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 2b2a_1_B DATA FIRST_RESID 14 DATA SEQUENCE LTRKEDLLTV LKQISALKYV SNLYEFLLAT EKIVQTSELD TQFQEFLTTT DATA SEQUENCE IIASEQNLVE NYKQXXXXXX XXXMTIKQVI DDSIILLGXK QNYVQQIGTT DATA SEQUENCE TIGFYVEYXX XXXXRQTLYS SNFRNLLNIF GEEDFKYFLI DFLVFTKVEQ DATA SEQUENCE NGYLQVAGVC LNQYXXXXXX XXKWYKNN 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.919 176.870 0.081 0.000 1.165 14 L CA 0.000 54.889 54.840 0.082 0.000 0.813 14 L CB 0.000 42.096 42.059 0.062 0.000 0.961 15 T N 2.000 116.622 114.554 0.113 0.000 2.908 15 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 15 T C -0.121 174.642 174.700 0.105 0.000 1.034 15 T CA -0.849 61.295 62.100 0.075 0.000 1.010 15 T CB 2.049 70.932 68.868 0.025 0.000 1.068 15 T HN 0.367 nan 8.240 nan 0.000 0.481 16 R N 1.263 121.791 120.500 0.046 0.000 2.539 16 R HA 0.241 4.581 4.340 -0.000 0.000 0.275 16 R C 1.643 177.929 176.300 -0.023 0.000 1.077 16 R CA -0.508 55.622 56.100 0.051 0.000 1.097 16 R CB 0.755 31.064 30.300 0.015 0.000 1.018 16 R HN 0.667 nan 8.270 nan 0.000 0.483 17 K N 2.358 122.749 120.400 -0.016 0.000 2.020 17 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 17 K C 1.703 178.174 176.600 -0.216 0.000 1.050 17 K CA 2.072 58.220 56.287 -0.233 0.000 0.929 17 K CB 0.103 32.529 32.500 -0.123 0.000 0.714 17 K HN 0.645 nan 8.250 nan 0.000 0.443 18 E N 0.636 120.765 120.200 -0.119 0.000 2.204 18 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 18 E C 1.096 177.625 176.600 -0.118 0.000 0.990 18 E CA 1.423 57.758 56.400 -0.109 0.000 0.821 18 E CB -0.274 29.386 29.700 -0.067 0.000 0.750 18 E HN 0.420 nan 8.360 nan 0.000 0.477 19 D N 0.972 121.305 120.400 -0.112 0.000 2.123 19 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 19 D C 2.168 178.371 176.300 -0.163 0.000 0.976 19 D CA 0.645 54.581 54.000 -0.108 0.000 0.831 19 D CB -0.247 40.508 40.800 -0.075 0.000 0.974 19 D HN 0.181 nan 8.370 nan 0.000 0.469 20 L N 1.086 122.168 121.223 -0.235 0.000 1.989 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 20 L C 2.248 178.915 176.870 -0.338 0.000 1.071 20 L CA 1.462 56.084 54.840 -0.363 0.000 0.749 20 L CB -0.708 41.023 42.059 -0.546 0.000 0.890 20 L HN -0.028 nan 8.230 nan 0.000 0.431 21 L N -0.725 120.319 121.223 -0.298 0.000 2.042 21 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 21 L C 2.582 179.350 176.870 -0.170 0.000 1.076 21 L CA 1.944 56.644 54.840 -0.233 0.000 0.749 21 L CB -1.245 40.694 42.059 -0.199 0.000 0.893 21 L HN 0.561 nan 8.230 nan 0.000 0.432 22 T N -3.333 111.136 114.554 -0.142 0.000 2.777 22 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 22 T C 1.813 176.452 174.700 -0.103 0.000 1.040 22 T CA 1.190 63.227 62.100 -0.105 0.000 1.141 22 T CB -0.758 68.060 68.868 -0.082 0.000 0.868 22 T HN 0.085 nan 8.240 nan 0.000 0.444 23 V N 1.737 121.578 119.914 -0.121 0.000 2.343 23 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 23 V C 2.791 178.816 176.094 -0.115 0.000 1.051 23 V CA 1.520 63.756 62.300 -0.107 0.000 1.036 23 V CB -0.780 30.972 31.823 -0.119 0.000 0.654 23 V HN 0.450 nan 8.190 nan 0.000 0.451 24 L N 0.365 121.492 121.223 -0.161 0.000 2.093 24 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 24 L C 2.629 179.428 176.870 -0.117 0.000 1.085 24 L CA 2.024 56.771 54.840 -0.155 0.000 0.755 24 L CB -0.620 41.319 42.059 -0.200 0.000 0.904 24 L HN 0.475 nan 8.230 nan 0.000 0.435 25 K N -0.298 120.037 120.400 -0.107 0.000 2.288 25 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 25 K C 1.834 178.396 176.600 -0.062 0.000 1.048 25 K CA 1.052 57.290 56.287 -0.083 0.000 0.956 25 K CB -0.158 32.296 32.500 -0.078 0.000 0.746 25 K HN 0.333 nan 8.250 nan 0.000 0.461 26 Q N 0.690 120.454 119.800 -0.060 0.000 2.245 26 Q HA 0.130 4.469 4.340 -0.000 0.000 0.201 26 Q C 0.191 176.173 176.000 -0.030 0.000 0.955 26 Q CA 0.432 56.211 55.803 -0.041 0.000 0.870 26 Q CB 0.123 28.839 28.738 -0.038 0.000 0.945 26 Q HN 0.362 nan 8.270 nan 0.000 0.461 27 I N 1.922 122.468 120.570 -0.039 0.000 2.329 27 I HA -0.044 4.126 4.170 -0.000 0.000 0.295 27 I C 1.295 177.397 176.117 -0.025 0.000 1.109 27 I CA -0.224 61.063 61.300 -0.023 0.000 1.297 27 I CB 0.875 38.847 38.000 -0.047 0.000 1.433 27 I HN 0.156 nan 8.210 nan 0.000 0.509 28 S N 4.480 120.179 115.700 -0.001 0.000 2.442 28 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 28 S C 1.964 176.571 174.600 0.011 0.000 1.007 28 S CA 0.793 58.994 58.200 0.002 0.000 0.965 28 S CB -0.063 63.143 63.200 0.009 0.000 0.773 28 S HN 0.723 nan 8.310 nan 0.000 0.504 29 A N 1.156 123.998 122.820 0.036 0.000 2.066 29 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 29 A C 1.224 178.803 177.584 -0.008 0.000 1.157 29 A CA 0.456 52.533 52.037 0.066 0.000 0.670 29 A CB -0.439 18.686 19.000 0.209 0.000 0.804 29 A HN 0.580 nan 8.150 nan 0.000 0.453 30 L N 0.488 121.654 121.223 -0.095 0.000 2.353 30 L HA 0.201 4.541 4.340 -0.000 0.000 0.269 30 L C 0.729 177.566 176.870 -0.054 0.000 1.085 30 L CA -0.330 54.423 54.840 -0.146 0.000 0.938 30 L CB 0.767 42.667 42.059 -0.265 0.000 1.312 30 L HN 0.271 nan 8.230 nan 0.000 0.429 31 K N 1.370 121.769 120.400 -0.001 0.000 2.288 31 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 31 K C -0.050 176.608 176.600 0.095 0.000 1.048 31 K CA 0.926 57.237 56.287 