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 3kb4_1_A DATA FIRST_RESID 2 DATA SEQUENCE IETITQSQET AILESFLELV KSPYGNFASI GKLSHVLNDP DTLQKVVAVL DATA SEQUENCE SLTPQGKQAF EDRPXLGKID LEQLHQLPNY TLGYXYADHX IRNQLTPXXX DATA SEQUENCE XXNVNHPFXF LAAHLGETHD IWHVVTGCDT DKPGEVKLEA FYTAQLIPDR DATA SEQUENCE LFLALLAKNL LKTAXYEVEL CEQILDGLTQ GWXXGKRAKP LFGIEWNKLW DATA SEQUENCE ETPLEELQTS LNIVP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 3 E N 3.031 123.224 120.200 -0.012 0.000 2.422 3 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 3 E C 0.158 176.748 176.600 -0.018 0.000 1.108 3 E CA 0.579 56.970 56.400 -0.014 0.000 0.943 3 E CB 0.435 30.125 29.700 -0.018 0.000 0.961 3 E HN 0.363 nan 8.360 nan 0.000 0.443 4 T N -1.641 112.902 114.554 -0.019 0.000 2.943 4 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 4 T C 0.212 174.895 174.700 -0.028 0.000 1.015 4 T CA -0.951 61.136 62.100 -0.022 0.000 1.042 4 T CB 0.896 69.752 68.868 -0.019 0.000 1.055 4 T HN 0.477 nan 8.240 nan 0.000 0.500 5 I N 3.251 123.803 120.570 -0.030 0.000 2.466 5 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 5 I C 0.493 176.590 176.117 -0.033 0.000 1.033 5 I CA -0.557 60.721 61.300 -0.037 0.000 1.123 5 I CB 1.032 39.007 38.000 -0.042 0.000 1.237 5 I HN 1.075 nan 8.210 nan 0.000 0.460 6 T N 2.004 116.539 114.554 -0.031 0.000 2.795 6 T HA 0.016 4.366 4.350 -0.000 0.000 0.314 6 T C 0.910 175.594 174.700 -0.026 0.000 1.069 6 T CA 0.046 62.131 62.100 -0.026 0.000 1.071 6 T CB 1.198 70.052 68.868 -0.023 0.000 0.988 6 T HN 0.719 nan 8.240 nan 0.000 0.543 7 Q N 1.017 120.804 119.800 -0.021 0.000 2.124 7 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 7 Q C 2.412 178.400 176.000 -0.019 0.000 0.977 7 Q CA 2.457 58.248 55.803 -0.020 0.000 0.850 7 Q CB -0.828 27.900 28.738 -0.016 0.000 0.901 7 Q HN 0.915 nan 8.270 nan 0.000 0.429 8 S N -0.805 114.884 115.700 -0.017 0.000 2.387 8 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 8 S C 1.892 176.480 174.600 -0.020 0.000 1.026 8 S CA 1.000 59.191 58.200 -0.015 0.000 0.972 8 S CB -0.361 62.833 63.200 -0.011 0.000 0.814 8 S HN 0.527 nan 8.310 nan 0.000 0.477 9 Q N 0.933 120.716 119.800 -0.028 0.000 2.079 9 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 9 Q C 2.332 178.311 176.000 -0.036 0.000 0.974 9 Q CA 1.501 57.282 55.803 -0.037 0.000 0.840 9 Q CB -0.243 28.467 28.738 -0.047 0.000 0.898 9 Q HN 0.790 nan 8.270 nan 0.000 0.430 10 E N 0.164 120.342 120.200 -0.035 0.000 2.085 10 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 10 E C 1.637 178.218 176.600 -0.030 0.000 0.994 10 E CA 1.614 57.990 56.400 -0.040 0.000 0.801 10 E CB 0.148 29.825 29.700 -0.039 0.000 0.743 10 E HN 0.259 nan 8.360 nan 0.000 0.453 11 T N 0.555 115.097 114.554 -0.021 0.000 2.777 11 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 11 T C 1.860 176.559 174.700 -0.002 0.000 1.040 11 T CA 1.289 63.383 62.100 -0.010 0.000 1.141 11 T CB -0.284 68.579 68.868 -0.007 0.000 0.868 11 T HN 0.342 nan 8.240 nan 0.000 0.444 12 A N 1.082 123.899 122.820 -0.004 0.000 1.902 12 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 12 A C 2.283 179.872 177.584 0.009 0.000 1.181 12 A CA 1.177 53.217 52.037 0.005 0.000 0.623 12 A CB -0.760 18.240 19.000 -0.000 0.000 0.818 12 A HN 0.518 nan 8.150 nan 0.000 0.443 13 I N -0.929 119.638 120.570 -0.005 0.000 2.179 13 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 13 I C 2.255 178.393 176.117 0.036 0.000 1.088 13 I CA 0.820 62.120 61.300 0.001 0.000 1.357 13 I CB -0.298 37.682 38.000 -0.033 0.000 1.051 13 I HN 0.213 nan 8.210 nan 0.000 0.409 14 L N 0.691 121.922 121.223 0.014 0.000 2.083 14 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 14 L C 2.502 179.431 176.870 0.097 0.000 1.083 14 L CA 1.778 56.642 54.840 0.041 0.000 0.752 14 L CB -0.998 41.059 42.059 -0.002 0.000 0.899 14 L HN 0.248 nan 8.230 nan 0.000 0.433 15 E N -0.696 119.538 120.200 0.058 0.000 2.051 15 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 15 E C 2.239 178.873 176.600 0.057 0.000 0.991 15 E CA 1.820 58.251 56.400 0.051 0.000 0.799 15 E CB -0.221 29.497 29.700 0.029 0.000 0.748 15 E HN 0.354 nan 8.360 nan 0.000 0.449 16 S N -0.404 115.332 115.700 0.059 0.000 2.383 16 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 16 S C 1.593 176.225 174.600 0.054 0.000 1.026 16 S CA 0.946 59.171 58.200 0.042 0.000 0.981 16 S CB -0.535 62.686 63.200 0.035 0.000 0.818 16 S HN 0.435 nan 8.310 nan 0.000 0.472 17 F N 2.054 121.978 119.950 -0.044 0.000 2.134 17 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 17 F C 1.722 177.500 175.800 -0.037 0.000 1.097 17 F CA 0.992 58.962 58.000 -0.049 0.000 1.264 17 F CB -0.283 38.690 39.000 -0.046 0.000 1.001 17 F HN 0.079 nan 8.300 nan 0.000 0.479 18 L N 0.682 121.970 121.223 0.109 0.000 2.131 18 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 18 L C 2.266 179.096 176.870 -0.066 0.000 1.092 18 L CA 1.666 56.519 54.840 0.022 0.000 0.759 18 L CB -1.203 40.904 42.059 0.080 0.000 0.903 18 L HN 0.247 nan 8.230 nan 0.000 0.435 19 E N -0.934 119.230 120.200 -0.060 0.000 2.106 19 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 19 E C 2.304 178.826 176.600 -0.130 0.000 0.984 19 E CA 0.713 57.069 56.400 -0.073 0.000 0.806 19 E CB -0.122 29.548 29.700 -0.050 0.000 0.750 19 E HN 0.416 nan 8.360 nan 0.000 0.458 20 L N 0.542 121.646 121.223 -0.199 0.000 2.201 20 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 20 L C 2.295 178.987 176.870 -0.297 0.000 1.105 20 L CA 0.463 55.147 54.840 -0.261 0.000 0.775 20 L CB -0.072 41.794 42.059 -0.321 0.000 0.913 20 L HN 0.055 nan 8.230 nan 0.000 0.440 21 V N -0.347 119.366 119.914 -0.335 0.000 2.453 21 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 21 V C 2.124 178.189 176.094 -0.049 0.000 1.048 21 V CA 1.536 63.697 62.300 -0.232 0.000 1.049 21 V CB -0.355 31.318 31.823 -0.249 0.000 0.672 21 V HN 0.396 nan 8.190 nan 0.000 0.457 22 K N -0.090 120.271 120.400 -0.066 0.000 2.426 22 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 22 K C 1.003 177.535 176.600 -0.113 0.000 1.028 22 K CA 0.154 56.408 56.287 -0.055 0.000 1.047 22 K CB 0.293 32.775 32.500 -0.030 0.000 0.821 22 K HN 0.382 nan 8.250 nan 0.000 0.513 23 S N 1.439 117.067 115.700 -0.120 0.000 2.608 23 S HA 0.360 4.830 4.470 -0.000 0.000 0.291 23 S C -2.533 171.999 174.600 -0.114 0.000 1.146 23 S CA -1.959 56.172 58.200 -0.115 0.000 1.043 23 S CB 0.924 64.057 63.200 -0.112 0.000 1.037 23 S HN -0.104 nan 8.310 nan 0.000 0.520 24 P HA 0.194 nan 4.420 nan 0.000 0.276 24 P C -0.704 176.609 177.300 0.022 0.000 1.252 24 P CA -0.397 62.703 63.100 -0.001 0.000 0.802 24 P CB 0.220 31.919 31.700 -0.002 0.000 1.035 25 Y N -0.263 119.981 120.300 -0.092 0.000 2.607 