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 1o9r_1_C DATA FIRST_RESID 4 DATA SEQUENCE HKTKNDLPSN AKSTVIGILN ESLASVIDLA LVTKQAHWNL KGPQFIAVHE DATA SEQUENCE LLDTFRTQLD NHGDTIAERV VQLGGTALGS LQAVSSTTKL KAYPTDIYKI DATA SEQUENCE HDHLDALIER YGEVANMIRK AIDDSDEAGD PTTADIFTAA SRDLDKSLWF DATA SEQUENCE LEAHVQEKS 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.327 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 5 K N 1.309 121.775 120.400 0.110 0.000 2.120 5 K HA 0.528 4.848 4.320 -0.000 0.000 0.245 5 K C 0.117 176.749 176.600 0.054 0.000 1.024 5 K CA -0.350 55.973 56.287 0.060 0.000 0.906 5 K CB 1.251 33.773 32.500 0.038 0.000 1.051 5 K HN 0.382 nan 8.250 nan 0.000 0.491 6 T N -0.074 114.500 114.554 0.034 0.000 2.933 6 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 6 T C 0.167 174.876 174.700 0.014 0.000 1.092 6 T CA -0.805 61.308 62.100 0.021 0.000 1.008 6 T CB 0.996 69.874 68.868 0.017 0.000 1.102 6 T HN 0.376 nan 8.240 nan 0.000 0.469 7 K N 2.404 122.809 120.400 0.009 0.000 2.365 7 K HA 0.034 4.354 4.320 -0.000 0.000 0.199 7 K C 0.806 177.409 176.600 0.005 0.000 1.045 7 K CA 0.196 56.486 56.287 0.006 0.000 0.962 7 K CB -0.601 31.901 32.500 0.003 0.000 0.759 7 K HN 0.660 nan 8.250 nan 0.000 0.469 8 N N 3.006 121.709 118.700 0.004 0.000 2.374 8 N HA -0.111 4.629 4.740 -0.000 0.000 0.269 8 N C 0.246 175.758 175.510 0.005 0.000 1.310 8 N CA -0.021 53.031 53.050 0.003 0.000 0.877 8 N CB 0.498 38.986 38.487 0.002 0.000 1.096 8 N HN 0.052 nan 8.380 nan 0.000 0.484 9 D N 3.631 124.033 120.400 0.004 0.000 2.325 9 D HA -0.022 4.618 4.640 -0.000 0.000 0.225 9 D C 0.321 176.625 176.300 0.005 0.000 1.096 9 D CA -0.431 53.572 54.000 0.005 0.000 0.844 9 D CB -0.180 40.622 40.800 0.004 0.000 0.925 9 D HN 0.343 nan 8.370 nan 0.000 0.513 10 L N 1.284 122.511 121.223 0.006 0.000 2.559 10 L HA 0.188 4.528 4.340 -0.000 0.000 0.282 10 L C -2.189 174.686 176.870 0.008 0.000 1.232 10 L CA -0.926 53.918 54.840 0.007 0.000 0.885 10 L CB 0.032 42.096 42.059 0.009 0.000 1.131 10 L HN -0.153 nan 8.230 nan 0.000 0.498 11 P HA 0.047 nan 4.420 nan 0.000 0.266 11 P C 0.395 177.701 177.300 0.009 0.000 1.193 11 P CA 0.151 63.256 63.100 0.008 0.000 0.770 11 P CB 0.619 32.324 31.700 0.007 0.000 0.836 12 S N 1.879 117.584 115.700 0.008 0.000 2.374 12 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 12 S C 1.491 176.097 174.600 0.009 0.000 1.037 12 S CA 1.997 60.203 58.200 0.009 0.000 1.024 12 S CB -0.839 62.365 63.200 0.007 0.000 0.861 12 S HN 0.676 nan 8.310 nan 0.000 0.456 13 N N 2.074 120.779 118.700 0.008 0.000 2.409 13 N HA 0.127 4.867 4.740 -0.000 0.000 0.179 13 N C 1.373 176.890 175.510 0.011 0.000 1.032 13 N CA 1.053 54.108 53.050 0.009 0.000 0.898 13 N CB -0.658 37.833 38.487 0.006 0.000 0.971 13 N HN 0.355 nan 8.380 nan 0.000 0.441 14 A N 1.223 124.050 122.820 0.012 0.000 1.897 14 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 14 A C 2.105 179.701 177.584 0.021 0.000 1.181 14 A CA 1.053 53.100 52.037 0.016 0.000 0.620 14 A CB -0.413 18.596 19.000 0.016 0.000 0.821 14 A HN 0.248 nan 8.150 nan 0.000 0.443 15 K N -0.066 120.345 120.400 0.018 0.000 2.032 15 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 15 K C 2.411 179.025 176.600 0.022 0.000 1.048 15 K CA 1.636 57.935 56.287 0.020 0.000 0.927 15 K CB -0.288 32.222 32.500 0.017 0.000 0.712 15 K HN 0.399 nan 8.250 nan 0.000 0.441 16 S N 0.404 116.115 115.700 0.019 0.000 2.353 16 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 16 S C 2.074 176.686 174.600 0.021 0.000 1.035 16 S CA 1.817 60.028 58.200 0.018 0.000 1.025 16 S CB -0.392 62.816 63.200 0.013 0.000 0.902 16 S HN 0.354 nan 8.310 nan 0.000 0.440 17 T N 1.955 116.521 114.554 0.020 0.000 2.665 17 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 17 T C 1.870 176.591 174.700 0.035 0.000 1.035 17 T CA 1.531 63.644 62.100 0.021 0.000 1.151 17 T CB -0.437 68.441 68.868 0.017 0.000 0.862 17 T HN 0.199 nan 8.240 nan 0.000 0.438 18 V N 0.923 120.865 119.914 0.045 0.000 2.667 18 V HA -0.037 4.083 4.120 -0.000 0.000 0.252 18 V C 2.293 178.436 176.094 0.081 0.000 1.065 18 V CA 1.015 63.361 62.300 0.076 0.000 1.083 18 V CB -0.608 31.260 31.823 0.076 0.000 0.692 18 V HN 0.475 nan 8.190 nan 0.000 0.468 19 I N 0.955 121.557 120.570 0.053 0.000 2.226 19 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 19 I C 2.602 178.750 176.117 0.052 0.000 1.100 19 I CA 1.756 63.084 61.300 0.046 0.000 1.374 19 I CB -0.837 37.182 38.000 0.031 0.000 1.057 19 I HN 0.395 nan 8.210 nan 0.000 0.413 20 G N 1.068 109.894 108.800 0.043 0.000 2.418 20 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 20 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 20 G C 1.691 176.620 174.900 0.048 0.000 1.158 20 G CA 0.644 45.766 45.100 0.036 0.000 0.771 20 G HN 0.317 nan 8.290 nan 0.000 0.545 21 I N 0.278 120.885 120.570 0.061 0.000 2.179 21 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 21 I C 2.743 178.962 176.117 0.171 0.000 1.088 21 I CA 0.704 62.044 61.300 0.066 0.000 1.357 21 I CB -0.264 37.769 38.000 0.055 0.000 1.051 21 I HN 0.131 nan 8.210 nan 0.000 0.409 22 L N 0.384 121.747 121.223 0.233 0.000 1.989 22 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 22 L C 2.340 179.290 176.870 0.134 0.000 1.071 22 L CA 1.458 56.440 54.840 0.236 0.000 0.749 22 L CB -0.727 41.393 42.059 0.103 0.000 0.890 22 L HN 0.304 nan 8.230 nan 0.000 0.431 23 N N -0.412 118.336 118.700 0.080 0.000 2.244 23 N HA -0.198 4.542 4.740 -0.000 0.000 0.183 23 N C 1.742 177.280 175.510 0.047 0.000 1.016 23 N CA 0.960 54.040 53.050 0.051 0.000 0.866 23 N CB -0.026 38.482 38.487 0.034 0.000 0.980 23 N HN 0.413 nan 8.380 nan 0.000 0.430 24 E N 0.362 120.591 120.200 0.048 