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 2vho_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK DATA SEQUENCE S 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.602 176.600 0.004 0.000 1.382 9 E CA 0.000 56.403 56.400 0.005 0.000 0.976 9 E CB 0.000 29.703 29.700 0.006 0.000 0.812 10 L N 1.692 122.916 121.223 0.002 0.000 2.623 10 L HA 0.100 4.440 4.340 0.000 0.000 0.281 10 L C 0.620 177.491 176.870 0.003 0.000 1.150 10 L CA 0.418 55.258 54.840 0.001 0.000 0.965 10 L CB -0.276 41.783 42.059 -0.001 0.000 1.303 10 L HN 0.446 nan 8.230 nan 0.000 0.467 11 Q N 3.509 123.311 119.800 0.004 0.000 2.322 11 Q HA 0.419 4.759 4.340 0.000 0.000 0.265 11 Q C -1.090 174.914 176.000 0.006 0.000 0.985 11 Q CA -0.612 55.194 55.803 0.006 0.000 0.849 11 Q CB 1.519 30.262 28.738 0.009 0.000 1.274 11 Q HN 0.529 nan 8.270 nan 0.000 0.449 12 E N 2.880 123.084 120.200 0.006 0.000 2.266 12 E HA 0.446 4.796 4.350 0.000 0.000 0.268 12 E C -1.457 175.147 176.600 0.007 0.000 0.879 12 E CA -0.913 55.491 56.400 0.008 0.000 0.762 12 E CB 2.433 32.137 29.700 0.008 0.000 1.199 12 E HN 0.297 nan 8.360 nan 0.000 0.422 13 K N 2.764 123.169 120.400 0.008 0.000 2.375 13 K HA 0.405 4.725 4.320 0.000 0.000 0.249 13 K C -1.277 175.326 176.600 0.005 0.000 0.942 13 K CA -0.769 55.522 56.287 0.006 0.000 0.806 13 K CB 1.583 34.086 32.500 0.005 0.000 1.227 13 K HN 0.352 nan 8.250 nan 0.000 0.430 14 L N 5.366 126.589 121.223 0.000 0.000 2.360 14 L HA 0.284 4.624 4.340 0.000 0.000 0.271 14 L C 0.916 177.780 176.870 -0.010 0.000 1.057 14 L CA -0.356 54.482 54.840 -0.004 0.000 0.803 14 L CB 1.262 43.318 42.059 -0.006 0.000 1.207 14 L HN 0.763 nan 8.230 nan 0.000 0.445 15 I N 1.688 122.247 120.570 -0.019 0.000 3.284 15 I HA 0.321 4.491 4.170 0.000 0.000 0.231 15 I C 0.723 176.825 176.117 -0.025 0.000 1.041 15 I CA 0.465 61.750 61.300 -0.024 0.000 1.478 15 I CB -0.648 37.329 38.000 -0.037 0.000 1.340 15 I HN 0.618 nan 8.210 nan 0.000 0.449 16 A N 0.040 122.838 122.820 -0.038 0.000 2.557 16 A HA 0.690 5.010 4.320 0.000 0.000 0.292 16 A C -1.506 176.058 177.584 -0.034 0.000 1.139 16 A CA -0.374 51.646 52.037 -0.027 0.000 0.665 16 A CB 1.880 20.867 19.000 -0.023 0.000 1.285 16 A HN 0.062 nan 8.150 nan 0.000 0.433 17 V N 0.373 120.284 119.914 -0.004 0.000 2.925 17 V HA 0.615 4.735 4.120 0.000 0.000 0.311 17 V C -0.983 175.135 176.094 0.040 0.000 1.104 17 V CA -0.697 61.615 62.300 0.021 0.000 0.954 17 V CB 2.170 34.037 31.823 0.073 0.000 1.022 17 V HN 1.056 nan 8.190 nan 0.000 0.427 18 N N 2.870 121.597 118.700 0.045 0.000 2.502 18 N HA 0.559 5.299 4.740 0.000 0.000 0.280 18 N C 0.603 176.129 175.510 0.027 0.000 1.223 18 N CA -0.653 52.418 53.050 0.036 0.000 0.966 18 N CB 1.012 39.519 38.487 0.032 0.000 1.203 18 N HN 0.683 nan 8.380 nan 0.000 0.565 19 R N 0.068 120.548 120.500 -0.034 0.000 2.189 19 R HA 0.216 4.556 4.340 0.000 0.000 0.203 19 R C -0.643 175.555 176.300 -0.169 0.000 1.012 19 R CA 0.144 56.141 56.100 -0.171 0.000 1.015 19 R CB 0.174 30.372 30.300 -0.171 0.000 0.938 19 R HN 0.375 nan 8.270 nan 0.000 0.472 20 V N 2.330 122.218 119.914 -0.044 0.000 4.591 20 V HA -0.257 3.863 4.120 0.000 0.000 0.449 20 V C -0.471 175.614 176.094 -0.014 0.000 0.685 20 V CA 1.203 63.498 62.300 -0.008 0.000 1.751 20 V CB -1.421 30.421 31.823 0.031 0.000 2.089 20 V HN 0.602 nan 8.190 nan 0.000 0.491 21 S N 4.138 119.843 115.700 0.008 0.000 2.634 21 S HA 0.885 5.355 4.470 0.000 0.000 0.296 21 S C -0.885 173.655 174.600 -0.099 0.000 1.104 21 S CA -0.900 57.278 58.200 -0.037 0.000 0.920 21 S CB 3.049 66.291 63.200 0.069 0.000 1.111 21 S HN 0.778 nan 8.310 nan 0.000 0.493 22 K N 0.471 120.759 120.400 -0.187 0.000 2.316 22 K HA 0.624 4.944 4.320 0.000 0.000 0.251 22 K C -1.438 175.052 176.600 -0.182 0.000 0.934 22 K CA -0.452 55.749 56.287 -0.144 0.000 0.802 22 K CB 1.894 34.327 32.500 -0.111 0.000 1.171 22 K HN 0.822 nan 8.250 nan 0.000 0.426 23 T N 1.964 116.445 114.554 -0.121 0.000 2.812 23 T HA 0.555 4.905 4.350 0.000 0.000 0.282 23 T C -1.138 173.514 174.700 -0.079 0.000 0.990 23 T CA -0.774 61.260 62.100 -0.111 0.000 0.960 23 T CB 1.331 70.152 68.868 -0.079 0.000 0.948 23 T HN 0.480 nan 8.240 nan 0.000 0.438 24 V N 2.100 121.967 119.914 -0.078 0.000 3.216 24 V HA 0.629 4.749 4.120 0.000 0.000 0.273 24 V C -0.562 175.503 176.094 -0.049 0.000 1.664 24 V CA -0.819 61.447 62.300 -0.055 0.000 1.021 24 V CB 1.820 33.612 31.823 -0.051 0.000 1.250 24 V HN 0.779 nan 8.190 nan 0.000 0.463 25 K N 2.228 122.608 120.400 -0.035 0.000 1.931 25 K HA -0.235 4.085 4.320 0.000 0.000 0.126 25 K C 1.405 177.989 176.600 -0.026 0.000 1.372 25 K CA 3.046 59.316 56.287 -0.027 0.000 0.483 25 K CB -1.871 30.614 32.500 -0.026 0.000 0.562 25 K HN 2.180 nan 8.250 nan 0.000 0.923 26 G N -0.609 108.177 108.800 -0.023 0.000 2.574 26 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 26 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 26 G C 1.149 176.037 174.900 -0.021 0.000 1.173 26 G CA 2.453 47.543 45.100 -0.018 0.000 0.772 26 G HN 0.927 nan 8.290 nan 0.000 0.585 27 G N -1.417 107.361 108.800 -0.036 0.000 3.400 27 G HA2 0.531 4.491 3.960 0.000 0.000 0.167 27 G HA3 0.531 4.491 3.960 0.000 0.000 0.167 27 G C -0.736 174.111 174.900 -0.089 0.000 