQKG KDIKGVSEIV DATA SEQUENCE QNGKHFKFTI TAGSKVIQNE FTVGEECELE TMTGEKVKTV VQLEGDNKLV DATA SEQUENCE TTFKNIKSVT ELNGDIITNT MTLGDIVFKR ISKRI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.696 174.700 -0.007 0.000 1.109 -7 T CA 0.000 62.101 62.100 0.001 0.000 1.349 -7 T CB 0.000 68.873 68.868 0.008 0.000 0.612 -6 E N 3.126 123.314 120.200 -0.020 0.000 2.299 -6 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 -6 E C -0.612 175.935 176.600 -0.089 0.000 0.911 -6 E CA -0.861 55.512 56.400 -0.045 0.000 0.789 -6 E CB 1.912 31.585 29.700 -0.044 0.000 1.246 -6 E HN 0.701 nan 8.360 nan 0.000 0.427 -5 N N 1.355 119.951 118.700 -0.174 0.000 2.446 -5 N HA 0.357 5.097 4.740 -0.000 0.000 0.265 -5 N C -1.098 174.022 175.510 -0.649 0.000 0.975 -5 N CA -0.486 52.334 53.050 -0.384 0.000 0.928 -5 N CB 1.072 39.303 38.487 -0.426 0.000 1.160 -5 N HN -0.004 nan 8.380 nan 0.000 0.495 -4 L N 3.153 124.080 121.223 -0.493 0.000 2.307 -4 L HA 0.440 4.779 4.340 -0.000 0.000 0.284 -4 L C -0.936 175.656 176.870 -0.464 0.000 1.023 -4 L CA -0.548 54.052 54.840 -0.399 0.000 0.810 -4 L CB 0.404 42.486 42.059 0.038 0.000 1.231 -4 L HN 0.477 nan 8.230 nan 0.000 0.423 -3 Y N 2.825 122.965 120.300 -0.267 0.000 2.352 -3 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 -3 Y C -0.472 175.096 175.900 -0.553 0.000 0.992 -3 Y CA -0.593 57.374 58.100 -0.223 0.000 1.100 -3 Y CB 1.492 39.867 38.460 -0.142 0.000 1.192 -3 Y HN 0.331 nan 8.280 nan 0.000 0.458 -2 F N 0.911 120.968 119.950 0.178 0.000 2.620 -2 F HA 0.550 5.077 4.527 -0.001 0.000 0.320 -2 F C -0.495 175.370 175.800 0.108 0.000 1.069 -2 F CA -1.016 57.053 58.000 0.115 0.000 0.953 -2 F CB 2.416 41.465 39.000 0.082 0.000 1.322 -2 F HN 0.312 nan 8.300 nan 0.000 0.479 -1 Q N 0.850 120.812 119.800 0.269 0.000 2.345 -1 Q HA 0.626 4.966 4.340 -0.000 0.000 0.275 -1 Q C -1.496 174.621 176.000 0.194 0.000 1.063 -1 Q CA -0.503 55.407 55.803 0.179 0.000 0.819 -1 Q CB 2.485 31.286 28.738 0.106 0.000 1.356 -1 Q HN 0.721 nan 8.270 nan 0.000 0.418 0 S N 2.257 118.065 115.700 0.179 0.000 2.709 0 S HA 0.468 4.938 4.470 -0.000 0.000 0.302 0 S C 0.448 175.124 174.600 0.127 0.000 1.127 0 S CA -0.574 57.753 58.200 0.211 0.000 0.905 0 S CB 1.307 64.713 63.200 0.343 0.000 1.151 0 S HN 0.808 nan 8.310 nan 0.000 0.510 1 M N 1.372 121.014 119.600 0.069 0.000 2.160 1 M HA 0.225 4.705 4.480 -0.000 0.000 0.264 1 M C 0.576 176.847 176.300 -0.049 0.000 1.073 1 M CA 1.188 56.460 55.300 -0.045 0.000 1.142 1 M CB -1.040 31.455 32.600 -0.175 0.000 1.358 1 M HN 0.825 nan 8.290 nan 0.000 0.422 2 S N -1.118 114.559 115.700 -0.039 0.000 2.908 2 S HA -0.059 4.411 4.470 -0.000 0.000 0.862 2 S C -0.133 174.448 174.600 -0.032 0.000 0.641 2 S CA -0.461 57.759 58.200 0.034 0.000 1.561 2 S CB -1.414 61.785 63.200 -0.002 0.000 1.088 2 S HN 0.259 nan 8.310 nan 0.000 0.719 3 F N 2.355 122.373 119.950 0.113 0.000 2.776 3 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 3 F C 1.668 177.599 175.800 0.217 0.000 1.116 3 F CA 0.099 58.213 58.000 0.190 0.000 1.375 3 F CB 0.442 39.618 39.000 0.294 0.000 1.109 3 F HN 0.459 nan 8.300 nan 0.000 0.585 4 S N 0.830 116.679 115.700 0.247 0.000 2.563 4 S HA 0.412 4.881 4.470 -0.000 0.000 0.294 4 S C 0.534 175.248 174.600 0.189 0.000 1.279 4 S CA 0.545 58.849 58.200 0.174 0.000 1.069 4 S CB 0.083 63.320 63.200 0.062 0.000 0.828 4 S HN 0.559 nan 8.310 nan 0.000 0.497 5 G N 2.222 111.142 108.800 0.200 0.000 2.350 5 G HA2 0.296 4.256 3.960 -0.000 0.000 0.305 5 G HA3 0.296 4.256 3.960 -0.000 0.000 0.305 5 G C -1.927 172.972 174.900 -0.002 0.000 1.479 5 G CA -1.132 43.974 45.100 0.010 0.000 0.949 5 G HN 0.492 nan 8.290 nan 0.000 0.651 6 K N -0.037 120.236 120.400 -0.211 0.000 2.183 6 K HA 0.666 4.986 4.320 -0.000 0.000 0.274 6 K C -1.321 175.088 176.600 -0.318 0.000 1.009 6 K CA -0.350 55.882 56.287 -0.092 0.000 0.888 6 K CB 1.014 33.484 32.500 -0.050 0.000 1.078 6 K HN 0.425 nan 8.250 nan 0.000 0.459 7 Y N 1.436 121.770 120.300 0.057 0.000 2.328 7 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 7 Y C -0.119 175.804 175.900 0.038 0.000 0.960 7 Y CA -0.961 57.168 58.100 0.049 0.000 1.134 7 Y CB 1.832 40.330 38.460 0.063 0.000 1.166 7 Y HN 0.418 nan 8.280 nan 0.000 0.464 8 Q N 3.235 123.105 119.800 0.117 0.000 2.314 8 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 8 Q C -1.264 174.789 176.000 0.089 0.000 0.975 8 Q CA -0.613 55.237 55.803 0.079 0.000 0.933 8 Q CB 0.786 29.544 28.738 0.033 0.000 1.195 8 Q HN 0.702 nan 8.270 nan 0.000 0.426 9 L N 4.082 125.349 121.223 0.074 0.000 2.455 9 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 9 L C 0.237 177.129 176.870 0.037 0.000 1.174 9 L CA 1.227 56.101 54.840 0.056 0.000 0.869 9 L CB 0.681 42.765 42.059 0.041 0.000 1.130 9 L HN 0.943 nan 8.230 nan 0.000 0.474 10 Q N 1.690 