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 1obu_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIPDFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIESTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.533 176.600 -0.111 0.000 0.988 2 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 2 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 3 I N 1.731 122.221 120.570 -0.134 0.000 2.752 3 I HA 0.379 4.557 4.170 0.015 0.000 0.287 3 I C -1.701 174.289 176.117 -0.211 0.000 1.188 3 I CA -1.109 60.082 61.300 -0.181 0.000 1.427 3 I CB 0.370 38.258 38.000 -0.187 0.000 1.365 3 I HN 0.449 nan 8.210 nan 0.000 0.585 4 P HA 0.040 nan 4.420 nan 0.000 0.266 4 P C -0.386 176.635 177.300 -0.465 0.000 1.195 4 P CA -0.004 62.800 63.100 -0.493 0.000 0.768 4 P CB 0.393 31.507 31.700 -0.977 0.000 0.838 5 D N 1.124 121.341 120.400 -0.304 0.000 2.378 5 D HA -0.133 4.516 4.640 0.015 0.000 0.227 5 D C 0.746 176.963 176.300 -0.138 0.000 1.012 5 D CA 0.641 54.547 54.000 -0.158 0.000 0.905 5 D CB -0.965 39.803 40.800 -0.054 0.000 0.895 5 D HN 0.490 nan 8.370 nan 0.000 0.532 6 F N -1.243 118.657 119.950 -0.084 0.000 2.660 6 F HA 0.423 4.957 4.527 0.011 0.000 0.302 6 F C -0.089 175.640 175.800 -0.117 0.000 1.103 6 F CA -1.032 56.872 58.000 -0.159 0.000 1.340 6 F CB -0.120 38.761 39.000 -0.198 0.000 1.048 6 F HN -0.260 nan 8.300 nan 0.000 0.551 7 V N 2.629 122.411 119.914 -0.220 0.000 2.334 7 V HA 0.461 4.590 4.120 0.015 0.000 0.281 7 V C -0.340 175.771 176.094 0.028 0.000 1.016 7 V CA -0.843 61.435 62.300 -0.038 0.000 0.832 7 V CB 1.383 33.138 31.823 -0.113 0.000 0.999 7 V HN 0.069 nan 8.190 nan 0.000 0.439 8 V N 7.390 127.259 119.914 -0.075 0.000 2.604 8 V HA 0.468 4.597 4.120 0.015 0.000 0.305 8 V C -2.407 173.466 176.094 -0.368 0.000 1.043 8 V CA -2.394 59.756 62.300 -0.250 0.000 0.888 8 V CB 2.397 33.897 31.823 -0.540 0.000 0.995 8 V HN 0.625 nan 8.190 nan 0.000 0.429 9 P HA 0.336 nan 4.420 nan 0.000 0.267 9 P C 0.407 177.533 177.300 -0.289 0.000 1.200 9 P CA 1.417 64.034 63.100 -0.804 0.000 0.772 9 P CB 0.367 31.759 31.700 -0.514 0.000 0.855 10 G N 0.554 109.214 108.800 -0.233 0.000 2.710 10 G HA2 -0.085 3.884 3.960 0.015 0.000 0.668 10 G HA3 -0.085 3.884 3.960 0.015 0.000 0.668 10 G C -0.928 174.055 174.900 0.139 0.000 1.320 10 G CA -0.668 44.422 45.100 -0.016 0.000 0.860 10 G HN 0.693 nan 8.290 nan 0.000 0.538 11 K N -0.845 119.565 120.400 0.016 0.000 2.154 11 K HA 0.591 4.920 4.320 0.015 0.000 0.264 11 K C 0.904 177.326 176.600 -0.296 0.000 1.008 11 K CA -0.092 56.159 56.287 -0.060 0.000 0.937 11 K CB 0.551 33.016 32.500 -0.058 0.000 1.002 11 K HN 0.862 nan 8.250 nan 0.000 0.469 12 c N 3.081 121.466 118.600 -0.358 0.000 2.641 12 c HA 0.195 4.774 4.570 0.015 0.000 0.412 12 c C 0.656 174.590 174.090 -0.261 0.000 1.312 12 c CA -0.237 55.812 56.329 -0.467 0.000 1.838 12 c CB -0.941 41.450 42.510 -0.199 0.000 2.682 12 c HN 0.810 nan 8.230 nan 0.000 0.627 13 A N 4.013 126.717 122.820 -0.193 0.000 2.483 13 A HA 0.367 4.695 4.320 0.015 0.000 0.238 13 A C 0.555 178.111 177.584 -0.048 0.000 1.070 13 A CA 0.131 52.110 52.037 -0.096 0.000 0.770 13 A CB 0.170 19.120 19.000 -0.084 0.000 1.008 13 A HN 0.908 nan 8.150 nan 0.000 0.497 14 S N 0.550 116.222 115.700 -0.046 0.000 2.510 14 S HA 0.273 4.751 4.470 0.015 0.000 0.279 14 S C 0.762 175.343 174.600 -0.031 0.000 1.284 14 S CA -0.471 57.711 58.200 -0.029 0.000 1.059 14 S CB 1.018 64.201 63.200 -0.027 0.000 0.901 14 S HN 0.575 nan 8.310 nan 0.000 0.491 15 V N 2.563 122.469 119.914 -0.013 0.000 3.477 15 V HA 0.119 4.248 4.120 0.015 0.000 0.297 15 V C -0.445 175.646 176.094 -0.005 0.000 1.433 15 V CA -0.061 62.227 62.300 -0.020 0.000 1.052 15 V CB -0.486 31.345 31.823 0.012 0.000 0.895 15 V HN 0.933 nan 8.190 nan 0.000 0.438 16 D N 0.297 120.700 120.400 0.006 0.000 2.737 16 D HA -0.174 4.475 4.640 0.015 0.000 0.243 16 D C 1.259 177.585 176.300 0.043 0.000 1.109 16 D CA 0.489 54.499 54.000 0.017 0.000 0.702 16 D CB -0.810 39.993 40.800 0.006 0.000 1.068 16 D HN 0.379 nan 8.370 nan 0.000 0.432 17 R N 0.065 120.600 120.500 0.057 0.000 2.115 17 R HA -0.031 4.318 4.340 0.015 0.000 0.230 17 R C 1.901 178.279 176.300 0.130 0.000 1.111 17 R CA 0.665 56.827 56.100 0.102 0.000 0.976 17 R CB 0.009 30.371 30.300 0.104 0.000 0.870 17 R HN 0.292 nan 8.270 nan 0.000 0.445 18 N N 1.055 119.803 118.700 0.080 0.000 2.084 18 N HA -0.201 4.547 4.740 0.015 0.000 0.190 18 N C 1.636 177.228 175.510 0.137 0.000 1.030 18 N CA 1.102 54.208 53.050 0.093 0.000 0.849 18 N CB -0.159 38.351 38.487 0.038 0.000 1.012 18 N HN 0.231 nan 8.380 nan 0.000 0.423 19 K N 1.332 121.788 120.400 0.092 0.000 2.063 19 K HA -0.096 4.232 4.320 0.015 0.000 0.208 19 K C 2.124 178.780 176.600 0.093 0.000 1.048 19 K CA 0.914 57.248 56.287 0.078 0.000 0.928 19 K CB -0.112 32.416 32.500 0.046 0.000 0.713 19 K HN 0.103 nan 8.250 nan 0.000 0.442 20 L N -0.249 121.037 121.223 0.105 0.000 2.056 20 L HA -0.183 4.165 4.340 0.015 0.000 0.207 20 L C 2.578 179.534 176.870 0.143 0.000 1.078 20 L CA 1.116 56.013 54.840 0.096 0.000 0.749 20 L CB -0.669 41.440 42.059 0.083 0.000 0.901 20 L HN 0.469 nan 8.230 nan 0.000 0.433 21 W N 1.337 122.646 121.300 0.015 0.000 2.358 21 W HA -0.214 4.455 4.660 0.014 0.000 0.303 21 W C 2.414 178.947 176.519 0.023 0.000 1.208 21 W CA 1.808 59.167 57.345 0.023 0.000 1.274 21 W CB 0.013 29.492 29.460 0.031 0.000 1.138 21 W HN 0.181 nan 8.180 nan 0.000 0.515 22 A N 0.636 123.594 122.820 0.231 0.000 1.898 22 A HA -0.219 4.110 4.320 0.015 0.000 0.216 22 A C 1.832 179.431 177.584 0.025 0.000 1.181 22 A CA 1.784 53.893 52.037 0.120 0.000 0.620 22 A CB -0.870 18.203 19.000 0.122 0.000 0.819 22 A HN 0.441 nan 8.150 nan 0.000 0.442 23 E N -0.364 119.854 120.200 0.030 0.000 2.077 23 E HA -0.220 4.139 4.350 0.015 0.000 0.193 23 E C 2.158 178.751 176.600 -0.012 0.000 0.989 23 E CA 1.506 57.914 56.400 0.014 0.000 0.800 23 E CB -0.165 29.551 29.700 0.027 0.000 0.746 23 E HN 0.782 nan 8.360 nan 0.000 0.452 24 Q N -0.290 119.474 119.800 -0.060 0.000 2.376 24 Q HA 0.028 4.377 4.340 0.015 0.000 0.206 24 Q C 2.013 177.893 176.000 -0.199 0.000 0.921 24 Q CA 0.730 56.485 55.803 -0.081 0.000 0.911 24 Q CB 0.280 28.955 28.738 -0.104 0.000 1.032 24 Q HN 0.098 nan 8.270 nan 0.000 0.510 25 T N 2.176 116.536 114.554 -0.322 0.000 2.665 25 T HA -0.128 4.230 4.350 0.015 0.000 0.268 25 T C -0.939 173.636 174.700 -0.208 0.000 1.035 25 T CA 1.492 63.367 62.100 -0.374 0.000 1.151 25 T CB -1.007 67.580 68.868 -0.469 0.000 0.862 25 T HN 0.235 nan 8.240 nan 0.000 0.438 26 P HA 0.090 nan 4.420 nan 0.000 0.229 26 P C 0.329 177.533 177.300 -0.159 0.000 1.160 26 P CA 0.828 63.858 63.100 -0.117 0.000 0.777 26 P CB -0.099 31.549 31.700 -0.086 0.000 0.814 27 N N -1.054 117.517 118.700 -0.216 0.000 2.238 27 N HA 0.143 4.891 4.740 0.015 0.000 0.222 27 N C 1.388 176.686 175.510 -0.354 0.000 1.133 27 N CA -0.404 52.429 53.050 -0.361 0.000 0.854 27 N CB 0.133 38.262 38.487 -0.597 0.000 1.041 27 N HN -0.094 nan 8.380 nan 0.000 0.510 28 R N 0.966 121.290 120.500 -0.293 0.000 2.083 28 R HA -0.114 4.234 4.340 0.015 0.000 0.237 28 R C 1.554 177.578 176.300 -0.460 0.000 1.137 28 R CA 1.037 56.913 56.100 -0.373 0.000 0.951 28 R CB -0.637 29.167 30.300 -0.827 0.000 0.851 28 R HN 0.318 nan 8.270 nan 0.000 0.434 29 N N 0.862 119.264 118.700 -0.497 0.000 2.258 29 N HA -0.113 4.636 4.740 0.015 0.000 0.187 29 N C 1.152 176.612 175.510 -0.084 0.000 1.012 29 N CA 1.302 54.210 53.050 -0.236 0.000 0.870 29 N CB -0.092 38.361 38.487 -0.057 0.000 0.977 29 N HN 0.009 nan 8.380 nan 0.000 0.434 30 S N -1.165 114.443 115.700 -0.154 0.000 2.527 30 S HA 0.007 4.485 4.470 0.015 0.000 0.222 30 S C 1.128 175.810 174.600 0.138 0.000 0.985 30 S CA -0.236 57.890 58.200 -0.122 0.000 0.921 30 S CB -0.167 62.786 63.200 -0.410 0.000 0.772 30 S HN 0.462 nan 8.310 nan 0.000 0.529 31 Y N 2.620 123.017 120.300 0.161 0.000 2.519 31 Y HA 0.409 4.967 4.550 0.014 0.000 0.287 31 Y C 1.175 177.242 175.900 0.278 0.000 1.128 31 Y CA -0.451 57.857 58.100 0.345 0.000 1.282 31 Y CB -0.554 38.031 38.460 0.209 0.000 1.027 31 Y HN 0.202 nan 8.280 nan 0.000 0.551 32 A N 0.146 123.123 122.820 0.261 0.000 2.387 32 A HA 0.499 4.828 4.320 0.015 0.000 0.251 32 A C 1.113 178.684 177.584 -0.023 0.000 1.113 32 A CA 0.660 52.844 52.037 0.244 0.000 0.794 32 A CB -0.911 18.264 19.000 0.293 0.000 1.069 32 A HN 0.943 nan 8.150 nan 0.000 0.506 33 G N -2.197 106.618 108.800 0.025 0.000 2.472 33 G HA2 0.154 4.123 3.960 0.015 0.000 0.205 33 G HA3 0.154 4.123 3.960 0.015 0.000 0.205 33 G C -0.587 174.205 174.900 -0.181 0.000 1.270 33 G CA -0.343 44.685 45.100 -0.120 0.000 0.974 33 G HN 1.639 nan 8.290 nan 0.000 0.542 34 V N 0.234 119.955 119.914 -0.322 0.000 2.427 34 V HA 0.682 4.811 4.120 0.015 0.000 0.286 34 V C -0.492 175.305 176.094 -0.494 0.000 1.034 34 V CA 0.040 62.141 62.300 -0.331 0.000 0.893 34 V CB 1.217 32.853 31.823 -0.311 0.000 0.982 34 V HN 0.621 nan 8.190 nan 0.000 0.452 35 W N 3.625 124.681 121.300 -0.406 0.000 2.683 35 W HA 0.626 5.294 4.660 0.014 0.000 0.329 35 W C -0.887 175.255 176.519 -0.630 0.000 1.037 35 W CA -0.594 56.478 57.345 -0.454 0.000 1.232 35 W CB 1.510 30.632 29.460 -0.564 0.000 1.390 35 W HN 0.455 nan 8.180 nan 0.000 0.465 36 Y N 1.516 121.793 120.300 -0.037 0.000 2.310 36 Y HA 0.219 4.777 4.550 0.013 0.000 0.326 36 Y C 0.587 176.464 175.900 -0.038 0.000 1.151 36 Y CA -0.937 57.130 58.100 -0.056 0.000 1.195 36 Y CB 1.073 39.545 38.460 0.020 0.000 1.210 36 Y HN 0.288 nan 8.280 nan 0.000 0.483 37 Q N 3.187 123.059 119.800 0.121 0.000 2.323 37 Q HA 0.087 4.435 4.340 0.015 0.000 0.257 37 Q C -0.086 176.149 176.000 0.392 0.000 1.022 37 Q CA -0.122 55.856 55.803 0.293 0.000 0.919 37 Q CB 0.280 29.189 28.738 0.286 0.000 1.220 37 Q HN 0.887 nan 8.270 nan 0.000 0.427 38 F N 3.923 124.068 119.950 0.325 0.000 2.262 38 F HA 0.358 4.895 4.527 0.017 0.000 0.292 38 F C -0.014 175.923 175.800 0.227 0.000 1.081 38 F CA 0.809 58.959 58.000 0.249 0.000 1.355 38 F CB 0.559 39.698 39.000 0.233 0.000 1.069 38 F HN 0.564 nan 8.300 nan 0.000 0.506 39 A N 0.214 123.212 122.820 0.296 0.000 2.612 39 A HA 0.654 4.983 4.320 0.015 0.000 0.293 39 A C -1.795 176.044 177.584 0.425 0.000 1.075 39 A CA -0.284 51.898 52.037 0.242 0.000 0.680 39 A CB 1.174 20.291 19.000 0.194 0.000 1.279 39 A HN 0.542 nan 8.150 nan 0.000 0.411 40 L N -0.795 120.629 121.223 0.335 0.000 2.518 40 L HA 0.911 5.259 4.340 0.015 0.000 0.257 40 L C -0.265 176.501 176.870 -0.174 0.000 0.980 40 L CA -0.447 54.431 54.840 0.063 0.000 0.837 40 L CB 2.032 44.078 42.059 -0.021 0.000 1.410 40 L HN 0.958 nan 8.230 nan 0.000 0.410 41 T N -1.039 113.211 114.554 -0.507 0.000 2.882 41 T HA 0.256 4.615 4.350 0.015 0.000 0.287 41 T C 0.289 174.858 174.700 -0.218 0.000 1.014 41 T CA -0.452 61.365 62.100 -0.472 0.000 1.049 41 T CB 0.788 69.270 68.868 -0.644 0.000 1.001 41 T HN 0.754 nan 8.240 nan 0.000 0.525 42 N N 2.298 120.933 118.700 -0.107 0.000 2.294 42 N HA -0.038 4.711 4.740 0.015 0.000 0.263 42 N C -0.688 174.765 175.510 -0.096 0.000 1.281 42 N CA 0.490 53.527 53.050 -0.022 0.000 0.846 42 N CB -0.311 38.246 38.487 0.115 0.000 1.061 42 N HN 0.742 nan 8.380 nan 0.000 0.478 43 N N 4.180 122.813 118.700 -0.113 0.000 2.519 43 N HA 0.306 5.054 4.740 0.015 0.000 0.286 43 N C -2.414 172.927 175.510 -0.282 0.000 1.079 43 N CA -1.545 51.415 53.050 -0.149 0.000 0.878 43 N CB 1.858 40.337 38.487 -0.012 0.000 1.375 43 N HN 0.388 nan 8.380 nan 0.000 0.514 44 P HA 0.076 nan 4.420 nan 0.000 0.245 44 P C 0.064 177.039 177.300 -0.543 0.000 1.212 44 P CA 0.612 63.376 63.100 -0.560 0.000 0.774 44 P CB 0.112 31.415 31.700 -0.663 0.000 0.999 45 Y N -0.663 119.555 120.300 -0.137 0.000 2.442 45 Y HA 0.242 4.803 4.550 0.019 0.000 0.250 45 Y C 1.347 177.214 175.900 -0.055 0.000 1.113 45 Y CA -0.501 57.570 58.100 -0.048 0.000 1.273 45 Y CB -0.257 38.199 38.460 -0.008 0.000 1.138 45 Y HN -0.062 nan 8.280 nan 0.000 0.522 46 Q N 1.633 121.488 119.800 0.091 0.000 2.323 46 Q HA 0.200 4.548 4.340 0.015 0.000 0.257 46 Q C 0.191 176.293 176.000 0.170 0.000 1.022 46 Q CA 0.394 56.255 55.803 0.097 0.000 0.919 46 Q CB 0.501 29.331 28.738 0.154 0.000 1.220 46 Q HN 0.529 nan 8.270 nan 0.000 0.427 47 L N 3.723 125.021 121.223 0.126 0.000 2.418 47 L HA 0.204 4.552 4.340 0.015 0.000 0.218 47 L C 0.302 177.288 176.870 0.193 0.000 1.125 47 L CA 0.175 55.129 54.840 0.190 0.000 0.835 47 L CB 0.003 42.130 42.059 