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 3gqr_1_H DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.768 175.800 -0.053 0.000 0.967 2 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 2 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 3 L N 3.214 124.153 121.223 -0.473 0.000 2.313 3 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 3 L C 0.773 177.505 176.870 -0.230 0.000 1.013 3 L CA -0.340 54.208 54.840 -0.488 0.000 0.816 3 L CB 1.657 43.405 42.059 -0.517 0.000 1.236 3 L HN 0.376 nan 8.230 nan 0.000 0.419 4 T N 0.406 114.842 114.554 -0.197 0.000 2.734 4 T HA 0.288 4.638 4.350 -0.000 0.000 0.314 4 T C 1.330 175.958 174.700 -0.121 0.000 1.057 4 T CA 0.095 62.119 62.100 -0.128 0.000 1.047 4 T CB 0.756 69.558 68.868 -0.109 0.000 0.991 4 T HN 0.651 nan 8.240 nan 0.000 0.540 5 A N 0.105 122.874 122.820 -0.085 0.000 1.930 5 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 5 A C 2.356 179.893 177.584 -0.078 0.000 1.175 5 A CA 1.674 53.668 52.037 -0.072 0.000 0.627 5 A CB -1.081 17.889 19.000 -0.050 0.000 0.815 5 A HN 1.031 nan 8.150 nan 0.000 0.443 6 E N -0.160 119.993 120.200 -0.079 0.000 2.023 6 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 6 E C 1.986 178.524 176.600 -0.103 0.000 1.003 6 E CA 1.613 57.966 56.400 -0.077 0.000 0.809 6 E CB -0.131 29.526 29.700 -0.072 0.000 0.755 6 E HN 0.743 nan 8.360 nan 0.000 0.449 7 E N 0.299 120.418 120.200 -0.136 0.000 2.077 7 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 7 E C 2.139 178.612 176.600 -0.211 0.000 0.989 7 E CA 1.046 57.334 56.400 -0.187 0.000 0.800 7 E CB 0.009 29.569 29.700 -0.233 0.000 0.746 7 E HN 0.136 nan 8.360 nan 0.000 0.452 8 K N -0.061 120.228 120.400 -0.185 0.000 2.113 8 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 8 K C 2.208 178.734 176.600 -0.123 0.000 1.047 8 K CA 1.238 57.426 56.287 -0.164 0.000 0.928 8 K CB -0.283 32.146 32.500 -0.117 0.000 0.716 8 K HN 0.187 nan 8.250 nan 0.000 0.446 9 G N 1.056 109.801 108.800 -0.092 0.000 2.403 9 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.216 9 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.216 9 G C 1.483 176.355 174.900 -0.048 0.000 1.154 9 G CA 0.284 45.352 45.100 -0.054 0.000 0.784 9 G HN 0.088 nan 8.290 nan 0.000 0.538 10 L N 0.190 121.366 121.223 -0.078 0.000 2.012 10 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 10 L C 2.937 179.781 176.870 -0.044 0.000 1.073 10 L CA 0.763 55.566 54.840 -0.061 0.000 0.748 10 L CB -0.426 41.576 42.059 -0.095 0.000 0.891 10 L HN 0.110 nan 8.230 nan 0.000 0.431 11 V N -0.477 119.318 119.914 -0.198 0.000 2.407 11 V HA -0.158 3.961 4.120 -0.000 0.000 0.245 11 V C 2.143 178.248 176.094 0.019 0.000 1.041 11 V CA 1.396 63.488 62.300 -0.346 0.000 1.040 11 V CB -0.531 30.845 31.823 -0.746 0.000 0.671 11 V HN 0.446 nan 8.190 nan 0.000 0.455 12 N N 0.963 119.665 118.700 0.003 0.000 2.142 12 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 12 N C 1.930 177.535 175.510 0.160 0.000 1.023 12 N CA 1.507 54.623 53.050 0.109 0.000 0.852 12 N CB -0.717 37.800 38.487 0.050 0.000 0.998 12 N HN 0.485 nan 8.380 nan 0.000 0.424 13 G N 2.255 111.114 108.800 0.097 0.000 2.672 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 13 G C 1.596 176.565 174.900 0.116 0.000 1.238 13 G CA 1.007 46.161 45.100 0.090 0.000 0.791 13 G HN 0.335 nan 8.290 nan 0.000 0.606 14 L N -1.044 120.248 121.223 0.114 0.000 2.083 14 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 14 L C 2.556 179.514 176.870 0.146 0.000 1.083 14 L CA 1.471 56.298 54.840 -0.022 0.000 0.752 14 L CB -0.195 41.812 42.059 -0.087 0.000 0.899 14 L HN 0.532 nan 8.230 nan 0.000 0.433 15 W N 0.462 121.849 121.300 0.143 0.000 2.402 15 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 15 W C 1.774 178.381 176.519 0.147 0.000 1.221 15 W CA 1.138 58.589 57.345 0.178 0.000 1.257 15 W CB -0.215 29.365 29.460 0.201 0.000 1.120 15 W HN 0.361 nan 8.180 nan 0.000 0.551 16 G N 0.486 109.441 108.800 0.259 0.000 2.882 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 16 G C 1.312 176.275 174.900 0.106 0.000 1.155 16 G CA 0.367 45.559 45.100 0.154 0.000 0.800 16 G HN 0.236 nan 8.290 nan 0.000 0.524 17 K N -0.599 119.882 120.400 0.134 0.000 2.450 17 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 17 K C 0.677 177.379 176.600 0.171 0.000 1.148 17 K CA -0.171 56.234 56.287 0.196 0.000 1.014 17 K CB 1.363 34.085 32.500 0.370 0.000 0.966 17 K HN 0.207 nan 8.250 nan 0.000 0.566 18 V N 1.091 121.047 119.914 0.070 0.000 2.614 18 V HA 0.252 4.371 4.120 -0.000 0.000 0.291 18 V C -0.224 175.773 176.094 -0.162 0.000 1.049 18 V CA -0.854 61.397 62.300 -0.081 0.000 1.038 18 V CB 0.973 32.585 31.823 -0.351 0.000 0.980 18 V HN 0.112 nan 8.190 nan 0.000 0.481 19 N N 3.963 122.587 118.700 -0.126 0.000 2.402 19 N HA 0.091 4.831 4.740 -0.000 0.000 0.252 19 N C 0.368 175.803 175.510 -0.125 0.000 1.118 19 N CA 0.447 53.431 53.050 -0.109 0.000 0.945 19 N CB 1.246 39.674 38.487 -0.098 0.000 1.147 19 N HN 0.785 nan 8.380 nan 0.000 0.495 20 V N 2.904 122.747 119.914 -0.118 0.000 3.461 20 V HA 0.008 4.128 4.120 -0.000 0.000 0.267 20 V C 0.595 176.660 176.094 -0.047 0.000 1.186 20 V CA 1.173 63.412 62.300 -0.101 0.000 1.154 20 V CB -0.170 31.610 31.823 -0.072 0.000 0.802 20 V HN 0.477 nan 8.190 nan 0.000 0.474 21 D N -0.196 120.179 120.400 -0.043 0.000 2.277 21 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 21 D C 2.073 178.352 176.300 -0.034 0.000 0.962 21 D CA 0.796 54.778 54.000 -0.029 0.000 0.865 21 D CB 0.218 41.001 40.800 -0.028 0.000 0.939 21 D HN 0.467 nan 8.370 nan 0.000 0.510 22 E N -0.417 119.754 120.200 -0.047 0.000 2.256 22 E HA 0.088 4.438 4.350 -0.000 0.000 0.198 22 E C 2.231 178.808 176.600 -0.037 0.000 0.908 22 E CA 0.127 56.503 56.400 -0.040 0.000 0.915 22 E CB -0.039 29.634 29.700 -0.045 0.000 0.890 22 E HN 0.056 nan 8.360 nan 0.000 0.484 23 V N 1.185 121.062 119.914 -0.062 0.000 2.358 23 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 23 V C 2.308 178.332 176.094 -0.116 0.000 1.047 23 V CA 2.060 64.297 62.300 -0.105 0.000 1.035 23 V CB -0.812 30.899 31.823 -0.187 0.000 0.658 23 V HN 0.314 nan 8.190 nan 0.000 0.452 24 G N -0.032 108.723 108.800 -0.075 0.000 2.408 24 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 24 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 24 G C 1.617 176.501 174.900 -0.028 0.000 1.150 24 G CA 0.872 45.950 45.100 -0.036 0.000 0.776 24 G HN 0.574 nan 8.290 nan 0.000 0.542 25 G N 0.589 109.373 108.800 -0.026 0.000 2.422 25 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 25 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 25 G C 1.563 176.438 174.900 -0.041 0.000 1.146 25 G CA 1.255 46.343 45.100 -0.019 0.000 0.769 25 G HN 0.530 nan 8.290 nan 0.000 0.547 26 E N 0.632 120.794 120.200 -0.064 0.000 2.106 26 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 26 E C 2.639 179.170 176.600 -0.116 0.000 0.984 26 E CA 1.340 57.683 56.400 -0.095 0.000 0.806 26 E CB -0.351 29.280 29.700 -0.115 0.000 0.750 26 E HN 0.292 nan 8.360 nan 0.000 0.458 27 A N 0.605 123.355 122.820 -0.117 0.000 1.855 27 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 27 A C 2.200 179.752 177.584 -0.053 0.000 1.191 27 A CA 1.413 53.388 52.037 -0.103 0.000 0.613 27 A CB -0.895 18.038 19.000 -0.112 0.000 0.829 27 A HN 0.395 nan 8.150 nan 0.000 0.442 28 L N 0.209 121.413 121.223 -0.032 0.000 2.083 28 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 28 L C 2.341 179.172 176.870 -0.066 0.000 1.083 28 L CA 2.215 57.038 54.840 -0.029 0.000 0.752 28 L CB -0.971 41.092 42.059 0.006 0.000 0.899 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 G N -0.433 108.333 108.800 -0.056 0.000 2.514 29 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 29 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 29 G C 1.744 176.604 174.900 -0.066 0.000 1.198 29 G CA 0.991 46.057 45.100 -0.058 0.000 0.780 29 G HN 0.424 nan 8.290 nan 0.000 0.565 30 R N -0.516 119.939 120.500 -0.075 0.000 2.148 30 R HA 0.094 4.434 4.340 -0.000 0.000 0.227 30 R C 2.464 178.723 176.300 -0.068 0.000 1.103 30 R CA 0.632 56.681 56.100 -0.085 0.000 0.983 30 R CB -0.378 29.861 30.300 -0.102 0.000 0.874 30 R HN 0.368 nan 8.270 nan 0.000 0.451 31 L N 0.920 122.130 121.223 -0.022 0.000 2.079 31 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 31 L C 1.718 178.587 176.870 -0.002 0.000 1.081 31 L CA 1.754 56.624 54.840 0.051 0.000 0.752 31 L CB -0.103 41.988 42.059 0.053 0.000 0.896 31 L HN 0.119 nan 8.230 nan 0.000 0.433 32 L N -2.365 118.827 121.223 -0.051 0.000 2.341 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 32 L C 2.166 179.000 176.870 -0.059 0.000 1.115 32 L CA 0.137 54.945 54.840 -0.052 0.000 0.820 32 L CB -0.421 41.606 42.059 -0.053 0.000 0.944 32 L HN 0.059 nan 8.230 nan 0.000 0.452 33 V N -0.926 118.941 119.914 -0.079 0.000 2.331 33 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 33 V C 2.344 178.349 176.094 -0.149 0.000 1.034 33 V CA 1.236 63.484 62.300 -0.087 0.000 1.027 33 V CB -0.030 31.745 31.823 -0.078 0.000 0.667 33 V HN 0.143 nan 8.190 nan 0.000 0.457 34 V N -1.199 118.563 119.914 -0.253 0.000 2.490 34 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 34 V C 0.776 176.446 176.094 -0.707 0.000 1.061 34 V CA 1.492 63.487 62.300 -0.508 0.000 1.064 34 V CB -0.716 30.682 31.823 -0.707 0.000 0.670 34 V HN 0.645 nan 8.190 nan 0.000 0.461 35 Y N -0.097 120.083 120.300 -0.200 0.000 2.748 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.359 35 Y C -1.787 173.838 175.900 -0.459 0.000 1.030 35 Y CA -2.756 55.069 58.100 -0.458 0.000 1.169 35 Y CB 0.518 38.431 38.460 -0.912 0.000 1.127 35 Y HN 0.119 nan 8.280 nan 0.000 0.644 36 P HA -0.162 nan 4.420 nan 0.000 0.228 36 P C 1.203 178.566 177.300 0.105 0.000 1.151 36 P CA 1.205 64.325 63.100 0.032 0.000 0.770 36 P CB -0.038 31.712 31.700 0.083 0.000 0.786 37 W N 1.344 122.737 121.300 0.155 0.000 2.595 37 W HA -0.047 4.612 4.660 -0.001 0.000 0.257 37 W C 1.380 178.016 176.519 0.195 0.000 1.267 37 W CA 1.541 58.967 57.345 0.135 0.000 1.300 37 W CB -2.147 27.383 29.460 0.117 0.000 1.120 37 W HN -0.103 nan 8.180 nan 0.000 0.618 38 T N -1.273 113.081 114.554 -0.333 0.000 2.962 38 T HA -0.193 4.156 4.350 -0.000 0.000 0.270 38 T C 1.516 176.413 174.700 0.329 0.000 