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 2qv8_1_B DATA FIRST_RESID 30 DATA SEQUENCE DEAKISAQSF YQRLLLLNEE AILSGQDFGV RIDVDTRRLT FLQLTADKGW DATA SEQUENCE QKWQNDKXTN QTTLKEGLQL DFELGXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXEPAP QLFVLSSGEV TPFTLSIFPK GQEPDEQWRV TAQENGTLRL DATA SEQUENCE LAPGE 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.258 176.300 -0.070 0.000 2.045 30 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 30 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 31 E N 1.130 121.306 120.200 -0.040 0.000 2.110 31 E HA -0.097 4.259 4.350 0.010 0.000 0.193 31 E C 1.829 178.380 176.600 -0.082 0.000 0.988 31 E CA 1.254 57.622 56.400 -0.053 0.000 0.804 31 E CB 0.005 29.689 29.700 -0.026 0.000 0.745 31 E HN 0.560 nan 8.360 nan 0.000 0.458 32 A N 1.564 124.351 122.820 -0.054 0.000 1.898 32 A HA -0.202 4.124 4.320 0.010 0.000 0.216 32 A C 2.168 179.572 177.584 -0.301 0.000 1.181 32 A CA 1.812 53.821 52.037 -0.047 0.000 0.620 32 A CB -0.395 18.693 19.000 0.147 0.000 0.819 32 A HN 0.173 nan 8.150 nan 0.000 0.442 33 K N -0.253 119.783 120.400 -0.606 0.000 2.032 33 K HA -0.124 4.202 4.320 0.010 0.000 0.209 33 K C 1.834 178.040 176.600 -0.657 0.000 1.048 33 K CA 1.773 57.302 56.287 -1.264 0.000 0.927 33 K CB -0.345 31.535 32.500 -1.034 0.000 0.712 33 K HN 0.472 nan 8.250 nan 0.000 0.441 34 I N 0.817 121.175 120.570 -0.353 0.000 2.179 34 I HA -0.285 3.891 4.170 0.010 0.000 0.242 34 I C 2.303 178.343 176.117 -0.129 0.000 1.088 34 I CA 1.242 62.420 61.300 -0.203 0.000 1.357 34 I CB -0.177 37.748 38.000 -0.124 0.000 1.051 34 I HN 0.166 nan 8.210 nan 0.000 0.409 35 S N 0.597 116.234 115.700 -0.105 0.000 2.368 35 S HA -0.148 4.328 4.470 0.010 0.000 0.225 35 S C 2.252 176.880 174.600 0.047 0.000 1.030 35 S CA 1.288 59.476 58.200 -0.021 0.000 0.999 35 S CB -0.396 62.787 63.200 -0.027 0.000 0.844 35 S HN 0.541 nan 8.310 nan 0.000 0.459 36 A N 1.593 124.410 122.820 -0.005 0.000 1.877 36 A HA -0.170 4.156 4.320 0.010 0.000 0.216 36 A C 2.119 179.800 177.584 0.162 0.000 1.186 36 A CA 1.357 53.471 52.037 0.129 0.000 0.620 36 A CB -0.675 18.419 19.000 0.156 0.000 0.822 36 A HN 0.528 nan 8.150 nan 0.000 0.443 37 Q N -0.642 119.147 119.800 -0.018 0.000 2.135 37 Q HA -0.161 4.185 4.340 0.010 0.000 0.204 37 Q C 2.427 178.507 176.000 0.133 0.000 0.981 37 Q CA 1.678 57.510 55.803 0.048 0.000 0.856 37 Q CB -0.287 28.401 28.738 -0.085 0.000 0.902 37 Q HN 0.696 nan 8.270 nan 0.000 0.425 38 S N 0.100 115.856 115.700 0.093 0.000 2.387 38 S HA -0.132 4.344 4.470 0.010 0.000 0.226 38 S C 1.660 176.347 174.600 0.144 0.000 1.026 38 S CA 0.575 58.825 58.200 0.083 0.000 0.972 38 S CB -0.228 63.006 63.200 0.056 0.000 0.814 38 S HN 0.419 nan 8.310 nan 0.000 0.477 39 F N 1.418 121.441 119.950 0.121 0.000 2.102 39 F HA -0.033 4.500 4.527 0.010 0.000 0.298 39 F C 2.004 177.942 175.800 0.231 0.000 1.105 39 F CA 1.647 59.764 58.000 0.196 0.000 1.239 39 F CB -1.093 38.031 39.000 0.206 0.000 0.991 39 F HN 0.389 nan 8.300 nan 0.000 0.474 40 Y N 1.414 121.692 120.300 -0.036 0.000 2.114 40 Y HA -0.313 4.243 4.550 0.010 0.000 0.282 40 Y C 2.516 178.333 175.900 -0.139 0.000 1.165 40 Y CA 2.445 60.483 58.100 -0.103 0.000 1.148 40 Y CB -0.878 37.610 38.460 0.046 0.000 0.972 40 Y HN 0.256 nan 8.280 nan 0.000 0.504 41 Q N -0.335 119.391 119.800 -0.123 0.000 2.084 41 Q HA -0.216 4.130 4.340 0.010 0.000 0.202 41 Q C 2.379 178.215 176.000 -0.273 0.000 0.978 41 Q CA 1.908 57.576 55.803 -0.224 0.000 0.844 41 Q CB -0.192 28.494 28.738 -0.087 0.000 0.898 41 Q HN 0.501 nan 8.270 nan 0.000 0.426 42 R N 0.047 120.382 120.500 -0.275 0.000 2.066 42 R HA -0.136 4.210 4.340 0.010 0.000 0.232 42 R C 2.307 178.398 176.300 -0.349 0.000 1.131 42 R CA 1.034 56.904 56.100 -0.383 0.000 0.955 42 R CB -0.393 29.559 30.300 -0.580 0.000 0.851 42 R HN 0.166 nan 8.270 nan 0.000 0.432 43 L N 1.155 122.149 121.223 -0.381 0.000 2.046 43 L HA -0.125 4.221 4.340 0.010 0.000 0.208 43 L C 1.929 178.656 176.870 -0.239 0.000 1.077 43 L CA 1.600 56.268 54.840 -0.287 0.000 0.747 43 L CB -0.347 41.449 42.059 -0.439 0.000 0.896 43 L HN 0.157 nan 