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 2b6e_1_A DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVIN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.680 176.870 -0.316 0.000 1.165 2 L CA 0.000 54.532 54.840 -0.513 0.000 0.813 2 L CB 0.000 41.572 42.059 -0.812 0.000 0.961 3 W N 3.326 124.709 121.300 0.137 0.000 2.295 3 W HA 0.078 4.738 4.660 0.000 0.000 0.335 3 W C 1.219 177.800 176.519 0.103 0.000 1.351 3 W CA -0.379 57.060 57.345 0.157 0.000 1.273 3 W CB 0.363 29.946 29.460 0.205 0.000 1.214 3 W HN -0.097 nan 8.180 nan 0.000 0.563 4 K N 2.226 122.829 120.400 0.339 0.000 2.370 4 K HA 0.131 4.451 4.320 0.000 0.000 0.194 4 K C 0.272 176.983 176.600 0.185 0.000 1.070 4 K CA 0.466 56.872 56.287 0.197 0.000 0.998 4 K CB 0.321 32.909 32.500 0.147 0.000 0.911 4 K HN 0.442 nan 8.250 nan 0.000 0.533 5 K N 0.837 121.388 120.400 0.251 0.000 2.156 5 K HA 0.205 4.525 4.320 0.000 0.000 0.250 5 K C -0.129 176.596 176.600 0.208 0.000 0.955 5 K CA -0.347 56.060 56.287 0.201 0.000 0.855 5 K CB 1.770 34.377 32.500 0.178 0.000 1.101 5 K HN -0.223 nan 8.250 nan 0.000 0.434 6 T N 2.045 116.658 114.554 0.099 0.000 2.837 6 T HA 0.627 4.977 4.350 0.000 0.000 0.285 6 T C -0.996 173.704 174.700 0.000 0.000 0.984 6 T CA -0.510 61.557 62.100 -0.056 0.000 1.049 6 T CB -0.002 68.838 68.868 -0.046 0.000 0.947 6 T HN 0.470 nan 8.240 nan 0.000 0.472 7 F N 0.375 120.216 119.950 -0.181 0.000 2.807 7 F HA 0.686 5.214 4.527 0.000 0.000 0.316 7 F C -0.702 174.951 175.800 -0.244 0.000 1.162 7 F CA -1.054 56.808 58.000 -0.230 0.000 0.910 7 F CB 0.837 39.637 39.000 -0.333 0.000 1.314 7 F HN 0.641 nan 8.300 nan 0.000 0.454 8 T N -1.129 113.461 114.554 0.061 0.000 2.916 8 T HA 0.534 4.884 4.350 0.000 0.000 0.292 8 T C 0.414 175.174 174.700 0.100 0.000 1.064 8 T CA -0.917 61.209 62.100 0.042 0.000 1.011 8 T CB 1.747 70.632 68.868 0.029 0.000 1.152 8 T HN 0.866 nan 8.240 nan 0.000 0.510 9 L N 0.289 121.581 121.223 0.115 0.000 2.131 9 L HA -0.032 4.308 4.340 0.000 0.000 0.210 9 L C 2.955 179.835 176.870 0.016 0.000 1.092 9 L CA 1.590 56.470 54.840 0.067 0.000 0.759 9 L CB -0.460 41.676 42.059 0.127 0.000 0.903 9 L HN 0.889 nan 8.230 nan 0.000 0.435 10 E N 0.683 120.899 120.200 0.026 0.000 2.077 10 E HA -0.233 4.117 4.350 0.000 0.000 0.193 10 E C 1.798 178.390 176.600 -0.012 0.000 0.989 10 E CA 1.547 57.951 56.400 0.007 0.000 0.800 10 E CB 0.019 29.726 29.700 0.011 0.000 0.746 10 E HN 0.595 nan 8.360 nan 0.000 0.452 11 N N 0.172 118.866 118.700 -0.009 0.000 2.084 11 N HA -0.153 4.587 4.740 0.000 0.000 0.190 11 N C 2.054 177.524 175.510 -0.067 0.000 1.030 11 N CA 1.111 54.146 53.050 -0.026 0.000 0.849 11 N CB -0.070 38.416 38.487 -0.002 0.000 1.012 11 N HN 0.140 nan 8.380 nan 0.000 0.423 12 L N 1.002 122.161 121.223 -0.106 0.000 2.046 12 L HA -0.148 4.192 4.340 0.000 0.000 0.208 12 L C 1.862 178.660 176.870 -0.121 0.000 1.077 12 L CA 0.946 55.680 54.840 -0.176 0.000 0.747 12 L CB -0.522 41.369 42.059 -0.279 0.000 0.896 12 L HN 0.289 nan 8.230 nan 0.000 0.432 13 N N -0.146 118.507 118.700 -0.079 0.000 2.244 13 N HA -0.200 4.540 4.740 0.000 0.000 0.183 13 N C 1.904 177.385 175.510 -0.048 0.000 1.016 13 N CA 0.976 53.992 53.050 -0.056 0.000 0.866 13 N CB -0.049 38.418 38.487 -0.033 0.000 0.980 13 N HN 0.323 nan 8.380 nan 0.000 0.430 14 Q N 1.341 121.114 119.800 -0.045 0.000 2.079 14 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 14 Q C 1.971 177.943 176.000 -0.046 0.000 0.974 14 Q CA 0.928 56.709 55.803 -0.037 0.000 0.840 14 Q CB -0.519 28.201 28.738 -0.031 0.000 0.898 14 Q HN 0.261 nan 8.270 nan 0.000 0.430 15 L N -0.285 120.900 121.223 -0.063 0.000 2.079 15 L HA -0.120 4.220 4.340 0.000 0.000 0.210 15 L C 1.780 178.609 176.870 -0.067 0.000 1.081 15 L CA 1.828 56.625 54.840 -0.071 0.000 0.752 15 L CB -0.693 41.306 42.059 -0.100 0.000 0.896 15 L HN 0.398 nan 8.230 nan 0.000 0.433 16 C N -0.150 119.108 119.300 -0.071 0.000 2.626 16 C HA 0.194 4.654 4.460 0.000 0.000 0.266 16 C C 1.645 176.610 174.990 -0.041 0.000 1.317 16 C CA 0.028 59.009 59.018 -0.061 0.000 1.716 16 C CB -1.998 25.700 27.740 -0.069 0.000 1.819 16 C HN 0.694 nan 8.230 nan 0.000 0.578 17 S N 1.468 117.146 115.700 -0.036 0.000 2.576 17 S HA 0.099 4.569 4.470 0.000 0.000 0.272 17 S C 0.393 174.981 174.600 -0.020 0.000 1.352 17 S CA 0.088 58.274 58.200 -0.023 0.000 1.021 17 S CB -0.072 63.116 63.200 -0.021 0.000 0.887 17 S HN 0.547 nan 8.310 nan 0.000 0.542 18 N N -0.103 118.590 118.700 -0.011 0.000 2.714 18 N HA -0.213 