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 3fdl_1_A DATA FIRST_RESID -5 DATA SEQUENCE GPLGSXMSQS NRELVVDFLS YKLSQKGYSW SQXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXMA AVKQALREAG DATA SEQUENCE DEFELRYRRA FSDLTSQLHI TPGTAYQSFE QVVNELFRDG VNWGRIVAFF DATA SEQUENCE SFGGALCVES VDKEMQVLVS RIAAWMATYL NDHLEPWIQE NGGWDTFVEL 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 -5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -5 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -4 P HA 0.021 nan 4.420 nan 0.000 0.221 -4 P C 1.951 179.248 177.300 -0.004 0.000 1.150 -4 P CA 0.372 63.469 63.100 -0.004 0.000 0.800 -4 P CB 0.344 32.041 31.700 -0.005 0.000 0.787 -3 L N 0.575 121.796 121.223 -0.003 0.000 2.044 -3 L HA 0.095 4.420 4.340 -0.025 0.000 0.205 -3 L C 2.476 179.345 176.870 -0.002 0.000 1.075 -3 L CA 2.303 57.141 54.840 -0.003 0.000 0.747 -3 L CB -1.704 40.354 42.059 -0.002 0.000 0.903 -3 L HN -0.033 nan 8.230 nan 0.000 0.435 -2 G N -1.374 107.426 108.800 -0.001 0.000 2.418 -2 G HA2 -0.234 3.711 3.960 -0.025 0.000 0.217 -2 G HA3 -0.234 3.711 3.960 -0.025 0.000 0.217 -2 G C 1.148 176.047 174.900 -0.001 0.000 1.158 -2 G CA 0.801 45.901 45.100 0.001 0.000 0.771 -2 G HN 0.493 nan 8.290 nan 0.000 0.545 2 S N 0.399 116.095 115.700 -0.006 0.000 2.356 2 S HA -0.100 4.355 4.470 -0.025 0.000 0.223 2 S C 1.789 176.387 174.600 -0.003 0.000 1.032 2 S CA 2.221 60.419 58.200 -0.003 0.000 1.005 2 S CB -0.265 62.935 63.200 0.001 0.000 0.867 2 S HN 0.712 nan 8.310 nan 0.000 0.449 3 Q N 0.202 120.000 119.800 -0.003 0.000 2.084 3 Q HA -0.047 4.278 4.340 -0.025 0.000 0.202 3 Q C 2.486 178.480 176.000 -0.011 0.000 0.978 3 Q CA 1.668 57.469 55.803 -0.003 0.000 0.844 3 Q CB -0.248 28.489 28.738 -0.001 0.000 0.898 3 Q HN 0.494 nan 8.270 nan 0.000 0.426 4 S N 0.948 116.640 115.700 -0.014 0.000 2.368 4 S HA -0.105 4.350 4.470 -0.025 0.000 0.224 4 S C 1.581 176.166 174.600 -0.025 0.000 1.029 4 S CA 0.948 59.136 58.200 -0.020 0.000 0.988 4 S CB -0.198 62.991 63.200 -0.019 0.000 0.838 4 S HN 0.364 nan 8.310 nan 0.000 0.462 5 N N 1.389 120.076 118.700 -0.022 0.000 2.104 5 N HA -0.120 4.605 4.740 -0.025 0.000 0.190 5 N C 1.807 177.298 175.510 -0.031 0.000 1.024 5 N CA 1.146 54.179 53.050 -0.027 0.000 0.853 5 N CB -0.403 38.071 38.487 -0.022 0.000 1.008 5 N HN 0.275 nan 8.380 nan 0.000 0.424 6 R N 1.532 122.018 120.500 -0.023 0.000 2.081 6 R HA -0.015 4.310 4.340 -0.025 0.000 0.235 6 R C 1.790 178.056 176.300 -0.056 0.000 1.131 6 R CA 1.473 57.558 56.100 -0.026 0.000 0.960 6 R CB -0.414 29.884 30.300 -0.003 0.000 0.856 6 R HN 0.291 nan 8.270 nan 0.000 0.436 7 E N -0.270 119.900 120.200 -0.050 0.000 2.110 7 E HA -0.177 4.158 4.350 -0.025 0.000 0.193 7 E C 1.724 178.276 176.600 -0.079 0.000 0.988 7 E CA 1.237 57.595 56.400 -0.069 0.000 0.804 7 E CB -0.172 29.500 29.700 -0.047 0.000 0.745 7 E HN 0.184 nan 8.360 nan 0.000 0.458 8 L N 0.262 121.452 121.223 -0.055 0.000 2.056 8 L HA -0.131 4.194 4.340 -0.025 0.000 0.207 8 L C 2.131 178.984 176.870 -0.029 0.000 1.078 8 L CA 1.343 56.161 54.840 -0.037 0.000 0.749 8 L CB -0.394 41.644 42.059 -0.036 0.000 0.901 8 L HN -0.023 nan 8.230 nan 0.000 0.433 9 V N -1.206 118.673 119.914 -0.057 0.000 2.295 9 V HA -0.277 3.828 4.120 -0.025 0.000 0.246 9 V C 2.511 178.526 176.094 -0.131 0.000 1.049 9 V CA 1.716 63.983 62.300 -0.056 0.000 1.024 9 V CB -0.438 31.351 31.823 -0.057 0.000 0.648 9 V HN 0.313 nan 8.190 nan 0.000 0.447 10 V N 0.435 120.180 119.914 -0.281 0.000 2.407 10 V HA -0.308 3.797 4.120 -0.025 0.000 0.248 10 V C 2.238 178.056 176.094 -0.460 0.000 1.055 10 V CA 2.460 64.375 62.300 -0.641 0.000 1.049 10 V CB -0.713 30.694 31.823 -0.692 0.000 0.662 10 V HN 0.712 nan 8.190 nan 0.000 0.455 11 D N -0.653 119.615 120.400 -0.219 0.000 2.097 11 D HA -0.234 4.391 4.640 -0.025 0.000 0.195 11 D C 1.966 178.254 176.300 -0.021 0.000 0.989 11 D CA 1.369 55.296 54.000 -0.121 0.000 0.827 11 D CB -0.168 40.593 40.800 -0.064 0.000 0.966 11 D HN 0.358 nan 8.370 nan 0.000 0.456 12 F N 0.578 120.475 119.950 -0.087 0.000 2.113 12 F HA -0.025 4.487 4.527 -0.025 0.000 0.297 12 F C 1.915 177.740 175.800 0.041 0.000 1.103 12 F CA 1.173 59.179 58.000 0.009 0.000 1.248 12 F CB -0.109 38.890 39.000 -0.001 0.000 0.999 12 F HN -0.003 nan 8.300 nan 0.000 0.475 13 L N -0.943 120.383 121.223 0.172 0.000 2.083 13 L HA -0.224 4.101 4.340 -0.025 0.000 0.209 13 L C 2.508 179.419 176.870 0.069 0.000 1.083 13 L CA 1.298 56.212 54.840 0.123 0.000 0.752 13 L CB -1.016 41.109 42.059 0.111 0.000 0.899 13 L HN 0.063 nan 8.230 nan 0.000 0.433 14 S N -0.887 114.800 115.700 -0.023 0.000 2.359 14 S HA -0.244 4.211 4.470 -0.025 0.000 0.224 14 S C 1.891 176.538 174.600 0.079 0.000 1.035 14 S CA 1.413 59.650 58.200 0.062 0.000 1.018 14 S CB -0.453 62.722 63.200 -0.040 0.000 0.876 14 S HN 0.385 nan 8.310 nan 0.000 0.448 15 Y N 2.714 122.930 120.300 -0.139 0.000 2.097 15 Y HA -0.151 