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 8atc_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.904 174.900 0.007 0.000 0.946 8 G CA 0.000 45.106 45.100 0.009 0.000 0.502 9 V N -0.515 119.406 119.914 0.011 0.000 3.605 9 V HA 0.409 4.529 4.120 -0.000 0.000 0.262 9 V C -1.253 174.848 176.094 0.012 0.000 1.741 9 V CA 0.944 63.248 62.300 0.007 0.000 1.097 9 V CB 1.054 32.878 31.823 0.001 0.000 0.934 9 V HN 0.483 nan 8.190 nan 0.000 0.373 10 E N 0.508 120.722 120.200 0.022 0.000 2.332 10 E HA 0.163 4.513 4.350 -0.000 0.000 0.212 10 E C -0.400 176.230 176.600 0.051 0.000 1.175 10 E CA 0.688 57.106 56.400 0.030 0.000 0.482 10 E CB -0.170 29.541 29.700 0.019 0.000 0.922 10 E HN 0.517 nan 8.360 nan 0.000 0.426 11 A N 2.313 125.180 122.820 0.079 0.000 2.409 11 A HA 0.668 4.988 4.320 -0.000 0.000 0.267 11 A C 0.650 178.356 177.584 0.203 0.000 1.127 11 A CA -0.171 51.957 52.037 0.151 0.000 0.795 11 A CB -0.074 19.028 19.000 0.170 0.000 1.061 11 A HN 0.403 nan 8.150 nan 0.000 0.502 12 I N -0.152 120.504 120.570 0.144 0.000 3.023 12 I HA 0.517 4.687 4.170 -0.000 0.000 0.312 12 I C 0.867 176.801 176.117 -0.304 0.000 1.056 12 I CA -1.041 60.261 61.300 0.004 0.000 1.033 12 I CB 1.684 39.644 38.000 -0.068 0.000 1.233 12 I HN 0.679 nan 8.210 nan 0.000 0.462 13 K N 0.697 120.713 120.400 -0.639 0.000 2.020 13 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 13 K C 0.644 176.955 176.600 -0.482 0.000 1.038 13 K CA 0.737 56.323 56.287 -1.168 0.000 0.947 13 K CB 0.292 32.301 32.500 -0.818 0.000 0.744 13 K HN 0.644 nan 8.250 nan 0.000 0.442 14 R N -0.236 120.102 120.500 -0.270 0.000 2.502 14 R HA 0.378 4.718 4.340 -0.000 0.000 0.298 14 R C -1.204 174.964 176.300 -0.220 0.000 1.018 14 R CA -0.306 55.737 56.100 -0.095 0.000 0.899 14 R CB 1.713 32.024 30.300 0.018 0.000 1.181 14 R HN 0.414 nan 8.270 nan 0.000 0.444 15 G N 1.178 109.783 108.800 -0.325 0.000 2.427 15 G HA2 0.262 4.221 3.960 -0.000 0.000 0.306 15 G HA3 0.262 4.221 3.960 -0.000 0.000 0.306 15 G C -1.413 173.186 174.900 -0.501 0.000 1.280 15 G CA -0.525 44.210 45.100 -0.608 0.000 0.837 15 G HN 0.413 nan 8.290 nan 0.000 0.482 16 T N -0.673 113.643 114.554 -0.395 0.000 2.940 16 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 16 T C -0.922 173.733 174.700 -0.075 0.000 1.033 16 T CA -0.464 61.542 62.100 -0.156 0.000 1.033 16 T CB 1.923 70.723 68.868 -0.113 0.000 1.079 16 T HN 0.747 nan 8.240 nan 0.000 0.496 17 V N 2.480 122.389 119.914 -0.009 0.000 2.610 17 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 17 V C -1.069 175.049 176.094 0.041 0.000 1.067 17 V CA -0.739 61.568 62.300 0.011 0.000 0.894 17 V CB 1.504 33.336 31.823 0.015 0.000 1.015 17 V HN 0.732 nan 8.190 nan 0.000 0.432 18 I N 4.239 124.838 120.570 0.048 0.000 2.354 18 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 18 I C -0.462 175.695 176.117 0.066 0.000 0.989 18 I CA -0.047 61.301 61.300 0.080 0.000 1.188 18 I CB 1.628 39.694 38.000 0.109 0.000 1.342 18 I HN 0.494 nan 8.210 nan 0.000 0.457 19 D N 3.565 124.020 120.400 0.091 0.000 2.531 19 D HA 0.407 5.047 4.640 -0.000 0.000 0.244 19 D C -0.023 176.340 176.300 0.105 0.000 1.090 19 D CA -0.169 53.839 54.000 0.014 0.000 0.989 19 D CB 1.011 41.785 40.800 -0.043 0.000 1.433 19 D HN 0.630 nan 8.370 nan 0.000 0.492 20 H N 0.229 119.321 119.070 0.036 0.000 2.969 20 H HA -0.137 4.419 4.556 0.000 0.000 0.269 20 H C -0.196 175.156 175.328 0.039 0.000 1.230 20 H CA 0.377 56.446 56.048 0.035 0.000 1.123 20 H CB -1.767 28.015 29.762 0.033 0.000 1.289 20 H HN 0.378 nan 8.280 nan 0.000 0.364 21 I N 2.920 123.556 120.570 0.110 0.000 2.421 21 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 