0.039 0.000 0.956 31 K CB 0.240 32.774 32.500 0.056 0.000 0.746 31 K HN 0.285 nan 8.250 nan 0.000 0.461 32 Y N 0.795 121.080 120.300 -0.026 0.000 2.328 32 Y HA 0.313 4.863 4.550 -0.000 0.000 0.336 32 Y C -1.216 174.697 175.900 0.022 0.000 0.960 32 Y CA -0.993 57.117 58.100 0.018 0.000 1.134 32 Y CB 1.230 39.722 38.460 0.053 0.000 1.166 32 Y HN -0.370 nan 8.280 nan 0.000 0.464 33 V N 5.190 124.827 119.914 -0.461 0.000 2.668 33 V HA 0.671 4.790 4.120 -0.000 0.000 0.304 33 V C -0.786 175.029 176.094 -0.465 0.000 1.071 33 V CA -0.568 61.541 62.300 -0.319 0.000 0.894 33 V CB 1.537 33.254 31.823 -0.177 0.000 1.008 33 V HN 0.755 nan 8.190 nan 0.000 0.425 34 S N 3.302 118.823 115.700 -0.298 0.000 2.615 34 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 34 S C -1.336 173.242 174.600 -0.038 0.000 1.161 34 S CA -0.663 57.425 58.200 -0.188 0.000 0.817 34 S CB 1.919 65.005 63.200 -0.188 0.000 1.131 34 S HN 1.073 nan 8.310 nan 0.000 0.467 35 N N 1.347 120.049 118.700 0.004 0.000 2.463 35 N HA 0.305 5.045 4.740 -0.000 0.000 0.270 35 N C 0.830 176.378 175.510 0.064 0.000 1.205 35 N CA -0.767 52.298 53.050 0.025 0.000 0.974 35 N CB 0.178 38.679 38.487 0.024 0.000 1.197 35 N HN 0.443 nan 8.380 nan 0.000 0.504 36 L N 0.389 121.625 121.223 0.023 0.000 2.083 36 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 36 L C 1.885 178.796 176.870 0.069 0.000 1.083 36 L CA 1.594 56.456 54.840 0.037 0.000 0.752 36 L CB -1.275 40.731 42.059 -0.088 0.000 0.899 36 L HN 0.733 nan 8.230 nan 0.000 0.433 37 Y N 0.653 120.902 120.300 -0.086 0.000 2.081 37 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 37 Y C 2.450 178.333 175.900 -0.029 0.000 1.163 37 Y CA 2.294 60.343 58.100 -0.086 0.000 1.135 37 Y CB -0.150 38.252 38.460 -0.097 0.000 0.970 37 Y HN 0.299 nan 8.280 nan 0.000 0.498 38 E N -0.599 119.618 120.200 0.028 0.000 2.153 38 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 38 E C 2.115 178.715 176.600 -0.000 0.000 0.988 38 E CA 1.223 57.606 56.400 -0.029 0.000 0.811 38 E CB -0.806 28.943 29.700 0.081 0.000 0.746 38 E HN 0.581 nan 8.360 nan 0.000 0.466 39 F N 1.483 121.403 119.950 -0.049 0.000 2.113 39 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 39 F C 2.124 177.836 175.800 -0.147 0.000 1.103 39 F CA 1.048 59.037 58.000 -0.018 0.000 1.248 39 F CB -0.283 38.718 39.000 0.000 0.000 0.999 39 F HN -0.099 nan 8.300 nan 0.000 0.475 40 L N -0.548 120.517 121.223 -0.263 0.000 2.131 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 40 L C 2.331 178.947 176.870 -0.423 0.000 1.092 40 L CA 0.510 55.087 54.840 -0.439 0.000 0.759 40 L CB -0.697 41.159 42.059 -0.338 0.000 0.903 40 L HN 0.254 nan 8.230 nan 0.000 0.435 41 L N -0.018 120.961 121.223 -0.406 0.000 2.023 41 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 41 L C 2.735 179.451 176.870 -0.257 0.000 1.073 41 L CA 2.014 56.644 54.840 -0.350 0.000 0.745 41 L CB -0.955 40.864 42.059 -0.399 0.000 0.900 41 L HN 0.135 nan 8.230 nan 0.000 0.435 42 A N -1.272 121.408 122.820 -0.233 0.000 1.940 42 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 42 A C 2.175 179.620 177.584 -0.231 0.000 1.176 42 A CA 2.320 54.254 52.037 -0.173 0.000 0.631 42 A CB -1.189 17.758 19.000 -0.088 0.000 0.814 42 A HN 0.574 nan 8.150 nan 0.000 0.446 43 T N -3.229 111.088 114.554 -0.396 0.000 3.148 43 T HA 0.175 4.525 4.350 -0.000 0.000 0.253 43 T C 0.400 174.954 174.700 -0.244 0.000 1.134 43 T CA 0.726 62.609 62.100 -0.362 0.000 1.051 43 T CB -0.387 68.125 68.868 -0.592 0.000 0.959 43 T HN 0.624 nan 8.240 nan 0.000 0.525 44 E N 0.179 120.240 120.200 -0.232 0.000 2.637 44 E HA -0.200 4.150 4.350 -0.000 0.000 0.265 44 E C 0.726 177.224 176.600 -0.170 0.000 1.073 44 E CA 0.310 56.608 56.400 -0.170 0.000 0.778 44 E CB -0.713 28.919 29.700 -0.113 0.000 1.362 44 E HN 0.392 nan 8.360 nan 0.000 0.413 45 K N -0.255 120.002 120.400 -0.239 0.000 2.228 45 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 45 K C 1.472 177.974 176.600 -0.163 0.000 1.051 45 K CA 1.230 57.383 56.287 -0.224 0.000 0.960 45 K CB 0.058 32.334 32.500 -0.373 0.000 0.743 45 K HN 0.564 nan 8.250 nan 0.000 0.458 46 I N -2.998 117.466 120.570 -0.176 0.000 3.264 46 I HA 0.481 4.651 4.170 -0.000 0.000 0.315 46 I C -0.431 175.609 176.117 -0.128 0.000 1.154 46 I CA -1.413 59.815 61.300 -0.119 0.000 0.962 46 I CB 2.316 40.255 38.000 -0.102 0.000 1.265 46 I HN -0.262 nan 8.210 nan 0.000 0.463 47 V N -0.410 119.457 119.914 -0.078 0.000 3.141 47 V HA 0.421 4.541 4.120 -0.000 0.000 0.312 47 V C 1.014 177.094 176.094 -0.024 0.000 1.157 47 V CA -0.471 61.789 62.300 -0.067 0.000 1.041 47 V CB 1.412 33.211 31.823 -0.041 0.000 1.071 47 V HN 1.093 nan 8.190 nan 0.000 0.441 48 Q N 1.296 121.092 119.800 -0.007 0.000 2.156 48 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 48 Q C 1.632 177.671 176.000 0.065 0.000 0.995 48 Q CA 3.309 59.144 55.803 0.053 0.000 0.877 48 Q CB -0.314 28.448 28.738 0.040 0.000 0.920 48 Q HN 1.131 nan 8.270 nan 0.000 0.416 49 T N -1.907 112.669 114.554 0.036 0.000 3.129 49 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 49 T C 0.614 175.338 174.700 0.039 0.000 1.117 49 T CA 0.134 62.255 62.100 0.035 0.000 1.034 49 T CB 0.191 69.072 68.868 0.020 0.000 0.968 49 T HN 0.051 nan 8.240 nan 0.000 0.526 50 S N 3.279 119.006 115.700 0.046 0.000 2.552 