1.196 27 G CA 0.073 45.148 45.100 -0.043 0.000 1.174 27 G HN 0.543 nan 8.290 nan 0.000 0.681 28 R N -0.092 120.320 120.500 -0.146 0.000 2.651 28 R HA 0.618 4.958 4.340 0.000 0.000 0.278 28 R C -0.689 175.256 176.300 -0.591 0.000 1.010 28 R CA -0.730 55.191 56.100 -0.300 0.000 0.896 28 R CB 1.722 31.865 30.300 -0.261 0.000 1.211 28 R HN 0.691 nan 8.270 nan 0.000 0.456 29 I N -0.840 119.323 120.570 -0.679 0.000 3.205 29 I HA 0.699 4.869 4.170 0.000 0.000 0.310 29 I C -1.196 174.232 176.117 -1.148 0.000 1.089 29 I CA -1.148 59.708 61.300 -0.739 0.000 1.023 29 I CB 1.658 39.486 38.000 -0.287 0.000 1.269 29 I HN 0.478 nan 8.210 nan 0.000 0.512 30 F N 0.561 120.478 119.950 -0.055 0.000 2.588 30 F HA 0.436 4.963 4.527 0.000 0.000 0.318 30 F C -0.178 175.528 175.800 -0.156 0.000 1.155 30 F CA -0.630 57.270 58.000 -0.167 0.000 0.967 30 F CB 2.031 40.875 39.000 -0.259 0.000 1.236 30 F HN 0.496 nan 8.300 nan 0.000 0.455 31 S N 4.266 119.946 115.700 -0.034 0.000 2.707 31 S HA 0.665 5.135 4.470 0.000 0.000 0.312 31 S C -0.841 173.769 174.600 0.016 0.000 1.116 31 S CA -0.488 57.752 58.200 0.066 0.000 1.078 31 S CB 0.083 63.333 63.200 0.083 0.000 0.997 31 S HN 0.428 nan 8.310 nan 0.000 0.477 32 F N 2.514 122.528 119.950 0.108 0.000 2.406 32 F HA 0.382 4.909 4.527 0.000 0.000 0.327 32 F C 1.991 177.850 175.800 0.098 0.000 1.153 32 F CA -0.119 57.932 58.000 0.086 0.000 1.218 32 F CB 1.123 40.157 39.000 0.056 0.000 1.215 32 F HN 0.703 nan 8.300 nan 0.000 0.570 33 T N -0.794 113.917 114.554 0.261 0.000 3.361 33 T HA 0.584 4.934 4.350 0.000 0.000 0.241 33 T C 0.474 175.220 174.700 0.077 0.000 0.998 33 T CA 0.170 62.402 62.100 0.220 0.000 1.215 33 T CB -0.537 68.496 68.868 0.275 0.000 1.196 33 T HN 1.308 nan 8.240 nan 0.000 0.376 34 A N 0.756 123.554 122.820 -0.037 0.000 2.435 34 A HA 0.098 4.418 4.320 0.000 0.000 0.686 34 A C -0.525 176.899 177.584 -0.267 0.000 0.139 34 A CA 0.083 52.056 52.037 -0.106 0.000 0.032 34 A CB -1.564 17.425 19.000 -0.017 0.000 3.974 34 A HN 1.084 nan 8.150 nan 0.000 0.548 35 L N 2.595 123.668 121.223 -0.250 0.000 2.333 35 L HA 0.824 5.164 4.340 0.000 0.000 0.280 35 L C 0.542 177.364 176.870 -0.080 0.000 1.004 35 L CA 0.472 55.159 54.840 -0.255 0.000 0.820 35 L CB 2.020 43.903 42.059 -0.293 0.000 1.247 35 L HN 1.547 nan 8.230 nan 0.000 0.416 36 T N 2.870 117.424 114.554 -0.001 0.000 2.863 36 T HA 0.796 5.146 4.350 0.000 0.000 0.285 36 T C -0.614 174.132 174.700 0.077 0.000 1.009 36 T CA -0.545 61.575 62.100 0.033 0.000 0.989 36 T CB 1.652 70.543 68.868 0.039 0.000 1.004 36 T HN 0.488 nan 8.240 nan 0.000 0.455 37 V N 0.662 120.610 119.914 0.056 0.000 2.962 37 V HA 0.983 5.103 4.120 0.000 0.000 0.313 37 V C -0.761 175.355 176.094 0.037 0.000 1.099 37 V CA -0.972 61.368 62.300 0.067 0.000 0.971 37 V CB 1.535 33.399 31.823 0.068 0.000 1.028 37 V HN 0.944 nan 8.190 nan 0.000 0.430 38 V N 0.537 120.468 119.914 0.029 0.000 3.087 38 V HA 1.058 5.179 4.120 0.000 0.000 0.306 38 V C 0.414 176.512 176.094 0.006 0.000 1.187 38 V CA 0.355 62.662 62.300 0.013 0.000 0.999 38 V CB 1.656 33.482 31.823 0.005 0.000 1.049 38 V HN 1.616 nan 8.190 nan 0.000 0.431 39 G N 1.623 110.424 108.800 0.002 0.000 2.341 39 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 39 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 39 G C -2.580 172.319 174.900 -0.002 0.000 1.274 39 G CA -0.126 44.972 45.100 -0.003 0.000 0.853 39 G HN 0.908 nan 8.290 nan 0.000 0.493 40 D N -1.501 118.896 120.400 -0.006 0.000 2.787 40 D HA 0.500 5.140 4.640 0.000 0.000 0.246 40 D C 1.192 177.488 176.300 -0.006 0.000 1.150 40 D CA 0.048 54.047 54.000 -0.001 0.000 0.864 40 D CB 1.299 42.099 40.800 -0.000 0.000 1.481 40 D HN 0.858 nan 8.370 nan 0.000 0.509 41 G N 1.816 110.621 108.800 0.008 0.000 2.581 41 G HA2 -0.400 3.560 3.960 0.000 0.000 0.223 41 G HA3 -0.400 3.560 3.960 0.000 0.000 0.223 41 G C 1.289 176.175 174.900 -0.023 0.000 1.094 41 G CA 0.803 45.906 45.100 0.005 0.000 0.736 41 G HN 0.512 nan 8.290 nan 0.000 0.588 42 N N 1.032 119.729 118.700 -0.005 0.000 2.013 42 N HA 0.024 4.764 4.740 0.000 0.000 0.195 42 N C 1.580 177.072 175.510 -0.030 0.000 1.051 42 N CA 1.944 54.990 53.050 -0.008 0.000 0.851 42 N CB -0.313 38.173 38.487 -0.001 0.000 1.044 42 N HN 0.452 nan 8.380 nan 0.000 0.422 43 G N -0.721 108.062 108.800 -0.030 0.000 3.181 43 G HA2 0.103 4.063 3.960 0.000 0.000 0.230 43 G HA3 0.103 4.063 3.960 0.000 0.000 0.230 43 G C -0.983 173.903 174.900 -0.023 0.000 2.154 43 G CA -0.645 44.434 45.100 -0.035 0.000 1.020 43 G HN 0.210 nan 8.290 nan 0.000 0.494 44 R N -0.511 119.977 120.500 -0.020 0.000 2.604 44 R HA 0.822 5.162 4.340 0.000 0.000 0.281 44 R C -0.169 176.122 176.300 -0.015 0.000 1.020 44 R CA -0.491 55.600 56.100 -0.016 0.000 0.899 44 R CB 2.685 32.976 30.300 -0.016 0.000 1.205 44 R HN 0.800 nan 8.270 nan 0.000 0.450 45 V N -1.575 118.332 119.914 -0.013 0.000 3.206 45 V HA 1.049 5.169 4.120 0.000 0.000 0.305 45 V C -0.570 175.513 176.094 -0.018 0.000 1.257 45 V CA -0.929 61.367 62.300 -0.008 0.000 1.057 45 V CB 2.319 34.147 31.823 0.008 0.000 1.075 45 V HN 0.794 nan 8.190 nan 0.000 0.443 46 G N 0.839 109.626 108.800 -0.023 0.000 2.728 46 G HA2 0.628 4.588 3.960 0.000 0.000 0.294 46 G HA3 0.628 4.588 