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 1i12_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMSLPDGFYI RRMEEGDLEQ VTETLKVLTT VGTITPESFC KLIKYWNEAT DATA SEQUENCE VWNDNXXXKI MQYNPMVIVD KRTETVAATG NIIIERKIIH ELGLCGHIED DATA SEQUENCE IAVNSKYQGQ GLGKLLIDQL VTIGFDYGCY KIILDCDEKN VKFYEKCGFS DATA SEQUENCE NAGVEMQIRK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.635 174.600 0.058 0.000 1.055 0 S CA 0.000 58.242 58.200 0.071 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 1 M N 2.006 121.677 119.600 0.118 0.000 2.238 1 M HA 0.424 4.905 4.480 0.001 0.000 0.278 1 M C -1.383 175.004 176.300 0.146 0.000 1.040 1 M CA -0.243 55.112 55.300 0.091 0.000 0.969 1 M CB 1.852 34.495 32.600 0.072 0.000 1.694 1 M HN 0.678 nan 8.290 nan 0.000 0.472 2 S N 4.624 120.387 115.700 0.104 0.000 2.565 2 S HA 0.627 5.098 4.470 0.001 0.000 0.276 2 S C -0.402 174.278 174.600 0.132 0.000 1.326 2 S CA -0.366 57.917 58.200 0.139 0.000 1.045 2 S CB 0.564 63.812 63.200 0.080 0.000 0.918 2 S HN 0.579 nan 8.310 nan 0.000 0.505 3 L N 3.483 124.811 121.223 0.173 0.000 2.279 3 L HA 0.586 4.926 4.340 0.001 0.000 0.262 3 L C -2.081 174.894 176.870 0.174 0.000 1.019 3 L CA -2.566 52.368 54.840 0.157 0.000 0.823 3 L CB 1.390 43.549 42.059 0.167 0.000 1.358 3 L HN 0.395 nan 8.230 nan 0.000 0.432 4 P HA 0.049 nan 4.420 nan 0.000 0.270 4 P C -0.861 176.564 177.300 0.208 0.000 1.223 4 P CA 0.072 63.260 63.100 0.147 0.000 0.785 4 P CB 0.390 32.160 31.700 0.117 0.000 0.923 5 D N -0.057 120.413 120.400 0.116 0.000 2.837 5 D HA -0.158 4.483 4.640 0.001 0.000 0.230 5 D C 0.970 177.186 176.300 -0.139 0.000 1.152 5 D CA 1.984 56.014 54.000 0.050 0.000 0.736 5 D CB -1.939 38.943 40.800 0.137 0.000 1.084 5 D HN 0.878 nan 8.370 nan 0.000 0.429 6 G N -1.134 107.610 108.800 -0.094 0.000 2.182 6 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 6 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 6 G C -0.017 174.702 174.900 -0.302 0.000 1.042 6 G CA 0.186 45.172 45.100 -0.191 0.000 0.775 6 G HN 0.402 nan 8.290 nan 0.000 0.501 7 F N -0.747 119.249 119.950 0.076 0.000 2.598 7 F HA 0.843 5.370 4.527 0.001 0.000 0.327 7 F C 0.272 176.147 175.800 0.124 0.000 1.057 7 F CA -1.244 56.779 58.000 0.039 0.000 0.957 7 F CB 1.616 40.604 39.000 -0.021 0.000 1.278 7 F HN 0.314 nan 8.300 nan 0.000 0.484 8 Y N -0.047 120.384 120.300 0.218 0.000 2.625 8 Y HA 0.804 5.355 4.550 0.002 0.000 0.338 8 Y C -1.880 174.066 175.900 0.076 0.000 1.123 8 Y CA -1.745 56.422 58.100 0.112 0.000 1.046 8 Y CB 1.384 39.886 38.460 0.071 0.000 1.299 8 Y HN 0.642 nan 8.280 nan 0.000 0.464 9 I N 3.067 123.755 120.570 0.196 0.000 2.646 9 I HA 0.757 4.928 4.170 0.001 0.000 0.299 9 I C -1.200 175.014 176.117 0.161 0.000 1.036 9 I CA -1.034 60.306 61.300 0.066 0.000 1.074 9 I CB 1.741 39.756 38.000 0.026 0.000 1.258 9 I HN 1.016 nan 8.210 nan 0.000 0.430 10 R N 4.796 125.357 120.500 0.101 0.000 2.733 10 R HA 0.522 4.863 4.340 0.001 0.000 0.272 10 R C -1.392 174.954 176.300 0.077 0.000 1.029 10 R CA -1.117 55.056 56.100 0.123 0.000 0.888 10 R CB 0.950 31.375 30.300 0.208 0.000 1.251 10 R HN 0.484 nan 8.270 nan 0.000 0.464 11 R N 0.958 121.504 120.500 0.076 0.000 2.643 11 R HA 0.132 4.473 4.340 0.001 0.000 0.270 11 R C 0.209 176.567 176.300 0.096 0.000 1.061 11 R CA -0.232 55.910 56.100 0.070 0.000 1.107 11 R CB 0.650 30.990 30.300 0.066 0.000 0.999 11 R HN 0.552 nan 8.270 nan 0.000 0.460 12 M N 2.252 121.922 119.600 0.117 0.000 2.252 12 M HA -0.021 4.460 4.480 0.001 0.000 0.333 12 M C -0.481 175.910 176.300 0.152 0.000 1.111 12 M CA 1.272 56.670 55.300 0.163 0.000 1.140 12 M CB 0.458 33.208 32.600 0.249 0.000 1.538 12 M HN 0.518 nan 8.290 nan 0.000 0.448 13 E N 1.785 122.085 120.200 0.166 0.000 2.359 13 E HA 0.186 4.536 4.350 0.001 0.000 0.266 13 E C 0.033 176.760 176.600 0.212 0.000 0.920 13 E CA -0.727 55.755 56.400 0.137 0.000 0.788 13 E CB 1.374 31.144 29.700 0.117 0.000 1.279 13 E HN 0.672 nan 8.360 nan 0.000 0.438 14 E N 0.852 121.145 120.200 0.155 0.000 2.114 14 E HA -0.219 4.132 4.350 0.001 0.000 0.199 14 E C 1.747 178.531 176.600 0.305 0.000 1.008 14 E CA 1.392 57.940 56.400 0.246 0.000 0.810 14 E CB -0.205 29.570 29.700 0.125 0.000 0.739 14 E HN 0.720 nan 8.360 nan 0.000 0.456 15 G N 1.043 109.947 108.800 0.174 0.000 2.625 15 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 15 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 15 G C 0.818 175.769 174.900 0.085 0.000 1.132 15 G CA 0.478 45.645 45.100 0.111 0.000 0.782 15 G HN 0.117 nan 8.290 nan 0.000 0.538 16 D N 0.034 120.519 120.400 0.140 0.000 2.349 16 D HA -0.008 4.633 4.640 0.001 0.000 0.224 16 D C 2.265 178.520 176.300 -0.074 0.000 1.029 16 D CA -0.217 53.830 54.000 0.077 0.000 0.879 16 D CB 0.262 41.151 40.800 0.147 0.000 0.906 16 D HN 0.225 nan 8.370 nan 0.000 0.528 17 L N 1.640 122.703 121.223 -0.268 0.000 1.991 17 L HA -0.243 4.098 4.340 0.001 0.000 0.221 17 L C 2.104 178.754 176.870 -0.367 0.000 1.079 17 L CA 1.974 56.389 54.840 -0.708 0.000 0.778 17 L CB -0.525 41.069 42.059 -0.775 0.000 0.893 17 L HN -0.074 nan 8.230 nan 0.000 0.437 18 E N -0.568 119.507 120.200 -0.208 0.000 2.038 18 E HA -0.281 4.070 4.350 0.001 0.000 0.195 18 E C 2.173 178.717 176.600 -0.093 0.000 1.000 18 E CA 2.067 58.390 56.400 -0.129 0.000 0.803 18 E CB -0.184 29.469 29.700 -0.078 0.000 0.750 18 E HN 0.734 nan 8.360 nan 0.000 0.448 19 Q N -0.307 119.452 119.800 -0.067 