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 3koq_1_D DATA FIRST_RESID 2 DATA SEQUENCE NFVELAKKRY SCRNYQDRKV EKEKLEKVLD VARIAPTGGN RQPQRLIVIQ DATA SEQUENCE EKEGINKLSK AANIYDAPLA ILVCGDKDKV WTRPFDGKQL TDIDTSIVTD DATA SEQUENCE HXXLQATELG LASVWVCYFN PDIIREEFSL PDNLEPINIL LXGYESKIPE DATA SEQUENCE SPERHEKTRV PLSEIVSYET L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.539 175.510 0.049 0.000 1.280 2 N CA 0.000 53.081 53.050 0.052 0.000 0.885 2 N CB 0.000 38.520 38.487 0.056 0.000 1.341 3 F N 0.324 120.268 119.950 -0.009 0.000 2.113 3 F HA 0.057 4.583 4.527 -0.001 0.000 0.297 3 F C 2.022 177.814 175.800 -0.014 0.000 1.103 3 F CA 1.752 59.744 58.000 -0.014 0.000 1.248 3 F CB -0.200 38.788 39.000 -0.020 0.000 0.999 3 F HN 0.353 nan 8.300 nan 0.000 0.475 4 V N 0.380 120.278 119.914 -0.026 0.000 2.490 4 V HA -0.284 3.836 4.120 -0.001 0.000 0.250 4 V C 2.068 178.059 176.094 -0.171 0.000 1.061 4 V CA 2.492 64.727 62.300 -0.108 0.000 1.064 4 V CB -0.385 31.437 31.823 -0.001 0.000 0.670 4 V HN 0.456 nan 8.190 nan 0.000 0.461 5 E N -0.562 119.569 120.200 -0.116 0.000 2.106 5 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 5 E C 2.032 178.559 176.600 -0.121 0.000 0.984 5 E CA 1.422 57.771 56.400 -0.085 0.000 0.806 5 E CB -0.183 29.492 29.700 -0.040 0.000 0.750 5 E HN 0.522 nan 8.360 nan 0.000 0.458 6 L N 0.885 121.986 121.223 -0.203 0.000 2.017 6 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 6 L C 2.193 178.899 176.870 -0.274 0.000 1.073 6 L CA 2.008 56.712 54.840 -0.226 0.000 0.745 6 L CB -0.570 41.325 42.059 -0.275 0.000 0.894 6 L HN 0.040 nan 8.230 nan 0.000 0.432 7 A N -0.963 121.572 122.820 -0.475 0.000 1.972 7 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 7 A C 2.331 179.828 177.584 -0.146 0.000 1.169 7 A CA 1.816 53.638 52.037 -0.358 0.000 0.635 7 A CB -0.459 18.258 19.000 -0.472 0.000 0.810 7 A HN 0.503 nan 8.150 nan 0.000 0.446 8 K N -0.410 119.913 120.400 -0.127 0.000 2.062 8 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 8 K C 2.186 178.870 176.600 0.140 0.000 1.051 8 K CA 1.376 57.669 56.287 0.010 0.000 0.941 8 K CB -0.114 32.375 32.500 -0.018 0.000 0.719 8 K HN 0.505 nan 8.250 nan 0.000 0.440 9 K N 1.585 122.021 120.400 0.060 0.000 2.063 9 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 9 K C 0.914 177.622 176.600 0.179 0.000 1.048 9 K CA 0.720 57.067 56.287 0.099 0.000 0.928 9 K CB 0.040 32.569 32.500 0.049 0.000 0.713 9 K HN -0.062 nan 8.250 nan 0.000 0.442 10 R N 0.831 121.390 120.500 0.098 0.000 2.538 10 R HA -0.066 4.274 4.340 -0.001 0.000 0.282 10 R C -1.043 175.354 176.300 0.162 0.000 1.009 10 R CA 0.381 56.523 56.100 0.070 0.000 1.063 10 R CB 0.183 30.493 30.300 0.017 0.000 0.945 10 R HN 0.213 nan 8.270 nan 0.000 0.414 11 Y N -0.706 119.609 120.300 0.024 0.000 2.677 11 Y HA 0.437 4.987 4.550 -0.001 0.000 0.334 11 Y C -1.173 174.738 175.900 0.018 0.000 1.154 11 Y CA -1.231 56.876 58.100 0.010 0.000 1.070 11 Y CB 0.875 39.316 38.460 -0.031 0.000 1.294 11 Y HN 0.324 nan 8.280 nan 0.000 0.475 12 S N 1.350 117.071 115.700 0.035 0.000 2.430 12 S HA 0.346 4.815 4.470 -0.001 0.000 0.289 12 S C -0.731 173.848 174.600 -0.035 0.000 1.143 12 S CA -0.593 57.589 58.200 -0.029 0.000 1.067 12 S CB 0.191 63.426 63.200 0.058 0.000 0.964 12 S HN 0.824 nan 8.310 nan 0.000 0.485 13 C N 5.394 124.568 119.300 -0.210 0.000 2.295 13 C HA 0.540 4.999 4.460 -0.001 0.000 0.331 13 C C 0.983 175.792 174.990 -0.302 0.000 1.280 13 C CA -0.615 58.250 59.018 -0.254 0.000 1.746 13 C CB -0.400 27.050 27.740 -0.482 0.000 2.328 13 C HN 1.020 nan 8.230 nan 0.000 0.521 14 R N 3.267 123.528 120.500 -0.399 0.000 2.600 14 R HA 0.227 4.567 4.340 -0.001 0.000 0.392 14 R C -0.852 175.228 176.300 -0.368 0.000 1.032 14 R CA -0.017 55.739 56.100 -0.574 0.000 1.139 14 R CB 0.022 29.787 30.300 -0.892 0.000 1.400 14 R HN 0.706 nan 8.270 nan 0.000 0.566 15 N N 0.430 118.867 118.700 -0.438 0.000 2.577 15 N HA 0.237 4.976 4.740 -0.001 0.000 0.275 15 N C -1.784 173.501 175.510 -0.375 0.000 1.091 15 N CA -0.429 52.477 53.050 -0.240 0.000 0.843 15 N CB 1.122 39.520 38.487 -0.148 0.000 1.295 15 N HN -0.000 nan 8.380 nan 0.000 0.530 16 Y N 0.620 120.959 120.300 0.065 0.000 2.377 16 Y HA 0.356 4.905 4.550 -0.001 0.000 0.339 16 Y C 0.788 176.741 175.900 0.087 0.000 1.011 16 Y CA -0.783 57.365 58.100 0.080 0.000 1.093 16 Y CB 1.241 39.749 38.460 0.081 0.000 1.201 16 Y HN 0.271 nan 8.280 nan 0.000 0.455 17 Q N 1.259 121.211 119.800 0.253 0.000 2.492 17 Q HA -0.052 4.287 4.340 -0.001 0.000 0.238 17 Q C 0.582 176.694 176.000 0.187 0.000 1.045 17 Q CA -0.231 55.684 55.803 0.188 0.000 0.934 17 Q CB 0.633 29.478 28.738 0.178 0.000 1.276 17 Q HN 0.695 nan 8.270 nan 0.000 0.521 18 D N 0.697 121.171 120.400 0.124 0.000 2.263 18 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 18 D C 0.173 176.537 176.300 0.106 0.000 0.971 18 D CA 0.618 54.677 54.000 0.100 0.000 0.867 18 D CB 0.216 41.055 40.800 0.065 0.000 0.929 18 D HN 0.317 nan 8.370 nan 0.000 0.492 19 R N 1.079 121.656 120.500 0.127 0.000 2.502 19 R HA -0.040 4.299 4.340 -0.001 0.000 0.292 19 R C 0.092 176.510 176.300 0.197 0.000 0.998 19 R CA -0.033 56.141 56.100 0.123 0.000 1.056 19 R CB 0.414 30.753 30.300 0.066 0.000 0.939 19 R HN -0.227 nan 8.270 nan 0.000 0.411 20 K N 2.825 123.307 120.400 0.136 0.000 2.168 20 K HA 0.133 4.452 4.320 -0.001 0.000 0.258 20 K C -0.402 176.316 176.600 0.197 0.000 1.010 20 K CA -0.460 55.903 56.287 0.126 0.000 0.929 20 K CB 1.123 33.666 32.500 0.071 0.000 0.998 20 K HN 0.339 nan 8.250 nan 0.000 0.479 21 V N 2.810 122.800 119.914 0.127 0.000 2.508 21 V HA 0.000 4.119 4.120 -0.001 0.000 0.281 21 V C 0.283 176.436 176.094 0.098 0.000 1.041 21 V CA -0.342 62.029 62.300 0.118 