0.112 0.000 0.953 47 L HN 0.636 nan 8.230 nan 0.000 0.454 48 I N -0.109 120.518 120.570 0.094 0.000 2.321 48 I HA 0.045 4.224 4.170 0.015 0.000 0.291 48 I C 1.155 177.211 176.117 -0.101 0.000 0.998 48 I CA 0.031 61.329 61.300 -0.003 0.000 1.227 48 I CB 1.903 39.913 38.000 0.018 0.000 1.368 48 I HN 0.049 nan 8.210 nan 0.000 0.466 49 E N 6.102 126.088 120.200 -0.357 0.000 2.127 49 E HA 0.087 4.446 4.350 0.015 0.000 0.191 49 E C 0.002 176.469 176.600 -0.221 0.000 0.964 49 E CA 0.762 56.824 56.400 -0.564 0.000 0.832 49 E CB 0.632 29.621 29.700 -1.186 0.000 0.790 49 E HN 0.559 nan 8.360 nan 0.000 0.465 50 K N -1.293 119.020 120.400 -0.146 0.000 2.482 50 K HA 0.375 4.704 4.320 0.015 0.000 0.257 50 K C -0.523 176.080 176.600 0.006 0.000 0.969 50 K CA -0.482 55.771 56.287 -0.056 0.000 0.842 50 K CB 2.088 34.543 32.500 -0.075 0.000 1.359 50 K HN 0.082 nan 8.250 nan 0.000 0.441 51 c N 0.310 118.950 118.600 0.067 0.000 4.432 51 c HA -0.115 4.463 4.570 0.015 0.000 0.294 51 c C 0.488 174.731 174.090 0.254 0.000 1.398 51 c CA -0.339 56.088 56.329 0.164 0.000 1.988 51 c CB -2.940 39.581 42.510 0.017 0.000 1.251 51 c HN 0.513 nan 8.230 nan 0.000 0.791 52 V N 1.639 121.667 119.914 0.191 0.000 2.479 52 V HA 0.275 4.404 4.120 0.015 0.000 0.281 52 V C 0.681 176.834 176.094 0.099 0.000 1.031 52 V CA 0.809 63.187 62.300 0.129 0.000 1.038 52 V CB 0.931 32.820 31.823 0.109 0.000 0.981 52 V HN 0.531 nan 8.190 nan 0.000 0.478 53 R N 4.699 125.203 120.500 0.006 0.000 2.483 53 R HA 0.386 4.735 4.340 0.015 0.000 0.303 53 R C -1.065 175.136 176.300 -0.165 0.000 0.987 53 R CA -0.548 55.430 56.100 -0.204 0.000 0.881 53 R CB 0.937 31.133 30.300 -0.175 0.000 1.177 53 R HN 0.739 nan 8.270 nan 0.000 0.451 54 N N 3.339 121.916 118.700 -0.205 0.000 2.446 54 N HA 0.104 4.853 4.740 0.015 0.000 0.265 54 N C -1.246 174.290 175.510 0.043 0.000 0.975 54 N CA -0.415 52.614 53.050 -0.034 0.000 0.928 54 N CB 2.173 40.707 38.487 0.078 0.000 1.160 54 N HN 0.607 nan 8.380 nan 0.000 0.495 55 E N 2.796 123.006 120.200 0.016 0.000 2.109 55 E HA 0.205 4.564 4.350 0.015 0.000 0.278 55 E C -1.142 175.512 176.600 0.091 0.000 0.954 55 E CA -0.464 55.967 56.400 0.050 0.000 0.779 55 E CB 0.543 30.232 29.700 -0.020 0.000 1.093 55 E HN 0.337 nan 8.360 nan 0.000 0.401 56 Y N 1.877 122.207 120.300 0.049 0.000 2.341 56 Y HA 0.322 4.881 4.550 0.014 0.000 0.337 56 Y C -0.145 175.890 175.900 0.224 0.000 1.014 56 Y CA -0.647 57.551 58.100 0.163 0.000 1.111 56 Y CB 2.140 40.700 38.460 0.167 0.000 1.194 56 Y HN 0.343 nan 8.280 nan 0.000 0.462 57 S N 3.710 119.632 115.700 0.370 0.000 2.500 57 S HA 0.501 4.980 4.470 0.015 0.000 0.301 57 S C -1.458 173.381 174.600 0.398 0.000 1.092 57 S CA -0.728 57.663 58.200 0.319 0.000 1.030 57 S CB 1.408 64.703 63.200 0.158 0.000 1.031 57 S HN 0.432 nan 8.310 nan 0.000 0.483 58 F N 3.794 123.802 119.950 0.096 0.000 2.415 58 F HA 0.417 4.952 4.527 0.014 0.000 0.348 58 F C 0.447 176.163 175.800 -0.139 0.000 1.119 58 F CA -1.441 56.439 58.000 -0.201 0.000 1.069 58 F CB 1.131 39.946 39.000 -0.309 0.000 1.124 58 F HN 0.683 nan 8.300 nan 0.000 0.472 59 D N 2.554 122.635 120.400 -0.532 0.000 2.368 59 D HA 0.286 4.935 4.640 0.015 0.000 0.218 59 D C 1.392 177.300 176.300 -0.654 0.000 1.112 59 D CA 0.539 54.278 54.000 -0.434 0.000 0.834 59 D CB 0.290 40.948 40.800 -0.237 0.000 0.953 59 D HN 0.826 nan 8.370 nan 0.000 0.505 60 G N 1.640 109.609 108.800 -1.385 0.000 2.490 60 G HA2 -0.375 3.594 3.960 0.015 0.000 0.214 60 G HA3 -0.375 3.594 3.960 0.015 0.000 0.214 60 G C 1.140 175.589 174.900 -0.750 0.000 1.151 60 G CA 0.401 44.910 45.100 -0.986 0.000 0.684 60 G HN 0.580 nan 8.290 nan 0.000 0.518 61 K N 0.688 120.772 120.400 -0.526 0.000 2.329 61 K HA 0.390 4.718 4.320 0.015 0.000 0.198 61 K C 1.132 177.675 176.600 -0.096 0.000 1.085 61 K CA 1.045 57.199 56.287 -0.222 0.000 0.961 61 K CB 0.107 32.533 32.500 -0.123 0.000 0.971 61 K HN 0.700 nan 8.250 nan 0.000 0.502 62 Q N -0.226 119.483 119.800 -0.151 0.000 2.687 62 Q HA 0.436 4.785 4.340 0.015 0.000 0.305 62 Q C -1.291 174.745 176.000 0.061 0.000 1.006 62 Q CA -1.099 54.759 55.803 0.092 0.000 0.763 62 Q CB 1.043 29.889 28.738 0.179 0.000 1.506 62 Q HN -0.014 nan 8.270 nan 0.000 0.459 63 F N 0.185 120.312 119.950 0.295 0.000 2.443 63 F HA 0.526 5.062 4.527 0.015 0.000 0.335 63 F C -0.369 175.482 175.800 0.085 0.000 1.104 63 F CA -0.999 57.166 58.000 0.275 0.000 1.013 63 F CB 2.032 41.276 39.000 0.408 0.000 1.136 63 F HN 0.235 nan 8.300 nan 0.000 0.470 64 V N 4.984 125.023 119.914 0.208 0.000 2.407 64 V HA 0.412 4.541 4.120 0.015 0.000 0.278 64 V C 0.031 176.082 176.094 -0.072 0.000 1.037 64 V CA -0.560 61.761 62.300 0.036 0.000 0.900 64 V CB 1.238 33.073 31.823 0.020 0.000 0.983 64 V HN 0.528 nan 8.190 nan 0.000 0.459 65 I N 4.226 124.664 120.570 -0.220 0.000 2.530 65 I HA 0.509 4.688 4.170 0.015 0.000 0.297 65 I C -0.120 175.873 176.117 -0.206 0.000 1.011 65 I CA -0.505 60.585 61.300 -0.350 0.000 1.107 65 I CB 2.102 39.747 38.000 -0.592 0.000 1.285 65 I HN 0.533 nan 8.210 nan 0.000 0.436 66 E N 4.015 124.137 120.200 -0.130 0.000 2.182 66 E HA 0.399 4.758 4.350 0.015 0.000 0.258 66 E C -1.306 175.284 176.600 -0.016 0.000 0.879 66 E CA -0.448 55.922 56.400 -0.051 0.000 0.754 66 E CB 2.022 31.705 29.700 -0.028 0.000 1.162 66 E HN 0.466 nan 8.360 nan 0.000 0.419 67 S N 1.865 117.594 115.700 0.049 0.000 2.437 67 S HA 0.497 4.975 4.470 0.015 0.000 0.305 67 S C -0.043 174.594 174.600 0.062 0.000 1.109 67 S CA -0.636 57.610 58.200 0.076 0.000 1.099 67 S CB 1.328 64.636 63.200 0.180 0.000 1.004 67 S HN 0.589 nan 8.310 nan 0.000 0.475 68 T N -0.156 114.424 114.554 0.043 0.000 2.901 68 T HA 0.976 5.334 4.350 0.015 0.000 0.293 68 T C 0.035 174.772 174.700 0.062 0.000 1.084 68 T CA -0.474 61.657 62.100 0.052 0.000 1.008 68 T CB 1.906 70.806 68.868 0.053 0.000 1.170 68 T HN 0.971 nan 8.240 nan 0.000 0.509 69 G N 0.108 108.942 108.800 0.056 0.000 2.345 69 G HA2 0.384 4.352 3.960 0.015 0.000 0.285 69 G HA3 0.384 4.352 3.960 0.015 0.000 0.285 69 G C -1.773 173.134 174.900 0.013 0.000 1.297 69 G CA -0.962 44.168 45.100 0.050 0.000 0.875 69 G HN 0.947 nan 8.290 nan 0.000 0.506 70 I N 2.066 122.625 120.570 -0.018 0.000 2.301 70 I