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_C DATA FIRST_RESID 0 DATA SEQUENCE SMSLPDGFYI RRMEEGDLEQ VTETLKVLTT VGTITPESFC KLIKYWNEAT DATA SEQUENCE VWNXXXXXKI MQYNPMVIVD KRTETVAATG NIIIERKIIH ELGLCGHIED DATA SEQUENCE IAVNSKYQGQ GLGKLLIDQL VTIGFDYGCY KIILDCDEKN VKFYEKCGFS DATA SEQUENCE NAGVEMQIR 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 0.000 174.643 174.600 0.072 0.000 1.055 0 S CA 0.000 58.247 58.200 0.078 0.000 1.107 0 S CB 0.000 63.260 63.200 0.100 0.000 0.593 1 M N 2.156 121.838 119.600 0.137 0.000 2.238 1 M HA 0.510 4.990 4.480 -0.000 0.000 0.278 1 M C -1.692 174.704 176.300 0.159 0.000 1.040 1 M CA 0.008 55.371 55.300 0.105 0.000 0.969 1 M CB 1.908 34.554 32.600 0.076 0.000 1.694 1 M HN 0.037 nan 8.290 nan 0.000 0.472 2 S N 4.465 120.234 115.700 0.116 0.000 2.580 2 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 2 S C -0.474 174.206 174.600 0.134 0.000 1.329 2 S CA -0.388 57.899 58.200 0.146 0.000 1.036 2 S CB 0.602 63.855 63.200 0.088 0.000 0.919 2 S HN 0.607 nan 8.310 nan 0.000 0.515 3 L N 3.345 124.671 121.223 0.171 0.000 2.279 3 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 3 L C -2.099 174.874 176.870 0.171 0.000 1.019 3 L CA -2.516 52.413 54.840 0.150 0.000 0.823 3 L CB 1.395 43.544 42.059 0.150 0.000 1.358 3 L HN 0.404 nan 8.230 nan 0.000 0.432 4 P HA 0.077 nan 4.420 nan 0.000 0.272 4 P C -0.933 176.503 177.300 0.227 0.000 1.223 4 P CA 0.114 63.303 63.100 0.149 0.000 0.784 4 P CB 0.509 32.275 31.700 0.110 0.000 0.923 5 D N 0.635 121.124 120.400 0.148 0.000 2.870 5 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 5 D C 0.925 177.219 176.300 -0.011 0.000 1.147 5 D CA 1.962 56.032 54.000 0.117 0.000 0.757 5 D CB -1.920 38.993 40.800 0.189 0.000 1.091 5 D HN 0.873 nan 8.370 nan 0.000 0.429 6 G N -1.049 107.736 108.800 -0.024 0.000 2.171 6 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.238 6 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.238 6 G C -0.059 174.645 174.900 -0.326 0.000 1.039 6 G CA 0.078 45.076 45.100 -0.170 0.000 0.759 6 G HN 0.387 nan 8.290 nan 0.000 0.501 7 F N -0.676 119.324 119.950 0.084 0.000 2.593 7 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 7 F C 0.244 176.129 175.800 0.142 0.000 1.060 7 F CA -1.221 56.813 58.000 0.058 0.000 0.940 7 F CB 1.690 40.685 39.000 -0.008 0.000 1.268 7 F HN 0.317 nan 8.300 nan 0.000 0.475 8 Y N 0.171 120.593 120.300 0.204 0.000 2.644 8 Y HA 0.818 5.368 4.550 -0.000 0.000 0.338 8 Y C -1.887 174.062 175.900 0.082 0.000 1.119 8 Y CA -1.768 56.398 58.100 0.111 0.000 1.060 8 Y CB 1.408 39.907 38.460 0.066 0.000 1.294 8 Y HN 0.628 nan 8.280 nan 0.000 0.472 9 I N 2.864 123.499 120.570 0.109 0.000 2.569 9 I HA 0.734 4.904 4.170 -0.000 0.000 0.296 9 I C -1.186 174.998 176.117 0.111 0.000 1.028 9 I CA -0.998 60.297 61.300 -0.010 0.000 1.082 9 I CB 1.643 39.644 38.000 0.002 0.000 1.264 9 I HN 1.015 nan 8.210 nan 0.000 0.429 10 R N 4.864 125.394 120.500 0.050 0.000 2.733 10 R HA 0.532 4.872 4.340 -0.000 0.000 0.272 10 R C -1.387 174.953 176.300 0.067 0.000 1.029 10 R CA -1.123 55.045 56.100 0.113 0.000 0.888 10 R CB 0.947 31.384 30.300 0.230 0.000 1.251 10 R HN 0.480 nan 8.270 nan 0.000 0.464 11 R N 0.887 121.432 120.500 0.075 0.000 2.643 11 R HA 0.123 4.463 4.340 -0.000 0.000 0.270 11 R C 0.216 176.573 176.300 0.095 0.000 1.061 11 R CA -0.234 55.908 56.100 0.070 0.000 1.107 11 R CB 0.571 30.913 30.300 0.071 0.000 0.999 11 R HN 0.538 nan 8.270 nan 0.000 0.460 12 M N 2.188 121.858 119.600 0.116 0.000 2.249 12 M HA -0.019 4.460 4.480 -0.000 0.000 0.340 12 M C -0.450 175.946 176.300 0.161 0.000 1.166 12 M CA 1.207 56.606 55.300 0.166 0.000 1.115 12 M CB 0.459 33.212 32.600 0.254 0.000 1.606 12 M HN 0.509 nan 8.290 nan 0.000 0.448 13 E N 1.740 122.044 120.200 0.172 0.000 2.320 13 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 13 E C 0.466 177.196 176.600 0.216 0.000 0.923 13 E CA -0.757 55.730 56.400 0.146 0.000 0.796 13 E CB 1.204 30.979 29.700 0.125 0.000 1.262 13 E HN 0.636 nan 8.360 nan 0.000 0.428 14 E N 0.711 121.006 120.200 0.158 0.000 2.118 14 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 14 E C 1.531 178.319 176.600 0.313 0.000 0.992 14 E CA 1.390 57.937 56.400 0.246 0.000 0.804 14 E CB -0.466 29.307 29.700 0.122 0.000 0.741 14 E HN 0.716 nan 8.360 nan 0.000 0.458 15 G N 1.241 110.151 108.800 0.182 0.000 2.848 15 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.208 15 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.208 15 G C 0.666 175.620 174.900 0.090 0.000 1.152 15 G CA 0.208 45.378 45.100 0.116 0.000 0.789 15 G HN 0.089 nan 8.290 nan 0.000 0.531 16 D N -0.029 120.459 120.400 0.147 0.000 2.339 16 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 16 D C 2.227 178.481 176.300 -0.076 0.000 1.050 16 D CA -0.346 53.702 54.000 0.079 0.000 0.856 16 D CB 0.471 41.365 40.800 0.157 0.000 0.922 16 D HN 0.220 nan 8.370 nan 0.000 0.518 17 L N 1.664 122.707 121.223 -0.301 0.000 1.978 17 L HA -0.249 4.090 4.340 -0.000 0.000 0.218 17 L C 1.891 178.542 176.870 -0.366 0.000 1.075 17 L CA 1.981 56.376 54.840 -0.742 0.000 0.767 17 L CB -0.398 41.127 42.059 -0.890 0.000 0.890 17 L HN -0.035 nan 8.230 nan 0.000 0.434 18 E N -1.037 119.038 120.200 -0.209 0.000 2.051 18 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 18 E C 2.125 178.676 176.600 -0.082 0.000 0.991 18 E CA 1.571 57.896 56.400 -0.125 0.000 0.799 18 E CB -0.232 29.422 29.700 -0.076 