4.527 4.740 0.000 0.000 0.252 18 N C -0.311 175.185 175.510 -0.024 0.000 1.014 18 N CA 1.030 54.072 53.050 -0.013 0.000 0.735 18 N CB -1.464 37.012 38.487 -0.018 0.000 0.924 18 N HN 1.116 nan 8.380 nan 0.000 0.540 19 S N -2.427 113.263 115.700 -0.016 0.000 2.819 19 S HA 0.825 5.295 4.470 0.000 0.000 0.299 19 S C 1.133 175.731 174.600 -0.004 0.000 1.192 19 S CA -0.298 57.886 58.200 -0.027 0.000 0.847 19 S CB 0.786 63.968 63.200 -0.031 0.000 1.224 19 S HN 0.399 nan 8.310 nan 0.000 0.537 20 A N 0.495 123.308 122.820 -0.012 0.000 2.019 20 A HA 0.102 4.423 4.320 0.000 0.000 0.219 20 A C 2.004 179.612 177.584 0.040 0.000 1.164 20 A CA 1.834 53.885 52.037 0.022 0.000 0.644 20 A CB -1.323 17.673 19.000 -0.006 0.000 0.805 20 A HN 0.854 nan 8.150 nan 0.000 0.449 21 V N 0.867 120.784 119.914 0.005 0.000 2.261 21 V HA -0.254 3.866 4.120 0.000 0.000 0.246 21 V C 2.993 179.086 176.094 -0.002 0.000 1.047 21 V CA 2.461 64.755 62.300 -0.010 0.000 1.015 21 V CB -1.063 30.741 31.823 -0.032 0.000 0.642 21 V HN 0.793 nan 8.190 nan 0.000 0.446 22 S N -0.534 115.172 115.700 0.008 0.000 2.428 22 S HA -0.259 4.211 4.470 0.000 0.000 0.230 22 S C 1.930 176.549 174.600 0.031 0.000 1.014 22 S CA 1.569 59.775 58.200 0.009 0.000 0.957 22 S CB -0.697 62.508 63.200 0.009 0.000 0.784 22 S HN 0.730 nan 8.310 nan 0.000 0.499 23 H N 1.566 120.608 119.070 -0.047 0.000 2.421 23 H HA 0.200 4.756 4.556 0.000 0.000 0.298 23 H C 1.490 176.779 175.328 -0.066 0.000 1.087 23 H CA 1.501 57.519 56.048 -0.050 0.000 1.330 23 H CB -0.351 29.383 29.762 -0.048 0.000 1.388 23 H HN 0.379 nan 8.280 nan 0.000 0.526 24 L N -0.850 120.334 121.223 -0.065 0.000 2.591 24 L HA 0.167 4.507 4.340 0.000 0.000 0.228 24 L C 1.475 178.273 176.870 -0.121 0.000 1.133 24 L CA 0.473 55.236 54.840 -0.128 0.000 0.880 24 L CB 0.061 42.079 42.059 -0.070 0.000 1.033 24 L HN 0.590 nan 8.230 nan 0.000 0.450 25 G N 0.973 109.713 108.800 -0.100 0.000 2.153 25 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 25 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 25 G C 0.287 175.156 174.900 -0.052 0.000 0.994 25 G CA -0.072 44.980 45.100 -0.079 0.000 0.698 25 G HN 0.331 nan 8.290 nan 0.000 0.521 26 I N 0.503 121.047 120.570 -0.043 0.000 2.588 26 I HA 0.363 4.533 4.170 0.000 0.000 0.283 26 I C 0.608 176.709 176.117 -0.026 0.000 1.119 26 I CA 0.150 61.431 61.300 -0.032 0.000 1.419 26 I CB 1.224 39.205 38.000 -0.031 0.000 1.394 26 I HN 0.264 nan 8.210 nan 0.000 0.562 27 E N 6.851 127.041 120.200 -0.017 0.000 2.246 27 E HA 0.314 4.664 4.350 0.000 0.000 0.266 27 E C -1.114 175.484 176.600 -0.002 0.000 0.880 27 E CA -0.864 55.529 56.400 -0.011 0.000 0.762 27 E CB 1.405 31.104 29.700 -0.002 0.000 1.180 27 E HN 0.361 nan 8.360 nan 0.000 0.416 28 I N 4.531 125.091 120.570 -0.016 0.000 2.505 28 I HA -0.022 4.148 4.170 0.000 0.000 0.287 28 I C 1.350 177.488 176.117 0.036 0.000 1.104 28 I CA 0.436 61.728 61.300 -0.012 0.000 1.387 28 I CB 0.168 38.123 38.000 -0.074 0.000 1.404 28 I HN 0.571 nan 8.210 nan 0.000 0.528 29 S N 4.186 119.933 115.700 0.079 0.000 2.497 29 S HA 0.572 5.042 4.470 0.000 0.000 0.218 29 S C 0.635 175.335 174.600 0.166 0.000 1.023 29 S CA 0.248 58.513 58.200 0.108 0.000 0.913 29 S CB 0.663 63.921 63.200 0.098 0.000 0.800 29 S HN 0.829 nan 8.310 nan 0.000 0.505 30 A N 0.620 123.584 122.820 0.240 0.000 2.567 30 A HA 0.648 4.968 4.320 0.000 0.000 0.291 30 A C -1.550 176.224 177.584 0.317 0.000 1.048 30 A CA -0.925 51.283 52.037 0.285 0.000 0.661 30 A CB 0.353 19.554 19.000 0.335 0.000 1.288 30 A HN 1.040 nan 8.150 nan 0.000 0.424 31 F N -1.255 118.562 119.950 -0.221 0.000 2.668 31 F HA 0.911 5.438 4.527 0.000 0.000 0.309 31 F C 0.080 175.229 175.800 -1.085 0.000 1.117 31 F CA -0.232 57.358 58.000 -0.683 0.000 0.951 31 F CB 0.916 39.723 39.000 -0.321 0.000 1.323 31 F HN 1.244 nan 8.300 nan 0.000 0.451 32 G N 0.296 108.185 108.800 -1.518 0.000 3.251 32 G HA2 0.408 4.368 3.960 0.000 0.000 0.248 32 G HA3 0.408 4.368 3.960 0.000 0.000 0.248 32 G C -0.386 174.409 174.900 -0.174 0.000 1.320 32 G CA -0.667 43.808 45.100 -1.042 0.000 0.982 32 G HN 0.748 nan 8.290 nan 0.000 0.575 33 E N -0.280 119.885 120.200 -0.058 0.000 2.150 33 E HA -0.064 4.286 4.350 0.000 0.000 0.193 33 E C 0.303 176.816 176.600 -0.144 0.000 0.985 33 E CA 1.507 57.929 56.400 0.037 0.000 0.814 33 E CB 0.162 29.874 29.700 0.020 0.000 0.752 33 E HN 0.553 nan 8.360 nan 0.000 0.466 34 D N -1.164 119.205 120.400 -0.052 0.000 2.692 34 D HA 0.042 4.682 4.640 0.000 0.000 0.290 