121.511 119.800 0.035 0.000 2.477 10 Q HA 0.218 4.558 4.340 -0.000 0.000 0.252 10 Q C -0.224 175.788 176.000 0.021 0.000 0.869 10 Q CA 0.159 55.977 55.803 0.025 0.000 0.969 10 Q CB 0.912 29.667 28.738 0.027 0.000 1.144 10 Q HN 0.709 nan 8.270 nan 0.000 0.577 11 S N 0.273 115.988 115.700 0.025 0.000 2.557 11 S HA 0.440 4.910 4.470 -0.000 0.000 0.291 11 S C -1.519 173.104 174.600 0.038 0.000 1.116 11 S CA -0.488 57.728 58.200 0.028 0.000 0.992 11 S CB 1.728 64.944 63.200 0.026 0.000 1.028 11 S HN 0.196 nan 8.310 nan 0.000 0.484 12 Q N 2.480 122.315 119.800 0.060 0.000 2.397 12 Q HA 0.584 4.924 4.340 -0.000 0.000 0.275 12 Q C -1.651 174.441 176.000 0.153 0.000 1.090 12 Q CA -0.554 55.320 55.803 0.119 0.000 0.809 12 Q CB 1.736 30.551 28.738 0.129 0.000 1.362 12 Q HN 0.782 nan 8.270 nan 0.000 0.431 13 E N 1.994 122.336 120.200 0.236 0.000 2.331 13 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 13 E C -1.029 175.740 176.600 0.282 0.000 0.895 13 E CA -0.669 55.857 56.400 0.210 0.000 0.753 13 E CB 1.571 31.356 29.700 0.142 0.000 1.216 13 E HN 0.877 nan 8.360 nan 0.000 0.434 14 N N 0.996 119.810 118.700 0.189 0.000 2.714 14 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 14 N C 0.487 176.008 175.510 0.019 0.000 1.117 14 N CA 0.370 53.498 53.050 0.129 0.000 0.719 14 N CB -0.955 37.618 38.487 0.144 0.000 1.081 14 N HN 0.492 nan 8.380 nan 0.000 0.557 15 F N 1.217 121.110 119.950 -0.096 0.000 2.095 15 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 15 F C 2.180 177.849 175.800 -0.217 0.000 1.104 15 F CA 1.949 59.761 58.000 -0.313 0.000 1.232 15 F CB -0.025 38.939 39.000 -0.060 0.000 0.987 15 F HN 0.138 nan 8.300 nan 0.000 0.475 16 E N 0.315 120.489 120.200 -0.044 0.000 2.031 16 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 16 E C 2.436 178.948 176.600 -0.148 0.000 0.994 16 E CA 1.088 57.431 56.400 -0.095 0.000 0.800 16 E CB -0.536 29.199 29.700 0.058 0.000 0.752 16 E HN 0.498 nan 8.360 nan 0.000 0.447 17 A N 1.175 123.948 122.820 -0.079 0.000 1.859 17 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 17 A C 2.069 179.574 177.584 -0.131 0.000 1.198 17 A CA 1.655 53.648 52.037 -0.073 0.000 0.629 17 A CB -1.107 17.884 19.000 -0.016 0.000 0.830 17 A HN 0.377 nan 8.150 nan 0.000 0.446 18 F N -0.622 119.152 119.950 -0.293 0.000 2.091 18 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 18 F C 2.233 177.804 175.800 -0.381 0.000 1.103 18 F CA 2.498 60.290 58.000 -0.347 0.000 1.228 18 F CB -0.185 38.480 39.000 -0.559 0.000 0.984 18 F HN 0.196 nan 8.300 nan 0.000 0.477 19 M N 0.258 119.677 119.600 -0.302 0.000 2.296 19 M HA -0.122 4.357 4.480 -0.000 0.000 0.265 19 M C 1.964 178.103 176.300 -0.269 0.000 1.064 19 M CA 1.483 56.587 55.300 -0.328 0.000 1.109 19 M CB -0.465 31.802 32.600 -0.555 0.000 1.396 19 M HN -0.061 nan 8.290 nan 0.000 0.430 20 K N -0.622 119.634 120.400 -0.240 0.000 2.057 20 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 20 K C 1.899 178.383 176.600 -0.193 0.000 1.050 20 K CA 1.473 57.657 56.287 -0.172 0.000 0.935 20 K CB -0.307 32.113 32.500 -0.132 0.000 0.715 20 K HN 0.328 nan 8.250 nan 0.000 0.439 21 A N 1.115 123.775 122.820 -0.266 0.000 1.902 21 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 21 A C 2.001 179.397 177.584 -0.313 0.000 1.181 21 A CA 1.692 53.552 52.037 -0.295 0.000 0.623 21 A CB -0.784 17.985 19.000 -0.384 0.000 0.818 21 A HN 0.492 nan 8.150 nan 0.000 0.443 22 I N -4.433 115.901 120.570 -0.393 0.000 3.684 22 I HA 0.452 4.622 4.170 -0.000 0.000 0.304 22 I C 1.165 177.192 176.117 -0.151 0.000 1.278 22 I CA 0.692 61.822 61.300 -0.283 0.000 1.272 22 I CB -0.145 37.674 38.000 -0.301 0.000 1.029 22 I HN 0.372 nan 8.210 nan 0.000 0.458 23 G N 1.460 110.177 108.800 -0.139 0.000 2.159 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 23 G C 0.068 174.928 174.900 -0.067 0.000 0.986 23 G CA -0.147 44.901 45.100 -0.087 0.000 0.651 23 G HN 0.335 nan 8.290 nan 0.000 0.523 24 L N 1.698 122.872 121.223 -0.082 0.000 2.562 24 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 24 L C -1.460 175.382 176.870 -0.046 0.000 1.167 24 L CA -0.674 54.132 54.840 -0.057 0.000 0.917 24 L CB 0.357 42.367 42.059 -0.083 0.000 1.187 24 L HN -0.046 nan 8.230 nan 0.000 0.482 25 P HA -0.061 nan 4.420 nan 0.000 0.261 25 P C 0.226 177.522 177.300 -0.007 0.000 1.173 25 P CA 0.286 63.379 63.100 -0.011 0.000 0.760 25 P CB 0.554 32.255 31.700 0.002 0.000 0.783 26 E N 1.815 122.009 120.200 -0.009 0.000 2.401 26 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 26 E C 1.549 178.161 176.600 0.019 0.000 1.023 26 E CA 0.868 57.267 56.400 -0.001 0.000 0.859 26 E CB -0.152 29.543 29.700 -0.008 0.000 0.780 26 E HN 0.517 nan 8.360 nan 0.000 0.523 27 E N 0.280 120.493 120.200 0.021 0.000 2.051 27 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 