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 2chp_1_A DATA FIRST_RESID 6 DATA SEQUENCE AKTNQTLVEN SLNTQLSNWF LLYSKLHRFH WYVKGPHFFT LHEKFEELYD DATA SEQUENCE HAAETVDTIA ERLLAIGGQP VATVKEYTEH ASITDGGNET SASEMVQALV DATA SEQUENCE NDYKQISSES KFVIGLAEEN QDNATADLFV GLIEEVEKQV WMLSSYLG 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.586 177.584 0.003 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 7 K N 0.005 120.408 120.400 0.005 0.000 2.057 7 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 7 K C 1.997 178.602 176.600 0.009 0.000 1.050 7 K CA 1.698 57.989 56.287 0.007 0.000 0.935 7 K CB -0.226 32.278 32.500 0.007 0.000 0.715 7 K HN 0.511 nan 8.250 nan 0.000 0.439 8 T N 1.467 116.026 114.554 0.009 0.000 2.708 8 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 8 T C 1.592 176.299 174.700 0.012 0.000 1.037 8 T CA 1.421 63.529 62.100 0.012 0.000 1.146 8 T CB -0.148 68.727 68.868 0.011 0.000 0.865 8 T HN 0.162 nan 8.240 nan 0.000 0.435 9 N N 1.016 119.720 118.700 0.006 0.000 2.094 9 N HA -0.127 4.612 4.740 -0.000 0.000 0.191 9 N C 1.917 177.429 175.510 0.004 0.000 1.023 9 N CA 1.403 54.453 53.050 0.000 0.000 0.857 9 N CB -0.601 37.882 38.487 -0.006 0.000 1.013 9 N HN 0.466 nan 8.380 nan 0.000 0.426 10 Q N 0.445 120.250 119.800 0.007 0.000 2.046 10 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 10 Q C 1.739 177.750 176.000 0.018 0.000 0.975 10 Q CA 1.799 57.609 55.803 0.011 0.000 0.836 10 Q CB -0.619 28.126 28.738 0.011 0.000 0.896 10 Q HN 0.273 nan 8.270 nan 0.000 0.428 11 T N 0.952 115.518 114.554 0.020 0.000 2.788 11 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 11 T C 1.680 176.400 174.700 0.034 0.000 1.044 11 T CA 1.294 63.410 62.100 0.027 0.000 1.139 11 T CB -0.231 68.652 68.868 0.025 0.000 0.867 11 T HN 0.218 nan 8.240 nan 0.000 0.454 12 L N 0.606 121.848 121.223 0.033 0.000 2.046 12 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 12 L C 2.653 179.548 176.870 0.043 0.000 1.077 12 L CA 0.900 55.767 54.840 0.046 0.000 0.747 12 L CB -0.704 41.381 42.059 0.043 0.000 0.896 12 L HN 0.145 nan 8.230 nan 0.000 0.432 13 V N -0.108 119.819 119.914 0.022 0.000 2.261 13 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 13 V C 2.389 178.499 176.094 0.027 0.000 1.047 13 V CA 1.948 64.254 62.300 0.011 0.000 1.015 13 V CB -0.523 31.303 31.823 0.004 0.000 0.642 13 V HN 0.463 nan 8.190 nan 0.000 0.446 14 E N 0.287 120.509 120.200 0.037 0.000 2.058 14 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 14 E C 2.145 178.780 176.600 0.059 0.000 0.997 14 E CA 1.493 57.921 56.400 0.047 0.000 0.801 14 E CB -0.292 29.432 29.700 0.039 0.000 0.746 14 E HN 0.567 nan 8.360 nan 0.000 0.450 15 N N 0.641 119.380 118.700 0.065 0.000 2.104 15 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 15 N C 2.032 177.599 175.510 0.096 0.000 1.024 15 N CA 1.703 54.808 53.050 0.092 0.000 0.853 15 N CB -0.545 37.994 38.487 0.086 0.000 1.008 15 N HN 0.168 nan 8.380 nan 0.000 0.424 16 S N 0.332 116.074 115.700 0.070 0.000 2.383 16 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 16 S C 1.975 176.600 174.600 0.042 0.000 1.026 16 S CA 0.612 58.843 58.200 0.052 0.000 0.981 16 S CB -0.466 62.758 63.200 0.039 0.000 0.818 16 S HN 0.068 nan 8.310 nan 0.000 0.472 17 L N 2.500 123.755 121.223 0.053 0.000 2.093 17 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 17 L C 2.356 179.322 176.870 0.159 0.000 1.085 17 L CA 1.591 56.510 54.840 0.133 0.000 0.755 17 L CB -1.283 40.870 42.059 0.157 0.000 0.904 17 L HN 0.392 nan 8.230 nan 0.000 0.435 18 N N -1.709 117.060 118.700 0.115 0.000 2.166 18 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 18 N C 1.563 177.160 175.510 0.145 0.000 1.019 18 N CA 1.552 54.658 53.050 0.092 0.000 0.856 18 N CB -0.010 38.481 38.487 0.007 0.000 0.993 18 N HN 0.289 nan 8.380 nan 0.000 0.426 19 T N 0.693 115.350 114.554 0.171 0.000 2.746 19 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 19 T C 1.729 176.531 174.700 0.171 0.000 1.039 19 T CA 0.979 63.181 62.100 0.170 0.000 1.142 19 T CB -0.111 68.827 68.868 0.118 0.000 0.866 19 T HN 0.202 nan 8.240 nan 0.000 0.444 20 Q N 0.514 120.441 119.800 0.211 0.000 2.083 20 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 20 Q C 2.408 178.650 176.000 0.404 0.000 0.969 20 Q CA 0.732 56.738 55.803 0.338 0.000 0.838 20 Q CB -0.903 28.136 28.738 0.502 0.000 0.900 20 Q HN 0.386 nan 8.270 nan 0.000 0.436 21 L N 0.924 122.329 121.223 0.304 0.000 2.013 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 21 L C 2.037 178.982 176.870 0.125 0.000 1.073 21 L CA 1.954 56.926 54.840 0.220 0.000 0.753 21 L CB -0.879 41.279 42.059 0.164 0.000 0.890 21 L HN 0.025 nan 8.230 nan 0.000 0.432 22 S N 0.078 115.858 115.700 0.133 0.000 2.368 22 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 22 S C 1.718 176.345 174.600 0.045 0.000 1.030 22 S CA 1.261 59.513 58.200 0.087 0.000 0.999 22 S CB -0.594 62.756 63.200 0.250 0.000 0.844 22 S HN 0.556 nan 8.310 nan 0.000 0.459 23 N N 0.662 119.399 118.700 0.061 0.000 2.069 23 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 23 N C 1.325 176.765 175.510 -0.117 0.000 1.031 23 N CA 1.218 54.231 53.050 -0.063 0.000 0.852 23 N CB -0.491 37.914 38.487 -0.136 0.000 1.018 23 N HN 0.545 nan 8.380 nan 0.000 0.423 24 W N 0.296 121.592 121.300 -0.006 0.000 2.388 