34 D C -0.302 176.154 176.300 0.259 0.000 1.455 34 D CA -0.539 53.419 54.000 -0.070 0.000 0.796 34 D CB -0.577 40.221 40.800 -0.004 0.000 1.131 34 D HN 0.213 nan 8.370 nan 0.000 0.467 35 W N -0.227 121.310 121.300 0.395 0.000 3.153 35 W HA 0.686 5.346 4.660 -0.000 0.000 0.316 35 W C -2.287 174.611 176.519 0.632 0.000 1.255 35 W CA -1.351 56.274 57.345 0.467 0.000 1.192 35 W CB 0.433 30.062 29.460 0.283 0.000 1.400 35 W HN -0.110 nan 8.180 nan 0.000 0.568 36 I N 1.196 122.238 120.570 0.786 0.000 2.827 36 I HA 0.452 4.622 4.170 0.000 0.000 0.298 36 I C -1.137 175.284 176.117 0.506 0.000 1.235 36 I CA -0.463 61.135 61.300 0.496 0.000 1.021 36 I CB 2.685 40.783 38.000 0.163 0.000 1.259 36 I HN 0.592 nan 8.210 nan 0.000 0.427 37 E N 4.775 125.236 120.200 0.436 0.000 2.336 37 E HA 0.821 5.171 4.350 0.000 0.000 0.267 37 E C -1.428 175.269 176.600 0.162 0.000 0.906 37 E CA -1.129 55.452 56.400 0.302 0.000 0.781 37 E CB 2.353 32.257 29.700 0.339 0.000 1.261 37 E HN 0.637 nan 8.360 nan 0.000 0.436 38 A N 0.931 123.812 122.820 0.103 0.000 2.449 38 A HA 0.687 5.007 4.320 0.000 0.000 0.302 38 A C -0.376 177.236 177.584 0.046 0.000 1.048 38 A CA -0.653 51.415 52.037 0.052 0.000 0.708 38 A CB 1.520 20.528 19.000 0.013 0.000 1.274 38 A HN 0.587 nan 8.150 nan 0.000 0.410 42 V N 2.123 122.010 119.914 -0.045 0.000 2.257 42 V HA 0.485 4.605 4.120 0.000 0.000 0.269 42 V C -0.140 175.925 176.094 -0.048 0.000 1.040 42 V CA 0.106 62.378 62.300 -0.047 0.000 0.813 42 V CB 0.359 32.164 31.823 -0.030 0.000 1.065 42 V HN 0.872 nan 8.190 nan 0.000 0.457 43 D N 0.984 121.338 120.400 -0.077 0.000 2.895 43 D HA 0.185 4.825 4.640 0.000 0.000 0.320 43 D C 1.206 177.453 176.300 -0.089 0.000 1.249 43 D CA -0.505 53.458 54.000 -0.062 0.000 0.997 43 D CB 0.353 41.108 40.800 -0.074 0.000 1.430 43 D HN 0.304 nan 8.370 nan 0.000 0.558 44 H N -0.236 118.801 119.070 -0.056 0.000 2.518 44 H HA 0.038 4.594 4.556 0.000 0.000 0.292 44 H C 0.987 176.271 175.328 -0.074 0.000 1.068 44 H CA 1.032 57.044 56.048 -0.059 0.000 1.275 44 H CB -0.026 29.707 29.762 -0.047 0.000 1.375 44 H HN 0.284 nan 8.280 nan 0.000 0.563 45 R N 0.896 121.052 120.500 -0.575 0.000 2.153 45 R HA 0.026 4.366 4.340 0.000 0.000 0.218 45 R C 0.953 177.110 176.300 -0.238 0.000 1.072 45 R CA 1.199 57.047 56.100 -0.420 0.000 0.990 45 R CB 0.269 30.280 30.300 -0.482 0.000 0.889 45 R HN 0.534 nan 8.270 nan 0.000 0.452 49 P HA -0.115 nan 4.420 nan 0.000 0.226 49 P C 0.329 177.618 177.300 -0.019 0.000 1.146 49 P CA 1.401 64.451 63.100 -0.083 0.000 0.773 49 P CB -0.055 31.685 31.700 0.065 0.000 0.772 50 F N -2.412 117.543 119.950 0.007 0.000 2.639 50 F HA 0.678 5.205 4.527 0.000 0.000 0.300 50 F C 1.344 177.145 175.800 0.002 0.000 1.109 50 F CA -0.507 57.493 58.000 0.001 0.000 1.335 50 F CB -0.664 38.331 39.000 -0.009 0.000 1.014 50 F HN 0.020 nan 8.300 nan 0.000 0.537 51 G N 0.523 109.274 108.800 -0.081 0.000 2.175 51 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 51 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 51 G C -0.099 174.771 174.900 -0.049 0.000 0.982 51 G CA -0.030 45.051 45.100 -0.031 0.000 0.641 51 G HN 0.918 nan 8.290 nan 0.000 0.527 52 V N -2.079 117.753 119.914 -0.138 0.000 2.960 52 V HA 0.895 5.015 4.120 0.000 0.000 0.315 52 V C 0.717 176.723 176.094 -0.147 0.000 1.087 52 V CA -1.317 60.932 62.300 -0.085 0.000 0.982 52 V CB 1.872 33.702 31.823 0.012 0.000 1.039 52 V HN 1.104 nan 8.190 nan 0.000 0.437 53 L N 2.928 124.100 121.223 -0.085 0.000 2.578 53 L HA 0.210 4.550 4.340 0.000 0.000 0.279 53 L C 0.374 177.185 176.870 -0.099 0.000 1.227 53 L CA 0.752 55.547 54.840 -0.074 0.000 0.900 53 L CB -0.400 41.630 42.059 -0.048 0.000 1.144 53 L HN 1.009 nan 8.230 nan 0.000 0.496 54 H N 4.375 123.337 119.070 -0.180 0.000 2.878 54 H HA 0.130 4.686 4.556 0.000 0.000 0.290 54 H C 1.133 176.341 175.328 -0.199 0.000 1.065 54 H CA 0.650 56.585 56.048 -0.189 0.000 1.477 54 H CB 1.207 30.877 29.762 -0.152 0.000 1.484 54 H HN 0.886 nan 8.280 nan 0.000 0.504 55 G N 3.753 112.378 108.800 -0.291 0.000 2.469 55 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 55 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 55 G C 1.668 176.553 174.900 -0.024 0.000 1.136 55 G CA 0.621 45.377 45.100 -0.574 0.000 0.759 55 G HN 0.705 nan 8.290 nan 0.000 0.562 56 G N 0.276 109.273 108.800 0.329 0.000 2.418 56 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 56 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 56 G C 1.737 176.725 174.900 