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 3gz8_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMTEAEYLAN YDPKAFKAQL LTVDAVLFTY HDQQLKVLLV QRSNHPFLGL DATA SEQUENCE WGLPGGFIDE TCDESLEQTV LRKLAEKTAV VPPYIEQLCT VGNNSRDARG DATA SEQUENCE WSVTVCYTAL MSYQACQIQI ASVSDVKWWP LADVLQMPLA FDHLQLIEQA DATA SEQUENCE RERLTQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.341 175.328 0.021 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.770 29.762 0.012 0.000 1.292 1 M N 3.663 123.337 119.600 0.123 0.000 2.269 1 M HA 0.038 4.519 4.480 0.001 0.000 0.350 1 M C 0.770 177.116 176.300 0.076 0.000 1.429 1 M CA 0.608 55.970 55.300 0.103 0.000 1.063 1 M CB 0.457 33.127 32.600 0.117 0.000 1.841 1 M HN 0.256 nan 8.290 nan 0.000 0.455 2 T N 0.743 115.345 114.554 0.081 0.000 2.849 2 T HA 0.173 4.523 4.350 0.001 0.000 0.284 2 T C 0.776 175.524 174.700 0.080 0.000 1.004 2 T CA -0.607 61.529 62.100 0.060 0.000 1.021 2 T CB 1.250 70.152 68.868 0.056 0.000 1.013 2 T HN 0.830 nan 8.240 nan 0.000 0.527 3 E N 0.923 121.153 120.200 0.050 0.000 2.058 3 E HA -0.138 4.213 4.350 0.001 0.000 0.194 3 E C 2.372 179.049 176.600 0.128 0.000 0.997 3 E CA 1.552 57.995 56.400 0.071 0.000 0.801 3 E CB -0.687 29.026 29.700 0.021 0.000 0.746 3 E HN 0.818 nan 8.360 nan 0.000 0.450 4 A N 0.832 123.703 122.820 0.085 0.000 1.892 4 A HA -0.319 4.002 4.320 0.001 0.000 0.218 4 A C 2.131 179.769 177.584 0.090 0.000 1.188 4 A CA 2.052 54.135 52.037 0.076 0.000 0.631 4 A CB -0.764 18.267 19.000 0.051 0.000 0.822 4 A HN 0.465 nan 8.150 nan 0.000 0.447 5 E N -1.845 118.414 120.200 0.100 0.000 2.072 5 E HA -0.236 4.115 4.350 0.001 0.000 0.191 5 E C 1.844 178.522 176.600 0.130 0.000 0.985 5 E CA 1.292 57.751 56.400 0.098 0.000 0.801 5 E CB -0.377 29.377 29.700 0.090 0.000 0.750 5 E HN 0.687 nan 8.360 nan 0.000 0.452 6 Y N 1.232 121.562 120.300 0.050 0.000 2.114 6 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 6 Y C 1.868 177.825 175.900 0.095 0.000 1.165 6 Y CA 2.026 60.168 58.100 0.071 0.000 1.148 6 Y CB -0.246 38.239 38.460 0.042 0.000 0.972 6 Y HN 0.053 nan 8.280 nan 0.000 0.504 7 L N -0.428 120.848 121.223 0.089 0.000 2.056 7 L HA -0.193 4.147 4.340 0.001 0.000 0.207 7 L C 2.824 179.701 176.870 0.012 0.000 1.078 7 L CA 1.063 55.908 54.840 0.008 0.000 0.749 7 L CB -1.050 41.048 42.059 0.066 0.000 0.901 7 L HN 0.341 nan 8.230 nan 0.000 0.433 8 A N 0.420 123.256 122.820 0.027 0.000 1.908 8 A HA -0.197 4.124 4.320 0.001 0.000 0.218 8 A C 1.791 179.378 177.584 0.005 0.000 1.181 8 A CA 1.968 54.018 52.037 0.021 0.000 0.627 8 A CB -0.478 18.538 19.000 0.026 0.000 0.818 8 A HN 0.481 nan 8.150 nan 0.000 0.445 9 N N -1.779 116.914 118.700 -0.012 0.000 2.322 9 N HA 0.076 4.817 4.740 0.001 0.000 0.194 9 N C -0.322 175.148 175.510 -0.066 0.000 1.126 9 N CA -0.084 52.947 53.050 -0.033 0.000 0.845 9 N CB -0.152 38.323 38.487 -0.019 0.000 0.976 9 N HN 0.580 nan 8.380 nan 0.000 0.475 10 Y N 1.813 121.987 120.300 -0.211 0.000 2.402 10 Y HA 0.190 4.741 4.550 0.002 0.000 0.333 10 Y C -0.488 175.350 175.900 -0.103 0.000 1.076 10 Y CA -0.466 57.487 58.100 -0.246 0.000 1.299 10 Y CB 0.491 38.739 38.460 -0.354 0.000 1.197 10 Y HN -0.127 nan 8.280 nan 0.000 0.517 11 D N 8.632 128.542 120.400 -0.816 0.000 2.473 11 D HA 0.316 4.957 4.640 0.001 0.000 0.253 11 D C -2.054 173.880 176.300 -0.610 0.000 1.233 11 D CA -2.176 51.493 54.000 -0.551 0.000 0.908 11 D CB 1.722 42.338 40.800 -0.307 0.000 1.170 11 D HN 0.304 nan 8.370 nan 0.000 0.558 12 P HA -0.097 nan 4.420 nan 0.000 0.219 12 P C 0.784 178.095 177.300 0.018 0.000 1.150 12 P CA 0.659 63.712 63.100 -0.079 0.000 0.814 12 P CB 0.397 32.134 31.700 0.062 0.000 0.787 13 K N 0.010 120.358 120.400 -0.087 0.000 2.585 13 K HA 0.049 4.369 4.320 0.001 0.000 0.194 13 K C 1.841 178.335 176.600 -0.177 0.000 1.037 13 K CA 0.711 56.945 56.287 -0.089 0.000 0.964 13 K CB -0.374 32.074 32.500 -0.087 0.000 0.787 13 K HN 0.064 nan 8.250 nan 0.000 0.488 14 A N 0.405 123.022 122.820 -0.337 0.000 2.238 14 A HA 0.105 4.426 4.320 0.001 0.000 0.208 14 A C -0.054 176.996 177.584 -0.889 0.000 1.177 14 A CA 0.414 52.066 52.037 -0.641 0.000 0.804 14 A CB -0.043 18.442 19.000 -0.858 0.000 0.823 14 A HN 0.098 nan 8.150 nan 0.000 0.482 15 F N -1.278 118.625 119.950 -0.077 0.000 2.576 15 F HA 0.501 5.029 4.527 0.001 0.000 0.313 15 F C 0.092 175.867 175.800 -0.043 0.000 1.078 15 F CA -1.551 56.418 58.000 -0.051 0.000 0.921 15 F CB 1.419 40.395 39.000 -0.039 0.000 1.232 15 F HN -0.137 nan 8.300 nan 0.000 0.459 16 K N 2.044 122.527 120.400 0.138 0.000 2.447 16 K HA 0.552 4.872 4.320 0.001 0.000 0.281 16 K C -0.750 175.888 176.600 0.062 0.000 1.031 16 K CA 0.184 56.511 56.287 0.067 0.000 1.019 16 K CB 0.283 32.807 32.500 0.040 0.000 0.918 16 K HN 0.737 nan 8.250 nan 0.000 0.476 17 A N 4.204 127.056 122.820 0.053 0.000 2.330 17 A HA 0.559 4.880 4.320 0.001 0.000 0.329 17 A C -0.969 176.652 177.584 0.062 0.000 1.135 17 A CA -0.727 51.339 52.037 0.049 0.000 0.817 17 A CB 1.023 20.060 19.000 0.061 0.000 1.269 17 A HN 0.768 nan 8.150 nan 0.000 0.469 18 Q N -0.278 119.565 119.800 0.072 0.000 2.240 18 Q HA 0.645 4.986 4.340 0.001 0.000 0.260 18 Q C -0.836 175.276 176.000 0.186 0.000 1.018 18 Q CA -0.428 55.464 55.803 0.149 0.000 0.898 18 Q CB 1.285 30.112 28.738 0.148 0.000 1.301 18 Q HN 0.640 nan 8.270 nan 0.000 0.469 19 L N 1.507 122.875 121.223 0.242 0.000 2.331 19 L HA 0.372 4.713 