24 W HA 0.024 4.684 4.660 -0.000 0.000 0.294 24 W C 2.135 178.612 176.519 -0.071 0.000 1.212 24 W CA 0.126 57.454 57.345 -0.029 0.000 1.271 24 W CB -0.686 28.758 29.460 -0.028 0.000 1.126 24 W HN -0.006 nan 8.180 nan 0.000 0.535 25 F N 0.326 120.225 119.950 -0.086 0.000 2.134 25 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 25 F C 2.115 177.848 175.800 -0.112 0.000 1.097 25 F CA 1.652 59.498 58.000 -0.258 0.000 1.264 25 F CB -0.427 38.038 39.000 -0.892 0.000 1.001 25 F HN -0.280 nan 8.300 nan 0.000 0.479 26 L N -0.655 120.613 121.223 0.075 0.000 2.141 26 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 26 L C 2.340 179.145 176.870 -0.108 0.000 1.094 26 L CA 0.621 55.473 54.840 0.021 0.000 0.763 26 L CB -0.721 41.346 42.059 0.012 0.000 0.908 26 L HN 0.248 nan 8.230 nan 0.000 0.437 27 L N -0.646 120.488 121.223 -0.147 0.000 2.046 27 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 27 L C 2.491 179.272 176.870 -0.149 0.000 1.077 27 L CA 1.726 56.431 54.840 -0.226 0.000 0.747 27 L CB -0.734 41.118 42.059 -0.345 0.000 0.896 27 L HN 0.171 nan 8.230 nan 0.000 0.432 28 Y N -0.799 119.388 120.300 -0.189 0.000 2.151 28 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 28 Y C 2.900 178.660 175.900 -0.234 0.000 1.166 28 Y CA 2.124 60.107 58.100 -0.195 0.000 1.163 28 Y CB -0.474 37.755 38.460 -0.384 0.000 0.974 28 Y HN 0.343 nan 8.280 nan 0.000 0.511 29 S N -0.079 115.456 115.700 -0.275 0.000 2.348 29 S HA -0.275 4.194 4.470 -0.000 0.000 0.221 29 S C 2.203 176.589 174.600 -0.357 0.000 1.033 29 S CA 1.820 59.830 58.200 -0.317 0.000 1.010 29 S CB -0.573 62.556 63.200 -0.119 0.000 0.891 29 S HN 0.581 nan 8.310 nan 0.000 0.442 30 K N 0.236 120.408 120.400 -0.380 0.000 2.113 30 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 30 K C 2.146 178.241 176.600 -0.842 0.000 1.047 30 K CA 1.544 57.456 56.287 -0.625 0.000 0.928 30 K CB -0.304 31.810 32.500 -0.643 0.000 0.716 30 K HN 0.417 nan 8.250 nan 0.000 0.446 31 L N -0.113 120.757 121.223 -0.588 0.000 2.093 31 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 31 L C 2.195 178.797 176.870 -0.447 0.000 1.085 31 L CA 1.258 55.816 54.840 -0.469 0.000 0.755 31 L CB -0.406 41.529 42.059 -0.206 0.000 0.904 31 L HN 0.291 nan 8.230 nan 0.000 0.435 32 H N -0.888 117.741 119.070 -0.734 0.000 2.321 32 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 32 H C 2.355 177.094 175.328 -0.981 0.000 1.087 32 H CA 1.712 57.083 56.048 -1.129 0.000 1.319 32 H CB -0.093 28.767 29.762 -1.503 0.000 1.379 32 H HN 0.139 nan 8.280 nan 0.000 0.501 33 R N 0.268 120.533 120.500 -0.391 0.000 2.096 33 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 33 R C 1.856 178.336 176.300 0.300 0.000 1.139 33 R CA 1.845 57.991 56.100 0.076 0.000 0.952 33 R CB -0.436 29.852 30.300 -0.020 0.000 0.854 33 R HN 0.352 nan 8.270 nan 0.000 0.436 34 F N -1.194 118.693 119.950 -0.105 0.000 2.146 34 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 34 F C 2.504 178.403 175.800 0.165 0.000 1.096 34 F CA 0.859 58.774 58.000 -0.142 0.000 1.275 34 F CB -0.388 38.142 39.000 -0.783 0.000 1.008 34 F HN 0.315 nan 8.300 nan 0.000 0.480 35 H N -0.374 118.787 119.070 0.150 0.000 2.352 35 H HA -0.222 4.334 4.556 -0.000 0.000 0.299 35 H C 1.892 177.446 175.328 0.376 0.000 1.097 35 H CA 2.233 58.392 56.048 0.185 0.000 1.311 35 H CB -0.267 29.386 29.762 -0.181 0.000 1.377 35 H HN 0.141 nan 8.280 nan 0.000 0.504 36 W N -0.812 120.662 121.300 0.290 0.000 2.476 36 W HA -0.000 4.660 4.660 -0.000 0.000 0.281 36 W C 1.108 177.596 176.519 -0.052 0.000 1.230 36 W CA 0.552 57.937 57.345 0.067 0.000 1.287 36 W CB -0.752 28.695 29.460 -0.022 0.000 1.108 36 W HN 0.320 nan 8.180 nan 0.000 0.567 37 Y N -1.089 119.467 120.300 0.427 0.000 2.445 37 Y HA 0.211 4.761 4.550 -0.000 0.000 0.247 37 Y C 1.042 177.096 175.900 0.258 0.000 1.129 37 Y CA -0.449 57.832 58.100 0.301 0.000 1.251 37 Y CB -0.275 38.345 38.460 0.266 0.000 1.176 37 Y HN -0.461 nan 8.280 nan 0.000 0.522 38 V N 3.590 123.761 119.914 0.429 0.000 2.788 38 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 38 V C -0.046 176.257 176.094 0.348 0.000 1.069 38 V CA 0.295 62.800 62.300 0.342 0.000 1.173 38 V CB 0.222 32.247 31.823 0.337 0.000 0.925 38 V HN 0.456 nan 8.190 nan 0.000 0.492 39 K N 4.815 125.363 120.400 0.246 0.000 2.533 39 K HA 0.868 5.188 4.320 -0.000 0.000 0.284 39 K C -0.212 176.465 176.600 0.128 0.000 1.025 39 K CA -0.359 56.034 56.287 0.177 0.000 0.900 39 K CB 1.771 34.326 32.500 0.092 0.000 1.519 39 K HN 1.731 nan 8.250 nan 0.000 0.432 40 G N 0.326 109.160 108.800 0.057 0.000 2.710 40 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.668 40 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.668 40 G C -2.106 172.792 174.900 -0.004 0.000 1.320 40 G CA -0.386 44.732 45.100 0.030 0.000 0.860 40 G HN 0.471 nan 8.290 nan 0.000 0.538 41 P HA -0.005 nan 4.420 nan 0.000 0.230 41 P C 0.768 177.904 177.300 -0.273 0.000 1.158 41 P CA 1.229 64.215 63.100 -0.191 0.000 0.769 41 P CB -0.078 31.471 31.700 -0.251 0.000 0.807 42 H N -2.145 116.987 119.070 0.104 0.000 2.524 42 H HA 0.114 4.670 4.556 -0.000 0.000 0.280 42 H C 1.528 176.865 175.328 0.015 0.000 1.018 42 H CA -0.348 55.756 56.048 0.093 0.000 1.165 42 H CB -0.619 29.230 29.762 0.145 0.000 1.411 42 H HN 0.112 nan 8.280 nan 0.000 0.569 43 F N 1.581 