21 I C -1.714 174.445 176.117 0.070 0.000 1.089 21 I CA -1.405 59.948 61.300 0.088 0.000 1.354 21 I CB 0.422 38.460 38.000 0.063 0.000 1.413 21 I HN -0.238 nan 8.210 nan 0.000 0.513 22 P HA -0.094 nan 4.420 nan 0.000 0.261 22 P C -0.120 177.209 177.300 0.048 0.000 1.165 22 P CA 0.069 63.205 63.100 0.060 0.000 0.759 22 P CB 0.429 32.166 31.700 0.061 0.000 0.772 23 A N 4.457 127.301 122.820 0.039 0.000 2.587 23 A HA -0.100 4.220 4.320 -0.000 0.000 0.235 23 A C 1.016 178.621 177.584 0.034 0.000 1.044 23 A CA 0.621 52.677 52.037 0.031 0.000 0.754 23 A CB -0.677 18.336 19.000 0.022 0.000 0.968 23 A HN 0.738 nan 8.150 nan 0.000 0.509 24 Q N 0.070 119.891 119.800 0.035 0.000 2.385 24 Q HA -0.179 4.161 4.340 -0.000 0.000 0.215 24 Q C 0.609 176.644 176.000 0.059 0.000 0.671 24 Q CA 1.393 57.223 55.803 0.045 0.000 1.335 24 Q CB -1.362 27.397 28.738 0.034 0.000 1.425 24 Q HN 0.843 nan 8.270 nan 0.000 0.781 25 I N -1.295 119.304 120.570 0.050 0.000 4.035 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.321 25 I C 2.084 178.207 176.117 0.010 0.000 1.289 25 I CA 1.008 62.325 61.300 0.028 0.000 1.236 25 I CB 0.080 38.101 38.000 0.036 0.000 1.076 25 I HN 0.288 nan 8.210 nan 0.000 0.418 26 G N 1.142 109.970 108.800 0.047 0.000 2.446 26 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 26 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 26 G C 1.611 176.563 174.900 0.087 0.000 1.168 26 G CA 0.586 45.720 45.100 0.056 0.000 0.771 26 G HN 0.313 nan 8.290 nan 0.000 0.551 27 F N 1.155 121.072 119.950 -0.055 0.000 2.113 27 F HA 0.027 4.554 4.527 -0.000 0.000 0.297 27 F C 2.867 178.612 175.800 -0.093 0.000 1.103 27 F CA 1.504 59.468 58.000 -0.059 0.000 1.248 27 F CB 0.056 39.031 39.000 -0.043 0.000 0.999 27 F HN 0.015 nan 8.300 nan 0.000 0.475 28 K N 0.449 120.784 120.400 -0.108 0.000 2.001 28 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 28 K C 1.952 178.321 176.600 -0.386 0.000 1.050 28 K CA 2.116 58.255 56.287 -0.248 0.000 0.934 28 K CB -0.706 31.686 32.500 -0.179 0.000 0.718 28 K HN 0.328 nan 8.250 nan 0.000 0.443 29 L N 0.772 121.763 121.223 -0.386 0.000 2.042 29 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 29 L C 2.496 179.157 176.870 -0.348 0.000 1.076 29 L CA 0.612 55.126 54.840 -0.543 0.000 0.749 29 L CB -0.438 41.336 42.059 -0.475 0.000 0.893 29 L HN 0.197 nan 8.230 nan 0.000 0.432 30 L N -1.129 119.958 121.223 -0.226 0.000 2.261 30 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 30 L C 2.497 179.237 176.870 -0.217 0.000 1.114 30 L CA 1.760 56.508 54.840 -0.154 0.000 0.777 30 L CB -0.304 41.691 42.059 -0.106 0.000 0.910 30 L HN 0.198 nan 8.230 nan 0.000 0.440 31 S N -1.490 114.005 115.700 -0.342 0.000 2.370 31 S HA 0.037 4.507 4.470 -0.000 0.000 0.214 31 S C 1.856 176.320 174.600 -0.227 0.000 1.033 31 S CA 0.571 58.579 58.200 -0.320 0.000 0.941 31 S CB -0.293 62.642 63.200 -0.442 0.000 0.886 31 S HN 0.415 nan 8.310 nan 0.000 0.521 32 L N 0.519 121.562 121.223 -0.300 0.000 1.989 32 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 32 L C 2.405 179.215 176.870 -0.100 0.000 1.071 32 L CA 1.811 56.489 54.840 -0.271 0.000 0.749 32 L CB -0.923 40.843 42.059 -0.489 0.000 0.890 32 L HN 0.376 nan 8.230 nan 0.000 0.431 33 F N 0.144 120.001 119.950 -0.154 0.000 2.202 33 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 33 F C 1.239 176.994 175.800 -0.076 0.000 1.082 33 F CA 0.869 58.809 58.000 -0.101 0.000 1.313 33 F CB 0.035 38.982 39.000 -0.088 0.000 1.024 33 F HN 0.137 nan 8.300 nan 0.000 0.495 34 K N -1.280 119.181 120.400 0.102 0.000 3.392 34 K HA -0.180 4.140 4.320 -0.000 0.000 0.288 34 K C 0.634 177.253 176.600 0.032 0.000 1.373 34 K CA 