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 3kob_1_E 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 0.000 176.437 176.300 0.228 0.000 1.140 1 M CA 0.000 55.496 55.300 0.327 0.000 0.988 1 M CB 0.000 32.693 32.600 0.156 0.000 1.302 2 R N 0.584 121.194 120.500 0.184 0.000 2.888 2 R HA 1.004 5.343 4.340 -0.002 0.000 0.266 2 R C -1.484 174.765 176.300 -0.084 0.000 1.020 2 R CA -1.068 54.941 56.100 -0.153 0.000 0.963 2 R CB 2.646 32.693 30.300 -0.422 0.000 1.197 2 R HN 1.365 nan 8.270 nan 0.000 0.481 3 V N 1.775 121.583 119.914 -0.176 0.000 2.852 3 V HA 0.383 4.502 4.120 -0.002 0.000 0.300 3 V C -1.475 174.607 176.094 -0.021 0.000 1.205 3 V CA -0.620 61.646 62.300 -0.058 0.000 0.940 3 V CB 2.292 34.073 31.823 -0.070 0.000 1.047 3 V HN 0.454 nan 8.190 nan 0.000 0.429 4 V N 7.631 127.624 119.914 0.132 0.000 2.483 4 V HA 0.631 4.750 4.120 -0.002 0.000 0.295 4 V C -0.257 175.962 176.094 0.209 0.000 1.035 4 V CA -0.413 61.992 62.300 0.176 0.000 0.896 4 V CB 1.792 33.715 31.823 0.167 0.000 0.986 4 V HN 0.728 nan 8.190 nan 0.000 0.447 5 I N 4.217 124.857 120.570 0.117 0.000 2.498 5 I HA 0.546 4.715 4.170 -0.002 0.000 0.290 5 I C -0.476 175.685 176.117 0.072 0.000 1.032 5 I CA -0.424 60.921 61.300 0.074 0.000 1.073 5 I CB 2.038 40.045 38.000 0.012 0.000 1.251 5 I HN 0.527 nan 8.210 nan 0.000 0.426 6 Q N 4.493 124.339 119.800 0.077 0.000 2.323 6 Q HA 0.480 4.819 4.340 -0.002 0.000 0.271 6 Q C -0.826 175.183 176.000 0.015 0.000 1.048 6 Q CA -0.895 54.943 55.803 0.058 0.000 0.792 6 Q CB 3.079 31.893 28.738 0.127 0.000 1.280 6 Q HN 0.446 nan 8.270 nan 0.000 0.441 7 R N 1.626 122.105 120.500 -0.035 0.000 2.347 7 R HA 0.369 4.708 4.340 -0.002 0.000 0.304 7 R C -0.776 175.530 176.300 0.009 0.000 1.072 7 R CA -0.143 55.917 56.100 -0.068 0.000 0.980 7 R CB 0.495 30.664 30.300 -0.218 0.000 0.986 7 R HN 0.470 nan 8.270 nan 0.000 0.448 8 V N 1.652 121.603 119.914 0.060 0.000 2.638 8 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 8 V C 0.446 176.556 176.094 0.027 0.000 1.052 8 V CA -1.029 61.295 62.300 0.039 0.000 0.885 8 V CB 2.046 33.883 31.823 0.023 0.000 0.999 8 V HN 0.710 nan 8.190 nan 0.000 0.424 9 K N 2.355 122.763 120.400 0.013 0.000 2.555 9 K HA 0.353 4.672 4.320 -0.002 0.000 0.193 9 K C 0.705 177.280 176.600 -0.041 0.000 1.032 9 K CA 1.026 57.304 56.287 -0.015 0.000 1.004 9 K CB 0.112 32.614 32.500 0.003 0.000 0.804 9 K HN 1.282 nan 8.250 nan 0.000 0.496 10 G N -0.900 107.880 108.800 -0.032 0.000 2.336 10 G HA2 0.443 4.402 3.960 -0.002 0.000 0.300 10 G HA3 0.443 4.402 3.960 -0.002 0.000 0.300 10 G C -1.923 172.966 174.900 -0.019 0.000 1.375 10 G CA -0.356 44.724 45.100 -0.034 0.000 0.885 10 G HN 0.162 nan 8.290 nan 0.000 0.599 11 A N -0.436 122.372 122.820 -0.020 0.000 2.566 11 A HA 0.798 5.118 4.320 -0.002 0.000 0.297 11 A C -0.988 176.587 177.584 -0.015 0.000 1.059 11 A CA -0.549 51.478 52.037 -0.016 0.000 0.691 11 A CB 1.065 20.049 19.000 -0.026 0.000 1.282 11 A HN 1.222 nan 8.150 nan 0.000 0.401 12 I N 1.646 122.211 120.570 -0.009 0.000 2.493 12 I HA 0.602 4.771 4.170 -0.002 0.000 0.298 12 I C -0.643 175.469 176.117 -0.008 0.000 0.998 12 I CA -0.737 60.560 61.300 -0.006 0.000 1.137 12 I CB 1.936 39.936 38.000 0.001 0.000 1.310 12 I HN 0.624 nan 8.210 nan 0.000 0.445 13 L N 4.669 125.887 121.223 -0.008 0.000 2.376 13 L HA 0.575 4.914 4.340 -0.002 0.000 0.275 13 L C -0.929 175.941 176.870 -0.001 0.000 0.987 13 L CA 0.118 54.951 54.840 -0.012 0.000 0.828 13 L CB 1.610 43.656 42.059 -0.022 0.000 1.249 13 L HN 0.631 nan 8.230 nan 0.000 0.409 14 S N 3.387 119.089 115.700 0.003 0.000 2.542 14 S HA 0.776 5.245 4.470 -0.002 0.000 0.293 14 S C -0.578 174.044 174.600 0.037 0.000 1.089 14 S CA -0.648 57.567 58.200 0.024 0.000 0.961 14 S CB 2.112 65.335 63.200 0.038 0.000 1.062 14 S HN 0.503 nan 8.310 nan 0.000 0.483 15 V N 0.505 120.453 119.914 0.057 0.000 3.166 15 V HA 0.664 4.783 4.120 -0.002 0.000 0.317 15 V C 0.139 176.300 176.094 0.113 0.000 1.136 15 V CA -1.323 61.033 62.300 0.094 0.000 1.035 15 V CB 1.025 32.889 31.823 0.067 0.000 1.110 15 V HN 0.775 nan 8.190 nan 0.000 0.450 28 E N 0.383 120.606 120.200 0.038 0.000 2.375 28 E HA 0.594 4.943 4.350 -0.002 0.000 0.280 28 E C -1.480 175.136 176.600 0.028 0.000 0.972 28 E CA -0.986 55.431 56.400 0.029 0.000 0.782 28 E CB 2.291 32.005 29.700 0.024 0.000 1.229 28 E HN 0.426 nan 8.360 nan 0.000 0.439 29 I N 2.665 123.248 120.570 0.021 0.000 2.710 29 I HA 0.041 4.210 4.170 -0.002 0.000 0.286 29 I C 0.840 176.967 176.117 0.016 0.000 1.181 29 I CA 0.358 61.668 61.300 0.017 0.000 1.430 29 I CB 0.077 38.085 38.000 0.013 0.000 1.367 29 I HN 0.710 nan 8.210 nan 0.000 0.577 30 I N 0.096 120.674 120.570 0.014 0.000 3.990 30 I HA 0.307 4.476 4.170 -0.002 0.000 0.275 30 I C 0.618 176.742 176.117 0.011 0.000 1.157 30 I CA 0.229 61.538 61.300 0.015 0.000 1.338 30 I CB 0.165 38.176 38.000 0.019 0.000 1.588 30 I HN 0.376 nan 8.210 nan 0.000 0.441 31 S N 0.627 116.330 115.700 0.006 0.000 2.654 31 S HA 0.692 5.161 4.470 -0.002 0.000 0.283 31 S C -0.629 173.969 174.600 -0.004 0.000 1.180 31 S CA -0.280 57.920 58.200 0.001 0.000 1.021 31 S CB 