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 1vel_1_F DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAGGQ LTH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.676 174.600 0.127 0.000 1.055 3 S CA 0.000 58.216 58.200 0.027 0.000 1.107 3 S CB 0.000 63.251 63.200 0.085 0.000 0.593 4 F N -1.127 118.824 119.950 0.001 0.000 2.719 4 F HA 0.881 5.408 4.527 -0.000 0.000 0.309 4 F C -0.860 174.941 175.800 0.001 0.000 1.138 4 F CA -0.374 57.627 58.000 0.001 0.000 0.943 4 F CB 1.030 40.031 39.000 0.002 0.000 1.304 4 F HN 0.087 nan 8.300 nan 0.000 0.445 5 T N 1.207 115.897 114.554 0.227 0.000 2.665 5 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 5 T C -1.124 173.686 174.700 0.183 0.000 1.334 5 T CA -0.833 61.330 62.100 0.106 0.000 1.011 5 T CB 1.159 70.014 68.868 -0.021 0.000 1.573 5 T HN 0.794 nan 8.240 nan 0.000 0.492 6 I N 2.947 123.582 120.570 0.107 0.000 2.826 6 I HA 0.133 4.303 4.170 -0.000 0.000 0.295 6 I C -1.975 174.180 176.117 0.063 0.000 1.213 6 I CA -1.105 60.246 61.300 0.084 0.000 1.436 6 I CB 0.484 38.513 38.000 0.049 0.000 1.348 6 I HN 0.454 nan 8.210 nan 0.000 0.570 7 P HA 0.039 nan 4.420 nan 0.000 0.259 7 P C 0.479 177.795 177.300 0.026 0.000 1.211 7 P CA 0.620 63.744 63.100 0.039 0.000 0.810 7 P CB 0.224 31.941 31.700 0.029 0.000 0.815 8 G N 2.488 111.302 108.800 0.023 0.000 2.151 8 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.156 8 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.156 8 G C -0.487 174.420 174.900 0.011 0.000 1.017 8 G CA -0.729 44.380 45.100 0.015 0.000 0.686 8 G HN 0.481 nan 8.290 nan 0.000 0.503 9 L N 1.377 122.608 121.223 0.013 0.000 2.385 9 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 9 L C 0.513 177.385 176.870 0.003 0.000 0.990 9 L CA -0.794 54.050 54.840 0.006 0.000 0.821 9 L CB 2.006 44.069 42.059 0.006 0.000 1.279 9 L HN 0.169 nan 8.230 nan 0.000 0.412 10 S N 1.503 117.202 115.700 -0.002 0.000 2.552 10 S HA -0.081 4.389 4.470 -0.000 0.000 0.289 10 S C 0.785 175.379 174.600 -0.010 0.000 1.304 10 S CA -0.264 57.933 58.200 -0.004 0.000 1.063 10 S CB 0.966 64.162 63.200 -0.007 0.000 0.848 10 S HN 0.683 nan 8.310 nan 0.000 0.499 11 D N 2.214 122.608 120.400 -0.011 0.000 2.144 11 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 11 D C 1.795 178.080 176.300 -0.025 0.000 0.984 11 D CA 1.231 55.219 54.000 -0.020 0.000 0.834 11 D CB 0.090 40.879 40.800 -0.019 0.000 0.955 11 D HN 0.313 nan 8.370 nan 0.000 0.465 12 K N 0.841 121.230 120.400 -0.019 0.000 2.057 12 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 12 K C 2.008 178.595 176.600 -0.020 0.000 1.050 12 K CA 0.903 57.178 56.287 -0.019 0.000 0.935 12 K CB -0.080 32.411 32.500 -0.014 0.000 0.715 12 K HN 0.176 nan 8.250 nan 0.000 0.439 13 K N -0.002 120.388 120.400 -0.017 0.000 2.026 13 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 13 K C 2.169 178.756 176.600 -0.022 0.000 1.048 13 K CA 1.239 57.516 56.287 -0.017 0.000 0.929 13 K CB -0.197 32.295 32.500 -0.013 0.000 0.713 13 K HN 0.130 nan 8.250 nan 0.000 0.439 14 A N 1.133 123.938 122.820 -0.025 0.000 1.917 14 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 14 A C 2.258 179.818 177.584 -0.040 0.000 1.182 14 A CA 2.092 54.109 52.037 -0.032 0.000 0.633 14 A CB -0.620 18.356 19.000 -0.040 0.000 0.819 14 A HN 0.193 nan 8.150 nan 0.000 0.448 15 S N -0.264 115.412 115.700 -0.040 0.000 2.355 15 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 15 S C 1.642 176.223 174.600 -0.033 0.000 1.031 15 S CA 1.484 59.660 58.200 -0.041 0.000 0.993 15 S CB -0.455 62.722 63.200 -0.038 0.000 0.859 15 S HN 0.645 nan 8.310 nan 0.000 0.453 16 D N 0.820 121.204 120.400 -0.027 0.000 2.149 16 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 16 D C 1.874 178.159 176.300 -0.025 0.000 0.990 16 D CA 0.726 54.711 54.000 -0.024 0.000 0.839 16 D CB -0.256 40.532 40.800 -0.020 0.000 0.948 16 D HN 0.182 nan 8.370 nan 0.000 0.460 17 V N 0.701 120.599 119.914 -0.026 0.000 2.323 17 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 17 V C 2.362 178.439 176.094 -0.028 0.000 1.041 17 V CA 1.645 63.929 62.300 -0.027 0.000 1.025 17 V CB -0.750 31.058 31.823 -0.025 0.000 0.656 17 V HN 0.215 nan 8.190 nan 0.000 0.451 18 A N -0.625 122.177 122.820 -0.030 0.000 2.070 18 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 18 A C 1.979 179.546 177.584 -0.027 0.000 1.159 18 A CA 1.756 53.776 52.037 -0.030 0.000 0.656 18 A CB -0.450 18.526 19.000 -0.040 0.000 0.800 18 A HN 0.535 nan 8.150 nan 0.000 0.453 19 D N -0.019 120.365 120.400 -0.027 0.000 2.120 19 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 19 D C 2.033 178.319 176.300 -0.025 0.000 0.972 19 D CA 0.872 54.858 54.000 -0.025 0.000 0.837 19 D CB -0.180 40.607 40.800 -0.023 0.000 0.989 19 D HN 0.436 nan 8.370 nan 0.000 0.469 20 L N 0.599 121.805 121.223 -0.027 0.000 2.012 20 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 20 L C 2.635 179.478 176.870 -0.045 0.000 1.073 20 L CA 0.765 55.585 54.840 -0.033 0.000 0.748 20 L CB -0.459 41.579 42.059 -0.034 0.000 0.891 20 L HN 0.052 nan 8.230 nan 0.000 0.431 21 L N -0.549 120.649 121.223 -0.041 0.000 2.083 21 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 21 L C 2.677 179.523 176.870 -0.040 0.000 1.083 21 L CA 1.092 55.906 54.840 -0.043 0.000 0.752 21 L CB -0.515 41.532 42.059 -0.019 0.000 0.899 21 L HN 0.319 nan 8.230 nan 0.000 0.433 22 Q N 0.671 120.456 119.800 -0.024 0.000 2.124 22 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 22 Q C 2.173 178.163 176.000 -0.017 0.000 0.977 22 Q CA 1.594 57.389 55.803 -0.013 0.000 0.850 22 Q CB -0.120 28.611 28.738 -0.011 0.000 0.901 22 Q HN 0.119 nan 8.270 nan 0.000 0.429 23 K N -0.259 120.126 120.400 -0.023 0.000 2.217 23 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 23 K C 1.839 178.422 176.600 -0.029 