50 S HA 0.072 4.542 4.470 -0.000 0.000 0.289 50 S C 0.453 175.094 174.600 0.070 0.000 1.304 50 S CA -0.479 57.751 58.200 0.050 0.000 1.063 50 S CB 0.151 63.383 63.200 0.054 0.000 0.848 50 S HN 0.745 nan 8.310 nan 0.000 0.499 51 E N 3.097 123.330 120.200 0.056 0.000 2.220 51 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 51 E C -0.946 175.708 176.600 0.090 0.000 1.099 51 E CA -0.003 56.431 56.400 0.057 0.000 0.907 51 E CB -0.010 29.710 29.700 0.033 0.000 1.022 51 E HN 0.391 nan 8.360 nan 0.000 0.428 52 L N 2.908 124.199 121.223 0.114 0.000 2.409 52 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 52 L C -0.196 176.763 176.870 0.149 0.000 0.980 52 L CA -1.405 53.545 54.840 0.184 0.000 0.826 52 L CB 1.839 44.042 42.059 0.240 0.000 1.268 52 L HN 0.563 nan 8.230 nan 0.000 0.407 53 D N 1.083 121.581 120.400 0.164 0.000 2.449 53 D HA -0.030 4.610 4.640 -0.000 0.000 0.236 53 D C 1.334 177.714 176.300 0.134 0.000 1.149 53 D CA 0.363 54.436 54.000 0.121 0.000 0.878 53 D CB 1.439 42.303 40.800 0.106 0.000 1.198 53 D HN 0.718 nan 8.370 nan 0.000 0.446 54 T N 0.555 115.158 114.554 0.082 0.000 2.788 54 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 54 T C 1.692 176.438 174.700 0.077 0.000 1.044 54 T CA 1.666 63.801 62.100 0.058 0.000 1.139 54 T CB -0.339 68.549 68.868 0.034 0.000 0.867 54 T HN 0.608 nan 8.240 nan 0.000 0.454 55 Q N -0.377 119.485 119.800 0.103 0.000 2.020 55 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 55 Q C 2.084 178.202 176.000 0.197 0.000 0.982 55 Q CA 1.396 57.272 55.803 0.121 0.000 0.838 55 Q CB -0.358 28.442 28.738 0.102 0.000 0.899 55 Q HN 0.528 nan 8.270 nan 0.000 0.423 56 F N 1.325 121.312 119.950 0.061 0.000 2.171 56 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 56 F C 2.407 178.314 175.800 0.179 0.000 1.090 56 F CA 1.595 59.663 58.000 0.113 0.000 1.293 56 F CB -0.287 38.747 39.000 0.057 0.000 1.013 56 F HN 0.184 nan 8.300 nan 0.000 0.486 57 Q N 0.630 120.466 119.800 0.060 0.000 2.119 57 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 57 Q C 2.207 178.134 176.000 -0.122 0.000 0.972 57 Q CA 1.853 57.607 55.803 -0.082 0.000 0.847 57 Q CB -0.344 28.371 28.738 -0.039 0.000 0.903 57 Q HN 0.652 nan 8.270 nan 0.000 0.433 58 E N -0.881 119.302 120.200 -0.029 0.000 2.208 58 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 58 E C 1.745 178.345 176.600 -0.001 0.000 0.988 58 E CA 0.483 56.868 56.400 -0.025 0.000 0.828 58 E CB -0.137 29.575 29.700 0.020 0.000 0.763 58 E HN 0.305 nan 8.360 nan 0.000 0.478 59 F N 0.985 120.861 119.950 -0.123 0.000 2.146 59 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 59 F C 1.654 177.352 175.800 -0.170 0.000 1.096 59 F CA 1.141 59.066 58.000 -0.126 0.000 1.275 59 F CB -0.134 38.795 39.000 -0.119 0.000 1.008 59 F HN -0.033 nan 8.300 nan 0.000 0.480 60 L N 0.168 121.141 121.223 -0.416 0.000 2.046 60 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 60 L C 2.654 179.393 176.870 -0.219 0.000 1.077 60 L CA 1.908 56.500 54.840 -0.413 0.000 0.747 60 L CB -1.401 40.519 42.059 -0.231 0.000 0.896 60 L HN 0.356 nan 8.230 nan 0.000 0.432 61 T N -4.301 110.149 114.554 -0.174 0.000 2.951 61 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 61 T C 1.753 176.413 174.700 -0.066 0.000 1.073 61 T CA 1.314 63.348 62.100 -0.110 0.000 1.134 61 T CB -0.553 68.207 68.868 -0.179 0.000 0.884 61 T HN 0.451 nan 8.240 nan 0.000 0.479 62 T N -0.763 113.744 114.554 -0.078 0.000 3.054 62 T HA 0.123 4.473 4.350 -0.000 0.000 0.259 62 T C 0.947 175.708 174.700 0.102 0.000 1.092 62 T CA 0.096 62.218 62.100 0.035 0.000 1.121 62 T CB -0.720 68.171 68.868 0.037 0.000 0.912 62 T HN 0.302 nan 8.240 nan 0.000 0.489 63 T N 3.038 117.529 114.554 -0.106 0.000 2.834 63 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 63 T C -0.055 174.674 174.700 0.049 0.000 0.966 63 T CA -0.154 61.908 62.100 -0.064 0.000 1.141 63 T CB 0.310 68.901 68.868 -0.460 0.000 0.905 63 T HN 0.300 nan 8.240 nan 0.000 0.535 64 I N 4.766 125.446 120.570 0.185 0.000 2.412 64 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 64 I C 0.160 176.414 176.117 0.229 0.000 0.987 64 I CA -1.003 60.382 61.300 0.142 0.000 1.180 64 I CB 1.373 39.398 38.000 0.041 0.000 1.340 64 I HN 0.586 nan 8.210 nan 0.000 0.455 65 I N 2.840 123.500 120.570 0.151 0.000 2.828 65 I HA 0.978 5.148 4.170 -0.000 0.000 0.302 65 I C -0.993 175.265 176.117 0.235 0.000 1.101 65 I CA -0.593 60.807 61.300 0.167 0.000 1.031 65 I CB 2.293 40.293 38.000 0.001 0.000 1.231 65 I HN 0.583 nan 8.210 nan 0.000 0.427 66 A N 3.297 126.298 122.820 0.301 0.000 2.515 66 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 66 A C -0.749 176.891 177.584 0.095 0.000 1.059 66 A CA -0.232 51.935 52.037 0.217 0.000 0.698 66 A CB 1.804 20.859 19.000 0.091 0.000 1.289 66 A HN 1.098 nan 8.150 nan 0.000 0.404 67 S N 0.314 116.007 115.700 -0.011 0.000 2.618 67 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 67 S C 0.144 174.651 174.600 -0.155 0.000 1.138 67 S CA -0.415 57.593 58.200 -0.320 0.000 0.844 67 S CB 1.330 64.005 63.200 -0.874 0.000 1.127 67 S HN 0.656 nan 8.310 nan 0.000 0.474 68 E N 0.143 120.248 120.200 -0.158 0.000 2.106 68 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 68 E C 0.293 176.876 176.600 -0.027 0.000 0.984 68 E CA 1.017 57.378 56.400 -0.065 