1.300 64.497 63.200 -0.004 0.000 1.018 31 S HN 0.416 nan 8.310 nan 0.000 0.532 32 E N 1.168 121.364 120.200 -0.006 0.000 2.415 32 E HA 0.366 4.715 4.350 -0.002 0.000 0.302 32 E C -1.314 175.280 176.600 -0.010 0.000 0.907 32 E CA -0.261 56.133 56.400 -0.009 0.000 0.798 32 E CB 0.759 30.457 29.700 -0.004 0.000 1.315 32 E HN 0.640 nan 8.360 nan 0.000 0.396 33 I N 0.491 121.052 120.570 -0.016 0.000 2.750 33 I HA 0.625 4.794 4.170 -0.002 0.000 0.308 33 I C 0.008 176.108 176.117 -0.028 0.000 1.016 33 I CA -0.850 60.441 61.300 -0.015 0.000 1.098 33 I CB 1.655 39.648 38.000 -0.012 0.000 1.279 33 I HN 0.221 nan 8.210 nan 0.000 0.454 34 K N 1.966 122.341 120.400 -0.041 0.000 2.385 34 K HA 0.313 4.632 4.320 -0.002 0.000 0.274 34 K C -0.194 176.310 176.600 -0.159 0.000 0.981 34 K CA -0.926 55.315 56.287 -0.076 0.000 1.400 34 K CB -0.197 32.267 32.500 -0.061 0.000 2.019 34 K HN 0.545 nan 8.250 nan 0.000 0.855 35 N N 0.906 119.429 118.700 -0.295 0.000 2.294 35 N HA 0.021 4.760 4.740 -0.002 0.000 0.263 35 N C 0.312 175.360 175.510 -0.771 0.000 1.281 35 N CA 1.039 53.723 53.050 -0.610 0.000 0.846 35 N CB 0.283 38.162 38.487 -1.014 0.000 1.061 35 N HN 0.722 nan 8.380 nan 0.000 0.478 36 G N 1.141 109.773 108.800 -0.281 0.000 2.591 36 G HA2 0.226 4.185 3.960 -0.002 0.000 0.104 36 G HA3 0.226 4.185 3.960 -0.002 0.000 0.104 36 G C -1.702 173.401 174.900 0.338 0.000 1.097 36 G CA -0.644 44.516 45.100 0.100 0.000 1.076 36 G HN 0.404 nan 8.290 nan 0.000 0.485 37 L N 0.694 122.049 121.223 0.220 0.000 2.436 37 L HA 0.660 4.999 4.340 -0.002 0.000 0.268 37 L C -1.026 175.852 176.870 0.014 0.000 0.974 37 L CA -0.661 54.266 54.840 0.144 0.000 0.826 37 L CB 2.454 44.631 42.059 0.196 0.000 1.291 37 L HN 0.570 nan 8.230 nan 0.000 0.406 38 I N 2.219 122.762 120.570 -0.044 0.000 2.354 38 I HA 0.445 4.614 4.170 -0.002 0.000 0.292 38 I C -0.952 175.013 176.117 -0.254 0.000 0.989 38 I CA -0.160 61.022 61.300 -0.197 0.000 1.188 38 I CB 1.027 38.884 38.000 -0.238 0.000 1.342 38 I HN 0.641 nan 8.210 nan 0.000 0.457 39 C N 7.343 126.426 119.300 -0.361 0.000 2.344 39 C HA 0.462 4.921 4.460 -0.002 0.000 0.326 39 C C -0.474 174.328 174.990 -0.314 0.000 1.201 39 C CA -0.778 58.101 59.018 -0.231 0.000 1.410 39 C CB -0.159 27.496 27.740 -0.140 0.000 2.070 39 C HN 0.515 nan 8.230 nan 0.000 0.445 40 F N 3.591 123.532 119.950 -0.015 0.000 2.411 40 F HA 0.472 4.998 4.527 -0.002 0.000 0.355 40 F C 0.364 176.172 175.800 0.013 0.000 1.117 40 F CA -0.492 57.505 58.000 -0.004 0.000 1.139 40 F CB 0.679 39.660 39.000 -0.031 0.000 1.120 40 F HN 0.382 nan 8.300 nan 0.000 0.493 41 L N 4.394 125.738 121.223 0.202 0.000 2.324 41 L HA 0.571 4.910 4.340 -0.002 0.000 0.274 41 L C 0.005 177.021 176.870 0.244 0.000 1.012 41 L CA -0.311 54.636 54.840 0.178 0.000 0.859 41 L CB 0.642 42.791 42.059 0.151 0.000 1.224 41 L HN 0.722 nan 8.230 nan 0.000 0.429 42 G N 5.256 114.200 108.800 0.241 0.000 2.364 42 G HA2 0.453 4.412 3.960 -0.002 0.000 0.267 42 G HA3 0.453 4.412 3.960 -0.002 0.000 0.267 42 G C -0.512 174.839 174.900 0.752 0.000 1.233 42 G CA -0.401 44.977 45.100 0.464 0.000 0.885 42 G HN 0.560 nan 8.290 nan 0.000 0.490 43 I N 2.394 123.241 120.570 0.462 0.000 2.328 43 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 43 I C 0.389 176.331 176.117 -0.292 0.000 1.012 43 I CA -1.108 60.253 61.300 0.101 0.000 1.195 43 I CB 0.968 39.029 38.000 0.102 0.000 1.350 43 I HN 0.412 nan 8.210 nan 0.000 0.464 44 H N 5.549 124.193 119.070 -0.710 0.000 2.607 44 H HA 0.430 4.985 4.556 -0.001 0.000 0.367 44 H C 1.092 176.273 175.328 -0.245 0.000 1.181 44 H CA 0.324 55.847 56.048 -0.876 0.000 1.402 44 H CB 1.304 30.639 29.762 -0.713 0.000 1.474 44 H HN 0.638 nan 8.280 nan 0.000 0.596 45 K N 2.459 122.952 120.400 0.154 0.000 2.097 45 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 45 K C 1.306 177.892 176.600 -0.023 0.000 1.050 45 K CA 1.588 57.919 56.287 0.074 0.000 0.938 45 K CB -0.354 32.203 32.500 0.095 0.000 0.718 45 K HN 0.703 nan 8.250 nan 0.000 0.442 46 N N 1.414 119.910 118.700 -0.340 0.000 2.370 46 N HA 0.013 4.752 4.740 -0.002 0.000 0.198 46 N C -0.812 174.712 175.510 0.024 0.000 1.156 46 N CA 0.006 52.934 53.050 -0.202 0.000 0.839 46 N CB 0.216 38.525 38.487 -0.297 0.000 0.989 46 N HN 0.460 nan 8.380 nan 0.000 0.468 47 D N 0.804 121.277 120.400 0.121 0.000 2.389 47 D HA 0.034 4.674 4.640 -0.002 0.000 0.247 47 D C 1.237 177.747 176.300 0.350 0.000 1.128 47 D CA 0.379 54.530 54.000 0.251 0.000 0.884 47 D CB 1.306 42.181 40.800 0.126 0.000 1.194 47 D HN 0.178 nan 8.370 nan 0.000 0.441 48 T N -1.268 113.482 114.554 0.326 0.000 2.864 48 T HA 0.137 4.487 4.350 -0.002 0.000 0.276 48 T C 0.865 175.910 174.700 0.575 0.000 1.006 48 T CA -0.871 61.459 62.100 0.384 0.000 0.970 48 T CB 0.642 69.640 68.868 0.216 0.000 1.420 48 T HN 0.580 nan 8.240 nan 0.000 0.601 49 W N 0.598 122.061 121.300 0.272 0.000 2.961 49 W HA 0.027 4.686 4.660 -0.002 0.000 0.240 49 W C 1.267 177.891 176.519 0.175 0.000 1.305 49 W CA 0.158 57.663 57.345 0.267 0.000 1.465 49 W CB 0.147 29.696 29.460 0.149 0.000 1.135 49 W HN 0.725 nan 8.180 nan 0.000 0.688 50 E N 0.565 120.836 120.200 