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 3d01_1_I DATA FIRST_RESID 2 DATA SEQUENCE TENLYFQGXS DVIEGRLKEL GFTLPVAXXX XANYVPFTIS GNLLYVSGQL DATA SEQUENCE PXESGKIAVT GLVGRDVDVA SAQRAAELCA VNILAQVKAA LNGDLSKIRR DATA SEQUENCE VIKLNGFVAS VPEFVEQHLV INGASNLIAT VLGEPGRHAR AAVGXASLPF DATA SEQUENCE NASVEIDAIV EID 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.782 174.700 0.137 0.000 1.109 2 T CA 0.000 62.151 62.100 0.085 0.000 1.349 2 T CB 0.000 68.898 68.868 0.051 0.000 0.612 3 E N 1.944 122.229 120.200 0.141 0.000 2.110 3 E HA 0.019 4.369 4.350 0.000 0.000 0.193 3 E C 1.915 178.749 176.600 0.391 0.000 0.988 3 E CA 1.609 58.159 56.400 0.251 0.000 0.804 3 E CB -0.045 29.781 29.700 0.211 0.000 0.745 3 E HN 0.475 nan 8.360 nan 0.000 0.458 4 N N 0.057 118.896 118.700 0.233 0.000 2.166 4 N HA -0.143 4.597 4.740 0.000 0.000 0.186 4 N C 1.643 177.275 175.510 0.204 0.000 1.019 4 N CA 0.627 53.797 53.050 0.200 0.000 0.856 4 N CB -0.242 38.303 38.487 0.096 0.000 0.993 4 N HN 0.127 nan 8.380 nan 0.000 0.426 5 L N 0.227 121.550 121.223 0.168 0.000 2.056 5 L HA -0.082 4.258 4.340 0.000 0.000 0.207 5 L C 2.137 179.088 176.870 0.136 0.000 1.078 5 L CA 1.350 56.265 54.840 0.125 0.000 0.749 5 L CB -1.051 41.066 42.059 0.098 0.000 0.901 5 L HN 0.124 nan 8.230 nan 0.000 0.433 6 Y N -0.918 119.410 120.300 0.048 0.000 2.128 6 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 6 Y C 2.212 178.061 175.900 -0.084 0.000 1.154 6 Y CA 2.010 60.088 58.100 -0.038 0.000 1.149 6 Y CB -0.480 37.934 38.460 -0.078 0.000 0.976 6 Y HN 0.194 nan 8.280 nan 0.000 0.505 7 F N 0.331 120.319 119.950 0.063 0.000 2.146 7 F HA -0.200 4.327 4.527 0.000 0.000 0.298 7 F C 2.764 178.522 175.800 -0.071 0.000 1.096 7 F CA 1.930 59.916 58.000 -0.023 0.000 1.275 7 F CB -0.720 38.312 39.000 0.052 0.000 1.008 7 F HN 0.104 nan 8.300 nan 0.000 0.480 8 Q N 0.549 120.430 119.800 0.135 0.000 2.096 8 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 8 Q C 1.536 177.521 176.000 -0.025 0.000 0.982 8 Q CA 1.031 56.865 55.803 0.051 0.000 0.850 8 Q CB -0.607 28.160 28.738 0.049 0.000 0.901 8 Q HN 0.388 nan 8.270 nan 0.000 0.422 12 D N 2.217 122.593 120.400 -0.040 0.000 2.149 12 D HA -0.034 4.606 4.640 0.000 0.000 0.198 12 D C 1.893 178.171 176.300 -0.036 0.000 0.990 12 D CA 1.214 55.195 54.000 -0.032 0.000 0.839 12 D CB -0.252 40.529 40.800 -0.032 0.000 0.948 12 D HN 0.277 nan 8.370 nan 0.000 0.460 13 V N 0.932 120.812 119.914 -0.057 0.000 2.358 13 V HA -0.186 3.934 4.120 0.000 0.000 0.246 13 V C 2.494 178.565 176.094 -0.038 0.000 1.047 13 V CA 0.958 63.225 62.300 -0.053 0.000 1.035 13 V CB -0.293 31.482 31.823 -0.080 0.000 0.658 13 V HN 0.159 nan 8.190 nan 0.000 0.452 14 I N -0.059 120.486 120.570 -0.042 0.000 2.127 14 I HA -0.266 3.904 4.170 0.000 0.000 0.241 14 I C 2.568 178.677 176.117 -0.012 0.000 1.075 14 I CA 1.832 63.116 61.300 -0.027 0.000 1.334 14 I CB -0.421 37.562 38.000 -0.028 0.000 1.040 14 I HN 0.365 nan 8.210 nan 0.000 0.405 15 E N 0.545 120.738 120.200 -0.010 0.000 2.150 15 E HA -0.138 4.212 4.350 0.000 0.000 0.193 15 E C 2.292 178.898 176.600 0.010 0.000 0.985 15 E CA 1.060 57.462 56.400 0.003 0.000 0.814 15 E CB -0.278 29.423 29.700 0.002 0.000 0.752 15 E HN 0.625 nan 8.360 nan 0.000 0.466 16 G N 1.491 110.291 108.800 0.001 0.000 2.402 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 16 G C 1.563 176.470 174.900 0.011 0.000 1.162 16 G CA 0.250 45.352 45.100 0.003 0.000 0.777 16 G HN 0.095 nan 8.290 nan 0.000 0.539 17 R N -0.610 119.895 120.500 0.008 0.000 2.105 17 R HA -0.050 4.290 4.340 0.000 0.000 0.239 17 R C 2.429 178.754 176.300 0.042 0.000 1.135 17 R CA 1.139 57.250 56.100 0.017 0.000 0.967 17 R CB -0.503 29.802 30.300 0.008 0.000 0.861 17 R HN 0.367 nan 8.270 nan 0.000 0.442 18 L N 1.653 122.905 121.223 0.048 0.000 2.056 18 L HA -0.135 4.205 4.340 0.000 0.000 0.207 18 L C 1.753 178.704 176.870 0.134 0.000 1.078 18 L CA 1.794 56.692 54.840 0.095 0.000 0.749 18 L CB -0.251 41.851 42.059 0.070 0.000 0.901 18 L HN -0.030 nan 8.230 nan 0.000 0.433 19 K N -0.370 120.076 120.400 0.078 0.000 2.103 19 K HA -0.199 4.121 4.320 0.000 0.000 0.207 19 K C 1.893 178.509 176.600 0.028 0.000 1.048 19 K CA 1.825 58.142 56.287 0.050 0.000 0.930 19 K CB -0.226 32.288 32.500 0.024 0.000 0.716 19 K HN 0.472 nan 8.250 nan 0.000 0.444 20 E N 0.708 120.926 120.200 0.030 0.000 2.265 20 E HA -0.140 4.210 4.350 0.000 0.000 0.196 20 E C 1.702 178.318 176.600 0.026 0.000 0.996 20 E CA 0.703 57.114 56.400 0.018 0.000 0.832 20 E CB -0.002 29.708 29.700 0.018 0.000 0.756 20 E HN 0.283 nan 8.360 nan 0.000 0.491 21 L N -0.971 120.296 121.223 0.074 0.000 2.509 21 L HA 0.124 4.464 4.340 0.000 0.000 0.222 21 L C 1.382 178.260 176.870 0.013 0.000 1.123 21 L CA 0.514 55.425 54.840 0.118 0.000 0.856 21 L CB 0.325 42.529 42.059 0.243 0.000 0.985 21 L HN 0.326 nan 8.230 nan 0.000 0.456 22 G N -0.612 108.130 108.800 -0.097 0.000 2.175 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.182 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.182 22 G C -0.145 174.409 174.900 -0.576 0.000 1.003 22 G CA -0.691 44.175 45.100 -0.390 0.000 0.666 22 G HN 