27 E C 1.618 178.245 176.600 0.046 0.000 0.979 27 E CA 0.864 57.282 56.400 0.029 0.000 0.803 27 E CB -0.205 29.508 29.700 0.022 0.000 0.761 27 E HN 0.236 nan 8.360 nan 0.000 0.451 28 L N 0.594 121.847 121.223 0.050 0.000 1.955 28 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 28 L C 2.623 179.568 176.870 0.125 0.000 1.072 28 L CA 1.643 56.530 54.840 0.077 0.000 0.755 28 L CB -0.739 41.363 42.059 0.071 0.000 0.888 28 L HN 0.211 nan 8.230 nan 0.000 0.432 29 I N -0.373 120.270 120.570 0.121 0.000 2.178 29 I HA -0.436 3.734 4.170 -0.000 0.000 0.243 29 I C 2.622 178.890 176.117 0.253 0.000 1.019 29 I CA 1.617 63.035 61.300 0.197 0.000 1.294 29 I CB -0.656 37.382 38.000 0.063 0.000 0.996 29 I HN 0.507 nan 8.210 nan 0.000 0.415 30 Q N 0.449 120.330 119.800 0.135 0.000 2.369 30 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 30 Q C 2.011 178.056 176.000 0.076 0.000 0.963 30 Q CA 0.942 56.804 55.803 0.100 0.000 0.894 30 Q CB -0.076 28.699 28.738 0.062 0.000 0.965 30 Q HN 0.612 nan 8.270 nan 0.000 0.475 31 K N -0.348 120.101 120.400 0.081 0.000 2.029 31 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 31 K C 2.027 178.647 176.600 0.033 0.000 1.042 31 K CA 1.200 57.518 56.287 0.052 0.000 0.949 31 K CB -0.214 32.319 32.500 0.054 0.000 0.740 31 K HN 0.195 nan 8.250 nan 0.000 0.442 32 G N 2.072 110.915 108.800 0.072 0.000 2.650 32 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 32 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 32 G C 1.353 176.059 174.900 -0.322 0.000 1.136 32 G CA 0.322 45.411 45.100 -0.019 0.000 0.789 32 G HN 0.266 nan 8.290 nan 0.000 0.536 33 K N 1.446 121.776 120.400 -0.117 0.000 2.090 33 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 33 K C 0.837 177.193 176.600 -0.408 0.000 1.055 33 K CA 2.203 58.352 56.287 -0.230 0.000 0.941 33 K CB -0.143 32.392 32.500 0.059 0.000 0.722 33 K HN 0.442 nan 8.250 nan 0.000 0.458 34 D N -0.877 119.386 120.400 -0.228 0.000 2.650 34 D HA 0.197 4.837 4.640 -0.000 0.000 0.265 34 D C -0.121 176.098 176.300 -0.134 0.000 1.339 34 D CA -0.347 53.550 54.000 -0.173 0.000 0.816 34 D CB -0.147 40.605 40.800 -0.081 0.000 1.091 34 D HN 0.160 nan 8.370 nan 0.000 0.483 35 I N 0.589 121.065 120.570 -0.157 0.000 2.471 35 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 35 I C 0.169 176.233 176.117 -0.088 0.000 1.079 35 I CA -0.146 61.098 61.300 -0.092 0.000 1.398 35 I CB 0.746 38.702 38.000 -0.073 0.000 1.403 35 I HN -0.269 nan 8.210 nan 0.000 0.530 36 K N 4.739 125.112 120.400 -0.046 0.000 2.449 36 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 36 K C -0.017 176.583 176.600 -0.001 0.000 0.989 36 K CA -0.185 56.087 56.287 -0.025 0.000 0.916 36 K CB 1.575 34.066 32.500 -0.016 0.000 1.136 36 K HN 0.694 nan 8.250 nan 0.000 0.439 37 G N 0.617 109.424 108.800 0.013 0.000 2.990 37 G HA2 0.548 4.508 3.960 -0.000 0.000 0.208 37 G HA3 0.548 4.508 3.960 -0.000 0.000 0.208 37 G C -1.112 173.818 174.900 0.050 0.000 1.334 37 G CA -0.537 44.580 45.100 0.028 0.000 1.024 37 G HN 0.308 nan 8.290 nan 0.000 0.574 38 V N 0.311 120.259 119.914 0.058 0.000 2.495 38 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 38 V C -0.185 175.973 176.094 0.106 0.000 1.031 38 V CA -0.552 61.796 62.300 0.080 0.000 0.871 38 V CB 1.335 33.192 31.823 0.057 0.000 0.988 38 V HN 0.639 nan 8.190 nan 0.000 0.432 39 S N 2.917 118.714 115.700 0.162 0.000 2.648 39 S HA 0.717 5.187 4.470 -0.000 0.000 0.305 39 S C -0.711 174.046 174.600 0.263 0.000 1.094 39 S CA -0.711 57.604 58.200 0.192 0.000 0.983 39 S CB 2.176 65.495 63.200 0.198 0.000 1.101 39 S HN 0.857 nan 8.310 nan 0.000 0.514 40 E N 1.169 121.521 120.200 0.254 0.000 2.314 40 E HA 0.497 4.846 4.350 -0.000 0.000 0.272 40 E C -1.688 175.094 176.600 0.304 0.000 0.884 40 E CA -0.582 55.982 56.400 0.273 0.000 0.753 40 E CB 0.923 30.720 29.700 0.161 0.000 1.213 40 E HN 0.418 nan 8.360 nan 0.000 0.432 41 I N 3.888 124.661 120.570 0.338 0.000 2.436 41 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 41 I C -0.667 175.574 176.117 0.207 0.000 1.010 41 I CA -0.916 60.566 61.300 0.305 0.000 1.098 41 I CB 1.665 39.875 38.000 0.350 0.000 1.266 41 I HN 0.328 nan 8.210 nan 0.000 0.434 42 V N 6.151 126.141 119.914 0.126 0.000 2.305 42 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 42 V C 0.087 176.111 176.094 -0.116 0.000 1.020 42 V CA -0.602 61.714 62.300 0.027 0.000 0.811 42 V CB 1.268 33.107 31.823 0.026 0.000 1.031 42 V HN 0.774 nan 8.190 nan 0.000 0.439 43 Q N 4.112 123.775 119.800 -0.229 0.000 2.257 43 Q HA 0.449 4.789 4.340 -0.000 0.000 0.255 43 Q C -0.686 175.108 176.000 -0.343 0.000 0.920 43 Q CA -0.303 55.132 55.803 -0.614 0.000 0.927 43 Q CB 1.173 29.405 28.738 -0.842 0.000 1.229 43 Q HN 0.799 nan 8.270 nan 0.000 0.433 44 N N 3.360 