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 3ena_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.059 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 Q N 3.419 123.265 119.800 0.075 0.000 2.451 2 Q HA 0.705 5.045 4.340 0.000 0.000 0.281 2 Q C -1.236 174.804 176.000 0.066 0.000 1.099 2 Q CA -1.094 54.746 55.803 0.062 0.000 0.806 2 Q CB 3.156 31.927 28.738 0.055 0.000 1.419 2 Q HN 0.491 nan 8.270 nan 0.000 0.427 3 R N 0.294 120.824 120.500 0.049 0.000 2.562 3 R HA 0.615 4.955 4.340 0.000 0.000 0.298 3 R C -0.860 175.465 176.300 0.041 0.000 0.961 3 R CA -0.485 55.641 56.100 0.044 0.000 0.881 3 R CB 2.265 32.580 30.300 0.026 0.000 1.159 3 R HN 0.455 nan 8.270 nan 0.000 0.450 4 T N 2.096 116.676 114.554 0.043 0.000 2.916 4 T HA 0.374 4.724 4.350 0.000 0.000 0.292 4 T C -1.417 173.336 174.700 0.088 0.000 1.055 4 T CA -0.696 61.434 62.100 0.049 0.000 1.009 4 T CB 1.250 70.114 68.868 -0.007 0.000 1.118 4 T HN 0.223 nan 8.240 nan 0.000 0.497 5 L N 5.058 126.358 121.223 0.128 0.000 2.272 5 L HA 0.714 5.054 4.340 0.000 0.000 0.289 5 L C -1.202 175.778 176.870 0.184 0.000 1.032 5 L CA -0.452 54.492 54.840 0.173 0.000 0.810 5 L CB 1.004 43.216 42.059 0.254 0.000 1.205 5 L HN 0.464 nan 8.230 nan 0.000 0.422 6 V N 6.408 126.410 119.914 0.146 0.000 2.555 6 V HA 0.487 4.607 4.120 0.000 0.000 0.302 6 V C 0.028 176.132 176.094 0.016 0.000 1.038 6 V CA -0.647 61.737 62.300 0.140 0.000 0.887 6 V CB 2.214 34.186 31.823 0.248 0.000 0.991 6 V HN 0.614 nan 8.190 nan 0.000 0.434 7 L N 5.285 126.507 121.223 -0.001 0.000 2.313 7 L HA 0.566 4.906 4.340 0.000 0.000 0.283 7 L C -0.698 176.162 176.870 -0.016 0.000 1.013 7 L CA -0.713 54.023 54.840 -0.173 0.000 0.816 7 L CB 1.807 43.620 42.059 -0.409 0.000 1.236 7 L HN 0.377 nan 8.230 nan 0.000 0.419 8 I N 3.406 123.987 120.570 0.018 0.000 2.337 8 I HA 0.236 4.406 4.170 0.000 0.000 0.291 8 I C 0.478 176.678 176.117 0.138 0.000 1.046 8 I CA -0.214 61.137 61.300 0.085 0.000 1.324 8 I CB 0.743 38.797 38.000 0.090 0.000 1.409 8 I HN 0.602 nan 8.210 nan 0.000 0.494 9 K N 7.582 128.056 120.400 0.125 0.000 2.098 9 K HA 0.286 4.606 4.320 0.000 0.000 0.244 9 K C -1.515 175.187 176.600 0.169 0.000 1.014 9 K CA -1.345 54.997 56.287 0.092 0.000 0.917 9 K CB 0.516 33.118 32.500 0.170 0.000 1.072 9 K HN 0.182 nan 8.250 nan 0.000 0.477 10 P HA -0.187 nan 4.420 nan 0.000 0.220 10 P C 0.367 177.801 177.300 0.225 0.000 1.148 10 P CA 1.248 64.353 63.100 0.008 0.000 0.803 10 P CB 0.086 31.570 31.700 -0.360 0.000 0.782 11 D N -0.288 120.312 120.400 0.333 0.000 2.219 11 D HA -0.119 4.521 4.640 0.000 0.000 0.205 11 D C 1.733 178.155 176.300 0.203 0.000 0.970 11 D CA 1.285 55.480 54.000 0.325 0.000 0.851 11 D CB -1.044 39.966 40.800 0.350 0.000 0.943 11 D HN 0.104 nan 8.370 nan 0.000 0.488 12 A N 0.151 123.075 122.820 0.174 0.000 1.930 12 A HA -0.044 4.276 4.320 0.000 0.000 0.217 12 A C 2.032 179.587 177.584 -0.048 0.000 1.175 12 A CA 0.838 52.888 52.037 0.021 0.000 0.627 12 A CB -0.999 17.958 19.000 -0.070 0.000 0.815 12 A HN 0.187 nan 8.150 nan 0.000 0.443 13 F N -0.235 119.757 119.950 0.070 0.000 2.113 13 F HA -0.084 4.443 4.527 0.000 0.000 0.297 13 F C 2.373 178.213 175.800 0.065 0.000 1.103 13 F CA 1.614 59.658 58.000 0.074 0.000 1.248 13 F CB -0.424 38.625 39.000 0.082 0.000 0.999 13 F HN 0.277 nan 8.300 nan 0.000 0.475 14 E N 0.749 121.101 120.200 0.253 0.000 2.118 14 E HA -0.182 4.168 4.350 0.000 0.000 0.195 14 E C 1.714 178.378 176.600 0.108 0.000 0.992 14 E CA 1.435 57.933 56.400 0.162 0.000 0.804 14 E CB -0.112 29.679 29.700 0.151 0.000 0.741 14 E HN 0.263 nan 8.360 nan 0.000 0.458 15 R N -0.631 119.921 120.500 0.088 0.000 2.359 15 R HA 0.246 4.586 4.340 0.000 0.000 0.231 15 R C -0.131 176.183 176.300 0.025 0.000 0.913 15 R CA 0.607 56.738 56.100 0.051 0.000 1.075 15 R CB 0.370 30.697 30.300 0.044 0.000 1.087 15 R HN -0.049 nan 8.270 nan 0.000 0.515 16 S N 0.771 116.483 115.700 0.019 0.000 3.631 16 S HA -0.133 4.337 4.470 0.000 0.000 0.366 16 S C 0.383 174.958 174.600 -0.042 0.000 0.993 16 S CA 0.455 58.647 58.200 -0.012 0.000 1.167 16 S CB -1.253 61.952 63.200 0.008 0.000 0.909 16 S HN 0.412 nan 8.310 nan 0.000 0.478 17 L N -0.582 120.598 121.223 -0.072 0.000 2.857 17 L HA 0.180 4.520 4.340 0.000 0.000 0.249 17 L C 1.804 178.606 176.870 -0.113 0.000 1.172 17 L CA -0.083 54.717 54.840 -0.068 0.000 0.980 17 L CB 0.284 42.322 42.059 -0.035 0.000 1.299 17 L HN 0.323 nan 8.230 nan 0.000 0.535 18 V N 0.649 120.440 119.914 -0.204 0.000 2.261 18 V HA -0.302 3.818 4.120 0.000 0.000 0.246 18 V C 2.694 178.718 176.094 -0.117 