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 1fqv_1_F DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 S N -0.214 115.497 115.700 0.017 0.000 2.566 3 S HA 0.838 5.309 4.470 0.000 0.000 0.298 3 S C -1.430 173.188 174.600 0.029 0.000 1.083 3 S CA -0.424 57.791 58.200 0.025 0.000 0.978 3 S CB 0.896 64.112 63.200 0.026 0.000 1.073 3 S HN 0.351 nan 8.310 nan 0.000 0.491 4 I N 2.619 123.212 120.570 0.039 0.000 2.775 4 I HA 0.388 4.558 4.170 0.000 0.000 0.295 4 I C -0.880 175.274 176.117 0.061 0.000 1.287 4 I CA -0.649 60.677 61.300 0.043 0.000 1.029 4 I CB 2.386 40.409 38.000 0.038 0.000 1.282 4 I HN 0.690 nan 8.210 nan 0.000 0.426 5 K N 5.541 125.978 120.400 0.062 0.000 2.185 5 K HA 0.722 5.042 4.320 0.000 0.000 0.269 5 K C -0.982 175.678 176.600 0.100 0.000 0.987 5 K CA -0.613 55.724 56.287 0.084 0.000 0.865 5 K CB 2.154 34.692 32.500 0.062 0.000 1.090 5 K HN 0.378 nan 8.250 nan 0.000 0.450 6 L N 2.130 123.444 121.223 0.152 0.000 2.331 6 L HA 0.397 4.737 4.340 0.000 0.000 0.275 6 L C -0.269 176.729 176.870 0.214 0.000 1.022 6 L CA -0.775 54.164 54.840 0.165 0.000 0.812 6 L CB 1.718 43.875 42.059 0.164 0.000 1.257 6 L HN 0.556 nan 8.230 nan 0.000 0.435 7 Q N 1.845 121.749 119.800 0.174 0.000 2.320 7 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 7 Q C -0.626 175.483 176.000 0.181 0.000 1.023 7 Q CA -0.582 55.322 55.803 0.168 0.000 0.744 7 Q CB 1.837 30.637 28.738 0.103 0.000 1.246 7 Q HN 0.784 nan 8.270 nan 0.000 0.462 8 S N 1.594 117.440 115.700 0.244 0.000 2.573 8 S HA -0.009 4.462 4.470 0.000 0.000 0.277 8 S C 1.165 175.845 174.600 0.133 0.000 1.346 8 S CA 0.128 58.456 58.200 0.213 0.000 1.034 8 S CB 1.205 64.584 63.200 0.297 0.000 0.879 8 S HN 0.776 nan 8.310 nan 0.000 0.528 9 S N -0.185 115.577 115.700 0.104 0.000 2.584 9 S HA -0.103 4.367 4.470 0.000 0.000 0.240 9 S C 0.420 175.053 174.600 0.055 0.000 0.975 9 S CA 0.738 58.976 58.200 0.064 0.000 0.949 9 S CB -0.773 62.447 63.200 0.033 0.000 0.761 9 S HN 0.914 nan 8.310 nan 0.000 0.536 10 D N -1.772 118.671 120.400 0.072 0.000 2.740 10 D HA 0.416 5.056 4.640 0.000 0.000 0.301 10 D C 1.057 177.388 176.300 0.051 0.000 1.408 10 D CA 0.059 54.092 54.000 0.055 0.000 0.808 10 D CB 0.008 40.839 40.800 0.052 0.000 1.128 10 D HN 0.381 nan 8.370 nan 0.000 0.465 11 G N 0.533 109.365 108.800 0.054 0.000 2.604 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.205 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.205 11 G C 0.082 174.991 174.900 0.014 0.000 1.186 11 G CA -0.327 44.792 45.100 0.031 0.000 0.753 11 G HN 0.347 nan 8.290 nan 0.000 0.526 12 E N 0.872 121.077 120.200 0.008 0.000 2.467 12 E HA 0.336 4.686 4.350 0.000 0.000 0.264 12 E C -0.136 176.395 176.600 -0.115 0.000 1.020 12 E CA 0.639 56.959 56.400 -0.133 0.000 0.945 12 E CB 0.750 30.295 29.700 -0.258 0.000 0.942 12 E HN 0.457 nan 8.360 nan 0.000 0.449 13 I N 3.636 124.041 120.570 -0.276 0.000 2.410 13 I HA 0.253 4.423 4.170 0.000 0.000 0.286 13 I C -0.853 175.122 176.117 -0.237 0.000 1.009 13 I CA -0.583 60.652 61.300 -0.108 0.000 1.111 13 I CB 0.627 38.596 38.000 -0.051 0.000 1.262 13 I HN 0.275 nan 8.210 nan 0.000 0.443 14 F N 3.826 123.802 119.950 0.043 0.000 2.469 14 F HA 0.418 4.945 4.527 0.000 0.000 0.332 14 F C 0.476 176.301 175.800 0.041 0.000 1.103 14 F CA -0.808 57.220 58.000 0.046 0.000 0.979 14 F CB 1.323 40.358 39.000 0.058 0.000 1.137 14 F HN 0.343 nan 8.300 nan 0.000 0.463 15 E N 3.024 123.344 120.200 0.199 0.000 2.055 15 E HA 0.436 4.787 4.350 0.000 0.000 0.274 15 E C -0.745 175.931 176.600 0.126 0.000 0.949 15 E CA -0.628 55.849 56.400 0.128 0.000 0.775 15 E CB 1.594 31.341 29.700 0.077 0.000 1.097 15 E HN 0.497 nan 8.360 nan 0.000 0.404 16 V N -0.025 119.955 119.914 0.110 0.000 2.850 16 V HA 0.396 4.516 4.120 0.000 0.000 0.315 16 V C 0.190 176.317 176.094 0.054 0.000 1.064 16 V CA -1.102 61.247 62.300 0.082 0.000 0.979 16 V CB 1.957 33.824 31.823 0.074 0.000 1.039 16 V HN 0.519 nan 8.190 nan 0.000 0.452 17 D N 1.220 121.642 120.400 0.038 0.000 2.414 17 D HA 0.069 4.709 4.640 0.000 0.000 0.242 17 D C 1.394 177.706 176.300 0.021 0.000 1.129 17 D CA 0.526 54.539 54.000 0.023 0.000 0.885 17 D CB 2.091 42.897 40.800 0.009 0.000 1.198 17 D HN 0.801 nan 8.370 nan 0.000 0.437 18 V N 2.320 122.245 119.914 0.017 0.000 2.324 18 V HA -0.242 3.879 4.120 0.000 0.000 0.250 18 V C 2.027 178.127 176.094 0.010 0.000 1.060 18 V CA 2.024 64.333 62.300 0.015 0.000 1.042 18 V CB -0.744 31.086 31.823 0.011 0.000 0.650 18 V HN 0.537 nan 8.190 nan 0.000 0.450 19 E N 0.709 120.911 120.200 0.004 0.000 2.150 19 E HA -0.070 4.280 4.350 0.000 0.000 0.193 19 E C 1.890 178.492 176.600 0.003 0.000 0.985 19 E CA 1.828 58.227 56.400 -0.000 0.000 0.814 19 E CB -0.427 29.268 29.700 -0.009 0.000 0.752 19 E HN 0.770 nan 8.360 nan 0.000 0.466 20 I N -0.307 120.267 120.570 0.007 0.000 2.406 20 I HA -0.120 4.050 4.170 0.000 0.000 0.249 20 I C 2.191 178.327 176.117 0.031 0.000 1.122 20 I CA 0.839 62.148 61.300 0.015 0.000 1.431 20 I CB -0.275 37.734 38.000 0.014 0.000 1.087 20 I HN 0.124 nan 8.210 nan 0.000 0.424 21 A N 0.626 123.462 122.820 0.026 0.000 2.014 21 A HA -0.174 4.147 4.320 0.000 0.000 0.218 21 A C 2.326 179.919 177.584 0.015 0.000 1.163 21 A CA 1.096 53.148 52.037 0.025 0.000 0.652 21 A CB -0.337 18.679 19.000 0.027 0.000 0.808 21 A HN 0.189 nan 8.150 nan 0.000 0.449 22 K N 0.455 120.863 120.400 0.013 0.000 2.362 22 K HA -0.107 4.213 4.320 0.000 0.000 0.200 22 K C 1.570 178.175 176.600 0.009 0.000 1.046 22 K CA 1.219 57.509 56.287 0.006 0.000 0.952 22 K CB -0.309 32.194 32.500 0.004 0.000 0.753 22 K HN 0.663 nan 8.250 nan 0.000 0.466 23 Q N 0.204 120.018 119.800 0.024 0.000 2.364 23 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 23 Q C 0.344 176.363 176.000 0.031 0.000 0.977 23 Q CA 0.511 56.340 55.803 0.043 0.000 0.885 23 Q CB 0.062 28.850 28.738 0.083 0.000 0.941 23 Q HN 0.055 nan 8.270 nan 0.000 0.464 24 S N -0.073 115.631 115.700 0.006 0.000 2.423 24 S HA 0.177 4.647 4.470 0.000 0.000 0.317 24 S C 1.087 175.658 174.600 -0.049 0.000 1.065 24 S CA -0.597 57.584 58.200 -0.030 0.000 1.111 24 S CB 1.114 64.284 63.200 -0.050 0.000 0.968 24 S HN 0.051 nan 8.310 nan 0.000 0.474 25 V N 5.372 125.255 119.914 -0.053 0.000 2.380 25 V HA -0.179 3.941 4.120 0.000 0.000 0.251 25 V C 2.566 178.616 176.094 -0.073 0.000 1.063 25 V CA 2.583 64.852 62.300 -0.052 0.000 1.055 25 V CB -1.305 30.490 31.823 -0.048 0.000 0.657 25 V HN 0.866 nan 8.190 nan 0.000 0.455 26 T N 0.290 114.770 114.554 -0.123 0.000 2.643 26 T HA -0.118 4.232 4.350 0.000 0.000 0.264 26 T C 1.794 176.423 174.700 -0.120 0.000 1.045 26 T CA 1.900 63.899 62.100 -0.168 0.000 1.155 26 T CB -0.311 68.341 68.868 -0.360 0.000 0.863 26 T HN 0.365 nan 8.240 nan 0.000 0.420 27 I N 0.919 121.422 120.570 -0.112 0.000 2.567 27 I HA -0.142 4.028 4.170 0.000 0.000 0.257 27 I C 2.527 178.626 176.117 -0.031 0.000 1.184 27 I CA 1.083 62.348 61.300 -0.057 0.000 1.451 27 I CB -0.310 37.667 38.000 -0.038 0.000 1.089 27 I HN 0.240 nan 8.210 nan 0.000 0.441 28 K N 0.675 121.055 120.400 -0.034 0.000 2.007 28 K HA -0.187 4.133 4.320 0.000 0.000 0.206 28 K C 2.261 178.852 176.600 -0.016 0.000 1.047 28 K CA 1.860 58.136 56.287 -0.019 0.000 0.937 28 K CB -0.225 32.264 32.500 -0.019 0.000 0.718 28 K HN 0.083 nan 8.250 nan 0.000 0.438 29 T N 0.712 115.253 114.554 -0.023 0.000 2.737 29 T HA -0.173 4.177 4.350 0.000 0.000 0.269 29 T C 1.875 176.570 174.700 -0.009 0.000 1.040 29 T CA 1.792 63.883 62.100 -0.016 0.000 1.142 29 T CB -0.114 68.742 68.868 -0.020 0.000 0.861 29 T HN 0.236 nan 8.240 nan 0.000 0.456 30 M N 0.144 119.738 119.600 -0.010 0.000 2.099 30 M HA 0.069 4.549 4.480 0.000 0.000 0.262 30 M C 2.255 178.558 176.300 0.005 0.000 1.067 30 M CA 1.451 56.752 55.300 0.001 0.000 1.124 30 M CB -0.489 32.114 32.600 0.004 0.000 1.353 30 M HN 0.211 nan 8.290 nan 0.000 0.410 31 L N -0.121 121.105 121.223 0.004 0.000 2.651 31 L HA -0.187 4.153 4.340 0.000 0.000 0.236 31 L C 1.670 178.543 176.870 0.006 0.000 1.173 31 L CA 0.849 55.694 54.840 0.007 0.000 0.843 31 L CB -0.509 41.554 42.059 0.007 0.000 0.964 31 L HN 0.418 nan 8.230 nan 0.000 0.454 32 E N -0.607 119.595 120.200 0.003 0.000 2.592 32 E HA -0.033 4.317 4.350 0.000 0.000 0.184 32 E C 0.768 177.370 176.600 0.004 0.000 1.056 32 E CA 0.061 56.462 56.400 0.003 0.000 1.151 32 E CB 0.030 29.730 29.700 -0.000 0.000 1.435 32 E HN 0.235 nan 8.360 nan 0.000 0.496 33 D N 0.514 120.916 120.400 0.003 0.000 2.400 33 D HA -0.032 4.608 4.640 0.000 0.000 0.242 33 D C 0.931 177.235 176.300 0.007 0.000 1.077 33 D CA 0.851 54.854 54.000 0.004 0.000 0.943 33 D CB 0.176 40.978 40.800 0.004 0.000 0.882 33 D HN 0.099 nan 8.370 nan 0.000 0.529 34 L N -2.812 118.416 121.223 0.009 0.000 3.337 34 L HA 0.200 4.540 4.340 0.000 0.000 0.313 34 L C 1.082 177.959 176.870 0.012 0.000 1.071 34 L CA 0.064 54.911 54.840 0.011 0.000 1.192 34 L CB 0.220 42.288 42.059 0.015 0.000 1.895 34 L HN 0.006 nan 8.230 nan 0.000 0.596 35 G N 2.520 111.326 108.800 0.011 0.000 2.372 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.290 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.290 35 G C -0.127 174.782 