4.340 0.001 0.000 0.278 19 L C -0.863 176.135 176.870 0.213 0.000 1.106 19 L CA -0.663 54.338 54.840 0.269 0.000 0.824 19 L CB 0.416 42.651 42.059 0.293 0.000 1.142 19 L HN 0.346 nan 8.230 nan 0.000 0.443 20 L N 4.216 125.575 121.223 0.227 0.000 2.372 20 L HA 0.601 4.942 4.340 0.001 0.000 0.274 20 L C -0.102 176.790 176.870 0.037 0.000 0.988 20 L CA 0.142 55.057 54.840 0.125 0.000 0.833 20 L CB 1.734 43.872 42.059 0.132 0.000 1.236 20 L HN 0.729 nan 8.230 nan 0.000 0.410 21 T N 1.681 116.172 114.554 -0.105 0.000 2.864 21 T HA 0.871 5.222 4.350 0.001 0.000 0.289 21 T C -0.340 174.282 174.700 -0.130 0.000 1.082 21 T CA -0.337 61.613 62.100 -0.250 0.000 1.009 21 T CB 1.554 70.128 68.868 -0.491 0.000 1.234 21 T HN 0.700 nan 8.240 nan 0.000 0.526 22 V N -1.894 117.942 119.914 -0.131 0.000 2.960 22 V HA 0.870 4.991 4.120 0.001 0.000 0.315 22 V C -1.452 174.578 176.094 -0.108 0.000 1.087 22 V CA -0.833 61.442 62.300 -0.042 0.000 0.982 22 V CB 1.924 33.766 31.823 0.031 0.000 1.039 22 V HN 1.013 nan 8.190 nan 0.000 0.437 23 D N 0.992 121.350 120.400 -0.069 0.000 2.756 23 D HA 0.754 5.395 4.640 0.001 0.000 0.226 23 D C -0.878 175.377 176.300 -0.075 0.000 1.186 23 D CA -0.125 53.781 54.000 -0.158 0.000 0.845 23 D CB 2.405 43.023 40.800 -0.303 0.000 1.610 23 D HN 1.134 nan 8.370 nan 0.000 0.465 24 A N 1.146 123.887 122.820 -0.132 0.000 2.356 24 A HA 0.603 4.924 4.320 0.001 0.000 0.310 24 A C -0.855 176.608 177.584 -0.202 0.000 1.075 24 A CA -0.614 51.356 52.037 -0.111 0.000 0.746 24 A CB 1.367 20.299 19.000 -0.113 0.000 1.221 24 A HN 0.261 nan 8.150 nan 0.000 0.443 25 V N 4.305 124.084 119.914 -0.225 0.000 2.293 25 V HA 0.315 4.436 4.120 0.001 0.000 0.275 25 V C -0.281 175.539 176.094 -0.457 0.000 1.021 25 V CA -0.105 61.967 62.300 -0.379 0.000 0.815 25 V CB 0.419 31.983 31.823 -0.432 0.000 1.025 25 V HN 0.732 nan 8.190 nan 0.000 0.448 26 L N 4.894 125.879 121.223 -0.395 0.000 2.325 26 L HA 0.664 5.005 4.340 0.001 0.000 0.279 26 L C -0.780 176.030 176.870 -0.099 0.000 1.054 26 L CA -0.299 54.406 54.840 -0.225 0.000 0.804 26 L CB 1.406 43.407 42.059 -0.097 0.000 1.200 26 L HN 0.363 nan 8.230 nan 0.000 0.436 27 F N 0.296 120.365 119.950 0.198 0.000 2.563 27 F HA 0.643 5.170 4.527 0.001 0.000 0.316 27 F C 0.295 176.137 175.800 0.070 0.000 1.076 27 F CA -0.660 57.422 58.000 0.136 0.000 0.921 27 F CB 2.408 41.394 39.000 -0.023 0.000 1.209 27 F HN 0.267 nan 8.300 nan 0.000 0.462 28 T N 1.712 116.365 114.554 0.165 0.000 2.923 28 T HA 0.518 4.869 4.350 0.001 0.000 0.311 28 T C -1.852 172.735 174.700 -0.189 0.000 1.183 28 T CA -0.461 61.572 62.100 -0.112 0.000 1.020 28 T CB 0.629 69.223 68.868 -0.457 0.000 1.165 28 T HN 0.255 nan 8.240 nan 0.000 0.482 29 Y N 3.194 123.518 120.300 0.040 0.000 2.341 29 Y HA 0.572 5.123 4.550 0.001 0.000 0.340 29 Y C 0.368 176.302 175.900 0.057 0.000 0.997 29 Y CA -0.346 57.775 58.100 0.036 0.000 1.149 29 Y CB 0.758 39.227 38.460 0.014 0.000 1.171 29 Y HN 0.658 nan 8.280 nan 0.000 0.494 30 H N 1.908 121.013 119.070 0.058 0.000 3.029 30 H HA 0.309 4.865 4.556 0.001 0.000 0.358 30 H C -0.918 174.367 175.328 -0.071 0.000 1.129 30 H CA -1.125 54.880 56.048 -0.073 0.000 1.230 30 H CB 1.122 30.763 29.762 -0.200 0.000 1.827 30 H HN 0.553 nan 8.280 nan 0.000 0.530 31 D N 4.223 124.302 120.400 -0.534 0.000 2.723 31 D HA -0.210 4.431 4.640 0.001 0.000 0.236 31 D C -0.091 176.119 176.300 -0.150 0.000 1.138 31 D CA 1.491 55.273 54.000 -0.364 0.000 0.676 31 D CB -0.936 39.657 40.800 -0.345 0.000 1.069 31 D HN 0.849 nan 8.370 nan 0.000 0.430 32 Q N -2.743 117.001 119.800 -0.094 0.000 2.468 32 Q HA -0.306 4.034 4.340 0.001 0.000 0.256 32 Q C 0.330 176.343 176.000 0.022 0.000 0.984 32 Q CA 1.790 57.567 55.803 -0.043 0.000 1.110 32 Q CB -0.989 27.712 28.738 -0.063 0.000 1.527 32 Q HN 0.824 nan 8.270 nan 0.000 0.535 33 Q N -0.650 119.199 119.800 0.082 0.000 2.456 33 Q HA 0.643 4.984 4.340 0.001 0.000 0.283 33 Q C -1.071 175.071 176.000 0.237 0.000 1.084 33 Q CA -1.226 54.665 55.803 0.147 0.000 0.801 33 Q CB 1.457 30.243 28.738 0.081 0.000 1.434 33 Q HN 0.082 nan 8.270 nan 0.000 0.419 34 L N 1.747 123.100 121.223 0.216 0.000 2.360 34 L HA 0.407 4.747 4.340 0.001 0.000 0.276 34 L C -1.035 175.883 176.870 0.080 0.000 1.121 34 L CA 0.647 55.492 54.840 0.009 0.000 0.845 34 L CB 0.288 42.293 42.059 -0.091 0.000 1.143 34 L HN 0.645 nan 8.230 nan 0.000 0.452 35 K N 3.513 123.988 120.400 0.126 0.000 2.340 35 K HA 0.751 5.072 4.320 0.001 0.000 0.244 35 K C -1.650 175.257 176.600 0.511 0.000 0.973 35 K CA -0.951 55.523 56.287 0.312 0.000 0.828 35 K CB 2.729 35.433 32.500 0.340 0.000 1.226 35 K HN 0.408 nan 8.250 nan 0.000 0.437 36 V N 2.793 123.011 119.914 0.507 0.000 2.709 36 V HA 0.368 4.489 4.120 0.001 0.000 0.308 36 V C -1.488 174.721 176.094 0.191 0.000 1.062 36 V CA -1.065 61.451 62.300 0.360 0.000 0.901 36 V CB 1.757 33.715 31.823 0.224 0.000 1.003 36 V HN 0.622 nan 8.190 nan 0.000 0.425 37 L N 7.593 128.704 121.223 -0.187 0.000 2.369 37 L HA 0.544 4.885 4.340 0.001 0.000 0.279 37 L C -0.801 175.939 176.870 -0.217 0.000 1.108 37 L CA 0.761 55.257 54.840 -0.573 0.000 0.852 37 L CB 0.136 41.513 42.059 -1.135 0.000 1.169 37 L HN 0.633 nan 8.230 nan 0.000 0.452 38 L N 5.682 126.914 121.223 0.014 0.000 2.354 38 L HA 0.771 5.112 4.340 0.001 0.000 0.264 38 L C -0.614 176.484 176.870 0.379 0.000 1.008 38 L CA -1.171 53.780 54.840 0.184 0.000 0.819 