25 Y HA 0.241 4.791 4.550 -0.000 0.000 0.348 25 Y C 2.088 177.893 175.900 -0.159 0.000 1.261 25 Y CA 2.035 60.071 58.100 -0.107 0.000 1.480 25 Y CB -0.639 37.788 38.460 -0.055 0.000 1.358 25 Y HN 0.791 nan 8.280 nan 0.000 0.630 26 G N 1.999 110.720 108.800 -0.132 0.000 2.198 26 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 26 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 26 G C 0.083 174.641 174.900 -0.570 0.000 1.042 26 G CA 0.209 45.034 45.100 -0.459 0.000 0.791 26 G HN 0.839 nan 8.290 nan 0.000 0.502 27 N N -0.054 118.390 118.700 -0.426 0.000 3.298 27 N HA 0.407 5.147 4.740 -0.000 0.000 0.292 27 N C 1.550 176.916 175.510 -0.241 0.000 1.271 27 N CA -0.761 52.144 53.050 -0.241 0.000 1.184 27 N CB -0.177 38.212 38.487 -0.164 0.000 1.452 27 N HN 0.213 nan 8.380 nan 0.000 0.534 28 F N 0.943 120.857 119.950 -0.061 0.000 2.225 28 F HA -0.253 4.274 4.527 -0.000 0.000 0.302 28 F C 2.333 178.088 175.800 -0.074 0.000 1.068 28 F CA 1.068 59.020 58.000 -0.080 0.000 1.327 28 F CB -0.362 38.598 39.000 -0.067 0.000 1.043 28 F HN 0.455 nan 8.300 nan 0.000 0.506 29 A N -0.791 122.091 122.820 0.103 0.000 1.826 29 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 29 A C 2.362 179.940 177.584 -0.010 0.000 1.212 29 A CA 1.700 53.761 52.037 0.040 0.000 0.605 29 A CB -1.377 17.641 19.000 0.030 0.000 0.861 29 A HN 0.248 nan 8.150 nan 0.000 0.447 30 S N -0.590 115.087 115.700 -0.038 0.000 2.419 30 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 30 S C 1.789 176.343 174.600 -0.077 0.000 1.019 30 S CA 1.292 59.457 58.200 -0.058 0.000 0.982 30 S CB -0.653 62.501 63.200 -0.078 0.000 0.789 30 S HN 0.428 nan 8.310 nan 0.000 0.490 31 I N 0.848 121.357 120.570 -0.103 0.000 2.394 31 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 31 I C 2.545 178.602 176.117 -0.100 0.000 1.136 31 I CA 1.036 62.255 61.300 -0.135 0.000 1.425 31 I CB -0.598 37.289 38.000 -0.188 0.000 1.079 31 I HN 0.403 nan 8.210 nan 0.000 0.425 32 G N 0.606 109.374 108.800 -0.053 0.000 2.403 32 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 32 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 32 G C 1.700 176.596 174.900 -0.007 0.000 1.154 32 G CA 0.415 45.496 45.100 -0.031 0.000 0.784 32 G HN 0.290 nan 8.290 nan 0.000 0.538 33 K N -0.189 120.205 120.400 -0.010 0.000 2.057 33 K HA -0.024 4.295 4.320 -0.000 0.000 0.207 33 K C 2.381 179.004 176.600 0.037 0.000 1.049 33 K CA 1.112 57.411 56.287 0.021 0.000 0.931 33 K CB -0.235 32.266 32.500 0.002 0.000 0.714 33 K HN 0.247 nan 8.250 nan 0.000 0.440 34 L N 0.941 122.158 121.223 -0.010 0.000 2.046 34 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 34 L C 2.327 179.176 176.870 -0.035 0.000 1.077 34 L CA 1.984 56.813 54.840 -0.018 0.000 0.747 34 L CB -0.922 41.112 42.059 -0.042 0.000 0.896 34 L HN 0.179 nan 8.230 nan 0.000 0.432 35 S N -1.469 114.195 115.700 -0.060 0.000 2.370 35 S HA -0.324 4.146 4.470 -0.000 0.000 0.226 35 S C 2.200 176.786 174.600 -0.024 0.000 1.033 35 S CA 1.572 59.722 58.200 -0.083 0.000 1.011 35 S CB -0.559 62.576 63.200 -0.109 0.000 0.852 35 S HN 0.809 nan 8.310 nan 0.000 0.457 36 H N 0.497 119.528 119.070 -0.064 0.000 2.352 36 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 36 H C 1.787 177.091 175.328 -0.040 0.000 1.097 36 H CA 2.172 58.195 56.048 -0.042 0.000 1.311 36 H CB -0.373 29.374 29.762 -0.025 0.000 1.377 36 H HN 0.291 nan 8.280 nan 0.000 0.504 37 V N 0.103 119.959 119.914 -0.097 0.000 2.446 37 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 37 V C 2.702 178.722 176.094 -0.124 0.000 1.039 37 V CA 1.287 63.500 62.300 -0.144 0.000 1.045 37 V CB -0.484 31.312 31.823 -0.045 0.000 0.681 37 V HN 0.368 nan 8.190 nan 0.000 0.459 38 L N 0.018 121.186 121.223 -0.091 0.000 2.007 38 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 38 L C 1.057 177.864 176.870 -0.106 0.000 1.073 38 L CA 1.462 56.249 54.840 -0.088 0.000 0.744 38 L CB -0.226 41.787 42.059 -0.077 0.000 0.898 38 L HN 0.387 nan 8.230 nan 0.000 0.435 39 N N 1.208 119.837 118.700 -0.119 0.000 2.895 39 N HA 0.005 4.745 4.740 -0.000 0.000 0.277 39 N C -0.905 174.507 175.510 -0.163 0.000 1.185 39 N CA -0.514 52.455 53.050 -0.134 0.000 1.106 39 N CB 0.156 38.561 38.487 -0.137 0.000 1.422 39 N HN 0.336 nan 8.380 nan 0.000 0.521 40 D N 0.405 120.713 120.400 -0.154 0.000 2.371 40 D HA 0.074 4.713 4.640 -0.000 0.000 0.242 40 D C -1.724 174.478 176.300 -0.162 0.000 1.218 40 D CA -1.823 52.083 54.000 -0.157 0.000 0.945 40 D CB 0.137 40.864 40.800 -0.120 0.000 1.137 40 D HN 0.044 nan 8.370 nan 0.000 0.464 41 P HA -0.175 nan 4.420 nan 0.000 0.216 41 P C 0.743 178.004 177.300 -0.065 0.000 1.154 41 P CA 1.384 64.457 63.100 -0.044 0.000 0.865 41 P CB 0.092 31.879 31.700 0.146 0.000 0.789 42 D N -1.482 118.897 120.400 -0.034 0.000 2.123 42 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 42 D C 1.873 178.134 176.300 -0.065 0.000 0.992 42 D CA 1.458 55.445 54.000 -0.021 0.000 0.833 42 D CB -0.832 39.957 40.800 -0.019 0.000 0.954 42 D HN 0.163 nan 8.370 nan 0.000 0.455 43 T N 1.112 115.601 114.554 -0.108 0.000 2.777 43 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 43 T C 1.909 176.499 174.700 -0.184 0.000 1.040 43 T CA 0.315 62.345 62.100 -0.115 0.000 1.141 43 T CB -0.131 68.673 68.868 -0.108 0.000 0.868 43 T HN -0.015 nan 8.240 nan 0.000 0.444 44 L N 1.366 122.371 121.223 -0.363 0.000 2.042 44 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 44 L C 2.593 179.181 176.870 -0.469 0.000 1.076 44 L CA 1.634 56.090 54.840 -0.641 0.000 0.749 44 L CB -1.204 39.988 42.059 -1.445 0.000 0.893 44 L HN 0.210 nan 8.230 nan 0.000 0.432 45 Q N -0.021 119.643 119.800 -0.226 0.000 2.084 45 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 45 Q C 2.185 178.214 176.000 0.048 0.000 0.978 45 Q CA 1.746 57.648 55.803 0.165 0.000 0.844 45 Q CB -0.076 28.811 28.738 0.248 0.000 0.898 45 Q HN 0.389 nan 8.270 nan 0.000 0.426 46 K N -0.997 119.398 120.400 -0.007 0.000 2.097 46 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 46 K C 1.978 178.576 176.600 -0.004 0.000 1.050 46 K CA 1.191 57.477 56.287 -0.002 0.000 0.938 46 K CB 0.017 32.513 32.500 -0.007 0.000 0.718 46 K HN 0.064 nan 8.250 nan 0.000 0.442 47 V N 0.900 120.797 119.914 -0.027 0.000 2.358 47 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 47 V C 2.215 178.315 176.094 0.009 0.000 1.047 47 V CA 1.390 63.682 62.300 -0.013 0.000 1.035 47 V CB -0.219 31.584 31.823 -0.034 0.000 0.658 47 V HN 0.073 nan 8.190 nan 0.000 0.452 48 V N 0.310 120.224 119.914 0.001 0.000 2.343 48 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 48 V C 2.710 178.771 176.094 -0.056 0.000 1.051 48 V CA 2.021 64.278 62.300 -0.073 0.000 1.036 48 V CB -1.104 30.614 31.823 -0.175 