0.147 0.000 1.158 56 G CA 1.124 46.408 45.100 0.307 0.000 0.771 56 G HN 0.333 nan 8.290 nan 0.000 0.545 57 V N 1.109 121.078 119.914 0.092 0.000 2.515 57 V HA -0.155 3.965 4.120 0.000 0.000 0.250 57 V C 3.048 179.155 176.094 0.021 0.000 1.058 57 V CA 2.016 64.298 62.300 -0.031 0.000 1.064 57 V CB -0.316 31.444 31.823 -0.105 0.000 0.675 57 V HN 0.338 nan 8.190 nan 0.000 0.461 58 S N 0.004 115.737 115.700 0.055 0.000 2.382 58 S HA -0.150 4.320 4.470 0.000 0.000 0.228 58 S C 2.015 176.670 174.600 0.091 0.000 1.027 58 S CA 1.432 59.670 58.200 0.064 0.000 0.991 58 S CB -0.152 63.095 63.200 0.079 0.000 0.823 58 S HN 0.423 nan 8.310 nan 0.000 0.469 59 V N 1.971 121.962 119.914 0.129 0.000 2.427 59 V HA -0.159 3.961 4.120 0.000 0.000 0.248 59 V C 2.617 178.746 176.094 0.058 0.000 1.051 59 V CA 1.512 63.877 62.300 0.109 0.000 1.048 59 V CB -1.230 30.672 31.823 0.132 0.000 0.666 59 V HN 0.526 nan 8.190 nan 0.000 0.456 60 A N 0.244 123.087 122.820 0.038 0.000 1.883 60 A HA -0.225 4.095 4.320 0.000 0.000 0.217 60 A C 2.183 179.768 177.584 0.001 0.000 1.186 60 A CA 2.231 54.273 52.037 0.009 0.000 0.624 60 A CB -0.612 18.380 19.000 -0.013 0.000 0.822 60 A HN 0.474 nan 8.150 nan 0.000 0.444 61 L N -0.249 120.978 121.223 0.006 0.000 2.046 61 L HA -0.055 4.285 4.340 0.000 0.000 0.208 61 L C 2.614 179.488 176.870 0.007 0.000 1.077 61 L CA 2.297 57.137 54.840 0.001 0.000 0.747 61 L CB -0.856 41.208 42.059 0.008 0.000 0.896 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 A N -0.651 122.185 122.820 0.027 0.000 1.883 62 A HA -0.288 4.032 4.320 0.000 0.000 0.217 62 A C 2.349 179.939 177.584 0.010 0.000 1.186 62 A CA 1.897 53.955 52.037 0.034 0.000 0.624 62 A CB -0.833 18.201 19.000 0.057 0.000 0.822 62 A HN 0.631 nan 8.150 nan 0.000 0.444 63 E N -0.973 119.230 120.200 0.006 0.000 2.106 63 E HA -0.136 4.214 4.350 0.000 0.000 0.192 63 E C 1.972 178.541 176.600 -0.052 0.000 0.984 63 E CA 1.528 57.919 56.400 -0.015 0.000 0.806 63 E CB -0.136 29.561 29.700 -0.004 0.000 0.750 63 E HN 0.579 nan 8.360 nan 0.000 0.458 64 T N 1.010 115.536 114.554 -0.048 0.000 2.643 64 T HA -0.182 4.168 4.350 0.000 0.000 0.264 64 T C 1.796 176.431 174.700 -0.108 0.000 1.045 64 T CA 1.366 63.423 62.100 -0.071 0.000 1.155 64 T CB -0.268 68.567 68.868 -0.055 0.000 0.863 64 T HN 0.154 nan 8.240 nan 0.000 0.420 65 I N 1.295 121.812 120.570 -0.089 0.000 2.394 65 I HA 0.059 4.229 4.170 0.000 0.000 0.251 65 I C 2.393 178.386 176.117 -0.206 0.000 1.136 65 I CA 0.999 62.230 61.300 -0.115 0.000 1.425 65 I CB -0.818 37.160 38.000 -0.036 0.000 1.079 65 I HN 0.263 nan 8.210 nan 0.000 0.425 66 G N -1.017 107.667 108.800 -0.194 0.000 2.402 66 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 66 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 66 G C 1.689 176.255 174.900 -0.557 0.000 1.162 66 G CA 0.826 45.709 45.100 -0.362 0.000 0.777 66 G HN 0.438 nan 8.290 nan 0.000 0.539 67 S N 0.207 115.722 115.700 -0.308 0.000 2.383 67 S HA -0.061 4.409 4.470 0.000 0.000 0.227 67 S C 2.137 176.566 174.600 -0.285 0.000 1.026 67 S CA 0.917 58.965 58.200 -0.254 0.000 0.981 67 S CB -0.213 62.903 63.200 -0.140 0.000 0.818 67 S HN 0.242 nan 8.310 nan 0.000 0.472 68 L N 2.151 123.201 121.223 -0.288 0.000 2.017 68 L HA 0.033 4.373 4.340 0.000 0.000 0.208 68 L C 2.370 179.023 176.870 -0.361 0.000 1.073 68 L CA 1.902 56.563 54.840 -0.297 0.000 0.745 68 L CB -1.143 40.743 42.059 -0.289 0.000 0.894 68 L HN 0.237 nan 8.230 nan 0.000 0.432 69 A N -0.493 122.048 122.820 -0.465 0.000 1.908 69 A HA -0.125 4.195 4.320 0.000 0.000 0.218 69 A C 2.344 179.727 177.584 -0.336 0.000 1.181 69 A CA 1.734 53.503 52.037 -0.448 0.000 0.627 69 A CB -1.638 16.856 19.000 -0.845 0.000 0.818 69 A HN 0.547 nan 8.150 nan 0.000 0.445 70 G N -0.078 108.367 108.800 -0.592 0.000 2.418 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 70 G C 1.977 176.928 174.900 0.084 0.000 1.158 70 G CA 1.835 46.913 45.100 -0.037 0.000 0.771 70 G HN 0.890 nan 8.290 nan 0.000 0.545 71 S N 0.562 116.239 115.700 -0.039 0.000 2.402 71 S HA 0.048 4.518 4.470 0.000 0.000 0.229 71 S C 2.244 176.858 174.600 0.025 0.000 1.021 71 S CA 0.869 59.062 58.200 -0.013 0.000 0.974 71 S CB -0.342 62.813 63.200 -0.075 0.000 0.800 71 S HN 0.271 nan 8.310 nan 0.000 0.484 72 L N 0.382 121.614 121.223 0.014 0.000 2.465 72 L HA 0.084 4.424 4.340 0.000 0.000 0.224 72 L C 1.602 178.696 176.870 0.373 0.000 1.145 72 L CA 0.221 55.117 54.840 0.095 0.000 0.834 72 L CB -0.471 41.483 42.059 -0.174 0.000 0.944 