HA 0.509 4.688 4.170 0.015 0.000 0.292 70 I C 1.181 177.247 176.117 -0.085 0.000 1.046 70 I CA -0.433 60.840 61.300 -0.045 0.000 1.282 70 I CB 1.123 39.088 38.000 -0.058 0.000 1.409 70 I HN 0.790 nan 8.210 nan 0.000 0.484 71 A N 5.550 128.343 122.820 -0.045 0.000 2.387 71 A HA 0.100 4.429 4.320 0.015 0.000 0.251 71 A C 0.622 178.154 177.584 -0.087 0.000 1.113 71 A CA 0.250 52.265 52.037 -0.037 0.000 0.794 71 A CB 0.024 19.056 19.000 0.054 0.000 1.069 71 A HN 0.707 nan 8.150 nan 0.000 0.506 72 Y N -0.135 120.176 120.300 0.018 0.000 2.333 72 Y HA -0.177 4.376 4.550 0.006 0.000 0.290 72 Y C 1.955 177.862 175.900 0.012 0.000 1.144 72 Y CA 2.025 60.133 58.100 0.014 0.000 1.228 72 Y CB -0.118 38.349 38.460 0.012 0.000 0.985 72 Y HN 0.798 nan 8.280 nan 0.000 0.542 73 D N -1.850 118.633 120.400 0.139 0.000 2.349 73 D HA 0.096 4.744 4.640 0.015 0.000 0.224 73 D C 1.851 178.176 176.300 0.041 0.000 1.029 73 D CA 0.906 54.954 54.000 0.080 0.000 0.879 73 D CB -0.156 40.685 40.800 0.068 0.000 0.906 73 D HN 0.299 nan 8.370 nan 0.000 0.528 74 G N -0.422 108.389 108.800 0.018 0.000 2.194 74 G HA2 -0.260 3.709 3.960 0.015 0.000 0.236 74 G HA3 -0.260 3.709 3.960 0.015 0.000 0.236 74 G C 0.149 175.049 174.900 0.001 0.000 0.987 74 G CA -0.112 44.989 45.100 0.001 0.000 0.635 74 G HN 0.402 nan 8.290 nan 0.000 0.520 75 N N 0.192 118.899 118.700 0.012 0.000 2.493 75 N HA 0.555 5.304 4.740 0.015 0.000 0.275 75 N C 0.661 176.177 175.510 0.010 0.000 1.186 75 N CA -0.320 52.738 53.050 0.013 0.000 0.978 75 N CB 0.928 39.428 38.487 0.022 0.000 1.184 75 N HN 0.277 nan 8.380 nan 0.000 0.487 76 L N 1.127 122.357 121.223 0.012 0.000 2.436 76 L HA 0.310 4.659 4.340 0.015 0.000 0.265 76 L C -0.154 176.730 176.870 0.024 0.000 1.168 76 L CA -0.291 54.558 54.840 0.015 0.000 0.815 76 L CB 0.391 42.459 42.059 0.016 0.000 1.109 76 L HN 0.278 nan 8.230 nan 0.000 0.462 77 L N 3.027 124.268 121.223 0.029 0.000 2.445 77 L HA 0.474 4.823 4.340 0.015 0.000 0.262 77 L C -0.917 175.980 176.870 0.045 0.000 0.974 77 L CA -0.368 54.495 54.840 0.039 0.000 0.822 77 L CB 1.860 43.945 42.059 0.043 0.000 1.339 77 L HN 0.470 nan 8.230 nan 0.000 0.409 78 K N 4.203 124.632 120.400 0.048 0.000 2.292 78 K HA 0.674 5.003 4.320 0.015 0.000 0.257 78 K C -1.226 175.417 176.600 0.071 0.000 0.940 78 K CA -0.745 55.574 56.287 0.053 0.000 0.811 78 K CB 1.181 33.705 32.500 0.039 0.000 1.120 78 K HN 0.599 nan 8.250 nan 0.000 0.428 79 R N 2.809 123.370 120.500 0.102 0.000 2.621 79 R HA 0.353 4.702 4.340 0.015 0.000 0.292 79 R C -0.840 175.539 176.300 0.132 0.000 0.969 79 R CA -1.020 55.174 56.100 0.155 0.000 0.887 79 R CB 1.563 32.010 30.300 0.246 0.000 1.180 79 R HN 0.666 nan 8.270 nan 0.000 0.450 80 N N 0.478 119.215 118.700 0.061 0.000 2.456 80 N HA 0.512 5.260 4.740 0.015 0.000 0.288 80 N C -0.198 175.123 175.510 -0.315 0.000 1.059 80 N CA -0.052 52.952 53.050 -0.078 0.000 0.946 80 N CB 2.199 40.657 38.487 -0.049 0.000 1.150 80 N HN 0.754 nan 8.380 nan 0.000 0.479 81 G N 0.557 109.015 108.800 -0.570 0.000 2.694 81 G HA2 0.647 4.615 3.960 0.015 0.000 0.290 81 G HA3 0.647 4.615 3.960 0.015 0.000 0.290 81 G C -1.149 173.473 174.900 -0.465 0.000 1.386 81 G CA -0.532 43.993 45.100 -0.957 0.000 0.872 81 G HN 0.351 nan 8.290 nan 0.000 0.475 82 K N -0.804 119.400 120.400 -0.327 0.000 2.477 82 K HA 0.645 4.974 4.320 0.015 0.000 0.255 82 K C -1.898 174.671 176.600 -0.050 0.000 0.952 82 K CA -0.855 55.401 56.287 -0.053 0.000 0.826 82 K CB 2.939 35.555 32.500 0.194 0.000 1.331 82 K HN 0.289 nan 8.250 nan 0.000 0.437 83 L N 3.072 124.371 121.223 0.126 0.000 2.441 83 L HA 0.485 4.833 4.340 0.015 0.000 0.270 83 L C -1.888 175.161 176.870 0.299 0.000 0.973 83 L CA -0.294 54.615 54.840 0.116 0.000 0.842 83 L CB 1.015 43.219 42.059 0.242 0.000 1.239 83 L HN 0.646 nan 8.230 nan 0.000 0.406 84 Y N 2.935 123.366 120.300 0.219 0.000 2.597 84 Y HA 0.879 5.438 4.550 0.014 0.000 0.340 84 Y C -2.948 173.076 175.900 0.207 0.000 1.097 84 Y CA -3.309 54.909 58.100 0.197 0.000 1.037 84 Y CB 0.505 39.029 38.460 0.107 0.000 1.305 84 Y HN 0.382 nan 8.280 nan 0.000 0.463 85 P HA -0.015 nan 4.420 nan 0.000 0.267 85 P C -0.295 177.170 177.300 0.275 0.000 1.200 85 P CA -0.069 63.257 63.100 0.376 0.000 0.772 85 P CB 0.553 32.486 31.700 0.388 0.000 0.855 86 N N 3.984 122.745 118.700 0.102 0.000 2.411 86 N HA -0.027 4.722 4.740 0.015 0.000 0.261 86 N C -1.537 174.011 175.510 0.063 0.000 1.248 86 N CA -0.924 52.151 53.050 0.043 0.000 0.885 86 N CB 0.370 38.692 38.487 -0.275 0.000 1.062 86 N HN 0.175 nan 8.380 nan 0.000 0.471 87 P HA 0.008 nan 4.420 nan 0.000 0.230 87 P C 0.239 177.333 177.300 -0.342 0.000 1.158 87 P CA 0.904 63.918 63.100 -0.144 0.000 0.769 87 P CB -0.028 31.515 31.700 -0.260 0.000 0.807 88 F N -1.194 118.741 119.950 -0.025 0.000 2.797 88 F HA 0.335 4.870 4.527 0.014 0.000 0.302 88 F C 1.854 177.605 175.800 -0.081 0.000 1.130 88 F CA 0.633 58.607 58.000 -0.044 0.000 1.387 88 F CB -0.654 38.323 39.000 -0.038 0.000 1.107 88 F HN -0.001 nan 8.300 nan 0.000 0.577 89 G N 0.276 109.075 108.800 -0.002 0.000 2.157 89 G HA2 -0.281 3.687 3.960 0.015 0.000 0.248 89 G HA3 -0.281 3.687 3.960 0.015 0.000 0.248 89 G C 0.142 174.925 174.900 -0.195 0.000 0.979 89 G CA -0.247 44.803 45.100 -0.083 0.000 0.650 89 G HN 0.381 nan 8.290 nan 0.000 0.529 90 E N 1.274 121.339 120.200 -0.226 0.000 2.383 90 E HA 0.339 4.697 4.350 0.015 0.000 0.264 90 E C -1.886 174.348 176.600 -0.610 0.000 1.050 90 E CA -1.242 54.956 56.400 -0.336 0.000 0.896 90 E CB 0.975 30.471 29.700 -0.340 0.000 0.982 90 E HN 0.140 nan 8.360 nan 0.000 0.424 91 P HA 0.074 nan 4.420 nan 0.000 0.220 91 P C -1.525 175.593 177.300 -0.303 0.000 1.806 91 P CA 0.164 62.702 63.100 -0.936 0.000 0.976 91 P CB -0.302 31.022 31.700 -0.628 0.000 1.952 92 H N -0.759 118.197 119.070 -0.191 0.000 2.948 92 H HA 0.598 5.163 4.556 0.015 0.000 0.315 92 H C -1.273 174.189 175.328 0.223 0.000 1.360 92 H CA -1.178 54.964 56.048 0.158 0.000 1.125 92 H CB 0.200 30.012 29.762 0.084 0.000 1.844 92 H HN -0.161 nan 8.280 nan 0.000 0.529 93 L N 0.895 122.363 121.223 0.408 0.000 2.344 93 L HA 0.593 4.942 4.340 0.015 0.000 0.272 93 L C -0.191 176.778 176.870 0.164 0.000 1.035 93 L CA -0.966 