0.118 0.000 2.011 50 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 50 E C 1.688 178.268 176.600 -0.033 0.000 0.979 50 E CA 1.123 57.524 56.400 0.001 0.000 0.822 50 E CB -0.713 29.016 29.700 0.047 0.000 0.782 50 E HN 0.261 nan 8.360 nan 0.000 0.459 51 D N 1.198 121.636 120.400 0.062 0.000 2.170 51 D HA -0.233 4.406 4.640 -0.002 0.000 0.193 51 D C 1.824 178.114 176.300 -0.016 0.000 1.004 51 D CA 1.557 55.618 54.000 0.102 0.000 0.860 51 D CB -0.171 40.745 40.800 0.192 0.000 0.931 51 D HN 0.150 nan 8.370 nan 0.000 0.448 52 A N 0.881 123.628 122.820 -0.122 0.000 1.927 52 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 52 A C 2.164 179.496 177.584 -0.420 0.000 1.185 52 A CA 1.293 53.144 52.037 -0.310 0.000 0.639 52 A CB -0.473 18.267 19.000 -0.434 0.000 0.820 52 A HN 0.149 nan 8.150 nan 0.000 0.451 53 L N -2.468 118.480 121.223 -0.458 0.000 2.162 53 L HA 0.014 4.353 4.340 -0.002 0.000 0.205 53 L C 2.284 179.081 176.870 -0.123 0.000 1.086 53 L CA 1.306 55.919 54.840 -0.378 0.000 0.778 53 L CB -1.536 40.291 42.059 -0.387 0.000 0.928 53 L HN 0.565 nan 8.230 nan 0.000 0.446 54 Y N 0.514 120.704 120.300 -0.183 0.000 2.207 54 Y HA -0.258 4.291 4.550 -0.001 0.000 0.287 54 Y C 2.428 178.262 175.900 -0.111 0.000 1.156 54 Y CA 1.027 59.057 58.100 -0.117 0.000 1.182 54 Y CB -0.152 38.266 38.460 -0.071 0.000 0.979 54 Y HN 0.032 nan 8.280 nan 0.000 0.521 55 I N 0.017 120.540 120.570 -0.078 0.000 2.054 55 I HA -0.339 3.830 4.170 -0.002 0.000 0.231 55 I C 2.579 178.625 176.117 -0.119 0.000 1.052 55 I CA 1.552 62.780 61.300 -0.120 0.000 1.320 55 I CB -1.538 36.431 38.000 -0.051 0.000 1.063 55 I HN 0.159 nan 8.210 nan 0.000 0.393 56 I N 0.324 120.768 120.570 -0.211 0.000 2.121 56 I HA -0.410 3.759 4.170 -0.002 0.000 0.243 56 I C 2.917 178.792 176.117 -0.404 0.000 1.047 56 I CA 1.702 62.666 61.300 -0.560 0.000 1.308 56 I CB -0.531 37.030 38.000 -0.732 0.000 1.015 56 I HN 0.292 nan 8.210 nan 0.000 0.410 57 R N 0.664 121.025 120.500 -0.232 0.000 2.096 57 R HA -0.161 4.178 4.340 -0.002 0.000 0.229 57 R C 2.295 178.549 176.300 -0.077 0.000 1.134 57 R CA 1.359 57.385 56.100 -0.123 0.000 0.917 57 R CB -0.305 29.976 30.300 -0.032 0.000 0.832 57 R HN 0.196 nan 8.270 nan 0.000 0.430 58 K N 0.453 120.810 120.400 -0.072 0.000 2.362 58 K HA -0.148 4.171 4.320 -0.002 0.000 0.202 58 K C 1.978 178.545 176.600 -0.055 0.000 1.045 58 K CA 0.717 56.950 56.287 -0.091 0.000 0.936 58 K CB -0.488 31.861 32.500 -0.251 0.000 0.747 58 K HN 0.312 nan 8.250 nan 0.000 0.467 59 C N 0.439 119.727 119.300 -0.019 0.000 4.308 59 C HA -0.078 4.381 4.460 -0.002 0.000 0.296 59 C C 2.656 177.691 174.990 0.075 0.000 1.254 59 C CA 0.369 59.432 59.018 0.076 0.000 1.824 59 C CB -1.073 26.815 27.740 0.247 0.000 2.103 59 C HN 0.394 nan 8.230 nan 0.000 0.443 60 L N 1.299 122.557 121.223 0.060 0.000 2.283 60 L HA -0.235 4.104 4.340 -0.002 0.000 0.217 60 L C 1.586 178.439 176.870 -0.028 0.000 1.104 60 L CA 1.925 56.762 54.840 -0.005 0.000 0.772 60 L CB -0.846 41.176 42.059 -0.063 0.000 0.899 60 L HN 0.570 nan 8.230 nan 0.000 0.439 61 N N -1.760 116.942 118.700 0.003 0.000 2.332 61 N HA 0.193 4.932 4.740 -0.002 0.000 0.190 61 N C 0.170 175.709 175.510 0.048 0.000 1.117 61 N CA -0.309 52.746 53.050 0.009 0.000 0.883 61 N CB 0.445 38.930 38.487 -0.003 0.000 1.089 61 N HN 0.074 nan 8.380 nan 0.000 0.480 62 L N 2.322 123.578 121.223 0.055 0.000 2.534 62 L HA 0.145 4.484 4.340 -0.002 0.000 0.271 62 L C 1.037 177.983 176.870 0.128 0.000 1.178 62 L CA -0.110 54.766 54.840 0.059 0.000 0.907 62 L CB 0.225 42.290 42.059 0.011 0.000 1.164 62 L HN 0.283 nan 8.230 nan 0.000 0.482 63 R N 5.927 126.509 120.500 0.136 0.000 2.853 63 R HA 0.254 4.593 4.340 -0.002 0.000 0.238 63 R C 0.259 176.739 176.300 0.300 0.000 1.538 63 R CA 0.254 56.478 56.100 0.206 0.000 1.166 63 R CB -1.073 29.326 30.300 0.166 0.000 1.201 63 R HN 0.777 nan 8.270 nan 0.000 0.606 64 L N -0.277 121.125 121.223 0.298 0.000 2.664 64 L HA 0.316 4.655 4.340 -0.002 0.000 0.233 64 L C 0.506 177.365 176.870 -0.018 0.000 1.113 64 L CA -0.338 54.640 54.840 0.230 0.000 0.896 64 L CB 0.355 42.339 42.059 -0.124 0.000 1.163 64 L HN 0.565 nan 8.230 nan 0.000 0.497 65 W N 0.655 122.018 121.300 0.106 0.000 2.516 65 W HA 0.287 4.946 4.660 -0.002 0.000 0.343 65 W C -0.012 176.443 176.519 -0.106 0.000 1.094 65 W CA -0.705 56.636 57.345 -0.006 0.000 1.250 65 W CB 1.011 30.496 29.460 0.043 0.000 1.308 65 W HN -0.060 nan 8.180 nan 0.000 0.588 66 N N 2.656 121.386 118.700 0.051 0.000 2.719 66 N HA -0.021 4.718 4.740 -0.002 0.000 0.243 66 N C -0.325 175.201 175.510 0.028 0.000 1.104 66 N CA -0.103 52.910 53.050 -0.062 0.000 0.981 66 N CB 0.161 38.535 38.487 -0.189 0.000 1.290 66 N HN 0.336 nan 8.380 nan 0.000 0.513 67 N N 2.191 120.918 118.700 0.045 0.000 2.429 67 N HA -0.100 4.639 4.740 -0.002 0.000 0.271 67 N C -0.342 175.168 175.510 -0.000 0.000 1.272 67 N CA -0.398 52.666 53.050 0.023 0.000 0.921 67 N CB 0.384 38.884 38.487 0.021 0.000 1.128 67 N HN 0.395 nan 8.380 nan 0.000 0.481 68 D N 4.188 124.586 120.400 -0.003 0.000 3.360 68 D HA -0.268 4.371 4.640 -0.002 0.000 0.192 68 D C 0.567 176.860 