121.479 119.950 -0.086 0.000 2.045 43 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 43 F C 1.654 177.302 175.800 -0.254 0.000 1.114 43 F CA 1.663 59.514 58.000 -0.247 0.000 1.207 43 F CB -0.567 38.134 39.000 -0.498 0.000 0.964 43 F HN -0.048 nan 8.300 nan 0.000 0.486 44 F N 0.327 120.274 119.950 -0.005 0.000 2.102 44 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 44 F C 2.628 178.331 175.800 -0.161 0.000 1.105 44 F CA 1.870 59.815 58.000 -0.093 0.000 1.239 44 F CB -1.551 37.494 39.000 0.076 0.000 0.991 44 F HN -0.091 nan 8.300 nan 0.000 0.474 45 T N 0.613 115.203 114.554 0.061 0.000 2.708 45 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 45 T C 2.186 176.744 174.700 -0.237 0.000 1.037 45 T CA 1.396 63.477 62.100 -0.033 0.000 1.146 45 T CB -0.510 68.382 68.868 0.040 0.000 0.865 45 T HN 0.152 nan 8.240 nan 0.000 0.435 46 L N -0.343 120.655 121.223 -0.375 0.000 2.131 46 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 46 L C 2.514 178.846 176.870 -0.895 0.000 1.087 46 L CA 1.104 55.457 54.840 -0.812 0.000 0.767 46 L CB -0.550 41.029 42.059 -0.800 0.000 0.917 46 L HN 0.328 nan 8.230 nan 0.000 0.441 47 H N 0.755 119.404 119.070 -0.702 0.000 2.319 47 H HA -0.218 4.338 4.556 -0.000 0.000 0.297 47 H C 2.097 177.319 175.328 -0.177 0.000 1.097 47 H CA 2.265 58.008 56.048 -0.508 0.000 1.285 47 H CB 0.183 29.310 29.762 -1.059 0.000 1.368 47 H HN 0.316 nan 8.280 nan 0.000 0.495 48 E N -0.365 119.704 120.200 -0.218 0.000 2.046 48 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 48 E C 2.219 178.679 176.600 -0.234 0.000 0.982 48 E CA 1.045 57.337 56.400 -0.179 0.000 0.800 48 E CB 0.004 29.659 29.700 -0.074 0.000 0.756 48 E HN 0.233 nan 8.360 nan 0.000 0.449 49 K N 1.076 121.307 120.400 -0.282 0.000 2.063 49 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 49 K C 1.644 178.161 176.600 -0.138 0.000 1.048 49 K CA 1.517 57.658 56.287 -0.243 0.000 0.928 49 K CB -0.471 31.840 32.500 -0.315 0.000 0.713 49 K HN 0.142 nan 8.250 nan 0.000 0.442 50 F N 0.512 120.355 119.950 -0.178 0.000 2.171 50 F HA -0.146 4.380 4.527 -0.000 0.000 0.300 50 F C 2.474 177.954 175.800 -0.532 0.000 1.090 50 F CA 1.039 58.921 58.000 -0.196 0.000 1.293 50 F CB -0.186 38.778 39.000 -0.060 0.000 1.013 50 F HN 0.286 nan 8.300 nan 0.000 0.486 51 E N 1.028 120.840 120.200 -0.647 0.000 2.051 51 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 51 E C 1.876 177.912 176.600 -0.941 0.000 0.991 51 E CA 1.456 56.950 56.400 -1.510 0.000 0.799 51 E CB -0.075 28.979 29.700 -1.076 0.000 0.748 51 E HN 0.460 nan 8.360 nan 0.000 0.449 52 E N 0.407 120.343 120.200 -0.439 0.000 2.097 52 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 52 E C 2.264 178.800 176.600 -0.108 0.000 1.000 52 E CA 1.300 57.567 56.400 -0.222 0.000 0.804 52 E CB -0.102 29.518 29.700 -0.133 0.000 0.740 52 E HN 0.358 nan 8.360 nan 0.000 0.454 53 L N 0.464 121.650 121.223 -0.062 0.000 2.056 53 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 53 L C 2.689 179.689 176.870 0.218 0.000 1.078 53 L CA 1.118 56.043 54.840 0.143 0.000 0.749 53 L CB -0.614 41.586 42.059 0.235 0.000 0.901 53 L HN 0.315 nan 8.230 nan 0.000 0.433 54 Y N -0.794 119.515 120.300 0.015 0.000 2.293 54 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 54 Y C 1.950 177.945 175.900 0.158 0.000 1.137 54 Y CA 0.444 58.543 58.100 -0.003 0.000 1.202 54 Y CB -1.213 37.010 38.460 -0.396 0.000 0.990 54 Y HN 0.093 nan 8.280 nan 0.000 0.537 55 D N 0.020 120.555 120.400 0.224 0.000 2.117 55 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 55 D C 2.207 178.617 176.300 0.184 0.000 0.987 55 D CA 1.876 56.002 54.000 0.211 0.000 0.829 55 D CB -0.692 40.142 40.800 0.056 0.000 0.961 55 D HN 0.652 nan 8.370 nan 0.000 0.460 56 H N 0.536 119.660 119.070 0.090 0.000 2.387 56 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 56 H C 1.794 177.165 175.328 0.073 0.000 1.090 56 H CA 1.530 57.613 56.048 0.059 0.000 1.332 56 H CB 0.217 30.021 29.762 0.069 0.000 1.386 56 H HN 0.061 nan 8.280 nan 0.000 0.516 57 A N 1.337 124.249 122.820 0.153 0.000 1.902 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 57 A C 2.721 180.294 177.584 -0.018 0.000 1.181 57 A CA 1.664 53.819 52.037 0.197 0.000 0.623 57 A CB -1.050 18.248 19.000 0.498 0.000 0.818 57 A HN 0.585 nan 8.150 nan 0.000 0.443 58 A N -0.188 122.647 122.820 0.025 0.000 1.933 58 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 58 A C 1.907 179.382 177.584 -0.182 0.000 1.175 58 A CA 1.737 53.661 52.037 -0.188 0.000 0.628 58 A CB -0.516 18.403 19.000 -0.134 0.000 0.814 58 A HN 0.647 nan 8.150 nan 0.000 0.444 59 E N -0.911 119.187 120.200 -0.170 0.000 2.072 59 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 59 E C 2.089 178.507 176.600 -0.303 0.000 0.985 59 E CA 1.609 57.892 56.400 -0.194 0.000 0.801 59 E CB -0.272 29.333 29.700 -0.158 0.000 0.750 59 E HN 0.604 nan 8.360 nan 0.000 0.452 60 T N 0.780 115.037 114.554 -0.496 0.000 2.737 60 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 60 T C 2.111 176.528 174.700 -0.472 0.000 1.038 60 T CA 0.964 62.646 62.100 -0.697 0.000 1.144 60 T CB -0.288 67.743 68.868 -1.395 0.000 0.866 60 T HN -0.038 nan 8.240 nan 0.000 0.434 61 V N 2.043 121.779 119.914 -0.298 0.000 2.250 61 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 61 V C 2.453 178.483 