0.000 2.119 19 Q HA -0.074 4.267 4.340 0.001 0.000 0.201 19 Q C 2.347 178.324 176.000 -0.038 0.000 0.972 19 Q CA 1.234 57.015 55.803 -0.037 0.000 0.847 19 Q CB 0.140 28.867 28.738 -0.019 0.000 0.903 19 Q HN 0.134 nan 8.270 nan 0.000 0.433 20 V N 0.282 120.167 119.914 -0.049 0.000 2.427 20 V HA -0.242 3.879 4.120 0.001 0.000 0.248 20 V C 2.090 178.163 176.094 -0.035 0.000 1.051 20 V CA 1.999 64.288 62.300 -0.019 0.000 1.048 20 V CB -0.584 31.257 31.823 0.029 0.000 0.666 20 V HN 0.436 nan 8.190 nan 0.000 0.456 21 T N -0.525 113.975 114.554 -0.089 0.000 2.708 21 T HA -0.176 4.175 4.350 0.001 0.000 0.266 21 T C 1.908 176.585 174.700 -0.038 0.000 1.037 21 T CA 1.443 63.498 62.100 -0.075 0.000 1.146 21 T CB -0.221 68.580 68.868 -0.111 0.000 0.865 21 T HN 0.447 nan 8.240 nan 0.000 0.435 22 E N 0.839 121.018 120.200 -0.035 0.000 2.077 22 E HA -0.084 4.266 4.350 0.001 0.000 0.193 22 E C 2.491 179.089 176.600 -0.004 0.000 0.989 22 E CA 1.219 57.610 56.400 -0.016 0.000 0.800 22 E CB -0.690 29.005 29.700 -0.010 0.000 0.746 22 E HN 0.461 nan 8.360 nan 0.000 0.452 23 T N 1.842 116.393 114.554 -0.004 0.000 2.708 23 T HA -0.073 4.278 4.350 0.001 0.000 0.266 23 T C 2.102 176.805 174.700 0.005 0.000 1.037 23 T CA 0.768 62.868 62.100 0.000 0.000 1.146 23 T CB -0.221 68.642 68.868 -0.009 0.000 0.865 23 T HN 0.089 nan 8.240 nan 0.000 0.435 24 L N 0.424 121.654 121.223 0.011 0.000 2.275 24 L HA 0.007 4.348 4.340 0.001 0.000 0.215 24 L C 2.450 179.329 176.870 0.015 0.000 1.119 24 L CA 0.981 55.834 54.840 0.023 0.000 0.790 24 L CB -0.384 41.700 42.059 0.042 0.000 0.919 24 L HN 0.198 nan 8.230 nan 0.000 0.443 25 K N -0.468 119.936 120.400 0.006 0.000 2.442 25 K HA -0.085 4.236 4.320 0.001 0.000 0.198 25 K C 1.890 178.491 176.600 0.003 0.000 1.042 25 K CA 0.606 56.895 56.287 0.003 0.000 0.958 25 K CB 0.051 32.549 32.500 -0.003 0.000 0.766 25 K HN 0.164 nan 8.250 nan 0.000 0.474 26 V N 1.039 120.955 119.914 0.002 0.000 2.809 26 V HA -0.187 3.934 4.120 0.001 0.000 0.256 26 V C 1.853 177.945 176.094 -0.003 0.000 1.080 26 V CA 1.125 63.424 62.300 -0.003 0.000 1.102 26 V CB -0.168 31.651 31.823 -0.006 0.000 0.705 26 V HN 0.252 nan 8.190 nan 0.000 0.475 27 L N -1.336 119.890 121.223 0.004 0.000 2.130 27 L HA 0.262 4.603 4.340 0.001 0.000 0.200 27 L C 1.089 177.966 176.870 0.012 0.000 1.075 27 L CA 2.207 57.053 54.840 0.009 0.000 0.768 27 L CB 0.502 42.573 42.059 0.019 0.000 0.933 27 L HN 0.435 nan 8.230 nan 0.000 0.451 28 T N -3.304 111.259 114.554 0.015 0.000 2.661 28 T HA 0.202 4.553 4.350 0.001 0.000 0.305 28 T C -1.019 173.690 174.700 0.014 0.000 1.535 28 T CA -0.167 61.942 62.100 0.015 0.000 1.000 28 T CB 0.405 69.286 68.868 0.021 0.000 1.811 28 T HN 0.025 nan 8.240 nan 0.000 0.471 29 T N 1.801 116.363 114.554 0.014 0.000 2.902 29 T HA 0.324 4.675 4.350 0.001 0.000 0.301 29 T C 1.172 175.881 174.700 0.014 0.000 1.012 29 T CA -0.058 62.048 62.100 0.010 0.000 1.151 29 T CB 0.901 69.774 68.868 0.009 0.000 0.946 29 T HN 0.417 nan 8.240 nan 0.000 0.542 30 V N 2.287 122.206 119.914 0.007 0.000 2.806 30 V HA 0.445 4.566 4.120 0.001 0.000 0.239 30 V C 1.464 177.557 176.094 -0.001 0.000 1.113 30 V CA 1.053 63.357 62.300 0.007 0.000 1.137 30 V CB -0.978 30.842 31.823 -0.005 0.000 0.865 30 V HN 1.314 nan 8.190 nan 0.000 0.482 31 G N 0.456 109.251 108.800 -0.009 0.000 2.627 31 G HA2 -0.173 3.788 3.960 0.001 0.000 0.214 31 G HA3 -0.173 3.788 3.960 0.001 0.000 0.214 31 G C 0.019 174.905 174.900 -0.022 0.000 1.331 31 G CA -0.070 45.023 45.100 -0.012 0.000 0.891 31 G HN 0.675 nan 8.290 nan 0.000 0.539 32 T N -0.040 114.501 114.554 -0.021 0.000 2.743 32 T HA 0.650 5.000 4.350 0.001 0.000 0.292 32 T C 0.113 174.796 174.700 -0.028 0.000 0.972 32 T CA -0.463 61.620 62.100 -0.028 0.000 0.967 32 T CB -0.097 68.757 68.868 -0.023 0.000 0.926 32 T HN 0.744 nan 8.240 nan 0.000 0.459 33 I N 5.413 125.957 120.570 -0.043 0.000 2.389 33 I HA 0.303 4.474 4.170 0.001 0.000 0.288 33 I C 1.008 177.103 176.117 -0.036 0.000 0.999 33 I CA -0.948 60.333 61.300 -0.032 0.000 1.129 33 I CB 2.163 40.141 38.000 -0.037 0.000 1.288 33 I HN 0.711 nan 8.210 nan 0.000 0.444 34 T N 2.529 117.077 114.554 -0.010 0.000 2.868 34 T HA 0.257 4.607 4.350 0.001 0.000 0.292 34 T C -1.961 172.751 174.700 0.020 0.000 1.028 34 T CA -1.498 60.599 62.100 -0.006 0.000 1.059 34 T CB 1.261 70.128 68.868 -0.002 0.000 0.991 34 T HN 0.279 nan 8.240 nan 0.000 0.531 35 P HA -0.075 nan 4.420 nan 0.000 0.216 35 P C 1.499 178.848 177.300 0.082 0.000 1.150 35 P CA 0.930 64.064 63.100 0.058 0.000 0.837 35 P CB 0.103 31.822 31.700 0.030 0.000 0.786 36 E N -0.479 119.745 120.200 0.040 0.000 2.058 36 E HA -0.164 4.187 4.350 0.001 0.000 0.194 36 E C 1.843 178.452 176.600 0.016 0.000 0.997 36 E CA 1.562 57.976 56.400 0.023 0.000 0.801 36 E CB -0.334 29.370 29.700 0.006 0.000 0.746 36 E HN 0.080 nan 8.360 nan 0.000 0.450 37 S N 0.077 115.789 115.700 0.020 0.000 2.368 37 S HA -0.141 4.330 4.470 0.001 0.000 0.225 37 S C 1.515 176.121 174.600 0.011 0.000 1.030 37 S CA 1.025 59.224 58.200 -0.001 0.000 0.999 37 S CB -0.434 62.766 63.200 0.001 0.000 0.844 37 S HN 0.355 nan 8.310 nan 0.000 0.459 38 F N 1.671 121.557 119.950 -0.107 0.000 2.171 38 F HA -0.154 4.373 4.527 0.001 0.000 0.300 38 F C 2.401 178.123 175.800 -0.129 0.000 1.090 38 F CA 0.395 58.313 58.000 -0.137 0.000 1.293 38 F CB -0.624 38.315 39.000 -0.101 0.000 1.013 38 F HN 0.206 nan 8.300 nan 0.000 0.486 