174.900 0.015 0.000 0.965 35 G CA 0.690 45.797 45.100 0.012 0.000 1.263 35 G HN 0.213 nan 8.290 nan 0.000 0.498 44 P HA 0.187 nan 4.420 nan 0.000 0.249 44 P C -0.732 176.600 177.300 0.053 0.000 1.737 44 P CA 0.097 63.225 63.100 0.047 0.000 1.128 44 P CB 0.242 31.965 31.700 0.039 0.000 1.942 45 V N 5.209 125.157 119.914 0.057 0.000 2.486 45 V HA -0.060 4.060 4.120 0.000 0.000 0.290 45 V C -1.782 174.357 176.094 0.074 0.000 0.991 45 V CA -0.683 61.651 62.300 0.058 0.000 1.142 45 V CB -0.598 31.257 31.823 0.053 0.000 0.926 45 V HN 0.372 nan 8.190 nan 0.000 0.472 46 P HA 0.253 nan 4.420 nan 0.000 0.275 46 P C -0.394 176.974 177.300 0.115 0.000 1.276 46 P CA 0.108 63.258 63.100 0.083 0.000 0.782 46 P CB 0.270 32.011 31.700 0.068 0.000 0.851 47 L N 6.854 128.157 121.223 0.134 0.000 2.502 47 L HA 0.296 4.637 4.340 0.000 0.000 0.247 47 L C -1.691 175.273 176.870 0.155 0.000 1.180 47 L CA -1.711 53.248 54.840 0.198 0.000 0.956 47 L CB 1.655 43.828 42.059 0.191 0.000 1.282 47 L HN 0.218 nan 8.230 nan 0.000 0.470 48 P HA -0.028 nan 4.420 nan 0.000 0.226 48 P C 0.761 178.019 177.300 -0.071 0.000 1.153 48 P CA 0.872 63.985 63.100 0.022 0.000 0.777 48 P CB 0.244 31.950 31.700 0.010 0.000 0.794 49 N N -0.814 117.769 118.700 -0.196 0.000 2.270 49 N HA 0.093 4.833 4.740 0.000 0.000 0.198 49 N C -0.484 174.930 175.510 -0.160 0.000 1.117 49 N CA 0.299 53.094 53.050 -0.424 0.000 0.845 49 N CB 0.811 38.485 38.487 -1.355 0.000 0.980 49 N HN 0.019 nan 8.380 nan 0.000 0.486 50 V N 2.069 122.001 119.914 0.030 0.000 2.569 50 V HA 0.204 4.324 4.120 0.000 0.000 0.301 50 V C 0.111 176.253 176.094 0.079 0.000 1.044 50 V CA -1.376 60.975 62.300 0.085 0.000 0.874 50 V CB 2.042 33.959 31.823 0.158 0.000 1.002 50 V HN 0.210 nan 8.190 nan 0.000 0.424 51 N N 4.200 122.939 118.700 0.066 0.000 2.347 51 N HA 0.300 5.040 4.740 0.000 0.000 0.253 51 N C 1.242 176.824 175.510 0.120 0.000 1.274 51 N CA 0.194 53.294 53.050 0.084 0.000 0.941 51 N CB 1.836 40.362 38.487 0.064 0.000 1.200 51 N HN 0.585 nan 8.380 nan 0.000 0.514 52 A N 0.254 123.180 122.820 0.176 0.000 1.972 52 A HA -0.006 4.314 4.320 0.000 0.000 0.219 52 A C 2.244 179.971 177.584 0.237 0.000 1.169 52 A CA 2.075 54.300 52.037 0.312 0.000 0.635 52 A CB -1.144 18.040 19.000 0.306 0.000 0.810 52 A HN 0.873 nan 8.150 nan 0.000 0.446 53 A N 0.196 123.097 122.820 0.134 0.000 1.840 53 A HA 0.003 4.323 4.320 0.000 0.000 0.214 53 A C 1.986 179.598 177.584 0.045 0.000 1.198 53 A CA 1.517 53.609 52.037 0.090 0.000 0.608 53 A CB -0.500 18.535 19.000 0.059 0.000 0.839 53 A HN 0.368 nan 8.150 nan 0.000 0.443 54 I N 0.013 120.602 120.570 0.033 0.000 2.226 54 I HA -0.211 3.959 4.170 0.000 0.000 0.245 54 I C 2.503 178.619 176.117 -0.002 0.000 1.100 54 I CA 1.117 62.429 61.300 0.019 0.000 1.374 54 I CB -1.350 36.669 38.000 0.031 0.000 1.057 54 I HN 0.340 nan 8.210 nan 0.000 0.413 55 L N 0.647 121.834 121.223 -0.059 0.000 2.083 55 L HA -0.243 4.098 4.340 0.000 0.000 0.209 55 L C 2.632 179.300 176.870 -0.337 0.000 1.083 55 L CA 1.493 56.221 54.840 -0.186 0.000 0.752 55 L CB -0.278 41.618 42.059 -0.271 0.000 0.899 55 L HN 0.251 nan 8.230 nan 0.000 0.433 56 K N -0.440 119.739 120.400 -0.368 0.000 2.147 56 K HA -0.182 4.139 4.320 0.000 0.000 0.205 56 K C 2.050 178.666 176.600 0.026 0.000 1.049 56 K CA 0.972 57.105 56.287 -0.257 0.000 0.936 56 K CB 0.214 32.733 32.500 0.031 0.000 0.722 56 K HN 0.175 nan 8.250 nan 0.000 0.446 57 K N 0.306 120.766 120.400 0.099 0.000 2.044 57 K HA -0.044 4.277 4.320 0.000 0.000 0.204 57 K C 2.131 178.993 176.600 0.436 0.000 1.049 57 K CA 0.886 57.361 56.287 0.314 0.000 0.945 57 K CB -0.398 32.205 32.500 0.171 0.000 0.724 57 K HN 0.007 nan 8.250 nan 0.000 0.440 58 V N 2.319 122.376 119.914 0.239 0.000 2.282 58 V HA -0.249 3.872 4.120 0.000 0.000 0.249 58 V C 2.396 178.628 176.094 0.229 0.000 1.057 58 V CA 1.667 64.101 62.300 0.223 0.000 1.032 58 V CB -0.485 31.390 31.823 0.086 0.000 0.645 58 V HN 0.208 nan 8.190 nan 0.000 0.447 59 I N -0.494 120.142 120.570 0.111 0.000 2.315 59 I HA -0.280 3.890 4.170 0.000 0.000 0.248 59 I C 2.627 178.832 176.117 0.147 0.000 1.117 59 I CA 1.702 63.054 61.300 0.086 0.000 1.404 59 I CB -0.380 37.611 38.000 -0.015 0.000 1.071 59 I HN 0.411 nan 8.210 nan 0.000 0.419 60 Q N 0.479 120.407 119.800 0.214 0.000 1.993 60 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 60 Q C 2.237 178.368 176.000 0.218 0.000 0.984 60 Q CA 2.186 58.140 55.803 0.253 0.000 0.837 60 Q CB -0.339 28.637 28.738 0.397 0.000 0.902 60 Q HN 0.526 nan 8.270 nan 0.000 0.423 61 W N 0.684 121.997 121.300 0.021 0.000 