0.000 0.654 48 V HN 0.559 nan 8.190 nan 0.000 0.451 49 A N -0.174 122.635 122.820 -0.018 0.000 1.883 49 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 49 A C 2.391 180.001 177.584 0.043 0.000 1.186 49 A CA 2.234 54.275 52.037 0.006 0.000 0.624 49 A CB -0.763 18.244 19.000 0.012 0.000 0.822 49 A HN 0.337 nan 8.150 nan 0.000 0.444 50 V N 0.114 120.055 119.914 0.045 0.000 2.343 50 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 50 V C 2.488 178.636 176.094 0.091 0.000 1.051 50 V CA 1.879 64.213 62.300 0.056 0.000 1.036 50 V CB -0.733 31.115 31.823 0.043 0.000 0.654 50 V HN 0.561 nan 8.190 nan 0.000 0.451 51 L N -0.298 120.995 121.223 0.117 0.000 2.275 51 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 51 L C 2.152 179.206 176.870 0.307 0.000 1.119 51 L CA 1.011 55.964 54.840 0.188 0.000 0.790 51 L CB -0.380 41.736 42.059 0.095 0.000 0.919 51 L HN 0.271 nan 8.230 nan 0.000 0.443 52 S N -0.385 115.478 115.700 0.270 0.000 2.593 52 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 52 S C 1.734 176.427 174.600 0.155 0.000 0.966 52 S CA 0.085 58.441 58.200 0.260 0.000 0.914 52 S CB 0.096 63.408 63.200 0.187 0.000 0.776 52 S HN 0.313 nan 8.310 nan 0.000 0.523 53 L N 1.616 122.912 121.223 0.123 0.000 2.291 53 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 53 L C 1.482 178.399 176.870 0.078 0.000 1.120 53 L CA 0.576 55.465 54.840 0.083 0.000 0.799 53 L CB -0.533 41.564 42.059 0.064 0.000 0.925 53 L HN 0.351 nan 8.230 nan 0.000 0.446 54 T N -4.526 110.088 114.554 0.101 0.000 2.943 54 T HA 0.289 4.638 4.350 -0.000 0.000 0.284 54 T C -1.615 173.133 174.700 0.080 0.000 1.015 54 T CA -1.982 60.166 62.100 0.079 0.000 1.042 54 T CB 1.716 70.633 68.868 0.081 0.000 1.055 54 T HN -0.206 nan 8.240 nan 0.000 0.500 55 P HA -0.249 nan 4.420 nan 0.000 0.213 55 P C 1.486 178.805 177.300 0.032 0.000 1.170 55 P CA 1.706 64.826 63.100 0.033 0.000 0.898 55 P CB -0.011 31.695 31.700 0.010 0.000 0.787 56 Q N -0.369 119.439 119.800 0.014 0.000 2.364 56 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 56 Q C 2.244 178.259 176.000 0.025 0.000 0.977 56 Q CA 1.641 57.434 55.803 -0.017 0.000 0.885 56 Q CB -1.362 27.340 28.738 -0.060 0.000 0.941 56 Q HN 0.178 nan 8.270 nan 0.000 0.464 57 G N 2.896 111.768 108.800 0.120 0.000 2.505 57 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.214 57 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.214 57 G C 1.420 176.506 174.900 0.309 0.000 1.237 57 G CA 1.090 46.348 45.100 0.264 0.000 0.802 57 G HN 0.558 nan 8.290 nan 0.000 0.549 58 K N 0.249 120.805 120.400 0.259 0.000 2.103 58 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 58 K C 2.355 179.063 176.600 0.180 0.000 1.048 58 K CA 1.711 58.159 56.287 0.269 0.000 0.930 58 K CB -0.440 32.154 32.500 0.156 0.000 0.716 58 K HN 0.455 nan 8.250 nan 0.000 0.444 59 Q N 0.859 120.708 119.800 0.081 0.000 2.096 59 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 59 Q C 2.146 178.112 176.000 -0.057 0.000 0.982 59 Q CA 1.659 57.465 55.803 0.005 0.000 0.850 59 Q CB -0.260 28.462 28.738 -0.026 0.000 0.901 59 Q HN 0.514 nan 8.270 nan 0.000 0.422 60 A N -0.272 122.492 122.820 -0.093 0.000 1.972 60 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 60 A C 1.610 178.965 177.584 -0.382 0.000 1.169 60 A CA 1.036 52.919 52.037 -0.256 0.000 0.635 60 A CB -0.648 18.111 19.000 -0.402 0.000 0.810 60 A HN 0.483 nan 8.150 nan 0.000 0.446 61 F N 0.613 120.537 119.950 -0.042 0.000 2.293 61 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 61 F C 2.523 178.193 175.800 -0.217 0.000 1.089 61 F CA 1.363 59.303 58.000 -0.101 0.000 1.377 61 F CB -0.180 38.894 39.000 0.124 0.000 1.051 61 F HN 0.529 nan 8.300 nan 0.000 0.511 62 E N -0.512 119.701 120.200 0.021 0.000 2.086 62 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 62 E C 1.048 177.576 176.600 -0.121 0.000 0.975 62 E CA 1.415 57.795 56.400 -0.034 0.000 0.813 62 E CB -0.431 29.267 29.700 -0.003 0.000 0.768 62 E HN 0.222 nan 8.360 nan 0.000 0.457 63 D N 0.931 121.235 120.400 -0.160 0.000 2.234 63 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 63 D C 0.030 176.171 176.300 -0.265 0.000 0.962 63 D CA 0.434 54.332 54.000 -0.169 0.000 0.855 63 D CB -0.104 40.614 40.800 -0.136 0.000 0.951 63 D HN 0.053 nan 8.370 nan 0.000 0.500 64 R N 0.556 120.743 120.500 -0.521 0.000 3.146 64 R HA -0.126 4.213 4.340 -0.000 0.000 0.250 64 R C -2.229 173.893 176.300 -0.297 0.000 0.912 64 R CA 0.184 55.751 56.100 -0.888 0.000 0.633 64 R CB -1.795 28.140 30.300 -0.608 0.000 1.180 64 R HN 0.318 nan 8.270 nan 0.000 0.464 68 G N 1.738 110.628 108.800 0.149 0.000 2.728 68 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.294 68 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.294 68 G C -0.722 174.253 174.900 0.126 0.000 1.342 68 G CA -0.001 45.175 45.100 0.126 0.000 0.866 68 G HN 0.176 nan 8.290 nan 0.000 0.534 69 K N -0.568 119.892 120.400 0.100 0.000 2.451 69 K HA 0.513 4.833 4.320 -0.000 0.000 0.280 69 K C -0.105 176.553 176.600 0.097 0.000 1.020 69 K CA -0.114 56.223 56.287 0.083 0.000 1.008 69 K CB 0.493 33.029 32.500 0.060 0.000 0.917 69 K HN 0.893 nan 8.250 nan 0.000 0.478 70 I N 2.991 123.611 120.570 0.084 0.000 2.530 70 I HA 0.291 4.461 4.170 -0.000 0.000 0.297 70 I C -1.268 174.852 176.117 0.006 0.000 1.011 70 I CA -0.572 60.768 61.300 0.065 0.000 1.107 70 I CB 1.864 39.930 38.000 0.110 0.000 1.285 70 I HN 0.675 nan 8.210 nan 0.000 0.436 71 D N 6.720 127.094 120.400 -0.044 0.000 2.472 71 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 71 D C 0.941 177.179 176.300 -0.104 0.000 1.088 71 D CA -0.196 53.770 54.000 -0.058 0.000 0.882 71 D CB 0.751 41.526 40.800 -0.042 0.000 1.037 71 D HN 0.523 nan 8.370 nan 0.000 0.520 72 L N 2.774 123.934 121.223 -0.105 0.000 1.970 72 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 72 L C 2.271 179.068 176.870 -0.121 0.000 1.071 72 L CA 1.718 56.468 54.840 -0.149 0.000 0.751 72 L CB -0.448 41.500 42.059 -0.185 0.000 0.889 72 L HN 0.474 nan 8.230 nan 0.000 0.432 73 E N 0.192 120.341 120.200 -0.085 0.000 2.160 73 E HA -0.325 4.025 4.350 -0.000 0.000 0.195 73 E C 2.054 178.651 176.600 -0.007 0.000 0.991 73 E CA 1.649 58.031 56.400 -0.030 0.000 0.810 73 E CB -0.468 29.216 29.700 -0.027 0.000 0.742 73 E HN 0.517 nan 8.360 nan 0.000 0.466 74 Q N 0.032 119.809 119.800 -0.037 0.000 2.230 74 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 74 Q C 2.014 177.986 176.000 -0.048 0.000 0.963 74 Q CA 0.910 56.693 55.803 -0.034 0.000 0.866 74 Q CB 0.075 28.789 28.738 -0.040 0.000 0.931 74 Q HN 0.459 nan 8.270 nan 0.000 0.452 75 L N -1.017 120.150 121.223 -0.093 0.000 2.307 75 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 75 L C 2.214 179.087 176.870 