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 3ko9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.425 55.300 0.208 0.000 0.988 1 M CB 0.000 32.765 32.600 0.276 0.000 1.302 2 R N 0.424 121.036 120.500 0.186 0.000 2.664 2 R HA 0.960 5.253 4.340 -0.080 0.000 0.286 2 R C -1.312 174.982 176.300 -0.011 0.000 0.967 2 R CA -0.877 55.183 56.100 -0.066 0.000 0.933 2 R CB 2.305 32.468 30.300 -0.227 0.000 1.146 2 R HN 1.104 nan 8.270 nan 0.000 0.468 3 V N 3.262 123.094 119.914 -0.137 0.000 2.777 3 V HA 0.374 4.447 4.120 -0.080 0.000 0.306 3 V C -1.328 174.784 176.094 0.030 0.000 1.112 3 V CA -0.654 61.653 62.300 0.012 0.000 0.917 3 V CB 2.317 34.175 31.823 0.059 0.000 1.018 3 V HN 0.452 nan 8.190 nan 0.000 0.426 4 V N 8.020 128.051 119.914 0.195 0.000 2.370 4 V HA 0.537 4.609 4.120 -0.080 0.000 0.283 4 V C -0.049 176.193 176.094 0.247 0.000 1.023 4 V CA -0.347 62.108 62.300 0.259 0.000 0.857 4 V CB 1.480 33.477 31.823 0.289 0.000 0.985 4 V HN 0.692 nan 8.190 nan 0.000 0.443 5 I N 5.108 125.776 120.570 0.163 0.000 2.339 5 I HA 0.444 4.567 4.170 -0.080 0.000 0.290 5 I C -0.025 176.151 176.117 0.099 0.000 0.994 5 I CA -0.111 61.254 61.300 0.107 0.000 1.191 5 I CB 1.473 39.514 38.000 0.068 0.000 1.343 5 I HN 0.611 nan 8.210 nan 0.000 0.458 6 Q N 5.450 125.302 119.800 0.088 0.000 2.365 6 Q HA 0.517 4.809 4.340 -0.080 0.000 0.269 6 Q C -0.709 175.297 176.000 0.009 0.000 1.061 6 Q CA -0.960 54.884 55.803 0.067 0.000 0.816 6 Q CB 3.059 31.878 28.738 0.136 0.000 1.325 6 Q HN 0.453 nan 8.270 nan 0.000 0.446 7 R N 1.643 122.120 120.500 -0.039 0.000 2.265 7 R HA 0.471 4.763 4.340 -0.080 0.000 0.319 7 R C -0.837 175.454 176.300 -0.015 0.000 1.006 7 R CA -0.343 55.702 56.100 -0.091 0.000 0.880 7 R CB 0.784 30.906 30.300 -0.297 0.000 1.077 7 R HN 0.509 nan 8.270 nan 0.000 0.454 8 V N 1.572 121.511 119.914 0.042 0.000 2.769 8 V HA 0.422 4.494 4.120 -0.080 0.000 0.312 8 V C 0.534 176.636 176.094 0.014 0.000 1.061 8 V CA -0.894 61.421 62.300 0.025 0.000 0.931 8 V CB 2.218 34.046 31.823 0.009 0.000 1.010 8 V HN 0.729 nan 8.190 nan 0.000 0.433 9 K N 2.069 122.467 120.400 -0.004 0.000 2.296 9 K HA 0.357 4.630 4.320 -0.080 0.000 0.200 9 K C 0.726 177.294 176.600 -0.054 0.000 1.048 9 K CA 1.164 57.431 56.287 -0.033 0.000 0.966 9 K CB 0.330 32.821 32.500 -0.014 0.000 0.754 9 K HN 1.205 nan 8.250 nan 0.000 0.466 10 G N -0.696 108.083 108.800 -0.035 0.000 2.328 10 G HA2 0.503 4.416 3.960 -0.080 0.000 0.295 10 G HA3 0.503 4.416 3.960 -0.080 0.000 0.295 10 G C -1.933 172.954 174.900 -0.021 0.000 1.413 10 G CA -0.260 44.819 45.100 -0.036 0.000 0.817 10 G HN 0.151 nan 8.290 nan 0.000 0.546 11 A N -0.402 122.404 122.820 -0.023 0.000 2.517 11 A HA 0.795 5.068 4.320 -0.080 0.000 0.297 11 A C -1.252 176.321 177.584 -0.017 0.000 1.050 11 A CA -0.485 51.542 52.037 -0.018 0.000 0.694 11 A CB 1.196 20.177 19.000 -0.031 0.000 1.277 11 A HN 1.051 nan 8.150 nan 0.000 0.400 12 I N 2.303 122.867 120.570 -0.009 0.000 2.418 12 I HA 0.465 4.587 4.170 -0.080 0.000 0.287 12 I C -0.629 175.484 176.117 -0.007 0.000 1.008 12 I CA -0.416 60.880 61.300 -0.008 0.000 1.104 12 I CB 1.810 39.809 38.000 -0.002 0.000 1.264 12 I HN 0.648 nan 8.210 nan 0.000 0.438 13 L N 6.350 127.567 121.223 -0.011 0.000 2.313 13 L HA 0.675 4.967 4.340 -0.080 0.000 0.283 13 L C -0.778 176.089 176.870 -0.005 0.000 1.013 13 L CA 0.179 55.011 54.840 -0.014 0.000 0.816 13 L CB 1.235 43.280 42.059 -0.023 0.000 1.236 13 L HN 0.637 nan 8.230 nan 0.000 0.419 14 S N 3.871 119.568 115.700 -0.004 0.000 2.548 14 S HA 0.764 5.187 4.470 -0.080 0.000 0.286 14 S C -0.695 173.918 174.600 0.022 0.000 1.098 14 S CA -0.686 57.523 58.200 0.014 0.000 0.930 14 S CB 2.056 65.271 63.200 0.025 0.000 1.070 14 S HN 0.594 nan 8.310 nan 0.000 0.480 15 V N -0.273 119.668 119.914 0.045 0.000 3.113 15 V HA 0.685 4.758 4.120 -0.080 0.000 0.316 15 V C 0.170 176.326 176.094 0.104 0.000 1.125 15 V CA -1.387 60.961 62.300 0.079 0.000 1.026 15 V CB 1.159 33.019 31.823 0.062 0.000 1.080 15 V HN 0.832 nan 8.190 nan 0.000 0.444 28 E N 3.757 123.978 120.200 0.036 0.000 2.218 28 E HA 0.584 4.887 4.350 -0.080 0.000 0.263 28 E C -0.638 175.976 176.600 0.024 0.000 0.879 28 E CA -0.799 55.617 56.400 0.026 0.000 0.762 28 E CB 2.299 32.013 29.700 0.023 0.000 1.166 28 E HN 0.387 nan 8.360 nan 0.000 0.415 29 I N 4.170 124.751 120.570 0.018 0.000 2.821 29 I HA -0.111 4.011 4.170 -0.080 0.000 0.294 29 I C 0.985 177.109 176.117 0.012 0.000 1.210 29 I CA 0.650 61.958 61.300 0.013 0.000 1.430 29 I CB 0.122 38.127 38.000 0.009 0.000 1.356 29 I HN 0.757 nan 8.210 nan 0.000 0.563 30 I N 1.228 121.805 120.570 0.011 0.000 4.327 30 I HA 0.337 4.460 4.170 -0.080 0.000 0.331 30 I C 0.141 176.263 176.117 0.008 0.000 1.348 30 I CA 0.028 61.335 61.300 0.013 0.000 1.152 30 I CB 0.476 38.487 38.000 0.020 0.000 1.151 30 I HN 0.404 nan 8.210 nan 0.000 0.410 31 S N 0.520 116.221 115.700 0.002 0.000 2.550 31 S HA 0.631 5.054 4.470 -0.080 0.000 0.270 31 S C -1.098 173.495 174.600 -0.011 0.000 1.145 31 S CA -0.651 57.546 58.200 -0.005 0.000 0.852 31 S CB 2.527 65.723 63.200 -0.007 0.000 1.119 