2.318 61 W HA -0.285 4.375 4.660 0.000 0.000 0.313 61 W C 2.240 178.823 176.519 0.106 0.000 1.221 61 W CA 1.746 59.040 57.345 -0.086 0.000 1.266 61 W CB -0.538 28.786 29.460 -0.227 0.000 1.150 61 W HN 0.292 nan 8.180 nan 0.000 0.496 62 C N -0.177 119.321 119.300 0.330 0.000 2.432 62 C HA -0.117 4.343 4.460 0.000 0.000 0.282 62 C C 2.538 177.502 174.990 -0.042 0.000 1.388 62 C CA 1.610 60.729 59.018 0.169 0.000 1.777 62 C CB -1.487 26.392 27.740 0.230 0.000 1.882 62 C HN 0.393 nan 8.230 nan 0.000 0.520 63 T N -0.656 113.867 114.554 -0.051 0.000 2.732 63 T HA -0.160 4.191 4.350 0.000 0.000 0.261 63 T C 1.666 176.198 174.700 -0.279 0.000 1.040 63 T CA 1.760 63.794 62.100 -0.110 0.000 1.145 63 T CB -0.488 68.355 68.868 -0.041 0.000 0.866 63 T HN 0.641 nan 8.240 nan 0.000 0.427 64 H N 1.214 119.952 119.070 -0.554 0.000 2.321 64 H HA -0.128 4.428 4.556 0.000 0.000 0.295 64 H C 1.009 175.732 175.328 -1.010 0.000 1.102 64 H CA 1.831 57.275 56.048 -1.006 0.000 1.266 64 H CB -0.245 28.417 29.762 -1.833 0.000 1.363 64 H HN 0.498 nan 8.280 nan 0.000 0.492 65 H N 0.052 118.695 119.070 -0.711 0.000 2.550 65 H HA 0.134 4.690 4.556 0.000 0.000 0.304 65 H C 1.561 176.654 175.328 -0.392 0.000 1.086 65 H CA 0.060 55.723 56.048 -0.641 0.000 1.089 65 H CB 0.217 29.458 29.762 -0.868 0.000 1.528 65 H HN 0.522 nan 8.280 nan 0.000 0.539 66 K N -0.325 119.920 120.400 -0.257 0.000 2.211 66 K HA -0.146 4.174 4.320 0.000 0.000 0.204 66 K C 0.268 176.794 176.600 -0.123 0.000 1.047 66 K CA 1.751 57.948 56.287 -0.150 0.000 0.935 66 K CB 0.242 32.657 32.500 -0.142 0.000 0.728 66 K HN 0.160 nan 8.250 nan 0.000 0.452 67 D N 0.871 121.175 120.400 -0.160 0.000 2.355 67 D HA 0.039 4.679 4.640 0.000 0.000 0.206 67 D C -0.102 176.140 176.300 -0.096 0.000 1.010 67 D CA 0.310 54.237 54.000 -0.121 0.000 0.875 67 D CB -0.030 40.685 40.800 -0.141 0.000 0.966 67 D HN 0.259 nan 8.370 nan 0.000 0.512 86 P HA 0.102 nan 4.420 nan 0.000 0.268 86 P C 0.880 178.313 177.300 0.221 0.000 1.208 86 P CA -0.362 62.870 63.100 0.220 0.000 0.777 86 P CB 0.890 32.770 31.700 0.301 0.000 0.875 87 V N 1.048 121.076 119.914 0.191 0.000 2.343 87 V HA -0.215 3.905 4.120 0.000 0.000 0.247 87 V C 1.810 178.013 176.094 0.182 0.000 1.051 87 V CA 1.647 64.041 62.300 0.157 0.000 1.036 87 V CB -1.193 30.706 31.823 0.128 0.000 0.654 87 V HN 0.734 nan 8.190 nan 0.000 0.451 88 W N 1.451 122.781 121.300 0.049 0.000 2.355 88 W HA -0.190 4.470 4.660 0.000 0.000 0.309 88 W C 2.103 178.650 176.519 0.047 0.000 1.206 88 W CA 1.993 59.322 57.345 -0.026 0.000 1.284 88 W CB -0.208 29.126 29.460 -0.210 0.000 1.145 88 W HN 0.311 nan 8.180 nan 0.000 0.502 89 D N -0.304 120.371 120.400 0.458 0.000 2.144 89 D HA -0.230 4.410 4.640 0.000 0.000 0.199 89 D C 2.121 178.575 176.300 0.258 0.000 0.984 89 D CA 1.704 55.979 54.000 0.459 0.000 0.834 89 D CB -0.714 40.429 40.800 0.572 0.000 0.955 89 D HN 0.395 nan 8.370 nan 0.000 0.465 90 Q N 0.012 119.914 119.800 0.170 0.000 2.050 90 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 90 Q C 2.127 178.134 176.000 0.011 0.000 0.980 90 Q CA 1.573 57.432 55.803 0.093 0.000 0.840 90 Q CB -0.183 28.603 28.738 0.080 0.000 0.898 90 Q HN 0.423 nan 8.270 nan 0.000 0.424 91 E N 0.562 120.732 120.200 -0.050 0.000 2.153 91 E HA -0.204 4.146 4.350 0.000 0.000 0.194 91 E C 1.620 178.105 176.600 -0.191 0.000 0.988 91 E CA 1.049 57.374 56.400 -0.125 0.000 0.811 91 E CB -0.743 28.860 29.700 -0.162 0.000 0.746 91 E HN 0.327 nan 8.360 nan 0.000 0.466 92 F N 1.450 121.124 119.950 -0.460 0.000 2.102 92 F HA 0.040 4.567 4.527 0.000 0.000 0.298 92 F C 1.536 177.216 175.800 -0.200 0.000 1.105 92 F CA 1.334 59.039 58.000 -0.490 0.000 1.239 92 F CB 0.009 38.615 39.000 -0.656 0.000 0.991 92 F HN 0.003 nan 8.300 nan 0.000 0.474 93 L N 0.764 121.903 121.223 -0.141 0.000 2.653 93 L HA 0.090 4.430 4.340 0.000 0.000 0.232 93 L C 0.648 177.434 176.870 -0.139 0.000 1.169 93 L CA 0.006 54.731 54.840 -0.192 0.000 0.951 93 L CB -0.574 41.480 42.059 -0.009 0.000 1.181 93 L HN -0.150 nan 8.230 nan 0.000 0.460 94 K N 2.322 122.633 120.400 -0.148 0.000 2.502 94 K HA 0.208 4.528 4.320 0.000 0.000 0.244 94 K C -0.472 176.058 176.600 -0.117 0.000 1.249 94 K CA -0.005 56.222 56.287 -0.100 0.000 1.193 94 K CB -0.349 32.099 32.500 -0.086 0.000 1.674 94 K HN 0.125 nan 8.250 nan 0.000 0.302 95 V N -1.283 118.562 119.914 -0.115 0.000 3.155 95 V HA 0.533 4.653 4.120 0.000 0.000 0.313 95 V C -0.351 175.710 176.094 -0.054 0.000 1.162 95 V CA -1.332 60.907 62.300 -0.102 0.000 1.048 95 V CB 1.587 33.323 31.823 -0.145 0.000 1.092 95 V HN 