1.088 38 T CA 1.545 63.671 62.100 0.043 0.000 1.127 38 T CB -0.599 68.221 68.868 -0.080 0.000 0.883 38 T HN 0.464 nan 8.240 nan 0.000 0.493 39 Q N 1.288 121.208 119.800 0.200 0.000 2.152 39 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 39 Q C 2.449 178.545 176.000 0.160 0.000 0.985 39 Q CA 1.635 57.571 55.803 0.222 0.000 0.863 39 Q CB -0.470 28.344 28.738 0.128 0.000 0.904 39 Q HN 0.678 nan 8.270 nan 0.000 0.422 40 R N 0.406 120.945 120.500 0.066 0.000 2.294 40 R HA -0.196 4.143 4.340 -0.000 0.000 0.250 40 R C 0.966 177.052 176.300 -0.358 0.000 1.181 40 R CA 1.465 57.483 56.100 -0.138 0.000 1.016 40 R CB -0.219 29.969 30.300 -0.187 0.000 0.869 40 R HN 0.222 nan 8.270 nan 0.000 0.476 41 F N -1.086 118.762 119.950 -0.170 0.000 2.746 41 F HA 0.227 4.754 4.527 -0.001 0.000 0.297 41 F C 0.269 175.546 175.800 -0.871 0.000 1.113 41 F CA -0.030 57.662 58.000 -0.513 0.000 1.367 41 F CB 0.544 39.134 39.000 -0.683 0.000 1.111 41 F HN -0.100 nan 8.300 nan 0.000 0.590 42 F N -0.341 119.528 119.950 -0.135 0.000 2.831 42 F HA 0.275 4.802 4.527 -0.000 0.000 0.355 42 F C 1.008 176.724 175.800 -0.140 0.000 1.341 42 F CA -0.716 57.033 58.000 -0.419 0.000 1.201 42 F CB -0.272 38.287 39.000 -0.736 0.000 1.058 42 F HN -0.174 nan 8.300 nan 0.000 0.514 43 E N 0.077 120.299 120.200 0.036 0.000 2.118 43 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 43 E C 2.247 178.938 176.600 0.151 0.000 0.992 43 E CA 1.633 58.080 56.400 0.079 0.000 0.804 43 E CB -0.295 29.420 29.700 0.024 0.000 0.741 43 E HN 0.355 nan 8.360 nan 0.000 0.458 44 S N -0.142 115.682 115.700 0.206 0.000 2.561 44 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 44 S C 0.969 175.804 174.600 0.392 0.000 0.977 44 S CA -0.023 58.331 58.200 0.257 0.000 0.926 44 S CB -0.265 63.078 63.200 0.239 0.000 0.769 44 S HN 0.086 nan 8.310 nan 0.000 0.533 45 F N 2.906 122.918 119.950 0.104 0.000 2.725 45 F HA 0.395 4.921 4.527 -0.001 0.000 0.303 45 F C 1.969 177.804 175.800 0.059 0.000 1.167 45 F CA -0.607 57.447 58.000 0.090 0.000 1.403 45 F CB -0.816 38.253 39.000 0.114 0.000 1.077 45 F HN 0.450 nan 8.300 nan 0.000 0.537 46 G N 0.534 109.457 108.800 0.205 0.000 2.536 46 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.280 46 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.280 46 G C -0.292 174.669 174.900 0.103 0.000 1.152 46 G CA 0.129 45.298 45.100 0.116 0.000 0.970 46 G HN 0.359 nan 8.290 nan 0.000 0.549 47 D N 1.257 121.702 120.400 0.074 0.000 2.325 47 D HA 0.515 5.155 4.640 -0.000 0.000 0.251 47 D C 0.874 177.212 176.300 0.064 0.000 1.196 47 D CA -0.032 54.003 54.000 0.058 0.000 0.866 47 D CB 0.158 40.980 40.800 0.038 0.000 1.101 47 D HN 0.472 nan 8.370 nan 0.000 0.476 48 L N 3.364 124.625 121.223 0.064 0.000 3.291 48 L HA 0.156 4.496 4.340 -0.000 0.000 0.307 48 L C 1.368 178.264 176.870 0.042 0.000 1.303 48 L CA -0.246 54.629 54.840 0.058 0.000 0.949 48 L CB 0.331 42.437 42.059 0.078 0.000 1.375 48 L HN 0.403 nan 8.230 nan 0.000 0.596 49 S N -1.688 114.033 115.700 0.034 0.000 2.458 49 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 49 S C 0.861 175.473 174.600 0.021 0.000 1.019 49 S CA 0.338 58.556 58.200 0.029 0.000 0.937 49 S CB 0.130 63.345 63.200 0.026 0.000 0.788 49 S HN 0.435 nan 8.310 nan 0.000 0.511 50 S N -0.788 114.921 115.700 0.016 0.000 2.651 50 S HA 0.837 5.306 4.470 -0.000 0.000 0.279 50 S C 0.811 175.412 174.600 0.002 0.000 1.148 50 S CA -0.450 57.754 58.200 0.008 0.000 0.837 50 S CB 1.105 64.309 63.200 0.006 0.000 1.138 50 S HN 0.348 nan 8.310 nan 0.000 0.478 51 A N 0.888 123.704 122.820 -0.006 0.000 1.877 51 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 51 A C 1.623 179.198 177.584 -0.014 0.000 1.186 51 A CA 1.887 53.915 52.037 -0.015 0.000 0.620 51 A CB -1.124 17.864 19.000 -0.020 0.000 0.822 51 A HN 0.871 nan 8.150 nan 0.000 0.443 52 D N -0.136 120.258 120.400 -0.009 0.000 2.178 52 D HA 0.003 4.642 4.640 -0.000 0.000 0.202 52 D C 2.121 178.417 176.300 -0.006 0.000 0.974 52 D CA 1.273 55.267 54.000 -0.009 0.000 0.841 52 D CB -0.189 40.606 40.800 -0.007 0.000 0.953 52 D HN 0.455 nan 8.370 nan 0.000 0.478 53 A N 0.596 123.415 122.820 -0.001 0.000 1.968 53 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 53 A C 2.267 179.855 177.584 0.008 0.000 1.169 53 A CA 0.467 52.507 52.037 0.005 0.000 0.638 53 A CB -0.367 18.640 19.000 0.011 0.000 0.812 53 A HN 0.138 nan 8.150 nan 0.000 0.446 54 I N -0.839 119.734 120.570 0.005 0.000 2.333 54 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 54 I C 2.307 178.421 176.117 -0.005 0.000 1.106 54 I CA 0.796 62.100 61.300 0.006 0.000 1.411 54 I CB -0.228 37.771 38.000 -0.003 0.000 1.082 54 I HN 0.208 nan 8.210 nan 0.000 0.420 55 M N 0.341 119.932 119.600 -0.015 0.000 2.319 55 M HA -0.068 4.411 4.480 -0.000 0.000 0.265 55 M C 2.374 178.663 176.300 -0.019 0.000 1.068 55 M CA 1.433 56.719 55.300 -0.023 0.000 1.118 55 M CB -1.181 31.401 32.600 -0.030 0.000 1.395 55 M HN 0.302 nan 8.290 nan 0.000 0.435 56 S N -0.917 114.774 115.700 -0.014 0.000 2.548 56 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 56 S C 0.805 175.397 174.600 -0.013 0.000 0.976 56 S CA -0.431 57.761 58.200 -0.015 0.000 0.908 56 S CB -0.416 62.777 63.200 -0.013 0.000 0.781 56 S HN 0.396 nan 8.310 nan 0.000 0.519 57 N N 1.979 120.675 118.700 -0.007 0.000 2.452 57 N HA 0.201 4.941 4.740 -0.000 0.000 0.266 57 N C 1.061 176.556 175.510 -0.025 0.000 1.209 57 N CA 0.615 53.660 53.050 -0.007 0.000 0.929 57 N CB 1.208 39.706 38.487 0.018 0.000 1.063 57 N HN 0.336 nan 8.380 nan 0.000 0.472 58 A N 5.291 128.085 122.820 -0.044 0.000 1.968 58 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 58 A C 2.031 179.552 177.584 -0.106 0.000 1.169 58 A CA 1.011 53.012 52.037 -0.059 0.000 0.638 58 A CB -0.077 18.891 19.000 -0.053 0.000 0.812 58 A HN 0.773 nan 8.150 nan 0.000 0.446 59 K N -0.303 119.988 120.400 -0.182 0.000 2.057 59 K HA -0.064 4.255 4.320 -0.000 0.000 0.207 59 K C 1.876 178.262 176.600 -0.356 0.000 1.049 59 K CA 1.400 57.427 56.287 -0.432 0.000 0.931 59 K CB -0.312 31.788 32.500 -0.666 0.000 0.714 59 K HN 0.317 nan 8.250 nan 0.000 0.440 60 V N 1.783 121.660 119.914 -0.063 0.000 2.307 60 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 60 V C 2.049 178.182 176.094 0.065 0.000 1.045 60 V CA 1.677 64.043 62.300 0.110 0.000 1.024 60 V CB -0.364 31.507 31.823 0.081 0.000 0.651 60 V HN 0.280 nan 8.190 nan 0.000 0.449 61 K N 0.153 120.557 120.400 0.008 0.000 2.103 61 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 61 K C 2.201 178.807 176.600 0.010 0.000 1.048 61 K CA 1.605 57.892 56.287 0.000 0.000 0.930 61 K CB -0.349 32.140 32.500 -0.018 0.000 0.716 61 K HN 0.508 nan 8.250 nan 0.000 0.444 62 A N 0.162 122.983 122.820 0.001 0.000 1.903 62 A HA -0.144 4.175 4.320 -0.000 0.000 0.213 62 A C 1.894 179.526 177.584 0.079 0.000 1.185 62 A CA 1.365 53.410 52.037 0.013 0.000 0.628 62 A CB -0.557 18.426 19.000 -0.028 0.000 0.830 62 A HN 0.371 nan 8.150 nan 0.000 0.446 63 H N -0.290 118.811 119.070 0.053 0.000 2.389 63 H HA 0.035 4.590 4.556 -0.001 0.000 0.299 63 H C 2.077 177.497 175.328 0.154 0.000 1.081 63 H CA 1.708 57.863 56.048 0.179 0.000 1.345 63 H CB -0.386 29.636 29.762 0.433 0.000 1.393 63 H HN 0.334 nan 8.280 nan 0.000 0.520 64 G N 0.502 109.337 108.800 0.059 0.000 2.418 64 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 64 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 64 G C 1.695 176.591 174.900 -0.007 0.000 1.158 64 G CA 0.801 45.901 45.100 0.000 0.000 0.771 64 G HN 0.462 nan 8.290 nan 0.000 0.545 65 K N 0.682 121.087 120.400 0.007 0.000 2.063 65 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 65 K C 2.441 179.064 176.600 0.039 0.000 1.048 65 K CA 1.488 57.789 56.287 0.024 0.000 0.928 65 K CB -0.148 32.364 32.500 0.020 0.000 0.713 65 K HN 0.256 nan 8.250 nan 0.000 0.442 66 K N 0.108 120.509 120.400 0.001 0.000 2.097 66 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 66 K C 2.078 178.690 176.600 0.021 0.000 1.050 66 K CA 1.259 57.551 56.287 0.008 0.000 0.938 66 K CB -0.051 32.448 32.500 -0.003 0.000 0.718 66 K HN -0.009 nan 8.250 nan 0.000 0.442 67 V N 1.907 121.792 119.914 -0.049 0.000 2.295 67 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 67 V C 2.272 178.552 176.094 0.309 0.000 1.049 67 V CA 1.444 63.799 62.300 0.092 0.000 1.024 67 V CB -0.402 31.450 31.823 0.048 0.000 0.648 67 V HN 0.197 nan 8.190 nan 0.000 0.447 68 L N 0.642 122.019 121.223 0.255 0.000 2.042 68 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 68 L C 2.297 179.414 176.870 0.412 0.000 1.076 68 L CA 1.973 57.028 54.840 0.358 0.000 0.749 68 L CB -0.853 41.322 42.059 0.194 0.000 0.893 68 L HN 0.344 nan 8.230 nan 0.000 0.432 69 N N -0.689 118.164 118.700 0.255 0.000 2.094 69 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 69 N C 2.046 177.673 175.510 0.195 0.000 1.023 69 N CA 1.670 54.845 53.050 0.208 0.000 0.857 69 N CB -0.559 38.001 38.487 0.122 0.000 1.013 69 N HN 0.594 nan 8.380 nan 0.000 0.426 70 S N -0.547 115.267 115.700 0.190 0.000 2.423 70 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 70 S C 2.004 176.709 174.600 0.175 0.000 1.014 70 S CA 0.378 58.649 58.200 0.118 0.000 0.965 70 S CB -0.632 62.653 63.200 0.142 0.000 0.785 70 S HN 0.184 nan 8.310 nan 0.000 0.495 71 F N 2.572 122.657 119.950 0.224 0.000 2.113 71 F HA -0.023 4.503 4.527 -0.000 0.000 0.297 71 F C 3.000 178.807 175.800 0.013 0.000 1.103 71 F CA 1.568 59.666 58.000 0.162 0.000 1.248 71 F CB -0.754 38.337 39.000 0.151 0.000 0.999 71 F HN 0.171 nan 8.300 nan 0.000 0.475 72 S N -0.090 115.797 115.700 0.312 0.000 2.370 72 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 72 S C 1.528 176.170 174.600 0.070 0.000 1.033 72 S CA 1.708 60.030 58.200 0.203 0.000 1.011 72 S CB -0.474 62.975 63.200 0.415 0.000 0.852 72 S HN 0.358 nan 8.310 nan 0.000 0.457 73 D N 1.013 121.439 120.400 0.044 0.000 2.178 73 D HA 0.012 4.651 4.640 -0.000 0.000 0.202 73 D C 2.094 178.317 176.300 -0.128 0.000 0.974 73 D CA 1.059 55.024 54.000 -0.058 0.000 0.841 73 D CB -0.808 39.923 40.800 -0.116 0.000 0.953 73 D HN 0.456 nan 8.370 nan 0.000 0.478 74 G N 0.609 109.345 108.800 -0.106 0.000 2.402 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 74 G C 1.685 176.595 174.900 0.017 0.000 1.162 74 G CA 0.208 