31 S HN 0.398 nan 8.310 nan 0.000 0.465 32 E N 0.824 121.014 120.200 -0.017 0.000 2.363 32 E HA 0.653 4.955 4.350 -0.080 0.000 0.281 32 E C -1.862 174.723 176.600 -0.025 0.000 0.953 32 E CA -0.806 55.583 56.400 -0.019 0.000 0.778 32 E CB 1.435 31.127 29.700 -0.014 0.000 1.220 32 E HN 0.734 nan 8.360 nan 0.000 0.431 33 I N 0.362 120.915 120.570 -0.029 0.000 2.894 33 I HA 0.576 4.698 4.170 -0.080 0.000 0.302 33 I C -0.198 175.895 176.117 -0.040 0.000 1.188 33 I CA -0.912 60.369 61.300 -0.033 0.000 1.014 33 I CB 1.951 39.929 38.000 -0.035 0.000 1.242 33 I HN 0.320 nan 8.210 nan 0.000 0.430 34 K N 2.406 122.776 120.400 -0.050 0.000 3.290 34 K HA 0.325 4.598 4.320 -0.080 0.000 0.271 34 K C -0.033 176.482 176.600 -0.141 0.000 1.071 34 K CA -0.501 55.740 56.287 -0.076 0.000 1.609 34 K CB -0.369 32.092 32.500 -0.065 0.000 2.191 34 K HN 0.646 nan 8.250 nan 0.000 0.698 35 N N 0.838 119.372 118.700 -0.277 0.000 2.395 35 N HA 0.125 4.817 4.740 -0.080 0.000 0.246 35 N C 0.660 175.830 175.510 -0.566 0.000 1.246 35 N CA 1.135 53.853 53.050 -0.554 0.000 0.879 35 N CB 0.725 38.519 38.487 -1.156 0.000 1.098 35 N HN 0.673 nan 8.380 nan 0.000 0.444 36 G N 0.368 109.031 108.800 -0.228 0.000 2.295 36 G HA2 0.044 3.956 3.960 -0.080 0.000 0.155 36 G HA3 0.044 3.956 3.960 -0.080 0.000 0.155 36 G C -1.760 173.340 174.900 0.333 0.000 1.307 36 G CA -0.781 44.431 45.100 0.187 0.000 1.140 36 G HN 0.410 nan 8.290 nan 0.000 0.470 37 L N 0.601 121.949 121.223 0.207 0.000 2.409 37 L HA 0.691 4.983 4.340 -0.080 0.000 0.272 37 L C -0.515 176.352 176.870 -0.005 0.000 0.980 37 L CA -0.734 54.175 54.840 0.115 0.000 0.826 37 L CB 2.171 44.319 42.059 0.149 0.000 1.268 37 L HN 0.684 nan 8.230 nan 0.000 0.407 38 I N 2.346 122.880 120.570 -0.059 0.000 2.365 38 I HA 0.389 4.511 4.170 -0.080 0.000 0.291 38 I C -0.717 175.257 176.117 -0.238 0.000 1.004 38 I CA 0.216 61.392 61.300 -0.206 0.000 1.311 38 I CB 0.757 38.597 38.000 -0.267 0.000 1.401 38 I HN 0.647 nan 8.210 nan 0.000 0.491 39 C N 7.611 126.719 119.300 -0.320 0.000 2.356 39 C HA 0.441 4.853 4.460 -0.080 0.000 0.324 39 C C -0.489 174.348 174.990 -0.254 0.000 1.167 39 C CA -0.815 58.097 59.018 -0.178 0.000 1.420 39 C CB -0.658 27.052 27.740 -0.051 0.000 2.036 39 C HN 0.555 nan 8.230 nan 0.000 0.435 40 F N 3.892 123.877 119.950 0.058 0.000 2.444 40 F HA 0.356 4.889 4.527 0.010 0.000 0.360 40 F C 0.506 176.365 175.800 0.099 0.000 1.106 40 F CA -0.340 57.695 58.000 0.059 0.000 1.170 40 F CB 0.504 39.515 39.000 0.018 0.000 1.113 40 F HN 0.370 nan 8.300 nan 0.000 0.521 41 L N 4.825 126.217 121.223 0.282 0.000 2.324 41 L HA 0.578 4.870 4.340 -0.080 0.000 0.274 41 L C -0.134 176.937 176.870 0.334 0.000 1.012 41 L CA -0.080 54.939 54.840 0.299 0.000 0.859 41 L CB 0.575 42.845 42.059 0.351 0.000 1.224 41 L HN 0.675 nan 8.230 nan 0.000 0.429 42 G N 5.566 114.550 108.800 0.307 0.000 2.338 42 G HA2 0.538 4.451 3.960 -0.080 0.000 0.298 42 G HA3 0.538 4.451 3.960 -0.080 0.000 0.298 42 G C -0.516 174.768 174.900 0.640 0.000 1.140 42 G CA -0.460 44.898 45.100 0.430 0.000 0.860 42 G HN 0.638 nan 8.290 nan 0.000 0.470 43 I N 3.071 123.993 120.570 0.588 0.000 2.330 43 I HA 0.141 4.263 4.170 -0.080 0.000 0.286 43 I C 0.636 176.763 176.117 0.018 0.000 1.025 43 I CA -0.822 60.706 61.300 0.380 0.000 1.197 43 I CB 0.776 38.978 38.000 0.337 0.000 1.358 43 I HN 0.504 nan 8.210 nan 0.000 0.467 44 H N 6.321 125.184 119.070 -0.345 0.000 2.972 44 H HA -0.019 4.487 4.556 -0.083 0.000 0.343 44 H C 1.086 176.181 175.328 -0.387 0.000 1.054 44 H CA 0.991 56.557 56.048 -0.804 0.000 1.412 44 H CB 1.063 30.523 29.762 -0.503 0.000 1.385 44 H HN 0.752 nan 8.280 nan 0.000 0.600 45 K N 4.131 124.137 120.400 -0.658 0.000 2.362 45 K HA -0.096 4.176 4.320 -0.080 0.000 0.200 45 K C 1.140 177.691 176.600 -0.082 0.000 1.046 45 K CA 1.494 57.598 56.287 -0.304 0.000 0.952 45 K CB -0.083 32.239 32.500 -0.297 0.000 0.753 45 K HN 0.681 nan 8.250 nan 0.000 0.466 46 N N 1.164 119.993 118.700 0.216 0.000 2.251 46 N HA 0.036 4.729 4.740 -0.080 0.000 0.217 46 N C -0.913 174.676 175.510 0.131 0.000 1.124 46 N CA -0.220 52.944 53.050 0.191 0.000 0.843 46 N CB 0.439 39.073 38.487 0.245 0.000 1.024 46 N HN 0.416 nan 8.380 nan 0.000 0.501 47 D N 1.386 121.824 120.400 0.065 0.000 2.414 47 D HA 0.035 4.627 4.640 -0.080 0.000 0.242 47 D C 0.874 177.176 176.300 0.002 0.000 1.129 47 D CA 0.620 54.637 54.000 0.028 0.000 0.885 47 D CB 1.210 41.955 40.800 -0.092 0.000 1.198 47 D HN 0.194 nan 8.370 nan 0.000 0.437 48 T N -1.301 113.365 114.554 0.187 0.000 2.952 48 T HA 0.129 4.431 4.350 -0.080 0.000 0.286 48 T C 1.148 176.174 174.700 0.543 0.000 1.024 48 T CA -0.996 61.285 62.100 0.303 0.000 1.029 48 T CB 1.168 70.152 68.868 0.193 0.000 1.094 48 T HN 0.570 nan 8.240 nan 0.000 0.515 49 W N 1.000 122.505 121.300 0.343 0.000 2.480 49 W HA -0.118 4.495 4.660 -0.077 0.000 0.257 49 W C 0.782 177.378 176.519 0.129 0.000 1.235 49 W CA 0.928 58.394 57.345 0.203 0.000 1.218 49 W CB 0.121 29.633 29.460 0.086 0.000 1.131 49 W HN 0.762 nan 8.180 nan 0.000 0.606 50 E N 0.017 120.265 120.200 0.079 0.000 2.170 50 