38 L CB 2.162 44.328 42.059 0.179 0.000 1.339 38 L HN 0.457 nan 8.230 nan 0.000 0.420 39 V N -0.658 119.453 119.914 0.329 0.000 2.960 39 V HA 0.562 4.683 4.120 0.001 0.000 0.315 39 V C -0.806 175.258 176.094 -0.050 0.000 1.087 39 V CA -0.764 61.655 62.300 0.197 0.000 0.982 39 V CB 1.785 33.628 31.823 0.033 0.000 1.039 39 V HN 0.900 nan 8.190 nan 0.000 0.437 40 Q N 2.335 121.832 119.800 -0.504 0.000 2.314 40 Q HA 0.501 4.842 4.340 0.001 0.000 0.259 40 Q C -0.348 175.413 176.000 -0.397 0.000 0.951 40 Q CA -0.651 54.635 55.803 -0.862 0.000 0.909 40 Q CB 1.211 29.162 28.738 -1.312 0.000 1.236 40 Q HN 0.817 nan 8.270 nan 0.000 0.444 41 R N 2.450 122.778 120.500 -0.287 0.000 2.442 41 R HA 0.141 4.481 4.340 0.001 0.000 0.291 41 R C 0.289 176.494 176.300 -0.158 0.000 1.069 41 R CA 0.012 56.023 56.100 -0.148 0.000 1.022 41 R CB 0.664 30.922 30.300 -0.070 0.000 0.976 41 R HN 0.651 nan 8.270 nan 0.000 0.443 42 S N 1.365 117.001 115.700 -0.107 0.000 2.535 42 S HA 0.080 4.551 4.470 0.001 0.000 0.214 42 S C 0.175 174.718 174.600 -0.095 0.000 0.980 42 S CA -0.100 58.039 58.200 -0.102 0.000 0.907 42 S CB 0.104 63.263 63.200 -0.068 0.000 0.790 42 S HN 0.528 nan 8.310 nan 0.000 0.510 43 N N 0.985 119.647 118.700 -0.063 0.000 2.362 43 N HA 0.420 5.161 4.740 0.001 0.000 0.299 43 N C -0.923 174.553 175.510 -0.056 0.000 1.170 43 N CA -0.505 52.535 53.050 -0.018 0.000 0.825 43 N CB 0.659 39.197 38.487 0.084 0.000 1.299 43 N HN 0.151 nan 8.380 nan 0.000 0.502 44 H N -0.280 118.809 119.070 0.031 0.000 2.603 44 H HA 0.312 4.869 4.556 0.001 0.000 0.370 44 H C -1.545 173.834 175.328 0.085 0.000 1.225 44 H CA -0.575 55.476 56.048 0.005 0.000 1.410 44 H CB 0.135 29.878 29.762 -0.032 0.000 1.495 44 H HN 0.386 nan 8.280 nan 0.000 0.602 45 P HA 0.094 nan 4.420 nan 0.000 0.277 45 P C -0.593 176.623 177.300 -0.140 0.000 1.271 45 P CA -0.484 62.563 63.100 -0.088 0.000 0.795 45 P CB 0.547 32.036 31.700 -0.351 0.000 1.101 46 F N -4.465 115.350 119.950 -0.224 0.000 3.080 46 F HA -0.200 4.328 4.527 0.001 0.000 0.292 46 F C 0.753 176.406 175.800 -0.245 0.000 0.891 46 F CA -0.051 57.777 58.000 -0.287 0.000 1.086 46 F CB -2.458 36.252 39.000 -0.484 0.000 1.095 46 F HN 0.148 nan 8.300 nan 0.000 0.633 47 L N 0.881 122.005 121.223 -0.165 0.000 2.540 47 L HA 0.430 4.771 4.340 0.001 0.000 0.276 47 L C 1.376 178.139 176.870 -0.179 0.000 1.212 47 L CA 1.480 56.167 54.840 -0.254 0.000 0.893 47 L CB 0.750 42.481 42.059 -0.547 0.000 1.138 47 L HN 0.630 nan 8.230 nan 0.000 0.491 48 G N 3.275 111.961 108.800 -0.190 0.000 2.253 48 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 48 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 48 G C 0.141 174.897 174.900 -0.240 0.000 0.998 48 G CA 0.236 45.217 45.100 -0.199 0.000 0.621 48 G HN 0.564 nan 8.290 nan 0.000 0.524 49 L N 0.048 121.168 121.223 -0.171 0.000 2.473 49 L HA 0.533 4.874 4.340 0.001 0.000 0.268 49 L C 0.768 177.477 176.870 -0.269 0.000 1.215 49 L CA -0.213 54.541 54.840 -0.144 0.000 0.823 49 L CB 0.229 42.251 42.059 -0.061 0.000 1.099 49 L HN 0.258 nan 8.230 nan 0.000 0.483 50 W N 1.041 122.257 121.300 -0.140 0.000 2.261 50 W HA 0.564 5.224 4.660 0.001 0.000 0.323 50 W C 0.610 177.044 176.519 -0.142 0.000 1.243 50 W CA 0.187 57.433 57.345 -0.164 0.000 1.210 50 W CB 0.931 30.187 29.460 -0.340 0.000 1.149 50 W HN 0.524 nan 8.180 nan 0.000 0.562 51 G N 1.121 110.021 108.800 0.165 0.000 2.663 51 G HA2 0.590 4.551 3.960 0.001 0.000 0.299 51 G HA3 0.590 4.551 3.960 0.001 0.000 0.299 51 G C -1.690 173.354 174.900 0.240 0.000 1.372 51 G CA -1.270 43.971 45.100 0.235 0.000 0.781 51 G HN 0.382 nan 8.290 nan 0.000 0.491 52 L N 1.788 123.187 121.223 0.293 0.000 2.426 52 L HA 0.290 4.631 4.340 0.001 0.000 0.271 52 L C -1.749 175.096 176.870 -0.042 0.000 1.169 52 L CA -1.362 53.431 54.840 -0.077 0.000 0.836 52 L CB 0.938 42.719 42.059 -0.463 0.000 1.112 52 L HN 0.258 nan 8.230 nan 0.000 0.465 53 P HA 0.251 nan 4.420 nan 0.000 0.276 53 P C -0.292 176.941 177.300 -0.112 0.000 1.243 53 P CA 0.015 63.068 63.100 -0.078 0.000 0.768 53 P CB 1.376 33.012 31.700 -0.106 0.000 0.856 54 G N 0.831 109.577 108.800 -0.089 0.000 2.731 54 G HA2 0.773 4.734 3.960 0.001 0.000 0.309 54 G HA3 0.773 4.734 3.960 0.001 0.000 0.309 54 G C -0.775 174.048 174.900 -0.127 0.000 1.273 54 G CA -0.342 44.681 45.100 -0.128 0.000 0.798 54 G HN 0.758 nan 8.290 nan 0.000 0.509 55 G N -2.057 106.613 108.800 -0.216 0.000 2.362 55 G HA2 0.475 4.436 3.960 0.001 0.000 0.288 55 G HA3 0.475 4.436 3.960 0.001 0.000 0.288 55 G C -1.515 173.186 174.900 -0.331 0.000 1.305 55 G CA -0.844 44.097 45.100 -0.265 0.000 0.910 55 G HN 0.735 nan 8.290 nan 0.000 0.518 56 F N 0.471 120.420 119.950 -0.003 0.000 2.377 56 F HA 0.623 5.150 4.527 0.001 0.000 0.328 56 F C 1.412 177.213 175.800 0.003 0.000 1.094 56 F CA -0.606 57.397 58.000 0.004 0.000 1.093 56 F CB 1.049 40.056 39.000 0.012 0.000 1.214 56 F HN 0.297 nan 8.300 nan 0.000 0.518 57 I N 1.822 122.515 120.570 0.205 0.000 2.710 57 I HA -0.019 4.151 4.170 0.001 0.000 0.286 57 I C -0.140 176.042 176.117 0.109 0.000 1.181 57 I CA 0.488 61.859 61.300 0.118 0.000 1.430 57 I CB 0.238 38.298 38.000 0.101 0.000 1.367 57 I HN 0.469 nan 8.210 nan 0.000 0.577 58 D N 5.963 126.404 120.400 0.067 0.000 2.454 58 D HA 0.146 4.787 4.640 0.001 0.000 0.247 58 D C 0.584 176.905 176.300 0.034 0.000 1.129 58 D CA -0.385 53.644 54.000 0.048 0.000 0.877 58 D CB 