0.000 0.806 68 E CB 0.010 29.707 29.700 -0.006 0.000 0.750 68 E HN 0.531 nan 8.360 nan 0.000 0.458 69 Q N -0.027 119.739 119.800 -0.057 0.000 2.445 69 Q HA 0.236 4.576 4.340 -0.000 0.000 0.281 69 Q C -0.810 175.158 176.000 -0.054 0.000 1.101 69 Q CA -0.724 55.066 55.803 -0.021 0.000 0.833 69 Q CB 1.464 30.191 28.738 -0.019 0.000 1.416 69 Q HN -0.081 nan 8.270 nan 0.000 0.451 70 N N 1.723 120.414 118.700 -0.016 0.000 2.401 70 N HA 0.105 4.845 4.740 -0.000 0.000 0.255 70 N C -0.604 174.868 175.510 -0.063 0.000 1.110 70 N CA 0.310 53.295 53.050 -0.109 0.000 0.949 70 N CB 0.434 38.944 38.487 0.038 0.000 1.110 70 N HN 0.581 nan 8.380 nan 0.000 0.490 71 L N 3.666 124.854 121.223 -0.059 0.000 2.818 71 L HA 0.131 4.471 4.340 -0.000 0.000 0.243 71 L C 1.871 178.961 176.870 0.367 0.000 1.185 71 L CA -0.229 54.726 54.840 0.192 0.000 0.988 71 L CB 0.361 42.594 42.059 0.290 0.000 1.292 71 L HN 0.290 nan 8.230 nan 0.000 0.519 72 V N -0.060 119.984 119.914 0.217 0.000 2.252 72 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 72 V C 2.510 178.685 176.094 0.135 0.000 1.056 72 V CA 1.831 64.225 62.300 0.156 0.000 1.022 72 V CB -0.278 31.572 31.823 0.045 0.000 0.641 72 V HN 0.492 nan 8.190 nan 0.000 0.445 73 E N 0.265 120.526 120.200 0.102 0.000 2.160 73 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 73 E C 2.099 178.752 176.600 0.087 0.000 0.991 73 E CA 1.085 57.527 56.400 0.069 0.000 0.810 73 E CB -0.514 29.213 29.700 0.046 0.000 0.742 73 E HN 0.678 nan 8.360 nan 0.000 0.466 74 N N -0.229 118.562 118.700 0.152 0.000 2.244 74 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 74 N C 1.074 176.599 175.510 0.026 0.000 1.016 74 N CA 0.828 53.930 53.050 0.088 0.000 0.866 74 N CB -0.097 38.473 38.487 0.139 0.000 0.980 74 N HN 0.273 nan 8.380 nan 0.000 0.430 75 Y N 0.973 121.361 120.300 0.148 0.000 2.485 75 Y HA 0.206 4.756 4.550 -0.000 0.000 0.260 75 Y C 0.430 176.338 175.900 0.013 0.000 1.173 75 Y CA -0.255 57.944 58.100 0.165 0.000 1.252 75 Y CB 0.233 38.899 38.460 0.344 0.000 1.123 75 Y HN -0.302 nan 8.280 nan 0.000 0.524 76 K N 2.611 123.059 120.400 0.079 0.000 2.511 76 K HA -0.096 4.224 4.320 -0.000 0.000 0.280 76 K C 0.632 177.229 176.600 -0.004 0.000 1.008 76 K CA 0.545 56.831 56.287 -0.002 0.000 1.050 76 K CB 0.134 32.630 32.500 -0.007 0.000 0.889 76 K HN 0.383 nan 8.250 nan 0.000 0.484 88 T N 2.614 117.147 114.554 -0.034 0.000 2.913 88 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 88 T C 1.440 176.106 174.700 -0.056 0.000 1.008 88 T CA -0.451 61.613 62.100 -0.061 0.000 1.067 88 T CB 1.413 70.235 68.868 -0.076 0.000 0.996 88 T HN 0.641 nan 8.240 nan 0.000 0.513 89 I N 2.087 122.605 120.570 -0.086 0.000 2.264 89 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 89 I C 2.109 178.236 176.117 0.016 0.000 1.111 89 I CA 1.778 63.052 61.300 -0.042 0.000 1.382 89 I CB -0.246 37.731 38.000 -0.038 0.000 1.060 89 I HN 0.568 nan 8.210 nan 0.000 0.418 90 K N -0.182 120.139 120.400 -0.132 0.000 2.026 90 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 90 K C 2.159 178.806 176.600 0.078 0.000 1.048 90 K CA 1.953 58.201 56.287 -0.064 0.000 0.929 90 K CB -0.367 32.007 32.500 -0.210 0.000 0.713 90 K HN 0.468 nan 8.250 nan 0.000 0.439 91 Q N 0.510 120.326 119.800 0.028 0.000 2.084 91 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 91 Q C 2.215 178.257 176.000 0.070 0.000 0.978 91 Q CA 1.409 57.237 55.803 0.042 0.000 0.844 91 Q CB -0.084 28.663 28.738 0.014 0.000 0.898 91 Q HN 0.091 nan 8.270 nan 0.000 0.426 92 V N 0.849 120.816 119.914 0.088 0.000 2.343 92 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 92 V C 2.073 178.268 176.094 0.167 0.000 1.051 92 V CA 1.579 63.961 62.300 0.136 0.000 1.036 92 V CB -0.464 31.465 31.823 0.177 0.000 0.654 92 V HN 0.367 nan 8.190 nan 0.000 0.451 93 I N -0.046 120.645 120.570 0.202 0.000 2.252 93 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 93 I C 2.311 178.486 176.117 0.097 0.000 1.102 93 I CA 1.444 62.853 61.300 0.180 0.000 1.385 93 I CB -0.477 37.673 38.000 0.250 0.000 1.064 93 I HN 0.305 nan 8.210 nan 0.000 0.414 94 D N 1.006 121.473 120.400 0.111 0.000 2.104 94 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 94 D C 1.783 178.090 176.300 0.013 0.000 0.994 94 D CA 1.340 55.385 54.000 0.075 0.000 0.830 94 D CB -0.394 40.455 40.800 0.082 0.000 0.959 94 D HN 0.276 nan 8.370 nan 0.000 0.452 95 D N -0.124 120.286 120.400 0.016 0.000 2.144 95 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 95 D C 1.993 178.243 176.300 -0.084 0.000 0.984 95 D CA 0.757 54.744 54.000 -0.022 0.000 0.834 95 D CB -0.327 40.481 40.800 0.014 0.000 0.955 95 D HN 0.035 nan 8.370 nan 0.000 0.465 96 S N -0.008 115.649 115.700 -0.072 0.000 2.370 96 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 96 S C 2.127 176.620 174.600 -0.179 0.000 1.033 96 S CA 0.655 58.765 58.200 -0.150 0.000 1.011 96 S CB -0.224 62.911 63.200 -0.109 0.000 0.852 96 S HN 0.190 nan 8.310 nan 0.000 0.457 97 I N 0.946 121.441 120.570 -0.125 0.000 2.315 97 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 97 I C 2.060 178.084 176.117 -0.155 0.000 1.117 97 I CA 1.042 62.260 61.300 -0.137 0.000 1.404 97 I CB -0.302 37.658 38.000 -0.065 0.000 1.071 97 I HN 0.339 nan 8.210 nan 0.000 0.419 98 I N 0.449 120.930 120.570 -0.149 0.000 2.315 