72 L HN 0.449 nan 8.230 nan 0.000 0.451 73 C N -0.018 119.496 119.300 0.356 0.000 2.673 73 C HA 0.304 4.764 4.460 0.000 0.000 0.274 73 C C 0.954 176.061 174.990 0.196 0.000 1.276 73 C CA -0.539 58.668 59.018 0.315 0.000 1.701 73 C CB -1.146 26.797 27.740 0.338 0.000 1.836 73 C HN 0.195 nan 8.230 nan 0.000 0.596 74 L N 0.613 121.934 121.223 0.164 0.000 2.330 74 L HA 0.406 4.746 4.340 0.000 0.000 0.271 74 L C 0.095 177.022 176.870 0.094 0.000 1.013 74 L CA -0.472 54.434 54.840 0.110 0.000 0.816 74 L CB 1.186 43.298 42.059 0.088 0.000 1.287 74 L HN 0.163 nan 8.230 nan 0.000 0.435 75 E N 0.983 121.225 120.200 0.071 0.000 2.409 75 E HA 0.060 4.410 4.350 0.000 0.000 0.257 75 E C -0.556 176.073 176.600 0.049 0.000 1.150 75 E CA -0.587 55.848 56.400 0.059 0.000 0.942 75 E CB 0.517 30.244 29.700 0.044 0.000 0.979 75 E HN 0.336 nan 8.360 nan 0.000 0.447 76 E N 0.111 120.336 120.200 0.042 0.000 2.437 76 E HA 0.018 4.368 4.350 0.000 0.000 0.263 76 E C 0.906 177.521 176.600 0.024 0.000 1.030 76 E CA 1.002 57.420 56.400 0.031 0.000 0.934 76 E CB 0.755 30.471 29.700 0.026 0.000 0.943 76 E HN 0.839 nan 8.360 nan 0.000 0.444 77 G N 2.277 111.087 108.800 0.017 0.000 2.195 77 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 77 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 77 G C 0.200 175.108 174.900 0.015 0.000 0.984 77 G CA 0.455 45.563 45.100 0.013 0.000 0.633 77 G HN 0.390 nan 8.290 nan 0.000 0.525 78 K N -0.057 120.355 120.400 0.020 0.000 2.375 78 K HA 0.725 5.045 4.320 0.000 0.000 0.249 78 K C -0.443 176.170 176.600 0.021 0.000 0.942 78 K CA -0.202 56.099 56.287 0.023 0.000 0.806 78 K CB 2.445 34.964 32.500 0.032 0.000 1.227 78 K HN 0.123 nan 8.250 nan 0.000 0.430 79 T N -0.160 114.404 114.554 0.017 0.000 2.654 79 T HA 0.620 4.970 4.350 0.000 0.000 0.289 79 T C -1.507 173.203 174.700 0.017 0.000 1.062 79 T CA -0.607 61.499 62.100 0.009 0.000 1.041 79 T CB 1.370 70.234 68.868 -0.008 0.000 1.417 79 T HN 0.380 nan 8.240 nan 0.000 0.510 80 V N -0.534 119.384 119.914 0.006 0.000 3.046 80 V HA 0.991 5.111 4.120 0.000 0.000 0.316 80 V C -1.230 174.865 176.094 0.002 0.000 1.104 80 V CA -0.736 61.574 62.300 0.015 0.000 1.006 80 V CB 1.640 33.477 31.823 0.022 0.000 1.058 80 V HN 0.664 nan 8.190 nan 0.000 0.440 81 V N 1.234 121.156 119.914 0.012 0.000 2.638 81 V HA 0.733 4.853 4.120 0.000 0.000 0.306 81 V C 0.769 176.872 176.094 0.015 0.000 1.052 81 V CA 0.049 62.353 62.300 0.006 0.000 0.885 81 V CB 1.664 33.492 31.823 0.009 0.000 0.999 81 V HN 1.348 nan 8.190 nan 0.000 0.424 82 G N 2.763 111.567 108.800 0.007 0.000 2.361 82 G HA2 0.393 4.353 3.960 0.000 0.000 0.260 82 G HA3 0.393 4.353 3.960 0.000 0.000 0.260 82 G C 0.356 175.269 174.900 0.022 0.000 1.261 82 G CA -0.070 45.039 45.100 0.016 0.000 0.897 82 G HN 0.532 nan 8.290 nan 0.000 0.499 83 L N 1.376 122.618 121.223 0.032 0.000 2.262 83 L HA 0.306 4.646 4.340 0.000 0.000 0.197 83 L C 0.883 177.770 176.870 0.028 0.000 1.073 83 L CA 1.484 56.342 54.840 0.029 0.000 0.800 83 L CB -0.363 41.716 42.059 0.034 0.000 0.987 83 L HN 0.837 nan 8.230 nan 0.000 0.470 84 D N -2.435 117.985 120.400 0.035 0.000 2.622 84 D HA 0.490 5.130 4.640 0.000 0.000 0.255 84 D C -0.892 175.432 176.300 0.039 0.000 1.246 84 D CA -0.394 53.625 54.000 0.032 0.000 0.795 84 D CB 1.848 42.665 40.800 0.028 0.000 1.369 84 D HN -0.047 nan 8.370 nan 0.000 0.425 85 I N 0.094 120.685 120.570 0.035 0.000 2.842 85 I HA 0.588 4.758 4.170 0.000 0.000 0.297 85 I C -2.145 173.990 176.117 0.029 0.000 1.380 85 I CA -0.618 60.705 61.300 0.039 0.000 1.018 85 I CB 1.964 39.988 38.000 0.040 0.000 1.311 85 I HN 0.783 nan 8.210 nan 0.000 0.439 86 N N 5.400 124.115 118.700 0.025 0.000 2.455 86 N HA 0.941 5.681 4.740 0.000 0.000 0.278 86 N C -1.595 173.910 175.510 -0.009 0.000 1.291 86 N CA -0.512 52.541 53.050 0.004 0.000 0.780 86 N CB 2.331 40.818 38.487 0.000 0.000 1.520 86 N HN 0.820 nan 8.380 nan 0.000 0.486 87 A N 0.330 123.115 122.820 -0.058 0.000 2.594 87 A HA 0.651 4.971 4.320 0.000 0.000 0.296 87 A C -1.876 175.569 177.584 -0.232 0.000 1.061 87 A CA -0.833 51.143 52.037 -0.102 0.000 0.689 87 A CB 0.952 19.911 19.000 -0.068 0.000 1.280 87 A HN 0.740 nan 8.150 nan 0.000 0.406 88 N N 0.481 119.064 118.700 -0.195 0.000 2.372 88 N HA 0.554 5.294 4.740 0.000 0.000 0.285 88 N C -1.306 174.101 175.510 -0.171 0.000 1.008 88 N CA -0.343 52.582 53.050 -0.208 0.000 0.880 88 N CB 1.098 39.539 38.487 -0.077 0.000 1.239 88 N HN 0.711 nan 8.380 nan 0.000 0.484 89 H N 1.800 120.884 