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 3d80_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 0.000 176.067 176.094 -0.045 0.000 1.182 1 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 R N 1.087 121.573 120.500 -0.023 0.000 2.093 2 R HA 0.141 4.594 4.340 0.188 0.000 0.224 2 R C -1.520 174.772 176.300 -0.014 0.000 1.101 2 R CA 0.814 56.910 56.100 -0.007 0.000 0.979 2 R CB -0.903 29.407 30.300 0.018 0.000 0.877 2 R HN 0.461 nan 8.270 nan 0.000 0.441 3 P HA 0.037 nan 4.420 nan 0.000 0.275 3 P C -1.243 175.941 177.300 -0.194 0.000 1.227 3 P CA -0.158 62.843 63.100 -0.164 0.000 0.781 3 P CB 0.703 32.236 31.700 -0.278 0.000 0.906 4 L N 3.707 124.819 121.223 -0.184 0.000 2.307 4 L HA 0.426 4.879 4.340 0.188 0.000 0.284 4 L C -0.516 176.247 176.870 -0.179 0.000 1.023 4 L CA -0.230 54.523 54.840 -0.145 0.000 0.810 4 L CB 0.651 42.685 42.059 -0.041 0.000 1.231 4 L HN 0.279 nan 8.230 nan 0.000 0.423 5 N N 3.795 122.330 118.700 -0.275 0.000 2.372 5 N HA 0.413 5.265 4.740 0.188 0.000 0.291 5 N C -1.290 174.243 175.510 0.039 0.000 1.024 5 N CA -0.370 52.517 53.050 -0.271 0.000 0.873 5 N CB 1.679 39.507 38.487 -1.098 0.000 1.206 5 N HN 0.532 nan 8.380 nan 0.000 0.486 6 C N 2.045 121.506 119.300 0.269 0.000 2.376 6 C HA 0.622 5.195 4.460 0.188 0.000 0.335 6 C C 0.594 175.919 174.990 0.558 0.000 1.229 6 C CA -0.759 58.531 59.018 0.454 0.000 1.867 6 C CB 0.191 28.199 27.740 0.447 0.000 2.319 6 C HN 0.674 nan 8.230 nan 0.000 0.515 7 I N 2.893 123.833 120.570 0.617 0.000 2.533 7 I HA 0.812 5.094 4.170 0.188 0.000 0.290 7 I C -1.083 175.282 176.117 0.414 0.000 1.056 7 I CA -0.152 61.466 61.300 0.529 0.000 1.057 7 I CB 1.328 39.610 38.000 0.469 0.000 1.240 7 I HN 0.514 nan 8.210 nan 0.000 0.423 8 V N 6.352 126.381 119.914 0.192 0.000 3.178 8 V HA 0.886 5.119 4.120 0.188 0.000 0.302 8 V C -1.373 174.742 176.094 0.034 0.000 1.262 8 V CA -0.219 62.101 62.300 0.033 0.000 1.030 8 V CB 2.240 33.726 31.823 -0.562 0.000 1.074 8 V HN 0.870 nan 8.190 nan 0.000 0.438 9 A N 4.038 126.915 122.820 0.095 0.000 2.331 9 A HA 0.900 5.333 4.320 0.188 0.000 0.320 9 A C -1.339 176.312 177.584 0.111 0.000 1.138 9 A CA -0.500 51.574 52.037 0.062 0.000 0.790 9 A CB 1.704 20.773 19.000 0.115 0.000 1.206 9 A HN 1.114 nan 8.150 nan 0.000 0.470 10 V N 2.241 122.129 119.914 -0.043 0.000 2.709 10 V HA 0.542 4.775 4.120 0.188 0.000 0.308 10 V C 0.575 176.679 176.094 0.015 0.000 1.062 10 V CA -0.301 62.030 62.300 0.052 0.000 0.901 10 V CB 2.106 33.897 31.823 -0.054 0.000 1.003 10 V HN 1.176 nan 8.190 nan 0.000 0.425 11 S N 2.869 118.690 115.700 0.202 0.000 2.634 11 S HA 0.172 4.755 4.470 0.188 0.000 0.261 11 S C 1.035 175.734 174.600 0.164 0.000 1.271 11 S CA 0.131 58.462 58.200 0.219 0.000 0.985 11 S CB 0.960 64.451 63.200 0.486 0.000 0.968 11 S HN 0.796 nan 8.310 nan 0.000 0.568 12 Q N 1.097 120.980 119.800 0.139 0.000 2.181 12 Q HA -0.209 4.244 4.340 0.188 0.000 0.205 12 Q C 1.107 177.183 176.000 0.126 0.000 0.980 12 Q CA 1.827 57.688 55.803 0.097 0.000 0.862 12 Q CB -0.392 28.382 28.738 0.059 0.000 0.905 12 Q HN 0.887 nan 8.270 nan 0.000 0.429 13 N N -0.443 118.364 118.700 0.178 0.000 2.362 13 N HA -0.041 4.812 4.740 0.188 0.000 0.211 13 N C -0.110 175.598 175.510 0.331 0.000 1.170 13 N CA 0.310 53.493 53.050 0.221 0.000 0.828 13 N CB 0.372 39.001 38.487 0.236 0.000 1.034 13 N HN 0.224 nan 8.380 nan 0.000 0.475 14 M N -1.727 118.046 119.600 0.289 0.000 2.899 14 M HA -0.122 4.471 4.480 0.188 0.000 0.195 14 M C 0.459 177.028 176.300 0.447 0.000 0.603 14 M CA 0.617 56.128 55.300 0.352 0.000 0.712 14 M CB -2.382 30.416 32.600 0.331 0.000 2.569 14 M HN 0.367 nan 8.290 nan 0.000 0.406 15 G N 1.098 110.079 108.800 0.300 0.000 2.403 15 G HA2 0.523 4.596 3.960 0.188 0.000 0.259 15 G HA3 0.523 4.596 3.960 0.188 0.000 0.259 15 G C 1.021 175.975 174.900 0.091 0.000 1.244 15 G CA -0.029 45.045 45.100 -0.044 0.000 0.849 15 G HN 0.740 nan 8.290 nan 0.000 0.532 16 I N -0.104 120.426 120.570 -0.066 0.000 4.456 16 I HA 0.542 4.824 4.170 0.188 0.000 0.329 16 I C 0.635 176.617 176.117 -0.225 0.000 1.313 16 I CA -0.165 61.142 61.300 0.012 0.000 1.205 16 I CB 0.972 39.088 38.000 0.193 0.000 1.179 16 I HN 0.553 nan 8.210 nan 0.000 0.419 17 G N 1.211 109.834 108.800 -0.296 0.000 2.704 17 G HA2 0.619 4.692 3.960 0.188 0.000 0.293 17 G HA3 0.619 4.692 3.960 0.188 0.000 0.293 17 G C -2.068 172.660 174.900 -0.287 0.000 1.421 17 G CA -0.643 44.276 45.100 -0.302 0.000 0.870 17 G HN 0.071 nan 8.290 nan 0.000 0.492 18 K N 0.686 120.938 120.400 -0.247 0.000 2.588 18 K HA 0.422 4.855 4.320 0.188 0.000 0.250 18 K C 0.172 176.690 176.600 -0.136 0.000 0.972 18 K CA -0.594 55.589 56.287 -0.173 0.000 0.821 18 K CB 0.588 32.988 32.500 -0.166 0.000 1.249 18 K HN 0.413 nan 8.250 nan 0.000 0.442 19 N N 3.177 121.824 118.700 -0.089 0.000 2.716 19 N HA -0.216 4.637 4.740 0.188 0.000 0.250 19 N C 0.395 175.860 175.510 -0.076 0.000 1.033 19 N CA 1.788 54.797 53.050 -0.068 0.000 0.727 19 N CB -1.181 37.270 38.487 -0.060 0.000 0.950 19 N HN 1.168 nan 8.380 nan 0.000 0.541 20 G N -1.380 107.372 108.800 -0.080 0.000 2.153 20 G HA2 -0.311 3.762 3.960 0.188 0.000 0.252 20 G HA3 -0.311 3.762 3.960 0.188 0.000 0.252 20 G C -0.230 174.604 174.900 -0.111 0.000 0.994 20 G CA 0.734 45.790 45.100 -0.073 0.000 0.698 20 G HN 0.667 nan 8.290 nan 0.000 0.521 21 D N -1.207 119.098 120.400 -0.160 0.000 2.732 21 D HA 0.627 5.380 4.640 0.188 0.000 0.292 21 D C 0.631 176.734 176.300 -0.329 0.000 1.135 21 D CA -0.680 53.188 54.000 -0.220 0.000 1.071 21 D CB 1.117 41.795 40.800 -0.205 0.000 1.457 21 D HN 0.103 nan 8.370 nan 0.000 0.547 22 L N 1.156 122.101 121.223 -0.463 0.000 2.418 22 L HA 0.273 4.725 4.340 0.188 0.000 0.265 22 L C -1.347 174.995 176.870 -0.880 0.000 1.143 22 L CA -1.398 52.951 54.840 -0.818 0.000 0.809 22 L CB 0.669 42.093 42.059 -1.060 0.000 1.124 22 L HN 0.309 nan 8.230 nan 0.000 0.456 23 P HA -0.067 nan 4.420 nan 0.000 0.225 23 P C -0.860 176.084 177.300 -0.594 0.000 1.156 23 P CA 0.711 63.424 63.100 -0.646 0.000 0.787 23 P CB 0.095 31.549 31.700 -0.411 0.000 0.802 24 W N -0.148 120.764 121.300 -0.645 0.000 2.576 24 W HA 0.648 5.417 4.660 0.183 0.000 0.360 24 W C -2.449 173.852 176.519 -0.363 0.000 1.109 24 W CA -2.948 53.889 57.345 -0.846 0.000 1.237 24 W CB -1.213 27.541 29.460 -1.176 0.000 1.369 24 W HN -0.318 