E HA -0.130 4.173 4.350 -0.080 0.000 0.191 50 E C 1.601 178.188 176.600 -0.021 0.000 0.981 50 E CA 0.823 57.201 56.400 -0.037 0.000 0.830 50 E CB -0.538 29.183 29.700 0.036 0.000 0.775 50 E HN 0.388 nan 8.360 nan 0.000 0.470 51 D N 1.211 121.662 120.400 0.086 0.000 2.117 51 D HA -0.120 4.472 4.640 -0.080 0.000 0.197 51 D C 1.864 178.216 176.300 0.086 0.000 0.987 51 D CA 1.333 55.413 54.000 0.133 0.000 0.829 51 D CB 0.089 41.030 40.800 0.235 0.000 0.961 51 D HN 0.096 nan 8.370 nan 0.000 0.460 52 A N 1.300 124.117 122.820 -0.006 0.000 1.851 52 A HA -0.182 4.091 4.320 -0.080 0.000 0.216 52 A C 2.163 179.488 177.584 -0.431 0.000 1.195 52 A CA 1.101 52.978 52.037 -0.267 0.000 0.622 52 A CB -0.795 17.787 19.000 -0.696 0.000 0.831 52 A HN 0.130 nan 8.150 nan 0.000 0.444 53 L N -1.747 119.106 121.223 -0.617 0.000 2.081 53 L HA -0.187 4.105 4.340 -0.080 0.000 0.212 53 L C 2.347 179.063 176.870 -0.257 0.000 1.080 53 L CA 1.892 56.428 54.840 -0.507 0.000 0.754 53 L CB -1.541 40.230 42.059 -0.480 0.000 0.893 53 L HN 0.614 nan 8.230 nan 0.000 0.433 54 Y N -0.543 119.619 120.300 -0.230 0.000 2.181 54 Y HA -0.229 4.270 4.550 -0.085 0.000 0.288 54 Y C 2.470 178.293 175.900 -0.128 0.000 1.146 54 Y CA 1.341 59.358 58.100 -0.139 0.000 1.164 54 Y CB 0.133 38.545 38.460 -0.081 0.000 0.982 54 Y HN 0.044 nan 8.280 nan 0.000 0.515 55 I N -0.036 120.533 120.570 -0.002 0.000 2.202 55 I HA -0.288 3.835 4.170 -0.080 0.000 0.242 55 I C 2.318 178.349 176.117 -0.143 0.000 1.091 55 I CA 1.509 62.798 61.300 -0.019 0.000 1.368 55 I CB -1.167 36.870 38.000 0.062 0.000 1.058 55 I HN 0.286 nan 8.210 nan 0.000 0.410 56 I N 0.659 121.015 120.570 -0.356 0.000 2.127 56 I HA -0.333 3.790 4.170 -0.080 0.000 0.241 56 I C 2.857 178.785 176.117 -0.314 0.000 1.075 56 I CA 1.488 62.427 61.300 -0.601 0.000 1.334 56 I CB -0.552 36.895 38.000 -0.922 0.000 1.040 56 I HN 0.201 nan 8.210 nan 0.000 0.405 57 R N 1.364 121.683 120.500 -0.301 0.000 2.094 57 R HA -0.231 4.062 4.340 -0.080 0.000 0.239 57 R C 2.295 178.467 176.300 -0.213 0.000 1.137 57 R CA 1.697 57.651 56.100 -0.243 0.000 0.943 57 R CB -0.130 30.009 30.300 -0.268 0.000 0.850 57 R HN 0.133 nan 8.270 nan 0.000 0.433 58 K N 0.301 120.533 120.400 -0.280 0.000 2.097 58 K HA -0.120 4.152 4.320 -0.080 0.000 0.206 58 K C 2.186 178.752 176.600 -0.056 0.000 1.049 58 K CA 1.430 57.590 56.287 -0.211 0.000 0.933 58 K CB -0.603 31.727 32.500 -0.283 0.000 0.717 58 K HN 0.343 nan 8.250 nan 0.000 0.442 59 C N 0.706 120.018 119.300 0.019 0.000 2.476 59 C HA 0.018 4.430 4.460 -0.080 0.000 0.278 59 C C 2.767 177.842 174.990 0.142 0.000 1.274 59 C CA 0.307 59.409 59.018 0.140 0.000 1.713 59 C CB -0.848 27.086 27.740 0.324 0.000 2.039 59 C HN 0.373 nan 8.230 nan 0.000 0.484 60 L N 0.840 122.133 121.223 0.116 0.000 2.201 60 L HA -0.098 4.195 4.340 -0.080 0.000 0.212 60 L C 1.774 178.634 176.870 -0.018 0.000 1.105 60 L CA 1.580 56.444 54.840 0.039 0.000 0.775 60 L CB -0.613 41.452 42.059 0.009 0.000 0.913 60 L HN 0.483 nan 8.230 nan 0.000 0.440 61 N N -1.118 117.572 118.700 -0.018 0.000 2.414 61 N HA 0.154 4.846 4.740 -0.080 0.000 0.177 61 N C 0.247 175.769 175.510 0.019 0.000 1.062 61 N CA -0.218 52.819 53.050 -0.023 0.000 0.890 61 N CB 0.330 38.783 38.487 -0.057 0.000 1.070 61 N HN 0.046 nan 8.380 nan 0.000 0.454 62 L N 2.227 123.467 121.223 0.028 0.000 2.640 62 L HA -0.036 4.257 4.340 -0.080 0.000 0.280 62 L C 0.168 177.116 176.870 0.129 0.000 1.229 62 L CA 0.496 55.368 54.840 0.054 0.000 0.919 62 L CB 0.286 42.368 42.059 0.039 0.000 1.168 62 L HN 0.125 nan 8.230 nan 0.000 0.496 63 R N 5.657 126.244 120.500 0.145 0.000 2.419 63 R HA 0.189 4.482 4.340 -0.080 0.000 0.305 63 R C 0.368 176.850 176.300 0.304 0.000 1.242 63 R CA -0.104 56.128 56.100 0.220 0.000 1.105 63 R CB 0.241 30.652 30.300 0.186 0.000 1.116 63 R HN 0.625 nan 8.270 nan 0.000 0.523 64 L N 0.950 122.317 121.223 0.239 0.000 2.766 64 L HA 0.299 4.591 4.340 -0.080 0.000 0.242 64 L C 0.188 176.844 176.870 -0.356 0.000 1.136 64 L CA -0.225 54.628 54.840 0.021 0.000 0.933 64 L CB 0.246 42.139 42.059 -0.276 0.000 1.241 64 L HN 0.437 nan 8.230 nan 0.000 0.522 65 W N 0.776 122.067 121.300 -0.015 0.000 2.606 65 W HA 0.326 4.945 4.660 -0.068 0.000 0.332 65 W C -0.276 176.143 176.519 -0.166 0.000 1.052 65 W CA -0.876 56.411 57.345 -0.098 0.000 1.223 65 W CB 1.377 30.845 29.460 0.012 0.000 1.383 65 W HN -0.105 nan 8.180 nan 0.000 0.524 66 N N 2.266 120.960 118.700 -0.010 0.000 2.431 66 N HA -0.068 4.624 4.740 -0.080 0.000 0.265 66 N C -0.251 175.284 175.510 0.042 0.000 1.184 66 N CA 0.307 53.321 53.050 -0.060 0.000 0.943 66 N CB 0.194 38.615 38.487 -0.110 0.000 1.080 66 N HN 0.281 nan 8.380 nan 0.000 0.477 67 N N 1.416 120.133 118.700 0.028 0.000 2.555 67 N HA 0.123 4.815 4.740 -0.080 0.000 0.244 67 N C -0.706 174.805 175.510 0.003 0.000 1.114 67 N CA -0.170 52.889 53.050 0.016 0.000 0.963 67 N CB -0.154 38.340 38.487 0.012 0.000 1.276 67 N HN 0.573 nan 8.380 nan 0.000 0.510 68 D N 2.595 122.996 120.400 0.001 0.000 7.547 68 D HA -0.067 4.525 4.640 -0.080 0.000 0.125 68 D C 1.121 177.418 176.300 -0.004 0.000 