0.129 nan 8.290 nan 0.000 0.506 23 F N 1.474 121.420 119.950 -0.007 0.000 2.532 23 F HA 0.695 5.222 4.527 0.000 0.000 0.321 23 F C 0.634 176.429 175.800 -0.008 0.000 1.089 23 F CA -0.253 57.743 58.000 -0.007 0.000 0.926 23 F CB 2.233 41.229 39.000 -0.007 0.000 1.168 23 F HN 0.156 nan 8.300 nan 0.000 0.459 24 T N 0.772 115.426 114.554 0.166 0.000 2.895 24 T HA 0.653 5.003 4.350 0.000 0.000 0.283 24 T C -0.432 174.326 174.700 0.098 0.000 1.014 24 T CA -0.873 61.286 62.100 0.099 0.000 1.037 24 T CB 1.023 69.923 68.868 0.052 0.000 1.006 24 T HN 0.510 nan 8.240 nan 0.000 0.468 25 L N 4.288 125.546 121.223 0.059 0.000 2.455 25 L HA 0.309 4.649 4.340 0.000 0.000 0.272 25 L C -1.324 175.566 176.870 0.032 0.000 1.174 25 L CA -1.602 53.260 54.840 0.035 0.000 0.869 25 L CB 0.209 42.278 42.059 0.016 0.000 1.130 25 L HN 0.626 nan 8.230 nan 0.000 0.474 26 P HA 0.100 nan 4.420 nan 0.000 0.277 26 P C 0.813 178.123 177.300 0.016 0.000 1.271 26 P CA -0.569 62.544 63.100 0.022 0.000 0.795 26 P CB 1.117 32.829 31.700 0.020 0.000 1.101 27 V N -0.617 119.306 119.914 0.014 0.000 2.490 27 V HA -0.088 4.032 4.120 0.000 0.000 0.250 27 V C 1.388 177.494 176.094 0.020 0.000 1.061 27 V CA 2.267 64.576 62.300 0.015 0.000 1.064 27 V CB -1.198 30.632 31.823 0.011 0.000 0.670 27 V HN 0.768 nan 8.190 nan 0.000 0.461 34 N N -0.988 117.698 118.700 -0.023 0.000 2.494 34 N HA 0.118 4.858 4.740 0.000 0.000 0.182 34 N C -0.057 175.528 175.510 0.126 0.000 1.076 34 N CA 1.299 54.380 53.050 0.052 0.000 0.908 34 N CB -0.143 38.395 38.487 0.085 0.000 0.967 34 N HN 0.616 nan 8.380 nan 0.000 0.449 35 Y N -1.130 119.155 120.300 -0.024 0.000 2.509 35 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 35 Y C -0.216 175.656 175.900 -0.046 0.000 1.038 35 Y CA -1.683 56.400 58.100 -0.028 0.000 1.089 35 Y CB 0.769 39.223 38.460 -0.010 0.000 1.241 35 Y HN -0.310 nan 8.280 nan 0.000 0.468 36 V N -1.008 118.893 119.914 -0.022 0.000 2.919 36 V HA 0.551 4.671 4.120 0.000 0.000 0.316 36 V C -2.453 173.588 176.094 -0.088 0.000 1.077 36 V CA -2.591 59.611 62.300 -0.163 0.000 0.977 36 V CB 1.643 33.334 31.823 -0.220 0.000 1.039 36 V HN 0.676 nan 8.190 nan 0.000 0.441 37 P HA 0.126 nan 4.420 nan 0.000 0.223 37 P C -0.327 177.070 177.300 0.162 0.000 1.151 37 P CA 1.177 64.289 63.100 0.021 0.000 0.787 37 P CB -0.143 31.594 31.700 0.061 0.000 0.788 38 F N -3.882 116.109 119.950 0.067 0.000 2.719 38 F HA 0.671 5.198 4.527 0.000 0.000 0.309 38 F C -0.962 174.886 175.800 0.081 0.000 1.138 38 F CA -1.223 56.828 58.000 0.086 0.000 0.943 38 F CB 0.565 39.605 39.000 0.067 0.000 1.304 38 F HN -0.333 nan 8.300 nan 0.000 0.445 39 T N -0.495 114.257 114.554 0.331 0.000 2.901 39 T HA 0.853 5.203 4.350 0.000 0.000 0.293 39 T C -1.170 173.721 174.700 0.318 0.000 1.084 39 T CA -0.774 61.464 62.100 0.231 0.000 1.008 39 T CB 2.177 71.099 68.868 0.090 0.000 1.170 39 T HN 0.786 nan 8.240 nan 0.000 0.509 40 I N 1.370 122.078 120.570 0.231 0.000 2.498 40 I HA 0.568 4.738 4.170 0.000 0.000 0.290 40 I C -0.373 175.829 176.117 0.142 0.000 1.032 40 I CA -0.739 60.682 61.300 0.202 0.000 1.073 40 I CB 2.276 40.370 38.000 0.157 0.000 1.251 40 I HN 0.738 nan 8.210 nan 0.000 0.426 41 S N 4.286 120.081 115.700 0.158 0.000 2.707 41 S HA 0.723 5.193 4.470 0.000 0.000 0.312 41 S C 0.306 174.968 174.600 0.103 0.000 1.116 41 S CA 0.330 58.594 58.200 0.105 0.000 1.078 41 S CB 0.842 64.091 63.200 0.081 0.000 0.997 41 S HN 1.126 nan 8.310 nan 0.000 0.477 42 G N 5.207 114.048 108.800 0.070 0.000 2.596 42 G HA2 -0.352 3.608 3.960 0.000 0.000 0.304 42 G HA3 -0.352 3.608 3.960 0.000 0.000 0.304 42 G C 0.330 175.263 174.900 0.055 0.000 1.189 42 G CA 0.613 45.746 45.100 0.056 0.000 0.986 42 G HN 1.278 nan 8.290 nan 0.000 0.548 43 N N 1.011 119.741 118.700 0.051 0.000 2.273 43 N HA 0.335 5.075 4.740 0.000 0.000 0.231 43 N C 0.156 175.690 175.510 0.039 0.000 1.134 43 N CA 0.054 53.127 53.050 0.038 0.000 0.856 43 N CB 0.016 38.519 38.487 0.026 0.000 1.068 43 N HN 0.618 nan 8.380 nan 0.000 0.510 44 L N 0.778 122.044 121.223 0.072 0.000 2.313 44 L HA 0.460 4.800 4.340 0.000 0.000 0.283 44 L C -0.896 176.048 176.870 0.123 0.000 1.013 44 L CA -1.230 53.648 54.840 0.063 0.000 0.816 44 L CB 1.883 44.003 42.059 0.103 0.000 1.236 44 L HN 0.036 nan 8.230 nan 0.000 0.419 45 L N 4.059 125.303 121.223 0.034 0.000 2.280 45 L HA 0.419 4.759 4.340 0.000 0.000 0.287 45 L C -1.281 175.609 176.870 0.032 0.000 1.023 45 L CA 0.016 54.906 54.840 0.084 0.000 0.819 45 L CB 0.805 42.856 42.059 -0.013 0.000 1.212 45 L HN 0.273 nan 8.230 nan 0.000 0.420 46 Y N 4.538 124.895 120.300 0.096 0.000 2.385 46 Y HA 0.526 5.076 4.550 0.000 0.000 0.341 46 Y C -0.040 175.945 175.900 0.143 0.000 0.965 46 Y CA -0.599 57.559 58.100 0.098 0.000 1.180 46 Y CB 1.586 40.102 38.460 0.093 0.000 1.139 46 Y HN 0.330 nan 8.280 nan 0.000 0.502 47 V N 3.526 123.560 119.914 0.199 0.000 2.427 47 V HA 0.266 4.386 4.120 0.000 0.000 0.286 47 V C 0.202 176.413 176.094 0.195 0.000 1.034 47 V CA -0.835 61.585 62.300 0.201 0.000 0.893 47 V CB 1.462 33.345 31.823 0.100 0.000 0.982 47 V HN 0.778 nan 8.190 nan 0.000 0.452 48 S N 2.786 118.613 115.700 0.211 0.000 