nan 8.180 nan 0.000 0.609 25 P HA 0.171 nan 4.420 nan 0.000 0.272 25 P C -2.336 175.005 177.300 0.068 0.000 1.240 25 P CA -1.127 61.983 63.100 0.016 0.000 0.791 25 P CB -0.159 31.579 31.700 0.063 0.000 0.978 26 P HA 0.116 nan 4.420 nan 0.000 0.263 26 P C -0.528 176.804 177.300 0.053 0.000 1.195 26 P CA 0.657 63.764 63.100 0.011 0.000 0.762 26 P CB 0.073 31.745 31.700 -0.047 0.000 0.799 27 L N 4.871 126.139 121.223 0.074 0.000 2.321 27 L HA 0.340 4.793 4.340 0.188 0.000 0.272 27 L C 1.607 178.515 176.870 0.064 0.000 1.050 27 L CA -0.358 54.490 54.840 0.015 0.000 0.893 27 L CB 0.618 42.577 42.059 -0.166 0.000 1.272 27 L HN 0.331 nan 8.230 nan 0.000 0.435 28 R N 0.635 121.187 120.500 0.086 0.000 2.148 28 R HA -0.088 4.365 4.340 0.188 0.000 0.227 28 R C 1.393 177.806 176.300 0.190 0.000 1.103 28 R CA 0.900 57.082 56.100 0.136 0.000 0.983 28 R CB 0.074 30.430 30.300 0.094 0.000 0.874 28 R HN 0.611 nan 8.270 nan 0.000 0.451 29 N N 0.635 119.438 118.700 0.173 0.000 2.270 29 N HA -0.145 4.708 4.740 0.188 0.000 0.181 29 N C 1.598 177.273 175.510 0.274 0.000 1.016 29 N CA 0.807 53.997 53.050 0.232 0.000 0.870 29 N CB -0.104 38.550 38.487 0.278 0.000 0.979 29 N HN 0.197 nan 8.380 nan 0.000 0.431 30 E N 0.274 120.554 120.200 0.134 0.000 2.072 30 E HA -0.105 4.358 4.350 0.188 0.000 0.191 30 E C 1.574 178.336 176.600 0.269 0.000 0.985 30 E CA 0.505 56.966 56.400 0.101 0.000 0.801 30 E CB -0.217 29.304 29.700 -0.298 0.000 0.750 30 E HN 0.231 nan 8.360 nan 0.000 0.452 31 F N 1.790 121.802 119.950 0.104 0.000 2.171 31 F HA -0.117 4.530 4.527 0.199 0.000 0.300 31 F C 2.223 178.130 175.800 0.179 0.000 1.090 31 F CA 1.277 59.359 58.000 0.137 0.000 1.293 31 F CB 0.051 39.089 39.000 0.062 0.000 1.013 31 F HN -0.066 nan 8.300 nan 0.000 0.486 32 K N -1.212 119.286 120.400 0.164 0.000 2.103 32 K HA -0.265 4.168 4.320 0.188 0.000 0.207 32 K C 2.036 178.615 176.600 -0.035 0.000 1.048 32 K CA 1.900 58.221 56.287 0.057 0.000 0.930 32 K CB -0.617 31.953 32.500 0.117 0.000 0.716 32 K HN 0.412 nan 8.250 nan 0.000 0.444 33 Y N 0.500 120.744 120.300 -0.092 0.000 2.133 33 Y HA -0.280 4.395 4.550 0.209 0.000 0.287 33 Y C 2.115 177.830 175.900 -0.309 0.000 1.134 33 Y CA 1.498 59.453 58.100 -0.242 0.000 1.133 33 Y CB -0.400 37.842 38.460 -0.363 0.000 0.987 33 Y HN 0.027 nan 8.280 nan 0.000 0.502 34 F N 1.374 121.107 119.950 -0.362 0.000 2.087 34 F HA -0.344 4.321 4.527 0.229 0.000 0.299 34 F C 2.290 177.655 175.800 -0.725 0.000 1.100 34 F CA 2.336 59.993 58.000 -0.572 0.000 1.226 34 F CB -0.611 38.078 39.000 -0.518 0.000 0.983 34 F HN 0.160 nan 8.300 nan 0.000 0.479 35 Q N 0.139 119.508 119.800 -0.717 0.000 2.084 35 Q HA -0.233 4.220 4.340 0.188 0.000 0.202 35 Q C 2.461 178.095 176.000 -0.610 0.000 0.978 35 Q CA 1.855 57.259 55.803 -0.665 0.000 0.844 35 Q CB -0.590 27.916 28.738 -0.386 0.000 0.898 35 Q HN 0.519 nan 8.270 nan 0.000 0.426 36 R N -0.051 120.134 120.500 -0.524 0.000 2.066 36 R HA -0.092 4.360 4.340 0.188 0.000 0.232 36 R C 2.239 178.180 176.300 -0.600 0.000 1.131 36 R CA 1.252 57.081 56.100 -0.451 0.000 0.955 36 R CB 0.044 30.143 30.300 -0.334 0.000 0.851 36 R HN 0.124 nan 8.270 nan 0.000 0.432 37 M N 0.389 119.452 119.600 -0.894 0.000 2.132 37 M HA -0.086 4.506 4.480 0.188 0.000 0.263 37 M C 2.379 177.879 176.300 -1.333 0.000 1.065 37 M CA 2.167 56.841 55.300 -1.044 0.000 1.122 37 M CB -1.185 30.590 32.600 -1.374 0.000 1.365 37 M HN 0.323 nan 8.290 nan 0.000 0.411 38 T N -3.109 110.488 114.554 -1.596 0.000 2.951 38 T HA -0.025 4.438 4.350 0.188 0.000 0.268 38 T C 1.676 175.881 174.700 -0.825 0.000 1.073 38 T CA 1.607 62.685 62.100 -1.704 0.000 1.134 38 T CB -0.582 67.348 68.868 -1.563 0.000 0.884 38 T HN 0.278 nan 8.240 nan 0.000 0.479 39 T N 1.701 115.892 114.554 -0.605 0.000 3.009 39 T HA 0.092 4.554 4.350 0.188 0.000 0.258 39 T C 0.798 175.373 174.700 -0.209 0.000 1.063 39 T CA 0.549 62.452 62.100 -0.329 0.000 1.139 39 T CB -0.218 68.484 68.868 -0.277 0.000 0.890 39 T HN 0.400 nan 8.240 nan 0.000 0.471 40 T N 3.339 117.759 114.554 -0.224 0.000 2.775 40 T HA 0.320 4.783 4.350 0.188 0.000 0.287 40 T C 0.290 174.963 174.700 -0.046 0.000 0.909 40 T CA -0.196 61.830 62.100 -0.124 0.000 1.081 40 T CB 0.485 69.276 68.868 -0.129 0.000 0.891 40 T HN 0.198 nan 8.240 nan 0.000 0.544 41 S N 2.328 118.012 115.700 -0.026 0.000 2.614 41 S HA 0.177 4.760 4.470 0.188 0.000 0.265 41 S C 1.638 176.243 174.600 0.007 0.000 1.303 41 S CA -0.331 57.873 58.200 0.007 0.000 1.000 41 S CB 0.572 63.771 63.200 -0.001 0.000 0.935 41 S HN 0.734 nan 8.310 nan 0.000 0.551 42 S N 1.885 117.595 115.700 0.017 0.000 2.558 42 S HA 0.225 4.808 4.470 0.188 0.000 0.217 42 S C 0.278 174.881 174.600 0.005 0.000 0.975 42 S CA -0.040 58.168 58.200 0.013 0.000 0.912 42 S CB -0.066 63.146 63.200 0.020 0.000 0.776 42 S HN 0.712 nan 8.310 nan 0.000 0.526 43 V N 1.135 121.051 119.914 0.002 0.000 2.808 43 V HA 0.509 4.741 4.120 0.188 0.000 0.308 43 V C -1.306 174.786 176.094 -0.004 0.000 1.099 43 V CA -0.809 61.490 62.300 -0.001 0.000 0.920 43 V CB 2.144 33.967 31.823 0.000 0.000 1.014 43 V HN 0.301 nan 8.190 nan 0.000 0.425 44 E N 3.627 123.824 120.200 -0.005 0.000 2.414 44 E HA 0.473 4.936 4.350 0.188 0.000 0.263 44 E C 1.084 177.681 176.600 -0.006 0.000 1.000 44 E CA 1.814 58.210 56.400 -0.007 0.000 0.914 44 E CB 0.900 30.596 29.700 -0.006 0.000 0.948 44 E HN 1.404 nan 8.360 nan 0.000 0.444 45 G N 3.634 112.430 108.800 -0.007 0.000 2.217 45 G HA2 -0.269 3.803 3.960 0.188 0.000 0.246 45 G HA3 -0.269 3.803 3.960 0.188 0.000 0.246 45 G C -0.014 174.882 174.900 -0.006 0.000 0.990 45 G CA 0.362 45.459 45.100 -0.006 0.000 0.627 45 G HN 0.463 nan 8.290 nan 0.000 0.522 46 K N 0.525 120.922 120.400 -0.006 0.000 2.207 46 K HA 0.570 5.003 4.320 0.188 0.000 0.255 46 K C -0.072 176.523 176.600 -0.008 0.000 0.941 46 K CA -0.563 55.721 56.287 -0.006 0.000 0.825 46 K CB 1.612 34.111 32.500 -0.002 0.000 1.119 46 K HN 0.302 nan 8.250 nan 0.000 0.430 47 Q N 1.363 121.157 119.800 -0.010 0.000 2.226 47 Q HA 0.272 4.725 4.340 0.188 0.000 0.256 47 Q C -0.469 175.535 176.000 0.007 0.000 0.962 47 Q CA -1.033 54.762 55.803 -0.013 0.000 0.887 47 Q CB 1.244 29.963 28.738 -0.031 0.000 1.282 47 Q HN 0.394 nan 8.270 nan 0.000 0.449 48 N N 1.002 119.714 118.700 0.020 0.000 2.399 48 N HA 0.343 5.196 4.740 0.188 0.000 0.250 48 N C -1.045 174.509 