121.866 118.700 -0.324 0.000 2.727 44 N HA 0.333 5.073 4.740 -0.000 0.000 0.252 44 N C -0.392 175.082 175.510 -0.060 0.000 1.283 44 N CA 0.142 53.123 53.050 -0.115 0.000 0.782 44 N CB 1.428 39.894 38.487 -0.035 0.000 1.199 44 N HN 0.998 nan 8.380 nan 0.000 0.520 45 G N 1.629 110.370 108.800 -0.099 0.000 2.527 45 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.262 45 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.262 45 G C 0.290 175.122 174.900 -0.113 0.000 1.153 45 G CA -0.032 45.036 45.100 -0.053 0.000 0.954 45 G HN 0.452 nan 8.290 nan 0.000 0.552 46 K N 1.544 121.810 120.400 -0.223 0.000 2.404 46 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 46 K C 0.193 176.665 176.600 -0.213 0.000 1.023 46 K CA 0.215 56.402 56.287 -0.167 0.000 1.094 46 K CB 0.192 32.535 32.500 -0.261 0.000 0.841 46 K HN 0.558 nan 8.250 nan 0.000 0.523 47 H N 0.117 119.211 119.070 0.039 0.000 2.467 47 H HA 0.286 4.842 4.556 -0.000 0.000 0.326 47 H C -0.788 174.433 175.328 -0.179 0.000 1.094 47 H CA -0.530 55.517 56.048 -0.003 0.000 1.253 47 H CB 0.668 30.403 29.762 -0.045 0.000 1.439 47 H HN -0.136 nan 8.280 nan 0.000 0.479 48 F N 1.279 121.025 119.950 -0.340 0.000 2.565 48 F HA 0.350 4.877 4.527 -0.000 0.000 0.313 48 F C 0.302 175.899 175.800 -0.337 0.000 1.091 48 F CA -0.759 56.958 58.000 -0.471 0.000 0.915 48 F CB 2.119 40.531 39.000 -0.980 0.000 1.208 48 F HN 0.169 nan 8.300 nan 0.000 0.453 49 K N 3.710 124.156 120.400 0.075 0.000 2.463 49 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 49 K C -1.838 174.954 176.600 0.320 0.000 0.942 49 K CA -0.539 55.844 56.287 0.160 0.000 0.814 49 K CB 1.979 34.520 32.500 0.069 0.000 1.122 49 K HN 0.540 nan 8.250 nan 0.000 0.425 50 F N -0.720 119.246 119.950 0.026 0.000 2.581 50 F HA 0.479 5.006 4.527 -0.000 0.000 0.311 50 F C -0.861 174.977 175.800 0.064 0.000 1.113 50 F CA -0.981 57.058 58.000 0.066 0.000 0.935 50 F CB 1.473 40.526 39.000 0.089 0.000 1.232 50 F HN 0.098 nan 8.300 nan 0.000 0.445 51 T N 5.452 120.051 114.554 0.076 0.000 2.788 51 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 51 T C -0.208 174.521 174.700 0.047 0.000 1.009 51 T CA -0.273 61.815 62.100 -0.021 0.000 0.949 51 T CB 0.594 69.478 68.868 0.026 0.000 0.946 51 T HN 0.569 nan 8.240 nan 0.000 0.453 52 I N 3.437 124.004 120.570 -0.006 0.000 2.412 52 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 52 I C 0.729 176.881 176.117 0.058 0.000 0.987 52 I CA -0.846 60.499 61.300 0.074 0.000 1.180 52 I CB 1.845 39.904 38.000 0.099 0.000 1.340 52 I HN 0.587 nan 8.210 nan 0.000 0.455 53 T N 2.839 117.441 114.554 0.079 0.000 2.832 53 T HA 0.656 5.006 4.350 -0.000 0.000 0.313 53 T C -0.221 174.538 174.700 0.098 0.000 1.035 53 T CA -0.705 61.438 62.100 0.072 0.000 0.950 53 T CB 0.902 69.806 68.868 0.061 0.000 0.984 53 T HN 0.637 nan 8.240 nan 0.000 0.486 54 A N 3.446 126.342 122.820 0.127 0.000 2.511 54 A HA 0.826 5.146 4.320 -0.000 0.000 0.340 54 A C 1.240 178.971 177.584 0.246 0.000 1.396 54 A CA -0.003 52.158 52.037 0.207 0.000 0.887 54 A CB -0.631 18.515 19.000 0.243 0.000 1.145 54 A HN 1.972 nan 8.150 nan 0.000 0.497 55 G N 1.283 110.188 108.800 0.174 0.000 2.527 55 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.262 55 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.262 55 G C 1.156 176.112 174.900 0.092 0.000 1.153 55 G CA 0.422 45.603 45.100 0.134 0.000 0.954 55 G HN 1.196 nan 8.290 nan 0.000 0.552 56 S N 1.052 116.825 115.700 0.122 0.000 2.634 56 S HA 0.357 4.827 4.470 -0.000 0.000 0.221 56 S C 0.553 175.196 174.600 0.071 0.000 0.952 56 S CA 1.195 59.442 58.200 0.078 0.000 0.930 56 S CB -0.295 62.950 63.200 0.076 0.000 0.780 56 S HN 0.596 nan 8.310 nan 0.000 0.498 57 K N 0.855 121.305 120.400 0.084 0.000 2.469 57 K HA 0.525 4.844 4.320 -0.000 0.000 0.254 57 K C -1.500 175.135 176.600 0.058 0.000 0.939 57 K CA -0.570 55.755 56.287 0.064 0.000 0.812 57 K CB 1.971 34.512 32.500 0.068 0.000 1.301 57 K HN -0.101 nan 8.250 nan 0.000 0.433 58 V N 4.805 124.740 119.914 0.036 0.000 2.427 58 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 58 V C -0.209 175.885 176.094 0.000 0.000 1.034 58 V CA -0.698 61.616 62.300 0.023 0.000 0.893 58 V CB 1.226 33.059 31.823 0.017 0.000 0.982 58 V HN 0.601 nan 8.190 nan 0.000 0.452 59 I N 4.022 124.577 120.570 -0.025 0.000 2.466 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 59 I C -0.317 175.700 176.117 -0.167 0.000 1.026 59 I CA -0.466 60.789 61.300 -0.074 0.000 1.078 59 I CB 1.976 39.938 38.000 -0.063 0.000 1.249 59 I HN 0.539 nan 8.210 nan 0.000 0.429 60 Q N 5.639 125.342 119.800 -0.161 0.000 2.290 60 Q HA 0.501 4.841 4.340 -0.000 0.000 0.259 60 Q C -1.019 174.817 176.000 -0.273 0.000 0.941 60 Q CA -0.645 55.032 55.803 -0.210 0.000 0.912 60 Q CB 2.024 30.700 28.738 -0.104 0.000 