3.960 0.000 0.000 0.294 46 G C -1.098 173.761 174.900 -0.068 0.000 1.398 46 G CA -0.385 44.657 45.100 -0.096 0.000 1.183 46 G HN 1.476 nan 8.290 nan 0.000 0.578 47 F N 1.219 121.178 119.950 0.016 0.000 2.408 47 F HA 0.810 5.337 4.527 0.000 0.000 0.303 47 F C 0.651 176.475 175.800 0.041 0.000 1.268 47 F CA -0.572 57.443 58.000 0.025 0.000 1.218 47 F CB 1.195 40.216 39.000 0.035 0.000 1.283 47 F HN 0.702 nan 8.300 nan 0.000 0.545 48 G N 0.629 109.671 108.800 0.403 0.000 2.267 48 G HA2 0.365 4.325 3.960 0.000 0.000 0.285 48 G HA3 0.365 4.325 3.960 0.000 0.000 0.285 48 G C -2.634 172.458 174.900 0.320 0.000 1.323 48 G CA -0.520 44.745 45.100 0.275 0.000 1.306 48 G HN 0.744 nan 8.290 nan 0.000 0.617 49 Y N 2.020 122.466 120.300 0.242 0.000 2.331 49 Y HA 0.764 5.314 4.550 0.000 0.000 0.338 49 Y C 0.316 176.283 175.900 0.112 0.000 0.992 49 Y CA -0.927 57.265 58.100 0.154 0.000 1.121 49 Y CB 2.014 40.559 38.460 0.141 0.000 1.184 49 Y HN 0.775 nan 8.280 nan 0.000 0.469 50 G N 4.970 114.089 108.800 0.531 0.000 2.720 50 G HA2 0.653 4.613 3.960 0.000 0.000 0.295 50 G HA3 0.653 4.613 3.960 0.000 0.000 0.295 50 G C -2.040 173.029 174.900 0.282 0.000 1.437 50 G CA -1.248 44.036 45.100 0.308 0.000 0.886 50 G HN 0.517 nan 8.290 nan 0.000 0.509 51 K N -0.345 120.176 120.400 0.202 0.000 2.508 51 K HA 0.914 5.234 4.320 0.000 0.000 0.260 51 K C -0.466 176.228 176.600 0.156 0.000 0.949 51 K CA -0.700 55.707 56.287 0.200 0.000 0.834 51 K CB 2.707 35.322 32.500 0.192 0.000 1.365 51 K HN 1.419 nan 8.250 nan 0.000 0.437 52 A N 0.551 123.487 122.820 0.193 0.000 2.429 52 A HA 0.324 4.645 4.320 0.000 0.000 0.295 52 A C -0.003 177.735 177.584 0.257 0.000 1.032 52 A CA -0.525 51.616 52.037 0.173 0.000 0.572 52 A CB 0.314 19.380 19.000 0.111 0.000 1.487 52 A HN 0.748 nan 8.150 nan 0.000 0.632 53 R N 0.255 120.869 120.500 0.190 0.000 2.147 53 R HA -0.120 4.220 4.340 0.000 0.000 0.225 53 R C 0.432 176.853 176.300 0.201 0.000 1.120 53 R CA 2.526 58.761 56.100 0.224 0.000 0.891 53 R CB -0.537 29.842 30.300 0.131 0.000 0.822 53 R HN 0.814 nan 8.270 nan 0.000 0.433 54 E N -0.609 119.598 120.200 0.011 0.000 2.405 54 E HA 0.037 4.387 4.350 0.000 0.000 0.253 54 E C 1.255 177.638 176.600 -0.361 0.000 1.257 54 E CA -0.072 56.212 56.400 -0.194 0.000 0.960 54 E CB 0.470 30.102 29.700 -0.114 0.000 1.077 54 E HN 0.087 nan 8.360 nan 0.000 0.512 55 V N 0.219 119.837 119.914 -0.494 0.000 2.488 55 V HA -0.088 4.032 4.120 0.000 0.000 0.246 55 V C -1.154 174.841 176.094 -0.165 0.000 1.046 55 V CA 1.220 63.270 62.300 -0.416 0.000 1.053 55 V CB -1.766 29.822 31.823 -0.392 0.000 0.679 55 V HN 0.652 nan 8.190 nan 0.000 0.458 56 P HA -0.185 nan 4.420 nan 0.000 0.212 56 P C 1.848 179.132 177.300 -0.028 0.000 1.180 56 P CA 2.333 65.397 63.100 -0.060 0.000 0.906 56 P CB -0.201 31.467 31.700 -0.053 0.000 0.782 57 A N 0.958 123.765 122.820 -0.021 0.000 1.915 57 A HA -0.263 4.057 4.320 0.000 0.000 0.220 57 A C 2.540 180.144 177.584 0.033 0.000 1.198 57 A CA 3.222 55.265 52.037 0.010 0.000 0.647 57 A CB -1.787 17.226 19.000 0.020 0.000 0.825 57 A HN 0.300 nan 8.150 nan 0.000 0.456 58 A N -1.550 121.296 122.820 0.044 0.000 2.121 58 A HA 0.102 4.422 4.320 0.000 0.000 0.218 58 A C 1.987 179.616 177.584 0.074 0.000 1.154 58 A CA 1.423 53.512 52.037 0.087 0.000 0.679 58 A CB -0.384 18.698 19.000 0.136 0.000 0.795 58 A HN 0.610 nan 8.150 nan 0.000 0.458 59 I N -1.456 119.136 120.570 0.037 0.000 3.956 59 I HA -0.020 4.150 4.170 0.000 0.000 0.333 59 I C 2.045 178.178 176.117 0.027 0.000 1.302 59 I CA 0.251 61.569 61.300 0.030 0.000 1.122 59 I CB 0.080 38.084 38.000 0.007 0.000 1.013 59 I HN 0.364 nan 8.210 nan 0.000 0.405 60 Q N 0.230 120.046 119.800 0.027 0.000 2.134 60 Q HA -0.067 4.273 4.340 0.000 0.000 0.195 60 Q C 1.822 177.843 176.000 0.035 0.000 0.958 60 Q CA 0.761 56.578 55.803 0.024 0.000 0.840 60 Q CB 0.144 28.892 28.738 0.017 0.000 0.918 60 Q HN 0.384 nan 8.270 nan 0.000 0.467 61 K N 1.357 121.786 120.400 0.047 0.000 1.971 61 K HA -0.170 4.150 4.320 0.000 0.000 0.221 61 K C 2.156 178.799 176.600 0.071 0.000 1.050 61 K CA 1.418 57.739 56.287 0.058 0.000 0.967 61 K CB -0.517 32.027 32.500 0.073 0.000 0.733 61 K HN 0.126 nan 8.250 nan 0.000 0.445 62 A N 0.967 123.847 122.820 0.100 0.000 2.159 62 A HA -0.246 4.074 4.320 0.000 0.000 0.222 62 A C 2.032 179.665 177.584 0.082 0.000 1.163 62 A CA 1.832 53.943 52.037 0.123 0.000 0.664 62 A CB -0.451 18.625 19.000 0.127 0.000 0.803 62 A HN 0.242 nan 8.150 nan 0.000 0.470 63 M N -1.041 118.592 119.600 0.054 0.000 2.191 63 M HA 0.007 4.487 4.480 0.000 0.000 0.262 63 M C 1.954 178.267 176.300 0.021 0.000 1.083 63 M CA 1.805 57.125 55.300 0.033 0.000 1.154 63 M CB -0.787 31.826 32.600 0.023 0.000 1.344 63 M HN 0.563 nan 8.290 nan 0.000 0.431 64 E N 0.495 120.708 120.200 0.021 0.000 2.086 64 E HA -0.227 4.123 4.350 0.000 0.000 0.200 64 E C 1.796 178.395 176.600 -0.002 0.000 1.012 64 E CA 1.919 58.325 56.400 0.009 0.000 0.812 64 E CB -0.350 29.357 29.700 0.012 0.000 0.743 64 E HN 0.233 nan 8.360 nan 0.000 0.453 65 K N 0.147 120.551 120.400 0.008 0.000 2.097 65 K HA 0.044 4.364 4.320 0.000 0.000 0.205 65 K C 2.157 178.722 176.600 -0.058 0.000 1.050 65 K CA 1.034 57.310 56.287 -0.018 0.000 0.938 65 K