98 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 98 I C 2.325 178.314 176.117 -0.212 0.000 1.117 98 I CA 1.302 62.486 61.300 -0.194 0.000 1.404 98 I CB -0.213 37.634 38.000 -0.256 0.000 1.071 98 I HN 0.197 nan 8.210 nan 0.000 0.419 99 L N 0.239 121.335 121.223 -0.211 0.000 2.265 99 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 99 L C 2.361 179.111 176.870 -0.201 0.000 1.117 99 L CA 0.916 55.634 54.840 -0.202 0.000 0.782 99 L CB -0.419 41.486 42.059 -0.256 0.000 0.914 99 L HN 0.314 nan 8.230 nan 0.000 0.441 100 L N -0.288 120.784 121.223 -0.251 0.000 2.265 100 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 100 L C 1.415 178.173 176.870 -0.186 0.000 1.117 100 L CA 0.529 55.186 54.840 -0.305 0.000 0.782 100 L CB -1.082 40.729 42.059 -0.413 0.000 0.914 100 L HN 0.469 nan 8.230 nan 0.000 0.441 104 Q N 0.439 120.326 119.800 0.145 0.000 2.605 104 Q HA 0.483 4.823 4.340 -0.000 0.000 0.296 104 Q C -0.634 175.462 176.000 0.159 0.000 1.056 104 Q CA -1.102 54.785 55.803 0.139 0.000 0.778 104 Q CB 1.701 30.472 28.738 0.054 0.000 1.497 104 Q HN 0.684 nan 8.270 nan 0.000 0.443 105 N N -0.944 117.811 118.700 0.091 0.000 2.869 105 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 105 N C -1.606 173.850 175.510 -0.091 0.000 1.104 105 N CA 0.778 53.817 53.050 -0.018 0.000 0.760 105 N CB -1.312 37.115 38.487 -0.100 0.000 1.108 105 N HN 0.452 nan 8.380 nan 0.000 0.555 106 Y N -0.120 120.147 120.300 -0.054 0.000 2.323 106 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 106 Y C 1.905 177.759 175.900 -0.077 0.000 1.092 106 Y CA -0.608 57.452 58.100 -0.067 0.000 1.150 106 Y CB 1.089 39.503 38.460 -0.076 0.000 1.200 106 Y HN -0.221 nan 8.280 nan 0.000 0.472 107 V N 2.085 122.010 119.914 0.018 0.000 2.324 107 V HA -0.339 3.780 4.120 -0.000 0.000 0.250 107 V C 2.241 178.308 176.094 -0.045 0.000 1.060 107 V CA 2.308 64.587 62.300 -0.035 0.000 1.042 107 V CB -0.476 31.296 31.823 -0.085 0.000 0.650 107 V HN 0.890 nan 8.190 nan 0.000 0.450 108 Q N 0.109 119.887 119.800 -0.036 0.000 2.364 108 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 108 Q C 1.791 177.750 176.000 -0.068 0.000 0.977 108 Q CA 1.593 57.346 55.803 -0.083 0.000 0.885 108 Q CB -0.427 28.257 28.738 -0.090 0.000 0.941 108 Q HN 0.697 nan 8.270 nan 0.000 0.464 109 Q N 0.460 120.251 119.800 -0.014 0.000 2.354 109 Q HA 0.219 4.559 4.340 -0.000 0.000 0.203 109 Q C 0.414 176.405 176.000 -0.015 0.000 0.933 109 Q CA -0.207 55.591 55.803 -0.007 0.000 0.901 109 Q CB 0.289 29.045 28.738 0.030 0.000 1.007 109 Q HN 0.391 nan 8.270 nan 0.000 0.495 110 I N 1.540 122.093 120.570 -0.029 0.000 2.821 110 I HA -0.136 4.034 4.170 -0.000 0.000 0.294 110 I C 1.052 177.145 176.117 -0.041 0.000 1.210 110 I CA 0.930 62.211 61.300 -0.032 0.000 1.430 110 I CB 0.003 37.978 38.000 -0.042 0.000 1.356 110 I HN 0.405 nan 8.210 nan 0.000 0.563 111 G N 3.646 112.440 108.800 -0.009 0.000 2.246 111 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.273 111 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.273 111 G C 0.131 175.063 174.900 0.053 0.000 1.055 111 G CA 0.237 45.345 45.100 0.013 0.000 0.851 111 G HN 0.654 nan 8.290 nan 0.000 0.500 112 T N -0.071 114.515 114.554 0.053 0.000 2.900 112 T HA 0.707 5.056 4.350 -0.000 0.000 0.295 112 T C -0.248 174.499 174.700 0.079 0.000 1.044 112 T CA 0.197 62.358 62.100 0.101 0.000 0.995 112 T CB 1.825 70.733 68.868 0.065 0.000 1.072 112 T HN 0.272 nan 8.240 nan 0.000 0.473 113 T N 2.667 117.279 114.554 0.096 0.000 2.841 113 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 113 T C -0.552 174.188 174.700 0.067 0.000 0.991 113 T CA -0.571 61.567 62.100 0.063 0.000 0.966 113 T CB 1.485 70.385 68.868 0.053 0.000 0.962 113 T HN 0.489 nan 8.240 nan 0.000 0.438 114 T N 3.902 118.483 114.554 0.045 0.000 2.779 114 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 114 T C -0.239 174.486 174.700 0.042 0.000 0.987 114 T CA -0.515 61.610 62.100 0.042 0.000 0.966 114 T CB 0.371 69.241 68.868 0.003 0.000 0.933 114 T HN 0.468 nan 8.240 nan 0.000 0.442 115 I N 3.164 123.782 120.570 0.079 0.000 2.476 115 I HA 0.473 4.643 4.170 -0.000 0.000 0.281 115 I C 1.038 177.245 176.117 0.150 0.000 1.040 115 I CA -0.525 60.828 61.300 0.088 0.000 1.094 115 I CB 1.072 39.120 38.000 0.080 0.000 1.219 115 I HN 0.904 nan 8.210 nan 0.000 0.450 116 G N 5.332 114.183 108.800 0.085 0.000 2.591 116 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.298 116 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.298 116 G C 0.201 175.103 174.900 0.005 0.000 1.195 116 G CA 0.457 45.620 45.100 0.104 0.000 0.989 116 G HN 0.472 nan 8.290 nan 0.000 0.551 117 F N 1.437 121.421 119.950 0.057 0.000 2.731 117 F HA 0.445 4.972 4.527 -0.000 0.000 0.304 117 F C 0.645 176.233 175.800 -0.354 0.000 1.133 117 F CA 0.178 58.084 58.000 -0.157 0.000 1.380 117 F CB -0.034 38.809 39.000 -0.261 0.000 1.079 117 F HN 0.234 nan 8.300 nan 0.000 0.550 118 Y N -1.099 119.274 120.300 0.122 0.000 2.409 118 Y HA 0.607 5.157 4.550 -0.000 0.000 0.339 118 Y C -0.201 175.726 175.900 0.045 0.000 1.033 118 Y CA -1.660 56.488 58.100 0.079 0.000 1.094 118 Y CB 1.488 39.984 38.460 0.060 0.000 1.210 118 Y HN -0.447 nan 8.280 nan 0.000 0.456 119 V N 2.578 122.594 119.914 0.169 0.000 2.577 119 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 