0.000 2.051 24 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 24 E C 1.535 178.154 176.600 0.032 0.000 0.991 24 E CA 1.016 57.433 56.400 0.027 0.000 0.799 24 E CB 0.104 29.810 29.700 0.010 0.000 0.748 24 E HN 0.120 nan 8.360 nan 0.000 0.449 25 S N 0.726 116.467 115.700 0.067 0.000 2.383 25 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 25 S C 1.832 176.474 174.600 0.069 0.000 1.026 25 S CA 0.852 59.101 58.200 0.082 0.000 0.981 25 S CB -0.317 63.021 63.200 0.229 0.000 0.818 25 S HN 0.280 nan 8.310 nan 0.000 0.472 26 L N 2.097 123.363 121.223 0.072 0.000 2.013 26 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 26 L C 2.320 179.201 176.870 0.017 0.000 1.073 26 L CA 2.115 56.977 54.840 0.038 0.000 0.753 26 L CB -1.018 41.059 42.059 0.029 0.000 0.890 26 L HN 0.253 nan 8.230 nan 0.000 0.432 27 A N -1.625 121.204 122.820 0.016 0.000 1.877 27 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 27 A C 2.392 179.974 177.584 -0.005 0.000 1.186 27 A CA 2.098 54.138 52.037 0.006 0.000 0.620 27 A CB -1.031 17.974 19.000 0.009 0.000 0.822 27 A HN 0.535 nan 8.150 nan 0.000 0.443 28 S N -0.686 115.009 115.700 -0.009 0.000 2.423 28 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 28 S C 1.819 176.388 174.600 -0.051 0.000 1.014 28 S CA 1.169 59.353 58.200 -0.028 0.000 0.965 28 S CB -0.260 62.921 63.200 -0.033 0.000 0.785 28 S HN 0.331 nan 8.310 nan 0.000 0.495 29 V N 1.880 121.771 119.914 -0.039 0.000 2.358 29 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 29 V C 1.996 178.056 176.094 -0.056 0.000 1.047 29 V CA 1.381 63.646 62.300 -0.058 0.000 1.035 29 V CB -0.513 31.300 31.823 -0.017 0.000 0.658 29 V HN 0.458 nan 8.190 nan 0.000 0.452 30 I N 0.264 120.815 120.570 -0.031 0.000 2.226 30 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 30 I C 2.429 178.524 176.117 -0.037 0.000 1.100 30 I CA 1.794 63.077 61.300 -0.028 0.000 1.374 30 I CB -0.426 37.567 38.000 -0.012 0.000 1.057 30 I HN 0.371 nan 8.210 nan 0.000 0.413 31 D N 1.168 121.549 120.400 -0.033 0.000 2.104 31 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 31 D C 2.101 178.363 176.300 -0.063 0.000 0.994 31 D CA 1.371 55.352 54.000 -0.031 0.000 0.830 31 D CB -0.102 40.690 40.800 -0.014 0.000 0.959 31 D HN 0.162 nan 8.370 nan 0.000 0.452 32 L N 0.486 121.650 121.223 -0.098 0.000 2.131 32 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 32 L C 2.271 179.055 176.870 -0.143 0.000 1.092 32 L CA 1.872 56.614 54.840 -0.163 0.000 0.759 32 L CB -0.756 41.119 42.059 -0.306 0.000 0.903 32 L HN 0.069 nan 8.230 nan 0.000 0.435 33 A N -0.668 122.086 122.820 -0.110 0.000 1.902 33 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 33 A C 2.207 179.721 177.584 -0.116 0.000 1.181 33 A CA 1.851 53.834 52.037 -0.091 0.000 0.623 33 A CB -0.766 18.195 19.000 -0.065 0.000 0.818 33 A HN 0.480 nan 8.150 nan 0.000 0.443 34 L N -0.704 120.461 121.223 -0.097 0.000 2.056 34 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 34 L C 2.490 179.249 176.870 -0.186 0.000 1.078 34 L CA 0.989 55.769 54.840 -0.101 0.000 0.749 34 L CB -0.729 41.312 42.059 -0.030 0.000 0.901 34 L HN 0.219 nan 8.230 nan 0.000 0.433 35 V N -0.255 119.537 119.914 -0.204 0.000 2.392 35 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 35 V C 2.578 178.431 176.094 -0.402 0.000 1.059 35 V CA 2.386 64.450 62.300 -0.393 0.000 1.051 35 V CB -0.688 30.977 31.823 -0.262 0.000 0.658 35 V HN 0.496 nan 8.190 nan 0.000 0.455 36 T N -0.861 113.567 114.554 -0.210 0.000 2.821 36 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 36 T C 2.019 176.516 174.700 -0.338 0.000 1.046 36 T CA 1.013 63.027 62.100 -0.143 0.000 1.139 36 T CB -0.152 68.722 68.868 0.010 0.000 0.871 36 T HN 0.290 nan 8.240 nan 0.000 0.454 37 K N 0.958 121.059 120.400 -0.499 0.000 2.103 37 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 37 K C 2.426 178.387 176.600 -1.065 0.000 1.052 37 K CA 0.917 56.636 56.287 -0.947 0.000 0.945 37 K CB -0.385 31.450 32.500 -1.108 0.000 0.722 37 K HN 0.259 nan 8.250 nan 0.000 0.443 38 Q N 1.031 120.486 119.800 -0.576 0.000 2.096 38 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 38 Q C 1.772 177.697 176.000 -0.125 0.000 0.982 38 Q CA 2.132 57.839 55.803 -0.160 0.000 0.850 38 Q CB -0.304 28.342 28.738 -0.154 0.000 0.901 38 Q HN 0.263 nan 8.270 nan 0.000 0.422 39 A N -0.805 121.841 122.820 -0.289 0.000 1.897 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 39 A C 1.983 179.364 177.584 -0.338 0.000 1.181 39 A CA 1.615 53.449 52.037 -0.339 0.000 0.620 39 A CB -1.092 17.810 19.000 -0.164 0.000 0.821 39 A HN 0.730 nan 8.150 nan 0.000 0.443 40 H N -1.592 117.241 119.070 -0.395 0.000 2.319 40 H HA -0.226 4.330 4.556 0.000 0.000 0.297 40 H C 1.774 177.097 175.328 -0.008 0.000 1.097 40 H CA 2.528 58.369 56.048 -0.345 0.000 1.285 40 H CB -0.230 29.170 29.762 -0.603 0.000 1.368 40 H HN 0.611 nan 8.280 nan 0.000 0.495 41 W N 0.417 121.733 121.300 0.026 0.000 2.418 41 W HA 0.023 4.683 4.660 0.000 0.000 0.292 41 W C 1.408 177.985 176.519 0.095 0.000 1.213 41 W CA 0.595 57.974 57.345 0.058 0.000 1.283 41 W CB -0.484 29.042 29.460 0.111 0.000 1.119 41 W HN 0.371 nan 8.180 nan 0.000 0.542 42 N N 0.585 119.454 118.700 0.281 0.000 2.236 42 N HA 0.006 4.746 4.740 -0.000 0.000 0.196 42 N C 0.414 176.085 175.510 0.268 0.000 1.114 42 N CA 0.149 53.386 53.050 0.312 0.000 0.859 42 N CB 0.312 39.017 38.487 0.362 0.000 0.982 42 N HN -0.062 nan 8.380 nan 0.000 0.493 43 L N 0.075 121.336 121.223 0.063 0.000 2.439 43 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 43 L C 0.018 177.090 176.870 0.336 0.000 1.179 43 L CA -0.142 54.780 54.840 0.136 0.000 0.828 43 L CB -0.472 41.561 42.059 -0.043 0.000 1.106 43 L HN -0.149 nan 