4.383 4.550 -0.026 0.000 0.282 15 Y C 2.112 177.900 175.900 -0.187 0.000 1.152 15 Y CA 1.499 59.487 58.100 -0.186 0.000 1.136 15 Y CB -0.338 37.944 38.460 -0.295 0.000 0.975 15 Y HN 0.010 nan 8.280 nan 0.000 0.498 16 K N 0.299 120.498 120.400 -0.336 0.000 2.097 16 K HA -0.140 4.165 4.320 -0.025 0.000 0.206 16 K C 2.282 178.788 176.600 -0.158 0.000 1.049 16 K CA 1.402 57.485 56.287 -0.340 0.000 0.933 16 K CB -0.825 31.552 32.500 -0.206 0.000 0.717 16 K HN 0.419 nan 8.250 nan 0.000 0.442 17 L N 1.371 122.586 121.223 -0.014 0.000 2.046 17 L HA -0.206 4.119 4.340 -0.025 0.000 0.208 17 L C 2.661 179.538 176.870 0.012 0.000 1.077 17 L CA 1.677 56.580 54.840 0.104 0.000 0.747 17 L CB -0.677 41.511 42.059 0.215 0.000 0.896 17 L HN 0.238 nan 8.230 nan 0.000 0.432 18 S N -0.781 114.897 115.700 -0.037 0.000 2.399 18 S HA -0.255 4.200 4.470 -0.025 0.000 0.231 18 S C 1.841 176.345 174.600 -0.160 0.000 1.022 18 S CA 1.039 59.203 58.200 -0.061 0.000 0.983 18 S CB -0.402 62.788 63.200 -0.017 0.000 0.803 18 S HN 0.481 nan 8.310 nan 0.000 0.480 19 Q N 0.412 120.051 119.800 -0.269 0.000 2.364 19 Q HA 0.079 4.404 4.340 -0.025 0.000 0.207 19 Q C 1.098 176.953 176.000 -0.242 0.000 0.970 19 Q CA 0.784 56.413 55.803 -0.290 0.000 0.888 19 Q CB 0.021 28.516 28.738 -0.404 0.000 0.951 19 Q HN 0.431 nan 8.270 nan 0.000 0.469 20 K N -0.959 119.276 120.400 -0.275 0.000 2.440 20 K HA 0.177 4.482 4.320 -0.025 0.000 0.206 20 K C 0.667 176.904 176.600 -0.606 0.000 1.025 20 K CA 0.512 56.551 56.287 -0.413 0.000 1.135 20 K CB 1.242 33.470 32.500 -0.453 0.000 0.856 20 K HN 0.269 nan 8.250 nan 0.000 0.502 21 G N 1.233 109.818 108.800 -0.358 0.000 2.162 21 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.260 21 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.260 21 G C -0.135 174.681 174.900 -0.140 0.000 0.976 21 G CA 0.359 45.308 45.100 -0.253 0.000 0.655 21 G HN 0.198 nan 8.290 nan 0.000 0.533 22 Y N 0.782 121.072 120.300 -0.017 0.000 2.565 22 Y HA 0.767 5.301 4.550 -0.026 0.000 0.325 22 Y C 0.853 176.766 175.900 0.021 0.000 1.221 22 Y CA -1.494 56.606 58.100 0.000 0.000 1.316 22 Y CB 1.574 40.037 38.460 0.005 0.000 1.404 22 Y HN 0.624 nan 8.280 nan 0.000 0.527 23 S N -0.442 115.393 115.700 0.225 0.000 2.556 23 S HA 0.181 4.636 4.470 -0.025 0.000 0.271 23 S C -0.150 174.559 174.600 0.182 0.000 1.135 23 S CA -1.046 57.262 58.200 0.179 0.000 0.858 23 S CB 1.051 64.330 63.200 0.131 0.000 1.114 23 S HN 0.957 nan 8.310 nan 0.000 0.468 24 W N 2.993 124.321 121.300 0.047 0.000 2.388 24 W HA 0.144 4.788 4.660 -0.026 0.000 0.294 24 W C 0.241 176.777 176.519 0.028 0.000 1.212 24 W CA 1.453 58.820 57.345 0.037 0.000 1.271 24 W CB -0.299 29.185 29.460 0.041 0.000 1.126 24 W HN 1.068 nan 8.180 nan 0.000 0.535 25 S N -0.904 114.847 115.700 0.084 0.000 2.615 25 S HA 0.258 4.713 4.470 -0.025 0.000 0.268 25 S C -0.736 173.909 174.600 0.075 0.000 1.146 25 S CA -0.925 57.274 58.200 -0.001 0.000 0.818 25 S CB 1.616 64.864 63.200 0.081 0.000 1.111 25 S HN 0.198 nan 8.310 nan 0.000 0.465 84 A N 0.720 123.619 122.820 0.131 0.000 1.940 84 A HA 0.260 4.565 4.320 -0.025 0.000 0.219 84 A C 2.116 179.758 177.584 0.098 0.000 1.176 84 A CA 2.592 54.710 52.037 0.135 0.000 0.631 84 A CB -1.169 17.982 19.000 0.251 0.000 0.814 84 A HN 0.803 nan 8.150 nan 0.000 0.446 85 A N -0.640 122.240 122.820 0.099 0.000 1.898 85 A HA 0.040 4.345 4.320 -0.025 0.000 0.216 85 A C 2.224 179.855 177.584 0.078 0.000 1.181 85 A CA 1.687 53.773 52.037 0.082 0.000 0.620 85 A CB -0.858 18.189 19.000 0.078 0.000 0.819 85 A HN 0.373 nan 8.150 nan 0.000 0.442 86 V N 0.159 120.118 119.914 0.076 0.000 2.295 86 V HA -0.288 3.817 4.120 -0.025 0.000 0.246 86 V C 2.454 178.536 176.094 -0.021 0.000 1.049 86 V CA 2.412 64.756 62.300 0.072 0.000 1.024 86 V CB -0.721 31.095 31.823 -0.012 0.000 0.648 86 V HN 0.547 nan 8.190 nan 0.000 0.447 87 K N -0.417 119.945 120.400 -0.063 0.000 2.032 87 K HA -0.270 4.035 4.320 -0.025 0.000 0.209 87 K C 2.335 178.916 176.600 -0.031 0.000 1.048 87 K CA 1.797 58.028 56.287 -0.094 0.000 0.927 87 K CB -0.249 32.215 32.500 -0.059 0.000 0.712 87 K HN 0.280 nan 8.250 nan 0.000 0.441 88 Q N 0.603 120.415 119.800 0.020 0.000 2.079 88 Q HA -0.062 4.263 4.340 -0.025 0.000 0.200 88 Q C 1.892 177.925 176.000 0.055 0.000 0.974 88 Q CA 1.916 57.744 55.803 0.041 0.000 0.840 88 Q CB -0.341 28.430 28.738 0.054 0.000 0.898 88 Q HN 0.328 nan 8.270 nan 0.000 0.430 89 A N -0.091 122.778 122.820 0.083 0.000 1.902 89 A HA -0.153 4.152 4.320 -0.025 0.000 0.217 89 A C 1.986 179.723 177.584 0.254 0.000 1.181 89 A CA 1.493 53.598 52.037 0.114 0.000 0.623 89 A CB -0.773 18.294 19.000 0.111 0.000 0.818 89 A HN 0.434 nan 8.150 nan 0.000 0.443 90 L N -0.165 121.206 121.223 0.246 0.000 2.027 90 L HA -0.095 4.230 4.340 -0.025 0.000 0.206 90 L C 2.480 179.379 176.870 0.048 0.000 1.074 90 L CA 1.821 56.735 54.840 0.122 0.000 0.745 90 L CB -0.673 41.212 42.059 -0.289 0.000 0.898 90 L HN 0.350 nan 8.230 nan 0.000 0.433 91 R N -0.379 120.127 120.500 0.010 0.000 2.094 91 R HA -0.210 4.115 4.340 -0.025 0.000 0.239 91 R C 2.139 178.474 176.300 0.059 0.000 1.137 91 R CA 2.039 58.153 56.100 0.023 0.000 0.943 91 R CB -0.484 29.826 30.300 0.016 0.000 0.850 91 R HN 0.520 nan 8.270 nan 0.000 0.433 92 E N 0.297 120.536 120.200 0.066 0.000 2.051 92 E HA -0.192 4.143 4.350 -0.025 0.000 0.192 92 E C 2.105 178.759 176.600 0.091 0.000 0.991 92 E CA 1.214 57.652 56.400 0.062 0.000 0.799 92 E CB -0.165 29.557 29.700 0.037 0.000 0.748 92 E HN 0.381 nan 8.360 nan 0.000 0.449 93 A N 1.228 124.131 122.820 0.137 0.000 1.883 93 A HA -0.151 4.154 4.320 -0.025 0.000 0.217 93 A C 2.461 180.170 177.584 0.208 0.000 1.186 93 A CA 1.902 54.057 52.037 0.196 0.000 0.624 93 A CB -1.346 17.876 19.000 0.370 0.000 0.822 93 A HN 0.378 nan 8.150 nan 0.000 0.444 94 G N -0.344 108.561 108.800 0.175 0.000 2.440 94 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.218 94 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.218 94 G C 1.182 176.171 174.900 0.149 0.000 1.154 94 G CA 1.289 46.493 45.100 0.174 0.000 0.767 94 G HN 0.451 nan 8.290 nan 0.000 0.552 95 D N 0.088 120.547 120.400 0.097 0.000 2.123 95 D HA -0.096 4.529 4.640 -0.025 0.000 0.196 95 D C 2.232 178.566 176.300 0.057 0.000 0.992 95 D CA 1.140 55.175 54.000 0.059 0.000 0.833 95 D CB -0.240 40.588 40.800 0.046 0.000 0.954 95 D HN 0.535 nan 8.370 nan 0.000 0.455 96 E N -0.692 119.563 120.200 0.092 0.000 2.072 96 E HA -0.156 4.179 4.350 -0.025 0.000 0.191 96 E C 2.075 178.741 176.600 0.110 0.000 0.985 96 E CA 0.367 56.813 56.400 0.076 0.000 0.801 96 E CB -0.197 29.555 29.700 0.087 0.000 0.750 96 E HN 0.278 nan 8.360 nan 0.000 0.452 97 F N 1.763 121.737 119.950 0.040 0.000 2.069 97 F HA -0.208 4.305 4.527 -0.022 0.000 0.298 97 F C 1.994 177.807 175.800 0.022 0.000 1.113 97 F CA 1.947 60.012 58.000 0.108 0.000 1.214 97 F CB 0.059 39.109 39.000 0.084 0.000 0.978 97 F HN 0.008 nan 8.300 nan 0.000 0.474 98 E N 0.101 120.184 120.200 -0.195 0.000 2.204 98 E HA -0.206 4.129 4.350 -0.025 0.000 0.194 98 E C 1.892 178.393 176.600 -0.165 0.000 0.989 98 E CA 1.168 57.351 56.400 -0.361 0.000 0.824 98 E CB -0.211 29.317 29.700 -0.287 0.000 0.756 98 E HN 0.434 nan 8.360 nan 0.000 0.477 99 L N 0.768 121.925 121.223 -0.109 0.000 2.049 99 L HA -0.032 4.293 4.340 -0.025 0.000 0.203 99 L C 2.301 179.076 176.870 -0.159 0.000 1.074 99 L CA 1.543 56.329 54.840 -0.091 0.000 0.749 99 L CB -0.213 41.812 42.059 -0.056 0.000 0.907 99 L HN -0.137 nan 8.230 nan 0.000 0.439 100 R N -0.612 119.734 120.500 -0.257 0.000 2.081 100 R HA -0.171 4.154 4.340 -0.025 0.000 0.235 100 R C 0.881 176.816 176.300 -0.608 0.000 1.131 100 R CA 1.864 57.683 56.100 -0.468 0.000 0.960 100 R CB -0.800 29.107 30.300 -0.656 0.000 0.856 100 R HN 0.508 nan 8.270 nan 0.000 0.436 101 Y N 0.341 120.534 120.300 -0.177 0.000 2.746 101 Y HA 0.382 4.918 4.550 -0.024 0.000 0.312 101 Y C 1.294 177.126 175.900 -0.114 0.000 1.117 101 Y CA -0.538 57.450 58.100 -0.187 0.000 1.324 101 Y CB 0.050 38.301 38.460 -0.349 0.000 1.173 101 Y HN -0.029 nan 8.280 nan 0.000 0.529 102 R N 0.190 120.682 120.500 -0.013 0.000 2.096 102 R HA -0.212 4.113 4.340 -0.025 0.000 0.240 102 R C 2.436 178.788 176.300 0.086 0.000 1.139 102 R CA 1.540 57.669 56.100 0.049 0.000 0.952 102 R CB -0.112 30.195 30.300 0.012 0.000 0.854 102 R HN 0.305 nan 8.270 nan 0.000 0.436 103 R N 0.935 121.469 120.500 0.058 0.000 2.070 103 R HA -0.120 4.205 4.340 -0.025 0.000 0.233 103 R C 2.031 178.370 176.300 0.065 0.000 1.137 103 R CA 1.957 58.089 56.100 0.053 0.000 0.945 103 R CB -0.381 29.943 30.300 0.040 0.000 0.845 103 R HN 0.256 nan 8.270 nan 0.000 0.430 104 A N -0.039 122.836 122.820 0.092 0.000 1.930 104 A HA -0.134 4.170 4.320 -0.025 0.000 0.217 104 A C 2.065 179.702 177.584 0.087 0.000 1.175 104 A CA 1.041 53.125 52.037 0.079 0.000 0.627 104 A CB -0.650 18.401 19.000 0.085 0.000 0.815 104 A HN 0.500 nan 8.150 nan 0.000 0.443 105 F N 0.810 120.740 119.950 -0.033 0.000 2.187 105 F HA -0.089 4.423 4.527 -0.026 0.000 0.295 105 F C 2.590 178.397 175.800 0.012 0.000 1.091 105 F CA 1.665 59.646 58.000 -0.032 0.000 1.308 105 F CB -0.079 38.857 39.000 -0.107 0.000 1.030 105 F HN 0.198 nan 8.300 nan 0.000 0.487 106 S N 0.405 116.143 115.700 0.062 0.000 2.365 106 S HA -0.245 4.210 4.470 -0.025 0.000 0.225 106 S C 1.545 176.098 174.600 -0.079 0.000 1.039 106 S CA 1.692 59.879 58.200 -0.021 0.000 1.033 106 S CB -0.551 62.674 63.200 0.043 0.000 0.887 106 S HN 0.432 nan 8.310 nan 0.000 0.447 107 D N 1.455 121.830 120.400 -0.042 0.000 2.092 107 D HA -0.110 4.515 4.640 -0.025 0.000 0.193 107 D C 2.018 178.274 176.300 -0.074 0.000 0.994 107 D CA 1.249 55.224 54.000 -0.042 0.000 0.828 107 D CB -0.513 40.276 40.800 -0.018 0.000 0.963 107 D HN 0.465 nan 8.370 nan 0.000 0.450 108 L N -0.309 120.850 121.223 -0.107 0.000 