0.000 0.748 18 E HN 0.690 nan 8.360 nan 0.000 0.449 19 Q N 0.373 120.138 119.800 -0.059 0.000 2.119 19 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 19 Q C 2.437 178.422 176.000 -0.025 0.000 0.972 19 Q CA 0.957 56.745 55.803 -0.026 0.000 0.847 19 Q CB 0.012 28.744 28.738 -0.009 0.000 0.903 19 Q HN 0.164 nan 8.270 nan 0.000 0.433 20 V N 0.697 120.589 119.914 -0.036 0.000 2.358 20 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 20 V C 2.228 178.312 176.094 -0.017 0.000 1.047 20 V CA 2.011 64.309 62.300 -0.003 0.000 1.035 20 V CB -0.707 31.146 31.823 0.050 0.000 0.658 20 V HN 0.393 nan 8.190 nan 0.000 0.452 21 T N -0.330 114.183 114.554 -0.068 0.000 2.720 21 T HA -0.247 4.102 4.350 -0.000 0.000 0.268 21 T C 1.924 176.610 174.700 -0.024 0.000 1.037 21 T CA 1.934 64.001 62.100 -0.054 0.000 1.144 21 T CB -0.223 68.589 68.868 -0.093 0.000 0.864 21 T HN 0.526 nan 8.240 nan 0.000 0.444 22 E N 0.931 121.118 120.200 -0.022 0.000 2.077 22 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 22 E C 2.262 178.868 176.600 0.010 0.000 0.989 22 E CA 1.714 58.113 56.400 -0.003 0.000 0.800 22 E CB -0.721 28.983 29.700 0.005 0.000 0.746 22 E HN 0.386 nan 8.360 nan 0.000 0.452 23 T N 0.700 115.260 114.554 0.010 0.000 2.777 23 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 23 T C 1.764 176.472 174.700 0.014 0.000 1.040 23 T CA 1.183 63.291 62.100 0.014 0.000 1.141 23 T CB -0.251 68.618 68.868 0.001 0.000 0.868 23 T HN 0.134 nan 8.240 nan 0.000 0.444 24 L N 0.608 121.842 121.223 0.019 0.000 2.353 24 L HA -0.041 4.299 4.340 -0.000 0.000 0.220 24 L C 2.430 179.311 176.870 0.019 0.000 1.133 24 L CA 0.943 55.800 54.840 0.027 0.000 0.798 24 L CB -0.421 41.665 42.059 0.045 0.000 0.922 24 L HN 0.250 nan 8.230 nan 0.000 0.445 25 K N -0.080 120.327 120.400 0.011 0.000 2.160 25 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 25 K C 1.964 178.567 176.600 0.006 0.000 1.047 25 K CA 1.709 58.000 56.287 0.008 0.000 0.930 25 K CB -0.314 32.188 32.500 0.004 0.000 0.720 25 K HN 0.372 nan 8.250 nan 0.000 0.450 26 V N -0.800 119.117 119.914 0.004 0.000 2.913 26 V HA -0.123 3.997 4.120 -0.000 0.000 0.260 26 V C 1.774 177.867 176.094 -0.003 0.000 1.098 26 V CA 1.117 63.415 62.300 -0.003 0.000 1.121 26 V CB -0.415 31.401 31.823 -0.011 0.000 0.714 26 V HN 0.139 nan 8.190 nan 0.000 0.487 27 L N 0.151 121.378 121.223 0.006 0.000 2.276 27 L HA 0.492 4.832 4.340 -0.000 0.000 0.194 27 L C 0.896 177.776 176.870 0.017 0.000 1.099 27 L CA 1.781 56.628 54.840 0.012 0.000 0.800 27 L CB 0.411 42.483 42.059 0.022 0.000 0.994 27 L HN 0.430 nan 8.230 nan 0.000 0.475 28 T N -0.909 113.658 114.554 0.022 0.000 2.853 28 T HA 0.338 4.688 4.350 -0.000 0.000 0.311 28 T C -0.905 173.807 174.700 0.021 0.000 1.307 28 T CA -0.523 61.591 62.100 0.023 0.000 1.019 28 T CB 1.609 70.496 68.868 0.032 0.000 1.264 28 T HN 0.090 nan 8.240 nan 0.000 0.497 29 T N 1.740 116.305 114.554 0.017 0.000 2.888 29 T HA 0.219 4.569 4.350 -0.000 0.000 0.301 29 T C 1.353 176.063 174.700 0.017 0.000 1.001 29 T CA -0.343 61.764 62.100 0.013 0.000 1.147 29 T CB 0.793 69.666 68.868 0.009 0.000 0.931 29 T HN 0.354 nan 8.240 nan 0.000 0.541 30 V N 2.186 122.107 119.914 0.012 0.000 2.672 30 V HA 0.362 4.481 4.120 -0.000 0.000 0.242 30 V C 1.581 177.677 176.094 0.003 0.000 1.059 30 V CA 1.279 63.587 62.300 0.013 0.000 1.081 30 V CB -1.243 30.581 31.823 0.003 0.000 0.752 30 V HN 1.377 nan 8.190 nan 0.000 0.472 31 G N -0.436 108.361 108.800 -0.005 0.000 2.725 31 G HA2 0.037 3.997 3.960 -0.000 0.000 0.220 31 G HA3 0.037 3.997 3.960 -0.000 0.000 0.220 31 G C 0.040 174.928 174.900 -0.019 0.000 1.357 31 G CA -0.207 44.888 45.100 -0.009 0.000 0.866 31 G HN 0.908 nan 8.290 nan 0.000 0.548 32 T N -0.006 114.537 114.554 -0.018 0.000 2.752 32 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 32 T C 0.483 175.169 174.700 -0.024 0.000 0.923 32 T CA 0.327 62.412 62.100 -0.024 0.000 1.112 32 T CB -0.167 nan 68.868 nan 0.000 0.884 32 T HN 0.907 nan 8.240 nan 0.000 0.525 33 I N 3.876 124.424 120.570 -0.037 0.000 2.418 33 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 33 I C 0.946 177.045 176.117 -0.029 0.000 1.008 33 I CA -1.043 60.240 61.300 -0.028 0.000 1.104 33 I CB 2.141 40.122 38.000 -0.032 0.000 1.264 33 I HN 0.728 nan 8.210 nan 0.000 0.438 34 T N 2.805 117.355 114.554 -0.008 0.000 2.901 34 T HA 0.188 4.538 4.350 -0.000 0.000 0.301 34 T C -1.892 172.821 174.700 0.022 0.000 1.012 34 T CA -1.283 60.816 62.100 -0.003 0.000 1.135 34 T CB 1.156 70.024 68.868 -0.001 0.000 0.936 34 T HN 0.307 nan 8.240 nan 0.000 0.539 35 P HA -0.163 nan 4.420 nan 0.000 0.216 35 P C 1.458 178.807 177.300 0.082 0.000 1.150 35 P CA 1.480 64.609 63.100 0.049 0.000 0.843 35 P CB 0.068 31.781 31.700 0.021 0.000 0.787 36 E N -0.822 119.403 120.200 0.041 0.000 2.106 36 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 36 E C 1.809 178.418 176.600 0.016 0.000 0.984 36 E CA 1.774 58.189 56.400 0.025 0.000 0.806 36 E CB -1.314 28.390 29.700 0.007 0.000 0.750 36 E HN 0.013 nan 8.360 nan 0.000 0.458 37 S N -0.355 115.357 115.700 0.020 0.000 2.368 37 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 37 S C 1.413 176.011 174.600 -0.003 0.000 1.029 37 S CA 0.975 59.171 58.200 -0.007 0.000 0.988 37 S CB -0.535 62.662 63.200 -0.004 0.000 0.838 37 S HN 0.404 nan 8.310 nan 0.000 0.462 38 F N 1.770 121.654 119.950 -0.109 0.000 2.171 38 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 