1.148 68 D CA 1.374 55.372 54.000 -0.003 0.000 0.811 68 D CB -1.751 39.047 40.800 -0.003 0.000 1.599 68 D HN 1.168 nan 8.370 nan 0.000 0.920 69 N N -1.612 117.084 118.700 -0.006 0.000 2.926 69 N HA 0.178 4.871 4.740 -0.080 0.000 0.192 69 N C 1.050 176.562 175.510 0.004 0.000 1.055 69 N CA 2.267 55.316 53.050 -0.001 0.000 1.022 69 N CB -1.931 36.557 38.487 0.002 0.000 0.974 69 N HN 2.234 nan 8.380 nan 0.000 0.569 70 K N 1.159 121.562 120.400 0.005 0.000 2.507 70 K HA 0.744 5.016 4.320 -0.080 0.000 0.253 70 K C 0.438 177.044 176.600 0.009 0.000 0.969 70 K CA 0.432 56.730 56.287 0.019 0.000 0.908 70 K CB 0.208 32.725 32.500 0.029 0.000 1.127 70 K HN 1.662 nan 8.250 nan 0.000 0.437 71 T N -1.282 113.276 114.554 0.006 0.000 2.918 71 T HA 0.360 4.662 4.350 -0.080 0.000 0.302 71 T C 0.076 174.805 174.700 0.048 0.000 1.045 71 T CA 0.180 62.229 62.100 -0.085 0.000 1.114 71 T CB -0.454 68.364 68.868 -0.082 0.000 0.965 71 T HN 1.029 nan 8.240 nan 0.000 0.540 72 W N 1.870 123.191 121.300 0.034 0.000 5.566 72 W HA -0.100 4.505 4.660 -0.091 0.000 0.432 72 W C 0.388 176.932 176.519 0.041 0.000 1.749 72 W CA 0.897 58.259 57.345 0.028 0.000 0.922 72 W CB -1.695 27.769 29.460 0.006 0.000 2.934 72 W HN 1.010 nan 8.180 nan 0.000 1.206 73 D N -0.245 120.271 120.400 0.193 0.000 2.272 73 D HA 0.030 4.623 4.640 -0.080 0.000 0.308 73 D C 0.510 176.886 176.300 0.126 0.000 1.104 73 D CA 0.760 54.842 54.000 0.136 0.000 0.939 73 D CB 0.419 41.270 40.800 0.085 0.000 1.733 73 D HN -0.168 nan 8.370 nan 0.000 0.517 74 K N 1.510 122.005 120.400 0.159 0.000 2.164 74 K HA 0.404 4.676 4.320 -0.080 0.000 0.258 74 K C -0.098 176.670 176.600 0.281 0.000 0.951 74 K CA -0.622 55.747 56.287 0.136 0.000 0.844 74 K CB 1.570 34.094 32.500 0.039 0.000 1.099 74 K HN 0.309 nan 8.250 nan 0.000 0.435 75 N N -0.756 118.044 118.700 0.167 0.000 2.530 75 N HA 0.118 4.810 4.740 -0.080 0.000 0.283 75 N C 1.025 176.575 175.510 0.067 0.000 1.238 75 N CA -0.653 52.544 53.050 0.244 0.000 0.971 75 N CB -0.061 38.493 38.487 0.113 0.000 1.195 75 N HN 0.116 nan 8.380 nan 0.000 0.583 76 V N -1.169 118.847 119.914 0.170 0.000 2.324 76 V HA -0.241 3.831 4.120 -0.080 0.000 0.250 76 V C 2.001 177.918 176.094 -0.295 0.000 1.060 76 V CA 1.661 63.942 62.300 -0.031 0.000 1.042 76 V CB -1.046 30.858 31.823 0.136 0.000 0.650 76 V HN 0.618 nan 8.190 nan 0.000 0.450 77 K N 0.067 120.209 120.400 -0.430 0.000 2.062 77 K HA -0.132 4.140 4.320 -0.080 0.000 0.205 77 K C 2.043 178.459 176.600 -0.306 0.000 1.051 77 K CA 1.526 57.443 56.287 -0.617 0.000 0.941 77 K CB -0.420 31.725 32.500 -0.591 0.000 0.719 77 K HN 0.461 nan 8.250 nan 0.000 0.440 78 D N 1.257 121.510 120.400 -0.246 0.000 2.116 78 D HA -0.165 4.427 4.640 -0.080 0.000 0.193 78 D C 1.701 177.826 176.300 -0.292 0.000 0.998 78 D CA 1.254 55.131 54.000 -0.206 0.000 0.836 78 D CB -0.104 40.607 40.800 -0.148 0.000 0.951 78 D HN 0.148 nan 8.370 nan 0.000 0.449 79 L N -0.347 120.576 121.223 -0.500 0.000 2.591 79 L HA 0.087 4.379 4.340 -0.080 0.000 0.228 79 L C 0.176 176.616 176.870 -0.716 0.000 1.133 79 L CA -0.079 54.285 54.840 -0.793 0.000 0.880 79 L CB -0.447 40.715 42.059 -1.494 0.000 1.033 79 L HN 0.007 nan 8.230 nan 0.000 0.450 80 N N -1.217 117.271 118.700 -0.354 0.000 2.758 80 N HA -0.235 4.457 4.740 -0.080 0.000 0.248 80 N C -0.451 175.103 175.510 0.073 0.000 1.076 80 N CA 0.278 53.295 53.050 -0.055 0.000 0.696 80 N CB -0.623 37.834 38.487 -0.050 0.000 0.979 80 N HN 0.172 nan 8.380 nan 0.000 0.550 81 Y N 0.509 120.793 120.300 -0.027 0.000 2.418 81 Y HA 0.500 5.004 4.550 -0.077 0.000 0.327 81 Y C 1.228 177.196 175.900 0.112 0.000 1.309 81 Y CA -0.814 57.254 58.100 -0.054 0.000 1.423 81 Y CB 0.590 38.888 38.460 -0.270 0.000 1.423 81 Y HN 0.082 nan 8.280 nan 0.000 0.532 82 E N 0.119 120.460 120.200 0.234 0.000 2.249 82 E HA 0.626 4.928 4.350 -0.080 0.000 0.263 82 E C -1.621 175.052 176.600 0.122 0.000 0.950 82 E CA -0.818 55.672 56.400 0.149 0.000 0.827 82 E CB 1.799 31.524 29.700 0.043 0.000 1.220 82 E HN 0.240 nan 8.360 nan 0.000 0.411 83 L N 1.845 123.099 121.223 0.053 0.000 2.385 83 L HA 0.391 4.683 4.340 -0.080 0.000 0.273 83 L C -1.398 175.400 176.870 -0.121 0.000 0.990 83 L CA -0.615 54.203 54.840 -0.037 0.000 0.821 83 L CB 1.512 43.513 42.059 -0.097 0.000 1.279 83 L HN 0.324 nan 8.230 nan 0.000 0.412 84 L N 5.007 126.148 121.223 -0.136 0.000 2.298 84 L HA 0.621 4.913 4.340 -0.080 0.000 0.284 84 L C -0.974 175.773 176.870 -0.205 0.000 1.013 84 L CA -0.210 54.538 54.840 -0.152 0.000 0.824 84 L CB 0.943 42.925 42.059 -0.129 0.000 1.221 84 L HN 0.307 nan 8.230 nan 0.000 0.418 85 I N 6.816 127.281 120.570 -0.175 0.000 2.312 85 I HA 0.357 4.479 4.170 -0.080 0.000 0.290 85 I C -0.165 175.988 176.117 0.061 0.000 1.008 85 I CA -0.521 60.714 61.300 -0.108 0.000 1.226 85 I CB 1.181 39.093 38.000 -0.147 0.000 1.371 85 I HN 0.246 nan 8.210 nan 0.000 0.468 86 V N 5.008 124.908 119.914 -0.023 0.000 2.459 86 V HA 0.319 4.391 4.120 -0.080 0.000 0.295 86 V C 0.489 176.674 176.094 0.151 0.000 1.029 86 V CA -0.640 61.679 62.300 0.032 0.000 0.874 86 V CB 1.995 33.760 31.823 -0.097 0.000 0.985 86 V HN 0.828 nan 8.190 nan 0.000 0.438 87 S N 4.578 120.328 115.700 0.084 0.000 2.439 87 S HA 0.283 4.705 4.470 -0.080 0.000 0.282 87 S C -0.204 174.390 174.600 -0.010 0.000 1.170 87 S CA -0.488 57.762 58.200 0.083 0.000 1.054 87 S CB 0.233 63.364 63.200 -0.116 0.000 0.956 87 S HN 0.692 nan 8.310 nan 0.000 0.490 88 Q N 4.941 124.792 119.800 0.086 0.000 2.644 88 Q HA 0.157 4.450 4.340 -0.080 0.000 0.245 88 Q C 0.468 176.459 176.000 -0.015 0.000 1.064 88 Q CA -0.375 55.398 55.803 -0.049 0.000 0.860 88 Q CB 0.592 29.341 28.738 0.019 0.000 1.145 88 Q HN 0.953 nan 8.270 nan 0.000 0.515 89 F N 0.779 120.732 119.950 0.005 0.000 2.287 89 F HA -0.186 4.305 4.527 -0.060 0.000 0.301 89 F C 1.735 177.609 175.800 0.123 0.000 1.069 89 F CA 1.632 59.679 58.000 0.078 0.000 1.372 89 F CB -1.054 37.899 39.000 -0.077 0.000 1.056 89 F HN 0.275 nan 8.300 nan 0.000 0.523 90 T N -1.219 113.090 114.554 -0.408 0.000 2.977 90 T HA -0.108 4.195 4.350 -0.080 0.000 0.271 90 T C 1.871 176.672 174.700 0.168 0.000 1.105 90 T CA 1.242 63.332 62.100 -0.016 0.000 1.116 90 T CB -1.046 67.667 68.868 -0.259 0.000 0.878 90 T HN 0.524 nan 8.240 nan 0.000 0.509 91 L N -0.744 120.495 121.223 0.027 0.000 2.349 91 L HA 0.078 4.370 4.340 -0.080 0.000 0.220 91 L C 0.978 177.671 176.870 -0.294 0.000 1.130 91 L CA 0.990 55.757 54.840 -0.121 0.000 0.791 91 L CB -0.424 41.524 42.059 -0.185 0.000 0.918 91 L HN 0.287 nan 8.230 nan 0.000 0.444 92 F N -0.615 119.497 119.950 0.270 0.000 2.750 92 F HA 0.277 4.771 4.527 -0.055 0.000 0.297 92 F C 1.365 177.319 175.800 0.256 0.000 1.138 92 F CA -0.617 57.530 58.000 0.244 0.000 1.346 92 F CB 0.025 39.153 39.000 0.213 0.000 0.965 92 F HN -0.167 nan 8.300 nan 0.000 0.514 93 G N 0.988 109.978 108.800 0.317 0.000 2.444 93 G HA2 0.076 3.988 3.960 -0.080 0.000 0.303 93 G HA3 0.076 3.988 3.960 -0.080 0.000 0.303 93 G C -0.230 174.644 174.900 -0.043 0.000 1.032 93 G CA -0.436 44.659 45.100 -0.008 0.000 1.137 93 G HN 0.227 nan 8.290 nan 0.000 0.430 94 N N 1.285 119.954 118.700 -0.051 0.000 2.475 94 N HA 0.159 4.851 4.740 -0.080 0.000 0.267 94 N C 1.210 176.675 175.510 -0.074 0.000 1.169 94 N CA 0.411 53.448 53.050 -0.022 0.000 0.947 94 N CB 1.022 39.521 38.487 0.020 0.000 1.061 94 N HN 0.315 nan 8.380 nan 0.000 0.466 95 T N -0.288 114.236 114.554 -0.051 0.000 3.200 95 T HA 0.270 4.572 4.350 -0.080 0.000 0.284 95 T C 0.839 175.517 174.700 -0.037 0.000 1.009 95 T CA -0.288 61.779 62.100 -0.055 0.000 0.907 95 T CB -0.138 68.698 68.868 -0.054 0.000 1.120 95 T HN 0.431 nan 8.240 nan 0.000 0.534 96 K N 1.152 121.537 120.400 -0.026 0.000 2.167 96 K HA 0.156 4.429 4.320 -0.080 0.000 0.203 96 K C 2.551 179.141 176.600 -0.017 0.000 1.052 96 K CA 1.163 57.440 56.287 -0.017 0.000 0.956 96 K CB -0.160 32.336 32.500 -0.006 0.000 0.735 96 K HN 0.494 nan 8.250 nan 0.000 0.451 97 K N 1.260 121.648 120.400 -0.020 0.000 2.011 97 K HA 0.120 4.392 4.320 -0.080 0.000 0.216 97 K C 1.436 178.024 176.600 -0.021 0.000 1.026 97 K CA 1.227 57.503 56.287 -0.019 0.000 0.987 97 K CB -1.352 31.136 32.500 -0.020 0.000 0.907 97 K HN 0.299 nan 8.250 nan 0.000 0.448 98 G N -0.672 108.113 108.800 -0.025 0.000 2.849 98 G HA2 0.314 4.226 3.960 -0.080 0.000 0.174 98 G HA3 0.314 4.226 3.960 -0.080 0.000 0.174 98 G C 0.236 175.120 174.900 -0.026 0.000 1.370 98 G CA 0.193 45.280 45.100 -0.022 0.000 1.040 98 G HN 0.447 nan 8.290 nan 0.000 0.582 99 N N -0.470 118.217 118.700 -0.022 0.000 2.205 99 N HA 0.081 4.774 4.740 -0.080 0.000 0.201 99 N C 0.016 175.513 175.510 -0.022 0.000 1.128 99 N CA 0.055 53.092 53.050 -0.022 0.000 0.867 99 N CB 1.117 39.596 38.487 -0.013 0.000 0.996 99 N HN 0.270 nan 8.380 nan 0.000 0.503 100 K N 2.877 123.260 120.400 -0.028 0.000 2.266 100 K HA 0.235 4.507 4.320 -0.080 0.000 0.274 100 K C -2.346 174.195 176.600 -0.098 0.000 1.090 100 K CA -1.629 54.640 56.287 -0.031 0.000 0.925 100 K CB 0.879 33.373 32.500 -0.010 0.000 1.225 100 K HN -0.072 nan 8.250 nan 0.000 0.458 101 P HA -0.041 nan 4.420 nan 0.000 0.265 101 P C -1.058 175.863 177.300 -0.631 0.000 1.193 101 P CA -0.024 62.865 63.100 -0.351 0.000 0.765 101 P CB 0.663 32.151 31.700 -0.353 0.000 0.823 102 D N 1.012 121.098 120.400 -0.523 0.000 2.391 102 D HA 0.286 4.878 4.640 -0.080 0.000 0.245 102 D C -0.932 175.134 176.300 -0.391 0.000 1.069 102 D CA -0.727 53.015 54.000 -0.429 0.000 0.831 102 D CB 0.375 41.151 40.800 -0.039 0.000 1.204 102 D HN 0.097 nan 8.370 nan 0.000 0.503 103 F N 2.005 121.977 119.950 0.035 0.000 2.980 103 F HA 0.276 4.750 4.527 -0.089 0.000 0.299 103 F C 0.933 176.658 175.800 -0.126 0.000 1.211 103 F CA -0.498 57.513 58.000 0.019 0.000 1.328 103 F CB -0.112 38.881 39.000 -0.011 0.000 1.154 103 F HN 0.556 nan 8.300 nan 0.000 0.528 104 H N -0.968 118.160 119.070 0.097 0.000 2.551 104 H HA 0.094 4.603 4.556 -0.079 0.000 0.266 104 H C 1.787 177.093 175.328 -0.037 0.000 0.964 104 H CA 0.627 56.691 56.048 0.027 0.000 1.180 104 H CB 0.407 30.173 29.762 0.007 0.000 1.408 104 H HN 0.194 nan 8.280 nan 0.000 0.563 105 L N 0.220 121.472 121.223 0.048 0.000 2.418 105 L HA 0.205 4.497 4.340 -0.080 