2.093 108 L HA -0.018 4.307 4.340 -0.025 0.000 0.208 108 L C 2.219 179.006 176.870 -0.138 0.000 1.085 108 L CA 2.092 56.865 54.840 -0.111 0.000 0.755 108 L CB -1.801 40.198 42.059 -0.100 0.000 0.904 108 L HN -0.014 nan 8.230 nan 0.000 0.435 109 T N -2.476 111.922 114.554 -0.261 0.000 2.951 109 T HA -0.115 4.220 4.350 -0.025 0.000 0.268 109 T C 1.978 176.611 174.700 -0.111 0.000 1.073 109 T CA 1.123 63.083 62.100 -0.234 0.000 1.134 109 T CB -0.946 67.681 68.868 -0.402 0.000 0.884 109 T HN 0.620 nan 8.240 nan 0.000 0.479 110 S N 1.233 116.878 115.700 -0.093 0.000 2.447 110 S HA -0.101 4.354 4.470 -0.025 0.000 0.233 110 S C 1.986 176.572 174.600 -0.023 0.000 1.006 110 S CA 0.400 58.573 58.200 -0.045 0.000 0.957 110 S CB -0.504 62.675 63.200 -0.036 0.000 0.773 110 S HN 0.423 nan 8.310 nan 0.000 0.507 111 Q N 0.700 120.486 119.800 -0.023 0.000 2.425 111 Q HA 0.342 4.667 4.340 -0.025 0.000 0.204 111 Q C 0.253 176.271 176.000 0.031 0.000 0.933 111 Q CA 0.017 55.818 55.803 -0.003 0.000 0.939 111 Q CB -0.305 28.425 28.738 -0.013 0.000 1.044 111 Q HN 0.600 nan 8.270 nan 0.000 0.513 112 L N 1.626 122.871 121.223 0.036 0.000 2.513 112 L HA 0.023 4.347 4.340 -0.025 0.000 0.272 112 L C 0.638 177.585 176.870 0.128 0.000 1.187 112 L CA 0.389 55.273 54.840 0.073 0.000 0.895 112 L CB 0.079 42.163 42.059 0.042 0.000 1.147 112 L HN 0.111 nan 8.230 nan 0.000 0.483 113 H N 5.416 124.497 119.070 0.017 0.000 2.718 113 H HA 0.456 4.997 4.556 -0.025 0.000 0.295 113 H C -0.882 174.462 175.328 0.028 0.000 1.051 113 H CA -0.759 55.299 56.048 0.016 0.000 1.260 113 H CB 0.833 30.602 29.762 0.012 0.000 1.403 113 H HN 0.478 nan 8.280 nan 0.000 0.488 114 I N 4.920 125.345 120.570 -0.242 0.000 2.354 114 I HA 0.196 4.351 4.170 -0.025 0.000 0.292 114 I C 0.342 176.295 176.117 -0.273 0.000 0.989 114 I CA -0.552 60.627 61.300 -0.202 0.000 1.188 114 I CB 1.928 39.892 38.000 -0.059 0.000 1.342 114 I HN 0.510 nan 8.210 nan 0.000 0.457 115 T N 1.766 116.195 114.554 -0.209 0.000 2.916 115 T HA 0.477 4.812 4.350 -0.025 0.000 0.292 115 T C -2.379 172.310 174.700 -0.018 0.000 1.064 115 T CA -2.031 60.004 62.100 -0.108 0.000 1.011 115 T CB 2.228 71.032 68.868 -0.107 0.000 1.152 115 T HN 0.169 nan 8.240 nan 0.000 0.510 116 P HA 0.084 nan 4.420 nan 0.000 0.217 116 P C 1.667 179.017 177.300 0.084 0.000 1.150 116 P CA 1.099 64.234 63.100 0.059 0.000 0.832 116 P CB -0.280 31.445 31.700 0.041 0.000 0.787 117 G N -1.232 107.598 108.800 0.050 0.000 2.650 117 G HA2 -0.116 3.829 3.960 -0.025 0.000 0.214 117 G HA3 -0.116 3.829 3.960 -0.025 0.000 0.214 117 G C 1.130 176.063 174.900 0.055 0.000 1.136 117 G CA 1.246 46.379 45.100 0.055 0.000 0.789 117 G HN 0.389 nan 8.290 nan 0.000 0.536 118 T N -3.493 111.083 114.554 0.037 0.000 3.040 118 T HA 0.549 4.884 4.350 -0.025 0.000 0.266 118 T C 2.231 176.950 174.700 0.032 0.000 1.005 118 T CA 0.970 63.084 62.100 0.024 0.000 0.906 118 T CB 0.680 69.543 68.868 -0.008 0.000 1.082 118 T HN 0.152 nan 8.240 nan 0.000 0.531 119 A N 1.199 124.072 122.820 0.088 0.000 1.877 119 A HA -0.018 4.287 4.320 -0.025 0.000 0.216 119 A C 1.996 179.619 177.584 0.065 0.000 1.186 119 A CA 1.538 53.668 52.037 0.155 0.000 0.620 119 A CB -1.167 18.014 19.000 0.301 0.000 0.822 119 A HN 0.601 nan 8.150 nan 0.000 0.443 120 Y N 0.647 120.821 120.300 -0.211 0.000 2.200 120 Y HA -0.225 4.309 4.550 -0.027 0.000 0.290 120 Y C 2.459 178.181 175.900 -0.297 0.000 1.137 120 Y CA 2.231 59.861 58.100 -0.784 0.000 1.163 120 Y CB -0.593 37.301 38.460 -0.943 0.000 0.988 120 Y HN 0.445 nan 8.280 nan 0.000 0.518 121 Q N -0.301 119.333 119.800 -0.277 0.000 2.112 121 Q HA -0.207 4.118 4.340 -0.025 0.000 0.206 121 Q C 2.456 178.324 176.000 -0.220 0.000 0.987 121 Q CA 2.350 58.019 55.803 -0.224 0.000 0.858 121 Q CB -0.314 28.396 28.738 -0.046 0.000 0.905 121 Q HN 0.390 nan 8.270 nan 0.000 0.420 122 S N 0.281 115.913 115.700 -0.113 0.000 2.345 122 S HA -0.147 4.308 4.470 -0.025 0.000 0.220 122 S C 1.522 176.122 174.600 -0.001 0.000 1.031 122 S CA 1.124 59.308 58.200 -0.027 0.000 0.996 122 S CB -0.413 62.820 63.200 0.055 0.000 0.882 122 S HN 0.410 nan 8.310 nan 0.000 0.445 123 F N 2.440 122.313 119.950 -0.130 0.000 2.065 123 F HA -0.178 4.333 4.527 -0.027 0.000 0.298 123 F C 2.426 178.111 175.800 -0.192 0.000 1.112 123 F CA 2.117 60.108 58.000 -0.016 0.000 1.212 123 F CB -0.475 38.495 39.000 -0.050 0.000 0.975 123 F HN 0.229 nan 8.300 nan 0.000 0.476 124 E N -0.195 119.760 120.200 -0.409 0.000 2.077 124 E HA -0.321 4.014 4.350 -0.025 0.000 0.193 124 E C 2.334 178.740 176.600 -0.323 0.000 0.989 124 E CA 1.474 57.607 56.400 -0.445 0.000 0.800 124 E CB -0.410 28.931 29.700 -0.598 0.000 0.746 124 E HN 0.696 nan 8.360 nan 0.000 0.452 125 Q N 0.212 119.855 119.800 -0.261 0.000 2.050 125 Q HA -0.144 4.181 4.340 -0.025 0.000 0.202 125 Q C 2.251 178.100 176.000 -0.251 0.000 0.980 125 Q CA 1.737 57.426 55.803 -0.191 0.000 0.840 125 Q CB 