0.000 1.047 18 V CA 2.260 64.404 62.300 -0.259 0.000 1.015 18 V CB -0.562 30.988 31.823 -0.456 0.000 0.642 18 V HN 0.560 nan 8.190 nan 0.000 0.446 19 A N -0.139 122.631 122.820 -0.083 0.000 1.968 19 A HA -0.202 4.118 4.320 0.000 0.000 0.217 19 A C 2.169 179.741 177.584 -0.020 0.000 1.169 19 A CA 1.763 53.780 52.037 -0.034 0.000 0.638 19 A CB -0.464 18.521 19.000 -0.025 0.000 0.812 19 A HN 0.585 nan 8.150 nan 0.000 0.446 20 E N 0.596 120.779 120.200 -0.029 0.000 2.058 20 E HA -0.178 4.172 4.350 0.000 0.000 0.194 20 E C 1.629 178.221 176.600 -0.013 0.000 0.997 20 E CA 1.817 58.207 56.400 -0.018 0.000 0.801 20 E CB -0.412 29.276 29.700 -0.020 0.000 0.746 20 E HN 0.639 nan 8.360 nan 0.000 0.450 21 I N -0.195 120.364 120.570 -0.019 0.000 2.193 21 I HA -0.240 3.930 4.170 0.000 0.000 0.240 21 I C 2.584 178.705 176.117 0.008 0.000 1.084 21 I CA 1.205 62.499 61.300 -0.009 0.000 1.365 21 I CB -0.292 37.701 38.000 -0.011 0.000 1.064 21 I HN 0.178 nan 8.210 nan 0.000 0.410 22 M N 0.379 119.996 119.600 0.029 0.000 2.149 22 M HA -0.147 4.333 4.480 0.000 0.000 0.261 22 M C 2.346 178.682 176.300 0.059 0.000 1.064 22 M CA 1.999 57.348 55.300 0.083 0.000 1.102 22 M CB -0.881 31.779 32.600 0.100 0.000 1.369 22 M HN 0.405 nan 8.290 nan 0.000 0.408 23 G N 0.080 108.898 108.800 0.030 0.000 2.432 23 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 23 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 23 G C 1.636 176.543 174.900 0.013 0.000 1.135 23 G CA 0.523 45.637 45.100 0.023 0.000 0.767 23 G HN 0.391 nan 8.290 nan 0.000 0.550 24 R N -0.255 120.246 120.500 0.001 0.000 2.092 24 R HA 0.085 4.425 4.340 0.000 0.000 0.231 24 R C 2.498 178.795 176.300 -0.005 0.000 1.119 24 R CA 1.010 57.107 56.100 -0.005 0.000 0.970 24 R CB -0.291 30.002 30.300 -0.012 0.000 0.864 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 I N 0.206 120.754 120.570 -0.037 0.000 2.353 25 I HA -0.199 3.971 4.170 0.000 0.000 0.248 25 I C 2.476 178.604 176.117 0.019 0.000 1.119 25 I CA 1.068 62.319 61.300 -0.082 0.000 1.417 25 I CB -0.242 37.511 38.000 -0.412 0.000 1.078 25 I HN 0.234 nan 8.210 nan 0.000 0.421 26 E N 1.662 121.882 120.200 0.035 0.000 2.077 26 E HA -0.247 4.103 4.350 0.000 0.000 0.193 26 E C 2.010 178.627 176.600 0.027 0.000 0.989 26 E CA 1.290 57.731 56.400 0.069 0.000 0.800 26 E CB 0.120 29.866 29.700 0.077 0.000 0.746 26 E HN 0.374 nan 8.360 nan 0.000 0.452 27 K N 0.107 120.514 120.400 0.012 0.000 2.362 27 K HA -0.131 4.189 4.320 0.000 0.000 0.200 27 K C 1.841 178.420 176.600 -0.035 0.000 1.046 27 K CA 0.866 57.148 56.287 -0.009 0.000 0.952 27 K CB 0.065 32.562 32.500 -0.005 0.000 0.753 27 K HN -0.122 nan 8.250 nan 0.000 0.466 28 K N 0.728 121.107 120.400 -0.034 0.000 2.444 28 K HA -0.010 4.310 4.320 0.000 0.000 0.193 28 K C -0.032 176.380 176.600 -0.313 0.000 1.024 28 K CA 0.363 56.585 56.287 -0.108 0.000 1.077 28 K CB 0.145 32.661 32.500 0.027 0.000 0.833 28 K HN -0.019 nan 8.250 nan 0.000 0.517 29 N N -1.102 117.473 118.700 -0.209 0.000 2.937 29 N HA -0.179 4.561 4.740 0.000 0.000 0.248 29 N C -1.325 174.002 175.510 -0.306 0.000 1.069 29 N CA 0.492 53.404 53.050 -0.229 0.000 0.822 29 N CB -1.850 36.491 38.487 -0.243 0.000 1.122 29 N HN 0.183 nan 8.380 nan 0.000 0.554 30 F N 0.987 120.925 119.950 -0.021 0.000 2.399 30 F HA 0.389 4.916 4.527 -0.000 0.000 0.342 30 F C 1.265 177.143 175.800 0.130 0.000 1.106 30 F CA -0.110 57.902 58.000 0.020 0.000 1.196 30 F CB 0.748 39.693 39.000 -0.091 0.000 1.163 30 F HN -0.321 nan 8.300 nan 0.000 0.547 31 K N 3.824 124.442 120.400 0.363 0.000 2.182 31 K HA 0.449 4.769 4.320 0.000 0.000 0.262 31 K C -0.470 176.281 176.600 0.252 0.000 0.957 31 K CA -0.514 55.923 56.287 0.249 0.000 0.842 31 K CB 2.005 34.585 32.500 0.134 0.000 1.099 31 K HN 0.557 nan 8.250 nan 0.000 0.438 32 I N 2.683 123.332 120.570 0.131 0.000 2.533 32 I HA -0.065 4.105 4.170 0.000 0.000 0.284 32 I C 1.361 177.434 176.117 -0.073 0.000 1.109 32 I CA -0.094 61.156 61.300 -0.082 0.000 1.412 32 I CB 0.669 38.608 38.000 -0.102 0.000 1.396 32 I HN 0.281 nan 8.210 nan 0.000 0.543 33 V N 4.373 124.205 119.914 -0.137 0.000 2.788 33 V HA 0.082 4.202 4.120 0.000 0.000 0.241 33 V C 0.581 176.566 176.094 -0.181 0.000 1.083 33 V CA 0.955 63.181 62.300 -0.123 0.000 1.103 33 V CB 0.498 32.251 31.823 -0.117 0.000 0.800 33 V HN 0.783 nan 8.190 nan 0.000 0.476 34 S N -0.122 115.400 115.700 -0.296 0.000 2.556 34 S HA 0.788 5.258 4.470 0.000 0.000 0.271 34 S C -0.815 173.652 174.600 -0.221 0.000 1.135 34 S CA -0.399 57.594 58.200 -0.345 0.000 0.858 34 S CB 2.706 65.410 63.200 -0.828 0.000 