0.000 1.016 21 V CB 0.492 32.317 31.823 0.004 0.000 0.984 21 V HN 0.568 nan 8.190 nan 0.000 0.478 22 E N 3.366 123.643 120.200 0.128 0.000 2.414 22 E HA 0.042 4.391 4.350 -0.001 0.000 0.263 22 E C 1.068 177.696 176.600 0.047 0.000 1.000 22 E CA 0.030 56.479 56.400 0.082 0.000 0.914 22 E CB 0.462 30.216 29.700 0.089 0.000 0.948 22 E HN 0.566 nan 8.360 nan 0.000 0.444 23 K N 2.987 123.406 120.400 0.032 0.000 2.074 23 K HA -0.318 4.001 4.320 -0.001 0.000 0.209 23 K C 1.735 178.346 176.600 0.017 0.000 1.048 23 K CA 1.907 58.205 56.287 0.019 0.000 0.926 23 K CB 0.094 32.603 32.500 0.015 0.000 0.713 23 K HN 0.649 nan 8.250 nan 0.000 0.444 24 E N 0.515 120.730 120.200 0.024 0.000 2.085 24 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 24 E C 1.644 178.258 176.600 0.022 0.000 0.994 24 E CA 1.510 57.923 56.400 0.022 0.000 0.801 24 E CB 0.148 29.864 29.700 0.027 0.000 0.743 24 E HN 0.302 nan 8.360 nan 0.000 0.453 25 K N 0.118 120.535 120.400 0.029 0.000 2.062 25 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 25 K C 2.296 178.898 176.600 0.003 0.000 1.051 25 K CA 0.827 57.127 56.287 0.021 0.000 0.941 25 K CB -0.235 32.285 32.500 0.033 0.000 0.719 25 K HN 0.117 nan 8.250 nan 0.000 0.440 26 L N 2.348 123.571 121.223 -0.001 0.000 2.013 26 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 26 L C 1.829 178.692 176.870 -0.011 0.000 1.073 26 L CA 1.900 56.731 54.840 -0.014 0.000 0.753 26 L CB -0.420 41.631 42.059 -0.014 0.000 0.890 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 E N -0.533 119.665 120.200 -0.003 0.000 2.118 27 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 27 E C 2.176 178.777 176.600 0.001 0.000 0.992 27 E CA 1.532 57.931 56.400 -0.002 0.000 0.804 27 E CB -0.109 29.592 29.700 0.002 0.000 0.741 27 E HN 0.515 nan 8.360 nan 0.000 0.458 28 K N 0.211 120.614 120.400 0.005 0.000 2.097 28 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 28 K C 2.098 178.703 176.600 0.008 0.000 1.050 28 K CA 0.803 57.096 56.287 0.009 0.000 0.938 28 K CB 0.068 32.575 32.500 0.013 0.000 0.718 28 K HN -0.034 nan 8.250 nan 0.000 0.442 29 V N 1.738 121.651 119.914 -0.001 0.000 2.295 29 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 29 V C 2.149 178.240 176.094 -0.005 0.000 1.049 29 V CA 1.630 63.926 62.300 -0.006 0.000 1.024 29 V CB -0.396 31.412 31.823 -0.026 0.000 0.648 29 V HN 0.290 nan 8.190 nan 0.000 0.447 30 L N -0.310 120.905 121.223 -0.013 0.000 2.083 30 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 30 L C 2.370 179.238 176.870 -0.003 0.000 1.083 30 L CA 1.355 56.185 54.840 -0.016 0.000 0.752 30 L CB -0.740 41.306 42.059 -0.021 0.000 0.899 30 L HN 0.340 nan 8.230 nan 0.000 0.433 31 D N -0.103 120.301 120.400 0.006 0.000 2.149 31 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 31 D C 2.192 178.510 176.300 0.029 0.000 0.990 31 D CA 1.769 55.778 54.000 0.014 0.000 0.839 31 D CB -0.119 40.691 40.800 0.017 0.000 0.948 31 D HN 0.353 nan 8.370 nan 0.000 0.460 32 V N -1.390 118.553 119.914 0.048 0.000 3.041 32 V HA 0.124 4.243 4.120 -0.001 0.000 0.260 32 V C 2.161 178.305 176.094 0.084 0.000 1.105 32 V CA 1.237 63.599 62.300 0.104 0.000 1.125 32 V CB -0.615 31.295 31.823 0.145 0.000 0.730 32 V HN 0.076 nan 8.190 nan 0.000 0.479 33 A N 1.037 123.872 122.820 0.025 0.000 1.969 33 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 33 A C 2.473 180.033 177.584 -0.040 0.000 1.169 33 A CA 1.903 53.926 52.037 -0.023 0.000 0.635 33 A CB -0.518 18.460 19.000 -0.036 0.000 0.810 33 A HN 0.645 nan 8.150 nan 0.000 0.445 34 R N -0.452 120.036 120.500 -0.019 0.000 2.080 34 R HA 0.129 4.468 4.340 -0.001 0.000 0.222 34 R C 2.048 178.335 176.300 -0.020 0.000 1.107 34 R CA 1.114 57.201 56.100 -0.021 0.000 0.980 34 R CB -0.334 29.959 30.300 -0.010 0.000 0.879 34 R HN 0.489 nan 8.270 nan 0.000 0.439 35 I N 1.411 121.983 120.570 0.004 0.000 2.361 35 I HA -0.057 4.112 4.170 -0.001 0.000 0.251 35 I C 0.491 176.600 176.117 -0.013 0.000 1.133 35 I CA 0.669 61.981 61.300 0.020 0.000 1.413 35 I CB -0.378 37.661 38.000 0.065 0.000 1.073 35 I HN 0.262 nan 8.210 nan 0.000 0.424 36 A N 2.780 125.538 122.820 -0.103 0.000 2.555 36 A HA 0.139 4.458 4.320 -0.001 0.000 0.233 36 A C -2.229 175.242 177.584 -0.189 0.000 1.060 36 A CA -0.626 51.202 52.037 -0.348 0.000 0.759 36 A CB -0.771 17.896 19.000 -0.554 0.000 0.995 36 A HN 0.269 nan 8.150 nan 0.000 0.506 37 P HA 0.395 nan 4.420 nan 0.000 0.281 37 P C -0.437 176.806 177.300 -0.095 0.000 1.249 37 P CA -0.008 63.034 63.100 -0.097 0.000 0.810 37 P CB 1.357 33.017 31.700 -0.067 0.000 1.008 38 T N -2.298 112.215 114.554 -0.068 0.000 2.903 38 T HA 0.608 4.957 4.350 -0.001 0.000 0.299 38 T C 0.249 174.915 174.700 -0.057 0.000 1.093 38 T CA -0.877 61.193 62.100 -0.049 0.000 1.002 38 T CB 1.059 69.908 68.868 -0.032 0.000 1.127 38 T HN 0.426 nan 8.240 nan 0.000 0.488 39 G N -0.367 108.404 108.800 -0.050 0.000 2.305 39 G HA2 0.415 4.374 3.960 -0.001 0.000 0.243 39 G HA3 0.415 4.374 3.960 -0.001 0.000 0.243 39 G C 1.311 176.124 174.900 -0.144 0.000 1.288 39 G CA 0.122 45.147 45.100 -0.126 0.000 0.901 39 G HN 2.141 nan 8.290 nan 0.000 0.516 40 G N 2.085 110.731 108.800 -0.257 0.000 2.180 40 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.263 40 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.263 40 G C 0.894 175.748 174.900 -0.077 0.000 0.989 40 G CA 0.990 45.977 45.100 -0.188 0.000 0.692 40 G HN 1.898 nan 8.290 nan 0.000 0.526 41 N N -1.341 117.317 118.700 -0.069 0.000 2.696 41 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 41 N C 1.694 177.195 175.510 -0.014 0.000 1.090 41 N CA 1.597 54.623 53.050 -0.040 0.000 0.716 41 N CB -0.347 38.118 38.487 -0.037 0.000 1.020 41 N HN 0.634 nan 8.380 nan 0.000 