175.510 0.074 0.000 1.272 48 N CA -0.131 52.965 53.050 0.078 0.000 0.928 48 N CB 0.522 39.089 38.487 0.133 0.000 1.158 48 N HN 0.439 nan 8.380 nan 0.000 0.463 49 L N 0.374 121.674 121.223 0.129 0.000 2.386 49 L HA 0.574 5.027 4.340 0.188 0.000 0.271 49 L C -1.048 175.929 176.870 0.178 0.000 0.993 49 L CA -0.875 54.034 54.840 0.116 0.000 0.819 49 L CB 1.556 43.661 42.059 0.075 0.000 1.294 49 L HN 0.333 nan 8.230 nan 0.000 0.414 50 V N 2.518 122.533 119.914 0.167 0.000 2.513 50 V HA 0.615 4.848 4.120 0.188 0.000 0.299 50 V C -0.324 175.876 176.094 0.178 0.000 1.035 50 V CA -0.539 61.879 62.300 0.198 0.000 0.889 50 V CB 1.601 33.533 31.823 0.181 0.000 0.988 50 V HN 0.633 nan 8.190 nan 0.000 0.440 51 I N 6.329 126.999 120.570 0.168 0.000 2.404 51 I HA 0.689 4.972 4.170 0.188 0.000 0.293 51 I C 0.028 176.217 176.117 0.119 0.000 0.992 51 I CA -0.497 60.875 61.300 0.120 0.000 1.149 51 I CB 1.779 39.831 38.000 0.086 0.000 1.315 51 I HN 0.885 nan 8.210 nan 0.000 0.446 52 M N 3.948 123.606 119.600 0.097 0.000 2.569 52 M HA 0.719 5.311 4.480 0.188 0.000 0.279 52 M C -0.443 175.886 176.300 0.048 0.000 1.253 52 M CA -0.718 54.630 55.300 0.079 0.000 0.867 52 M CB 1.881 34.568 32.600 0.145 0.000 1.727 52 M HN 0.482 nan 8.290 nan 0.000 0.467 53 G N 0.808 109.623 108.800 0.024 0.000 2.606 53 G HA2 0.220 4.293 3.960 0.188 0.000 0.252 53 G HA3 0.220 4.293 3.960 0.188 0.000 0.252 53 G C 0.392 175.341 174.900 0.081 0.000 1.206 53 G CA -0.490 44.630 45.100 0.032 0.000 0.861 53 G HN 0.909 nan 8.290 nan 0.000 0.561 54 R N 0.407 120.963 120.500 0.092 0.000 2.092 54 R HA -0.033 4.419 4.340 0.188 0.000 0.231 54 R C 2.137 178.597 176.300 0.267 0.000 1.119 54 R CA 1.398 57.595 56.100 0.161 0.000 0.970 54 R CB -0.342 30.065 30.300 0.178 0.000 0.864 54 R HN 0.624 nan 8.270 nan 0.000 0.440 55 K N -0.585 119.929 120.400 0.190 0.000 2.057 55 K HA -0.039 4.394 4.320 0.188 0.000 0.206 55 K C 2.094 178.780 176.600 0.144 0.000 1.050 55 K CA 1.858 58.254 56.287 0.182 0.000 0.935 55 K CB -0.121 32.440 32.500 0.102 0.000 0.715 55 K HN 0.150 nan 8.250 nan 0.000 0.439 56 T N 1.043 115.656 114.554 0.097 0.000 2.684 56 T HA -0.216 4.247 4.350 0.188 0.000 0.267 56 T C 1.218 175.956 174.700 0.063 0.000 1.036 56 T CA 1.256 63.391 62.100 0.058 0.000 1.148 56 T CB -0.336 68.558 68.868 0.043 0.000 0.863 56 T HN 0.456 nan 8.240 nan 0.000 0.436 57 W N 1.288 122.530 121.300 -0.097 0.000 2.302 57 W HA -0.222 4.542 4.660 0.173 0.000 0.320 57 W C 1.592 177.957 176.519 -0.256 0.000 1.241 57 W CA 1.249 58.456 57.345 -0.229 0.000 1.264 57 W CB -0.779 28.436 29.460 -0.410 0.000 1.154 57 W HN 0.317 nan 8.180 nan 0.000 0.483 58 F N 0.932 120.923 119.950 0.067 0.000 2.502 58 F HA -0.117 4.528 4.527 0.196 0.000 0.298 58 F C 2.613 178.338 175.800 -0.125 0.000 1.111 58 F CA 1.361 59.328 58.000 -0.055 0.000 1.445 58 F CB -0.458 38.596 39.000 0.089 0.000 1.081 58 F HN -0.243 nan 8.300 nan 0.000 0.558 59 S N -0.142 115.575 115.700 0.028 0.000 2.478 59 S HA 0.146 4.729 4.470 0.188 0.000 0.222 59 S C 0.866 175.389 174.600 -0.129 0.000 1.008 59 S CA -0.034 58.142 58.200 -0.040 0.000 0.928 59 S CB -0.167 63.012 63.200 -0.035 0.000 0.781 59 S HN 0.065 nan 8.310 nan 0.000 0.518 60 I N 3.392 123.844 120.570 -0.197 0.000 2.683 60 I HA 0.075 4.358 4.170 0.188 0.000 0.286 60 I C -2.422 173.545 176.117 -0.251 0.000 1.175 60 I CA -2.037 59.116 61.300 -0.246 0.000 1.429 60 I CB 0.258 38.076 38.000 -0.304 0.000 1.371 60 I HN -0.082 nan 8.210 nan 0.000 0.569 61 P HA -0.093 nan 4.420 nan 0.000 0.261 61 P C 0.634 177.822 177.300 -0.187 0.000 1.173 61 P CA 0.288 63.285 63.100 -0.173 0.000 0.760 61 P CB 0.493 32.098 31.700 -0.158 0.000 0.783 62 E N 4.523 124.633 120.200 -0.151 0.000 2.130 62 E HA -0.292 4.171 4.350 0.188 0.000 0.196 62 E C 1.459 177.986 176.600 -0.121 0.000 0.998 62 E CA 1.592 57.906 56.400 -0.143 0.000 0.806 62 E CB 0.001 29.659 29.700 -0.071 0.000 0.738 62 E HN 0.459 nan 8.360 nan 0.000 0.459 63 K N -0.410 119.934 120.400 -0.092 0.000 2.360 63 K HA -0.104 4.329 4.320 0.188 0.000 0.201 63 K C 0.965 177.525 176.600 -0.067 0.000 1.046 63 K CA 1.328 57.575 56.287 -0.066 0.000 0.945 63 K CB 0.011 32.478 32.500 -0.054 0.000 0.750 63 K HN 0.031 nan 8.250 nan 0.000 0.464 64 N N 0.763 119.404 118.700 -0.098 0.000 2.203 64 N HA 0.082 4.935 4.740 0.188 0.000 0.207 64 N C -0.595 174.850 175.510 -0.109 0.000 1.130 64 N CA -0.015 52.991 53.050 -0.074 0.000 0.861 64 N CB 0.597 39.048 38.487 -0.061 0.000 1.005 64 N HN 0.195 nan 8.380 nan 0.000 0.507 65 R N 1.491 121.878 120.500 -0.189 0.000 2.474 65 R HA 0.423 4.876 4.340 0.188 0.000 0.295 65 R C -2.158 174.096 176.300 -0.077 0.000 0.980 65 R CA -1.360 54.572 56.100 -0.281 0.000 0.934 65 R CB 0.898 30.808 30.300 -0.651 0.000 1.101 65 R HN 0.015 nan 8.270 nan 0.000 0.469 66 P HA 0.079 nan 4.420 nan 0.000 0.274 66 P C -0.199 177.158 177.300 0.096 0.000 1.246 66 P CA -0.440 62.750 63.100 0.150 0.000 0.795 66 P CB 0.699 32.549 31.700 0.251 0.000 1.006 67 L N 0.790 122.097 121.223 0.139 0.000 2.660 67 L HA 0.001 4.454 4.340 0.188 0.000 0.272 67 L C 1.390 178.323 176.870 0.105 0.000 1.194 67 L CA 0.264 55.177 54.840 0.122 0.000 0.945 67 L CB -0.496 41.657 42.059 0.156 0.000 1.212 67 L HN 0.454 nan 8.230 nan 0.000 0.490 68 K N 4.206 124.646 120.400 0.068 0.000 2.436 68 K HA -0.056 4.377 4.320 0.188 0.000 0.275 68 K C 0.197 176.810 176.600 0.021 0.000 0.999 68 K CA -0.111 56.207 56.287 0.051 0.000 0.980 68 K CB 0.391 32.910 32.500 0.033 0.000 0.919 68 K HN 0.625 nan 8.250 nan 0.000 0.484 69 D N 1.327 121.744 120.400 0.027 0.000 3.041 69 D HA -0.179 4.574 4.640 0.188 0.000 0.220 69 D C -0.815 175.471 176.300 -0.023 0.000 1.157 69 D CA 1.143 55.140 54.000 -0.006 0.000 0.876 69 D CB -0.642 40.142 40.800 -0.027 0.000 1.107 69 D HN 0.582 nan 8.370 nan 0.000 0.422 70 R N -0.447 120.055 120.500 0.004 0.000 2.744 70 R HA 0.652 5.105 4.340 0.188 0.000 0.279 70 R C 0.057 176.367 176.300 0.016 0.000 0.977 70 R CA -0.813 55.288 56.100 0.002 0.000 0.906 70 R CB 1.702 32.001 30.300 -0.002 0.000 1.197 70 R HN -0.059 nan 8.270 nan 0.000 0.463 71 I N 2.121 122.669 120.570 -0.037 0.000 2.471 71 I HA 0.084 4.366 4.170 0.188 0.000 0.286 71 I C 0.014 176.243 176.117 0.186 0.000 1.079 71 I CA 0.247 61.481 61.300 -0.110 0.000 1.398 71 I CB 0.475 38.434 38.000 -0.068 0.000 1.403 71 I HN 0.370 nan 8.210 nan 