176.094 -0.108 0.000 1.060 61 V CA 2.300 64.526 62.300 -0.124 0.000 1.030 61 V CB -0.631 31.150 31.823 -0.071 0.000 0.643 61 V HN 0.484 nan 8.190 nan 0.000 0.445 62 D N -0.818 119.505 120.400 -0.128 0.000 2.144 62 D HA -0.132 4.507 4.640 -0.000 0.000 0.200 62 D C 2.194 178.434 176.300 -0.100 0.000 0.978 62 D CA 1.673 55.620 54.000 -0.088 0.000 0.833 62 D CB -0.130 40.621 40.800 -0.083 0.000 0.961 62 D HN 0.430 nan 8.370 nan 0.000 0.470 63 T N -0.007 114.452 114.554 -0.157 0.000 2.746 63 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 63 T C 2.084 176.699 174.700 -0.142 0.000 1.039 63 T CA 0.966 62.968 62.100 -0.164 0.000 1.142 63 T CB -0.190 68.541 68.868 -0.228 0.000 0.866 63 T HN 0.192 nan 8.240 nan 0.000 0.444 64 I N 1.228 121.703 120.570 -0.159 0.000 2.202 64 I HA -0.145 4.024 4.170 -0.000 0.000 0.242 64 I C 2.916 179.040 176.117 0.012 0.000 1.091 64 I CA 1.071 62.335 61.300 -0.060 0.000 1.368 64 I CB -0.473 37.525 38.000 -0.003 0.000 1.058 64 I HN 0.181 nan 8.210 nan 0.000 0.410 65 A N 0.491 123.312 122.820 0.002 0.000 1.902 65 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 65 A C 2.221 179.811 177.584 0.009 0.000 1.181 65 A CA 1.619 53.670 52.037 0.022 0.000 0.623 65 A CB -0.556 18.459 19.000 0.024 0.000 0.818 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 E N -1.009 119.184 120.200 -0.012 0.000 2.150 66 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 66 E C 2.248 178.845 176.600 -0.004 0.000 0.985 66 E CA 1.056 57.449 56.400 -0.012 0.000 0.814 66 E CB -0.113 29.572 29.700 -0.025 0.000 0.752 66 E HN 0.461 nan 8.360 nan 0.000 0.466 67 R N 1.521 122.020 120.500 -0.002 0.000 2.075 67 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 67 R C 2.175 178.499 176.300 0.040 0.000 1.126 67 R CA 0.925 57.037 56.100 0.019 0.000 0.963 67 R CB -0.741 29.576 30.300 0.029 0.000 0.858 67 R HN 0.173 nan 8.270 nan 0.000 0.435 68 L N -0.209 121.045 121.223 0.052 0.000 2.012 68 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 68 L C 1.686 178.575 176.870 0.031 0.000 1.073 68 L CA 1.275 56.147 54.840 0.052 0.000 0.748 68 L CB -0.331 41.762 42.059 0.056 0.000 0.891 68 L HN 0.280 nan 8.230 nan 0.000 0.431 69 L N -0.110 121.125 121.223 0.021 0.000 2.042 69 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 69 L C 2.864 179.740 176.870 0.011 0.000 1.076 69 L CA 2.128 56.975 54.840 0.011 0.000 0.749 69 L CB -1.827 40.235 42.059 0.005 0.000 0.893 69 L HN 0.276 nan 8.230 nan 0.000 0.432 70 A N -0.085 122.742 122.820 0.012 0.000 2.070 70 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 70 A C 1.965 179.557 177.584 0.014 0.000 1.159 70 A CA 1.440 53.483 52.037 0.010 0.000 0.656 70 A CB -0.698 18.306 19.000 0.007 0.000 0.800 70 A HN 0.583 nan 8.150 nan 0.000 0.453 71 I N -5.072 115.511 120.570 0.020 0.000 3.812 71 I HA 0.474 4.644 4.170 -0.000 0.000 0.320 71 I C 1.095 177.222 176.117 0.018 0.000 1.276 71 I CA 0.635 61.948 61.300 0.021 0.000 1.164 71 I CB -0.091 37.927 38.000 0.030 0.000 1.009 71 I HN 0.305 nan 8.210 nan 0.000 0.431 72 G N 0.942 109.751 108.800 0.015 0.000 2.157 72 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 72 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 72 G C 0.488 175.395 174.900 0.012 0.000 0.982 72 G CA -0.228 44.879 45.100 0.011 0.000 0.650 72 G HN 0.829 nan 8.290 nan 0.000 0.527 73 G N -1.073 107.737 108.800 0.016 0.000 2.543 73 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 73 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 73 G C -0.378 174.528 174.900 0.009 0.000 1.310 73 G CA -0.371 44.738 45.100 0.016 0.000 1.025 73 G HN 0.336 nan 8.290 nan 0.000 0.502 74 Q N 1.053 120.855 119.800 0.004 0.000 2.464 74 Q HA 0.322 4.661 4.340 -0.000 0.000 0.256 74 Q C -2.385 173.603 176.000 -0.020 0.000 1.020 74 Q CA -1.534 54.263 55.803 -0.009 0.000 0.716 74 Q CB 2.210 30.939 28.738 -0.014 0.000 1.230 74 Q HN 0.337 nan 8.270 nan 0.000 0.494 75 P HA -0.029 nan 4.420 nan 0.000 0.268 75 P C -0.077 177.186 177.300 -0.062 0.000 1.204 75 P CA -0.222 62.870 63.100 -0.013 0.000 0.768 75 P CB 0.645 32.354 31.700 0.015 0.000 0.842 76 V N -0.135 119.717 119.914 -0.103 0.000 2.963 76 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 76 V C 0.793 176.773 176.094 -0.191 0.000 1.077 76 V CA 0.285 62.460 62.300 -0.208 0.000 1.124 76 V CB 0.222 31.829 31.823 -0.360 0.000 0.987 76 V HN 0.733 nan 8.190 nan 0.000 0.487 77 A N 2.453 125.023 122.820 -0.416 0.000 2.519 77 A HA 0.586 4.906 4.320 -0.000 0.000 0.236 77 A C 0.370 177.622 177.584 -0.554 0.000 0.875 77 A CA 0.362 52.170 52.037 -0.383 0.000 1.172 77 A CB -0.291 18.613 19.000 -0.161 0.000 1.211 77 A HN 1.692 nan 8.150 nan 0.000 0.454 78 T N -3.200 110.815 114.554 -0.900 0.000 2.900 78 T HA 0.486 4.836 4.350 -0.000 0.000 0.303 78 T C 0.981 175.162 174.700 -0.865 0.000 1.142 78 T CA 0.097 61.801 62.100 -0.660 0.000 1.007 78 T CB 1.201 69.858 68.868 -0.351 0.000 1.156 78 T HN 1.104 nan 8.240 nan 0.000 0.490 79 V N 0.259 119.915 119.914 -0.430 0.000 2.515 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.250 79 V C 2.431 178.462 176.094 -0.105 0.000 1.058 79 V CA 1.749 63.943 62.300 -0.177 0.000 1.064 79 V CB -1.064 30.784 31.823 0.041 0.000 0.675 79 V HN 1.007 nan 8.190 nan 0.000 0.461 80 K N 0.626 120.948 120.400 -0.131 0.000 2.057 80 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 