8.230 nan 0.000 0.467 44 K N 1.422 122.006 120.400 0.307 0.000 2.498 44 K HA 0.854 5.174 4.320 -0.000 0.000 0.254 44 K C -0.359 176.357 176.600 0.193 0.000 0.933 44 K CA -0.436 55.978 56.287 0.211 0.000 0.806 44 K CB 2.385 34.960 32.500 0.125 0.000 1.301 44 K HN 1.181 nan 8.250 nan 0.000 0.432 45 G N 1.388 110.280 108.800 0.153 0.000 2.369 45 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.295 45 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.295 45 G C -2.702 172.279 174.900 0.134 0.000 1.298 45 G CA -0.988 44.192 45.100 0.133 0.000 0.940 45 G HN 0.318 nan 8.290 nan 0.000 0.536 46 P HA 0.038 nan 4.420 nan 0.000 0.222 46 P C 1.129 178.487 177.300 0.097 0.000 1.147 46 P CA 1.174 64.327 63.100 0.087 0.000 0.790 46 P CB 0.165 31.904 31.700 0.066 0.000 0.780 47 Q N -2.161 117.701 119.800 0.103 0.000 2.212 47 Q HA 0.166 4.506 4.340 -0.000 0.000 0.213 47 Q C 1.113 177.153 176.000 0.068 0.000 0.874 47 Q CA -0.296 55.553 55.803 0.076 0.000 0.965 47 Q CB -0.931 27.846 28.738 0.064 0.000 1.074 47 Q HN 0.145 nan 8.270 nan 0.000 0.473 48 F N 1.129 121.075 119.950 -0.007 0.000 2.032 48 F HA -0.344 4.183 4.527 0.000 0.000 0.297 48 F C 1.638 177.425 175.800 -0.021 0.000 1.125 48 F CA 1.800 59.784 58.000 -0.028 0.000 1.202 48 F CB -0.228 38.737 39.000 -0.057 0.000 0.958 48 F HN 0.272 nan 8.300 nan 0.000 0.491 49 I N 0.686 121.195 120.570 -0.101 0.000 2.315 49 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 49 I C 2.375 178.376 176.117 -0.193 0.000 1.117 49 I CA 1.649 62.813 61.300 -0.227 0.000 1.404 49 I CB -1.078 36.953 38.000 0.052 0.000 1.071 49 I HN 0.266 nan 8.210 nan 0.000 0.419 50 A N -0.555 122.196 122.820 -0.116 0.000 1.898 50 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 50 A C 2.342 179.822 177.584 -0.174 0.000 1.181 50 A CA 2.045 54.017 52.037 -0.108 0.000 0.620 50 A CB -1.089 17.880 19.000 -0.052 0.000 0.819 50 A HN 0.301 nan 8.150 nan 0.000 0.442 51 V N -0.749 119.036 119.914 -0.215 0.000 2.488 51 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 51 V C 2.397 178.314 176.094 -0.295 0.000 1.046 51 V CA 2.211 64.337 62.300 -0.290 0.000 1.053 51 V CB -0.986 30.668 31.823 -0.281 0.000 0.679 51 V HN 0.841 nan 8.190 nan 0.000 0.458 52 H N 0.948 119.720 119.070 -0.496 0.000 2.319 52 H HA -0.194 4.362 4.556 0.000 0.000 0.297 52 H C 2.267 177.481 175.328 -0.190 0.000 1.097 52 H CA 2.409 58.165 56.048 -0.488 0.000 1.285 52 H CB 0.081 29.215 29.762 -1.047 0.000 1.368 52 H HN 0.520 nan 8.280 nan 0.000 0.495 53 E N -0.467 119.629 120.200 -0.173 0.000 2.107 53 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 53 E C 2.204 178.655 176.600 -0.248 0.000 0.982 53 E CA 0.777 57.079 56.400 -0.163 0.000 0.809 53 E CB -0.071 29.581 29.700 -0.080 0.000 0.756 53 E HN 0.354 nan 8.360 nan 0.000 0.459 54 L N 1.256 122.295 121.223 -0.307 0.000 2.042 54 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 54 L C 2.025 178.467 176.870 -0.714 0.000 1.076 54 L CA 1.563 56.122 54.840 -0.468 0.000 0.749 54 L CB -0.324 41.442 42.059 -0.488 0.000 0.893 54 L HN 0.108 nan 8.230 nan 0.000 0.432 55 L N -0.787 120.085 121.223 -0.585 0.000 2.191 55 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 55 L C 2.104 178.729 176.870 -0.408 0.000 1.103 55 L CA 0.978 55.511 54.840 -0.513 0.000 0.769 55 L CB -0.789 41.078 42.059 -0.321 0.000 0.908 55 L HN 0.284 nan 8.230 nan 0.000 0.438 56 D N -0.563 119.571 120.400 -0.444 0.000 2.144 56 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 56 D C 2.197 178.371 176.300 -0.210 0.000 0.978 56 D CA 1.389 55.148 54.000 -0.401 0.000 0.833 56 D CB -0.056 40.516 40.800 -0.380 0.000 0.961 56 D HN 0.204 nan 8.370 nan 0.000 0.470 57 T N 0.130 114.580 114.554 -0.174 0.000 2.746 57 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 57 T C 1.939 176.718 174.700 0.132 0.000 1.039 57 T CA 0.666 62.747 62.100 -0.032 0.000 1.142 57 T CB -0.421 68.439 68.868 -0.013 0.000 0.866 57 T HN 0.242 nan 8.240 nan 0.000 0.444 58 F N 1.074 120.997 119.950 -0.045 0.000 2.134 58 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 58 F C 2.842 178.642 175.800 -0.001 0.000 1.097 58 F CA 0.681 58.691 58.000 0.017 0.000 1.264 58 F CB -0.168 38.870 39.000 0.064 0.000 1.001 58 F HN 0.030 nan 8.300 nan 0.000 0.479 59 R N 0.981 121.548 120.500 0.111 0.000 2.091 59 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 59 R C 1.912 178.204 176.300 -0.014 0.000 1.136 59 R CA 2.189 58.286 56.100 -0.005 0.000 0.959 59 R CB -1.193 29.021 30.300 -0.142 0.000 0.856 59 R HN 0.033 nan 8.270 nan 0.000 0.437 60 T N 0.799 115.341 114.554 -0.020 0.000 2.746 60 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 60 T C 1.670 176.355 174.700 -0.025 0.000 1.039 60 T CA 1.677 63.758 62.100 -0.031 0.000 1.142 60 T CB -0.163 68.687 68.868 -0.030 0.000 0.866 60 T HN 0.428 nan 8.240 nan 0.000 0.444 61 Q N 0.352 120.165 119.800 0.022 0.000 2.084 61 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 61 Q C 2.410 178.428 176.000 0.030 0.000 0.978 61 Q CA 1.136 56.948 55.803 0.014 0.000 0.844 61 Q CB -0.386 28.422 28.738 0.117 0.000 0.898 61 Q HN 0.467 nan 8.270 nan 0.000 0.426 62 L N 0.726 121.986 121.223 0.062 0.000 2.083 62 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 62 L C 1.771 178.644 176.870 0.004 0.000 1.083 62 L CA 0.818 55.685 54.840 0.045 0.000 0.752 62 L CB -0.402 41.654 42.059 -0.004 0.000 0.899 62 L HN 0.190 nan 8.230 nan 0.000 0.433 63 D N -0.033 120.350 120.400 -0.027 0.000 2.117 63 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 63 D C 1.972 178.231 176.300 -0.070 0.000 0.987 63 D CA 1.035 55.009 54.000 -0.043 0.000 0.829 63 D CB -0.277 40.494 40.800 -0.048 0.000 0.961 63 D HN 0.254 nan 8.370 nan 0.000 0.460 64 N N 0.136 118.760 