0.000 0.530 72 N N 7.846 126.843 118.700 0.495 0.000 2.408 72 N HA 0.520 5.373 4.740 0.188 0.000 0.280 72 N C -0.902 174.750 175.510 0.238 0.000 1.002 72 N CA -0.556 52.706 53.050 0.352 0.000 0.907 72 N CB 2.119 40.832 38.487 0.376 0.000 1.161 72 N HN 0.384 nan 8.380 nan 0.000 0.488 73 I N 2.341 123.009 120.570 0.164 0.000 2.378 73 I HA 0.327 4.610 4.170 0.188 0.000 0.291 73 I C -0.273 175.840 176.117 -0.007 0.000 0.992 73 I CA -0.957 60.402 61.300 0.099 0.000 1.154 73 I CB 1.984 40.052 38.000 0.113 0.000 1.315 73 I HN 0.049 nan 8.210 nan 0.000 0.448 74 V N 7.000 126.838 119.914 -0.127 0.000 2.435 74 V HA 0.400 4.632 4.120 0.188 0.000 0.290 74 V C 0.105 176.146 176.094 -0.089 0.000 1.030 74 V CA -0.643 61.553 62.300 -0.173 0.000 0.881 74 V CB 1.876 33.419 31.823 -0.466 0.000 0.983 74 V HN 0.467 nan 8.190 nan 0.000 0.445 75 L N 4.097 125.297 121.223 -0.039 0.000 2.276 75 L HA 0.696 5.149 4.340 0.188 0.000 0.286 75 L C 0.186 177.052 176.870 -0.007 0.000 1.061 75 L CA 0.247 55.078 54.840 -0.016 0.000 0.807 75 L CB 1.423 43.482 42.059 0.001 0.000 1.177 75 L HN 0.728 nan 8.230 nan 0.000 0.429 76 S N 2.235 117.933 115.700 -0.003 0.000 2.535 76 S HA 0.417 5.000 4.470 0.188 0.000 0.272 76 S C 0.155 174.763 174.600 0.014 0.000 1.149 76 S CA -0.756 57.454 58.200 0.016 0.000 0.888 76 S CB 1.700 64.916 63.200 0.027 0.000 1.110 76 S HN 0.716 nan 8.310 nan 0.000 0.463 77 R N 1.723 122.234 120.500 0.020 0.000 2.280 77 R HA 0.247 4.700 4.340 0.188 0.000 0.195 77 R C 1.043 177.353 176.300 0.016 0.000 0.935 77 R CA 0.446 56.555 56.100 0.015 0.000 1.033 77 R CB 0.273 30.582 30.300 0.015 0.000 0.964 77 R HN 0.660 nan 8.270 nan 0.000 0.489 78 E N 0.283 120.497 120.200 0.022 0.000 2.290 78 E HA 0.137 4.600 4.350 0.188 0.000 0.199 78 E C 0.089 176.703 176.600 0.022 0.000 0.912 78 E CA -0.117 56.296 56.400 0.021 0.000 0.924 78 E CB 0.454 30.168 29.700 0.023 0.000 0.901 78 E HN 0.098 nan 8.360 nan 0.000 0.487 79 L N 1.925 123.166 121.223 0.031 0.000 2.461 79 L HA 0.057 4.510 4.340 0.188 0.000 0.272 79 L C 1.234 178.112 176.870 0.013 0.000 1.197 79 L CA 0.025 54.883 54.840 0.030 0.000 0.836 79 L CB 0.389 42.474 42.059 0.042 0.000 1.105 79 L HN -0.038 nan 8.230 nan 0.000 0.477 80 K N 1.057 121.464 120.400 0.010 0.000 2.399 80 K HA 0.238 4.671 4.320 0.188 0.000 0.196 80 K C -0.060 176.539 176.600 -0.001 0.000 1.103 80 K CA 0.424 56.714 56.287 0.005 0.000 0.986 80 K CB 0.698 33.202 32.500 0.006 0.000 0.952 80 K HN 0.592 nan 8.250 nan 0.000 0.541 81 E N 1.640 121.837 120.200 -0.004 0.000 2.227 81 E HA 0.321 4.784 4.350 0.188 0.000 0.268 81 E C -2.683 173.890 176.600 -0.044 0.000 0.907 81 E CA -2.476 53.913 56.400 -0.018 0.000 0.786 81 E CB 1.468 31.162 29.700 -0.011 0.000 1.191 81 E HN -0.185 nan 8.360 nan 0.000 0.411 82 P HA 0.042 nan 4.420 nan 0.000 0.265 82 P C -2.434 174.767 177.300 -0.165 0.000 1.193 82 P CA -0.922 62.081 63.100 -0.163 0.000 0.765 82 P CB -0.442 31.142 31.700 -0.193 0.000 0.823 83 P HA 0.044 nan 4.420 nan 0.000 0.266 83 P C -0.012 177.239 177.300 -0.082 0.000 1.193 83 P CA -0.012 63.008 63.100 -0.133 0.000 0.770 83 P CB 0.336 31.763 31.700 -0.455 0.000 0.836 84 R N 1.945 122.502 120.500 0.096 0.000 2.502 84 R HA 0.281 4.733 4.340 0.188 0.000 0.292 84 R C 1.394 177.786 176.300 0.154 0.000 0.998 84 R CA 1.739 57.891 56.100 0.087 0.000 1.056 84 R CB -1.142 29.227 30.300 0.114 0.000 0.939 84 R HN 0.801 nan 8.270 nan 0.000 0.411 85 G N 1.999 110.819 108.800 0.033 0.000 2.258 85 G HA2 -0.258 3.814 3.960 0.188 0.000 0.233 85 G HA3 -0.258 3.814 3.960 0.188 0.000 0.233 85 G C 0.122 174.954 174.900 -0.113 0.000 1.006 85 G CA -0.044 45.088 45.100 0.053 0.000 0.620 85 G HN 0.969 nan 8.290 nan 0.000 0.511 86 A N 0.405 123.036 122.820 -0.315 0.000 2.388 86 A HA 0.651 5.084 4.320 0.188 0.000 0.257 86 A C 1.129 178.390 177.584 -0.540 0.000 1.095 86 A CA 0.557 52.234 52.037 -0.601 0.000 0.791 86 A CB 0.149 18.561 19.000 -0.980 0.000 1.029 86 A HN 0.416 nan 8.150 nan 0.000 0.489 87 H N 1.077 119.999 119.070 -0.246 0.000 2.403 87 H HA 0.124 4.800 4.556 0.200 0.000 0.298 87 H C -0.512 174.342 175.328 -0.791 0.000 1.059 87 H CA 1.311 57.085 56.048 -0.457 0.000 1.363 87 H CB 0.101 29.654 29.762 -0.348 0.000 1.410 87 H HN 0.621 nan 8.280 nan 0.000 0.528 88 F N -0.408 119.532 119.950 -0.017 0.000 2.613 88 F HA 0.391 5.021 4.527 0.172 0.000 0.310 88 F C -0.444 175.284 175.800 -0.121 0.000 1.085 88 F CA -0.913 57.056 58.000 -0.052 0.000 0.945 88 F CB 2.461 41.452 39.000 -0.014 0.000 1.298 88 F HN -0.209 nan 8.300 nan 0.000 0.455 89 L N 2.127 123.411 121.223 0.102 0.000 2.346 89 L HA 0.966 5.419 4.340 0.188 0.000 0.276 89 L C -1.245 175.646 176.870 0.035 0.000 1.006 89 L CA -0.471 54.371 54.840 0.003 0.000 0.817 89 L CB 1.519 43.556 42.059 -0.037 0.000 1.272 89 L HN 0.804 nan 8.230 nan 0.000 0.421 90 A N 3.990 126.813 122.820 0.005 0.000 2.414 90 A HA 0.417 4.850 4.320 0.188 0.000 0.306 90 A C 0.053 177.635 177.584 -0.004 0.000 1.054 90 A CA -0.698 51.339 52.037 0.001 0.000 0.724 90 A CB 1.581 20.576 19.000 -0.008 0.000 1.267 90 A HN 0.888 nan 8.150 nan 0.000 0.418 91 K N 0.260 120.659 120.400 -0.001 0.000 2.444 91 K HA 0.177 4.610 4.320 0.188 0.000 0.193 91 K C 0.248 176.849 176.600 0.002 0.000 1.024 91 K CA 1.029 57.317 56.287 0.001 0.000 1.077 91 K CB -0.075 32.427 32.500 0.003 0.000 0.833 91 K HN 0.776 nan 8.250 nan 0.000 0.517 92 S N -0.768 114.932 115.700 -0.000 0.000 2.565 92 S HA 0.197 4.780 4.470 0.188 0.000 0.269 92 S C 0.200 174.800 174.600 -0.000 0.000 1.153 92 S CA -1.022 57.178 58.200 0.002 0.000 0.835 92 S CB 1.134 64.334 63.200 0.001 0.000 1.122 92 S HN 0.041 nan 8.310 nan 0.000 0.462 93 L N 1.121 122.347 121.223 0.005 0.000 2.083 93 L HA 0.084 4.536 4.340 0.188 0.000 0.209 93 L C 1.627 178.497 176.870 0.000 0.000 1.083 93 L CA 2.163 57.007 54.840 0.006 0.000 0.752 93 L CB -0.981 41.088 42.059 0.016 0.000 0.899 93 L HN 0.828 nan 8.230 nan 0.000 0.433 94 D N -0.361 120.039 120.400 -0.001 0.000 2.144 94 D HA -0.163 4.590 4.640 0.188 0.000 0.200 94 D C 1.762 178.053 176.300 -0.015 0.000 0.978 94 D CA 1.240 55.236 54.000 -0.005 0.000 0.833 94 D CB -0.149 40.650 40.800 -0.002 0.000 0.961 94 D HN 0.378 nan 8.370 nan 0.000 0.470 95 D N 0.354 120.744 120.400 -0.016 0.000 2.123 95 D HA -0.101 4.652 4.640 0.188 0.000 0.196 95 D C 1.996 178.270 176.300 -0.043 0.000 0.992 95 