2.576 48 S HA 0.296 4.766 4.470 0.000 0.000 0.272 48 S C 0.860 175.564 174.600 0.173 0.000 1.352 48 S CA 0.040 58.358 58.200 0.196 0.000 1.021 48 S CB 0.801 64.129 63.200 0.213 0.000 0.887 48 S HN 1.127 nan 8.310 nan 0.000 0.542 49 G N 1.891 110.801 108.800 0.183 0.000 2.272 49 G HA2 0.216 4.176 3.960 0.000 0.000 0.247 49 G HA3 0.216 4.176 3.960 0.000 0.000 0.247 49 G C -0.366 174.628 174.900 0.157 0.000 1.272 49 G CA -0.292 44.924 45.100 0.192 0.000 0.921 49 G HN 0.459 nan 8.290 nan 0.000 0.495 50 Q N 1.041 120.915 119.800 0.123 0.000 2.266 50 Q HA 0.519 4.859 4.340 0.000 0.000 0.261 50 Q C 0.164 176.214 176.000 0.084 0.000 0.985 50 Q CA -0.504 55.352 55.803 0.088 0.000 0.873 50 Q CB 2.403 31.170 28.738 0.050 0.000 1.306 50 Q HN 0.475 nan 8.270 nan 0.000 0.447 51 L N 2.429 123.692 121.223 0.067 0.000 2.331 51 L HA 0.609 4.949 4.340 0.000 0.000 0.268 51 L C -2.005 174.882 176.870 0.029 0.000 1.015 51 L CA -2.045 52.833 54.840 0.063 0.000 0.807 51 L CB 1.239 43.337 42.059 0.063 0.000 1.293 51 L HN 0.385 nan 8.230 nan 0.000 0.451 55 S N 2.428 118.136 115.700 0.013 0.000 3.641 55 S HA -0.224 4.246 4.470 0.000 0.000 0.346 55 S C 0.953 175.548 174.600 -0.008 0.000 1.074 55 S CA 1.412 59.613 58.200 0.003 0.000 1.026 55 S CB -1.610 61.592 63.200 0.003 0.000 0.908 55 S HN 1.458 nan 8.310 nan 0.000 0.479 56 G N -0.232 108.558 108.800 -0.016 0.000 2.168 56 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 56 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 56 G C -0.195 174.676 174.900 -0.048 0.000 0.997 56 G CA 0.992 46.072 45.100 -0.034 0.000 0.708 56 G HN 0.715 nan 8.290 nan 0.000 0.520 57 K N -0.425 119.952 120.400 -0.037 0.000 2.385 57 K HA 0.602 4.922 4.320 0.000 0.000 0.248 57 K C 0.180 176.757 176.600 -0.038 0.000 0.955 57 K CA -1.251 55.012 56.287 -0.040 0.000 0.816 57 K CB 1.689 34.180 32.500 -0.016 0.000 1.250 57 K HN -0.012 nan 8.250 nan 0.000 0.434 58 I N 2.961 123.506 120.570 -0.042 0.000 2.406 58 I HA -0.000 4.170 4.170 0.000 0.000 0.293 58 I C 1.244 177.366 176.117 0.010 0.000 1.101 58 I CA 0.446 61.736 61.300 -0.017 0.000 1.334 58 I CB 0.304 38.308 38.000 0.006 0.000 1.421 58 I HN 0.860 nan 8.210 nan 0.000 0.513 59 A N 6.943 129.773 122.820 0.016 0.000 2.014 59 A HA 0.110 4.430 4.320 0.000 0.000 0.218 59 A C 0.869 178.467 177.584 0.024 0.000 1.163 59 A CA 0.764 52.815 52.037 0.022 0.000 0.652 59 A CB 0.232 19.253 19.000 0.034 0.000 0.808 59 A HN 0.465 nan 8.150 nan 0.000 0.449 60 V N 0.801 120.731 119.914 0.026 0.000 2.524 60 V HA 0.506 4.626 4.120 0.000 0.000 0.297 60 V C -0.419 175.690 176.094 0.025 0.000 1.035 60 V CA -0.091 62.221 62.300 0.021 0.000 0.867 60 V CB 1.482 33.316 31.823 0.018 0.000 1.004 60 V HN 0.450 nan 8.190 nan 0.000 0.426 61 T N 0.622 115.188 114.554 0.020 0.000 2.906 61 T HA 0.957 5.307 4.350 0.000 0.000 0.295 61 T C 0.079 174.784 174.700 0.008 0.000 1.061 61 T CA -0.084 62.032 62.100 0.027 0.000 1.000 61 T CB 1.959 70.850 68.868 0.038 0.000 1.103 61 T HN 2.120 nan 8.240 nan 0.000 0.486 62 G N 0.639 109.444 108.800 0.009 0.000 2.631 62 G HA2 0.040 4.000 3.960 0.000 0.000 0.504 62 G HA3 0.040 4.000 3.960 0.000 0.000 0.504 62 G C -1.157 173.728 174.900 -0.025 0.000 1.306 62 G CA -0.709 44.386 45.100 -0.007 0.000 0.897 62 G HN 1.010 nan 8.290 nan 0.000 0.520 63 L N 0.174 121.374 121.223 -0.039 0.000 2.292 63 L HA 0.484 4.824 4.340 0.000 0.000 0.284 63 L C 0.981 177.771 176.870 -0.134 0.000 1.065 63 L CA -1.131 53.673 54.840 -0.060 0.000 0.806 63 L CB 1.439 43.479 42.059 -0.033 0.000 1.175 63 L HN 0.484 nan 8.230 nan 0.000 0.431 64 V N 2.895 122.673 119.914 -0.227 0.000 2.529 64 V HA 0.242 4.362 4.120 0.000 0.000 0.292 64 V C 1.212 176.974 176.094 -0.554 0.000 1.028 64 V CA 1.079 63.077 62.300 -0.503 0.000 1.074 64 V CB 0.405 31.756 31.823 -0.787 0.000 0.958 64 V HN 1.146 nan 8.190 nan 0.000 0.481 65 G N 4.020 112.558 108.800 -0.437 0.000 2.194 65 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 65 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 65 G C 0.905 175.772 174.900 -0.054 0.000 0.987 65 G CA 0.677 45.688 45.100 -0.149 0.000 0.635 65 G HN 0.731 nan 8.290 nan 0.000 0.520 66 R N -0.794 119.660 120.500 -0.077 0.000 2.610 66 R HA 0.189 4.529 4.340 0.000 0.000 0.171 66 R C 1.257 177.532 176.300 -0.041 0.000 0.892 66 R CA 0.700 56.778 56.100 -0.037 0.000 1.086 66 R CB -0.039 30.249 30.300 -0.021 0.000 1.320 66 R HN 0.157 nan 8.270 nan 0.000 0.582 67 D N 0.737 121.105 120.400 -0.053 0.000 2.338 67 D HA 0.057 4.697 4.640 0.000 0.000 0.208 67 D C 0.383 176.653 176.300 -0.051 0.000 0.997 67 D CA 0.848 54.823 54.000 -0.041 0.000 0.880 67 D CB 1.120 41.901 40.800 -0.032 0.000 0.980 67 D HN 0.152 nan 8.370 nan 0.000 0.509 68 V N 0.074 119.937 119.914 -0.084 0.000 2.925 68 V HA 0.509 4.629 4.120 0.000 0.000 0.311 68 V C -1.002 175.011 176.094 -0.135 0.000 1.104 68 V CA -1.070 61.176 62.300 -0.091 0.000 0.954 68 V CB 2.536 34.308 31.823 -0.086 0.000 1.022 68 V HN -0.130 nan 8.190 nan 0.000 0.427 69 D N 2.628 122.971 120.400 -0.094 0.000 2.466 69 D HA 0.412 5.052 4.640 0.000 0.000 0.262 69 D C 1.109 177.357 176.300 -0.087 0.000 1.177 69 D CA -0.340 53.607 