8.230 nan 0.000 0.432 44 L N -1.297 119.721 121.223 -0.341 0.000 2.046 44 L HA -0.227 4.119 4.340 0.010 0.000 0.208 44 L C 2.516 179.256 176.870 -0.216 0.000 1.077 44 L CA 1.236 55.890 54.840 -0.310 0.000 0.747 44 L CB -0.695 41.082 42.059 -0.470 0.000 0.896 44 L HN 0.374 nan 8.230 nan 0.000 0.432 45 L N -0.181 120.914 121.223 -0.214 0.000 2.046 45 L HA -0.211 4.134 4.340 0.010 0.000 0.208 45 L C 2.335 179.089 176.870 -0.193 0.000 1.077 45 L CA 1.660 56.405 54.840 -0.159 0.000 0.747 45 L CB -0.492 41.493 42.059 -0.123 0.000 0.896 45 L HN 0.103 nan 8.230 nan 0.000 0.432 46 L N -0.193 120.893 121.223 -0.230 0.000 2.042 46 L HA -0.277 4.069 4.340 0.010 0.000 0.210 46 L C 2.522 179.201 176.870 -0.319 0.000 1.076 46 L CA 1.977 56.586 54.840 -0.385 0.000 0.749 46 L CB -0.780 41.158 42.059 -0.201 0.000 0.893 46 L HN 0.591 nan 8.230 nan 0.000 0.432 47 N N 0.188 118.794 118.700 -0.156 0.000 2.084 47 N HA -0.280 4.466 4.740 0.010 0.000 0.190 47 N C 1.829 177.291 175.510 -0.080 0.000 1.030 47 N CA 1.689 54.696 53.050 -0.071 0.000 0.849 47 N CB 0.019 38.482 38.487 -0.041 0.000 1.012 47 N HN 0.397 nan 8.380 nan 0.000 0.423 48 E N 0.418 120.554 120.200 -0.107 0.000 2.051 48 E HA -0.246 4.110 4.350 0.010 0.000 0.192 48 E C 1.790 178.338 176.600 -0.087 0.000 0.991 48 E CA 1.252 57.603 56.400 -0.080 0.000 0.799 48 E CB -0.091 29.560 29.700 -0.082 0.000 0.748 48 E HN 0.310 nan 8.360 nan 0.000 0.449 49 E N 0.542 120.641 120.200 -0.169 0.000 2.077 49 E HA -0.156 4.200 4.350 0.010 0.000 0.193 49 E C 1.727 178.267 176.600 -0.101 0.000 0.989 49 E CA 1.536 57.817 56.400 -0.199 0.000 0.800 49 E CB -0.393 29.036 29.700 -0.452 0.000 0.746 49 E HN 0.349 nan 8.360 nan 0.000 0.452 50 A N 0.492 123.259 122.820 -0.089 0.000 1.883 50 A HA -0.163 4.163 4.320 0.010 0.000 0.217 50 A C 2.401 180.039 177.584 0.091 0.000 1.186 50 A CA 1.691 53.831 52.037 0.173 0.000 0.624 50 A CB -0.768 18.368 19.000 0.227 0.000 0.822 50 A HN 0.362 nan 8.150 nan 0.000 0.444 51 I N -0.475 120.117 120.570 0.038 0.000 2.202 51 I HA -0.239 3.937 4.170 0.010 0.000 0.242 51 I C 2.354 178.487 176.117 0.026 0.000 1.091 51 I CA 1.123 62.441 61.300 0.029 0.000 1.368 51 I CB -0.238 37.770 38.000 0.014 0.000 1.058 51 I HN 0.287 nan 8.210 nan 0.000 0.410 52 L N -0.012 121.222 121.223 0.019 0.000 2.109 52 L HA -0.136 4.210 4.340 0.010 0.000 0.207 52 L C 2.621 179.512 176.870 0.035 0.000 1.086 52 L CA 1.519 56.371 54.840 0.021 0.000 0.760 52 L CB -0.516 41.551 42.059 0.014 0.000 0.910 52 L HN 0.348 nan 8.230 nan 0.000 0.437 53 S N -1.194 114.538 115.700 0.055 0.000 2.486 53 S HA 0.127 4.603 4.470 0.010 0.000 0.220 53 S C 1.657 176.285 174.600 0.047 0.000 1.011 53 S CA 0.484 58.725 58.200 0.069 0.000 0.921 53 S CB 0.566 63.840 63.200 0.123 0.000 0.785 53 S HN 0.496 nan 8.310 nan 0.000 0.517 54 G N 1.417 110.243 108.800 0.043 0.000 2.179 54 G HA2 -0.279 3.687 3.960 0.010 0.000 0.260 54 G HA3 -0.279 3.687 3.960 0.010 0.000 0.260 54 G C -0.086 174.807 174.900 -0.012 0.000 0.977 54 G CA 0.350 45.459 45.100 0.015 0.000 0.641 54 G HN 0.908 nan 8.290 nan 0.000 0.533 55 Q N 0.219 120.012 119.800 -0.013 0.000 2.204 55 Q HA 0.698 5.043 4.340 0.010 0.000 0.254 55 Q C -1.389 174.501 176.000 -0.183 0.000 0.981 55 Q CA -0.981 54.732 55.803 -0.149 0.000 0.897 55 Q CB 1.563 30.138 28.738 -0.271 0.000 1.273 55 Q HN 0.113 nan 8.270 nan 0.000 0.464 56 D N 0.617 120.828 120.400 -0.314 0.000 2.210 56 D HA 0.480 5.126 4.640 0.010 0.000 0.249 56 D C -1.102 174.962 176.300 -0.393 0.000 1.062 56 D CA -0.010 53.891 54.000 -0.166 0.000 0.891 56 D CB 0.703 41.460 40.800 -0.071 0.000 1.186 56 D HN 0.330 nan 8.370 nan 0.000 0.432 57 F N -0.105 119.942 119.950 0.161 0.000 2.654 57 F HA 0.779 5.312 4.527 0.010 0.000 0.334 57 F C 0.948 176.963 175.800 0.358 0.000 1.078 57 F CA -0.592 57.545 58.000 0.229 0.000 0.986 57 F CB 2.230 41.205 39.000 -0.040 0.000 1.362 57 F HN 0.328 nan 8.300 nan 0.000 0.498 58 G N -0.404 108.630 108.800 0.390 0.000 2.649 58 G HA2 0.598 4.564 3.960 0.010 0.000 0.290 58 G HA3 0.598 4.564 3.960 0.010 0.000 0.290 58 G C -2.490 172.326 174.900 -0.139 0.000 1.426 58 G CA -0.739 