0.548 42 R N 0.433 120.935 120.500 0.004 0.000 2.189 42 R HA 0.011 4.350 4.340 -0.001 0.000 0.218 42 R C 0.286 176.596 176.300 0.017 0.000 1.074 42 R CA 0.998 57.116 56.100 0.030 0.000 0.991 42 R CB -0.327 30.017 30.300 0.073 0.000 0.883 42 R HN 0.662 nan 8.270 nan 0.000 0.457 43 Q N 0.041 119.842 119.800 0.003 0.000 2.447 43 Q HA -0.125 4.214 4.340 -0.001 0.000 0.348 43 Q C -1.822 174.178 176.000 0.000 0.000 1.421 43 Q CA 0.287 56.086 55.803 -0.007 0.000 0.978 43 Q CB -0.781 27.950 28.738 -0.013 0.000 1.191 43 Q HN 0.322 nan 8.270 nan 0.000 0.371 44 P HA -0.121 nan 4.420 nan 0.000 0.249 44 P C -0.023 177.277 177.300 0.000 0.000 1.229 44 P CA 0.590 63.697 63.100 0.013 0.000 0.788 44 P CB 0.263 31.981 31.700 0.029 0.000 1.072 45 Q N 1.314 121.107 119.800 -0.011 0.000 2.327 45 Q HA 0.271 4.610 4.340 -0.001 0.000 0.254 45 Q C -0.620 175.361 176.000 -0.031 0.000 0.952 45 Q CA 0.014 55.803 55.803 -0.024 0.000 0.884 45 Q CB 1.235 29.951 28.738 -0.036 0.000 1.224 45 Q HN -0.099 nan 8.270 nan 0.000 0.422 46 R N 2.603 123.078 120.500 -0.042 0.000 2.510 46 R HA 0.474 4.813 4.340 -0.001 0.000 0.294 46 R C -1.911 174.343 176.300 -0.076 0.000 1.056 46 R CA -0.448 55.623 56.100 -0.048 0.000 0.918 46 R CB 0.804 31.081 30.300 -0.037 0.000 1.187 46 R HN 0.586 nan 8.270 nan 0.000 0.437 47 L N 5.395 126.570 121.223 -0.081 0.000 2.334 47 L HA 0.603 4.942 4.340 -0.001 0.000 0.276 47 L C -0.386 176.416 176.870 -0.113 0.000 1.014 47 L CA -0.496 54.279 54.840 -0.109 0.000 0.815 47 L CB 1.774 43.775 42.059 -0.097 0.000 1.268 47 L HN 0.604 nan 8.230 nan 0.000 0.428 48 I N 3.050 123.524 120.570 -0.160 0.000 2.410 48 I HA 0.336 4.505 4.170 -0.001 0.000 0.286 48 I C -0.575 175.450 176.117 -0.153 0.000 1.009 48 I CA -0.878 60.329 61.300 -0.154 0.000 1.111 48 I CB 1.820 39.684 38.000 -0.228 0.000 1.262 48 I HN 0.135 nan 8.210 nan 0.000 0.443 49 V N 7.686 127.542 119.914 -0.097 0.000 2.455 49 V HA 0.293 4.413 4.120 -0.001 0.000 0.273 49 V C 0.211 176.269 176.094 -0.060 0.000 1.045 49 V CA 0.042 62.292 62.300 -0.084 0.000 0.976 49 V CB 1.099 32.887 31.823 -0.058 0.000 0.993 49 V HN 0.473 nan 8.190 nan 0.000 0.475 50 I N 5.803 126.331 120.570 -0.070 0.000 2.411 50 I HA 0.362 4.532 4.170 -0.001 0.000 0.284 50 I C 0.495 176.593 176.117 -0.032 0.000 1.012 50 I CA -0.067 61.214 61.300 -0.031 0.000 1.119 50 I CB 1.418 39.401 38.000 -0.029 0.000 1.261 50 I HN 0.795 nan 8.210 nan 0.000 0.448 51 Q N 3.476 123.268 119.800 -0.013 0.000 2.040 51 Q HA 0.383 4.723 4.340 -0.001 0.000 0.212 51 Q C -0.389 175.609 176.000 -0.003 0.000 0.766 51 Q CA -0.408 55.386 55.803 -0.016 0.000 0.967 51 Q CB 0.888 29.615 28.738 -0.018 0.000 1.202 51 Q HN 0.563 nan 8.270 nan 0.000 0.446 52 E N 1.205 121.409 120.200 0.006 0.000 2.232 52 E HA 0.236 4.585 4.350 -0.001 0.000 0.264 52 E C -0.105 176.499 176.600 0.007 0.000 0.973 52 E CA -0.593 55.811 56.400 0.007 0.000 0.849 52 E CB 1.940 31.644 29.700 0.007 0.000 1.198 52 E HN 0.041 nan 8.360 nan 0.000 0.407 53 K N 1.545 121.947 120.400 0.002 0.000 2.044 53 K HA -0.284 4.035 4.320 -0.001 0.000 0.210 53 K C 1.836 178.432 176.600 -0.008 0.000 1.049 53 K CA 2.024 58.310 56.287 -0.002 0.000 0.927 53 K CB 0.062 32.560 32.500 -0.003 0.000 0.713 53 K HN 0.559 nan 8.250 nan 0.000 0.443 54 E N -0.816 119.375 120.200 -0.015 0.000 2.058 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 54 E C 1.912 178.485 176.600 -0.044 0.000 0.997 54 E CA 1.519 57.896 56.400 -0.037 0.000 0.801 54 E CB -0.292 29.380 29.700 -0.047 0.000 0.746 54 E HN 0.514 nan 8.360 nan 0.000 0.450 55 G N 1.163 109.963 108.800 0.001 0.000 2.402 55 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 55 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 55 G C 1.555 176.525 174.900 0.116 0.000 1.162 55 G CA 0.553 45.703 45.100 0.083 0.000 0.777 55 G HN 0.196 nan 8.290 nan 0.000 0.539 56 I N 1.836 122.438 120.570 0.052 0.000 2.163 56 I HA -0.140 4.029 4.170 -0.001 0.000 0.243 56 I C 2.336 178.466 176.117 0.022 0.000 1.085 56 I CA 1.098 62.416 61.300 0.029 0.000 1.347 56 I CB -1.000 37.002 38.000 0.004 0.000 1.044 56 I HN 0.107 nan 8.210 nan 0.000 0.408 57 N N 1.152 119.855 118.700 0.004 0.000 2.166 57 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 57 N C 1.781 177.282 175.510 -0.015 0.000 1.019 57 N CA 1.118 54.163 53.050 -0.008 0.000 0.856 57 N CB -0.256 38.219 38.487 -0.020 0.000 0.993 57 N HN 0.403 nan 8.380 nan 0.000 0.426 58 K N 0.682 121.059 120.400 -0.039 0.000 2.002 58 K HA -0.020 4.299 4.320 -0.001 0.000 0.209 58 K C 2.089 178.731 176.600 0.070 0.000 1.048 58 K CA 0.736 56.975 56.287 -0.079 0.000 0.930 58 K CB -0.285 31.995 32.500 -0.367 0.000 0.714 58 K HN 0.103 nan 8.250 nan 0.000 0.438 59 L N 0.904 122.237 121.223 0.184 0.000 2.043 59 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 59 L C 2.238 179.139 176.870 0.052 0.000 1.075 59 L CA 1.291 56.215 54.840 0.140 0.000 0.752 59 L CB -0.381 41.714 42.059 0.061 0.000 0.891 59 L HN 0.192 nan 8.230 nan 0.000 0.432 60 S N -0.612 115.105 115.700 0.028 0.000 2.469 60 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 60 S C 1.729 176.340 174.600 0.019 0.000 0.998 60 S CA 0.963 59.168 58.200 0.007 0.000 0.957 60 S CB -0.108 63.091 63.200 -0.002 0.000 0.764 60 S HN 0.393 nan 8.310 nan 0.000 0.514 61 K N 0.935 121.351 120.400 0.027 0.000 2.288 61 K HA 0.098 4.418 4.320 -0.001 0.000 0.201 61 K C 1.870 178.504 176.600 0.055 0.000 1.048 61 K CA 0.993 57.298 56.287 0.031 0.000 0.956 61 K CB -0.061 32.449 32.500 0.017 0.000 0.746 61 K HN 0.346 nan 8.250 nan 0.000 0.461 62 A N 0.384 123.248 122.820 0.073 0.000 2.167 62 A HA 0.475 4.794 4.320 -0.001 0.000 0.208 62 A C 0.504 178.181 177.584 0.155 0.000 1.198 62 A CA 0.340 52.446 52.037 0.115 