80 K C 2.172 178.739 176.600 -0.054 0.000 1.049 80 K CA 2.075 58.323 56.287 -0.065 0.000 0.931 80 K CB -0.249 32.213 32.500 -0.063 0.000 0.714 80 K HN 0.670 nan 8.250 nan 0.000 0.440 81 E N -0.490 119.618 120.200 -0.153 0.000 2.051 81 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 81 E C 2.012 178.642 176.600 0.050 0.000 0.991 81 E CA 1.337 57.693 56.400 -0.073 0.000 0.799 81 E CB -0.176 29.363 29.700 -0.267 0.000 0.748 81 E HN 0.338 nan 8.360 nan 0.000 0.449 82 Y N 1.087 121.367 120.300 -0.032 0.000 2.114 82 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 82 Y C 2.695 178.631 175.900 0.060 0.000 1.165 82 Y CA 1.304 59.403 58.100 -0.003 0.000 1.148 82 Y CB -1.246 37.178 38.460 -0.061 0.000 0.972 82 Y HN 0.018 nan 8.280 nan 0.000 0.504 83 T N -0.196 114.477 114.554 0.199 0.000 2.746 83 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 83 T C 1.663 176.420 174.700 0.095 0.000 1.039 83 T CA 1.772 63.944 62.100 0.121 0.000 1.142 83 T CB -0.229 68.685 68.868 0.075 0.000 0.866 83 T HN 0.439 nan 8.240 nan 0.000 0.444 84 E N -0.254 120.008 120.200 0.104 0.000 2.216 84 E HA -0.051 4.298 4.350 -0.000 0.000 0.192 84 E C 1.984 178.579 176.600 -0.008 0.000 0.988 84 E CA 0.660 57.083 56.400 0.038 0.000 0.834 84 E CB 0.022 29.730 29.700 0.014 0.000 0.772 84 E HN 0.628 nan 8.360 nan 0.000 0.479 85 H N -0.482 118.614 119.070 0.044 0.000 2.582 85 H HA 0.288 4.844 4.556 -0.000 0.000 0.269 85 H C 0.754 176.113 175.328 0.052 0.000 0.962 85 H CA 0.088 56.166 56.048 0.049 0.000 1.230 85 H CB 0.508 30.313 29.762 0.072 0.000 1.445 85 H HN 0.040 nan 8.280 nan 0.000 0.528 86 A N 1.127 124.048 122.820 0.169 0.000 2.406 86 A HA 0.137 4.457 4.320 -0.000 0.000 0.243 86 A C 1.344 178.949 177.584 0.035 0.000 1.082 86 A CA 0.349 52.443 52.037 0.095 0.000 0.786 86 A CB 0.278 19.323 19.000 0.075 0.000 1.029 86 A HN 0.396 nan 8.150 nan 0.000 0.495 87 S N -0.270 115.433 115.700 0.006 0.000 2.540 87 S HA 0.325 4.794 4.470 -0.000 0.000 0.218 87 S C 0.453 175.031 174.600 -0.036 0.000 0.977 87 S CA 0.394 58.581 58.200 -0.022 0.000 0.918 87 S CB -0.936 62.244 63.200 -0.032 0.000 0.806 87 S HN 0.911 nan 8.310 nan 0.000 0.496 88 I N -2.181 118.364 120.570 -0.042 0.000 3.264 88 I HA 0.837 5.007 4.170 -0.000 0.000 0.309 88 I C -0.548 175.541 176.117 -0.046 0.000 1.099 88 I CA -0.876 60.386 61.300 -0.063 0.000 0.989 88 I CB 1.903 39.835 38.000 -0.113 0.000 1.250 88 I HN -0.083 nan 8.210 nan 0.000 0.478 89 T N -0.136 114.383 114.554 -0.059 0.000 2.903 89 T HA 0.296 4.645 4.350 -0.000 0.000 0.299 89 T C -0.223 174.429 174.700 -0.079 0.000 1.093 89 T CA -0.296 61.778 62.100 -0.044 0.000 1.002 89 T CB 1.426 70.276 68.868 -0.030 0.000 1.127 89 T HN 0.865 nan 8.240 nan 0.000 0.488 90 D N 1.268 121.627 120.400 -0.068 0.000 2.340 90 D HA 0.178 4.818 4.640 -0.000 0.000 0.220 90 D C 1.041 177.273 176.300 -0.112 0.000 1.039 90 D CA -0.171 53.756 54.000 -0.122 0.000 0.866 90 D CB -0.371 40.370 40.800 -0.098 0.000 0.913 90 D HN 0.573 nan 8.370 nan 0.000 0.523 91 G N -0.948 107.815 108.800 -0.060 0.000 2.621 91 G HA2 0.539 4.499 3.960 -0.000 0.000 0.271 91 G HA3 0.539 4.499 3.960 -0.000 0.000 0.271 91 G C 0.287 175.172 174.900 -0.025 0.000 1.236 91 G CA 0.024 45.102 45.100 -0.036 0.000 0.958 91 G HN 0.620 nan 8.290 nan 0.000 0.512 92 G N -1.176 107.622 108.800 -0.004 0.000 2.347 92 G HA2 0.150 4.110 3.960 -0.000 0.000 0.321 92 G HA3 0.150 4.110 3.960 -0.000 0.000 0.321 92 G C -0.751 174.162 174.900 0.022 0.000 1.412 92 G CA -0.678 44.434 45.100 0.020 0.000 0.990 92 G HN 0.594 nan 8.290 nan 0.000 0.637 93 N N 0.510 119.223 118.700 0.021 0.000 2.541 93 N HA 0.247 4.987 4.740 -0.000 0.000 0.297 93 N C -0.578 174.934 175.510 0.004 0.000 1.503 93 N CA -0.102 52.951 53.050 0.005 0.000 0.919 93 N CB 1.242 39.728 38.487 -0.003 0.000 1.305 93 N HN 0.545 nan 8.380 nan 0.000 0.501 94 E N -0.448 119.766 120.200 0.024 0.000 2.313 94 E HA 0.263 4.613 4.350 -0.000 0.000 0.276 94 E C 0.668 177.249 176.600 -0.031 0.000 1.031 94 E CA 0.160 56.544 56.400 -0.026 0.000 0.857 94 E CB 1.343 30.981 29.700 -0.103 0.000 1.040 94 E HN -0.006 nan 8.360 nan 0.000 0.408 95 T N -0.115 114.418 114.554 -0.035 0.000 3.125 95 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 95 T C 0.566 175.272 174.700 0.010 0.000 0.981 95 T CA 0.231 62.330 62.100 -0.002 0.000 1.069 95 T CB 0.256 69.129 68.868 0.007 0.000 1.091 95 T HN 0.522 nan 8.240 nan 0.000 0.460 96 S N 1.198 116.894 115.700 -0.005 0.000 2.617 96 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 96 S C 1.669 176.268 174.600 -0.001 0.000 1.292 96 S CA -0.107 58.103 58.200 0.018 0.000 1.010 96 S CB 1.329 64.544 63.200 0.025 0.000 0.944 96 S HN 0.332 nan 8.310 nan 0.000 0.536 97 A N 2.275 125.131 122.820 0.060 0.000 1.883 97 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 97 A C 2.383 179.984 177.584 0.028 0.000 1.186 97 A CA 2.093 54.171 52.037 0.068 0.000 0.624 97 A CB -1.656 17.448 19.000 0.174 0.000 0.822 97 A HN 0.872 nan 8.150 nan 0.000 0.444 98 S N -0.413 115.339 115.700 0.085 0.000 2.382 98 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 98 S C 1.826 176.421 174.600 -0.008 0.000 1.027 98 S CA 1.570 59.821 58.200 0.084 0.000 0.991 98 S CB -0.295 62.959 63.200 0.091 0.000 0.823 98 S HN 0.714 nan 8.310 nan 0.000 0.469 99 E N 0.849 121.019 