54.026 54.840 0.253 0.000 0.807 93 L CB 1.910 44.080 42.059 0.184 0.000 1.237 93 L HN 0.618 nan 8.230 nan 0.000 0.442 94 S N 2.050 117.715 115.700 -0.058 0.000 2.480 94 S HA 0.503 4.982 4.470 0.015 0.000 0.286 94 S C -0.490 173.890 174.600 -0.367 0.000 1.180 94 S CA -0.389 57.674 58.200 -0.230 0.000 1.075 94 S CB 1.476 64.419 63.200 -0.427 0.000 0.996 94 S HN 0.365 nan 8.310 nan 0.000 0.487 95 I N 3.248 123.693 120.570 -0.209 0.000 2.339 95 I HA 0.459 4.638 4.170 0.015 0.000 0.290 95 I C -1.023 175.004 176.117 -0.151 0.000 0.994 95 I CA -0.214 60.995 61.300 -0.153 0.000 1.191 95 I CB 0.983 38.961 38.000 -0.037 0.000 1.343 95 I HN 0.425 nan 8.210 nan 0.000 0.458 96 D N 6.353 126.658 120.400 -0.158 0.000 2.757 96 D HA 0.330 4.979 4.640 0.015 0.000 0.249 96 D C -1.774 174.447 176.300 -0.131 0.000 1.168 96 D CA -0.125 53.825 54.000 -0.082 0.000 0.870 96 D CB 1.043 41.856 40.800 0.021 0.000 1.411 96 D HN 0.298 nan 8.370 nan 0.000 0.525 97 Y N 0.883 121.105 120.300 -0.130 0.000 2.429 97 Y HA 0.257 4.817 4.550 0.017 0.000 0.342 97 Y C 0.713 176.589 175.900 -0.039 0.000 1.004 97 Y CA -0.866 57.180 58.100 -0.089 0.000 1.075 97 Y CB 1.623 40.007 38.460 -0.126 0.000 1.214 97 Y HN 0.279 nan 8.280 nan 0.000 0.455 98 E N 1.932 122.182 120.200 0.085 0.000 2.452 98 E HA -0.033 4.326 4.350 0.015 0.000 0.261 98 E C -0.371 176.293 176.600 0.106 0.000 0.987 98 E CA 0.471 56.915 56.400 0.073 0.000 0.926 98 E CB -0.008 29.721 29.700 0.049 0.000 0.934 98 E HN 0.804 nan 8.360 nan 0.000 0.452 99 N N 1.407 120.163 118.700 0.093 0.000 2.735 99 N HA -0.245 4.504 4.740 0.015 0.000 0.248 99 N C -0.867 174.723 175.510 0.134 0.000 1.083 99 N CA 0.843 53.955 53.050 0.103 0.000 0.703 99 N CB -0.725 37.816 38.487 0.091 0.000 1.005 99 N HN 0.316 nan 8.380 nan 0.000 0.550 100 S N -1.337 114.451 115.700 0.147 0.000 4.185 100 S HA 0.851 5.330 4.470 0.015 0.000 0.278 100 S C -1.403 173.355 174.600 0.264 0.000 1.080 100 S CA -0.455 57.865 58.200 0.201 0.000 1.356 100 S CB 0.576 63.825 63.200 0.082 0.000 1.483 100 S HN 0.272 nan 8.310 nan 0.000 0.715 101 F N 0.116 120.072 119.950 0.009 0.000 2.764 101 F HA 0.988 5.522 4.527 0.011 0.000 0.347 101 F C -0.522 175.279 175.800 0.002 0.000 1.151 101 F CA -1.167 56.828 58.000 -0.008 0.000 1.021 101 F CB 1.088 40.049 39.000 -0.065 0.000 1.438 101 F HN 0.599 nan 8.300 nan 0.000 0.516 102 A N 0.709 123.540 122.820 0.017 0.000 2.355 102 A HA 0.919 5.248 4.320 0.015 0.000 0.317 102 A C -1.089 176.493 177.584 -0.004 0.000 1.094 102 A CA -0.343 51.646 52.037 -0.081 0.000 0.764 102 A CB 0.926 19.944 19.000 0.030 0.000 1.230 102 A HN 1.519 nan 8.150 nan 0.000 0.448 103 A N 2.738 125.502 122.820 -0.093 0.000 2.413 103 A HA 0.952 5.281 4.320 0.015 0.000 0.307 103 A C -3.026 174.552 177.584 -0.010 0.000 1.087 103 A CA -1.949 50.081 52.037 -0.012 0.000 0.750 103 A CB 1.127 20.098 19.000 -0.048 0.000 1.296 103 A HN 0.564 nan 8.150 nan 0.000 0.423 104 P HA 0.410 nan 4.420 nan 0.000 0.271 104 P C -1.047 176.218 177.300 -0.058 0.000 1.216 104 P CA 0.032 63.123 63.100 -0.014 0.000 0.776 104 P CB 0.763 32.322 31.700 -0.234 0.000 0.881 105 L N 3.806 125.024 121.223 -0.008 0.000 2.438 105 L HA 0.485 4.834 4.340 0.015 0.000 0.270 105 L C -1.236 175.653 176.870 0.031 0.000 0.972 105 L CA -0.699 54.135 54.840 -0.010 0.000 0.831 105 L CB 2.239 44.283 42.059 -0.024 0.000 1.273 105 L HN 0.074 nan 8.230 nan 0.000 0.405 106 V N 5.592 125.534 119.914 0.047 0.000 2.715 106 V HA 0.512 4.641 4.120 0.015 0.000 0.310 106 V C -0.133 175.965 176.094 0.007 0.000 1.054 106 V CA -0.524 61.819 62.300 0.073 0.000 0.928 106 V CB 2.124 34.026 31.823 0.131 0.000 1.007 106 V HN 0.586 nan 8.190 nan 0.000 0.437 107 I N 4.466 124.995 120.570 -0.068 0.000 2.307 107 I HA 0.247 4.426 4.170 0.015 0.000 0.287 107 I C 0.955 176.994 176.117 -0.129 0.000 1.054 107 I CA -0.124 61.072 61.300 -0.174 0.000 1.218 107 I CB 1.195 38.994 38.000 -0.335 0.000 1.398 107 I HN 0.574 nan 8.210 nan 0.000 0.475 108 L N 4.672 125.818 121.223 -0.128 0.000 2.217 108 L HA 0.103 4.452 4.340 0.015 0.000 0.211 108 L C 0.782 177.556 176.870 -0.161 0.000 1.107 108 L CA 1.186 55.933 54.840 -0.155 0.000 0.783 108 L CB -0.030 41.863 42.059 -0.276 0.000 0.919 108 L HN 0.631 nan 8.230 nan 0.000 0.442 109 E N -1.385 118.707 120.200 -0.180 0.000 2.422 109 E HA 0.223 4.582 4.350 0.015 0.000 0.289 109 E C -1.342 175.099 176.600 -0.266 0.000 0.985 109 E CA -0.197 56.111 56.400 -0.154 0.000 0.812 109 E CB 1.980 31.657 29.700 -0.039 0.000 1.226 109 E HN -0.203 nan 8.360 nan 0.000 0.419 110 T N 1.658 115.953 114.554 -0.433 0.000 2.982 110 T HA 0.217 4.576 4.350 0.015 0.000 0.321 110 T C -0.884 173.329 174.700 -0.811 0.000 1.229 110 T CA -0.418 61.229 62.100 -0.755 0.000 1.044 110 T CB 1.072 69.507 68.868 -0.723 0.000 1.184 110 T HN 0.570 nan 8.240 nan 0.000 0.477 111 D N 2.298 122.136 120.400 -0.936 0.000 2.369 111 D HA 0.101 4.750 4.640 0.015 0.000 0.211 111 D C 0.727 176.906 176.300 -0.203 0.000 1.077 111 D CA 0.020 53.758 54.000 -0.435 0.000 0.842 111 D CB -0.299 40.360 40.800 -0.235 0.000 0.947 111 D HN 0.697 nan 8.370 nan 0.000 0.509 112 Y N 0.091 120.360 120.300 -0.052 0.000 3.035 112 Y HA -0.382 4.177 4.550 0.015 0.000 0.474 112 Y C 2.094 177.939 175.900 -0.092 0.000 1.222 112 Y CA 1.658 59.797 58.100 0.064 0.000 2.575 112 Y CB -1.947 36.528 38.460 0.025 0.000 0.874 112 Y HN 0.289 nan 8.280 nan 0.000 0.516 113 S N -0.929 114.761 115.700 -0.017 0.000 2.517 113 S HA 0.207 4.686 4.470 0.015 0.000 0.214 113 S C 1.159 175.654 174.600 -0.175 0.000 0.991 113 S CA 0.639 58.772 58.200 -0.111 0.000 0.906 113 S CB 0.258 63.427 63.200 -0.052 0.000 0.789 113 S HN 0.607 nan 8.310 nan 0.000 0.513 114 N N -0.347 118.250 118.700 -0.171 0.000 2.354 114 N HA 0.217 4.966 4.740 0.015 0.000 0.253 114 N C -0.616 174.932 175.510 0.064 0.000 1.096 114 N CA 0.473 53.413 53.050 -0.183 0.000 0.820 114 N CB 1.089 39.247 38.487 -0.549 0.000 1.610 114 N HN 0.610 nan 8.380 nan 0.000 0.501 115 Y N -0.180 120.125 120.300 0.008 0.000 2.615 115 Y HA 0.835 5.394 4.550 0.014 0.000 0.341 115 Y C -1.641 174.315 175.900 0.092 0.000 1.089 115 Y CA -1.548 56.631 58.100 0.132 0.000 1.049 115 Y CB 1.222 39.646 38.460 -0.060 0.000 1.296 115 Y