0.000 0.218 105 L C 1.108 177.658 176.870 -0.532 0.000 1.125 105 L CA 0.274 54.986 54.840 -0.213 0.000 0.835 105 L CB -0.562 41.464 42.059 -0.056 0.000 0.953 105 L HN 0.130 nan 8.230 nan 0.000 0.454 106 A N 0.008 122.686 122.820 -0.237 0.000 2.425 106 A HA 0.164 4.436 4.320 -0.080 0.000 0.249 106 A C 0.573 178.014 177.584 -0.240 0.000 1.084 106 A CA -0.239 51.656 52.037 -0.236 0.000 0.781 106 A CB -0.068 19.001 19.000 0.114 0.000 1.019 106 A HN 0.186 nan 8.150 nan 0.000 0.490 107 K N 1.359 121.638 120.400 -0.203 0.000 2.382 107 K HA 0.039 4.312 4.320 -0.080 0.000 0.275 107 K C 0.485 177.055 176.600 -0.050 0.000 1.009 107 K CA -0.255 55.957 56.287 -0.125 0.000 0.970 107 K CB 0.456 32.905 32.500 -0.086 0.000 0.934 107 K HN 0.772 nan 8.250 nan 0.000 0.479 108 E N 5.112 125.282 120.200 -0.051 0.000 2.465 108 E HA -0.034 4.268 4.350 -0.080 0.000 0.260 108 E C -1.918 174.707 176.600 0.042 0.000 0.980 108 E CA -1.404 54.977 56.400 -0.031 0.000 0.927 108 E CB 0.917 30.601 29.700 -0.028 0.000 0.934 108 E HN 0.434 nan 8.360 nan 0.000 0.459 109 P HA -0.190 nan 4.420 nan 0.000 0.217 109 P C 0.465 177.894 177.300 0.216 0.000 1.158 109 P CA 1.958 65.190 63.100 0.221 0.000 0.887 109 P CB 0.176 31.953 31.700 0.128 0.000 0.792 110 N N -0.797 117.957 118.700 0.090 0.000 2.051 110 N HA -0.134 4.558 4.740 -0.080 0.000 0.192 110 N C 1.733 177.248 175.510 0.009 0.000 1.049 110 N CA 1.056 54.126 53.050 0.033 0.000 0.845 110 N CB -0.589 37.913 38.487 0.024 0.000 1.031 110 N HN 0.190 nan 8.380 nan 0.000 0.425 111 E N 0.307 120.523 120.200 0.027 0.000 2.169 111 E HA -0.280 4.022 4.350 -0.080 0.000 0.202 111 E C 1.890 178.535 176.600 0.075 0.000 1.016 111 E CA 1.167 57.591 56.400 0.040 0.000 0.817 111 E CB -0.140 29.573 29.700 0.022 0.000 0.736 111 E HN 0.438 nan 8.360 nan 0.000 0.462 112 A N 0.814 123.688 122.820 0.089 0.000 1.898 112 A HA -0.144 4.129 4.320 -0.080 0.000 0.216 112 A C 2.130 179.698 177.584 -0.026 0.000 1.181 112 A CA 0.977 53.125 52.037 0.186 0.000 0.620 112 A CB -0.522 18.726 19.000 0.413 0.000 0.819 112 A HN 0.247 nan 8.150 nan 0.000 0.442 113 L N 0.032 120.939 121.223 -0.526 0.000 2.012 113 L HA -0.176 4.117 4.340 -0.080 0.000 0.210 113 L C 2.194 178.945 176.870 -0.198 0.000 1.073 113 L CA 1.999 56.325 54.840 -0.856 0.000 0.748 113 L CB -0.467 41.126 42.059 -0.777 0.000 0.891 113 L HN 0.409 nan 8.230 nan 0.000 0.431 114 I N -1.500 119.036 120.570 -0.057 0.000 2.226 114 I HA -0.318 3.804 4.170 -0.080 0.000 0.245 114 I C 2.248 178.444 176.117 0.130 0.000 1.100 114 I CA 1.683 63.005 61.300 0.036 0.000 1.374 114 I CB -0.427 37.600 38.000 0.045 0.000 1.057 114 I HN 0.240 nan 8.210 nan 0.000 0.413 115 F N -0.058 119.929 119.950 0.062 0.000 2.146 115 F HA -0.283 4.194 4.527 -0.084 0.000 0.298 115 F C 2.544 178.474 175.800 0.216 0.000 1.096 115 F CA 1.493 59.586 58.000 0.155 0.000 1.275 115 F CB -0.348 38.764 39.000 0.185 0.000 1.008 115 F HN 0.038 nan 8.300 nan 0.000 0.480 116 Y N 1.248 121.681 120.300 0.222 0.000 2.097 116 Y HA -0.335 4.163 4.550 -0.086 0.000 0.282 116 Y C 2.302 178.264 175.900 0.104 0.000 1.152 116 Y CA 2.142 60.353 58.100 0.185 0.000 1.136 116 Y CB -0.769 37.788 38.460 0.160 0.000 0.975 116 Y HN 0.004 nan 8.280 nan 0.000 0.498 117 N N 0.728 119.487 118.700 0.098 0.000 2.018 117 N HA -0.215 4.478 4.740 -0.080 0.000 0.196 117 N C 1.690 177.172 175.510 -0.047 0.000 1.043 117 N CA 2.108 55.157 53.050 -0.002 0.000 0.856 117 N CB -0.450 38.056 38.487 0.031 0.000 1.042 117 N HN 0.417 nan 8.380 nan 0.000 0.423 118 K N 0.473 120.844 120.400 -0.048 0.000 2.074 118 K HA -0.097 4.175 4.320 -0.080 0.000 0.209 118 K C 2.129 178.783 176.600 0.089 0.000 1.048 118 K CA 0.927 57.171 56.287 -0.073 0.000 0.926 118 K CB -0.296 32.049 32.500 -0.258 0.000 0.713 118 K HN 0.231 nan 8.250 nan 0.000 0.444 119 I N 1.034 121.637 120.570 0.056 0.000 2.264 119 I HA -0.288 3.834 4.170 -0.080 0.000 0.248 119 I C 2.097 178.280 176.117 0.111 0.000 1.111 119 I CA 0.882 62.204 61.300 0.036 0.000 1.382 119 I CB -0.203 37.785 38.000 -0.020 0.000 1.060 119 I HN 0.133 nan 8.210 nan 0.000 0.418 120 I N 0.284 120.867 120.570 0.021 0.000 2.286 120 I HA -0.241 3.881 4.170 -0.080 0.000 0.245 120 I C 2.187 178.373 176.117 0.115 0.000 1.104 120 I CA 1.460 62.801 61.300 0.067 0.000 1.397 120 I CB -1.448 36.465 38.000 -0.145 0.000 1.072 120 I HN 0.245 nan 8.210 nan 0.000 0.417 121 D N 0.791 121.226 120.400 0.058 0.000 2.116 121 D HA -0.256 4.336 4.640 -0.080 0.000 0.193 121 D C 2.075 178.431 176.300 0.094 0.000 0.998 121 D CA 1.583 55.616 54.000 0.055 0.000 0.836 121 D CB -0.087 40.722 40.800 0.015 0.000 0.951 121 D HN 0.332 nan 8.370 nan 0.000 0.449 122 E N -0.110 120.167 120.200 0.127 0.000 2.106 122 E HA -0.136 4.166 4.350 -0.080 0.000 0.192 122 E C 1.971 178.602 176.600 0.052 0.000 0.984 122 E CA 0.648 57.111 56.400 0.106 0.000 0.806 122 E CB -0.424 29.374 29.700 0.163 0.000 0.750 122 E HN 0.152 nan 8.360 nan 0.000 0.458 123 F N 1.038 121.002 119.950 0.023 0.000 2.091 123 F HA -0.173 4.305 4.527 -0.082 0.000 0.299 123 F C 2.153 177.985 175.800 0.053 0.000 1.103 123 F CA 1.720 