D CA 1.375 55.359 54.000 -0.026 0.000 0.833 95 D CB -0.307 40.481 40.800 -0.020 0.000 0.954 95 D HN 0.143 nan 8.370 nan 0.000 0.455 96 A N 0.358 123.156 122.820 -0.036 0.000 1.902 96 A HA -0.117 4.316 4.320 0.188 0.000 0.217 96 A C 2.346 179.893 177.584 -0.062 0.000 1.181 96 A CA 0.964 52.969 52.037 -0.052 0.000 0.623 96 A CB -0.759 18.226 19.000 -0.025 0.000 0.818 96 A HN 0.223 nan 8.150 nan 0.000 0.443 97 L N -1.446 119.754 121.223 -0.039 0.000 2.093 97 L HA -0.157 4.295 4.340 0.188 0.000 0.208 97 L C 2.797 179.639 176.870 -0.048 0.000 1.085 97 L CA 1.199 56.017 54.840 -0.036 0.000 0.755 97 L CB -0.434 41.614 42.059 -0.018 0.000 0.904 97 L HN 0.200 nan 8.230 nan 0.000 0.435 98 R N 0.000 120.472 120.500 -0.046 0.000 2.092 98 R HA -0.131 4.322 4.340 0.188 0.000 0.231 98 R C 2.013 178.268 176.300 -0.075 0.000 1.119 98 R CA 1.029 57.099 56.100 -0.049 0.000 0.970 98 R CB -0.970 29.308 30.300 -0.038 0.000 0.864 98 R HN 0.174 nan 8.270 nan 0.000 0.440 99 L N 0.443 121.603 121.223 -0.106 0.000 2.046 99 L HA -0.063 4.390 4.340 0.188 0.000 0.208 99 L C 1.798 178.559 176.870 -0.181 0.000 1.077 99 L CA 1.698 56.437 54.840 -0.168 0.000 0.747 99 L CB -0.314 41.594 42.059 -0.251 0.000 0.896 99 L HN 0.153 nan 8.230 nan 0.000 0.432 100 I N -0.402 120.078 120.570 -0.151 0.000 2.454 100 I HA -0.181 4.102 4.170 0.188 0.000 0.254 100 I C 1.759 177.824 176.117 -0.087 0.000 1.156 100 I CA 0.762 61.987 61.300 -0.126 0.000 1.433 100 I CB -0.362 37.586 38.000 -0.088 0.000 1.082 100 I HN 0.286 nan 8.210 nan 0.000 0.432 101 E N 0.527 120.684 120.200 -0.071 0.000 2.489 101 E HA 0.037 4.499 4.350 0.188 0.000 0.193 101 E C 0.445 177.016 176.600 -0.048 0.000 1.057 101 E CA 0.150 56.521 56.400 -0.049 0.000 0.866 101 E CB -0.049 29.629 29.700 -0.037 0.000 0.916 101 E HN 0.442 nan 8.360 nan 0.000 0.500 102 Q N 1.227 120.989 119.800 -0.064 0.000 2.364 102 Q HA 0.030 4.483 4.340 0.188 0.000 0.267 102 Q C -1.412 174.564 176.000 -0.040 0.000 0.999 102 Q CA -1.331 54.440 55.803 -0.053 0.000 0.886 102 Q CB 0.496 29.193 28.738 -0.068 0.000 1.243 102 Q HN -0.006 nan 8.270 nan 0.000 0.415 103 P HA -0.198 nan 4.420 nan 0.000 0.218 103 P C 0.764 178.056 177.300 -0.014 0.000 1.148 103 P CA 1.359 64.448 63.100 -0.017 0.000 0.822 103 P CB 0.212 31.905 31.700 -0.012 0.000 0.784 104 E N -0.602 119.591 120.200 -0.012 0.000 2.516 104 E HA -0.056 4.406 4.350 0.188 0.000 0.199 104 E C 1.030 177.631 176.600 0.002 0.000 1.069 104 E CA 0.446 56.846 56.400 -0.000 0.000 0.876 104 E CB -0.409 29.296 29.700 0.009 0.000 0.843 104 E HN 0.199 nan 8.360 nan 0.000 0.530 105 L N 0.123 121.336 121.223 -0.018 0.000 2.766 105 L HA 0.327 4.780 4.340 0.188 0.000 0.242 105 L C 2.132 178.993 176.870 -0.016 0.000 1.136 105 L CA 0.514 55.344 54.840 -0.018 0.000 0.933 105 L CB -0.426 41.601 42.059 -0.054 0.000 1.241 105 L HN 0.113 nan 8.230 nan 0.000 0.522 106 A N -0.702 122.109 122.820 -0.015 0.000 1.892 106 A HA -0.213 4.219 4.320 0.188 0.000 0.218 106 A C 2.327 179.907 177.584 -0.007 0.000 1.188 106 A CA 2.152 54.182 52.037 -0.012 0.000 0.631 106 A CB -0.543 18.451 19.000 -0.010 0.000 0.822 106 A HN 0.296 nan 8.150 nan 0.000 0.447 107 S N -1.271 114.427 115.700 -0.004 0.000 2.701 107 S HA 0.121 4.703 4.470 0.188 0.000 0.220 107 S C 0.919 175.519 174.600 -0.000 0.000 0.954 107 S CA 0.405 58.604 58.200 -0.001 0.000 0.936 107 S CB -0.304 62.896 63.200 0.001 0.000 0.777 107 S HN 0.537 nan 8.310 nan 0.000 0.518 108 K N 0.499 120.899 120.400 -0.001 0.000 2.619 108 K HA 0.310 4.743 4.320 0.188 0.000 0.201 108 K C -1.235 175.365 176.600 -0.001 0.000 1.090 108 K CA -0.010 56.278 56.287 0.002 0.000 1.063 108 K CB 1.607 34.115 32.500 0.014 0.000 0.810 108 K HN 0.051 nan 8.250 nan 0.000 0.506 109 V N 0.535 120.447 119.914 -0.004 0.000 2.752 109 V HA 0.070 4.303 4.120 0.188 0.000 0.302 109 V C -0.441 175.651 176.094 -0.004 0.000 1.133 109 V CA -0.755 61.543 62.300 -0.003 0.000 0.919 109 V CB 2.103 33.919 31.823 -0.011 0.000 1.026 109 V HN 0.055 nan 8.190 nan 0.000 0.429 110 D N 3.345 123.748 120.400 0.005 0.000 2.525 110 D HA 0.336 5.089 4.640 0.188 0.000 0.261 110 D C 0.691 176.987 176.300 -0.007 0.000 1.379 110 D CA 0.513 54.516 54.000 0.004 0.000 1.074 110 D CB 0.242 41.051 40.800 0.015 0.000 0.939 110 D HN 0.478 nan 8.370 nan 0.000 0.272 111 M N 0.620 120.227 119.600 0.011 0.000 2.250 111 M HA 0.323 4.916 4.480 0.188 0.000 0.344 111 M C -0.677 175.579 176.300 -0.073 0.000 1.150 111 M CA -0.572 54.687 55.300 -0.068 0.000 1.147 111 M CB 2.133 34.709 32.600 -0.040 0.000 1.498 111 M HN -0.118 nan 8.290 nan 0.000 0.461 112 V N 1.899 121.677 119.914 -0.227 0.000 2.417 112 V HA 0.362 4.595 4.120 0.188 0.000 0.291 112 V C -1.346 174.558 176.094 -0.316 0.000 1.024 112 V CA -0.507 61.707 62.300 -0.144 0.000 0.861 112 V CB 1.059 32.826 31.823 -0.094 0.000 0.985 112 V HN 0.778 nan 8.190 nan 0.000 0.436 113 W N 4.829 126.119 121.300 -0.017 0.000 2.538 113 W HA 0.630 5.237 4.660 -0.089 0.000 0.322 113 W C -0.500 176.061 176.519 0.070 0.000 1.028 113 W CA -0.649 56.696 57.345 0.000 0.000 1.228 113 W CB 1.449 30.859 29.460 -0.083 0.000 1.356 113 W HN 0.261 nan 8.180 nan 0.000 0.452 114 I N 4.999 125.764 120.570 0.326 0.000 2.352 114 I HA 0.063 4.345 4.170 0.188 0.000 0.290 114 I C 0.900 177.267 176.117 0.416 0.000 1.036 114 I CA -0.341 61.136 61.300 0.296 0.000 1.336 114 I CB 0.772 38.942 38.000 0.283 0.000 1.407 114 I HN 0.503 nan 8.210 nan 0.000 0.497 115 V N 3.238 123.336 119.914 0.307 0.000 3.427 115 V HA 0.746 4.979 4.120 0.188 0.000 0.305 115 V C 0.528 176.731 176.094 0.183 0.000 1.412 115 V CA 0.345 62.878 62.300 0.389 0.000 1.086 115 V CB -0.083 32.025 31.823 0.476 0.000 0.964 115 V HN 1.007 nan 8.190 nan 0.000 0.439 116 G N -1.000 107.670 108.800 -0.217 0.000 2.355 116 G HA2 0.413 4.486 3.960 0.188 0.000 0.619 116 G HA3 0.413 4.486 3.960 0.188 0.000 0.619 116 G C -0.082 174.640 174.900 -0.296 0.000 1.337 116 G CA -0.156 44.616 45.100 -0.547 0.000 0.993 116 G HN 1.016 nan 8.290 nan 0.000 0.599 117 G N -1.213 107.456 108.800 -0.219 0.000 2.773 117 G HA2 0.582 4.654 3.960 0.188 0.000 0.186 117 G HA3 0.582 4.654 3.960 0.188 0.000 0.186 117 G C 1.611 176.397 174.900 -0.190 0.000 1.411 117 G CA 1.229 46.221 45.100 -0.179 0.000 1.054 117 G HN 1.811 nan 8.290 nan 0.000 0.579 118 S N -0.821 114.928 115.700 0.081 0.000 2.359 118 S HA -0.226 