CB -0.581 31.929 32.500 0.017 0.000 0.718 65 K HN 0.292 nan 8.250 nan 0.000 0.442 66 A N 1.770 124.582 122.820 -0.015 0.000 1.892 66 A HA -0.236 4.084 4.320 0.000 0.000 0.218 66 A C 2.221 179.771 177.584 -0.056 0.000 1.188 66 A CA 1.831 53.853 52.037 -0.024 0.000 0.631 66 A CB -0.495 18.520 19.000 0.026 0.000 0.822 66 A HN 0.294 nan 8.150 nan 0.000 0.447 67 R N -1.323 119.155 120.500 -0.036 0.000 2.120 67 R HA 0.012 4.352 4.340 0.000 0.000 0.234 67 R C 1.133 177.398 176.300 -0.058 0.000 1.123 67 R CA 0.574 56.651 56.100 -0.038 0.000 0.975 67 R CB -0.133 30.154 30.300 -0.021 0.000 0.866 67 R HN 0.257 nan 8.270 nan 0.000 0.446 68 R N 1.471 121.928 120.500 -0.072 0.000 2.649 68 R HA 0.086 4.426 4.340 0.000 0.000 0.270 68 R C -0.250 175.962 176.300 -0.147 0.000 1.105 68 R CA -0.257 55.791 56.100 -0.088 0.000 1.193 68 R CB 0.082 30.338 30.300 -0.073 0.000 1.120 68 R HN 0.306 nan 8.270 nan 0.000 0.561 69 N N 0.807 119.424 118.700 -0.137 0.000 2.570 69 N HA -0.251 4.489 4.740 0.000 0.000 0.293 69 N C -0.521 174.881 175.510 -0.180 0.000 1.522 69 N CA 0.911 53.858 53.050 -0.171 0.000 0.908 69 N CB 0.057 38.394 38.487 -0.250 0.000 1.002 69 N HN 0.406 nan 8.380 nan 0.000 0.474 70 M N 1.378 120.912 119.600 -0.110 0.000 3.572 70 M HA 0.657 5.137 4.480 0.000 0.000 0.339 70 M C -0.879 175.393 176.300 -0.046 0.000 1.556 70 M CA -0.673 54.579 55.300 -0.080 0.000 0.778 70 M CB 1.761 34.325 32.600 -0.059 0.000 2.186 70 M HN 0.477 nan 8.290 nan 0.000 0.437 71 I N 1.067 121.620 120.570 -0.028 0.000 2.735 71 I HA 0.255 4.425 4.170 0.000 0.000 0.287 71 I C -2.016 174.094 176.117 -0.012 0.000 1.452 71 I CA -0.392 60.899 61.300 -0.015 0.000 1.061 71 I CB 1.951 39.948 38.000 -0.004 0.000 1.383 71 I HN 0.826 nan 8.210 nan 0.000 0.425 72 N N 6.435 125.129 118.700 -0.009 0.000 2.420 72 N HA 0.338 5.078 4.740 0.000 0.000 0.262 72 N C -0.257 175.251 175.510 -0.004 0.000 1.144 72 N CA -0.393 52.653 53.050 -0.007 0.000 0.952 72 N CB 1.192 39.676 38.487 -0.006 0.000 1.081 72 N HN 0.460 nan 8.380 nan 0.000 0.480 73 V N 3.370 123.281 119.914 -0.006 0.000 6.138 73 V HA 0.491 4.611 4.120 0.000 0.000 0.265 73 V C 1.059 177.154 176.094 0.002 0.000 1.524 73 V CA 0.239 62.537 62.300 -0.003 0.000 0.637 73 V CB 0.297 32.114 31.823 -0.011 0.000 1.405 73 V HN 0.844 nan 8.190 nan 0.000 0.360 74 A N -0.951 121.869 122.820 0.001 0.000 2.536 74 A HA 0.438 4.758 4.320 0.000 0.000 0.220 74 A C -0.133 177.455 177.584 0.006 0.000 0.949 74 A CA -0.419 51.624 52.037 0.010 0.000 1.224 74 A CB -0.505 18.512 19.000 0.028 0.000 1.202 74 A HN 0.505 nan 8.150 nan 0.000 0.448 75 L N 1.702 122.918 121.223 -0.011 0.000 2.667 75 L HA -0.061 4.279 4.340 0.000 0.000 0.278 75 L C 1.162 178.028 176.870 -0.007 0.000 1.217 75 L CA 0.117 54.944 54.840 -0.022 0.000 0.935 75 L CB -0.104 41.924 42.059 -0.051 0.000 1.193 75 L HN 0.608 nan 8.230 nan 0.000 0.493 76 N N 2.847 121.547 118.700 0.001 0.000 2.327 76 N HA 0.004 4.744 4.740 0.000 0.000 0.285 76 N C 0.183 175.701 175.510 0.014 0.000 1.299 76 N CA -0.346 52.710 53.050 0.011 0.000 0.944 76 N CB 0.271 38.768 38.487 0.018 0.000 1.067 76 N HN 0.451 nan 8.380 nan 0.000 0.514 77 N N 0.764 119.479 118.700 0.026 0.000 2.442 77 N HA -0.038 4.702 4.740 0.000 0.000 0.296 77 N C 0.550 176.106 175.510 0.077 0.000 1.183 77 N CA 1.069 54.147 53.050 0.046 0.000 1.163 77 N CB -1.433 37.077 38.487 0.039 0.000 1.428 77 N HN 0.708 nan 8.380 nan 0.000 0.504 78 G N -0.823 108.025 108.800 0.079 0.000 2.180 78 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 78 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 78 G C 0.376 175.237 174.900 -0.065 0.000 0.989 78 G CA 1.239 46.368 45.100 0.049 0.000 0.692 78 G HN 0.724 nan 8.290 nan 0.000 0.526 79 T N -1.440 113.095 114.554 -0.031 0.000 2.654 79 T HA 0.640 4.990 4.350 0.000 0.000 0.289 79 T C -0.007 174.668 174.700 -0.041 0.000 1.062 79 T CA -0.576 61.499 62.100 -0.041 0.000 1.041 79 T CB 0.737 69.597 68.868 -0.013 0.000 1.417 79 T HN 0.612 nan 8.240 nan 0.000 0.510 80 L N 2.722 123.914 121.223 -0.051 0.000 2.380 80 L HA 0.309 4.649 4.340 0.000 0.000 0.273 80 L C 1.220 178.083 176.870 -0.011 0.000 1.138 80 L CA -0.562 54.248 54.840 -0.051 0.000 0.832 80 L CB 0.803 42.797 42.059 -0.108 0.000 1.124 80 L HN 0.706 nan 8.230 nan 0.000 0.454 81 Q N 1.888 121.709 119.800 0.034 0.000 2.444 81 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 81 Q C 0.022 176.115 176.000 0.155 0.000 0.948 81 Q CA 0.593 56.441 55.803 0.075 0.000 0.946 81 Q CB -0.189 28.593 28.738 0.074 0.000 1.027 81 Q HN 0.725 nan 8.270 nan 0.000 0.513 82 H N -2.827 116.233 119.070 -0.018 0.000 3.057 82 H HA 0.282 4.838 4.556 0.000 0.000 0.308 82 H C -3.350 171.963 175.328 -0.026 0.000 1.276 82 H CA -1.546 54.495 56.048 -0.012 0.000 1.325 82 H CB 0.693 30.456 29.762 0.001 0.000 1.963 82 H HN -0.111 nan 8.280 nan 0.000 0.524 83 P HA 0.112 nan 4.420 nan 0.000 0.268 83 P C -0.194 176.831 177.300 -0.459 0.000 1.208 83 P CA -0.244 62.667 63.100 -0.316 0.000 0.777 83 P CB 1.451 33.120 31.700 -0.051 0.000 0.875 84 V N 2.682 122.412 119.914 -0.307 0.000 3.113 84 V HA 0.533 4.653 4.120 0.000 0.000 0.316 84 V C -0.106 176.027 176.094 0.064 0.000 1.125 84 V CA -0.602 61.592 62.300 -0.177 0.000 1.026 84 V CB 