45.304 45.100 -0.006 0.000 0.777 74 G HN 0.254 nan 8.290 nan 0.000 0.539 75 L N -0.154 121.048 121.223 -0.036 0.000 2.079 75 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 75 L C 2.861 179.705 176.870 -0.044 0.000 1.081 75 L CA 1.260 56.048 54.840 -0.087 0.000 0.752 75 L CB -0.209 41.700 42.059 -0.251 0.000 0.896 75 L HN 0.179 nan 8.230 nan 0.000 0.433 76 K N -0.372 120.007 120.400 -0.034 0.000 2.296 76 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 76 K C 0.852 177.438 176.600 -0.025 0.000 1.048 76 K CA 0.594 56.869 56.287 -0.020 0.000 0.966 76 K CB 0.081 32.575 32.500 -0.010 0.000 0.754 76 K HN 0.324 nan 8.250 nan 0.000 0.466 77 N N 0.913 119.590 118.700 -0.038 0.000 2.328 77 N HA 0.131 4.871 4.740 -0.000 0.000 0.247 77 N C 0.965 176.474 175.510 -0.003 0.000 1.165 77 N CA 0.074 53.099 53.050 -0.040 0.000 0.873 77 N CB 0.509 38.939 38.487 -0.095 0.000 1.125 77 N HN 0.095 nan 8.380 nan 0.000 0.513 78 I N 0.888 121.485 120.570 0.044 0.000 2.290 78 I HA -0.306 3.864 4.170 -0.000 0.000 0.253 78 I C 0.986 177.209 176.117 0.177 0.000 1.112 78 I CA 1.530 62.923 61.300 0.154 0.000 1.377 78 I CB 0.144 38.243 38.000 0.165 0.000 1.060 78 I HN 0.018 nan 8.210 nan 0.000 0.428 79 D N -0.665 119.789 120.400 0.089 0.000 2.360 79 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 79 D C 0.216 176.507 176.300 -0.016 0.000 1.047 79 D CA 0.591 54.632 54.000 0.068 0.000 0.854 79 D CB 0.068 40.900 40.800 0.053 0.000 0.936 79 D HN 0.253 nan 8.370 nan 0.000 0.514 80 D N 0.312 120.686 120.400 -0.042 0.000 2.468 80 D HA 0.164 4.804 4.640 -0.000 0.000 0.272 80 D C 0.866 177.119 176.300 -0.079 0.000 1.221 80 D CA -0.229 53.729 54.000 -0.071 0.000 0.860 80 D CB 0.229 40.998 40.800 -0.052 0.000 1.190 80 D HN -0.135 nan 8.370 nan 0.000 0.509 81 L N 1.394 122.550 121.223 -0.112 0.000 2.131 81 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 81 L C 2.205 179.104 176.870 0.048 0.000 1.087 81 L CA 0.603 55.432 54.840 -0.018 0.000 0.767 81 L CB -0.011 41.951 42.059 -0.162 0.000 0.917 81 L HN 0.180 nan 8.230 nan 0.000 0.441 82 K N 0.152 120.504 120.400 -0.081 0.000 2.074 82 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 82 K C 2.040 178.645 176.600 0.008 0.000 1.048 82 K CA 1.574 57.815 56.287 -0.076 0.000 0.926 82 K CB -0.452 31.903 32.500 -0.242 0.000 0.713 82 K HN 0.389 nan 8.250 nan 0.000 0.444 83 G N 0.114 108.897 108.800 -0.029 0.000 2.396 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 83 G C 1.572 176.425 174.900 -0.079 0.000 1.166 83 G CA 0.672 45.751 45.100 -0.034 0.000 0.793 83 G HN 0.351 nan 8.290 nan 0.000 0.533 84 A N 0.167 122.897 122.820 -0.150 0.000 1.978 84 A HA 0.124 4.443 4.320 -0.000 0.000 0.220 84 A C 1.842 179.105 177.584 -0.535 0.000 1.170 84 A CA 1.190 53.005 52.037 -0.369 0.000 0.636 84 A CB -0.413 18.277 19.000 -0.516 0.000 0.810 84 A HN 0.342 nan 8.150 nan 0.000 0.448 85 F N -1.353 118.547 119.950 -0.084 0.000 2.678 85 F HA 0.401 4.928 4.527 -0.001 0.000 0.305 85 F C 2.228 178.015 175.800 -0.023 0.000 1.090 85 F CA -0.080 57.871 58.000 -0.082 0.000 1.272 85 F CB -0.114 38.798 39.000 -0.146 0.000 1.060 85 F HN 0.215 nan 8.300 nan 0.000 0.576 86 A N 0.964 123.845 122.820 0.102 0.000 1.903 86 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 86 A C 2.330 179.966 177.584 0.088 0.000 1.191 86 A CA 1.905 54.004 52.037 0.103 0.000 0.638 86 A CB -0.434 18.604 19.000 0.063 0.000 0.823 86 A HN 0.310 nan 8.150 nan 0.000 0.451 87 K N -0.609 119.821 120.400 0.051 0.000 2.155 87 K HA 0.083 4.402 4.320 -0.000 0.000 0.203 87 K C 1.870 178.514 176.600 0.074 0.000 1.052 87 K CA 1.022 57.333 56.287 0.041 0.000 0.948 87 K CB -0.306 32.201 32.500 0.011 0.000 0.728 87 K HN 0.481 nan 8.250 nan 0.000 0.448 88 L N 0.695 121.991 121.223 0.122 0.000 2.156 88 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 88 L C 2.664 179.729 176.870 0.326 0.000 1.095 88 L CA 0.669 55.645 54.840 0.226 0.000 0.770 88 L CB -0.379 41.841 42.059 0.269 0.000 0.914 88 L HN 0.160 nan 8.230 nan 0.000 0.439 89 S N 0.033 115.872 115.700 0.232 0.000 2.353 89 S HA -0.227 4.242 4.470 -0.000 0.000 0.222 89 S C 1.842 176.516 174.600 0.123 0.000 1.035 89 S CA 1.679 60.033 58.200 0.257 0.000 1.025 89 S CB -0.066 63.286 63.200 0.253 0.000 0.902 89 S HN 0.446 nan 8.310 nan 0.000 0.440 90 E N 0.293 120.530 120.200 0.062 0.000 2.110 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 90 E C 2.092 178.659 176.600 -0.055 0.000 0.988 90 E CA 1.160 57.549 56.400 -0.018 0.000 0.804 90 E CB -0.272 29.432 29.700 0.007 0.000 0.745 90 E HN 0.395 nan 8.360 nan 0.000 0.458 91 L N 0.722 121.936 121.223 -0.015 0.000 1.970 91 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 91 L C 2.000 178.778 176.870 -0.153 0.000 1.071 91 L CA 2.092 56.879 54.840 -0.089 0.000 0.751 91 L CB -0.451 41.551 42.059 -0.096 0.000 0.889 91 L HN 0.093 nan 8.230 nan 0.000 0.432 92 H N -1.990 117.071 119.070 -0.015 0.000 2.421 92 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 92 H C 2.361 177.658 175.328 -0.053 0.000 1.087 92 H CA 1.710 57.796 56.048 0.064 0.000 1.330 92 H CB -0.606 29.332 29.762 0.294 0.000 1.388 92 H HN 0.578 nan 8.280 nan 