0.000 0.863 62 A CB 0.588 19.659 19.000 0.118 0.000 0.904 62 A HN 0.184 nan 8.150 nan 0.000 0.484 63 A N -0.569 122.314 122.820 0.104 0.000 2.610 63 A HA 0.557 4.877 4.320 -0.001 0.000 0.291 63 A C -1.438 176.139 177.584 -0.011 0.000 1.086 63 A CA -0.623 51.479 52.037 0.108 0.000 0.677 63 A CB 0.455 19.541 19.000 0.143 0.000 1.278 63 A HN 0.036 nan 8.150 nan 0.000 0.414 64 N N 1.143 119.785 118.700 -0.097 0.000 2.401 64 N HA 0.254 4.993 4.740 -0.001 0.000 0.255 64 N C 0.472 175.663 175.510 -0.531 0.000 1.110 64 N CA -0.226 52.640 53.050 -0.307 0.000 0.949 64 N CB 0.371 38.610 38.487 -0.412 0.000 1.110 64 N HN 0.682 nan 8.380 nan 0.000 0.490 65 I N 1.016 121.383 120.570 -0.339 0.000 3.904 65 I HA 0.224 4.393 4.170 -0.001 0.000 0.333 65 I C -0.482 175.591 176.117 -0.074 0.000 1.361 65 I CA -0.444 60.718 61.300 -0.229 0.000 1.116 65 I CB -0.379 37.556 38.000 -0.108 0.000 1.028 65 I HN 0.236 nan 8.210 nan 0.000 0.398 66 Y N 1.112 121.467 120.300 0.092 0.000 3.721 66 Y HA -0.300 4.249 4.550 -0.001 0.000 0.218 66 Y C 0.520 176.521 175.900 0.167 0.000 1.188 66 Y CA 0.855 59.049 58.100 0.156 0.000 1.607 66 Y CB -2.967 35.654 38.460 0.269 0.000 1.496 66 Y HN 0.632 nan 8.280 nan 0.000 0.626 67 D N -2.759 117.740 120.400 0.165 0.000 2.882 67 D HA -0.184 4.455 4.640 -0.001 0.000 0.229 67 D C 0.745 177.075 176.300 0.049 0.000 1.167 67 D CA 1.099 55.163 54.000 0.106 0.000 0.759 67 D CB -0.987 39.898 40.800 0.141 0.000 1.088 67 D HN 0.780 nan 8.370 nan 0.000 0.425 68 A N 0.899 123.646 122.820 -0.122 0.000 2.498 68 A HA 0.296 4.615 4.320 -0.001 0.000 0.239 68 A C -0.429 177.013 177.584 -0.237 0.000 1.068 68 A CA -0.476 51.255 52.037 -0.509 0.000 0.766 68 A CB 0.462 18.965 19.000 -0.828 0.000 1.003 68 A HN 0.009 nan 8.150 nan 0.000 0.497 69 P HA 0.078 nan 4.420 nan 0.000 0.236 69 P C -0.138 177.110 177.300 -0.086 0.000 1.177 69 P CA 0.590 63.647 63.100 -0.073 0.000 0.773 69 P CB 0.265 31.965 31.700 0.000 0.000 0.878 70 L N -0.156 120.979 121.223 -0.148 0.000 2.493 70 L HA 0.735 5.075 4.340 -0.001 0.000 0.265 70 L C -1.893 174.881 176.870 -0.159 0.000 0.954 70 L CA -0.875 53.890 54.840 -0.125 0.000 0.844 70 L CB 2.009 44.002 42.059 -0.110 0.000 1.302 70 L HN -0.168 nan 8.230 nan 0.000 0.405 71 A N 5.660 128.399 122.820 -0.135 0.000 2.449 71 A HA 0.839 5.158 4.320 -0.001 0.000 0.302 71 A C -1.297 176.192 177.584 -0.159 0.000 1.048 71 A CA -0.505 51.440 52.037 -0.154 0.000 0.708 71 A CB 1.604 20.515 19.000 -0.148 0.000 1.274 71 A HN 0.601 nan 8.150 nan 0.000 0.410 72 I N 2.310 122.770 120.570 -0.183 0.000 2.389 72 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 72 I C -0.838 175.127 176.117 -0.252 0.000 0.999 72 I CA -0.740 60.442 61.300 -0.198 0.000 1.129 72 I CB 1.754 39.651 38.000 -0.172 0.000 1.288 72 I HN 0.580 nan 8.210 nan 0.000 0.444 73 L N 8.802 129.847 121.223 -0.296 0.000 2.278 73 L HA 0.370 4.710 4.340 -0.001 0.000 0.287 73 L C -0.485 176.223 176.870 -0.270 0.000 1.072 73 L CA 0.047 54.675 54.840 -0.355 0.000 0.819 73 L CB 1.009 42.763 42.059 -0.509 0.000 1.176 73 L HN 0.321 nan 8.230 nan 0.000 0.435 74 V N 5.453 125.225 119.914 -0.236 0.000 2.328 74 V HA 0.347 4.467 4.120 -0.001 0.000 0.278 74 V C 0.046 176.073 176.094 -0.111 0.000 1.021 74 V CA -0.570 61.630 62.300 -0.166 0.000 0.838 74 V CB 0.739 32.459 31.823 -0.172 0.000 0.999 74 V HN 0.874 nan 8.190 nan 0.000 0.447 75 C N 3.506 122.750 119.300 -0.094 0.000 2.358 75 C HA 0.889 5.349 4.460 -0.001 0.000 0.354 75 C C 1.012 175.990 174.990 -0.020 0.000 1.183 75 C CA -0.585 58.404 59.018 -0.049 0.000 2.150 75 C CB 1.268 28.973 27.740 -0.058 0.000 2.361 75 C HN 1.005 nan 8.230 nan 0.000 0.535 76 G N 0.533 109.337 108.800 0.006 0.000 2.415 76 G HA2 0.501 4.460 3.960 -0.001 0.000 0.327 76 G HA3 0.501 4.460 3.960 -0.001 0.000 0.327 76 G C -1.438 173.470 174.900 0.013 0.000 1.182 76 G CA 0.029 45.137 45.100 0.015 0.000 0.924 76 G HN 0.720 nan 8.290 nan 0.000 0.470 77 D N 1.577 121.984 120.400 0.011 0.000 2.396 77 D HA 0.265 4.905 4.640 -0.001 0.000 0.225 77 D C 0.958 177.267 176.300 0.016 0.000 1.121 77 D CA -0.589 53.417 54.000 0.010 0.000 0.853 77 D CB 1.512 42.316 40.800 0.006 0.000 1.043 77 D HN 0.122 nan 8.370 nan 0.000 0.500 78 K N 1.729 122.137 120.400 0.013 0.000 2.442 78 K HA -0.009 4.310 4.320 -0.001 0.000 0.198 78 K C 0.786 177.389 176.600 0.004 0.000 1.042 78 K CA 0.580 56.873 56.287 0.010 0.000 0.958 78 K CB 0.298 32.801 32.500 0.006 0.000 0.766 78 K HN 0.329 nan 8.250 nan 0.000 0.474 79 D N -0.017 120.386 120.400 0.006 0.000 2.347 79 D HA -0.002 4.637 4.640 -0.001 0.000 0.213 79 D C 1.071 177.377 176.300 0.010 0.000 0.985 79 D CA 0.751 54.753 54.000 0.003 0.000 0.879 79 D CB 0.357 41.159 40.800 0.002 0.000 0.919 79 D HN 0.184 nan 8.370 nan 0.000 0.526 80 K N -0.305 120.106 120.400 0.019 0.000 2.387 80 K HA 0.127 4.447 4.320 -0.001 0.000 0.197 80 K C 0.685 177.318 176.600 0.055 0.000 1.127 80 K CA -0.124 56.181 56.287 0.031 0.000 0.950 80 K CB 1.066 33.581 32.500 0.026 0.000 1.017 80 K HN -0.119 nan 8.250 nan 0.000 0.519 81 V N 1.845 121.793 119.914 0.056 0.000 2.872 81 V HA -0.090 4.029 4.120 -0.001 0.000 0.307 81 V C -0.596 175.580 176.094 0.138 0.000 1.072 81 V CA -0.102 62.255 62.300 0.095 0.000 1.148 81 V CB 0.346 32.214 31.823 0.074 0.000 0.954 81 V HN 0.261 nan 8.190 nan 0.000 0.490 82 W N 5.381 126.677 121.300 -0.007 0.000 2.190 82 W HA 0.385 5.044 4.660 -0.001 0.000 0.330 82 W C 0.089 176.603 176.519 -0.008 0.000 1.299 82 W CA -0.011 57.328 57.345 -0.010 0.000 1.215 82 W CB 0.615 30.070 29.460 -0.009 0.000 1.147 82 W HN 0.619 nan 8.180 nan 0.000 0.563 83 T N 7.051 121.165 114.554 -0.733 0.000 2.807 83 T HA 0.297 4.646 4.350 -0.001 0.000 0.279 83 T C -0.519 173.330 174.700 -1.419 