39 C N 0.580 119.870 119.300 -0.017 0.000 2.429 39 C HA -0.163 4.298 4.460 0.001 0.000 0.277 39 C C 2.713 177.612 174.990 -0.151 0.000 1.262 39 C CA 1.155 60.121 59.018 -0.087 0.000 1.733 39 C CB -1.017 26.719 27.740 -0.007 0.000 2.010 39 C HN 0.408 nan 8.230 nan 0.000 0.483 40 K N 0.346 120.670 120.400 -0.126 0.000 2.097 40 K HA -0.147 4.173 4.320 0.001 0.000 0.206 40 K C 1.874 178.354 176.600 -0.199 0.000 1.049 40 K CA 1.037 57.249 56.287 -0.125 0.000 0.933 40 K CB -0.410 32.030 32.500 -0.101 0.000 0.717 40 K HN 0.346 nan 8.250 nan 0.000 0.442 41 L N 1.511 122.531 121.223 -0.338 0.000 2.017 41 L HA -0.169 4.171 4.340 0.001 0.000 0.208 41 L C 1.984 178.468 176.870 -0.644 0.000 1.073 41 L CA 1.524 56.029 54.840 -0.559 0.000 0.745 41 L CB -0.279 41.307 42.059 -0.788 0.000 0.894 41 L HN 0.096 nan 8.230 nan 0.000 0.432 42 I N -0.000 120.192 120.570 -0.630 0.000 2.226 42 I HA -0.297 3.874 4.170 0.001 0.000 0.245 42 I C 2.502 178.536 176.117 -0.138 0.000 1.100 42 I CA 1.497 62.559 61.300 -0.396 0.000 1.374 42 I CB -1.215 36.539 38.000 -0.410 0.000 1.057 42 I HN 0.458 nan 8.210 nan 0.000 0.413 43 K N 0.382 120.713 120.400 -0.114 0.000 2.057 43 K HA -0.264 4.057 4.320 0.001 0.000 0.207 43 K C 2.479 179.109 176.600 0.051 0.000 1.049 43 K CA 1.525 57.800 56.287 -0.019 0.000 0.931 43 K CB -0.391 32.099 32.500 -0.017 0.000 0.714 43 K HN 0.192 nan 8.250 nan 0.000 0.440 44 Y N 0.025 120.267 120.300 -0.097 0.000 2.145 44 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 44 Y C 1.599 177.555 175.900 0.093 0.000 1.145 44 Y CA 1.565 59.644 58.100 -0.035 0.000 1.148 44 Y CB -0.506 37.882 38.460 -0.120 0.000 0.981 44 Y HN 0.161 nan 8.280 nan 0.000 0.507 45 W N 0.946 121.977 121.300 -0.448 0.000 2.421 45 W HA -0.123 4.538 4.660 0.001 0.000 0.270 45 W C 1.528 177.917 176.519 -0.217 0.000 1.233 45 W CA 1.203 58.245 57.345 -0.505 0.000 1.226 45 W CB -0.966 28.248 29.460 -0.410 0.000 1.121 45 W HN 0.220 nan 8.180 nan 0.000 0.579 46 N N -0.439 118.303 118.700 0.071 0.000 2.336 46 N HA -0.032 4.709 4.740 0.001 0.000 0.189 46 N C 1.055 176.586 175.510 0.035 0.000 1.113 46 N CA 0.634 53.715 53.050 0.052 0.000 0.858 46 N CB 0.237 38.752 38.487 0.047 0.000 0.970 46 N HN 0.185 nan 8.380 nan 0.000 0.471 47 E N -0.128 120.088 120.200 0.026 0.000 2.453 47 E HA 0.333 4.684 4.350 0.001 0.000 0.211 47 E C -0.051 176.572 176.600 0.038 0.000 0.897 47 E CA -0.135 56.291 56.400 0.042 0.000 1.063 47 E CB 0.554 30.297 29.700 0.071 0.000 1.080 47 E HN 0.159 nan 8.360 nan 0.000 0.512 48 A N 1.566 124.383 122.820 -0.005 0.000 2.438 48 A HA 0.365 4.686 4.320 0.001 0.000 0.280 48 A C 0.346 177.936 177.584 0.010 0.000 1.160 48 A CA 0.098 52.144 52.037 0.015 0.000 0.821 48 A CB -0.476 18.478 19.000 -0.076 0.000 1.101 48 A HN 0.150 nan 8.150 nan 0.000 0.515 49 T N -0.523 114.044 114.554 0.022 0.000 2.932 49 T HA 0.628 4.978 4.350 0.001 0.000 0.289 49 T C -0.446 174.250 174.700 -0.006 0.000 1.039 49 T CA -0.779 61.312 62.100 -0.014 0.000 1.024 49 T CB 1.416 70.284 68.868 0.001 0.000 1.090 49 T HN 0.411 nan 8.240 nan 0.000 0.496 50 V N 2.488 122.364 119.914 -0.064 0.000 2.383 50 V HA 0.278 4.399 4.120 0.001 0.000 0.275 50 V C -0.037 176.059 176.094 0.003 0.000 1.036 50 V CA -1.118 61.161 62.300 -0.036 0.000 0.889 50 V CB 0.522 32.261 31.823 -0.141 0.000 0.985 50 V HN 0.977 nan 8.190 nan 0.000 0.459 51 W N 7.446 128.719 121.300 -0.045 0.000 2.435 51 W HA 0.091 4.751 4.660 0.001 0.000 0.337 51 W C 0.159 176.660 176.519 -0.029 0.000 1.300 51 W CA 0.433 57.762 57.345 -0.027 0.000 1.298 51 W CB -0.057 29.395 29.460 -0.012 0.000 1.217 51 W HN 0.761 nan 8.180 nan 0.000 0.565 52 N N 4.288 122.564 118.700 -0.707 0.000 2.446 52 N HA 0.051 4.791 4.740 0.001 0.000 0.272 52 N C -1.809 173.418 175.510 -0.472 0.000 1.127 52 N CA -0.620 51.970 53.050 -0.766 0.000 0.896 52 N CB 1.306 39.558 38.487 -0.393 0.000 1.658 52 N HN 0.293 nan 8.380 nan 0.000 0.483 53 D N 1.493 121.645 120.400 -0.414 0.000 2.772 53 D HA 0.313 4.954 4.640 0.001 0.000 0.273 53 D C -0.120 176.115 176.300 -0.108 0.000 1.233 53 D CA 0.457 54.367 54.000 -0.151 0.000 0.984 53 D CB 0.006 40.772 40.800 -0.056 0.000 1.000 53 D HN 0.681 nan 8.370 nan 0.000 0.514 59 I N 4.031 124.491 120.570 -0.183 0.000 2.297 59 I HA 0.233 4.404 4.170 0.001 0.000 0.291 59 I C 0.045 175.932 176.117 -0.384 0.000 1.033 59 I CA -0.722 60.253 61.300 -0.542 0.000 1.253 59 I CB 0.751 38.382 38.000 -0.615 0.000 1.396 59 I HN 0.300 nan 8.210 nan 0.000 0.476 60 M N 5.594 125.007 119.600 -0.312 0.000 2.185 60 M HA 0.198 4.678 4.480 0.001 0.000 0.357 60 M C 1.101 177.276 176.300 -0.208 0.000 1.260 60 M CA 0.167 55.388 55.300 -0.133 0.000 1.124 60 M CB 1.005 33.617 32.600 0.020 0.000 1.600 60 M HN 0.590 nan 8.290 nan 0.000 0.467 61 Q N 1.965 121.658 119.800 -0.179 0.000 2.096 61 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 61 Q C -0.523 175.204 176.000 -0.456 0.000 0.982 61 Q CA 1.594 57.212 55.803 -0.308 0.000 0.850 61 Q CB 0.076 28.635 28.738 -0.298 0.000 0.901 61 Q HN 0.553 nan 8.270 nan 0.000 0.422 62 Y N -0.176 119.950 120.300 -0.289 0.000 2.409 62 Y HA 0.335 4.886 4.550 0.001 0.000 0.339 62 Y C -0.083 175.622 175.900 -0.326 0.000 1.033 62 Y CA -0.966 56.865 58.100 -0.448 0.000 1.094 62 Y CB 1.271 39.185 38.460 -0.910 0.000 1.210 62 Y HN -0.073 nan 8.280 nan 0.000 0.456 63 N N 3.896 122.502 118.700 -0.157 0.000 2.752 63 N HA 0.158 4.898 4.740 0.001 0.000 0.260 63 N C -3.198 172.232 175.510 -0.134 0.000 1.562 63 N CA -1.204 51.796 53.050 -0.085 0.000 0.788 63 N CB 1.636 40.122 38.487 -0.002 0.000 1.192 63 N HN 0.325 nan 8.380 nan 0.000 0.503 64 P HA 0.232 nan 4.420 nan 0.000 0.281 64 P C -0.419 176.875 177.300 -0.011 0.000 1.286 64 P CA -0.218 62.796 63.100 -0.143 0.000 0.772 64 P CB 0.766 32.355 31.700 -0.186 0.000 0.862 65 M N 3.710 123.306 119.600 -0.007 0.000 2.578 65 M HA 0.465 4.946 4.480 0.001 0.000 0.321 65 M C 0.058 176.361 176.300 0.006 0.000 1.182 65 M CA -1.303 54.000 55.300 0.004 0.000 0.965 65 M CB 1.886 34.475 32.600 -0.018 0.000 1.694 65 M HN 0.165 nan 8.290 nan 0.000 0.461 66 V N 0.295 120.205 119.914 -0.005 0.000 2.656 66 V HA 0.704 4.825 4.120 0.001 0.000 0.307 66 V C -0.686 175.339 176.094 -0.114 0.000 1.051 66 V CA -0.774 61.499 62.300 -0.044 0.000 0.893 66 V CB 2.102 33.913 31.823 -0.020 0.000 0.999 66 V HN 0.767 nan 8.190 nan 0.000 0.426 67 I N 4.098 124.566 120.570 -0.170 0.000 2.321 67 I HA 0.491 4.662 4.170 0.001 0.000 0.291 67 I C -0.425 175.519 176.117 -0.288 0.000 0.998 67 I CA -0.779 60.377 61.300 -0.241 0.000 1.227 67 I CB 1.892 39.719 38.000 -0.289 0.000 1.368 67 I HN 0.465 nan 8.210 nan 0.000 0.466 68 V N 5.082 124.732 119.914 -0.441 0.000 2.472 68 V HA 0.196 4.317 4.120 0.001 0.000 0.290 68 V C -0.054 175.937 176.094 -0.172 0.000 1.037 68 V CA -0.603 61.436 62.300 -0.436 0.000 0.908 68 V CB 1.826 33.149 31.823 -0.834 0.000 0.985 68 V HN 0.612 nan 8.190 nan 0.000 0.454 69 D N 3.475 123.863 120.400 -0.020 0.000 2.325 69 D HA 0.183 4.824 4.640 0.001 0.000 0.251 69 D C 0.940 177.247 176.300 0.012 0.000 1.196 69 D CA -0.095 53.922 54.000 0.029 0.000 0.866 69 D CB 1.325 42.184 40.800 0.099 0.000 1.101 69 D HN 0.465 nan 8.370 nan 0.000 0.476 70 K N 2.578 122.981 120.400 0.005 0.000 2.283 70 K HA -0.054 4.266 4.320 0.001 0.000 0.202 70 K C 1.798 178.418 176.600 0.032 0.000 1.048 70 K CA 0.680 57.019 56.287 0.087 0.000 0.948 70 K CB 0.332 32.885 32.500 0.089 0.000 0.742 70 K HN 0.358 nan 8.250 nan 0.000 0.458 71 R N -0.070 120.419 120.500 -0.018 0.000 2.148 71 R HA -0.080 4.261 4.340 0.001 0.000 0.227 71 R C 1.888 178.205 176.300 0.027 0.000 1.103 71 R CA 1.784 57.881 56.100 -0.005 0.000 0.983 71 R CB -0.076 30.209 30.300 -0.026 0.000 0.874 71 R HN 0.315 nan 8.270 nan 0.000 0.451 72 T N -3.845 110.739 114.554 0.051 0.000 2.986 72 T HA 0.122 4.473 4.350 0.001 0.000 0.264 72 T C 0.148 174.886 174.700 0.063 0.000 0.964 72 T CA -0.447 61.690 62.100 0.061 0.000 0.895 72 T CB 0.609 69.531 68.868 0.090 0.000 1.163 72 T HN -0.030 nan 8.240 nan 0.000 0.517 73 E N 2.090 122.334 120.200 0.073 0.000 2.476 73 E HA -0.149 4.201 4.350 0.001 0.000 0.251 73 E C -0.025 176.608 176.600 0.055 0.000 1.130 73 E CA 1.370 57.822 56.400 0.087 0.000 0.736 73 E CB -2.271 27.486 29.700 0.096 0.000 1.298 73 E HN 0.945 nan 8.360 nan 0.000 0.400 74 T N -3.977 110.598 114.554 0.034 0.000 2.924 74 T HA 0.609 4.960 4.350 0.001 0.000 0.291 74 T C 0.384 175.056 174.700 -0.048 0.000 1.045 74 T CA -0.838 61.272 62.100 0.015 0.000 1.015 74 T CB 2.420 71.318 68.868 0.050 0.000 1.103 74 T HN -0.080 nan 8.240 nan 0.000 0.496 75 V N 2.345 122.223 119.914 -0.060 0.000 2.521 75 V HA 0.446 4.567 4.120 0.001 0.000 0.286 75 V C 1.319 177.299 176.094 -0.191 0.000 1.034 75 V CA 0.444 62.674 62.300 -0.117 0.000 1.045 75 V CB 0.321 32.103 31.823 -0.068 0.000 0.974 75 V HN 1.208 nan 8.190 nan 0.000 0.480 76 A N 4.172 126.785 122.820 -0.345 0.000 2.085 76 A HA 0.783 5.104 4.320 0.001 0.000 0.208 76 A C 0.881 178.237 177.584 -0.381 0.000 1.191 76 A CA 0.782 52.432 52.037 -0.645 0.000 0.799 76 A CB 0.271 18.611 19.000 -1.100 0.000 0.877 76 A HN 1.222 nan 8.150 nan 0.000 0.473 77 A N -2.035 120.625 122.820 -0.266 0.000 2.608 77 A HA 0.660 4.981 4.320 0.001 0.000 0.292 77 A C -0.602 176.913 177.584 -0.115 0.000 1.066 77 A CA 0.255 52.188 52.037 -0.174 0.000 0.676 77 A CB 0.699 19.575 19.000 -0.207 0.000 1.277 77 A HN 0.507 nan 8.150 nan 0.000 0.413 78 T N -0.739 113.777 114.554 -0.062 0.000 2.900 78 T HA 0.793 5.144 4.350 0.001 0.000 0.303 78 T C -0.352 174.345 174.700 -0.004 0.000 1.142 78 T CA 0.323 62.411 62.100 -0.021 0.000 1.007 78 T CB 1.693 70.574 68.868 0.023 0.000 1.156 78 T HN 2.251 nan 8.240 nan 0.000 0.490 79 G N 2.336 111.137 108.800 0.002 0.000 2.646 79 G HA2 0.576 4.537 3.960 0.001 0.000 0.291 79 G HA3 0.576 4.537 3.960 0.001 0.000 0.291 79 G C -1.976 172.916 174.900 -0.013 0.000 1.445 79 G CA -0.570 44.533 45.100 0.006 0.000 0.814 79 G HN 0.742 nan 8.290 nan 0.000 0.495 80 N N -0.626 118.058 118.700 -0.026 0.000 2.284 80 N HA 0.653 5.394 4.740 0.001 0.000 0.289 80 N C -1.639 173.831 175.510 -0.067 0.000 1.179 80 N CA -0.642 52.362 53.050 -0.076 0.000 0.774 80 N CB 2.407 40.825 38.487 -0.114 0.000 1.548 80 N HN 0.626 nan 8.380 nan 0.000 0.473 81 I N 2.302 122.820 120.570 -0.086 0.000 2.499 81 I HA 0.476 4.646 4.170 0.001 0.000 0.288 81 I C -1.310 174.747 176.117 -0.101 0.000 1.048 81 I CA -0.747 60.511 61.300 -0.070 0.000 1.062 81 I CB 1.046 39.008 38.000 -0.064 0.000 1.238 81 I HN 0.397 nan 8.210 nan 0.000 0.426 82 I N 8.307 128.814 120.570 -0.105 0.000 2.392 82 I HA 0.396 4.567 4.170 0.001 0.000 0.295 82 I C -0.334 175.724 176.117 -0.098 0.000 0.985 82 I CA -0.445 60.727 61.300 -0.215 0.000 1.221 82 I CB 1.507 39.342 38.000 -0.275 0.000 1.366 82 I HN 0.299 nan 8.210 nan 0.000 0.467 83 I N 5.335 125.803 120.570 -0.171 0.000 2.378 83 I