38 F C 2.383 178.104 175.800 -0.133 0.000 1.090 38 F CA 0.575 58.491 58.000 -0.140 0.000 1.293 38 F CB -0.642 38.298 39.000 -0.100 0.000 1.013 38 F HN 0.199 nan 8.300 nan 0.000 0.486 39 C N 0.722 120.017 119.300 -0.007 0.000 2.425 39 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 39 C C 2.703 177.601 174.990 -0.153 0.000 1.280 39 C CA 1.240 60.210 59.018 -0.079 0.000 1.744 39 C CB -1.082 26.661 27.740 0.005 0.000 1.989 39 C HN 0.420 nan 8.230 nan 0.000 0.491 40 K N 0.243 120.563 120.400 -0.134 0.000 2.097 40 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 40 K C 1.869 178.342 176.600 -0.212 0.000 1.050 40 K CA 0.906 57.113 56.287 -0.133 0.000 0.938 40 K CB -0.338 32.099 32.500 -0.106 0.000 0.718 40 K HN 0.356 nan 8.250 nan 0.000 0.442 41 L N 1.432 122.440 121.223 -0.359 0.000 2.027 41 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 41 L C 1.911 178.392 176.870 -0.648 0.000 1.074 41 L CA 1.497 55.988 54.840 -0.581 0.000 0.745 41 L CB -0.267 41.306 42.059 -0.810 0.000 0.898 41 L HN 0.065 nan 8.230 nan 0.000 0.433 42 I N 0.117 120.312 120.570 -0.625 0.000 2.286 42 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 42 I C 2.502 178.544 176.117 -0.126 0.000 1.115 42 I CA 1.466 62.542 61.300 -0.373 0.000 1.392 42 I CB -1.272 36.503 38.000 -0.376 0.000 1.065 42 I HN 0.468 nan 8.210 nan 0.000 0.418 43 K N 0.337 120.668 120.400 -0.114 0.000 2.057 43 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 43 K C 2.478 179.103 176.600 0.041 0.000 1.049 43 K CA 1.524 57.798 56.287 -0.022 0.000 0.931 43 K CB -0.380 32.109 32.500 -0.019 0.000 0.714 43 K HN 0.186 nan 8.250 nan 0.000 0.440 44 Y N 0.089 120.322 120.300 -0.111 0.000 2.145 44 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 44 Y C 1.645 177.589 175.900 0.072 0.000 1.145 44 Y CA 1.606 59.674 58.100 -0.055 0.000 1.148 44 Y CB -0.428 37.945 38.460 -0.145 0.000 0.981 44 Y HN 0.172 nan 8.280 nan 0.000 0.507 45 W N 0.837 121.925 121.300 -0.354 0.000 2.465 45 W HA -0.080 4.579 4.660 -0.000 0.000 0.268 45 W C 1.605 178.008 176.519 -0.194 0.000 1.242 45 W CA 1.280 58.371 57.345 -0.424 0.000 1.248 45 W CB -1.272 27.983 29.460 -0.342 0.000 1.118 45 W HN 0.295 nan 8.180 nan 0.000 0.587 46 N N -0.537 118.211 118.700 0.080 0.000 2.336 46 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 46 N C 1.061 176.588 175.510 0.028 0.000 1.113 46 N CA 0.351 53.434 53.050 0.054 0.000 0.858 46 N CB 0.162 38.679 38.487 0.051 0.000 0.970 46 N HN 0.248 nan 8.380 nan 0.000 0.471 47 E N 0.411 120.615 120.200 0.006 0.000 2.391 47 E HA 0.198 4.547 4.350 -0.000 0.000 0.206 47 E C 0.100 176.700 176.600 -0.001 0.000 0.851 47 E CA -0.245 56.165 56.400 0.016 0.000 1.059 47 E CB 0.539 30.267 29.700 0.047 0.000 1.065 47 E HN 0.134 nan 8.360 nan 0.000 0.512 48 A N 2.425 125.201 122.820 -0.073 0.000 2.522 48 A HA 0.216 4.536 4.320 -0.000 0.000 0.256 48 A C 0.433 178.004 177.584 -0.022 0.000 1.086 48 A CA 0.301 52.303 52.037 -0.057 0.000 0.763 48 A CB -0.391 18.491 19.000 -0.196 0.000 1.024 48 A HN 0.159 nan 8.150 nan 0.000 0.502 49 T N -0.349 114.206 114.554 0.001 0.000 2.924 49 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 49 T C -0.421 174.272 174.700 -0.012 0.000 1.045 49 T CA -0.804 61.281 62.100 -0.024 0.000 1.015 49 T CB 1.374 70.236 68.868 -0.010 0.000 1.103 49 T HN 0.477 nan 8.240 nan 0.000 0.496 50 V N 1.970 121.848 119.914 -0.059 0.000 2.439 50 V HA 0.309 4.428 4.120 -0.000 0.000 0.282 50 V C -0.056 176.060 176.094 0.037 0.000 1.039 50 V CA -1.140 61.150 62.300 -0.017 0.000 0.913 50 V CB 0.919 32.681 31.823 -0.102 0.000 0.983 50 V HN 0.980 nan 8.190 nan 0.000 0.460 51 W N 6.119 127.395 121.300 -0.039 0.000 2.385 51 W HA 0.178 4.838 4.660 -0.000 0.000 0.336 51 W C 0.092 176.597 176.519 -0.023 0.000 1.351 51 W CA 0.660 57.992 57.345 -0.022 0.000 1.295 51 W CB 0.059 29.514 29.460 -0.008 0.000 1.239 51 W HN 0.742 nan 8.180 nan 0.000 0.565 59 I N 3.807 124.303 120.570 -0.123 0.000 2.355 59 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 59 I C -0.007 175.906 176.117 -0.341 0.000 0.999 59 I CA -1.162 59.899 61.300 -0.399 0.000 1.163 59 I CB 1.735 39.431 38.000 -0.507 0.000 1.316 59 I HN 0.597 nan 8.210 nan 0.000 0.454 60 M N 5.504 124.935 119.600 -0.281 0.000 2.200 60 M HA 0.098 4.578 4.480 -0.000 0.000 0.355 60 M C 1.150 177.319 176.300 -0.217 0.000 1.283 60 M CA 0.344 55.569 55.300 -0.125 0.000 1.124 60 M CB 0.782 33.405 32.600 0.038 0.000 1.625 60 M HN 0.652 nan 8.290 nan 0.000 0.463 61 Q N 3.330 123.028 119.800 -0.170 0.000 2.084 61 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 61 Q C -0.653 175.129 176.000 -0.363 0.000 0.978 61 Q CA 1.526 57.171 55.803 -0.263 0.000 0.844 61 Q CB 0.302 28.894 28.738 -0.242 0.000 0.898 61 Q HN 0.621 nan 8.270 nan 0.000 0.426 62 Y N 0.468 120.619 120.300 -0.247 0.000 2.360 62 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 62 Y C -0.457 175.278 175.900 -0.274 0.000 1.039 62 Y CA -0.941 56.933 58.100 -0.376 0.000 1.109 62 Y CB 1.533 39.553 38.460 -0.733 0.000 1.201 62 Y HN 0.014 nan 8.280 nan 0.000 0.458 63 N N 4.397 123.023 118.700 -0.123 0.000 2.752 63 N HA 0.159 4.899 4.740 -0.000 0.000 0.260 63 N C -3.163 172.273 175.510 -0.124 0.000 1.562 63 N CA -1.234 51.778 53.050 -0.063 0.000 0.788 63 N CB 1.567 40.066 38.487 0.020 0.000 1.192 63 N HN 0.325 nan 8.380 nan 0.000 0.503 64 P HA 0.221 nan 4.420 nan 0.000 0.280 64 P C -0.394 176.894 177.300 -0.021 0.000 