176.300 -0.012 0.000 1.037 68 D CA 1.523 55.518 54.000 -0.009 0.000 0.720 68 D CB 0.173 40.968 40.800 -0.007 0.000 1.140 68 D HN 0.892 nan 8.370 nan 0.000 0.529 69 N N 1.006 119.696 118.700 -0.016 0.000 3.811 69 N HA -0.255 4.484 4.740 -0.002 0.000 0.237 69 N C -0.436 175.061 175.510 -0.023 0.000 0.239 69 N CA 1.542 54.583 53.050 -0.015 0.000 3.297 69 N CB -1.299 37.184 38.487 -0.007 0.000 1.356 69 N HN 0.713 nan 8.380 nan 0.000 0.265 70 K N 2.215 122.605 120.400 -0.018 0.000 2.201 70 K HA 0.494 4.814 4.320 -0.002 0.000 0.278 70 K C 0.551 177.121 176.600 -0.050 0.000 1.027 70 K CA 0.332 56.609 56.287 -0.017 0.000 0.909 70 K CB 0.659 33.164 32.500 0.008 0.000 1.062 70 K HN 0.535 nan 8.250 nan 0.000 0.465 71 T N -1.744 112.760 114.554 -0.084 0.000 2.667 71 T HA 0.181 4.530 4.350 -0.002 0.000 0.305 71 T C 0.189 174.814 174.700 -0.125 0.000 1.022 71 T CA 0.002 61.959 62.100 -0.237 0.000 0.995 71 T CB -0.282 68.419 68.868 -0.278 0.000 1.026 71 T HN 0.839 nan 8.240 nan 0.000 0.527 72 W N 0.846 122.158 121.300 0.019 0.000 7.897 72 W HA -0.138 4.521 4.660 -0.002 0.000 0.424 72 W C 0.854 177.395 176.519 0.037 0.000 1.785 72 W CA 0.854 58.208 57.345 0.015 0.000 1.248 72 W CB -1.154 28.303 29.460 -0.005 0.000 2.955 72 W HN 0.804 nan 8.180 nan 0.000 1.630 73 D N 0.125 120.627 120.400 0.170 0.000 3.084 73 D HA 0.007 4.646 4.640 -0.002 0.000 0.294 73 D C 0.836 177.225 176.300 0.148 0.000 1.165 73 D CA 0.772 54.849 54.000 0.128 0.000 1.008 73 D CB 0.478 41.318 40.800 0.066 0.000 1.266 73 D HN -0.166 nan 8.370 nan 0.000 0.449 74 K N 1.215 121.736 120.400 0.202 0.000 2.118 74 K HA 0.365 4.684 4.320 -0.002 0.000 0.254 74 K C -0.044 176.762 176.600 0.343 0.000 0.961 74 K CA -0.505 55.898 56.287 0.195 0.000 0.876 74 K CB 1.651 34.215 32.500 0.107 0.000 1.077 74 K HN 0.311 nan 8.250 nan 0.000 0.440 75 N N -1.883 116.938 118.700 0.201 0.000 2.725 75 N HA 0.282 5.021 4.740 -0.002 0.000 0.312 75 N C 0.850 176.381 175.510 0.036 0.000 1.295 75 N CA -0.862 52.344 53.050 0.259 0.000 0.914 75 N CB 0.164 38.723 38.487 0.120 0.000 1.177 75 N HN 0.006 nan 8.380 nan 0.000 0.601 76 V N -0.471 119.467 119.914 0.040 0.000 2.323 76 V HA -0.138 3.981 4.120 -0.002 0.000 0.244 76 V C 1.993 177.848 176.094 -0.398 0.000 1.041 76 V CA 1.383 63.601 62.300 -0.137 0.000 1.025 76 V CB -0.996 30.840 31.823 0.022 0.000 0.656 76 V HN 0.581 nan 8.190 nan 0.000 0.451 77 K N 0.665 120.700 120.400 -0.608 0.000 2.026 77 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 77 K C 1.680 178.132 176.600 -0.247 0.000 1.048 77 K CA 1.908 57.808 56.287 -0.644 0.000 0.929 77 K CB -0.521 31.641 32.500 -0.563 0.000 0.713 77 K HN 0.367 nan 8.250 nan 0.000 0.439 78 D N 0.377 120.646 120.400 -0.219 0.000 2.420 78 D HA -0.075 4.564 4.640 -0.002 0.000 0.233 78 D C 0.672 176.806 176.300 -0.276 0.000 1.017 78 D CA 0.907 54.801 54.000 -0.175 0.000 0.951 78 D CB 0.062 40.799 40.800 -0.105 0.000 0.877 78 D HN 0.157 nan 8.370 nan 0.000 0.528 79 L N -1.695 119.267 121.223 -0.435 0.000 3.664 79 L HA 0.169 4.508 4.340 -0.002 0.000 0.341 79 L C -0.148 176.313 176.870 -0.682 0.000 1.247 79 L CA -0.354 54.080 54.840 -0.676 0.000 1.133 79 L CB 0.128 41.488 42.059 -1.165 0.000 1.498 79 L HN -0.185 nan 8.230 nan 0.000 0.628 80 N N 0.137 118.650 118.700 -0.313 0.000 2.725 80 N HA -0.222 4.518 4.740 -0.002 0.000 0.251 80 N C -0.621 174.924 175.510 0.059 0.000 1.031 80 N CA 0.540 53.576 53.050 -0.022 0.000 0.720 80 N CB -0.636 37.835 38.487 -0.026 0.000 0.930 80 N HN 0.229 nan 8.380 nan 0.000 0.543 81 Y N 0.492 120.814 120.300 0.038 0.000 2.518 81 Y HA 0.518 5.067 4.550 -0.001 0.000 0.332 81 Y C 1.223 177.229 175.900 0.177 0.000 1.276 81 Y CA -0.952 57.153 58.100 0.008 0.000 1.418 81 Y CB 0.644 38.997 38.460 -0.178 0.000 1.527 81 Y HN 0.068 nan 8.280 nan 0.000 0.549 82 E N 0.045 120.428 120.200 0.304 0.000 2.249 82 E HA 0.671 5.020 4.350 -0.002 0.000 0.263 82 E C -1.742 174.969 176.600 0.186 0.000 0.950 82 E CA -0.800 55.730 56.400 0.216 0.000 0.827 82 E CB 1.709 31.469 29.700 0.099 0.000 1.220 82 E HN 0.196 nan 8.360 nan 0.000 0.411 83 L N 1.860 123.163 121.223 0.133 0.000 2.491 83 L HA 0.313 4.652 4.340 -0.002 0.000 0.267 83 L C -1.363 175.472 176.870 -0.058 0.000 0.971 83 L CA -0.408 54.466 54.840 0.056 0.000 0.857 83 L CB 1.235 43.343 42.059 0.083 0.000 1.226 83 L HN 0.385 nan 8.230 nan 0.000 0.408 84 L N 4.878 126.049 121.223 -0.086 0.000 2.276 84 L HA 0.713 5.053 4.340 -0.002 0.000 0.286 84 L C -0.846 175.895 176.870 -0.215 0.000 1.061 84 L CA 0.187 54.949 54.840 -0.130 0.000 0.807 84 L CB 0.531 42.527 42.059 -0.105 0.000 1.177 84 L HN 0.342 nan 8.230 nan 0.000 0.429 85 I N 6.594 127.034 120.570 -0.216 0.000 2.418 85 I HA 0.455 4.624 4.170 -0.002 0.000 0.287 85 I C -0.518 175.576 176.117 -0.038 0.000 1.008 85 I CA -0.600 60.550 61.300 -0.250 0.000 1.104 85 I CB 1.421 39.142 38.000 -0.465 0.000 1.264 85 I HN 0.345 nan 8.210 nan 0.000 0.438 86 V N 4.301 124.191 119.914 -0.041 0.000 2.588 86 V HA 0.423 4.542 4.120 -0.002 0.000 0.304 86 V C 0.340 176.555 176.094 0.203 0.000 1.042 86 V CA -0.716 61.615 62.300 0.053 0.000 0.877 86 V CB 2.106 33.832 31.823 -0.162 0.000 0.996 86 V HN 0.863 nan 8.190 nan 0.000 0.425 87 S N 4.196 120.004 115.700 0.180 0.000 2.565 87 S HA 0.412 4.881 4.470 -0.002 0.000 0.274 87 S C -0.274 174.354 174.600 0.048 0.000 1.309 87 S CA -0.223 58.075 58.200 0.163 0.000 1.043 87 S CB 0.847 64.040 63.200 -0.012 0.000 0.939 87 S HN 0.736 nan 8.310 nan 0.000 0.504 88 Q N 3.809 123.688 119.800 0.131 0.000 3.712 88 Q HA 0.122 4.462 4.340 -0.002 0.000 0.242 88 Q C 0.269 176.278 176.000 0.016 0.000 0.837 88 Q CA -0.206 55.613 55.803 0.026 0.000 0.826 88 Q CB 0.347 29.142 28.738 0.095 0.000 1.529 88 Q HN 0.952 nan 8.270 nan 0.000 0.405 89 F N -0.322 119.624 119.950 -0.005 0.000 2.225 89 F HA -0.227 4.299 4.527 -0.002 0.000 0.302 89 F C 1.912 177.745 175.800 0.055 0.000 1.068 89 F CA 1.677 59.716 58.000 0.066 0.000 1.327 89 F CB -0.791 38.171 39.000 -0.063 0.000 1.043 89 F HN 0.214 nan 8.300 nan 0.000 0.506 90 T N -1.199 112.793 114.554 -0.936 0.000 2.977 90 T HA -0.132 4.217 4.350 -0.002 0.000 0.271 90 T C 1.783 176.391 174.700 -0.153 0.000 1.105 90 T CA 1.335 63.064 62.100 -0.617 0.000 1.116 90 T CB -0.867 67.605 68.868 -0.661 0.000 0.878 90 T HN 0.559 nan 8.240 nan 0.000 0.509 91 L N -0.991 120.144 121.223 -0.147 0.000 2.201 91 L HA 0.158 4.497 4.340 -0.002 0.000 0.212 91 L C 1.487 178.148 176.870 -0.348 0.000 1.105 91 L CA 1.026 55.738 54.840 -0.214 0.000 0.775 91 L CB -0.309 41.622 42.059 -0.214 0.000 0.913 91 L HN 0.267 nan 8.230 nan 0.000 0.440 92 F N -0.201 119.789 119.950 0.066 0.000 2.664 92 F HA 0.183 4.709 4.527 -0.002 0.000 0.301 92 F C 1.562 177.472 175.800 0.184 0.000 1.126 92 F CA -0.433 57.615 58.000 0.081 0.000 1.373 92 F CB -0.453 38.584 39.000 0.061 0.000 1.042 92 F HN -0.117 nan 8.300 nan 0.000 0.535 93 G N 1.080 110.064 108.800 0.306 0.000 2.389 93 G HA2 0.013 3.972 3.960 -0.002 0.000 0.287 93 G HA3 0.013 3.972 3.960 -0.002 0.000 0.287 93 G C -0.207 174.668 174.900 -0.040 0.000 1.126 93 G CA -0.390 44.817 45.100 0.177 0.000 1.073 93 G HN 0.243 nan 8.290 nan 0.000 0.429 94 N N 0.966 119.612 118.700 -0.091 0.000 2.497 94 N HA 0.257 4.996 4.740 -0.002 0.000 0.271 94 N C 1.190 176.624 175.510 -0.126 0.000 1.142 94 N CA 0.330 53.330 53.050 -0.084 0.000 0.965 94 N CB 1.093 39.556 38.487 -0.042 0.000 1.077 94 N HN 0.307 nan 8.380 nan 0.000 0.462 95 T N -0.980 113.516 114.554 -0.097 0.000 3.170 95 T HA 0.231 4.580 4.350 -0.002 0.000 0.288 95 T C 1.425 176.084 174.700 -0.069 0.000 0.992 95 T CA 0.243 62.286 62.100 -0.094 0.000 0.909 95 T CB -0.229 68.583 68.868 -0.094 0.000 1.133 95 T HN 0.447 nan 8.240 nan 0.000 0.530 96 K N 1.464 121.831 120.400 -0.055 0.000 2.147 96 K HA 0.165 4.484 4.320 -0.002 0.000 0.205 96 K C 2.475 179.055 176.600 -0.034 0.000 1.049 96 K CA 1.702 57.966 56.287 -0.038 0.000 0.936 96 K CB -1.420 31.067 32.500 -0.022 0.000 0.722 96 K HN 0.719 nan 8.250 nan 0.000 0.446 97 K N -0.053 120.323 120.400 -0.041 0.000 2.243 97 K HA 0.423 4.742 4.320 -0.002 0.000 0.201 97 K C 1.622 178.198 176.600 -0.040 0.000 1.051 97 K CA 1.390 57.656 56.287 -0.035 0.000 0.970 97 K CB -0.236 32.241 32.500 -0.037 0.000 0.755 97 K HN 1.011 nan 8.250 nan 0.000 0.465 98 G N -1.288 107.481 108.800 -0.053 0.000 2.586 98 G HA2 0.132 4.091 3.960 -0.002 0.000 0.105 98 G HA3 0.132 4.091 3.960 -0.002 0.000 0.105 98 G C -0.584 174.282 174.900 -0.056 0.000 1.129 98 G CA 0.246 45.318 45.100 -0.048 0.000 1.127 98 G HN 0.130 nan 8.290 nan 0.000 0.532 99 N N -0.092 118.575 118.700 -0.054 0.000 2.166 99 N HA 0.090 4.829 4.740 -0.002 0.000 0.213 99 N C 0.130 175.605 175.510 -0.059 0.000 1.222 99 N CA -0.056 52.961 53.050 -0.054 0.000 0.900 99 N CB 1.500 39.962 38.487 -0.041 0.000 1.055 99 N HN 0.326 nan 8.380 nan 0.000 0.515 100 K N 3.441 123.802 120.400 -0.066 0.000 2.267 100 K HA 0.227 4.546 4.320 -0.002 0.000 0.282 100 K C -2.331 174.180 176.600 -0.148 0.000 1.078 100 K CA -1.416 54.824 56.287 -0.078 0.000 0.903 100 K CB 0.831 33.296 32.500 -0.059 0.000 1.111 100 K HN -0.118 nan 8.250 nan 0.000 0.475 101 P HA -0.018 nan 4.420 nan 0.000 0.266 101 P C -1.123 175.768 177.300 -0.682 0.000 1.195 101 P CA -0.053 62.801 63.100 -0.409 0.000 0.768 101 P CB 0.677 32.141 31.700 -0.392 0.000 0.838 102 D N 0.487 120.473 120.400 -0.689 0.000 2.252 102 D HA 0.423 5.062 4.640 -0.002 0.000 0.245 102 D C -0.983 174.849 176.300 -0.779 0.000 1.009 102 D CA -0.779 52.800 54.000 -0.702 0.000 0.870 102 D CB 0.721 41.320 40.800 -0.335 0.000 1.251 102 D HN 0.217 nan 8.370 nan 0.000 0.460 103 F N 0.218 120.189 119.950 0.035 0.000 2.818 103 F HA 0.319 4.845 4.527 -0.002 0.000 0.369 103 F C 1.060 176.960 175.800 0.168 0.000 1.327 103 F CA -0.689 57.411 58.000 0.167 0.000 1.211 103 F CB -0.178 39.036 39.000 0.357 0.000 1.036 103 F HN 0.506 nan 8.300 nan 0.000 0.510 104 H N -0.221 118.963 119.070 0.190 0.000 2.521 104 H HA 0.019 4.575 4.556 -0.001 0.000 0.286 104 H C 1.502 176.920 175.328 0.149 0.000 1.034 104 H CA 0.874 57.010 56.048 0.148 0.000 1.278 104 H CB 0.404 30.221 29.762 0.090 0.000 1.386 104 H HN 0.307 nan 8.280 nan 0.000 0.567 105 L N -0.006 121.379 121.223 0.271 0.000 2.592 105 L HA 0.198 4.538 4.340 -0.002 0.000 0.227 105 L C 1.199 178.101 