0.137 56.446 56.287 0.036 0.000 0.873 34 K CB -2.005 30.517 32.500 0.036 0.000 1.547 34 K HN 0.223 nan 8.250 nan 0.000 0.491 35 L N 0.382 121.638 121.223 0.055 0.000 2.129 35 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 35 L C 2.437 179.310 176.870 0.005 0.000 1.087 35 L CA 2.284 57.146 54.840 0.037 0.000 0.757 35 L CB -0.465 41.633 42.059 0.065 0.000 0.896 35 L HN 0.493 nan 8.230 nan 0.000 0.434 36 T N -1.169 113.380 114.554 -0.008 0.000 3.055 36 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 36 T C 0.960 175.655 174.700 -0.007 0.000 1.111 36 T CA 0.299 62.394 62.100 -0.009 0.000 1.118 36 T CB -0.109 68.750 68.868 -0.016 0.000 0.909 36 T HN 0.277 nan 8.240 nan 0.000 0.501 37 E N 2.249 122.444 120.200 -0.008 0.000 2.222 37 E HA 0.172 4.522 4.350 -0.000 0.000 0.312 37 E C -0.359 176.237 176.600 -0.006 0.000 1.263 37 E CA -0.117 56.280 56.400 -0.006 0.000 1.356 37 E CB 0.112 29.809 29.700 -0.005 0.000 1.180 37 E HN 0.203 nan 8.360 nan 0.000 0.494 38 T N -0.399 114.151 114.554 -0.007 0.000 2.821 38 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 38 T C -0.580 174.115 174.700 -0.009 0.000 1.313 38 T CA -0.627 61.467 62.100 -0.011 0.000 1.012 38 T CB 1.737 70.594 68.868 -0.018 0.000 1.298 38 T HN 0.168 nan 8.240 nan 0.000 0.502 39 D N 0.410 120.803 120.400 -0.011 0.000 2.398 39 D HA 0.244 4.884 4.640 -0.000 0.000 0.210 39 D C -0.001 176.291 176.300 -0.014 0.000 1.094 39 D CA 0.122 54.117 54.000 -0.009 0.000 0.839 39 D CB 0.463 41.259 40.800 -0.007 0.000 0.963 39 D HN 0.434 nan 8.370 nan 0.000 0.506 40 Q N 1.110 120.897 119.800 -0.022 0.000 2.278 40 Q HA 0.228 4.568 4.340 -0.000 0.000 0.257 40 Q C -0.271 175.710 176.000 -0.031 0.000 0.928 40 Q CA -0.790 54.994 55.803 -0.031 0.000 0.932 40 Q CB 1.949 30.657 28.738 -0.049 0.000 1.221 40 Q HN 0.090 nan 8.270 nan 0.000 0.434 41 R N 3.644 124.129 120.500 -0.026 0.000 2.584 41 R HA -0.094 4.246 4.340 -0.000 0.000 0.315 41 R C -0.767 175.518 176.300 -0.025 0.000 0.863 41 R CA 0.579 56.668 56.100 -0.019 0.000 1.139 41 R CB -0.058 30.234 30.300 -0.014 0.000 0.880 41 R HN 0.563 nan 8.270 nan 0.000 0.413 42 I N 3.595 124.157 120.570 -0.013 0.000 2.493 42 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 42 I C -0.149 175.969 176.117 0.001 0.000 0.998 42 I CA -0.939 60.355 61.300 -0.010 0.000 1.137 42 I CB 2.246 40.245 38.000 -0.002 0.000 1.310 42 I HN 0.539 nan 8.210 nan 0.000 0.445 43 T N 6.242 120.797 114.554 0.002 0.000 2.841 43 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 43 T C -0.423 174.285 174.700 0.013 0.000 0.991 43 T CA -0.325 61.779 62.100 0.007 0.000 0.966 43 T CB 1.665 70.536 68.868 0.005 0.000 0.962 43 T HN 0.309 nan 8.240 nan 0.000 0.438 44 I N 1.866 122.447 120.570 0.019 0.000 2.498 44 I HA 0.650 4.820 4.170 -0.000 0.000 0.290 44 I C 0.418 176.544 176.117 0.016 0.000 1.032 44 I CA -0.834 60.482 61.300 0.027 0.000 1.073 44 I CB 2.233 40.264 38.000 0.051 0.000 1.251 44 I HN 0.742 nan 8.210 nan 0.000 0.426 45 G N 7.038 115.845 108.800 0.012 0.000 2.605 45 G HA2 0.712 4.672 3.960 -0.000 0.000 0.304 45 G HA3 0.712 4.672 3.960 -0.000 0.000 0.304 45 G C -0.959 173.942 174.900 0.002 0.000 1.333 45 G CA -0.393 44.708 45.100 0.001 0.000 0.973 45 G HN 0.404 nan 8.290 nan 0.000 0.507 46 L N 1.740 122.960 121.223 -0.005 0.000 2.317 46 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 46 L C 0.125 176.987 176.870 -0.013 0.000 1.024 46 L CA -0.990 53.846 54.840 -0.007 0.000 0.810 46 L CB 1.600 43.647 42.059 -0.019 0.000 1.240 46 L HN 0.681 nan 8.230 nan 0.000 0.427 47 N N 1.777 120.472 118.700 -0.009 0.000 2.746 47 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 47 N C -1.146 174.358 