119 V C -0.608 175.553 176.094 0.111 0.000 1.042 119 V CA -0.961 61.424 62.300 0.141 0.000 0.872 119 V CB 1.740 33.652 31.823 0.148 0.000 0.998 119 V HN 0.815 nan 8.190 nan 0.000 0.423 120 E N 3.113 123.364 120.200 0.086 0.000 2.359 120 E HA 0.821 5.171 4.350 -0.000 0.000 0.266 120 E C -1.838 174.785 176.600 0.039 0.000 0.920 120 E CA -0.545 55.812 56.400 -0.073 0.000 0.788 120 E CB 2.941 32.612 29.700 -0.048 0.000 1.279 120 E HN 0.683 nan 8.360 nan 0.000 0.438 129 Q N -0.013 119.557 119.800 -0.384 0.000 2.084 129 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 129 Q C 1.025 176.955 176.000 -0.116 0.000 0.978 129 Q CA 2.188 57.868 55.803 -0.204 0.000 0.844 129 Q CB 0.098 28.774 28.738 -0.102 0.000 0.898 129 Q HN 0.571 nan 8.270 nan 0.000 0.426 130 T N 1.490 115.963 114.554 -0.135 0.000 2.857 130 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 130 T C 1.755 176.364 174.700 -0.152 0.000 1.048 130 T CA 0.704 62.771 62.100 -0.055 0.000 1.139 130 T CB -0.093 68.757 68.868 -0.029 0.000 0.874 130 T HN 0.165 nan 8.240 nan 0.000 0.455 131 L N -0.041 120.952 121.223 -0.384 0.000 2.456 131 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 131 L C 1.835 178.806 176.870 0.169 0.000 1.148 131 L CA 0.871 55.469 54.840 -0.404 0.000 0.825 131 L CB -0.436 41.420 42.059 -0.338 0.000 0.937 131 L HN 0.288 nan 8.230 nan 0.000 0.450 132 Y N -0.306 119.989 120.300 -0.008 0.000 2.482 132 Y HA 0.100 4.650 4.550 -0.000 0.000 0.270 132 Y C 1.920 177.858 175.900 0.064 0.000 1.152 132 Y CA -0.968 57.156 58.100 0.040 0.000 1.292 132 Y CB -0.682 37.792 38.460 0.023 0.000 1.070 132 Y HN 0.137 nan 8.280 nan 0.000 0.528 133 S N -0.049 115.801 115.700 0.250 0.000 2.580 133 S HA -0.016 4.454 4.470 -0.000 0.000 0.266 133 S C 1.656 176.322 174.600 0.110 0.000 1.354 133 S CA 0.121 58.421 58.200 0.165 0.000 1.008 133 S CB 1.063 64.362 63.200 0.165 0.000 0.898 133 S HN 0.355 nan 8.310 nan 0.000 0.555 134 S N 1.605 117.320 115.700 0.024 0.000 2.399 134 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 134 S C 1.534 176.068 174.600 -0.110 0.000 1.022 134 S CA 1.056 59.229 58.200 -0.045 0.000 0.983 134 S CB -0.904 62.259 63.200 -0.063 0.000 0.803 134 S HN 0.740 nan 8.310 nan 0.000 0.480 135 N N 1.512 120.119 118.700 -0.155 0.000 2.069 135 N HA -0.009 4.731 4.740 -0.000 0.000 0.191 135 N C 1.313 176.654 175.510 -0.282 0.000 1.031 135 N CA 1.489 54.312 53.050 -0.379 0.000 0.852 135 N CB -0.716 37.094 38.487 -1.128 0.000 1.018 135 N HN 0.508 nan 8.380 nan 0.000 0.423 136 F N 1.246 121.148 119.950 -0.081 0.000 2.325 136 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 136 F C 2.365 178.187 175.800 0.037 0.000 1.090 136 F CA 0.579 58.674 58.000 0.158 0.000 1.392 136 F CB 0.040 39.207 39.000 0.279 0.000 1.053 136 F HN -0.056 nan 8.300 nan 0.000 0.521 137 R N -0.037 120.515 120.500 0.087 0.000 2.092 137 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 137 R C 1.937 178.160 176.300 -0.129 0.000 1.119 137 R CA 1.176 57.241 56.100 -0.058 0.000 0.970 137 R CB -0.388 29.877 30.300 -0.058 0.000 0.864 137 R HN 0.224 nan 8.270 nan 0.000 0.440 138 N N 0.800 119.386 118.700 -0.191 0.000 2.188 138 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 138 N C 1.699 177.151 175.510 -0.096 0.000 1.018 138 N CA 0.866 53.706 53.050 -0.350 0.000 0.858 138 N CB -0.087 37.801 38.487 -0.998 0.000 0.989 138 N HN 0.081 nan 8.380 nan 0.000 0.426 139 L N 1.172 122.482 121.223 0.146 0.000 2.083 139 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 139 L C 2.110 179.150 176.870 0.283 0.000 1.083 139 L CA 1.051 56.131 54.840 0.400 0.000 0.752 139 L CB -0.761 41.614 42.059 0.527 0.000 0.899 139 L HN 0.093 nan 8.230 nan 0.000 0.433 140 L N -0.298 120.838 121.223 -0.144 0.000 2.046 140 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 140 L C 2.141 178.962 176.870 -0.082 0.000 1.077 140 L CA 1.755 56.302 54.840 -0.488 0.000 0.747 140 L CB -1.005 40.573 42.059 -0.802 0.000 0.896 140 L HN 0.334 nan 8.230 nan 0.000 0.432 141 N N -0.128 118.533 118.700 -0.064 0.000 2.244 141 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 141 N C 1.928 177.458 175.510 0.033 0.000 1.016 141 N CA 1.804 54.840 53.050 -0.024 0.000 0.866 141 N CB -0.224 38.224 38.487 -0.065 0.000 0.980 141 N HN 0.464 nan 8.380 nan 0.000 0.430 142 I N -0.653 119.959 120.570 0.069 0.000 2.406 142 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 142 I C 1.595 177.742 176.117 0.050 0.000 1.122 142 I CA 0.691 62.019 61.300 0.047 0.000 1.431 142 I CB -0.105 37.928 38.000 0.055 0.000 1.087 142 I HN -0.055 nan 8.210 nan 0.000 0.424 143 F N 1.050 121.064 119.950 0.106 0.000 2.234 143 F HA 0.156 4.683 4.527 -0.000 0.000 0.296 143 F C 1.461 177.359 175.800 0.163 0.000 1.089 143 F CA 1.109 59.211 58.000 0.170 0.000 1.343 143 F CB -0.207 38.977 39.000 0.307 0.000 1.040 143 F HN 0.133 nan 8.300 nan 0.000 0.498 144 G N 0.195 109.191 108.800 0.327 0.000 2.712 144 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 144 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 144 G C 0.287 175.345 174.900 0.264 0.000 1.181 144 G CA -0.103 45.128 45.100 0.219 0.000 0.762 144 G HN 0.239 nan 8.290 nan 0.000 0.641 145 E N -0.046 120.262 120.200 0.180 0.000 2.048 145 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 145 