119.070 0.024 0.000 2.652 89 H HA 0.240 4.796 4.556 0.000 0.000 0.298 89 H C 0.693 176.034 175.328 0.021 0.000 1.076 89 H CA -0.467 55.596 56.048 0.025 0.000 1.360 89 H CB 1.356 31.134 29.762 0.026 0.000 1.421 89 H HN 0.412 nan 8.280 nan 0.000 0.464 90 L N 2.974 124.274 121.223 0.129 0.000 2.408 90 L HA 0.230 4.570 4.340 0.000 0.000 0.215 90 L C 0.709 177.618 176.870 0.064 0.000 1.081 90 L CA 0.362 55.247 54.840 0.074 0.000 0.840 90 L CB 0.063 42.153 42.059 0.051 0.000 1.002 90 L HN 0.569 nan 8.230 nan 0.000 0.468 91 R N -0.413 120.129 120.500 0.069 0.000 2.687 91 R HA 0.408 4.748 4.340 0.000 0.000 0.265 91 R C -3.136 173.190 176.300 0.044 0.000 1.048 91 R CA -1.350 54.779 56.100 0.049 0.000 0.884 91 R CB 0.437 30.759 30.300 0.036 0.000 1.258 91 R HN -0.313 nan 8.270 nan 0.000 0.469 92 P HA 0.212 nan 4.420 nan 0.000 0.274 92 P C -0.728 176.586 177.300 0.023 0.000 1.231 92 P CA -0.455 62.665 63.100 0.034 0.000 0.790 92 P CB 1.325 33.056 31.700 0.052 0.000 0.951 93 V N 3.993 123.913 119.914 0.010 0.000 2.525 93 V HA 0.357 4.477 4.120 0.000 0.000 0.299 93 V C 1.271 177.364 176.094 -0.001 0.000 1.034 93 V CA -0.581 61.721 62.300 0.005 0.000 0.863 93 V CB 1.747 33.569 31.823 -0.000 0.000 0.999 93 V HN 0.647 nan 8.190 nan 0.000 0.423 94 R N 1.666 122.168 120.500 0.004 0.000 2.476 94 R HA 0.350 4.690 4.340 0.000 0.000 0.276 94 R C 0.198 176.497 176.300 -0.001 0.000 0.941 94 R CA 0.183 56.284 56.100 0.002 0.000 1.088 94 R CB 0.827 31.136 30.300 0.014 0.000 1.216 94 R HN 0.695 nan 8.270 nan 0.000 0.533 95 S N -1.388 114.311 115.700 -0.001 0.000 2.588 95 S HA 0.663 5.133 4.470 0.000 0.000 0.269 95 S C 0.236 174.835 174.600 -0.003 0.000 1.157 95 S CA -0.242 57.957 58.200 -0.002 0.000 0.824 95 S CB 1.981 65.183 63.200 0.003 0.000 1.126 95 S HN 0.477 nan 8.310 nan 0.000 0.464 96 G N 1.503 110.301 108.800 -0.004 0.000 2.539 96 G HA2 -0.083 3.877 3.960 0.000 0.000 0.256 96 G HA3 -0.083 3.877 3.960 0.000 0.000 0.256 96 G C -0.680 174.215 174.900 -0.009 0.000 1.233 96 G CA 0.262 45.359 45.100 -0.004 0.000 0.936 96 G HN 1.574 nan 8.290 nan 0.000 0.571 97 K N -1.008 119.389 120.400 -0.005 0.000 2.395 97 K HA 0.801 5.121 4.320 0.000 0.000 0.247 97 K C -0.163 176.437 176.600 -0.001 0.000 0.973 97 K CA -0.566 55.717 56.287 -0.007 0.000 0.828 97 K CB 2.700 35.197 32.500 -0.005 0.000 1.272 97 K HN 1.521 nan 8.250 nan 0.000 0.439 98 V N -1.756 118.158 119.914 0.000 0.000 2.850 98 V HA 0.626 4.746 4.120 0.000 0.000 0.315 98 V C -0.699 175.404 176.094 0.015 0.000 1.064 98 V CA -0.509 61.796 62.300 0.008 0.000 0.979 98 V CB 1.609 33.437 31.823 0.009 0.000 1.039 98 V HN 0.853 nan 8.190 nan 0.000 0.452 99 T N 2.943 117.509 114.554 0.020 0.000 2.809 99 T HA 0.765 5.115 4.350 0.000 0.000 0.284 99 T C -0.135 174.588 174.700 0.039 0.000 0.992 99 T CA 0.038 62.156 62.100 0.031 0.000 0.957 99 T CB 1.291 70.176 68.868 0.028 0.000 0.942 99 T HN 1.320 nan 8.240 nan 0.000 0.439 100 A N 3.598 126.450 122.820 0.053 0.000 2.288 100 A HA 0.741 5.061 4.320 0.000 0.000 0.320 100 A C 0.045 177.689 177.584 0.100 0.000 1.217 100 A CA -0.773 51.303 52.037 0.065 0.000 0.840 100 A CB 0.631 19.665 19.000 0.056 0.000 1.179 100 A HN 0.786 nan 8.150 nan 0.000 0.504 101 R N 2.557 123.122 120.500 0.109 0.000 2.387 101 R HA 0.631 4.971 4.340 0.000 0.000 0.314 101 R C -0.563 175.868 176.300 0.219 0.000 0.958 101 R CA -0.291 55.914 56.100 0.174 0.000 0.846 101 R CB 1.292 31.644 30.300 0.087 0.000 1.147 101 R HN 0.803 nan 8.270 nan 0.000 0.447 102 A N 3.071 126.073 122.820 0.303 0.000 2.292 102 A HA 0.513 4.833 4.320 0.000 0.000 0.319 102 A C -0.532 177.403 177.584 0.586 0.000 1.206 102 A CA -0.507 51.754 52.037 0.373 0.000 0.835 102 A CB 1.109 20.231 19.000 0.205 0.000 1.164 102 A HN 0.804 nan 8.150 nan 0.000 0.505 103 T N 0.921 115.817 114.554 0.571 0.000 2.893 103 T HA 0.773 5.123 4.350 0.000 0.000 0.293 103 T C -3.157 171.616 174.700 0.122 0.000 1.027 103 T CA -1.978 60.371 62.100 0.415 0.000 0.988 103 T CB 2.115 71.120 68.868 0.227 0.000 1.043 103 T HN 0.425 nan 8.240 nan 0.000 0.461 104 P HA 0.407 nan 4.420 nan 0.000 0.278 104 P C 0.135 177.162 177.300 -0.455 0.000 1.238 104 P CA -0.611 61.902 63.100 -0.980 0.000 0.794 104 P CB 1.488 32.516 31.700 -1.121 0.000 0.955 105 I N 0.530 120.842 120.570 -0.430 0.000 3.300 105 I HA 0.170 4.340 4.170 0.000 0.000 0.279 105 I C 1.022 177.008 176.117 -0.219 0.000 1.172 105 I CA 0.628 61.794 61.300 -0.224 0.000 1.431 105 I CB 0.217 38.136 38.000 -0.136 0.000 1.240 105 I HN 0.433 