54.000 -0.087 0.000 1.035 69 D CB 1.365 42.146 40.800 -0.031 0.000 1.105 69 D HN 0.253 nan 8.370 nan 0.000 0.551 70 V N 0.179 120.077 119.914 -0.027 0.000 2.343 70 V HA -0.182 3.938 4.120 0.000 0.000 0.247 70 V C 2.506 178.607 176.094 0.011 0.000 1.051 70 V CA 2.495 64.807 62.300 0.020 0.000 1.036 70 V CB -1.177 30.707 31.823 0.103 0.000 0.654 70 V HN 0.758 nan 8.190 nan 0.000 0.451 71 A N -0.345 122.482 122.820 0.010 0.000 1.877 71 A HA -0.221 4.099 4.320 0.000 0.000 0.216 71 A C 2.490 180.081 177.584 0.011 0.000 1.186 71 A CA 2.363 54.408 52.037 0.014 0.000 0.620 71 A CB -0.758 18.250 19.000 0.013 0.000 0.822 71 A HN 0.510 nan 8.150 nan 0.000 0.443 72 S N -0.194 115.504 115.700 -0.002 0.000 2.382 72 S HA -0.020 4.450 4.470 0.000 0.000 0.228 72 S C 2.271 176.870 174.600 -0.002 0.000 1.027 72 S CA 1.133 59.332 58.200 -0.002 0.000 0.991 72 S CB -0.437 62.754 63.200 -0.015 0.000 0.823 72 S HN 0.798 nan 8.310 nan 0.000 0.469 73 A N 1.314 124.121 122.820 -0.023 0.000 1.930 73 A HA -0.156 4.164 4.320 0.000 0.000 0.217 73 A C 2.091 179.680 177.584 0.010 0.000 1.175 73 A CA 1.316 53.340 52.037 -0.022 0.000 0.627 73 A CB -0.591 18.371 19.000 -0.063 0.000 0.815 73 A HN 0.521 nan 8.150 nan 0.000 0.443 74 Q N -1.123 118.688 119.800 0.019 0.000 2.096 74 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 74 Q C 2.360 178.384 176.000 0.039 0.000 0.982 74 Q CA 1.737 57.557 55.803 0.028 0.000 0.850 74 Q CB -0.183 28.574 28.738 0.031 0.000 0.901 74 Q HN 0.539 nan 8.270 nan 0.000 0.422 75 R N 0.915 121.448 120.500 0.055 0.000 2.091 75 R HA -0.139 4.202 4.340 0.000 0.000 0.238 75 R C 1.985 178.327 176.300 0.069 0.000 1.136 75 R CA 1.697 57.852 56.100 0.092 0.000 0.959 75 R CB -0.843 29.512 30.300 0.091 0.000 0.856 75 R HN 0.278 nan 8.270 nan 0.000 0.437 76 A N 0.233 123.077 122.820 0.041 0.000 1.892 76 A HA -0.164 4.156 4.320 0.000 0.000 0.218 76 A C 2.404 179.992 177.584 0.007 0.000 1.188 76 A CA 2.225 54.279 52.037 0.027 0.000 0.631 76 A CB -1.245 17.768 19.000 0.022 0.000 0.822 76 A HN 0.507 nan 8.150 nan 0.000 0.447 77 A N -0.505 122.316 122.820 0.002 0.000 1.902 77 A HA -0.183 4.137 4.320 0.000 0.000 0.217 77 A C 1.915 179.459 177.584 -0.067 0.000 1.181 77 A CA 1.725 53.750 52.037 -0.020 0.000 0.623 77 A CB -0.581 18.414 19.000 -0.007 0.000 0.818 77 A HN 0.657 nan 8.150 nan 0.000 0.443 78 E N -0.189 119.963 120.200 -0.079 0.000 2.058 78 E HA -0.190 4.160 4.350 0.000 0.000 0.194 78 E C 1.970 178.374 176.600 -0.326 0.000 0.997 78 E CA 1.347 57.617 56.400 -0.217 0.000 0.801 78 E CB -0.324 29.275 29.700 -0.167 0.000 0.746 78 E HN 0.628 nan 8.360 nan 0.000 0.450 79 L N 0.381 121.503 121.223 -0.169 0.000 2.046 79 L HA -0.243 4.097 4.340 0.000 0.000 0.208 79 L C 2.673 179.485 176.870 -0.096 0.000 1.077 79 L CA 0.817 55.589 54.840 -0.113 0.000 0.747 79 L CB -0.445 41.623 42.059 0.016 0.000 0.896 79 L HN 0.345 nan 8.230 nan 0.000 0.432 80 C N -0.241 119.019 119.300 -0.066 0.000 2.398 80 C HA -0.222 4.238 4.460 0.000 0.000 0.276 80 C C 3.150 178.091 174.990 -0.081 0.000 1.222 80 C CA 0.834 59.824 59.018 -0.046 0.000 1.746 80 C CB -1.155 26.572 27.740 -0.023 0.000 2.039 80 C HN 0.640 nan 8.230 nan 0.000 0.470 81 A N 0.069 122.812 122.820 -0.127 0.000 1.902 81 A HA -0.106 4.214 4.320 0.000 0.000 0.217 81 A C 2.280 179.766 177.584 -0.162 0.000 1.181 81 A CA 2.165 54.110 52.037 -0.152 0.000 0.623 81 A CB -0.710 18.183 19.000 -0.179 0.000 0.818 81 A HN 0.391 nan 8.150 nan 0.000 0.443 82 V N 0.559 120.344 119.914 -0.214 0.000 2.427 82 V HA -0.272 3.848 4.120 0.000 0.000 0.248 82 V C 2.171 178.211 176.094 -0.089 0.000 1.051 82 V CA 2.318 64.508 62.300 -0.182 0.000 1.048 82 V CB -1.128 30.546 31.823 -0.247 0.000 0.666 82 V HN 0.631 nan 8.190 nan 0.000 0.456 83 N N -0.006 118.654 118.700 -0.067 0.000 2.188 83 N HA -0.066 4.674 4.740 0.000 0.000 0.184 83 N C 1.725 177.224 175.510 -0.018 0.000 1.018 83 N CA 1.211 54.245 53.050 -0.026 0.000 0.858 83 N CB -0.232 38.249 38.487 -0.009 0.000 0.989 83 N HN 0.420 nan 8.380 nan 0.000 0.426 84 I N 0.531 121.079 120.570 -0.038 0.000 2.179 84 I HA -0.271 3.899 4.170 0.000 0.000 0.242 84 I C 1.818 177.904 176.117 -0.051 0.000 1.088 84 I CA 1.058 62.336 61.300 -0.037 0.000 1.357 84 I CB -0.247 37.714 38.000 -0.066 0.000 1.051 84 I HN 0.159 nan 8.210 nan 0.000 0.409 85 L N 0.380 121.562 121.223 -0.068 0.000 2.083 85 L HA -0.222 4.118 4.340 0.000 0.000 0.209 85 L C 2.835 179.673 176.870 -0.053 0.000 1.083 85 L CA 1.294 56.093 54.840 -0.067 0.000 0.752 85 L CB -0.771 41.246 42.059 -0.071 0.000 0.899 85 L HN 0.264 nan 8.230 nan 0.000 0.433 86 A N -0.656 122.143 122.820 -0.035 0.000 1.902 86 A HA -0.215 4.105 4.320 0.000 0.000 0.217 86 A C 2.268 179.844 177.584 -0.014 0.000 1.181 86 A CA 1.336 53.363 52.037 -0.016 0.000 0.623 86 A CB -0.324 18.676 19.000 0.001 0.000 0.818 86 A HN 0.398 nan 8.150 nan 0.000 0.443 87 Q N -0.341 119.458 119.800 -0.002 0.000 2.123 87 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 87 Q C 2.340 178.223 176.000 -0.194 0.000 0.966 87 Q CA 1.499 57.312 55.803 0.016 0.000 0.845 87 Q CB -0.769 28.042 28.738 0.122 0.000 0.907 87 Q HN 0.501 nan 8.270 nan 0.000 0.439 