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 3em1_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 0.000 176.904 176.870 0.057 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.092 42.059 0.054 0.000 0.961 2 Q N 1.285 121.127 119.800 0.071 0.000 2.451 2 Q HA 0.662 5.002 4.340 0.000 0.000 0.281 2 Q C -1.382 174.652 176.000 0.057 0.000 1.099 2 Q CA -1.085 54.751 55.803 0.055 0.000 0.806 2 Q CB 3.593 32.359 28.738 0.047 0.000 1.419 2 Q HN 0.440 nan 8.270 nan 0.000 0.427 3 R N 0.305 120.830 120.500 0.041 0.000 2.562 3 R HA 0.608 4.948 4.340 0.000 0.000 0.298 3 R C -0.822 175.497 176.300 0.033 0.000 0.961 3 R CA -0.444 55.678 56.100 0.035 0.000 0.881 3 R CB 2.236 32.548 30.300 0.019 0.000 1.159 3 R HN 0.449 nan 8.270 nan 0.000 0.450 4 T N 2.090 116.663 114.554 0.032 0.000 2.916 4 T HA 0.370 4.720 4.350 0.000 0.000 0.292 4 T C -1.411 173.337 174.700 0.079 0.000 1.055 4 T CA -0.692 61.433 62.100 0.040 0.000 1.009 4 T CB 1.224 70.083 68.868 -0.015 0.000 1.118 4 T HN 0.220 nan 8.240 nan 0.000 0.497 5 L N 5.057 126.352 121.223 0.119 0.000 2.272 5 L HA 0.692 5.032 4.340 0.000 0.000 0.289 5 L C -1.165 175.806 176.870 0.169 0.000 1.032 5 L CA -0.447 54.488 54.840 0.158 0.000 0.810 5 L CB 0.982 43.181 42.059 0.235 0.000 1.205 5 L HN 0.456 nan 8.230 nan 0.000 0.422 6 V N 6.426 126.419 119.914 0.131 0.000 2.513 6 V HA 0.479 4.599 4.120 0.000 0.000 0.299 6 V C 0.093 176.187 176.094 0.000 0.000 1.035 6 V CA -0.639 61.738 62.300 0.128 0.000 0.889 6 V CB 2.158 34.127 31.823 0.243 0.000 0.988 6 V HN 0.613 nan 8.190 nan 0.000 0.440 7 L N 5.262 126.475 121.223 -0.017 0.000 2.322 7 L HA 0.570 4.910 4.340 0.000 0.000 0.281 7 L C -0.684 176.176 176.870 -0.017 0.000 1.014 7 L CA -0.707 54.027 54.840 -0.178 0.000 0.815 7 L CB 1.807 43.620 42.059 -0.410 0.000 1.247 7 L HN 0.371 nan 8.230 nan 0.000 0.421 8 I N 3.300 123.881 120.570 0.017 0.000 2.312 8 I HA 0.253 4.423 4.170 0.000 0.000 0.291 8 I C 0.449 176.648 176.117 0.137 0.000 1.031 8 I CA -0.232 61.115 61.300 0.078 0.000 1.293 8 I CB 0.785 38.830 38.000 0.076 0.000 1.403 8 I HN 0.616 nan 8.210 nan 0.000 0.484 9 K N 7.490 127.964 120.400 0.124 0.000 2.098 9 K HA 0.296 4.616 4.320 0.000 0.000 0.244 9 K C -1.510 175.193 176.600 0.173 0.000 1.014 9 K CA -1.346 54.999 56.287 0.096 0.000 0.917 9 K CB 0.492 33.095 32.500 0.171 0.000 1.072 9 K HN 0.174 nan 8.250 nan 0.000 0.477 10 P HA -0.185 nan 4.420 nan 0.000 0.220 10 P C 0.341 177.773 177.300 0.221 0.000 1.148 10 P CA 1.252 64.364 63.100 0.020 0.000 0.803 10 P CB 0.091 31.579 31.700 -0.353 0.000 0.782 11 D N -0.341 120.247 120.400 0.312 0.000 2.219 11 D HA -0.104 4.536 4.640 0.000 0.000 0.205 11 D C 1.757 178.175 176.300 0.196 0.000 0.970 11 D CA 1.212 55.400 54.000 0.314 0.000 0.851 11 D CB -1.062 39.953 40.800 0.358 0.000 0.943 11 D HN 0.093 nan 8.370 nan 0.000 0.488 12 A N 0.249 123.166 122.820 0.162 0.000 1.933 12 A HA -0.075 4.245 4.320 0.000 0.000 0.218 12 A C 2.031 179.575 177.584 -0.066 0.000 1.175 12 A CA 0.951 52.991 52.037 0.005 0.000 0.628 12 A CB -1.026 17.915 19.000 -0.097 0.000 0.814 12 A HN 0.195 nan 8.150 nan 0.000 0.444 13 F N -0.328 119.664 119.950 0.069 0.000 2.113 13 F HA -0.068 4.459 4.527 0.000 0.000 0.297 13 F C 2.363 178.201 175.800 0.064 0.000 1.103 13 F CA 1.537 59.580 58.000 0.072 0.000 1.248 13 F CB -0.469 38.580 39.000 0.082 0.000 0.999 13 F HN 0.265 nan 8.300 nan 0.000 0.475 14 E N 0.856 121.209 120.200 0.254 0.000 2.118 14 E HA -0.192 4.158 4.350 0.000 0.000 0.195 14 E C 1.709 178.374 176.600 0.108 0.000 0.992 14 E CA 1.495 57.992 56.400 0.162 0.000 0.804 14 E CB -0.125 29.665 29.700 0.149 0.000 0.741 14 E HN 0.271 nan 8.360 nan 0.000 0.458 15 R N -0.646 119.907 120.500 0.089 0.000 2.359 15 R HA 0.251 4.591 4.340 0.000 0.000 0.231 15 R C -0.099 176.216 176.300 0.026 0.000 0.913 15 R CA 0.612 56.743 56.100 0.051 0.000 1.075 15 R CB 0.347 30.674 30.300 0.045 0.000 1.087 15 R HN -0.050 nan 8.270 nan 0.000 0.515 16 S N 0.693 116.405 115.700 0.020 0.000 3.682 16 S HA -0.128 4.342 4.470 0.000 0.000 0.354 16 S C 0.388 174.964 174.600 -0.040 0.000 1.034 16 S CA 0.452 58.646 58.200 -0.010 0.000 1.084 16 S CB -1.292 61.915 63.200 0.011 0.000 0.903 16 S HN 0.406 nan 8.310 nan 0.000 0.470 17 L N -0.591 120.590 121.223 -0.070 0.000 2.857 17 L HA 0.184 4.524 4.340 0.000 0.000 0.249 17 L C 1.836 178.638 176.870 -0.115 0.000 1.172 17 L CA -0.089 54.710 54.840 -0.068 0.000 0.980 17 L CB 0.254 42.291 42.059 -0.037 0.000 1.299 17 L HN 0.313 nan 8.230 nan 0.000 0.535 18 V N 0.699 120.489 119.914 -0.207 0.000 2.255 18 V HA -0.318 