0.005 0.000 1.099 75 L CA 0.509 55.274 54.840 -0.125 0.000 0.816 75 L CB -0.279 41.596 42.059 -0.306 0.000 0.952 75 L HN 0.345 nan 8.230 nan 0.000 0.455 76 H N -0.126 118.871 119.070 -0.123 0.000 2.559 76 H HA -0.056 4.500 4.556 -0.000 0.000 0.273 76 H C 1.420 176.783 175.328 0.059 0.000 1.000 76 H CA 0.276 56.252 56.048 -0.120 0.000 1.195 76 H CB 0.660 30.312 29.762 -0.185 0.000 1.368 76 H HN 0.333 nan 8.280 nan 0.000 0.592 77 Q N 0.197 120.028 119.800 0.052 0.000 2.408 77 Q HA 0.052 4.392 4.340 -0.000 0.000 0.205 77 Q C 0.330 176.334 176.000 0.008 0.000 0.919 77 Q CA 0.031 55.840 55.803 0.010 0.000 0.932 77 Q CB 0.267 29.008 28.738 0.004 0.000 1.058 77 Q HN 0.298 nan 8.270 nan 0.000 0.517 78 L N 1.270 122.517 121.223 0.040 0.000 2.472 78 L HA 0.184 4.524 4.340 -0.000 0.000 0.260 78 L C -1.975 174.827 176.870 -0.113 0.000 1.209 78 L CA -1.549 53.285 54.840 -0.010 0.000 0.817 78 L CB -0.774 41.303 42.059 0.030 0.000 1.106 78 L HN -0.107 nan 8.230 nan 0.000 0.479 79 P HA 0.043 nan 4.420 nan 0.000 0.266 79 P C 0.162 176.998 177.300 -0.773 0.000 1.195 79 P CA 0.062 62.805 63.100 -0.595 0.000 0.768 79 P CB 0.342 31.455 31.700 -0.978 0.000 0.838 80 N N 1.807 119.998 118.700 -0.849 0.000 2.247 80 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 80 N C 1.348 176.572 175.510 -0.477 0.000 1.009 80 N CA 1.585 53.995 53.050 -1.066 0.000 0.872 80 N CB -0.496 37.574 38.487 -0.696 0.000 0.980 80 N HN 0.653 nan 8.380 nan 0.000 0.436 81 Y N 0.572 120.785 120.300 -0.145 0.000 2.490 81 Y HA 0.244 4.794 4.550 -0.000 0.000 0.281 81 Y C 1.181 177.113 175.900 0.054 0.000 1.174 81 Y CA -0.500 57.585 58.100 -0.025 0.000 1.295 81 Y CB -0.818 37.627 38.460 -0.025 0.000 1.062 81 Y HN -0.162 nan 8.280 nan 0.000 0.522 82 T N -1.966 112.519 114.554 -0.116 0.000 2.874 82 T HA 0.175 4.525 4.350 -0.000 0.000 0.281 82 T C 1.120 175.947 174.700 0.211 0.000 0.994 82 T CA -0.748 61.402 62.100 0.083 0.000 1.015 82 T CB 1.599 70.481 68.868 0.023 0.000 1.028 82 T HN 0.406 nan 8.240 nan 0.000 0.523 83 L N 1.290 122.670 121.223 0.262 0.000 2.017 83 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 83 L C 2.735 179.871 176.870 0.443 0.000 1.073 83 L CA 2.138 57.175 54.840 0.329 0.000 0.745 83 L CB -1.256 41.004 42.059 0.335 0.000 0.894 83 L HN 1.030 nan 8.230 nan 0.000 0.432 84 G N -0.907 108.189 108.800 0.493 0.000 2.476 84 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 84 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 84 G C 0.757 175.761 174.900 0.173 0.000 1.164 84 G CA 0.918 46.186 45.100 0.279 0.000 0.768 84 G HN 0.419 nan 8.290 nan 0.000 0.560 88 A N 0.839 123.546 122.820 -0.188 0.000 1.908 88 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 88 A C 1.604 178.889 177.584 -0.499 0.000 1.181 88 A CA 2.545 54.348 52.037 -0.390 0.000 0.627 88 A CB -1.035 17.810 19.000 -0.258 0.000 0.818 88 A HN 0.691 nan 8.150 nan 0.000 0.445 89 D N -1.441 118.693 120.400 -0.443 0.000 2.097 89 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 89 D C 1.218 177.346 176.300 -0.287 0.000 0.989 89 D CA 1.297 55.030 54.000 -0.445 0.000 0.827 89 D CB -0.194 40.401 40.800 -0.342 0.000 0.966 89 D HN 0.677 nan 8.370 nan 0.000 0.456 93 R N 1.770 122.113 120.500 -0.262 0.000 2.285 93 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 93 R C 0.800 176.986 176.300 -0.191 0.000 1.068 93 R CA 1.325 57.314 56.100 -0.184 0.000 1.004 93 R CB -0.402 29.820 30.300 -0.130 0.000 0.873 93 R HN 0.425 nan 8.270 nan 0.000 0.467 94 N N 0.847 119.384 118.700 -0.272 0.000 2.227 94 N HA -0.006 4.734 4.740 -0.000 0.000 0.196 94 N C -0.672 174.713 175.510 -0.209 0.000 1.142 94 N CA 0.096 52.992 53.050 -0.256 0.000 0.887 94 N CB 0.537 38.784 38.487 -0.400 0.000 1.022 94 N HN 0.204 nan 8.380 nan 0.000 0.500 95 Q N 0.585 120.253 119.800 -0.220 0.000 2.387 95 Q HA -0.140 4.200 4.340 -0.000 0.000 0.342 95 Q C -1.055 174.850 176.000 -0.158 0.000 1.318 95 Q CA 0.377 56.076 55.803 -0.172 0.000 0.909 95 Q CB -1.612 27.053 28.738 -0.123 0.000 1.032 95 Q HN 0.442 nan 8.270 nan 0.000 0.308 96 L N -2.202 118.914 121.223 -0.178 0.000 2.591 96 L HA 0.829 5.169 4.340 -0.000 0.000 0.257 96 L C -0.545 176.240 176.870 -0.141 0.000 0.935 96 L CA -1.109 53.644 54.840 -0.145 0.000 0.873 96 L CB 2.195 44.168 42.059 -0.142 0.000 1.397 96 L HN 0.133 nan 8.230 nan 0.000 0.414 97 T N 1.564 116.054 114.554 -0.106 0.000 2.907 97 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 97 T C -1.718 172.948 174.700 -0.057 0.000 1.004 97 T CA -0.847 61.204 62.100 -0.083 0.000 1.063 97 T CB 0.894 69.723 68.868 -0.066 0.000 0.992 97 T HN 0.818 nan 8.240 nan 0.000 0.483 105 V N -1.051 118.951 119.914 0.147 0.000 2.719 105 V HA 0.383 4.503 4.120 -0.000 0.000 0.330 105 V C 0.512 176.685 176.094 0.131 0.000 1.224 105 V CA -0.684 61.755 62.300 0.233 0.000 1.314 105 V CB -0.130 31.951 31.823 0.429 0.000 1.416 105 V HN 0.662 nan 8.190 nan 0.000 0.651 106 N N 0.701 119.406 118.700 0.008 0.000 2.062 106 N HA -0.070 4.669 4.740 -0.000 0.000 0.191 106 N C 0.551 175.958 175.510 -0.173 0.000 1.042 106 N CA 1.301 54.255 53.050 -0.161 0.000 0.845 106 N CB -0.405 37.870 38.487 -0.354 0.000 1.024 106 N HN 0.672 nan 8.380 nan 0.000 0.424 107 H N 1.275 120.403 119.070 0.095 0.000 2.582 107 H HA 0.153 4.709 4.556 -0.000 0.000 0.345 107 H C -1.152 174.277 175.328 0.169 0.000 1.104 107 H CA -1.314 54.772 56.048 0.064 0.000 1.390 107 H CB 0.830 30.602 29.762 0.018 0.000 1.461 107 H HN 0.003 nan 8.280 nan 0.000 0.551 108 P HA -0.207 nan 4.420 nan 0.000 0.214 108 P C 0.578 178.236 177.300 0.597 0.000 1.169 108 P CA 1.222 64.537 63.100 0.358 0.000 0.908 108 P CB 0.086 31.788 31.700 0.003 0.000 0.791 112 L N 2.554 123.958 121.223 0.301 0.000 2.021 112 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 112 L C 2.280 179.233 176.870 0.138 0.000 1.074 112 L CA 3.035 58.019 54.840 0.239 0.000 0.760 112 L CB -1.142 41.171 42.059 0.423 0.000 0.889 112 L HN 0.357 nan 8.230 nan 0.000 0.433 113 A N -1.029 121.882 122.820 0.152 0.000 1.929 113 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 113 A C 2.402 180.027 177.584 0.069 0.000 1.176 113 A CA 1.505 53.603 52.037 0.102 0.000 0.628 113 A CB -1.008 18.056 19.000 0.108 0.000 0.816 113 A HN 0.596 nan 8.150 nan 0.000 0.444 114 A N -1.043 121.819 122.820 0.070 0.000 1.855 114 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 114 A C 2.149 179.749 177.584 0.027 0.000 1.191 114 A CA 1.625 53.699 52.037 0.063 0.000 0.613 114 A CB -1.054 18.017 19.000 0.119 0.000 0.829 114 A HN 0.726 nan 8.150 nan 0.000 0.442 115 H N 0.131 119.073 119.070 -0.213 0.000 2.267 115 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 115 H C 1.981 177.295 175.328 -0.023 0.000 1.080 115 H CA 2.157 58.079 56.048 -0.210 0.000 1.278 115 H CB -0.276 29.114 29.762 -0.620 0.000 1.365 115 H HN 0.386 nan 8.280 nan 0.000 0.489 116 L N 0.009 121.262 121.223 0.051 0.000 2.127 116 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 116 L C 2.998 179.834 176.870 -0.056 0.000 1.089 116 L CA 1.007 55.831 54.840 -0.027 0.000 0.757 116 L CB -0.629 41.469 42.059 0.064 0.000 0.899 116 L HN 0.378 nan 8.230 nan 0.000 0.434 117 G N 0.520 109.313 108.800 -0.011 0.000 2.402 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 117 G C 1.423 176.339 174.900 0.027 0.000 1.162 117 G CA 0.815 45.917 45.100 0.005 0.000 0.777 117 G HN 0.625 nan 8.290 nan 0.000 0.539 118 E N 0.244 120.452 120.200 0.013 0.000 2.230 118 E HA -0.058 4.291 4.350 -0.000 0.000 0.192 118 E C 2.122 178.748 176.600 0.043 0.000 0.987 118 E CA 1.357 57.782 56.400 0.042 0.000 0.841 118 E CB -0.567 29.166 29.700 0.056 0.000 0.783 118 E HN 0.420 nan 8.360 nan 0.000 0.481 119 T N -1.827 112.700 114.554 -0.044 0.000 3.129 119 T HA -0.027 4.323 4.350 -0.000 0.000 0.251 119 T C 1.467 176.172 174.700 0.008 0.000 1.117 119 T CA 0.570 62.633 62.100 -0.061 0.000 1.034 119 T CB -0.296 68.525 68.868 -0.079 0.000 0.968 119 T HN 0.291 nan 8.240 nan 0.000 0.526 120 H N 2.368 121.414 119.070 -0.040 0.000 2.289 120 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 120 H C 1.747 177.209 175.328 0.225 0.000 1.091 120 H CA 2.318 58.402 56.048 0.061 0.000 1.274 120 H CB -0.473 29.358 29.762 0.115 0.000 1.364 120 H HN 0.306 nan 8.280 nan 0.000 0.490 121 D N -0.117 120.367 120.400 0.139 0.000 2.178 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 121 D C 2.400 178.810 176.300 0.184 0.000 0.980 121 D CA 1.373 55.494 54.000 0.201 0.000 0.842 121 D CB -0.021 40.990 40.800 0.351 0.000 0.948 121 D HN 0.506 nan 8.370 nan 0.000 0.472 122 I N -0.256 120.374 120.570 0.101 0.000 2.202 122 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 122 I C 2.231 178.204 176.117 -0.240 0.000 1.091 122 I CA 0.743 61.944 61.300 -0.165 0.000 1.368 122 I CB -0.284 37.313 38.000 -0.671 0.000 1.058 122 I HN 0.048 nan 8.210 nan 0.000 0.410 123 W N 0.653 121.681 121.300 -0.453 0.000 2.350 123 W HA -0.208 4.452 4.660 -0.000 0.000 0.289 123 W C 2.742 178.992 176.519 -0.447 0.000 1.215 123 W CA 1.229 58.296 57.345 -0.464 0.000 1.236 123 W CB -0.995 28.236 29.460 -0.382 0.000 1.130 123 W HN 0.221 nan 8.180 nan 0.000 0.541 124 H N -0.629 118.334 119.070 -0.178 0.000 2.319 124 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 124 H C 2.117 177.268 175.328 -0.294 0.000 1.092 124 H CA 2.359 58.257 56.048 -0.250 0.000 1.302 124 H CB -0.492 29.093 29.762 -0.296 0.000 1.373 124 H HN -0.047 nan 8.280 nan 0.000 0.497 125 V N 0.130 119.952 119.914 -0.153 0.000 2.270 125 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 125 V C 2.862 178.872 176.094 -0.140 0.000 1.043 125 V CA 1.417 63.625 62.300 -0.154 0.000 1.014 125 V CB -0.680 31.107 31.823 -0.061 0.000 0.645 125 V HN 0.186 nan 8.190 nan 0.000 0.447 126 V N -0.464 119.323 119.914 -0.212 0.000 2.469 126 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 126 V C 2.502 178.451 176.094 -0.242 0.000 1.064 126 V CA 2.576 64.746 62.300 -0.218 0.000 1.066 126 V CB -0.729 30.892 31.823 -0.337 0.000 0.667 126 V HN 0.632 nan 8.190 nan 0.000 0.461 127 T N -1.366 112.983 114.554 -0.341 0.000 3.057 127 T HA 0.224 4.574 4.350 -0.000 0.000 0.254 127 T C 1.351 175.920 174.700 -0.220 0.000 1.094 127 T CA 1.065 62.921 62.100 -0.407 0.000 1.088 127 T CB -0.107 68.316 68.868 -0.742 0.000 0.934 127 T HN 0.836 nan 8.240 nan 0.000 0.497 128 G N 0.734 109.446 108.800 -0.146 0.000 2.160 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 128 G C 0.227 175.113 174.900 -0.023 0.000 1.022 128 G CA 0.041 45.103 45.100 -0.064 0.000 0.741 128 G HN 0.613 nan 8.290 nan 0.000 0.508 129 C N 1.403 120.693 119.300 -0.016 0.000 2.435 129 C HA 0.504 4.964 4.460 -0.000 0.000 0.375 129 C C 0.830 175.946 174.990 0.209 0.000 1.281 129 C CA -1.031 58.025 59.018 0.062 0.000 1.963 129 C CB 0.389 28.093 27.740 -0.060 0.000 2.490 129 C HN 0.531 nan 8.230 nan 0.000 0.557 130 D N 1.058 121.550 120.400 0.152 0.000 2.354 130 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 130 D C 1.122 177.538 176.300 0.194 0.000 1.250 130 D CA 0.261 54.341 54.000 0.133 0.000 0.911 130 D CB 0.471 41.324 40.800 0.088 0.000 1.163 130 D HN 0.606 nan 8.370 nan 0.000 0.456 131 T N -0.690 113.919 114.554 0.092 0.000 3.081 131 T HA -0.020 4.330 4.350 -0.000 0.000 0.255 131 T C 0.234 174.977 174.700 0.070 0.000 1.113 131 T CA -0.146 61.987 62.100 0.056 0.000 1.082 131 T CB -0.168 68.700 68.868 -0.000 0.000 0.939 131 T HN 0.449 nan 8.240 nan 0.000 0.506 132 D N 0.605 121.034 120.400 0.050 0.000 2.372 132 D HA 0.082 4.722 4.640 -0.000 0.000 0.243 132 D C 1.304 177.589 176.300 -0.024 0.000 1.297 132 D CA -0.197 53.798 54.000 -0.008 0.000 0.958 132 D CB 0.596 41.390 40.800 -0.011 0.000 1.114 132 D HN 0.088 nan 8.370 nan 0.000 0.496 133 K N -0.304 119.996 120.400 -0.167 0.000 2.032 133 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 133 K C -0.708 175.907 176.600 0.024 0.000 1.048 133 K CA 1.470 57.585 56.287 -0.287 0.000 0.927 133 K CB -0.997 31.127 32.500 -0.626 0.000 0.712 133 K HN 0.487 nan 8.250 nan 0.000 0.441 134 P HA -0.128 nan 4.420 nan 0.000 0.220 134 P C 1.349 178.725 177.300 0.125 0.000 1.148 134 P CA 1.610 64.766 63.100 0.094 0.000 0.803 134 P CB -0.106 31.633 31.700 0.064 0.000 0.782 135 G N 0.358 109.233 108.800 0.126 0.000 2.422 135 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 135 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 135 G C 1.643 176.666 174.900 0.205 0.000 1.140 135 G CA 0.355 45.553 45.100 0.162 0.000 0.775 135 G HN 0.167 nan 8.290 nan 0.000 0.545 136 E N 0.357 120.709 120.200 0.253 0.000 2.106 136 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 136 E C 2.861 179.623 176.600 0.271 0.000 0.984 136 E CA 0.473 57.057 56.400 0.306 0.000 0.806 136 E CB -0.326 29.609 29.700 0.392 0.000 0.750 136 E HN 0.294 nan 8.360 nan 0.000 0.458 137 V N 1.556 121.626 119.914 0.259 0.000 2.358 137 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 137 V C 2.547 178.769 176.094 0.213 0.000 1.047 137 V CA 1.821 64.258 62.300 0.229 0.000 1.035 137 V CB -0.409 31.537 31.823 0.205 0.000 0.658 137 V HN 0.218 nan 8.190 nan 0.000 0.452 138 K N -0.214 120.297 120.400 0.185 0.000 2.063 138 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 138 K C 2.223 178.939 176.600 0.194 0.000 1.048 138 K CA 1.629 58.020 56.287 0.174 0.000 0.928 138 K CB -0.212 32.365 32.500 0.128 0.000 0.713 138 K HN 0.371 nan 8.250 nan 0.000 0.442 139 L N 0.942 122.253 121.223 0.146 0.000 2.056 139 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 