88 V N 1.556 121.368 119.914 -0.171 0.000 2.343 88 V HA -0.248 3.872 4.120 0.000 0.000 0.247 88 V C 2.475 178.441 176.094 -0.212 0.000 1.051 88 V CA 1.910 64.072 62.300 -0.230 0.000 1.036 88 V CB -0.565 31.174 31.823 -0.139 0.000 0.654 88 V HN 0.338 nan 8.190 nan 0.000 0.451 89 K N 0.402 120.725 120.400 -0.128 0.000 2.032 89 K HA -0.227 4.093 4.320 0.000 0.000 0.209 89 K C 2.223 178.763 176.600 -0.101 0.000 1.048 89 K CA 1.726 57.959 56.287 -0.089 0.000 0.927 89 K CB -0.400 32.072 32.500 -0.047 0.000 0.712 89 K HN 0.420 nan 8.250 nan 0.000 0.441 90 A N 1.032 123.792 122.820 -0.100 0.000 1.883 90 A HA -0.164 4.156 4.320 0.000 0.000 0.217 90 A C 2.349 179.838 177.584 -0.157 0.000 1.186 90 A CA 2.114 54.119 52.037 -0.054 0.000 0.624 90 A CB -0.963 18.086 19.000 0.081 0.000 0.822 90 A HN 0.516 nan 8.150 nan 0.000 0.444 91 A N -0.755 121.739 122.820 -0.543 0.000 1.972 91 A HA 0.047 4.367 4.320 0.000 0.000 0.219 91 A C 1.781 179.202 177.584 -0.270 0.000 1.169 91 A CA 1.417 53.001 52.037 -0.756 0.000 0.635 91 A CB -0.423 17.852 19.000 -1.207 0.000 0.810 91 A HN 0.478 nan 8.150 nan 0.000 0.446 92 L N -1.312 119.790 121.223 -0.200 0.000 2.741 92 L HA 0.181 4.521 4.340 0.000 0.000 0.237 92 L C -0.181 176.647 176.870 -0.071 0.000 1.178 92 L CA -0.113 54.660 54.840 -0.113 0.000 0.973 92 L CB -0.622 41.378 42.059 -0.098 0.000 1.255 92 L HN 0.482 nan 8.230 nan 0.000 0.498 93 N N 0.709 119.377 118.700 -0.055 0.000 2.735 93 N HA -0.229 4.511 4.740 0.000 0.000 0.248 93 N C 0.941 176.439 175.510 -0.021 0.000 1.083 93 N CA 0.507 53.542 53.050 -0.024 0.000 0.703 93 N CB -1.003 37.472 38.487 -0.020 0.000 1.005 93 N HN 0.626 nan 8.380 nan 0.000 0.550 94 G N -1.252 107.533 108.800 -0.025 0.000 2.195 94 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 94 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 94 G C -0.497 174.399 174.900 -0.007 0.000 0.990 94 G CA 0.096 45.188 45.100 -0.013 0.000 0.639 94 G HN 0.437 nan 8.290 nan 0.000 0.514 95 D N 0.577 120.970 120.400 -0.011 0.000 2.479 95 D HA 0.558 5.198 4.640 0.000 0.000 0.247 95 D C 1.702 178.014 176.300 0.020 0.000 1.119 95 D CA -0.475 53.536 54.000 0.020 0.000 0.922 95 D CB 0.569 41.379 40.800 0.017 0.000 1.014 95 D HN 0.141 nan 8.370 nan 0.000 0.510 96 L N 1.062 122.292 121.223 0.012 0.000 2.456 96 L HA -0.110 4.230 4.340 0.000 0.000 0.224 96 L C 2.056 178.948 176.870 0.037 0.000 1.148 96 L CA 0.684 55.526 54.840 0.004 0.000 0.825 96 L CB -0.215 41.835 42.059 -0.014 0.000 0.937 96 L HN 0.316 nan 8.230 nan 0.000 0.450 97 S N -1.208 114.547 115.700 0.091 0.000 2.515 97 S HA -0.106 4.365 4.470 0.000 0.000 0.231 97 S C 1.622 176.396 174.600 0.290 0.000 0.987 97 S CA 0.374 58.660 58.200 0.143 0.000 0.936 97 S CB -0.162 63.126 63.200 0.147 0.000 0.766 97 S HN 0.396 nan 8.310 nan 0.000 0.528 98 K N 0.724 121.257 120.400 0.222 0.000 2.444 98 K HA 0.314 4.634 4.320 0.000 0.000 0.193 98 K C -0.194 176.453 176.600 0.080 0.000 1.024 98 K CA -0.080 56.301 56.287 0.157 0.000 1.077 98 K CB -0.120 32.381 32.500 0.002 0.000 0.833 98 K HN 0.458 nan 8.250 nan 0.000 0.517 99 I N 1.820 122.424 120.570 0.057 0.000 2.587 99 I HA -0.068 4.102 4.170 0.000 0.000 0.284 99 I C 1.343 177.487 176.117 0.045 0.000 1.134 99 I CA 0.266 61.581 61.300 0.024 0.000 1.410 99 I CB 0.647 38.648 38.000 0.001 0.000 1.392 99 I HN 0.119 nan 8.210 nan 0.000 0.545 100 R N 3.853 124.374 120.500 0.035 0.000 2.075 100 R HA 0.151 4.491 4.340 0.000 0.000 0.220 100 R C 0.460 176.774 176.300 0.024 0.000 1.118 100 R CA 0.350 56.474 56.100 0.040 0.000 0.986 100 R CB 0.165 30.488 30.300 0.038 0.000 0.884 100 R HN 0.454 nan 8.270 nan 0.000 0.439 101 R N 0.052 120.559 120.500 0.011 0.000 2.561 101 R HA 0.175 4.515 4.340 0.000 0.000 0.266 101 R C -1.796 174.502 176.300 -0.003 0.000 1.091 101 R CA -0.365 55.740 56.100 0.010 0.000 0.927 101 R CB 1.512 31.818 30.300 0.010 0.000 1.240 101 R HN -0.149 nan 8.270 nan 0.000 0.449 102 V N 7.040 126.959 119.914 0.008 0.000 2.415 102 V HA 0.120 4.240 4.120 0.000 0.000 0.267 102 V C 1.298 177.407 176.094 0.025 0.000 1.042 102 V CA -0.255 62.040 62.300 -0.009 0.000 1.000 102 V CB 0.694 32.504 31.823 -0.021 0.000 1.015 102 V HN 0.720 nan 8.190 nan 0.000 0.478 103 I N 3.227 123.786 120.570 -0.019 0.000 2.339 103 I HA 0.128 4.298 4.170 0.000 0.000 0.245 103 I C 0.972 177.094 176.117 0.009 0.000 1.096 103 I CA 1.150 62.443 61.300 -0.012 0.000 1.408 103 I CB -0.182 37.786 38.000 -0.054 0.000 1.092 103 I HN 0.587 nan 8.210 nan 0.000 0.423 104 K N 0.331 120.714 120.400 -0.029 0.000 2.542 104 K HA 0.573 4.893 4.320 0.000 0.000 0.259 104 K C -1.790 174.762 176.600 -0.080 0.000 0.932 104 K CA -0.306 55.970 56.287 -0.018 0.000 0.820 104 K CB 1.609 34.088 32.500 -0.034 0.000 1.345 104 K HN -0.047 nan 8.250 nan 0.000 0.432 105 L N 3.347 124.525 121.223 -0.075 0.000 2.365 105 L HA 0.545 4.885 4.340 0.000 0.000 0.273 105 L C -0.733 176.053 176.870 -0.141 0.000 1.000 105 L CA -1.025 53.727 54.840 -0.147 0.000 0.819 105 L CB 2.160 44.076 42.059 -0.238 0.000 1.284 105 L HN 0.662 nan 8.230 nan 0.000 0.418 106 N N 1.404 119.967 118.700 -0.227 0.000 2.469 106 N HA 0.462 5.202 4.740 0.000 0.000 