44.332 45.100 -0.048 0.000 0.794 58 G HN 0.482 nan 8.290 nan 0.000 0.483 59 V N 0.338 120.048 119.914 -0.340 0.000 2.531 59 V HA 0.612 4.738 4.120 0.010 0.000 0.301 59 V C 0.010 175.781 176.094 -0.538 0.000 1.034 59 V CA -0.827 61.212 62.300 -0.435 0.000 0.865 59 V CB 1.677 33.260 31.823 -0.400 0.000 0.995 59 V HN 0.787 nan 8.190 nan 0.000 0.424 60 R N 3.763 123.958 120.500 -0.509 0.000 2.346 60 R HA 0.737 5.083 4.340 0.010 0.000 0.311 60 R C -1.340 174.664 176.300 -0.494 0.000 0.983 60 R CA -0.576 55.243 56.100 -0.467 0.000 0.880 60 R CB 1.176 31.266 30.300 -0.350 0.000 1.100 60 R HN 0.695 nan 8.270 nan 0.000 0.453 61 I N 3.793 124.037 120.570 -0.542 0.000 2.382 61 I HA 0.188 4.364 4.170 0.010 0.000 0.286 61 I C -0.791 175.115 176.117 -0.351 0.000 1.002 61 I CA -0.493 60.459 61.300 -0.580 0.000 1.135 61 I CB 1.877 39.258 38.000 -1.033 0.000 1.288 61 I HN 0.397 nan 8.210 nan 0.000 0.448 62 D N 6.728 126.979 120.400 -0.247 0.000 2.467 62 D HA 0.145 4.791 4.640 0.010 0.000 0.220 62 D C 1.195 177.432 176.300 -0.106 0.000 1.103 62 D CA -0.169 53.749 54.000 -0.137 0.000 0.886 62 D CB 2.117 42.850 40.800 -0.113 0.000 1.025 62 D HN 0.198 nan 8.370 nan 0.000 0.514 63 V N 2.200 122.086 119.914 -0.046 0.000 2.407 63 V HA -0.261 3.865 4.120 0.010 0.000 0.248 63 V C 2.483 178.563 176.094 -0.023 0.000 1.055 63 V CA 2.654 64.946 62.300 -0.014 0.000 1.049 63 V CB -0.686 31.183 31.823 0.077 0.000 0.662 63 V HN 0.662 nan 8.190 nan 0.000 0.455 64 D N 0.130 120.520 120.400 -0.017 0.000 2.144 64 D HA -0.197 4.449 4.640 0.010 0.000 0.200 64 D C 2.068 178.351 176.300 -0.029 0.000 0.978 64 D CA 1.947 55.938 54.000 -0.015 0.000 0.833 64 D CB -0.576 40.219 40.800 -0.009 0.000 0.961 64 D HN 0.654 nan 8.370 nan 0.000 0.470 65 T N -3.770 110.759 114.554 -0.042 0.000 3.086 65 T HA 0.240 4.596 4.350 0.010 0.000 0.250 65 T C 0.977 175.639 174.700 -0.063 0.000 1.074 65 T CA 0.354 62.426 62.100 -0.046 0.000 0.988 65 T CB -0.106 68.735 68.868 -0.045 0.000 0.988 65 T HN 0.495 nan 8.240 nan 0.000 0.530 66 R N 0.218 120.670 120.500 -0.081 0.000 3.336 66 R HA -0.144 4.202 4.340 0.010 0.000 0.260 66 R C -0.152 176.078 176.300 -0.117 0.000 1.032 66 R CA 0.284 56.320 56.100 -0.108 0.000 0.693 66 R CB -1.890 28.349 30.300 -0.101 0.000 1.134 66 R HN 0.478 nan 8.270 nan 0.000 0.433 67 R N 0.857 121.279 120.500 -0.131 0.000 2.514 67 R HA 0.568 4.914 4.340 0.010 0.000 0.301 67 R C -0.664 175.512 176.300 -0.207 0.000 0.962 67 R CA -0.671 55.351 56.100 -0.130 0.000 0.882 67 R CB 1.045 31.285 30.300 -0.100 0.000 1.143 67 R HN 0.109 nan 8.270 nan 0.000 0.452 68 L N 3.064 124.164 121.223 -0.205 0.000 2.349 68 L HA 0.485 4.831 4.340 0.010 0.000 0.278 68 L C -0.714 175.941 176.870 -0.359 0.000 0.996 68 L CA -0.686 53.940 54.840 -0.357 0.000 0.825 68 L CB 2.261 44.128 42.059 -0.320 0.000 1.243 68 L HN 0.626 nan 8.230 nan 0.000 0.412 69 T N 2.294 116.568 114.554 -0.467 0.000 2.807 69 T HA 0.592 4.948 4.350 0.010 0.000 0.279 69 T C -0.633 173.806 174.700 -0.436 0.000 0.993 69 T CA -0.361 61.567 62.100 -0.288 0.000 0.970 69 T CB 1.035 69.821 68.868 -0.136 0.000 0.950 69 T HN 0.082 nan 8.240 nan 0.000 0.441 70 F N 3.006 123.012 119.950 0.094 0.000 2.404 70 F HA 0.597 5.131 4.527 0.012 0.000 0.354 70 F C 0.039 176.004 175.800 0.274 0.000 1.122 70 F CA -0.970 57.132 58.000 0.170 0.000 1.080 70 F CB 0.726 39.859 39.000 0.221 0.000 1.131 70 F HN 0.184 nan 8.300 nan 0.000 0.471 71 L N 2.826 124.288 121.223 0.398 0.000 2.341 71 L HA 0.578 4.924 4.340 0.010 0.000 0.267 71 L C -0.648 176.568 176.870 0.577 0.000 1.009 71 L CA -0.931 54.169 54.840 0.433 0.000 0.819 71 L CB 2.259 44.484 42.059 0.276 0.000 1.323 71 L HN 0.530 nan 8.230 nan 0.000 0.425 72 Q N 1.766 121.846 119.800 0.465 0.000 2.337 72 Q HA 0.429 4.775 4.340 0.010 0.000 0.266 72 Q C -1.507 174.455 176.000 -0.064 0.000 1.023 72 Q CA -0.985 54.853 55.803 0.059 0.000 0.829 72 Q CB 2.486 31.169 28.738 -0.092 0.000 1.306 72 Q HN 0.507 nan 8.270 nan 0.000 0.449 73 L N 4.160 125.056 121.223 -0.545 0.000 2.315 73 L HA 0.328 4.674 4.340 0.010 0.000 0.283 73 L C -0.527 176.028 176.870 -0.524 0.000 1.089 73 L