120.200 -0.050 0.000 2.072 99 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 99 E C 2.114 178.582 176.600 -0.219 0.000 0.985 99 E CA 1.070 57.412 56.400 -0.096 0.000 0.801 99 E CB -0.198 29.453 29.700 -0.083 0.000 0.750 99 E HN 0.479 nan 8.360 nan 0.000 0.452 100 M N 0.272 119.634 119.600 -0.397 0.000 2.086 100 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 100 M C 2.418 178.433 176.300 -0.475 0.000 1.067 100 M CA 1.218 55.968 55.300 -0.918 0.000 1.116 100 M CB -0.207 31.758 32.600 -1.058 0.000 1.348 100 M HN 0.029 nan 8.290 nan 0.000 0.407 101 V N 0.004 119.801 119.914 -0.196 0.000 2.343 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 101 V C 2.305 178.384 176.094 -0.025 0.000 1.051 101 V CA 1.974 64.230 62.300 -0.073 0.000 1.036 101 V CB -0.756 30.970 31.823 -0.162 0.000 0.654 101 V HN 0.463 nan 8.190 nan 0.000 0.451 102 Q N 0.640 120.421 119.800 -0.031 0.000 2.084 102 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 102 Q C 2.135 178.136 176.000 0.002 0.000 0.978 102 Q CA 2.192 57.995 55.803 -0.000 0.000 0.844 102 Q CB -0.598 28.140 28.738 0.001 0.000 0.898 102 Q HN 0.598 nan 8.270 nan 0.000 0.426 103 A N 0.049 122.859 122.820 -0.016 0.000 1.908 103 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 103 A C 2.088 179.688 177.584 0.027 0.000 1.181 103 A CA 1.517 53.575 52.037 0.035 0.000 0.627 103 A CB -0.765 18.318 19.000 0.138 0.000 0.818 103 A HN 0.460 nan 8.150 nan 0.000 0.445 104 L N -0.658 120.591 121.223 0.044 0.000 2.056 104 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 104 L C 2.500 179.388 176.870 0.029 0.000 1.078 104 L CA 0.889 55.705 54.840 -0.040 0.000 0.749 104 L CB -0.601 41.489 42.059 0.052 0.000 0.901 104 L HN 0.233 nan 8.230 nan 0.000 0.433 105 V N 0.408 120.386 119.914 0.107 0.000 2.332 105 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 105 V C 2.238 178.388 176.094 0.093 0.000 1.055 105 V CA 1.904 64.290 62.300 0.142 0.000 1.038 105 V CB -0.691 31.189 31.823 0.094 0.000 0.651 105 V HN 0.507 nan 8.190 nan 0.000 0.450 106 N N 0.237 118.957 118.700 0.034 0.000 2.106 106 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 106 N C 1.569 177.064 175.510 -0.024 0.000 1.029 106 N CA 1.600 54.656 53.050 0.010 0.000 0.848 106 N CB -0.500 37.986 38.487 -0.002 0.000 1.007 106 N HN 0.468 nan 8.380 nan 0.000 0.423 107 D N -0.167 120.176 120.400 -0.095 0.000 2.117 107 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 107 D C 1.783 177.986 176.300 -0.161 0.000 0.982 107 D CA 0.876 54.763 54.000 -0.188 0.000 0.828 107 D CB -0.371 40.230 40.800 -0.332 0.000 0.967 107 D HN 0.283 nan 8.370 nan 0.000 0.464 108 Y N 1.344 121.602 120.300 -0.070 0.000 2.242 108 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 108 Y C 2.302 178.205 175.900 0.005 0.000 1.137 108 Y CA 0.687 58.761 58.100 -0.044 0.000 1.181 108 Y CB -0.172 38.295 38.460 0.012 0.000 0.989 108 Y HN -0.075 nan 8.280 nan 0.000 0.527 109 K N -0.131 120.367 120.400 0.163 0.000 2.097 109 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 109 K C 2.162 178.809 176.600 0.079 0.000 1.050 109 K CA 1.513 57.868 56.287 0.114 0.000 0.938 109 K CB -0.178 32.375 32.500 0.087 0.000 0.718 109 K HN 0.376 nan 8.250 nan 0.000 0.442 110 Q N 1.068 120.892 119.800 0.040 0.000 2.046 110 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 110 Q C 2.058 178.076 176.000 0.029 0.000 0.975 110 Q CA 1.215 57.027 55.803 0.014 0.000 0.836 110 Q CB -0.004 28.719 28.738 -0.025 0.000 0.896 110 Q HN 0.266 nan 8.270 nan 0.000 0.428 111 I N 0.341 120.923 120.570 0.019 0.000 2.208 111 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 111 I C 2.628 178.851 176.117 0.177 0.000 1.097 111 I CA 1.201 62.541 61.300 0.067 0.000 1.363 111 I CB -0.320 37.663 38.000 -0.028 0.000 1.051 111 I HN 0.234 nan 8.210 nan 0.000 0.413 112 S N 0.376 116.182 115.700 0.178 0.000 2.356 112 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 112 S C 2.327 177.022 174.600 0.157 0.000 1.032 112 S CA 1.956 60.269 58.200 0.189 0.000 1.005 112 S CB -0.377 62.919 63.200 0.160 0.000 0.867 112 S HN 0.611 nan 8.310 nan 0.000 0.449 113 S N 1.271 117.043 115.700 0.119 0.000 2.359 113 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 113 S C 1.724 176.397 174.600 0.122 0.000 1.035 113 S CA 1.379 59.642 58.200 0.106 0.000 1.018 113 S CB -0.883 62.360 63.200 0.072 0.000 0.876 113 S HN 0.705 nan 8.310 nan 0.000 0.448 114 E N 1.364 121.626 120.200 0.102 0.000 2.150 114 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 114 E C 2.204 178.892 176.600 0.147 0.000 0.985 114 E CA 1.175 57.634 56.400 0.098 0.000 0.814 114 E CB -0.250 29.479 29.700 0.047 0.000 0.752 114 E HN 0.576 nan 8.360 nan 0.000 0.466 115 S N 1.006 116.820 115.700 0.190 0.000 2.402 115 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 115 S C 1.681 176.373 174.600 0.153 0.000 1.021 115 S CA 0.910 59.242 58.200 0.220 0.000 0.974 115 S CB -0.031 63.438 63.200 0.449 0.000 0.800 115 S HN 0.196 nan 8.310 nan 0.000 0.484 116 K N 0.328 120.825 120.400 0.163 0.000 2.148 116 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 116 K C 1.707 178.367 176.600 0.102 0.000 1.050 116 K CA 1.077 57.439 56.287 0.125 0.000 0.942 116 K CB -0.219 32.353 32.500 0.120 0.000 0.724 116 K HN 0.342 nan 8.250 nan 0.000 0.446 117 F N 0.924 120.869 119.950 -0.009 0.000 