4.357 4.470 0.188 0.000 0.223 118 S C 2.609 177.268 174.600 0.099 0.000 1.039 118 S CA 2.585 60.908 58.200 0.205 0.000 1.042 118 S CB -0.738 62.573 63.200 0.185 0.000 0.915 118 S HN 0.655 nan 8.310 nan 0.000 0.439 119 S N -0.042 115.682 115.700 0.040 0.000 2.370 119 S HA -0.096 4.486 4.470 0.188 0.000 0.226 119 S C 1.819 176.422 174.600 0.004 0.000 1.033 119 S CA 1.747 59.962 58.200 0.024 0.000 1.011 119 S CB -0.594 62.618 63.200 0.020 0.000 0.852 119 S HN 0.430 nan 8.310 nan 0.000 0.457 120 V N 0.501 120.382 119.914 -0.055 0.000 2.453 120 V HA -0.089 4.144 4.120 0.188 0.000 0.247 120 V C 2.037 178.131 176.094 0.001 0.000 1.048 120 V CA 1.726 63.989 62.300 -0.062 0.000 1.049 120 V CB -1.164 30.585 31.823 -0.124 0.000 0.672 120 V HN 0.588 nan 8.190 nan 0.000 0.457 121 Y N 0.621 120.960 120.300 0.064 0.000 2.128 121 Y HA -0.304 4.355 4.550 0.181 0.000 0.284 121 Y C 2.878 178.733 175.900 -0.074 0.000 1.154 121 Y CA 1.701 59.814 58.100 0.022 0.000 1.149 121 Y CB -0.302 38.142 38.460 -0.027 0.000 0.976 121 Y HN 0.243 nan 8.280 nan 0.000 0.505 122 Q N -0.017 119.828 119.800 0.076 0.000 2.045 122 Q HA -0.290 4.163 4.340 0.188 0.000 0.206 122 Q C 2.146 178.164 176.000 0.030 0.000 0.991 122 Q CA 2.017 57.824 55.803 0.007 0.000 0.851 122 Q CB -0.212 28.532 28.738 0.010 0.000 0.911 122 Q HN 0.362 nan 8.270 nan 0.000 0.418 123 E N 0.396 120.621 120.200 0.041 0.000 2.077 123 E HA -0.157 4.306 4.350 0.188 0.000 0.193 123 E C 1.765 178.398 176.600 0.056 0.000 0.989 123 E CA 1.367 57.791 56.400 0.040 0.000 0.800 123 E CB -0.241 29.478 29.700 0.031 0.000 0.746 123 E HN 0.354 nan 8.360 nan 0.000 0.452 124 A N 0.173 123.042 122.820 0.082 0.000 1.902 124 A HA -0.156 4.277 4.320 0.188 0.000 0.217 124 A C 2.247 179.899 177.584 0.114 0.000 1.181 124 A CA 1.789 53.889 52.037 0.104 0.000 0.623 124 A CB -0.518 18.573 19.000 0.153 0.000 0.818 124 A HN 0.358 nan 8.150 nan 0.000 0.443 125 M N -0.184 119.483 119.600 0.113 0.000 2.394 125 M HA -0.062 4.531 4.480 0.188 0.000 0.264 125 M C 1.129 177.490 176.300 0.102 0.000 1.073 125 M CA 0.635 56.013 55.300 0.130 0.000 1.111 125 M CB -0.264 32.381 32.600 0.075 0.000 1.401 125 M HN 0.318 nan 8.290 nan 0.000 0.448 126 N N 0.543 119.282 118.700 0.064 0.000 2.512 126 N HA -0.019 4.834 4.740 0.188 0.000 0.183 126 N C 0.134 175.669 175.510 0.042 0.000 1.073 126 N CA 0.549 53.626 53.050 0.045 0.000 0.911 126 N CB 0.016 38.522 38.487 0.031 0.000 0.964 126 N HN 0.500 nan 8.380 nan 0.000 0.447 127 Q N 0.911 120.743 119.800 0.052 0.000 2.293 127 Q HA 0.269 4.721 4.340 0.188 0.000 0.251 127 Q C -2.150 173.872 176.000 0.036 0.000 0.930 127 Q CA -1.575 54.253 55.803 0.042 0.000 0.893 127 Q CB 0.627 29.393 28.738 0.047 0.000 1.215 127 Q HN 0.106 nan 8.270 nan 0.000 0.425 128 P HA 0.273 nan 4.420 nan 0.000 0.274 128 P C -0.200 177.118 177.300 0.029 0.000 1.246 128 P CA 0.102 63.212 63.100 0.016 0.000 0.795 128 P CB 0.615 32.321 31.700 0.010 0.000 1.006 129 G N -0.454 108.363 108.800 0.029 0.000 2.610 129 G HA2 -0.135 3.937 3.960 0.188 0.000 0.304 129 G HA3 -0.135 3.937 3.960 0.188 0.000 0.304 129 G C -1.164 173.803 174.900 0.112 0.000 1.309 129 G CA -0.713 44.421 45.100 0.058 0.000 0.906 129 G HN 0.793 nan 8.290 nan 0.000 0.521 130 H N -0.233 118.842 119.070 0.009 0.000 2.944 130 H HA 0.653 5.327 4.556 0.197 0.000 0.278 130 H C -0.301 175.052 175.328 0.042 0.000 1.083 130 H CA -0.244 55.815 56.048 0.019 0.000 1.479 130 H CB 0.723 30.495 29.762 0.016 0.000 1.486 130 H HN 0.686 nan 8.280 nan 0.000 0.493 131 L N 5.838 127.169 121.223 0.181 0.000 2.386 131 L HA 0.504 4.957 4.340 0.188 0.000 0.271 131 L C -0.731 176.211 176.870 0.121 0.000 0.993 131 L CA -0.486 54.412 54.840 0.097 0.000 0.819 131 L CB 1.345 43.534 42.059 0.216 0.000 1.294 131 L HN 0.645 nan 8.230 nan 0.000 0.414 132 R N 5.071 125.582 120.500 0.017 0.000 2.589 132 R HA 0.711 5.164 4.340 0.188 0.000 0.293 132 R C -1.436 174.930 176.300 0.109 0.000 0.963 132 R CA -0.846 55.274 56.100 0.033 0.000 0.905 132 R CB 1.654 31.910 30.300 -0.074 0.000 1.144 132 R HN 0.542 nan 8.270 nan 0.000 0.459 133 L N 3.408 124.665 121.223 0.056 0.000 2.319 133 L HA 0.453 4.906 4.340 0.188 0.000 0.281 133 L C -0.884 175.997 176.870 0.018 0.000 1.005 133 L CA -0.590 54.313 54.840 0.104 0.000 0.828 133 L CB 0.908 42.965 42.059 -0.004 0.000 1.227 133 L HN 0.444 nan 8.230 nan 0.000 0.415 134 F N 3.294 123.332 119.950 0.147 0.000 2.335 134 F HA 0.354 5.015 4.527 0.224 0.000 0.365 134 F C 0.183 176.082 175.800 0.164 0.000 1.122 134 F CA -0.525 57.592 58.000 0.194 0.000 1.151 134 F CB 1.216 40.405 39.000 0.316 0.000 1.282 134 F HN 0.077 nan 8.300 nan 0.000 0.513 135 V N 2.778 122.826 119.914 0.223 0.000 2.384 135 V HA 0.314 4.547 4.120 0.188 0.000 0.287 135 V C 0.067 176.247 176.094 0.144 0.000 1.020 135 V CA -0.724 61.623 62.300 0.079 0.000 0.850 135 V CB 1.655 33.486 31.823 0.013 0.000 0.987 135 V HN 0.613 nan 8.190 nan 0.000 0.436 136 T N 6.025 120.651 114.554 0.121 0.000 2.728 136 T HA 0.317 4.780 4.350 0.188 0.000 0.296 136 T C 0.268 174.938 174.700 -0.049 0.000 0.940 136 T CA -0.534 61.618 62.100 0.086 0.000 1.013 136 T CB 0.133 69.069 68.868 0.114 0.000 0.912 136 T HN 0.383 nan 8.240 nan 0.000 0.484 137 R N 3.742 124.209 120.500 -0.055 0.000 2.220 137 R HA 0.297 4.750 4.340 0.188 0.000 0.340 137 R C -0.135 176.107 176.300 -0.097 0.000 1.076 137 R CA -0.290 55.770 56.100 -0.067 0.000 0.920 137 R CB 0.089 30.369 30.300 -0.034 0.000 1.062 137 R HN 0.638 nan 8.270 nan 0.000 0.469 138 I N 4.424 124.896 120.570 -0.163 0.000 2.379 138 I HA 0.085 4.368 4.170 0.188 0.000 0.290 138 I C 0.969 177.062 176.117 -0.041 0.000 1.063 138 I CA 0.036 61.227 61.300 -0.182 0.000 1.351 138 I CB 0.665 38.353 38.000 -0.520 0.000 1.410 138 I HN 0.338 nan 8.210 nan 0.000 0.505 139 M N 7.037 126.631 119.600 -0.011 0.000 3.690 139 M HA 0.260 4.853 4.480 0.188 0.000 0.209 139 M C -0.217 176.085 176.300 0.004 0.000 1.403 139 M CA 0.510 55.805 55.300 -0.007 0.000 1.621 139 M CB -0.339 32.241 32.600 -0.034 0.000 1.056 139 M HN 0.559 nan 8.290 nan 0.000 0.593 140 Q N -0.023 119.792 119.800 0.026 0.000 2.594 140 Q HA 0.293 4.746 4.340 0.188 0.000 0.278 140 Q C -1.431 174.533 176.000 -0.060 0.000 0.961 140 Q CA -0.659 55.110 55.803 -0.056 0.000 0.844 140 Q CB 2.172 30.857 28.738 -0.090 0.000 1.475 140 Q HN 0.404 nan 8.270 nan 0.000 0.389 