175.510 -0.010 0.000 1.055 47 N CA 0.360 53.405 53.050 -0.009 0.000 0.699 47 N CB -1.139 37.340 38.487 -0.014 0.000 0.919 47 N HN 0.398 nan 8.380 nan 0.000 0.548 48 L N -0.002 121.215 121.223 -0.011 0.000 2.334 48 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 48 L C -1.904 174.957 176.870 -0.014 0.000 1.075 48 L CA -1.860 52.971 54.840 -0.015 0.000 0.804 48 L CB 0.987 43.033 42.059 -0.022 0.000 1.174 48 L HN -0.070 nan 8.230 nan 0.000 0.438 49 P HA 0.180 nan 4.420 nan 0.000 0.284 49 P C -1.035 176.259 177.300 -0.010 0.000 1.253 49 P CA -0.485 62.611 63.100 -0.007 0.000 0.800 49 P CB 1.581 33.279 31.700 -0.004 0.000 0.961 50 S N 0.988 116.690 115.700 0.002 0.000 2.532 50 S HA 0.537 5.007 4.470 -0.000 0.000 0.299 50 S C 1.462 176.076 174.600 0.024 0.000 1.105 50 S CA -0.357 57.851 58.200 0.013 0.000 1.018 50 S CB 0.593 63.812 63.200 0.030 0.000 1.021 50 S HN 0.510 nan 8.310 nan 0.000 0.483 51 G N 3.281 112.098 108.800 0.029 0.000 2.422 51 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 51 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 51 G C 0.825 175.744 174.900 0.032 0.000 1.146 51 G CA 0.842 45.959 45.100 0.028 0.000 0.769 51 G HN 0.759 nan 8.290 nan 0.000 0.547 52 E N -0.480 119.747 120.200 0.045 0.000 3.541 52 E HA 0.127 4.477 4.350 -0.000 0.000 0.521 52 E C 0.651 177.274 176.600 0.039 0.000 0.390 52 E CA -0.243 56.183 56.400 0.044 0.000 3.173 52 E CB -0.050 29.685 29.700 0.058 0.000 2.100 52 E HN 0.200 nan 8.360 nan 0.000 0.407 53 M N 1.541 121.167 119.600 0.044 0.000 2.435 53 M HA 0.158 4.638 4.480 -0.000 0.000 0.344 53 M C 0.657 176.979 176.300 0.036 0.000 1.329 53 M CA 0.179 55.500 55.300 0.035 0.000 1.320 53 M CB 0.098 32.718 32.600 0.033 0.000 1.309 53 M HN 0.611 nan 8.290 nan 0.000 0.451 54 G N 4.414 113.231 108.800 0.028 0.000 3.005 54 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 54 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 54 G C 0.216 175.126 174.900 0.017 0.000 1.213 54 G CA 1.906 47.018 45.100 0.021 0.000 0.950 54 G HN 0.712 nan 8.290 nan 0.000 0.723 55 R N -1.232 119.279 120.500 0.019 0.000 2.604 55 R HA 0.685 5.025 4.340 -0.000 0.000 0.270 55 R C -0.745 175.564 176.300 0.016 0.000 1.052 55 R CA -0.875 55.233 56.100 0.012 0.000 0.902 55 R CB 1.425 31.730 30.300 0.009 0.000 1.233 55 R HN 0.412 nan 8.270 nan 0.000 0.455 56 K N 1.218 121.620 120.400 0.003 0.000 2.443 56 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 56 K C -1.438 175.160 176.600 -0.003 0.000 0.972 56 K CA -0.983 55.304 56.287 0.000 0.000 0.833 56 K CB 2.399 34.879 32.500 -0.033 0.000 1.317 56 K HN 0.557 nan 8.250 nan 0.000 0.441 57 D N 1.725 122.129 120.400 0.007 0.000 2.342 57 D HA 0.441 5.081 4.640 -0.000 0.000 0.243 57 D C -1.007 175.297 176.300 0.007 0.000 1.019 57 D CA -0.519 53.489 54.000 0.013 0.000 0.864 57 D CB 2.479 43.297 40.800 0.030 0.000 1.315 57 D HN 0.506 nan 8.370 nan 0.000 0.468 58 L N 1.424 122.651 121.223 0.007 0.000 2.464 58 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 58 L C -1.781 175.100 176.870 0.018 0.000 0.965 58 L CA -0.584 54.259 54.840 0.004 0.000 0.833 58 L CB 1.703 43.748 42.059 -0.024 0.000 1.296 58 L HN 0.341 nan 8.230 nan 0.000 0.405 59 I N 4.161 124.748 120.570 0.029 0.000 2.530 59 I HA 0.491 4.661 4.170 -0.000 0.000 0.297 59 I C -0.720 175.407 176.117 0.016 0.000 1.011 59 I CA -0.616 60.702 61.300 0.030 0.000 1.107 59 I CB 2.028 40.057 38.000 0.048 0.000 1.285 59 I HN 0.478 nan 8.210 nan 0.000 0.436 60 K N 7.131 127.533 120.400 0.003 0.000 2.471 60 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 60 K C -1.346 175.234 176.600 -0.035 0.000 0.938 60 K CA -0.605 55.672 56.287 -0.017 