139 L C 1.977 179.068 176.870 0.367 0.000 1.078 139 L CA 1.634 56.553 54.840 0.131 0.000 0.749 139 L CB -0.258 41.777 42.059 -0.041 0.000 0.901 139 L HN 0.349 nan 8.230 nan 0.000 0.433 140 E N -0.179 120.247 120.200 0.378 0.000 2.077 140 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 140 E C 2.168 178.992 176.600 0.374 0.000 0.989 140 E CA 1.211 57.866 56.400 0.426 0.000 0.800 140 E CB -0.141 29.777 29.700 0.363 0.000 0.746 140 E HN 0.570 nan 8.360 nan 0.000 0.452 141 A N 0.839 123.859 122.820 0.332 0.000 1.933 141 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 141 A C 1.972 179.792 177.584 0.392 0.000 1.175 141 A CA 1.019 53.268 52.037 0.354 0.000 0.628 141 A CB -0.731 18.466 19.000 0.328 0.000 0.814 141 A HN 0.336 nan 8.150 nan 0.000 0.444 142 F N -0.807 119.251 119.950 0.180 0.000 2.126 142 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 142 F C 2.131 177.963 175.800 0.053 0.000 1.096 142 F CA 1.940 59.979 58.000 0.066 0.000 1.255 142 F CB -0.340 38.637 39.000 -0.039 0.000 0.997 142 F HN 0.333 nan 8.300 nan 0.000 0.479 143 Y N 0.074 120.494 120.300 0.200 0.000 2.145 143 Y HA -0.280 4.269 4.550 -0.000 0.000 0.286 143 Y C 3.001 178.832 175.900 -0.115 0.000 1.145 143 Y CA 2.084 60.094 58.100 -0.151 0.000 1.148 143 Y CB -1.035 36.788 38.460 -1.061 0.000 0.981 143 Y HN 0.200 nan 8.280 nan 0.000 0.507 144 T N -1.526 113.167 114.554 0.232 0.000 2.881 144 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 144 T C 1.972 176.879 174.700 0.346 0.000 1.068 144 T CA 1.111 63.405 62.100 0.324 0.000 1.131 144 T CB -0.470 68.606 68.868 0.347 0.000 0.871 144 T HN 0.308 nan 8.240 nan 0.000 0.479 145 A N 1.223 124.203 122.820 0.267 0.000 1.930 145 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 145 A C 2.479 179.989 177.584 -0.123 0.000 1.175 145 A CA 1.303 53.304 52.037 -0.060 0.000 0.627 145 A CB -0.492 18.216 19.000 -0.486 0.000 0.815 145 A HN 0.670 nan 8.150 nan 0.000 0.443 146 Q N -1.030 118.708 119.800 -0.104 0.000 2.354 146 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 146 Q C 0.475 176.530 176.000 0.093 0.000 0.933 146 Q CA 0.312 56.096 55.803 -0.032 0.000 0.901 146 Q CB 0.144 28.884 28.738 0.004 0.000 1.007 146 Q HN 0.423 nan 8.270 nan 0.000 0.495 147 L N 1.126 122.431 121.223 0.137 0.000 2.791 147 L HA 0.290 4.630 4.340 -0.000 0.000 0.239 147 L C 0.594 177.539 176.870 0.126 0.000 1.203 147 L CA -0.132 54.795 54.840 0.146 0.000 1.002 147 L CB -0.647 41.540 42.059 0.213 0.000 1.295 147 L HN 0.152 nan 8.230 nan 0.000 0.504 148 I N 3.529 124.166 120.570 0.112 0.000 2.845 148 I HA -0.051 4.119 4.170 -0.000 0.000 0.296 148 I C -1.109 175.048 176.117 0.067 0.000 1.216 148 I CA -0.343 61.017 61.300 0.101 0.000 1.438 148 I CB 0.705 38.763 38.000 0.095 0.000 1.342 148 I HN 0.075 nan 8.210 nan 0.000 0.577 149 P HA 0.137 nan 4.420 nan 0.000 0.221 149 P C -0.519 176.811 177.300 0.050 0.000 1.854 149 P CA -0.326 62.807 63.100 0.054 0.000 0.985 149 P CB -0.229 31.490 31.700 0.032 0.000 1.711 150 D N 0.573 121.022 120.400 0.083 0.000 2.378 150 D HA 0.015 4.654 4.640 -0.000 0.000 0.238 150 D C 1.158 177.503 176.300 0.075 0.000 1.180 150 D CA 0.070 54.122 54.000 0.087 0.000 0.895 150 D CB 1.058 41.974 40.800 0.194 0.000 1.192 150 D HN -0.030 nan 8.370 nan 0.000 0.438 151 R N 1.309 121.823 120.500 0.023 0.000 2.342 151 R HA 0.139 4.479 4.340 -0.000 0.000 0.204 151 R C 1.691 177.975 176.300 -0.027 0.000 0.882 151 R CA -0.262 55.839 56.100 0.000 0.000 1.041 151 R CB -0.195 30.085 30.300 -0.034 0.000 1.188 151 R HN 0.385 nan 8.270 nan 0.000 0.598 152 L N 0.613 121.774 121.223 -0.103 0.000 1.989 152 L HA -0.099 4.240 4.340 -0.000 0.000 0.211 152 L C 1.554 178.270 176.870 -0.257 0.000 1.071 152 L CA 1.934 56.624 54.840 -0.248 0.000 0.749 152 L CB -0.388 41.385 42.059 -0.475 0.000 0.890 152 L HN 0.006 nan 8.230 nan 0.000 0.431 153 F N -0.968 118.979 119.950 -0.005 0.000 2.216 153 F HA -0.181 4.345 4.527 -0.000 0.000 0.300 153 F C 2.406 178.234 175.800 0.048 0.000 1.085 153 F CA 1.215 59.230 58.000 0.024 0.000 1.326 153 F CB -0.661 38.387 39.000 0.079 0.000 1.027 153 F HN 0.070 nan 8.300 nan 0.000 0.497 154 L N -0.478 120.857 121.223 0.186 0.000 2.046 154 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 154 L C 2.591 179.503 176.870 0.070 0.000 1.077 154 L CA 1.381 56.282 54.840 0.102 0.000 0.747 154 L CB -0.584 41.507 42.059 0.053 0.000 0.896 154 L HN 0.177 nan 8.230 nan 0.000 0.432 155 A N -0.625 122.225 122.820 0.050 0.000 1.933 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 155 A C 2.008 179.676 177.584 0.139 0.000 1.175 155 A CA 1.168 53.260 52.037 0.090 0.000 0.628 155 A CB -0.494 18.547 19.000 0.069 0.000 0.814 155 A HN 0.352 nan 8.150 nan 0.000 0.444 156 L N -0.340 120.913 121.223 0.050 0.000 2.083 156 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 156 L C 2.444 179.340 176.870 0.044 0.000 1.083 156 L CA 1.367 56.210 54.840 0.004 0.000 0.752 156 L CB -0.874 41.176 42.059 -0.016 0.000 0.899 156 L HN 0.380 nan 8.230 nan 0.000 0.433 157 L N -1.406 119.875 121.223 0.096 0.000 2.056 157 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 157 L C 2.631 179.551 176.870 0.082 0.000 1.078 157 L CA 1.096 55.990 54.840 0.090 0.000 0.749 157 L CB -0.773 41.337 42.059 0.086 0.000 0.901 157 L HN 0.259 nan 8.230 nan 0.000 0.433 158 A N 1.502 124.391 122.820 0.115 0.000 1.883 158 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 158 A C 2.256 179.984 177.584 0.240 0.000 1.186 158 A CA 2.284 54.422 52.037 0.170 0.000 0.624 158 A CB -0.442 18.662 19.000 0.174 0.000 0.822 158 A HN 0.507 nan 8.150 nan 0.000 0.444 159 K N -0.207 120.312 120.400 0.198 0.000 2.148 159 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 159 K C 1.360 177.888 176.600 -0.119 0.000 1.050 159 K CA 1.761 57.967 56.287 -0.135 0.000 0.942 159 K CB -0.358 31.818 32.500 -0.540 0.000 0.724 159 K HN 0.342 nan 8.250 nan 0.000 0.446 160 N N 0.702 119.353 118.700 -0.082 0.000 2.270 160 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 160 N C 1.635 177.179 175.510 0.057 0.000 1.016 160 N CA 1.032 54.049 53.050 -0.054 0.000 0.870 160 N CB -0.077 38.396 38.487 -0.024 0.000 0.979 160 N HN 0.223 nan 8.380 nan 0.000 0.431 161 L N 0.130 121.389 121.223 0.060 0.000 2.109 161 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 161 L C 2.168 179.066 176.870 0.046 0.000 1.086 161 L CA 0.530 55.407 54.840 0.061 0.000 0.760 161 L CB -0.307 41.783 42.059 0.052 0.000 0.910 161 L HN 0.123 nan 8.230 nan 0.000 0.437 162 L N 0.079 121.333 121.223 0.051 0.000 2.093 162 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 162 L C 2.450 179.304 176.870 -0.027 0.000 1.085 162 L CA 1.769 56.624 54.840 0.026 0.000 0.755 162 L CB -0.459 41.653 