0.000 0.526 93 C N 0.505 119.611 119.300 -0.324 0.000 2.541 93 C HA -0.110 4.349 4.460 -0.000 0.000 0.282 93 C C 2.261 177.033 174.990 -0.364 0.000 1.263 93 C CA 1.236 59.812 59.018 -0.735 0.000 1.709 93 C CB -0.490 26.433 27.740 -1.361 0.000 2.097 93 C HN 0.554 nan 8.230 nan 0.000 0.480 94 D N -0.004 120.230 120.400 -0.278 0.000 2.194 94 D HA -0.037 4.602 4.640 -0.000 0.000 0.204 94 D C 2.235 178.324 176.300 -0.352 0.000 0.964 94 D CA 1.163 55.054 54.000 -0.182 0.000 0.846 94 D CB -0.244 40.534 40.800 -0.037 0.000 0.962 94 D HN 0.639 nan 8.370 nan 0.000 0.490 95 K N -0.379 119.786 120.400 -0.391 0.000 2.306 95 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 95 K C 2.081 178.397 176.600 -0.474 0.000 1.083 95 K CA 0.039 56.106 56.287 -0.366 0.000 0.959 95 K CB 0.577 32.970 32.500 -0.178 0.000 0.994 95 K HN 0.013 nan 8.250 nan 0.000 0.492 96 L N 0.399 121.395 121.223 -0.377 0.000 2.375 96 L HA 0.090 4.430 4.340 -0.000 0.000 0.215 96 L C -0.119 176.755 176.870 0.006 0.000 1.108 96 L CA 0.169 54.911 54.840 -0.164 0.000 0.830 96 L CB -0.485 41.488 42.059 -0.144 0.000 0.959 96 L HN 0.328 nan 8.230 nan 0.000 0.457 97 H N -0.679 118.457 119.070 0.110 0.000 2.692 97 H HA -0.109 4.447 4.556 -0.001 0.000 0.316 97 H C -0.235 175.241 175.328 0.247 0.000 1.176 97 H CA 0.136 56.275 56.048 0.152 0.000 1.142 97 H CB -2.135 27.698 29.762 0.118 0.000 1.475 97 H HN 0.093 nan 8.280 nan 0.000 0.423 98 V N 1.174 121.246 119.914 0.264 0.000 2.465 98 V HA 0.053 4.173 4.120 -0.000 0.000 0.279 98 V C 1.052 177.192 176.094 0.077 0.000 1.045 98 V CA -0.527 61.820 62.300 0.078 0.000 0.938 98 V CB 2.002 33.802 31.823 -0.037 0.000 0.986 98 V HN 0.258 nan 8.190 nan 0.000 0.467 99 D N 6.721 127.099 120.400 -0.037 0.000 2.401 99 D HA 0.122 4.762 4.640 -0.000 0.000 0.254 99 D C -1.621 174.307 176.300 -0.619 0.000 1.192 99 D CA -1.713 52.168 54.000 -0.198 0.000 0.885 99 D CB 1.892 42.637 40.800 -0.091 0.000 1.147 99 D HN 0.248 nan 8.370 nan 0.000 0.478 100 P HA -0.085 nan 4.420 nan 0.000 0.228 100 P C 0.806 177.513 177.300 -0.989 0.000 1.151 100 P CA 0.569 62.665 63.100 -1.673 0.000 0.770 100 P CB 0.406 31.424 31.700 -1.136 0.000 0.786 101 E N -0.242 119.640 120.200 -0.531 0.000 2.268 101 E HA -0.101 4.248 4.350 -0.000 0.000 0.195 101 E C 1.545 178.026 176.600 -0.198 0.000 0.995 101 E CA 0.772 57.007 56.400 -0.275 0.000 0.836 101 E CB -0.760 28.837 29.700 -0.171 0.000 0.763 101 E HN 0.204 nan 8.360 nan 0.000 0.491 102 N N -0.244 118.312 118.700 -0.241 0.000 2.459 102 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 102 N C 0.998 176.514 175.510 0.011 0.000 1.046 102 N CA 0.456 53.453 53.050 -0.089 0.000 0.904 102 N CB -0.119 38.349 38.487 -0.032 0.000 0.964 102 N HN 0.193 nan 8.380 nan 0.000 0.444 103 F N 2.015 121.908 119.950 -0.096 0.000 2.171 103 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 103 F C 2.302 178.070 175.800 -0.053 0.000 1.090 103 F CA 0.458 58.399 58.000 -0.098 0.000 1.293 103 F CB -0.796 38.111 39.000 -0.155 0.000 1.013 103 F HN -0.020 nan 8.300 nan 0.000 0.486 104 R N 0.431 120.999 120.500 0.114 0.000 2.096 104 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 104 R C 2.255 178.586 176.300 0.050 0.000 1.139 104 R CA 1.698 57.838 56.100 0.066 0.000 0.952 104 R CB -0.949 29.362 30.300 0.019 0.000 0.854 104 R HN 0.295 nan 8.270 nan 0.000 0.436 105 L N 0.414 121.624 121.223 -0.020 0.000 2.042 105 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 105 L C 2.483 179.370 176.870 0.029 0.000 1.076 105 L CA 0.863 55.637 54.840 -0.109 0.000 0.749 105 L CB -0.537 41.266 42.059 -0.426 0.000 0.893 105 L HN 0.196 nan 8.230 nan 0.000 0.432 106 L N 0.342 121.606 121.223 0.069 0.000 2.072 106 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 106 L C 2.409 179.346 176.870 0.111 0.000 1.079 106 L CA 1.987 56.892 54.840 0.108 0.000 0.752 106 L CB -1.096 41.050 42.059 0.146 0.000 0.906 106 L HN 0.104 nan 8.230 nan 0.000 0.436 107 G N -0.692 108.200 108.800 0.153 0.000 2.440 107 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.218 107 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.218 107 G C 1.440 176.401 174.900 0.102 0.000 1.154 107 G CA 1.175 46.374 45.100 0.166 0.000 0.767 107 G HN 0.583 nan 8.290 nan 0.000 0.552 108 N N -0.425 118.335 118.700 0.100 0.000 2.216 108 N HA -0.041 4.698 4.740 -0.000 0.000 0.183 108 N C 2.176 177.728 175.510 0.071 0.000 1.017 108 N CA 0.622 53.730 53.050 0.097 0.000 0.861 108 N CB 0.029 38.584 38.487 0.113 0.000 0.986 108 N HN 0.162 nan 8.380 nan 0.000 0.428 109 V N 1.367 121.327 119.914 0.077 0.000 2.515 109 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 109 V C 2.124 178.180 176.094 -0.063 0.000 1.058 109 V CA 1.021 63.340 62.300 0.030 0.000 1.064 109 V CB -0.353 31.512 31.823 0.070 0.000 0.675 109 V HN 0.315 nan 8.190 nan 0.000 0.461 110 L N 0.064 121.243 121.223 -0.074 0.000 2.083 110 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 110 L C 2.307 179.061 176.870 -0.194 0.000 1.083 110 L CA 1.894 56.636 54.840 -0.162 0.000 0.752 110 L CB -0.508 41.413 42.059 -0.230 0.000 0.899 110 L HN 0.138 nan 8.230 nan 0.000 0.433 111 V N -1.376 118.471 