0.253 106 N C -0.169 174.887 175.510 -0.756 0.000 0.970 106 N CA -0.296 52.492 53.050 -0.438 0.000 0.940 106 N CB 1.708 39.954 38.487 -0.402 0.000 1.128 106 N HN 0.742 nan 8.380 nan 0.000 0.503 107 G N 1.795 110.250 108.800 -0.574 0.000 2.377 107 G HA2 0.463 4.423 3.960 0.000 0.000 0.316 107 G HA3 0.463 4.423 3.960 0.000 0.000 0.316 107 G C -0.988 173.679 174.900 -0.388 0.000 1.115 107 G CA -0.335 44.516 45.100 -0.414 0.000 0.952 107 G HN 0.372 nan 8.290 nan 0.000 0.441 108 F N 2.280 122.259 119.950 0.048 0.000 2.388 108 F HA 0.449 4.976 4.527 0.000 0.000 0.358 108 F C 0.105 175.940 175.800 0.058 0.000 1.122 108 F CA -1.156 56.876 58.000 0.052 0.000 1.056 108 F CB 2.156 41.182 39.000 0.043 0.000 1.155 108 F HN 0.141 nan 8.300 nan 0.000 0.461 109 V N 3.274 123.328 119.914 0.233 0.000 2.378 109 V HA 0.636 4.756 4.120 0.000 0.000 0.288 109 V C 0.169 176.354 176.094 0.152 0.000 1.016 109 V CA -1.245 61.158 62.300 0.172 0.000 0.840 109 V CB 1.266 33.208 31.823 0.197 0.000 0.994 109 V HN 0.891 nan 8.190 nan 0.000 0.431 110 A N 4.260 127.138 122.820 0.098 0.000 2.484 110 A HA 0.616 4.936 4.320 0.000 0.000 0.268 110 A C 0.423 178.034 177.584 0.044 0.000 1.114 110 A CA 0.185 52.261 52.037 0.065 0.000 0.780 110 A CB -0.019 19.004 19.000 0.038 0.000 1.061 110 A HN 0.787 nan 8.150 nan 0.000 0.505 111 S N 0.835 116.585 115.700 0.083 0.000 2.541 111 S HA 0.565 5.035 4.470 0.000 0.000 0.280 111 S C -0.000 174.664 174.600 0.107 0.000 1.112 111 S CA -0.494 57.783 58.200 0.127 0.000 0.925 111 S CB 1.652 65.036 63.200 0.306 0.000 1.067 111 S HN 1.336 nan 8.310 nan 0.000 0.479 112 V N 0.760 120.736 119.914 0.104 0.000 3.003 112 V HA 0.379 4.499 4.120 0.000 0.000 0.305 112 V C -2.212 173.967 176.094 0.141 0.000 1.078 112 V CA -1.404 60.956 62.300 0.099 0.000 1.083 112 V CB 0.011 31.879 31.823 0.075 0.000 1.039 112 V HN 0.631 nan 8.190 nan 0.000 0.481 113 P HA 0.008 nan 4.420 nan 0.000 0.226 113 P C 0.937 178.286 177.300 0.081 0.000 1.153 113 P CA 0.913 64.062 63.100 0.082 0.000 0.777 113 P CB 0.181 31.913 31.700 0.054 0.000 0.794 114 E N -1.720 118.539 120.200 0.097 0.000 2.435 114 E HA 0.029 4.379 4.350 0.000 0.000 0.195 114 E C 0.224 176.898 176.600 0.123 0.000 1.029 114 E CA 0.018 56.471 56.400 0.088 0.000 0.865 114 E CB -0.570 29.179 29.700 0.081 0.000 0.833 114 E HN 0.224 nan 8.360 nan 0.000 0.510 115 F N 1.099 121.065 119.950 0.028 0.000 2.445 115 F HA 0.197 4.724 4.527 0.000 0.000 0.359 115 F C 0.667 176.493 175.800 0.044 0.000 1.101 115 F CA -0.918 57.101 58.000 0.031 0.000 1.177 115 F CB 0.846 39.862 39.000 0.027 0.000 1.110 115 F HN -0.153 nan 8.300 nan 0.000 0.522 116 V N 1.889 121.321 119.914 -0.803 0.000 3.017 116 V HA 0.400 4.520 4.120 0.000 0.000 0.354 116 V C -0.179 175.613 176.094 -0.504 0.000 1.389 116 V CA -0.176 61.832 62.300 -0.488 0.000 1.163 116 V CB -0.156 31.553 31.823 -0.190 0.000 1.178 116 V HN 0.769 nan 8.190 nan 0.000 0.547 117 E N 0.355 119.887 120.200 -1.115 0.000 2.939 117 E HA 0.232 4.582 4.350 0.000 0.000 0.215 117 E C 0.798 177.187 176.600 -0.351 0.000 1.025 117 E CA -0.244 55.797 56.400 -0.599 0.000 1.259 117 E CB 0.951 30.388 29.700 -0.438 0.000 1.228 117 E HN 0.533 nan 8.360 nan 0.000 0.443 118 Q N 0.152 119.878 119.800 -0.122 0.000 2.170 118 Q HA -0.215 4.125 4.340 0.000 0.000 0.203 118 Q C 1.986 178.044 176.000 0.097 0.000 0.976 118 Q CA 1.510 57.400 55.803 0.145 0.000 0.858 118 Q CB -0.271 28.567 28.738 0.167 0.000 0.907 118 Q HN 0.550 nan 8.270 nan 0.000 0.433 119 H N -0.067 119.004 119.070 0.001 0.000 2.352 119 H HA -0.097 4.459 4.556 0.000 0.000 0.299 119 H C 1.804 177.147 175.328 0.026 0.000 1.097 119 H CA 1.288 57.339 56.048 0.005 0.000 1.311 119 H CB -0.755 28.996 29.762 -0.017 0.000 1.377 119 H HN 0.263 nan 8.280 nan 0.000 0.504 120 L N 0.629 121.530 121.223 -0.535 0.000 2.093 120 L HA -0.108 4.232 4.340 0.000 0.000 0.208 120 L C 2.915 179.745 176.870 -0.067 0.000 1.085 120 L CA 0.787 55.463 54.840 -0.273 0.000 0.755 120 L CB -0.338 41.533 42.059 -0.313 0.000 0.904 120 L HN 0.111 nan 8.230 nan 0.000 0.435 121 V N 0.057 119.972 119.914 0.000 0.000 2.307 121 V HA -0.261 3.859 4.120 0.000 0.000 0.245 121 V C 2.360 178.475 176.094 0.035 0.000 1.045 121 V CA 1.399 63.733 62.300 0.057 0.000 1.024 121 V CB -0.295 31.606 31.823 0.129 0.000 0.651 121 V HN 0.290 nan 8.190 nan 0.000 0.449 122 I N 0.738 121.330 120.570 0.037 0.000 2.676 122 I HA -0.104 4.066 4.170 0.000 0.000 0.259 122 I C 2.149 178.286 176.117 0.034 0.000 1.194 122 I CA 0.963 62.280 61.300 0.027 0.000 1.473 122 I CB -1.635 36.380 38.000 0.026 0.000 1.096 122 I HN 0.367 nan 8.210 nan 0.000 0.443 123 N N 1.705 120.424 118.700 0.032 0.000 2.192 123 N HA -0.153 4.587 4.740 0.000 0.000 0.188 123 N C 2.050 177.577 175.510 0.028 0.000 1.013 123 N CA 1.426 54.497 53.050 0.034 0.000 0.863 123 N CB -0.659 37.839 38.487 0.019 0.000 0.990 123 N HN 0.432 nan 8.380 nan 0.000 0.430 124 G N 0.490 109.302 108.800 0.019 0.000 2.529 124 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 124 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 124 G C 1.629 176.522 174.900 -0.010 0.000 1.177 124 G CA 1.500 46.607 45.100 0.012 