HA 0.396 4.567 4.170 0.001 0.000 0.291 83 I C 0.025 176.086 176.117 -0.093 0.000 0.992 83 I CA -0.516 60.721 61.300 -0.105 0.000 1.154 83 I CB 1.236 39.125 38.000 -0.186 0.000 1.315 83 I HN 0.625 nan 8.210 nan 0.000 0.448 84 E N 5.745 125.948 120.200 0.006 0.000 2.199 84 E HA 0.468 4.819 4.350 0.001 0.000 0.269 84 E C -0.934 175.697 176.600 0.052 0.000 0.899 84 E CA -0.916 55.504 56.400 0.033 0.000 0.772 84 E CB 2.251 32.032 29.700 0.135 0.000 1.155 84 E HN 0.480 nan 8.360 nan 0.000 0.408 85 R N 3.403 123.942 120.500 0.064 0.000 2.265 85 R HA 0.327 4.668 4.340 0.001 0.000 0.319 85 R C -0.784 175.593 176.300 0.129 0.000 1.006 85 R CA -0.170 55.994 56.100 0.106 0.000 0.880 85 R CB 0.808 31.197 30.300 0.149 0.000 1.077 85 R HN 0.410 nan 8.270 nan 0.000 0.454 86 K N 3.593 124.083 120.400 0.150 0.000 2.303 86 K HA 0.403 4.724 4.320 0.001 0.000 0.233 86 K C 0.582 177.263 176.600 0.135 0.000 1.046 86 K CA -0.885 55.489 56.287 0.144 0.000 0.895 86 K CB 1.244 33.850 32.500 0.176 0.000 1.220 86 K HN 0.461 nan 8.250 nan 0.000 0.470 87 I N 1.018 121.652 120.570 0.107 0.000 2.628 87 I HA -0.006 4.164 4.170 0.001 0.000 0.255 87 I C 1.176 177.336 176.117 0.072 0.000 1.119 87 I CA 0.167 61.519 61.300 0.087 0.000 1.448 87 I CB 0.190 38.228 38.000 0.063 0.000 1.133 87 I HN 0.541 nan 8.210 nan 0.000 0.438 88 I N -0.677 119.938 120.570 0.075 0.000 3.045 88 I HA -0.063 4.108 4.170 0.001 0.000 0.288 88 I C 0.756 176.900 176.117 0.044 0.000 1.238 88 I CA -0.023 61.309 61.300 0.053 0.000 1.396 88 I CB -0.144 37.898 38.000 0.071 0.000 1.355 88 I HN 0.318 nan 8.210 nan 0.000 0.601 89 H N 1.765 120.730 119.070 -0.174 0.000 2.770 89 H HA -0.172 4.385 4.556 0.001 0.000 0.309 89 H C -0.269 174.938 175.328 -0.202 0.000 1.206 89 H CA 1.027 56.882 56.048 -0.320 0.000 1.147 89 H CB -1.388 27.874 29.762 -0.833 0.000 1.422 89 H HN 0.877 nan 8.280 nan 0.000 0.420 90 E N -0.219 119.928 120.200 -0.088 0.000 2.230 90 E HA -0.250 4.101 4.350 0.001 0.000 0.206 90 E C 0.138 176.754 176.600 0.028 0.000 1.309 90 E CA 0.637 57.012 56.400 -0.041 0.000 0.697 90 E CB -1.154 28.494 29.700 -0.087 0.000 1.146 90 E HN 0.669 nan 8.360 nan 0.000 0.363 91 L N -2.222 119.039 121.223 0.065 0.000 3.597 91 L HA -0.238 4.102 4.340 0.001 0.000 0.440 91 L C 1.031 177.971 176.870 0.117 0.000 1.277 91 L CA 0.739 55.647 54.840 0.113 0.000 0.852 91 L CB -2.128 40.021 42.059 0.151 0.000 1.708 91 L HN 0.511 nan 8.230 nan 0.000 0.885 92 G N 0.369 109.253 108.800 0.140 0.000 2.636 92 G HA2 0.489 4.450 3.960 0.001 0.000 0.246 92 G HA3 0.489 4.450 3.960 0.001 0.000 0.246 92 G C -0.103 174.958 174.900 0.268 0.000 1.216 92 G CA -0.577 44.656 45.100 0.223 0.000 0.854 92 G HN 0.190 nan 8.290 nan 0.000 0.572 93 L N 0.064 121.450 121.223 0.272 0.000 2.295 93 L HA 0.423 4.763 4.340 0.001 0.000 0.285 93 L C -0.117 176.746 176.870 -0.012 0.000 1.035 93 L CA -0.738 54.170 54.840 0.114 0.000 0.806 93 L CB 1.743 43.831 42.059 0.048 0.000 1.214 93 L HN 0.510 nan 8.230 nan 0.000 0.426 94 C N 2.888 122.129 119.300 -0.098 0.000 2.408 94 C HA 0.825 5.285 4.460 0.001 0.000 0.321 94 C C 0.591 175.416 174.990 -0.275 0.000 1.245 94 C CA -0.432 58.384 59.018 -0.336 0.000 1.523 94 C CB 0.526 28.083 27.740 -0.305 0.000 2.178 94 C HN 0.912 nan 8.230 nan 0.000 0.488 95 G N 3.433 112.019 108.800 -0.357 0.000 2.400 95 G HA2 0.593 4.554 3.960 0.001 0.000 0.301 95 G HA3 0.593 4.554 3.960 0.001 0.000 0.301 95 G C -1.385 173.265 174.900 -0.416 0.000 1.154 95 G CA -0.134 44.810 45.100 -0.260 0.000 0.852 95 G HN 0.895 nan 8.290 nan 0.000 0.511 96 H N 0.668 119.661 119.070 -0.128 0.000 2.800 96 H HA 0.325 4.882 4.556 0.001 0.000 0.322 96 H C -0.094 175.172 175.328 -0.104 0.000 0.979 96 H CA -0.492 55.491 56.048 -0.109 0.000 1.277 96 H CB 1.450 31.150 29.762 -0.104 0.000 1.484 96 H HN 0.318 nan 8.280 nan 0.000 0.512 97 I N 3.368 123.926 120.570 -0.020 0.000 2.441 97 I HA 0.163 4.334 4.170 0.001 0.000 0.287 97 I C -0.025 176.070 176.117 -0.037 0.000 1.049 97 I CA 0.100 61.374 61.300 -0.043 0.000 1.381 97 I CB 0.618 38.575 38.000 -0.071 0.000 1.409 97 I HN 0.522 nan 8.210 nan 0.000 0.523 98 E N 4.390 124.579 120.200 -0.018 0.000 2.408 98 E HA 0.214 4.564 4.350 0.001 0.000 0.275 98 E C -1.145 175.467 176.600 0.020 0.000 0.935 98 E CA -0.655 55.746 56.400 0.001 0.000 0.775 98 E CB 1.775 31.484 29.700 0.016 0.000 1.277 98 E HN 0.487 nan 8.360 nan 0.000 0.455 99 D N 0.909 121.330 120.400 0.036 0.000 2.705 99 D HA -0.154 4.487 4.640 0.001 0.000 0.240 99 D C -0.255 176.073 176.300 0.048 0.000 1.137 99 D CA 0.629 54.661 54.000 0.054 0.000 0.677 99 D CB -0.956 39.895 40.800 0.085 0.000 1.049 99 D HN 0.244 nan 8.370 nan 0.000 0.427 100 I N 0.393 120.992 120.570 0.049 0.000 2.396 100 I HA 0.465 4.636 4.170 0.001 0.000 0.289 100 I C 0.923 177.052 176.117 0.020 0.000 1.056 100 I CA -0.483 60.847 61.300 0.050 0.000 1.365 100 I CB 0.566 38.637 38.000 0.117 0.000 1.407 100 I HN 0.201 nan 8.210 nan 0.000 0.509 101 A N 6.850 129.667 122.820 -0.005 0.000 2.437 101 A HA 0.685 5.005 4.320 0.001 0.000 0.293 101 A C -1.092 176.462 177.584 -0.050 0.000 1.038 101 A CA -0.474 51.548 52.037 -0.024 0.000 0.708 101 A CB 1.502 20.500 19.000 -0.003 0.000 1.251 101 A HN 0.340 nan 8.150 nan 0.000 0.409 102 V N 3.703 123.575 119.914 -0.069 0.000 2.417 102 V HA 0.280 4.401 4.120 0.001 0.000 0.291 102 V C 0.133 176.219 176.094 -0.014 0.000 1.024 102 V CA -1.087 61.170 62.300 -0.071 0.000 0.861 