0.382 nan 8.190 nan 0.000 0.447 96 D N 0.368 120.744 120.400 -0.040 0.000 2.362 96 D HA 0.123 4.763 4.640 0.000 0.000 0.242 96 D C 0.926 177.236 176.300 0.016 0.000 1.132 96 D CA -0.052 53.939 54.000 -0.016 0.000 0.907 96 D CB 0.827 41.616 40.800 -0.018 0.000 1.195 96 D HN 0.686 nan 8.370 nan 0.000 0.429 97 Q N 1.113 120.939 119.800 0.042 0.000 2.173 97 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 97 Q C 2.035 178.108 176.000 0.120 0.000 0.989 97 Q CA 1.857 57.729 55.803 0.114 0.000 0.872 97 Q CB -0.448 28.372 28.738 0.137 0.000 0.909 97 Q HN 0.802 nan 8.270 nan 0.000 0.420 98 G N 0.472 109.304 108.800 0.053 0.000 2.480 98 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 98 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 98 G C 1.395 176.345 174.900 0.084 0.000 1.200 98 G CA 1.401 46.522 45.100 0.036 0.000 0.782 98 G HN 0.287 nan 8.290 nan 0.000 0.554 99 T N 1.109 115.685 114.554 0.037 0.000 2.720 99 T HA -0.149 4.201 4.350 0.000 0.000 0.268 99 T C 2.251 176.964 174.700 0.021 0.000 1.037 99 T CA 1.278 63.386 62.100 0.013 0.000 1.144 99 T CB -0.259 68.583 68.868 -0.044 0.000 0.864 99 T HN 0.119 nan 8.240 nan 0.000 0.444 100 L N 0.596 121.839 121.223 0.033 0.000 2.046 100 L HA 0.057 4.397 4.340 0.000 0.000 0.208 100 L C 1.994 178.897 176.870 0.055 0.000 1.077 100 L CA 1.581 56.434 54.840 0.023 0.000 0.747 100 L CB -0.861 41.228 42.059 0.051 0.000 0.896 100 L HN 0.248 nan 8.230 nan 0.000 0.432 101 F N 0.280 120.214 119.950 -0.027 0.000 2.171 101 F HA -0.159 4.368 4.527 0.000 0.000 0.300 101 F C 2.326 178.103 175.800 -0.038 0.000 1.090 101 F CA 1.622 59.600 58.000 -0.036 0.000 1.293 101 F CB -0.156 38.831 39.000 -0.021 0.000 1.013 101 F HN 0.159 nan 8.300 nan 0.000 0.486 102 E N 0.612 120.971 120.200 0.265 0.000 2.072 102 E HA -0.172 4.178 4.350 0.000 0.000 0.191 102 E C 2.507 179.121 176.600 0.024 0.000 0.985 102 E CA 1.236 57.731 56.400 0.158 0.000 0.801 102 E CB -0.737 29.033 29.700 0.117 0.000 0.750 102 E HN 0.457 nan 8.360 nan 0.000 0.452 103 L N 0.606 121.823 121.223 -0.010 0.000 2.017 103 L HA -0.140 4.200 4.340 0.000 0.000 0.208 103 L C 2.585 179.398 176.870 -0.094 0.000 1.073 103 L CA 0.891 55.703 54.840 -0.047 0.000 0.745 103 L CB -0.398 41.622 42.059 -0.065 0.000 0.894 103 L HN 0.092 nan 8.230 nan 0.000 0.432 104 I N -0.326 120.158 120.570 -0.143 0.000 2.264 104 I HA -0.334 3.836 4.170 0.000 0.000 0.248 104 I C 2.410 178.417 176.117 -0.182 0.000 1.111 104 I CA 1.338 62.525 61.300 -0.189 0.000 1.382 104 I CB -0.208 37.639 38.000 -0.256 0.000 1.060 104 I HN 0.277 nan 8.210 nan 0.000 0.418 105 L N 0.325 121.431 121.223 -0.194 0.000 2.023 105 L HA -0.150 4.190 4.340 0.000 0.000 0.205 105 L C 2.941 179.810 176.870 -0.002 0.000 1.073 105 L CA 1.291 56.054 54.840 -0.127 0.000 0.745 105 L CB -0.783 41.205 42.059 -0.119 0.000 0.900 105 L HN 0.207 nan 8.230 nan 0.000 0.435 106 A N 0.361 123.193 122.820 0.020 0.000 1.873 106 A HA -0.290 4.030 4.320 0.000 0.000 0.218 106 A C 2.524 180.138 177.584 0.049 0.000 1.193 106 A CA 2.251 54.345 52.037 0.094 0.000 0.629 106 A CB -0.971 18.065 19.000 0.059 0.000 0.826 106 A HN 0.438 nan 8.150 nan 0.000 0.447 107 A N -0.088 122.709 122.820 -0.037 0.000 1.917 107 A HA -0.280 4.040 4.320 0.000 0.000 0.219 107 A C 1.995 179.534 177.584 -0.075 0.000 1.182 107 A CA 2.450 54.432 52.037 -0.093 0.000 0.633 107 A CB -0.839 18.064 19.000 -0.163 0.000 0.819 107 A HN 0.673 nan 8.150 nan 0.000 0.448 108 N N -1.716 116.952 118.700 -0.053 0.000 2.106 108 N HA -0.189 4.551 4.740 0.000 0.000 0.188 108 N C 1.669 177.189 175.510 0.016 0.000 1.029 108 N CA 1.848 54.877 53.050 -0.036 0.000 0.848 108 N CB -0.457 38.001 38.487 -0.049 0.000 1.007 108 N HN 0.505 nan 8.380 nan 0.000 0.423 109 Y N 0.969 121.234 120.300 -0.059 0.000 2.128 109 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 109 Y C 1.570 177.454 175.900 -0.027 0.000 1.154 109 Y CA 1.541 59.619 58.100 -0.037 0.000 1.149 109 Y CB -0.491 37.952 38.460 -0.028 0.000 0.976 109 Y HN 0.130 nan 8.280 nan 0.000 0.505 110 L N 0.575 121.605 121.223 -0.321 0.000 2.599 110 L HA -0.002 4.338 4.340 0.000 0.000 0.230 110 L C 0.236 176.984 176.870 -0.203 0.000 1.141 110 L CA 0.946 55.563 54.840 -0.372 0.000 0.877 110 L CB -0.771 41.167 42.059 -0.203 0.000 1.009 110 L HN 0.198 nan 8.230 nan 0.000 0.447 111 D N 1.520 121.836 120.400 -0.140 0.000 3.038 111 D HA -0.242 4.398 4.640 0.000 0.000 0.229 111 D C -0.326 175.930 176.300 -0.074 0.000 1.182 111 D CA 0.555 54.500 54.000 -0.092 0.000 0.852 111 D CB -0.764 39.987 40.800 -0.083 0.000 0.932 111 D HN 0.289 nan 