118.700 -0.127 0.000 2.142 64 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 64 N C 1.681 177.048 175.510 -0.238 0.000 1.023 64 N CA 0.820 53.745 53.050 -0.208 0.000 0.852 64 N CB -0.387 37.919 38.487 -0.301 0.000 0.998 64 N HN 0.412 nan 8.380 nan 0.000 0.424 65 H N -0.367 118.678 119.070 -0.043 0.000 2.428 65 H HA 0.093 4.649 4.556 -0.000 0.000 0.296 65 H C 2.028 177.320 175.328 -0.061 0.000 1.062 65 H CA 1.190 57.205 56.048 -0.055 0.000 1.350 65 H CB -0.439 29.297 29.762 -0.044 0.000 1.403 65 H HN 0.259 nan 8.280 nan 0.000 0.533 66 G N 0.570 109.402 108.800 0.053 0.000 2.408 66 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 66 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 66 G C 1.509 176.399 174.900 -0.016 0.000 1.150 66 G CA 1.005 46.113 45.100 0.013 0.000 0.776 66 G HN 0.400 nan 8.290 nan 0.000 0.542 67 D N -0.094 120.287 120.400 -0.032 0.000 2.117 67 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 67 D C 2.544 178.815 176.300 -0.049 0.000 0.987 67 D CA 1.693 55.668 54.000 -0.042 0.000 0.829 67 D CB -0.082 40.688 40.800 -0.049 0.000 0.961 67 D HN 0.232 nan 8.370 nan 0.000 0.460 68 T N -0.094 114.426 114.554 -0.056 0.000 2.746 68 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 68 T C 2.043 176.685 174.700 -0.096 0.000 1.039 68 T CA 0.890 62.950 62.100 -0.067 0.000 1.142 68 T CB -0.227 68.611 68.868 -0.050 0.000 0.866 68 T HN 0.200 nan 8.240 nan 0.000 0.444 69 I N 1.190 121.699 120.570 -0.102 0.000 2.252 69 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 69 I C 2.882 178.947 176.117 -0.087 0.000 1.102 69 I CA 1.088 62.297 61.300 -0.152 0.000 1.385 69 I CB -0.392 37.542 38.000 -0.110 0.000 1.064 69 I HN 0.196 nan 8.210 nan 0.000 0.414 70 A N 0.295 123.086 122.820 -0.050 0.000 1.930 70 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 70 A C 2.167 179.729 177.584 -0.036 0.000 1.175 70 A CA 1.510 53.528 52.037 -0.032 0.000 0.627 70 A CB -0.526 18.460 19.000 -0.022 0.000 0.815 70 A HN 0.438 nan 8.150 nan 0.000 0.443 71 E N -0.961 119.212 120.200 -0.046 0.000 2.150 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 71 E C 2.206 178.778 176.600 -0.047 0.000 0.985 71 E CA 1.003 57.377 56.400 -0.043 0.000 0.814 71 E CB -0.083 29.590 29.700 -0.046 0.000 0.752 71 E HN 0.441 nan 8.360 nan 0.000 0.466 72 R N 0.945 121.406 120.500 -0.065 0.000 2.092 72 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 72 R C 2.035 178.311 176.300 -0.041 0.000 1.119 72 R CA 0.820 56.881 56.100 -0.065 0.000 0.970 72 R CB -0.650 29.584 30.300 -0.111 0.000 0.864 72 R HN -0.001 nan 8.270 nan 0.000 0.440 73 V N -0.237 119.657 119.914 -0.033 0.000 2.282 73 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 73 V C 2.228 178.319 176.094 -0.005 0.000 1.057 73 V CA 2.063 64.358 62.300 -0.009 0.000 1.032 73 V CB -0.452 31.370 31.823 -0.001 0.000 0.645 73 V HN 0.189 nan 8.190 nan 0.000 0.447 74 V N -0.812 119.094 119.914 -0.013 0.000 2.453 74 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 74 V C 2.383 178.469 176.094 -0.014 0.000 1.048 74 V CA 1.832 64.124 62.300 -0.013 0.000 1.049 74 V CB -0.746 31.063 31.823 -0.024 0.000 0.672 74 V HN 0.572 nan 8.190 nan 0.000 0.457 75 Q N -0.206 119.582 119.800 -0.020 0.000 2.181 75 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 75 Q C 1.902 177.898 176.000 -0.007 0.000 0.980 75 Q CA 1.318 57.111 55.803 -0.018 0.000 0.862 75 Q CB -0.179 28.545 28.738 -0.024 0.000 0.905 75 Q HN 0.545 nan 8.270 nan 0.000 0.429 76 L N -0.941 120.280 121.223 -0.002 0.000 2.612 76 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 76 L C 0.955 177.835 176.870 0.017 0.000 1.140 76 L CA 0.348 55.192 54.840 0.007 0.000 0.896 76 L CB -0.002 42.062 42.059 0.008 0.000 1.065 76 L HN 0.423 nan 8.230 nan 0.000 0.447 77 G N -0.295 108.517 108.800 0.021 0.000 2.157 77 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 77 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 77 G C 0.453 175.383 174.900 0.049 0.000 0.982 77 G CA -0.162 44.963 45.100 0.042 0.000 0.650 77 G HN 0.509 nan 8.290 nan 0.000 0.527 78 G N -1.211 107.609 108.800 0.033 0.000 2.583 78 G HA2 0.640 4.600 3.960 -0.000 0.000 0.280 78 G HA3 0.640 4.600 3.960 -0.000 0.000 0.280 78 G C -0.317 174.605 174.900 0.036 0.000 1.376 78 G CA 0.354 45.475 45.100 0.035 0.000 1.043 78 G HN 0.607 nan 8.290 nan 0.000 0.538 79 T N 0.610 115.184 114.554 0.032 0.000 2.770 79 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 79 T C 0.328 175.038 174.700 0.017 0.000 0.988 79 T CA -0.055 62.061 62.100 0.027 0.000 0.957 79 T CB 1.229 70.117 68.868 0.032 0.000 0.930 79 T HN 0.793 nan 8.240 nan 0.000 0.443 80 A N 3.933 126.759 122.820 0.010 0.000 2.440 80 A HA 0.584 4.904 4.320 -0.000 0.000 0.251 80 A C -0.038 177.551 177.584 0.009 0.000 1.089 80 A CA -0.348 51.693 52.037 0.006 0.000 0.779 80 A CB -0.069 18.930 19.000 -0.003 0.000 1.022 80 A HN 0.889 nan 8.150 nan 0.000 0.492 81 L N 3.511 124.740 121.223 0.011 0.000 2.356 81 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 81 L C 1.014 177.890 176.870 0.010 0.000 1.029 81 L CA -0.124 54.723 54.840 0.012 0.000 0.897 81 L CB 1.351 43.418 42.059 0.014 0.000 1.256 81 L HN 0.911 nan 8.230 nan 0.000 0.444 82 G N 0.252 109.057 108.800 0.008 0.000 3.839 82 G HA2 0.058 4.018 3.960 -0.000 0.000 0.286 82 G HA3 0.058 4.018 3.960 -0.000 0.000 0.286 82 G C 0.495 175.400 174.900 0.008 0.000 1.005 82 G CA 0.047 45.151 45.100 0.007 0.000 0.824 82 G HN 0.527 nan 8.290 nan 0.000 0.489 83 S N -0.172 115.534 115.700 0.010 0.000 2.600 83 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 83 S C 1.533 176.140 174.600 0.013 0.000 1.325 83 S CA -0.410 57.796 58.200 0.011 0.000 1.002 83 S CB 1.352 64.559 63.200 0.012 0.000 