141 E N 1.347 121.428 120.200 -0.198 0.000 2.301 141 E HA 0.477 4.939 4.350 0.188 0.000 0.275 141 E C -1.275 175.116 176.600 -0.350 0.000 1.030 141 E CA -0.059 56.273 56.400 -0.114 0.000 0.852 141 E CB 0.941 30.603 29.700 -0.063 0.000 1.060 141 E HN 0.245 nan 8.360 nan 0.000 0.401 142 F N 0.792 120.820 119.950 0.130 0.000 2.581 142 F HA 0.143 4.784 4.527 0.190 0.000 0.311 142 F C 0.202 176.051 175.800 0.080 0.000 1.113 142 F CA -0.904 57.171 58.000 0.125 0.000 0.935 142 F CB 1.701 40.832 39.000 0.218 0.000 1.232 142 F HN 0.350 nan 8.300 nan 0.000 0.445 143 E N 2.263 122.597 120.200 0.223 0.000 2.493 143 E HA 0.284 4.746 4.350 0.188 0.000 0.255 143 E C -0.978 175.657 176.600 0.059 0.000 0.999 143 E CA 0.442 56.919 56.400 0.129 0.000 0.934 143 E CB 0.472 30.229 29.700 0.094 0.000 0.940 143 E HN 0.609 nan 8.360 nan 0.000 0.473 144 S N 3.242 118.940 115.700 -0.003 0.000 2.569 144 S HA 0.189 4.771 4.470 0.188 0.000 0.280 144 S C -0.669 173.800 174.600 -0.218 0.000 1.111 144 S CA -0.757 57.308 58.200 -0.224 0.000 0.887 144 S CB 1.488 64.386 63.200 -0.503 0.000 1.095 144 S HN 0.710 nan 8.310 nan 0.000 0.476 145 D N -0.783 119.474 120.400 -0.238 0.000 2.500 145 D HA 0.168 4.921 4.640 0.188 0.000 0.218 145 D C -0.082 176.205 176.300 -0.022 0.000 1.140 145 D CA 0.116 54.099 54.000 -0.029 0.000 0.830 145 D CB 0.281 41.090 40.800 0.016 0.000 1.055 145 D HN 0.369 nan 8.370 nan 0.000 0.512 146 T N 0.010 114.395 114.554 -0.282 0.000 2.861 146 T HA 0.619 5.081 4.350 0.188 0.000 0.287 146 T C -1.107 173.406 174.700 -0.311 0.000 1.003 146 T CA -0.479 61.559 62.100 -0.103 0.000 0.977 146 T CB 1.420 70.259 68.868 -0.047 0.000 0.996 146 T HN -0.071 nan 8.240 nan 0.000 0.448 147 F N 0.898 120.927 119.950 0.132 0.000 2.613 147 F HA 0.637 5.276 4.527 0.188 0.000 0.314 147 F C -0.623 175.308 175.800 0.219 0.000 1.075 147 F CA -1.352 56.748 58.000 0.167 0.000 0.945 147 F CB 1.478 40.549 39.000 0.118 0.000 1.310 147 F HN 0.503 nan 8.300 nan 0.000 0.467 148 F N 3.417 123.533 119.950 0.276 0.000 2.385 148 F HA 0.593 5.230 4.527 0.184 0.000 0.336 148 F C -2.132 173.734 175.800 0.109 0.000 1.100 148 F CA -2.394 55.690 58.000 0.141 0.000 1.116 148 F CB 0.784 39.792 39.000 0.013 0.000 1.166 148 F HN 0.190 nan 8.300 nan 0.000 0.511 149 P HA -0.007 nan 4.420 nan 0.000 0.270 149 P C -0.869 176.341 177.300 -0.151 0.000 1.223 149 P CA -0.281 62.643 63.100 -0.293 0.000 0.785 149 P CB 0.405 31.867 31.700 -0.397 0.000 0.923 150 E N 1.533 121.699 120.200 -0.057 0.000 2.452 150 E HA -0.018 4.444 4.350 0.188 0.000 0.261 150 E C -0.586 175.995 176.600 -0.032 0.000 0.987 150 E CA 0.156 56.549 56.400 -0.011 0.000 0.926 150 E CB 0.171 29.870 29.700 -0.001 0.000 0.934 150 E HN 0.302 nan 8.360 nan 0.000 0.452 151 I N 4.554 125.099 120.570 -0.042 0.000 2.310 151 I HA 0.055 4.338 4.170 0.188 0.000 0.287 151 I C 0.228 176.341 176.117 -0.006 0.000 1.073 151 I CA -0.495 60.726 61.300 -0.132 0.000 1.216 151 I CB 0.716 38.487 38.000 -0.381 0.000 1.415 151 I HN 0.352 nan 8.210 nan 0.000 0.480 152 D N 6.537 127.010 120.400 0.121 0.000 2.358 152 D HA 0.065 4.818 4.640 0.188 0.000 0.258 152 D C 0.969 177.377 176.300 0.180 0.000 1.223 152 D CA 0.173 54.252 54.000 0.132 0.000 0.886 152 D CB 1.253 42.127 40.800 0.123 0.000 1.120 152 D HN 0.494 nan 8.370 nan 0.000 0.482 153 L N 3.213 124.513 121.223 0.128 0.000 2.551 153 L HA 0.025 4.478 4.340 0.188 0.000 0.228 153 L C 2.184 179.124 176.870 0.117 0.000 1.153 153 L CA 0.468 55.400 54.840 0.153 0.000 0.851 153 L CB -0.011 42.128 42.059 0.133 0.000 0.959 153 L HN 0.462 nan 8.230 nan 0.000 0.451 154 G N -0.206 108.644 108.800 0.083 0.000 2.623 154 G HA2 -0.179 3.894 3.960 0.188 0.000 0.214 154 G HA3 -0.179 3.894 3.960 0.188 0.000 0.214 154 G C 1.667 176.578 174.900 0.018 0.000 1.138 154 G CA 0.217 45.344 45.100 0.046 0.000 0.794 154 G HN 0.290 nan 8.290 nan 0.000 0.535 155 K N -1.266 119.142 120.400 0.014 0.000 2.367 155 K HA 0.226 4.658 4.320 0.188 0.000 0.198 155 K C -0.538 175.908 176.600 -0.256 0.000 1.132 155 K CA -0.278 55.931 56.287 -0.130 0.000 0.941 155 K CB 0.341 32.743 32.500 -0.163 0.000 1.052 155 K HN 0.224 nan 8.250 nan 0.000 0.507 156 Y N 1.741 122.084 120.300 0.072 0.000 2.360 156 Y HA 0.325 4.986 4.550 0.185 0.000 0.337 156 Y C -0.387 175.621 175.900 0.181 0.000 1.039 156 Y CA -0.730 57.447 58.100 0.128 0.000 1.109 156 Y CB 1.677 40.205 38.460 0.112 0.000 1.201 156 Y HN -0.205 nan 8.280 nan 0.000 0.458 157 K N 3.362 123.945 120.400 0.305 0.000 2.183 157 K HA 0.373 4.806 4.320 0.188 0.000 0.274 157 K C -1.168 175.543 176.600 0.185 0.000 1.009 157 K CA -0.949 55.462 56.287 0.207 0.000 0.888 157 K CB 0.826 33.392 32.500 0.110 0.000 1.078 157 K HN 0.628 nan 8.250 nan 0.000 0.459 158 L N 6.502 127.766 121.223 0.069 0.000 2.385 158 L HA 0.189 4.642 4.340 0.188 0.000 0.281 158 L C -0.830 175.943 176.870 -0.163 0.000 1.106 158 L CA 0.172 54.842 54.840 -0.283 0.000 0.856 158 L CB 0.163 42.042 42.059 -0.300 0.000 1.186 158 L HN 0.558 nan 8.230 nan 0.000 0.453 159 L N 8.502 129.619 121.223 -0.178 0.000 2.410 159 L HA 0.196 4.649 4.340 0.188 0.000 0.273 159 L C -0.941 175.896 176.870 -0.055 0.000 1.152 159 L CA -1.262 53.545 54.840 -0.054 0.000 0.855 159 L CB 0.339 42.413 42.059 0.024 0.000 1.129 159 L HN 0.582 nan 8.230 nan 0.000 0.463 160 P HA -0.088 nan 4.420 nan 0.000 0.219 160 P C 0.222 177.530 177.300 0.013 0.000 1.150 160 P CA 1.156 64.249 63.100 -0.011 0.000 0.814 160 P CB 0.594 32.294 31.700 0.000 0.000 0.787 161 E N -2.485 117.742 120.200 0.045 0.000 2.433 161 E HA 0.477 4.940 4.350 0.188 0.000 0.278 161 E C -1.945 174.755 176.600 0.165 0.000 0.976 161 E CA -0.856 55.591 56.400 0.079 0.000 0.793 161 E CB 2.155 31.883 29.700 0.047 0.000 1.311 161 E HN -0.194 nan 8.360 nan 0.000 0.460 162 Y N 1.268 121.594 120.300 0.042 0.000 2.482 162 Y HA 0.338 4.995 4.550 0.179 0.000 0.334 162 Y C -2.499 173.463 175.900 0.102 0.000 1.091 162 Y CA -1.799 56.344 58.100 0.072 0.000 1.027 162 Y CB 1.759 40.267 38.460 0.079 0.000 1.306 162 Y HN 0.330 nan 8.280 nan 0.000 0.446 163 P HA 0.184 nan 4.420 nan 0.000 0.264 163 P C 0.630 177.984 177.300 0.089 0.000 1.193 163 P CA 1.755 64.786 63.100 -0.116 0.000 0.763 163 P CB 0.665 32.232 31.700 -0.221 0.000 0.810 164 G N 1.589 110.448 108.800 0.099 0.000 2.179 164 G HA2 -0.202 3.870 3.960 0.188 0.000 0.260 164 G HA3 -0.202 