1.114 34 S HN 0.270 nan 8.310 nan 0.000 0.468 35 M N 1.993 121.638 119.600 0.076 0.000 2.365 35 M HA 0.498 4.978 4.480 0.000 0.000 0.288 35 M C -2.396 174.101 176.300 0.329 0.000 1.152 35 M CA -0.311 55.130 55.300 0.234 0.000 0.948 35 M CB 1.660 34.304 32.600 0.074 0.000 1.729 35 M HN 0.497 nan 8.290 nan 0.000 0.487 36 K N 3.559 124.156 120.400 0.328 0.000 2.468 36 K HA 0.452 4.772 4.320 0.000 0.000 0.252 36 K C -1.973 174.663 176.600 0.060 0.000 0.932 36 K CA -0.480 55.848 56.287 0.069 0.000 0.794 36 K CB 2.609 35.009 32.500 -0.166 0.000 1.241 36 K HN 0.708 nan 8.250 nan 0.000 0.428 37 F N 2.560 122.405 119.950 -0.176 0.000 2.408 37 F HA 0.425 4.952 4.527 -0.000 0.000 0.344 37 F C -1.255 174.385 175.800 -0.266 0.000 1.112 37 F CA -0.535 57.418 58.000 -0.078 0.000 1.096 37 F CB 0.685 39.673 39.000 -0.021 0.000 1.129 37 F HN 0.402 nan 8.300 nan 0.000 0.486 38 W N 5.475 126.247 121.300 -0.879 0.000 2.411 38 W HA 0.339 4.999 4.660 -0.000 0.000 0.317 38 W C 1.081 176.945 176.519 -1.091 0.000 1.030 38 W CA -0.570 56.353 57.345 -0.703 0.000 1.239 38 W CB 1.531 30.787 29.460 -0.339 0.000 1.304 38 W HN 0.644 nan 8.180 nan 0.000 0.437 39 S N 1.950 117.306 115.700 -0.573 0.000 2.382 39 S HA -0.130 4.340 4.470 0.000 0.000 0.228 39 S C 0.389 174.841 174.600 -0.247 0.000 1.027 39 S CA 0.970 58.956 58.200 -0.357 0.000 0.991 39 S CB -0.250 62.935 63.200 -0.025 0.000 0.823 39 S HN 0.510 nan 8.310 nan 0.000 0.469 40 K N 0.151 120.473 120.400 -0.130 0.000 2.616 40 K HA 0.713 5.033 4.320 0.000 0.000 0.255 40 K C -1.036 175.550 176.600 -0.024 0.000 0.995 40 K CA -0.607 55.617 56.287 -0.104 0.000 0.860 40 K CB 1.466 33.918 32.500 -0.081 0.000 1.264 40 K HN 0.125 nan 8.250 nan 0.000 0.451 41 A N 3.948 126.714 122.820 -0.091 0.000 2.462 41 A HA 0.389 4.709 4.320 0.000 0.000 0.243 41 A C -2.175 175.305 177.584 -0.173 0.000 1.076 41 A CA -1.105 50.822 52.037 -0.183 0.000 0.773 41 A CB -0.461 18.320 19.000 -0.366 0.000 1.010 41 A HN 0.586 nan 8.150 nan 0.000 0.493 42 P HA 0.092 nan 4.420 nan 0.000 0.265 42 P C 0.858 178.044 177.300 -0.190 0.000 1.193 42 P CA -0.162 62.849 63.100 -0.149 0.000 0.765 42 P CB 0.501 32.118 31.700 -0.137 0.000 0.823 43 R N 3.892 124.314 120.500 -0.129 0.000 2.105 43 R HA -0.235 4.105 4.340 0.000 0.000 0.239 43 R C 1.881 178.111 176.300 -0.117 0.000 1.135 43 R CA 1.567 57.597 56.100 -0.117 0.000 0.967 43 R CB -0.397 29.856 30.300 -0.079 0.000 0.861 43 R HN 0.510 nan 8.270 nan 0.000 0.442 44 N N 0.480 119.112 118.700 -0.114 0.000 2.149 44 N HA -0.198 4.542 4.740 0.000 0.000 0.188 44 N C 1.772 177.180 175.510 -0.171 0.000 1.019 44 N CA 1.111 54.099 53.050 -0.104 0.000 0.857 44 N CB 0.006 38.438 38.487 -0.093 0.000 0.997 44 N HN 0.182 nan 8.380 nan 0.000 0.426 45 L N 1.430 122.471 121.223 -0.303 0.000 2.046 45 L HA -0.105 4.235 4.340 0.000 0.000 0.208 45 L C 2.247 178.858 176.870 -0.430 0.000 1.077 45 L CA 0.997 55.522 54.840 -0.524 0.000 0.747 45 L CB -0.497 41.023 42.059 -0.898 0.000 0.896 45 L HN 0.181 nan 8.230 nan 0.000 0.432 46 I N -0.485 119.912 120.570 -0.288 0.000 2.179 46 I HA -0.275 3.895 4.170 0.000 0.000 0.242 46 I C 2.423 178.583 176.117 0.070 0.000 1.088 46 I CA 1.361 62.607 61.300 -0.090 0.000 1.357 46 I CB -1.297 36.668 38.000 -0.059 0.000 1.051 46 I HN 0.403 nan 8.210 nan 0.000 0.409 47 E N 0.179 120.414 120.200 0.059 0.000 2.110 47 E HA -0.230 4.120 4.350 0.000 0.000 0.193 47 E C 2.185 178.923 176.600 0.230 0.000 0.988 47 E CA 0.852 57.405 56.400 0.255 0.000 0.804 47 E CB -0.022 29.817 29.700 0.231 0.000 0.745 47 E HN 0.487 nan 8.360 nan 0.000 0.458 48 Q N -0.190 119.644 119.800 0.057 0.000 2.083 48 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 48 Q C 2.039 178.054 176.000 0.026 0.000 0.969 48 Q CA 1.427 57.236 55.803 0.010 0.000 0.838 48 Q CB -0.534 28.148 28.738 -0.093 0.000 0.900 48 Q HN 0.453 nan 8.270 nan 0.000 0.436 49 H N -0.605 118.390 119.070 -0.124 0.000 2.352 49 H HA -0.140 4.416 4.556 0.000 0.000 0.299 49 H C 0.395 175.649 175.328 -0.123 0.000 1.097 49 H CA 1.623 57.566 56.048 -0.175 0.000 1.311 49 H CB -0.030 29.568 29.762 -0.274 0.000 1.377 49 H HN 0.229 nan 8.280 nan 0.000 0.504 50 Y N 0.844 121.295 120.300 0.251 0.000 2.756 50 Y HA 0.105 4.655 4.550 0.000 0.000 0.300 50 Y C 1.594 177.733 175.900 0.398 0.000 1.113 50 Y CA -0.544 57.767 58.100 0.353 0.000 1.291 50 Y CB 0.307 39.004 38.460 0.395 0.000 1.175 50 Y HN 0.313 nan 8.280 nan 0.000 0.534 51 K N -0.201 120.384 120.400 0.308 0.000 2.152 51 K HA -0.226 4.094 4.320 0.000 0.000 0.206 51 K C 0.853 177.478 176.600 0.043 0.000 1.048 51 K CA 1.932 58.303 