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 3k47_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRPLNCIVAV SQNMGIGKNG DLPWPPLRNE FKYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGRKTWFSI PEKNRPLKDR INIVLSRELK EPPRGAHFLA KSLDDALRLI DATA SEQUENCE EQPELASKVD MVWIVGGSSV YQEAMNQPGH LRLFVTRIMQ EFESDTFFPE DATA SEQUENCE IDLGKYKLLP EYPGVLSEVQ EEKGIKYKFE VYEKKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.068 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 2 R N 0.805 121.275 120.500 -0.049 0.000 2.610 2 R HA 0.460 4.937 4.340 0.228 0.000 0.171 2 R C -1.883 174.385 176.300 -0.055 0.000 0.892 2 R CA 0.603 56.684 56.100 -0.032 0.000 1.086 2 R CB -0.121 30.179 30.300 0.000 0.000 1.320 2 R HN 0.448 nan 8.270 nan 0.000 0.582 3 P HA 0.030 nan 4.420 nan 0.000 0.265 3 P C -1.327 175.835 177.300 -0.231 0.000 1.193 3 P CA 0.196 63.126 63.100 -0.285 0.000 0.765 3 P CB 0.489 31.875 31.700 -0.524 0.000 0.823 4 L N 4.439 125.556 121.223 -0.177 0.000 2.257 4 L HA 0.236 4.713 4.340 0.228 0.000 0.290 4 L C 0.349 177.127 176.870 -0.152 0.000 1.044 4 L CA 0.124 54.883 54.840 -0.135 0.000 0.810 4 L CB -0.093 41.953 42.059 -0.022 0.000 1.193 4 L HN 0.276 nan 8.230 nan 0.000 0.425 5 N N 3.141 121.653 118.700 -0.314 0.000 2.439 5 N HA 0.221 5.098 4.740 0.228 0.000 0.249 5 N C -0.768 174.744 175.510 0.003 0.000 1.003 5 N CA -0.334 52.523 53.050 -0.322 0.000 0.942 5 N CB 1.186 38.929 38.487 -1.239 0.000 1.115 5 N HN 0.454 nan 8.380 nan 0.000 0.505 6 C N 2.476 121.928 119.300 0.253 0.000 2.401 6 C HA 0.574 5.171 4.460 0.228 0.000 0.365 6 C C 0.881 176.186 174.990 0.526 0.000 1.250 6 C CA -0.714 58.568 59.018 0.440 0.000 2.131 6 C CB -0.448 27.544 27.740 0.420 0.000 2.445 6 C HN 0.690 nan 8.230 nan 0.000 0.550 7 I N 3.090 124.012 120.570 0.587 0.000 2.569 7 I HA 0.795 5.102 4.170 0.228 0.000 0.290 7 I C -1.020 175.321 176.117 0.374 0.000 1.088 7 I CA -0.076 61.522 61.300 0.497 0.000 1.047 7 I CB 1.345 39.629 38.000 0.473 0.000 1.237 7 I HN 0.514 nan 8.210 nan 0.000 0.421 8 V N 6.366 126.364 119.914 0.139 0.000 3.147 8 V HA 0.905 5.161 4.120 0.228 0.000 0.299 8 V C -1.396 174.692 176.094 -0.009 0.000 1.302 8 V CA -0.045 62.231 62.300 -0.040 0.000 1.015 8 V CB 2.183 33.588 31.823 -0.697 0.000 1.086 8 V HN 0.962 nan 8.190 nan 0.000 0.437 9 A N 4.164 127.013 122.820 0.048 0.000 2.330 9 A HA 0.912 5.368 4.320 0.228 0.000 0.327 9 A C -0.736 176.864 177.584 0.027 0.000 1.155 9 A CA -0.082 51.952 52.037 -0.006 0.000 0.803 9 A CB 1.594 20.571 19.000 -0.037 0.000 1.208 9 A HN 1.996 nan 8.150 nan 0.000 0.477 10 V N 1.054 120.903 119.914 -0.108 0.000 2.638 10 V HA 0.793 5.050 4.120 0.228 0.000 0.306 10 V C 0.135 176.218 176.094 -0.020 0.000 1.052 10 V CA -0.167 62.139 62.300 0.010 0.000 0.885 10 V CB 0.873 32.635 31.823 -0.102 0.000 0.999 10 V HN 1.273 nan 8.190 nan 0.000 0.424 11 S N 2.701 118.525 115.700 0.205 0.000 2.608 11 S HA 0.173 4.780 4.470 0.228 0.000 0.261 11 S C 1.031 175.720 174.600 0.149 0.000 1.314 11 S CA 0.611 58.946 58.200 0.225 0.000 0.992 11 S CB 0.987 64.531 63.200 0.572 0.000 0.935 11 S HN 1.010 nan 8.310 nan 0.000 0.564 12 Q N 1.194 121.067 119.800 0.123 0.000 2.152 12 Q HA -0.216 4.260 4.340 0.228 0.000 0.206 12 Q C 1.512 177.584 176.000 0.120 0.000 0.985 12 Q CA 1.966 57.822 55.803 0.088 0.000 0.863 12 Q CB -0.309 28.458 28.738 0.049 0.000 0.904 12 Q HN 0.898 nan 8.270 nan 0.000 0.422 13 N N -1.069 117.729 118.700 0.164 0.000 2.398 13 N HA -0.056 4.821 4.740 0.228 0.000 0.188 13 N C 0.049 175.757 175.510 0.330 0.000 1.122 13 N CA 0.532 53.715 53.050 0.222 0.000 0.866 13 N CB 0.572 39.206 38.487 0.244 0.000 0.970 13 N HN 0.236 nan 8.380 nan 0.000 0.462 14 M N -1.844 117.917 119.600 0.268 0.000 3.097 14 M HA -0.088 4.529 4.480 0.228 0.000 0.235 14 M C 0.278 176.722 176.300 0.240 0.000 0.518 14 M CA 0.374 55.856 55.300 0.303 0.000 0.897 14 M CB -2.097 30.733 32.600 0.383 0.000 3.185 14 M HN 0.274 nan 8.290 nan 0.000 0.327 15 G N 2.005 110.844 108.800 0.066 0.000 2.403 15 G HA2 0.607 4.704 3.960 0.228 0.000 0.259 15 G HA3 0.607 4.704 3.960 0.228 0.000 0.259 15 G C 0.058 174.987 174.900 0.048 0.000 1.244 15 G CA -0.275 44.685 45.100 -0.234 0.000 0.849 15 G HN 0.667 nan 8.290 nan 0.000 0.532 16 I N -0.923 119.585 120.570 -0.102 0.000 2.969 16 I HA 0.841 5.148 4.170 0.228 0.000 0.307 16 I C 0.389 176.357 176.117 -0.248 0.000 1.149 16 I CA -0.809 60.457 61.300 -0.056 0.000 1.008 16 I CB 2.200 40.292 38.000 0.154 0.000 1.232 16 I HN 1.220 nan 8.210 nan 0.000 0.435 17 G N 2.788 111.397 108.800 -0.319 0.000 3.176 17 G HA2 -0.159 3.938 3.960 0.228 0.000 0.405 17 G HA3 -0.159 3.938 3.960 0.228 0.000 0.405 17 G C -0.919 173.818 174.900 -0.271 0.000 0.496 17 G CA 0.224 45.165 45.100 -0.266 0.000 1.094 17 G HN 1.077 nan 8.290 nan 0.000 0.527 18 K N 2.292 122.537 120.400 -0.258 0.000 2.565 18 K HA 0.522 4.978 4.320 0.228 0.000 0.249 18 K C 0.712 177.232 176.600 -0.134 0.000 0.958 18 K CA -0.469 55.710 56.287 -0.179 0.000 0.806 18 K CB 0.545 32.930 32.500 -0.192 0.000 1.194 18 K HN 0.590 nan 8.250 nan 0.000 0.434 19 N N 3.291 121.943 118.700 -0.081 0.000 2.710 19 N HA -0.219 4.658 4.740 0.228 0.000 0.249 19 N C 0.325 175.796 175.510 -0.066 0.000 1.059 19 N CA 1.759 54.773 53.050 -0.059 0.000 0.720 19 N CB -1.235 37.220 38.487 -0.054 0.000 0.983 19 N HN 1.153 nan 8.380 nan 0.000 0.544 20 G N -1.325 107.434 108.800 -0.068 0.000 2.136 20 G HA2 -0.267 3.830 3.960 0.228 0.000 0.242 20 G HA3 -0.267 3.830 3.960 0.228 0.000 0.242 20 G C -0.457 174.387 174.900 -0.094 0.000 0.989 20 G CA 0.464 45.529 45.100 -0.058 0.000 0.682 20 G HN 0.672 nan 8.290 nan 0.000 0.522 21 D N -1.092 119.223 120.400 -0.142 0.000 2.583 21 D HA 0.561 5.338 4.640 0.228 0.000 0.248 21 D C 0.407 176.522 176.300 -0.308 0.000 1.209 21 D CA -0.657 53.225 54.000 -0.196 0.000 0.848 21 D CB 1.339 42.035 40.800 -0.173 0.000 1.431 21 D HN 0.118 nan 8.370 nan 0.000 0.436 22 L N 2.111 123.087 121.223 -0.411 0.000 2.439 22 L HA 0.238 4.715 4.340 0.228 0.000 0.269 22 L C -1.250 175.111 176.870 -0.848 0.000 1.179 22 L CA -1.177 53.214 54.840 -0.749 0.000 0.828 22 L CB 0.549 42.128 42.059 -0.800 0.000 1.106 22 L HN 0.340 nan 8.230 nan 0.000 0.467 23 P HA -0.094 nan 4.420 nan 0.000 0.222 23 P C -1.041 175.847 177.300 -0.687 0.000 1.147 23 P CA 0.850 63.474 63.100 -0.793 0.000 0.790 23 P CB 0.086 31.336 31.700 -0.751 0.000 0.780 24 W