0.129 28.785 28.738 -0.136 0.000 0.898 125 Q HN 0.223 nan 8.270 nan 0.000 0.424 126 V N 0.903 120.622 119.914 -0.325 0.000 2.261 126 V HA -0.258 3.847 4.120 -0.025 0.000 0.246 126 V C 2.510 178.267 176.094 -0.563 0.000 1.047 126 V CA 1.798 63.807 62.300 -0.485 0.000 1.015 126 V CB -0.841 30.545 31.823 -0.729 0.000 0.642 126 V HN 0.564 nan 8.190 nan 0.000 0.446 127 V N -0.912 118.617 119.914 -0.642 0.000 2.407 127 V HA -0.264 3.841 4.120 -0.025 0.000 0.248 127 V C 1.845 177.790 176.094 -0.250 0.000 1.055 127 V CA 2.591 64.550 62.300 -0.569 0.000 1.049 127 V CB -1.374 29.910 31.823 -0.898 0.000 0.662 127 V HN 0.612 nan 8.190 nan 0.000 0.455 128 N N 0.402 119.000 118.700 -0.169 0.000 2.309 128 N HA -0.177 4.548 4.740 -0.025 0.000 0.182 128 N C 1.869 177.357 175.510 -0.036 0.000 1.018 128 N CA 1.190 54.254 53.050 0.024 0.000 0.876 128 N CB -0.108 38.406 38.487 0.046 0.000 0.972 128 N HN 0.657 nan 8.380 nan 0.000 0.434 129 E N 1.347 121.460 120.200 -0.145 0.000 2.051 129 E HA -0.088 4.247 4.350 -0.025 0.000 0.189 129 E C 1.816 178.287 176.600 -0.214 0.000 0.979 129 E CA 0.431 56.738 56.400 -0.156 0.000 0.803 129 E CB -0.272 29.319 29.700 -0.181 0.000 0.761 129 E HN 0.144 nan 8.360 nan 0.000 0.451 130 L N -0.151 120.860 121.223 -0.353 0.000 2.051 130 L HA -0.137 4.188 4.340 -0.025 0.000 0.214 130 L C 1.430 177.954 176.870 -0.576 0.000 1.076 130 L CA 1.845 56.357 54.840 -0.547 0.000 0.758 130 L CB -0.550 41.013 42.059 -0.826 0.000 0.890 130 L HN 0.189 nan 8.230 nan 0.000 0.433 131 F N -0.937 118.932 119.950 -0.134 0.000 2.660 131 F HA 0.254 4.770 4.527 -0.018 0.000 0.302 131 F C 2.193 177.938 175.800 -0.091 0.000 1.103 131 F CA 0.158 58.085 58.000 -0.121 0.000 1.340 131 F CB -0.642 38.305 39.000 -0.089 0.000 1.048 131 F HN 0.066 nan 8.300 nan 0.000 0.551 132 R N 1.483 121.998 120.500 0.025 0.000 2.103 132 R HA -0.207 4.118 4.340 -0.025 0.000 0.242 132 R C 0.556 176.859 176.300 0.005 0.000 1.142 132 R CA 2.391 58.498 56.100 0.011 0.000 0.960 132 R CB -0.358 29.924 30.300 -0.030 0.000 0.858 132 R HN 0.333 nan 8.270 nan 0.000 0.439 133 D N -1.403 118.988 120.400 -0.015 0.000 2.525 133 D HA 0.312 4.937 4.640 -0.025 0.000 0.229 133 D C 0.284 176.573 176.300 -0.019 0.000 1.202 133 D CA 0.290 54.280 54.000 -0.017 0.000 0.828 133 D CB 0.928 41.712 40.800 -0.026 0.000 1.008 133 D HN 0.466 nan 8.370 nan 0.000 0.493 134 G N -1.320 107.473 108.800 -0.011 0.000 2.353 134 G HA2 0.209 4.154 3.960 -0.025 0.000 0.615 134 G HA3 0.209 4.154 3.960 -0.025 0.000 0.615 134 G C -1.521 173.322 174.900 -0.094 0.000 1.280 134 G CA -0.531 44.537 45.100 -0.053 0.000 1.000 134 G HN 0.325 nan 8.290 nan 0.000 0.516 135 V N 1.058 120.753 119.914 -0.364 0.000 2.769 135 V HA 0.885 4.990 4.120 -0.025 0.000 0.312 135 V C 0.043 175.529 176.094 -1.014 0.000 1.061 135 V CA -0.139 61.733 62.300 -0.714 0.000 0.931 135 V CB 1.865 32.874 31.823 -1.358 0.000 1.010 135 V HN 1.602 nan 8.190 nan 0.000 0.433 136 N N 0.511 118.706 118.700 -0.841 0.000 2.825 136 N HA 0.323 5.048 4.740 -0.025 0.000 0.253 136 N C -0.282 174.976 175.510 -0.420 0.000 1.426 136 N CA -0.961 51.680 53.050 -0.681 0.000 0.851 136 N CB 0.771 39.168 38.487 -0.151 0.000 1.470 136 N HN 0.448 nan 8.380 nan 0.000 0.517 137 W N -0.436 120.878 121.300 0.024 0.000 2.388 137 W HA 0.138 4.787 4.660 -0.018 0.000 0.294 137 W C 2.225 178.815 176.519 0.118 0.000 1.212 137 W CA 1.024 58.459 57.345 0.150 0.000 1.271 137 W CB -0.240 29.447 29.460 0.378 0.000 1.126 137 W HN 0.816 nan 8.180 nan 0.000 0.535 138 G N 0.524 109.497 108.800 0.288 0.000 2.418 138 G HA2 -0.239 3.706 3.960 -0.025 0.000 0.217 138 G HA3 -0.239 3.706 3.960 -0.025 0.000 0.217 138 G C 1.489 176.379 174.900 -0.017 0.000 1.158 138 G CA 0.829 46.007 45.100 0.130 0.000 0.771 138 G HN 0.188 nan 8.290 nan 0.000 0.545 139 R N -0.118 120.364 120.500 -0.030 0.000 2.096 139 R HA 0.049 4.374 4.340 -0.025 0.000 0.235 139 R C 2.558 178.912 176.300 0.090 0.000 1.127 139 R CA 1.050 57.083 56.100 -0.112 0.000 0.968 139 R CB -0.399 29.769 30.300 -0.219 0.000 0.861 139 R HN 0.386 nan 8.270 nan 0.000 0.440 140 I N 0.269 120.991 120.570 0.254 0.000 2.226 140 I HA -0.263 3.892 4.170 -0.025 0.000 0.245 140 I C 2.233 178.690 176.117 0.566 0.000 1.100 140 I CA 1.135 62.706 61.300 0.453 0.000 1.374 140 I CB -0.273 37.927 38.000 0.335 0.000 1.057 140 I HN -0.030 nan 8.210 nan 0.000 0.413 141 V N 1.104 121.210 119.914 0.321 0.000 2.332 141 V HA -0.317 3.788 4.120 -0.025 0.000 0.248 141 V C 2.739 178.820 176.094 -0.020 0.000 1.055 141 V CA 2.034 64.444 62.300 0.184 0.000 1.038 141 V CB -1.055 30.783 31.823 0.026 0.000 0.651 141 V HN 0.512 nan 8.190 nan 0.000 0.450 142 A N -0.295 122.361 122.820 -0.273 0.000 1.933 142 A HA -0.253 4.052 4.320 -0.025 0.000 0.218 142 A C 2.111 179.786 177.584 0.150 0.000 1.175 142 A CA 2.083 53.955 52.037 -0.275 0.000 0.628 142 A CB -0.720 18.144 19.000 -0.228 0.000 0.814 142 A HN 0.591 nan 