56.287 0.140 0.000 0.933 51 K CB -0.189 32.343 32.500 0.054 0.000 0.721 51 K HN 0.426 nan 8.250 nan 0.000 0.447 52 E N 0.389 120.641 120.200 0.086 0.000 2.409 52 E HA -0.099 4.251 4.350 0.000 0.000 0.198 52 E C 1.108 177.585 176.600 -0.204 0.000 1.024 52 E CA 0.597 56.954 56.400 -0.073 0.000 0.861 52 E CB -0.007 29.633 29.700 -0.100 0.000 0.788 52 E HN 0.518 nan 8.360 nan 0.000 0.521 53 H N -0.831 118.269 119.070 0.051 0.000 2.549 53 H HA 0.123 4.679 4.556 0.000 0.000 0.279 53 H C 1.943 177.080 175.328 -0.318 0.000 1.018 53 H CA 0.626 56.683 56.048 0.016 0.000 1.175 53 H CB 0.596 30.532 29.762 0.291 0.000 1.485 53 H HN 0.151 nan 8.280 nan 0.000 0.543 54 S N 0.748 116.102 115.700 -0.576 0.000 2.419 54 S HA -0.129 4.341 4.470 0.000 0.000 0.235 54 S C 1.420 175.608 174.600 -0.688 0.000 1.019 54 S CA 1.010 58.435 58.200 -1.290 0.000 0.982 54 S CB 0.095 62.787 63.200 -0.848 0.000 0.789 54 S HN 0.253 nan 8.310 nan 0.000 0.490 55 E N 0.934 120.912 120.200 -0.370 0.000 2.474 55 E HA 0.219 4.569 4.350 0.000 0.000 0.195 55 E C 0.121 176.602 176.600 -0.199 0.000 1.039 55 E CA 0.091 56.354 56.400 -0.229 0.000 0.881 55 E CB -0.108 29.493 29.700 -0.165 0.000 0.970 55 E HN 0.608 nan 8.360 nan 0.000 0.486 56 Q N 0.503 120.141 119.800 -0.269 0.000 2.354 56 Q HA 0.095 4.435 4.340 0.000 0.000 0.244 56 Q C 1.425 177.220 176.000 -0.340 0.000 0.969 56 Q CA 0.074 55.642 55.803 -0.391 0.000 0.885 56 Q CB 1.229 29.460 28.738 -0.846 0.000 1.241 56 Q HN 0.117 nan 8.270 nan 0.000 0.461 57 S N 1.128 116.683 115.700 -0.242 0.000 2.419 57 S HA -0.196 4.274 4.470 0.000 0.000 0.233 57 S C 1.448 176.037 174.600 -0.018 0.000 1.016 57 S CA 1.516 59.673 58.200 -0.073 0.000 0.974 57 S CB -0.453 62.755 63.200 0.014 0.000 0.786 57 S HN 0.678 nan 8.310 nan 0.000 0.492 58 Y N -0.955 119.397 120.300 0.086 0.000 2.490 58 Y HA 0.433 4.983 4.550 0.000 0.000 0.281 58 Y C 1.625 177.570 175.900 0.075 0.000 1.174 58 Y CA -1.186 56.945 58.100 0.052 0.000 1.295 58 Y CB -0.981 37.484 38.460 0.008 0.000 1.062 58 Y HN 0.228 nan 8.280 nan 0.000 0.522 59 F N 1.922 121.776 119.950 -0.160 0.000 2.069 59 F HA -0.254 4.273 4.527 0.000 0.000 0.298 59 F C 2.394 178.215 175.800 0.035 0.000 1.113 59 F CA 2.132 60.100 58.000 -0.054 0.000 1.214 59 F CB -0.315 38.629 39.000 -0.092 0.000 0.978 59 F HN 0.216 nan 8.300 nan 0.000 0.474 60 N N 0.123 118.823 118.700 -0.001 0.000 2.142 60 N HA -0.199 4.541 4.740 0.000 0.000 0.186 60 N C 1.343 176.806 175.510 -0.078 0.000 1.023 60 N CA 1.602 54.596 53.050 -0.094 0.000 0.852 60 N CB -0.243 38.255 38.487 0.018 0.000 0.998 60 N HN 0.309 nan 8.380 nan 0.000 0.424 61 D N 1.063 121.464 120.400 0.002 0.000 2.144 61 D HA -0.147 4.493 4.640 0.000 0.000 0.199 61 D C 1.979 178.300 176.300 0.035 0.000 0.984 61 D CA 0.419 54.436 54.000 0.028 0.000 0.834 61 D CB -0.321 40.510 40.800 0.052 0.000 0.955 61 D HN 0.241 nan 8.370 nan 0.000 0.465 62 L N 0.589 121.819 121.223 0.012 0.000 2.017 62 L HA -0.151 4.189 4.340 0.000 0.000 0.208 62 L C 2.175 179.029 176.870 -0.025 0.000 1.073 62 L CA 1.650 56.489 54.840 -0.003 0.000 0.745 62 L CB -0.671 41.338 42.059 -0.083 0.000 0.894 62 L HN 0.046 nan 8.230 nan 0.000 0.432 63 C N -0.126 119.056 119.300 -0.197 0.000 2.446 63 C HA -0.116 4.344 4.460 0.000 0.000 0.277 63 C C 2.355 177.290 174.990 -0.092 0.000 1.275 63 C CA 0.650 59.554 59.018 -0.189 0.000 1.727 63 C CB -1.147 26.375 27.740 -0.363 0.000 2.010 63 C HN 0.585 nan 8.230 nan 0.000 0.486 64 D N 0.227 120.593 120.400 -0.055 0.000 2.104 64 D HA -0.157 4.483 4.640 0.000 0.000 0.194 64 D C 1.739 178.058 176.300 0.031 0.000 0.994 64 D CA 1.227 55.221 54.000 -0.011 0.000 0.830 64 D CB -0.590 40.219 40.800 0.015 0.000 0.959 64 D HN 0.590 nan 8.370 nan 0.000 0.452 65 F N 0.745 120.662 119.950 -0.055 0.000 2.134 65 F HA -0.192 4.335 4.527 0.000 0.000 0.299 65 F C 2.142 177.925 175.800 -0.029 0.000 1.097 65 F CA 1.106 59.085 58.000 -0.036 0.000 1.264 65 F CB -0.027 38.950 39.000 -0.038 0.000 1.001 65 F HN -0.182 nan 8.300 nan 0.000 0.479 66 M N 0.749 120.166 119.600 -0.305 0.000 2.374 66 M HA -0.045 4.435 4.480 0.000 0.000 0.264 66 M C 1.903 178.014 176.300 -0.316 0.000 1.067 66 M CA 1.204 56.265 55.300 -0.397 0.000 1.103 66 M CB -1.135 31.402 32.600 -0.104 0.000 1.402 66 M HN 0.313 nan 8.290 nan 0.000 0.444 67 V N -2.321 117.461 119.914 -0.221 0.000 3.542 67 V HA 0.145 4.265 4.120 0.000 0.000 0.296 67 V C 1.747 177.745 176.094 -0.160 0.000 1.364 67 V CA 0.743 62.937 62.300 -0.177 0.000 1.118 67 V CB -0.932 30.816 31.823 -0.124 0.000 0.972 67 V HN 0.413 nan 8.190 nan 0.000 0.430 68 S N -0.262 