N -0.905 120.027 121.300 -0.613 0.000 2.719 24 W HA 0.652 5.446 4.660 0.224 0.000 0.352 24 W C -2.593 173.698 176.519 -0.380 0.000 1.085 24 W CA -3.021 53.814 57.345 -0.849 0.000 1.187 24 W CB -1.092 27.640 29.460 -1.213 0.000 1.417 24 W HN -0.353 nan 8.180 nan 0.000 0.557 25 P HA 0.170 nan 4.420 nan 0.000 0.272 25 P C -2.297 175.037 177.300 0.057 0.000 1.240 25 P CA -1.129 61.974 63.100 0.004 0.000 0.791 25 P CB -0.225 31.499 31.700 0.041 0.000 0.978 26 P HA -0.008 nan 4.420 nan 0.000 0.255 26 P C -0.401 176.920 177.300 0.035 0.000 1.161 26 P CA 0.935 64.036 63.100 0.003 0.000 0.768 26 P CB -0.115 31.559 31.700 -0.043 0.000 0.746 27 L N 5.074 126.322 121.223 0.043 0.000 2.328 27 L HA 0.259 4.736 4.340 0.228 0.000 0.280 27 L C 1.748 178.644 176.870 0.042 0.000 1.111 27 L CA -0.270 54.560 54.840 -0.017 0.000 0.909 27 L CB 0.362 42.297 42.059 -0.207 0.000 1.277 27 L HN 0.364 nan 8.230 nan 0.000 0.433 28 R N 0.875 121.419 120.500 0.073 0.000 2.115 28 R HA -0.072 4.405 4.340 0.228 0.000 0.226 28 R C 1.292 177.715 176.300 0.205 0.000 1.100 28 R CA 0.860 57.036 56.100 0.126 0.000 0.980 28 R CB 0.146 30.498 30.300 0.087 0.000 0.875 28 R HN 0.623 nan 8.270 nan 0.000 0.445 29 N N 0.620 119.430 118.700 0.183 0.000 2.250 29 N HA -0.130 4.747 4.740 0.228 0.000 0.181 29 N C 1.616 177.297 175.510 0.285 0.000 1.017 29 N CA 0.720 53.909 53.050 0.233 0.000 0.866 29 N CB -0.142 38.499 38.487 0.258 0.000 0.985 29 N HN 0.151 nan 8.380 nan 0.000 0.429 30 E N 0.490 120.802 120.200 0.187 0.000 2.110 30 E HA -0.147 4.340 4.350 0.228 0.000 0.193 30 E C 1.635 178.399 176.600 0.272 0.000 0.988 30 E CA 0.526 57.018 56.400 0.152 0.000 0.804 30 E CB -0.270 29.213 29.700 -0.362 0.000 0.745 30 E HN 0.261 nan 8.360 nan 0.000 0.458 31 F N 1.702 121.710 119.950 0.096 0.000 2.126 31 F HA -0.210 4.461 4.527 0.241 0.000 0.299 31 F C 2.205 178.108 175.800 0.171 0.000 1.096 31 F CA 1.629 59.706 58.000 0.128 0.000 1.255 31 F CB -0.106 38.929 39.000 0.058 0.000 0.997 31 F HN -0.069 nan 8.300 nan 0.000 0.479 32 K N -0.614 119.864 120.400 0.130 0.000 2.020 32 K HA -0.289 4.168 4.320 0.228 0.000 0.212 32 K C 2.032 178.589 176.600 -0.071 0.000 1.050 32 K CA 2.246 58.534 56.287 0.002 0.000 0.929 32 K CB -1.066 31.494 32.500 0.100 0.000 0.714 32 K HN 0.502 nan 8.250 nan 0.000 0.443 33 Y N -0.234 120.004 120.300 -0.104 0.000 2.181 33 Y HA -0.266 4.434 4.550 0.250 0.000 0.288 33 Y C 1.988 177.698 175.900 -0.317 0.000 1.146 33 Y CA 1.691 59.637 58.100 -0.255 0.000 1.164 33 Y CB -0.275 37.942 38.460 -0.405 0.000 0.982 33 Y HN 0.144 nan 8.280 nan 0.000 0.515 34 F N 0.947 120.686 119.950 -0.351 0.000 2.134 34 F HA -0.243 4.447 4.527 0.272 0.000 0.299 34 F C 2.223 177.611 175.800 -0.687 0.000 1.097 34 F CA 1.903 59.596 58.000 -0.512 0.000 1.264 34 F CB -0.483 38.345 39.000 -0.287 0.000 1.001 34 F HN 0.085 nan 8.300 nan 0.000 0.479 35 Q N 0.465 119.801 119.800 -0.774 0.000 2.016 35 Q HA -0.221 4.256 4.340 0.228 0.000 0.200 35 Q C 2.452 178.048 176.000 -0.674 0.000 0.978 35 Q CA 1.771 57.095 55.803 -0.799 0.000 0.833 35 Q CB -0.671 27.689 28.738 -0.630 0.000 0.895 35 Q HN 0.492 nan 8.270 nan 0.000 0.427 36 R N 0.071 120.249 120.500 -0.536 0.000 2.083 36 R HA -0.139 4.338 4.340 0.228 0.000 0.237 36 R C 2.246 178.195 176.300 -0.584 0.000 1.137 36 R CA 1.555 57.387 56.100 -0.448 0.000 0.951 36 R CB 0.023 30.128 30.300 -0.325 0.000 0.851 36 R HN 0.159 nan 8.270 nan 0.000 0.434 37 M N 0.133 119.216 119.600 -0.862 0.000 2.123 37 M HA -0.083 4.534 4.480 0.228 0.000 0.263 37 M C 2.437 177.901 176.300 -1.394 0.000 1.069 37 M CA 2.173 56.846 55.300 -1.044 0.000 1.133 37 M CB -1.158 30.612 32.600 -1.384 0.000 1.356 37 M HN 0.328 nan 8.290 nan 0.000 0.415 38 T N -2.542 110.982 114.554 -1.716 0.000 2.904 38 T HA -0.051 4.436 4.350 0.228 0.000 0.267 38 T C 1.697 175.870 174.700 -0.877 0.000 1.059 38 T CA 1.769 62.784 62.100 -1.810 0.000 1.137 38 T CB -0.716 67.212 68.868 -1.566 0.000 0.879 38 T HN 0.295 nan 8.240 nan 0.000 0.467 39 T N 1.778 115.931 114.554 -0.668 0.000 2.937 39 T HA 0.057 4.544 4.350 0.228 0.000 0.260 39 T C 0.938 175.491 174.700 -0.244 0.000 1.051 39 T CA 0.757 62.637 62.100 -0.367 0.000 1.141 39 T CB -0.461 68.212 68.868 -0.324 0.000 0.879 39 T HN 0.420 nan 8.240 nan 0.000 0.459 40 T N 3.738 118.131 114.554 -0.268 0.000 2.840 40 T HA 0.273 4.760 4.350 0.228 0.000 0.276 40 T C 0.399 175.066 174.700 -0.054 0.000 0.912 40 T CA -0.217 61.795 62.100 -0.148 0.000 1.116 40 T CB 0.127 68.906 68.868 -0.148 0.000 0.895 40 T HN 0.290 nan 8.240 nan 0.000 0.570 41 S N 2.445 118.127 115.700 -0.031 0.000 2.600 41 S HA 0.224 4.831 4.470 0.228 0.000 0.265 41 S C 1.399 176.006 174.600 0.011 0.000 1.325 41 S CA -0.246 57.960 58.200 0.010 0.000 1.002 41 S CB 0.662 63.861 63.200 -0.002 0.000 0.921 41 S HN 0.710 nan 8.310 nan 0.000 0.554 42 S N 1.159 116.872 115.700 0.023 0.000 2.559 42 S HA 0.352 4.959 4.470 0.228 0.000 0.226 42 S C -0.313 174.293 174.600 0.010 0.000 1.000 42 S CA -0.424 57.787 58.200 0.018 0.000 0.948 42 S CB -0.030 63.188 63.200 0.031 0.000 0.870 42 S HN 0.518 nan 8.310 nan 0.000 0.497 43 V N 1.720 121.638 119.914 0.007 0.000 2.577 43 V HA 0.475 4.732 4.120 0.228 0.000 0.303 43 V C -0.348 175.745 176.094 -0.001 0.000 1.042 43 V CA -0.865 61.437 62.300 0.003 0.000 0.872 43 V CB 1.613 33.439 31.823 0.005 0.000 0.998 43 V HN 0.328 nan 8.190 nan 0.000 0.423 44 E N 2.369 122.566 120.200 -0.004 0.000 2.413 44 E HA 0.417 4.904 4.350 0.228 0.000 0.263 44 E C 1.248 177.845 176.600 -0.005 0.000 1.015 44 E CA 1.732 58.128 56.400 -0.007 0.000 0.916 44 E CB 0.734 30.430 29.700 -0.006 0.000 0.947 44 E HN 1.026 nan 8.360 nan 0.000 0.440 45 G N 3.715 112.511 108.800 -0.007 0.000 2.358 45 G HA2 -0.295 3.802 3.960 0.228 0.000 0.224 45 G HA3 -0.295 3.802 3.960 0.228 0.000 0.224 45 G C -0.037 174.859 174.900 -0.007 0.000 1.073 45 G CA 0.263 45.359 45.100 -0.006 0.000 0.635 45 G HN 0.494 nan 8.290 nan 0.000 0.509 46 K N 1.336 121.734 120.400 -0.004 0.000 2.130 46 K HA 0.581 5.038 4.320 0.228 0.000 0.268 46 K C 0.121 176.719 176.600 -0.003 0.000 0.983 46 K CA -0.337 55.949 56.287 -0.001 0.000 0.893 46 K CB 1.148 33.650 32.500 0.004 0.000 1.066 46 K HN 0.402 nan 8.250 nan 0.000 0.450 47 Q N 1.597 121.396 119.800 -0.002 0.000 2.266 47 Q HA 0.270 4.747 4.340 0.228 0.000 0.261 47 Q C -0.600 175.415 176.000 0.024 0.000 0.985 47 Q CA -1.122 54.680 55.803 -0.002 0.000 0.873 47 Q CB 1.339 30.067 28.738 -0.017 0.000 1.306 47 Q HN 0.415 nan 8.270 nan 0.000 0.447 48 N N 1.043 119.766 118.700 0.038 0.000 2.444 48 N HA 0.276 5.153 4.740 0.228 0.000 0.255 48 N C -1.086 174.486 175.510 0.103 0.000 1.255 48 N CA -0.272 52.839 53.050 0.102 0.000 0.933 48 N CB 0.497 39.062 38.487 0.130 0.000 1.143 48 N HN 0.337 nan 8.380 nan 0.000 0.453 49 L N 1.385 122.703 121.223 0.159 0.000 2.386 49 L HA 0.619 5.096 4.340 0.228 0.000 0.271 49 L C -1.092 175.901 176.870 0.205 0.000 0.993 49 L CA -1.101 53.828 54.840 0.150 0.000 0.819 49 L CB 1.208 43.333 42.059 0.109 0.000 1.294 49 L HN 0.342 nan 8.230 nan 0.000 0.414 50 V N 2.832 122.864 119.914 0.196 0.000 2.555 50 V HA 0.675 4.932 4.120 0.228 0.000 0.302 50 V C -0.205 176.002 176.094 0.189 0.000 1.038 50 V CA -0.682 61.751 62.300 0.222 0.000 0.887 50 V CB 1.784 33.733 31.823 0.210 0.000 0.991 50 V HN 0.642 nan 8.190 nan 0.000 0.434 51 I N 6.045 126.717 120.570 0.170 0.000 2.433 51 I HA 0.666 4.973 4.170 0.228 0.000 0.292 51 I C -0.017 176.165 176.117 0.108 0.000 1.001 51 I CA -0.546 60.825 61.300 0.118 0.000 1.119 51 I CB 1.847 39.895 38.000 0.080 0.000 1.289 51 I HN 0.871 nan 8.210 nan 0.000 0.438 52 M N 3.784 123.436 119.600 0.087 0.000 2.575 52 M HA 0.743 5.360 4.480 0.228 0.000 0.284 52 M C -0.377 175.946 176.300 0.038 0.000 1.253 52 M CA -0.714 54.626 55.300 0.066 0.000 0.861 52 M CB 1.957 34.636 32.600 0.130 0.000 1.733 52 M HN 0.480 nan 8.290 nan 0.000 0.462 53 G N 0.753 109.562 108.800 0.016 0.000 2.569 53 G HA2 0.236 4.332 3.960 0.228 0.000 0.249 53 G HA3 0.236 4.332 3.960 0.228 0.000 0.249 53 G C 0.374 175.322 174.900 0.080 0.000 1.216 53 G CA -0.529 44.588 45.100 0.029 0.000 0.845 53 G HN 0.988 nan 8.290 nan 0.000 0.568 54 R N 0.611 121.167 120.500 0.093 0.000 2.091 54 R HA -0.120 4.357 4.340 0.228 0.000 0.238 54 R C 2.200 178.676 176.300 0.293 0.000 1.136 54 R CA 1.774 57.978 56.100 0.174 0.000 0.959 54 R CB -0.232 30.179 30.300 0.186 0.000 0.856 54 R HN 0.615 nan 8.270 nan 0.000 0.437 55 K N -0.784 119.742 120.400 0.209 0.000 2.097 55 K HA -0.055 4.401 4.320 0.228 0.000 0.205 55 K C 2.054 178.745 176.600 0.151 0.000 1.050 55 K CA 1.820 58.225 56.287 0.197 0.000 0.938 55 K CB -0.087 32.479 32.500 0.110 0.000 0.718 55 K HN 0.176 nan 8.250 nan 0.000 0.442 56 T N 0.846 115.466 114.554 0.109 0.000 2.746 56 T HA -0.194 4.293 4.350 0.228 0.000 0.267 56 T C 1.189 175.935 174.700 0.076 0.000 1.039 56 T CA 1.095 63.235 62.100 0.067 0.000 1.142 56 T CB -0.230 68.664 68.868 0.044 0.000 0.866 56 T HN 0.464 nan 8.240 nan 0.000 0.444 57 W N 1.303 122.547 121.300 -0.094 0.000 2.333 57 W HA -0.161 4.627 4.660 0.213 0.000 0.316 57 W C 1.446 177.796 176.519 -0.283 0.000 1.215 57 W CA 1.011 58.218 57.345 -0.229 0.000 1.278 57 W CB -0.715 28.511 29.460 -0.391 0.000 1.154 57 W HN 0.294 nan 8.180 nan 0.000 0.486 58 F N 1.485 121.495 119.950 0.100 0.000 2.546 58 F HA -0.127 4.541 4.527 0.236 0.000 0.298 58 F C 2.550 178.283 175.800 -0.111 0.000 1.120 58 F CA 1.371 59.343 58.000 -0.046 0.000 1.456 58 F CB -0.595 38.460 39.000 0.090 0.000 1.088 58 F HN -0.238 nan 8.300 nan 0.000 0.572 59 S N -0.025 115.683 115.700 0.014 0.000 2.489 59 S HA 0.094 4.701 4.470 0.228 0.000 0.228 59 S C 0.852 175.371 174.600 -0.135 0.000 0.995 59 S CA 0.168 58.337 58.200 -0.051 0.000 0.934 59 S CB -0.322 62.849 63.200 -0.047 0.000 0.771 59 S HN 0.115 nan 8.310 nan 0.000 0.522 60 I N 3.244 123.682 120.570 -0.221 0.000 2.496 60 I HA 0.160 4.467 4.170 0.228 0.000 0.285 60 I C -2.383 173.578 176.117 -0.260 0.000 1.080 60 I CA -2.417 58.725 61.300 -0.263 0.000 1.404 60 I CB 0.410 38.194 38.000 -0.360 0.000 1.403 60 I HN -0.105 nan 8.210 nan 0.000 0.539 61 P HA -0.090 nan 4.420 nan 0.000 0.264 61 P C 0.605 177.791 177.300 -0.191 0.000 1.183 61 P CA 0.164 63.164 63.100 -0.166 0.000 0.763 61 P CB 0.512 32.124 31.700 -0.146 0.000 0.807 62 E N 3.920 124.027 120.200 -0.154 0.000 2.209 62 E HA -0.259 4.228 4.350 0.228 0.000 0.196 62 E C 1.405 177.930 176.600 -0.124 0.000 0.993 62 E CA 1.294 57.602 56.400 -0.154 0.000 0.819 62 E CB 0.013 29.669 29.700 -0.074 0.000 0.745 62 E HN 0.459 nan 8.360 nan 0.000 0.477 63 K N -0.274 120.069 120.400 -0.095 0.000 2.283 63 K HA -0.073 4.384 4.320 0.228 0.000 0.202 63 K C 0.921 177.478 176.600 -0.072 0.000 1.048 63 K CA 1.147 57.393 56.287 -0.068 0.000 0.948 63 K CB 0.006 32.473 32.500 -0.055 0.000 0.742 63 K HN 0.014 nan 8.250 nan 0.000 0.458 64 N N 1.114 119.750 118.700 -0.106 0.000 2.295 64 N HA 0.085 4.962 4.740 0.228 0.000 0.221 64 N C -0.643 174.787 175.510 -0.132 0.000 1.129 64 N CA 0.061 53.060 53.050 -0.084 0.000 0.836 64 N CB 0.559 39.004 38.487 -0.070 0.000 1.040 64 N HN 0.194 nan 8.380 nan 0.000 0.494 65 R N 1.233 121.618 120.500 -0.192 0.000 2.562 65 R HA 0.421 4.898 4.340 0.228 0.000 0.298 65 R C -2.198 174.049 176.300 -0.088 0.000 0.961 65 R CA -1.356 54.567 56.100 -0.295 0.000 0.881 65 R CB 1.844 31.772 30.300 -0.619 0.000 1.159 65 R HN 0.033 nan 8.270 nan 0.000 0.450 66 P HA 0.111 nan 4.420 nan 0.000 0.277 66 P C -0.382 176.953 177.300 0.057 0.000 1.271 66 P CA -0.495 62.659 63.100 0.090 0.000 0.795 66 P CB 0.703 32.520 31.700 0.197 0.000 1.101 67 L N 0.932 122.220 121.223 0.108 0.000 2.584 67 L HA 0.003 4.480 4.340 0.228 0.000 0.272 67 L C 1.243 178.173 176.870 0.099 0.000 1.195 67 L CA -0.117 54.790 54.840 0.112 0.000 0.920 67 L CB -0.449 41.703 42.059 0.154 0.000 1.173 67 L HN 0.304 nan 8.230 nan 0.000 0.489 68 K N 2.841 123.278 120.400 0.062 0.000 2.295 68 K HA 0.069 4.526 4.320 0.228 0.000 0.270 68 K C 0.285 176.895 176.600 0.017 0.000 1.011 68 K CA -0.494 55.822 56.287 0.049 0.000 0.953 68 K CB 0.245 32.763 32.500 0.030 0.000 0.956 68 K HN 0.532 nan 8.250 nan 0.000 0.477 69 D N -0.091 120.323 120.400 0.024 0.000 2.983 69 D HA -0.210 4.567 4.640 0.228 0.000 0.225 69 D C -0.532 175.759 176.300 -0.014 0.000 1.174 69 D CA 1.144 55.141 54.000 -0.005 0.000 0.831 69 D CB -0.590 40.191 40.800 -0.032 0.000 1.104 69 D HN 0.545 nan 8.370 nan 0.000 0.421 70 R N -0.615 119.899 120.500 0.025 0.000 2.807 70 R HA 0.671 5.147 4.340 0.228 0.000 0.276 70 R C 0.047 176.405 176.300 0.096 0.000 0.979 70 R CA -0.844 55.277 56.100 0.036 0.000 0.928 70 R CB 1.607 31.923 30.300 0.026 0.000 1.191 70 R HN -0.070 nan 8.270 nan 0.000 0.471 71 I N 1.952 122.562 120.570 0.067 0.000 2.416 71 I HA 0.112 4.419 4.170 0.228 