0.000 1.051 23 K CA 1.228 57.513 56.287 -0.004 0.000 0.952 23 K CB 0.173 32.673 32.500 0.001 0.000 0.736 23 K HN 0.258 nan 8.250 nan 0.000 0.453 24 Q N 0.866 120.596 119.800 -0.118 0.000 2.187 24 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 24 Q C 1.971 177.722 176.000 -0.417 0.000 0.957 24 Q CA 0.716 56.331 55.803 -0.315 0.000 0.857 24 Q CB -0.033 28.510 28.738 -0.326 0.000 0.929 24 Q HN 0.282 nan 8.270 nan 0.000 0.453 25 L N -0.601 120.532 121.223 -0.149 0.000 2.005 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 25 L C 1.917 178.826 176.870 0.065 0.000 1.072 25 L CA 1.712 56.554 54.840 0.003 0.000 0.744 25 L CB -0.410 41.682 42.059 0.055 0.000 0.895 25 L HN 0.229 nan 8.230 nan 0.000 0.433 26 S N -0.726 115.011 115.700 0.060 0.000 2.399 26 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 26 S C 1.765 176.483 174.600 0.195 0.000 1.022 26 S CA 1.723 59.989 58.200 0.111 0.000 0.983 26 S CB -0.365 62.886 63.200 0.084 0.000 0.803 26 S HN 0.527 nan 8.310 nan 0.000 0.480 27 T N 1.249 115.903 114.554 0.166 0.000 2.708 27 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 27 T C 1.446 176.193 174.700 0.079 0.000 1.037 27 T CA 1.313 63.475 62.100 0.103 0.000 1.146 27 T CB -0.515 68.272 68.868 -0.136 0.000 0.865 27 T HN 0.523 nan 8.240 nan 0.000 0.435 28 Y N 1.579 121.894 120.300 0.025 0.000 2.128 28 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 28 Y C 2.885 178.795 175.900 0.017 0.000 1.154 28 Y CA 0.462 58.580 58.100 0.029 0.000 1.149 28 Y CB -0.211 38.310 38.460 0.101 0.000 0.976 28 Y HN 0.172 nan 8.280 nan 0.000 0.505 29 N N 0.311 119.121 118.700 0.184 0.000 2.069 29 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 29 N C 1.533 176.862 175.510 -0.302 0.000 1.031 29 N CA 1.485 54.457 53.050 -0.130 0.000 0.852 29 N CB -0.694 37.800 38.487 0.013 0.000 1.018 29 N HN 0.432 nan 8.380 nan 0.000 0.423 30 D N 1.029 121.410 120.400 -0.032 0.000 2.144 30 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 30 D C 2.107 178.359 176.300 -0.079 0.000 0.984 30 D CA 0.436 54.451 54.000 0.025 0.000 0.834 30 D CB 0.018 41.008 40.800 0.317 0.000 0.955 30 D HN 0.207 nan 8.370 nan 0.000 0.465 31 L N 0.482 121.646 121.223 -0.098 0.000 2.005 31 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 31 L C 2.270 179.067 176.870 -0.122 0.000 1.072 31 L CA 1.748 56.511 54.840 -0.129 0.000 0.744 31 L CB -0.588 41.394 42.059 -0.128 0.000 0.895 31 L HN 0.255 nan 8.230 nan 0.000 0.433 32 H N -1.588 117.428 119.070 -0.090 0.000 2.562 32 H HA 0.017 4.573 4.556 -0.000 0.000 0.272 32 H C 1.407 176.665 175.328 -0.116 0.000 1.019 32 H CA 0.607 56.573 56.048 -0.136 0.000 1.160 32 H CB -0.235 29.442 29.762 -0.142 0.000 1.334 32 H HN 0.306 nan 8.280 nan 0.000 0.611 33 L N -1.128 119.957 121.223 -0.231 0.000 2.435 33 L HA 0.070 4.410 4.340 -0.000 0.000 0.195 33 L C 2.136 178.922 176.870 -0.140 0.000 1.072 33 L CA 0.783 55.540 54.840 -0.138 0.000 0.833 33 L CB -0.265 41.712 42.059 -0.137 0.000 1.081 33 L HN 0.230 nan 8.230 nan 0.000 0.485 34 T N 0.982 115.448 114.554 -0.148 0.000 2.720 34 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 34 T C 1.873 176.425 174.700 -0.247 0.000 1.037 34 T CA 1.356 63.339 62.100 -0.194 0.000 1.144 34 T CB -0.185 68.551 68.868 -0.221 0.000 0.864 34 T HN -0.028 nan 8.240 nan 0.000 0.444 35 L N 1.336 122.428 121.223 -0.218 0.000 1.990 35 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 35 L C 2.401 179.072 176.870 -0.330 0.000 1.072 35 L CA 1.765 56.470 54.840 -0.225 0.000 0.755 35 L CB -0.699 41.240 42.059 -0.200 0.000 0.889 35 L HN 0.154 nan 8.230 nan 0.000 0.432 36 K N -1.472 118.671 120.400 -0.429 0.000 2.147 36 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 36 K C 2.090 177.949 176.600 -1.234 0.000 1.049 36 K CA 1.445 57.262 56.287 -0.784 0.000 0.936 36 K CB -0.480 31.575 32.500 -0.741 0.000 0.722 36 K HN 0.473 nan 8.250 nan 0.000 0.446 37 H N 0.991 119.555 119.070 -0.843 0.000 2.321 37 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 37 H C 1.835 176.989 175.328 -0.289 0.000 1.087 37 H CA 2.021 57.775 56.048 -0.491 0.000 1.319 37 H CB 0.014 29.686 29.762 -0.150 0.000 1.379 37 H HN 0.018 nan 8.280 nan 0.000 0.501 38 V N -0.370 119.386 119.914 -0.264 0.000 3.217 38 V HA -0.065 4.055 4.120 -0.000 0.000 0.264 38 V C 2.146 178.042 176.094 -0.329 0.000 1.135 38 V CA 1.998 64.072 62.300 -0.377 0.000 1.142 38 V CB -0.698 30.954 31.823 -0.284 0.000 0.754 38 V HN 0.551 nan 8.190 nan 0.000 0.484 39 H N -0.213 118.594 119.070 -0.439 0.000 2.357 39 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 39 H C 1.832 177.144 175.328 -0.028 0.000 1.082 39 H CA 2.662 58.512 56.048 -0.331 0.000 1.342 39 H CB -0.196 29.247 29.762 -0.532 0.000 1.389 39 H HN 0.589 nan 8.280 nan 0.000 0.511 40 W N 0.189 121.475 121.300 -0.022 0.000 2.576 40 W HA 0.117 4.777 4.660 -0.000 0.000 0.270 40 W C 1.118 177.599 176.519 -0.063 0.000 1.255 40 W CA 0.123 57.439 57.345 -0.048 0.000 1.314 40 W CB -0.506 28.936 29.460 -0.029 0.000 1.101 40 W HN 0.297 nan 8.180 nan 0.000 0.595 41 N N 0.339 119.060 118.700 0.034 0.000 2.336 41 N HA 0.030 4.770 4.740 -0.000 0.000 0.189 41 N C 0.140 175.670 175.510 0.033 0.000 1.113 41 N CA 0.235 53.294 53.050 0.014 0.000 0.858 41 N CB 0.937 39.411 38.487 -0.022 0.000 0.970 41 N HN -0.181 nan 8.380 nan 0.000 0.471 42 V N 1.885 121.802 119.914 0.005 0.000 2.649 42 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 42 V C 0.447 176.727 176.094 0.310 0.000 1.055 42 V CA -0.400 61.975 62.300 0.125 0.000 1.023 42 V CB 1.454 33.308 31.823 0.051 0.000 0.992 42 V HN 0.011 nan 8.190 nan 0.000 0.480 43 V N 1.814 121.874 119.914 0.243 0.000 3.078 43 V HA 1.151 5.271 4.120 -0.000 0.000 0.311 43 V C -0.159 176.024 176.094 0.148 0.000 1.138 43 V CA 0.085 62.465 62.300 0.134 0.000 1.007 43 V CB 1.534 33.372 31.823 