2.146 33.856 31.823 -0.188 0.000 1.080 84 V HN 0.552 nan 8.190 nan 0.000 0.444 85 K N 1.158 121.603 120.400 0.075 0.000 2.707 85 K HA 0.570 4.890 4.320 0.000 0.000 0.283 85 K C -0.748 175.896 176.600 0.072 0.000 1.105 85 K CA -0.145 56.212 56.287 0.117 0.000 1.018 85 K CB 1.238 33.807 32.500 0.114 0.000 1.315 85 K HN 0.952 nan 8.250 nan 0.000 0.495 86 G N 1.412 110.254 108.800 0.070 0.000 2.571 86 G HA2 0.681 4.642 3.960 0.000 0.000 0.304 86 G HA3 0.681 4.642 3.960 0.000 0.000 0.304 86 G C -1.165 173.778 174.900 0.072 0.000 1.314 86 G CA -0.703 44.433 45.100 0.059 0.000 0.975 86 G HN 0.363 nan 8.290 nan 0.000 0.485 87 V N -1.107 118.857 119.914 0.083 0.000 2.841 87 V HA 0.818 4.938 4.120 0.000 0.000 0.310 87 V C -1.040 175.168 176.094 0.191 0.000 1.090 87 V CA -0.926 61.437 62.300 0.105 0.000 0.930 87 V CB 1.754 33.620 31.823 0.072 0.000 1.014 87 V HN 1.021 nan 8.190 nan 0.000 0.425 88 H N 1.470 120.550 119.070 0.017 0.000 3.085 88 H HA 0.396 4.952 4.556 0.000 0.000 0.356 88 H C 0.377 175.708 175.328 0.004 0.000 1.178 88 H CA 0.598 56.651 56.048 0.008 0.000 1.214 88 H CB 2.615 32.377 29.762 0.001 0.000 1.881 88 H HN 1.101 nan 8.280 nan 0.000 0.538 89 T N 2.437 116.787 114.554 -0.340 0.000 13.704 89 T HA -0.291 4.059 4.350 0.000 0.000 0.419 89 T C 1.085 175.731 174.700 -0.089 0.000 1.441 89 T CA 2.153 64.124 62.100 -0.214 0.000 2.347 89 T CB -1.529 67.265 68.868 -0.123 0.000 2.784 89 T HN 0.837 nan 8.240 nan 0.000 0.477 90 G N 0.655 109.435 108.800 -0.034 0.000 3.979 90 G HA2 0.511 4.471 3.960 0.000 0.000 0.287 90 G HA3 0.511 4.471 3.960 0.000 0.000 0.287 90 G C -0.259 174.655 174.900 0.022 0.000 1.011 90 G CA 1.147 46.242 45.100 -0.008 0.000 0.818 90 G HN 0.812 nan 8.290 nan 0.000 0.470 91 S N -0.071 115.652 115.700 0.038 0.000 2.548 91 S HA 0.733 5.203 4.470 0.000 0.000 0.286 91 S C -0.967 173.687 174.600 0.089 0.000 1.098 91 S CA -0.736 57.505 58.200 0.069 0.000 0.930 91 S CB 1.535 64.774 63.200 0.065 0.000 1.070 91 S HN 0.194 nan 8.310 nan 0.000 0.480 92 R N 2.751 123.328 120.500 0.127 0.000 2.409 92 R HA 0.554 4.894 4.340 0.000 0.000 0.313 92 R C -1.251 175.182 176.300 0.221 0.000 0.953 92 R CA -0.534 55.640 56.100 0.125 0.000 0.849 92 R CB 1.681 32.010 30.300 0.049 0.000 1.171 92 R HN 0.479 nan 8.270 nan 0.000 0.458 93 V N 3.466 123.488 119.914 0.180 0.000 2.713 93 V HA 0.580 4.700 4.120 0.000 0.000 0.307 93 V C -0.494 175.758 176.094 0.264 0.000 1.052 93 V CA -0.871 61.561 62.300 0.220 0.000 0.967 93 V CB 1.771 33.669 31.823 0.124 0.000 1.019 93 V HN 0.644 nan 8.190 nan 0.000 0.459 94 F N 3.760 123.775 119.950 0.109 0.000 2.573 94 F HA 0.786 5.313 4.527 0.000 0.000 0.316 94 F C -0.858 174.967 175.800 0.043 0.000 1.148 94 F CA -0.687 57.348 58.000 0.058 0.000 0.940 94 F CB 1.704 40.745 39.000 0.069 0.000 1.214 94 F HN 0.438 nan 8.300 nan 0.000 0.448 95 M N 5.773 124.981 119.600 -0.653 0.000 2.465 95 M HA 0.449 4.929 4.480 0.000 0.000 0.316 95 M C -1.258 174.613 176.300 -0.714 0.000 1.121 95 M CA -0.592 54.366 55.300 -0.570 0.000 0.934 95 M CB 2.385 34.821 32.600 -0.274 0.000 1.692 95 M HN 0.639 nan 8.290 nan 0.000 0.444 96 Q N 3.597 123.093 119.800 -0.506 0.000 2.295 96 Q HA 0.409 4.749 4.340 0.000 0.000 0.259 96 Q C -2.551 173.344 176.000 -0.175 0.000 0.966 96 Q CA -1.858 53.743 55.803 -0.336 0.000 0.763 96 Q CB 2.539 31.098 28.738 -0.298 0.000 1.283 96 Q HN 0.284 nan 8.270 nan 0.000 0.445 97 P HA -0.058 nan 4.420 nan 0.000 0.258 97 P C -0.635 176.640 177.300 -0.041 0.000 1.187 97 P CA 0.460 63.517 63.100 -0.072 0.000 0.767 97 P CB 1.068 32.738 31.700 -0.049 0.000 0.770 98 A N 4.542 127.343 122.820 -0.031 0.000 3.720 98 A HA 0.539 4.859 4.320 0.000 0.000 0.157 98 A C 0.560 178.144 177.584 -0.000 0.000 1.736 98 A CA 0.461 52.490 52.037 -0.013 0.000 1.289 98 A CB -0.420 18.573 19.000 -0.010 0.000 1.598 98 A HN 0.544 nan 8.150 nan 0.000 0.692 99 S N -1.687 114.016 115.700 0.006 0.000 2.705 99 S HA 0.399 4.869 4.470 0.000 0.000 0.280 99 S C -1.110 173.499 174.600 0.015 0.000 1.174 99 S CA -0.756 57.451 58.200 0.011 0.000 0.823 99 S CB 0.859 64.065 63.200 0.009 0.000 1.162 99 S HN 0.592 nan 8.310 nan 0.000 0.487 100 E N 0.128 120.337 120.200 0.015 0.000 2.422 100 E HA 0.380 4.731 4.350 0.000 0.000 0.260 100 E C 1.077 177.681 176.600 0.007 0.000 1.108 100 E CA 0.788 57.195 56.400 0.012 0.000 0.943 100 E CB 0.175 29.877 29.700 0.003 0.000 0.961 100 E HN 0.919 nan 8.360 nan 0.000 0.443 101 G N 1.669 110.471 108.800 0.004 0.000 5.219 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 101 G C 0.383 175.286 174.900 0.005 0.000 1.495 101 G CA 0.104 45.205 45.100 0.002 0.000 0.988 101 G HN 0.667 nan 8.290 nan 0.000 0.707 102 T N 2.159 116.717 114.554 0.006 0.000 2.800 102 T HA 0.504 4.854 4.350 0.000 0.000 0.266 102 T C 1.456 176.161 174.700 0.009 0.000 0.939 102 T CA 0.872 62.975 62.100 0.006 0.000 1.199 102 T CB 0.646 69.517 68.868 0.005 0.000 0.899 102 T HN 1.453 nan 8.240 nan 0.000 0.555 103 G N 2.792 111.599 108.800 0.011 0.000 2.679 103 G HA2 0.262 4.222 3.960 0.000 0.000 0.158 103 G HA3 0.262 4.222 3.960 0.000 0.000 0.158 103 G C 0.086 174.993 174.900 0.011 0.000 1.702 103 G CA -0.655 44.456 45.100 0.019 0.000 1.041 103 G HN 0.907 nan 8.290 nan 0.000 0.507 104 I N 0.342 