E C 2.044 178.793 176.600 0.248 0.000 1.021 145 E CA 1.992 58.504 56.400 0.186 0.000 0.825 145 E CB -0.046 29.725 29.700 0.119 0.000 0.756 145 E HN 0.693 nan 8.360 nan 0.000 0.454 146 E N -0.044 120.292 120.200 0.227 0.000 2.038 146 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 146 E C 1.754 178.577 176.600 0.370 0.000 1.000 146 E CA 1.730 58.291 56.400 0.268 0.000 0.803 146 E CB -0.006 29.830 29.700 0.227 0.000 0.750 146 E HN 0.229 nan 8.360 nan 0.000 0.448 147 D N -0.295 120.327 120.400 0.368 0.000 2.144 147 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 147 D C 1.558 178.129 176.300 0.452 0.000 0.984 147 D CA 0.615 54.889 54.000 0.456 0.000 0.834 147 D CB -0.344 40.819 40.800 0.604 0.000 0.955 147 D HN 0.199 nan 8.370 nan 0.000 0.465 148 F N 1.818 121.879 119.950 0.185 0.000 2.102 148 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 148 F C 2.025 177.892 175.800 0.112 0.000 1.105 148 F CA 1.383 59.379 58.000 -0.007 0.000 1.239 148 F CB 0.052 39.101 39.000 0.081 0.000 0.991 148 F HN -0.187 nan 8.300 nan 0.000 0.474 149 K N -0.923 119.585 120.400 0.179 0.000 2.032 149 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 149 K C 1.999 178.489 176.600 -0.182 0.000 1.048 149 K CA 2.157 58.410 56.287 -0.056 0.000 0.927 149 K CB -0.628 31.789 32.500 -0.139 0.000 0.712 149 K HN 0.344 nan 8.250 nan 0.000 0.441 150 Y N -0.563 119.808 120.300 0.119 0.000 2.373 150 Y HA -0.161 4.389 4.550 -0.000 0.000 0.293 150 Y C 2.073 178.135 175.900 0.270 0.000 1.129 150 Y CA 0.710 58.907 58.100 0.162 0.000 1.226 150 Y CB -0.215 38.342 38.460 0.161 0.000 1.000 150 Y HN 0.035 nan 8.280 nan 0.000 0.549 151 F N 0.743 120.831 119.950 0.229 0.000 2.126 151 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 151 F C 1.665 177.448 175.800 -0.028 0.000 1.096 151 F CA 1.599 59.628 58.000 0.048 0.000 1.255 151 F CB -0.597 38.051 39.000 -0.587 0.000 0.997 151 F HN -0.067 nan 8.300 nan 0.000 0.479 152 L N -0.317 120.728 121.223 -0.297 0.000 2.362 152 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 152 L C 2.138 178.905 176.870 -0.171 0.000 1.134 152 L CA 0.778 55.406 54.840 -0.355 0.000 0.807 152 L CB -0.535 41.341 42.059 -0.304 0.000 0.927 152 L HN 0.260 nan 8.230 nan 0.000 0.447 153 I N -0.935 119.594 120.570 -0.069 0.000 2.729 153 I HA -0.092 4.078 4.170 -0.000 0.000 0.256 153 I C 1.692 177.874 176.117 0.109 0.000 1.115 153 I CA 0.546 61.871 61.300 0.042 0.000 1.446 153 I CB -0.100 37.892 38.000 -0.014 0.000 1.176 153 I HN 0.097 nan 8.210 nan 0.000 0.446 154 D N 0.765 121.209 120.400 0.073 0.000 2.312 154 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 154 D C 0.038 176.044 176.300 -0.489 0.000 0.964 154 D CA 1.107 55.033 54.000 -0.123 0.000 0.877 154 D CB 0.186 40.949 40.800 -0.062 0.000 0.924 154 D HN 0.132 nan 8.370 nan 0.000 0.515 155 F N -0.234 119.548 119.950 -0.281 0.000 2.546 155 F HA 0.370 4.897 4.527 -0.000 0.000 0.320 155 F C -0.182 175.392 175.800 -0.377 0.000 1.076 155 F CA -1.190 56.583 58.000 -0.377 0.000 0.928 155 F CB 1.493 40.104 39.000 -0.649 0.000 1.189 155 F HN -0.395 nan 8.300 nan 0.000 0.465 156 L N 3.258 124.413 121.223 -0.115 0.000 2.265 156 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 156 L C -0.579 176.051 176.870 -0.400 0.000 1.058 156 L CA -0.250 54.413 54.840 -0.294 0.000 0.809 156 L CB 1.077 43.026 42.059 -0.182 0.000 1.179 156 L HN 0.282 nan 8.230 nan 0.000 0.429 157 V N 4.401 123.979 119.914 -0.559 0.000 2.409 157 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 157 V C -0.555 175.269 176.094 -0.450 0.000 1.020 157 V CA -0.514 61.584 62.300 -0.338 0.000 0.848 157 V CB 1.150 32.901 31.823 -0.120 0.000 0.990 157 V HN 0.361 nan 8.190 nan 0.000 0.430 158 F N 2.073 122.107 119.950 0.140 0.000 2.426 158 F HA 0.634 5.161 4.527 -0.000 0.000 0.348 158 F C 0.652 176.647 175.800 0.325 0.000 1.124 158 F CA -0.429 57.704 58.000 0.222 0.000 1.008 158 F CB 2.037 41.145 39.000 0.181 0.000 1.139 158 F HN 0.331 nan 8.300 nan 0.000 0.452 159 T N 2.234 117.039 114.554 0.419 0.000 2.888 159 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 159 T C -0.552 174.086 174.700 -0.104 0.000 1.017 159 T CA -0.970 61.279 62.100 0.248 0.000 1.022 159 T CB 1.582 70.677 68.868 0.379 0.000 1.013 159 T HN 0.410 nan 8.240 nan 0.000 0.465 160 K N 2.332 122.486 120.400 -0.408 0.000 2.310 160 K HA 0.329 4.649 4.320 -0.000 0.000 0.290 160 K C 0.599 177.063 176.600 -0.227 0.000 1.077 160 K CA -0.189 55.664 56.287 -0.722 0.000 0.922 160 K CB 0.102 32.216 32.500 -0.644 0.000 1.057 160 K HN 0.330 nan 8.250 nan 0.000 0.479 161 V N 3.465 123.280 119.914 -0.165 0.000 2.599 161 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 161 V C 0.322 176.396 176.094 -0.034 0.000 1.046 161 V CA 1.060 63.336 62.300 -0.039 0.000 1.065 161 V CB -0.340 31.481 31.823 -0.003 0.000 0.703 161 V HN 0.831 nan 8.190 nan 0.000 0.464 162 E N -0.995 119.170 120.200 -0.058 0.000 2.456 162 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 162 E C -1.327 175.253 176.600 -0.034 0.000 1.034 162 E CA -1.062 55.321 56.400 -0.028 0.000 0.846 162 E CB 0.728 30.425 29.700 -0.005 0.000 1.460 162 E HN 0.214 nan 8.360 nan 0.000 0.463 163 Q N 1.364 121.160 119.800 -0.007 0.000 2.362 163 Q HA 0.017 4.357 4.340 -0.000 0.000 0.305 163 Q C -0.295 175.718 176.000 0.022 