102 V CB 1.668 33.429 31.823 -0.103 0.000 0.985 102 V HN 0.924 nan 8.190 nan 0.000 0.436 103 N N 2.456 121.176 118.700 0.033 0.000 2.345 103 N HA -0.047 4.694 4.740 0.001 0.000 0.243 103 N C 1.570 177.151 175.510 0.119 0.000 1.246 103 N CA 0.708 53.822 53.050 0.107 0.000 0.863 103 N CB 1.199 39.813 38.487 0.213 0.000 1.096 103 N HN 0.890 nan 8.380 nan 0.000 0.446 104 S N 2.647 118.384 115.700 0.062 0.000 2.374 104 S HA -0.159 4.312 4.470 0.001 0.000 0.227 104 S C 1.318 175.924 174.600 0.009 0.000 1.037 104 S CA 0.917 59.130 58.200 0.021 0.000 1.024 104 S CB -0.019 63.183 63.200 0.003 0.000 0.861 104 S HN 0.487 nan 8.310 nan 0.000 0.456 105 K N 0.487 120.886 120.400 -0.001 0.000 2.442 105 K HA 0.053 4.373 4.320 0.001 0.000 0.198 105 K C 0.827 177.286 176.600 -0.235 0.000 1.042 105 K CA 0.842 57.048 56.287 -0.133 0.000 0.958 105 K CB -0.392 31.978 32.500 -0.217 0.000 0.766 105 K HN 0.650 nan 8.250 nan 0.000 0.474 106 Y N 0.871 121.174 120.300 0.004 0.000 2.458 106 Y HA 0.157 4.707 4.550 0.001 0.000 0.256 106 Y C 0.653 176.538 175.900 -0.026 0.000 1.159 106 Y CA -0.375 57.735 58.100 0.017 0.000 1.261 106 Y CB 0.417 38.890 38.460 0.021 0.000 1.119 106 Y HN 0.004 nan 8.280 nan 0.000 0.524 107 Q N -0.275 119.563 119.800 0.063 0.000 2.368 107 Q HA 0.362 4.703 4.340 0.001 0.000 0.237 107 Q C 1.122 177.110 176.000 -0.020 0.000 0.987 107 Q CA 0.620 56.415 55.803 -0.014 0.000 0.896 107 Q CB 0.756 29.462 28.738 -0.053 0.000 1.241 107 Q HN 0.527 nan 8.270 nan 0.000 0.485 108 G N 0.971 109.744 108.800 -0.045 0.000 2.143 108 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 108 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 108 G C 0.276 175.182 174.900 0.010 0.000 0.991 108 G CA 0.751 45.838 45.100 -0.023 0.000 0.689 108 G HN 0.716 nan 8.290 nan 0.000 0.522 109 Q N -1.727 118.091 119.800 0.030 0.000 2.112 109 Q HA 0.495 4.836 4.340 0.001 0.000 0.222 109 Q C 1.372 177.413 176.000 0.068 0.000 0.798 109 Q CA 0.288 56.129 55.803 0.064 0.000 1.060 109 Q CB 0.805 29.609 28.738 0.110 0.000 1.184 109 Q HN 1.605 nan 8.270 nan 0.000 0.475 110 G N 1.315 110.141 108.800 0.045 0.000 2.175 110 G HA2 -0.301 3.660 3.960 0.001 0.000 0.244 110 G HA3 -0.301 3.660 3.960 0.001 0.000 0.244 110 G C 0.438 175.343 174.900 0.009 0.000 0.982 110 G CA 0.338 45.468 45.100 0.050 0.000 0.641 110 G HN 0.326 nan 8.290 nan 0.000 0.527 111 L N 1.441 122.631 121.223 -0.055 0.000 2.109 111 L HA 0.355 4.696 4.340 0.001 0.000 0.207 111 L C 2.686 179.491 176.870 -0.108 0.000 1.086 111 L CA 3.141 57.868 54.840 -0.188 0.000 0.760 111 L CB -0.904 40.961 42.059 -0.324 0.000 0.910 111 L HN 0.311 nan 8.230 nan 0.000 0.437 112 G N -0.828 107.946 108.800 -0.043 0.000 2.418 112 G HA2 -0.334 3.627 3.960 0.001 0.000 0.217 112 G HA3 -0.334 3.627 3.960 0.001 0.000 0.217 112 G C 1.724 176.793 174.900 0.281 0.000 1.158 112 G CA 0.876 46.014 45.100 0.063 0.000 0.771 112 G HN 0.409 nan 8.290 nan 0.000 0.545 113 K N -0.009 120.559 120.400 0.281 0.000 2.057 113 K HA 0.046 4.367 4.320 0.001 0.000 0.207 113 K C 2.515 179.138 176.600 0.039 0.000 1.049 113 K CA 0.811 57.161 56.287 0.106 0.000 0.931 113 K CB -0.261 32.280 32.500 0.069 0.000 0.714 113 K HN 0.335 nan 8.250 nan 0.000 0.440 114 L N 0.819 122.051 121.223 0.015 0.000 2.083 114 L HA -0.200 4.141 4.340 0.001 0.000 0.209 114 L C 2.505 179.364 176.870 -0.018 0.000 1.083 114 L CA 0.538 55.370 54.840 -0.014 0.000 0.752 114 L CB -0.474 41.551 42.059 -0.057 0.000 0.899 114 L HN 0.279 nan 8.230 nan 0.000 0.433 115 L N -0.081 121.127 121.223 -0.025 0.000 2.027 115 L HA -0.190 4.150 4.340 0.001 0.000 0.206 115 L C 2.392 179.272 176.870 0.017 0.000 1.074 115 L CA 1.759 56.586 54.840 -0.022 0.000 0.745 115 L CB -0.454 41.586 42.059 -0.032 0.000 0.898 115 L HN 0.050 nan 8.230 nan 0.000 0.433 116 I N 0.060 120.664 120.570 0.058 0.000 2.226 116 I HA -0.253 3.917 4.170 0.001 0.000 0.245 116 I C 2.126 178.284 176.117 0.067 0.000 1.100 116 I CA 1.243 62.590 61.300 0.079 0.000 1.374 116 I CB -1.499 36.548 38.000 0.079 0.000 1.057 116 I HN 0.325 nan 8.210 nan 0.000 0.413 117 D N 0.493 120.918 120.400 0.043 0.000 2.144 117 D HA -0.169 4.472 4.640 0.001 0.000 0.199 117 D C 2.249 178.552 176.300 0.005 0.000 0.984 117 D CA 0.917 54.936 54.000 0.032 0.000 0.834 117 D CB -0.145 40.668 40.800 0.022 0.000 0.955 117 D HN 0.351 nan 8.370 nan 0.000 0.465 118 Q N 0.133 119.930 119.800 -0.005 0.000 2.079 118 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 118 Q C 2.639 178.609 176.000 -0.050 0.000 0.974 118 Q CA 0.502 56.290 55.803 -0.024 0.000 0.840 118 Q CB -0.291 28.433 28.738 -0.022 0.000 0.898 118 Q HN 0.390 nan 8.270 nan 0.000 0.430 119 L N -0.242 120.956 121.223 -0.041 0.000 2.056 119 L HA -0.141 4.200 4.340 0.001 0.000 0.207 119 L C 2.453 179.250 176.870 -0.121 0.000 1.078 119 L CA 0.625 55.425 54.840 -0.066 0.000 0.749 119 L CB -0.526 41.513 42.059 -0.034 0.000 0.901 119 L HN 0.006 nan 8.230 nan 0.000 0.433 120 V N -0.458 119.390 119.914 -0.110 0.000 2.343 120 V HA -0.294 3.826 4.120 0.001 0.000 0.247 120 V C 2.565 178.495 176.094 -0.273 0.000 1.051 120 V CA 2.380 64.521 62.300 -0.265 0.000 1.036 120 V CB -0.707 31.020 31.823 -0.158 0.000 0.654 120 V HN 0.481 nan 8.190 nan 0.000 0.451 121 T N 0.149 114.640 114.554 -0.104 0.000 2.746 121 T HA -0.125 4.226 4.350 0.001 0.000 0.267 121 T C 1.817 176.440 174.700 -0.128 0.000 1.039 121 T CA 1.709 63.780 62.100 -0.048 0.000 1.142 121 