0.952 41.776 40.800 0.040 0.000 1.082 58 D HN 0.491 nan 8.370 nan 0.000 0.537 59 E N 1.010 121.229 120.200 0.033 0.000 2.409 59 E HA -0.113 4.238 4.350 0.001 0.000 0.198 59 E C 1.514 178.125 176.600 0.019 0.000 1.024 59 E CA 0.884 57.300 56.400 0.027 0.000 0.861 59 E CB 0.215 29.933 29.700 0.029 0.000 0.788 59 E HN 0.574 nan 8.360 nan 0.000 0.521 60 T N -2.204 112.360 114.554 0.016 0.000 3.085 60 T HA -0.056 4.295 4.350 0.001 0.000 0.263 60 T C 1.983 176.689 174.700 0.010 0.000 1.127 60 T CA 0.889 62.996 62.100 0.011 0.000 1.103 60 T CB -0.287 68.586 68.868 0.008 0.000 0.921 60 T HN 0.400 nan 8.240 nan 0.000 0.510 61 C N -1.462 117.845 119.300 0.011 0.000 3.721 61 C HA 0.392 4.853 4.460 0.001 0.000 0.562 61 C C 0.014 175.008 174.990 0.006 0.000 1.399 61 C CA -0.693 58.329 59.018 0.007 0.000 2.478 61 C CB -0.399 27.343 27.740 0.004 0.000 3.668 61 C HN 0.198 nan 8.230 nan 0.000 0.565 62 D N 2.740 123.146 120.400 0.009 0.000 2.371 62 D HA 0.117 4.758 4.640 0.001 0.000 0.256 62 D C 0.944 177.250 176.300 0.010 0.000 1.193 62 D CA 0.474 54.477 54.000 0.007 0.000 0.881 62 D CB 0.784 41.591 40.800 0.012 0.000 1.143 62 D HN 0.575 nan 8.370 nan 0.000 0.473 63 E N 1.502 121.705 120.200 0.005 0.000 2.190 63 E HA -0.067 4.283 4.350 0.001 0.000 0.191 63 E C -0.008 176.600 176.600 0.012 0.000 0.978 63 E CA 0.416 56.821 56.400 0.009 0.000 0.839 63 E CB 0.474 30.177 29.700 0.005 0.000 0.787 63 E HN 0.466 nan 8.360 nan 0.000 0.473 64 S N -1.735 113.970 115.700 0.008 0.000 2.671 64 S HA 0.306 4.776 4.470 0.001 0.000 0.277 64 S C 0.810 175.415 174.600 0.009 0.000 1.165 64 S CA -0.796 57.413 58.200 0.015 0.000 0.822 64 S CB 0.613 63.822 63.200 0.016 0.000 1.150 64 S HN 0.096 nan 8.310 nan 0.000 0.479 65 L N 0.792 122.035 121.223 0.032 0.000 2.141 65 L HA -0.008 4.333 4.340 0.001 0.000 0.209 65 L C 2.817 179.645 176.870 -0.070 0.000 1.094 65 L CA 1.706 56.569 54.840 0.038 0.000 0.763 65 L CB -0.507 41.640 42.059 0.147 0.000 0.908 65 L HN 0.942 nan 8.230 nan 0.000 0.437 66 E N 0.257 120.413 120.200 -0.073 0.000 2.070 66 E HA -0.341 4.010 4.350 0.001 0.000 0.197 66 E C 2.191 178.683 176.600 -0.180 0.000 1.004 66 E CA 1.802 58.090 56.400 -0.187 0.000 0.805 66 E CB -0.027 29.631 29.700 -0.070 0.000 0.744 66 E HN 0.451 nan 8.360 nan 0.000 0.451 67 Q N -0.361 119.382 119.800 -0.095 0.000 2.050 67 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 67 Q C 2.044 177.991 176.000 -0.087 0.000 0.980 67 Q CA 2.342 58.099 55.803 -0.077 0.000 0.840 67 Q CB -0.096 28.619 28.738 -0.038 0.000 0.898 67 Q HN 0.265 nan 8.270 nan 0.000 0.424 68 T N 0.262 114.770 114.554 -0.076 0.000 2.699 68 T HA -0.165 4.186 4.350 0.001 0.000 0.268 68 T C 1.713 176.347 174.700 -0.111 0.000 1.036 68 T CA 1.421 63.482 62.100 -0.064 0.000 1.147 68 T CB -0.407 68.443 68.868 -0.030 0.000 0.862 68 T HN 0.257 nan 8.240 nan 0.000 0.446 69 V N 0.772 120.566 119.914 -0.201 0.000 2.488 69 V HA 0.049 4.170 4.120 0.001 0.000 0.246 69 V C 2.142 178.109 176.094 -0.213 0.000 1.046 69 V CA 1.229 63.376 62.300 -0.254 0.000 1.053 69 V CB -0.417 31.100 31.823 -0.510 0.000 0.679 69 V HN 0.478 nan 8.190 nan 0.000 0.458 70 L N -0.174 120.928 121.223 -0.202 0.000 2.156 70 L HA -0.066 4.275 4.340 0.001 0.000 0.208 70 L C 2.726 179.536 176.870 -0.099 0.000 1.095 70 L CA 1.783 56.537 54.840 -0.144 0.000 0.770 70 L CB -0.621 41.363 42.059 -0.124 0.000 0.914 70 L HN 0.290 nan 8.230 nan 0.000 0.439 71 R N 0.435 120.884 120.500 -0.085 0.000 2.070 71 R HA -0.158 4.183 4.340 0.001 0.000 0.233 71 R C 2.380 178.647 176.300 -0.055 0.000 1.137 71 R CA 1.239 57.305 56.100 -0.057 0.000 0.945 71 R CB 0.075 30.352 30.300 -0.039 0.000 0.845 71 R HN 0.086 nan 8.270 nan 0.000 0.430 72 K N 0.962 121.325 120.400 -0.062 0.000 2.044 72 K HA -0.175 4.146 4.320 0.001 0.000 0.210 72 K C 2.172 178.728 176.600 -0.073 0.000 1.049 72 K CA 1.341 57.592 56.287 -0.059 0.000 0.927 72 K CB -0.800 31.659 32.500 -0.068 0.000 0.713 72 K HN 0.283 nan 8.250 nan 0.000 0.443 73 L N 0.516 121.681 121.223 -0.097 0.000 1.990 73 L HA -0.249 4.092 4.340 0.001 0.000 0.213 73 L C 2.545 179.363 176.870 -0.086 0.000 1.072 73 L CA 1.672 56.448 54.840 -0.107 0.000 0.755 73 L CB -0.675 41.309 42.059 -0.125 0.000 0.889 73 L HN 0.177 nan 8.230 nan 0.000 0.432 74 A N -0.401 122.376 122.820 -0.071 0.000 1.902 74 A HA -0.229 4.092 4.320 0.001 0.000 0.217 74 A C 2.132 179.690 177.584 -0.043 0.000 1.181 74 A CA 1.835 53.840 52.037 -0.053 0.000 0.623 74 A CB -0.446 18.528 19.000 -0.044 0.000 0.818 74 A HN 0.496 nan 8.150 nan 0.000 0.443 75 E N -0.381 119.795 120.200 -0.040 0.000 2.047 75 E HA -0.132 4.219 4.350 0.001 0.000 0.191 75 E C 1.908 178.489 176.600 -0.030 0.000 0.987 75 E CA 1.300 57.684 56.400 -0.027 0.000 0.799 75 E CB -0.102 29.587 29.700 -0.018 0.000 0.752 75 E HN 0.558 nan 8.360 nan 0.000 0.449 76 K N -0.317 120.058 120.400 -0.041 0.000 2.361 76 K HA 0.004 4.325 4.320 0.001 0.000 0.196 76 K C 1.665 178.234 176.600 -0.051 0.000 1.039 76 K CA 1.410 57.672 56.287 -0.041 0.000 1.001 76 K CB 0.492 32.967 32.500 -0.042 0.000 0.795 76 K HN 0.159 nan 8.250 nan 0.000 0.495 77 T N -4.602 109.911 114.554 -0.067 0.000 3.131 77 T HA 0.320 4.671 4.350 0.001 0.000 0.283 77 T C 1.005 175.662 174.700 -0.071 0.000 0.906 77 T CA 0.393 62.439 62.100 -0.089 0.000 0.882 77 T CB 0.634 69.405 68.868 -0.161 0.000 1.208 77 T HN 0.045 nan 8.240 nan 0.000 0.561 78 A N 0.452 123.240 122.820 -0.052 0.000 3.408 78 A HA -0.134 4.186 4.320 0.001 0.000 0.269 78 A C 0.461 178.020 177.584 -0.040 0.000 1.124 78 A CA 1.208 53.223 52.037 -0.038 0.000 0.999 78 A CB -2.569 16.418 19.000 -0.022 0.000 1.067 78 A HN 0.904 nan 8.150 nan 0.000 0.815 79 V N 0.568 120.445 119.914 -0.061 0.000 2.498 79 V HA 0.428 4.549 4.120 0.001 0.000 0.279 79 V C 0.408 176.474 176.094 -0.047 0.000 1.048 79 V CA 0.099 62.373 62.300 -0.043 0.000 0.967 79 V CB 1.629 33.419 31.823 -0.055 0.000 0.988 79 V HN 0.478 nan 8.190 nan 0.000 0.473 80 V N 7.875 127.771 119.914 -0.029 0.000 2.326 80 V HA 0.351 4.472 4.120 0.001 0.000 0.281 80 V C -1.928 174.146 176.094 -0.032 0.000 1.015 80 V CA -1.505 60.773 62.300 -0.037 0.000 0.823 80 V CB 1.373 33.181 31.823 -0.026 0.000 1.009 80 V HN 0.771 nan 8.190 nan 0.000 0.436 81 P HA 0.273 nan 4.420 nan 0.000 0.274 81 P C -1.963 175.297 177.300 -0.066 0.000 1.237 81 P CA -1.438 61.612 63.100 -0.083 0.000 0.793 81 P CB 0.616 32.210 31.700 -0.176 0.000 0.977 82 P HA -0.065 nan 4.420 nan 0.000 0.221 82 P C -0.049 177.342 177.300 0.153 0.000 1.150 82 P CA 1.585 64.728 63.100 0.072 0.000 0.800 82 P CB -0.122 31.671 31.700 0.156 0.000 0.787 83 Y N -2.389 117.929 120.300 0.029 0.000 2.725 83 Y HA 0.734 5.285 4.550 0.001 0.000 0.333 83 Y C -1.621 174.297 175.900 0.030 0.000 1.242 83 Y CA -1.951 56.165 58.100 0.028 0.000 1.059 83 Y CB 0.531 39.014 38.460 0.038 0.000 1.306 83 Y HN -0.251 nan 8.280 nan 0.000 0.454 84 I N 1.610 122.242 120.570 0.103 0.000 2.692 84 I HA 0.482 4.653 4.170 0.001 0.000 0.293 84 I C -1.654 174.635 176.117 0.287 0.000 1.200 84 I CA -0.484 60.838 61.300 0.036 0.000 1.036 84 I CB 2.254 40.204 38.000 -0.082 0.000 1.258 84 I HN 0.880 nan 8.210 nan 0.000 0.421 85 E N 5.955 126.361 120.200 0.343 0.000 2.340 85 E HA 0.434 4.785 4.350 0.001 0.000 0.273 85 E C -1.499 175.254 176.600 0.256 0.000 0.891 85 E CA -0.942 55.656 56.400 0.331 0.000 0.757 85 E CB 1.635 31.512 29.700 0.296 0.000 1.231 85 E HN 0.582 nan 8.360 nan 0.000 0.439 86 Q N 1.980 121.823 119.800 0.071 0.000 2.332 86 Q HA 0.143 4.484 4.340 0.001 0.000 0.263 86 Q C -0.146 175.747 176.000 -0.178 0.000 0.979 86 Q CA -0.181 55.422 55.803 -0.334 0.000 0.885 86 Q CB 1.139 29.692 28.738 -0.308 0.000 1.218 86 Q HN 0.729 nan 8.270 nan 0.000 0.405 87 L N 4.378 125.459 121.223 -0.237 0.000 2.356 87 L HA 0.312 4.653 4.340 0.001 0.000 0.193 87 L C -0.210 176.592 176.870 -0.114 0.000 1.087 87 L CA 0.901 55.675 54.840 -0.111 0.000 0.817 87 L CB 0.773 42.786 42.059 -0.076 0.000 1.035 87 L HN 0.924 nan 8.230 nan 0.000 0.482 88 C N -3.226 115.980 119.300 -0.156 0.000 3.292 88 C HA 0.662 5.123 4.460 0.001 0.000 0.338 88 C C -0.488 174.424 174.990 -0.130 0.000 1.323 88 C CA -0.635 58.314 59.018 -0.114 0.000 1.232 88 C CB 0.829 28.527 27.740 -0.069 0.000 1.517 88 C HN 0.290 nan 8.230 nan 0.000 0.470 89 T N 1.833 116.335 114.554 -0.087 0.000 2.779 89 T HA 0.646 4.997 4.350 0.001 0.000 0.280 89 T C -0.481 174.198 174.700 -0.035 0.000 0.987 89 T CA -0.321 61.740 62.100 -0.065 0.000 0.966 89 T CB 1.373 70.213 68.868 -0.046 0.000 0.933 89 T HN 0.811 nan 8.240 nan 0.000 0.442 90 V N 2.768 122.660 119.914 -0.037 0.000 2.409 90 V HA 0.838 4.959 4.120 0.001 0.000 0.291 90 V C 0.440 176.522 176.094 -0.020 0.000 1.020 90 V CA -0.613 61.669 62.300 -0.031 0.000 0.848 90 V CB 1.661 33.457 31.823 -0.045 0.000 0.990 90 V HN 1.053 nan 8.190 nan 0.000 0.430 91 G N 4.095 112.890 108.800 -0.008 0.000 2.739 91 G HA2 0.725 4.686 3.960 0.001 0.000 0.291 91 G HA3 0.725 4.686 3.960 0.001 0.000 0.291 91 G C -1.200 173.552 174.900 -0.246 0.000 1.478 91 G CA -0.575 44.526 45.100 0.003 0.000 1.062 91 G HN 0.883 nan 8.290 nan 0.000 0.532 92 N N -0.219 118.073 118.700 -0.679 0.000 3.179 92 N HA 0.238 4.979 4.740 0.001 0.000 0.250 92 N C 0.059 174.768 175.510 -1.335 0.000 1.507 92 N CA -0.862 51.554 53.050 -1.055 0.000 0.883 92 N CB 0.567 38.787 38.487 -0.444 0.000 1.435 92 N HN 0.259 nan 8.380 nan 0.000 0.532 93 N N -1.507 116.533 118.700 -1.099 0.000 2.370 93 N HA 0.081 4.821 4.740 0.001 0.000 0.198 93 N C 0.044 175.373 175.510 -0.302 0.000 1.156 93 N CA 0.633 53.224 53.050 -0.765 0.000 0.839 93 N CB -0.148 38.080 38.487 -0.431 0.000 0.989 93 N HN 0.613 nan 8.380 nan 0.000 0.468 94 S N -0.220 115.336 115.700 -0.241 0.000 2.691 94 S HA 0.066 4.537 4.470 0.001 0.000 0.258 94 S C 1.651 176.241 174.600 -0.015 0.000 1.078 94 S CA -0.378 57.767 58.200 -0.092 0.000 1.000 94 S CB -0.198 62.958 63.200 -0.073 0.000 0.942 94 S HN 0.320 nan 8.310 nan 0.000 0.521 95 R N 1.243 121.722 120.500 -0.035 0.000 2.159 95 R HA 0.065 4.406 4.340 0.001 0.000 0.237 95 R C -0.131 176.308 176.300 0.230 0.000 1.131 95 R CA 1.630 57.769 56.100 0.065 0.000 0.982 95 R CB -0.513 29.792 30.300 0.007 0.000 0.868 95 R HN 0.354 nan 8.270 nan 0.000 0.453 96 D N -0.444 120.065 120.400 0.182 0.000 2.542 96 D HA 0.280 4.921 4.640 0.001 0.000 0.252 96 D C 0.384 176.816 176.300 0.219 0.000 1.222 96 D CA -0.138 54.052 54.000 0.316 0.000 0.895 96 D CB 1.911 42.834 40.800 0.204 0.000 1.207 96 D HN 0.112 nan 8.370 nan 0.000 0.558 97 A N 4.339 127.288 122.820 0.215 0.000 2.009 97 A HA -0.249 4.072 4.320 0.001 0.000 0.222 97 A C 1.903 179.545 177.584 0.097 0.000 1.175 97 A CA 1.437 53.530 52.037 0.094 0.000 0.651 97 A CB -0.231 18.766 19.000 -0.005 0.000 0.815 97 A HN 0.654 nan 8.150 nan 0.000 0.459 98 R N -1.217 119.372 120.500 0.149 0.000 2.237 