0.000 0.796 60 K CB 2.559 35.051 32.500 -0.014 0.000 1.161 60 K HN 0.467 nan 8.250 nan 0.000 0.425 61 I N 0.618 121.145 120.570 -0.070 0.000 2.436 61 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 61 I C -0.091 175.928 176.117 -0.163 0.000 1.010 61 I CA -0.841 60.398 61.300 -0.102 0.000 1.098 61 I CB 1.881 39.817 38.000 -0.106 0.000 1.266 61 I HN 0.574 nan 8.210 nan 0.000 0.434 62 E N 6.305 126.422 120.200 -0.138 0.000 2.266 62 E HA 0.220 4.570 4.350 -0.000 0.000 0.277 62 E C -0.199 176.288 176.600 -0.189 0.000 1.018 62 E CA -0.390 55.914 56.400 -0.159 0.000 0.840 62 E CB 0.697 30.338 29.700 -0.098 0.000 1.082 62 E HN 0.694 nan 8.360 nan 0.000 0.395 63 N N 2.449 121.006 118.700 -0.238 0.000 2.727 63 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 63 N C -1.369 173.984 175.510 -0.261 0.000 1.048 63 N CA 1.454 54.382 53.050 -0.204 0.000 0.714 63 N CB -0.936 37.499 38.487 -0.087 0.000 0.959 63 N HN 0.494 nan 8.380 nan 0.000 0.544 64 T N 0.246 114.485 114.554 -0.524 0.000 3.041 64 T HA 0.587 4.937 4.350 -0.000 0.000 0.321 64 T C -0.718 173.566 174.700 -0.693 0.000 1.184 64 T CA -0.467 61.389 62.100 -0.407 0.000 1.050 64 T CB 1.252 69.995 68.868 -0.209 0.000 1.159 64 T HN 0.067 nan 8.240 nan 0.000 0.469 65 F N 1.328 121.251 119.950 -0.046 0.000 2.546 65 F HA 0.551 5.078 4.527 0.000 0.000 0.320 65 F C 0.135 175.889 175.800 -0.077 0.000 1.076 65 F CA -1.296 56.672 58.000 -0.054 0.000 0.928 65 F CB 1.263 40.236 39.000 -0.046 0.000 1.189 65 F HN 0.196 nan 8.300 nan 0.000 0.465 66 L N 2.776 124.036 121.223 0.062 0.000 2.433 66 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 66 L C 0.379 177.211 176.870 -0.064 0.000 1.128 66 L CA -0.006 54.789 54.840 -0.074 0.000 0.875 66 L CB 0.608 42.594 42.059 -0.122 0.000 1.171 66 L HN 0.736 nan 8.230 nan 0.000 0.463 67 S N 2.733 118.371 115.700 -0.103 0.000 2.553 67 S HA -0.094 4.376 4.470 -0.000 0.000 0.271 67 S C 1.265 175.820 174.600 -0.075 0.000 1.362 67 S CA -0.237 57.919 58.200 -0.074 0.000 1.010 67 S CB 0.513 63.664 63.200 -0.082 0.000 0.865 67 S HN 0.632 nan 8.310 nan 0.000 0.543 68 E N 1.212 121.387 120.200 -0.042 0.000 2.077 68 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 68 E C 1.048 177.634 176.600 -0.022 0.000 0.989 68 E CA 1.164 57.548 56.400 -0.027 0.000 0.800 68 E CB -0.077 29.614 29.700 -0.015 0.000 0.746 68 E HN 0.536 nan 8.360 nan 0.000 0.452 69 D N 1.081 121.468 120.400 -0.020 0.000 2.091 69 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 69 D C 2.129 178.426 176.300 -0.005 0.000 0.980 69 D CA 0.833 54.837 54.000 0.007 0.000 0.831 69 D CB -0.243 40.572 40.800 0.025 0.000 0.987 69 D HN 0.199 nan 8.370 nan 0.000 0.460 70 Q N 0.507 120.246 119.800 -0.102 0.000 2.118 70 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 70 Q C 2.360 178.214 176.000 -0.243 0.000 0.998 70 Q CA 1.304 56.908 55.803 -0.330 0.000 0.872 70 Q CB -0.234 28.121 28.738 -0.637 0.000 0.925 70 Q HN 0.184 nan 8.270 nan 0.000 0.414 71 V N 1.354 121.184 119.914 -0.141 0.000 2.913 71 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 71 V C 1.430 177.562 176.094 0.064 0.000 1.098 71 V CA 1.528 63.812 62.300 -0.027 0.000 1.121 71 V CB -0.391 31.421 31.823 -0.018 0.000 0.714 71 V HN 0.286 nan 8.190 nan 0.000 0.487 72 D N -0.270 120.167 120.400 0.062 0.000 2.213 72 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 72 D C 2.285 178.669 176.300 0.141 0.000 0.961 72 D CA 0.788 54.837 54.000 0.082 0.000 0.853 72 D CB 0.015 40.847 40.800 0.053 0.000 0.967 72 D HN 0.502 nan 8.370 nan 0.000 0.496 73 Q N 0.283 120.223 119.800 0.233 0.000 2.167 73 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 73 Q C 2.423 178.714 