3.802 4.120 0.000 0.000 0.247 18 V C 2.718 178.742 176.094 -0.117 0.000 1.051 18 V CA 2.283 64.425 62.300 -0.263 0.000 1.018 18 V CB -0.634 30.916 31.823 -0.455 0.000 0.641 18 V HN 0.560 nan 8.190 nan 0.000 0.445 19 A N -0.174 122.596 122.820 -0.082 0.000 1.969 19 A HA -0.218 4.102 4.320 0.000 0.000 0.218 19 A C 2.172 179.744 177.584 -0.020 0.000 1.169 19 A CA 1.850 53.867 52.037 -0.033 0.000 0.635 19 A CB -0.480 18.506 19.000 -0.024 0.000 0.810 19 A HN 0.593 nan 8.150 nan 0.000 0.445 20 E N 0.518 120.700 120.200 -0.029 0.000 2.077 20 E HA -0.159 4.191 4.350 0.000 0.000 0.193 20 E C 1.630 178.222 176.600 -0.013 0.000 0.989 20 E CA 1.682 58.072 56.400 -0.018 0.000 0.800 20 E CB -0.396 29.292 29.700 -0.020 0.000 0.746 20 E HN 0.642 nan 8.360 nan 0.000 0.452 21 I N -0.184 120.375 120.570 -0.019 0.000 2.193 21 I HA -0.243 3.927 4.170 0.000 0.000 0.240 21 I C 2.571 178.694 176.117 0.010 0.000 1.084 21 I CA 1.197 62.492 61.300 -0.008 0.000 1.365 21 I CB -0.294 37.699 38.000 -0.012 0.000 1.064 21 I HN 0.171 nan 8.210 nan 0.000 0.410 22 M N 0.394 120.012 119.600 0.031 0.000 2.149 22 M HA -0.159 4.322 4.480 0.000 0.000 0.261 22 M C 2.365 178.702 176.300 0.062 0.000 1.064 22 M CA 2.046 57.398 55.300 0.086 0.000 1.102 22 M CB -0.919 31.740 32.600 0.100 0.000 1.369 22 M HN 0.415 nan 8.290 nan 0.000 0.408 23 G N 0.097 108.917 108.800 0.032 0.000 2.422 23 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 23 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 23 G C 1.632 176.540 174.900 0.013 0.000 1.146 23 G CA 0.614 45.728 45.100 0.023 0.000 0.769 23 G HN 0.395 nan 8.290 nan 0.000 0.547 24 R N -0.259 120.243 120.500 0.002 0.000 2.096 24 R HA 0.080 4.420 4.340 0.000 0.000 0.235 24 R C 2.519 178.816 176.300 -0.006 0.000 1.127 24 R CA 1.018 57.115 56.100 -0.005 0.000 0.968 24 R CB -0.289 30.005 30.300 -0.010 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.440 25 I N 0.159 120.708 120.570 -0.034 0.000 2.286 25 I HA -0.198 3.973 4.170 0.000 0.000 0.245 25 I C 2.476 178.600 176.117 0.011 0.000 1.104 25 I CA 1.067 62.320 61.300 -0.079 0.000 1.397 25 I CB -0.256 37.510 38.000 -0.389 0.000 1.072 25 I HN 0.235 nan 8.210 nan 0.000 0.417 26 E N 1.679 121.899 120.200 0.034 0.000 2.110 26 E HA -0.242 4.108 4.350 0.000 0.000 0.193 26 E C 2.015 178.627 176.600 0.021 0.000 0.988 26 E CA 1.253 57.693 56.400 0.066 0.000 0.804 26 E CB 0.132 29.878 29.700 0.077 0.000 0.745 26 E HN 0.376 nan 8.360 nan 0.000 0.458 27 K N 0.159 120.563 120.400 0.006 0.000 2.283 27 K HA -0.128 4.192 4.320 0.000 0.000 0.202 27 K C 1.866 178.440 176.600 -0.044 0.000 1.048 27 K CA 0.893 57.171 56.287 -0.015 0.000 0.948 27 K CB 0.063 32.557 32.500 -0.010 0.000 0.742 27 K HN -0.122 nan 8.250 nan 0.000 0.458 28 K N 0.756 121.128 120.400 -0.047 0.000 2.444 28 K HA -0.023 4.298 4.320 0.000 0.000 0.193 28 K C -0.044 176.359 176.600 -0.328 0.000 1.024 28 K CA 0.382 56.592 56.287 -0.128 0.000 1.077 28 K CB 0.125 32.620 32.500 -0.009 0.000 0.833 28 K HN -0.013 nan 8.250 nan 0.000 0.517 29 N N -1.109 117.458 118.700 -0.223 0.000 2.937 29 N HA -0.180 4.560 4.740 0.000 0.000 0.248 29 N C -1.334 173.988 175.510 -0.314 0.000 1.069 29 N CA 0.515 53.422 53.050 -0.238 0.000 0.822 29 N CB -1.828 36.514 38.487 -0.242 0.000 1.122 29 N HN 0.188 nan 8.380 nan 0.000 0.554 30 F N 0.871 120.806 119.950 -0.025 0.000 2.375 30 F HA 0.405 4.932 4.527 -0.000 0.000 0.333 30 F C 1.238 177.115 175.800 0.127 0.000 1.104 30 F CA -0.166 57.843 58.000 0.015 0.000 1.149 30 F CB 0.778 39.715 39.000 -0.104 0.000 1.190 30 F HN -0.327 nan 8.300 nan 0.000 0.533 31 K N 3.687 124.311 120.400 0.373 0.000 2.182 31 K HA 0.449 4.769 4.320 0.000 0.000 0.262 31 K C -0.491 176.265 176.600 0.260 0.000 0.957 31 K CA -0.528 55.912 56.287 0.256 0.000 0.842 31 K CB 2.000 34.583 32.500 0.139 0.000 1.099 31 K HN 0.552 nan 8.250 nan 0.000 0.438 32 I N 2.663 123.314 120.570 0.134 0.000 2.533 32 I HA -0.067 4.103 4.170 0.000 0.000 0.284 32 I C 1.352 177.426 176.117 -0.071 0.000 1.109 32 I CA -0.077 61.172 61.300 -0.085 0.000 1.412 32 I CB 0.652 38.586 38.000 -0.111 0.000 1.396 32 I HN 0.279 nan 8.210 nan 0.000 0.543 33 V N 4.223 124.057 119.914 -0.134 0.000 2.922 33 V HA 0.095 4.215 4.120 0.000 0.000 0.242 33 V C 0.582 176.571 176.094 -0.176 0.000 1.094 33 V CA 0.906 63.134 62.300 -0.119 0.000 1.106 33 V CB 0.457 32.213 31.823 -0.112 0.000 0.799 33 V HN 0.772 nan 8.190 nan 0.000 0.474 34 S N -0.162 115.366 115.700 -0.287 0.000 2.556 34 S HA 0.784 5.254 4.470 0.000 0.000 0.271 34 S C -0.843 173.624 174.600 -0.222 0.000 1.135 34 S CA -0.390 57.611 58.200 -0.333 0.000 0.858 34 S CB 2.711 65.429 63.200 -0.804 0.000 1.114 34 S HN 0.271 nan 8.310 nan 0.000 0.468 35 M N 2.074 121.713 119.600 0.065 0.000 2.365 35 M HA 0.505 4.985 4.480 0.000 0.000 0.287 35 M C -2.331 174.168 176.300 0.331 0.000 1.154 35 M CA -0.325 55.107 55.300 0.219 0.000 0.941 35 M CB 1.651 34.292 32.600 0.068 0.000 1.704 35 M HN 0.473 nan 8.290 nan 0.000 0.479 36 K N 3.306 123.908 120.400 0.336 0.000 2.422 36 K HA 0.480 4.800 4.320 0.000 0.000 0.251 36 K C -1.959 174.693 176.600 0.086 0.000 0.933 36 K CA -0.498 55.836 56.287 0.078 0.000 0.798 36 K CB 2.658 35.059 32.500 -0.165 0.000 1.238 36 K HN 0.695 nan 8.250 nan 0.000 0.428 37 F N 2.196 122.043 119.950 -0.173 0.000 2.420 37 F HA 0.454 4.981 4.527 0.000 0.000 0.342 37 F C -1.336 174.303 175.800 -0.267 0.000 1.113 37 F CA -0.564 57.390 58.000 -0.076 0.000 1.059 37 F CB 0.760 39.744 39.000 -0.027 0.000 1.128 37 F HN 0.405 nan 8.300 nan 0.000 0.475 38 W N 5.255 126.013 121.300 -0.903 0.000 2.475 38 W HA 0.345 5.005 4.660 -0.000 0.000 0.320 38 W C 1.005 176.863 176.519 -1.103 0.000 1.022 38 W CA -0.567 56.351 57.345 -0.711 0.000 1.240 38 W CB 1.577 30.838 29.460 -0.331 0.000 1.328 38 W HN 0.635 nan 8.180 nan 0.000 0.439 39 S N 1.850 117.204 115.700 -0.576 0.000 2.382 39 S HA -0.122 4.348 4.470 0.000 0.000 0.228 39 S C 0.372 174.823 174.600 -0.248 0.000 1.027 39 S CA 0.967 58.953 58.200 -0.357 0.000 0.991 39 S CB -0.243 62.930 63.200 -0.045 0.000 0.823 39 S HN 0.509 nan 8.310 nan 0.000 0.469 40 K N 0.139 120.459 120.400 -0.133 0.000 2.616 40 K HA 0.709 5.029 4.320 0.000 0.000 0.255 40 K C -1.069 175.510 176.600 -0.034 0.000 0.995 40 K CA -0.622 55.599 56.287 -0.109 0.000 0.860 40 K CB 1.466 33.913 32.500 -0.089 0.000 1.264 40 K HN 0.122 nan 8.250 nan 0.000 0.451 41 A N 3.947 126.708 122.820 -0.098 0.000 2.462 41 A HA 0.378 4.698 4.320 0.000 0.000 0.243 41 A C -2.166 175.310 177.584 -0.179 0.000 1.076 41 A CA -1.077 50.844 52.037 -0.193 0.000 0.773 41 A CB -0.486 18.282 19.000 -0.386 0.000 1.010 41 A HN 0.586 nan 8.150 nan 0.000 0.493 42 P HA 0.079 nan 4.420 nan 0.000 0.265 42 P C 0.889 178.074 177.300 -0.192 0.000 1.193 42 P CA -0.150 62.860 63.100 -0.151 0.000 0.765 42 P CB 0.497 32.114 31.700 -0.138 0.000 0.823 43 R N 3.979 124.400 120.500 -0.132 0.000 2.091 43 R HA -0.243 4.097 4.340 0.000 0.000 0.238 43 R C 1.894 178.122 176.300 -0.120 0.000 1.136 43 R CA 1.673 57.701 56.100 -0.121 0.000 0.959 43 R CB -0.437 29.813 30.300 -0.084 0.000 0.856 43 R HN 0.515 nan 8.270 nan 0.000 0.437 44 N N 0.487 119.120 118.700 -0.112 0.000 2.149 44 N HA -0.205 4.535 4.740 0.000 0.000 0.188 44 N C 1.812 177.224 175.510 -0.163 0.000 1.019 44 N CA 1.175 54.165 53.050 -0.100 0.000 0.857 44 N CB -0.006 38.429 38.487 -0.087 0.000 0.997 44 N HN 0.201 nan 8.380 nan 0.000 0.426 45 L N 1.390 122.441 121.223 -0.286 0.000 2.056 45 L HA -0.091 4.249 4.340 0.000 0.000 0.207 45 L C 2.191 178.808 176.870 -0.422 0.000 1.078 45 L CA 1.065 55.611 54.840 -0.490 0.000 0.749 45 L CB -0.519 41.047 42.059 -0.822 0.000 0.901 45 L HN 0.146 nan 8.230 nan 0.000 0.433 46 I N -0.281 120.112 120.570 -0.295 0.000 2.208 46 I HA -0.279 3.891 4.170 0.000 0.000 0.245 46 I C 2.459 178.611 176.117 0.058 0.000 1.097 46 I CA 1.375 62.615 61.300 -0.100 0.000 1.363 46 I CB -1.300 36.657 38.000 -0.072 0.000 1.051 46 I HN 0.418 nan 8.210 nan 0.000 0.413 47 E N 0.098 120.322 120.200 0.040 0.000 2.110 47 E HA -0.227 4.123 4.350 0.000 0.000 0.193 47 E C 2.179 178.920 176.600 0.233 0.000 0.988 47 E CA 0.833 57.369 56.400 0.227 0.000 0.804 47 E CB -0.007 29.815 29.700 0.204 0.000 0.745 47 E HN 0.489 nan 8.360 nan 0.000 0.458 48 Q N -0.160 119.676 119.800 0.060 0.000 2.046 48 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 48 Q C 2.051 178.068 176.000 0.028 0.000 0.975 48 Q CA 1.457 57.268 55.803 0.014 0.000 0.836 48 Q CB -0.574 28.111 28.738 -0.088 0.000 0.896 48 Q HN 0.452 nan 8.270 nan 0.000 0.428 49 H N -0.590 118.404 119.070 -0.127 0.000 2.352 49 H HA -0.139 4.417 4.556 0.000 0.000 0.299 49 H C 0.373 175.628 175.328 -0.122 0.000 1.097 49 H CA 1.573 57.520 56.048 -0.169 0.000 1.311 49 H CB -0.046 29.559 29.762 -0.263 0.000 1.377 49 H HN 0.228 nan 8.280 nan 0.000 0.504 50 Y N 0.864 121.299 120.300 0.224 0.000 2.756 50 Y HA 0.109 4.659 4.550 0.000 0.000 0.300 50 Y C 1.588 177.734 175.900 0.410 0.000 1.113 50 Y CA -0.528 57.765 58.100 0.322 0.000 1.291 50 Y CB 0.286 38.955 38.460 0.347 0.000 1.175 50 Y HN 0.320 nan 8.280 nan 0.000 0.534 51 K N -0.287 120.305 120.400 0.320 0.000 2.152 51 K HA -0.216 4.104 