176.870 0.052 0.000 1.127 105 L CA -0.155 54.793 54.840 0.180 0.000 0.884 105 L CB 0.270 42.397 42.059 0.113 0.000 1.065 105 L HN 0.143 nan 8.230 nan 0.000 0.457 106 A N -0.149 122.778 122.820 0.179 0.000 2.280 106 A HA 0.330 4.649 4.320 -0.002 0.000 0.268 106 A C 0.296 177.938 177.584 0.096 0.000 1.111 106 A CA -0.307 51.795 52.037 0.110 0.000 0.814 106 A CB 0.236 19.480 19.000 0.405 0.000 1.093 106 A HN 0.127 nan 8.150 nan 0.000 0.498 107 K N 0.526 120.975 120.400 0.080 0.000 2.218 107 K HA 0.131 4.450 4.320 -0.002 0.000 0.276 107 K C 0.281 176.961 176.600 0.134 0.000 1.022 107 K CA -0.347 56.015 56.287 0.126 0.000 0.946 107 K CB 0.576 33.172 32.500 0.160 0.000 1.000 107 K HN 0.657 nan 8.250 nan 0.000 0.468 108 E N 5.252 125.521 120.200 0.116 0.000 2.585 108 E HA -0.055 4.294 4.350 -0.002 0.000 0.252 108 E C -1.826 174.821 176.600 0.078 0.000 0.981 108 E CA -1.233 55.217 56.400 0.083 0.000 0.943 108 E CB 0.773 30.515 29.700 0.070 0.000 0.923 108 E HN 0.431 nan 8.360 nan 0.000 0.486 109 P HA -0.194 nan 4.420 nan 0.000 0.218 109 P C 0.138 177.415 177.300 -0.038 0.000 1.150 109 P CA 1.949 65.109 63.100 0.100 0.000 0.841 109 P CB 0.213 31.958 31.700 0.076 0.000 0.784 110 N N -0.925 117.752 118.700 -0.038 0.000 2.349 110 N HA -0.039 4.700 4.740 -0.002 0.000 0.180 110 N C 1.453 176.930 175.510 -0.055 0.000 1.024 110 N CA 0.411 53.409 53.050 -0.087 0.000 0.869 110 N CB -0.568 37.889 38.487 -0.050 0.000 1.022 110 N HN 0.164 nan 8.380 nan 0.000 0.433 111 E N 0.849 121.052 120.200 0.006 0.000 2.401 111 E HA -0.043 4.306 4.350 -0.002 0.000 0.199 111 E C 1.591 178.291 176.600 0.167 0.000 1.023 111 E CA 0.718 57.143 56.400 0.042 0.000 0.859 111 E CB -0.025 29.703 29.700 0.047 0.000 0.780 111 E HN 0.431 nan 8.360 nan 0.000 0.523 112 A N 0.937 123.844 122.820 0.145 0.000 1.878 112 A HA -0.055 4.264 4.320 -0.002 0.000 0.213 112 A C 2.056 179.676 177.584 0.061 0.000 1.192 112 A CA 0.502 52.667 52.037 0.213 0.000 0.619 112 A CB -0.437 18.687 19.000 0.206 0.000 0.837 112 A HN 0.254 nan 8.150 nan 0.000 0.446 113 L N 0.634 121.697 121.223 -0.267 0.000 1.997 113 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 113 L C 2.126 178.961 176.870 -0.059 0.000 1.074 113 L CA 2.357 56.932 54.840 -0.442 0.000 0.763 113 L CB -0.685 41.070 42.059 -0.507 0.000 0.890 113 L HN 0.467 nan 8.230 nan 0.000 0.434 114 I N -2.319 118.260 120.570 0.015 0.000 2.406 114 I HA -0.216 3.954 4.170 -0.002 0.000 0.249 114 I C 2.373 178.614 176.117 0.205 0.000 1.122 114 I CA 1.036 62.379 61.300 0.072 0.000 1.431 114 I CB -0.692 37.307 38.000 -0.001 0.000 1.087 114 I HN 0.163 nan 8.210 nan 0.000 0.424 115 F N 0.924 120.933 119.950 0.098 0.000 2.027 115 F HA -0.421 4.105 4.527 -0.001 0.000 0.297 115 F C 2.775 178.737 175.800 0.270 0.000 1.129 115 F CA 1.911 60.026 58.000 0.190 0.000 1.195 115 F CB -0.347 38.769 39.000 0.193 0.000 0.960 115 F HN 0.044 nan 8.300 nan 0.000 0.485 116 Y N 1.634 122.140 120.300 0.343 0.000 2.102 116 Y HA -0.386 4.163 4.550 -0.001 0.000 0.280 116 Y C 2.368 178.400 175.900 0.220 0.000 1.178 116 Y CA 2.266 60.504 58.100 0.231 0.000 1.146 116 Y CB -0.916 37.653 38.460 0.182 0.000 0.968 116 Y HN 0.086 nan 8.280 nan 0.000 0.504 117 N N 0.428 119.360 118.700 0.386 0.000 2.069 117 N HA -0.188 4.551 4.740 -0.002 0.000 0.191 117 N C 1.692 177.313 175.510 0.185 0.000 1.031 117 N CA 1.817 55.015 53.050 0.247 0.000 0.852 117 N CB -0.310 38.284 38.487 0.179 0.000 1.018 117 N HN 0.481 nan 8.380 nan 0.000 0.423 118 K N 0.492 121.026 120.400 0.223 0.000 2.217 118 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 118 K C 2.061 178.921 176.600 0.434 0.000 1.051 118 K CA 0.452 56.864 56.287 0.209 0.000 0.952 118 K CB 0.016 32.550 32.500 0.056 0.000 0.736 118 K HN 0.210 nan 8.250 nan 0.000 0.453 119 I N 1.083 121.944 120.570 0.485 0.000 2.353 119 I HA -0.246 3.924 4.170 -0.002 0.000 0.248 119 I C 1.984 178.353 176.117 0.420 0.000 1.119 119 I CA 0.696 62.279 61.300 0.473 0.000 1.417 119 I CB -0.146 38.022 38.000 0.280 0.000 1.078 119 I HN 0.041 nan 8.210 nan 0.000 0.421 120 I N 0.535 121.205 120.570 0.167 0.000 2.226 120 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 120 I C 2.158 178.407 176.117 0.220 0.000 1.100 120 I CA 1.538 62.906 61.300 0.114 0.000 1.374 120 I CB -1.451 36.526 38.000 -0.037 0.000 1.057 120 I HN 0.232 nan 8.210 nan 0.000 0.413 121 D N 0.776 121.294 120.400 0.197 0.000 2.106 121 D HA -0.242 4.397 4.640 -0.002 0.000 0.191 121 D C 2.149 178.570 176.300 0.202 0.000 0.997 121 D CA 1.492 55.592 54.000 0.166 0.000 0.834 121 D CB -0.124 40.749 40.800 0.121 0.000 0.956 121 D HN 0.296 nan 8.370 nan 0.000 0.448 122 E N -0.406 119.966 120.200 0.287 0.000 2.106 122 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 122 E C 1.915 178.604 176.600 0.149 0.000 0.984 122 E CA 0.566 57.120 56.400 0.257 0.000 0.806 122 E CB -0.429 29.526 29.700 0.425 0.000 0.750 122 E HN 0.210 nan 8.360 nan 0.000 0.458 123 F N 0.966 120.985 119.950 0.115 0.000 2.202 123 F HA -0.171 4.356 4.527 -0.001 0.000 0.301 123 F C 2.056 177.914 175.800 0.097 0.000 1.082 123 F CA 1.402 59.455 58.000 0.087 0.000 1.313 123 F CB 