8.150 nan 0.000 0.444 143 F N -0.326 119.653 119.950 0.048 0.000 2.075 143 F HA -0.167 4.349 4.527 -0.018 0.000 0.297 143 F C 1.893 177.796 175.800 0.171 0.000 1.113 143 F CA 1.878 59.938 58.000 0.101 0.000 1.218 143 F CB -0.454 38.650 39.000 0.173 0.000 0.984 143 F HN 0.191 nan 8.300 nan 0.000 0.472 144 F N 0.708 120.746 119.950 0.148 0.000 2.095 144 F HA -0.203 4.308 4.527 -0.027 0.000 0.298 144 F C 2.814 178.640 175.800 0.044 0.000 1.104 144 F CA 1.898 59.900 58.000 0.004 0.000 1.232 144 F CB -1.262 37.824 39.000 0.142 0.000 0.987 144 F HN -0.070 nan 8.300 nan 0.000 0.475 145 S N -0.114 115.780 115.700 0.322 0.000 2.374 145 S HA -0.243 4.212 4.470 -0.025 0.000 0.227 145 S C 1.871 176.765 174.600 0.490 0.000 1.037 145 S CA 1.480 59.878 58.200 0.330 0.000 1.024 145 S CB -0.737 62.617 63.200 0.258 0.000 0.861 145 S HN 0.389 nan 8.310 nan 0.000 0.456 146 F N 2.369 122.502 119.950 0.305 0.000 2.102 146 F HA -0.005 4.506 4.527 -0.026 0.000 0.298 146 F C 2.269 178.119 175.800 0.085 0.000 1.105 146 F CA 1.390 59.512 58.000 0.204 0.000 1.239 146 F CB -1.096 37.944 39.000 0.067 0.000 0.991 146 F HN 0.197 nan 8.300 nan 0.000 0.474 147 G N -0.320 108.381 108.800 -0.164 0.000 2.440 147 G HA2 -0.225 3.720 3.960 -0.025 0.000 0.218 147 G HA3 -0.225 3.720 3.960 -0.025 0.000 0.218 147 G C 1.932 176.739 174.900 -0.155 0.000 1.154 147 G CA 0.730 45.683 45.100 -0.244 0.000 0.767 147 G HN 0.643 nan 8.290 nan 0.000 0.552 148 G N 0.981 109.769 108.800 -0.019 0.000 2.422 148 G HA2 0.070 4.015 3.960 -0.025 0.000 0.218 148 G HA3 0.070 4.015 3.960 -0.025 0.000 0.218 148 G C 2.042 176.953 174.900 0.018 0.000 1.146 148 G CA 1.476 46.592 45.100 0.026 0.000 0.769 148 G HN 0.650 nan 8.290 nan 0.000 0.547 149 A N 0.293 123.148 122.820 0.059 0.000 1.933 149 A HA 0.072 4.377 4.320 -0.025 0.000 0.218 149 A C 2.332 179.842 177.584 -0.123 0.000 1.175 149 A CA 1.481 53.529 52.037 0.019 0.000 0.628 149 A CB -0.409 18.620 19.000 0.049 0.000 0.814 149 A HN 0.336 nan 8.150 nan 0.000 0.444 150 L N -0.377 120.682 121.223 -0.274 0.000 2.046 150 L HA -0.172 4.153 4.340 -0.025 0.000 0.208 150 L C 2.602 179.385 176.870 -0.146 0.000 1.077 150 L CA 1.759 56.435 54.840 -0.274 0.000 0.747 150 L CB -0.876 40.944 42.059 -0.398 0.000 0.896 150 L HN 0.514 nan 8.230 nan 0.000 0.432 151 C N -2.216 117.007 119.300 -0.128 0.000 2.432 151 C HA -0.130 4.315 4.460 -0.025 0.000 0.277 151 C C 2.746 177.698 174.990 -0.064 0.000 1.249 151 C CA 0.816 59.776 59.018 -0.097 0.000 1.725 151 C CB -0.732 26.955 27.740 -0.089 0.000 2.028 151 C HN 0.416 nan 8.230 nan 0.000 0.477 152 V N 0.941 120.829 119.914 -0.043 0.000 2.287 152 V HA -0.227 3.878 4.120 -0.025 0.000 0.248 152 V C 2.510 178.588 176.094 -0.026 0.000 1.053 152 V CA 2.481 64.768 62.300 -0.022 0.000 1.027 152 V CB -0.747 31.079 31.823 0.005 0.000 0.646 152 V HN 0.570 nan 8.190 nan 0.000 0.447 153 E N 0.508 120.686 120.200 -0.038 0.000 2.085 153 E HA -0.192 4.143 4.350 -0.025 0.000 0.194 153 E C 2.257 178.839 176.600 -0.029 0.000 0.994 153 E CA 1.976 58.357 56.400 -0.032 0.000 0.801 153 E CB -0.380 29.295 29.700 -0.041 0.000 0.743 153 E HN 0.567 nan 8.360 nan 0.000 0.453 154 S N -0.653 115.022 115.700 -0.042 0.000 2.356 154 S HA -0.135 4.320 4.470 -0.025 0.000 0.223 154 S C 2.026 176.606 174.600 -0.034 0.000 1.032 154 S CA 1.227 59.403 58.200 -0.040 0.000 1.005 154 S CB -0.347 62.819 63.200 -0.056 0.000 0.867 154 S HN 0.185 nan 8.310 nan 0.000 0.449 155 V N 2.469 122.362 119.914 -0.036 0.000 2.295 155 V HA -0.182 3.923 4.120 -0.025 0.000 0.246 155 V C 2.115 178.198 176.094 -0.019 0.000 1.049 155 V CA 1.812 64.095 62.300 -0.029 0.000 1.024 155 V CB -0.872 30.933 31.823 -0.030 0.000 0.648 155 V HN 0.324 nan 8.190 nan 0.000 0.447 156 D N 0.386 120.777 120.400 -0.015 0.000 2.157 156 D HA -0.174 4.451 4.640 -0.025 0.000 0.191 156 D C 1.859 178.156 176.300 -0.005 0.000 1.004 156 D CA 1.298 55.293 54.000 -0.008 0.000 0.854 156 D CB -0.212 40.585 40.800 -0.005 0.000 0.936 156 D HN 0.365 nan 8.370 nan 0.000 0.446 157 K N 0.691 121.088 120.400 -0.006 0.000 2.469 157 K HA 0.072 4.377 4.320 -0.025 0.000 0.201 157 K C -0.087 176.511 176.600 -0.004 0.000 1.028 157 K CA -0.031 56.256 56.287 -0.001 0.000 1.170 157 K CB 0.332 32.834 32.500 0.002 0.000 0.874 157 K HN 0.282 nan 8.250 nan 0.000 0.507 158 E N 0.097 120.291 120.200 -0.009 0.000 2.637 158 E HA -0.202 4.133 4.350 -0.025 0.000 0.265 158 E C -0.358 176.234 176.600 -0.014 0.000 1.073 158 E CA 0.533 56.926 56.400 -0.011 0.000 0.778 158 E CB -1.538 28.159 29.700 -0.006 0.000 1.362 158 E HN 0.328 nan 8.360 nan 0.000 0.413 159 M N 0.299 119.887 119.600 -0.019 0.000 3.076 159 M HA 0.101 4.566 4.480 -0.025 0.000 0.296 159 M C 0.748 177.026 176.300 -0.038 0.000 1.185 159 M CA -0.160 55.126 55.300 -0.023 0.000 0.932 159 M CB 0.563 33.151 32.600 -0.020 0.000 1.288 159 M HN -0.030 nan 8.290 nan 0.000 0.536 160 Q N 0.116 119.893 119.800 -0.039 