4.320 0.000 0.000 0.206 51 K C 0.902 177.541 176.600 0.064 0.000 1.048 51 K CA 1.893 58.277 56.287 0.162 0.000 0.933 51 K CB -0.170 32.372 32.500 0.069 0.000 0.721 51 K HN 0.407 nan 8.250 nan 0.000 0.447 52 E N 0.453 120.720 120.200 0.113 0.000 2.409 52 E HA -0.108 4.242 4.350 0.000 0.000 0.198 52 E C 1.101 177.593 176.600 -0.179 0.000 1.024 52 E CA 0.679 57.050 56.400 -0.049 0.000 0.861 52 E CB -0.017 29.635 29.700 -0.079 0.000 0.788 52 E HN 0.536 nan 8.360 nan 0.000 0.521 53 H N -0.956 118.136 119.070 0.036 0.000 2.549 53 H HA 0.129 4.685 4.556 0.000 0.000 0.279 53 H C 1.893 176.984 175.328 -0.395 0.000 1.018 53 H CA 0.604 56.642 56.048 -0.018 0.000 1.175 53 H CB 0.600 30.527 29.762 0.275 0.000 1.485 53 H HN 0.146 nan 8.280 nan 0.000 0.543 54 S N 0.756 116.067 115.700 -0.648 0.000 2.419 54 S HA -0.124 4.346 4.470 0.000 0.000 0.233 54 S C 1.436 175.598 174.600 -0.730 0.000 1.016 54 S CA 0.948 58.304 58.200 -1.407 0.000 0.974 54 S CB 0.086 62.734 63.200 -0.920 0.000 0.786 54 S HN 0.249 nan 8.310 nan 0.000 0.492 55 E N 0.994 120.954 120.200 -0.401 0.000 2.479 55 E HA 0.209 4.559 4.350 0.000 0.000 0.193 55 E C 0.201 176.668 176.600 -0.221 0.000 1.049 55 E CA 0.144 56.394 56.400 -0.249 0.000 0.870 55 E CB -0.129 29.465 29.700 -0.176 0.000 0.944 55 E HN 0.616 nan 8.360 nan 0.000 0.492 56 Q N 0.424 120.042 119.800 -0.303 0.000 2.354 56 Q HA 0.103 4.443 4.340 0.000 0.000 0.244 56 Q C 1.414 177.212 176.000 -0.337 0.000 0.969 56 Q CA 0.068 55.624 55.803 -0.411 0.000 0.885 56 Q CB 1.286 29.469 28.738 -0.926 0.000 1.241 56 Q HN 0.115 nan 8.270 nan 0.000 0.461 57 S N 1.147 116.712 115.700 -0.226 0.000 2.419 57 S HA -0.198 4.272 4.470 0.000 0.000 0.233 57 S C 1.503 176.099 174.600 -0.006 0.000 1.016 57 S CA 1.506 59.667 58.200 -0.065 0.000 0.974 57 S CB -0.456 62.751 63.200 0.011 0.000 0.786 57 S HN 0.674 nan 8.310 nan 0.000 0.492 58 Y N -0.755 119.597 120.300 0.087 0.000 2.529 58 Y HA 0.390 4.940 4.550 0.000 0.000 0.290 58 Y C 1.661 177.614 175.900 0.089 0.000 1.177 58 Y CA -0.993 57.142 58.100 0.059 0.000 1.305 58 Y CB -1.025 37.446 38.460 0.017 0.000 1.047 58 Y HN 0.252 nan 8.280 nan 0.000 0.522 59 F N 1.929 121.799 119.950 -0.134 0.000 2.069 59 F HA -0.247 4.280 4.527 0.000 0.000 0.298 59 F C 2.464 178.286 175.800 0.037 0.000 1.113 59 F CA 2.096 60.071 58.000 -0.042 0.000 1.214 59 F CB -0.317 38.630 39.000 -0.088 0.000 0.978 59 F HN 0.220 nan 8.300 nan 0.000 0.474 60 N N 0.197 118.918 118.700 0.036 0.000 2.142 60 N HA -0.200 4.540 4.740 0.000 0.000 0.186 60 N C 1.342 176.814 175.510 -0.063 0.000 1.023 60 N CA 1.656 54.662 53.050 -0.074 0.000 0.852 60 N CB -0.272 38.230 38.487 0.025 0.000 0.998 60 N HN 0.308 nan 8.380 nan 0.000 0.424 61 D N 1.023 121.432 120.400 0.014 0.000 2.144 61 D HA -0.141 4.500 4.640 0.000 0.000 0.199 61 D C 1.986 178.310 176.300 0.040 0.000 0.984 61 D CA 0.391 54.410 54.000 0.033 0.000 0.834 61 D CB -0.302 40.531 40.800 0.055 0.000 0.955 61 D HN 0.249 nan 8.370 nan 0.000 0.465 62 L N 0.627 121.864 121.223 0.023 0.000 2.017 62 L HA -0.152 4.188 4.340 0.000 0.000 0.208 62 L C 2.187 179.045 176.870 -0.019 0.000 1.073 62 L CA 1.655 56.498 54.840 0.004 0.000 0.745 62 L CB -0.704 41.315 42.059 -0.067 0.000 0.894 62 L HN 0.043 nan 8.230 nan 0.000 0.432 63 C N 0.001 119.187 119.300 -0.189 0.000 2.429 63 C HA -0.128 4.333 4.460 0.000 0.000 0.277 63 C C 2.347 177.284 174.990 -0.089 0.000 1.262 63 C CA 0.700 59.605 59.018 -0.188 0.000 1.733 63 C CB -1.189 26.325 27.740 -0.377 0.000 2.010 63 C HN 0.593 nan 8.230 nan 0.000 0.483 64 D N 0.203 120.574 120.400 -0.049 0.000 2.123 64 D HA -0.154 4.486 4.640 0.000 0.000 0.196 64 D C 1.739 178.062 176.300 0.038 0.000 0.992 64 D CA 1.215 55.211 54.000 -0.007 0.000 0.833 64 D CB -0.604 40.207 40.800 0.017 0.000 0.954 64 D HN 0.599 nan 8.370 nan 0.000 0.455 65 F N 0.796 120.715 119.950 -0.052 0.000 2.134 65 F HA -0.182 4.345 4.527 0.000 0.000 0.299 65 F C 2.133 177.918 175.800 -0.025 0.000 1.097 65 F CA 1.069 59.050 58.000 -0.032 0.000 1.264 65 F CB -0.020 38.960 39.000 -0.033 0.000 1.001 65 F HN -0.194 nan 8.300 nan 0.000 0.479 66 M N 0.791 120.220 119.600 -0.285 0.000 2.374 66 M HA -0.043 4.437 4.480 0.000 0.000 0.264 66 M C 1.894 178.012 176.300 -0.304 0.000 1.067 66 M CA 1.183 56.255 55.300 -0.378 0.000 1.103 66 M CB -1.154 31.391 32.600 -0.090 0.000 1.402 66 M HN 0.309 nan 8.290 nan 0.000 0.444 67 V N -2.296 117.489 119.914 -0.214 0.000 3.542 67 V HA 0.148 4.268 4.120 0.000 0.000 0.296 67 V C 1.706 177.707 176.094 -0.156 0.000 1.364 67 V CA 0.733 62.930 62.300 -0.172 0.000 1.118 