0.026 0.000 1.045 43 V HN 1.614 nan 8.190 nan 0.000 0.432 44 G N 2.133 110.988 108.800 0.092 0.000 2.351 44 G HA2 0.263 4.223 3.960 -0.000 0.000 0.353 44 G HA3 0.263 4.223 3.960 -0.000 0.000 0.353 44 G C -2.740 172.223 174.900 0.105 0.000 1.358 44 G CA 0.060 45.215 45.100 0.091 0.000 0.995 44 G HN 0.638 nan 8.290 nan 0.000 0.611 45 P HA 0.006 nan 4.420 nan 0.000 0.217 45 P C 1.205 178.563 177.300 0.096 0.000 1.150 45 P CA 1.667 64.808 63.100 0.069 0.000 0.832 45 P CB -0.025 31.701 31.700 0.044 0.000 0.787 46 N N -1.488 117.274 118.700 0.103 0.000 2.295 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.221 46 N C 0.980 176.553 175.510 0.106 0.000 1.129 46 N CA -0.407 52.697 53.050 0.090 0.000 0.836 46 N CB -1.373 37.159 38.487 0.075 0.000 1.040 46 N HN 0.045 nan 8.380 nan 0.000 0.494 47 F N 1.455 121.408 119.950 0.005 0.000 2.032 47 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 47 F C 1.881 177.697 175.800 0.026 0.000 1.125 47 F CA 1.532 59.532 58.000 -0.001 0.000 1.202 47 F CB -0.499 38.481 39.000 -0.034 0.000 0.958 47 F HN 0.122 nan 8.300 nan 0.000 0.491 48 I N 1.231 121.714 120.570 -0.146 0.000 2.194 48 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 48 I C 2.574 178.597 176.117 -0.157 0.000 1.093 48 I CA 1.972 63.130 61.300 -0.238 0.000 1.355 48 I CB -1.425 36.596 38.000 0.035 0.000 1.046 48 I HN 0.346 nan 8.210 nan 0.000 0.413 49 G N -0.629 108.124 108.800 -0.078 0.000 2.459 49 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 49 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 49 G C 1.683 176.529 174.900 -0.089 0.000 1.183 49 G CA 1.221 46.286 45.100 -0.057 0.000 0.776 49 G HN 0.363 nan 8.290 nan 0.000 0.552 50 V N 0.447 120.288 119.914 -0.122 0.000 2.548 50 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 50 V C 2.344 178.352 176.094 -0.142 0.000 1.055 50 V CA 2.071 64.274 62.300 -0.162 0.000 1.065 50 V CB -0.500 31.205 31.823 -0.196 0.000 0.681 50 V HN 0.599 nan 8.190 nan 0.000 0.462 51 H N 1.125 119.984 119.070 -0.353 0.000 2.267 51 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 51 H C 2.278 177.578 175.328 -0.046 0.000 1.080 51 H CA 2.421 58.236 56.048 -0.390 0.000 1.278 51 H CB -0.017 29.193 29.762 -0.919 0.000 1.365 51 H HN 0.465 nan 8.280 nan 0.000 0.489 52 E N -0.357 119.750 120.200 -0.155 0.000 2.208 52 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 52 E C 2.276 178.819 176.600 -0.095 0.000 0.988 52 E CA 0.769 57.100 56.400 -0.115 0.000 0.828 52 E CB -0.090 29.586 29.700 -0.039 0.000 0.763 52 E HN 0.558 nan 8.360 nan 0.000 0.478 53 M N 0.664 120.224 119.600 -0.067 0.000 2.279 53 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 53 M C 1.839 178.171 176.300 0.052 0.000 1.062 53 M CA 1.379 56.678 55.300 -0.002 0.000 1.099 53 M CB 0.046 32.636 32.600 -0.017 0.000 1.394 53 M HN 0.077 nan 8.290 nan 0.000 0.426 54 I N -0.013 120.541 120.570 -0.027 0.000 2.439 54 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 54 I C 1.715 177.650 176.117 -0.303 0.000 1.139 54 I CA 0.671 61.915 61.300 -0.093 0.000 1.438 54 I CB -0.609 37.330 38.000 -0.101 0.000 1.085 54 I HN 0.245 nan 8.210 nan 0.000 0.427 55 D N 1.321 121.498 120.400 -0.371 0.000 2.092 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 55 D C -0.391 175.733 176.300 -0.292 0.000 0.994 55 D CA 1.640 55.396 54.000 -0.406 0.000 0.828 55 D CB -1.519 39.067 40.800 -0.357 0.000 0.963 55 D HN 0.205 nan 8.370 nan 0.000 0.450 56 P HA -0.141 nan 4.420 nan 0.000 0.217 56 P C 1.348 178.487 177.300 -0.268 0.000 1.148 56 P CA 1.515 64.506 63.100 -0.181 0.000 0.828 56 P CB 0.084 31.734 31.700 -0.084 0.000 0.783 57 Q N -0.310 119.272 119.800 -0.364 0.000 2.049 57 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 57 Q C 1.958 177.664 176.000 -0.490 0.000 0.971 57 Q CA 1.464 56.930 55.803 -0.560 0.000 0.833 57 Q CB -1.281 26.776 28.738 -1.136 0.000 0.896 57 Q HN -0.036 nan 8.270 nan 0.000 0.434 58 V N 0.952 120.610 119.914 -0.426 0.000 2.324 58 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 58 V C 2.205 178.095 176.094 -0.341 0.000 1.060 58 V CA 2.228 64.323 62.300 -0.342 0.000 1.042 58 V CB -0.599 31.026 31.823 -0.330 0.000 0.650 58 V HN 0.381 nan 8.190 nan 0.000 0.450 59 E N -0.396 119.605 120.200 -0.332 0.000 2.150 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 59 E C 1.884 178.250 176.600 -0.389 0.000 0.985 59 E CA 0.848 57.062 56.400 -0.311 0.000 0.814 59 E CB -0.254 29.302 29.700 -0.240 0.000 0.752 59 E HN 0.463 nan 8.360 nan 0.000 0.466 60 L N -0.741 120.198 121.223 -0.473 0.000 1.988 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 60 L C 2.209 178.441 176.870 -1.063 0.000 1.071 60 L CA 1.177 55.591 54.840 -0.711 0.000 0.744 60 L CB -0.501 41.150 42.059 -0.682 0.000 0.893 60 L HN 0.035 nan 8.230 nan 0.000 0.433 61 V N -0.419 118.979 119.914 -0.861 0.000 2.324 61 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 61 V C 2.647 178.437 176.094 -0.507 0.000 1.060 61 V CA 2.008 63.868 62.300 -0.734 0.000 1.042 61 V CB -0.782 30.814 31.823 -0.379 0.000 0.650 61 V HN 0.419 nan 8.190 nan 0.000 0.450 62 R N -0.014 120.214 120.500 -0.453 0.000 2.127 62 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 62 R C 2.420 178.531 176.300 -0.315 0.000 1.134 62 R CA 1.427 57.237 56.100 -0.483 0.000 0.975 62 R CB -0.657 29.311 30.300 -0.552 0.000 0.865 62 R HN 0.622 nan 8.270 nan 0.000 0.447 63 G N -0.539 108.054 108.800 -0.345 0.000 2.403 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 63 G C 0.857 175.721 174.900 -0.061 0.000 1.154 63 G CA 0.306 45.285 45.100 -0.201 0.000 0.784 63 G HN 0.218 nan 8.290 nan 0.000 0.538 64 Y N 1.493 121.574 120.300 -0.365 0.000 2.224 64 Y HA 0.036 4.586 4.550 -0.000 0.000 0.289 64 Y C 3.123 178.957 175.900 -0.111 0.000 1.146 64 Y CA -0.016 57.798 58.100 -0.476 0.000 1.182 64 Y CB -1.201 