115.325 115.700 -0.189 0.000 2.562 68 S HA 0.526 4.996 4.470 0.000 0.000 0.221 68 S C 0.934 175.466 174.600 -0.113 0.000 0.975 68 S CA 0.595 58.728 58.200 -0.111 0.000 0.918 68 S CB -0.009 63.168 63.200 -0.039 0.000 0.772 68 S HN 1.272 nan 8.310 nan 0.000 0.531 69 G N 0.339 109.028 108.800 -0.185 0.000 2.489 69 G HA2 0.550 4.510 3.960 0.000 0.000 0.305 69 G HA3 0.550 4.510 3.960 0.000 0.000 0.305 69 G C -3.596 171.114 174.900 -0.316 0.000 1.311 69 G CA -1.154 43.834 45.100 -0.186 0.000 0.813 69 G HN 0.088 nan 8.290 nan 0.000 0.480 70 P HA 0.569 nan 4.420 nan 0.000 0.274 70 P C -0.555 176.315 177.300 -0.717 0.000 1.246 70 P CA -0.240 62.373 63.100 -0.811 0.000 0.795 70 P CB 0.996 31.909 31.700 -1.311 0.000 1.006 71 I N 0.931 121.194 120.570 -0.511 0.000 2.730 71 I HA 0.402 4.572 4.170 0.000 0.000 0.298 71 I C -0.389 175.752 176.117 0.040 0.000 1.089 71 I CA -0.813 60.393 61.300 -0.158 0.000 1.041 71 I CB 1.977 39.812 38.000 -0.275 0.000 1.235 71 I HN 0.100 nan 8.210 nan 0.000 0.423 72 I N 4.036 124.758 120.570 0.255 0.000 2.362 72 I HA 0.260 4.430 4.170 0.000 0.000 0.289 72 I C -0.113 176.054 176.117 0.083 0.000 0.994 72 I CA -0.331 61.140 61.300 0.285 0.000 1.158 72 I CB 1.867 40.093 38.000 0.376 0.000 1.315 72 I HN 0.532 nan 8.210 nan 0.000 0.451 73 S N 7.356 123.124 115.700 0.113 0.000 2.462 73 S HA 0.783 5.253 4.470 0.000 0.000 0.294 73 S C -0.635 174.116 174.600 0.251 0.000 1.144 73 S CA -0.643 57.535 58.200 -0.037 0.000 1.088 73 S CB 1.171 64.237 63.200 -0.224 0.000 1.009 73 S HN 0.456 nan 8.310 nan 0.000 0.484 74 I N 2.363 123.011 120.570 0.131 0.000 2.582 74 I HA 0.381 4.551 4.170 0.000 0.000 0.292 74 I C -1.013 175.028 176.117 -0.128 0.000 1.066 74 I CA -1.231 60.044 61.300 -0.042 0.000 1.053 74 I CB 2.353 40.173 38.000 -0.300 0.000 1.241 74 I HN 0.382 nan 8.210 nan 0.000 0.421 75 V N 6.152 125.886 119.914 -0.301 0.000 2.370 75 V HA 0.333 4.453 4.120 0.000 0.000 0.279 75 V C -0.730 175.188 176.094 -0.293 0.000 1.029 75 V CA -0.420 61.725 62.300 -0.258 0.000 0.870 75 V CB 0.751 32.360 31.823 -0.356 0.000 0.984 75 V HN 0.435 nan 8.190 nan 0.000 0.451 76 Y N 2.805 123.076 120.300 -0.049 0.000 2.420 76 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 76 Y C 0.391 176.286 175.900 -0.007 0.000 1.094 76 Y CA -0.440 57.642 58.100 -0.029 0.000 1.126 76 Y CB 1.772 40.174 38.460 -0.096 0.000 1.217 76 Y HN 0.609 nan 8.280 nan 0.000 0.462 77 E N 1.261 121.617 120.200 0.259 0.000 2.266 77 E HA 0.734 5.084 4.350 0.000 0.000 0.268 77 E C -0.871 175.930 176.600 0.335 0.000 0.879 77 E CA -0.712 55.810 56.400 0.204 0.000 0.762 77 E CB 1.930 31.702 29.700 0.120 0.000 1.199 77 E HN 0.867 nan 8.360 nan 0.000 0.422 78 G N 1.282 110.263 108.800 0.302 0.000 2.338 78 G HA2 0.131 4.091 3.960 0.000 0.000 0.295 78 G HA3 0.131 4.091 3.960 0.000 0.000 0.295 78 G C -1.073 173.973 174.900 0.244 0.000 1.461 78 G CA -0.818 44.477 45.100 0.325 0.000 0.817 78 G HN 0.386 nan 8.290 nan 0.000 0.556 79 T N 1.877 116.522 114.554 0.152 0.000 2.853 79 T HA 0.326 4.676 4.350 0.000 0.000 0.298 79 T C 0.303 175.099 174.700 0.159 0.000 0.978 79 T CA 1.102 63.269 62.100 0.112 0.000 1.152 79 T CB 0.341 69.240 68.868 0.053 0.000 0.914 79 T HN 0.633 nan 8.240 nan 0.000 0.539 80 D N 1.374 121.844 120.400 0.116 0.000 2.751 80 D HA -0.240 4.400 4.640 0.000 0.000 0.233 80 D C 1.264 177.638 176.300 0.123 0.000 1.149 80 D CA 0.773 54.833 54.000 0.100 0.000 0.682 80 D CB -0.958 39.891 40.800 0.082 0.000 1.068 80 D HN 0.736 nan 8.370 nan 0.000 0.429 81 A N -0.203 122.698 122.820 0.134 0.000 1.978 81 A HA -0.167 4.154 4.320 0.000 0.000 0.220 81 A C 2.372 179.861 177.584 -0.159 0.000 1.170 81 A CA 1.295 53.314 52.037 -0.029 0.000 0.636 81 A CB -0.244 18.714 19.000 -0.070 0.000 0.810 81 A HN 0.482 nan 8.150 nan 0.000 0.448 82 I N 0.446 120.982 120.570 -0.056 0.000 2.113 82 I HA -0.270 3.900 4.170 0.000 0.000 0.238 82 I C 2.961 179.042 176.117 -0.060 0.000 1.070 82 I CA 1.792 63.057 61.300 -0.058 0.000 1.332 82 I CB -0.417 37.576 38.000 -0.012 0.000 1.044 82 I HN 0.511 nan 8.210 nan 0.000 0.402 83 S N 0.722 116.410 115.700 -0.021 0.000 2.402 83 S HA -0.150 4.320 4.470 0.000 0.000 0.229 83 S C 1.942 176.533 174.600 -0.015 0.000 1.021 83 S CA 0.818 59.011 58.200 -0.012 0.000 0.974 83 S CB -0.365 62.841 63.200 0.010 0.000 0.800 83 S HN 0.368 nan 8.310 nan 0.000 0.484 84 K N 0.936 121.337 120.400 0.001 0.000 2.057 84 K HA 0.174 4.494 4.320 0.000 0.000 0.206 84 K C 2.038 178.611 176.600 -0.044 0.000 1.050 84 K CA 1.512 57.825 56.287 0.043 0.000 0.935 84 K CB -0.353 32.285 32.500 0.231 0.000 0.715 84 K