1.244 60 Q HN 0.558 nan 8.270 nan 0.000 0.441 61 N N 1.908 120.334 118.700 -0.455 0.000 2.571 61 N HA 0.433 5.172 4.740 -0.000 0.000 0.273 61 N C -1.407 174.111 175.510 0.013 0.000 1.340 61 N CA -0.572 52.296 53.050 -0.303 0.000 0.789 61 N CB 2.384 40.545 38.487 -0.544 0.000 1.514 61 N HN 0.634 nan 8.380 nan 0.000 0.499 62 E N -0.269 120.066 120.200 0.225 0.000 2.451 62 E HA 0.478 4.828 4.350 -0.000 0.000 0.295 62 E C -1.682 175.048 176.600 0.217 0.000 0.966 62 E CA -0.759 55.749 56.400 0.180 0.000 0.808 62 E CB 1.156 30.905 29.700 0.081 0.000 1.242 62 E HN 0.406 nan 8.360 nan 0.000 0.412 63 F N -0.660 119.420 119.950 0.216 0.000 2.789 63 F HA 0.806 5.333 4.527 -0.000 0.000 0.319 63 F C -1.365 174.533 175.800 0.163 0.000 1.168 63 F CA -0.944 57.135 58.000 0.130 0.000 0.934 63 F CB 1.554 40.581 39.000 0.045 0.000 1.375 63 F HN 0.256 nan 8.300 nan 0.000 0.480 64 T N 1.479 116.279 114.554 0.411 0.000 2.861 64 T HA 0.560 4.909 4.350 -0.000 0.000 0.287 64 T C -0.795 174.069 174.700 0.272 0.000 1.003 64 T CA -0.637 61.627 62.100 0.273 0.000 0.977 64 T CB 1.916 70.913 68.868 0.215 0.000 0.996 64 T HN 0.640 nan 8.240 nan 0.000 0.448 65 V N 2.933 122.947 119.914 0.167 0.000 2.673 65 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 65 V C 1.686 177.768 176.094 -0.021 0.000 1.046 65 V CA 1.695 64.018 62.300 0.038 0.000 1.126 65 V CB 0.451 32.261 31.823 -0.021 0.000 0.934 65 V HN 1.283 nan 8.190 nan 0.000 0.487 66 G N 3.537 112.297 108.800 -0.068 0.000 2.284 66 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.261 66 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.261 66 G C 0.294 175.177 174.900 -0.028 0.000 0.997 66 G CA 0.500 45.561 45.100 -0.066 0.000 0.621 66 G HN 0.711 nan 8.290 nan 0.000 0.534 67 E N 0.951 121.156 120.200 0.008 0.000 2.266 67 E HA 0.438 4.788 4.350 -0.000 0.000 0.277 67 E C -0.013 176.597 176.600 0.017 0.000 1.018 67 E CA -0.567 55.849 56.400 0.028 0.000 0.840 67 E CB 0.632 30.375 29.700 0.071 0.000 1.082 67 E HN 0.374 nan 8.360 nan 0.000 0.395 68 E N 3.073 123.278 120.200 0.008 0.000 2.257 68 E HA 0.135 4.485 4.350 -0.000 0.000 0.278 68 E C -1.320 175.288 176.600 0.013 0.000 1.049 68 E CA -0.344 56.052 56.400 -0.006 0.000 0.876 68 E CB 0.408 30.103 29.700 -0.007 0.000 1.035 68 E HN 0.411 nan 8.360 nan 0.000 0.419 69 C N 3.592 122.895 119.300 0.004 0.000 2.889 69 C HA 0.368 4.828 4.460 -0.000 0.000 0.307 69 C C -0.268 174.719 174.990 -0.004 0.000 1.251 69 C CA -0.827 58.212 59.018 0.035 0.000 1.593 69 C CB 1.537 29.351 27.740 0.122 0.000 2.104 69 C HN 0.824 nan 8.230 nan 0.000 0.476 70 E N 1.211 121.416 120.200 0.009 0.000 2.229 70 E HA 0.594 4.944 4.350 -0.000 0.000 0.283 70 E C -1.506 175.080 176.600 -0.023 0.000 1.030 70 E CA -0.115 56.273 56.400 -0.020 0.000 0.836 70 E CB 0.507 30.203 29.700 -0.007 0.000 1.068 70 E HN 0.506 nan 8.360 nan 0.000 0.401 71 L N 4.158 125.330 121.223 -0.086 0.000 2.385 71 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 71 L C -0.226 176.577 176.870 -0.112 0.000 0.990 71 L CA -0.860 53.923 54.840 -0.095 0.000 0.821 71 L CB 1.957 43.921 42.059 -0.159 0.000 1.279 71 L HN 0.629 nan 8.230 nan 0.000 0.412 72 E N 2.286 122.441 120.200 -0.076 0.000 2.324 72 E HA 0.154 4.503 4.350 -0.000 0.000 0.271 72 E C -0.033 176.539 176.600 -0.046 0.000 1.028 72 E CA -0.407 55.960 56.400 -0.054 0.000 0.890 72 E CB 0.931 30.604 29.700 -0.046 0.000 1.004 72 E HN 0.621 nan 8.360 nan 0.000 0.431 73 T N 1.618 116.166 114.554 -0.010 0.000 2.771 73 T HA 0.113 4.462 4.350 -0.000 0.000 0.290 73 T C 1.509 176.265 174.700 0.093 0.000 1.005 73 T CA -0.526 61.611 62.100 0.062 0.000 0.944 73 T CB 0.574 69.519 68.868 0.128 0.000 1.147 73 T HN 0.597 nan 8.240 nan 0.000 0.534 74 M N 0.579 120.277 119.600 0.164 0.000 2.460 74 M HA -0.019 4.460 4.480 -0.000 0.000 0.263 74 M C 2.394 178.761 176.300 0.111 0.000 1.071 74 M CA 1.607 57.004 55.300 0.161 0.000 1.096 74 M CB -0.988 31.761 32.600 0.248 0.000 1.408 74 M HN 0.958 nan 8.290 nan 0.000 0.463 75 T N -3.045 111.563 114.554 0.091 0.000 3.004 75 T HA 0.332 4.681 4.350 -0.000 0.000 0.243 75 T C 1.578 176.302 174.700 0.041 0.000 1.020 75 T CA 1.165 63.298 62.100 0.055 0.000 1.145 75 T CB 0.465 69.357 68.868 0.040 0.000 0.876 75 T HN 0.483 nan 8.240 nan 0.000 0.449 76 G N 1.353 110.176 108.800 0.038 0.000 2.977 76 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.211 76 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.211 76 G C -0.140 174.768 174.900 0.013 0.000 0.994 76 G CA -0.049 45.063 45.100 0.021 0.000 0.795 76 G HN 0.835 nan 8.290 nan 0.000 0.518 77 E N 1.438 121.650 120.200 0.020 0.000 2.404 77 E HA 0.502 4.852 4.350 -0.000 0.000 0.261 77 E C -0.548 176.053 176.600 0.001 0.000 1.074 77 E CA -0.108 56.300 56.400 0.013 0.000 0.917 77 E CB 0.907 30.621 29.700 