nan 8.210 nan 0.000 0.453 106 N N 0.971 119.507 118.700 -0.273 0.000 2.554 106 N HA 0.299 5.039 4.740 0.000 0.000 0.271 106 N C -1.793 173.588 175.510 -0.216 0.000 1.081 106 N CA -0.318 52.614 53.050 -0.198 0.000 0.994 106 N CB 1.975 40.392 38.487 -0.116 0.000 1.641 106 N HN -0.032 nan 8.380 nan 0.000 0.511 107 L N 2.744 123.863 121.223 -0.174 0.000 2.318 107 L HA 0.571 4.911 4.340 0.000 0.000 0.277 107 L C 1.053 177.894 176.870 -0.049 0.000 1.008 107 L CA -0.680 54.094 54.840 -0.111 0.000 0.846 107 L CB 1.508 43.500 42.059 -0.111 0.000 1.220 107 L HN 0.537 nan 8.230 nan 0.000 0.423 108 G N 1.675 110.463 108.800 -0.020 0.000 2.613 108 G HA2 0.424 4.384 3.960 0.000 0.000 0.303 108 G HA3 0.424 4.384 3.960 0.000 0.000 0.303 108 G C 0.553 175.460 174.900 0.012 0.000 1.312 108 G CA -0.552 44.544 45.100 -0.007 0.000 1.036 108 G HN 0.615 nan 8.290 nan 0.000 0.513 109 R N -0.653 119.854 120.500 0.011 0.000 2.115 109 R HA 0.022 4.362 4.340 0.000 0.000 0.226 109 R C 1.338 177.652 176.300 0.024 0.000 1.100 109 R CA 1.040 57.151 56.100 0.017 0.000 0.980 109 R CB 0.124 30.431 30.300 0.012 0.000 0.875 109 R HN 0.389 nan 8.270 nan 0.000 0.445 110 N N -0.819 117.895 118.700 0.022 0.000 2.382 110 N HA 0.137 4.877 4.740 0.000 0.000 0.200 110 N C -0.116 175.415 175.510 0.034 0.000 1.122 110 N CA 0.407 53.473 53.050 0.026 0.000 0.870 110 N CB 1.307 39.805 38.487 0.019 0.000 1.176 110 N HN -0.036 nan 8.380 nan 0.000 0.474 111 I N 1.439 122.028 120.570 0.033 0.000 2.647 111 I HA 0.348 4.518 4.170 0.000 0.000 0.295 111 I C -0.423 175.723 176.117 0.048 0.000 1.078 111 I CA -0.394 60.932 61.300 0.043 0.000 1.048 111 I CB 2.177 40.195 38.000 0.030 0.000 1.239 111 I HN -0.162 nan 8.210 nan 0.000 0.421 112 Q N 3.454 123.306 119.800 0.087 0.000 2.375 112 Q HA 0.723 5.063 4.340 0.000 0.000 0.271 112 Q C -1.361 174.701 176.000 0.104 0.000 1.074 112 Q CA -0.829 55.031 55.803 0.094 0.000 0.808 112 Q CB 3.580 32.476 28.738 0.264 0.000 1.327 112 Q HN 0.381 nan 8.270 nan 0.000 0.441 113 V N 1.620 121.510 119.914 -0.040 0.000 2.531 113 V HA 0.474 4.594 4.120 0.000 0.000 0.301 113 V C -1.323 174.683 176.094 -0.146 0.000 1.034 113 V CA -0.765 61.534 62.300 -0.002 0.000 0.865 113 V CB 0.997 32.802 31.823 -0.031 0.000 0.995 113 V HN 0.678 nan 8.190 nan 0.000 0.424 114 W N 2.304 123.622 121.300 0.029 0.000 2.689 114 W HA 0.634 5.294 4.660 0.000 0.000 0.340 114 W C -0.018 176.525 176.519 0.039 0.000 1.060 114 W CA -0.437 56.932 57.345 0.041 0.000 1.218 114 W CB 1.606 31.098 29.460 0.053 0.000 1.410 114 W HN 0.483 nan 8.180 nan 0.000 0.528 115 Q N 2.716 122.678 119.800 0.269 0.000 2.293 115 Q HA 0.650 4.990 4.340 0.000 0.000 0.261 115 Q C -1.418 174.720 176.000 0.230 0.000 0.960 115 Q CA -0.578 55.334 55.803 0.183 0.000 0.882 115 Q CB 1.103 29.904 28.738 0.105 0.000 1.275 115 Q HN 0.561 nan 8.270 nan 0.000 0.445 116 I N 3.667 124.336 120.570 0.165 0.000 2.468 116 I HA 0.268 4.438 4.170 0.000 0.000 0.284 116 I C -1.314 174.862 176.117 0.100 0.000 1.038 116 I CA -0.497 60.890 61.300 0.145 0.000 1.083 116 I CB 1.925 39.998 38.000 0.122 0.000 1.223 116 I HN 0.492 nan 8.210 nan 0.000 0.443 117 D N 6.975 127.428 120.400 0.089 0.000 2.217 117 D HA 0.594 5.234 4.640 0.000 0.000 0.243 117 D C -0.337 175.995 176.300 0.054 0.000 1.054 117 D CA -0.067 53.970 54.000 0.061 0.000 0.838 117 D CB 2.094 42.919 40.800 0.043 0.000 1.162 117 D HN 0.260 nan 8.370 nan 0.000 0.472 118 I N 2.349 122.949 120.570 0.050 0.000 2.378 118 I HA 0.427 4.597 4.170 0.000 0.000 0.291 118 I C 0.290 176.427 176.117 0.032 0.000 0.992 118 I CA -0.905 60.422 61.300 0.044 0.000 1.154 118 I CB 1.423 39.455 38.000 0.054 0.000 1.315 118 I HN 0.174 nan 8.210 nan 0.000 0.448 119 R N 2.755 123.268 120.500 0.021 0.000 2.854 119 R HA 0.715 5.055 4.340 0.000 0.000 0.271 119 R C -0.315 175.991 176.300 0.011 0.000 0.996 119 R CA -0.720 55.388 56.100 0.012 0.000 0.961 119 R CB 1.544 31.843 30.300 -0.001 0.000 1.182 119 R HN 0.624 nan 8.270 nan 0.000 0.479 120 T N -2.312 112.248 114.554 0.009 0.000 2.770 120 T HA 0.050 4.400 4.350 0.000 0.000 0.281 120 T C 1.135 175.837 174.700 0.004 0.000 0.981 120 T CA -0.224 61.881 62.100 0.007 0.000 0.955 120 T CB 0.891 69.763 68.868 0.008 0.000 1.060 120 T HN 0.826 nan 8.240 nan 0.000 0.531 121 E N -0.123 120.079 120.200 0.004 0.000 2.409 121 E HA -0.123 4.227 4.350 0.000 0.000 0.198 121 E C 0.928 177.529 176.600 0.001 0.000 1.024 121 E CA 0.686 57.088 56.400 0.003 0.000 0.861 121 E CB -0.084 29.618 29.700 0.003 0.000 