HN 0.398 nan 8.250 nan 0.000 0.439 85 I N 0.815 121.265 120.570 -0.201 0.000 2.546 85 I HA -0.195 3.975 4.170 0.000 0.000 0.255 85 I C 2.270 178.302 176.117 -0.142 0.000 1.163 85 I CA 0.638 61.784 61.300 -0.257 0.000 1.457 85 I CB -0.082 37.654 38.000 -0.438 0.000 1.092 85 I HN 0.113 nan 8.210 nan 0.000 0.434 86 R N 0.966 121.402 120.500 -0.107 0.000 2.081 86 R HA -0.111 4.229 4.340 0.000 0.000 0.235 86 R C 2.292 178.564 176.300 -0.046 0.000 1.131 86 R CA 1.272 57.329 56.100 -0.073 0.000 0.960 86 R CB -0.545 29.723 30.300 -0.053 0.000 0.856 86 R HN 0.420 nan 8.270 nan 0.000 0.436 87 R N 0.355 120.836 120.500 -0.032 0.000 2.092 87 R HA 0.012 4.352 4.340 0.000 0.000 0.231 87 R C 2.444 178.735 176.300 -0.016 0.000 1.119 87 R CA 0.871 56.962 56.100 -0.014 0.000 0.970 87 R CB -0.307 29.994 30.300 0.001 0.000 0.864 87 R HN 0.176 nan 8.270 nan 0.000 0.440 88 L N 0.683 121.893 121.223 -0.023 0.000 2.093 88 L HA -0.197 4.143 4.340 0.000 0.000 0.208 88 L C 2.817 179.669 176.870 -0.031 0.000 1.085 88 L CA 1.277 56.104 54.840 -0.022 0.000 0.755 88 L CB -0.507 41.535 42.059 -0.028 0.000 0.904 88 L HN 0.318 nan 8.230 nan 0.000 0.435 89 Q N 0.515 120.288 119.800 -0.044 0.000 2.020 89 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 89 Q C 0.820 176.806 176.000 -0.023 0.000 0.982 89 Q CA 1.143 56.923 55.803 -0.038 0.000 0.838 89 Q CB 0.135 28.841 28.738 -0.052 0.000 0.899 89 Q HN 0.438 nan 8.270 nan 0.000 0.423 90 G N 1.021 109.808 108.800 -0.021 0.000 2.699 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 90 G C -0.992 173.901 174.900 -0.012 0.000 1.301 90 G CA -0.219 44.873 45.100 -0.014 0.000 0.816 90 G HN 0.504 nan 8.290 nan 0.000 0.595 91 N N -0.279 118.415 118.700 -0.009 0.000 2.441 91 N HA 0.120 4.860 4.740 0.000 0.000 0.251 91 N C 1.981 177.484 175.510 -0.011 0.000 1.242 91 N CA 0.739 53.784 53.050 -0.007 0.000 0.898 91 N CB 0.518 39.001 38.487 -0.006 0.000 1.100 91 N HN 0.632 nan 8.380 nan 0.000 0.443 92 T N 0.770 115.318 114.554 -0.010 0.000 2.759 92 T HA -0.153 4.197 4.350 0.000 0.000 0.269 92 T C 0.943 175.619 174.700 -0.040 0.000 1.042 92 T CA 0.829 62.914 62.100 -0.024 0.000 1.140 92 T CB -0.214 68.638 68.868 -0.027 0.000 0.864 92 T HN 0.486 nan 8.240 nan 0.000 0.455 93 N N 1.937 120.618 118.700 -0.032 0.000 2.422 93 N HA 0.131 4.871 4.740 0.000 0.000 0.264 93 N C -2.269 173.223 175.510 -0.031 0.000 1.063 93 N CA -2.106 50.922 53.050 -0.036 0.000 0.959 93 N CB 1.825 40.297 38.487 -0.025 0.000 1.087 93 N HN -0.041 nan 8.380 nan 0.000 0.483 94 P HA -0.014 nan 4.420 nan 0.000 0.228 94 P C 1.066 178.353 177.300 -0.023 0.000 1.151 94 P CA 0.871 63.953 63.100 -0.030 0.000 0.770 94 P CB 0.313 31.991 31.700 -0.037 0.000 0.786 95 L N -2.210 119.001 121.223 -0.021 0.000 2.554 95 L HA 0.122 4.462 4.340 0.000 0.000 0.226 95 L C 1.920 178.783 176.870 -0.012 0.000 1.137 95 L CA 0.743 55.574 54.840 -0.015 0.000 0.863 95 L CB -0.414 41.637 42.059 -0.014 0.000 0.985 95 L HN -0.007 nan 8.230 nan 0.000 0.451 96 A N -1.075 121.737 122.820 -0.012 0.000 2.048 96 A HA 0.133 4.453 4.320 0.000 0.000 0.197 96 A C 1.132 178.710 177.584 -0.009 0.000 1.486 96 A CA 0.172 52.204 52.037 -0.009 0.000 1.029 96 A CB 0.099 19.095 19.000 -0.007 0.000 1.101 96 A HN 0.273 nan 8.150 nan 0.000 0.470 97 S N 0.997 116.690 115.700 -0.012 0.000 2.546 97 S HA 0.503 4.973 4.470 0.000 0.000 0.290 97 S C 0.330 174.925 174.600 -0.009 0.000 1.290 97 S CA -0.009 58.184 58.200 -0.011 0.000 1.069 97 S CB 0.720 63.913 63.200 -0.013 0.000 0.846 97 S HN 1.188 nan 8.310 nan 0.000 0.495 98 A N 4.329 127.145 122.820 -0.008 0.000 2.363 98 A HA 0.620 4.940 4.320 0.000 0.000 0.270 98 A C -2.365 175.216 177.584 -0.006 0.000 1.121 98 A CA -2.037 49.996 52.037 -0.006 0.000 0.800 98 A CB -0.412 18.585 19.000 -0.005 0.000 1.052 98 A HN 0.678 nan 8.150 nan 0.000 0.493 99 P HA 0.230 nan 4.420 nan 0.000 0.264 99 P C 1.106 178.403 177.300 -0.005 0.000 1.183 99 P CA 1.947 65.044 63.100 -0.006 0.000 0.763 99 P CB 0.669 32.366 31.700 -0.005 0.000 0.807 100 G N 1.370 110.167 108.800 -0.005 0.000 2.284 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 100 G C 0.388 175.285 174.900 -0.005 0.000 1.009 100 G CA 0.227 45.324 45.100 -0.005 0.000 0.625 100 G HN 0.813 nan 8.290 nan 0.000 0.501 101 T N -0.608 113.943 114.554 -0.007 0.000 2.847 101 T HA 0.706 5.056 4.350 0.000 0.000 0.279 101 T C 1.749 176.443 174.700 -0.010 0.000 0.984 101 T CA -0.038 62.057 62.100 -0.009 0.000 0.988 101 T CB 1.565 70.427 68.868 -0.010 0.000 1.040 101 T HN 0.250 nan 8.240 nan 0.000 0.528 102 I N 0.502 121.065 120.570 -0.012 0.000 