0.000 2.234 160 Q HA -0.127 4.198 4.340 -0.025 0.000 0.206 160 Q C 2.043 178.003 176.000 -0.067 0.000 0.980 160 Q CA 1.167 56.940 55.803 -0.051 0.000 0.869 160 Q CB -0.544 28.169 28.738 -0.042 0.000 0.912 160 Q HN 0.544 nan 8.270 nan 0.000 0.436 161 V N 0.237 120.116 119.914 -0.058 0.000 2.546 161 V HA -0.217 3.888 4.120 -0.025 0.000 0.254 161 V C 1.522 177.552 176.094 -0.107 0.000 1.076 161 V CA 1.471 63.730 62.300 -0.068 0.000 1.087 161 V CB -0.191 31.606 31.823 -0.043 0.000 0.674 161 V HN 0.450 nan 8.190 nan 0.000 0.470 162 L N -1.034 120.124 121.223 -0.109 0.000 2.395 162 L HA -0.041 4.284 4.340 -0.025 0.000 0.218 162 L C 2.360 179.068 176.870 -0.269 0.000 1.130 162 L CA 0.565 55.301 54.840 -0.173 0.000 0.826 162 L CB -0.414 41.587 42.059 -0.098 0.000 0.941 162 L HN 0.238 nan 8.230 nan 0.000 0.451 163 V N 0.065 119.862 119.914 -0.196 0.000 2.287 163 V HA -0.306 3.799 4.120 -0.025 0.000 0.248 163 V C 2.702 178.642 176.094 -0.256 0.000 1.053 163 V CA 2.245 64.425 62.300 -0.200 0.000 1.027 163 V CB -0.687 31.059 31.823 -0.129 0.000 0.646 163 V HN 0.657 nan 8.190 nan 0.000 0.447 164 S N 0.366 115.926 115.700 -0.233 0.000 2.402 164 S HA -0.204 4.251 4.470 -0.025 0.000 0.229 164 S C 2.026 176.395 174.600 -0.384 0.000 1.021 164 S CA 1.253 59.308 58.200 -0.241 0.000 0.974 164 S CB -0.465 62.635 63.200 -0.168 0.000 0.800 164 S HN 0.592 nan 8.310 nan 0.000 0.484 165 R N 0.795 120.970 120.500 -0.542 0.000 2.066 165 R HA 0.147 4.472 4.340 -0.025 0.000 0.232 165 R C 2.350 177.686 176.300 -1.606 0.000 1.131 165 R CA 1.650 57.157 56.100 -0.988 0.000 0.955 165 R CB -0.663 29.060 30.300 -0.962 0.000 0.851 165 R HN 0.436 nan 8.270 nan 0.000 0.432 166 I N 0.948 120.778 120.570 -1.233 0.000 2.208 166 I HA -0.289 3.866 4.170 -0.025 0.000 0.245 166 I C 2.671 178.462 176.117 -0.543 0.000 1.097 166 I CA 1.366 62.134 61.300 -0.887 0.000 1.363 166 I CB -0.440 37.288 38.000 -0.453 0.000 1.051 166 I HN 0.203 nan 8.210 nan 0.000 0.413 167 A N 0.710 123.293 122.820 -0.395 0.000 1.908 167 A HA -0.213 4.091 4.320 -0.025 0.000 0.218 167 A C 2.545 180.031 177.584 -0.163 0.000 1.181 167 A CA 2.055 53.966 52.037 -0.210 0.000 0.627 167 A CB -0.926 17.983 19.000 -0.151 0.000 0.818 167 A HN 0.446 nan 8.150 nan 0.000 0.445 168 A N -1.101 121.564 122.820 -0.258 0.000 1.902 168 A HA -0.137 4.168 4.320 -0.025 0.000 0.217 168 A C 1.990 179.597 177.584 0.038 0.000 1.181 168 A CA 1.496 53.461 52.037 -0.121 0.000 0.623 168 A CB -0.850 18.051 19.000 -0.165 0.000 0.818 168 A HN 0.750 nan 8.150 nan 0.000 0.443 169 W N -0.318 120.914 121.300 -0.114 0.000 2.363 169 W HA -0.100 4.544 4.660 -0.027 0.000 0.296 169 W C 2.340 178.898 176.519 0.064 0.000 1.212 169 W CA 1.007 58.278 57.345 -0.124 0.000 1.260 169 W CB -1.194 27.912 29.460 -0.590 0.000 1.131 169 W HN 0.323 nan 8.180 nan 0.000 0.530 170 M N -0.133 119.587 119.600 0.201 0.000 2.156 170 M HA -0.078 4.387 4.480 -0.025 0.000 0.264 170 M C 2.414 178.991 176.300 0.460 0.000 1.067 170 M CA 1.907 57.470 55.300 0.439 0.000 1.131 170 M CB -0.750 31.913 32.600 0.105 0.000 1.368 170 M HN -0.081 nan 8.290 nan 0.000 0.416 171 A N -0.003 122.982 122.820 0.274 0.000 1.873 171 A HA -0.136 4.169 4.320 -0.025 0.000 0.215 171 A C 2.190 179.931 177.584 0.260 0.000 1.186 171 A CA 2.169 54.349 52.037 0.239 0.000 0.616 171 A CB -1.172 17.916 19.000 0.147 0.000 0.823 171 A HN 0.428 nan 8.150 nan 0.000 0.442 172 T N -1.609 113.109 114.554 0.275 0.000 2.720 172 T HA -0.188 4.147 4.350 -0.025 0.000 0.268 172 T C 1.771 176.666 174.700 0.325 0.000 1.037 172 T CA 1.759 64.022 62.100 0.272 0.000 1.144 172 T CB -0.430 68.613 68.868 0.291 0.000 0.864 172 T HN 0.537 nan 8.240 nan 0.000 0.444 173 Y N 1.303 121.787 120.300 0.307 0.000 2.181 173 Y HA -0.068 4.472 4.550 -0.017 0.000 0.288 173 Y C 2.100 178.056 175.900 0.093 0.000 1.146 173 Y CA 1.096 59.332 58.100 0.227 0.000 1.164 173 Y CB -0.347 38.275 38.460 0.271 0.000 0.982 173 Y HN 0.112 nan 8.280 nan 0.000 0.515 174 L N -0.143 121.238 121.223 0.264 0.000 1.989 174 L HA -0.326 3.999 4.340 -0.025 0.000 0.211 174 L C 2.154 179.093 176.870 0.115 0.000 1.071 174 L CA 1.646 56.582 54.840 0.161 0.000 0.749 174 L CB -0.732 41.504 42.059 0.295 0.000 0.890 174 L HN 0.251 nan 8.230 nan 0.000 0.431 175 N N -0.164 118.620 118.700 0.140 0.000 2.061 175 N HA -0.195 4.530 4.740 -0.025 0.000 0.193 175 N C 1.352 176.879 175.510 0.029 0.000 1.030 175 N CA 1.655 54.763 53.050 0.096 0.000 0.856 175 N CB -0.271 38.277 38.487 0.102 0.000 1.023 175 N HN 0.340 nan 8.380 nan 0.000 0.424 176 D N -1.923 118.481 120.400 0.006 0.000 2.423 176 D HA 0.085 4.710 4.640 -0.025 0.000 0.212 176 D C 1.380 177.513 176.300 -0.278 0.000 1.060 176 D CA 0.438 54.382 54.000 -0.094 0.000 0.872 176 D CB 0.200 40.969 40.800 -0.051 0.000 1.012 176 D HN 0.437 nan 8.370 nan 0.000 0.503 177 H N -0.549 118.284 119.070 -0.396 0.000 2.481 177 H HA 0.275 4.819 4.556 -0.019 0.000 0.291 177 H