176.000 0.484 0.000 0.970 73 Q CA 0.425 56.458 55.803 0.382 0.000 0.855 73 Q CB 0.113 29.173 28.738 0.537 0.000 0.911 73 Q HN 0.289 nan 8.270 nan 0.000 0.438 74 L N 0.281 121.783 121.223 0.466 0.000 2.012 74 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 74 L C 2.534 179.534 176.870 0.217 0.000 1.073 74 L CA 1.054 56.134 54.840 0.399 0.000 0.748 74 L CB -0.736 41.517 42.059 0.324 0.000 0.891 74 L HN 0.267 nan 8.230 nan 0.000 0.431 75 A N 0.132 123.032 122.820 0.133 0.000 1.896 75 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 75 A C 2.250 179.809 177.584 -0.042 0.000 1.206 75 A CA 2.032 54.090 52.037 0.035 0.000 0.647 75 A CB -0.930 18.080 19.000 0.016 0.000 0.828 75 A HN 0.401 nan 8.150 nan 0.000 0.455 76 L N -2.341 118.824 121.223 -0.097 0.000 1.994 76 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 76 L C 2.717 179.363 176.870 -0.374 0.000 1.071 76 L CA 1.999 56.645 54.840 -0.322 0.000 0.745 76 L CB -0.614 41.176 42.059 -0.448 0.000 0.892 76 L HN 0.587 nan 8.230 nan 0.000 0.431 77 Y N -0.315 119.965 120.300 -0.034 0.000 2.144 77 Y HA 0.049 4.599 4.550 0.000 0.000 0.279 77 Y C 1.618 177.509 175.900 -0.016 0.000 1.099 77 Y CA 0.694 58.773 58.100 -0.036 0.000 1.087 77 Y CB -0.448 37.964 38.460 -0.080 0.000 1.007 77 Y HN 0.026 nan 8.280 nan 0.000 0.482 78 A N 1.599 124.531 122.820 0.187 0.000 2.937 78 A HA 0.312 4.632 4.320 -0.000 0.000 0.338 78 A C -2.064 175.572 177.584 0.087 0.000 1.273 78 A CA -1.316 50.793 52.037 0.119 0.000 0.937 78 A CB -0.430 18.645 19.000 0.125 0.000 1.133 78 A HN 0.185 nan 8.150 nan 0.000 0.491 79 P HA -0.084 nan 4.420 nan 0.000 0.251 79 P C 0.343 177.650 177.300 0.012 0.000 1.251 79 P CA 0.865 63.973 63.100 0.013 0.000 0.763 79 P CB 0.363 32.047 31.700 -0.027 0.000 1.067 80 Q N -1.228 118.591 119.800 0.031 0.000 2.288 80 Q HA 0.228 4.568 4.340 -0.000 0.000 0.256 80 Q C 0.894 176.910 176.000 0.025 0.000 0.835 80 Q CA -0.194 55.616 55.803 0.011 0.000 0.958 80 Q CB 0.505 29.266 28.738 0.037 0.000 1.125 80 Q HN 0.139 nan 8.270 nan 0.000 0.513 81 A N 1.708 124.582 122.820 0.090 0.000 2.555 81 A HA 0.167 4.487 4.320 -0.000 0.000 0.233 81 A C -0.001 177.644 177.584 0.103 0.000 1.060 81 A CA 0.730 52.850 52.037 0.138 0.000 0.759 81 A CB 0.215 19.300 19.000 0.142 0.000 0.995 81 A HN 0.060 nan 8.150 nan 0.000 0.506 82 T N 2.073 116.727 114.554 0.167 0.000 2.809 82 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 82 T C -0.527 174.250 174.700 0.129 0.000 0.992 82 T CA -0.339 61.840 62.100 0.132 0.000 0.957 82 T CB 1.172 70.152 68.868 0.187 0.000 0.942 82 T HN 0.466 nan 8.240 nan 0.000 0.439 83 V N 4.630 124.598 119.914 0.091 0.000 2.350 83 V HA 0.403 4.523 4.120 -0.000 0.000 0.276 83 V C -0.095 176.044 176.094 0.075 0.000 1.028 83 V CA -0.927 61.421 62.300 0.080 0.000 0.860 83 V CB 0.754 32.616 31.823 0.065 0.000 0.990 83 V HN 0.750 nan 8.190 nan 0.000 0.453 84 N N 3.935 122.680 118.700 0.076 0.000 2.400 84 N HA 0.535 5.275 4.740 -0.000 0.000 0.288 84 N C -0.358 175.208 175.510 0.093 0.000 1.024 84 N CA -0.587 52.509 53.050 0.076 0.000 0.894 84 N CB 1.556 40.084 38.487 0.069 0.000 1.173 84 N HN 0.544 nan 8.380 nan 0.000 0.487 85 R N 1.761 122.329 120.500 0.114 0.000 2.486 85 R HA 0.616 4.956 4.340 -0.000 0.000 0.286 85 R C -0.465 175.933 176.300 0.164 0.000 0.999 85 R CA -0.536 55.682 56.100 0.197 0.000 0.993 85 R CB 1.213 31.617 30.300 0.174 0.000 1.084 85 R HN 0.489 nan 8.270 nan 0.000 0.487 86 I N 0.819 121.526 120.570 0.228 0.000 2.686 86 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 86 I C -1.297 174.907 176.117 0.145 0.000 1.114 86 I CA -0.765 60.611 61.300 0.126 0.000 1.038 86 I CB 2.579 40.608 38.000 0.048 