1.300 64 P CA -0.193 62.805 63.100 -0.171 0.000 0.785 64 P CB 0.703 32.231 31.700 -0.286 0.000 0.874 65 M N 3.799 123.390 119.600 -0.015 0.000 2.508 65 M HA 0.454 4.934 4.480 -0.000 0.000 0.327 65 M C 0.096 176.397 176.300 0.001 0.000 1.160 65 M CA -1.240 54.059 55.300 -0.001 0.000 0.980 65 M CB 1.962 34.550 32.600 -0.019 0.000 1.693 65 M HN 0.145 nan 8.290 nan 0.000 0.452 66 V N 0.448 120.354 119.914 -0.014 0.000 2.656 66 V HA 0.686 4.806 4.120 -0.000 0.000 0.307 66 V C -0.597 175.417 176.094 -0.133 0.000 1.051 66 V CA -0.785 61.483 62.300 -0.053 0.000 0.893 66 V CB 2.030 33.834 31.823 -0.031 0.000 0.999 66 V HN 0.774 nan 8.190 nan 0.000 0.426 67 I N 4.226 124.696 120.570 -0.166 0.000 2.315 67 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 67 I C -0.464 175.502 176.117 -0.253 0.000 1.006 67 I CA -0.689 60.476 61.300 -0.224 0.000 1.265 67 I CB 1.846 39.703 38.000 -0.239 0.000 1.387 67 I HN 0.470 nan 8.210 nan 0.000 0.475 68 V N 5.101 124.788 119.914 -0.378 0.000 2.435 68 V HA 0.206 4.326 4.120 -0.000 0.000 0.290 68 V C -0.141 175.914 176.094 -0.065 0.000 1.030 68 V CA -0.672 61.435 62.300 -0.321 0.000 0.881 68 V CB 1.913 33.369 31.823 -0.611 0.000 0.983 68 V HN 0.613 nan 8.190 nan 0.000 0.445 69 D N 3.607 124.007 120.400 -0.000 0.000 2.325 69 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 69 D C 1.014 177.294 176.300 -0.032 0.000 1.196 69 D CA -0.058 53.904 54.000 -0.062 0.000 0.866 69 D CB 1.224 42.030 40.800 0.009 0.000 1.101 69 D HN 0.470 nan 8.370 nan 0.000 0.476 70 K N 2.702 123.078 120.400 -0.041 0.000 2.209 70 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 70 K C 1.808 178.408 176.600 0.001 0.000 1.048 70 K CA 0.764 57.080 56.287 0.048 0.000 0.940 70 K CB 0.286 32.815 32.500 0.048 0.000 0.729 70 K HN 0.390 nan 8.250 nan 0.000 0.451 71 R N -0.030 120.439 120.500 -0.052 0.000 2.096 71 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 71 R C 1.820 178.126 176.300 0.010 0.000 1.127 71 R CA 1.822 57.906 56.100 -0.027 0.000 0.968 71 R CB -0.121 30.153 30.300 -0.044 0.000 0.861 71 R HN 0.299 nan 8.270 nan 0.000 0.440 72 T N -3.503 111.071 114.554 0.033 0.000 3.144 72 T HA 0.143 4.492 4.350 -0.000 0.000 0.290 72 T C -0.071 174.663 174.700 0.057 0.000 0.966 72 T CA -0.473 61.656 62.100 0.049 0.000 0.907 72 T CB 0.610 69.520 68.868 0.071 0.000 1.152 72 T HN -0.034 nan 8.240 nan 0.000 0.532 73 E N 1.242 121.480 120.200 0.063 0.000 2.360 73 E HA -0.126 4.224 4.350 -0.000 0.000 0.238 73 E C -0.730 175.903 176.600 0.055 0.000 1.186 73 E CA 0.820 57.267 56.400 0.078 0.000 0.719 73 E CB -2.015 27.733 29.700 0.079 0.000 1.236 73 E HN 0.691 nan 8.360 nan 0.000 0.386 74 T N -0.617 113.962 114.554 0.043 0.000 2.855 74 T HA 0.448 4.798 4.350 -0.000 0.000 0.281 74 T C 0.405 175.077 174.700 -0.046 0.000 1.007 74 T CA -0.592 61.525 62.100 0.030 0.000 1.009 74 T CB 2.225 71.150 68.868 0.094 0.000 0.983 74 T HN -0.061 nan 8.240 nan 0.000 0.455 75 V N 2.988 122.871 119.914 -0.051 0.000 2.485 75 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 75 V C 1.131 177.113 176.094 -0.187 0.000 1.022 75 V CA 0.293 62.530 62.300 -0.106 0.000 1.067 75 V CB 0.548 32.338 31.823 -0.055 0.000 0.967 75 V HN 1.159 nan 8.190 nan 0.000 0.479 76 A N 4.286 126.905 122.820 -0.335 0.000 2.140 76 A HA 0.778 5.098 4.320 -0.000 0.000 0.209 76 A C 0.888 178.281 177.584 -0.318 0.000 1.181 76 A CA 0.769 52.443 52.037 -0.604 0.000 0.824 76 A CB 0.280 18.650 19.000 -1.051 0.000 0.879 76 A HN 1.208 nan 8.150 nan 0.000 0.480 77 A N -1.997 120.691 122.820 -0.220 0.000 2.608 77 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 77 A C -0.602 176.926 177.584 -0.094 0.000 1.066 77 A CA 0.243 52.194 52.037 -0.143 0.000 0.676 77 A CB 0.735 19.630 19.000 -0.175 0.000 1.277 77 A HN 0.504 nan 8.150 nan 0.000 0.413 78 T N -0.676 113.849 114.554 -0.047 0.000 2.894 78 T HA 0.793 5.143 4.350 -0.000 0.000 0.309 78 T C -0.388 174.314 174.700 0.004 0.000 1.208 78 T CA 0.328 62.422 62.100 -0.010 0.000 1.016 78 T CB 1.687 70.574 68.868 0.030 0.000 1.192 78 T HN 2.281 nan 8.240 nan 0.000 0.491 79 G N 2.373 111.177 108.800 0.006 0.000 2.646 79 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 79 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 79 G C -2.001 172.888 174.900 -0.019 0.000 1.445 79 G CA -0.590 44.514 45.100 0.007 0.000 0.814 79 G HN 0.739 nan 8.290 nan 0.000 0.495 80 N N -0.522 118.158 118.700 -0.033 0.000 2.262 80 N HA 0.663 5.403 4.740 -0.000 0.000 0.295 80 N C -1.563 173.906 175.510 -0.069 0.000 1.161 80 N CA -0.678 52.320 53.050 -0.086 0.000 0.767 80 N CB 2.341 40.747 38.487 -0.136 0.000 1.499 80 N HN 0.598 nan 8.380 nan 0.000 0.476 81 I N 2.537 123.056 120.570 -0.084 0.000 2.447 81 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 81 I C -1.256 174.799 176.117 -0.104 0.000 1.023 81 I CA -0.767 60.492 61.300 -0.069 0.000 1.083 81 I CB 0.953 38.920 38.000 -0.055 0.000 1.245 81 I HN 0.418 nan 8.210 nan 0.000 0.434 82 I N 8.434 128.934 120.570 -0.117 0.000 2.359 82 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 82 I C -0.275 175.779 176.117 -0.104 0.000 0.987 82 I CA -0.385 60.776 61.300 -0.231 0.000 1.225 82 I CB 1.371 39.176 38.000 -0.325 0.000 1.366 82 I HN 0.306 nan 8.210 nan 0.000 0.466 83 I N 5.631 126.100 120.570 -0.169 0.000 2.331 83 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 83 I C 0.179 176.250 176.117 -0.077 0.000 0.998 83 I CA -0.407 60.828 61.300 -0.108 0.000 