0.000 0.288 71 I C -0.035 176.269 176.117 0.312 0.000 1.051 71 I CA 0.155 61.505 61.300 0.084 0.000 1.375 71 I CB 0.605 38.632 38.000 0.045 0.000 1.407 71 I HN 0.336 nan 8.210 nan 0.000 0.516 72 N N 7.985 127.042 118.700 0.595 0.000 2.437 72 N HA 0.457 5.334 4.740 0.228 0.000 0.259 72 N C -0.819 174.815 175.510 0.206 0.000 0.983 72 N CA -0.483 52.765 53.050 0.330 0.000 0.937 72 N CB 1.732 40.389 38.487 0.283 0.000 1.122 72 N HN 0.398 nan 8.380 nan 0.000 0.499 73 I N 2.695 123.367 120.570 0.171 0.000 2.321 73 I HA 0.277 4.584 4.170 0.228 0.000 0.291 73 I C -0.047 176.064 176.117 -0.011 0.000 0.998 73 I CA -0.902 60.459 61.300 0.103 0.000 1.227 73 I CB 1.587 39.663 38.000 0.126 0.000 1.368 73 I HN 0.030 nan 8.210 nan 0.000 0.466 74 V N 7.225 127.056 119.914 -0.139 0.000 2.427 74 V HA 0.402 4.659 4.120 0.228 0.000 0.286 74 V C 0.139 176.177 176.094 -0.094 0.000 1.034 74 V CA -0.649 61.537 62.300 -0.190 0.000 0.893 74 V CB 1.714 33.239 31.823 -0.497 0.000 0.982 74 V HN 0.478 nan 8.190 nan 0.000 0.452 75 L N 3.963 125.159 121.223 -0.044 0.000 2.275 75 L HA 0.755 5.231 4.340 0.228 0.000 0.288 75 L C 0.111 176.979 176.870 -0.005 0.000 1.046 75 L CA 0.120 54.950 54.840 -0.016 0.000 0.805 75 L CB 1.552 43.610 42.059 -0.001 0.000 1.193 75 L HN 0.754 nan 8.230 nan 0.000 0.426 76 S N 2.118 117.818 115.700 0.000 0.000 2.548 76 S HA 0.372 4.979 4.470 0.228 0.000 0.278 76 S C 0.084 174.692 174.600 0.013 0.000 1.150 76 S CA -0.753 57.458 58.200 0.017 0.000 0.907 76 S CB 1.544 64.760 63.200 0.027 0.000 1.108 76 S HN 0.727 nan 8.310 nan 0.000 0.459 77 R N 2.049 122.560 120.500 0.017 0.000 2.300 77 R HA 0.251 4.728 4.340 0.228 0.000 0.199 77 R C 0.992 177.300 176.300 0.013 0.000 0.920 77 R CA 0.409 56.517 56.100 0.013 0.000 1.046 77 R CB 0.292 30.600 30.300 0.013 0.000 0.984 77 R HN 0.654 nan 8.270 nan 0.000 0.493 78 E N 0.137 120.348 120.200 0.018 0.000 2.391 78 E HA 0.164 4.651 4.350 0.228 0.000 0.206 78 E C -0.012 176.599 176.600 0.018 0.000 0.851 78 E CA -0.188 56.222 56.400 0.016 0.000 1.059 78 E CB 0.531 30.242 29.700 0.018 0.000 1.065 78 E HN 0.072 nan 8.360 nan 0.000 0.512 79 L N 2.037 123.276 121.223 0.027 0.000 2.483 79 L HA 0.023 4.500 4.340 0.228 0.000 0.276 79 L C 1.243 178.120 176.870 0.012 0.000 1.213 79 L CA 0.060 54.916 54.840 0.026 0.000 0.843 79 L CB 0.360 42.443 42.059 0.039 0.000 1.107 79 L HN -0.035 nan 8.230 nan 0.000 0.487 80 K N 1.210 121.616 120.400 0.010 0.000 2.365 80 K HA 0.234 4.690 4.320 0.228 0.000 0.195 80 K C 0.057 176.658 176.600 0.002 0.000 1.079 80 K CA 0.559 56.849 56.287 0.006 0.000 0.979 80 K CB 0.524 33.028 32.500 0.007 0.000 0.929 80 K HN 0.576 nan 8.250 nan 0.000 0.523 81 E N 1.666 121.866 120.200 -0.001 0.000 2.227 81 E HA 0.294 4.781 4.350 0.228 0.000 0.268 81 E C -2.574 174.004 176.600 -0.036 0.000 0.907 81 E CA -2.425 53.969 56.400 -0.011 0.000 0.786 81 E CB 1.598 31.295 29.700 -0.005 0.000 1.191 81 E HN -0.129 nan 8.360 nan 0.000 0.411 82 P HA 0.048 nan 4.420 nan 0.000 0.266 82 P C -2.483 174.730 177.300 -0.146 0.000 1.195 82 P CA -0.986 62.023 63.100 -0.151 0.000 0.768 82 P CB -0.536 31.055 31.700 -0.183 0.000 0.838 83 P HA 0.024 nan 4.420 nan 0.000 0.266 83 P C 0.086 177.340 177.300 -0.077 0.000 1.193 83 P CA 0.089 63.110 63.100 -0.131 0.000 0.770 83 P CB 0.285 31.666 31.700 -0.531 0.000 0.836 84 R N 2.562 123.124 120.500 0.104 0.000 2.480 84 R HA 0.278 4.755 4.340 0.228 0.000 0.303 84 R C 1.326 177.731 176.300 0.175 0.000 0.985 84 R CA 1.532 57.692 56.100 0.100 0.000 1.051 84 R CB -1.456 28.917 30.300 0.122 0.000 0.935 84 R HN 0.785 nan 8.270 nan 0.000 0.410 85 G N 2.167 111.003 108.800 0.059 0.000 2.279 85 G HA2 -0.241 3.856 3.960 0.228 0.000 0.223 85 G HA3 -0.241 3.856 3.960 0.228 0.000 0.223 85 G C 0.162 175.005 174.900 -0.094 0.000 1.015 85 G CA -0.004 45.140 45.100 0.074 0.000 0.621 85 G HN 1.006 nan 8.290 nan 0.000 0.506 86 A N 0.602 123.250 122.820 -0.286 0.000 2.440 86 A HA 0.601 5.058 4.320 0.228 0.000 0.251 86 A C 1.191 178.438 177.584 -0.562 0.000 1.089 86 A CA 0.703 52.357 52.037 -0.639 0.000 0.779 86 A CB 0.086 18.486 19.000 -1.000 0.000 1.022 86 A HN 0.431 nan 8.150 nan 0.000 0.492 87 H N 1.397 120.311 119.070 -0.261 0.000 2.372 87 H HA 0.123 4.816 4.556 0.229 0.000 0.301 87 H C -0.456 174.412 175.328 -0.766 0.000 1.065 87 H CA 1.256 57.016 56.048 -0.481 0.000 1.364 87 H CB 0.025 29.538 29.762 -0.416 0.000 1.406 87 H HN 0.622 nan 8.280 nan 0.000 0.521 88 F N -0.388 119.544 119.950 -0.029 0.000 2.599 88 F HA 0.396 5.049 4.527 0.210 0.000 0.311 88 F C -0.315 175.408 175.800 -0.129 0.000 1.076 88 F CA -0.755 57.212 58.000 -0.057 0.000 0.937 88 F CB 2.462 41.453 39.000 -0.016 0.000 1.282 88 F HN -0.198 nan 8.300 nan 0.000 0.460 89 L N 2.520 123.809 121.223 0.109 0.000 2.296 89 L HA 0.876 5.353 4.340 0.228 0.000 0.286 89 L C -0.888 176.006 176.870 0.039 0.000 1.023 89 L CA -0.455 54.391 54.840 0.009 0.000 0.812 89 L CB 1.228 43.273 42.059 -0.022 0.000 1.223 89 L HN 0.844 nan 8.230 nan 0.000 0.421 90 A N 4.153 126.977 122.820 0.007 0.000 2.401 90 A HA 0.416 4.872 4.320 0.228 0.000 0.310 90 A C 0.266 177.847 177.584 -0.006 0.000 1.075 90 A CA -0.736 51.300 52.037 -0.001 0.000 0.746 90 A CB 1.507 20.498 19.000 -0.015 0.000 1.277 90 A HN 0.853 nan 8.150 nan 0.000 0.425 91 K N 0.147 120.545 120.400 -0.004 0.000 2.487 91 K HA 0.152 4.609 4.320 0.228 0.000 0.192 91 K C 0.249 176.849 176.600 -0.000 0.000 1.027 91 K CA 1.090 57.377 56.287 -0.001 0.000 1.054 91 K CB -0.133 32.367 32.500 0.001 0.000 0.824 91 K HN 0.766 nan 8.250 nan 0.000 0.510 92 S N -0.964 114.734 115.700 -0.003 0.000 2.588 92 S HA 0.189 4.796 4.470 0.228 0.000 0.269 92 S C 0.256 174.854 174.600 -0.003 0.000 1.157 92 S CA -1.014 57.186 58.200 -0.001 0.000 0.824 92 S CB 1.033 64.233 63.200 -0.001 0.000 1.126 92 S HN 0.041 nan 8.310 nan 0.000 0.464 93 L N 1.225 122.450 121.223 0.002 0.000 2.046 93 L HA -0.002 4.475 4.340 0.228 0.000 0.208 93 L C 1.847 178.715 176.870 -0.004 0.000 1.077 93 L CA 2.220 57.062 54.840 0.004 0.000 0.747 93 L CB -0.885 41.182 42.059 0.014 0.000 0.896 93 L HN 0.841 nan 8.230 nan 0.000 0.432 94 D N -0.262 120.136 120.400 -0.003 0.000 2.104 94 D HA -0.205 4.572 4.640 0.228 0.000 0.194 94 D C 1.764 178.052 176.300 -0.021 0.000 0.994 94 D CA 1.562 55.556 54.000 -0.009 0.000 0.830 94 D CB -0.221 40.576 40.800 -0.006 0.000 0.959 94 D HN 0.401 nan 8.370 nan 0.000 