59.739 58.000 0.031 0.000 1.228 123 F CB -0.248 38.756 39.000 0.007 0.000 0.984 123 F HN 0.009 nan 8.300 nan 0.000 0.477 124 K N -0.030 120.505 120.400 0.226 0.000 2.026 124 K HA -0.171 4.101 4.320 -0.080 0.000 0.208 124 K C 2.018 178.671 176.600 0.088 0.000 1.048 124 K CA 1.439 57.791 56.287 0.107 0.000 0.929 124 K CB -0.213 32.319 32.500 0.052 0.000 0.713 124 K HN 0.131 nan 8.250 nan 0.000 0.439 125 K N 0.741 121.192 120.400 0.084 0.000 2.063 125 K HA -0.200 4.072 4.320 -0.080 0.000 0.208 125 K C 2.258 178.906 176.600 0.079 0.000 1.048 125 K CA 1.503 57.830 56.287 0.066 0.000 0.928 125 K CB 0.004 32.540 32.500 0.060 0.000 0.713 125 K HN 0.173 nan 8.250 nan 0.000 0.442 126 Q N -1.383 118.474 119.800 0.095 0.000 2.245 126 Q HA -0.107 4.186 4.340 -0.080 0.000 0.201 126 Q C 0.948 177.055 176.000 0.179 0.000 0.955 126 Q CA 1.029 56.889 55.803 0.093 0.000 0.870 126 Q CB 0.207 28.963 28.738 0.029 0.000 0.945 126 Q HN 0.261 nan 8.270 nan 0.000 0.461 127 Y N -0.454 119.881 120.300 0.059 0.000 2.583 127 Y HA 0.363 4.864 4.550 -0.082 0.000 0.116 127 Y C -0.669 175.255 175.900 0.039 0.000 0.926 127 Y CA -0.624 57.508 58.100 0.055 0.000 1.758 127 Y CB 0.192 38.706 38.460 0.090 0.000 1.119 127 Y HN -0.166 nan 8.280 nan 0.000 0.307 128 N N 1.101 119.640 118.700 -0.268 0.000 2.260 128 N HA 0.113 4.806 4.740 -0.080 0.000 0.293 128 N C -0.544 174.794 175.510 -0.288 0.000 1.058 128 N CA 0.101 52.941 53.050 -0.350 0.000 0.824 128 N CB 1.736 39.881 38.487 -0.571 0.000 1.551 128 N HN 0.644 nan 8.380 nan 0.000 0.475 129 D N 1.902 122.215 120.400 -0.146 0.000 2.347 129 D HA -0.138 4.454 4.640 -0.080 0.000 0.215 129 D C 0.633 176.865 176.300 -0.114 0.000 0.976 129 D CA 0.735 54.676 54.000 -0.099 0.000 0.884 129 D CB 0.162 40.934 40.800 -0.046 0.000 0.915 129 D HN 0.595 nan 8.370 nan 0.000 0.526 130 D N -0.215 120.097 120.400 -0.146 0.000 2.347 130 D HA -0.042 4.550 4.640 -0.080 0.000 0.213 130 D C 1.414 177.625 176.300 -0.150 0.000 0.985 130 D CA 0.544 54.471 54.000 -0.121 0.000 0.879 130 D CB 0.207 40.947 40.800 -0.100 0.000 0.919 130 D HN -0.093 nan 8.370 nan 0.000 0.526 131 K N -0.085 120.163 120.400 -0.253 0.000 2.393 131 K HA 0.133 4.406 4.320 -0.080 0.000 0.193 131 K C 0.034 176.550 176.600 -0.141 0.000 1.026 131 K CA 0.031 56.167 56.287 -0.253 0.000 1.064 131 K CB 1.077 33.210 32.500 -0.612 0.000 0.833 131 K HN 0.227 nan 8.250 nan 0.000 0.521 132 I N 2.724 123.213 120.570 -0.134 0.000 2.328 132 I HA 0.212 4.335 4.170 -0.080 0.000 0.287 132 I C 0.186 176.248 176.117 -0.093 0.000 1.012 132 I CA -0.745 60.484 61.300 -0.118 0.000 1.195 132 I CB 0.941 38.880 38.000 -0.102 0.000 1.350 132 I HN -0.253 nan 8.210 nan 0.000 0.464 133 K N 6.988 127.332 120.400 -0.093 0.000 2.185 133 K HA 0.785 5.057 4.320 -0.080 0.000 0.240 133 K C -0.210 176.367 176.600 -0.038 0.000 0.983 133 K CA -0.632 55.622 56.287 -0.055 0.000 0.873 133 K CB 2.841 35.313 32.500 -0.047 0.000 1.118 133 K HN 0.666 nan 8.250 nan 0.000 0.441 134 I N -3.676 116.905 120.570 0.018 0.000 3.354 134 I HA 0.729 4.851 4.170 -0.080 0.000 0.316 134 I C 0.145 176.315 176.117 0.089 0.000 1.182 134 I CA -1.128 60.232 61.300 0.100 0.000 0.942 134 I CB 1.979 40.090 38.000 0.185 0.000 1.299 134 I HN 0.520 nan 8.210 nan 0.000 0.473 135 G N -0.157 108.718 108.800 0.126 0.000 2.938 135 G HA2 0.646 4.558 3.960 -0.080 0.000 0.258 135 G HA3 0.646 4.558 3.960 -0.080 0.000 0.258 135 G C -0.921 174.027 174.900 0.079 0.000 1.356 135 G CA -0.402 44.735 45.100 0.062 0.000 1.052 135 G HN 0.885 nan 8.290 nan 0.000 0.550 136 K N -0.287 120.140 120.400 0.045 0.000 2.231 136 K HA 0.482 4.755 4.320 -0.080 0.000 0.255 136 K C 0.817 177.457 176.600 0.067 0.000 1.108 136 K CA -0.580 55.749 56.287 0.070 0.000 0.997 136 K CB -0.558 31.976 32.500 0.057 0.000 1.549 136 K HN 0.638 nan 8.250 nan 0.000 0.419 137 F N 2.007 121.894 119.950 -0.105 0.000 2.345 137 F HA -0.345 4.136 4.527 -0.076 0.000 0.276 137 F C 1.624 177.363 175.800 -0.102 0.000 1.160 137 F CA 3.404 61.285 58.000 -0.199 0.000 1.439 137 F CB -0.586 38.309 39.000 -0.174 0.000 0.847 137 F HN 0.469 nan 8.300 nan 0.000 0.525 138 G N 1.110 109.832 108.800 -0.130 0.000 4.125 138 G HA2 0.217 4.129 3.960 -0.080 0.000 0.301 138 G HA3 0.217 4.129 3.960 -0.080 0.000 0.301 138 G C -0.445 174.422 174.900 -0.056 0.000 1.273 138 G CA -0.345 44.630 45.100 -0.208 0.000 1.095 138 G HN 0.410 nan 8.290 nan 0.000 0.582 139 N N -0.221 118.448 118.700 -0.050 0.000 2.292 139 N HA 0.233 4.925 4.740 -0.080 0.000 0.303 139 N C -1.317 174.199 175.510 0.011 0.000 1.140 139 N CA -0.701 52.359 53.050 0.017 0.000 0.788 139 N CB 2.114 40.623 38.487 0.037 0.000 1.361 139 N HN 0.154 nan 8.380 nan 0.000 0.489 140 Y N 1.862 122.146 120.300 -0.027 0.000 2.650 140 Y HA 0.072 4.579 4.550 -0.071 0.000 0.331 140 Y C -0.274 175.615 175.900 -0.019 0.000 1.165 140 Y CA 0.735 58.819 58.100 -0.027 0.000 1.473 140 Y CB 0.236 38.685 38.460 -0.017 0.000 1.224 140 Y HN 0.373 nan 8.280 nan 0.000 0.533 141 M N 5.046 124.243 119.600 -0.672 0.000 2.662 141 M HA 0.301 4.733 4.480 -0.080 0.000 0.310 141 M C -1.185 174.782 176.300 -0.555 