0.921 83 S HN 0.146 nan 8.310 nan 0.000 0.554 84 L N 1.025 122.257 121.223 0.016 0.000 2.051 84 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 84 L C 2.477 179.358 176.870 0.017 0.000 1.076 84 L CA 2.106 56.957 54.840 0.019 0.000 0.758 84 L CB -1.168 40.904 42.059 0.021 0.000 0.890 84 L HN 0.815 nan 8.230 nan 0.000 0.433 85 Q N -0.530 119.280 119.800 0.016 0.000 2.123 85 Q HA 0.036 4.376 4.340 -0.000 0.000 0.199 85 Q C 2.302 178.310 176.000 0.014 0.000 0.966 85 Q CA 1.653 57.465 55.803 0.015 0.000 0.845 85 Q CB -0.639 28.108 28.738 0.014 0.000 0.907 85 Q HN 0.648 nan 8.270 nan 0.000 0.439 86 A N -0.036 122.791 122.820 0.013 0.000 1.898 86 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 86 A C 2.264 179.855 177.584 0.012 0.000 1.181 86 A CA 1.393 53.438 52.037 0.012 0.000 0.620 86 A CB -0.708 18.299 19.000 0.012 0.000 0.819 86 A HN 0.220 nan 8.150 nan 0.000 0.442 87 V N -0.189 119.732 119.914 0.012 0.000 2.343 87 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 87 V C 2.760 178.862 176.094 0.013 0.000 1.051 87 V CA 2.300 64.606 62.300 0.011 0.000 1.036 87 V CB -0.802 31.027 31.823 0.010 0.000 0.654 87 V HN 0.544 nan 8.190 nan 0.000 0.451 88 S N 0.754 116.463 115.700 0.016 0.000 2.382 88 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 88 S C 2.159 176.768 174.600 0.015 0.000 1.027 88 S CA 1.651 59.862 58.200 0.017 0.000 0.991 88 S CB -0.323 62.889 63.200 0.019 0.000 0.823 88 S HN 0.821 nan 8.310 nan 0.000 0.469 89 S N 0.208 115.915 115.700 0.013 0.000 2.489 89 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 89 S C 1.376 175.981 174.600 0.009 0.000 0.995 89 S CA 0.987 59.193 58.200 0.011 0.000 0.934 89 S CB -0.218 62.989 63.200 0.010 0.000 0.771 89 S HN 0.409 nan 8.310 nan 0.000 0.522 90 T N 0.728 115.287 114.554 0.009 0.000 2.959 90 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 90 T C 0.689 175.392 174.700 0.005 0.000 1.003 90 T CA 0.232 62.337 62.100 0.007 0.000 0.950 90 T CB 0.321 69.194 68.868 0.009 0.000 1.090 90 T HN 0.486 nan 8.240 nan 0.000 0.503 91 T N 2.137 116.695 114.554 0.006 0.000 2.937 91 T HA 0.043 4.393 4.350 -0.000 0.000 0.316 91 T C 0.898 175.600 174.700 0.003 0.000 1.079 91 T CA 0.138 62.240 62.100 0.003 0.000 1.131 91 T CB 0.332 69.204 68.868 0.007 0.000 1.000 91 T HN -0.100 nan 8.240 nan 0.000 0.549 92 K N 3.654 124.053 120.400 -0.003 0.000 2.358 92 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 92 K C 0.287 176.889 176.600 0.003 0.000 1.025 92 K CA 0.085 56.370 56.287 -0.003 0.000 1.104 92 K CB 0.113 32.607 32.500 -0.011 0.000 0.855 92 K HN 0.561 nan 8.250 nan 0.000 0.531 93 L N 1.615 122.844 121.223 0.009 0.000 2.357 93 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 93 L C 0.195 177.085 176.870 0.034 0.000 1.080 93 L CA -0.888 53.966 54.840 0.023 0.000 0.803 93 L CB 0.623 42.699 42.059 0.029 0.000 1.174 93 L HN -0.263 nan 8.230 nan 0.000 0.443 94 K N 1.735 122.159 120.400 0.039 0.000 2.237 94 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 94 K C 0.004 176.639 176.600 0.058 0.000 1.015 94 K CA -0.260 56.048 56.287 0.035 0.000 0.949 94 K CB 0.847 33.359 32.500 0.019 0.000 0.976 94 K HN 0.643 nan 8.250 nan 0.000 0.472 95 A N 2.391 125.242 122.820 0.051 0.000 2.587 95 A HA -0.061 4.259 4.320 -0.000 0.000 0.235 95 A C -0.628 177.013 177.584 0.095 0.000 1.044 95 A CA 0.207 52.290 52.037 0.077 0.000 0.754 95 A CB -0.470 18.561 19.000 0.052 0.000 0.968 95 A HN 0.619 nan 8.150 nan 0.000 0.509 96 Y N 4.534 124.846 120.300 0.021 0.000 2.359 96 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 96 Y C -1.575 174.330 175.900 0.008 0.000 1.143 96 Y CA -1.618 56.495 58.100 0.021 0.000 1.318 96 Y CB 0.714 39.200 38.460 0.045 0.000 1.234 96 Y HN 0.559 nan 8.280 nan 0.000 0.522 97 P HA 0.042 nan 4.420 nan 0.000 0.271 97 P C -0.039 177.211 177.300 -0.084 0.000 1.220 97 P CA -0.080 62.879 63.100 -0.236 0.000 0.768 97 P CB 0.921 32.406 31.700 -0.358 0.000 0.848 98 T N -2.342 112.210 114.554 -0.004 0.000 3.122 98 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 98 T C 0.342 175.013 174.700 -0.049 0.000 1.067 98 T CA -0.101 62.031 62.100 0.053 0.000 0.966 98 T CB -0.521 68.409 68.868 0.103 0.000 1.002 98 T HN 0.394 nan 8.240 nan 0.000 0.542 99 D N 1.526 121.831 120.400 -0.159 0.000 2.696 99 D HA 0.211 4.851 4.640 -0.000 0.000 0.269 99 D C 0.313 176.352 176.300 -0.435 0.000 1.319 99 D CA -0.727 53.160 54.000 -0.189 0.000 0.826 99 D CB -0.594 40.197 40.800 -0.015 0.000 1.086 99 D HN 0.714 nan 8.370 nan 0.000 0.481 100 I N -3.608 116.539 120.570 -0.705 0.000 2.603 100 I HA 0.597 4.767 4.170 -0.000 0.000 0.300 100 I C -0.516 174.996 176.117 -1.008 0.000 1.017 100 I CA -1.132 59.721 61.300 -0.745 0.000 1.098 100 I CB 1.722 39.321 38.000 -0.670 0.000 1.279 100 I HN -0.253 nan 8.210 nan 0.000 0.437 101 Y N 1.697 121.976 120.300 -0.035 0.000 2.728 101 Y HA 0.323 4.873 4.550 0.000 0.000 0.267 101 Y C 0.484 176.498 175.900 0.191 0.000 1.169 101 Y CA -0.533 57.681 58.100 0.190 0.000 1.168 101 Y CB 0.136 38.666 38.460 0.117 0.000 1.370 101 Y HN 0.344 nan 8.280 nan 0.000 0.482 102 K N 2.095 122.593 120.400 0.163 0.000 2.524 102 K HA 0.006 4.326 4.320 -0.000 0.000 0.279 102 K C 0.836 177.491 176.600 0.091 0.000 0.993 102 K CA 0.180 56.526 56.287 0.097 0.000 1.030 102 K CB 0.659 33.127 32.500 -0.052 0.000 0.891 102 K HN 0.242 nan 8.250 nan 0.000 0.488 103 I N 2.716 123.385 120.570 0.165 0.000 2.208 103 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 103 I C 2.512 178.698 176.117 0.116 0.000 1.097 103 I CA 1.367 62.763 61.300 0.159 0.000 1.363 103 I CB -0.514 37.567 38.000 0.134 0.000 1.051 103 I HN 0.774 nan 8.210 nan 0.000 0.413 104 H N 0.155 119.276 119.070 0.085 0.000 2.457 104 