HN -0.009 nan 8.280 nan 0.000 0.470 116 A N 0.646 123.477 122.820 0.019 0.000 2.520 116 A HA 0.723 5.051 4.320 0.015 0.000 0.298 116 A C -1.813 175.745 177.584 -0.044 0.000 1.051 116 A CA -0.702 51.186 52.037 -0.248 0.000 0.690 116 A CB 0.824 19.410 19.000 -0.690 0.000 1.281 116 A HN 1.065 nan 8.150 nan 0.000 0.402 117 c N 2.513 121.072 118.600 -0.067 0.000 2.319 117 c HA 0.739 5.317 4.570 0.015 0.000 0.323 117 c C -0.052 174.018 174.090 -0.032 0.000 1.277 117 c CA -0.678 55.660 56.329 0.014 0.000 1.517 117 c CB -0.813 41.597 42.510 -0.168 0.000 2.206 117 c HN 0.700 nan 8.230 nan 0.000 0.486 118 L N 2.715 124.036 121.223 0.163 0.000 2.333 118 L HA 0.689 5.038 4.340 0.015 0.000 0.269 118 L C -0.916 176.287 176.870 0.555 0.000 1.010 118 L CA -0.743 54.186 54.840 0.149 0.000 0.818 118 L CB 1.446 43.403 42.059 -0.169 0.000 1.306 118 L HN 0.575 nan 8.230 nan 0.000 0.430 119 Y N 0.751 121.201 120.300 0.250 0.000 2.470 119 Y HA 0.585 5.144 4.550 0.015 0.000 0.341 119 Y C -0.828 175.187 175.900 0.192 0.000 1.021 119 Y CA -0.671 57.606 58.100 0.295 0.000 1.025 119 Y CB 2.337 40.955 38.460 0.263 0.000 1.266 119 Y HN 0.579 nan 8.280 nan 0.000 0.448 120 S N 4.861 120.280 115.700 -0.469 0.000 2.547 120 S HA 0.786 5.265 4.470 0.015 0.000 0.281 120 S C -1.803 172.508 174.600 -0.482 0.000 1.118 120 S CA -0.397 57.624 58.200 -0.300 0.000 0.947 120 S CB 0.987 64.220 63.200 0.055 0.000 1.053 120 S HN 0.888 nan 8.310 nan 0.000 0.482 121 c N 5.260 123.667 118.600 -0.322 0.000 2.686 121 c HA 0.859 5.437 4.570 0.015 0.000 0.318 121 c C -1.423 172.618 174.090 -0.080 0.000 1.160 121 c CA -0.548 55.660 56.329 -0.201 0.000 1.396 121 c CB 0.603 42.994 42.510 -0.198 0.000 1.924 121 c HN 0.907 nan 8.230 nan 0.000 0.471 122 I N 4.716 125.256 120.570 -0.050 0.000 2.533 122 I HA 0.552 4.731 4.170 0.015 0.000 0.290 122 I C -0.898 175.065 176.117 -0.256 0.000 1.056 122 I CA -0.016 61.213 61.300 -0.118 0.000 1.057 122 I CB 1.816 39.770 38.000 -0.076 0.000 1.240 122 I HN 0.625 nan 8.210 nan 0.000 0.423 123 D N 6.535 126.797 120.400 -0.229 0.000 2.210 123 D HA 0.228 4.877 4.640 0.015 0.000 0.249 123 D C -0.940 175.160 176.300 -0.333 0.000 1.078 123 D CA 0.334 54.195 54.000 -0.231 0.000 0.875 123 D CB 0.957 41.693 40.800 -0.107 0.000 1.175 123 D HN 0.337 nan 8.370 nan 0.000 0.440 124 Y N 1.112 121.336 120.300 -0.127 0.000 2.374 124 Y HA 0.053 4.611 4.550 0.013 0.000 0.322 124 Y C 1.709 177.483 175.900 -0.211 0.000 1.275 124 Y CA -0.987 56.968 58.100 -0.243 0.000 1.307 124 Y CB 0.515 38.557 38.460 -0.696 0.000 1.282 124 Y HN 0.288 nan 8.280 nan 0.000 0.509 125 N N 0.236 119.015 118.700 0.132 0.000 2.571 125 N HA -0.121 4.628 4.740 0.015 0.000 0.189 125 N C 0.046 175.660 175.510 0.174 0.000 1.154 125 N CA 0.631 53.760 53.050 0.132 0.000 0.907 125 N CB -0.842 37.741 38.487 0.160 0.000 0.977 125 N HN 0.587 nan 8.380 nan 0.000 0.449 126 F N -3.284 116.770 119.950 0.173 0.000 2.708 126 F HA 0.658 5.193 4.527 0.013 0.000 0.300 126 F C 1.156 177.103 175.800 0.244 0.000 1.118 126 F CA -0.717 57.364 58.000 0.136 0.000 1.307 126 F CB 0.102 39.121 39.000 0.032 0.000 0.986 126 F HN 0.009 nan 8.300 nan 0.000 0.522 127 G N -0.219 108.655 108.800 0.123 0.000 2.136 127 G HA2 -0.290 3.679 3.960 0.015 0.000 0.242 127 G HA3 -0.290 3.679 3.960 0.015 0.000 0.242 127 G C -0.501 174.470 174.900 0.117 0.000 0.989 127 G CA 0.223 45.404 45.100 0.135 0.000 0.682 127 G HN 0.456 nan 8.290 nan 0.000 0.522 128 Y N 0.299 120.490 120.300 -0.182 0.000 2.662 128 Y HA 0.810 5.369 4.550 0.015 0.000 0.335 128 Y C 0.618 176.536 175.900 0.031 0.000 1.066 128 Y CA -0.714 57.338 58.100 -0.080 0.000 1.116 128 Y CB 1.524 39.915 38.460 -0.116 0.000 1.308 128 Y HN 0.425 nan 8.280 nan 0.000 0.502 129 H N -1.967 117.222 119.070 0.200 0.000 2.985 129 H HA 0.723 5.288 4.556 0.015 0.000 0.360 129 H C -1.770 173.621 175.328 0.104 0.000 1.221 129 H CA -1.074 54.979 56.048 0.008 0.000 1.121 129 H CB 1.784 31.504 29.762 -0.070 0.000 1.854 129 H HN 0.436 nan 8.280 nan 0.000 0.551 130 S N 1.479 117.187 115.700 0.013 0.000 2.519 130 S HA 0.306 4.785 4.470 0.015 0.000 0.309 130 S C -1.119 173.375 174.600 -0.176 0.000 1.100 130 S CA -0.724 57.464 58.200 -0.020 0.000 1.059 130 S CB 1.130 64.478 63.200 0.246 0.000 1.008 130 S HN 0.714 nan 8.310 nan 0.000 0.478 131 D N 0.749 120.932 120.400 -0.362 0.000 2.419 131 D HA 0.675 5.324 4.640 0.015 0.000 0.234 131 D C -1.138 174.621 176.300 -0.902 0.000 1.014 131 D CA -0.591 53.160 54.000 -0.416 0.000 0.919 131 D CB 0.533 41.299 40.800 -0.057 0.000 1.366 131 D HN 0.274 nan 8.370 nan 0.000 0.490 132 F N -0.067 119.803 119.950 -0.133 0.000 2.547 132 F HA 0.579 5.114 4.527 0.014 0.000 0.316 132 F C -0.131 175.533 175.800 -0.226 0.000 1.121 132 F CA -0.682 57.195 58.000 -0.205 0.000 0.911 132 F CB 2.595 41.538 39.000 -0.094 0.000 1.179 132 F HN 0.189 nan 8.300 nan 0.000 0.443 133 S N 2.746 118.256 115.700 -0.317 0.000 2.542 133 S HA 0.842 5.320 4.470 0.015 0.000 0.293 133 S C -1.432 172.941 174.600 -0.379 0.000 1.089 133 S CA -0.640 57.457 58.200 -0.172 0.000 0.961 133 S CB 1.417 64.323 63.200 -0.490 0.000 1.062 133 S HN 0.345 nan 8.310 nan 0.000 0.483 134 F N 0.918 121.063 119.950 0.325 0.000 2.599 134 F HA 0.615 5.149 4.527 0.012 0.000 0.311 134 F C -0.448 175.589 175.800 0.395 0.000 1.076 134 F CA -0.970 57.239 58.000 0.349 0.000 0.937 134 F CB 1.046 40.141 39.000 0.158 0.000 1.282 134 F HN 0.305 nan 8.300 nan 0.000 0.460 135 I N 3.009 123.949 120.570 0.616 0.000 2.362 135 I HA 0.366 4.545 4.170 0.015 0.000 0.289 135 I C -1.170 175.352 176.117 0.675 0.000 0.994 135 I CA -0.520 61.083 61.300 0.504 0.000 1.158 135 I CB 1.098 39.327 38.000 0.380 0.000 1.315 135 I HN 0.286 nan 8.210 nan 0.000 0.451 136 F N 3.590 123.684 119.950 0.242 0.000 2.458 136 F HA 0.565 5.100 4.527 0.013 0.000 0.330 136 F C 0.527 176.516 175.800 0.314 0.000 1.082 136 F CA -1.194 56.926 58.000 0.201 0.000 0.995 136 F CB 1.991 40.876 39.000 -0.192 0.000 1.170 136 F HN 0.274 nan 8.300 nan 0.000 0.478 137 S N 1.967 118.016 115.700 0.581 0.000 2.542 137 S HA 0.466 4.945 4.470 0.015 0.000 0.293 137 S C 0.851 175.723 174.600 0.452 0.000 1.089 137 S CA -0.719 57.757 58.200 0.460 0.000 0.961 137 S CB 1.329 