0.000 1.204 141 M CA -0.826 54.231 55.300 -0.404 0.000 0.891 141 M CB 2.191 34.656 32.600 -0.224 0.000 1.732 141 M HN 0.715 nan 8.290 nan 0.000 0.467 142 N N 1.673 120.243 118.700 -0.217 0.000 2.519 142 N HA 0.572 5.264 4.740 -0.080 0.000 0.286 142 N C -2.033 173.449 175.510 -0.046 0.000 1.079 142 N CA -0.368 52.616 53.050 -0.111 0.000 0.878 142 N CB 1.124 39.631 38.487 0.033 0.000 1.375 142 N HN 0.549 nan 8.380 nan 0.000 0.514 143 I N 1.905 122.457 120.570 -0.030 0.000 2.411 143 I HA 0.306 4.428 4.170 -0.080 0.000 0.284 143 I C -0.833 175.296 176.117 0.021 0.000 1.012 143 I CA -0.906 60.396 61.300 0.004 0.000 1.119 143 I CB 1.506 39.525 38.000 0.032 0.000 1.261 143 I HN 0.350 nan 8.210 nan 0.000 0.448 144 D N 6.566 126.975 120.400 0.015 0.000 2.339 144 D HA 0.298 4.890 4.640 -0.080 0.000 0.241 144 D C -0.307 176.004 176.300 0.019 0.000 1.183 144 D CA 0.081 54.092 54.000 0.018 0.000 0.859 144 D CB 1.832 42.640 40.800 0.012 0.000 1.067 144 D HN 0.064 nan 8.370 nan 0.000 0.484 145 V N 2.623 122.555 119.914 0.031 0.000 2.495 145 V HA 0.307 4.379 4.120 -0.080 0.000 0.298 145 V C 0.411 176.519 176.094 0.025 0.000 1.031 145 V CA -0.653 61.667 62.300 0.034 0.000 0.871 145 V CB 2.091 33.958 31.823 0.073 0.000 0.988 145 V HN 0.438 nan 8.190 nan 0.000 0.432 146 T N 4.817 119.380 114.554 0.014 0.000 2.811 146 T HA 0.275 4.578 4.350 -0.080 0.000 0.309 146 T C 0.122 174.829 174.700 0.012 0.000 1.005 146 T CA -0.336 61.770 62.100 0.010 0.000 0.955 146 T CB -0.305 68.564 68.868 0.002 0.000 0.970 146 T HN 0.545 nan 8.240 nan 0.000 0.496 147 N N 3.452 122.162 118.700 0.016 0.000 2.458 147 N HA 0.106 4.798 4.740 -0.080 0.000 0.270 147 N C -0.709 174.803 175.510 0.004 0.000 1.102 147 N CA -0.264 52.794 53.050 0.015 0.000 0.967 147 N CB 1.287 39.786 38.487 0.021 0.000 1.078 147 N HN 0.540 nan 8.380 nan 0.000 0.471 148 D N 1.695 122.092 120.400 -0.005 0.000 2.443 148 D HA 0.447 5.039 4.640 -0.080 0.000 0.221 148 D C 0.894 177.169 176.300 -0.041 0.000 1.097 148 D CA -0.109 53.883 54.000 -0.013 0.000 0.865 148 D CB 0.205 41.009 40.800 0.007 0.000 1.034 148 D HN 0.777 nan 8.370 nan 0.000 0.511 149 G N 4.602 113.386 108.800 -0.028 0.000 2.906 149 G HA2 -0.139 3.774 3.960 -0.080 0.000 0.196 149 G HA3 -0.139 3.774 3.960 -0.080 0.000 0.196 149 G C -1.870 173.026 174.900 -0.006 0.000 2.215 149 G CA -0.133 44.947 45.100 -0.032 0.000 1.518 149 G HN 0.598 nan 8.290 nan 0.000 0.495 150 P HA 0.746 nan 4.420 nan 0.000 0.279 150 P C -1.084 176.222 177.300 0.010 0.000 1.276 150 P CA -0.518 62.582 63.100 0.000 0.000 0.801 150 P CB 1.940 33.647 31.700 0.011 0.000 1.127 151 V N 0.381 120.297 119.914 0.002 0.000 2.398 151 V HA 0.266 4.339 4.120 -0.080 0.000 0.282 151 V C -0.254 175.862 176.094 0.037 0.000 1.014 151 V CA -0.417 61.905 62.300 0.036 0.000 0.838 151 V CB 1.254 33.079 31.823 0.004 0.000 1.018 151 V HN 0.646 nan 8.190 nan 0.000 0.432 152 T N 6.015 120.602 114.554 0.056 0.000 2.795 152 T HA 0.686 4.988 4.350 -0.080 0.000 0.282 152 T C -0.391 174.351 174.700 0.070 0.000 0.980 152 T CA -0.409 61.729 62.100 0.064 0.000 1.012 152 T CB 1.576 70.479 68.868 0.057 0.000 0.936 152 T HN 0.282 nan 8.240 nan 0.000 0.457 153 I N 3.096 123.717 120.570 0.086 0.000 2.499 153 I HA 0.340 4.462 4.170 -0.080 0.000 0.288 153 I C -0.979 175.222 176.117 0.140 0.000 1.048 153 I CA -1.016 60.334 61.300 0.084 0.000 1.062 153 I CB 1.830 39.855 38.000 0.041 0.000 1.238 153 I HN 0.725 nan 8.210 nan 0.000 0.426 154 Y N 7.117 127.426 120.300 0.016 0.000 2.387 154 Y HA 0.715 5.192 4.550 -0.122 0.000 0.336 154 Y C -0.739 175.181 175.900 0.034 0.000 1.067 154 Y CA -0.533 57.580 58.100 0.022 0.000 1.114 154 Y CB 1.569 40.029 38.460 0.001 0.000 1.208 154 Y HN 0.416 nan 8.280 nan 0.000 0.458 155 I N 5.785 125.921 120.570 -0.723 0.000 2.534 155 I HA 0.192 4.314 4.170 -0.080 0.000 0.286 155 I C -1.552 174.169 176.117 -0.661 0.000 1.094 155 I CA -0.757 60.261 61.300 -0.471 0.000 1.055 155 I CB 1.758 39.697 38.000 -0.101 0.000 1.225 155 I HN 0.540 nan 8.210 nan 0.000 0.435 156 D N 4.186 124.317 120.400 -0.449 0.000 2.280 156 D HA 0.170 4.762 4.640 -0.080 0.000 0.236 156 D C 1.110 177.346 176.300 -0.107 0.000 1.082 156 D CA -0.234 53.638 54.000 -0.214 0.000 0.834 156 D CB 1.850 42.648 40.800 -0.004 0.000 1.100 156 D HN 0.668 nan 8.370 nan 0.000 0.486 157 T N 0.330 114.822 114.554 -0.102 0.000 3.160 157 T HA -0.024 4.278 4.350 -0.080 0.000 0.257 157 T C 1.069 175.769 174.700 -0.000 0.000 1.147 157 T CA 0.625 62.640 62.100 -0.142 0.000 1.064 157 T CB -0.468 68.341 68.868 -0.098 0.000 0.949 157 T HN 0.499 nan 8.240 nan 0.000 0.526 158 H N 0.968 119.973 119.070 -0.108 0.000 2.566 158 H HA 0.203 4.715 4.556 -0.073 0.000 0.280 158 H C -0.317 174.959 175.328 -0.087 0.000 1.042 158 H CA -0.655 55.332 56.048 -0.102 0.000 1.168 158 H CB 0.290 30.001 29.762 -0.085 0.000 1.340 158 H HN 0.477 nan 8.280 nan 0.000 0.597 159 D N 0.000 120.399 120.400 -0.001 0.000 6.856 159 D HA 0.000 4.592 4.640 -0.080 0.000 0.175 159 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 159 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683