0.000 0.773 124 G HN 0.491 nan 8.290 nan 0.000 0.573 125 A N 0.355 123.163 122.820 -0.020 0.000 1.854 125 A HA 0.114 4.434 4.320 0.000 0.000 0.214 125 A C 2.725 180.300 177.584 -0.014 0.000 1.192 125 A CA 2.121 54.125 52.037 -0.056 0.000 0.611 125 A CB -0.665 18.289 19.000 -0.077 0.000 0.832 125 A HN 0.317 nan 8.150 nan 0.000 0.442 126 S N 0.952 116.693 115.700 0.068 0.000 2.370 126 S HA -0.182 4.288 4.470 0.000 0.000 0.226 126 S C 1.891 176.578 174.600 0.145 0.000 1.033 126 S CA 1.539 59.875 58.200 0.226 0.000 1.011 126 S CB -0.512 62.843 63.200 0.258 0.000 0.852 126 S HN 0.644 nan 8.310 nan 0.000 0.457 127 N N 1.566 120.306 118.700 0.067 0.000 2.120 127 N HA -0.024 4.716 4.740 0.000 0.000 0.188 127 N C 1.704 177.233 175.510 0.032 0.000 1.024 127 N CA 0.735 53.811 53.050 0.043 0.000 0.852 127 N CB -0.626 37.881 38.487 0.033 0.000 1.003 127 N HN 0.365 nan 8.380 nan 0.000 0.424 128 L N 0.617 121.846 121.223 0.009 0.000 2.027 128 L HA -0.038 4.302 4.340 0.000 0.000 0.206 128 L C 1.977 178.834 176.870 -0.021 0.000 1.074 128 L CA 1.099 55.927 54.840 -0.021 0.000 0.745 128 L CB -0.205 41.794 42.059 -0.101 0.000 0.898 128 L HN 0.047 nan 8.230 nan 0.000 0.433 129 I N 0.054 120.611 120.570 -0.022 0.000 2.179 129 I HA -0.287 3.883 4.170 0.000 0.000 0.242 129 I C 2.761 178.897 176.117 0.031 0.000 1.088 129 I CA 1.184 62.473 61.300 -0.019 0.000 1.357 129 I CB -0.578 37.381 38.000 -0.068 0.000 1.051 129 I HN 0.365 nan 8.210 nan 0.000 0.409 130 A N 0.293 123.160 122.820 0.078 0.000 1.933 130 A HA -0.197 4.123 4.320 0.000 0.000 0.218 130 A C 2.372 179.972 177.584 0.026 0.000 1.175 130 A CA 2.395 54.468 52.037 0.058 0.000 0.628 130 A CB -1.058 17.971 19.000 0.049 0.000 0.814 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 T N -0.468 114.100 114.554 0.023 0.000 2.708 131 T HA -0.119 4.231 4.350 0.000 0.000 0.266 131 T C 1.848 176.554 174.700 0.010 0.000 1.037 131 T CA 1.708 63.818 62.100 0.016 0.000 1.146 131 T CB -0.392 68.490 68.868 0.023 0.000 0.865 131 T HN 0.149 nan 8.240 nan 0.000 0.435 132 V N 0.915 120.833 119.914 0.006 0.000 2.548 132 V HA 0.050 4.170 4.120 0.000 0.000 0.249 132 V C 2.177 178.266 176.094 -0.009 0.000 1.055 132 V CA 1.295 63.594 62.300 -0.001 0.000 1.065 132 V CB -0.398 31.420 31.823 -0.008 0.000 0.681 132 V HN 0.428 nan 8.190 nan 0.000 0.462 133 L N -1.079 120.141 121.223 -0.005 0.000 2.556 133 L HA 0.442 4.782 4.340 0.000 0.000 0.226 133 L C 1.444 178.312 176.870 -0.003 0.000 1.089 133 L CA 0.644 55.480 54.840 -0.006 0.000 0.864 133 L CB -0.309 41.749 42.059 -0.002 0.000 1.067 133 L HN 0.508 nan 8.230 nan 0.000 0.477 134 G N 1.286 110.087 108.800 0.001 0.000 2.562 134 G HA2 -0.431 3.529 3.960 0.000 0.000 0.250 134 G HA3 -0.431 3.529 3.960 0.000 0.000 0.250 134 G C 0.602 175.506 174.900 0.006 0.000 1.269 134 G CA 0.563 45.663 45.100 0.001 0.000 0.919 134 G HN 0.285 nan 8.290 nan 0.000 0.574 135 E N 1.305 121.506 120.200 0.002 0.000 2.097 135 E HA -0.058 4.292 4.350 0.000 0.000 0.196 135 E C 0.411 177.017 176.600 0.009 0.000 1.000 135 E CA 2.583 58.984 56.400 0.001 0.000 0.804 135 E CB -1.080 28.619 29.700 -0.001 0.000 0.740 135 E HN 0.362 nan 8.360 nan 0.000 0.454 136 P HA -0.049 nan 4.420 nan 0.000 0.221 136 P C 1.116 178.435 177.300 0.032 0.000 1.145 136 P CA 1.742 64.853 63.100 0.018 0.000 0.795 136 P CB -0.231 31.478 31.700 0.015 0.000 0.775 137 G N -0.696 108.128 108.800 0.040 0.000 2.534 137 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 137 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 137 G C 0.706 175.718 174.900 0.186 0.000 1.128 137 G CA -0.115 45.034 45.100 0.082 0.000 0.784 137 G HN 0.242 nan 8.290 nan 0.000 0.542 138 R N 1.522 122.069 120.500 0.079 0.000 2.401 138 R HA 0.257 4.597 4.340 0.000 0.000 0.299 138 R C -0.294 175.997 176.300 -0.015 0.000 1.064 138 R CA 0.019 56.104 56.100 -0.026 0.000 1.000 138 R CB 0.263 30.525 30.300 -0.064 0.000 0.973 138 R HN 0.559 nan 8.270 nan 0.000 0.438 139 H N -0.329 118.724 119.070 -0.027 0.000 2.928 139 H HA 0.528 5.084 4.556 0.000 0.000 0.371 139 H C -0.889 174.421 175.328 -0.030 0.000 1.186 139 H CA -1.090 54.938 56.048 -0.033 0.000 1.134 139 H CB 1.226 30.963 29.762 -0.042 0.000 1.824 139 H HN 0.592 nan 8.280 nan 0.000 0.554 140 A N 1.517 124.375 122.820 0.064 0.000 2.346 140 A HA 0.538 4.858 4.320 0.000 0.000 0.252 140 A C 0.290 177.934 177.584 0.100 0.000 1.089 140 A CA -0.286 51.771 52.037 0.033 0.000 0.797 140 A CB 0.320 19.331 19.000 0.019 0.000 1.047 140 A HN 0.808 nan 8.150 nan 0.000 0.494 141 R N -0.944 119.588 120.500 0.053 0.000 2.663 141 R HA 0.586 4.926 4.340 0.000 0.000 0.267 141 R C -1.447 174.859 176.300 0.011 0.000 1.038 141 R CA -0.135 56.000 56.100 0.059 0.000 0.886 141 R CB 1.925 32.281 30.300 0.093 0.000 1.249 141 R HN 1.163 nan 8.270 nan 0.000 0.463 142 A N 1.335 124.143 122.820 -0.020 0.000 2.401 142 A HA 0.890 5.210 4.320 0.000 0.000 0.310 142 A C -1.529 176.025 177.584 -0.050 0.000 1.075 142 A CA -0.409 51.614 52.037 -0.023 0.000 0.746 142 A CB 1.980 20.971 19.000 -0.015 0.000 1.277 142 A HN 0.729 nan 8.150 nan 0.000 0.425 143 A N 1.099 123.915 122.820 -0.006 0.000 2.375 143 A HA 0.731 