67 V CB -0.979 30.770 31.823 -0.124 0.000 0.972 67 V HN 0.413 nan 8.190 nan 0.000 0.430 68 S N -0.369 115.220 115.700 -0.186 0.000 2.562 68 S HA 0.557 5.027 4.470 0.000 0.000 0.221 68 S C 0.915 175.446 174.600 -0.114 0.000 0.975 68 S CA 0.536 58.669 58.200 -0.112 0.000 0.918 68 S CB 0.075 63.248 63.200 -0.045 0.000 0.772 68 S HN 1.256 nan 8.310 nan 0.000 0.531 69 G N 0.411 109.101 108.800 -0.182 0.000 2.489 69 G HA2 0.546 4.506 3.960 0.000 0.000 0.305 69 G HA3 0.546 4.506 3.960 0.000 0.000 0.305 69 G C -3.598 171.121 174.900 -0.301 0.000 1.311 69 G CA -1.135 43.856 45.100 -0.181 0.000 0.813 69 G HN 0.079 nan 8.290 nan 0.000 0.480 70 P HA 0.562 nan 4.420 nan 0.000 0.274 70 P C -0.559 176.359 177.300 -0.637 0.000 1.246 70 P CA -0.214 62.425 63.100 -0.767 0.000 0.795 70 P CB 0.972 31.894 31.700 -1.298 0.000 1.006 71 I N 1.047 121.352 120.570 -0.441 0.000 2.730 71 I HA 0.395 4.565 4.170 0.000 0.000 0.298 71 I C -0.316 175.848 176.117 0.079 0.000 1.089 71 I CA -0.815 60.421 61.300 -0.107 0.000 1.041 71 I CB 1.927 39.793 38.000 -0.222 0.000 1.235 71 I HN 0.100 nan 8.210 nan 0.000 0.423 72 I N 4.140 124.883 120.570 0.288 0.000 2.354 72 I HA 0.258 4.428 4.170 0.000 0.000 0.292 72 I C -0.051 176.122 176.117 0.094 0.000 0.989 72 I CA -0.286 61.195 61.300 0.301 0.000 1.188 72 I CB 1.765 39.994 38.000 0.381 0.000 1.342 72 I HN 0.539 nan 8.210 nan 0.000 0.457 73 S N 7.301 123.077 115.700 0.126 0.000 2.462 73 S HA 0.790 5.260 4.470 0.000 0.000 0.294 73 S C -0.629 174.116 174.600 0.241 0.000 1.144 73 S CA -0.658 57.523 58.200 -0.032 0.000 1.088 73 S CB 1.219 64.292 63.200 -0.212 0.000 1.009 73 S HN 0.452 nan 8.310 nan 0.000 0.484 74 I N 2.229 122.868 120.570 0.114 0.000 2.582 74 I HA 0.389 4.559 4.170 0.000 0.000 0.292 74 I C -1.034 174.996 176.117 -0.145 0.000 1.066 74 I CA -1.231 60.032 61.300 -0.063 0.000 1.053 74 I CB 2.369 40.170 38.000 -0.331 0.000 1.241 74 I HN 0.387 nan 8.210 nan 0.000 0.421 75 V N 6.034 125.756 119.914 -0.319 0.000 2.370 75 V HA 0.343 4.463 4.120 0.000 0.000 0.279 75 V C -0.743 175.174 176.094 -0.294 0.000 1.029 75 V CA -0.451 61.688 62.300 -0.269 0.000 0.870 75 V CB 0.750 32.349 31.823 -0.373 0.000 0.984 75 V HN 0.437 nan 8.190 nan 0.000 0.451 76 Y N 2.742 123.005 120.300 -0.062 0.000 2.420 76 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 76 Y C 0.395 176.280 175.900 -0.025 0.000 1.094 76 Y CA -0.451 57.624 58.100 -0.042 0.000 1.126 76 Y CB 1.774 40.169 38.460 -0.110 0.000 1.217 76 Y HN 0.616 nan 8.280 nan 0.000 0.462 77 E N 1.304 121.651 120.200 0.245 0.000 2.266 77 E HA 0.733 5.083 4.350 0.000 0.000 0.268 77 E C -0.885 175.909 176.600 0.323 0.000 0.879 77 E CA -0.713 55.802 56.400 0.192 0.000 0.762 77 E CB 1.904 31.673 29.700 0.115 0.000 1.199 77 E HN 0.866 nan 8.360 nan 0.000 0.422 78 G N 1.331 110.306 108.800 0.292 0.000 2.338 78 G HA2 0.143 4.103 3.960 0.000 0.000 0.295 78 G HA3 0.143 4.103 3.960 0.000 0.000 0.295 78 G C -1.067 173.979 174.900 0.243 0.000 1.461 78 G CA -0.808 44.492 45.100 0.333 0.000 0.817 78 G HN 0.385 nan 8.290 nan 0.000 0.556 79 T N 1.879 116.528 114.554 0.159 0.000 2.867 79 T HA 0.325 4.675 4.350 0.000 0.000 0.297 79 T C 0.277 175.072 174.700 0.158 0.000 0.989 79 T CA 1.144 63.313 62.100 0.114 0.000 1.159 79 T CB 0.313 69.215 68.868 0.057 0.000 0.928 79 T HN 0.633 nan 8.240 nan 0.000 0.538 80 D N 1.354 121.822 120.400 0.114 0.000 2.751 80 D HA -0.232 4.408 4.640 0.000 0.000 0.233 80 D C 1.236 177.605 176.300 0.114 0.000 1.149 80 D CA 0.779 54.836 54.000 0.095 0.000 0.682 80 D CB -0.992 39.856 40.800 0.080 0.000 1.068 80 D HN 0.730 nan 8.370 nan 0.000 0.429 81 A N -0.251 122.638 122.820 0.114 0.000 1.972 81 A HA -0.148 4.172 4.320 0.000 0.000 0.219 81 A C 2.371 179.853 177.584 -0.169 0.000 1.169 81 A CA 1.261 53.260 52.037 -0.063 0.000 0.635 81 A CB -0.225 18.702 19.000 -0.122 0.000 0.810 81 A HN 0.473 nan 8.150 nan 0.000 0.446 82 I N 0.442 120.974 120.570 -0.063 0.000 2.113 82 I HA -0.262 3.908 4.170 0.000 0.000 0.238 82 I C 2.957 179.036 176.117 -0.062 0.000 1.070 82 I CA 1.756 63.018 61.300 -0.063 0.000 1.332 82 I CB -0.395 37.595 38.000 -0.016 0.000 1.044 82 I HN 0.500 nan 8.210 nan 0.000 0.402 83 S N 0.776 116.462 115.700 -0.023 0.000 2.402 83 S HA -0.152 4.318 4.470 0.000 0.000 0.229 83 S C 1.943 176.535 174.600 -0.014 0.000 1.021 83 S CA 0.828 59.020 58.200 -0.013 0.000 0.974 83 S CB -0.381 62.824 63.200 0.009 0.000 0.800 83 S HN 0.366 nan 8.310 nan 0.000 0.484 84 K N 0.963 121.365 120.400 0.003 0.000 2.057 84 K HA 0.161 4.481 4.320 0.000 0.000 0.206 84 K C 2.035 178.614 176.600 -0.035 0.000 1.050 84 K CA 1.538 57.854 56.287 0.048 0.000 0.935 84 K CB -0.370 32.271 32.500 0.235 0.000 0.715 84 K HN 0.402 nan 8.250 nan 0.000 0.439 85 I N 0.810 121.267 120.570 -0.188 0.000 2.546 85 I HA -0.197 3.973 4.170 0.000 0.000 0.255 85 I C 2.288 178.325 176.117 -0.134 0.000 1.163 85 I CA 0.659 61.815 61.300 -0.240 0.000 1.457 85 I CB -0.084 37.661 38.000 -0.425 0.000 1.092 85 I HN 0.114 nan 8.210 nan 0.000 0.434 86 R N 0.932 121.370 120.500 -0.102 0.000 2.081 86 R HA -0.103 4.237 4.340 0.000 0.000 0.235 86 R C 2.297 178.571 176.300 -0.044 0.000 1.131 86 R CA 1.255 57.313 56.100 -0.071 0.000 0.960 86 R CB -0.539 29.729 30.300 -0.053 0.000 0.856 86 R HN 0.414 nan 8.270 nan 0.000 0.436 87 R N 0.368 120.850 120.500 -0.029 0.000 2.092 87 R HA 0.008 4.348 4.340 0.000 0.000 0.231 87 R C 2.445 178.737 176.300 -0.014 0.000 1.119 87 R CA 0.874 56.966 56.100 -0.013 0.000 0.970 87 R CB -0.310 29.991 30.300 0.002 0.000 0.864 87 R HN 0.173 nan 8.270 nan 0.000 0.440 88 L N 0.688 121.899 121.223 -0.019 0.000 2.093 88 L HA -0.201 4.139 4.340 0.000 0.000 0.208 88 L C 2.825 179.678 176.870 -0.028 0.000 1.085 88 L CA 1.277 56.106 54.840 -0.019 0.000 0.755 88 L CB -0.490 41.555 42.059 -0.023 0.000 0.904 88 L HN 0.314 nan 8.230 nan 0.000 0.435 89 Q N 0.520 120.295 119.800 -0.042 0.000 2.050 89 Q HA -0.022 4.319 4.340 0.000 0.000 0.202 89 Q C 0.858 176.844 176.000 -0.022 0.000 0.980 89 Q CA 1.100 56.881 55.803 -0.036 0.000 0.840 89 Q CB 0.123 28.830 28.738 -0.052 0.000 0.898 89 Q HN 0.438 nan 8.270 nan 0.000 0.424 90 G N 1.070 109.858 108.800 -0.021 0.000 2.730 90 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 90 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 90 G C -0.939 173.953 174.900 -0.013 0.000 1.343 90 G CA -0.196 44.895 45.100 -0.014 0.000 0.826 90 G HN 0.524 nan 8.290 nan 0.000 0.582 91 N N -0.313 118.381 118.700 -0.010 0.000 2.441 91 N HA 0.117 4.857 4.740 0.000 0.000 0.251 91 N C 1.982 177.485 175.510 -0.012 0.000 1.242 91 N CA 0.719 53.764 53.050 -0.008 0.000 0.898 91 N CB 0.469 38.952 38.487 -0.007 0.000 1.100 91 N HN 0.637 nan 8.380 nan 0.000 0.443 92 T N 0.790 115.337 114.554 -0.012 0.000 2.759 92 T HA -0.151 4.199 4.350 0.000 0.000 0.269 92 T C 0.964 175.639 174.700 -0.041 0.000 1.042 92 T CA 0.799 62.883 62.100 -0.026 0.000 1.140 92 T CB -0.220 68.628 68.868 -0.032 0.000 0.864 92 T HN 0.497 nan 8.240 nan 0.000 0.455 93 N N 2.137 120.818 118.700 -0.032 0.000 2.430 93 N HA 0.110 4.850 4.740 0.000 0.000 0.265 93 N C -2.245 173.247 175.510 -0.030 0.000 1.100 93 N CA -1.992 51.037 53.050 -0.036 0.000 0.961 93 N CB 1.766 40.238 38.487 -0.025 0.000 1.075 93 N HN -0.020 nan 8.380 nan 0.000 0.478 94 P HA -0.030 nan 4.420 nan 0.000 0.228 94 P C 1.142 178.429 177.300 -0.022 0.000 1.151 94 P CA 0.849 63.932 63.100 -0.029 0.000 0.770 94 P CB 0.305 31.984 31.700 -0.035 0.000 0.786 95 L N -2.082 119.129 121.223 -0.020 0.000 2.478 95 L HA 0.076 4.416 4.340 0.000 0.000 0.223 95 L C 1.992 178.855 176.870 -0.011 0.000 1.140 95 L CA 0.901 55.732 54.840 -0.014 0.000 0.842 95 L CB -0.451 41.600 42.059 -0.013 0.000 0.953 95 L HN -0.003 nan 8.230 nan 0.000 0.452 96 A N -1.109 121.704 122.820 -0.012 0.000 2.141 96 A HA 0.134 4.454 4.320 0.000 0.000 0.201 96 A C 1.142 178.720 177.584 -0.009 0.000 1.344 96 A CA 0.157 52.188 52.037 -0.009 0.000 0.971 96 A CB 0.102 19.098 19.000 -0.007 0.000 1.035 96 A HN 0.280 nan 8.150 nan 0.000 0.480 97 S N 0.933 116.626 115.700 -0.011 0.000 2.549 97 S HA 0.518 4.988 4.470 0.000 0.000 0.286 97 S C 0.305 174.900 174.600 -0.009 0.000 1.314 97 S CA -0.009 58.185 58.200 -0.011 0.000 1.062 97 S CB 0.793 63.985 63.200 -0.013 0.000 0.865 97 S HN 1.141 nan 8.310 nan 0.000 0.498 98 A N 4.242 127.057 122.820 -0.007 0.000 2.331 98 A HA 0.627 4.947 4.320 0.000 0.000 0.283 98 A C -2.383 175.197 177.584 -0.006 0.000 1.142 98 A CA -2.073 49.960 52.037 -0.006 0.000 0.812 98 A CB -0.398 18.599 19.000 -0.005 0.000 1.074 98 A HN 0.673 nan 8.150 nan 0.000 0.497 99 P HA 0.212 nan 4.420 nan 0.000 0.263 99 P C 1.122 178.419 177.300 -0.005 0.000 1.175 99 P CA 2.028 65.124 63.100 -0.006 0.000 0.761 99 P CB 0.636 32.333 31.700 -0.005 0.000 0.794 100 G N 1.379 110.176 108.800 -0.005 0.000 2.279 100 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 100 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 100 G C 0.395 175.291 174.900 -0.005 0.000 1.015 100 G CA 0.232 45.329 45.100 -0.005 0.000 0.621 100 G HN 0.814 nan 8.290 nan 0.000 0.506 101 T N -0.645 113.905 114.554 -0.006 0.000 2.847 101 T HA 0.709 5.059 4.350 0.000 