1.267 83 I CB 0.987 38.859 38.000 -0.214 0.000 1.386 83 I HN 0.648 nan 8.210 nan 0.000 0.476 84 E N 5.747 125.966 120.200 0.031 0.000 2.222 84 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 84 E C -0.900 175.753 176.600 0.088 0.000 0.884 84 E CA -0.950 55.488 56.400 0.063 0.000 0.764 84 E CB 2.080 31.886 29.700 0.178 0.000 1.169 84 E HN 0.437 nan 8.360 nan 0.000 0.413 85 R N 3.420 123.978 120.500 0.097 0.000 2.265 85 R HA 0.320 4.660 4.340 -0.000 0.000 0.319 85 R C -0.819 175.572 176.300 0.152 0.000 1.006 85 R CA -0.105 56.085 56.100 0.150 0.000 0.880 85 R CB 0.730 31.153 30.300 0.205 0.000 1.077 85 R HN 0.425 nan 8.270 nan 0.000 0.454 86 K N 3.529 124.037 120.400 0.180 0.000 2.303 86 K HA 0.405 4.725 4.320 -0.000 0.000 0.233 86 K C 0.643 177.323 176.600 0.134 0.000 1.046 86 K CA -0.871 55.513 56.287 0.160 0.000 0.895 86 K CB 1.260 33.889 32.500 0.214 0.000 1.220 86 K HN 0.452 nan 8.250 nan 0.000 0.470 87 I N 1.055 121.680 120.570 0.092 0.000 2.628 87 I HA -0.012 4.158 4.170 -0.000 0.000 0.255 87 I C 1.159 177.296 176.117 0.035 0.000 1.119 87 I CA 0.214 61.548 61.300 0.055 0.000 1.448 87 I CB 0.195 38.208 38.000 0.022 0.000 1.133 87 I HN 0.527 nan 8.210 nan 0.000 0.438 88 I N -0.754 119.831 120.570 0.026 0.000 3.112 88 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 88 I C 0.336 176.406 176.117 -0.078 0.000 1.227 88 I CA -0.068 61.181 61.300 -0.085 0.000 1.369 88 I CB 0.018 37.952 38.000 -0.110 0.000 1.376 88 I HN 0.340 nan 8.210 nan 0.000 0.608 89 H N 1.594 120.571 119.070 -0.155 0.000 2.770 89 H HA -0.146 4.410 4.556 -0.000 0.000 0.309 89 H C -0.205 175.022 175.328 -0.168 0.000 1.206 89 H CA 0.972 56.851 56.048 -0.281 0.000 1.147 89 H CB -1.781 27.534 29.762 -0.744 0.000 1.422 89 H HN 0.908 nan 8.280 nan 0.000 0.420 90 E N -0.519 119.660 120.200 -0.036 0.000 2.222 90 E HA -0.232 4.118 4.350 -0.000 0.000 0.189 90 E C 0.400 177.034 176.600 0.055 0.000 1.415 90 E CA 0.604 57.008 56.400 0.007 0.000 0.689 90 E CB -1.137 28.563 29.700 0.000 0.000 1.107 90 E HN 0.605 nan 8.360 nan 0.000 0.350 91 L N -2.201 119.072 121.223 0.082 0.000 3.634 91 L HA -0.247 4.093 4.340 -0.000 0.000 0.423 91 L C 1.040 178.004 176.870 0.158 0.000 1.253 91 L CA 0.726 55.656 54.840 0.150 0.000 0.885 91 L CB -2.058 40.136 42.059 0.225 0.000 1.789 91 L HN 0.514 nan 8.230 nan 0.000 0.904 92 G N 0.250 109.143 108.800 0.155 0.000 2.636 92 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 92 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 92 G C -0.130 174.962 174.900 0.319 0.000 1.216 92 G CA -0.579 44.659 45.100 0.229 0.000 0.854 92 G HN 0.167 nan 8.290 nan 0.000 0.572 93 L N 0.098 121.517 121.223 0.325 0.000 2.282 93 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 93 L C -0.118 176.785 176.870 0.056 0.000 1.033 93 L CA -0.716 54.227 54.840 0.172 0.000 0.807 93 L CB 1.643 43.761 42.059 0.098 0.000 1.209 93 L HN 0.506 nan 8.230 nan 0.000 0.423 94 C N 2.998 122.272 119.300 -0.044 0.000 2.408 94 C HA 0.833 5.293 4.460 -0.000 0.000 0.321 94 C C 0.608 175.432 174.990 -0.276 0.000 1.245 94 C CA -0.418 58.416 59.018 -0.307 0.000 1.523 94 C CB 0.634 28.209 27.740 -0.274 0.000 2.178 94 C HN 0.910 nan 8.230 nan 0.000 0.488 95 G N 3.324 111.907 108.800 -0.362 0.000 2.389 95 G HA2 0.605 4.565 3.960 -0.000 0.000 0.317 95 G HA3 0.605 4.565 3.960 -0.000 0.000 0.317 95 G C -1.433 173.202 174.900 -0.442 0.000 1.137 95 G CA -0.134 44.804 45.100 -0.270 0.000 0.870 95 G HN 0.897 nan 8.290 nan 0.000 0.496 96 H N 0.550 119.549 119.070 -0.118 0.000 2.906 96 H HA 0.326 4.882 4.556 -0.000 0.000 0.324 96 H C -0.179 175.089 175.328 -0.100 0.000 0.973 96 H CA -0.493 55.494 56.048 -0.101 0.000 1.321 96 H CB 1.556 31.259 29.762 -0.099 0.000 1.535 96 H HN 0.319 nan 8.280 nan 0.000 0.518 97 I N 3.379 123.942 120.570 -0.011 0.000 2.395 97 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 97 I C -0.060 176.036 176.117 -0.035 0.000 1.023 97 I CA 0.033 61.309 61.300 -0.039 0.000 1.350 97 I CB 0.654 38.611 38.000 -0.070 0.000 1.409 97 I HN 0.525 nan 8.210 nan 0.000 0.507 98 E N 4.421 124.610 120.200 -0.017 0.000 2.408 98 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 98 E C -1.123 175.489 176.600 0.021 0.000 0.935 98 E CA -0.652 55.749 56.400 0.002 0.000 0.775 98 E CB 1.767 31.477 29.700 0.017 0.000 1.277 98 E HN 0.484 nan 8.360 nan 0.000 0.455 99 D N 0.898 121.322 120.400 0.039 0.000 2.697 99 D HA -0.157 4.483 4.640 -0.000 0.000 0.238 99 D C -0.232 176.099 176.300 0.051 0.000 1.152 99 D CA 0.632 54.667 54.000 0.058 0.000 0.666 99 D CB -0.968 39.885 40.800 0.089 0.000 1.037 99 D HN 0.233 nan 8.370 nan 0.000 0.423 100 I N 0.386 120.989 120.570 0.054 0.000 2.396 100 I HA 0.469 4.638 4.170 -0.000 0.000 0.289 100 I C 0.941 177.073 176.117 0.025 0.000 1.056 100 I CA -0.570 60.764 61.300 0.056 0.000 1.365 100 I CB 0.590 38.664 38.000 0.124 0.000 1.407 100 I HN 0.217 nan 8.210 nan 0.000 0.509 101 A N 6.804 129.624 122.820 0.001 0.000 2.429 101 A HA 0.653 4.973 4.320 -0.000 0.000 0.289 101 A C -1.080 176.478 177.584 -0.043 0.000 1.043 101 A CA -0.488 51.537 52.037 -0.020 0.000 0.722 101 A CB 1.387 20.389 19.000 0.003 0.000 1.243 101 A HN 0.325 nan 8.150 nan 0.000 0.415 102 V N 3.727 123.601 119.914 -0.067 0.000 2.370 102 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 102 V C 0.617 176.707 176.094 -0.006 0.000 1.023 102 V CA -0.982 61.280 62.300 -0.062 0.000 0.857 102 V CB 1.472 33.236 31.823 -0.098 