5.051 4.320 0.000 0.000 0.295 143 A C -0.598 177.021 177.584 0.058 0.000 1.066 143 A CA -0.088 51.958 52.037 0.015 0.000 0.722 143 A CB 0.956 19.991 19.000 0.059 0.000 1.206 143 A HN 2.280 nan 8.150 nan 0.000 0.435 144 V N -0.011 119.958 119.914 0.092 0.000 3.049 144 V HA 1.004 5.124 4.120 0.000 0.000 0.309 144 V C 0.249 176.448 176.094 0.175 0.000 1.148 144 V CA -0.053 62.328 62.300 0.136 0.000 0.990 144 V CB 1.307 33.234 31.823 0.172 0.000 1.039 144 V HN 1.421 nan 8.190 nan 0.000 0.430 148 S N -1.338 114.365 115.700 0.005 0.000 2.643 148 S HA 0.745 5.215 4.470 0.000 0.000 0.266 148 S C -1.443 173.153 174.600 -0.007 0.000 1.130 148 S CA -0.605 57.596 58.200 0.001 0.000 0.817 148 S CB 0.890 64.082 63.200 -0.013 0.000 1.107 148 S HN 0.833 nan 8.310 nan 0.000 0.471 149 L N 0.221 121.445 121.223 0.001 0.000 2.415 149 L HA 0.643 4.983 4.340 0.000 0.000 0.256 149 L C -2.786 174.086 176.870 0.004 0.000 1.010 149 L CA -2.563 52.282 54.840 0.008 0.000 0.826 149 L CB 2.282 44.375 42.059 0.056 0.000 1.405 149 L HN 0.453 nan 8.230 nan 0.000 0.410 150 P HA 0.048 nan 4.420 nan 0.000 0.261 150 P C -0.419 176.958 177.300 0.128 0.000 1.173 150 P CA 0.396 63.469 63.100 -0.044 0.000 0.760 150 P CB -0.013 31.736 31.700 0.082 0.000 0.783 151 F N 0.404 120.360 119.950 0.011 0.000 2.953 151 F HA -0.285 4.242 4.527 0.000 0.000 0.292 151 F C 1.140 176.946 175.800 0.011 0.000 0.747 151 F CA 0.926 58.935 58.000 0.014 0.000 1.222 151 F CB -2.596 36.417 39.000 0.021 0.000 1.457 151 F HN 0.401 nan 8.300 nan 0.000 0.383 152 N N -0.865 117.895 118.700 0.100 0.000 2.741 152 N HA -0.179 4.561 4.740 0.000 0.000 0.250 152 N C 0.300 175.861 175.510 0.085 0.000 1.115 152 N CA 0.806 53.897 53.050 0.068 0.000 0.724 152 N CB -0.982 37.537 38.487 0.053 0.000 1.090 152 N HN 0.887 nan 8.380 nan 0.000 0.558 153 A N -0.481 122.412 122.820 0.122 0.000 2.531 153 A HA 0.319 4.639 4.320 0.000 0.000 0.236 153 A C 1.484 179.109 177.584 0.069 0.000 1.062 153 A CA 0.803 52.901 52.037 0.101 0.000 0.760 153 A CB 0.181 19.256 19.000 0.126 0.000 0.995 153 A HN 0.386 nan 8.150 nan 0.000 0.501 154 S N 0.041 115.770 115.700 0.048 0.000 2.436 154 S HA 0.134 4.604 4.470 0.000 0.000 0.228 154 S C 0.459 175.089 174.600 0.050 0.000 1.014 154 S CA 1.024 59.240 58.200 0.027 0.000 0.950 154 S CB -0.118 63.081 63.200 -0.003 0.000 0.784 154 S HN 0.612 nan 8.310 nan 0.000 0.504 155 V N 0.797 120.752 119.914 0.069 0.000 2.971 155 V HA 0.523 4.643 4.120 0.000 0.000 0.309 155 V C -0.758 175.407 176.094 0.118 0.000 1.130 155 V CA -0.940 61.415 62.300 0.092 0.000 0.964 155 V CB 2.351 34.209 31.823 0.057 0.000 1.029 155 V HN 0.179 nan 8.190 nan 0.000 0.427 156 E N 3.047 123.355 120.200 0.180 0.000 2.314 156 E HA 0.752 5.102 4.350 0.000 0.000 0.272 156 E C -2.004 174.727 176.600 0.218 0.000 0.884 156 E CA -0.649 55.883 56.400 0.221 0.000 0.753 156 E CB 2.429 32.301 29.700 0.287 0.000 1.213 156 E HN 0.695 nan 8.360 nan 0.000 0.432 157 I N 3.611 124.254 120.570 0.121 0.000 2.571 157 I HA 0.250 4.420 4.170 0.000 0.000 0.289 157 I C -0.976 175.156 176.117 0.025 0.000 1.115 157 I CA -0.956 60.329 61.300 -0.025 0.000 1.045 157 I CB 1.793 39.746 38.000 -0.077 0.000 1.238 157 I HN 0.559 nan 8.210 nan 0.000 0.424 158 D N 5.549 125.954 120.400 0.008 0.000 2.442 158 D HA 0.868 5.508 4.640 0.000 0.000 0.254 158 D C -0.754 175.529 176.300 -0.029 0.000 1.069 158 D CA -0.724 53.311 54.000 0.058 0.000 1.017 158 D CB 2.128 43.032 40.800 0.174 0.000 1.172 158 D HN 0.655 nan 8.370 nan 0.000 0.561 159 A N -0.389 122.422 122.820 -0.015 0.000 2.594 159 A HA 0.645 4.965 4.320 0.000 0.000 0.295 159 A C -1.356 176.153 177.584 -0.125 0.000 1.071 159 A CA -0.865 51.122 52.037 -0.084 0.000 0.685 159 A CB 1.065 20.004 19.000 -0.103 0.000 1.285 159 A HN 0.529 nan 8.150 nan 0.000 0.405 160 I N 1.224 121.674 120.570 -0.199 0.000 2.436 160 I HA 0.565 4.735 4.170 0.000 0.000 0.289 160 I C -0.980 175.012 176.117 -0.208 0.000 1.010 160 I CA -0.950 60.145 61.300 -0.341 0.000 1.098 160 I CB 2.083 39.798 38.000 -0.476 0.000 1.266 160 I HN 0.330 nan 8.210 nan 0.000 0.434 161 V N 5.083 124.889 119.914 -0.179 0.000 2.638 161 V HA 0.315 4.435 4.120 0.000 0.000 0.306 161 V C -0.205 175.841 176.094 -0.079 0.000 1.052 161 V CA -0.737 61.500 62.300 -0.106 0.000 0.885 161 V CB 2.002 33.771 31.823 -0.090 0.000 0.999 161 V HN 0.745 nan 8.190 nan 0.000 0.424 162 E N 4.943 125.113 120.200 -0.049 0.000 2.259 162 E HA 0.593 4.944 4.350 0.000 0.000 0.281 162 E C -0.846 175.748 176.600 -0.010 0.000 1.027 162 E CA -0.401 55.985 56.400 -0.022 0.000 0.838 162 E CB 1.130 30.825 29.700 -0.009 0.000 1.066 162 E HN 0.732 nan 8.360 nan 0.000 0.401 163 I N 0.465 121.033 120.570 -0.004 0.000 3.002 163 I HA 0.534 4.704 4.170 0.000 0.000 0.310 163 I C -0.228 175.894 176.117 0.009 0.000 1.087 163 I CA -1.186 60.113 61.300 -0.002 0.000 1.017 163 I CB 1.821 39.808 38.000 -0.021 0.000 1.226 163 I HN 0.305 nan 8.210 nan 0.000 0.443 164 D N 0.000 120.406 120.400 0.010 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 54.001 54.000 0.002 0.000 0.868 164 D CB 0.000 40.804 40.800 0.006 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683