2.127 102 I HA -0.152 4.018 4.170 0.000 0.000 0.241 102 I C 3.117 179.230 176.117 -0.007 0.000 1.075 102 I CA 1.431 62.725 61.300 -0.010 0.000 1.334 102 I CB -0.324 37.669 38.000 -0.012 0.000 1.040 102 I HN 0.663 nan 8.210 nan 0.000 0.405 103 R N 0.479 120.974 120.500 -0.008 0.000 2.092 103 R HA -0.068 4.272 4.340 0.000 0.000 0.231 103 R C 2.423 178.716 176.300 -0.011 0.000 1.119 103 R CA 1.272 57.367 56.100 -0.008 0.000 0.970 103 R CB -0.688 29.606 30.300 -0.010 0.000 0.864 103 R HN 0.461 nan 8.270 nan 0.000 0.440 104 G N 0.946 109.739 108.800 -0.010 0.000 2.422 104 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 104 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 104 G C 0.829 175.724 174.900 -0.009 0.000 1.146 104 G CA 1.033 46.127 45.100 -0.010 0.000 0.769 104 G HN 0.217 nan 8.290 nan 0.000 0.547 105 D N -0.294 120.101 120.400 -0.008 0.000 2.240 105 D HA 0.104 4.744 4.640 0.000 0.000 0.206 105 D C 2.382 178.678 176.300 -0.007 0.000 0.963 105 D CA 0.495 54.491 54.000 -0.007 0.000 0.863 105 D CB 0.286 41.083 40.800 -0.006 0.000 0.973 105 D HN 0.367 nan 8.370 nan 0.000 0.501 106 L N -0.686 120.533 121.223 -0.006 0.000 2.803 106 L HA 0.387 4.727 4.340 0.000 0.000 0.246 106 L C 0.694 177.561 176.870 -0.005 0.000 1.100 106 L CA -0.137 54.700 54.840 -0.004 0.000 0.919 106 L CB 0.542 42.600 42.059 -0.002 0.000 1.285 106 L HN -0.193 nan 8.230 nan 0.000 0.522 107 A N 0.252 123.067 122.820 -0.009 0.000 2.305 107 A HA 0.517 4.837 4.320 0.000 0.000 0.322 107 A C 0.011 177.581 177.584 -0.024 0.000 1.187 107 A CA -0.173 51.855 52.037 -0.015 0.000 0.825 107 A CB 0.709 19.700 19.000 -0.015 0.000 1.164 107 A HN 0.135 nan 8.150 nan 0.000 0.498 108 N N 0.182 118.862 118.700 -0.033 0.000 2.241 108 N HA 0.183 4.924 4.740 0.000 0.000 0.238 108 N C -1.304 174.175 175.510 -0.053 0.000 1.244 108 N CA 0.034 53.062 53.050 -0.036 0.000 0.880 108 N CB 0.448 38.918 38.487 -0.028 0.000 1.179 108 N HN 0.789 nan 8.380 nan 0.000 0.513 109 D N -1.226 119.131 120.400 -0.072 0.000 2.753 109 D HA 0.220 4.860 4.640 0.000 0.000 0.224 109 D C 0.520 176.749 176.300 -0.119 0.000 1.213 109 D CA -0.607 53.332 54.000 -0.101 0.000 0.833 109 D CB 1.415 42.134 40.800 -0.135 0.000 1.607 109 D HN -0.075 nan 8.370 nan 0.000 0.463 110 I N 2.091 122.583 120.570 -0.130 0.000 2.493 110 I HA 0.157 4.327 4.170 0.000 0.000 0.254 110 I C 1.572 177.566 176.117 -0.206 0.000 1.160 110 I CA 1.705 62.917 61.300 -0.148 0.000 1.445 110 I CB 0.097 38.008 38.000 -0.148 0.000 1.086 110 I HN 0.539 nan 8.210 nan 0.000 0.433 111 G N -0.662 107.984 108.800 -0.256 0.000 2.497 111 G HA2 -0.002 3.958 3.960 0.000 0.000 0.210 111 G HA3 -0.002 3.958 3.960 0.000 0.000 0.210 111 G C 0.523 175.149 174.900 -0.456 0.000 1.177 111 G CA -0.247 44.644 45.100 -0.348 0.000 0.822 111 G HN 0.399 nan 8.290 nan 0.000 0.550 112 E N 1.781 121.673 120.200 -0.514 0.000 1.802 112 E HA 0.123 4.473 4.350 0.000 0.000 0.265 112 E C -0.220 176.282 176.600 -0.163 0.000 1.168 112 E CA -0.217 55.876 56.400 -0.511 0.000 1.033 112 E CB 0.158 29.596 29.700 -0.437 0.000 1.095 112 E HN 0.566 nan 8.360 nan 0.000 0.436 113 N N 3.188 121.857 118.700 -0.052 0.000 2.299 113 N HA 0.099 4.839 4.740 0.000 0.000 0.246 113 N C 0.605 176.155 175.510 0.067 0.000 1.254 113 N CA -0.312 52.738 53.050 -0.001 0.000 0.879 113 N CB 0.130 38.603 38.487 -0.023 0.000 1.214 113 N HN 0.421 nan 8.380 nan 0.000 0.510 114 L N -1.732 119.568 121.223 0.127 0.000 4.081 114 L HA -0.279 4.061 4.340 0.000 0.000 0.374 114 L C -0.002 176.938 176.870 0.117 0.000 0.713 114 L CA 1.774 56.688 54.840 0.123 0.000 2.809 114 L CB -1.064 41.032 42.059 0.062 0.000 0.820 114 L HN 0.487 nan 8.230 nan 0.000 0.697 115 I N -1.276 119.362 120.570 0.112 0.000 2.644 115 I HA 0.421 4.591 4.170 0.000 0.000 0.291 115 I C -0.532 175.667 176.117 0.136 0.000 1.180 115 I CA -0.677 60.683 61.300 0.099 0.000 1.040 115 I CB 1.827 39.855 38.000 0.047 0.000 1.255 115 I HN 0.139 nan 8.210 nan 0.000 0.422 116 H N 6.478 125.586 119.070 0.064 0.000 2.463 116 H HA 0.865 5.421 4.556 0.000 0.000 0.332 116 H C -1.143 174.223 175.328 0.063 0.000 1.127 116 H CA -0.080 56.026 56.048 0.097 0.000 1.238 116 H CB 1.761 31.588 29.762 0.108 0.000 1.478 116 H HN 0.736 nan 8.280 nan 0.000 0.499 117 A N 3.317 125.715 122.820 -0.705 0.000 2.455 117 A HA 0.457 4.778 4.320 0.000 0.000 0.300 117 A C -0.607 176.659 177.584 -0.530 0.000 1.040 117 A CA -0.788 50.993 52.037 -0.428 0.000 0.697 117 A CB 1.210 20.087 19.000 -0.204 0.000 1.265 117 A HN 0.765 nan 8.150 nan 0.000 0.407 118 S N 1.079 116.682 115.700 -0.162 0.000 2.563 