0.000 1.120 163 Q CA 0.235 56.041 55.803 0.006 0.000 1.011 163 Q CB -0.520 28.226 28.738 0.013 0.000 1.048 163 Q HN 0.583 nan 8.270 nan 0.000 0.386 164 N N 0.942 119.668 118.700 0.044 0.000 2.714 164 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 164 N C -1.148 174.432 175.510 0.116 0.000 1.014 164 N CA 1.222 54.338 53.050 0.110 0.000 0.735 164 N CB -0.902 37.635 38.487 0.083 0.000 0.924 164 N HN 0.903 nan 8.380 nan 0.000 0.540 165 G N 0.761 109.593 108.800 0.054 0.000 2.866 165 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 165 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 165 G C -1.218 173.677 174.900 -0.007 0.000 1.476 165 G CA -0.445 44.690 45.100 0.057 0.000 1.048 165 G HN 0.194 nan 8.290 nan 0.000 0.542 166 Y N 1.039 121.371 120.300 0.053 0.000 2.387 166 Y HA 0.715 5.265 4.550 -0.000 0.000 0.330 166 Y C 0.013 175.990 175.900 0.128 0.000 1.133 166 Y CA -0.936 57.221 58.100 0.095 0.000 1.152 166 Y CB 2.438 40.943 38.460 0.074 0.000 1.215 166 Y HN 0.500 nan 8.280 nan 0.000 0.466 167 L N 2.601 124.007 121.223 0.305 0.000 2.431 167 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 167 L C -0.953 176.089 176.870 0.285 0.000 0.978 167 L CA -0.767 54.219 54.840 0.243 0.000 0.822 167 L CB 2.180 44.314 42.059 0.125 0.000 1.310 167 L HN 0.678 nan 8.230 nan 0.000 0.409 168 Q N 2.442 122.377 119.800 0.225 0.000 2.288 168 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 168 Q C 0.162 176.109 176.000 -0.089 0.000 0.957 168 Q CA 0.052 55.819 55.803 -0.061 0.000 0.919 168 Q CB 1.301 29.948 28.738 -0.152 0.000 1.185 168 Q HN 0.734 nan 8.270 nan 0.000 0.408 169 V N 0.314 120.145 119.914 -0.138 0.000 3.556 169 V HA 0.702 4.822 4.120 -0.000 0.000 0.287 169 V C 0.064 176.045 176.094 -0.187 0.000 1.422 169 V CA 0.481 62.700 62.300 -0.135 0.000 1.038 169 V CB 0.197 31.956 31.823 -0.107 0.000 0.850 169 V HN 0.636 nan 8.190 nan 0.000 0.437 170 A N -1.028 121.661 122.820 -0.217 0.000 2.601 170 A HA 0.862 5.182 4.320 -0.000 0.000 0.291 170 A C 0.133 177.590 177.584 -0.213 0.000 1.075 170 A CA 0.025 51.943 52.037 -0.199 0.000 0.671 170 A CB 0.786 19.652 19.000 -0.223 0.000 1.277 170 A HN 2.025 nan 8.150 nan 0.000 0.417 171 G N -1.403 107.345 108.800 -0.086 0.000 2.710 171 G HA2 0.301 4.261 3.960 -0.000 0.000 0.668 171 G HA3 0.301 4.261 3.960 -0.000 0.000 0.668 171 G C -0.338 174.456 174.900 -0.177 0.000 1.320 171 G CA -0.455 44.611 45.100 -0.057 0.000 0.860 171 G HN 1.869 nan 8.290 nan 0.000 0.538 172 V N 0.517 120.202 119.914 -0.382 0.000 2.540 172 V HA 0.191 4.311 4.120 -0.000 0.000 0.297 172 V C 1.658 177.645 176.094 -0.179 0.000 1.024 172 V CA 0.116 62.095 62.300 -0.534 0.000 1.105 172 V CB 0.343 31.944 31.823 -0.370 0.000 0.938 172 V HN 1.019 nan 8.190 nan 0.000 0.482 173 C N 6.484 125.683 119.300 -0.169 0.000 2.437 173 C HA -0.047 4.413 4.460 -0.000 0.000 0.399 173 C C 1.944 176.972 174.990 0.064 0.000 1.478 173 C CA -0.237 58.753 59.018 -0.047 0.000 1.538 173 C CB -0.904 26.807 27.740 -0.049 0.000 2.506 173 C HN 0.937 nan 8.230 nan 0.000 0.603 174 L N 4.434 125.744 121.223 0.144 0.000 2.043 174 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 174 L C 2.206 179.183 176.870 0.178 0.000 1.075 174 L CA 2.176 57.158 54.840 0.237 0.000 0.752 174 L CB -1.037 41.190 42.059 0.281 0.000 0.891 174 L HN 0.845 nan 8.230 nan 0.000 0.432 175 N N -1.065 117.692 118.700 0.096 0.000 2.192 175 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 175 N C 1.782 177.303 175.510 0.018 0.000 1.013 175 N CA 1.262 54.342 53.050 0.049 0.000 0.863 175 N CB -0.075 38.425 38.487 0.023 0.000 0.990 175 N HN 0.449 nan 8.380 nan 0.000 0.430 176 Q N -0.866 118.920 119.800 -0.023 0.000 2.170 176 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 176 Q C 0.176 176.056 176.000 -0.201 0.000 0.976 176 Q CA 1.029 56.743 55.803 -0.149 0.000 0.858 176 Q CB -0.207 28.366 28.738 -0.275 0.000 0.907 176 Q HN 0.533 nan 8.270 nan 0.000 0.433 187 W N -0.794 120.420 121.300 -0.144 0.000 3.005 187 W HA 0.519 5.179 4.660 -0.000 0.000 0.343 187 W C -0.096 176.306 176.519 -0.195 0.000 1.243 187 W CA -0.810 56.465 57.345 -0.117 0.000 1.186 187 W CB -0.420 29.031 29.460 -0.015 0.000 1.453 187 W HN 0.002 nan 8.180 nan 0.000 0.575 188 Y N 0.674 121.209 120.300 0.391 0.000 2.479 188 Y HA 0.364 4.914 4.550 -0.000 0.000 0.283 188 Y C 0.899 177.010 175.900 0.352 0.000 1.109 188 Y CA 0.641 58.896 58.100 0.259 0.000 1.239 188 Y CB 0.568 39.110 38.460 0.137 0.000 1.108 188 Y HN 0.318 nan 8.280 nan 0.000 0.548 189 K N 0.351 121.052 120.400 0.503 0.000 2.543 189 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 189 K C -1.583 174.899 176.600 -0.197 0.000 0.934 189 K CA -0.458 55.954 56.287 0.209 0.000 0.810 189 K CB 1.265 33.841 32.500 0.126 0.000 1.315 189 K HN 0.047 nan 8.250 nan 0.000 0.433 190 N N 3.729 122.192 118.700 -0.395 0.000 2.679 190 N HA 0.112 4.852 4.740 -0.000 0.000 0.240 190 N C -1.330 173.955 175.510 -0.374 0.000 1.537 190 N CA -0.349 52.284 53.050 -0.695 0.000 0.793 190 N CB 0.354 37.737 38.487 -1.840 0.000 1.391 190 N HN 0.512 nan 8.380 nan 0.000 0.524 191 N N 0.000 118.588 118.700 -0.187 0.000 1.763 191 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 191 N CA 0.000 52.987 53.050 -0.104 0.000 0.885 191 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667