CA 0.590 54.855 54.840 -0.958 0.000 0.833 73 L CB 0.860 42.078 42.059 -1.402 0.000 1.170 73 L HN 0.727 nan 8.230 nan 0.000 0.442 74 T N 1.830 116.160 114.554 -0.374 0.000 2.888 74 T HA 0.689 5.045 4.350 0.010 0.000 0.284 74 T C 1.026 175.599 174.700 -0.212 0.000 1.017 74 T CA -0.267 61.698 62.100 -0.224 0.000 1.022 74 T CB 1.641 70.442 68.868 -0.111 0.000 1.013 74 T HN 0.659 nan 8.240 nan 0.000 0.465 75 A N 2.391 125.115 122.820 -0.160 0.000 1.877 75 A HA -0.057 4.269 4.320 0.010 0.000 0.216 75 A C 1.999 179.527 177.584 -0.094 0.000 1.186 75 A CA 1.749 53.709 52.037 -0.128 0.000 0.620 75 A CB -0.823 18.118 19.000 -0.098 0.000 0.822 75 A HN 0.978 nan 8.150 nan 0.000 0.443 76 D N -0.758 119.599 120.400 -0.071 0.000 2.194 76 D HA -0.071 4.575 4.640 0.010 0.000 0.204 76 D C 1.228 177.506 176.300 -0.037 0.000 0.964 76 D CA 1.225 55.198 54.000 -0.045 0.000 0.846 76 D CB -0.240 40.542 40.800 -0.030 0.000 0.962 76 D HN 0.493 nan 8.370 nan 0.000 0.490 77 K N -0.252 120.121 120.400 -0.043 0.000 2.483 77 K HA 0.383 4.709 4.320 0.010 0.000 0.206 77 K C 0.875 177.461 176.600 -0.024 0.000 1.086 77 K CA 0.207 56.482 56.287 -0.019 0.000 1.052 77 K CB 1.996 34.500 32.500 0.005 0.000 0.904 77 K HN 0.212 nan 8.250 nan 0.000 0.557 78 G N 1.907 110.651 108.800 -0.092 0.000 2.552 78 G HA2 -0.301 3.665 3.960 0.010 0.000 0.265 78 G HA3 -0.301 3.665 3.960 0.010 0.000 0.265 78 G C -0.886 173.912 174.900 -0.169 0.000 1.234 78 G CA -0.213 44.791 45.100 -0.159 0.000 0.944 78 G HN 0.302 nan 8.290 nan 0.000 0.568 79 W N 1.803 123.116 121.300 0.021 0.000 2.303 79 W HA 0.581 5.244 4.660 0.004 0.000 0.318 79 W C 0.716 177.259 176.519 0.040 0.000 1.362 79 W CA -0.102 57.261 57.345 0.031 0.000 1.234 79 W CB 0.701 30.187 29.460 0.044 0.000 1.248 79 W HN 0.450 nan 8.180 nan 0.000 0.546 80 Q N 2.400 122.383 119.800 0.304 0.000 2.421 80 Q HA 0.287 4.633 4.340 0.010 0.000 0.280 80 Q C -0.546 175.617 176.000 0.272 0.000 1.085 80 Q CA -1.336 54.600 55.803 0.222 0.000 0.807 80 Q CB 2.167 30.994 28.738 0.148 0.000 1.405 80 Q HN 0.419 nan 8.270 nan 0.000 0.419 81 K N 0.828 121.363 120.400 0.225 0.000 2.484 81 K HA -0.053 4.272 4.320 0.010 0.000 0.280 81 K C -0.280 176.529 176.600 0.348 0.000 1.013 81 K CA 0.134 56.575 56.287 0.257 0.000 1.029 81 K CB 0.468 33.071 32.500 0.171 0.000 0.902 81 K HN 0.431 nan 8.250 nan 0.000 0.481 82 W N 5.302 126.732 121.300 0.218 0.000 2.585 82 W HA 0.011 4.676 4.660 0.008 0.000 0.337 82 W C -0.546 176.061 176.519 0.146 0.000 1.226 82 W CA -0.418 57.065 57.345 0.231 0.000 1.463 82 W CB 0.234 29.897 29.460 0.338 0.000 1.458 82 W HN 0.379 nan 8.180 nan 0.000 0.458 83 Q N 5.449 125.271 119.800 0.038 0.000 2.294 83 Q HA 0.199 4.545 4.340 0.010 0.000 0.257 83 Q C -0.373 175.401 176.000 -0.378 0.000 0.955 83 Q CA -0.078 55.638 55.803 -0.144 0.000 0.936 83 Q CB 1.101 29.831 28.738 -0.014 0.000 1.188 83 Q HN 0.740 nan 8.270 nan 0.000 0.420 84 N N -0.530 117.848 118.700 -0.536 0.000 2.823 84 N HA 0.142 4.888 4.740 0.010 0.000 0.251 84 N C -0.570 174.699 175.510 -0.402 0.000 1.392 84 N CA -0.663 52.022 53.050 -0.607 0.000 0.864 84 N CB 0.901 38.562 38.487 -1.378 0.000 1.481 84 N HN 0.209 nan 8.380 nan 0.000 0.508 85 D N -0.755 119.478 120.400 -0.278 0.000 2.339 85 D HA 0.097 4.743 4.640 0.010 0.000 0.217 85 D C -0.047 176.143 176.300 -0.183 0.000 1.050 85 D CA 0.418 54.307 54.000 -0.185 0.000 0.856 85 D CB 0.275 41.008 40.800 -0.112 0.000 0.922 85 D HN 0.517 nan 8.370 nan 0.000 0.518 89 N N 0.195 118.926 118.700 0.052 0.000 2.205 89 N HA 0.235 4.981 4.740 0.010 0.000 0.201 89 N C 0.060 175.797 175.510 0.378 0.000 1.128 89 N CA -0.391 52.814 53.050 0.258 0.000 0.867 89 N CB 0.668 39.289 38.487 0.223 0.000 0.996 89 N HN 0.836 nan 8.380 nan 0.000 0.503 90 Q N -0.110 119.836 119.800 0.242 0.000 2.271 90 Q HA 0.410 4.756 4.340 0.010 0.000 0.268 90 Q C -1.612 174.477 176.000 0.148 0.000 1.021 90 Q CA -0.466 55.448 55.803 0.186 0.000 0.802 90 Q CB 1.717 30.508 28.738 0.089 0.000 1.282 90 Q HN 0.133 nan 8.270 nan 0.000 0.431 91 T N 2.317 116.963 114.554 0.153 0.000 2.829 91 T HA 0.544 4.899 4.350 0.010 0.000 0.280 91 T C -0.849 