0.000 0.993 83 T CA -0.835 60.819 62.100 -0.743 0.000 0.970 83 T CB 1.156 69.768 68.868 -0.426 0.000 0.950 83 T HN 0.425 nan 8.240 nan 0.000 0.441 84 R N 4.396 124.270 120.500 -1.043 0.000 2.298 84 R HA 0.224 4.563 4.340 -0.001 0.000 0.310 84 R C -1.550 174.445 176.300 -0.508 0.000 1.068 84 R CA -1.784 53.768 56.100 -0.913 0.000 0.957 84 R CB 0.609 30.797 30.300 -0.187 0.000 1.003 84 R HN 0.304 nan 8.270 nan 0.000 0.454 85 P HA -0.126 nan 4.420 nan 0.000 0.221 85 P C 0.533 177.647 177.300 -0.310 0.000 1.150 85 P CA 1.183 64.025 63.100 -0.429 0.000 0.800 85 P CB 0.033 31.447 31.700 -0.477 0.000 0.787 86 F N 2.046 121.967 119.950 -0.049 0.000 2.134 86 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 86 F C 1.699 177.480 175.800 -0.032 0.000 1.097 86 F CA 1.818 59.806 58.000 -0.021 0.000 1.264 86 F CB -0.941 38.063 39.000 0.008 0.000 1.001 86 F HN 0.101 nan 8.300 nan 0.000 0.479 87 D N -3.158 117.317 120.400 0.125 0.000 2.516 87 D HA 0.185 4.825 4.640 -0.001 0.000 0.241 87 D C 1.542 177.841 176.300 -0.002 0.000 1.246 87 D CA 0.639 54.677 54.000 0.064 0.000 0.808 87 D CB -0.226 40.624 40.800 0.083 0.000 1.147 87 D HN 0.250 nan 8.370 nan 0.000 0.527 88 G N 1.586 110.350 108.800 -0.061 0.000 2.155 88 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.257 88 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.257 88 G C 0.208 175.052 174.900 -0.093 0.000 0.983 88 G CA 0.495 45.532 45.100 -0.106 0.000 0.676 88 G HN 0.658 nan 8.290 nan 0.000 0.528 89 K N 0.630 120.996 120.400 -0.056 0.000 2.451 89 K HA 0.313 4.632 4.320 -0.001 0.000 0.280 89 K C 0.572 177.149 176.600 -0.039 0.000 1.020 89 K CA 0.234 56.513 56.287 -0.014 0.000 1.008 89 K CB 0.208 32.738 32.500 0.049 0.000 0.917 89 K HN 0.452 nan 8.250 nan 0.000 0.478 90 Q N 3.755 123.552 119.800 -0.003 0.000 2.266 90 Q HA 0.220 4.559 4.340 -0.001 0.000 0.261 90 Q C 0.151 176.204 176.000 0.088 0.000 0.985 90 Q CA -0.606 55.207 55.803 0.016 0.000 0.873 90 Q CB 1.529 30.266 28.738 -0.002 0.000 1.306 90 Q HN 0.643 nan 8.270 nan 0.000 0.447 91 L N 1.651 122.962 121.223 0.146 0.000 2.672 91 L HA 0.041 4.381 4.340 -0.001 0.000 0.236 91 L C 1.293 178.225 176.870 0.103 0.000 1.186 91 L CA 0.123 55.054 54.840 0.151 0.000 0.977 91 L CB -0.408 41.774 42.059 0.205 0.000 1.203 91 L HN 0.753 nan 8.230 nan 0.000 0.448 92 T N -0.824 113.779 114.554 0.082 0.000 2.746 92 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 92 T C 1.320 176.065 174.700 0.074 0.000 1.039 92 T CA 1.537 63.678 62.100 0.067 0.000 1.142 92 T CB -0.048 68.852 68.868 0.052 0.000 0.866 92 T HN 0.337 nan 8.240 nan 0.000 0.444 93 D N 0.555 121.003 120.400 0.081 0.000 2.183 93 D HA 0.101 4.740 4.640 -0.001 0.000 0.203 93 D C 2.030 178.396 176.300 0.110 0.000 0.969 93 D CA 0.450 54.510 54.000 0.099 0.000 0.842 93 D CB -0.221 40.632 40.800 0.088 0.000 0.957 93 D HN 0.375 nan 8.370 nan 0.000 0.484 94 I N 0.787 121.413 120.570 0.093 0.000 2.193 94 I HA -0.195 3.974 4.170 -0.001 0.000 0.240 94 I C 1.848 178.013 176.117 0.080 0.000 1.084 94 I CA 0.903 62.256 61.300 0.088 0.000 1.365 94 I CB -0.113 37.934 38.000 0.079 0.000 1.064 94 I HN -0.155 nan 8.210 nan 0.000 0.410 95 D N 0.883 121.322 120.400 0.065 0.000 2.092 95 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 95 D C 2.274 178.593 176.300 0.032 0.000 0.994 95 D CA 2.346 56.367 54.000 0.036 0.000 0.828 95 D CB -0.483 40.339 40.800 0.036 0.000 0.963 95 D HN 0.388 nan 8.370 nan 0.000 0.450 96 T N -2.093 112.492 114.554 0.051 0.000 2.915 96 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 96 T C 2.079 176.825 174.700 0.077 0.000 1.071 96 T CA 1.184 63.308 62.100 0.039 0.000 1.132 96 T CB -0.160 68.733 68.868 0.042 0.000 0.878 96 T HN -0.102 nan 8.240 nan 0.000 0.479 97 S N 1.125 116.929 115.700 0.172 0.000 2.414 97 S HA 0.228 4.698 4.470 -0.001 0.000 0.227 97 S C 1.909 176.689 174.600 0.300 0.000 1.022 97 S CA 0.455 58.873 58.200 0.363 0.000 0.958 97 S CB -0.371 63.065 63.200 0.392 0.000 0.797 97 S HN 0.469 nan 8.310 nan 0.000 0.493 98 I N 1.267 121.929 120.570 0.154 0.000 2.163 98 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 98 I C 2.212 178.345 176.117 0.027 0.000 1.085 98 I CA 0.964 62.321 61.300 0.095 0.000 1.347 98 I CB -0.550 37.441 38.000 -0.015 0.000 1.044 98 I HN 0.130 nan 8.210 nan 0.000 0.408 99 V N 0.594 120.482 119.914 -0.043 0.000 2.255 99 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 99 V C 2.518 178.600 176.094 -0.019 0.000 1.051 99 V CA 2.684 64.939 62.300 -0.075 0.000 1.018 99 V CB -1.006 30.771 31.823 -0.076 0.000 0.641 99 V HN 0.496 nan 8.190 nan 0.000 0.445 100 T N -0.761 113.753 114.554 -0.066 0.000 2.746 100 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 100 T C 1.703 176.354 174.700 -0.082 0.000 1.039 100 T CA 1.759 63.704 62.100 -0.258 0.000 1.142 100 T CB -0.391 68.051 68.868 -0.710 0.000 0.866 100 T HN 0.585 nan 8.240 nan 0.000 0.444 101 D N 0.183 120.714 120.400 0.219 0.000 2.092 101 D HA -0.092 4.547 4.640 -0.001 0.000 0.193 101 D C 0.983 177.451 176.300 0.281 0.000 0.994 101 D CA 1.025 55.260 54.000 0.392 0.000 0.828 101 D CB -0.215 40.849 40.800 0.440 0.000 0.963 101 D HN 0.395 nan 8.370 nan 0.000 0.450 106 Q N 1.877 121.689 119.800 0.019 0.000 2.084 106 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 106 Q C 2.100 178.099 176.000 -0.002 0.000 0.978 106 Q CA 2.559 58.369 55.803 0.011 0.000 0.844 106 Q CB -0.177 28.572 28.738 0.019 0.000 0.898 106 Q HN 0.461 nan 8.270 nan 0.000 0.426 107 A N -0.479 122.334 122.820 -0.013 0.000 1.903 107 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 107 A C 2.334 179.895 177.584 -0.038 0.000 1.191 107 A CA 2.341 54.356 52.037 -0.036 0.000 0.638 107 A CB -1.320 17.649 19.000 -0.051 0.000 