0.000 0.985 102 V HN 0.952 nan 8.190 nan 0.000 0.443 103 N N 3.360 122.082 118.700 0.035 0.000 2.293 103 N HA -0.101 4.639 4.740 -0.000 0.000 0.253 103 N C 1.593 177.179 175.510 0.126 0.000 1.248 103 N CA 0.995 54.108 53.050 0.105 0.000 0.845 103 N CB 1.248 39.845 38.487 0.184 0.000 1.073 103 N HN 0.844 nan 8.380 nan 0.000 0.464 104 S N 3.361 119.103 115.700 0.069 0.000 2.440 104 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 104 S C 1.162 175.771 174.600 0.015 0.000 1.010 104 S CA 1.065 59.283 58.200 0.029 0.000 0.972 104 S CB -0.081 63.123 63.200 0.007 0.000 0.774 104 S HN 0.703 nan 8.310 nan 0.000 0.501 105 K N -0.414 120.000 120.400 0.024 0.000 2.487 105 K HA 0.153 4.473 4.320 -0.000 0.000 0.192 105 K C 0.128 176.564 176.600 -0.274 0.000 1.027 105 K CA 0.506 56.710 56.287 -0.138 0.000 1.054 105 K CB -0.038 32.328 32.500 -0.223 0.000 0.824 105 K HN 0.532 nan 8.250 nan 0.000 0.510 106 Y N 0.791 121.094 120.300 0.005 0.000 2.641 106 Y HA 0.195 4.745 4.550 -0.000 0.000 0.248 106 Y C 0.107 175.987 175.900 -0.034 0.000 1.170 106 Y CA -0.631 57.477 58.100 0.014 0.000 1.201 106 Y CB 0.551 39.026 38.460 0.024 0.000 1.232 106 Y HN -0.052 nan 8.280 nan 0.000 0.537 107 Q N -0.251 119.584 119.800 0.060 0.000 2.368 107 Q HA 0.406 4.746 4.340 -0.000 0.000 0.237 107 Q C 1.112 177.100 176.000 -0.020 0.000 0.987 107 Q CA 0.497 56.292 55.803 -0.013 0.000 0.896 107 Q CB 0.841 29.548 28.738 -0.052 0.000 1.241 107 Q HN 0.528 nan 8.270 nan 0.000 0.485 108 G N 0.851 109.623 108.800 -0.047 0.000 2.153 108 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 108 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 108 G C 0.272 175.173 174.900 0.002 0.000 0.994 108 G CA 0.833 45.916 45.100 -0.028 0.000 0.698 108 G HN 0.710 nan 8.290 nan 0.000 0.521 109 Q N -1.856 117.952 119.800 0.014 0.000 2.112 109 Q HA 0.502 4.842 4.340 -0.000 0.000 0.222 109 Q C 1.378 177.395 176.000 0.029 0.000 0.798 109 Q CA 0.260 56.088 55.803 0.041 0.000 1.060 109 Q CB 0.828 29.620 28.738 0.089 0.000 1.184 109 Q HN 1.571 nan 8.270 nan 0.000 0.475 110 G N 1.063 109.868 108.800 0.008 0.000 2.176 110 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.232 110 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.232 110 G C 0.656 175.533 174.900 -0.037 0.000 0.986 110 G CA 0.306 45.411 45.100 0.009 0.000 0.643 110 G HN 0.308 nan 8.290 nan 0.000 0.522 111 L N 0.630 121.787 121.223 -0.110 0.000 2.093 111 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 111 L C 3.086 179.895 176.870 -0.103 0.000 1.085 111 L CA 1.792 56.505 54.840 -0.210 0.000 0.755 111 L CB -0.832 41.031 42.059 -0.326 0.000 0.904 111 L HN 0.371 nan 8.230 nan 0.000 0.435 112 G N 0.202 108.975 108.800 -0.046 0.000 2.459 112 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 112 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 112 G C 1.669 176.741 174.900 0.287 0.000 1.183 112 G CA 0.965 46.107 45.100 0.070 0.000 0.776 112 G HN 0.275 nan 8.290 nan 0.000 0.552 113 K N -0.088 120.481 120.400 0.281 0.000 2.063 113 K HA 0.030 4.350 4.320 -0.000 0.000 0.208 113 K C 2.559 179.182 176.600 0.038 0.000 1.048 113 K CA 0.922 57.271 56.287 0.104 0.000 0.928 113 K CB -0.279 32.258 32.500 0.063 0.000 0.713 113 K HN 0.340 nan 8.250 nan 0.000 0.442 114 L N 0.717 121.946 121.223 0.010 0.000 2.046 114 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 114 L C 2.484 179.345 176.870 -0.016 0.000 1.077 114 L CA 0.626 55.455 54.840 -0.019 0.000 0.747 114 L CB -0.428 41.591 42.059 -0.067 0.000 0.896 114 L HN 0.286 nan 8.230 nan 0.000 0.432 115 L N -0.192 121.020 121.223 -0.019 0.000 2.017 115 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 115 L C 2.372 179.257 176.870 0.024 0.000 1.073 115 L CA 1.808 56.641 54.840 -0.011 0.000 0.745 115 L CB -0.444 41.605 42.059 -0.016 0.000 0.894 115 L HN 0.072 nan 8.230 nan 0.000 0.432 116 I N -0.106 120.502 120.570 0.064 0.000 2.226 116 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 116 I C 2.158 178.317 176.117 0.069 0.000 1.100 116 I CA 1.230 62.579 61.300 0.082 0.000 1.374 116 I CB -1.512 36.535 38.000 0.079 0.000 1.057 116 I HN 0.320 nan 8.210 nan 0.000 0.413 117 D N 0.501 120.927 120.400 0.043 0.000 2.144 117 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 117 D C 2.272 178.576 176.300 0.006 0.000 0.984 117 D CA 0.943 54.962 54.000 0.031 0.000 0.834 117 D CB -0.113 40.698 40.800 0.019 0.000 0.955 117 D HN 0.353 nan 8.370 nan 0.000 0.465 118 Q N 0.119 119.917 119.800 -0.003 0.000 2.079 118 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 118 Q C 2.663 178.637 176.000 -0.044 0.000 0.974 118 Q CA 0.540 56.330 55.803 -0.021 0.000 0.840 118 Q CB -0.359 28.367 28.738 -0.020 0.000 0.898 118 Q HN 0.389 nan 8.270 nan 0.000 0.430 119 L N -0.068 121.135 121.223 -0.035 0.000 2.083 119 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 119 L C 2.475 179.277 176.870 -0.114 0.000 1.083 119 L CA 0.681 55.486 54.840 -0.058 0.000 0.752 119 L CB -0.562 41.480 42.059 -0.027 0.000 0.899 119 L HN 0.015 nan 8.230 nan 0.000 0.433 120 V N -0.477 119.372 119.914 -0.108 0.000 2.343 120 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 120 V C 2.560 178.487 176.094 -0.278 0.000 1.051 120 V CA 2.344 64.481 62.300 -0.271 0.000 1.036 120 V CB -0.681 31.048 31.823 -0.157 0.000 0.654 120 V HN 0.487 nan 8.190 nan 0.000 0.451 121 T N 0.180 114.669 114.554 -0.108 0.000 2.746 121 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 