64.687 63.200 0.262 0.000 1.062 137 S HN 0.568 nan 8.310 nan 0.000 0.483 138 R N 1.280 121.885 120.500 0.175 0.000 2.235 138 R HA 0.088 4.436 4.340 0.015 0.000 0.213 138 R C 0.833 177.170 176.300 0.062 0.000 1.059 138 R CA 0.625 56.680 56.100 -0.075 0.000 0.997 138 R CB -0.810 29.311 30.300 -0.297 0.000 0.884 138 R HN 0.736 nan 8.270 nan 0.000 0.462 139 S N -1.749 113.955 115.700 0.007 0.000 2.806 139 S HA 0.621 5.099 4.470 0.015 0.000 0.315 139 S C 0.890 175.243 174.600 -0.411 0.000 1.127 139 S CA -0.321 57.740 58.200 -0.231 0.000 0.918 139 S CB 1.564 64.683 63.200 -0.134 0.000 1.240 139 S HN 0.015 nan 8.310 nan 0.000 0.552 140 A N 0.367 122.888 122.820 -0.499 0.000 2.014 140 A HA 0.183 4.512 4.320 0.015 0.000 0.218 140 A C 0.654 178.263 177.584 0.042 0.000 1.163 140 A CA 0.662 52.518 52.037 -0.302 0.000 0.652 140 A CB -0.986 17.918 19.000 -0.160 0.000 0.808 140 A HN 0.792 nan 8.150 nan 0.000 0.449 141 N N -2.095 116.633 118.700 0.046 0.000 2.457 141 N HA 0.636 5.384 4.740 0.015 0.000 0.290 141 N C -1.499 174.040 175.510 0.048 0.000 1.232 141 N CA -0.617 52.524 53.050 0.153 0.000 0.852 141 N CB 1.654 40.204 38.487 0.105 0.000 1.313 141 N HN 0.140 nan 8.380 nan 0.000 0.522 142 L N 0.955 122.129 121.223 -0.082 0.000 2.470 142 L HA 0.654 5.002 4.340 0.015 0.000 0.268 142 L C -0.977 175.803 176.870 -0.150 0.000 0.964 142 L CA -0.508 54.189 54.840 -0.238 0.000 0.839 142 L CB 1.356 42.951 42.059 -0.774 0.000 1.276 142 L HN 0.696 nan 8.230 nan 0.000 0.403 143 A N 2.888 125.715 122.820 0.012 0.000 2.425 143 A HA 0.280 4.609 4.320 0.015 0.000 0.242 143 A C 0.763 178.261 177.584 -0.143 0.000 1.077 143 A CA 0.135 52.141 52.037 -0.051 0.000 0.781 143 A CB 0.044 18.996 19.000 -0.080 0.000 1.020 143 A HN 0.859 nan 8.150 nan 0.000 0.494 144 D N 0.095 120.414 120.400 -0.134 0.000 2.133 144 D HA -0.214 4.435 4.640 0.015 0.000 0.195 144 D C 1.829 178.006 176.300 -0.206 0.000 0.997 144 D CA 1.943 55.866 54.000 -0.128 0.000 0.840 144 D CB -0.234 40.518 40.800 -0.081 0.000 0.947 144 D HN 0.795 nan 8.370 nan 0.000 0.452 145 Q N -0.480 119.127 119.800 -0.321 0.000 2.181 145 Q HA -0.212 4.136 4.340 0.015 0.000 0.205 145 Q C 1.694 177.415 176.000 -0.466 0.000 0.980 145 Q CA 1.252 56.809 55.803 -0.411 0.000 0.862 145 Q CB -0.064 28.352 28.738 -0.536 0.000 0.905 145 Q HN 0.360 nan 8.270 nan 0.000 0.429 146 Y N -0.610 119.525 120.300 -0.274 0.000 2.286 146 Y HA -0.082 4.477 4.550 0.014 0.000 0.293 146 Y C 2.376 177.991 175.900 -0.475 0.000 1.124 146 Y CA 0.538 58.334 58.100 -0.506 0.000 1.178 146 Y CB -0.548 37.652 38.460 -0.434 0.000 1.010 146 Y HN -0.078 nan 8.280 nan 0.000 0.536 147 V N 0.449 120.252 119.914 -0.185 0.000 2.332 147 V HA -0.320 3.808 4.120 0.015 0.000 0.248 147 V C 2.126 178.145 176.094 -0.124 0.000 1.055 147 V CA 2.001 64.208 62.300 -0.156 0.000 1.038 147 V CB -0.574 31.185 31.823 -0.107 0.000 0.651 147 V HN 0.344 nan 8.190 nan 0.000 0.450 148 K N -0.256 120.064 120.400 -0.134 0.000 2.148 148 K HA -0.147 4.182 4.320 0.015 0.000 0.204 148 K C 2.221 178.758 176.600 -0.106 0.000 1.050 148 K CA 1.129 57.356 56.287 -0.100 0.000 0.942 148 K CB -0.149 32.294 32.500 -0.093 0.000 0.724 148 K HN 0.440 nan 8.250 nan 0.000 0.446 149 K N 0.174 120.470 120.400 -0.174 0.000 2.057 149 K HA -0.101 4.227 4.320 0.015 0.000 0.206 149 K C 2.229 178.759 176.600 -0.116 0.000 1.050 149 K CA 1.223 57.416 56.287 -0.156 0.000 0.935 149 K CB -0.173 32.174 32.500 -0.254 0.000 0.715 149 K HN 0.152 nan 8.250 nan 0.000 0.439 150 c N 1.653 120.176 118.600 -0.127 0.000 2.429 150 c HA -0.087 4.491 4.570 0.015 0.000 0.277 150 c C 2.364 176.491 174.090 0.060 0.000 1.262 150 c CA 0.854 57.160 56.329 -0.039 0.000 1.733 150 c CB -0.711 41.839 42.510 0.066 0.000 2.010 150 c HN 0.503 nan 8.230 nan 0.000 0.483 151 E N 1.067 121.298 120.200 0.052 0.000 2.085 151 E HA -0.199 4.159 4.350 0.015 0.000 0.194 151 E C 2.328 178.988 176.600 0.100 0.000 0.994 151 E CA 1.459 57.927 56.400 0.113 0.000 0.801 151 E CB -0.336 29.393 29.700 0.047 0.000 0.743 151 E HN 0.704 nan 8.360 nan 0.000 0.453 152 A N 1.624 124.456 122.820 0.020 0.000 1.930 152 A HA -0.025 4.304 4.320 0.015 0.000 0.217 152 A C 2.414 179.983 177.584 -0.026 0.000 1.175 152 A CA 1.525 53.563 52.037 0.001 0.000 0.627 152 A CB -0.475 18.512 19.000 -0.022 0.000 0.815 152 A HN 0.282 nan 8.150 nan 0.000 0.443 153 A N -1.181 121.581 122.820 -0.096 0.000 1.930 153 A HA 0.093 4.422 4.320 0.015 0.000 0.217 153 A C 1.889 179.334 177.584 -0.232 0.000 1.175 153 A CA 1.372 53.285 52.037 -0.206 0.000 0.627 153 A CB -0.640 18.160 19.000 -0.333 0.000 0.815 153 A HN 0.433 nan 8.150 nan 0.000 0.443 154 F N 0.297 120.246 119.950 -0.002 0.000 2.163 154 F HA -0.019 4.518 4.527 0.016 0.000 0.297 154 F C 2.244 178.035 175.800 -0.014 0.000 1.094 154 F CA 1.457 59.456 58.000 -0.001 0.000 1.290 154 F CB -0.360 38.725 39.000 0.142 0.000 1.017 154 F HN 0.089 nan 8.300 nan 0.000 0.483 155 K N 0.075 120.582 120.400 0.178 0.000 2.074 155 K HA -0.269 4.059 4.320 0.015 0.000 0.209 155 K C 1.834 178.455 176.600 0.034 0.000 1.048 155 K CA 1.733 58.076 56.287 0.093 0.000 0.926 155 K CB -0.519 32.024 32.500 0.071 0.000 0.713 155 K HN 0.164 nan 8.250 nan 0.000 0.444 156 N N 1.662 120.365 118.700 0.004 0.000 2.205 156 N HA -0.163 4.586 4.740 0.015 0.000 0.186 156 N C 1.442 176.927 175.510 -0.042 0.000 1.015 156 N CA 1.225 54.260 53.050 -0.026 0.000 0.862 156 N CB -0.050 38.407 38.487 -0.051 0.000 0.986 156 N HN 0.328 nan 8.380 nan 0.000 0.429 157 I N -4.354 116.180 120.570 -0.060 0.000 3.904 157 I HA 0.332 4.510 4.170 0.015 0.000 0.333 157 I C -0.418 175.670 176.117 -0.049 0.000 1.361 157 I CA -0.177 61.068 61.300 -0.093 0.000 1.116 157 I CB -0.170 37.701 38.000 -0.214 0.000 1.028 157 I HN -0.108 nan 8.210 nan 0.000 0.398 158 N N 0.451 119.150 118.700 -0.002 0.000 2.776 158 N HA -0.125 4.623 4.740 0.015 0.000 0.249 158 N C -0.222 175.317 175.510 0.049 0.000 1.111 158 N CA 0.634 53.698 53.050 0.022 0.000 0.711 158 N CB -1.747 36.747 38.487 0.011 0.000 1.065 158 N HN 0.323 nan 8.380 nan 0.000 0.556 159 V N 1.010 120.968 119.914 0.073 0.000 2.583 159 V HA 0.075 4.204 4.120 0.015 0.000 0.287 159 V C 0.831 176.970 176.094 0.075 0.000 1.051 159 V CA -0.439 