C 1.731 176.791 175.328 -0.448 0.000 1.009 177 H CA 0.273 55.986 56.048 -0.559 0.000 1.282 177 H CB 1.439 30.468 29.762 -1.222 0.000 1.457 177 H HN -0.005 nan 8.280 nan 0.000 0.525 178 L N 0.313 121.381 121.223 -0.259 0.000 2.537 178 L HA 0.038 4.363 4.340 -0.025 0.000 0.224 178 L C 2.322 179.144 176.870 -0.081 0.000 1.065 178 L CA 0.197 54.875 54.840 -0.271 0.000 0.860 178 L CB 0.275 42.119 42.059 -0.358 0.000 1.086 178 L HN 0.079 nan 8.230 nan 0.000 0.482 179 E N 1.439 121.624 120.200 -0.024 0.000 2.097 179 E HA -0.191 4.144 4.350 -0.025 0.000 0.196 179 E C -0.757 175.846 176.600 0.005 0.000 1.000 179 E CA 1.840 58.261 56.400 0.036 0.000 0.804 179 E CB -0.906 28.828 29.700 0.057 0.000 0.740 179 E HN 0.234 nan 8.360 nan 0.000 0.454 180 P HA -0.134 nan 4.420 nan 0.000 0.215 180 P C 0.892 178.169 177.300 -0.039 0.000 1.157 180 P CA 1.459 64.541 63.100 -0.031 0.000 0.868 180 P CB -0.361 31.316 31.700 -0.038 0.000 0.788 181 W N 0.291 121.471 121.300 -0.199 0.000 2.358 181 W HA -0.112 4.529 4.660 -0.032 0.000 0.303 181 W C 2.059 178.397 176.519 -0.301 0.000 1.208 181 W CA 1.241 58.436 57.345 -0.250 0.000 1.274 181 W CB -0.719 28.552 29.460 -0.316 0.000 1.138 181 W HN -0.221 nan 8.180 nan 0.000 0.515 182 I N 0.413 120.955 120.570 -0.047 0.000 2.226 182 I HA -0.346 3.809 4.170 -0.025 0.000 0.245 182 I C 2.543 178.517 176.117 -0.238 0.000 1.100 182 I CA 1.179 62.343 61.300 -0.226 0.000 1.374 182 I CB -0.623 37.306 38.000 -0.117 0.000 1.057 182 I HN 0.029 nan 8.210 nan 0.000 0.413 183 Q N 0.619 120.337 119.800 -0.137 0.000 2.119 183 Q HA -0.193 4.132 4.340 -0.025 0.000 0.201 183 Q C 1.971 177.870 176.000 -0.169 0.000 0.972 183 Q CA 1.394 57.141 55.803 -0.095 0.000 0.847 183 Q CB -0.305 28.411 28.738 -0.036 0.000 0.903 183 Q HN 0.584 nan 8.270 nan 0.000 0.433 184 E N 0.419 120.459 120.200 -0.268 0.000 2.268 184 E HA -0.060 4.275 4.350 -0.025 0.000 0.195 184 E C 0.667 177.019 176.600 -0.414 0.000 0.995 184 E CA 0.351 56.563 56.400 -0.313 0.000 0.836 184 E CB 0.086 29.587 29.700 -0.332 0.000 0.763 184 E HN 0.338 nan 8.360 nan 0.000 0.491 185 N N -0.204 118.139 118.700 -0.595 0.000 2.321 185 N HA 0.073 4.798 4.740 -0.025 0.000 0.242 185 N C 0.333 175.737 175.510 -0.177 0.000 1.141 185 N CA 0.498 53.197 53.050 -0.584 0.000 0.864 185 N CB 1.593 39.265 38.487 -1.359 0.000 1.100 185 N HN 0.182 nan 8.380 nan 0.000 0.510 186 G N 0.679 109.415 108.800 -0.107 0.000 2.132 186 G HA2 -0.195 3.750 3.960 -0.025 0.000 0.234 186 G HA3 -0.195 3.750 3.960 -0.025 0.000 0.234 186 G C 0.552 175.500 174.900 0.081 0.000 0.989 186 G CA 0.242 45.347 45.100 0.008 0.000 0.676 186 G HN 0.714 nan 8.290 nan 0.000 0.522 187 G N -1.919 106.929 108.800 0.080 0.000 2.894 187 G HA2 -0.155 3.790 3.960 -0.025 0.000 0.247 187 G HA3 -0.155 3.790 3.960 -0.025 0.000 0.247 187 G C 0.763 175.794 174.900 0.218 0.000 1.442 187 G CA 0.551 45.736 45.100 0.142 0.000 0.897 187 G HN 1.019 nan 8.290 nan 0.000 0.550 188 W N -0.379 121.082 121.300 0.269 0.000 2.392 188 W HA 0.027 4.673 4.660 -0.023 0.000 0.279 188 W C 2.382 178.969 176.519 0.114 0.000 1.225 188 W CA 1.237 58.700 57.345 0.198 0.000 1.233 188 W CB -0.065 29.490 29.460 0.159 0.000 1.122 188 W HN 0.593 nan 8.180 nan 0.000 0.561 189 D N -0.807 119.764 120.400 0.285 0.000 2.182 189 D HA -0.153 4.472 4.640 -0.025 0.000 0.201 189 D C 1.999 178.345 176.300 0.076 0.000 0.986 189 D CA 1.853 55.950 54.000 0.162 0.000 0.847 189 D CB -0.809 40.062 40.800 0.119 0.000 0.942 189 D HN 0.112 nan 8.370 nan 0.000 0.467 190 T N 0.294 114.888 114.554 0.066 0.000 2.857 190 T HA -0.110 4.225 4.350 -0.025 0.000 0.266 190 T C 1.646 176.235 174.700 -0.185 0.000 1.048 190 T CA 0.381 62.481 62.100 0.000 0.000 1.139 190 T CB -0.352 68.576 68.868 0.100 0.000 0.874 190 T HN 0.146 nan 8.240 nan 0.000 0.455 191 F N 2.094 121.691 119.950 -0.588 0.000 2.134 191 F HA -0.124 4.388 4.527 -0.025 0.000 0.299 191 F C 2.125 177.705 175.800 -0.366 0.000 1.097 191 F CA 0.777 58.208 58.000 -0.949 0.000 1.264 191 F CB -0.594 37.637 39.000 -1.282 0.000 1.001 191 F HN -0.090 nan 8.300 nan 0.000 0.479 192 V N 0.716 120.521 119.914 -0.182 0.000 2.295 192 V HA -0.307 3.798 4.120 -0.025 0.000 0.246 192 V C 2.269 178.229 176.094 -0.224 0.000 1.049 192 V CA 2.402 64.593 62.300 -0.181 0.000 1.024 192 V CB -0.783 31.052 31.823 0.021 0.000 0.648 192 V HN 0.362 nan 8.190 nan 0.000 0.447 193 E N -0.259 119.848 120.200 -0.155 0.000 2.051 193 E HA -0.098 4.237 4.350 -0.025 0.000 0.192 193 E C 1.208 177.707 176.600 -0.168 0.000 0.991 193 E CA 0.522 56.850 56.400 -0.120 0.000 0.799 193 E CB -0.052 29.607 29.700 -0.069 0.000 0.748 193 E HN 0.435 nan 8.360 nan 0.000 0.449 194 L N 0.000 121.079 121.223 -0.239 0.000 2.949 194 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 194 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 194 L CB 0.000 41.915 42.059 -0.240 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502