36.500 38.460 -1.265 0.000 0.983 64 Y HN 0.265 nan 8.280 nan 0.000 0.524 65 A N 0.355 123.226 122.820 0.086 0.000 1.884 65 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 65 A C 2.113 179.821 177.584 0.206 0.000 1.197 65 A CA 2.470 54.663 52.037 0.259 0.000 0.637 65 A CB -1.126 17.985 19.000 0.184 0.000 0.827 65 A HN 0.424 nan 8.150 nan 0.000 0.450 66 D N -1.130 119.336 120.400 0.111 0.000 2.084 66 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 66 D C 1.965 178.336 176.300 0.118 0.000 0.990 66 D CA 1.617 55.671 54.000 0.089 0.000 0.826 66 D CB -0.229 40.593 40.800 0.038 0.000 0.971 66 D HN 0.609 nan 8.370 nan 0.000 0.453 67 E N -0.614 119.676 120.200 0.149 0.000 2.033 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 67 E C 2.257 178.956 176.600 0.165 0.000 1.011 67 E CA 1.421 57.921 56.400 0.166 0.000 0.815 67 E CB -0.066 29.779 29.700 0.243 0.000 0.755 67 E HN 0.103 nan 8.360 nan 0.000 0.451 68 V N 0.942 120.998 119.914 0.237 0.000 2.287 68 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 68 V C 2.248 178.416 176.094 0.123 0.000 1.053 68 V CA 1.924 64.339 62.300 0.192 0.000 1.027 68 V CB -0.836 31.150 31.823 0.272 0.000 0.646 68 V HN 0.411 nan 8.190 nan 0.000 0.447 69 A N -0.392 122.508 122.820 0.132 0.000 1.851 69 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 69 A C 2.137 179.765 177.584 0.074 0.000 1.195 69 A CA 2.122 54.215 52.037 0.093 0.000 0.622 69 A CB -0.673 18.385 19.000 0.096 0.000 0.831 69 A HN 0.604 nan 8.150 nan 0.000 0.444 70 E N -1.331 118.915 120.200 0.078 0.000 2.401 70 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 70 E C 2.094 178.732 176.600 0.063 0.000 1.023 70 E CA 0.867 57.307 56.400 0.067 0.000 0.859 70 E CB -0.011 29.727 29.700 0.063 0.000 0.780 70 E HN 0.475 nan 8.360 nan 0.000 0.523 71 R N 0.807 121.344 120.500 0.062 0.000 2.080 71 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 71 R C 1.819 178.140 176.300 0.035 0.000 1.107 71 R CA 0.944 57.072 56.100 0.047 0.000 0.980 71 R CB -0.264 30.060 30.300 0.040 0.000 0.879 71 R HN 0.120 nan 8.270 nan 0.000 0.439 72 I N 0.614 121.203 120.570 0.032 0.000 2.361 72 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 72 I C 2.092 178.212 176.117 0.006 0.000 1.133 72 I CA 1.318 62.625 61.300 0.012 0.000 1.413 72 I CB -0.332 37.677 38.000 0.015 0.000 1.073 72 I HN 0.287 nan 8.210 nan 0.000 0.424 73 A N 0.144 122.984 122.820 0.033 0.000 1.930 73 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 73 A C 2.357 179.993 177.584 0.086 0.000 1.176 73 A CA 1.866 53.933 52.037 0.049 0.000 0.632 73 A CB -0.804 18.238 19.000 0.070 0.000 0.819 73 A HN 0.321 nan 8.150 nan 0.000 0.445 74 T N 0.626 115.236 114.554 0.093 0.000 2.777 74 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 74 T C 1.646 176.417 174.700 0.119 0.000 1.040 74 T CA 1.343 63.528 62.100 0.141 0.000 1.141 74 T CB -0.388 68.537 68.868 0.095 0.000 0.868 74 T HN 0.349 nan 8.240 nan 0.000 0.444 75 L N 0.345 121.582 121.223 0.024 0.000 2.549 75 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 75 L C 2.152 178.922 176.870 -0.167 0.000 1.162 75 L CA 0.848 55.667 54.840 -0.035 0.000 0.834 75 L CB -0.493 41.544 42.059 -0.036 0.000 0.947 75 L HN 0.593 nan 8.230 nan 0.000 0.452 76 G N -1.759 106.872 108.800 -0.281 0.000 2.307 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 76 G C 0.599 175.268 174.900 -0.385 0.000 1.005 76 G CA -0.307 44.400 45.100 -0.655 0.000 0.634 76 G HN 0.098 nan 8.290 nan 0.000 0.496 77 K N 0.693 120.975 120.400 -0.196 0.000 2.583 77 K HA 0.686 5.006 4.320 -0.000 0.000 0.266 77 K C 0.262 176.822 176.600 -0.067 0.000 1.037 77 K CA 0.289 56.504 56.287 -0.119 0.000 0.996 77 K CB 0.541 32.992 32.500 -0.082 0.000 1.307 77 K HN 0.518 nan 8.250 nan 0.000 0.502 78 S N 0.958 116.637 115.700 -0.036 0.000 2.561 78 S HA 0.502 4.972 4.470 -0.000 0.000 0.303 78 S C -2.747 171.855 174.600 0.002 0.000 1.110 78 S CA -1.479 56.717 58.200 -0.008 0.000 1.034 78 S CB 1.198 64.397 63.200 -0.002 0.000 1.010 78 S HN 0.121 nan 8.310 nan 0.000 0.482 79 P HA 0.443 nan 4.420 nan 0.000 0.280 79 P C -1.330 175.986 177.300 0.026 0.000 1.244 79 P CA -0.576 62.539 63.100 0.024 0.000 0.784 79 P CB 0.444 32.168 31.700 0.040 0.000 0.913 80 K N 1.434 121.848 120.400 0.024 0.000 2.293 80 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 80 K C 0.863 177.485 176.600 0.036 0.000 1.010 80 K CA -0.205 56.096 56.287 0.024 0.000 0.875 80 K CB 0.766 33.273 32.500 0.012 0.000 1.106 80 K HN 0.561 nan 8.250 nan 0.000 0.450 81 G N 1.696 110.522 108.800 0.043 0.000 4.100 81 G HA2 0.050 4.010 3.960 -0.000 0.000 0.294 81 G HA3 0.050 4.010 3.960 -0.000 0.000 0.294 81 G C -0.038 174.895 174.900 0.055 0.000 1.040 81 G CA -0.393 44.742 45.100 0.059 0.000 0.829 81 G HN 0.579 nan 8.290 nan 0.000 0.505 82 T N -2.534 112.044 114.554 0.039 0.000 2.902 82 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 82 T C -1.495 173.222 174.700 0.029 0.000 0.992 82 T CA -1.557 60.564 62.100 0.035 0.000 1.015 82 T CB 2.433 71.317 68.868 0.026 0.000 1.044 82 T HN -0.185 nan 8.240 nan 0.000 0.520 83 P HA -0.020 nan 4.420 nan 0.000 0.216 83 P C 1.800 179.104 177.300 0.007 0.000 1.150 83 P CA 1.365 64.478 63.100 0.021 0.000 0.843 83 P CB -0.417 31.300 31.700 0.027 0.000 0.787 84 G N 0.124 108.926 108.800 0.004 0.000 2.433 84 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 84 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 84 G C 1.689 176.579 174.900 -0.017 0.000 1.186 84 G CA 1.062 46.157 45.100 -0.008 0.000 0.779 84 G HN 0.316 nan 8.290 nan 0.000 0.543 85 A N 0.890 123.706 122.820 -0.008 0.000 1.917 85 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 85 A C 2.402 179.974 177.584 -0.020 0.000 1.182 85 A CA 1.662 53.692 52.037 -0.012 0.000 0.633 85 A CB -0.491 18.511 19.000 0.003 0.000 0.819 85 A