0.000 1.238 86 I HN 0.513 nan 8.210 nan 0.000 0.420 87 D N 4.616 125.056 120.400 0.067 0.000 2.470 87 D HA 0.260 4.900 4.640 -0.000 0.000 0.233 87 D C -0.426 175.873 176.300 -0.002 0.000 1.372 87 D CA -0.030 53.993 54.000 0.038 0.000 0.994 87 D CB 0.728 41.557 40.800 0.047 0.000 1.377 87 D HN 0.545 nan 8.370 nan 0.000 0.586 88 N N 3.673 122.317 118.700 -0.092 0.000 2.816 88 N HA -0.254 4.486 4.740 -0.000 0.000 0.247 88 N C -0.786 174.802 175.510 0.130 0.000 1.100 88 N CA 1.111 54.145 53.050 -0.027 0.000 0.687 88 N CB -1.872 36.657 38.487 0.070 0.000 1.003 88 N HN 0.624 nan 8.380 nan 0.000 0.554 89 Y N -2.660 117.660 120.300 0.032 0.000 4.177 89 Y HA -0.302 4.248 4.550 -0.000 0.000 0.227 89 Y C 0.363 176.280 175.900 0.028 0.000 1.154 89 Y CA 1.328 59.443 58.100 0.026 0.000 1.887 89 Y CB -1.732 36.739 38.460 0.017 0.000 1.594 89 Y HN 0.434 nan 8.280 nan 0.000 0.668 90 E N -0.436 119.836 120.200 0.120 0.000 2.238 90 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 90 E C -0.513 176.130 176.600 0.071 0.000 0.887 90 E CA -0.997 55.459 56.400 0.092 0.000 0.769 90 E CB 2.156 31.902 29.700 0.078 0.000 1.187 90 E HN -0.048 nan 8.360 nan 0.000 0.416 91 V N 4.466 124.419 119.914 0.065 0.000 2.054 91 V HA -0.051 4.069 4.120 -0.000 0.000 0.243 91 V C 1.285 177.409 176.094 0.050 0.000 1.480 91 V CA 0.346 62.682 62.300 0.060 0.000 1.440 91 V CB -0.187 31.670 31.823 0.056 0.000 1.489 91 V HN 0.625 nan 8.190 nan 0.000 0.502 92 V N 2.562 122.506 119.914 0.049 0.000 2.469 92 V HA -0.044 4.076 4.120 -0.000 0.000 0.251 92 V C 1.301 177.408 176.094 0.022 0.000 1.064 92 V CA 1.829 64.147 62.300 0.030 0.000 1.066 92 V CB -0.622 31.215 31.823 0.023 0.000 0.667 92 V HN 0.810 nan 8.190 nan 0.000 0.461 93 G N -0.834 107.985 108.800 0.033 0.000 2.759 93 G HA2 0.560 4.520 3.960 -0.000 0.000 0.297 93 G HA3 0.560 4.520 3.960 -0.000 0.000 0.297 93 G C -1.331 173.593 174.900 0.039 0.000 1.434 93 G CA -0.585 44.530 45.100 0.025 0.000 0.980 93 G HN 0.030 nan 8.290 nan 0.000 0.531 94 K N 1.224 121.643 120.400 0.032 0.000 2.559 94 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 94 K C -0.298 176.320 176.600 0.029 0.000 0.958 94 K CA -0.481 55.829 56.287 0.038 0.000 0.901 94 K CB 1.073 33.596 32.500 0.038 0.000 1.124 94 K HN 0.589 nan 8.250 nan 0.000 0.437 95 S N 3.027 118.748 115.700 0.034 0.000 2.549 95 S HA 0.588 5.058 4.470 -0.000 0.000 0.297 95 S C -0.431 174.187 174.600 0.029 0.000 1.115 95 S CA -1.051 57.165 58.200 0.026 0.000 1.059 95 S CB 1.977 65.192 63.200 0.024 0.000 1.046 95 S HN 0.536 nan 8.310 nan 0.000 0.506 96 R N 1.401 121.912 120.500 0.018 0.000 2.621 96 R HA 0.545 4.885 4.340 -0.000 0.000 0.292 96 R C -2.742 173.568 176.300 0.017 0.000 0.969 96 R CA -1.865 54.243 56.100 0.014 0.000 0.887 96 R CB 1.332 31.628 30.300 -0.007 0.000 1.180 96 R HN 0.511 nan 8.270 nan 0.000 0.450 97 P HA 0.086 nan 4.420 nan 0.000 0.271 97 P C -0.860 176.449 177.300 0.015 0.000 1.216 97 P CA -0.195 62.924 63.100 0.031 0.000 0.776 97 P CB 1.489 33.224 31.700 0.058 0.000 0.881 98 S N 2.008 117.715 115.700 0.012 0.000 2.521 98 S HA 0.368 4.838 4.470 -0.000 0.000 0.295 98 S C -0.086 174.515 174.600 0.002 0.000 1.098 98 S CA -0.780 57.421 58.200 0.002 0.000 0.999 98 S CB 0.558 63.759 63.200 0.001 0.000 1.034 98 S HN 0.363 nan 8.310 nan 0.000 0.483 99 L N 5.841 127.058 121.223 -0.010 0.000 2.615 99 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 99 L C -1.599 175.270 176.870 -0.001 0.000 1.183 99 L CA -0.982 53.849 54.840 -0.015 0.000 0.933 99 L CB 0.151 42.193 42.059 -0.028 0.000 1.199 99 L HN 0.526 nan 8.230 nan 0.000 0.487 100 P HA 0.128 nan 4.420 nan 0.000 0.302 100 P C 0.064 177.374 177.300 