120.917 120.570 0.009 0.000 2.315 104 I HA 0.482 4.652 4.170 0.000 0.000 0.291 104 I C -0.887 175.226 176.117 -0.006 0.000 1.006 104 I CA -0.712 60.586 61.300 -0.003 0.000 1.265 104 I CB 0.685 38.684 38.000 -0.003 0.000 1.387 104 I HN 0.225 nan 8.210 nan 0.000 0.475 105 I N 8.669 129.232 120.570 -0.011 0.000 2.503 105 I HA 0.658 4.828 4.170 0.000 0.000 0.277 105 I C -0.040 176.071 176.117 -0.011 0.000 1.078 105 I CA -0.067 61.228 61.300 -0.009 0.000 1.184 105 I CB 0.703 38.700 38.000 -0.005 0.000 1.353 105 I HN 0.678 nan 8.210 nan 0.000 0.490 106 A N 3.631 126.445 122.820 -0.011 0.000 2.557 106 A HA 0.882 5.202 4.320 0.000 0.000 0.292 106 A C 0.036 177.611 177.584 -0.014 0.000 1.139 106 A CA -0.267 51.763 52.037 -0.012 0.000 0.665 106 A CB 0.419 19.413 19.000 -0.009 0.000 1.285 106 A HN 0.549 nan 8.150 nan 0.000 0.433 107 G N -0.729 108.061 108.800 -0.016 0.000 2.481 107 G HA2 0.420 4.380 3.960 0.000 0.000 0.251 107 G HA3 0.420 4.380 3.960 0.000 0.000 0.251 107 G C 0.818 175.710 174.900 -0.013 0.000 1.492 107 G CA 0.255 45.344 45.100 -0.018 0.000 1.060 107 G HN 1.734 nan 8.290 nan 0.000 0.553 108 G N -1.498 107.294 108.800 -0.013 0.000 3.702 108 G HA2 0.485 4.445 3.960 0.000 0.000 0.288 108 G HA3 0.485 4.445 3.960 0.000 0.000 0.288 108 G C 0.456 175.348 174.900 -0.012 0.000 1.193 108 G CA 1.090 46.182 45.100 -0.012 0.000 0.952 108 G HN 1.057 nan 8.290 nan 0.000 0.544 109 A N -0.594 122.220 122.820 -0.010 0.000 2.644 109 A HA 0.359 4.679 4.320 0.000 0.000 0.193 109 A C 1.372 178.953 177.584 -0.004 0.000 1.464 109 A CA 0.134 52.165 52.037 -0.010 0.000 1.095 109 A CB 0.193 19.185 19.000 -0.012 0.000 1.405 109 A HN 0.239 nan 8.150 nan 0.000 0.558 110 M N -0.597 119.002 119.600 -0.002 0.000 2.382 110 M HA 0.314 4.794 4.480 0.000 0.000 0.247 110 M C 1.576 177.873 176.300 -0.005 0.000 1.104 110 M CA 0.435 55.734 55.300 -0.002 0.000 1.030 110 M CB 0.193 32.792 32.600 -0.000 0.000 1.424 110 M HN 0.364 nan 8.290 nan 0.000 0.486 111 R N 1.788 122.285 120.500 -0.005 0.000 2.092 111 R HA -0.010 4.330 4.340 0.000 0.000 0.226 111 R C 2.167 178.466 176.300 -0.001 0.000 1.140 111 R CA 2.334 58.432 56.100 -0.004 0.000 0.910 111 R CB -0.781 29.516 30.300 -0.004 0.000 0.822 111 R HN 0.280 nan 8.270 nan 0.000 0.433 112 A N 0.344 123.164 122.820 -0.000 0.000 1.978 112 A HA -0.084 4.236 4.320 0.000 0.000 0.220 112 A C 1.358 178.946 177.584 0.006 0.000 1.170 112 A CA 1.519 53.558 52.037 0.004 0.000 0.636 112 A CB -0.691 18.311 19.000 0.004 0.000 0.810 112 A HN 0.381 nan 8.150 nan 0.000 0.448 113 V N -3.082 116.835 119.914 0.006 0.000 2.135 113 V HA 0.628 4.748 4.120 0.000 0.000 0.287 113 V C 0.381 176.472 176.094 -0.004 0.000 1.607 113 V CA 0.263 62.568 62.300 0.009 0.000 1.585 113 V CB -0.800 31.035 31.823 0.020 0.000 1.470 113 V HN 0.392 nan 8.190 nan 0.000 0.513 114 L N -1.170 120.046 121.223 -0.011 0.000 1.967 114 L HA 0.158 4.498 4.340 0.000 0.000 0.222 114 L C 2.102 178.954 176.870 -0.029 0.000 1.189 114 L CA 0.277 55.101 54.840 -0.027 0.000 1.303 114 L CB 0.107 42.150 42.059 -0.027 0.000 2.607 114 L HN 0.300 nan 8.230 nan 0.000 0.524 115 E N 1.111 121.306 120.200 -0.008 0.000 1.996 115 E HA -0.175 4.176 4.350 0.000 0.000 0.197 115 E C 1.529 178.131 176.600 0.003 0.000 1.002 115 E CA 1.841 58.245 56.400 0.007 0.000 0.840 115 E CB -0.029 29.680 29.700 0.015 0.000 0.786 115 E HN 0.302 nan 8.360 nan 0.000 0.469 116 V N -1.489 118.428 119.914 0.005 0.000 3.593 116 V HA 0.202 4.322 4.120 0.000 0.000 0.275 116 V C 1.012 177.104 176.094 -0.003 0.000 1.237 116 V CA 1.041 63.344 62.300 0.005 0.000 1.194 116 V CB -0.410 31.418 31.823 0.009 0.000 0.949 116 V HN 0.292 nan 8.190 nan 0.000 0.467 117 A N -0.064 122.747 122.820 -0.015 0.000 2.138 117 A HA 0.649 4.969 4.320 0.000 0.000 0.203 117 A C 1.610 179.163 177.584 -0.052 0.000 1.286 117 A CA 0.599 52.622 52.037 -0.023 0.000 0.929 117 A CB 0.258 19.248 19.000 -0.017 0.000 0.975 117 A HN 1.822 nan 8.150 nan 0.000 0.480 118 G N -0.469 108.283 108.800 -0.080 0.000 2.970 118 G HA2 0.114 4.074 3.960 0.000 0.000 0.249 118 G HA3 0.114 4.074 3.960 0.000 0.000 0.249 118 G C -0.590 174.161 174.900 -0.247 0.000 1.113 118 G CA -0.167 44.833 45.100 -0.168 0.000 1.119 118 G HN 1.129 nan 8.290 nan 0.000 0.552 119 V N 2.794 122.565 119.914 -0.238 0.000 2.498 119 V HA 0.369 4.489 4.120 0.000 0.000 0.283 119 V C 1.117 177.123 176.094 -0.147 0.000 1.015 119 V CA -0.938 61.230 62.300 -0.220 0.000 0.867 119 V CB 1.042 32.797 31.823 -0.113 0.000 1.025 119 V HN 0.528 nan 8.190 nan 0.000 0.441 120 H N 2.999 122.061 119.070 -0.013 0.000 2.357 120 H HA 0.004 4.560 4.556 0.000 0.000 0.301 120 H C 0.392 175.711 175.328 -0.014 0.000 1.082 120 H CA 1.588 57.629 56.048 -0.011 0.000 1.342 120 H CB 0.263 30.020 29.762 -0.009 0.000 1.389 120 H HN 0.745 nan 8.280 nan 0.000 0.511 121 N N 0.045 118.795 118.700 0.083 0.000 2.454 121 N HA 0.436 5.176 4.740 0.000 0.000 0.291 121 N C -1.123 174.384 175.510 -0.006 0.000 1.079 121 N CA -0.620 52.450 53.050 0.034 0.000 0.893 121 N CB 2.783 41.293 38.487 0.038 0.000 1.512 121 N HN 0.001 nan 8.380 nan 0.000 0.497 122 V N -1.741 118.160 119.914 -0.022 0.000 3.178 122 V HA 0.708 4.828 4.120 0.000 0.000 0.302 122 V C -1.267 174.799 176.094 -0.047 