HN 0.599 nan 8.150 nan 0.000 0.448 86 I N -1.360 119.206 120.570 -0.007 0.000 2.361 86 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 86 I C 2.048 178.128 176.117 -0.061 0.000 1.133 86 I CA 1.504 62.801 61.300 -0.005 0.000 1.413 86 I CB -0.082 37.931 38.000 0.022 0.000 1.073 86 I HN 0.363 nan 8.210 nan 0.000 0.424 87 I N 0.801 121.330 120.570 -0.069 0.000 2.617 87 I HA -0.197 3.973 4.170 -0.000 0.000 0.256 87 I C 2.444 178.474 176.117 -0.146 0.000 1.167 87 I CA 0.690 61.922 61.300 -0.113 0.000 1.469 87 I CB -0.288 37.669 38.000 -0.072 0.000 1.098 87 I HN 0.224 nan 8.210 nan 0.000 0.436 88 K N 0.660 120.996 120.400 -0.106 0.000 2.167 88 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 88 K C 1.159 177.681 176.600 -0.130 0.000 1.052 88 K CA 1.227 57.452 56.287 -0.102 0.000 0.956 88 K CB 0.064 32.526 32.500 -0.064 0.000 0.735 88 K HN 0.296 nan 8.250 nan 0.000 0.451 89 D N 0.587 120.903 120.400 -0.140 0.000 2.289 89 D HA -0.067 4.573 4.640 -0.000 0.000 0.207 89 D C 0.627 176.745 176.300 -0.303 0.000 0.966 89 D CA 0.168 54.081 54.000 -0.145 0.000 0.868 89 D CB 0.095 40.854 40.800 -0.067 0.000 0.943 89 D HN 0.115 nan 8.370 nan 0.000 0.514 90 R N 1.139 121.337 120.500 -0.503 0.000 2.538 90 R HA -0.049 4.291 4.340 -0.000 0.000 0.273 90 R C 0.785 176.585 176.300 -0.835 0.000 0.967 90 R CA 1.025 56.465 56.100 -1.100 0.000 1.101 90 R CB 0.329 30.098 30.300 -0.886 0.000 0.908 90 R HN 0.084 nan 8.270 nan 0.000 0.411 91 T N 0.320 114.281 114.554 -0.990 0.000 3.262 91 T HA 0.189 4.539 4.350 -0.000 0.000 0.300 91 T C -0.721 173.959 174.700 -0.034 0.000 0.959 91 T CA -0.784 61.153 62.100 -0.272 0.000 0.936 91 T CB -0.080 68.796 68.868 0.013 0.000 1.169 91 T HN 0.641 nan 8.240 nan 0.000 0.532 92 W N 0.338 121.639 121.300 0.001 0.000 2.975 92 W HA 0.841 5.501 4.660 -0.000 0.000 0.342 92 W C -1.356 175.171 176.519 0.013 0.000 1.168 92 W CA -1.173 56.179 57.345 0.012 0.000 1.141 92 W CB 0.495 29.966 29.460 0.019 0.000 1.445 92 W HN -0.278 nan 8.180 nan 0.000 0.560 93 D N 1.207 121.725 120.400 0.197 0.000 2.329 93 D HA 0.064 4.704 4.640 -0.000 0.000 0.246 93 D C -0.426 175.996 176.300 0.203 0.000 1.111 93 D CA -0.074 53.989 54.000 0.105 0.000 0.941 93 D CB 0.760 41.607 40.800 0.079 0.000 1.169 93 D HN 0.335 nan 8.370 nan 0.000 0.441 94 D N -0.040 120.430 120.400 0.116 0.000 2.443 94 D HA -0.085 4.555 4.640 -0.000 0.000 0.239 94 D C -0.501 175.901 176.300 0.170 0.000 1.136 94 D CA 0.012 54.100 54.000 0.147 0.000 0.879 94 D CB 0.197 41.038 40.800 0.067 0.000 1.195 94 D HN 0.175 nan 8.370 nan 0.000 0.443 95 Y N 2.234 122.562 120.300 0.047 0.000 2.729 95 Y HA -0.050 4.500 4.550 -0.000 0.000 0.331 95 Y C 1.217 177.118 175.900 0.000 0.000 1.208 95 Y CA 0.666 58.781 58.100 0.025 0.000 1.521 95 Y CB 0.362 38.816 38.460 -0.011 0.000 1.233 95 Y HN 0.222 nan 8.280 nan 0.000 0.539 96 S N 3.853 119.395 115.700 -0.264 0.000 2.605 96 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 96 S C -0.227 174.243 174.600 -0.215 0.000 0.958 96 S CA -0.218 57.875 58.200 -0.178 0.000 0.919 96 S CB -0.108 63.020 63.200 -0.120 0.000 0.780 96 S HN 0.375 nan 8.310 nan 0.000 0.507 97 V N 3.404 123.059 119.914 -0.432 0.000 2.348 97 V HA 0.287 4.407 4.120 -0.000 0.000 0.270 97 V C 0.408 176.662 176.094 0.267 0.000 1.037 97 V CA -0.513 61.653 62.300 -0.224 0.000 0.872 97 V CB 0.895 32.389 31.823 -0.549 0.000 1.002 97 V HN 0.196 nan 8.190 nan 0.000 0.464 98 E N 3.526 123.861 120.200 0.225 0.000 4.019 98 E HA 0.215 4.565 4.350 -0.000 0.000 0.547 98 E C 0.750 177.552 176.600 0.335 0.000 0.480 98 E CA -0.629 55.975 56.400 0.339 0.000 3.361 98 E CB 0.092 29.915 29.700 0.206 0.000 2.299 98 E HN 0.506 nan 8.360 nan 0.000 0.456 99 R N 1.815 122.451 120.500 0.226 0.000 2.404 99 R HA 0.021 4.361 4.340 -0.000 0.000 0.315 99 R C -0.495 175.921 176.300 0.194 0.000 1.032 99 R CA 0.605 56.836 56.100 0.218 0.000 0.992 99 R CB 0.021 30.393 30.300 0.120 0.000 0.959 99 R HN 0.331 nan 8.270 nan 0.000 0.428 100 D N 1.247 121.815 120.400 0.281 0.000 2.825 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.327 100 D C -0.682 175.743 176.300 0.208 0.000 1.277 100 D CA -0.203 53.879 54.000 0.136 0.000 0.950 100 D CB 1.781 42.542 40.800 -0.065 0.000 1.438 100 D HN 0.585 nan 8.370 nan 0.000 0.526 101 T N -1.600 113.028 114.554 0.123 0.000 2.788 101 T HA 0.251 4.601 4.350 -0.000 0.000 0.287 101 T C 1.657 176.474 174.700 0.194 0.000 1.007 101 T CA -0.419 61.761 62.100 0.133 0.000 1.005 101 T CB 0.680 69.590 68.868 0.070 0.000 1.012 101 T HN 0.080 nan 8.240 nan 0.000 0.530 102 V N 1.587 121.590 119.914 0.149 0.000 2.358 102 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 102 V C 3.037 179.177 176.094 0.077 0.000 1.047 102 V CA 1.585 63.955 62.300 0.117 0.000 1.035 102 V CB -0.883 30.978 31.823 0.063 0.000 0.658 102 V HN 0.796 nan 8.190 nan 0.000 0.452 103 Q N 0.118 119.950 119.800 0.053 0.000 2.135 103 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 103 Q C 2.417 178.421 176.000 0.006 0.000 0.981 103 Q CA 1.946 57.762 55.803 0.022 0.000 0.856 103 Q CB -0.778 27.975 28.738 0.025 0.000 0.902 103 Q HN 0.655 nan 8.270 nan 0.000 0.425 104 A N 1.269 124.097 122.820 0.013 0.000 1.845 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 104 A C 1.976 179.530 177.584 -0.051 0.000 1.195 104 A CA 1.455 53.462 52.037 -0.049 0.000 0.616 104 A CB -0.854 18.088 19.000 -0.097 0.000 0.832 104 A HN 0.361 nan 8.150 nan 0.000 0.443 105 H N -0.349 118.766 119.070 0.076 0.000 2.321 105 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 105 H C 2.176 177.561 175.328 0.097 0.000 1.087 105 H CA 1.703 57.851 56.048 0.166 0.000 1.319 105 H CB -0.363 29.499 29.762 0.166 0.000 1.379 105 H HN 0.376 nan 8.280 nan 0.000 0.501 106 L N 0.104 121.392 121.223 0.109 0.000 2.042 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 