2.206 117 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 117 F C 1.801 177.558 175.800 -0.070 0.000 1.090 117 F CA 0.789 58.772 58.000 -0.029 0.000 1.323 117 F CB 0.098 39.084 39.000 -0.024 0.000 1.028 117 F HN -0.288 nan 8.300 nan 0.000 0.492 118 V N 0.759 120.688 119.914 0.026 0.000 2.407 118 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 118 V C 2.353 178.338 176.094 -0.182 0.000 1.055 118 V CA 1.956 64.145 62.300 -0.184 0.000 1.049 118 V CB -0.661 30.816 31.823 -0.576 0.000 0.662 118 V HN 0.343 nan 8.190 nan 0.000 0.455 119 I N 1.008 121.522 120.570 -0.093 0.000 2.208 119 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 119 I C 2.604 178.668 176.117 -0.088 0.000 1.097 119 I CA 1.881 63.162 61.300 -0.032 0.000 1.363 119 I CB -0.918 37.100 38.000 0.030 0.000 1.051 119 I HN 0.410 nan 8.210 nan 0.000 0.413 120 G N 0.788 109.491 108.800 -0.163 0.000 2.418 120 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 120 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 120 G C 1.700 176.460 174.900 -0.234 0.000 1.158 120 G CA 0.506 45.474 45.100 -0.220 0.000 0.771 120 G HN 0.265 nan 8.290 nan 0.000 0.545 121 L N 0.546 121.595 121.223 -0.290 0.000 2.056 121 L HA -0.025 4.314 4.340 -0.000 0.000 0.207 121 L C 3.438 180.244 176.870 -0.106 0.000 1.078 121 L CA 0.975 55.695 54.840 -0.200 0.000 0.749 121 L CB -0.475 41.480 42.059 -0.173 0.000 0.901 121 L HN 0.310 nan 8.230 nan 0.000 0.433 122 A N 0.022 122.790 122.820 -0.087 0.000 1.883 122 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 122 A C 2.161 179.727 177.584 -0.030 0.000 1.186 122 A CA 1.778 53.793 52.037 -0.038 0.000 0.624 122 A CB -0.483 18.514 19.000 -0.005 0.000 0.822 122 A HN 0.451 nan 8.150 nan 0.000 0.444 123 E N -0.955 119.221 120.200 -0.041 0.000 2.077 123 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 123 E C 2.042 178.620 176.600 -0.037 0.000 0.989 123 E CA 1.278 57.659 56.400 -0.032 0.000 0.800 123 E CB -0.113 29.566 29.700 -0.035 0.000 0.746 123 E HN 0.714 nan 8.360 nan 0.000 0.452 124 E N 1.338 121.504 120.200 -0.056 0.000 2.153 124 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 124 E C 1.399 177.980 176.600 -0.033 0.000 0.988 124 E CA 0.952 57.322 56.400 -0.049 0.000 0.811 124 E CB -0.115 29.543 29.700 -0.069 0.000 0.746 124 E HN 0.135 nan 8.360 nan 0.000 0.466 125 N N 0.030 118.713 118.700 -0.029 0.000 2.370 125 N HA -0.058 4.682 4.740 -0.000 0.000 0.198 125 N C -0.582 174.923 175.510 -0.008 0.000 1.156 125 N CA 0.246 53.287 53.050 -0.015 0.000 0.839 125 N CB 0.056 38.536 38.487 -0.011 0.000 0.989 125 N HN 0.166 nan 8.380 nan 0.000 0.468 126 Q N 0.540 120.335 119.800 -0.010 0.000 2.475 126 Q HA -0.189 4.151 4.340 -0.000 0.000 0.280 126 Q C -1.152 174.850 176.000 0.003 0.000 1.234 126 Q CA 0.576 56.377 55.803 -0.004 0.000 0.873 126 Q CB -1.428 27.308 28.738 -0.003 0.000 1.256 126 Q HN 0.303 nan 8.270 nan 0.000 0.475 127 D N -0.017 120.387 120.400 0.006 0.000 2.485 127 D HA 0.168 4.808 4.640 -0.000 0.000 0.256 127 D C 0.718 177.032 176.300 0.024 0.000 1.141 127 D CA -0.372 53.638 54.000 0.016 0.000 0.942 127 D CB 0.173 40.985 40.800 0.021 0.000 1.003 127 D HN 0.140 nan 8.370 nan 0.000 0.507 128 N N 1.416 120.128 118.700 0.021 0.000 2.244 128 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 128 N C 1.539 177.070 175.510 0.036 0.000 1.016 128 N CA 0.864 53.929 53.050 0.025 0.000 0.866 128 N CB 0.251 38.748 38.487 0.016 0.000 0.980 128 N HN 0.426 nan 8.380 nan 0.000 0.430 129 A N 0.784 123.623 122.820 0.033 0.000 1.930 129 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 129 A C 2.387 180.007 177.584 0.061 0.000 1.175 129 A CA 1.572 53.630 52.037 0.035 0.000 0.627 129 A CB -0.834 18.179 19.000 0.022 0.000 0.815 129 A HN 0.211 nan 8.150 nan 0.000 0.443 130 T N 0.299 114.905 114.554 0.085 0.000 2.777 130 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 130 T C 2.261 177.104 174.700 0.238 0.000 1.040 130 T CA 1.487 63.684 62.100 0.161 0.000 1.141 130 T CB -0.460 68.495 68.868 0.145 0.000 0.868 130 T HN 0.588 nan 8.240 nan 0.000 0.444 131 A N 1.705 124.615 122.820 0.151 0.000 1.917 131 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 131 A C 2.089 179.767 177.584 0.156 0.000 1.182 131 A CA 2.300 54.426 52.037 0.149 0.000 0.633 131 A CB -0.945 18.096 19.000 0.069 0.000 0.819 131 A HN 0.553 nan 8.150 nan 0.000 0.448 132 D N -0.811 119.646 120.400 0.095 0.000 2.144 132 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 132 D C 1.757 178.077 176.300 0.033 0.000 0.984 132 D CA 1.260 55.294 54.000 0.055 0.000 0.834 132 D CB -0.190 40.627 40.800 0.027 0.000 0.955 132 D HN 0.259 nan 8.370 nan 0.000 0.465 133 L N -0.421 120.812 121.223 0.016 0.000 2.012 133 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 133 L C 1.777 178.506 176.870 -0.235 0.000 1.073 133 L CA 1.793 56.550 54.840 -0.137 0.000 0.748 133 L CB -1.098 40.839 42.059 -0.203 0.000 0.891 133 L HN 0.078 nan 8.230 nan 0.000 0.431 134 F N -1.535 118.432 119.950 0.029 0.000 2.367 134 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 134 F C 2.318 178.157 175.800 0.065 0.000 1.094 134 F CA 1.038 59.074 58.000 0.060 0.000 1.409 134 F CB -0.603 38.445 39.000 0.081 0.000 1.064 134 F HN -0.116 nan 8.300 nan 0.000 0.528 135 V N -0.050 119.965 119.914 0.167 0.000 2.295 135 