42.059 0.087 0.000 0.904 162 L HN 0.067 nan 8.230 nan 0.000 0.435 163 K N -1.261 119.150 120.400 0.018 0.000 2.057 163 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 163 K C 1.892 178.561 176.600 0.116 0.000 1.049 163 K CA 1.869 58.227 56.287 0.118 0.000 0.931 163 K CB -0.398 32.219 32.500 0.195 0.000 0.714 163 K HN 0.367 nan 8.250 nan 0.000 0.440 164 T N 1.517 116.137 114.554 0.110 0.000 2.708 164 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 164 T C 1.134 175.849 174.700 0.024 0.000 1.037 164 T CA 1.119 63.277 62.100 0.096 0.000 1.146 164 T CB -0.228 68.697 68.868 0.095 0.000 0.865 164 T HN 0.344 nan 8.240 nan 0.000 0.435 168 E N 0.805 121.097 120.200 0.152 0.000 4.090 168 E HA 0.330 4.680 4.350 -0.000 0.000 0.235 168 E C 0.316 176.954 176.600 0.063 0.000 1.187 168 E CA 0.004 56.464 56.400 0.100 0.000 1.308 168 E CB 0.830 30.591 29.700 0.103 0.000 1.222 168 E HN 0.095 nan 8.360 nan 0.000 0.414 169 V N 1.693 121.631 119.914 0.040 0.000 2.688 169 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 169 V C 1.280 177.391 176.094 0.028 0.000 1.084 169 V CA 2.276 64.592 62.300 0.026 0.000 1.103 169 V CB -0.042 31.788 31.823 0.011 0.000 0.688 169 V HN 0.454 nan 8.190 nan 0.000 0.480 170 E N 0.257 120.474 120.200 0.029 0.000 2.209 170 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 170 E C 1.824 178.439 176.600 0.026 0.000 0.993 170 E CA 1.243 57.657 56.400 0.024 0.000 0.819 170 E CB -0.356 29.357 29.700 0.022 0.000 0.745 170 E HN 0.602 nan 8.360 nan 0.000 0.477 171 L N 0.012 121.254 121.223 0.032 0.000 2.599 171 L HA -0.009 4.331 4.340 -0.000 0.000 0.230 171 L C 2.096 178.990 176.870 0.041 0.000 1.141 171 L CA -0.189 54.671 54.840 0.033 0.000 0.877 171 L CB -0.258 41.822 42.059 0.035 0.000 1.009 171 L HN 0.333 nan 8.230 nan 0.000 0.447 172 C N 1.116 120.439 119.300 0.038 0.000 2.349 172 C HA -0.294 4.166 4.460 -0.000 0.000 0.274 172 C C 2.843 177.856 174.990 0.038 0.000 1.178 172 C CA 2.142 61.183 59.018 0.038 0.000 1.769 172 C CB -0.316 27.441 27.740 0.028 0.000 2.047 172 C HN 0.700 nan 8.230 nan 0.000 0.448 173 E N 0.194 120.413 120.200 0.033 0.000 2.049 173 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 173 E C 2.173 178.796 176.600 0.040 0.000 1.007 173 E CA 2.243 58.663 56.400 0.033 0.000 0.809 173 E CB -0.516 29.201 29.700 0.028 0.000 0.749 173 E HN 0.819 nan 8.360 nan 0.000 0.450 174 Q N -0.586 119.239 119.800 0.040 0.000 2.119 174 Q HA -0.082 4.257 4.340 -0.000 0.000 0.201 174 Q C 2.153 178.189 176.000 0.060 0.000 0.972 174 Q CA 1.131 56.962 55.803 0.046 0.000 0.847 174 Q CB -0.030 28.731 28.738 0.038 0.000 0.903 174 Q HN 0.376 nan 8.270 nan 0.000 0.433 175 I N 0.299 120.908 120.570 0.065 0.000 2.202 175 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 175 I C 2.038 178.204 176.117 0.081 0.000 1.091 175 I CA 1.096 62.447 61.300 0.085 0.000 1.368 175 I CB -0.740 37.316 38.000 0.093 0.000 1.058 175 I HN 0.261 nan 8.210 nan 0.000 0.410 176 L N 0.634 121.896 121.223 0.064 0.000 2.093 176 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 176 L C 2.164 179.073 176.870 0.066 0.000 1.085 176 L CA 1.645 56.520 54.840 0.058 0.000 0.755 176 L CB -1.222 40.862 42.059 0.042 0.000 0.904 176 L HN 0.187 nan 8.230 nan 0.000 0.435 177 D N -0.639 119.800 120.400 0.064 0.000 2.117 177 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 177 D C 2.153 178.504 176.300 0.086 0.000 0.987 177 D CA 1.422 55.463 54.000 0.069 0.000 0.829 177 D CB -0.290 40.545 40.800 0.058 0.000 0.961 177 D HN 0.357 nan 8.370 nan 0.000 0.460 178 G N 0.835 109.689 108.800 0.090 0.000 2.402 178 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 178 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 178 G C 1.691 176.671 174.900 0.135 0.000 1.162 178 G CA 0.340 45.505 45.100 0.108 0.000 0.777 178 G HN 0.289 nan 8.290 nan 0.000 0.539 179 L N 0.416 121.716 121.223 0.128 0.000 2.017 179 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 179 L C 3.029 180.003 176.870 0.174 0.000 1.073 179 L CA 1.979 56.905 54.840 0.142 0.000 0.745 179 L CB -0.500 41.615 42.059 0.093 0.000 0.894 179 L HN 0.212 nan 8.230 nan 0.000 0.432 180 T N -0.461 114.178 114.554 0.142 0.000 2.684 180 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 180 T C 1.776 176.601 174.700 0.209 0.000 1.036 180 T CA 1.885 64.089 62.100 0.173 0.000 1.148 180 T CB -0.210 68.730 68.868 0.120 0.000 0.863 180 T HN 0.454 nan 8.240 nan 0.000 0.436 181 Q N 0.129 120.026 119.800 0.161 0.000 2.050 181 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 181 Q C 2.775 178.883 176.000 0.180 0.000 0.980 181 Q CA 1.457 57.346 55.803 0.144 0.000 0.840 181 Q CB -0.522 28.283 28.738 0.112 0.000 0.898 181 Q HN 0.596 nan 8.270 nan 0.000 0.424 182 G N 0.466 109.397 108.800 0.219 0.000 2.418 182 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 182 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 182 G C 0.432 175.513 174.900 0.302 0.000 1.158 182 G CA -0.108 45.162 45.100 0.284 0.000 0.771 182 G HN 0.342 nan 8.290 nan 0.000 0.545 187 K N 0.395 120.448 120.400 -0.578 0.000 2.116 187 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 187 K C 2.303 178.722 176.600 -0.302 0.000 1.052 187 K CA 0.934 56.927 56.287 -0.491 0.000 0.952 187 K CB 0.031 32.170 32.500 -0.602 0.000 0.729 187 K HN 0.187 nan 8.250 nan 0.000 0.446 188 R N 0.862 121.219 120.500 -0.238 0.000 2.153 188 R HA 0.086 4.426 4.340 -0.000 0.000 0.218 188 R C 0.312 176.547 176.300 -0.108 0.000 1.072 188 R CA 0.448 56.463 56.100 -0.141 0.000 0.990 188 R CB 0.107 30.351 30.300 -0.093 0.000 0.889 188 R HN 0.111 nan 8.270 nan 0.000 0.452 189 A N 1.409 124.159 122.820 -0.117 0.000 2.332 189 A HA 0.231 4.551 4.320 -0.000 0.000 0.258 189 A C -0.430 177.103 177.584 -0.085 0.000 1.087 189 A CA -0.300 51.702 52.037 -0.058 0.000 0.802 189 A CB 0.442 19.473 19.000 0.051 0.000 1.042 189 A HN 0.249 nan 8.150 nan 0.000 0.489 190 K N 0.610 120.980 120.400 -0.049 0.000 2.120 190 K HA 0.308 4.628 4.320 -0.000 0.000 0.245 190 K C -2.532 174.043 176.600 -0.042 0.000 1.024 190 K CA -1.412 54.846 56.287 -0.048 0.000 0.906 190 K CB -0.071 32.405 32.500 -0.040 0.000 1.051 190 K HN 0.377 nan 8.250 nan 0.000 0.491 191 P HA -0.014 nan 4.420 nan 0.000 0.267 191 P C -0.152 177.170 177.300 0.037 0.000 1.209 191 P CA 0.152 63.281 63.100 0.048 0.000 0.763 191 P CB 0.387 32.152 31.700 0.109 0.000 0.816 192 L N 3.425 124.652 121.223 0.006 0.000 2.567 192 L HA 0.204 4.544 4.340 -0.000 0.000 0.225 192 L C 0.785 177.834 176.870 0.297 0.000 1.119 192 L CA 0.211 54.994 54.840 -0.095 0.000 0.871 192 L CB -0.804 40.747 42.059 -0.846 0.000 1.036 192 L HN 0.311 nan 8.230 nan 0.000 0.459 193 F N 0.529 120.704 119.950 0.375 0.000 2.484 193 