121 T C 1.820 176.455 174.700 -0.110 0.000 1.039 121 T CA 1.744 63.814 62.100 -0.049 0.000 1.142 121 T CB -0.270 68.580 68.868 -0.030 0.000 0.866 121 T HN 0.338 nan 8.240 nan 0.000 0.444 122 I N 1.108 121.581 120.570 -0.162 0.000 2.163 122 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 122 I C 2.879 178.830 176.117 -0.276 0.000 1.085 122 I CA 1.434 62.574 61.300 -0.267 0.000 1.347 122 I CB -0.703 37.167 38.000 -0.217 0.000 1.044 122 I HN 0.323 nan 8.210 nan 0.000 0.408 123 G N 0.472 109.160 108.800 -0.188 0.000 2.421 123 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 123 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 123 G C 1.437 176.324 174.900 -0.022 0.000 1.171 123 G CA 0.454 45.490 45.100 -0.107 0.000 0.775 123 G HN 0.187 nan 8.290 nan 0.000 0.543 124 F N 1.637 121.560 119.950 -0.045 0.000 2.234 124 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 124 F C 2.251 178.030 175.800 -0.036 0.000 1.087 124 F CA 0.487 58.461 58.000 -0.044 0.000 1.340 124 F CB -0.419 38.542 39.000 -0.064 0.000 1.031 124 F HN 0.096 nan 8.300 nan 0.000 0.500 125 D N -1.363 119.085 120.400 0.081 0.000 2.219 125 D HA -0.173 4.467 4.640 -0.000 0.000 0.205 125 D C 1.953 178.274 176.300 0.034 0.000 0.970 125 D CA 1.062 55.060 54.000 -0.003 0.000 0.851 125 D CB -0.386 40.346 40.800 -0.114 0.000 0.943 125 D HN 0.237 nan 8.370 nan 0.000 0.488 126 Y N -0.100 120.214 120.300 0.023 0.000 2.516 126 Y HA 0.200 4.750 4.550 -0.000 0.000 0.291 126 Y C 1.972 177.883 175.900 0.018 0.000 1.131 126 Y CA 0.732 58.834 58.100 0.004 0.000 1.281 126 Y CB 0.108 38.558 38.460 -0.017 0.000 1.013 126 Y HN 0.064 nan 8.280 nan 0.000 0.554 127 G N -1.571 107.357 108.800 0.213 0.000 2.143 127 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.175 127 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.175 127 G C -0.018 174.985 174.900 0.173 0.000 1.004 127 G CA -0.373 44.819 45.100 0.154 0.000 0.671 127 G HN 0.204 nan 8.290 nan 0.000 0.512 128 C N 0.941 120.363 119.300 0.204 0.000 2.657 128 C HA 0.379 4.839 4.460 -0.000 0.000 0.420 128 C C 1.998 177.109 174.990 0.201 0.000 1.323 128 C CA 0.693 59.796 59.018 0.142 0.000 1.894 128 C CB -0.854 26.906 27.740 0.033 0.000 2.681 128 C HN 0.617 nan 8.230 nan 0.000 0.613 129 Y N 1.526 121.862 120.300 0.061 0.000 2.475 129 Y HA 0.198 4.747 4.550 -0.000 0.000 0.289 129 Y C 0.696 176.614 175.900 0.030 0.000 1.121 129 Y CA 0.382 58.475 58.100 -0.012 0.000 1.257 129 Y CB -0.294 38.096 38.460 -0.116 0.000 1.026 129 Y HN 0.700 nan 8.280 nan 0.000 0.555 130 K N 0.115 120.266 120.400 -0.415 0.000 2.579 130 K HA 0.624 4.944 4.320 -0.000 0.000 0.284 130 K C -1.835 174.581 176.600 -0.307 0.000 0.990 130 K CA -0.852 55.289 56.287 -0.242 0.000 0.880 130 K CB 1.680 33.952 32.500 -0.380 0.000 1.488 130 K HN 0.115 nan 8.250 nan 0.000 0.425 131 I N 2.558 122.983 120.570 -0.241 0.000 2.533 131 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 131 I C -0.417 175.630 176.117 -0.118 0.000 1.056 131 I CA -1.061 60.077 61.300 -0.271 0.000 1.057 131 I CB 1.885 39.671 38.000 -0.357 0.000 1.240 131 I HN 0.667 nan 8.210 nan 0.000 0.423 132 I N 4.661 125.142 120.570 -0.148 0.000 3.002 132 I HA 0.865 5.035 4.170 -0.000 0.000 0.310 132 I C -1.429 174.658 176.117 -0.051 0.000 1.087 132 I CA -0.969 60.303 61.300 -0.046 0.000 1.017 132 I CB 2.277 40.212 38.000 -0.107 0.000 1.226 132 I HN 0.518 nan 8.210 nan 0.000 0.443 133 L N 0.176 121.344 121.223 -0.091 0.000 2.720 133 L HA 0.725 5.065 4.340 -0.000 0.000 0.261 133 L C -1.813 174.937 176.870 -0.198 0.000 1.046 133 L CA -0.546 54.179 54.840 -0.191 0.000 0.886 133 L CB 1.767 43.575 42.059 -0.418 0.000 1.493 133 L HN 0.493 nan 8.230 nan 0.000 0.407 134 D N 0.493 120.787 120.400 -0.176 0.000 2.350 134 D HA 0.746 5.386 4.640 -0.000 0.000 0.245 134 D C -0.976 175.238 176.300 -0.144 0.000 1.036 134 D CA 0.048 53.974 54.000 -0.125 0.000 0.848 134 D CB 2.276 43.046 40.800 -0.049 0.000 1.307 134 D HN 1.047 nan 8.370 nan 0.000 0.469 135 C N -0.261 118.985 119.300 -0.091 0.000 3.288 135 C HA 0.544 5.004 4.460 -0.000 0.000 0.318 135 C C -0.647 174.365 174.990 0.037 0.000 1.356 135 C CA -0.948 58.067 59.018 -0.005 0.000 1.359 135 C CB 1.609 29.386 27.740 0.061 0.000 1.688 135 C HN 0.407 nan 8.230 nan 0.000 0.467 136 D N 0.833 121.271 120.400 0.063 0.000 2.357 136 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 136 D C 1.034 177.374 176.300 0.066 0.000 1.153 136 D CA -0.005 54.026 54.000 0.052 0.000 0.918 136 D CB 0.786 41.612 40.800 0.043 0.000 1.181 136 D HN 0.882 nan 8.370 nan 0.000 0.435 137 E N 1.009 121.239 120.200 0.050 0.000 2.130 137 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 137 E C 1.492 178.129 176.600 0.062 0.000 0.998 137 E CA 1.413 57.846 56.400 0.053 0.000 0.806 137 E CB 0.115 29.838 29.700 0.039 0.000 0.738 137 E HN 0.446 nan 8.360 nan 0.000 0.459 138 K N -0.372 120.059 120.400 0.052 0.000 2.362 138 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 138 K C 1.111 177.749 176.600 0.063 0.000 1.046 138 K CA 1.680 57.995 56.287 0.046 0.000 0.952 138 K CB -0.147 32.369 32.500 0.026 0.000 0.753 138 K HN 0.127 nan 8.250 nan 0.000 0.466 139 N N 0.337 119.099 118.700 0.104 0.000 2.236 139 N HA 0.031 4.771 4.740 -0.000 0.000 0.196 139 N C 1.112 176.774 175.510 0.254 0.000 1.114 139 N CA -0.196 52.951 53.050 0.162 0.000 0.859 139 N CB 0.565 39.189 38.487 0.229 0.000 0.982 139 N HN -0.083 nan 8.380 nan 