173.867 174.700 0.026 0.000 0.999 91 T CA -0.411 61.753 62.100 0.106 0.000 0.983 91 T CB 1.602 70.579 68.868 0.181 0.000 0.968 91 T HN 0.471 nan 8.240 nan 0.000 0.446 92 T N 3.725 118.282 114.554 0.006 0.000 2.792 92 T HA 0.474 4.830 4.350 0.010 0.000 0.280 92 T C 0.328 175.011 174.700 -0.029 0.000 0.990 92 T CA -0.680 61.406 62.100 -0.024 0.000 0.960 92 T CB 0.580 69.435 68.868 -0.022 0.000 0.939 92 T HN 0.359 nan 8.240 nan 0.000 0.439 93 L N 2.363 123.554 121.223 -0.052 0.000 2.483 93 L HA 0.182 4.528 4.340 0.010 0.000 0.276 93 L C 1.176 178.018 176.870 -0.048 0.000 1.213 93 L CA -0.509 54.297 54.840 -0.057 0.000 0.843 93 L CB 0.176 42.179 42.059 -0.093 0.000 1.107 93 L HN 0.432 nan 8.230 nan 0.000 0.487 94 K N 0.941 121.317 120.400 -0.041 0.000 2.336 94 K HA -0.044 4.282 4.320 0.010 0.000 0.262 94 K C 1.230 177.809 176.600 -0.035 0.000 0.992 94 K CA 0.279 56.547 56.287 -0.032 0.000 0.927 94 K CB 0.716 33.200 32.500 -0.026 0.000 0.956 94 K HN 0.840 nan 8.250 nan 0.000 0.495 95 E N 0.633 120.818 120.200 -0.025 0.000 2.147 95 E HA -0.217 4.139 4.350 0.010 0.000 0.199 95 E C 1.912 178.501 176.600 -0.018 0.000 1.005 95 E CA 1.754 58.142 56.400 -0.021 0.000 0.810 95 E CB -0.464 29.229 29.700 -0.012 0.000 0.736 95 E HN 0.724 nan 8.360 nan 0.000 0.460 96 G N 0.850 109.642 108.800 -0.014 0.000 2.708 96 G HA2 0.048 4.014 3.960 0.010 0.000 0.210 96 G HA3 0.048 4.014 3.960 0.010 0.000 0.210 96 G C 0.469 175.362 174.900 -0.011 0.000 1.141 96 G CA 0.150 45.248 45.100 -0.004 0.000 0.788 96 G HN 0.072 nan 8.290 nan 0.000 0.531 97 L N -0.970 120.225 121.223 -0.048 0.000 2.333 97 L HA 0.781 5.127 4.340 0.010 0.000 0.269 97 L C 0.272 177.033 176.870 -0.181 0.000 1.010 97 L CA -0.889 53.888 54.840 -0.105 0.000 0.818 97 L CB 1.886 43.879 42.059 -0.110 0.000 1.306 97 L HN 0.212 nan 8.230 nan 0.000 0.430 98 Q N 1.983 121.552 119.800 -0.386 0.000 2.528 98 Q HA 0.858 5.204 4.340 0.010 0.000 0.289 98 Q C -1.278 174.203 176.000 -0.864 0.000 1.091 98 Q CA -0.703 54.800 55.803 -0.500 0.000 0.797 98 Q CB 2.686 31.225 28.738 -0.332 0.000 1.466 98 Q HN 0.589 nan 8.270 nan 0.000 0.436 99 L N -1.971 118.923 121.223 -0.549 0.000 2.393 99 L HA 0.950 5.296 4.340 0.010 0.000 0.260 99 L C -0.995 175.852 176.870 -0.038 0.000 1.002 99 L CA -0.763 53.849 54.840 -0.380 0.000 0.818 99 L CB 2.776 44.700 42.059 -0.225 0.000 1.369 99 L HN 0.758 nan 8.230 nan 0.000 0.412 100 D N 1.108 121.614 120.400 0.178 0.000 2.879 100 D HA 0.570 5.216 4.640 0.010 0.000 0.236 100 D C -1.862 174.627 176.300 0.315 0.000 1.171 100 D CA -0.138 54.031 54.000 0.282 0.000 0.868 100 D CB 2.629 43.663 40.800 0.390 0.000 1.598 100 D HN 0.606 nan 8.370 nan 0.000 0.497 101 F N 1.308 121.296 119.950 0.063 0.000 2.601 101 F HA 0.578 5.109 4.527 0.007 0.000 0.309 101 F C -1.544 174.301 175.800 0.075 0.000 1.089 101 F CA -0.920 57.129 58.000 0.082 0.000 0.940 101 F CB 1.421 40.458 39.000 0.063 0.000 1.273 101 F HN 0.255 nan 8.300 nan 0.000 0.450 102 E N 4.585 124.652 120.200 -0.221 0.000 2.266 102 E HA 0.606 4.962 4.350 0.010 0.000 0.268 102 E C -1.730 174.768 176.600 -0.171 0.000 0.879 102 E CA -1.005 55.214 56.400 -0.301 0.000 0.762 102 E CB 2.752 32.394 29.700 -0.096 0.000 1.199 102 E HN 0.789 nan 8.360 nan 0.000 0.422 103 L N 1.917 123.014 121.223 -0.210 0.000 2.375 103 L HA 0.748 5.094 4.340 0.010 0.000 0.271 103 L C 0.498 177.382 176.870 0.023 0.000 1.107 103 L CA -0.102 54.738 54.840 0.001 0.000 0.806 103 L CB 1.356 43.407 42.059 -0.014 0.000 1.146 103 L HN 0.924 nan 8.230 nan 0.000 0.447 137 P HA 0.171 nan 4.420 nan 0.000 0.264 137 P C -0.520 176.737 177.300 -0.072 0.000 1.183 137 P CA -0.026 63.069 63.100 -0.008 0.000 0.763 137 P CB 0.416 32.093 31.700 -0.038 0.000 0.807 138 A N 5.689 128.461 122.820 -0.080 0.000 2.520 138 A HA 0.291 4.616 4.320 0.010 0.000 0.235 138 A C -1.854 175.453 177.584 -0.461 0.000 1.065 138 A CA -0.747 51.118 52.037 -0.287 0.000 0.764 138 A CB -1.002 17.957 19.000 -0.068 0.000 1.002 138 A HN 0.443 nan 8.150 nan 0.000 0.502 139 P HA 0.210 nan 4.420 nan 0.000 0.275 139 P C -0.428 176.398 177.300 -0.790 0.000 1.228 139 P CA -0.115 62.513 