0.026 39.054 39.000 0.046 0.000 1.024 123 F HN 0.014 nan 8.300 nan 0.000 0.495 124 K N -0.079 120.472 120.400 0.252 0.000 2.076 124 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 124 K C 2.464 179.129 176.600 0.109 0.000 1.051 124 K CA 1.358 57.733 56.287 0.147 0.000 0.949 124 K CB -0.396 32.165 32.500 0.101 0.000 0.726 124 K HN 0.174 nan 8.250 nan 0.000 0.443 125 K N 1.618 122.083 120.400 0.109 0.000 2.211 125 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 125 K C 1.785 178.436 176.600 0.085 0.000 1.050 125 K CA 1.313 57.650 56.287 0.084 0.000 0.945 125 K CB -0.509 32.041 32.500 0.084 0.000 0.732 125 K HN 0.278 nan 8.250 nan 0.000 0.451 126 Q N -2.783 117.074 119.800 0.095 0.000 2.398 126 Q HA 0.091 4.431 4.340 -0.002 0.000 0.204 126 Q C 0.986 177.094 176.000 0.180 0.000 0.932 126 Q CA 0.935 56.788 55.803 0.083 0.000 0.916 126 Q CB 0.313 29.046 28.738 -0.008 0.000 1.024 126 Q HN 0.791 nan 8.270 nan 0.000 0.504 127 Y N -1.032 119.297 120.300 0.047 0.000 2.855 127 Y HA 0.300 4.849 4.550 -0.002 0.000 0.251 127 Y C -0.607 175.326 175.900 0.056 0.000 1.152 127 Y CA 0.183 58.316 58.100 0.055 0.000 1.201 127 Y CB 1.077 39.586 38.460 0.081 0.000 1.392 127 Y HN -0.109 nan 8.280 nan 0.000 0.470 128 N N 0.150 118.779 118.700 -0.118 0.000 4.107 128 N HA 0.067 4.806 4.740 -0.002 0.000 0.213 128 N C -0.665 174.790 175.510 -0.091 0.000 1.216 128 N CA 0.608 53.525 53.050 -0.222 0.000 0.925 128 N CB 0.797 38.961 38.487 -0.539 0.000 1.541 128 N HN 0.272 nan 8.380 nan 0.000 0.524 129 D N 0.053 120.414 120.400 -0.064 0.000 2.213 129 D HA 0.024 4.663 4.640 -0.002 0.000 0.205 129 D C 0.418 176.690 176.300 -0.047 0.000 0.961 129 D CA 1.149 55.133 54.000 -0.027 0.000 0.853 129 D CB 0.110 40.905 40.800 -0.009 0.000 0.967 129 D HN 0.435 nan 8.370 nan 0.000 0.496 130 D N -0.732 119.618 120.400 -0.083 0.000 2.378 130 D HA -0.012 4.627 4.640 -0.002 0.000 0.227 130 D C 1.130 177.384 176.300 -0.078 0.000 1.012 130 D CA 0.504 54.460 54.000 -0.073 0.000 0.905 130 D CB 0.282 41.036 40.800 -0.077 0.000 0.895 130 D HN 0.197 nan 8.370 nan 0.000 0.532 131 K N -0.376 119.962 120.400 -0.104 0.000 2.425 131 K HA 0.170 4.489 4.320 -0.002 0.000 0.201 131 K C 0.256 176.869 176.600 0.021 0.000 1.128 131 K CA -0.030 56.223 56.287 -0.056 0.000 1.000 131 K CB 1.695 34.088 32.500 -0.179 0.000 0.961 131 K HN 0.054 nan 8.250 nan 0.000 0.555 132 I N 3.669 124.245 120.570 0.010 0.000 2.313 132 I HA 0.164 4.333 4.170 -0.002 0.000 0.286 132 I C -0.031 176.075 176.117 -0.017 0.000 1.091 132 I CA -0.683 60.621 61.300 0.007 0.000 1.216 132 I CB 0.073 38.096 38.000 0.037 0.000 1.434 132 I HN -0.289 nan 8.210 nan 0.000 0.487 133 K N 6.386 126.771 120.400 -0.025 0.000 2.185 133 K HA 0.505 4.824 4.320 -0.002 0.000 0.271 133 K C 0.004 176.590 176.600 -0.024 0.000 1.013 133 K CA -0.439 55.838 56.287 -0.017 0.000 0.943 133 K CB 2.041 34.531 32.500 -0.016 0.000 0.998 133 K HN 0.663 nan 8.250 nan 0.000 0.468 134 I N -2.376 118.207 120.570 0.023 0.000 2.648 134 I HA 0.565 4.734 4.170 -0.002 0.000 0.304 134 I C 0.349 176.519 176.117 0.088 0.000 1.009 134 I CA -0.881 60.474 61.300 0.092 0.000 1.114 134 I CB 1.984 40.089 38.000 0.175 0.000 1.293 134 I HN 0.457 nan 8.210 nan 0.000 0.449 135 G N 2.818 111.699 108.800 0.134 0.000 2.537 135 G HA2 0.543 4.503 3.960 -0.002 0.000 0.273 135 G HA3 0.543 4.503 3.960 -0.002 0.000 0.273 135 G C -0.547 174.388 174.900 0.058 0.000 1.189 135 G CA -0.523 44.610 45.100 0.056 0.000 0.881 135 G HN 0.996 nan 8.290 nan 0.000 0.535 136 K N 0.759 121.168 120.400 0.016 0.000 2.299 136 K HA 0.458 4.777 4.320 -0.002 0.000 0.268 136 K C 0.599 177.212 176.600 0.022 0.000 1.075 136 K CA -0.815 55.492 56.287 0.034 0.000 0.936 136 K CB 0.428 32.951 32.500 0.038 0.000 1.228 136 K HN 0.552 nan 8.250 nan 0.000 0.454 137 F N 2.392 122.256 119.950 -0.144 0.000 2.025 137 F HA -0.133 4.394 4.527 -0.001 0.000 0.297 137 F C 2.327 178.073 175.800 -0.090 0.000 1.132 137 F CA 3.104 60.991 58.000 -0.189 0.000 1.191 137 F CB -0.190 38.649 39.000 -0.268 0.000 0.963 137 F HN 0.599 nan 8.300 nan 0.000 0.481 138 G N 0.337 109.304 108.800 0.278 0.000 2.440 138 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 138 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 138 G C 0.323 175.248 174.900 0.042 0.000 1.154 138 G CA 0.882 46.096 45.100 0.189 0.000 0.767 138 G HN 0.521 nan 8.290 nan 0.000 0.552 139 N N -1.329 117.393 118.700 0.037 0.000 2.370 139 N HA 0.165 4.904 4.740 -0.002 0.000 0.303 139 N C -0.785 174.765 175.510 0.066 0.000 1.103 139 N CA -1.095 51.990 53.050 0.058 0.000 0.848 139 N CB 1.291 39.823 38.487 0.076 0.000 1.235 139 N HN 0.147 nan 8.380 nan 0.000 0.496 140 Y N 1.444 121.732 120.300 -0.020 0.000 2.981 140 Y HA -0.154 4.396 4.550 -0.001 0.000 0.359 140 Y C -0.226 175.667 175.900 -0.011 0.000 1.271 140 Y CA 0.669 58.759 58.100 -0.017 0.000 1.617 140 Y CB 0.183 38.638 38.460 -0.008 0.000 1.154 140 Y HN 0.516 nan 8.280 nan 0.000 0.570 141 M N 5.629 124.952 119.600 -0.461 0.000 2.472 141 M HA 0.263 4.742 4.480 -0.002 0.000 0.331 141 M C -0.656 175.303 176.300 -0.568 0.000 1.170 141 M CA -0.559 54.535 55.300 -0.343 0.000 1.009 141 M CB 1.689 34.165 32.600 -0.207 0.000 1.672 141 M HN 0.715 nan 8.290 nan 0.000 0.453 142 N N 1.938 120.518 118.700 -0.199 0.000 2.399 142 N HA 0.621 5.360 4.740 -0.002 0.000 0.280 142 N C -1.910 173.572 175.510 -0.046 0.000 1.008 142 N CA -0.348 52.644 53.050 -0.097 0.000 0.894 142 N CB 0.978 39.522 38.487 0.095 0.000 1.273 142 N HN 0.607 nan 8.380 nan 0.000 0.486 143 I N 2.085 122.630 120.570 -0.042 0.000 2.411 143 I HA 0.241 4.410 4.170 -0.002 0.000 0.284 143 I C -0.659 175.464 176.117 0.010 0.000 1.012 143 I CA -0.770 60.522 61.300 -0.013 0.000 1.119 143 I CB 1.519 39.514 38.000 -0.009 0.000 1.261 143 I HN 0.389 nan 8.210 nan 0.000 0.448 144 D N 6.472 126.877 120.400 0.009 0.000 2.325 144 D HA 0.220 4.859 4.640 -0.002 0.000 0.251 144 D C -0.577 175.731 176.300 0.014 0.000 1.196 144 D CA 0.197 54.205 54.000 0.014 0.000 0.866 144 D CB 2.233 43.040 40.800 0.011 0.000 1.101 144 D HN 0.086 nan 8.370 nan 0.000 0.476 145 V N 3.167 123.095 119.914 0.023 0.000 2.376 145 V HA 0.126 4.245 4.120 -0.002 0.000 0.287 145 V C 0.274 176.382 176.094 0.023 0.000 1.015 145 V CA -0.584 61.733 62.300 0.029 0.000 0.834 145 V CB 1.880 33.741 31.823 0.064 0.000 1.001 145 V HN 0.447 nan 8.190 nan 0.000 0.428 146 T N 4.623 119.185 114.554 0.014 0.000 3.176 146 T HA 0.180 4.529 4.350 -0.002 0.000 0.301 146 T C 0.430 175.140 174.700 0.016 0.000 1.115 146 T CA -0.219 61.888 62.100 0.012 0.000 1.027 146 T CB -0.654 68.217 68.868 0.005 0.000 1.063 146 T HN 0.506 nan 8.240 nan 0.000 0.669 147 N N 3.509 122.221 118.700 0.019 0.000 2.440 147 N HA -0.014 4.725 4.740 -0.002 0.000 0.265 147 N C -0.500 175.019 175.510 0.015 0.000 1.239 147 N CA 0.297 53.359 53.050 0.020 0.000 0.909 147 N CB 0.668 39.166 38.487 0.019 0.000 1.066 147 N HN 0.514 nan 8.380 nan 0.000 0.474 148 D N 1.928 122.337 120.400 0.015 0.000 2.412 148 D HA 0.462 5.101 4.640 -0.002 0.000 0.224 148 D C 0.964 177.261 176.300 -0.004 0.000 1.093 148 D CA 0.175 54.184 54.000 0.014 0.000 0.850 148 D CB 0.336 41.160 40.800 0.040 0.000 1.046 148 D HN 0.722 nan 8.370 nan 0.000 0.507 149 G N 4.577 113.377 108.800 -0.000 0.000 3.178 149 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.200 149 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.200 149 G C -1.709 173.196 174.900 0.008 0.000 1.831 149 G CA -0.112 44.987 45.100 -0.001 0.000 1.470 149 G HN 0.608 nan 8.290 nan 0.000 0.591 150 P HA 0.756 nan 4.420 nan 0.000 0.306 150 P C -0.960 176.350 177.300 0.016 0.000 1.309 150 P CA -0.612 62.492 63.100 0.008 0.000 0.759 150 P CB 1.254 32.958 31.700 0.007 0.000 1.314 151 V N -0.833 119.084 119.914 0.005 0.000 2.655 151 V HA 0.385 4.504 4.120 -0.002 0.000 0.301 151 V C -0.889 175.201 176.094 -0.006 0.000 1.082 151 V CA -0.436 61.871 62.300 0.013 0.000 0.899 151 V CB 1.749 33.574 31.823 0.004 0.000 1.014 151 V HN 0.608 nan 8.190 nan 0.000 0.429 152 T N 6.053 120.601 114.554 -0.010 0.000 2.847 152 T HA 0.619 4.968 4.350 -0.002 0.000 0.291 152 T C -0.538 174.151 174.700 -0.019 0.000 0.998 152 T CA -0.354 61.743 62.100 -0.004 0.000 0.967 152 T CB 1.138 70.003 68.868 -0.005 0.000 0.954 152 T HN 0.325 nan 8.240 nan 0.000 0.441 153 I N 3.447 124.009 120.570 -0.014 0.000 2.377 153 I HA 0.401 4.570 4.170 -0.002 0.000 0.293 153 I C -0.551 175.581 176.117 0.025 0.000 0.987 153 I CA -1.197 60.084 61.300 -0.031 0.000 1.185 153 I CB 1.298 39.247 38.000 -0.085 0.000 1.341 153 I HN 0.693 nan 8.210 nan 0.000 0.455 154 Y N 6.953 127.196 120.300 -0.095 0.000 2.364 154 Y HA 0.691 5.240 4.550 -0.001 0.000 0.340 154 Y C -0.872 174.966 175.900 -0.104 0.000 0.975 154 Y CA -0.610 57.433 58.100 -0.096 0.000 1.089 154 Y CB 1.419 39.818 38.460 -0.101 0.000 1.192 154 Y HN 0.417 nan 8.280 nan 0.000 0.454 155 I N 5.378 125.362 120.570 -0.978 0.000 2.582 155 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 155 I C -1.502 174.046 176.117 -0.949 0.000 1.066 155 I CA -0.887 59.948 61.300 -0.775 0.000 1.053 155 I CB 2.145 39.856 38.000 -0.480 0.000 1.241 155 I HN 0.528 nan 8.210 nan 0.000 0.421 156 D N 3.382 123.466 120.400 -0.527 0.000 2.446 156 D HA 0.151 4.790 4.640 -0.002 0.000 0.251 156 D C 1.221 177.543 176.300 0.037 0.000 1.137 156 D CA -0.356 53.520 54.000 -0.206 0.000 0.890 156 D CB 1.330 42.124 40.800 -0.010 0.000 1.071 156 D HN 0.701 nan 8.370 nan 0.000 0.528 157 T N 0.238 114.852 114.554 0.101 0.000 2.792 157 T HA -0.274 4.076 4.350 -0.002 0.000 0.268 157 T C 1.078 176.005 174.700 0.379 0.000 1.059 157 T CA 1.198 63.477 62.100 0.298 0.000 1.136 157 T CB -0.594 68.478 68.868 0.341 0.000 0.846 157 T HN 0.558 nan 8.240 nan 0.000 0.489 158 H N 1.726 120.896 119.070 0.167 0.000 2.930 158 H HA 0.244 4.799 4.556 -0.001 0.000 0.307 158 H C -0.342 175.062 175.328 0.128 0.000 1.247 158 H CA -0.685 55.462 56.048 0.164 0.000 1.181 158 H CB -0.019 29.881 29.762 0.231 0.000 1.390 158 H HN 0.500 nan 8.280 nan 0.000 0.549 159 D N 0.000 120.524 120.400 0.207 0.000 6.856 159 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 159 D CA 0.000 54.083 54.000 0.138 0.000 0.868 159 D CB 0.000 40.873 40.800 0.121 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683