0.788 121 E HN 0.616 nan 8.360 nan 0.000 0.521 122 E N 0.901 121.102 120.200 0.001 0.000 2.437 122 E HA 0.040 4.390 4.350 0.000 0.000 0.189 122 E C -0.305 176.294 176.600 -0.002 0.000 1.054 122 E CA -0.149 56.251 56.400 0.000 0.000 0.874 122 E CB -0.078 29.624 29.700 0.002 0.000 1.011 122 E HN 0.238 nan 8.360 nan 0.000 0.474 123 N N 1.360 120.057 118.700 -0.004 0.000 2.747 123 N HA -0.135 4.606 4.740 0.000 0.000 0.249 123 N C -0.890 174.617 175.510 -0.005 0.000 1.107 123 N CA 0.722 53.767 53.050 -0.009 0.000 0.707 123 N CB -0.473 38.005 38.487 -0.015 0.000 1.054 123 N HN 0.022 nan 8.380 nan 0.000 0.555 124 K N 0.470 120.871 120.400 0.001 0.000 2.156 124 K HA 0.338 4.658 4.320 0.000 0.000 0.271 124 K C -0.004 176.602 176.600 0.010 0.000 0.995 124 K CA -0.933 55.357 56.287 0.005 0.000 0.890 124 K CB 1.414 33.919 32.500 0.008 0.000 1.073 124 K HN 0.103 nan 8.250 nan 0.000 0.454 125 L N 3.737 124.967 121.223 0.011 0.000 2.418 125 L HA 0.002 4.342 4.340 0.000 0.000 0.274 125 L C 0.977 177.864 176.870 0.029 0.000 1.135 125 L CA 0.280 55.131 54.840 0.018 0.000 0.870 125 L CB 0.044 42.112 42.059 0.016 0.000 1.154 125 L HN 0.851 nan 8.230 nan 0.000 0.462 126 C N 1.935 121.258 119.300 0.038 0.000 3.188 126 C HA 0.527 4.987 4.460 0.000 0.000 0.315 126 C C 0.598 175.638 174.990 0.083 0.000 1.285 126 C CA -0.643 58.406 59.018 0.052 0.000 1.729 126 C CB -0.976 26.789 27.740 0.042 0.000 2.257 126 C HN 0.817 nan 8.230 nan 0.000 0.645 127 C N 1.724 121.072 119.300 0.080 0.000 3.113 127 C HA 0.707 5.167 4.460 0.000 0.000 0.376 127 C C -0.981 174.050 174.990 0.067 0.000 1.077 127 C CA -0.056 59.024 59.018 0.104 0.000 1.253 127 C CB 0.888 28.723 27.740 0.160 0.000 1.637 127 C HN 0.877 nan 8.230 nan 0.000 0.535 128 V N 2.944 122.886 119.914 0.047 0.000 2.656 128 V HA 0.964 5.084 4.120 0.000 0.000 0.307 128 V C -0.330 175.782 176.094 0.029 0.000 1.051 128 V CA -0.142 62.180 62.300 0.037 0.000 0.893 128 V CB 1.438 33.276 31.823 0.025 0.000 0.999 128 V HN 1.084 nan 8.190 nan 0.000 0.426 129 S N 3.381 119.109 115.700 0.047 0.000 2.588 129 S HA 0.804 5.274 4.470 0.000 0.000 0.275 129 S C -0.971 173.670 174.600 0.068 0.000 1.130 129 S CA -0.896 57.332 58.200 0.048 0.000 0.855 129 S CB 2.307 65.542 63.200 0.059 0.000 1.116 129 S HN 1.069 nan 8.310 nan 0.000 0.472 130 R N 1.960 122.498 120.500 0.063 0.000 2.575 130 R HA 0.711 5.051 4.340 0.000 0.000 0.293 130 R C -1.990 174.365 176.300 0.092 0.000 0.983 130 R CA -0.710 55.441 56.100 0.084 0.000 0.887 130 R CB 1.496 31.830 30.300 0.056 0.000 1.184 130 R HN 0.579 nan 8.270 nan 0.000 0.445 131 L N 2.448 123.754 121.223 0.139 0.000 2.365 131 L HA 0.566 4.907 4.340 0.000 0.000 0.273 131 L C -1.235 175.731 176.870 0.161 0.000 1.000 131 L CA 0.065 54.986 54.840 0.135 0.000 0.819 131 L CB 2.497 44.639 42.059 0.140 0.000 1.284 131 L HN 0.601 nan 8.230 nan 0.000 0.418 132 T N 6.088 120.710 114.554 0.113 0.000 2.779 132 T HA 0.659 5.009 4.350 0.000 0.000 0.280 132 T C -0.392 174.371 174.700 0.106 0.000 0.987 132 T CA -0.292 61.873 62.100 0.108 0.000 0.966 132 T CB 0.731 69.639 68.868 0.067 0.000 0.933 132 T HN 0.450 nan 8.240 nan 0.000 0.442 133 L N 1.810 123.114 121.223 0.135 0.000 2.333 133 L HA 0.723 5.063 4.340 0.000 0.000 0.269 133 L C 0.284 177.207 176.870 0.088 0.000 1.010 133 L CA -0.991 53.915 54.840 0.111 0.000 0.818 133 L CB 2.085 44.233 42.059 0.148 0.000 1.306 133 L HN 0.525 nan 8.230 nan 0.000 0.430 134 S N 0.768 116.505 115.700 0.062 0.000 2.475 134 S HA 0.618 5.088 4.470 0.000 0.000 0.298 134 S C -0.625 174.004 174.600 0.050 0.000 1.119 134 S CA -0.549 57.681 58.200 0.049 0.000 1.085 134 S CB 1.440 64.660 63.200 0.034 0.000 1.028 134 S HN 0.287 nan 8.310 nan 0.000 0.489 135 V N 6.666 126.610 119.914 0.049 0.000 2.432 135 V HA 0.495 4.615 4.120 0.000 0.000 0.275 135 V C 0.289 176.402 176.094 0.032 0.000 1.043 135 V CA -0.375 61.953 62.300 0.047 0.000 0.925 135 V CB 0.422 32.276 31.823 0.052 0.000 0.985 135 V HN 0.802 nan 8.190 nan 0.000 0.466 136 I N 1.899 122.485 120.570 0.027 0.000 3.145 136 I HA 0.725 4.895 4.170 0.000 0.000 0.313 136 I C -0.426 175.701 176.117 0.017 0.000 1.122 136 I CA -1.054 60.257 61.300 0.019 0.000 0.987 136 I CB 2.432 40.440 38.000 0.014 0.000 1.236 136 I HN 0.383 nan 8.210 nan 0.000 0.453 137 N N 0.000 118.708 118.700 0.013 0.000 1.763 137 N HA 0.000 4.740 4.740 0.000 0.000 0.220 137 N CA 0.000 53.057 53.050 0.011 0.000 0.885 137 N CB 0.000 38.493 38.487 0.010 0.000 1.341 137 N HN 0.000 nan 8.380 nan 0.000 0.667