0.823 107 A HN 0.540 nan 8.150 nan 0.000 0.451 108 T N -0.701 113.835 114.554 -0.030 0.000 2.746 108 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 108 T C 1.827 176.520 174.700 -0.011 0.000 1.039 108 T CA 1.473 63.556 62.100 -0.029 0.000 1.142 108 T CB -0.266 68.584 68.868 -0.030 0.000 0.866 108 T HN 0.707 nan 8.240 nan 0.000 0.444 109 E N 0.670 120.866 120.200 -0.007 0.000 2.160 109 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 109 E C 1.465 178.074 176.600 0.016 0.000 0.991 109 E CA 0.739 57.141 56.400 0.004 0.000 0.810 109 E CB -0.143 29.562 29.700 0.008 0.000 0.742 109 E HN 0.473 nan 8.360 nan 0.000 0.466 110 L N -0.632 120.598 121.223 0.012 0.000 2.611 110 L HA 0.234 4.573 4.340 -0.001 0.000 0.229 110 L C 1.324 178.222 176.870 0.046 0.000 1.137 110 L CA 0.352 55.208 54.840 0.027 0.000 0.901 110 L CB 0.280 42.349 42.059 0.016 0.000 1.098 110 L HN 0.341 nan 8.230 nan 0.000 0.456 111 G N 0.419 109.242 108.800 0.038 0.000 2.159 111 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.256 111 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.256 111 G C 0.186 175.087 174.900 0.001 0.000 0.977 111 G CA -0.225 44.919 45.100 0.074 0.000 0.652 111 G HN 0.237 nan 8.290 nan 0.000 0.531 112 L N 0.772 121.925 121.223 -0.117 0.000 2.350 112 L HA 0.669 5.009 4.340 -0.001 0.000 0.275 112 L C 1.103 177.878 176.870 -0.158 0.000 1.099 112 L CA -0.249 54.424 54.840 -0.278 0.000 0.808 112 L CB 1.306 43.213 42.059 -0.254 0.000 1.149 112 L HN 0.311 nan 8.230 nan 0.000 0.442 113 A N 2.658 125.390 122.820 -0.146 0.000 2.287 113 A HA 0.727 5.046 4.320 -0.001 0.000 0.273 113 A C 0.015 177.592 177.584 -0.012 0.000 1.091 113 A CA -0.113 51.847 52.037 -0.129 0.000 0.817 113 A CB 0.877 19.806 19.000 -0.119 0.000 1.069 113 A HN 0.779 nan 8.150 nan 0.000 0.492 114 S N -1.203 114.461 115.700 -0.060 0.000 2.588 114 S HA 0.651 5.120 4.470 -0.001 0.000 0.269 114 S C -1.292 173.354 174.600 0.077 0.000 1.157 114 S CA -0.249 57.985 58.200 0.057 0.000 0.824 114 S CB 1.138 64.330 63.200 -0.013 0.000 1.126 114 S HN 2.080 nan 8.310 nan 0.000 0.464 115 V N 1.872 121.885 119.914 0.165 0.000 2.851 115 V HA 0.606 4.726 4.120 -0.001 0.000 0.307 115 V C -1.676 174.568 176.094 0.250 0.000 1.129 115 V CA -0.503 61.919 62.300 0.203 0.000 0.932 115 V CB 1.818 33.793 31.823 0.254 0.000 1.024 115 V HN 1.026 nan 8.190 nan 0.000 0.426 116 W N 6.545 127.896 121.300 0.084 0.000 2.287 116 W HA 0.634 5.293 4.660 -0.001 0.000 0.313 116 W C -1.187 175.414 176.519 0.138 0.000 1.267 116 W CA -0.286 57.115 57.345 0.093 0.000 1.201 116 W CB 1.550 31.058 29.460 0.080 0.000 1.196 116 W HN 0.455 nan 8.180 nan 0.000 0.536 117 V N 7.416 127.606 119.914 0.461 0.000 2.443 117 V HA 0.148 4.267 4.120 -0.001 0.000 0.293 117 V C 0.162 176.592 176.094 0.561 0.000 1.021 117 V CA -0.502 62.061 62.300 0.439 0.000 0.848 117 V CB 1.077 33.076 31.823 0.294 0.000 0.998 117 V HN 0.729 nan 8.190 nan 0.000 0.424 118 C N 3.172 122.757 119.300 0.474 0.000 3.228 118 C HA 0.191 4.650 4.460 -0.001 0.000 0.290 118 C C 0.946 175.898 174.990 -0.064 0.000 1.301 118 C CA -0.395 58.761 59.018 0.230 0.000 1.703 118 C CB -0.646 27.180 27.740 0.143 0.000 2.141 118 C HN 0.802 nan 8.230 nan 0.000 0.656 119 Y N 3.658 124.002 120.300 0.072 0.000 2.623 119 Y HA 0.444 4.993 4.550 -0.001 0.000 0.341 119 Y C -0.084 175.878 175.900 0.103 0.000 1.292 119 Y CA -1.003 57.107 58.100 0.017 0.000 1.840 119 Y CB -0.951 37.546 38.460 0.062 0.000 1.865 119 Y HN 0.395 nan 8.280 nan 0.000 0.440 120 F N 0.278 120.232 119.950 0.006 0.000 2.626 120 F HA 0.455 4.981 4.527 -0.001 0.000 0.311 120 F C -1.150 174.625 175.800 -0.042 0.000 1.088 120 F CA -1.724 56.288 58.000 0.020 0.000 0.949 120 F CB 0.967 39.989 39.000 0.037 0.000 1.322 120 F HN -0.019 nan 8.300 nan 0.000 0.461 121 N N 3.378 122.245 118.700 0.277 0.000 2.437 121 N HA 0.299 5.038 4.740 -0.001 0.000 0.243 121 N C -1.948 173.742 175.510 0.301 0.000 1.041 121 N CA -2.390 50.756 53.050 0.159 0.000 0.940 121 N CB 1.340 39.892 38.487 0.109 0.000 1.133 121 N HN 0.443 nan 8.380 nan 0.000 0.506 122 P HA -0.018 nan 4.420 nan 0.000 0.222 122 P C 0.340 177.747 177.300 0.178 0.000 1.153 122 P CA 0.765 64.065 63.100 0.334 0.000 0.798 122 P CB 0.670 32.499 31.700 0.215 0.000 0.796 123 D N 0.088 120.556 120.400 0.113 0.000 2.144 123 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 123 D C 2.112 178.461 176.300 0.082 0.000 0.978 123 D CA 0.861 54.908 54.000 0.078 0.000 0.833 123 D CB -0.658 40.171 40.800 0.049 0.000 0.961 123 D HN 0.211 nan 8.370 nan 0.000 0.470 124 I N 0.564 121.191 120.570 0.095 0.000 2.252 124 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 124 I C 2.312 178.497 176.117 0.114 0.000 1.102 124 I CA 0.652 62.004 61.300 0.086 0.000 1.385 124 I CB -0.070 37.980 38.000 0.083 0.000 1.064 124 I HN -0.024 nan 8.210 nan 0.000 0.414 125 I N 0.414 121.072 120.570 0.146 0.000 2.226 125 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 125 I C 2.713 178.957 176.117 0.212 0.000 1.100 125 I CA 1.374 62.785 61.300 0.185 0.000 1.374 125 I CB -0.413 37.593 38.000 0.011 0.000 1.057 125 I HN 0.177 nan 8.210 nan 0.000 0.413 126 R N 0.487 121.066 120.500 0.133 0.000 2.081 126 R HA -0.227 4.112 4.340 -0.001 0.000 0.235 126 R C 2.263 178.618 176.300 0.093 0.000 1.131 126 R CA 1.783 57.946 56.100 0.106 0.000 0.960 126 R CB -0.327 30.019 30.300 0.077 0.000 0.856 126 R HN 0.438 nan 8.270 nan 0.000 0.436 127 E N 0.679 120.920 120.200 0.069 0.000 2.028 127 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 127 E C 1.657 178.250 176.600 -0.011 0.000 0.988 127 E CA 1.022 57.438 56.400 0.027 0.000 0.799 127 E CB 0.202 29.911 29.700 0.016 0.000 0.755 127 E HN 0.190 nan 8.360 nan 0.000 0.447 128 E