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 104 H C 1.229 176.581 175.328 0.039 0.000 1.064 104 H CA 1.315 57.398 56.048 0.059 0.000 1.330 104 H CB -0.489 29.302 29.762 0.048 0.000 1.395 104 H HN 0.331 nan 8.280 nan 0.000 0.541 105 D N 0.882 120.932 120.400 -0.582 0.000 2.097 105 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 105 D C 2.276 178.429 176.300 -0.244 0.000 0.984 105 D CA 0.892 54.631 54.000 -0.435 0.000 0.826 105 D CB -0.358 40.131 40.800 -0.518 0.000 0.973 105 D HN 0.540 nan 8.370 nan 0.000 0.460 106 H N 0.414 119.436 119.070 -0.079 0.000 2.357 106 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 106 H C 2.458 177.823 175.328 0.062 0.000 1.082 106 H CA 0.559 56.634 56.048 0.046 0.000 1.342 106 H CB -0.111 29.702 29.762 0.085 0.000 1.389 106 H HN 0.146 nan 8.280 nan 0.000 0.511 107 L N 0.525 121.832 121.223 0.141 0.000 2.042 107 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 107 L C 2.209 179.138 176.870 0.097 0.000 1.076 107 L CA 1.147 56.044 54.840 0.094 0.000 0.749 107 L CB -0.295 41.807 42.059 0.071 0.000 0.893 107 L HN 0.140 nan 8.230 nan 0.000 0.432 108 D N 0.078 120.522 120.400 0.073 0.000 2.117 108 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 108 D C 2.214 178.547 176.300 0.056 0.000 0.987 108 D CA 1.551 55.587 54.000 0.060 0.000 0.829 108 D CB 0.010 40.831 40.800 0.035 0.000 0.961 108 D HN 0.327 nan 8.370 nan 0.000 0.460 109 A N 0.350 123.188 122.820 0.029 0.000 1.929 109 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 109 A C 2.376 180.100 177.584 0.233 0.000 1.176 109 A CA 0.708 52.764 52.037 0.031 0.000 0.628 109 A CB -0.607 18.255 19.000 -0.231 0.000 0.816 109 A HN 0.187 nan 8.150 nan 0.000 0.444 110 L N -0.656 120.743 121.223 0.294 0.000 2.109 110 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 110 L C 2.387 179.432 176.870 0.291 0.000 1.086 110 L CA 0.929 55.974 54.840 0.342 0.000 0.760 110 L CB -0.454 41.739 42.059 0.224 0.000 0.910 110 L HN 0.339 nan 8.230 nan 0.000 0.437 111 I N -0.072 120.602 120.570 0.173 0.000 2.208 111 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 111 I C 2.668 178.880 176.117 0.159 0.000 1.097 111 I CA 1.453 62.843 61.300 0.151 0.000 1.363 111 I CB -0.267 37.799 38.000 0.111 0.000 1.051 111 I HN 0.369 nan 8.210 nan 0.000 0.413 112 E N 1.330 121.611 120.200 0.134 0.000 2.058 112 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 112 E C 2.369 179.038 176.600 0.114 0.000 0.997 112 E CA 1.490 57.951 56.400 0.102 0.000 0.801 112 E CB 0.035 29.779 29.700 0.073 0.000 0.746 112 E HN 0.426 nan 8.360 nan 0.000 0.450 113 R N -1.039 119.556 120.500 0.159 0.000 2.093 113 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 113 R C 2.353 178.692 176.300 0.066 0.000 1.101 113 R CA 1.318 57.487 56.100 0.115 0.000 0.979 113 R CB -0.350 30.038 30.300 0.147 0.000 0.877 113 R HN 0.301 nan 8.270 nan 0.000 0.441 114 Y N 0.301 120.618 120.300 0.029 0.000 2.181 114 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 114 Y C 2.606 178.499 175.900 -0.012 0.000 1.146 114 Y CA 1.335 59.429 58.100 -0.010 0.000 1.164 114 Y CB -0.436 38.009 38.460 -0.026 0.000 0.982 114 Y HN 0.196 nan 8.280 nan 0.000 0.515 115 G N -0.391 108.500 108.800 0.151 0.000 2.418 115 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 115 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 115 G C 1.389 176.309 174.900 0.033 0.000 1.158 115 G CA 1.012 46.162 45.100 0.083 0.000 0.771 115 G HN 0.398 nan 8.290 nan 0.000 0.545 116 E N -0.126 120.089 120.200 0.024 0.000 2.077 116 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 116 E C 2.719 179.299 176.600 -0.034 0.000 0.989 116 E CA 1.058 57.455 56.400 -0.004 0.000 0.800 116 E CB -0.105 29.595 29.700 0.000 0.000 0.746 116 E HN 0.318 nan 8.360 nan 0.000 0.452 117 V N 1.232 121.110 119.914 -0.060 0.000 2.379 117 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 117 V C 2.305 178.349 176.094 -0.083 0.000 1.044 117 V CA 1.593 63.836 62.300 -0.094 0.000 1.036 117 V CB -0.642 31.079 31.823 -0.170 0.000 0.664 117 V HN 0.298 nan 8.190 nan 0.000 0.453 118 A N 0.775 123.557 122.820 -0.063 0.000 1.908 118 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 118 A C 2.038 179.592 177.584 -0.050 0.000 1.181 118 A CA 2.236 54.245 52.037 -0.047 0.000 0.627 118 A CB -0.652 18.344 19.000 -0.007 0.000 0.818 118 A HN 0.594 nan 8.150 nan 0.000 0.445 119 N N -0.928 117.748 118.700 -0.040 0.000 2.331 119 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 119 N C 1.668 177.135 175.510 -0.072 0.000 1.019 119 N CA 1.389 54.411 53.050 -0.046 0.000 0.881 119 N CB -0.426 38.044 38.487 -0.028 0.000 0.972 119 N HN 0.697 nan 8.380 nan 0.000 0.435 120 M N 0.226 119.777 119.600 -0.080 0.000 2.132 120 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 120 M C 1.297 177.492 176.300 -0.174 0.000 1.065 120 M CA 1.272 56.506 55.300 -0.110 0.000 1.122 120 M CB 0.139 32.684 32.600 -0.091 0.000 1.365 120 M HN -0.083 nan 8.290 nan 0.000 0.411 121 I N 0.124 120.608 120.570 -0.144 0.000 2.394 121 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 121 I C 2.477 178.478 176.117 -0.193 0.000 1.136 121 I CA 1.253 62.444 61.300 -0.182 0.000 1.425 121 I CB -1.429 36.539 38.000 -0.054 0.000 1.079 121 I HN 0.468 nan 8.210 nan 0.000 0.425 122 R N 1.447 121.872 120.500 -0.125 0.000 2.091 122 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 122 R C 2.328 178.550 176.300 -0.130 0.000 1.136 122 R CA 1.857 57.897 56.100 -0.100 0.000 0.959 122 R CB -0.109 30.150 30.300 -0.068 0.000 0.856 122 R HN 0.244 nan 8.270 nan 0.000 0.437 123 K N -0.195 120.115 120.400 -0.151 0.000 2.057 123 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 123 K C 1.911 178.372 176.600 -0.231 0.000 1.050 123 K CA 1.350 57.545 56.287 -0.154 0.000 0.935 123 K CB -0.160 32.261 32.500 -0.131 0.000 0.715 123 K HN 0.240 nan 8.250 nan 0.000 0.439 124 A N 1.387 123.967 122.820 -0.401 0.000 1.978 124 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 124 A C 2.031 179.307 177.584 -0.514 0.000 1.170 124 A CA 1.476 53.094 52.037 -0.698 0.000 0.636 124 A CB -0.608 17.422 19.000 -1.616 0.000 0.810 124 A HN 0.371 nan 8.150 nan 0.000 0.448 125 I N -0.016 120.380 120.570 -0.290 0.000 2.127 125 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 125 I C 1.956 178.051 176.117 -0.036 0.000 1.075 125 I CA 1.763 63.036 61.300 -0.044 0.000 1.334 125 I CB -0.530 37.464 38.000 -0.010 0.000 1.040 125 I HN 0.244 nan 8.210 nan 0.000 0.405 126 D N 0.710 121.067 120.400 -0.071 0.000 2.117 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 126 D C 1.824 178.099 176.300 -0.043 0.000 0.982 126 D CA 1.213 55.186 54.000 -0.046 0.000 0.828 126 D CB -0.418 40.350 40.800 -0.052 0.000 0.967 126 D HN 0.311 nan 8.370 nan 0.000 0.464 127 D N -0.014 120.342 120.400 -0.074 0.000 2.117 127 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 127 D C 2.090 178.379 176.300 -0.019 0.000 0.982 127 D CA 0.709 54.675 54.000 -0.056 0.000 0.828 127 D CB -0.237 40.513 40.800 -0.084 0.000 0.967 127 D HN 0.010 nan 8.370 nan 0.000 0.464 128 S N 0.405 116.106 115.700 0.001 0.000 2.368 128 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 128 S C 1.600 176.233 174.600 0.056 0.000 1.029 128 S CA 1.193 59.438 58.200 0.075 0.000 0.988 128 S CB -0.189 63.138 63.200 0.212 0.000 0.838 128 S HN 0.247 nan 8.310 nan 0.000 0.462 129 D N 0.951 121.376 120.400 0.041 0.000 2.117 129 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 129 D C 1.917 178.226 176.300 0.015 0.000 0.987 129 D CA 1.072 55.089 54.000 0.028 0.000 0.829 129 D CB -0.025 40.787 40.800 0.019 0.000 0.961 129 D HN 0.428 nan 8.370 nan 0.000 0.460 130 E N -0.397 119.807 120.200 0.006 0.000 2.204 130 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 130 E C 1.843 178.446 176.600 0.005 0.000 0.989 130 E CA 0.740 57.141 56.400 0.001 0.000 0.824 130 E CB -0.056 29.640 29.700 -0.007 0.000 0.756 130 E HN 0.317 nan 8.360 nan 0.000 0.477 131 A N 0.314 123.140 122.820 0.011 0.000 2.209 131 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 131 A C 1.671 179.264 177.584 0.016 0.000 1.158 131 A CA 0.916 52.961 52.037 0.014 0.000 0.742 131 A CB -0.324 18.688 19.000 0.020 0.000 0.790 131 A HN 0.332 nan 8.150 nan 0.000 0.472 132 G N -0.883 107.926 108.800 0.016 0.000 2.130 132 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 132 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 132 G C -0.243 174.668 174.900 0.018 0.000 0.999 132 G CA 0.280 45.389 45.100 0.014 0.000 0.686 132 G HN 0.550 nan 8.290 nan 0.000 0.515 133 D N 0.093 120.509 120.400 0.027 0.000 2.441 133 D HA 0.460 5.100 4.640 -0.000 0.000 0.287 133 D C -0.711 175.610 176.300 0.035 0.000 1.198 133 D CA -1.941 52.077 54.000 0.029 0.000 0.894 133 D CB 1.222 42.044 40.800 0.037 0.000 1.070 133 D HN 0.123 nan 8.370 nan 0.000 0.499 134 P HA -0.068 nan 4.420 nan 0.000 0.223 134 P C 1.279 178.592 177.300 0.022 0.000 1.151 134 P CA 0.773 63.889 63.100 0.026 0.000 0.787 134 P CB 0.367 32.077 31.700 0.017 0.000 0.788 135 T N -0.702 113.859 114.554 0.012 0.000 2.777 135 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 135 T C 1.809 176.501 174.700 -0.013 0.000 1.040 135 T CA 1.951 64.050 62.100 -0.002 0.000 1.141 135 T CB -1.067 67.796 68.868 -0.008 0.000 0.868 135 T HN 0.177 nan 8.240 nan 0.000 0.444 136 T N 1.989 116.541 114.554 -0.004 0.000 2.777 136 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 136 T C 2.401 177.123 174.700 0.037 0.000 1.040 136 T CA 1.056 63.137 62.100 -0.031 0.000 1.141 136 T CB -0.514 68.366 68.868 0.021 0.000 0.868 136 T HN 0.409 nan 8.240 nan 0.000 0.444 137 A N 1.470 124.360 122.820 0.117 0.000 1.978 137 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 137 A C 2.053 179.704 177.584 0.113 0.000 1.170 137 A CA 2.137 54.278 52.037 0.174 0.000 0.636 137 A CB -0.765 18.296 19.000 0.102 0.000 0.810 137 A HN 0.538 nan 8.150 nan 0.000 0.448 138 D N -0.516 119.911 120.400 0.045 0.000 2.183 138 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 138 D C 1.694 177.995 176.300 0.001 0.000 0.969 138 D CA 0.963 54.977 54.000 0.024 0.000 0.842 138 D CB -0.190 40.615 40.800 0.008 0.000 0.957 138 D HN 0.499 nan 8.370 nan 0.000 0.484 139 I N -0.451 120.083 120.570 -0.060 0.000 2.163 139 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 139 I C 1.764 177.801 176.117 -0.132 0.000 1.085 139 I CA 0.960 62.179 61.300 -0.135 0.000 1.347 139 I CB -0.323 37.511 38.000 -0.277 0.000 1.044 139 I HN 0.071 nan 8.210 nan 0.000 0.408 140 F N 0.406 120.339 119.950 -0.029 0.000 2.234 140 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 140 F C 2.653 178.403 175.800 -0.083 0.000 1.087 140 F CA 1.202 59.164 58.000 -0.063 0.000 1.340 140 F CB -0.535 38.436 39.000 -0.050 0.000 1.031 140 F HN -0.002 nan 8.300 nan 0.000 0.500 141 T N -0.248 114.375 114.554 0.115 0.000 2.821 141 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 141 T C 2.238 176.936 174.700 -0.004 0.000 1.046 141 T CA 1.166 63.291 62.100 0.042 0.000 1.139 141 T CB -0.452 68.438 68.868 0.037 0.000 0.871 141 T HN 0.311 nan 8.240 nan 0.000 0.454 142 A N 1.373 124.192 122.820 -0.002 0.000 1.930 142 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 142 A C 2.621 180.113 177.584 -0.153 0.000 1.175 142 A CA 1.694 53.735 52.037 0.007 0.000 0.627 142 A CB -1.003 18.056 19.000 0.097 0.000 0.815 142 A HN 0.494 nan 8.150 nan 0.000 0.443 143 A N -0.726 121.868 122.820 -0.377 0.000 1.902 