63.100 -0.787 0.000 0.786 139 P CB 0.921 32.016 31.700 -1.008 0.000 0.927 140 Q N 0.746 120.194 119.800 -0.585 0.000 2.245 140 Q HA 0.120 4.466 4.340 0.010 0.000 0.201 140 Q C 0.319 175.939 176.000 -0.634 0.000 0.955 140 Q CA 1.008 56.539 55.803 -0.452 0.000 0.870 140 Q CB -0.186 28.488 28.738 -0.105 0.000 0.945 140 Q HN 0.439 nan 8.270 nan 0.000 0.461 141 L N 1.252 122.046 121.223 -0.715 0.000 2.294 141 L HA 0.420 4.766 4.340 0.010 0.000 0.283 141 L C -0.990 175.527 176.870 -0.590 0.000 1.015 141 L CA -0.748 53.764 54.840 -0.548 0.000 0.831 141 L CB 0.652 42.410 42.059 -0.501 0.000 1.217 141 L HN 0.003 nan 8.230 nan 0.000 0.420 142 F N 2.729 122.660 119.950 -0.033 0.000 2.404 142 F HA 0.374 4.905 4.527 0.007 0.000 0.345 142 F C 0.391 176.247 175.800 0.093 0.000 1.110 142 F CA -0.717 57.309 58.000 0.042 0.000 1.130 142 F CB 1.486 40.546 39.000 0.100 0.000 1.129 142 F HN 0.018 nan 8.300 nan 0.000 0.500 143 V N 5.754 125.850 119.914 0.304 0.000 2.289 143 V HA 0.321 4.447 4.120 0.010 0.000 0.272 143 V C -0.029 176.224 176.094 0.265 0.000 1.026 143 V CA -0.523 61.919 62.300 0.237 0.000 0.807 143 V CB 0.488 32.426 31.823 0.191 0.000 1.044 143 V HN 0.589 nan 8.190 nan 0.000 0.443 144 L N 2.606 123.956 121.223 0.211 0.000 2.387 144 L HA 0.417 4.763 4.340 0.010 0.000 0.266 144 L C 1.756 178.698 176.870 0.119 0.000 1.059 144 L CA -0.300 54.637 54.840 0.162 0.000 0.801 144 L CB 1.776 43.910 42.059 0.125 0.000 1.223 144 L HN 0.651 nan 8.230 nan 0.000 0.456 145 S N -1.571 114.178 115.700 0.082 0.000 2.474 145 S HA -0.136 4.340 4.470 0.010 0.000 0.235 145 S C 1.647 176.275 174.600 0.046 0.000 0.997 145 S CA 0.793 59.031 58.200 0.062 0.000 0.949 145 S CB -0.408 62.812 63.200 0.033 0.000 0.766 145 S HN 0.777 nan 8.310 nan 0.000 0.517 146 S N 0.676 116.404 115.700 0.045 0.000 2.515 146 S HA 0.330 4.806 4.470 0.010 0.000 0.231 146 S C 1.773 176.400 174.600 0.045 0.000 0.987 146 S CA 0.653 58.877 58.200 0.039 0.000 0.936 146 S CB -0.860 62.363 63.200 0.038 0.000 0.766 146 S HN 1.418 nan 8.310 nan 0.000 0.528 147 G N 0.539 109.373 108.800 0.057 0.000 2.195 147 G HA2 -0.247 3.719 3.960 0.010 0.000 0.246 147 G HA3 -0.247 3.719 3.960 0.010 0.000 0.246 147 G C -0.199 174.745 174.900 0.073 0.000 0.984 147 G CA 0.073 45.207 45.100 0.057 0.000 0.633 147 G HN 0.594 nan 8.290 nan 0.000 0.525 148 E N 0.052 120.302 120.200 0.084 0.000 2.373 148 E HA 0.462 4.818 4.350 0.010 0.000 0.267 148 E C -0.148 176.536 176.600 0.140 0.000 1.032 148 E CA -0.035 56.426 56.400 0.103 0.000 0.889 148 E CB 1.699 31.456 29.700 0.095 0.000 0.984 148 E HN 0.162 nan 8.360 nan 0.000 0.425 149 V N 2.804 122.814 119.914 0.159 0.000 2.656 149 V HA 0.129 4.255 4.120 0.010 0.000 0.307 149 V C -0.054 176.181 176.094 0.235 0.000 1.051 149 V CA -0.976 61.448 62.300 0.206 0.000 0.893 149 V CB 2.159 34.116 31.823 0.224 0.000 0.999 149 V HN 0.733 nan 8.190 nan 0.000 0.426 150 T N 7.008 121.717 114.554 0.258 0.000 2.849 150 T HA 0.074 4.430 4.350 0.010 0.000 0.289 150 T C -2.393 172.517 174.700 0.349 0.000 1.010 150 T CA -0.022 62.238 62.100 0.267 0.000 1.161 150 T CB 0.135 69.128 68.868 0.208 0.000 0.989 150 T HN 0.444 nan 8.240 nan 0.000 0.523 151 P HA 0.338 nan 4.420 nan 0.000 0.267 151 P C -0.630 176.872 177.300 0.336 0.000 1.205 151 P CA -0.136 63.104 63.100 0.233 0.000 0.765 151 P CB 0.113 31.893 31.700 0.133 0.000 0.828 152 F N -0.667 119.362 119.950 0.131 0.000 2.741 152 F HA 0.712 5.246 4.527 0.012 0.000 0.311 152 F C -1.550 174.351 175.800 0.169 0.000 1.149 152 F CA -0.825 57.275 58.000 0.166 0.000 0.930 152 F CB 0.824 39.985 39.000 0.267 0.000 1.312 152 F HN 0.025 nan 8.300 nan 0.000 0.450 153 T N 2.906 117.544 114.554 0.141 0.000 2.879 153 T HA 0.619 4.975 4.350 0.010 0.000 0.290 153 T C -1.811 173.111 174.700 0.370 0.000 0.993 153 T CA -0.383 61.739 62.100 0.037 0.000 0.975 153 T CB 1.583 70.466 68.868 0.025 0.000 0.981 153 T HN 0.825 nan 8.240 nan 0.000 0.439 154 L N 3.012 124.468 121.223 0.389 0.000 2.313 154 L HA 0.788 5.134 4.340 0.010 0.000 0.283 154 L C -0.234 176.786 176.870 0.249 0.000 1.013 154 L CA -0.096 54.965 54.840 0.369 0.000 