8.370 nan 0.000 0.406 112 I N 2.296 122.819 120.570 -0.077 0.000 2.620 112 I HA 0.114 4.284 4.170 0.000 0.000 0.280 112 I C 1.412 177.479 176.117 -0.082 0.000 1.143 112 I CA -0.917 60.348 61.300 -0.058 0.000 1.163 112 I CB 1.039 38.999 38.000 -0.065 0.000 1.461 112 I HN 0.051 nan 8.210 nan 0.000 0.530 113 K N 3.630 124.002 120.400 -0.047 0.000 2.127 113 K HA -0.216 4.105 4.320 0.000 0.000 0.212 113 K C 1.803 178.372 176.600 -0.052 0.000 1.050 113 K CA 2.355 58.614 56.287 -0.045 0.000 0.929 113 K CB -0.413 32.078 32.500 -0.015 0.000 0.715 113 K HN 0.609 nan 8.250 nan 0.000 0.457 114 G N 0.728 109.527 108.800 -0.000 0.000 2.433 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 114 G C 1.378 176.131 174.900 -0.245 0.000 1.186 114 G CA 0.795 45.945 45.100 0.085 0.000 0.779 114 G HN 0.337 nan 8.290 nan 0.000 0.543 115 L N 0.345 121.097 121.223 -0.785 0.000 2.291 115 L HA 0.245 4.585 4.340 0.000 0.000 0.214 115 L C 2.477 179.011 176.870 -0.561 0.000 1.120 115 L CA 1.009 55.068 54.840 -1.302 0.000 0.799 115 L CB -0.411 40.814 42.059 -1.390 0.000 0.925 115 L HN 0.250 nan 8.230 nan 0.000 0.446 116 L N -0.203 120.823 121.223 -0.328 0.000 2.217 116 L HA -0.205 4.135 4.340 0.000 0.000 0.211 116 L C 2.046 178.825 176.870 -0.152 0.000 1.107 116 L CA 1.377 56.095 54.840 -0.203 0.000 0.783 116 L CB -0.001 41.972 42.059 -0.142 0.000 0.919 116 L HN 0.310 nan 8.230 nan 0.000 0.442 117 D N -0.577 119.744 120.400 -0.132 0.000 2.084 117 D HA -0.185 4.455 4.640 0.000 0.000 0.196 117 D C 2.116 178.389 176.300 -0.045 0.000 0.985 117 D CA 1.922 55.883 54.000 -0.063 0.000 0.826 117 D CB 0.094 40.881 40.800 -0.021 0.000 0.978 117 D HN 0.192 nan 8.370 nan 0.000 0.456 118 V N -0.603 119.284 119.914 -0.046 0.000 2.407 118 V HA -0.182 3.938 4.120 0.000 0.000 0.248 118 V C 2.458 178.549 176.094 -0.006 0.000 1.055 118 V CA 2.169 64.482 62.300 0.021 0.000 1.049 118 V CB -1.951 29.944 31.823 0.120 0.000 0.662 118 V HN 0.405 nan 8.190 nan 0.000 0.455 119 T N -2.263 112.243 114.554 -0.081 0.000 2.821 119 T HA -0.186 4.164 4.350 0.000 0.000 0.267 119 T C 1.910 176.574 174.700 -0.059 0.000 1.046 119 T CA 1.702 63.759 62.100 -0.072 0.000 1.139 119 T CB -1.176 67.615 68.868 -0.127 0.000 0.871 119 T HN 0.545 nan 8.240 nan 0.000 0.454 120 C N 1.586 120.844 119.300 -0.071 0.000 2.440 120 C HA 0.132 4.592 4.460 0.000 0.000 0.278 120 C C 2.860 177.835 174.990 -0.026 0.000 1.295 120 C CA 0.351 59.331 59.018 -0.064 0.000 1.738 120 C CB -0.809 26.890 27.740 -0.068 0.000 1.987 120 C HN 0.593 nan 8.230 nan 0.000 0.492 121 K N 0.339 120.736 120.400 -0.005 0.000 2.217 121 K HA -0.081 4.239 4.320 0.000 0.000 0.202 121 K C 1.950 178.572 176.600 0.038 0.000 1.051 121 K CA 1.332 57.632 56.287 0.021 0.000 0.952 121 K CB -0.286 32.234 32.500 0.033 0.000 0.736 121 K HN 0.457 nan 8.250 nan 0.000 0.453 122 T N 0.880 115.457 114.554 0.038 0.000 2.777 122 T HA -0.080 4.270 4.350 0.000 0.000 0.266 122 T C 1.950 176.696 174.700 0.077 0.000 1.040 122 T CA 0.972 63.106 62.100 0.056 0.000 1.141 122 T CB -0.019 68.879 68.868 0.050 0.000 0.868 122 T HN -0.056 nan 8.240 nan 0.000 0.444 123 V N 1.528 121.480 119.914 0.065 0.000 2.548 123 V HA -0.051 4.069 4.120 0.000 0.000 0.249 123 V C 2.810 178.980 176.094 0.126 0.000 1.055 123 V CA 1.384 63.751 62.300 0.112 0.000 1.065 123 V CB -1.038 30.762 31.823 -0.038 0.000 0.681 123 V HN 0.491 nan 8.190 nan 0.000 0.462 124 A N 0.422 123.279 122.820 0.062 0.000 1.930 124 A HA -0.240 4.080 4.320 0.000 0.000 0.217 124 A C 2.004 179.634 177.584 0.077 0.000 1.175 124 A CA 2.109 54.181 52.037 0.059 0.000 0.627 124 A CB -0.786 18.233 19.000 0.032 0.000 0.815 124 A HN 0.674 nan 8.150 nan 0.000 0.443 125 N N -0.916 117.828 118.700 0.073 0.000 2.459 125 N HA -0.023 4.718 4.740 0.000 0.000 0.181 125 N C 1.677 177.228 175.510 0.069 0.000 1.046 125 N CA 1.021 54.109 53.050 0.063 0.000 0.904 125 N CB -0.172 38.348 38.487 0.055 0.000 0.964 125 N HN 0.502 nan 8.380 nan 0.000 0.444 126 M N 0.020 119.687 119.600 0.111 0.000 2.287 126 M HA 0.013 4.493 4.480 0.000 0.000 0.266 126 M C 1.780 178.131 176.300 0.086 0.000 1.079 126 M CA 0.985 56.343 55.300 0.095 0.000 1.146 126 M CB 0.021 32.727 32.600 0.176 0.000 1.374 126 M HN 0.128 nan 8.290 nan 0.000 0.435 127 I N 0.078 120.748 120.570 0.167 0.000 2.252 127 I HA -0.178 3.993 4.170 0.000 0.000 0.245 127 I C 0.686 176.845 176.117 0.070 0.000 1.102 127 I CA 0.774 62.165 61.300 0.151 0.000 1.385 127 I CB -0.289 37.817 38.000 0.177 0.000 1.064 127 I HN 0.183 nan 8.210 nan 0.000 0.414 128 K N 1.350 121.784 120.400 0.056 0.000 2.524 128 K HA 