0.000 0.279 101 T C 1.740 176.435 174.700 -0.009 0.000 0.984 101 T CA -0.042 62.053 62.100 -0.008 0.000 0.988 101 T CB 1.576 70.439 68.868 -0.009 0.000 1.040 101 T HN 0.245 nan 8.240 nan 0.000 0.528 102 I N 0.494 121.057 120.570 -0.011 0.000 2.142 102 I HA -0.143 4.027 4.170 0.000 0.000 0.240 102 I C 3.115 179.228 176.117 -0.007 0.000 1.078 102 I CA 1.396 62.690 61.300 -0.009 0.000 1.343 102 I CB -0.315 37.678 38.000 -0.012 0.000 1.046 102 I HN 0.664 nan 8.210 nan 0.000 0.405 103 R N 0.472 120.967 120.500 -0.007 0.000 2.092 103 R HA -0.070 4.270 4.340 0.000 0.000 0.231 103 R C 2.406 178.700 176.300 -0.010 0.000 1.119 103 R CA 1.276 57.371 56.100 -0.008 0.000 0.970 103 R CB -0.665 29.630 30.300 -0.009 0.000 0.864 103 R HN 0.458 nan 8.270 nan 0.000 0.440 104 G N 0.889 109.684 108.800 -0.010 0.000 2.422 104 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 104 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 104 G C 0.820 175.715 174.900 -0.008 0.000 1.146 104 G CA 0.935 46.029 45.100 -0.009 0.000 0.769 104 G HN 0.213 nan 8.290 nan 0.000 0.547 105 D N -0.227 120.169 120.400 -0.007 0.000 2.240 105 D HA 0.100 4.740 4.640 0.000 0.000 0.206 105 D C 2.329 178.625 176.300 -0.006 0.000 0.963 105 D CA 0.503 54.499 54.000 -0.006 0.000 0.863 105 D CB 0.293 41.090 40.800 -0.006 0.000 0.973 105 D HN 0.366 nan 8.370 nan 0.000 0.501 106 L N -0.752 120.468 121.223 -0.006 0.000 2.840 106 L HA 0.402 4.742 4.340 0.000 0.000 0.249 106 L C 0.621 177.489 176.870 -0.003 0.000 1.119 106 L CA -0.156 54.682 54.840 -0.003 0.000 0.930 106 L CB 0.646 42.704 42.059 -0.002 0.000 1.295 106 L HN -0.190 nan 8.230 nan 0.000 0.534 107 A N 0.211 123.027 122.820 -0.007 0.000 2.324 107 A HA 0.584 4.904 4.320 0.000 0.000 0.330 107 A C -0.144 177.426 177.584 -0.022 0.000 1.165 107 A CA -0.206 51.823 52.037 -0.013 0.000 0.813 107 A CB 0.869 19.861 19.000 -0.013 0.000 1.197 107 A HN 0.105 nan 8.150 nan 0.000 0.484 108 N N 0.236 118.918 118.700 -0.031 0.000 2.377 108 N HA 0.218 4.958 4.740 0.000 0.000 0.259 108 N C -1.411 174.068 175.510 -0.051 0.000 1.332 108 N CA 0.010 53.039 53.050 -0.034 0.000 0.877 108 N CB 0.432 38.904 38.487 -0.026 0.000 1.299 108 N HN 0.784 nan 8.380 nan 0.000 0.501 109 D N -1.273 119.085 120.400 -0.070 0.000 2.736 109 D HA 0.202 4.842 4.640 0.000 0.000 0.223 109 D C 0.454 176.684 176.300 -0.118 0.000 1.231 109 D CA -0.602 53.338 54.000 -0.100 0.000 0.818 109 D CB 1.214 41.934 40.800 -0.134 0.000 1.587 109 D HN -0.112 nan 8.370 nan 0.000 0.463 110 I N 2.382 122.874 120.570 -0.130 0.000 2.546 110 I HA 0.080 4.250 4.170 0.000 0.000 0.255 110 I C 1.878 177.873 176.117 -0.203 0.000 1.163 110 I CA 1.371 62.583 61.300 -0.147 0.000 1.457 110 I CB -0.030 37.882 38.000 -0.146 0.000 1.092 110 I HN 0.481 nan 8.210 nan 0.000 0.434 111 R N 0.364 120.709 120.500 -0.259 0.000 2.121 111 R HA 0.154 4.494 4.340 0.000 0.000 0.206 111 R C 0.476 176.478 176.300 -0.497 0.000 1.094 111 R CA 0.195 56.084 56.100 -0.352 0.000 1.055 111 R CB 0.051 30.126 30.300 -0.375 0.000 0.964 111 R HN 0.272 nan 8.270 nan 0.000 0.473 112 E N 2.189 122.058 120.200 -0.552 0.000 1.802 112 E HA 0.010 4.360 4.350 0.000 0.000 0.265 112 E C -0.774 175.730 176.600 -0.160 0.000 1.168 112 E CA -0.142 55.940 56.400 -0.529 0.000 1.033 112 E CB 0.397 29.832 29.700 -0.441 0.000 1.095 112 E HN 0.426 nan 8.360 nan 0.000 0.436 113 N N 3.018 121.689 118.700 -0.048 0.000 2.291 113 N HA 0.092 4.832 4.740 0.000 0.000 0.244 113 N C 0.637 176.187 175.510 0.067 0.000 1.216 113 N CA -0.313 52.737 53.050 0.001 0.000 0.879 113 N CB 0.122 38.595 38.487 -0.024 0.000 1.167 113 N HN 0.413 nan 8.380 nan 0.000 0.515 114 L N -1.774 119.526 121.223 0.128 0.000 4.596 114 L HA -0.281 4.059 4.340 0.000 0.000 0.380 114 L C 0.014 176.952 176.870 0.113 0.000 0.745 114 L CA 1.769 56.681 54.840 0.120 0.000 2.543 114 L CB -1.084 41.011 42.059 0.060 0.000 0.940 114 L HN 0.486 nan 8.230 nan 0.000 0.663 115 I N -1.338 119.297 120.570 0.108 0.000 2.692 115 I HA 0.442 4.613 4.170 0.000 0.000 0.293 115 I C -0.502 175.695 176.117 0.133 0.000 1.200 115 I CA -0.683 60.674 61.300 0.095 0.000 1.036 115 I CB 1.866 39.893 38.000 0.045 0.000 1.258 115 I HN 0.136 nan 8.210 nan 0.000 0.421 116 H N 6.348 125.450 119.070 0.054 0.000 2.479 116 H HA 0.874 5.431 4.556 0.000 0.000 0.335 116 H C -1.180 174.179 175.328 0.053 0.000 1.142 116 H CA -0.095 56.004 56.048 0.084 0.000 1.234 116 H CB 1.801 31.610 29.762 0.080 0.000 1.503 116 H HN 0.748 nan 8.280 nan 0.000 0.510 117 A N 3.119 125.511 122.820 -0.714 0.000 2.455 117 A HA 0.466 4.786 4.320 