106 L C 2.870 179.691 176.870 -0.081 0.000 1.076 106 L CA 1.039 55.860 54.840 -0.032 0.000 0.749 106 L CB -0.486 41.505 42.059 -0.113 0.000 0.893 106 L HN 0.225 nan 8.230 nan 0.000 0.432 107 A N -0.298 122.447 122.820 -0.125 0.000 1.930 107 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 107 A C 2.485 179.953 177.584 -0.194 0.000 1.175 107 A CA 1.589 53.432 52.037 -0.323 0.000 0.627 107 A CB -0.546 18.272 19.000 -0.304 0.000 0.815 107 A HN 0.421 nan 8.150 nan 0.000 0.443 108 A N -0.383 122.431 122.820 -0.011 0.000 1.897 108 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 108 A C 2.141 179.868 177.584 0.239 0.000 1.181 108 A CA 1.297 53.398 52.037 0.107 0.000 0.620 108 A CB -0.516 18.551 19.000 0.113 0.000 0.821 108 A HN 0.445 nan 8.150 nan 0.000 0.443 109 L N -0.496 120.877 121.223 0.250 0.000 2.141 109 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 109 L C 2.367 179.352 176.870 0.191 0.000 1.094 109 L CA 1.599 56.581 54.840 0.237 0.000 0.763 109 L CB -0.491 41.654 42.059 0.142 0.000 0.908 109 L HN 0.437 nan 8.230 nan 0.000 0.437 110 D N 0.202 120.639 120.400 0.061 0.000 2.133 110 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 110 D C 2.062 178.468 176.300 0.178 0.000 0.997 110 D CA 1.387 55.429 54.000 0.071 0.000 0.840 110 D CB 0.138 40.934 40.800 -0.007 0.000 0.947 110 D HN 0.037 nan 8.370 nan 0.000 0.452 111 L N -0.183 121.142 121.223 0.171 0.000 2.044 111 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 111 L C 2.693 179.653 176.870 0.150 0.000 1.075 111 L CA 0.783 55.728 54.840 0.176 0.000 0.747 111 L CB -0.876 41.281 42.059 0.164 0.000 0.903 111 L HN -0.007 nan 8.230 nan 0.000 0.435 112 V N -1.394 118.621 119.914 0.168 0.000 2.317 112 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 112 V C 2.231 178.339 176.094 0.023 0.000 1.065 112 V CA 1.793 64.143 62.300 0.084 0.000 1.049 112 V CB -0.739 31.162 31.823 0.129 0.000 0.651 112 V HN 0.387 nan 8.190 nan 0.000 0.450 113 Y N 0.484 120.793 120.300 0.016 0.000 2.509 113 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 113 Y C 2.416 178.332 175.900 0.026 0.000 1.133 113 Y CA 0.815 58.932 58.100 0.029 0.000 1.283 113 Y CB -0.373 38.136 38.460 0.082 0.000 1.001 113 Y HN 0.338 nan 8.280 nan 0.000 0.555 114 N N -0.544 118.244 118.700 0.147 0.000 2.142 114 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 114 N C 2.208 177.738 175.510 0.034 0.000 1.023 114 N CA 1.355 54.464 53.050 0.098 0.000 0.852 114 N CB -0.758 37.789 38.487 0.100 0.000 0.998 114 N HN 0.417 nan 8.380 nan 0.000 0.424 115 G N 0.788 109.580 108.800 -0.012 0.000 2.408 115 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 115 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 115 G C 1.735 176.559 174.900 -0.127 0.000 1.150 115 G CA 0.609 45.672 45.100 -0.060 0.000 0.776 115 G HN 0.160 nan 8.290 nan 0.000 0.542 116 V N 1.329 121.122 119.914 -0.202 0.000 2.270 116 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 116 V C 2.778 178.813 176.094 -0.098 0.000 1.043 116 V CA 1.586 63.746 62.300 -0.234 0.000 1.014 116 V CB -0.496 31.104 31.823 -0.372 0.000 0.645 116 V HN 0.372 nan 8.190 nan 0.000 0.447 117 I N -0.019 120.531 120.570 -0.033 0.000 2.179 117 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 117 I C 2.610 178.737 176.117 0.017 0.000 1.088 117 I CA 2.023 63.341 61.300 0.030 0.000 1.357 117 I CB -0.417 37.636 38.000 0.087 0.000 1.051 117 I HN 0.376 nan 8.210 nan 0.000 0.409 118 E N 1.127 121.334 120.200 0.012 0.000 2.038 118 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 118 E C 1.714 178.315 176.600 0.001 0.000 1.000 118 E CA 1.842 58.249 56.400 0.012 0.000 0.803 118 E CB 0.077 29.787 29.700 0.017 0.000 0.750 118 E HN 0.367 nan 8.360 nan 0.000 0.448 119 D N -0.771 119.621 120.400 -0.013 0.000 2.178 119 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 119 D C 1.824 178.110 176.300 -0.024 0.000 0.980 119 D CA 1.207 55.198 54.000 -0.014 0.000 0.842 119 D CB -0.315 40.472 40.800 -0.020 0.000 0.948 119 D HN 0.172 nan 8.370 nan 0.000 0.472 120 T N 0.312 114.850 114.554 -0.026 0.000 2.857 120 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 120 T C 1.931 176.624 174.700 -0.011 0.000 1.048 120 T CA 0.662 62.750 62.100 -0.020 0.000 1.139 120 T CB 0.140 69.015 68.868 0.012 0.000 0.874 120 T HN 0.143 nan 8.240 nan 0.000 0.455 121 R N 0.790 121.289 120.500 -0.002 0.000 2.115 121 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 121 R C 2.497 178.793 176.300 -0.006 0.000 1.100 121 R CA 0.819 56.918 56.100 -0.001 0.000 0.980 121 R CB -0.103 30.201 30.300 0.007 0.000 0.875 121 R HN 0.303 nan 8.270 nan 0.000 0.445 122 K N 0.400 120.797 120.400 -0.006 0.000 2.026 122 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 122 K C 2.058 178.651 176.600 -0.012 0.000 1.048 122 K CA 1.644 57.928 56.287 -0.006 0.000 0.929 122 K CB 0.066 32.565 32.500 -0.001 0.000 0.713 122 K HN -0.005 nan 8.250 nan 0.000 0.439 123 S N 0.798 116.486 115.700 -0.019 0.000 2.423 123 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 123 S C 1.773 176.355 174.600 -0.030 0.000 1.014 123 S CA 0.754 58.937 58.200 -0.027 0.000 0.965 123 S CB -0.116 63.060 63.200 -0.039 0.000 0.785 123 S HN 0.242 nan 8.310 nan 0.000 0.495 124 I N 1.056 121.609 120.570 -0.028 0.000 2.353 124 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 124 I C 2.586 178.688 176.117 -0.024 0.000 1.119 124 I CA 1.109 62.390 61.300 -0.031 0.000 1.417 124 I CB -0.186 37.798 38.000 -0.027 0.000 1.078 124 I HN 0.224 nan 8.210 nan 0.000 0.421 125 E N 1.380 121.569 120.200 -0.018 0.000 2.216 125 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 125 E C 2.035 178.626 176.600 -0.015 0.000 0.988 125 E CA 1.171 57.562 56.400 -0.014 0.000 0.834 125 E CB 0.009 29.703 29.700 -0.010 0.000 0.772 125 E HN 0.210 nan 8.360 nan 