T CB -0.279 68.572 68.868 -0.028 0.000 0.866 121 T HN 0.339 nan 8.240 nan 0.000 0.444 122 I N 1.111 121.565 120.570 -0.193 0.000 2.163 122 I HA -0.153 4.017 4.170 0.001 0.000 0.243 122 I C 2.863 178.746 176.117 -0.390 0.000 1.085 122 I CA 1.432 62.531 61.300 -0.335 0.000 1.347 122 I CB -0.697 37.139 38.000 -0.274 0.000 1.044 122 I HN 0.320 nan 8.210 nan 0.000 0.408 123 G N 0.478 109.130 108.800 -0.247 0.000 2.421 123 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 123 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 123 G C 1.429 176.296 174.900 -0.055 0.000 1.171 123 G CA 0.466 45.474 45.100 -0.152 0.000 0.775 123 G HN 0.192 nan 8.290 nan 0.000 0.543 124 F N 1.622 121.528 119.950 -0.072 0.000 2.234 124 F HA 0.071 4.598 4.527 0.001 0.000 0.299 124 F C 2.233 178.003 175.800 -0.049 0.000 1.087 124 F CA 0.475 58.439 58.000 -0.060 0.000 1.340 124 F CB -0.360 38.595 39.000 -0.075 0.000 1.031 124 F HN 0.096 nan 8.300 nan 0.000 0.500 125 D N -1.387 119.054 120.400 0.069 0.000 2.219 125 D HA -0.166 4.475 4.640 0.001 0.000 0.205 125 D C 1.939 178.269 176.300 0.051 0.000 0.970 125 D CA 1.033 55.031 54.000 -0.003 0.000 0.851 125 D CB -0.351 40.378 40.800 -0.119 0.000 0.943 125 D HN 0.236 nan 8.370 nan 0.000 0.488 126 Y N -0.081 120.230 120.300 0.017 0.000 2.516 126 Y HA 0.208 4.759 4.550 0.001 0.000 0.291 126 Y C 2.005 177.907 175.900 0.003 0.000 1.131 126 Y CA 0.666 58.761 58.100 -0.009 0.000 1.281 126 Y CB 0.078 38.517 38.460 -0.034 0.000 1.013 126 Y HN 0.061 nan 8.280 nan 0.000 0.554 127 G N -1.556 107.366 108.800 0.203 0.000 2.154 127 G HA2 -0.240 3.721 3.960 0.001 0.000 0.186 127 G HA3 -0.240 3.721 3.960 0.001 0.000 0.186 127 G C -0.025 174.972 174.900 0.163 0.000 1.000 127 G CA -0.373 44.814 45.100 0.145 0.000 0.664 127 G HN 0.203 nan 8.290 nan 0.000 0.513 128 C N 1.122 120.534 119.300 0.188 0.000 2.642 128 C HA 0.358 4.819 4.460 0.001 0.000 0.420 128 C C 1.986 177.083 174.990 0.179 0.000 1.349 128 C CA 0.708 59.795 59.018 0.116 0.000 1.821 128 C CB -1.037 26.699 27.740 -0.006 0.000 2.637 128 C HN 0.617 nan 8.230 nan 0.000 0.605 129 Y N 1.729 122.028 120.300 -0.003 0.000 2.475 129 Y HA 0.187 4.737 4.550 0.001 0.000 0.289 129 Y C 0.716 176.604 175.900 -0.020 0.000 1.121 129 Y CA 0.372 58.412 58.100 -0.099 0.000 1.257 129 Y CB -0.300 37.885 38.460 -0.459 0.000 1.026 129 Y HN 0.701 nan 8.280 nan 0.000 0.555 130 K N 0.093 120.202 120.400 -0.485 0.000 2.579 130 K HA 0.636 4.957 4.320 0.001 0.000 0.284 130 K C -1.865 174.526 176.600 -0.348 0.000 0.990 130 K CA -0.858 55.254 56.287 -0.293 0.000 0.880 130 K CB 1.720 33.966 32.500 -0.424 0.000 1.488 130 K HN 0.123 nan 8.250 nan 0.000 0.425 131 I N 2.511 122.912 120.570 -0.281 0.000 2.533 131 I HA 0.471 4.642 4.170 0.001 0.000 0.290 131 I C -0.507 175.526 176.117 -0.141 0.000 1.056 131 I CA -1.022 60.094 61.300 -0.306 0.000 1.057 131 I CB 1.957 39.715 38.000 -0.403 0.000 1.240 131 I HN 0.681 nan 8.210 nan 0.000 0.423 132 I N 4.566 125.033 120.570 -0.171 0.000 3.002 132 I HA 0.866 5.036 4.170 0.001 0.000 0.310 132 I C -1.446 174.626 176.117 -0.075 0.000 1.087 132 I CA -0.976 60.284 61.300 -0.066 0.000 1.017 132 I CB 2.264 40.181 38.000 -0.138 0.000 1.226 132 I HN 0.503 nan 8.210 nan 0.000 0.443 133 L N 0.006 121.161 121.223 -0.112 0.000 2.720 133 L HA 0.732 5.073 4.340 0.001 0.000 0.261 133 L C -1.802 174.937 176.870 -0.218 0.000 1.046 133 L CA -0.550 54.163 54.840 -0.211 0.000 0.886 133 L CB 1.803 43.601 42.059 -0.435 0.000 1.493 133 L HN 0.501 nan 8.230 nan 0.000 0.407 134 D N 0.447 120.730 120.400 -0.195 0.000 2.350 134 D HA 0.739 5.379 4.640 0.001 0.000 0.245 134 D C -0.955 175.241 176.300 -0.172 0.000 1.036 134 D CA 0.010 53.923 54.000 -0.145 0.000 0.848 134 D CB 2.332 43.094 40.800 -0.063 0.000 1.307 134 D HN 1.044 nan 8.370 nan 0.000 0.469 135 C N -0.355 118.874 119.300 -0.119 0.000 3.241 135 C HA 0.612 5.073 4.460 0.001 0.000 0.312 135 C C -0.330 174.675 174.990 0.025 0.000 1.350 135 C CA -0.984 58.015 59.018 -0.032 0.000 1.415 135 C CB 1.313 29.058 27.740 0.008 0.000 1.770 135 C HN 0.611 nan 8.230 nan 0.000 0.466 136 D N 0.155 120.591 120.400 0.060 0.000 2.339 136 D HA 0.275 4.915 4.640 0.001 0.000 0.245 136 D C 1.129 177.468 176.300 0.065 0.000 1.115 136 D CA 0.161 54.191 54.000 0.049 0.000 0.917 136 D CB 1.109 41.935 40.800 0.043 0.000 1.192 136 D HN 0.760 nan 8.370 nan 0.000 0.428 137 E N 1.449 121.678 120.200 0.048 0.000 2.171 137 E HA -0.265 4.085 4.350 0.001 0.000 0.197 137 E C 1.611 178.248 176.600 0.062 0.000 0.997 137 E CA 1.694 58.125 56.400 0.052 0.000 0.810 137 E CB -0.035 29.687 29.700 0.037 0.000 0.738 137 E HN 0.561 nan 8.360 nan 0.000 0.467 138 K N -0.674 119.758 120.400 0.053 0.000 2.362 138 K HA -0.072 4.249 4.320 0.001 0.000 0.200 138 K C 0.891 177.530 176.600 0.065 0.000 1.046 138 K CA 1.337 57.652 56.287 0.046 0.000 0.952 138 K CB 0.054 32.569 32.500 0.026 0.000 0.753 138 K HN -0.005 nan 8.250 nan 0.000 0.466 139 N N 0.557 119.324 118.700 0.111 0.000 2.205 139 N HA 0.042 4.783 4.740 0.001 0.000 0.201 139 N C 1.343 177.015 175.510 0.271 0.000 1.128 139 N CA 0.083 53.239 53.050 0.177 0.000 0.867 139 N CB 0.610 39.245 38.487 0.246 0.000 0.996 139 N HN -0.035 nan 8.380 nan 0.000 0.503 140 V N 1.700 121.734 119.914 0.199 0.000 2.324 140 V HA -0.266 3.855 4.120 0.001 0.000 0.250 140 V C 2.160 178.348 176.094 0.157 0.000 1.060 140 V CA 1.646 64.058 62.300 0.187 0.000 1.042 140 V CB -0.249 31.640 31.823 0.111 0.000 0.650 140 V HN 0.325 nan 8.190 nan 0.000 0.450 141 K N -0.856 119.614 120.400 0.116 0.000 2.097 141 K HA -0.175 4.146 4.320 0.001 0.000 0.205 141 K C 2.120 178.760 176.600 0.067 0.000 1.050 141 K CA 1.636 57.972 56.287 0.082 0.000 0.938 141 K CB -0.408 32.133 32.500 0.068 0.000 0.718 141 K HN 0.491 nan 8.250 nan 0.000 0.442 142 F N 1.275 121.173 119.950 -0.086 0.000 2.069 142 F HA -0.242 4.285 4.527 0.001 0.000 0.298 142 F C 1.852 177.496 175.800 -0.260 0.000 1.113 142 F CA 1.444 59.312 58.000 -0.220 0.000 1.214 142 F CB -0.656 38.116 39.000 -0.380 0.000 0.978 142 F HN -0.044 nan 8.300 nan 0.000 0.474 143 Y N 0.660 120.803 120.300 -0.261 0.000 2.352 143 Y HA -0.122 4.429 4.550 0.001 0.000 0.292 143 Y C 2.395 178.209 175.900 -0.144 0.000 1.136 143 Y CA 1.419 59.278 58.100 -0.402 0.000 1.227 143 Y CB -0.518 37.743 38.460 -0.331 0.000 0.991 143 Y HN 0.212 nan 8.280 nan 0.000 0.545 144 E N 0.067 120.299 120.200 0.054 0.000 2.106 144 E HA -0.157 4.194 4.350 0.001 0.000 0.192 144 E C 1.961 178.568 176.600 0.012 0.000 0.984 144 E CA 0.670 57.114 56.400 0.073 0.000 0.806 144 E CB -0.001 29.736 29.700 0.062 0.000 0.750 144 E HN 0.277 nan 8.360 nan 0.000 0.458 145 K N 0.257 120.617 120.400 -0.067 0.000 2.209 145 K HA -0.077 4.243 4.320 0.001 0.000 0.204 145 K C 1.796 178.336 176.600 -0.101 0.000 1.048 145 K CA 0.664 56.904 56.287 -0.079 0.000 0.940 145 K CB -0.233 32.210 32.500 -0.095 0.000 0.729 145 K HN 0.222 nan 8.250 nan 0.000 0.451 146 C N 0.273 119.480 119.300 -0.155 0.000 2.613 146 C HA 0.195 4.656 4.460 0.001 0.000 0.273 146 C C 1.501 176.576 174.990 0.142 0.000 1.304 146 C CA 0.329 59.317 59.018 -0.050 0.000 1.702 146 C CB -1.043 26.605 27.740 -0.152 0.000 1.792 146 C HN 0.708 nan 8.230 nan 0.000 0.588 147 G N -0.179 108.682 108.800 0.102 0.000 2.175 147 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 147 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 147 G C -0.084 174.811 174.900 -0.007 0.000 0.982 147 G CA -0.368 44.751 45.100 0.032 0.000 0.641 147 G HN 0.393 nan 8.290 nan 0.000 0.527 148 F N 1.925 121.868 119.950 -0.011 0.000 2.370 148 F HA 0.683 5.211 4.527 0.001 0.000 0.324 148 F C 1.059 176.861 175.800 0.003 0.000 1.116 148 F CA -0.010 57.989 58.000 -0.002 0.000 1.123 148 F CB 1.780 40.782 39.000 0.002 0.000 1.238 148 F HN 0.311 nan 8.300 nan 0.000 0.536 149 S N 0.740 116.542 115.700 0.170 0.000 2.599 149 S HA 0.374 4.844 4.470 0.001 0.000 0.287 149 S C -0.903 173.755 174.600 0.096 0.000 1.105 149 S CA -1.213 57.048 58.200 0.102 0.000 0.899 149 S CB 1.666 64.894 63.200 0.047 0.000 1.100 149 S HN 0.611 nan 8.310 nan 0.000 0.482 150 N N 0.503 119.245 118.700 0.070 0.000 2.483 150 N HA 0.235 4.976 4.740 0.001 0.000 0.264 150 N C 0.429 175.963 175.510 0.041 0.000 1.197 150 N CA 0.408 53.489 53.050 0.053 0.000 0.927 150 N CB 1.238 39.751 38.487 0.043 0.000 1.065 150 N HN 0.843 nan 8.380 nan 0.000 0.461 151 A N 2.206 125.047 122.820 0.035 0.000 2.456 151 A HA 0.497 4.818 4.320 0.001 0.000 0.237 151 A C 0.714 178.312 177.584 0.023 0.000 1.217 151 A CA 0.687 52.741 52.037 0.028 0.000 0.962 151 A CB 0.162 19.178 19.000 0.027 0.000 1.079 151 A HN 0.853 nan 8.150 nan 0.000 0.536 152 G N -1.553 107.260 108.800 0.021 0.000 2.367 152 G HA2 0.413 4.374 3.960 0.001 0.000 0.272 152 G HA3 0.413 4.374 3.960 0.001 0.000 0.272 152 G C -1.736 173.173 174.900 0.015 0.000 1.271 152 G CA 0.126 45.237 45.100 0.018 0.000 0.893 152 G HN 0.583 nan 8.290 nan 0.000 0.485 153 V N 0.908 120.830 119.914 0.014 0.000 2.495 153 V HA 0.597 4.718 4.120 0.001 0.000 0.298 153 V C 0.040 176.140 176.094 0.010 0.000 1.031 153 V CA -0.627 61.680 62.300 0.012 0.000 0.871 153 V CB 1.616 33.447 31.823 0.014 0.000 0.988 153 V HN 0.794 nan 8.190 nan 0.000 0.432 154 E N 4.930 125.134 120.200 0.006 0.000 2.229 154 E HA 0.424 4.775 4.350 0.001 0.000 0.283 154 E C -1.121 175.484 176.600 0.008 0.000 1.030 154 E CA -0.623 55.781 56.400 0.006 0.000 0.836 154 E CB 0.870 30.569 29.700 -0.002 0.000 1.068 154 E HN 0.460 nan 8.360 nan 0.000 0.401 155 M N 3.337 122.944 119.600 0.011 0.000 2.528 155 M HA 0.283 4.763 4.480 0.001 0.000 0.321 155 M C -0.428 175.878 176.300 0.010 0.000 1.153 155 M CA -0.642 54.664 55.300 0.011 0.000 0.951 155 M CB 1.546 34.153 32.600 0.012 0.000 1.705 155 M HN 0.621 nan 8.290 nan 0.000 0.451 156 Q N 1.587 121.393 119.800 0.010 0.000 2.456 156 Q HA 0.877 5.218 4.340 0.001 0.000 0.284 156 Q C -1.895 174.111 176.000 0.010 0.000 1.061 156 Q CA -0.917 54.892 55.803 0.010 0.000 0.799 156 Q CB 3.292 32.036 28.738 0.010 0.000 1.445 156 Q HN 0.788 nan 8.270 nan 0.000 0.411 157 I N 0.750 121.326 120.570 0.010 0.000 2.619 157 I HA 0.529 4.700 4.170 0.001 0.000 0.292 157 I C -1.342 174.782 176.117 0.010 0.000 1.100 157 I CA -0.899 60.407 61.300 0.010 0.000 1.043 157 I CB 1.862 39.867 38.000 0.009 0.000 1.239 157 I HN 0.649 nan 8.210 nan 0.000 0.420 158 R N 5.940 126.446 120.500 0.010 0.000 2.532 158 R HA 0.404 4.744 4.340 0.001 0.000 0.295 158 R C -0.587 175.718 176.300 0.010 0.000 0.968 158 R CA -0.818 55.288 56.100 0.011 0.000 0.916 158 R CB 2.197 32.503 30.300 0.011 0.000 1.124 158 R HN 0.620 nan 8.270 nan 0.000 0.463 159 K N 0.000 120.406 120.400 0.010 0.000 2.780 159 K HA 0.000 4.321 4.320 0.001 0.000 0.191 159 K CA 0.000 56.292 56.287 0.009 0.000 0.838 159 K CB 0.000 32.505 32.500 0.009 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543