119.914 -0.113 0.000 2.515 111 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 111 V C 2.554 178.500 176.094 -0.246 0.000 1.058 111 V CA 1.696 63.921 62.300 -0.126 0.000 1.064 111 V CB -0.754 31.127 31.823 0.096 0.000 0.675 111 V HN 0.625 nan 8.190 nan 0.000 0.461 112 C N -0.975 118.234 119.300 -0.151 0.000 2.446 112 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 112 C C 2.676 177.532 174.990 -0.224 0.000 1.366 112 C CA 0.412 59.348 59.018 -0.136 0.000 1.763 112 C CB -0.575 27.129 27.740 -0.060 0.000 1.929 112 C HN 0.438 nan 8.230 nan 0.000 0.509 113 V N 0.823 120.543 119.914 -0.324 0.000 2.407 113 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 113 V C 2.237 177.967 176.094 -0.607 0.000 1.041 113 V CA 1.544 63.541 62.300 -0.506 0.000 1.040 113 V CB -0.430 31.077 31.823 -0.526 0.000 0.671 113 V HN 0.525 nan 8.190 nan 0.000 0.455 114 L N 0.196 121.091 121.223 -0.547 0.000 2.131 114 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 114 L C 2.656 179.138 176.870 -0.648 0.000 1.092 114 L CA 1.420 55.944 54.840 -0.526 0.000 0.759 114 L CB -0.790 40.806 42.059 -0.772 0.000 0.903 114 L HN 0.353 nan 8.230 nan 0.000 0.435 115 A N -0.289 122.052 122.820 -0.798 0.000 1.854 115 A HA -0.261 4.058 4.320 -0.000 0.000 0.214 115 A C 2.164 179.724 177.584 -0.040 0.000 1.192 115 A CA 1.681 53.454 52.037 -0.439 0.000 0.611 115 A CB -0.893 17.992 19.000 -0.192 0.000 0.832 115 A HN 0.549 nan 8.150 nan 0.000 0.442 116 H N -1.464 117.528 119.070 -0.129 0.000 2.319 116 H HA -0.229 4.326 4.556 -0.001 0.000 0.299 116 H C 2.063 177.419 175.328 0.047 0.000 1.092 116 H CA 2.201 58.236 56.048 -0.022 0.000 1.302 116 H CB -0.130 29.619 29.762 -0.022 0.000 1.373 116 H HN 0.549 nan 8.280 nan 0.000 0.497 117 H N -1.414 117.709 119.070 0.088 0.000 2.457 117 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 117 H C 1.196 176.274 175.328 -0.416 0.000 1.064 117 H CA 1.509 57.453 56.048 -0.173 0.000 1.330 117 H CB -0.027 29.516 29.762 -0.365 0.000 1.395 117 H HN 0.440 nan 8.280 nan 0.000 0.541 118 F N -1.495 118.494 119.950 0.065 0.000 2.711 118 F HA 0.299 4.825 4.527 -0.000 0.000 0.296 118 F C 1.959 177.816 175.800 0.094 0.000 1.096 118 F CA 0.575 58.615 58.000 0.067 0.000 1.280 118 F CB 0.287 39.336 39.000 0.081 0.000 1.060 118 F HN 0.313 nan 8.300 nan 0.000 0.608 119 G N 0.816 109.762 108.800 0.243 0.000 2.591 119 G HA2 -0.496 3.463 3.960 -0.000 0.000 0.298 119 G HA3 -0.496 3.463 3.960 -0.000 0.000 0.298 119 G C 0.924 175.979 174.900 0.259 0.000 1.195 119 G CA 0.982 46.202 45.100 0.201 0.000 0.989 119 G HN 0.428 nan 8.290 nan 0.000 0.551 120 H N 1.393 120.545 119.070 0.137 0.000 2.489 120 H HA 0.036 4.592 4.556 -0.000 0.000 0.293 120 H C 2.156 177.564 175.328 0.132 0.000 1.066 120 H CA 2.155 58.272 56.048 0.115 0.000 1.305 120 H CB -0.079 29.727 29.762 0.075 0.000 1.386 120 H HN 0.427 nan 8.280 nan 0.000 0.551 121 D N -0.184 120.343 120.400 0.211 0.000 2.178 121 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 121 D C 0.451 176.830 176.300 0.131 0.000 0.974 121 D CA 0.558 54.653 54.000 0.159 0.000 0.841 121 D CB -0.441 40.508 40.800 0.248 0.000 0.953 121 D HN 0.326 nan 8.370 nan 0.000 0.478 122 F N 2.737 122.707 119.950 0.033 0.000 2.625 122 F HA 0.043 4.569 4.527 -0.000 0.000 0.373 122 F C 0.457 176.235 175.800 -0.036 0.000 1.158 122 F CA -0.919 57.075 58.000 -0.009 0.000 1.354 122 F CB -1.234 37.784 39.000 0.029 0.000 1.692 122 F HN -0.132 nan 8.300 nan 0.000 0.634 123 N N 0.732 119.312 118.700 -0.201 0.000 2.371 123 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 123 N C -2.081 173.264 175.510 -0.275 0.000 1.287 123 N CA -1.284 51.631 53.050 -0.225 0.000 0.911 123 N CB -0.164 38.198 38.487 -0.209 0.000 1.142 123 N HN -0.021 nan 8.380 nan 0.000 0.451 124 P HA -0.144 nan 4.420 nan 0.000 0.219 124 P C 0.833 178.034 177.300 -0.165 0.000 1.146 124 P CA 1.426 64.433 63.100 -0.155 0.000 0.808 124 P CB 0.150 31.799 31.700 -0.085 0.000 0.779 125 Q N -1.232 118.475 119.800 -0.154 0.000 2.137 125 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 125 Q C 2.131 178.042 176.000 -0.149 0.000 0.960 125 Q CA 0.932 56.659 55.803 -0.126 0.000 0.847 125 Q CB -1.180 27.499 28.738 -0.098 0.000 0.915 125 Q HN 0.051 nan 8.270 nan 0.000 0.448 126 V N 0.768 120.564 119.914 -0.196 0.000 2.261 126 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 126 V C 2.353 178.322 176.094 -0.207 0.000 1.047 126 V CA 2.168 64.361 62.300 -0.179 0.000 1.015 126 V CB -0.601 31.092 31.823 -0.217 0.000 0.642 126 V HN 0.475 nan 8.190 nan 0.000 0.446 127 Q N -0.238 119.207 119.800 -0.593 0.000 2.096 127 Q HA -0.262 4.077 4.340 -0.000 0.000 0.204 127 Q C 2.257 178.218 176.000 -0.064 0.000 0.982 127 Q CA 2.202 57.714 55.803 -0.484 0.000 0.850 127 Q CB -0.285 28.162 28.738 -0.485 0.000 0.901 127 Q HN 0.641 nan 8.270 nan 0.000 0.422 128 A N 0.712 123.478 122.820 -0.089 0.000 1.908 128 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 128 A C 2.258 179.822 177.584 -0.034 0.000 1.181 128 A CA 1.910 53.922 52.037 -0.042 0.000 0.627 128 A CB -0.905 18.057 19.000 -0.064 0.000 0.818 128 A HN 0.573 nan 8.150 nan 0.000 0.445 129 A N -1.514 121.261 122.820 -0.073 0.000 1.898 129 A HA 0.077 4.396 4.320 -0.000 0.000 0.216 129 A C 1.938 179.428 177.584 -0.157 0.000 1.181 129 A CA 1.351 53.292 52.037 -0.160 0.000 0.620 129 A CB -0.673 18.183 19.000 -0.240 0.000 0.819 129 A HN 0.445 nan 8.150 nan 0.000 0.442 130 F N 0.414 120.347 119.950 -0.028 0.000 2.234 130 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 130 F C 2.722 178.571 175.800 0.081 0.000 1.087 130 F CA 1.530 59.565 58.000 0.057 0.000 1.340 130 F CB -0.105 38.995 39.000 0.167 0.000 1.031 130 F HN 0.221 nan 8.300 nan 0.000 0.500 131 Q N 0.501 120.443 119.800 0.236 0.000 2.124 131 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 131 Q C 2.141 178.216 176.000 0.124 0.000 0.977 131 Q CA 1.233 57.135 55.803 0.164 0.000 0.850 131 Q CB -0.461 28.345 28.738 0.114 0.000 0.901 131 Q HN 0.453 nan 8.270 nan 0.000 0.429 132 K N 0.146 120.589 120.400 0.072 0.000 2.026 132 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 132 K C 2.256 178.982 176.600 0.211 0.000 1.048 132 K CA 1.187 57.521 56.287 0.079 0.000 0.929 132 K CB -0.112 32.332 32.500 -0.093 0.000 0.713 132 K HN -0.001 nan 8.250 nan 0.000 0.439 133 V N 1.536 121.533 119.914 0.137 0.000 2.252 133 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 133 V C 2.438 178.666 176.094 0.222 0.000 1.056 133 V CA 2.159 64.600 62.300 0.235 0.000 1.022 133 V CB -0.677 31.190 31.823 0.072 0.000 0.641 133 V HN 0.288 nan 8.190 nan 0.000 0.445 134 V N -0.875 119.183 119.914 0.240 0.000 2.515 134 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 134 V C 2.396 178.555 176.094 0.107 0.000 1.058 134 V CA 1.841 64.285 62.300 0.239 0.000 1.064 134 V CB -1.124 30.872 31.823 0.289 0.000 0.675 134 V HN 0.389 nan 8.190 nan 0.000 0.461 135 A N 1.393 124.278 122.820 0.108 0.000 1.873 135 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 135 A C 2.410 179.993 177.584 -0.001 0.000 1.186 135 A CA 1.787 53.861 52.037 0.062 0.000 0.616 135 A CB -1.516 17.534 19.000 0.083 0.000 0.823 135 A HN 0.700 nan 8.150 nan 0.000 0.442 136 G N -0.619 108.193 108.800 0.021 0.000 2.422 136 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 136 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 136 G C 1.496 176.215 174.900 -0.302 0.000 1.146 136 G CA 1.225 46.218 45.100 -0.179 0.000 0.769 136 G HN 0.303 nan 8.290 nan 0.000 0.547 137 V N 1.341 121.064 119.914 -0.318 0.000 2.358 137 V HA -0.090 4.029 4.120 -0.000 0.000 0.246 137 V C 3.293 178.985 176.094 -0.670 0.000 1.047 137 V CA 1.971 63.844 62.300 -0.712 0.000 1.035 137 V CB -0.638 30.689 31.823 -0.826 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.269 122.886 122.820 -0.340 0.000 1.898 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 138 A C 2.024 179.570 177.584 -0.064 0.000 1.181 138 A CA 2.110 54.050 52.037 -0.161 0.000 0.620 138 A CB -0.675 18.341 19.000 0.027 0.000 0.819 138 A HN 0.589 nan 8.150 nan 0.000 0.442 139 N N 0.541 119.184 118.700 -0.096 0.000 2.084 139 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 139 N C 1.846 177.327 175.510 -0.050 0.000 1.030 139 N CA 1.681 54.698 53.050 -0.055 0.000 0.849 139 N CB -0.544 37.898 38.487 -0.076 0.000 1.012 139 N HN 0.444 nan 8.380 nan 0.000 0.423 140 A N 0.779 123.504 122.820 -0.158 0.000 1.908 140 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 140 A C 2.158 179.727 177.584 -0.026 0.000 1.181 140 A CA 0.953 52.925 52.037 -0.109 0.000 0.627 140 A CB -0.765 18.139 19.000 -0.160 0.000 0.818 140 A HN 0.306 nan 8.150 nan 0.000 0.445 141 L N -1.178 119.919 121.223 -0.210 0.000 2.291 141 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 141 L C 2.595 179.586 176.870 0.201 0.000 1.120 141 L CA 0.973 55.697 54.840 -0.193 0.000 0.799 141 L CB -0.275 41.304 42.059 -0.800 0.000 0.925 141 L HN 0.464 nan 8.230 nan 0.000 0.446 142 A N -2.134 120.827 122.820 0.235 0.000 2.132 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.213 142 A C 2.048 179.806 177.584 0.289 0.000 1.154 142 A CA 0.256 52.399 52.037 0.178 0.000 0.753 142 A CB -0.632 18.359 19.000 -0.015 0.000 0.826 142 A HN 0.476 nan 8.150 nan 0.000 0.469 143 H N 0.296 119.470 119.070 0.173 0.000 2.421 143 H HA -0.016 4.539 4.556 -0.001 0.000 0.298 143 H C 0.364 175.803 175.328 0.184 0.000 1.087 143 H CA 1.228 57.356 56.048 0.133 0.000 1.330 143 H CB 0.287 30.090 29.762 0.069 0.000 1.388 143 H HN 0.157 nan 8.280 nan 0.000 0.526 144 K N 0.672 121.188 120.400 0.193 0.000 2.577 144 K HA 0.051 4.371 4.320 -0.000 0.000 0.210 144 K C -0.801 175.905 176.600 0.176 0.000 1.048 144 K CA -0.231 56.119 56.287 0.105 0.000 1.188 144 K CB -0.586 31.976 32.500 0.102 0.000 0.910 144 K HN 0.293 nan 8.250 nan 0.000 0.483 145 Y N 1.395 121.732 120.300 0.062 0.000 2.359 145 Y HA 0.041 4.590 4.550 -0.001 0.000 0.330 145 Y C 1.145 177.071 175.900 0.044 0.000 1.143 145 Y CA -0.122 58.001 58.100 0.039 0.000 1.318 145 Y CB 0.566 39.029 38.460 0.006 0.000 1.234 145 Y HN 0.307 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.114 119.070 0.073 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.067 56.048 0.031 0.000 1.023 146 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496