0.816 154 L CB 1.761 43.994 42.059 0.289 0.000 1.236 154 L HN 0.602 nan 8.230 nan 0.000 0.419 155 S N 5.487 121.334 115.700 0.245 0.000 2.472 155 S HA 0.760 5.236 4.470 0.010 0.000 0.303 155 S C -0.639 174.099 174.600 0.229 0.000 1.099 155 S CA -0.598 57.775 58.200 0.288 0.000 1.077 155 S CB 0.604 64.020 63.200 0.360 0.000 1.031 155 S HN 0.540 nan 8.310 nan 0.000 0.487 156 I N 5.561 126.264 120.570 0.223 0.000 2.436 156 I HA 0.573 4.749 4.170 0.010 0.000 0.289 156 I C -1.010 175.205 176.117 0.162 0.000 1.010 156 I CA -0.798 60.502 61.300 -0.000 0.000 1.098 156 I CB 1.434 39.446 38.000 0.020 0.000 1.266 156 I HN 0.689 nan 8.210 nan 0.000 0.434 157 F N 4.908 124.914 119.950 0.093 0.000 2.686 157 F HA 0.734 5.267 4.527 0.010 0.000 0.311 157 F C -3.059 172.780 175.800 0.064 0.000 1.128 157 F CA -3.076 54.980 58.000 0.094 0.000 0.946 157 F CB 0.452 39.497 39.000 0.075 0.000 1.336 157 F HN 0.070 nan 8.300 nan 0.000 0.457 158 P HA 0.057 nan 4.420 nan 0.000 0.268 158 P C -0.804 176.636 177.300 0.233 0.000 1.205 158 P CA -0.330 62.874 63.100 0.174 0.000 0.771 158 P CB 0.724 32.513 31.700 0.148 0.000 0.858 159 K N 2.008 122.481 120.400 0.121 0.000 2.489 159 K HA 0.178 4.503 4.320 0.010 0.000 0.278 159 K C 1.104 177.783 176.600 0.133 0.000 1.000 159 K CA 0.840 57.203 56.287 0.125 0.000 1.012 159 K CB -0.715 31.819 32.500 0.056 0.000 0.903 159 K HN 0.773 nan 8.250 nan 0.000 0.485 160 G N 1.582 110.467 108.800 0.141 0.000 2.155 160 G HA2 -0.406 3.560 3.960 0.010 0.000 0.257 160 G HA3 -0.406 3.560 3.960 0.010 0.000 0.257 160 G C 0.589 175.538 174.900 0.082 0.000 0.983 160 G CA 1.210 46.367 45.100 0.094 0.000 0.676 160 G HN 1.421 nan 8.290 nan 0.000 0.528 161 Q N -1.763 118.116 119.800 0.132 0.000 2.461 161 Q HA -0.251 4.095 4.340 0.010 0.000 0.264 161 Q C 0.167 176.195 176.000 0.047 0.000 1.085 161 Q CA 2.909 58.743 55.803 0.051 0.000 1.006 161 Q CB -2.433 nan 28.738 nan 0.000 1.437 161 Q HN 1.314 nan 8.270 nan 0.000 0.514 162 E N 0.716 120.961 120.200 0.074 0.000 2.216 162 E HA 0.460 4.816 4.350 0.010 0.000 0.260 162 E C -2.060 174.579 176.600 0.066 0.000 0.880 162 E CA -1.595 54.837 56.400 0.054 0.000 0.765 162 E CB 1.922 31.646 29.700 0.040 0.000 1.174 162 E HN 0.600 nan 8.360 nan 0.000 0.417 163 P HA 0.024 nan 4.420 nan 0.000 0.275 163 P C -0.164 177.167 177.300 0.051 0.000 1.270 163 P CA -0.251 62.879 63.100 0.050 0.000 0.791 163 P CB 0.730 32.462 31.700 0.053 0.000 1.089 164 D N -0.427 119.990 120.400 0.027 0.000 2.934 164 D HA 0.039 4.685 4.640 0.010 0.000 0.237 164 D C -0.080 176.229 176.300 0.015 0.000 1.158 164 D CA 0.100 54.103 54.000 0.005 0.000 0.971 164 D CB -0.740 40.050 40.800 -0.018 0.000 1.123 164 D HN 0.276 nan 8.370 nan 0.000 0.467 165 E N 1.031 121.272 120.200 0.068 0.000 2.156 165 E HA 0.232 4.588 4.350 0.010 0.000 0.279 165 E C -0.953 175.747 176.600 0.166 0.000 0.965 165 E CA -0.658 55.809 56.400 0.112 0.000 0.789 165 E CB 0.797 30.613 29.700 0.193 0.000 1.098 165 E HN 0.197 nan 8.360 nan 0.000 0.397 166 Q N 4.906 124.763 119.800 0.095 0.000 2.292 166 Q HA 0.247 4.593 4.340 0.010 0.000 0.270 166 Q C -1.876 174.172 176.000 0.080 0.000 1.024 166 Q CA -0.783 55.126 55.803 0.176 0.000 0.768 166 Q CB 1.068 29.850 28.738 0.074 0.000 1.250 166 Q HN 0.560 nan 8.270 nan 0.000 0.447 167 W N 2.899 124.271 121.300 0.120 0.000 2.496 167 W HA 0.538 5.204 4.660 0.009 0.000 0.327 167 W C -0.070 176.509 176.519 0.100 0.000 1.086 167 W CA -0.362 57.032 57.345 0.081 0.000 1.222 167 W CB 1.499 31.000 29.460 0.068 0.000 1.304 167 W HN 0.447 nan 8.180 nan 0.000 0.547 168 R N 1.507 122.158 120.500 0.253 0.000 2.740 168 R HA 0.749 5.095 4.340 0.010 0.000 0.282 168 R C -1.449 174.976 176.300 0.208 0.000 0.969 168 R CA -1.082 55.137 56.100 0.197 0.000 0.918 168 R CB 2.244 32.598 30.300 0.091 0.000 1.175 168 R HN 0.200 nan 8.270 nan 0.000 0.464 169 V N 1.680 121.742 119.914 0.246 0.000 2.487 169 V HA 0.483 4.609 4.120 0.010 0.000 0.298 169 V C -0.195 175.928 176.094 0.048 0.000 1.028 169 V CA -0.675 61.785 62.300 0.267 0.000 0.860 169 V CB 1.885 34.069 31.823 0.601 0.000 0.991 169 V HN 0.980 nan 8.190 nan 0.000 