0.023 0.000 0.965 77 E HN 0.121 nan 8.360 nan 0.000 0.433 78 K N 1.756 122.151 120.400 -0.008 0.000 2.213 78 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 78 K C -0.270 176.310 176.600 -0.033 0.000 1.002 78 K CA -0.627 55.644 56.287 -0.027 0.000 0.868 78 K CB 1.764 34.252 32.500 -0.021 0.000 1.093 78 K HN 0.535 nan 8.250 nan 0.000 0.454 79 V N -0.154 119.716 119.914 -0.074 0.000 3.019 79 V HA 0.573 4.693 4.120 -0.000 0.000 0.317 79 V C -0.690 175.350 176.094 -0.091 0.000 1.094 79 V CA -1.050 61.207 62.300 -0.071 0.000 1.000 79 V CB 1.833 33.616 31.823 -0.067 0.000 1.060 79 V HN 0.527 nan 8.190 nan 0.000 0.443 80 K N 1.289 121.658 120.400 -0.052 0.000 2.213 80 K HA 0.779 5.099 4.320 -0.000 0.000 0.270 80 K C -0.462 176.108 176.600 -0.051 0.000 1.002 80 K CA 0.182 56.442 56.287 -0.045 0.000 0.868 80 K CB 1.206 33.696 32.500 -0.017 0.000 1.093 80 K HN 1.183 nan 8.250 nan 0.000 0.454 81 T N 1.367 115.875 114.554 -0.076 0.000 2.827 81 T HA 0.405 4.754 4.350 -0.000 0.000 0.328 81 T C -1.752 172.885 174.700 -0.104 0.000 1.598 81 T CA -0.632 61.423 62.100 -0.074 0.000 1.043 81 T CB 0.870 69.683 68.868 -0.091 0.000 1.447 81 T HN 0.130 nan 8.240 nan 0.000 0.491 82 V N 3.364 123.218 119.914 -0.100 0.000 2.370 82 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 82 V C 0.062 176.032 176.094 -0.206 0.000 1.023 82 V CA -0.603 61.620 62.300 -0.128 0.000 0.857 82 V CB 1.518 33.291 31.823 -0.084 0.000 0.985 82 V HN 0.745 nan 8.190 nan 0.000 0.443 83 V N 4.548 124.260 119.914 -0.337 0.000 2.567 83 V HA 0.493 4.613 4.120 -0.000 0.000 0.289 83 V C -0.069 175.840 176.094 -0.309 0.000 1.049 83 V CA -0.497 61.529 62.300 -0.457 0.000 0.969 83 V CB 1.616 32.852 31.823 -0.978 0.000 0.995 83 V HN 0.902 nan 8.190 nan 0.000 0.471 84 Q N 2.271 121.912 119.800 -0.265 0.000 2.359 84 Q HA 0.718 5.058 4.340 -0.000 0.000 0.275 84 Q C -1.307 174.564 176.000 -0.215 0.000 1.082 84 Q CA -0.625 55.051 55.803 -0.211 0.000 0.849 84 Q CB 1.986 30.626 28.738 -0.162 0.000 1.377 84 Q HN 0.676 nan 8.270 nan 0.000 0.452 85 L N 1.174 122.277 121.223 -0.201 0.000 2.313 85 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 85 L C -1.326 175.477 176.870 -0.112 0.000 1.013 85 L CA 0.144 54.894 54.840 -0.149 0.000 0.816 85 L CB 1.580 43.565 42.059 -0.123 0.000 1.236 85 L HN 0.636 nan 8.230 nan 0.000 0.419 86 E N 4.448 124.619 120.200 -0.049 0.000 2.165 86 E HA 0.616 4.966 4.350 -0.000 0.000 0.266 86 E C 0.222 176.844 176.600 0.037 0.000 0.889 86 E CA -0.162 56.229 56.400 -0.015 0.000 0.756 86 E CB 1.482 31.170 29.700 -0.021 0.000 1.131 86 E HN 1.017 nan 8.360 nan 0.000 0.411 87 G N 4.058 112.897 108.800 0.065 0.000 2.512 87 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.254 87 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.254 87 G C 0.028 175.002 174.900 0.123 0.000 1.199 87 G CA 0.306 45.459 45.100 0.088 0.000 0.941 87 G HN 0.727 nan 8.290 nan 0.000 0.569 88 D N -0.431 120.041 120.400 0.120 0.000 2.540 88 D HA 0.191 4.831 4.640 -0.000 0.000 0.229 88 D C 0.925 177.316 176.300 0.152 0.000 1.250 88 D CA 0.845 54.933 54.000 0.146 0.000 0.817 88 D CB -0.275 40.589 40.800 0.107 0.000 1.060 88 D HN 0.754 nan 8.370 nan 0.000 0.508 89 N N 0.104 118.900 118.700 0.160 0.000 2.142 89 N HA 0.080 4.819 4.740 -0.000 0.000 0.233 89 N C -0.611 175.072 175.510 0.288 0.000 1.335 89 N CA -0.257 52.890 53.050 0.161 0.000 0.837 89 N CB 0.471 38.966 38.487 0.013 0.000 1.238 89 N HN -0.062 nan 8.380 nan 0.000 0.501 90 K N 1.072 121.611 120.400 0.231 0.000 2.426 90 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 90 K C -0.976 175.617 176.600 -0.011 0.000 0.936 90 K CA -0.409 55.946 56.287 0.114 0.000 0.801 90 K CB 2.660 35.182 32.500 0.038 0.000 1.139 90 K HN -0.002 nan 8.250 nan 0.000 0.424 91 L N 3.711 124.858 121.223 -0.127 0.000 2.287 91 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 91 L C -0.812 175.917 176.870 -0.236 0.000 1.022 91 L CA -1.057 53.597 54.840 -0.311 0.000 0.814 91 L CB 1.454 43.190 42.059 -0.539 0.000 1.217 91 L HN 0.291 nan 8.230 nan 0.000 0.420 92 V N 2.199 121.978 119.914 -0.225 0.000 2.789 92 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 92 V C -0.261 175.728 176.094 -0.175 0.000 1.073 92 V CA -0.393 61.808 62.300 -0.166 0.000 0.921 92 V CB 2.365 34.120 31.823 -0.112 0.000 1.009 92 V HN 0.788 nan 8.190 nan 0.000 0.426 93 T N 2.205 116.693 114.554 -0.110 0.000 2.885 93 T HA 0.585 4.935 4.350 -0.000 0.000 0.322 93 T C -1.197 173.529 174.700 0.043 0.000 1.387 93 T CA -0.198 61.871 62.100 -0.051 0.000 1.041 93 T CB 1.952 70.771 68.868 -0.082 0.000 1.287 93 T HN 0.734 nan 8.240 nan 0.000 0.491 94 T N 3.920 118.519 114.554 0.076 0.000 2.848 94 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 94 T C -1.318 173.476 174.700 0.156 0.000 0.995 94 T CA -0.568 61.541 62.100 0.016 0.000 0.970 94 T CB 0.542 69.392 68.868 -0.029 0.000 0.976 94 T HN 0.591 nan 8.240 nan 0.000 0.441 95 F N -0.688 119.249 119.950 -0.022 0.000 2.688 95 F HA 0.620 5.147 4.527 -0.001 0.000 0.308 95 F C 0.151 175.952 175.800 0.000 0.000 1.117 95 F CA -1.528 56.463 58.000 -0.015 0.000 0.976 95 F CB 1.298 40.288 39.000 -0.016 0.000 1.291 95 F HN 0.462 nan 8.300 nan 0.000 0.439 96 K N 2.119 122.579 120.400 0.101 0.000 2.975 96 K HA -0.337 3.983 4.320 -0.000 0.000 0.257 96 K C 0.077 176.616 176.600 -0.101 0.000 1.005 96 K CA 1.480 57.776 56.287 0.016 0.000 0.738 96 K CB -1.429 31.125 32.500 0.090 0.000 1.236 96 K HN 0.985 nan 8.250 nan 0.000 0.483 97 N N -1.692 116.938 118.700 -0.115 0.000 2.948 97 N HA -0.186 4.554 4.740 -0.000 0.000 0.239 97 N C -0.593 174.818 175.510 -0.166 0.000 0.954 97 N CA 1.304 54.282 53.050 -0.119 0.000 0.941 97 N CB -0.633 37.800 38.487 -0.090 0.000 1.101 97 N HN 0.329 nan 8.380 nan 0.000 0.579 98 I N 0.374 120.764 120.570 -0.300 0.000 2.377 98 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 98 I C 0.294 176.217 176.117 -0.323 0.000 0.987 98 I CA -0.742 60.375 61.300 -0.306 0.000 1.185 98 I CB 1.583 39.321 38.000 -0.437 0.000 1.341 98 I HN -0.091 nan 8.210 nan 0.000 0.455 99 K N 4.939 125.245 120.400 -0.157 0.000 2.347 99 K HA 0.338 4.657 4.320 -0.000 0.000 0.262 99 K C -0.751 175.796 176.600 -0.088 0.000 1.052 99 K CA -0.164 56.055 56.287 -0.114 0.000 0.946 99 K CB 1.203 33.663 32.500 -0.067 0.000 1.220 99 K HN 0.490 nan 8.250 nan 0.000 0.450 100 S N 3.793 119.443 115.700 -0.084 0.000 2.429 100 S HA 0.572 5.042 4.470 -0.000 0.000 0.302 100 S C -1.016 173.542 174.600 -0.070 0.000 1.115 100 S CA -0.617 57.551 58.200 -0.054 0.000 1.095 100 S CB 0.486 63.705 63.200 0.031 0.000 0.987 100 S HN 0.342 nan 8.310 nan 0.000 0.474 101 V N 4.918 124.783 119.914 -0.082 0.000 2.540 101 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 101 V C -0.244 175.796 176.094 -0.090 0.000 1.035 101 V CA -0.714 61.536 62.300 -0.084 0.000 0.873 101 V CB 2.110 33.897 31.823 -0.061 0.000 0.992 101 V HN 0.894 nan 8.190 nan 0.000 0.428 102 T N 4.040 118.538 114.554 -0.093 0.000 2.842 102 T HA 0.421 4.771 4.350 -0.000 0.000 0.308 102 T C -0.462 174.256 174.700 0.029 0.000 1.041 102 T CA -0.361 61.697 62.100 -0.070 0.000 0.964 102 T CB 0.986 69.771 68.868 -0.138 0.000 0.972 102 T HN 0.817 nan 8.240 nan 0.000 0.460 103 E N 3.642 123.862 120.200 0.033 0.000 2.171 103 E HA 0.569 4.919 4.350 -0.000 0.000 0.271 103 E C -1.169 175.463 176.600 0.054 0.000 0.916 103 E CA -0.797 55.643 56.400 0.067 0.000 0.774 103 E CB 1.125 30.839 29.700 0.023 0.000 1.128 103 E HN 0.459 nan 8.360 nan 0.000 0.403 104 L N 4.820 126.063 121.223 0.034 0.000 2.313 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 104 L C -1.155 175.677 176.870 -0.063 0.000 1.013 104 L CA -0.650 54.148 54.840 -0.069 0.000 0.816 104 L CB 1.097 42.955 42.059 -0.335 0.000 1.236 104 L HN 0.654 nan 8.230 nan 0.000 0.419 105 N N 4.165 122.847 118.700 -0.030 0.000 2.664 105 N HA 0.325 5.064 4.740 -0.000 0.000 0.257 105 N C 0.344 175.846 175.510 -0.013 0.000 1.108 105 N CA 0.483 53.521 53.050 -0.021 0.000 0.822 105 N CB 1.883 40.367 38.487 -0.005 0.000 1.199 105 N HN 0.969 nan 8.380 nan 0.000 0.529 106 G N 2.588 111.372 108.800 -0.028 0.000 2.720 106 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.293 106 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.293 106 G C 0.122 175.019 174.900 -0.006 0.000 1.256 106 G CA 0.352 45.441 45.100 -0.019 0.000 0.974 106 G HN 0.477 nan 8.290 nan 0.000 0.551 107 D N 1.385 121.792 120.400 0.012 0.000 2.433 107 D HA 0.218 4.858 4.640 -0.000 0.000 0.211 107 D C 0.956 177.309 176.300 0.088 0.000 1.114 107 D CA 0.380 54.398 54.000 0.030 0.000 0.837 107 D CB 0.557 41.352 40.800 -0.008 0.000 0.984 107 D HN 0.621 nan 8.370 nan 0.000 0.505 108 I N -0.074 120.542 120.570 0.077 0.000 2.359 108 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 108 I C -0.226 175.945 176.117 0.090 0.000 0.987 108 I CA -0.857 60.499 61.300 0.094 0.000 1.225 108 I CB 1.711 39.740 38.000 0.049 0.000 1.366 108 I HN -0.271 nan 8.210 nan 0.000 0.466 109 I N 4.793 125.424 120.570 0.102 0.000 2.436 109 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 109 I C -0.481 175.627 176.117 -0.016 0.000 1.010 109 I CA 0.069 61.376 61.300 0.012 0.000 1.098 109 I CB 1.751 39.672 38.000 -0.132 0.000 1.266 109 I HN 0.663 nan 8.210 nan 0.000 0.434 110 T N 6.290 120.828 114.554 -0.027 0.000 2.758 110 T HA 0.285 4.634 4.350 -0.000 0.000 0.285 110 T C -0.347 174.305 174.700 -0.079 0.000 0.981 110 T CA -0.532 61.540 62.100 -0.047 0.000 0.965 110 T CB 0.468 69.317 68.868 -0.032 0.000 0.927 110 T HN 0.488 nan 8.240 nan 0.000 0.448 111 N N 2.820 121.443 118.700 -0.129 0.000 2.444 