143 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 143 A C 2.468 179.812 177.584 -0.399 0.000 1.181 143 A CA 2.092 53.605 52.037 -0.874 0.000 0.623 143 A CB -0.956 17.729 19.000 -0.524 0.000 0.818 143 A HN 0.587 nan 8.150 nan 0.000 0.443 144 S N -0.584 115.017 115.700 -0.166 0.000 2.370 144 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 144 S C 2.185 176.733 174.600 -0.087 0.000 1.033 144 S CA 1.564 59.706 58.200 -0.096 0.000 1.011 144 S CB -0.364 62.809 63.200 -0.045 0.000 0.852 144 S HN 0.615 nan 8.310 nan 0.000 0.457 145 R N 0.421 120.875 120.500 -0.076 0.000 2.081 145 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 145 R C 1.924 178.193 176.300 -0.051 0.000 1.131 145 R CA 1.705 57.779 56.100 -0.043 0.000 0.960 145 R CB -0.374 29.916 30.300 -0.017 0.000 0.856 145 R HN 0.453 nan 8.270 nan 0.000 0.436 146 D N 0.519 120.878 120.400 -0.069 0.000 2.149 146 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 146 D C 1.980 178.213 176.300 -0.111 0.000 0.972 146 D CA 0.875 54.843 54.000 -0.053 0.000 0.835 146 D CB -0.056 40.790 40.800 0.077 0.000 0.966 146 D HN 0.147 nan 8.370 nan 0.000 0.476 147 L N 0.770 121.921 121.223 -0.120 0.000 2.046 147 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 147 L C 1.908 178.748 176.870 -0.051 0.000 1.077 147 L CA 1.078 55.864 54.840 -0.090 0.000 0.747 147 L CB -0.156 41.844 42.059 -0.098 0.000 0.896 147 L HN -0.114 nan 8.230 nan 0.000 0.432 148 D N -0.318 120.059 120.400 -0.039 0.000 2.144 148 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 148 D C 2.104 178.431 176.300 0.045 0.000 0.978 148 D CA 1.021 55.025 54.000 0.007 0.000 0.833 148 D CB 0.027 40.826 40.800 -0.001 0.000 0.961 148 D HN 0.191 nan 8.370 nan 0.000 0.470 149 K N 0.289 120.683 120.400 -0.010 0.000 2.103 149 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 149 K C 1.989 178.434 176.600 -0.258 0.000 1.052 149 K CA 0.997 57.278 56.287 -0.011 0.000 0.945 149 K CB 0.143 32.570 32.500 -0.122 0.000 0.722 149 K HN -0.103 nan 8.250 nan 0.000 0.443 150 S N 1.285 116.765 115.700 -0.367 0.000 2.383 150 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 150 S C 1.703 176.107 174.600 -0.326 0.000 1.026 150 S CA 1.048 58.852 58.200 -0.660 0.000 0.981 150 S CB -0.287 62.217 63.200 -1.160 0.000 0.818 150 S HN 0.291 nan 8.310 nan 0.000 0.472 151 L N 1.085 122.251 121.223 -0.094 0.000 2.042 151 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 151 L C 1.982 178.956 176.870 0.173 0.000 1.076 151 L CA 1.712 56.583 54.840 0.051 0.000 0.749 151 L CB -0.754 41.370 42.059 0.107 0.000 0.893 151 L HN 0.564 nan 8.230 nan 0.000 0.432 152 W N 0.017 121.342 121.300 0.042 0.000 2.355 152 W HA -0.211 4.449 4.660 0.000 0.000 0.309 152 W C 2.234 178.924 176.519 0.286 0.000 1.206 152 W CA 1.610 59.033 57.345 0.130 0.000 1.284 152 W CB -1.100 28.424 29.460 0.106 0.000 1.145 152 W HN 0.192 nan 8.180 nan 0.000 0.502 153 F N 0.464 120.209 119.950 -0.342 0.000 2.091 153 F HA -0.324 4.203 4.527 -0.000 0.000 0.299 153 F C 2.402 178.205 175.800 0.005 0.000 1.103 153 F CA 1.429 59.204 58.000 -0.374 0.000 1.228 153 F CB -0.692 38.255 39.000 -0.088 0.000 0.984 153 F HN -0.112 nan 8.300 nan 0.000 0.477 154 L N -0.203 121.174 121.223 0.256 0.000 2.027 154 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 154 L C 2.236 179.226 176.870 0.200 0.000 1.074 154 L CA 1.391 56.347 54.840 0.193 0.000 0.745 154 L CB -0.635 41.451 42.059 0.044 0.000 0.898 154 L HN 0.113 nan 8.230 nan 0.000 0.433 155 E N 0.163 120.471 120.200 0.179 0.000 2.153 155 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 155 E C 2.251 178.955 176.600 0.174 0.000 0.988 155 E CA 0.982 57.489 56.400 0.178 0.000 0.811 155 E CB -0.152 29.666 29.700 0.197 0.000 0.746 155 E HN 0.488 nan 8.360 nan 0.000 0.466 156 A N 0.661 123.575 122.820 0.156 0.000 2.070 156 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 156 A C 1.441 179.009 177.584 -0.027 0.000 1.159 156 A CA 1.388 53.467 52.037 0.070 0.000 0.656 156 A CB -0.627 18.338 19.000 -0.058 0.000 0.800 156 A HN 0.251 nan 8.150 nan 0.000 0.453 157 H N -1.236 117.831 119.070 -0.004 0.000 2.495 157 H HA 0.039 4.595 4.556 -0.000 0.000 0.287 157 H C 1.832 177.175 175.328 0.026 0.000 1.033 157 H CA 1.643 57.687 56.048 -0.007 0.000 1.307 157 H CB 0.264 30.017 29.762 -0.014 0.000 1.401 157 H HN 0.458 nan 8.280 nan 0.000 0.555 158 V N -2.649 117.356 119.914 0.152 0.000 3.528 158 V HA 0.101 4.221 4.120 -0.000 0.000 0.294 158 V C 1.258 177.402 176.094 0.083 0.000 1.404 158 V CA 0.158 62.525 62.300 0.113 0.000 1.065 158 V CB 0.527 32.421 31.823 0.117 0.000 0.904 158 V HN 0.167 nan 8.190 nan 0.000 0.435 159 Q N 0.948 120.798 119.800 0.082 0.000 2.369 159 Q HA 0.181 4.521 4.340 -0.000 0.000 0.206 159 Q C 0.163 176.194 176.000 0.051 0.000 0.963 159 Q CA 0.891 56.738 55.803 0.072 0.000 0.894 159 Q CB 0.251 29.044 28.738 0.091 0.000 0.965 159 Q HN 0.673 nan 8.270 nan 0.000 0.475 160 E N -0.851 119.374 120.200 0.041 0.000 2.383 160 E HA 0.195 4.545 4.350 -0.000 0.000 0.275 160 E C -0.480 176.134 176.600 0.023 0.000 0.918 160 E CA -0.364 56.053 56.400 0.027 0.000 0.764 160 E CB 1.448 31.160 29.700 0.021 0.000 1.252 160 E HN -0.065 nan 8.360 nan 0.000 0.449 161 K N -0.003 120.406 120.400 0.015 0.000 2.400 161 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 161 K C 0.752 177.358 176.600 0.009 0.000 1.033 161 K CA 0.313 56.607 56.287 0.011 0.000 1.021 161 K CB 0.386 32.887 32.500 0.002 0.000 0.808 161 K HN 0.481 nan 8.250 nan 0.000 0.505 162 S N 0.000 115.704 115.700 0.006 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.202 58.200 0.003 0.000 1.107 162 S CB 0.000 63.202 63.200 0.003 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517