0.427 170 T N 1.540 116.028 114.554 -0.110 0.000 2.893 170 T HA 0.873 5.229 4.350 0.010 0.000 0.291 170 T C -0.509 173.952 174.700 -0.399 0.000 1.028 170 T CA -0.624 61.238 62.100 -0.397 0.000 0.995 170 T CB 2.082 70.838 68.868 -0.185 0.000 1.051 170 T HN 1.055 nan 8.240 nan 0.000 0.470 171 A N 2.636 125.092 122.820 -0.606 0.000 2.291 171 A HA 0.626 4.952 4.320 0.010 0.000 0.311 171 A C 0.051 177.589 177.584 -0.076 0.000 1.224 171 A CA -0.827 51.119 52.037 -0.152 0.000 0.821 171 A CB 0.809 19.892 19.000 0.140 0.000 1.172 171 A HN 0.867 nan 8.150 nan 0.000 0.494 172 Q N 0.726 120.516 119.800 -0.016 0.000 2.249 172 Q HA 0.448 4.794 4.340 0.010 0.000 0.226 172 Q C 1.415 177.433 176.000 0.030 0.000 0.983 172 Q CA 0.220 56.020 55.803 -0.004 0.000 0.930 172 Q CB 0.711 29.448 28.738 -0.001 0.000 1.193 172 Q HN 0.887 nan 8.270 nan 0.000 0.508 173 E N 1.161 121.378 120.200 0.029 0.000 2.268 173 E HA -0.188 4.168 4.350 0.010 0.000 0.195 173 E C 1.142 177.766 176.600 0.040 0.000 0.995 173 E CA 1.484 57.909 56.400 0.042 0.000 0.836 173 E CB -0.647 29.074 29.700 0.034 0.000 0.763 173 E HN 0.713 nan 8.360 nan 0.000 0.491 174 N N -0.639 118.081 118.700 0.032 0.000 2.463 174 N HA 0.146 4.892 4.740 0.010 0.000 0.181 174 N C 1.632 177.166 175.510 0.040 0.000 1.078 174 N CA 1.514 54.583 53.050 0.032 0.000 0.902 174 N CB 0.629 39.131 38.487 0.024 0.000 0.970 174 N HN 0.768 nan 8.380 nan 0.000 0.451 175 G N -0.159 108.669 108.800 0.048 0.000 2.231 175 G HA2 -0.250 3.716 3.960 0.010 0.000 0.206 175 G HA3 -0.250 3.716 3.960 0.010 0.000 0.206 175 G C 0.163 175.097 174.900 0.057 0.000 0.996 175 G CA 0.223 45.358 45.100 0.058 0.000 0.645 175 G HN 0.740 nan 8.290 nan 0.000 0.498 176 T N 0.411 114.993 114.554 0.047 0.000 2.919 176 T HA 0.624 4.979 4.350 0.010 0.000 0.302 176 T C 0.399 175.137 174.700 0.063 0.000 1.031 176 T CA -0.335 61.797 62.100 0.053 0.000 1.127 176 T CB 1.667 70.561 68.868 0.043 0.000 0.952 176 T HN 0.536 nan 8.240 nan 0.000 0.540 177 L N 3.006 124.286 121.223 0.095 0.000 2.282 177 L HA 0.573 4.919 4.340 0.010 0.000 0.288 177 L C 0.794 177.789 176.870 0.208 0.000 1.033 177 L CA -0.774 54.151 54.840 0.142 0.000 0.807 177 L CB 1.053 43.204 42.059 0.152 0.000 1.209 177 L HN 0.614 nan 8.230 nan 0.000 0.423 178 R N 2.841 123.429 120.500 0.147 0.000 2.686 178 R HA 0.606 4.952 4.340 0.010 0.000 0.283 178 R C -1.492 174.788 176.300 -0.032 0.000 0.978 178 R CA -1.039 55.097 56.100 0.060 0.000 0.897 178 R CB 2.870 33.173 30.300 0.006 0.000 1.192 178 R HN 0.312 nan 8.270 nan 0.000 0.457 179 L N 4.039 125.114 121.223 -0.246 0.000 2.305 179 L HA 0.483 4.829 4.340 0.010 0.000 0.284 179 L C -1.525 175.288 176.870 -0.094 0.000 1.013 179 L CA -0.243 54.442 54.840 -0.259 0.000 0.819 179 L CB 1.201 42.859 42.059 -0.669 0.000 1.227 179 L HN 0.494 nan 8.230 nan 0.000 0.417 180 L N 5.637 126.843 121.223 -0.028 0.000 2.325 180 L HA 0.777 5.123 4.340 0.010 0.000 0.281 180 L C 0.352 177.034 176.870 -0.314 0.000 1.004 180 L CA -0.667 54.101 54.840 -0.121 0.000 0.823 180 L CB 1.631 43.632 42.059 -0.096 0.000 1.236 180 L HN 0.769 nan 8.230 nan 0.000 0.415 181 A N 4.615 127.091 122.820 -0.574 0.000 2.313 181 A HA 0.614 4.940 4.320 0.010 0.000 0.261 181 A C -2.346 174.737 177.584 -0.835 0.000 1.090 181 A CA -1.350 49.942 52.037 -1.242 0.000 0.807 181 A CB -0.285 18.242 19.000 -0.788 0.000 1.055 181 A HN 0.463 nan 8.150 nan 0.000 0.492 182 P HA 0.156 nan 4.420 nan 0.000 0.260 182 P C 0.973 178.101 177.300 -0.288 0.000 1.172 182 P CA 2.236 65.067 63.100 -0.448 0.000 0.760 182 P CB 0.326 31.829 31.700 -0.329 0.000 0.773 183 G N 1.739 110.419 108.800 -0.200 0.000 2.184 183 G HA2 -0.263 3.703 3.960 0.010 0.000 0.264 183 G HA3 -0.263 3.703 3.960 0.010 0.000 0.264 183 G C 0.314 175.135 174.900 -0.132 0.000 0.975 183 G CA -0.097 44.919 45.100 -0.140 0.000 0.642 183 G HN 0.533 nan 8.290 nan 0.000 0.536 184 E N 0.000 120.100 120.200 -0.166 0.000 2.725 184 E HA 0.000 4.356 4.350 0.010 0.000 0.291 184 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 184 E CB 0.000 29.607 29.700 -0.155 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440