0.000 0.479 126 K N -0.475 119.915 120.400 -0.016 0.000 2.305 126 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 126 K C 1.580 178.169 176.600 -0.019 0.000 1.047 126 K CA 0.406 56.684 56.287 -0.016 0.000 0.976 126 K CB 0.123 32.614 32.500 -0.016 0.000 0.765 126 K HN 0.184 nan 8.250 nan 0.000 0.474 127 L N 0.529 121.739 121.223 -0.023 0.000 2.418 127 L HA -0.006 4.334 4.340 -0.000 0.000 0.218 127 L C 2.138 178.994 176.870 -0.023 0.000 1.125 127 L CA 0.288 55.113 54.840 -0.026 0.000 0.835 127 L CB -0.150 41.888 42.059 -0.034 0.000 0.953 127 L HN 0.238 nan 8.230 nan 0.000 0.454 128 E N 0.853 121.041 120.200 -0.021 0.000 2.086 128 E HA -0.280 4.070 4.350 -0.000 0.000 0.205 128 E C 0.506 177.097 176.600 -0.016 0.000 1.027 128 E CA 1.740 58.130 56.400 -0.018 0.000 0.830 128 E CB 0.070 29.761 29.700 -0.015 0.000 0.751 128 E HN 0.497 nan 8.360 nan 0.000 0.456 129 D N -0.604 119.787 120.400 -0.014 0.000 2.491 129 D HA 0.115 4.755 4.640 -0.000 0.000 0.228 129 D C 1.133 177.425 176.300 -0.013 0.000 1.183 129 D CA 0.057 54.049 54.000 -0.012 0.000 0.827 129 D CB 0.533 41.327 40.800 -0.010 0.000 0.989 129 D HN 0.200 nan 8.370 nan 0.000 0.494 130 L N -0.391 120.823 121.223 -0.015 0.000 2.624 130 L HA 0.165 4.505 4.340 -0.000 0.000 0.222 130 L C -0.158 176.702 176.870 -0.016 0.000 1.046 130 L CA 0.323 55.154 54.840 -0.016 0.000 0.872 130 L CB 0.951 42.999 42.059 -0.018 0.000 1.190 130 L HN -0.158 nan 8.230 nan 0.000 0.487 131 D N -0.996 119.393 120.400 -0.018 0.000 2.192 131 D HA 0.110 4.750 4.640 -0.000 0.000 0.200 131 D C 0.419 176.705 176.300 -0.022 0.000 1.281 131 D CA -0.166 53.823 54.000 -0.018 0.000 0.895 131 D CB 0.235 41.024 40.800 -0.018 0.000 1.643 131 D HN -0.068 nan 8.370 nan 0.000 0.510 132 L N 2.036 123.248 121.223 -0.020 0.000 2.127 132 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 132 L C 2.154 179.007 176.870 -0.028 0.000 1.089 132 L CA 0.944 55.770 54.840 -0.023 0.000 0.757 132 L CB -0.327 41.722 42.059 -0.018 0.000 0.899 132 L HN 0.404 nan 8.230 nan 0.000 0.434 133 V N -0.976 118.924 119.914 -0.024 0.000 2.261 133 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 133 V C 2.480 178.549 176.094 -0.042 0.000 1.047 133 V CA 2.168 64.452 62.300 -0.027 0.000 1.015 133 V CB -0.560 31.254 31.823 -0.015 0.000 0.642 133 V HN 0.367 nan 8.190 nan 0.000 0.446 134 S N -0.937 114.738 115.700 -0.041 0.000 2.469 134 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 134 S C 1.934 176.487 174.600 -0.077 0.000 0.998 134 S CA 1.492 59.658 58.200 -0.057 0.000 0.957 134 S CB -0.274 62.900 63.200 -0.043 0.000 0.764 134 S HN 0.713 nan 8.310 nan 0.000 0.514 135 Q N 1.087 120.849 119.800 -0.063 0.000 2.096 135 Q HA -0.152 4.188 4.340 -0.000 0.000 0.197 135 Q C 1.714 177.664 176.000 -0.085 0.000 0.964 135 Q CA 1.351 57.114 55.803 -0.067 0.000 0.838 135 Q CB -0.202 28.508 28.738 -0.046 0.000 0.906 135 Q HN 0.342 nan 8.270 nan 0.000 0.444 136 D N 0.773 121.127 120.400 -0.076 0.000 2.123 136 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 136 D C 2.042 178.265 176.300 -0.129 0.000 0.992 136 D CA 0.954 54.907 54.000 -0.078 0.000 0.833 136 D CB -0.328 40.438 40.800 -0.056 0.000 0.954 136 D HN 0.355 nan 8.370 nan 0.000 0.455 137 L N -0.011 121.114 121.223 -0.163 0.000 1.989 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 137 L C 2.488 179.040 176.870 -0.529 0.000 1.071 137 L CA 1.070 55.736 54.840 -0.290 0.000 0.749 137 L CB -0.206 41.712 42.059 -0.235 0.000 0.890 137 L HN 0.131 nan 8.230 nan 0.000 0.431 138 L N -0.587 120.412 121.223 -0.373 0.000 2.275 138 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 138 L C 2.348 179.102 176.870 -0.194 0.000 1.119 138 L CA 0.835 55.479 54.840 -0.327 0.000 0.790 138 L CB -0.237 41.728 42.059 -0.156 0.000 0.919 138 L HN 0.363 nan 8.230 nan 0.000 0.443 139 I N -0.456 120.022 120.570 -0.153 0.000 2.286 139 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 139 I C 2.787 178.870 176.117 -0.057 0.000 1.104 139 I CA 0.884 62.139 61.300 -0.076 0.000 1.397 139 I CB -0.362 37.603 38.000 -0.058 0.000 1.072 139 I HN 0.171 nan 8.210 nan 0.000 0.417 140 A N 0.600 123.363 122.820 -0.095 0.000 1.865 140 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 140 A C 2.117 179.725 177.584 0.040 0.000 1.191 140 A CA 1.835 53.857 52.037 -0.026 0.000 0.623 140 A CB -1.337 17.644 19.000 -0.032 0.000 0.826 140 A HN 0.478 nan 8.150 nan 0.000 0.444 141 H N -0.752 118.179 119.070 -0.233 0.000 2.352 141 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 141 H C 2.548 177.851 175.328 -0.041 0.000 1.097 141 H CA 0.732 56.575 56.048 -0.342 0.000 1.311 141 H CB -0.053 29.415 29.762 -0.491 0.000 1.377 141 H HN 0.584 nan 8.280 nan 0.000 0.504 142 A N 1.041 123.929 122.820 0.114 0.000 1.883 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 142 A C 2.741 180.386 177.584 0.101 0.000 1.186 142 A CA 1.573 53.671 52.037 0.103 0.000 0.624 142 A CB -1.318 17.715 19.000 0.055 0.000 0.822 142 A HN 0.508 nan 8.150 nan 0.000 0.444 143 G N -0.654 108.190 108.800 0.074 0.000 2.469 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 143 G C 1.449 176.399 174.900 0.083 0.000 1.150 143 G CA 1.162 46.299 45.100 0.062 0.000 0.763 143 G HN 0.492 nan 8.290 nan 0.000 0.561 144 E N 0.188 120.462 120.200 0.124 0.000 2.112 144 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 144 E C 2.756 179.457 176.600 0.168 0.000 0.979 144 E CA 0.223 56.703 56.400 0.133 0.000 0.814 144 E CB -0.260 29.554 29.700 0.191 0.000 0.762 144 E HN 0.439 nan 8.360 nan 0.000 0.460 145 L N 0.733 122.094 121.223 0.230 0.000 2.141 145 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 145 L C 2.172 179.248 176.870 0.344 0.000 1.094 145 L CA 1.081 56.120 54.840 0.332 0.000 0.763 145 L CB -0.261 41.966 42.059 0.281 0.000 0.908 145 L HN 0.089 nan 8.230 nan 0.000 