0.452 95 D N 0.580 120.966 120.400 -0.022 0.000 2.106 95 D HA -0.164 4.613 4.640 0.228 0.000 0.191 95 D C 2.015 178.282 176.300 -0.056 0.000 0.997 95 D CA 1.663 55.642 54.000 -0.035 0.000 0.834 95 D CB -0.451 40.332 40.800 -0.028 0.000 0.956 95 D HN 0.166 nan 8.370 nan 0.000 0.448 96 A N 0.508 123.300 122.820 -0.047 0.000 1.865 96 A HA -0.165 4.292 4.320 0.228 0.000 0.217 96 A C 2.414 179.957 177.584 -0.069 0.000 1.191 96 A CA 1.282 53.282 52.037 -0.061 0.000 0.623 96 A CB -0.920 18.064 19.000 -0.026 0.000 0.826 96 A HN 0.258 nan 8.150 nan 0.000 0.444 97 L N -1.754 119.444 121.223 -0.043 0.000 2.131 97 L HA -0.154 4.323 4.340 0.228 0.000 0.210 97 L C 2.817 179.656 176.870 -0.051 0.000 1.092 97 L CA 1.371 56.187 54.840 -0.040 0.000 0.759 97 L CB -0.425 41.622 42.059 -0.020 0.000 0.903 97 L HN 0.269 nan 8.230 nan 0.000 0.435 98 R N 0.022 120.490 120.500 -0.053 0.000 2.092 98 R HA -0.144 4.333 4.340 0.228 0.000 0.231 98 R C 2.090 178.339 176.300 -0.086 0.000 1.119 98 R CA 1.054 57.120 56.100 -0.057 0.000 0.970 98 R CB -0.542 29.730 30.300 -0.046 0.000 0.864 98 R HN 0.165 nan 8.270 nan 0.000 0.440 99 L N 0.285 121.433 121.223 -0.125 0.000 2.093 99 L HA -0.040 4.437 4.340 0.228 0.000 0.208 99 L C 1.663 178.413 176.870 -0.199 0.000 1.085 99 L CA 1.691 56.412 54.840 -0.199 0.000 0.755 99 L CB -0.184 41.683 42.059 -0.320 0.000 0.904 99 L HN 0.180 nan 8.230 nan 0.000 0.435 100 I N -0.664 119.812 120.570 -0.157 0.000 2.493 100 I HA -0.138 4.169 4.170 0.228 0.000 0.254 100 I C 1.689 177.758 176.117 -0.080 0.000 1.160 100 I CA 0.614 61.842 61.300 -0.120 0.000 1.445 100 I CB -0.249 37.701 38.000 -0.083 0.000 1.086 100 I HN 0.224 nan 8.210 nan 0.000 0.433 101 E N 0.464 120.623 120.200 -0.068 0.000 2.465 101 E HA 0.053 4.539 4.350 0.228 0.000 0.191 101 E C 0.371 176.944 176.600 -0.045 0.000 1.053 101 E CA 0.092 56.464 56.400 -0.047 0.000 0.869 101 E CB -0.026 29.651 29.700 -0.037 0.000 0.977 101 E HN 0.271 nan 8.360 nan 0.000 0.483 102 Q N 0.230 119.994 119.800 -0.060 0.000 2.340 102 Q HA 0.103 4.580 4.340 0.228 0.000 0.249 102 Q C -1.606 174.373 176.000 -0.035 0.000 0.957 102 Q CA -1.808 53.965 55.803 -0.050 0.000 0.882 102 Q CB 0.537 29.234 28.738 -0.068 0.000 1.235 102 Q HN -0.007 nan 8.270 nan 0.000 0.439 103 P HA -0.166 nan 4.420 nan 0.000 0.217 103 P C 0.739 178.033 177.300 -0.009 0.000 1.150 103 P CA 1.235 64.327 63.100 -0.014 0.000 0.832 103 P CB 0.328 32.022 31.700 -0.009 0.000 0.787 104 E N -0.733 119.463 120.200 -0.007 0.000 2.265 104 E HA -0.130 4.357 4.350 0.228 0.000 0.196 104 E C 1.744 178.351 176.600 0.011 0.000 0.996 104 E CA 0.875 57.279 56.400 0.005 0.000 0.832 104 E CB -1.087 28.621 29.700 0.014 0.000 0.756 104 E HN 0.264 nan 8.360 nan 0.000 0.491 105 L N 0.242 121.461 121.223 -0.006 0.000 2.519 105 L HA 0.405 4.882 4.340 0.228 0.000 0.194 105 L C 0.664 177.530 176.870 -0.007 0.000 1.072 105 L CA 0.782 55.620 54.840 -0.003 0.000 0.845 105 L CB -0.456 41.569 42.059 -0.056 0.000 1.138 105 L HN -0.013 nan 8.230 nan 0.000 0.487 106 A N -0.139 122.669 122.820 -0.020 0.000 2.541 106 A HA 0.439 4.896 4.320 0.228 0.000 0.293 106 A C 1.007 178.587 177.584 -0.007 0.000 1.307 106 A CA 0.914 52.941 52.037 -0.016 0.000 0.978 106 A CB -0.863 18.124 19.000 -0.022 0.000 1.111 106 A HN 0.922 nan 8.150 nan 0.000 0.535 107 S N 0.810 116.509 115.700 -0.002 0.000 2.014 107 S HA -0.086 4.521 4.470 0.228 0.000 0.231 107 S C 0.767 175.369 174.600 0.004 0.000 1.098 107 S CA 0.554 58.755 58.200 0.001 0.000 1.042 107 S CB -1.414 61.787 63.200 0.001 0.000 1.222 107 S HN 0.616 nan 8.310 nan 0.000 0.575 108 K N 0.631 121.035 120.400 0.007 0.000 2.354 108 K HA 0.456 4.913 4.320 0.228 0.000 0.194 108 K C -0.218 176.387 176.600 0.008 0.000 1.038 108 K CA 0.720 57.012 56.287 0.008 0.000 1.052 108 K CB 1.457 33.966 32.500 0.016 0.000 0.861 108 K HN 0.365 nan 8.250 nan 0.000 0.535 109 V N 1.112 121.032 119.914 0.009 0.000 2.604 109 V HA 0.118 4.374 4.120 0.228 0.000 0.305 109 V C -0.119 175.981 176.094 0.011 0.000 1.043 109 V CA -0.526 61.782 62.300 0.014 0.000 0.888 109 V CB 2.075 33.905 31.823 0.011 0.000 0.995 109 V HN 0.027 nan 8.190 nan 0.000 0.429 110 D N 2.513 122.925 120.400 0.020 0.000 3.066 110 D HA 0.356 5.132 4.640 0.228 0.000 0.225 110 D C 0.449 176.756 176.300 0.011 0.000 1.397 110 D CA 0.127 54.138 54.000 0.019 0.000 1.344 110 D CB 0.369 41.186 40.800 0.029 0.000 0.934 110 D HN 0.426 nan 8.370 nan 0.000 0.202 111 M N 1.050 120.672 119.600 0.037 0.000 2.235 111 M HA 0.309 4.926 4.480 0.228 0.000 0.351 111 M C -0.646 175.622 176.300 -0.054 0.000 1.178 111 M CA -0.527 54.754 55.300 -0.031 0.000 1.143 111 M CB 2.056 34.694 32.600 0.064 0.000 1.530 111 M HN -0.094 nan 8.290 nan 0.000 0.461 112 V N 2.548 122.328 119.914 -0.224 0.000 2.370 112 V HA 0.286 4.543 4.120 0.228 0.000 0.279 112 V C -1.180 174.685 176.094 -0.381 0.000 1.029 112 V CA -0.519 61.684 62.300 -0.161 0.000 0.870 112 V CB 0.647 32.411 31.823 -0.099 0.000 0.984 112 V HN 0.763 nan 8.190 nan 0.000 0.451 113 W N 4.838 126.132 121.300 -0.010 0.000 2.417 113 W HA 0.614 5.226 4.660 -0.081 0.000 0.315 113 W C -0.351 176.213 176.519 0.075 0.000 1.045 113 W CA -0.699 56.649 57.345 0.004 0.000 1.221 113 W CB 1.374 30.787 29.460 -0.078 0.000 1.309 113 W HN 0.291 nan 8.180 nan 0.000 0.453 114 I N 5.356 126.102 120.570 0.293 0.000 2.337 114 I HA 0.039 4.346 4.170 0.228 0.000 0.291 114 I C 0.889 177.237 176.117 0.385 0.000 1.046 114 I CA -0.320 61.142 61.300 0.271 0.000 1.324 114 I CB 0.579 38.733 38.000 0.257 0.000 1.409 114 I HN 0.467 nan 8.210 nan 0.000 0.494 115 V N 3.312 123.400 119.914 0.289 0.000 3.214 115 V HA 0.724 4.980 4.120 0.228 0.000 0.330 115 V C 0.507 176.660 176.094 0.099 0.000 1.403 115 V CA 0.204 62.724 62.300 0.367 0.000 1.143 115 V CB -0.202 31.914 31.823 0.488 0.000 1.098 115 V HN 1.020 nan 8.190 nan 0.000 0.463 116 G N -1.419 107.187 108.800 -0.322 0.000 2.592 116 G HA2 0.496 4.593 3.960 0.228 0.000 0.685 116 G HA3 0.496 4.593 3.960 0.228 0.000 0.685 116 G C -0.343 174.356 174.900 -0.334 0.000 1.278 116 G CA -0.095 44.576 45.100 -0.715 0.000 0.822 116 G HN 1.508 nan 8.290 nan 0.000 0.652 117 G N -1.037 107.554 108.800 -0.349 0.000 2.721 117 G HA2 0.777 4.874 3.960 0.228 0.000 0.296 117 G HA3 0.777 4.874 3.960 0.228 0.000 0.296 117 G C 1.116 175.962 174.900 -0.090 0.000 1.383 117 G CA 0.914 45.938 45.100 -0.126 0.000 0.788 