98 R HA 0.248 4.589 4.340 0.001 0.000 0.219 98 R C 1.057 177.435 176.300 0.131 0.000 1.080 98 R CA 0.506 56.686 56.100 0.134 0.000 0.995 98 R CB -0.188 30.217 30.300 0.175 0.000 0.875 98 R HN 0.685 nan 8.270 nan 0.000 0.462 99 G N -1.072 107.812 108.800 0.139 0.000 2.357 99 G HA2 -0.117 3.844 3.960 0.001 0.000 0.289 99 G HA3 -0.117 3.844 3.960 0.001 0.000 0.289 99 G C -1.758 173.255 174.900 0.189 0.000 1.302 99 G CA -1.013 44.182 45.100 0.158 0.000 0.936 99 G HN 0.189 nan 8.290 nan 0.000 0.513 100 W N 1.175 122.515 121.300 0.066 0.000 2.343 100 W HA 0.452 5.113 4.660 0.001 0.000 0.337 100 W C 0.825 177.382 176.519 0.062 0.000 1.320 100 W CA 1.810 59.190 57.345 0.059 0.000 1.290 100 W CB 0.801 30.291 29.460 0.050 0.000 1.206 100 W HN 0.715 nan 8.180 nan 0.000 0.565 101 S N 4.028 119.878 115.700 0.250 0.000 2.540 101 S HA 0.725 5.196 4.470 0.001 0.000 0.275 101 S C -1.651 173.038 174.600 0.149 0.000 1.123 101 S CA -0.821 57.485 58.200 0.177 0.000 0.907 101 S CB 1.169 64.395 63.200 0.044 0.000 1.081 101 S HN 0.185 nan 8.310 nan 0.000 0.476 102 V N 3.286 123.293 119.914 0.154 0.000 2.577 102 V HA 0.651 4.772 4.120 0.001 0.000 0.303 102 V C -0.051 176.052 176.094 0.015 0.000 1.042 102 V CA -0.528 61.838 62.300 0.111 0.000 0.872 102 V CB 1.794 33.718 31.823 0.169 0.000 0.998 102 V HN 0.907 nan 8.190 nan 0.000 0.423 103 T N 4.051 118.586 114.554 -0.032 0.000 2.841 103 T HA 0.639 4.990 4.350 0.001 0.000 0.283 103 T C -0.974 173.686 174.700 -0.068 0.000 1.000 103 T CA -0.305 61.749 62.100 -0.077 0.000 0.977 103 T CB 1.502 70.287 68.868 -0.139 0.000 0.979 103 T HN 0.360 nan 8.240 nan 0.000 0.446 104 V N 4.507 124.385 119.914 -0.059 0.000 2.328 104 V HA 0.371 4.492 4.120 0.001 0.000 0.278 104 V C 0.533 176.550 176.094 -0.129 0.000 1.021 104 V CA -0.966 61.278 62.300 -0.093 0.000 0.838 104 V CB 0.725 32.529 31.823 -0.032 0.000 0.999 104 V HN 1.018 nan 8.190 nan 0.000 0.447 105 C N 6.420 125.593 119.300 -0.212 0.000 2.388 105 C HA 0.697 5.158 4.460 0.001 0.000 0.362 105 C C -0.244 174.544 174.990 -0.336 0.000 1.266 105 C CA -0.451 58.458 59.018 -0.182 0.000 2.028 105 C CB -0.211 27.436 27.740 -0.155 0.000 2.440 105 C HN 0.776 nan 8.230 nan 0.000 0.547 106 Y N 1.980 122.221 120.300 -0.098 0.000 2.602 106 Y HA 0.693 5.243 4.550 0.001 0.000 0.330 106 Y C 0.741 176.582 175.900 -0.099 0.000 1.114 106 Y CA -0.319 57.736 58.100 -0.075 0.000 1.182 106 Y CB 2.024 40.439 38.460 -0.075 0.000 1.305 106 Y HN 0.646 nan 8.280 nan 0.000 0.502 107 T N 0.211 114.826 114.554 0.101 0.000 2.802 107 T HA 0.826 5.177 4.350 0.001 0.000 0.311 107 T C -2.033 172.676 174.700 0.015 0.000 1.405 107 T CA -0.355 61.751 62.100 0.010 0.000 1.016 107 T CB 1.200 70.083 68.868 0.026 0.000 1.352 107 T HN 0.967 nan 8.240 nan 0.000 0.498 108 A N 1.899 124.696 122.820 -0.039 0.000 2.582 108 A HA 0.669 4.989 4.320 0.001 0.000 0.297 108 A C -2.071 175.544 177.584 0.053 0.000 1.059 108 A CA -0.661 51.283 52.037 -0.154 0.000 0.705 108 A CB 1.307 19.923 19.000 -0.640 0.000 1.279 108 A HN 0.910 nan 8.150 nan 0.000 0.404 109 L N 3.349 124.698 121.223 0.209 0.000 2.275 109 L HA 0.896 5.237 4.340 0.001 0.000 0.288 109 L C -0.023 176.949 176.870 0.170 0.000 1.046 109 L CA 0.034 55.014 54.840 0.234 0.000 0.805 109 L CB 0.695 42.911 42.059 0.262 0.000 1.193 109 L HN 0.884 nan 8.230 nan 0.000 0.426 110 M N 1.877 121.547 119.600 0.116 0.000 2.716 110 M HA 0.642 5.123 4.480 0.001 0.000 0.278 110 M C -0.730 175.588 176.300 0.030 0.000 1.281 110 M CA -0.736 54.610 55.300 0.076 0.000 0.814 110 M CB 1.707 34.328 32.600 0.035 0.000 1.719 110 M HN 0.317 nan 8.290 nan 0.000 0.457 111 S N 0.319 116.029 115.700 0.016 0.000 2.610 111 S HA 0.352 4.823 4.470 0.001 0.000 0.273 111 S C -0.914 173.606 174.600 -0.134 0.000 1.274 111 S CA -0.555 57.637 58.200 -0.013 0.000 1.023 111 S CB 0.488 63.707 63.200 0.032 0.000 0.962 111 S HN 0.568 nan 8.310 nan 0.000 0.523 112 Y N 2.136 122.234 120.300 -0.338 0.000 2.805 112 Y HA 0.064 4.615 4.550 0.001 0.000 0.337 112 Y C 0.359 176.068 175.900 -0.318 0.000 1.252 112 Y CA 0.894 58.636 58.100 -0.597 0.000 1.515 112 Y CB 0.307 38.303 38.460 -0.774 0.000 1.305 112 Y HN 0.596 nan 8.280 nan 0.000 0.600 113 Q N 4.698 123.870 119.800 -1.047 0.000 2.313 113 Q HA 0.557 4.898 4.340 0.001 0.000 0.260 113 Q C -1.515 174.149 176.000 -0.560 0.000 0.972 113 Q CA -0.742 54.764 55.803 -0.494 0.000 0.886 113 Q CB 1.384 30.041 28.738 -0.135 0.000 1.373 113 Q HN 0.968 nan 8.270 nan 0.000 0.416 114 A N 1.919 124.544 122.820 -0.325 0.000 2.531 114 A HA 0.377 4.697 4.320 0.001 0.000 0.236 114 A C 0.153 177.733 177.584 -0.007 0.000 1.062 114 A CA 0.177 52.158 52.037 -0.093 0.000 0.760 114 A CB -0.389 18.640 19.000 0.049 0.000 0.995 114 A HN 0.835 nan 8.150 nan 0.000 0.501 115 C N 1.154 120.479 119.300 0.042 0.000 2.493 115 C HA 0.904 5.365 4.460 0.001 0.000 0.326 115 C C -0.513 174.484 174.990 0.012 0.000 1.200 115 C CA -0.784 58.232 59.018 -0.004 0.000 1.739 115 C CB 1.034 28.716 27.740 -0.097 0.000 2.300 115 C HN 0.972 nan 8.230 nan 0.000 0.500 116 Q N 1.681 121.480 119.800 -0.003 0.000 2.340 116 Q HA 0.644 4.984 4.340 0.001 0.000 0.276 116 Q C -0.493 175.503 176.000 -0.006 0.000 1.048 116 Q CA -0.559 55.248 55.803 0.008 0.000 0.832 116 Q CB 1.457 30.203 28.738 0.014 0.000 1.373 116 Q HN 0.968 nan 8.270 nan 0.000 0.409 117 I N 0.299 120.869 120.570 0.000 0.000 2.813 117 I HA 0.190 4.361 4.170 