0.437 146 E N -0.107 120.220 120.200 0.211 0.000 2.216 146 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 146 E C 2.047 178.720 176.600 0.122 0.000 0.988 146 E CA 0.577 57.075 56.400 0.164 0.000 0.834 146 E CB 0.143 29.905 29.700 0.103 0.000 0.772 146 E HN 0.329 nan 8.360 nan 0.000 0.479 147 K N 0.427 120.873 120.400 0.077 0.000 2.116 147 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 147 K C 1.882 178.378 176.600 -0.173 0.000 1.052 147 K CA 0.667 56.949 56.287 -0.009 0.000 0.952 147 K CB -0.070 32.378 32.500 -0.087 0.000 0.729 147 K HN 0.029 nan 8.250 nan 0.000 0.446 148 F N 2.260 122.054 119.950 -0.260 0.000 2.234 148 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 148 F C 2.372 178.017 175.800 -0.257 0.000 1.087 148 F CA 1.563 59.368 58.000 -0.326 0.000 1.340 148 F CB -0.163 38.710 39.000 -0.212 0.000 1.031 148 F HN 0.154 nan 8.300 nan 0.000 0.500 149 Q N -1.023 118.642 119.800 -0.225 0.000 2.167 149 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 149 Q C 2.141 178.083 176.000 -0.098 0.000 0.970 149 Q CA 1.688 57.325 55.803 -0.276 0.000 0.855 149 Q CB -0.649 28.103 28.738 0.022 0.000 0.911 149 Q HN 0.618 nan 8.270 nan 0.000 0.438 150 W N 0.461 121.675 121.300 -0.143 0.000 2.358 150 W HA -0.188 4.472 4.660 -0.000 0.000 0.303 150 W C 1.329 177.893 176.519 0.076 0.000 1.208 150 W CA 1.014 58.342 57.345 -0.027 0.000 1.274 150 W CB -0.551 28.904 29.460 -0.008 0.000 1.138 150 W HN 0.148 nan 8.180 nan 0.000 0.515 151 F N 0.535 120.206 119.950 -0.465 0.000 2.095 151 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 151 F C 2.482 178.000 175.800 -0.469 0.000 1.104 151 F CA 1.608 59.230 58.000 -0.631 0.000 1.232 151 F CB -1.494 37.180 39.000 -0.543 0.000 0.987 151 F HN -0.265 nan 8.300 nan 0.000 0.475 152 V N 0.136 119.820 119.914 -0.384 0.000 2.343 152 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 152 V C 2.472 178.476 176.094 -0.150 0.000 1.051 152 V CA 1.872 63.952 62.300 -0.366 0.000 1.036 152 V CB -0.567 30.978 31.823 -0.464 0.000 0.654 152 V HN 0.255 nan 8.190 nan 0.000 0.451 153 R N 0.087 120.531 120.500 -0.093 0.000 2.073 153 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 153 R C 2.431 178.729 176.300 -0.003 0.000 1.120 153 R CA 1.253 57.357 56.100 0.007 0.000 0.967 153 R CB -0.632 29.732 30.300 0.106 0.000 0.862 153 R HN 0.499 nan 8.270 nan 0.000 0.436 154 A N 0.721 123.464 122.820 -0.128 0.000 2.084 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 154 A C 1.371 178.847 177.584 -0.181 0.000 1.161 154 A CA 1.606 53.524 52.037 -0.199 0.000 0.653 154 A CB -0.584 18.098 19.000 -0.530 0.000 0.802 154 A HN 0.365 nan 8.150 nan 0.000 0.457 155 H N -1.209 117.752 119.070 -0.181 0.000 2.512 155 H HA 0.249 4.805 4.556 -0.000 0.000 0.279 155 H C 1.619 176.900 175.328 -0.077 0.000 0.999 155 H CA 1.164 57.130 56.048 -0.137 0.000 1.283 155 H CB 0.099 29.769 29.762 -0.153 0.000 1.421 155 H HN 0.415 nan 8.280 nan 0.000 0.554 156 L N -0.273 120.989 121.223 0.064 0.000 2.513 156 L HA 0.115 4.455 4.340 -0.000 0.000 0.222 156 L C 0.662 177.568 176.870 0.060 0.000 1.096 156 L CA 0.013 54.885 54.840 0.053 0.000 0.857 156 L CB 0.198 42.283 42.059 0.044 0.000 1.026 156 L HN 0.184 nan 8.230 nan 0.000 0.469 157 E N 1.283 121.511 120.200 0.047 0.000 2.415 157 E HA 0.002 4.352 4.350 -0.000 0.000 0.263 157 E C -0.040 176.581 176.600 0.035 0.000 0.995 157 E CA -0.111 56.321 56.400 0.053 0.000 0.915 157 E CB 0.812 30.548 29.700 0.060 0.000 0.951 157 E HN 0.010 nan 8.360 nan 0.000 0.449 158 S N 2.916 118.640 115.700 0.041 0.000 2.586 158 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 158 S C 1.118 175.735 174.600 0.027 0.000 1.281 158 S CA 0.028 58.246 58.200 0.030 0.000 1.035 158 S CB 1.359 64.578 63.200 0.032 0.000 0.962 158 S HN 0.648 nan 8.310 nan 0.000 0.512 159 A N 3.395 126.226 122.820 0.018 0.000 2.117 159 A HA -0.047 4.273 4.320 -0.000 0.000 0.224 159 A C 1.547 179.144 177.584 0.023 0.000 1.167 159 A CA 1.950 53.998 52.037 0.017 0.000 0.664 159 A CB -1.071 17.936 19.000 0.011 0.000 0.811 159 A HN 1.150 nan 8.150 nan 0.000 0.470 160 G N -2.284 106.531 108.800 0.025 0.000 3.936 160 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 160 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 160 G C 0.858 175.777 174.900 0.031 0.000 1.121 160 G CA 0.360 45.474 45.100 0.025 0.000 0.899 160 G HN 1.535 nan 8.290 nan 0.000 0.542 161 G N -0.101 108.724 108.800 0.042 0.000 2.298 161 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 161 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 161 G C 0.056 174.984 174.900 0.047 0.000 1.075 161 G CA 0.100 45.231 45.100 0.052 0.000 0.960 161 G HN 0.544 nan 8.290 nan 0.000 0.502 162 Q N -1.733 118.095 119.800 0.046 0.000 2.552 162 Q HA 0.815 5.155 4.340 -0.000 0.000 0.289 162 Q C -0.730 175.305 176.000 0.058 0.000 1.097 162 Q CA -0.924 54.903 55.803 0.040 0.000 0.812 162 Q CB 2.062 30.817 28.738 0.028 0.000 1.460 162 Q HN 0.225 nan 8.270 nan 0.000 0.452 163 L N 0.428 121.684 121.223 0.055 0.000 2.386 163 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 163 L C 0.023 176.970 176.870 0.128 0.000 0.993 163 L CA -0.065 54.842 54.840 0.111 0.000 0.819 163 L CB 1.771 43.921 42.059 0.151 0.000 1.294 163 L HN 0.838 nan 8.230 nan 0.000 0.414 164 T N 0.094 114.759 114.554 0.184 0.000 2.770 164 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 164 T C -0.278 174.586 174.700 0.275 0.000 0.997 164 T CA -0.328 61.871 62.100 0.165 0.000 0.949 164 T CB -0.105 68.818 68.868 0.092 0.000 0.941 164 T HN 0.468 nan 8.240 nan 0.000 0.457 165 H N 0.000 119.082 119.070 0.021 0.000 2.539 165 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 165 H CA 0.000 56.060 56.048 0.020 0.000 1.023 165 H CB 0.000 29.776 29.762 0.024 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496