N -0.262 119.921 120.200 -0.029 0.000 2.153 128 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 128 E C 1.467 177.811 176.600 -0.425 0.000 0.988 128 E CA 0.920 57.188 56.400 -0.221 0.000 0.811 128 E CB -0.102 29.437 29.700 -0.268 0.000 0.746 128 E HN 0.374 nan 8.360 nan 0.000 0.466 129 F N 0.465 120.396 119.950 -0.032 0.000 2.664 129 F HA 0.150 4.677 4.527 -0.001 0.000 0.303 129 F C 0.547 176.331 175.800 -0.026 0.000 1.092 129 F CA -0.138 57.840 58.000 -0.035 0.000 1.305 129 F CB 0.196 39.166 39.000 -0.051 0.000 1.054 129 F HN -0.295 nan 8.300 nan 0.000 0.565 130 S N 1.537 117.285 115.700 0.079 0.000 3.550 130 S HA -0.212 4.257 4.470 -0.001 0.000 0.372 130 S C 0.140 174.779 174.600 0.065 0.000 0.966 130 S CA -0.011 58.219 58.200 0.050 0.000 1.229 130 S CB -2.008 61.204 63.200 0.020 0.000 0.917 130 S HN 0.263 nan 8.310 nan 0.000 0.496 131 L N 2.051 123.322 121.223 0.080 0.000 2.410 131 L HA 0.302 4.641 4.340 -0.001 0.000 0.273 131 L C -1.159 175.733 176.870 0.037 0.000 1.152 131 L CA -1.730 53.144 54.840 0.057 0.000 0.855 131 L CB -0.004 42.086 42.059 0.052 0.000 1.129 131 L HN 0.123 nan 8.230 nan 0.000 0.463 132 P HA 0.073 nan 4.420 nan 0.000 0.274 132 P C -0.391 176.919 177.300 0.018 0.000 1.246 132 P CA -0.423 62.688 63.100 0.019 0.000 0.795 132 P CB 0.869 32.577 31.700 0.014 0.000 1.006 133 D N 0.040 120.449 120.400 0.014 0.000 2.309 133 D HA -0.128 4.512 4.640 -0.001 0.000 0.212 133 D C 1.476 177.784 176.300 0.012 0.000 0.968 133 D CA 0.994 55.002 54.000 0.014 0.000 0.882 133 D CB -0.450 40.356 40.800 0.010 0.000 0.918 133 D HN 0.509 nan 8.370 nan 0.000 0.503 134 N N 0.427 119.133 118.700 0.010 0.000 2.463 134 N HA -0.087 4.653 4.740 -0.001 0.000 0.181 134 N C 0.295 175.811 175.510 0.010 0.000 1.078 134 N CA 0.122 53.177 53.050 0.008 0.000 0.902 134 N CB 0.301 38.791 38.487 0.005 0.000 0.970 134 N HN 0.191 nan 8.380 nan 0.000 0.451 135 L N 1.264 122.494 121.223 0.012 0.000 2.287 135 L HA 0.346 4.685 4.340 -0.001 0.000 0.287 135 L C -0.020 176.861 176.870 0.019 0.000 1.022 135 L CA -0.471 54.375 54.840 0.010 0.000 0.814 135 L CB 1.763 43.823 42.059 0.002 0.000 1.217 135 L HN 0.112 nan 8.230 nan 0.000 0.420 136 E N 6.362 126.577 120.200 0.025 0.000 2.151 136 E HA 0.386 4.735 4.350 -0.001 0.000 0.275 136 E C -2.467 174.164 176.600 0.052 0.000 0.936 136 E CA -2.044 54.383 56.400 0.045 0.000 0.777 136 E CB 1.979 31.709 29.700 0.050 0.000 1.108 136 E HN 0.225 nan 8.360 nan 0.000 0.401 137 P HA 0.084 nan 4.420 nan 0.000 0.282 137 P C 0.048 177.498 177.300 0.250 0.000 1.274 137 P CA -0.096 63.046 63.100 0.069 0.000 0.770 137 P CB 1.094 32.804 31.700 0.016 0.000 0.867 138 I N 1.665 122.353 120.570 0.197 0.000 3.345 138 I HA 0.170 4.340 4.170 -0.001 0.000 0.258 138 I C 0.691 177.047 176.117 0.399 0.000 1.134 138 I CA 0.925 62.385 61.300 0.267 0.000 1.457 138 I CB -0.558 37.536 38.000 0.156 0.000 1.425 138 I HN 0.315 nan 8.210 nan 0.000 0.461 139 N N 1.236 120.057 118.700 0.202 0.000 2.240 139 N HA 0.520 5.260 4.740 -0.001 0.000 0.302 139 N C -0.862 174.570 175.510 -0.130 0.000 1.106 139 N CA -0.342 52.778 53.050 0.117 0.000 0.778 139 N CB 3.129 41.502 38.487 -0.190 0.000 1.431 139 N HN -0.028 nan 8.380 nan 0.000 0.479 140 I N 1.631 122.128 120.570 -0.122 0.000 2.362 140 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 140 I C -0.678 175.299 176.117 -0.235 0.000 0.994 140 I CA -0.845 60.317 61.300 -0.229 0.000 1.158 140 I CB 1.647 39.517 38.000 -0.217 0.000 1.315 140 I HN 0.180 nan 8.210 nan 0.000 0.451 141 L N 8.211 129.263 121.223 -0.285 0.000 2.265 141 L HA 0.547 4.887 4.340 -0.001 0.000 0.289 141 L C -0.628 176.149 176.870 -0.156 0.000 1.033 141 L CA 0.037 54.731 54.840 -0.244 0.000 0.814 141 L CB 0.718 42.597 42.059 -0.300 0.000 1.203 141 L HN 0.466 nan 8.230 nan 0.000 0.423 145 Y N 0.799 121.259 120.300 0.267 0.000 2.335 145 Y HA 0.574 5.124 4.550 -0.001 0.000 0.338 145 Y C 0.359 176.314 175.900 0.092 0.000 0.977 145 Y CA -0.654 57.535 58.100 0.147 0.000 1.114 145 Y CB 2.058 40.577 38.460 0.097 0.000 1.182 145 Y HN 0.644 nan 8.280 nan 0.000 0.463 146 E N 1.091 121.366 120.200 0.124 0.000 2.465 146 E HA 0.003 4.352 4.350 -0.001 0.000 0.260 146 E C 0.574 177.207 176.600 0.055 0.000 0.980 146 E CA 0.621 57.029 56.400 0.013 0.000 0.927 146 E CB 0.746 30.500 29.700 0.091 0.000 0.934 146 E HN 0.621 nan 8.360 nan 0.000 0.459 147 S N 3.574 119.273 115.700 -0.001 0.000 2.503 147 S HA 0.154 4.624 4.470 -0.001 0.000 0.215 147 S C 0.646 175.248 174.600 0.003 0.000 1.003 147 S CA -0.027 58.187 58.200 0.024 0.000 0.910 147 S CB 0.234 63.452 63.200 0.030 0.000 0.790 147 S HN 0.408 nan 8.310 nan 0.000 0.514 148 K N 0.461 120.850 120.400 -0.019 0.000 2.367 148 K HA 0.558 4.878 4.320 -0.001 0.000 0.260 148 K C -0.564 176.017 176.600 -0.032 0.000 0.980 148 K CA -0.789 55.482 56.287 -0.028 0.000 1.412 148 K CB 0.172 32.646 32.500 -0.044 0.000 2.934 148 K HN 0.095 nan 8.250 nan 0.000 0.985 149 I N 3.648 124.181 120.570 -0.062 0.000 2.336 149 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 149 I C -2.149 173.870 176.117 -0.162 0.000 0.991 149 I CA -2.347 58.901 61.300 -0.086 0.000 1.227 149 I CB 1.372 39.318 38.000 -0.091 0.000 1.366 149 I HN 0.303 nan 8.210 nan 0.000 0.466 150 P HA 0.063 nan 4.420 nan 0.000 0.269 150 P C -0.525 176.370 177.300 -0.676 0.000 1.215 150 P CA -0.242 62.562 63.100 -0.494 0.000 0.780 150 P CB 0.537 32.111 31.700 -0.210 0.000 0.898 151 E N 0.291 119.744 120.200 -1.243 0.000 2.408 151 E HA 0.072 4.421 4.350 -0.001 0.000 0.259 151 E C 0.340 176.681 176.600 -0.432 0.000 1.110 151 E CA 0.010 55.993 56.400 -0.694 0.000 0.929 151 E CB 0.275 29.608 29.700 -0.612 0.000 0.971 151 E HN 0.313 nan 8.360 nan 0.000 0.438 152 S N 1.929 117.479 