118 S HA 0.155 4.625 4.470 0.000 0.000 0.284 118 S C 0.705 175.283 174.600 -0.036 0.000 1.331 118 S CA 0.717 58.921 58.200 0.007 0.000 1.047 118 S CB 0.526 63.784 63.200 0.098 0.000 0.859 118 S HN 0.828 nan 8.310 nan 0.000 0.514 119 D N -0.600 119.807 120.400 0.012 0.000 2.379 119 D HA 0.106 4.746 4.640 0.000 0.000 0.208 119 D C 0.401 176.712 176.300 0.019 0.000 1.065 119 D CA -0.026 53.979 54.000 0.009 0.000 0.848 119 D CB 0.040 40.860 40.800 0.033 0.000 0.949 119 D HN 0.424 nan 8.370 nan 0.000 0.509 120 S N -1.681 114.037 115.700 0.030 0.000 2.615 120 S HA 0.302 4.772 4.470 0.000 0.000 0.269 120 S C 0.457 175.077 174.600 0.035 0.000 1.161 120 S CA -0.847 57.370 58.200 0.029 0.000 0.817 120 S CB 1.583 64.802 63.200 0.031 0.000 1.131 120 S HN -0.129 nan 8.310 nan 0.000 0.467 121 E N 0.563 120.782 120.200 0.031 0.000 2.085 121 E HA -0.181 4.169 4.350 0.000 0.000 0.194 121 E C 0.720 177.344 176.600 0.040 0.000 0.994 121 E CA 1.801 58.222 56.400 0.035 0.000 0.801 121 E CB -0.235 29.483 29.700 0.030 0.000 0.743 121 E HN 0.640 nan 8.360 nan 0.000 0.453 122 D N 0.054 120.476 120.400 0.036 0.000 2.097 122 D HA -0.141 4.499 4.640 0.000 0.000 0.195 122 D C 2.224 178.551 176.300 0.046 0.000 0.989 122 D CA 1.780 55.801 54.000 0.036 0.000 0.827 122 D CB -0.318 40.499 40.800 0.029 0.000 0.966 122 D HN 0.127 nan 8.370 nan 0.000 0.456 123 S N 0.230 115.961 115.700 0.051 0.000 2.406 123 S HA -0.003 4.467 4.470 0.000 0.000 0.228 123 S C 2.130 176.783 174.600 0.089 0.000 1.020 123 S CA 0.927 59.164 58.200 0.063 0.000 0.965 123 S CB -0.334 62.908 63.200 0.070 0.000 0.798 123 S HN 0.253 nan 8.310 nan 0.000 0.488 124 A N 1.896 124.769 122.820 0.087 0.000 1.877 124 A HA 0.028 4.348 4.320 0.000 0.000 0.216 124 A C 2.421 180.072 177.584 0.112 0.000 1.186 124 A CA 1.749 53.849 52.037 0.106 0.000 0.620 124 A CB -1.255 17.791 19.000 0.077 0.000 0.822 124 A HN 0.426 nan 8.150 nan 0.000 0.443 125 V N 0.501 120.466 119.914 0.085 0.000 2.287 125 V HA -0.275 3.845 4.120 0.000 0.000 0.248 125 V C 2.403 178.554 176.094 0.095 0.000 1.053 125 V CA 2.532 64.882 62.300 0.082 0.000 1.027 125 V CB -0.826 31.033 31.823 0.059 0.000 0.646 125 V HN 0.633 nan 8.190 nan 0.000 0.447 126 D N -0.067 120.382 120.400 0.082 0.000 2.097 126 D HA -0.178 4.462 4.640 0.000 0.000 0.195 126 D C 2.238 178.606 176.300 0.113 0.000 0.989 126 D CA 1.647 55.692 54.000 0.074 0.000 0.827 126 D CB -0.080 40.748 40.800 0.046 0.000 0.966 126 D HN 0.570 nan 8.370 nan 0.000 0.456 127 E N -0.428 119.868 120.200 0.160 0.000 2.106 127 E HA -0.078 4.272 4.350 0.000 0.000 0.192 127 E C 2.379 179.230 176.600 0.419 0.000 0.984 127 E CA 0.426 57.002 56.400 0.294 0.000 0.806 127 E CB 0.033 29.922 29.700 0.316 0.000 0.750 127 E HN 0.388 nan 8.360 nan 0.000 0.458 128 I N 1.315 122.081 120.570 0.326 0.000 2.286 128 I HA -0.271 3.899 4.170 0.000 0.000 0.248 128 I C 2.621 178.959 176.117 0.368 0.000 1.115 128 I CA 1.272 62.804 61.300 0.387 0.000 1.392 128 I CB -0.366 37.772 38.000 0.230 0.000 1.065 128 I HN 0.138 nan 8.210 nan 0.000 0.418 129 S N 0.956 116.791 115.700 0.224 0.000 2.423 129 S HA -0.084 4.386 4.470 0.000 0.000 0.231 129 S C 1.955 176.615 174.600 0.101 0.000 1.014 129 S CA 0.741 59.034 58.200 0.155 0.000 0.965 129 S CB -0.634 62.622 63.200 0.093 0.000 0.785 129 S HN 0.419 nan 8.310 nan 0.000 0.495 130 I N -0.663 119.946 120.570 0.065 0.000 2.233 130 I HA -0.052 4.118 4.170 0.000 0.000 0.243 130 I C 2.141 178.087 176.117 -0.285 0.000 1.093 130 I CA 1.282 62.488 61.300 -0.157 0.000 1.380 130 I CB -0.261 37.579 38.000 -0.266 0.000 1.067 130 I HN 0.355 nan 8.210 nan 0.000 0.413 131 W N -0.533 120.757 121.300 -0.018 0.000 2.737 131 W HA 0.091 4.751 4.660 0.000 0.000 0.262 131 W C 0.437 176.699 176.519 -0.429 0.000 1.282 131 W CA -0.015 57.207 57.345 -0.206 0.000 1.386 131 W CB 0.186 29.502 29.460 -0.240 0.000 1.099 131 W HN -0.116 nan 8.180 nan 0.000 0.621 132 F N 0.745 120.871 119.950 0.292 0.000 2.593 132 F HA 0.288 4.815 4.527 -0.000 0.000 0.336 132 F C -1.599 174.273 175.800 0.120 0.000 1.491 132 F CA -2.126 55.994 58.000 0.199 0.000 1.114 132 F CB 0.463 39.568 39.000 0.175 0.000 1.468 132 F HN -0.276 nan 8.300 nan 0.000 0.579 133 P HA -0.135 nan 4.420 nan 0.000 0.220 133 P C 0.193 177.560 177.300 0.112 0.000 1.148 133 P CA 1.045 64.214 63.100 0.114 0.000 0.803 133 P CB 0.303 32.035 31.700 0.054 0.000 0.782 134 E N 0.000 120.278 120.200 0.129 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.462 56.400 0.103 0.000 0.976 134 E CB 0.000 29.766 29.700 0.111 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440