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 135 V C 2.685 178.819 176.094 0.066 0.000 1.049 135 V CA 2.138 64.503 62.300 0.108 0.000 1.024 135 V CB -1.444 30.423 31.823 0.073 0.000 0.648 135 V HN 0.453 nan 8.190 nan 0.000 0.447 136 G N -0.339 108.474 108.800 0.022 0.000 2.418 136 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 136 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 136 G C 1.582 176.487 174.900 0.008 0.000 1.158 136 G CA 0.981 46.078 45.100 -0.004 0.000 0.771 136 G HN 0.465 nan 8.290 nan 0.000 0.545 137 L N 0.057 121.275 121.223 -0.010 0.000 2.017 137 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 137 L C 2.870 179.839 176.870 0.165 0.000 1.073 137 L CA 0.800 55.676 54.840 0.060 0.000 0.745 137 L CB -0.435 41.636 42.059 0.020 0.000 0.894 137 L HN 0.192 nan 8.230 nan 0.000 0.432 138 I N -0.114 120.558 120.570 0.169 0.000 2.151 138 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 138 I C 2.487 178.667 176.117 0.104 0.000 1.080 138 I CA 1.457 62.855 61.300 0.163 0.000 1.339 138 I CB -0.352 37.739 38.000 0.152 0.000 1.039 138 I HN 0.302 nan 8.210 nan 0.000 0.409 139 E N 0.369 120.611 120.200 0.070 0.000 2.049 139 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 139 E C 2.072 178.683 176.600 0.018 0.000 1.007 139 E CA 1.741 58.162 56.400 0.034 0.000 0.809 139 E CB -0.125 29.585 29.700 0.016 0.000 0.749 139 E HN 0.358 nan 8.360 nan 0.000 0.450 140 E N 0.509 120.718 120.200 0.016 0.000 2.047 140 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 140 E C 2.134 178.690 176.600 -0.073 0.000 0.987 140 E CA 1.396 57.768 56.400 -0.046 0.000 0.799 140 E CB -0.097 29.561 29.700 -0.070 0.000 0.752 140 E HN 0.239 nan 8.360 nan 0.000 0.449 141 V N -1.010 118.915 119.914 0.018 0.000 2.548 141 V HA -0.100 4.019 4.120 -0.000 0.000 0.249 141 V C 1.795 177.846 176.094 -0.072 0.000 1.055 141 V CA 1.923 64.175 62.300 -0.080 0.000 1.065 141 V CB -0.536 31.388 31.823 0.168 0.000 0.681 141 V HN 0.175 nan 8.190 nan 0.000 0.462 142 E N 0.764 120.981 120.200 0.029 0.000 2.150 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 142 E C 2.167 178.815 176.600 0.079 0.000 0.985 142 E CA 1.323 57.759 56.400 0.060 0.000 0.814 142 E CB -0.165 29.577 29.700 0.070 0.000 0.752 142 E HN 0.741 nan 8.360 nan 0.000 0.466 143 K N 0.917 121.348 120.400 0.051 0.000 2.032 143 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 143 K C 2.150 178.827 176.600 0.128 0.000 1.048 143 K CA 1.348 57.708 56.287 0.122 0.000 0.927 143 K CB 0.151 32.683 32.500 0.053 0.000 0.712 143 K HN -0.023 nan 8.250 nan 0.000 0.441 144 Q N 0.342 120.104 119.800 -0.063 0.000 2.119 144 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 144 Q C 2.282 178.239 176.000 -0.072 0.000 0.972 144 Q CA 1.055 56.770 55.803 -0.147 0.000 0.847 144 Q CB -0.294 28.183 28.738 -0.434 0.000 0.903 144 Q HN 0.217 nan 8.270 nan 0.000 0.433 145 V N 0.117 120.019 119.914 -0.020 0.000 2.332 145 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 145 V C 1.911 178.061 176.094 0.093 0.000 1.055 145 V CA 1.847 64.193 62.300 0.076 0.000 1.038 145 V CB -0.696 31.196 31.823 0.114 0.000 0.651 145 V HN 0.468 nan 8.190 nan 0.000 0.450 146 W N 0.293 121.591 121.300 -0.002 0.000 2.358 146 W HA -0.170 4.490 4.660 -0.000 0.000 0.303 146 W C 2.287 178.815 176.519 0.014 0.000 1.208 146 W CA 1.784 59.132 57.345 0.006 0.000 1.274 146 W CB -0.292 29.165 29.460 -0.004 0.000 1.138 146 W HN 0.155 nan 8.180 nan 0.000 0.515 147 M N -0.031 119.297 119.600 -0.454 0.000 2.099 147 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 147 M C 2.223 178.318 176.300 -0.342 0.000 1.067 147 M CA 1.738 56.653 55.300 -0.641 0.000 1.124 147 M CB -0.883 31.527 32.600 -0.316 0.000 1.353 147 M HN 0.013 nan 8.290 nan 0.000 0.410 148 L N -0.743 120.384 121.223 -0.160 0.000 2.046 148 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 148 L C 2.592 179.452 176.870 -0.018 0.000 1.077 148 L CA 1.019 55.825 54.840 -0.058 0.000 0.747 148 L CB -0.705 41.369 42.059 0.024 0.000 0.896 148 L HN 0.245 nan 8.230 nan 0.000 0.432 149 S N -0.596 115.079 115.700 -0.042 0.000 2.368 149 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 149 S C 2.212 176.775 174.600 -0.062 0.000 1.030 149 S CA 1.543 59.733 58.200 -0.017 0.000 0.999 149 S CB -0.168 63.044 63.200 0.020 0.000 0.844 149 S HN 0.374 nan 8.310 nan 0.000 0.459 150 S N 0.535 116.113 115.700 -0.204 0.000 2.368 150 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 150 S C 1.582 176.106 174.600 -0.128 0.000 1.030 150 S CA 1.239 59.305 58.200 -0.223 0.000 0.999 150 S CB -0.579 62.343 63.200 -0.464 0.000 0.844 150 S HN 0.653 nan 8.310 nan 0.000 0.459 151 Y N 2.160 122.326 120.300 -0.222 0.000 2.139 151 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 151 Y C 1.703 177.516 175.900 -0.145 0.000 1.179 151 Y CA 1.520 59.510 58.100 -0.184 0.000 1.161 151 Y CB -0.314 38.039 38.460 -0.178 0.000 0.970 151 Y HN 0.155 nan 8.280 nan 0.000 0.511 152 L N 0.016 121.282 121.223 0.070 0.000 2.599 152 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 152 L C 1.527 178.367 176.870 -0.051 0.000 1.141 152 L CA 0.061 54.911 54.840 0.017 0.000 0.877 152 L CB -0.764 41.347 42.059 0.086 0.000 1.009 152 L HN 0.252 nan 8.230 nan 0.000 0.447 153 G N 0.000 108.757 108.800 -0.071 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925