61.913 62.300 0.087 0.000 1.010 159 V CB 1.573 33.468 31.823 0.121 0.000 0.988 159 V HN 0.129 nan 8.190 nan 0.000 0.478 160 D N 3.676 124.094 120.400 0.030 0.000 2.374 160 D HA 0.039 4.688 4.640 0.015 0.000 0.240 160 D C 1.432 177.752 176.300 0.034 0.000 1.229 160 D CA 0.107 54.125 54.000 0.030 0.000 0.895 160 D CB 1.281 42.083 40.800 0.003 0.000 1.046 160 D HN 0.735 nan 8.370 nan 0.000 0.498 161 T N -0.318 114.310 114.554 0.124 0.000 3.098 161 T HA -0.172 4.186 4.350 0.015 0.000 0.266 161 T C 1.699 176.544 174.700 0.242 0.000 1.145 161 T CA 1.244 63.504 62.100 0.266 0.000 1.092 161 T CB -0.531 68.504 68.868 0.278 0.000 0.908 161 T HN 0.414 nan 8.240 nan 0.000 0.526 162 T N 0.032 114.653 114.554 0.112 0.000 3.035 162 T HA 0.020 4.378 4.350 0.015 0.000 0.268 162 T C 1.910 176.638 174.700 0.046 0.000 1.109 162 T CA 0.241 62.391 62.100 0.084 0.000 1.119 162 T CB -0.449 68.447 68.868 0.047 0.000 0.900 162 T HN 0.431 nan 8.240 nan 0.000 0.503 163 R N -0.311 120.170 120.500 -0.032 0.000 2.285 163 R HA 0.185 4.534 4.340 0.015 0.000 0.213 163 R C -0.223 175.965 176.300 -0.185 0.000 1.068 163 R CA 0.204 56.225 56.100 -0.132 0.000 1.004 163 R CB -0.368 29.789 30.300 -0.239 0.000 0.873 163 R HN 0.389 nan 8.270 nan 0.000 0.467 164 F N 0.254 120.172 119.950 -0.052 0.000 2.443 164 F HA 0.104 4.640 4.527 0.015 0.000 0.353 164 F C 0.459 176.244 175.800 -0.025 0.000 1.101 164 F CA -0.182 57.787 58.000 -0.052 0.000 1.226 164 F CB 0.842 39.823 39.000 -0.032 0.000 1.140 164 F HN -0.328 nan 8.300 nan 0.000 0.557 165 V N 4.148 124.153 119.914 0.152 0.000 2.555 165 V HA 0.290 4.419 4.120 0.015 0.000 0.302 165 V C -0.076 176.054 176.094 0.059 0.000 1.038 165 V CA -1.412 60.938 62.300 0.084 0.000 0.887 165 V CB 1.797 33.648 31.823 0.047 0.000 0.991 165 V HN 0.582 nan 8.190 nan 0.000 0.434 166 K N 1.951 122.334 120.400 -0.027 0.000 2.270 166 K HA 0.379 4.707 4.320 0.015 0.000 0.276 166 K C -0.080 176.455 176.600 -0.109 0.000 1.023 166 K CA -0.203 55.981 56.287 -0.172 0.000 0.955 166 K CB 0.804 33.153 32.500 -0.251 0.000 0.975 166 K HN 0.800 nan 8.250 nan 0.000 0.471 167 T N 2.149 116.631 114.554 -0.120 0.000 2.922 167 T HA 0.169 4.528 4.350 0.015 0.000 0.285 167 T C -0.486 174.191 174.700 -0.038 0.000 1.005 167 T CA -0.713 61.370 62.100 -0.028 0.000 1.061 167 T CB 1.274 70.174 68.868 0.053 0.000 1.007 167 T HN 0.282 nan 8.240 nan 0.000 0.502 168 V N 4.558 124.466 119.914 -0.010 0.000 2.479 168 V HA 0.214 4.343 4.120 0.015 0.000 0.281 168 V C 0.212 176.333 176.094 0.045 0.000 1.031 168 V CA 0.213 62.511 62.300 -0.003 0.000 1.038 168 V CB 0.450 32.262 31.823 -0.018 0.000 0.981 168 V HN 0.729 nan 8.190 nan 0.000 0.478 169 Q N 2.527 122.365 119.800 0.063 0.000 2.553 169 Q HA 0.762 5.111 4.340 0.015 0.000 0.293 169 Q C 0.226 176.286 176.000 0.100 0.000 1.038 169 Q CA 0.127 56.018 55.803 0.147 0.000 0.777 169 Q CB 2.642 31.502 28.738 0.203 0.000 1.487 169 Q HN 0.979 nan 8.270 nan 0.000 0.426 170 G N 0.413 109.303 108.800 0.151 0.000 2.384 170 G HA2 -0.251 3.717 3.960 0.015 0.000 0.200 170 G HA3 -0.251 3.717 3.960 0.015 0.000 0.200 170 G C 0.697 175.594 174.900 -0.004 0.000 1.205 170 G CA 0.533 45.697 45.100 0.107 0.000 1.116 170 G HN 0.820 nan 8.290 nan 0.000 0.547 171 S N -0.184 115.517 115.700 0.002 0.000 2.380 171 S HA -0.213 4.265 4.470 0.015 0.000 0.229 171 S C 2.333 176.888 174.600 -0.076 0.000 1.050 171 S CA 3.072 61.259 58.200 -0.022 0.000 1.100 171 S CB -1.067 62.130 63.200 -0.005 0.000 0.984 171 S HN 1.767 nan 8.310 nan 0.000 0.434 172 S N 0.839 116.494 115.700 -0.075 0.000 2.528 172 S HA 0.035 4.513 4.470 0.015 0.000 0.244 172 S C 0.852 175.351 174.600 -0.167 0.000 0.982 172 S CA 0.629 58.773 58.200 -0.093 0.000 0.953 172 S CB -1.033 62.129 63.200 -0.063 0.000 0.754 172 S HN 0.613 nan 8.310 nan 0.000 0.529 173 c N 3.712 122.126 118.600 -0.311 0.000 2.452 173 c HA 0.360 4.939 4.570 0.015 0.000 0.379 173 c C -1.721 172.059 174.090 -0.517 0.000 1.275 173 c CA -1.653 54.369 56.329 -0.512 0.000 2.056 173 c CB 0.500 42.369 42.510 -1.068 0.000 2.506 173 c HN 0.306 nan 8.230 nan 0.000 0.560 174 P HA 0.135 nan 4.420 nan 0.000 0.212 174 P C 0.058 177.346 177.300 -0.019 0.000 1.816 174 P CA 0.012 63.033 63.100 -0.132 0.000 0.944 174 P CB -0.237 31.424 31.700 -0.065 0.000 1.896 175 Y N 0.529 120.859 120.300 0.051 0.000 2.207 175 Y HA -0.190 4.369 4.550 0.015 0.000 0.287 175 Y C 2.115 178.042 175.900 0.045 0.000 1.156 175 Y CA 1.163 59.304 58.100 0.068 0.000 1.182 175 Y CB -1.092 37.434 38.460 0.111 0.000 0.979 175 Y HN 0.174 nan 8.280 nan 0.000 0.521 176 D N -0.933 119.574 120.400 0.178 0.000 2.144 176 D HA -0.120 4.528 4.640 0.015 0.000 0.199 176 D C 1.924 178.271 176.300 0.078 0.000 0.984 176 D CA 1.788 55.855 54.000 0.110 0.000 0.834 176 D CB -0.212 40.637 40.800 0.081 0.000 0.955 176 D HN 0.343 nan 8.370 nan 0.000 0.465 177 T N 0.989 115.582 114.554 0.064 0.000 2.896 177 T HA -0.094 4.265 4.350 0.015 0.000 0.263 177 T C 1.995 176.727 174.700 0.053 0.000 1.050 177 T CA 0.683 62.810 62.100 0.045 0.000 1.140 177 T CB -0.050 68.835 68.868 0.028 0.000 0.877 177 T HN 0.196 nan 8.240 nan 0.000 0.457 178 Q N 0.990 120.836 119.800 0.077 0.000 2.112 178 Q HA -0.105 4.243 4.340 0.015 0.000 0.206 178 Q C 2.245 178.283 176.000 0.064 0.000 0.987 178 Q CA 1.250 57.102 55.803 0.082 0.000 0.858 178 Q CB -0.188 28.631 28.738 0.135 0.000 0.905 178 Q HN 0.433 nan 8.270 nan 0.000 0.420 179 K N -0.454 119.988 120.400 0.069 0.000 2.360 179 K HA -0.101 4.228 4.320 0.015 0.000 0.201 179 K C 1.713 178.331 176.600 0.030 0.000 1.046 179 K CA 1.075 57.388 56.287 0.042 0.000 0.940 179 K CB 0.024 32.550 32.500 0.043 0.000 0.748 179 K HN 0.085 nan 8.250 nan 0.000 0.465 180 T N 0.694 115.267 114.554 0.033 0.000 3.037 180 T HA 0.174 4.532 4.350 0.015 0.000 0.251 180 T C 0.710 175.423 174.700 0.021 0.000 1.079 180 T CA -0.121 61.993 62.100 0.025 0.000 1.067 180 T CB 0.220 69.104 68.868 0.026 0.000 0.948 180 T HN -0.011 nan 8.240 nan 0.000 0.496 181 L N 0.000 121.238 121.223 0.025 0.000 2.949 181 L HA 0.000 4.349 4.340 0.015 0.000 0.249 181 L CA 0.000 54.853 54.840 0.022 0.000 0.813 181 L CB 0.000 42.075 42.059 0.027 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502