117 G HN 1.546 nan 8.290 nan 0.000 0.500 118 S N 0.103 115.876 115.700 0.121 0.000 2.380 118 S HA -0.234 4.373 4.470 0.228 0.000 0.229 118 S C 2.711 177.384 174.600 0.123 0.000 1.043 118 S CA 2.400 60.730 58.200 0.217 0.000 1.038 118 S CB -0.546 62.762 63.200 0.181 0.000 0.872 118 S HN 0.903 nan 8.310 nan 0.000 0.456 119 S N 1.706 117.439 115.700 0.055 0.000 2.368 119 S HA -0.075 4.532 4.470 0.228 0.000 0.225 119 S C 1.924 176.534 174.600 0.017 0.000 1.030 119 S CA 1.318 59.538 58.200 0.034 0.000 0.999 119 S CB -0.829 62.386 63.200 0.025 0.000 0.844 119 S HN 0.371 nan 8.310 nan 0.000 0.459 120 V N 0.656 120.548 119.914 -0.037 0.000 2.488 120 V HA -0.092 4.165 4.120 0.228 0.000 0.246 120 V C 2.156 178.256 176.094 0.008 0.000 1.046 120 V CA 1.309 63.578 62.300 -0.051 0.000 1.053 120 V CB -1.161 30.596 31.823 -0.110 0.000 0.679 120 V HN 0.485 nan 8.190 nan 0.000 0.458 121 Y N 0.459 120.816 120.300 0.095 0.000 2.128 121 Y HA -0.330 4.352 4.550 0.221 0.000 0.284 121 Y C 2.849 178.728 175.900 -0.035 0.000 1.154 121 Y CA 1.804 59.952 58.100 0.080 0.000 1.149 121 Y CB -0.350 38.196 38.460 0.144 0.000 0.976 121 Y HN 0.205 nan 8.280 nan 0.000 0.505 122 Q N 0.107 119.963 119.800 0.093 0.000 2.077 122 Q HA -0.226 4.251 4.340 0.228 0.000 0.206 122 Q C 2.246 178.266 176.000 0.033 0.000 0.989 122 Q CA 1.883 57.690 55.803 0.007 0.000 0.853 122 Q CB -0.056 28.687 28.738 0.008 0.000 0.907 122 Q HN 0.407 nan 8.270 nan 0.000 0.418 123 E N -0.392 119.837 120.200 0.048 0.000 2.028 123 E HA -0.176 4.311 4.350 0.228 0.000 0.191 123 E C 2.000 178.636 176.600 0.061 0.000 0.988 123 E CA 1.010 57.437 56.400 0.044 0.000 0.799 123 E CB -0.270 29.451 29.700 0.035 0.000 0.755 123 E HN 0.387 nan 8.360 nan 0.000 0.447 124 A N 1.210 124.081 122.820 0.085 0.000 1.927 124 A HA -0.229 4.228 4.320 0.228 0.000 0.220 124 A C 2.216 179.874 177.584 0.123 0.000 1.185 124 A CA 2.086 54.188 52.037 0.109 0.000 0.639 124 A CB -0.631 18.465 19.000 0.160 0.000 0.820 124 A HN 0.219 nan 8.150 nan 0.000 0.451 125 M N -0.314 119.360 119.600 0.123 0.000 2.557 125 M HA -0.038 4.579 4.480 0.228 0.000 0.259 125 M C 0.556 176.923 176.300 0.112 0.000 1.086 125 M CA 0.546 55.931 55.300 0.140 0.000 1.096 125 M CB -0.136 32.506 32.600 0.069 0.000 1.424 125 M HN 0.326 nan 8.290 nan 0.000 0.488 126 N N 0.135 118.878 118.700 0.072 0.000 2.314 126 N HA 0.039 4.916 4.740 0.228 0.000 0.200 126 N C -0.266 175.273 175.510 0.048 0.000 1.135 126 N CA 0.329 53.410 53.050 0.052 0.000 0.835 126 N CB 0.169 38.676 38.487 0.034 0.000 0.989 126 N HN 0.309 nan 8.380 nan 0.000 0.478 127 Q N 1.565 121.401 119.800 0.062 0.000 2.286 127 Q HA 0.286 4.762 4.340 0.228 0.000 0.257 127 Q C -1.921 174.104 176.000 0.042 0.000 0.941 127 Q CA -1.473 54.359 55.803 0.050 0.000 0.912 127 Q CB 0.930 29.701 28.738 0.056 0.000 1.192 127 Q HN 0.218 nan 8.270 nan 0.000 0.410 128 P HA 0.367 nan 4.420 nan 0.000 0.277 128 P C 0.015 177.334 177.300 0.031 0.000 1.271 128 P CA 0.071 63.182 63.100 0.019 0.000 0.795 128 P CB 0.653 32.359 31.700 0.010 0.000 1.101 129 G N -0.818 108.000 108.800 0.029 0.000 2.746 129 G HA2 -0.181 3.916 3.960 0.228 0.000 0.685 129 G HA3 -0.181 3.916 3.960 0.228 0.000 0.685 129 G C -0.691 174.278 174.900 0.114 0.000 1.350 129 G CA -0.564 44.572 45.100 0.059 0.000 0.837 129 G HN 0.915 nan 8.290 nan 0.000 0.564 130 H N 0.601 119.673 119.070 0.005 0.000 3.138 130 H HA 0.396 5.096 4.556 0.240 0.000 0.275 130 H C 0.307 175.657 175.328 0.037 0.000 0.997 130 H CA -0.099 55.958 56.048 0.014 0.000 1.460 130 H CB -0.015 29.754 29.762 0.012 0.000 1.524 130 H HN 0.433 nan 8.280 nan 0.000 0.532 131 L N 6.245 127.623 121.223 0.259 0.000 2.346 131 L HA 0.506 4.983 4.340 0.228 0.000 0.274 131 L C 0.294 177.297 176.870 0.222 0.000 1.007 131 L CA -0.566 54.385 54.840 0.185 0.000 0.818 131 L CB 1.675 43.900 42.059 0.277 0.000 1.284 131 L HN 0.675 nan 8.230 nan 0.000 0.424 132 R N 3.553 124.121 120.500 0.113 0.000 2.740 132 R HA 0.745 5.222 4.340 0.228 0.000 0.282 132 R C -1.256 175.123 176.300 0.132 0.000 0.969 132 R CA -0.894 55.255 56.100 0.082 0.000 0.918 132 R CB 2.548 32.809 30.300 -0.065 0.000 1.175 132 R HN 0.453 nan 8.270 nan 0.000 0.464 133 L N 3.074 124.337 121.223 0.068 0.000 2.372 133 L HA 0.473 4.950 4.340 0.228 0.000 0.274 133 L C -1.053 175.862 176.870 0.075 0.000 0.988 133 L CA -0.601 54.305 54.840 0.110 0.000 0.833 133 L CB 1.265 43.291 42.059 -0.054 0.000 1.236 133 L HN 0.482 nan 8.230 nan 0.000 0.410 134 F N 3.206 123.243 119.950 0.145 0.000 2.303 134 F HA 0.340 5.025 4.527 0.263 0.000 0.368 134 F C 0.190 176.090 175.800 0.167 0.000 1.105 134 F CA -0.562 57.558 58.000 0.201 0.000 1.153 134 F CB 1.378 40.553 39.000 0.292 0.000 1.362 134 F HN 0.060 nan 8.300 nan 0.000 0.511 135 V N 2.839 122.907 119.914 0.257 0.000 2.328 135 V HA 0.236 4.493 4.120 0.228 0.000 0.278 135 V C 0.154 176.342 176.094 0.157 0.000 1.021 135 V CA -0.720 61.626 62.300 0.077 0.000 0.838 135 V CB 1.273 33.064 31.823 -0.054 0.000 0.999 135 V HN 0.615 nan 8.190 nan 0.000 0.447 136 T N 6.238 120.873 114.554 0.136 0.000 2.752 136 T HA 0.229 4.716 4.350 0.228 0.000 0.295 136 T C 0.458 175.134 174.700 -0.039 0.000 0.923 136 T CA -0.399 61.767 62.100 0.110 0.000 1.112 136 T CB -0.014 68.924 68.868 0.117 0.000 0.884 136 T HN 0.379 nan 8.240 nan 0.000 0.525 137 R N 3.625 124.107 120.500 -0.030 0.000 2.248 137 R HA 0.191 4.668 4.340 0.228 0.000 0.337 137 R C -0.146 176.105 176.300 -0.082 0.000 1.106 137 R CA -0.612 55.456 56.100 -0.053 0.000 0.959 137 R CB 0.001 30.290 30.300 -0.017 0.000 1.075 137 R HN 0.496 nan 8.270 nan 0.000 0.480 138 I N 5.001 125.469 120.570 -0.170 0.000 2.389 138 I HA 0.036 4.342 4.170 0.228 0.000 0.295 138 I C 1.025 177.117 176.117 -0.042 0.000 1.117 138 I CA -0.314 60.879 61.300 -0.179 0.000 1.317 138 I CB -0.235 37.476 38.000 -0.481 0.000 1.431 138 I HN 0.374 nan 8.210 nan 0.000 0.521 139 M N 6.718 126.309 119.600 -0.014 0.000 3.445 139 M HA 0.138 4.755 4.480 0.228 0.000 0.224 139 M C 0.092 176.385 176.300 -0.011 0.000 1.551 139 M CA 0.842 56.133 55.300 -0.014 0.000 1.671 139 M CB -0.519 32.060 32.600 -0.035 0.000 1.159 139 M HN 0.545 nan 8.290 nan 0.000 0.547 140 Q N 0.414 120.211 119.800 -0.006 0.000 2.837 140 Q HA 0.132 4.609 4.340 0.228 0.000 0.239 140 Q C -1.453 174.490 176.000 -0.096 0.000 1.001 140 Q CA -0.560 55.187 55.803 -0.093 0.000 0.960 140 Q CB 1.633 