111 N HA 0.229 4.969 4.740 -0.000 0.000 0.262 111 N C -1.227 174.139 175.510 -0.239 0.000 0.974 111 N CA -0.338 52.607 53.050 -0.175 0.000 0.933 111 N CB 1.211 39.576 38.487 -0.204 0.000 1.137 111 N HN 0.414 nan 8.380 nan 0.000 0.498 112 T N 4.714 119.159 114.554 -0.182 0.000 2.842 112 T HA 0.364 4.714 4.350 -0.000 0.000 0.308 112 T C 0.254 174.868 174.700 -0.143 0.000 1.041 112 T CA -0.445 61.553 62.100 -0.169 0.000 0.964 112 T CB 0.469 69.285 68.868 -0.086 0.000 0.972 112 T HN 0.406 nan 8.240 nan 0.000 0.460 113 M N 3.801 123.291 119.600 -0.185 0.000 2.055 113 M HA 0.279 4.758 4.480 -0.000 0.000 0.346 113 M C 0.332 176.703 176.300 0.117 0.000 1.074 113 M CA -0.761 54.502 55.300 -0.062 0.000 1.009 113 M CB 0.918 33.436 32.600 -0.137 0.000 1.423 113 M HN 0.531 nan 8.290 nan 0.000 0.410 114 T N 1.482 116.090 114.554 0.091 0.000 2.733 114 T HA 0.569 4.918 4.350 -0.000 0.000 0.294 114 T C -0.712 174.052 174.700 0.106 0.000 0.956 114 T CA -0.772 61.397 62.100 0.116 0.000 0.987 114 T CB 1.003 69.898 68.868 0.046 0.000 0.920 114 T HN 0.463 nan 8.240 nan 0.000 0.470 115 L N 5.102 126.410 121.223 0.143 0.000 2.294 115 L HA 0.661 5.000 4.340 -0.000 0.000 0.283 115 L C 0.984 177.847 176.870 -0.013 0.000 1.015 115 L CA 1.166 56.017 54.840 0.018 0.000 0.831 115 L CB 0.214 42.218 42.059 -0.093 0.000 1.217 115 L HN 1.110 nan 8.230 nan 0.000 0.420 116 G N 4.403 113.186 108.800 -0.028 0.000 2.698 116 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.337 116 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.337 116 G C 0.636 175.532 174.900 -0.006 0.000 1.196 116 G CA 0.691 45.775 45.100 -0.026 0.000 0.965 116 G HN 0.614 nan 8.290 nan 0.000 0.550 117 D N 0.936 121.333 120.400 -0.005 0.000 2.360 117 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 117 D C 1.126 177.443 176.300 0.030 0.000 1.047 117 D CA 0.180 54.185 54.000 0.008 0.000 0.854 117 D CB 0.611 41.410 40.800 -0.001 0.000 0.936 117 D HN 0.443 nan 8.370 nan 0.000 0.514 118 I N 1.906 122.502 120.570 0.043 0.000 2.352 118 I HA 0.082 4.251 4.170 -0.000 0.000 0.290 118 I C -0.163 176.050 176.117 0.160 0.000 1.036 118 I CA -0.425 60.932 61.300 0.095 0.000 1.336 118 I CB 1.653 39.714 38.000 0.101 0.000 1.407 118 I HN -0.377 nan 8.210 nan 0.000 0.497 119 V N 7.616 127.620 119.914 0.151 0.000 2.313 119 V HA 0.228 4.347 4.120 -0.000 0.000 0.278 119 V C -0.290 175.935 176.094 0.219 0.000 1.017 119 V CA -0.504 61.889 62.300 0.154 0.000 0.823 119 V CB 1.142 33.017 31.823 0.088 0.000 1.010 119 V HN 0.526 nan 8.190 nan 0.000 0.443 120 F N 5.680 125.633 119.950 0.005 0.000 2.334 120 F HA 0.512 5.038 4.527 -0.001 0.000 0.365 120 F C 0.338 176.076 175.800 -0.103 0.000 1.124 120 F CA -0.645 57.296 58.000 -0.099 0.000 1.166 120 F CB 0.334 39.064 39.000 -0.449 0.000 1.355 120 F HN 0.411 nan 8.300 nan 0.000 0.532 121 K N 6.942 127.383 120.400 0.068 0.000 2.265 121 K HA 0.466 4.786 4.320 -0.000 0.000 0.267 121 K C -0.985 175.543 176.600 -0.121 0.000 0.994 121 K CA -0.703 55.521 56.287 -0.104 0.000 0.860 121 K CB 1.044 33.538 32.500 -0.011 0.000 1.099 121 K HN 0.696 nan 8.250 nan 0.000 0.448 122 R N 4.613 124.971 120.500 -0.237 0.000 2.494 122 R HA 0.497 4.837 4.340 -0.000 0.000 0.305 122 R C -0.678 175.572 176.300 -0.084 0.000 0.959 122 R CA -0.685 55.325 56.100 -0.149 0.000 0.864 122 R CB 1.384 31.545 30.300 -0.231 0.000 1.159 122 R HN 0.519 nan 8.270 nan 0.000 0.446 123 I N 1.717 122.272 120.570 -0.025 0.000 2.439 123 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 123 I C -0.398 175.739 176.117 0.032 0.000 1.021 123 I CA -0.451 60.849 61.300 -0.001 0.000 1.091 123 I CB 2.101 40.107 38.000 0.009 0.000 1.242 123 I HN 0.516 nan 8.210 nan 0.000 0.439 124 S N 5.218 120.956 115.700 0.064 0.000 2.648 124 S HA 0.558 5.028 4.470 -0.000 0.000 0.305 124 S C -0.611 174.095 174.600 0.177 0.000 1.094 124 S CA -0.889 57.389 58.200 0.129 0.000 0.983 124 S CB 2.531 65.845 63.200 0.189 0.000 1.101 124 S HN 0.448 nan 8.310 nan 0.000 0.514 125 K N 1.246 121.738 120.400 0.153 0.000 2.316 125 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 125 K C -0.812 175.791 176.600 0.005 0.000 0.934 125 K CA -0.679 55.663 56.287 0.093 0.000 0.802 125 K CB 1.711 34.233 32.500 0.036 0.000 1.171 125 K HN 0.586 nan 8.250 nan 0.000 0.426 126 R N 4.820 125.246 120.500 -0.124 0.000 2.389 126 R HA 0.234 4.574 4.340 -0.000 0.000 0.295 126 R C 0.438 176.603 176.300 -0.224 0.000 1.075 126 R CA -0.168 55.675 56.100 -0.427 0.000 1.005 126 R CB 0.318 30.364 30.300 -0.424 0.000 0.987 126 R HN 0.599 nan 8.270 nan 0.000 0.452 127 I N 0.000 120.438 120.570 -0.220 0.000 2.984 127 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 127 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 127 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494