0.000 0.493 140 V N 1.731 121.763 119.914 0.195 0.000 2.324 140 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 140 V C 2.167 178.353 176.094 0.154 0.000 1.060 140 V CA 1.582 63.995 62.300 0.188 0.000 1.042 140 V CB -0.289 31.602 31.823 0.114 0.000 0.650 140 V HN 0.294 nan 8.190 nan 0.000 0.450 141 K N -0.583 119.886 120.400 0.114 0.000 2.147 141 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 141 K C 1.999 178.641 176.600 0.070 0.000 1.049 141 K CA 1.460 57.796 56.287 0.082 0.000 0.936 141 K CB -0.741 31.799 32.500 0.067 0.000 0.722 141 K HN 0.548 nan 8.250 nan 0.000 0.446 142 F N 0.908 120.800 119.950 -0.097 0.000 2.102 142 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 142 F C 1.911 177.550 175.800 -0.269 0.000 1.105 142 F CA 1.347 59.211 58.000 -0.228 0.000 1.239 142 F CB -0.554 38.214 39.000 -0.388 0.000 0.991 142 F HN -0.068 nan 8.300 nan 0.000 0.474 143 Y N 1.051 121.199 120.300 -0.253 0.000 2.352 143 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 143 Y C 2.392 178.210 175.900 -0.137 0.000 1.136 143 Y CA 1.567 59.432 58.100 -0.392 0.000 1.227 143 Y CB -0.827 37.448 38.460 -0.309 0.000 0.991 143 Y HN 0.235 nan 8.280 nan 0.000 0.545 144 E N -0.113 120.121 120.200 0.057 0.000 2.106 144 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 144 E C 1.952 178.556 176.600 0.008 0.000 0.984 144 E CA 0.741 57.184 56.400 0.071 0.000 0.806 144 E CB -0.032 29.704 29.700 0.061 0.000 0.750 144 E HN 0.247 nan 8.360 nan 0.000 0.458 145 K N 0.176 120.532 120.400 -0.073 0.000 2.283 145 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 145 K C 1.633 178.166 176.600 -0.112 0.000 1.048 145 K CA 0.590 56.826 56.287 -0.086 0.000 0.948 145 K CB -0.094 32.353 32.500 -0.089 0.000 0.742 145 K HN 0.218 nan 8.250 nan 0.000 0.458 146 C N 0.085 119.291 119.300 -0.157 0.000 2.673 146 C HA 0.235 4.695 4.460 -0.000 0.000 0.274 146 C C 1.439 176.510 174.990 0.136 0.000 1.276 146 C CA 0.228 59.214 59.018 -0.055 0.000 1.701 146 C CB -0.757 26.895 27.740 -0.147 0.000 1.836 146 C HN 0.691 nan 8.230 nan 0.000 0.596 147 G N 0.058 108.918 108.800 0.100 0.000 2.175 147 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 147 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 147 G C -0.094 174.799 174.900 -0.013 0.000 0.982 147 G CA -0.376 44.742 45.100 0.030 0.000 0.641 147 G HN 0.383 nan 8.290 nan 0.000 0.527 148 F N 1.908 121.851 119.950 -0.012 0.000 2.370 148 F HA 0.677 5.204 4.527 -0.000 0.000 0.319 148 F C 1.091 176.893 175.800 0.004 0.000 1.129 148 F CA 0.093 58.092 58.000 -0.001 0.000 1.109 148 F CB 1.738 40.742 39.000 0.006 0.000 1.262 148 F HN 0.310 nan 8.300 nan 0.000 0.534 149 S N 0.659 116.457 115.700 0.163 0.000 2.599 149 S HA 0.370 4.840 4.470 -0.000 0.000 0.287 149 S C -0.897 173.761 174.600 0.098 0.000 1.105 149 S CA -1.226 57.034 58.200 0.100 0.000 0.899 149 S CB 1.657 64.883 63.200 0.043 0.000 1.100 149 S HN 0.612 nan 8.310 nan 0.000 0.482 150 N N 0.393 119.137 118.700 0.072 0.000 2.458 150 N HA 0.235 4.974 4.740 -0.000 0.000 0.258 150 N C 0.450 175.988 175.510 0.047 0.000 1.219 150 N CA 0.466 53.550 53.050 0.057 0.000 0.902 150 N CB 1.241 39.756 38.487 0.047 0.000 1.076 150 N HN 0.845 nan 8.380 nan 0.000 0.455 151 A N 2.110 124.955 122.820 0.042 0.000 2.427 151 A HA 0.494 4.814 4.320 -0.000 0.000 0.225 151 A C 0.702 178.306 177.584 0.033 0.000 1.257 151 A CA 0.744 52.803 52.037 0.037 0.000 0.985 151 A CB 0.159 19.181 19.000 0.036 0.000 1.136 151 A HN 0.869 nan 8.150 nan 0.000 0.538 152 G N -1.552 107.266 108.800 0.029 0.000 2.367 152 G HA2 0.421 4.381 3.960 -0.000 0.000 0.272 152 G HA3 0.421 4.381 3.960 -0.000 0.000 0.272 152 G C -1.735 173.179 174.900 0.023 0.000 1.271 152 G CA 0.131 45.247 45.100 0.027 0.000 0.893 152 G HN 0.609 nan 8.290 nan 0.000 0.485 153 V N 0.778 120.705 119.914 0.022 0.000 2.555 153 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 153 V C 0.027 176.132 176.094 0.017 0.000 1.038 153 V CA -0.639 61.672 62.300 0.019 0.000 0.887 153 V CB 1.640 33.474 31.823 0.019 0.000 0.991 153 V HN 0.798 nan 8.190 nan 0.000 0.434 154 E N 4.712 124.920 120.200 0.014 0.000 2.200 154 E HA 0.440 4.790 4.350 -0.000 0.000 0.283 154 E C -1.084 175.524 176.600 0.014 0.000 1.015 154 E CA -0.636 55.772 56.400 0.013 0.000 0.819 154 E CB 0.875 30.579 29.700 0.007 0.000 1.081 154 E HN 0.468 nan 8.360 nan 0.000 0.397 155 M N 3.122 122.732 119.600 0.015 0.000 2.598 155 M HA 0.296 4.776 4.480 -0.000 0.000 0.317 155 M C -0.405 175.903 176.300 0.014 0.000 1.179 155 M CA -0.648 54.660 55.300 0.014 0.000 0.936 155 M CB 1.556 34.165 32.600 0.015 0.000 1.713 155 M HN 0.619 nan 8.290 nan 0.000 0.460 156 Q N 1.318 121.125 119.800 0.013 0.000 2.462 156 Q HA 0.878 5.218 4.340 -0.000 0.000 0.285 156 Q C -1.938 174.069 176.000 0.012 0.000 1.035 156 Q CA -0.880 54.931 55.803 0.012 0.000 0.799 156 Q CB 3.310 32.056 28.738 0.013 0.000 1.452 156 Q HN 0.796 nan 8.270 nan 0.000 0.404 157 I N 0.347 120.923 120.570 0.011 0.000 2.769 157 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 157 I C -1.379 174.745 176.117 0.011 0.000 1.128 157 I CA -0.754 60.552 61.300 0.010 0.000 1.031 157 I CB 2.301 40.307 38.000 0.010 0.000 1.235 157 I HN 0.796 nan 8.210 nan 0.000 0.423 158 R N 0.000 120.506 120.500 0.010 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 56.106 56.100 0.010 0.000 0.921 158 R CB 0.000 30.306 30.300 0.010 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535