3.870 3.960 0.188 0.000 0.260 164 G C -0.086 174.928 174.900 0.192 0.000 0.977 164 G CA 0.007 45.182 45.100 0.124 0.000 0.641 164 G HN 0.561 nan 8.290 nan 0.000 0.533 165 V N 1.763 121.835 119.914 0.263 0.000 2.357 165 V HA 0.594 4.827 4.120 0.188 0.000 0.284 165 V C 0.698 176.926 176.094 0.224 0.000 1.018 165 V CA -0.755 61.727 62.300 0.304 0.000 0.841 165 V CB 1.634 33.709 31.823 0.421 0.000 0.991 165 V HN 0.306 nan 8.190 nan 0.000 0.437 166 L N 3.283 124.636 121.223 0.216 0.000 2.350 166 L HA 0.336 4.789 4.340 0.188 0.000 0.275 166 L C 1.251 178.236 176.870 0.191 0.000 1.099 166 L CA 0.186 55.135 54.840 0.181 0.000 0.808 166 L CB 1.609 43.769 42.059 0.169 0.000 1.149 166 L HN 0.656 nan 8.230 nan 0.000 0.442 167 S N 0.240 116.000 115.700 0.100 0.000 2.517 167 S HA 0.056 4.638 4.470 0.188 0.000 0.214 167 S C 0.250 174.838 174.600 -0.020 0.000 0.991 167 S CA -0.182 58.047 58.200 0.048 0.000 0.906 167 S CB 0.066 63.284 63.200 0.031 0.000 0.789 167 S HN 0.593 nan 8.310 nan 0.000 0.513 168 E N 1.478 121.662 120.200 -0.028 0.000 2.398 168 E HA 0.142 4.605 4.350 0.188 0.000 0.263 168 E C -0.329 176.170 176.600 -0.169 0.000 1.046 168 E CA -0.069 56.284 56.400 -0.078 0.000 0.908 168 E CB 0.469 30.134 29.700 -0.059 0.000 0.963 168 E HN -0.058 nan 8.360 nan 0.000 0.431 169 V N 4.055 123.857 119.914 -0.186 0.000 2.599 169 V HA -0.048 4.184 4.120 0.188 0.000 0.300 169 V C 0.379 176.259 176.094 -0.357 0.000 1.034 169 V CA 0.105 62.237 62.300 -0.279 0.000 1.115 169 V CB 0.334 32.034 31.823 -0.204 0.000 0.934 169 V HN 0.520 nan 8.190 nan 0.000 0.485 170 Q N 3.455 122.883 119.800 -0.620 0.000 2.241 170 Q HA 0.663 5.116 4.340 0.188 0.000 0.262 170 Q C -0.483 175.075 176.000 -0.738 0.000 1.014 170 Q CA -0.583 54.773 55.803 -0.745 0.000 0.885 170 Q CB 2.640 30.640 28.738 -1.230 0.000 1.311 170 Q HN 0.832 nan 8.270 nan 0.000 0.461 171 E N 0.486 120.421 120.200 -0.441 0.000 2.321 171 E HA 0.358 4.820 4.350 0.188 0.000 0.278 171 E C -1.712 174.896 176.600 0.013 0.000 0.902 171 E CA -0.163 56.125 56.400 -0.187 0.000 0.758 171 E CB 1.983 31.617 29.700 -0.110 0.000 1.213 171 E HN 0.568 nan 8.360 nan 0.000 0.426 172 E N 3.444 123.740 120.200 0.160 0.000 2.304 172 E HA 0.233 4.695 4.350 0.188 0.000 0.277 172 E C -1.121 175.551 176.600 0.120 0.000 0.898 172 E CA -0.467 56.030 56.400 0.161 0.000 0.764 172 E CB 0.984 30.826 29.700 0.237 0.000 1.216 172 E HN 0.572 nan 8.360 nan 0.000 0.419 173 K N 2.564 123.014 120.400 0.084 0.000 3.035 173 K HA -0.259 4.174 4.320 0.188 0.000 0.262 173 K C 0.596 177.244 176.600 0.079 0.000 1.024 173 K CA 0.722 57.055 56.287 0.076 0.000 0.748 173 K CB -1.645 30.904 32.500 0.081 0.000 1.247 173 K HN 1.017 nan 8.250 nan 0.000 0.482 174 G N -0.202 108.636 108.800 0.062 0.000 2.155 174 G HA2 -0.310 3.762 3.960 0.188 0.000 0.257 174 G HA3 -0.310 3.762 3.960 0.188 0.000 0.257 174 G C 0.139 175.077 174.900 0.064 0.000 0.983 174 G CA 0.586 45.715 45.100 0.050 0.000 0.676 174 G HN 0.430 nan 8.290 nan 0.000 0.528 175 I N 0.786 121.414 120.570 0.098 0.000 2.330 175 I HA 0.335 4.617 4.170 0.188 0.000 0.289 175 I C 0.487 176.677 176.117 0.122 0.000 1.001 175 I CA -0.705 60.671 61.300 0.127 0.000 1.193 175 I CB 1.400 39.507 38.000 0.177 0.000 1.345 175 I HN -0.075 nan 8.210 nan 0.000 0.461 176 K N 6.556 126.985 120.400 0.048 0.000 2.144 176 K HA 0.551 4.984 4.320 0.188 0.000 0.270 176 K C -1.231 175.366 176.600 -0.004 0.000 1.005 176 K CA -0.466 55.788 56.287 -0.056 0.000 0.932 176 K CB 1.346 33.790 32.500 -0.093 0.000 1.021 176 K HN 0.528 nan 8.250 nan 0.000 0.462 177 Y N -1.244 118.918 120.300 -0.231 0.000 2.656 177 Y HA 0.492 5.154 4.550 0.187 0.000 0.334 177 Y C -1.375 174.258 175.900 -0.445 0.000 1.179 177 Y CA -1.466 56.440 58.100 -0.324 0.000 1.050 177 Y CB 1.260 39.493 38.460 -0.378 0.000 1.308 177 Y HN 0.539 nan 8.280 nan 0.000 0.456 178 K N 0.936 121.121 120.400 -0.358 0.000 2.536 178 K HA 0.670 5.102 4.320 0.188 0.000 0.269 178 K C -2.161 174.171 176.600 -0.446 0.000 0.965 178 K CA -0.843 55.131 56.287 -0.522 0.000 0.860 178 K CB 2.386 34.713 32.500 -0.288 0.000 1.423 178 K HN 0.622 nan 8.250 nan 0.000 0.438 179 F N 1.149 121.025 119.950 -0.124 0.000 2.415 179 F HA 0.371 5.016 4.527 0.198 0.000 0.348 179 F C 0.120 175.874 175.800 -0.076 0.000 1.119 179 F CA -0.590 57.316 58.000 -0.156 0.000 1.069 179 F CB 1.689 40.476 39.000 -0.355 0.000 1.124 179 F HN 0.392 nan 8.300 nan 0.000 0.472 180 E N 1.993 122.272 120.200 0.132 0.000 2.277 180 E HA 0.682 5.145 4.350 0.188 0.000 0.266 180 E C -1.409 175.130 176.600 -0.102 0.000 0.901 180 E CA -1.085 55.298 56.400 -0.028 0.000 0.782 180 E CB 3.223 32.892 29.700 -0.052 0.000 1.228 180 E HN 0.267 nan 8.360 nan 0.000 0.424 181 V N 2.577 122.294 119.914 -0.328 0.000 2.525 181 V HA 0.353 4.586 4.120 0.188 0.000 0.299 181 V C -1.333 174.466 176.094 -0.493 0.000 1.034 181 V CA -0.851 61.137 62.300 -0.521 0.000 0.863 181 V CB 0.563 31.918 31.823 -0.782 0.000 0.999 181 V HN 0.575 nan 8.190 nan 0.000 0.423 182 Y N 2.025 122.180 120.300 -0.241 0.000 2.528 182 Y HA 0.727 5.387 4.550 0.184 0.000 0.335 182 Y C 0.249 176.162 175.900 0.022 0.000 1.093 182 Y CA -0.790 57.279 58.100 -0.051 0.000 1.134 182 Y CB 1.897 40.345 38.460 -0.021 0.000 1.253 182 Y HN 0.675 nan 8.280 nan 0.000 0.478 183 E N 1.963 122.363 120.200 0.334 0.000 2.308 183 E HA 0.362 4.825 4.350 0.188 0.000 0.275 183 E C -1.796 174.963 176.600 0.265 0.000 0.890 183 E CA -1.004 55.572 56.400 0.293 0.000 0.754 183 E CB 1.665 31.491 29.700 0.211 0.000 1.207 183 E HN 0.581 nan 8.360 nan 0.000 0.426 184 K N 4.208 124.729 120.400 0.202 0.000 2.463 184 K HA 0.353 4.786 4.320 0.188 0.000 0.255 184 K C -0.576 176.075 176.600 0.085 0.000 0.942 184 K CA -0.704 55.556 56.287 -0.045 0.000 0.814 184 K CB 1.055 33.324 32.500 -0.385 0.000 1.122 184 K HN 0.362 nan 8.250 nan 0.000 0.425 185 K N 1.853 122.239 120.400 -0.024 0.000 2.627 185 K HA 0.203 4.635 4.320 0.188 0.000 0.269 185 K C -0.306 176.257 176.600 -0.062 0.000 1.029 185 K CA -0.134 56.088 56.287 -0.108 0.000 1.026 185 K CB 0.230 32.637 32.500 -0.156 0.000 1.350 185 K HN 1.102 nan 8.250 nan 0.000 0.506 186 D N 0.000 120.348 120.400 -0.086 0.000 6.856 186 D HA 0.000 4.753 4.640 0.188 0.000 0.175 186 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 186 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683