0.113 4.433 4.320 0.000 0.000 0.279 128 K C 1.028 177.637 176.600 0.015 0.000 0.993 128 K CA 0.777 57.082 56.287 0.030 0.000 1.030 128 K CB 0.278 32.794 32.500 0.027 0.000 0.891 128 K HN 0.447 nan 8.250 nan 0.000 0.488 129 G N 2.825 111.628 108.800 0.005 0.000 2.812 129 G HA2 -0.315 3.646 3.960 0.000 0.000 0.219 129 G HA3 -0.315 3.646 3.960 0.000 0.000 0.219 129 G C -0.214 174.680 174.900 -0.009 0.000 1.275 129 G CA -0.179 44.918 45.100 -0.004 0.000 0.769 129 G HN 0.550 nan 8.290 nan 0.000 0.527 130 K N 2.429 122.824 120.400 -0.009 0.000 2.414 130 K HA 0.445 4.765 4.320 0.000 0.000 0.272 130 K C 1.049 177.646 176.600 -0.005 0.000 0.993 130 K CA 0.620 56.897 56.287 -0.017 0.000 0.964 130 K CB 0.593 33.074 32.500 -0.033 0.000 0.925 130 K HN 0.609 nan 8.250 nan 0.000 0.487 131 T N -0.752 113.797 114.554 -0.009 0.000 2.847 131 T HA 0.163 4.513 4.350 0.000 0.000 0.279 131 T C -1.907 172.800 174.700 0.011 0.000 0.984 131 T CA -1.909 60.189 62.100 -0.004 0.000 0.988 131 T CB 1.072 69.934 68.868 -0.010 0.000 1.040 131 T HN 0.221 nan 8.240 nan 0.000 0.528 132 P HA -0.127 nan 4.420 nan 0.000 0.216 132 P C 1.459 178.786 177.300 0.045 0.000 1.150 132 P CA 1.117 64.243 63.100 0.044 0.000 0.843 132 P CB 0.105 31.829 31.700 0.040 0.000 0.787 133 E N 0.457 120.671 120.200 0.024 0.000 2.028 133 E HA -0.199 4.151 4.350 0.000 0.000 0.191 133 E C 1.818 178.420 176.600 0.004 0.000 0.988 133 E CA 1.527 57.938 56.400 0.018 0.000 0.799 133 E CB -0.815 28.890 29.700 0.007 0.000 0.755 133 E HN 0.251 nan 8.360 nan 0.000 0.447 134 E N -0.066 120.127 120.200 -0.011 0.000 2.209 134 E HA -0.168 4.182 4.350 0.000 0.000 0.196 134 E C 2.152 178.715 176.600 -0.061 0.000 0.993 134 E CA 1.143 57.521 56.400 -0.038 0.000 0.819 134 E CB -0.176 29.499 29.700 -0.041 0.000 0.745 134 E HN 0.419 nan 8.360 nan 0.000 0.477 135 I N 0.633 121.191 120.570 -0.019 0.000 2.406 135 I HA -0.187 3.983 4.170 0.000 0.000 0.249 135 I C 2.392 178.537 176.117 0.046 0.000 1.122 135 I CA 0.752 62.054 61.300 0.003 0.000 1.431 135 I CB -0.173 37.895 38.000 0.114 0.000 1.087 135 I HN 0.019 nan 8.210 nan 0.000 0.424 136 R N 1.200 121.735 120.500 0.059 0.000 2.096 136 R HA -0.133 4.207 4.340 0.000 0.000 0.235 136 R C 2.217 178.536 176.300 0.031 0.000 1.127 136 R CA 1.134 57.277 56.100 0.071 0.000 0.968 136 R CB -0.294 30.042 30.300 0.060 0.000 0.861 136 R HN 0.391 nan 8.270 nan 0.000 0.440 137 K N 0.361 120.755 120.400 -0.012 0.000 1.969 137 K HA -0.165 4.155 4.320 0.000 0.000 0.216 137 K C 2.417 178.976 176.600 -0.069 0.000 1.048 137 K CA 2.241 58.506 56.287 -0.036 0.000 0.948 137 K CB -0.809 31.660 32.500 -0.051 0.000 0.726 137 K HN 0.303 nan 8.250 nan 0.000 0.442 138 T N 0.579 115.039 114.554 -0.158 0.000 2.505 138 T HA -0.242 4.108 4.350 0.000 0.000 0.259 138 T C 1.814 176.393 174.700 -0.203 0.000 1.158 138 T CA 1.736 63.665 62.100 -0.285 0.000 1.190 138 T CB -1.091 67.424 68.868 -0.589 0.000 0.864 138 T HN 0.237 nan 8.240 nan 0.000 0.413 139 F N 2.321 122.279 119.950 0.013 0.000 2.771 139 F HA 0.237 4.764 4.527 0.000 0.000 0.299 139 F C 1.052 176.856 175.800 0.007 0.000 1.177 139 F CA 0.052 58.064 58.000 0.021 0.000 1.450 139 F CB -1.017 38.007 39.000 0.040 0.000 1.114 139 F HN 0.256 nan 8.300 nan 0.000 0.587 140 N N 1.930 120.704 118.700 0.123 0.000 2.527 140 N HA -0.196 4.544 4.740 0.000 0.000 0.293 140 N C -1.414 174.146 175.510 0.083 0.000 1.283 140 N CA 0.233 53.324 53.050 0.068 0.000 0.702 140 N CB -0.666 37.841 38.487 0.033 0.000 0.937 140 N HN 0.055 nan 8.380 nan 0.000 0.536 141 I N 1.638 122.258 120.570 0.083 0.000 2.498 141 I HA 0.249 4.419 4.170 0.000 0.000 0.290 141 I C 0.751 176.894 176.117 0.043 0.000 1.032 141 I CA -0.724 60.618 61.300 0.070 0.000 1.073 141 I CB 1.552 39.611 38.000 0.097 0.000 1.251 141 I HN 0.409 nan 8.210 nan 0.000 0.426 142 K N 4.831 125.244 120.400 0.022 0.000 2.350 142 K HA 0.055 4.376 4.320 0.000 0.000 0.279 142 K C 0.286 176.891 176.600 0.009 0.000 1.027 142 K CA -0.204 56.089 56.287 0.010 0.000 0.969 142 K CB 0.617 33.114 32.500 -0.005 0.000 0.954 142 K HN 0.528 nan 8.250 nan 0.000 0.474 143 N N 4.349 123.063 118.700 0.022 0.000 2.415 143 N HA -0.016 4.724 4.740 0.000 0.000 0.250 143 N C -0.479 175.033 175.510 0.004 0.000 1.127 143 N CA -0.050 53.026 53.050 0.043 0.000 0.945 143 N CB 0.704 39.238 38.487 0.078 0.000 1.196 143 N HN 0.570 nan 8.380 nan 0.000 0.499 144 D N 2.702 123.046 120.400 -0.094 0.000 2.347 144 D HA -0.037 4.603 4.640 0.000 0.000 0.215 144 D C 0.445 176.650 176.300 -0.159 0.000 0.976 144 D CA 0.511 54.411 54.000 -0.166 0.000 0.884 144 D CB 0.238 