0.001 0.000 0.287 117 I C -0.040 176.072 176.117 -0.008 0.000 1.196 117 I CA 0.248 61.542 61.300 -0.009 0.000 1.421 117 I CB 0.653 38.648 38.000 -0.008 0.000 1.365 117 I HN 0.607 nan 8.210 nan 0.000 0.591 118 Q N 6.182 125.975 119.800 -0.012 0.000 2.057 118 Q HA 0.504 4.844 4.340 0.001 0.000 0.216 118 Q C -0.533 175.462 176.000 -0.007 0.000 0.788 118 Q CA 0.005 55.802 55.803 -0.009 0.000 1.053 118 Q CB 1.802 30.534 28.738 -0.011 0.000 1.210 118 Q HN 0.847 nan 8.270 nan 0.000 0.455 119 I N -1.155 119.411 120.570 -0.008 0.000 2.908 119 I HA 0.399 4.570 4.170 0.001 0.000 0.300 119 I C -0.437 175.677 176.117 -0.005 0.000 1.385 119 I CA -0.281 61.017 61.300 -0.004 0.000 1.004 119 I CB 1.863 39.862 38.000 -0.001 0.000 1.309 119 I HN -0.053 nan 8.210 nan 0.000 0.449 120 A N 2.883 125.702 122.820 -0.001 0.000 2.235 120 A HA 0.001 4.321 4.320 0.001 0.000 0.208 120 A C 1.717 179.298 177.584 -0.006 0.000 1.172 120 A CA 1.181 53.215 52.037 -0.005 0.000 0.786 120 A CB -0.732 18.268 19.000 -0.001 0.000 0.804 120 A HN 0.835 nan 8.150 nan 0.000 0.479 121 S N -0.477 115.225 115.700 0.003 0.000 2.481 121 S HA 0.140 4.611 4.470 0.001 0.000 0.231 121 S C 0.693 175.284 174.600 -0.014 0.000 0.996 121 S CA 0.572 58.778 58.200 0.010 0.000 0.942 121 S CB -1.063 62.159 63.200 0.037 0.000 0.768 121 S HN 0.882 nan 8.310 nan 0.000 0.520 122 V N -0.875 119.021 119.914 -0.030 0.000 2.960 122 V HA 0.844 4.964 4.120 0.001 0.000 0.315 122 V C 0.543 176.594 176.094 -0.071 0.000 1.087 122 V CA -0.292 61.970 62.300 -0.063 0.000 0.982 122 V CB 1.825 33.614 31.823 -0.057 0.000 1.039 122 V HN 0.217 nan 8.190 nan 0.000 0.437 123 S N -0.992 114.640 115.700 -0.113 0.000 2.578 123 S HA 0.385 4.856 4.470 0.001 0.000 0.228 123 S C -0.005 174.548 174.600 -0.078 0.000 1.022 123 S CA 0.361 58.505 58.200 -0.094 0.000 0.967 123 S CB 0.078 63.208 63.200 -0.116 0.000 0.914 123 S HN 0.983 nan 8.310 nan 0.000 0.515 124 D N -0.611 119.730 120.400 -0.099 0.000 2.728 124 D HA 0.523 5.163 4.640 0.001 0.000 0.249 124 D C -2.007 174.335 176.300 0.071 0.000 1.225 124 D CA -0.300 53.702 54.000 0.002 0.000 0.748 124 D CB 2.034 42.865 40.800 0.052 0.000 1.326 124 D HN 0.122 nan 8.370 nan 0.000 0.426 125 V N 1.489 121.533 119.914 0.217 0.000 2.971 125 V HA 0.846 4.967 4.120 0.001 0.000 0.309 125 V C -1.768 174.490 176.094 0.274 0.000 1.130 125 V CA -0.351 62.109 62.300 0.265 0.000 0.964 125 V CB 1.959 33.817 31.823 0.059 0.000 1.029 125 V HN 0.681 nan 8.190 nan 0.000 0.427 126 K N 4.427 124.972 120.400 0.242 0.000 2.572 126 K HA 0.332 4.653 4.320 0.001 0.000 0.263 126 K C -2.132 174.446 176.600 -0.038 0.000 0.932 126 K CA -0.613 55.680 56.287 0.011 0.000 0.838 126 K CB 1.520 33.855 32.500 -0.275 0.000 1.366 126 K HN 0.703 nan 8.250 nan 0.000 0.425 127 W N 3.836 125.115 121.300 -0.034 0.000 2.497 127 W HA 0.230 4.890 4.660 0.001 0.000 0.354 127 W C -0.581 175.909 176.519 -0.049 0.000 1.111 127 W CA -0.276 57.091 57.345 0.036 0.000 1.510 127 W CB 0.159 29.680 29.460 0.102 0.000 1.466 127 W HN 0.318 nan 8.180 nan 0.000 0.409 128 W N 5.516 126.887 121.300 0.117 0.000 2.287 128 W HA 0.285 4.945 4.660 0.001 0.000 0.313 128 W C -1.762 174.814 176.519 0.095 0.000 1.267 128 W CA -2.307 55.049 57.345 0.018 0.000 1.201 128 W CB -0.071 29.309 29.460 -0.134 0.000 1.196 128 W HN 0.066 nan 8.180 nan 0.000 0.536 129 P HA -0.135 nan 4.420 nan 0.000 0.264 129 P C 0.831 178.260 177.300 0.214 0.000 1.193 129 P CA -0.009 63.214 63.100 0.205 0.000 0.763 129 P CB 0.593 32.375 31.700 0.137 0.000 0.810 130 L N 5.657 126.990 121.223 0.184 0.000 1.989 130 L HA -0.223 4.118 4.340 0.001 0.000 0.211 130 L C 2.192 179.129 176.870 0.112 0.000 1.071 130 L CA 2.463 57.401 54.840 0.163 0.000 0.749 130 L CB -1.722 40.420 42.059 0.138 0.000 0.890 130 L HN 0.438 nan 8.230 nan 0.000 0.431 131 A N -0.571 122.303 122.820 0.091 0.000 1.940 131 A HA -0.317 4.004 4.320 0.001 0.000 0.221 131 A C 1.975 179.598 177.584 0.065 0.000 1.190 131 A CA 2.270 54.347 52.037 0.067 0.000 0.647 131 A CB -1.101 17.934 19.000 0.058 0.000 0.821 131 A HN 0.599 nan 8.150 nan 0.000 0.457 132 D N -0.564 119.892 120.400 0.094 0.000 2.123 132 D HA -0.098 4.543 4.640 0.001 0.000 0.196 132 D C 1.931 178.250 176.300 0.030 0.000 0.992 132 D CA 1.392 55.448 54.000 0.094 0.000 0.833 132 D CB -0.542 40.375 40.800 0.195 0.000 0.954 132 D HN 0.242 nan 8.370 nan 0.000 0.455 133 V N 0.761 120.690 119.914 0.025 0.000 2.515 133 V HA -0.149 3.971 4.120 0.001 0.000 0.250 133 V C 2.339 178.405 176.094 -0.046 0.000 1.058 133 V CA 0.828 63.086 62.300 -0.070 0.000 1.064 133 V CB -0.374 31.427 31.823 -0.037 0.000 0.675 133 V HN 0.206 nan 8.190 nan 0.000 0.461 134 L N -0.467 120.756 121.223 0.001 0.000 2.549 134 L HA -0.182 4.159 4.340 0.001 0.000 0.230 134 L C 2.248 179.112 176.870 -0.010 0.000 1.162 134 L CA 1.268 56.111 54.840 0.004 0.000 0.834 134 L CB -0.377 41.695 42.059 0.022 0.000 0.947 134 L HN 0.431 nan 8.230 nan 0.000 0.452 135 Q N -1.645 118.142 119.800 -0.021 0.000 2.353 135 Q HA 0.191 4.532 4.340 0.001 0.000 0.240 135 Q C 0.551 176.526 176.000 -0.042 0.000 0.868 135 Q CA -0.192 55.599 55.803 -0.021 0.000 0.944 135 Q CB 0.497 29.231 28.738 -0.006 0.000 1.104 135 Q HN 0.372 nan 8.270 nan 0.000 0.531 136 M N 2.666 122.216 119.600 -0.083 0.000 2.245 136 M HA 0.099 4.580 4.480 0.001 0.000 0.330 136 M C -2.119 174.135 176.300 -0.077 0.000 1.098 136 M CA -1.393 53.841 55.300 -0.110 