115.700 -0.250 0.000 2.548 152 S HA 0.129 4.598 4.470 -0.001 0.000 0.277 152 S C -1.578 172.970 174.600 -0.087 0.000 1.315 152 S CA -1.396 56.717 58.200 -0.145 0.000 1.050 152 S CB 0.550 63.685 63.200 -0.108 0.000 0.918 152 S HN 0.210 nan 8.310 nan 0.000 0.497 153 P HA 0.039 nan 4.420 nan 0.000 0.230 153 P C 0.083 177.470 177.300 0.144 0.000 1.158 153 P CA 0.733 63.886 63.100 0.088 0.000 0.769 153 P CB 0.167 31.904 31.700 0.061 0.000 0.807 154 E N -0.105 120.132 120.200 0.063 0.000 2.585 154 E HA 0.076 4.426 4.350 -0.001 0.000 0.206 154 E C 1.557 178.177 176.600 0.033 0.000 1.007 154 E CA -0.100 56.353 56.400 0.089 0.000 1.028 154 E CB 0.041 29.766 29.700 0.043 0.000 1.087 154 E HN 0.485 nan 8.360 nan 0.000 0.455 155 R N -0.565 119.882 120.500 -0.088 0.000 2.236 155 R HA 0.007 4.346 4.340 -0.001 0.000 0.208 155 R C 0.817 177.006 176.300 -0.184 0.000 1.036 155 R CA 0.706 56.698 56.100 -0.180 0.000 1.001 155 R CB -0.439 29.697 30.300 -0.274 0.000 0.896 155 R HN 0.123 nan 8.270 nan 0.000 0.464 156 H N 1.981 121.046 119.070 -0.009 0.000 2.489 156 H HA -0.088 4.467 4.556 -0.001 0.000 0.293 156 H C 1.980 177.306 175.328 -0.004 0.000 1.066 156 H CA 1.541 57.587 56.048 -0.004 0.000 1.305 156 H CB 0.005 29.767 29.762 -0.000 0.000 1.386 156 H HN 0.473 nan 8.280 nan 0.000 0.551 157 E N 1.981 122.233 120.200 0.087 0.000 2.204 157 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 157 E C 1.193 177.804 176.600 0.020 0.000 0.990 157 E CA 1.305 57.734 56.400 0.048 0.000 0.821 157 E CB -0.073 29.647 29.700 0.032 0.000 0.750 157 E HN 0.477 nan 8.360 nan 0.000 0.477 158 K N 0.143 120.540 120.400 -0.005 0.000 2.284 158 K HA 0.043 4.362 4.320 -0.001 0.000 0.198 158 K C 1.793 178.380 176.600 -0.023 0.000 1.048 158 K CA 1.221 57.497 56.287 -0.019 0.000 0.987 158 K CB 0.410 32.888 32.500 -0.036 0.000 0.800 158 K HN 0.289 nan 8.250 nan 0.000 0.486 159 T N -1.297 113.237 114.554 -0.033 0.000 3.054 159 T HA 0.254 4.603 4.350 -0.001 0.000 0.255 159 T C 0.436 175.141 174.700 0.009 0.000 1.035 159 T CA -0.540 61.538 62.100 -0.036 0.000 0.941 159 T CB 0.320 69.130 68.868 -0.096 0.000 1.026 159 T HN -0.187 nan 8.240 nan 0.000 0.533 160 R N 1.505 122.028 120.500 0.039 0.000 2.725 160 R HA 0.572 4.911 4.340 -0.001 0.000 0.277 160 R C -0.320 176.003 176.300 0.038 0.000 0.987 160 R CA -0.722 55.411 56.100 0.056 0.000 0.901 160 R CB 1.966 32.328 30.300 0.104 0.000 1.207 160 R HN 0.243 nan 8.270 nan 0.000 0.463 161 V N -0.103 119.828 119.914 0.028 0.000 3.051 161 V HA 0.390 4.509 4.120 -0.001 0.000 0.306 161 V C -1.944 174.165 176.094 0.025 0.000 1.083 161 V CA -1.444 60.869 62.300 0.021 0.000 1.104 161 V CB -0.264 31.568 31.823 0.015 0.000 1.027 161 V HN 0.545 nan 8.190 nan 0.000 0.483 162 P HA 0.113 nan 4.420 nan 0.000 0.267 162 P C 0.619 177.933 177.300 0.023 0.000 1.200 162 P CA -0.269 62.846 63.100 0.024 0.000 0.772 162 P CB 0.472 32.185 31.700 0.022 0.000 0.855 163 L N 3.351 124.590 121.223 0.025 0.000 2.051 163 L HA -0.257 4.082 4.340 -0.001 0.000 0.214 163 L C 2.092 178.980 176.870 0.029 0.000 1.076 163 L CA 2.577 57.432 54.840 0.025 0.000 0.758 163 L CB -1.379 40.698 42.059 0.030 0.000 0.890 163 L HN 0.477 nan 8.230 nan 0.000 0.433 164 S N -1.887 113.836 115.700 0.039 0.000 2.469 164 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 164 S C 1.652 176.271 174.600 0.032 0.000 0.998 164 S CA 1.172 59.401 58.200 0.049 0.000 0.957 164 S CB -0.627 62.603 63.200 0.049 0.000 0.764 164 S HN 0.660 nan 8.310 nan 0.000 0.514 165 E N 0.847 121.060 120.200 0.021 0.000 2.371 165 E HA 0.122 4.471 4.350 -0.001 0.000 0.194 165 E C 1.706 178.309 176.600 0.004 0.000 1.012 165 E CA 0.962 57.370 56.400 0.013 0.000 0.860 165 E CB -0.096 29.611 29.700 0.011 0.000 0.811 165 E HN 0.916 nan 8.360 nan 0.000 0.502 166 I N -3.169 117.401 120.570 -0.001 0.000 4.082 166 I HA 0.195 4.364 4.170 -0.001 0.000 0.337 166 I C 0.013 176.109 176.117 -0.036 0.000 1.352 166 I CA -0.237 61.054 61.300 -0.015 0.000 1.097 166 I CB 1.004 38.996 38.000 -0.013 0.000 1.048 166 I HN -0.301 nan 8.210 nan 0.000 0.393 167 V N 2.079 121.969 119.914 -0.040 0.000 2.588 167 V HA 0.599 4.719 4.120 -0.001 0.000 0.304 167 V C -0.028 176.012 176.094 -0.090 0.000 1.042 167 V CA -0.207 62.031 62.300 -0.103 0.000 0.877 167 V CB 1.752 33.507 31.823 -0.113 0.000 0.996 167 V HN 0.505 nan 8.190 nan 0.000 0.425 168 S N 3.740 119.349 115.700 -0.151 0.000 2.667 168 S HA 0.817 5.286 4.470 -0.001 0.000 0.292 168 S C -1.512 172.934 174.600 -0.257 0.000 1.126 168 S CA -0.777 57.379 58.200 -0.074 0.000 0.881 168 S CB 1.821 65.022 63.200 0.001 0.000 1.132 168 S HN 0.401 nan 8.310 nan 0.000 0.492 169 Y N 1.344 121.643 120.300 -0.001 0.000 2.328 169 Y HA 0.469 5.018 4.550 -0.001 0.000 0.337 169 Y C 0.961 176.859 175.900 -0.002 0.000 0.966 169 Y CA -0.310 57.789 58.100 -0.001 0.000 1.136 169 Y CB 1.185 39.645 38.460 -0.001 0.000 1.170 169 Y HN 0.885 nan 8.280 nan 0.000 0.470 170 E N -1.190 119.063 120.200 0.089 0.000 5.150 170 E HA -0.253 4.096 4.350 -0.001 0.000 0.167 170 E C 0.351 176.966 176.600 0.025 0.000 1.196 170 E CA 1.862 58.294 56.400 0.053 0.000 2.189 170 E CB -1.355 28.386 29.700 0.068 0.000 1.820 170 E HN 0.692 nan 8.360 nan 0.000 0.420 171 T N -1.825 112.747 114.554 0.030 0.000 2.887 171 T HA 0.722 5.071 4.350 -0.001 0.000 0.292 171 T C 0.821 175.527 174.700 0.009 0.000 1.087 171 T CA -0.845 61.264 62.100 0.015 0.000 1.009 171 T CB 1.919 70.799 68.868 0.020 0.000 1.203 171 T HN 0.089 nan 8.240 nan 0.000 0.518 172 L N 0.000 121.224 121.223 0.001 0.000 2.949 172 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 172 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 172 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502