40.872 40.800 -0.276 0.000 0.915 144 D HN 0.443 nan 8.370 nan 0.000 0.526 145 F N 0.984 120.941 119.950 0.012 0.000 2.426 145 F HA 0.126 4.653 4.527 0.000 0.000 0.309 145 F C 1.430 177.236 175.800 0.009 0.000 1.246 145 F CA -0.058 57.949 58.000 0.011 0.000 1.229 145 F CB 0.582 39.589 39.000 0.012 0.000 1.255 145 F HN -0.397 nan 8.300 nan 0.000 0.558 146 T N 0.139 114.866 114.554 0.289 0.000 2.855 146 T HA 0.143 4.494 4.350 0.000 0.000 0.281 146 T C 0.731 175.485 174.700 0.090 0.000 1.007 146 T CA -0.610 61.573 62.100 0.139 0.000 1.009 146 T CB 1.535 70.466 68.868 0.104 0.000 0.983 146 T HN 0.540 nan 8.240 nan 0.000 0.455 147 E N 1.151 121.383 120.200 0.053 0.000 2.273 147 E HA -0.220 4.131 4.350 0.000 0.000 0.198 147 E C 1.700 178.297 176.600 -0.004 0.000 1.002 147 E CA 1.041 57.452 56.400 0.018 0.000 0.828 147 E CB 0.220 29.929 29.700 0.015 0.000 0.747 147 E HN 0.686 nan 8.360 nan 0.000 0.491 148 E N 0.512 120.718 120.200 0.010 0.000 2.230 148 E HA -0.125 4.225 4.350 0.000 0.000 0.192 148 E C 1.555 178.147 176.600 -0.013 0.000 0.987 148 E CA 0.374 56.774 56.400 0.000 0.000 0.841 148 E CB 0.280 29.988 29.700 0.014 0.000 0.783 148 E HN 0.268 nan 8.360 nan 0.000 0.481 149 E N 0.567 120.767 120.200 -0.000 0.000 2.076 149 E HA -0.134 4.216 4.350 0.000 0.000 0.190 149 E C 1.784 178.259 176.600 -0.210 0.000 0.979 149 E CA 0.783 57.169 56.400 -0.023 0.000 0.807 149 E CB 0.058 29.845 29.700 0.145 0.000 0.761 149 E HN 0.278 nan 8.360 nan 0.000 0.454 150 E N 0.633 120.667 120.200 -0.276 0.000 2.333 150 E HA -0.142 4.208 4.350 0.000 0.000 0.198 150 E C 1.904 178.381 176.600 -0.205 0.000 1.007 150 E CA 0.603 56.775 56.400 -0.380 0.000 0.845 150 E CB -0.010 29.534 29.700 -0.261 0.000 0.766 150 E HN 0.203 nan 8.360 nan 0.000 0.507 151 A N 1.073 123.819 122.820 -0.122 0.000 1.897 151 A HA -0.208 4.112 4.320 0.000 0.000 0.215 151 A C 2.096 179.640 177.584 -0.066 0.000 1.181 151 A CA 1.200 53.192 52.037 -0.074 0.000 0.620 151 A CB -0.258 18.718 19.000 -0.042 0.000 0.821 151 A HN 0.172 nan 8.150 nan 0.000 0.443 152 Q N -0.227 119.532 119.800 -0.068 0.000 2.062 152 Q HA -0.087 4.253 4.340 0.000 0.000 0.196 152 Q C 1.955 177.925 176.000 -0.051 0.000 0.967 152 Q CA 1.631 57.410 55.803 -0.040 0.000 0.832 152 Q CB -0.166 28.561 28.738 -0.018 0.000 0.899 152 Q HN 0.362 nan 8.270 nan 0.000 0.442 153 V N 1.474 121.320 119.914 -0.113 0.000 2.317 153 V HA -0.344 3.776 4.120 0.000 0.000 0.251 153 V C 2.512 178.558 176.094 -0.080 0.000 1.065 153 V CA 2.413 64.643 62.300 -0.117 0.000 1.049 153 V CB -0.812 30.843 31.823 -0.280 0.000 0.651 153 V HN 0.418 nan 8.190 nan 0.000 0.450 154 R N 0.207 120.646 120.500 -0.102 0.000 2.081 154 R HA -0.202 4.138 4.340 0.000 0.000 0.235 154 R C 2.449 178.728 176.300 -0.035 0.000 1.131 154 R CA 2.002 58.057 56.100 -0.074 0.000 0.960 154 R CB -0.251 30.002 30.300 -0.079 0.000 0.856 154 R HN 0.507 nan 8.270 nan 0.000 0.436 155 K N 0.661 121.051 120.400 -0.017 0.000 2.057 155 K HA -0.140 4.180 4.320 0.000 0.000 0.206 155 K C 1.474 178.114 176.600 0.067 0.000 1.050 155 K CA 1.722 58.020 56.287 0.017 0.000 0.935 155 K CB 0.068 32.577 32.500 0.014 0.000 0.715 155 K HN 0.293 nan 8.250 nan 0.000 0.439 156 E N 0.098 120.342 120.200 0.073 0.000 2.472 156 E HA -0.092 4.259 4.350 0.000 0.000 0.200 156 E C 0.435 177.192 176.600 0.261 0.000 1.046 156 E CA 0.423 56.912 56.400 0.148 0.000 0.871 156 E CB 0.129 29.892 29.700 0.106 0.000 0.806 156 E HN 0.302 nan 8.360 nan 0.000 0.533 157 N N 0.029 118.794 118.700 0.108 0.000 2.197 157 N HA 0.055 4.795 4.740 0.000 0.000 0.228 157 N C 0.770 176.119 175.510 -0.267 0.000 1.212 157 N CA 0.061 53.066 53.050 -0.074 0.000 0.883 157 N CB 0.685 39.113 38.487 -0.098 0.000 1.107 157 N HN 0.195 nan 8.380 nan 0.000 0.519 158 Q N 0.226 119.981 119.800 -0.075 0.000 2.046 158 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 158 Q C 1.782 177.698 176.000 -0.140 0.000 0.975 158 Q CA 1.205 56.958 55.803 -0.083 0.000 0.836 158 Q CB -0.252 28.498 28.738 0.021 0.000 0.896 158 Q HN 0.572 nan 8.270 nan 0.000 0.428 159 W N 0.918 122.214 121.300 -0.006 0.000 2.303 159 W HA -0.207 4.453 4.660 0.000 0.000 0.287 159 W C 1.112 177.630 176.519 -0.002 0.000 1.213 159 W CA 0.135 57.478 57.345 -0.003 0.000 1.203 159 W CB -1.287 28.172 29.460 -0.003 0.000 1.136 159 W HN 0.164 nan 8.180 nan 0.000 0.547 160 C N 0.000 118.632 119.300 -1.114 0.000 2.653 160 C HA 0.000 4.460 4.460 0.000 0.000 0.325 160 C CA 0.000 58.400 59.018 -1.030 0.000 1.963 160 C CB 0.000 26.945 27.740 -1.326 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568