0.000 0.000 0.300 117 A C -0.626 176.647 177.584 -0.518 0.000 1.040 117 A CA -0.779 51.004 52.037 -0.424 0.000 0.697 117 A CB 1.227 20.107 19.000 -0.199 0.000 1.265 117 A HN 0.765 nan 8.150 nan 0.000 0.407 118 S N 1.060 116.671 115.700 -0.147 0.000 2.563 118 S HA 0.150 4.620 4.470 0.000 0.000 0.284 118 S C 0.734 175.315 174.600 -0.031 0.000 1.331 118 S CA 0.710 58.917 58.200 0.013 0.000 1.047 118 S CB 0.523 63.782 63.200 0.098 0.000 0.859 118 S HN 0.833 nan 8.310 nan 0.000 0.514 119 D N -0.569 119.841 120.400 0.016 0.000 2.379 119 D HA 0.097 4.737 4.640 0.000 0.000 0.208 119 D C 0.401 176.713 176.300 0.020 0.000 1.065 119 D CA 0.017 54.023 54.000 0.011 0.000 0.848 119 D CB 0.041 40.861 40.800 0.035 0.000 0.949 119 D HN 0.431 nan 8.370 nan 0.000 0.509 120 S N -1.671 114.047 115.700 0.030 0.000 2.611 120 S HA 0.280 4.750 4.470 0.000 0.000 0.268 120 S C 0.504 175.125 174.600 0.034 0.000 1.156 120 S CA -0.845 57.372 58.200 0.028 0.000 0.817 120 S CB 1.525 64.743 63.200 0.031 0.000 1.122 120 S HN -0.123 nan 8.310 nan 0.000 0.466 121 E N 0.673 120.891 120.200 0.030 0.000 2.058 121 E HA -0.199 4.151 4.350 0.000 0.000 0.194 121 E C 0.778 177.401 176.600 0.039 0.000 0.997 121 E CA 1.938 58.358 56.400 0.033 0.000 0.801 121 E CB -0.293 29.425 29.700 0.029 0.000 0.746 121 E HN 0.645 nan 8.360 nan 0.000 0.450 122 D N 0.241 120.662 120.400 0.036 0.000 2.104 122 D HA -0.147 4.493 4.640 0.000 0.000 0.194 122 D C 2.233 178.561 176.300 0.046 0.000 0.994 122 D CA 1.840 55.861 54.000 0.036 0.000 0.830 122 D CB -0.424 40.393 40.800 0.029 0.000 0.959 122 D HN 0.154 nan 8.370 nan 0.000 0.452 123 S N 0.272 116.004 115.700 0.052 0.000 2.428 123 S HA 0.049 4.519 4.470 0.000 0.000 0.230 123 S C 2.125 176.780 174.600 0.092 0.000 1.014 123 S CA 0.871 59.112 58.200 0.067 0.000 0.957 123 S CB -0.267 62.977 63.200 0.074 0.000 0.784 123 S HN 0.250 nan 8.310 nan 0.000 0.499 124 A N 1.875 124.748 122.820 0.088 0.000 1.883 124 A HA 0.016 4.336 4.320 0.000 0.000 0.217 124 A C 2.413 180.064 177.584 0.111 0.000 1.186 124 A CA 1.790 53.890 52.037 0.105 0.000 0.624 124 A CB -1.274 17.770 19.000 0.075 0.000 0.822 124 A HN 0.433 nan 8.150 nan 0.000 0.444 125 V N 0.482 120.447 119.914 0.085 0.000 2.287 125 V HA -0.273 3.847 4.120 0.000 0.000 0.248 125 V C 2.424 178.577 176.094 0.097 0.000 1.053 125 V CA 2.547 64.896 62.300 0.082 0.000 1.027 125 V CB -0.789 31.070 31.823 0.060 0.000 0.646 125 V HN 0.653 nan 8.190 nan 0.000 0.447 126 D N -0.099 120.352 120.400 0.086 0.000 2.104 126 D HA -0.183 4.457 4.640 0.000 0.000 0.194 126 D C 2.228 178.600 176.300 0.121 0.000 0.994 126 D CA 1.683 55.730 54.000 0.079 0.000 0.830 126 D CB -0.078 40.754 40.800 0.053 0.000 0.959 126 D HN 0.575 nan 8.370 nan 0.000 0.452 127 E N -0.420 119.879 120.200 0.165 0.000 2.107 127 E HA -0.069 4.281 4.350 0.000 0.000 0.191 127 E C 2.399 179.247 176.600 0.413 0.000 0.982 127 E CA 0.384 56.958 56.400 0.290 0.000 0.809 127 E CB 0.045 29.932 29.700 0.311 0.000 0.756 127 E HN 0.388 nan 8.360 nan 0.000 0.459 128 I N 1.335 122.098 120.570 0.323 0.000 2.286 128 I HA -0.278 3.892 4.170 0.000 0.000 0.248 128 I C 2.667 179.006 176.117 0.371 0.000 1.115 128 I CA 1.274 62.804 61.300 0.382 0.000 1.392 128 I CB -0.381 37.753 38.000 0.223 0.000 1.065 128 I HN 0.143 nan 8.210 nan 0.000 0.418 129 S N 1.064 116.902 115.700 0.229 0.000 2.402 129 S HA -0.105 4.365 4.470 0.000 0.000 0.229 129 S C 1.978 176.645 174.600 0.112 0.000 1.021 129 S CA 0.788 59.084 58.200 0.161 0.000 0.974 129 S CB -0.610 62.649 63.200 0.098 0.000 0.800 129 S HN 0.414 nan 8.310 nan 0.000 0.484 130 I N -0.611 120.009 120.570 0.083 0.000 2.202 130 I HA -0.074 4.096 4.170 0.000 0.000 0.242 130 I C 2.197 178.162 176.117 -0.254 0.000 1.091 130 I CA 1.380 62.605 61.300 -0.125 0.000 1.368 130 I CB -0.291 37.579 38.000 -0.216 0.000 1.058 130 I HN 0.362 nan 8.210 nan 0.000 0.410 131 W N -0.425 120.866 121.300 -0.015 0.000 2.737 131 W HA 0.067 4.727 4.660 0.000 0.000 0.262 131 W C 0.471 176.737 176.519 -0.422 0.000 1.282 131 W CA 0.034 57.258 57.345 -0.202 0.000 1.386 131 W CB 0.105 29.428 29.460 -0.228 0.000 1.099 131 W HN -0.115 nan 8.180 nan 0.000 0.621 132 F N 0.669 120.796 119.950 0.294 0.000 2.584 132 F HA 0.349 4.876 4.527 0.000 0.000 0.328 132 F C -2.039 173.833 175.800 0.119 0.000 1.407 132 F CA -2.365 55.754 58.000 0.198 0.000 1.145 132 F CB -0.519 38.585 39.000 0.173 0.000 1.440 132 F HN -0.390 nan 8.300 nan 0.000 0.580 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.168 63.100 0.113 0.000 0.800 133 P CB 0.000 31.734 31.700 0.056 0.000 0.726