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 193 F C 1.450 177.379 175.800 0.215 0.000 1.101 193 F CA 0.372 58.669 58.000 0.495 0.000 1.251 193 F CB 0.634 39.865 39.000 0.385 0.000 1.132 193 F HN 0.169 nan 8.300 nan 0.000 0.570 194 G N 4.865 113.093 108.800 -0.953 0.000 2.159 194 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 194 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 194 G C -0.217 174.441 174.900 -0.404 0.000 0.977 194 G CA 0.039 44.608 45.100 -0.885 0.000 0.652 194 G HN 0.607 nan 8.290 nan 0.000 0.531 195 I N 1.484 121.861 120.570 -0.322 0.000 2.441 195 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 195 I C 0.758 176.451 176.117 -0.706 0.000 1.049 195 I CA -0.416 60.482 61.300 -0.670 0.000 1.381 195 I CB 1.132 38.340 38.000 -1.321 0.000 1.409 195 I HN 0.177 nan 8.210 nan 0.000 0.523 196 E N 5.985 125.864 120.200 -0.536 0.000 1.856 196 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 196 E C -0.073 176.254 176.600 -0.455 0.000 1.137 196 E CA 0.095 56.288 56.400 -0.345 0.000 1.007 196 E CB 0.101 29.668 29.700 -0.221 0.000 1.117 196 E HN 0.596 nan 8.360 nan 0.000 0.438 197 W N 1.634 122.760 121.300 -0.291 0.000 2.350 197 W HA -0.202 4.458 4.660 -0.000 0.000 0.289 197 W C 1.951 177.867 176.519 -1.005 0.000 1.215 197 W CA 0.886 57.881 57.345 -0.583 0.000 1.236 197 W CB -0.389 28.715 29.460 -0.592 0.000 1.130 197 W HN 0.473 nan 8.180 nan 0.000 0.541 198 N N 1.251 119.656 118.700 -0.491 0.000 2.635 198 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 198 N C 0.649 175.912 175.510 -0.410 0.000 1.155 198 N CA 1.015 53.763 53.050 -0.503 0.000 0.927 198 N CB -0.613 37.915 38.487 0.069 0.000 0.976 198 N HN 0.166 nan 8.380 nan 0.000 0.448 199 K N -0.145 120.022 120.400 -0.388 0.000 2.564 199 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 199 K C 0.115 176.593 176.600 -0.204 0.000 1.053 199 K CA -0.027 56.136 56.287 -0.207 0.000 1.072 199 K CB 0.614 33.026 32.500 -0.147 0.000 0.822 199 K HN 0.181 nan 8.250 nan 0.000 0.497 200 L N -1.334 119.699 121.223 -0.318 0.000 3.259 200 L HA 0.226 4.566 4.340 -0.000 0.000 0.292 200 L C 0.966 177.835 176.870 -0.001 0.000 1.219 200 L CA -0.295 54.455 54.840 -0.149 0.000 1.035 200 L CB 0.169 42.136 42.059 -0.153 0.000 1.424 200 L HN 0.257 nan 8.230 nan 0.000 0.603 201 W N 1.528 122.877 121.300 0.082 0.000 2.308 201 W HA -0.206 4.454 4.660 -0.000 0.000 0.301 201 W C 1.846 178.410 176.519 0.076 0.000 1.220 201 W CA 0.942 58.336 57.345 0.080 0.000 1.240 201 W CB 0.060 29.562 29.460 0.069 0.000 1.142 201 W HN 0.201 nan 8.180 nan 0.000 0.521 202 E N -0.790 119.581 120.200 0.285 0.000 2.479 202 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 202 E C 0.252 176.951 176.600 0.166 0.000 1.049 202 E CA 0.272 56.786 56.400 0.189 0.000 0.870 202 E CB 0.032 29.821 29.700 0.147 0.000 0.944 202 E HN -0.023 nan 8.360 nan 0.000 0.492 203 T N 3.437 118.084 114.554 0.156 0.000 2.851 203 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 203 T C -2.424 172.382 174.700 0.177 0.000 0.977 203 T CA -1.407 60.774 62.100 0.135 0.000 1.126 203 T CB 0.967 69.885 68.868 0.084 0.000 0.916 203 T HN -0.113 nan 8.240 nan 0.000 0.529 204 P HA 0.050 nan 4.420 nan 0.000 0.263 204 P C 0.892 178.295 177.300 0.171 0.000 1.195 204 P CA -0.363 62.895 63.100 0.263 0.000 0.762 204 P CB 0.449 32.279 31.700 0.216 0.000 0.799 205 L N 5.430 126.759 121.223 0.176 0.000 1.997 205 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 205 L C 1.864 178.786 176.870 0.086 0.000 1.074 205 L CA 2.061 56.978 54.840 0.128 0.000 0.763 205 L CB -1.143 40.993 42.059 0.128 0.000 0.890 205 L HN 0.419 nan 8.230 nan 0.000 0.434 206 E N -0.736 119.512 120.200 0.080 0.000 2.130 206 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 206 E C 2.046 178.666 176.600 0.033 0.000 0.998 206 E CA 1.623 58.051 56.400 0.046 0.000 0.806 206 E CB -0.158 29.563 29.700 0.035 0.000 0.738 206 E HN 0.672 nan 8.360 nan 0.000 0.459 207 E N 0.568 120.793 120.200 0.041 0.000 2.107 207 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 207 E C 2.215 178.829 176.600 0.024 0.000 0.982 207 E CA 0.277 56.693 56.400 0.026 0.000 0.809 207 E CB 0.022 29.739 29.700 0.028 0.000 0.756 207 E HN 0.224 nan 8.360 nan 0.000 0.459 208 L N 0.983 122.232 121.223 0.042 0.000 2.056 208 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 208 L C 2.337 179.222 176.870 0.025 0.000 1.078 208 L CA 1.360 56.224 54.840 0.039 0.000 0.749 208 L CB -0.085 42.024 42.059 0.082 0.000 0.901 208 L HN 0.203 nan 8.230 nan 0.000 0.433 209 Q N -1.153 118.661 119.800 0.023 0.000 2.050 209 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 209 Q C 1.994 177.993 176.000 -0.000 0.000 0.980 209 Q CA 2.168 57.974 55.803 0.005 0.000 0.840 209 Q CB -0.232 28.506 28.738 0.001 0.000 0.898 209 Q HN 0.456 nan 8.270 nan 0.000 0.424 210 T N 0.814 115.368 114.554 0.002 0.000 2.720 210 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 210 T C 2.076 176.770 174.700 -0.010 0.000 1.037 210 T CA 1.601 63.699 62.100 -0.004 0.000 1.144 210 T CB -0.284 68.582 68.868 -0.004 0.000 0.864 210 T HN 0.452 nan 8.240 nan 0.000 0.444 211 S N 0.725 116.418 115.700 -0.012 0.000 2.481 211 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 211 S C 1.578 176.161 174.600 -0.029 0.000 0.996 211 S CA 0.383 58.569 58.200 -0.022 0.000 0.942 211 S CB -0.280 62.904 63.200 -0.027 0.000 0.768 211 S HN 0.197 nan 8.310 nan 0.000 0.520 212 L N 1.837 123.047 121.223 -0.023 0.000 2.607 212 L HA 0.394 4.734 4.340 -0.000 0.000 0.228 212 L C 0.344 177.204 176.870 -0.016 0.000 1.123 212 L CA 0.002 54.826 54.840 -0.025 0.000 0.890 212 L CB -1.682 40.367 42.059 -0.018 0.000 1.103 212 L HN 0.369 nan 8.230 nan 0.000 0.468 213 N N -0.076 118.616 118.700 -0.014 0.000 2.758 213 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 213 N C -0.172 175.338 175.510 0.001 0.000 1.076 213 N CA 0.077 53.120 53.050 -0.013 0.000 0.696 213 N CB -0.999 37.474 38.487 -0.024 0.000 0.979 213 N HN 0.227 nan 8.380 nan 0.000 0.550 214 I N 1.431 122.006 120.570 0.007 0.000 2.306 214 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 214 I C 0.137 176.260 176.117 0.010 0.000 1.036 214 I CA -0.650 60.663 61.300 0.021 0.000 1.221 214 I CB 1.297 39.294 38.000 -0.004 0.000 1.385 214 I HN -0.165 nan 8.210 nan 0.000 0.472 215 V N 8.370 128.294 119.914 0.017 0.000 2.294 215 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 215 V C -1.143 174.962 176.094 0.017 0.000 1.027 215 V CA -1.121 61.186 62.300 0.012 0.000 0.823 215 V CB 0.332 32.160 31.823 0.009 0.000 1.030 215 V HN 0.689 nan 8.190 nan 0.000 0.457 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.107 63.100 0.012 0.000 0.800 216 P CB 0.000 31.702 31.700 0.003 0.000 0.726