0.000 1.262 122 V CA -1.377 60.893 62.300 -0.050 0.000 1.030 122 V CB 1.590 33.366 31.823 -0.079 0.000 1.074 122 V HN 0.527 nan 8.190 nan 0.000 0.438 123 L N 1.069 122.253 121.223 -0.064 0.000 2.277 123 L HA 1.055 5.395 4.340 0.000 0.000 0.284 123 L C 0.218 177.047 176.870 -0.069 0.000 1.028 123 L CA -0.340 54.474 54.840 -0.045 0.000 0.835 123 L CB 0.438 42.484 42.059 -0.020 0.000 1.215 123 L HN 1.072 nan 8.230 nan 0.000 0.425 124 A N 2.778 125.575 122.820 -0.039 0.000 2.312 124 A HA 1.019 5.339 4.320 0.000 0.000 0.310 124 A C -0.404 177.205 177.584 0.040 0.000 1.139 124 A CA -0.574 51.449 52.037 -0.022 0.000 0.886 124 A CB 1.640 20.623 19.000 -0.028 0.000 1.350 124 A HN 0.678 nan 8.150 nan 0.000 0.479 125 K N -2.060 118.395 120.400 0.091 0.000 2.607 125 K HA 0.708 5.028 4.320 0.000 0.000 0.287 125 K C -1.381 175.240 176.600 0.034 0.000 0.996 125 K CA 0.388 56.704 56.287 0.049 0.000 0.876 125 K CB 1.690 34.262 32.500 0.121 0.000 1.496 125 K HN 1.436 nan 8.250 nan 0.000 0.415 126 A N 1.333 124.037 122.820 -0.194 0.000 2.384 126 A HA 0.855 5.175 4.320 0.000 0.000 0.312 126 A C -1.357 175.939 177.584 -0.480 0.000 1.113 126 A CA -0.323 51.635 52.037 -0.132 0.000 0.779 126 A CB 0.593 19.550 19.000 -0.072 0.000 1.307 126 A HN 0.592 nan 8.150 nan 0.000 0.436 127 Y N -0.020 120.297 120.300 0.029 0.000 2.966 127 Y HA 0.522 5.072 4.550 0.000 0.000 0.235 127 Y C 2.060 177.966 175.900 0.010 0.000 2.373 127 Y CA 0.323 58.433 58.100 0.017 0.000 0.920 127 Y CB -0.353 38.115 38.460 0.013 0.000 1.791 127 Y HN 0.962 nan 8.280 nan 0.000 0.441 128 G N 0.884 109.818 108.800 0.223 0.000 3.903 128 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 128 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 128 G C 0.497 175.437 174.900 0.066 0.000 0.882 128 G CA 1.647 46.811 45.100 0.107 0.000 0.749 128 G HN 0.787 nan 8.290 nan 0.000 1.415 129 S N -0.942 114.789 115.700 0.052 0.000 2.578 129 S HA 0.545 5.015 4.470 0.000 0.000 0.283 129 S C 0.532 175.147 174.600 0.025 0.000 1.195 129 S CA 0.493 58.710 58.200 0.029 0.000 1.050 129 S CB 1.965 65.177 63.200 0.020 0.000 1.012 129 S HN 1.197 nan 8.310 nan 0.000 0.511 130 T N -0.972 113.588 114.554 0.009 0.000 3.214 130 T HA 0.228 4.578 4.350 0.000 0.000 0.264 130 T C 0.235 174.935 174.700 -0.001 0.000 1.012 130 T CA -0.575 61.525 62.100 -0.000 0.000 0.901 130 T CB -1.041 67.819 68.868 -0.014 0.000 1.070 130 T HN 0.727 nan 8.240 nan 0.000 0.561 131 N N 2.212 120.914 118.700 0.003 0.000 2.416 131 N HA 0.171 4.911 4.740 0.000 0.000 0.246 131 N C -1.654 173.853 175.510 -0.004 0.000 1.260 131 N CA -1.170 51.880 53.050 0.000 0.000 0.897 131 N CB 1.028 39.518 38.487 0.005 0.000 1.110 131 N HN -0.107 nan 8.380 nan 0.000 0.439 132 P HA 0.047 nan 4.420 nan 0.000 0.213 132 P C 1.101 178.379 177.300 -0.036 0.000 1.176 132 P CA 0.936 64.020 63.100 -0.026 0.000 0.894 132 P CB 0.088 31.765 31.700 -0.038 0.000 0.771 133 I N -0.495 120.051 120.570 -0.039 0.000 2.730 133 I HA -0.251 3.919 4.170 0.000 0.000 0.266 133 I C 1.038 177.137 176.117 -0.029 0.000 1.228 133 I CA 1.415 62.686 61.300 -0.048 0.000 1.445 133 I CB -0.605 37.408 38.000 0.022 0.000 1.102 133 I HN 0.094 nan 8.210 nan 0.000 0.464 134 N N -0.703 117.987 118.700 -0.017 0.000 2.380 134 N HA 0.001 4.741 4.740 0.000 0.000 0.227 134 N C 1.745 177.258 175.510 0.005 0.000 1.139 134 N CA 0.856 53.904 53.050 -0.004 0.000 0.843 134 N CB -0.025 38.474 38.487 0.020 0.000 1.327 134 N HN 0.243 nan 8.380 nan 0.000 0.470 135 V N 0.277 120.195 119.914 0.008 0.000 2.688 135 V HA -0.137 3.983 4.120 0.000 0.000 0.256 135 V C 2.283 178.383 176.094 0.011 0.000 1.084 135 V CA 1.620 63.934 62.300 0.024 0.000 1.103 135 V CB -1.344 30.492 31.823 0.022 0.000 0.688 135 V HN 0.117 nan 8.190 nan 0.000 0.480 136 V N 2.971 122.873 119.914 -0.020 0.000 2.392 136 V HA -0.267 3.853 4.120 0.000 0.000 0.249 136 V C 2.811 178.890 176.094 -0.025 0.000 1.059 136 V CA 2.653 64.936 62.300 -0.028 0.000 1.051 136 V CB -0.792 30.996 31.823 -0.058 0.000 0.658 136 V HN 0.778 nan 8.190 nan 0.000 0.455 137 R N 0.461 120.924 120.500 -0.063 0.000 2.299 137 R HA 0.276 4.616 4.340 0.000 0.000 0.197 137 R C 2.074 178.359 176.300 -0.025 0.000 0.971 137 R CA 1.071 57.130 56.100 -0.069 0.000 1.030 137 R CB -0.676 29.527 30.300 -0.162 0.000 0.932 137 R HN 0.555 nan 8.270 nan 0.000 0.477 138 A N 2.085 124.920 122.820 0.026 0.000 1.874 138 A HA -0.094 4.226 4.320 0.000 0.000 0.214 138 A C 2.268 179.872 177.584 0.034 0.000 1.189 138 A CA 1.539 53.606 52.037 0.050 0.000 0.615 138 A CB -0.731 18.316 19.000 0.078 0.000 0.830 138 A HN 0.473 nan 8.150 nan 0.000 0.443 139 T N -0.627 113.944 114.554 0.028 0.000 2.867 139 T HA -0.052 4.298 4.350 0.000 0.000 0.268 139 T C 1.784 176.493 174.700 0.015 0.000 1.057 139 T CA 1.289 63.400 62.100 0.019 0.000 1.136 139 T CB -0.637 68.240 68.868 0.015 0.000 0.874 139 T HN 0.369 nan 8.240 nan 0.000 0.466 140 I N 2.087 122.673 120.570 0.027 0.000 2.060 140 I HA -0.162 4.008 4.170 0.000 0.000 0.233 140 I C 2.441 178.568 176.117 0.017 0.000 1.054 140 I CA 1.881 63.202 61.300 0.035 0.000 1.318 140 I CB -0.695 37.348 38.000 0.071 0.000 1.054 140 I HN 0.109 nan 8.210 nan 0.000 0.395 141 D N 1.170 121.574 120.400 0.007 0.000 2.149 141 D HA -0.175 4.465 4.640 0.000 0.000 0.194 141 D C 2.166 178.474 176.300 0.014 0.000 1.001 141 D CA 1.733 55.734 54.000 0.002 0.000 0.849 141 D CB -0.501 40.289 40.800 -0.016 0.000 0.939 141 D HN 0.469 nan 8.370 nan 0.000 0.449 142 G N 0.541 109.350 108.800 0.015 0.000 2.553 142 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 142 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 142 G C 1.562 176.458 174.900 -0.006 0.000 1.195 142 G CA 1.013 46.117 45.100 0.007 0.000 0.779 142 G HN 0.291 nan 8.290 nan 0.000 0.577 143 L N 0.204 121.421 121.223 -0.010 0.000 2.083 143 L HA -0.013 4.327 4.340 0.000 0.000 0.209 143 L C 2.715 179.592 176.870 0.011 0.000 1.083 143 L CA 1.498 56.332 54.840 -0.010 0.000 0.752 143 L CB -0.510 41.541 42.059 -0.013 0.000 0.899 143 L HN 0.381 nan 8.230 nan 0.000 0.433 144 E N 0.617 120.826 120.200 0.015 0.000 2.085 144 E HA -0.248 4.102 4.350 0.000 0.000 0.194 144 E C 1.951 178.570 176.600 0.032 0.000 0.994 144 E CA 1.371 57.783 56.400 0.020 0.000 0.801 144 E CB 0.107 29.816 29.700 0.015 0.000 0.743 144 E HN 0.433 nan 8.360 nan 0.000 0.453 145 N N 0.554 119.279 118.700 0.041 0.000 2.025 145 N HA -0.157 4.583 4.740 0.000 0.000 0.194 145 N C 0.356 175.926 175.510 0.101 0.000 1.044 145 N CA 0.892 53.981 53.050 0.065 0.000 0.851 145 N CB -0.414 38.119 38.487 0.076 0.000 1.036 145 N HN 0.215 nan 8.380 nan 0.000 0.422 146 M N 1.845 121.522 119.600 0.130 0.000 2.376 146 M HA -0.189 4.291 4.480 0.000 0.000 0.496 146 M C -0.676 175.712 176.300 0.146 0.000 1.526 146 M CA 0.722 56.156 55.300 0.223 0.000 0.829 146 M CB -0.766 31.902 32.600 0.113 0.000 1.999 146 M HN 0.122 nan 8.290 nan 0.000 0.529 147 N N 2.502 121.268 118.700 0.110 0.000 2.663 147 N HA 0.158 4.898 4.740 0.000 0.000 0.250 147 N C -0.084 175.417 175.510 -0.016 0.000 1.129 147 N CA -0.607 52.442 53.050 -0.002 0.000 0.995 147 N CB 0.491 38.936 38.487 -0.071 0.000 1.324 147 N HN 0.620 nan 8.380 nan 0.000 0.512 148 S N 1.799 117.513 115.700 0.024 0.000 2.599 148 S HA -0.023 4.447 4.470 0.000 0.000 0.303 148 S C -1.476 173.120 174.600 -0.007 0.000 1.267 148 S CA -0.962 57.252 58.200 0.022 0.000 1.055 148 S CB 0.646 63.857 63.200 0.018 0.000 0.790 148 S HN 0.325 nan 8.310 nan 0.000 0.500 149 P HA -0.116 nan 4.420 nan 0.000 0.222 149 P C 0.543 177.834 177.300 -0.016 0.000 1.142 149 P CA 1.091 64.179 63.100 -0.019 0.000 0.788 149 P CB -0.050 31.647 31.700 -0.004 0.000 0.767 150 E N 0.814 121.009 120.200 -0.008 0.000 2.665 150 E HA -0.082 4.268 4.350 0.000 0.000 0.269 150 E C 1.084 177.677 176.600 -0.012 0.000 1.432 150 E CA 0.110 56.506 56.400 -0.007 0.000 1.176 150 E CB -0.550 29.149 29.700 -0.002 0.000 0.966 150 E HN 0.208 nan 8.360 nan 0.000 0.581 151 M N -1.127 118.468 119.600 -0.009 0.000 3.590 151 M HA -0.205 4.275 4.480 0.000 0.000 0.160 151 M C -0.887 175.403 176.300 -0.016 0.000 1.460 151 M CA 0.507 55.800 55.300 -0.011 0.000 0.958 151 M CB -1.633 30.962 32.600 -0.009 0.000 1.312 151 M HN 0.280 nan 8.290 nan 0.000 0.501 152 V N 2.318 122.223 119.914 -0.015 0.000 5.003 152 V HA 0.153 4.273 4.120 0.000 0.000 0.132 152 V C 1.971 178.057 176.094 -0.013 0.000 1.227 152 V CA 0.822 63.111 62.300 -0.018 0.000 1.094 152 V CB -0.624 31.184 31.823 -0.024 0.000 1.358 152 V HN 0.783 nan 8.190 nan 0.000 0.637 153 A N 0.038 122.852 122.820 -0.011 0.000 2.131 153 A HA 0.183 4.503 4.320 0.000 0.000 0.220 153 A C 1.757 179.337 177.584 -0.006 0.000 1.158 153 A CA 2.549 54.581 52.037 -0.008 0.000 0.665 153 A CB -0.360 18.636 19.000 -0.006 0.000 0.795 153 A HN 0.950 nan 8.150 nan 0.000 0.460 154 A N -1.878 120.938 122.820 -0.007 0.000 2.548 154 A HA 0.276 4.596 4.320 0.000 0.000 0.236 154 A C 1.583 179.164 177.584 -0.006 0.000 1.246 154 A CA 0.561 52.594 52.037 -0.005 0.000 0.993 154 A CB 0.038 19.035 19.000 -0.004 0.000 1.209 154 A HN 0.259 nan 8.150 nan 0.000 0.570 155 K N 1.188 121.583 120.400 -0.008 0.000 2.487 155 K HA 0.011 4.331 4.320 0.000 0.000 0.192 155 K C 0.419 177.014 176.600 -0.008 0.000 1.027 155 K CA 0.839 57.121 56.287 -0.008 0.000 1.054 155 K CB -0.032 32.461 32.500 -0.011 0.000 0.824 155 K HN 0.584 nan 8.250 nan 0.000 0.510 156 R N -2.362 118.133 120.500 -0.008 0.000 2.522 156 R HA 0.222 4.562 4.340 0.000 0.000 0.418 156 R C 0.631 176.928 176.300 -0.006 0.000 0.973 156 R CA -0.145 55.951 56.100 -0.007 0.000 1.096 156 R CB 0.127 30.422 30.300 -0.009 0.000 1.449 156 R HN 0.049 nan 8.270 nan 0.000 0.622 157 G N 0.461 109.258 108.800 -0.005 0.000 2.797 157 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 157 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 157 G C -0.101 174.797 174.900 -0.003 0.000 1.080 157 G CA -0.191 44.907 45.100 -0.004 0.000 0.897 157 G HN 0.108 nan 8.290 nan 0.000 0.641 158 K N -0.842 119.556 120.400 -0.003 0.000 1.860 158 K HA 0.101 4.421 4.320 0.000 0.000 0.320 158 K C 0.410 177.009 176.600 -0.002 0.000 1.716 158 K CA 1.570 57.855 56.287 -0.002 0.000 0.609 158 K CB -1.576 30.923 32.500 -0.002 0.000 0.915 158 K HN 1.446 nan 8.250 nan 0.000 0.766 159 S N 0.000 115.699 115.700 -0.002 0.000 2.498 159 S HA 0.000 4.470 4.470 0.000 0.000 0.327 159 S CA 0.000 nan 58.200 nan 0.000 1.107 159 S CB 0.000 nan 63.200 nan 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517