30.273 28.738 -0.163 0.000 1.923 140 Q HN 0.512 nan 8.270 nan 0.000 0.471 141 E N 2.383 122.483 120.200 -0.167 0.000 2.313 141 E HA 0.389 4.876 4.350 0.228 0.000 0.276 141 E C -0.990 175.436 176.600 -0.291 0.000 1.031 141 E CA 0.235 56.583 56.400 -0.087 0.000 0.857 141 E CB 0.774 30.454 29.700 -0.032 0.000 1.040 141 E HN 0.212 nan 8.360 nan 0.000 0.408 142 F N 0.732 120.758 119.950 0.126 0.000 2.565 142 F HA 0.149 4.814 4.527 0.230 0.000 0.313 142 F C 0.562 176.389 175.800 0.045 0.000 1.091 142 F CA -0.948 57.119 58.000 0.111 0.000 0.915 142 F CB 1.602 40.725 39.000 0.205 0.000 1.208 142 F HN 0.310 nan 8.300 nan 0.000 0.453 143 E N 2.144 122.461 120.200 0.195 0.000 2.406 143 E HA 0.163 4.650 4.350 0.228 0.000 0.258 143 E C -1.006 175.604 176.600 0.016 0.000 1.043 143 E CA 0.298 56.760 56.400 0.103 0.000 0.929 143 E CB 0.562 30.312 29.700 0.084 0.000 0.969 143 E HN 0.591 nan 8.360 nan 0.000 0.462 144 S N 4.058 119.719 115.700 -0.065 0.000 2.513 144 S HA 0.146 4.753 4.470 0.228 0.000 0.299 144 S C 0.040 174.555 174.600 -0.142 0.000 1.087 144 S CA -0.991 57.043 58.200 -0.277 0.000 1.012 144 S CB 1.765 64.558 63.200 -0.679 0.000 1.044 144 S HN 0.483 nan 8.310 nan 0.000 0.485 145 D N 2.324 122.667 120.400 -0.096 0.000 2.119 145 D HA -0.051 4.726 4.640 0.228 0.000 0.199 145 D C 1.411 177.810 176.300 0.166 0.000 0.987 145 D CA 1.591 55.616 54.000 0.042 0.000 0.858 145 D CB -0.278 40.519 40.800 -0.005 0.000 1.008 145 D HN 0.616 nan 8.370 nan 0.000 0.450 146 T N -1.787 112.782 114.554 0.026 0.000 2.927 146 T HA 0.534 5.021 4.350 0.228 0.000 0.281 146 T C -0.670 174.026 174.700 -0.005 0.000 0.998 146 T CA -0.673 61.531 62.100 0.174 0.000 1.019 146 T CB 0.633 69.570 68.868 0.115 0.000 1.061 146 T HN -0.088 nan 8.240 nan 0.000 0.518 147 F N 0.514 120.532 119.950 0.114 0.000 2.613 147 F HA 0.595 5.258 4.527 0.228 0.000 0.314 147 F C -0.591 175.328 175.800 0.197 0.000 1.075 147 F CA -1.539 56.551 58.000 0.149 0.000 0.945 147 F CB 1.568 40.633 39.000 0.109 0.000 1.310 147 F HN 0.653 nan 8.300 nan 0.000 0.467 148 F N 3.513 123.598 119.950 0.226 0.000 2.396 148 F HA 0.603 5.265 4.527 0.224 0.000 0.343 148 F C -2.182 173.674 175.800 0.093 0.000 1.104 148 F CA -2.523 55.544 58.000 0.112 0.000 1.161 148 F CB 0.714 39.714 39.000 -0.001 0.000 1.146 148 F HN 0.200 nan 8.300 nan 0.000 0.522 149 P HA -0.045 nan 4.420 nan 0.000 0.267 149 P C -0.913 176.231 177.300 -0.261 0.000 1.200 149 P CA -0.080 62.790 63.100 -0.384 0.000 0.772 149 P CB 0.381 31.798 31.700 -0.472 0.000 0.855 150 E N 1.803 121.946 120.200 -0.096 0.000 2.452 150 E HA -0.016 4.471 4.350 0.228 0.000 0.261 150 E C -0.640 175.930 176.600 -0.051 0.000 0.987 150 E CA 0.005 56.389 56.400 -0.027 0.000 0.926 150 E CB 0.165 29.863 29.700 -0.003 0.000 0.934 150 E HN 0.278 nan 8.360 nan 0.000 0.452 151 I N 4.499 125.049 120.570 -0.033 0.000 2.306 151 I HA 0.034 4.341 4.170 0.228 0.000 0.288 151 I C 0.069 176.212 176.117 0.043 0.000 1.036 151 I CA -0.376 60.865 61.300 -0.097 0.000 1.221 151 I CB 0.978 38.792 38.000 -0.310 0.000 1.385 151 I HN 0.401 nan 8.210 nan 0.000 0.472 152 D N 6.940 127.443 120.400 0.172 0.000 2.342 152 D HA 0.072 4.849 4.640 0.228 0.000 0.260 152 D C 1.005 177.438 176.300 0.222 0.000 1.278 152 D CA 0.208 54.310 54.000 0.171 0.000 0.910 152 D CB 1.007 41.904 40.800 0.161 0.000 1.079 152 D HN 0.481 nan 8.370 nan 0.000 0.496 153 L N 3.019 124.338 121.223 0.161 0.000 2.551 153 L HA -0.000 4.477 4.340 0.228 0.000 0.228 153 L C 2.120 179.068 176.870 0.130 0.000 1.153 153 L CA 0.648 55.595 54.840 0.179 0.000 0.851 153 L CB -0.105 42.044 42.059 0.150 0.000 0.959 153 L HN 0.447 nan 8.230 nan 0.000 0.451 154 G N -0.423 108.431 108.800 0.089 0.000 2.430 154 G HA2 -0.177 3.920 3.960 0.228 0.000 0.216 154 G HA3 -0.177 3.920 3.960 0.228 0.000 0.216 154 G C 1.775 176.685 174.900 0.016 0.000 1.146 154 G CA 0.106 45.235 45.100 0.048 0.000 0.793 154 G HN 0.224 nan 8.290 nan 0.000 0.537 155 K N -1.025 119.379 120.400 0.007 0.000 2.099 155 K HA 0.140 4.597 4.320 0.228 0.000 0.203 155 K C -0.298 176.140 176.600 -0.270 0.000 1.047 155 K CA 0.088 56.290 56.287 -0.142 0.000 0.963 155 K CB 0.073 32.471 32.500 -0.170 0.000 0.759 155 K HN 0.299 nan 8.250 nan 0.000 0.451 156 Y N 1.834 122.192 120.300 0.097 0.000 2.341 156 Y HA 0.209 4.894 4.550 0.225 0.000 0.340 156 Y C -0.163 175.855 175.900 0.196 0.000 0.997 156 Y CA -0.522 57.676 58.100 0.163 0.000 1.149 156 Y CB 1.188 39.769 38.460 0.202 0.000 1.171 156 Y HN -0.199 nan 8.280 nan 0.000 0.494 157 K N 4.370 124.921 120.400 0.251 0.000 2.339 157 K HA 0.172 4.629 4.320 0.228 0.000 0.286 157 K C -0.488 176.175 176.600 0.105 0.000 1.050 157 K CA -0.475 55.902 56.287 0.150 0.000 0.956 157 K CB 0.463 33.008 32.500 0.076 0.000 0.990 157 K HN 0.634 nan 8.250 nan 0.000 0.475 158 L N 7.287 128.488 121.223 -0.038 0.000 2.433 158 L HA 0.116 4.592 4.340 0.228 0.000 0.275 158 L C -0.616 176.132 176.870 -0.202 0.000 1.128 158 L CA -0.072 54.541 54.840 -0.378 0.000 0.875 158 L CB 0.097 41.926 42.059 -0.382 0.000 1.171 158 L HN 0.686 nan 8.230 nan 0.000 0.463 159 L N 8.301 129.408 121.223 -0.193 0.000 2.410 159 L HA 0.151 4.628 4.340 0.228 0.000 0.273 159 L C -0.917 175.922 176.870 -0.052 0.000 1.152 159 L CA -1.239 53.565 54.840 -0.060 0.000 0.855 159 L CB 0.279 42.355 42.059 0.029 0.000 1.129 159 L HN 0.531 nan 8.230 nan 0.000 0.463 160 P HA -0.102 nan 4.420 nan 0.000 0.217 160 P C -0.109 177.201 177.300 0.018 0.000 1.151 160 P CA 1.116 64.210 63.100 -0.010 0.000 0.828 160 P CB 0.253 31.952 31.700 -0.002 0.000 0.788 161 E N -1.857 118.372 120.200 0.048 0.000 2.429 161 E HA 0.434 4.921 4.350 0.228 0.000 0.276 161 E C -1.782 174.917 176.600 0.166 0.000 0.953 161 E CA -1.053 55.398 56.400 0.086 0.000 0.787 161 E CB 1.785 31.518 29.700 0.056 0.000 1.307 161 E HN -0.048 nan 8.360 nan 0.000 0.458 162 Y N 0.976 121.306 120.300 0.051 0.000 2.470 162 Y HA 0.333 5.014 4.550 0.218 0.000 0.341 162 Y C -2.567 173.398 175.900 0.108 0.000 1.021 162 Y CA -2.027 56.118 58.100 0.075 0.000 1.025 162 Y CB 2.110 40.615 38.460 0.074 0.000 1.266 162 Y HN 0.415 nan 8.280 nan 0.000 0.448 163 P HA 0.079 nan 4.420 nan 0.000 0.261 163 P C 0.665 178.010 177.300 0.076 0.000 1.173 163 P CA 1.908 64.911 63.100 -0.161 0.000 0.760 163 P CB 0.534 32.070 31.700 -0.274 0.000 0.783 164 G N 1.626 110.482 108.800 0.094 0.000 2.175 164 G HA2 -0.218 3.879 3.960 