0.000 1.172 136 M CB 0.324 32.784 32.600 -0.234 0.000 1.467 136 M HN -0.113 nan 8.290 nan 0.000 0.454 137 P HA 0.306 nan 4.420 nan 0.000 0.282 137 P C -1.457 175.794 177.300 -0.081 0.000 1.262 137 P CA 0.012 63.080 63.100 -0.053 0.000 0.773 137 P CB 0.456 32.143 31.700 -0.021 0.000 0.879 138 L N 2.119 123.267 121.223 -0.124 0.000 2.330 138 L HA 0.636 4.977 4.340 0.001 0.000 0.271 138 L C 0.755 177.395 176.870 -0.384 0.000 1.013 138 L CA -1.373 53.367 54.840 -0.168 0.000 0.816 138 L CB 1.781 43.781 42.059 -0.100 0.000 1.287 138 L HN 0.365 nan 8.230 nan 0.000 0.435 139 A N 2.167 124.671 122.820 -0.525 0.000 2.531 139 A HA 0.398 4.719 4.320 0.001 0.000 0.236 139 A C -0.002 176.829 177.584 -1.255 0.000 1.062 139 A CA 0.150 51.464 52.037 -1.204 0.000 0.760 139 A CB -0.460 18.052 19.000 -0.814 0.000 0.995 139 A HN 0.589 nan 8.150 nan 0.000 0.501 140 F N -0.461 118.485 119.950 -1.674 0.000 2.182 140 F HA -0.308 4.220 4.527 0.002 0.000 0.318 140 F C 1.284 176.831 175.800 -0.422 0.000 0.130 140 F CA 1.905 59.415 58.000 -0.816 0.000 0.911 140 F CB -0.814 37.807 39.000 -0.632 0.000 4.132 140 F HN 0.763 nan 8.300 nan 0.000 0.139 141 D N -0.640 119.807 120.400 0.079 0.000 2.434 141 D HA 0.091 4.732 4.640 0.001 0.000 0.232 141 D C 1.070 177.451 176.300 0.136 0.000 1.166 141 D CA 0.554 54.593 54.000 0.064 0.000 0.830 141 D CB -1.176 39.660 40.800 0.059 0.000 0.960 141 D HN 0.753 nan 8.370 nan 0.000 0.497 142 H N -0.366 118.684 119.070 -0.034 0.000 2.421 142 H HA -0.077 4.480 4.556 0.002 0.000 0.298 142 H C 1.783 177.082 175.328 -0.049 0.000 1.087 142 H CA 0.521 56.542 56.048 -0.045 0.000 1.330 142 H CB 0.377 30.115 29.762 -0.039 0.000 1.388 142 H HN 0.129 nan 8.280 nan 0.000 0.526 143 L N 1.368 122.632 121.223 0.069 0.000 2.017 143 L HA -0.211 4.130 4.340 0.001 0.000 0.208 143 L C 2.032 178.919 176.870 0.028 0.000 1.073 143 L CA 1.583 56.439 54.840 0.027 0.000 0.745 143 L CB -0.354 41.703 42.059 -0.002 0.000 0.894 143 L HN 0.111 nan 8.230 nan 0.000 0.432 144 Q N -0.517 119.298 119.800 0.024 0.000 2.135 144 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 144 Q C 2.181 178.190 176.000 0.015 0.000 0.981 144 Q CA 1.986 57.800 55.803 0.019 0.000 0.856 144 Q CB -0.484 28.262 28.738 0.012 0.000 0.902 144 Q HN 0.523 nan 8.270 nan 0.000 0.425 145 L N -0.456 120.770 121.223 0.005 0.000 2.046 145 L HA -0.163 4.178 4.340 0.001 0.000 0.208 145 L C 2.152 179.014 176.870 -0.015 0.000 1.077 145 L CA 0.978 55.802 54.840 -0.027 0.000 0.747 145 L CB -0.443 41.564 42.059 -0.086 0.000 0.896 145 L HN 0.232 nan 8.230 nan 0.000 0.432 146 I N -0.172 120.397 120.570 -0.001 0.000 2.226 146 I HA -0.274 3.897 4.170 0.001 0.000 0.245 146 I C 2.493 178.691 176.117 0.135 0.000 1.100 146 I CA 1.318 62.644 61.300 0.044 0.000 1.374 146 I CB -0.195 37.833 38.000 0.045 0.000 1.057 146 I HN 0.236 nan 8.210 nan 0.000 0.413 147 E N 0.119 120.372 120.200 0.087 0.000 2.085 147 E HA -0.305 4.046 4.350 0.001 0.000 0.194 147 E C 2.194 178.841 176.600 0.078 0.000 0.994 147 E CA 1.200 57.649 56.400 0.081 0.000 0.801 147 E CB -0.050 29.678 29.700 0.047 0.000 0.743 147 E HN 0.448 nan 8.360 nan 0.000 0.453 148 Q N -0.325 119.511 119.800 0.059 0.000 2.119 148 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 148 Q C 2.038 178.089 176.000 0.084 0.000 0.972 148 Q CA 1.174 57.007 55.803 0.050 0.000 0.847 148 Q CB -0.031 28.719 28.738 0.020 0.000 0.903 148 Q HN 0.262 nan 8.270 nan 0.000 0.433 149 A N 0.624 123.518 122.820 0.123 0.000 1.969 149 A HA -0.174 4.147 4.320 0.001 0.000 0.218 149 A C 1.977 179.784 177.584 0.372 0.000 1.169 149 A CA 1.393 53.564 52.037 0.222 0.000 0.635 149 A CB -0.413 18.675 19.000 0.146 0.000 0.810 149 A HN 0.210 nan 8.150 nan 0.000 0.445 150 R N 0.661 121.344 120.500 0.304 0.000 2.081 150 R HA -0.110 4.230 4.340 0.001 0.000 0.235 150 R C 1.711 178.032 176.300 0.034 0.000 1.131 150 R CA 2.135 58.284 56.100 0.083 0.000 0.960 150 R CB -0.743 29.590 30.300 0.055 0.000 0.856 150 R HN 0.671 nan 8.270 nan 0.000 0.436 151 E N -0.547 119.690 120.200 0.061 0.000 2.110 151 E HA -0.211 4.140 4.350 0.001 0.000 0.193 151 E C 1.917 178.545 176.600 0.047 0.000 0.988 151 E CA 1.379 57.804 56.400 0.041 0.000 0.804 151 E CB -0.162 29.561 29.700 0.038 0.000 0.745 151 E HN 0.154 nan 8.360 nan 0.000 0.458 152 R N 0.913 121.458 120.500 0.075 0.000 2.237 152 R HA -0.049 4.291 4.340 0.001 0.000 0.219 152 R C 1.778 178.128 176.300 0.082 0.000 1.080 152 R CA 0.742 56.890 56.100 0.080 0.000 0.995 152 R CB -0.187 30.174 30.300 0.100 0.000 0.875 152 R HN 0.175 nan 8.270 nan 0.000 0.462 153 L N -0.690 120.572 121.223 0.065 0.000 2.109 153 L HA -0.063 4.278 4.340 0.001 0.000 0.207 153 L C 1.635 178.523 176.870 0.031 0.000 1.086 153 L CA 1.565 56.425 54.840 0.034 0.000 0.760 153 L CB -0.271 41.741 42.059 -0.080 0.000 0.910 153 L HN 0.255 nan 8.230 nan 0.000 0.437 154 T N -0.994 113.572 114.554 0.020 0.000 2.995 154 T HA -0.093 4.258 4.350 0.001 0.000 0.269 154 T C 0.963 175.677 174.700 0.023 0.000 1.091 154 T CA 0.437 62.548 62.100 0.019 0.000 1.128 154 T CB -0.127 68.748 68.868 0.012 0.000 0.891 154 T HN 0.356 nan 8.240 nan 0.000 0.492 155 Q N 0.000 119.817 119.800 0.029 0.000 2.315 155 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 155 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 155 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 155 Q HN 0.000 nan 8.270 nan 0.000 0.481