0.228 0.000 0.265 164 G HA3 -0.218 3.879 3.960 0.228 0.000 0.265 164 G C -0.009 175.013 174.900 0.203 0.000 0.979 164 G CA 0.128 45.303 45.100 0.125 0.000 0.663 164 G HN 0.572 nan 8.290 nan 0.000 0.533 165 V N 0.917 120.997 119.914 0.277 0.000 2.417 165 V HA 0.684 4.941 4.120 0.228 0.000 0.291 165 V C 0.398 176.640 176.094 0.247 0.000 1.024 165 V CA -0.856 61.642 62.300 0.329 0.000 0.861 165 V CB 1.650 33.739 31.823 0.444 0.000 0.985 165 V HN 0.257 nan 8.190 nan 0.000 0.436 166 L N 3.807 125.181 121.223 0.251 0.000 2.307 166 L HA 0.428 4.905 4.340 0.228 0.000 0.282 166 L C 1.138 178.138 176.870 0.217 0.000 1.051 166 L CA 0.415 55.377 54.840 0.203 0.000 0.804 166 L CB 2.020 44.184 42.059 0.175 0.000 1.197 166 L HN 0.791 nan 8.230 nan 0.000 0.431 167 S N -0.840 114.926 115.700 0.111 0.000 2.524 167 S HA 0.192 4.799 4.470 0.228 0.000 0.215 167 S C 0.352 174.938 174.600 -0.024 0.000 0.986 167 S CA -0.507 57.726 58.200 0.055 0.000 0.911 167 S CB -0.212 63.014 63.200 0.043 0.000 0.805 167 S HN 0.598 nan 8.310 nan 0.000 0.501 168 E N 2.055 122.235 120.200 -0.034 0.000 2.404 168 E HA 0.318 4.805 4.350 0.228 0.000 0.261 168 E C -0.364 176.127 176.600 -0.183 0.000 1.074 168 E CA -0.324 56.025 56.400 -0.086 0.000 0.917 168 E CB 0.437 30.097 29.700 -0.067 0.000 0.965 168 E HN 0.017 nan 8.360 nan 0.000 0.433 169 V N 3.731 123.528 119.914 -0.194 0.000 2.617 169 V HA -0.084 4.173 4.120 0.228 0.000 0.304 169 V C 0.319 176.196 176.094 -0.362 0.000 1.040 169 V CA 0.361 62.492 62.300 -0.282 0.000 1.149 169 V CB 0.189 31.889 31.823 -0.206 0.000 0.914 169 V HN 0.524 nan 8.190 nan 0.000 0.487 170 Q N 3.566 122.995 119.800 -0.619 0.000 2.297 170 Q HA 0.682 5.159 4.340 0.228 0.000 0.269 170 Q C -0.455 175.078 176.000 -0.777 0.000 1.051 170 Q CA -0.599 54.761 55.803 -0.739 0.000 0.869 170 Q CB 2.730 30.765 28.738 -1.171 0.000 1.346 170 Q HN 0.851 nan 8.270 nan 0.000 0.457 171 E N 0.525 120.428 120.200 -0.495 0.000 2.352 171 E HA 0.346 4.833 4.350 0.228 0.000 0.280 171 E C -1.720 174.868 176.600 -0.019 0.000 0.930 171 E CA -0.146 56.108 56.400 -0.244 0.000 0.765 171 E CB 2.007 31.618 29.700 -0.149 0.000 1.219 171 E HN 0.594 nan 8.360 nan 0.000 0.434 172 E N 3.787 124.063 120.200 0.128 0.000 2.294 172 E HA 0.216 4.703 4.350 0.228 0.000 0.272 172 E C -1.217 175.451 176.600 0.113 0.000 0.896 172 E CA -0.384 56.105 56.400 0.148 0.000 0.802 172 E CB 0.850 30.702 29.700 0.252 0.000 1.267 172 E HN 0.609 nan 8.360 nan 0.000 0.406 173 K N 2.805 123.251 120.400 0.076 0.000 3.125 173 K HA -0.248 4.209 4.320 0.228 0.000 0.268 173 K C 0.615 177.260 176.600 0.074 0.000 1.078 173 K CA 0.700 57.029 56.287 0.070 0.000 0.775 173 K CB -1.634 30.912 32.500 0.077 0.000 1.253 173 K HN 1.041 nan 8.250 nan 0.000 0.486 174 G N -0.278 108.555 108.800 0.056 0.000 2.184 174 G HA2 -0.314 3.783 3.960 0.228 0.000 0.264 174 G HA3 -0.314 3.783 3.960 0.228 0.000 0.264 174 G C 0.162 175.100 174.900 0.063 0.000 0.975 174 G CA 0.577 45.706 45.100 0.048 0.000 0.642 174 G HN 0.399 nan 8.290 nan 0.000 0.536 175 I N 1.477 122.105 120.570 0.097 0.000 2.328 175 I HA 0.320 4.627 4.170 0.228 0.000 0.287 175 I C 0.466 176.658 176.117 0.125 0.000 1.012 175 I CA -0.687 60.692 61.300 0.131 0.000 1.195 175 I CB 1.302 39.411 38.000 0.181 0.000 1.350 175 I HN -0.067 nan 8.210 nan 0.000 0.464 176 K N 6.926 127.350 120.400 0.040 0.000 2.218 176 K HA 0.515 4.972 4.320 0.228 0.000 0.276 176 K C -1.117 175.482 176.600 -0.001 0.000 1.022 176 K CA -0.430 55.814 56.287 -0.071 0.000 0.946 176 K CB 1.131 33.578 32.500 -0.088 0.000 1.000 176 K HN 0.558 nan 8.250 nan 0.000 0.468 177 Y N -1.223 118.944 120.300 -0.222 0.000 2.677 177 Y HA 0.483 5.169 4.550 0.228 0.000 0.334 177 Y C -1.394 174.251 175.900 -0.425 0.000 1.196 177 Y CA -1.468 56.451 58.100 -0.302 0.000 1.059 177 Y CB 1.309 39.566 38.460 -0.339 0.000 1.315 177 Y HN 0.579 nan 8.280 nan 0.000 0.455 178 K N 0.923 121.135 120.400 -0.315 0.000 2.533 178 K HA 0.659 5.116 4.320 0.228 0.000 0.272 178 K C -2.153 174.192 176.600 -0.424 0.000 0.985 178 K CA -0.853 55.125 56.287 -0.515 0.000 0.876 178 K CB 2.409 34.737 32.500 -0.287 0.000 1.452 178 K HN 0.644 nan 8.250 nan 0.000 0.439 179 F N 1.130 121.025 119.950 -0.091 0.000 2.415 179 F HA 0.365 5.036 4.527 0.240 0.000 0.348 179 F C 0.136 175.919 175.800 -0.028 0.000 1.119 179 F CA -0.659 57.272 58.000 -0.114 0.000 1.069 179 F CB 1.728 40.536 39.000 -0.321 0.000 1.124 179 F HN 0.368 nan 8.300 nan 0.000 0.472 180 E N 2.099 122.424 120.200 0.209 0.000 2.277 180 E HA 0.650 5.137 4.350 0.228 0.000 0.266 180 E C -1.415 175.201 176.600 0.028 0.000 0.901 180 E CA -1.094 55.350 56.400 0.072 0.000 0.782 180 E CB 3.260 33.010 29.700 0.083 0.000 1.228 180 E HN 0.256 nan 8.360 nan 0.000 0.424 181 V N 2.539 122.327 119.914 -0.211 0.000 2.483 181 V HA 0.340 4.597 4.120 0.228 0.000 0.297 181 V C -1.280 174.576 176.094 -0.396 0.000 1.027 181 V CA -0.864 61.184 62.300 -0.419 0.000 0.855 181 V CB 0.427 31.819 31.823 -0.719 0.000 0.995 181 V HN 0.565 nan 8.190 nan 0.000 0.424 182 Y N 1.878 122.059 120.300 -0.198 0.000 2.496 182 Y HA 0.701 5.386 4.550 0.224 0.000 0.331 182 Y C 0.320 176.255 175.900 0.059 0.000 1.140 182 Y CA -0.906 57.186 58.100 -0.013 0.000 1.166 182 Y CB 1.716 40.184 38.460 0.013 0.000 1.249 182 Y HN 0.646 nan 8.280 nan 0.000 0.479 183 E N 2.052 122.454 120.200 0.336 0.000 2.290 183 E HA 0.304 4.791 4.350 0.228 0.000 0.274 183 E C -1.744 174.981 176.600 0.209 0.000 0.889 183 E CA -0.935 55.636 56.400 0.284 0.000 0.760 183 E CB 1.506 31.315 29.700 0.181 0.000 1.206 183 E HN 0.602 nan 8.360 nan 0.000 0.419 184 K N 4.437 124.915 120.400 0.131 0.000 2.394 184 K HA 0.314 4.771 4.320 0.228 0.000 0.260 184 K C -0.595 176.011 176.600 0.011 0.000 0.967 184 K CA -0.716 55.486 56.287 -0.142 0.000 0.855 184 K CB 0.974 33.149 32.500 -0.542 0.000 1.101 184 K HN 0.269 nan 8.250 nan 0.000 0.433 185 K N 2.331 122.685 120.400 -0.076 0.000 2.179 185 K HA 0.249 4.706 4.320 0.228 0.000 0.238 185 K C -0.422 176.116 176.600 -0.103 0.000 1.033 185 K CA 0.079 56.263 56.287 -0.173 0.000 0.926 185 K CB 0.799 33.159 32.500 -0.233 0.000 1.151 185 K HN 1.101 nan 8.250 nan 0.000 0.492 186 D N 0.000 120.329 120.400 -0.119 0.000 6.856 186 D HA 0.000 4.777 4.640 0.228 0.000 0.175 186 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 186 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683