0.017 0.000 1.301 100 P CA -0.324 62.785 63.100 0.016 0.000 0.745 100 P CB 0.716 32.432 31.700 0.027 0.000 1.331 101 E N -1.009 119.204 120.200 0.021 0.000 2.162 101 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 101 E C 0.594 177.217 176.600 0.038 0.000 0.953 101 E CA 0.379 56.793 56.400 0.023 0.000 0.849 101 E CB 0.209 29.917 29.700 0.015 0.000 0.810 101 E HN 0.403 nan 8.360 nan 0.000 0.470 102 R N 0.866 121.394 120.500 0.046 0.000 2.604 102 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 102 R C -1.314 175.040 176.300 0.089 0.000 1.020 102 R CA -0.633 55.510 56.100 0.073 0.000 0.899 102 R CB 0.918 31.248 30.300 0.051 0.000 1.205 102 R HN -0.122 nan 8.270 nan 0.000 0.450 103 I N 2.369 123.023 120.570 0.139 0.000 2.330 103 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 103 I C -0.716 175.521 176.117 0.200 0.000 1.001 103 I CA -0.938 60.452 61.300 0.151 0.000 1.193 103 I CB 1.515 39.597 38.000 0.136 0.000 1.345 103 I HN 0.474 nan 8.210 nan 0.000 0.461 104 D N 5.980 126.468 120.400 0.147 0.000 2.193 104 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 104 D C 0.728 177.116 176.300 0.147 0.000 1.034 104 D CA -0.148 53.934 54.000 0.137 0.000 0.902 104 D CB 0.908 41.761 40.800 0.089 0.000 1.182 104 D HN 0.718 nan 8.370 nan 0.000 0.436 105 N N 0.410 119.202 118.700 0.153 0.000 2.651 105 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 105 N C 0.628 176.222 175.510 0.141 0.000 1.054 105 N CA 1.067 54.203 53.050 0.143 0.000 0.765 105 N CB -1.473 37.076 38.487 0.103 0.000 0.988 105 N HN 0.320 nan 8.380 nan 0.000 0.543 106 V N -4.468 115.543 119.914 0.163 0.000 3.473 106 V HA 0.356 4.476 4.120 -0.000 0.000 0.253 106 V C 1.078 177.253 176.094 0.135 0.000 1.340 106 V CA -0.182 62.201 62.300 0.139 0.000 1.103 106 V CB 0.238 32.152 31.823 0.151 0.000 0.881 106 V HN 0.150 nan 8.190 nan 0.000 0.451 107 L N 1.337 122.655 121.223 0.159 0.000 2.399 107 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 107 L C -0.538 176.470 176.870 0.230 0.000 1.089 107 L CA -0.697 54.189 54.840 0.077 0.000 0.802 107 L CB 1.808 43.744 42.059 -0.205 0.000 1.180 107 L HN -0.004 nan 8.230 nan 0.000 0.454 108 V N 1.191 121.196 119.914 0.153 0.000 2.350 108 V HA 0.110 4.230 4.120 -0.000 0.000 0.285 108 V C 0.014 176.274 176.094 0.277 0.000 1.014 108 V CA -0.718 61.724 62.300 0.237 0.000 0.831 108 V CB 1.649 33.559 31.823 0.146 0.000 1.000 108 V HN 0.918 nan 8.190 nan 0.000 0.433 109 C N 9.437 129.018 119.300 0.470 0.000 2.592 109 C HA 0.160 4.620 4.460 -0.000 0.000 0.408 109 C C -0.084 174.995 174.990 0.148 0.000 1.436 109 C CA -0.695 58.570 59.018 0.412 0.000 1.595 109 C CB 0.173 28.082 27.740 0.282 0.000 2.487 109 C HN 0.815 nan 8.230 nan 0.000 0.610 110 P HA -0.075 nan 4.420 nan 0.000 0.226 110 P C 0.087 177.293 177.300 -0.156 0.000 1.153 110 P CA 0.955 63.823 63.100 -0.386 0.000 0.777 110 P CB -0.272 30.942 31.700 -0.811 0.000 0.794 111 N N 0.642 119.366 118.700 0.040 0.000 2.405 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.260 111 N C 1.222 176.909 175.510 0.295 0.000 1.152 111 N CA 0.156 53.364 53.050 0.264 0.000 0.948 111 N CB 0.399 39.139 38.487 0.422 0.000 1.111 111 N HN -0.143 nan 8.380 nan 0.000 0.485 112 S N 3.406 119.222 115.700 0.194 0.000 2.399 112 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 112 S C 1.289 176.011 174.600 0.203 0.000 1.022 112 S CA 1.167 59.450 58.200 0.139 0.000 0.983 112 S CB -0.320 62.903 63.200 0.038 0.000 0.803 112 S HN 0.666 nan 8.310 nan 0.000 0.480 113 N N 0.237 119.035 118.700 0.165 0.000 2.370 113 N HA 0.176 4.916 4.740 -0.000 0.000 0.198 113 N C -0.274 175.300 175.510 0.107 0.000 1.156 113 N CA -0.140 52.983 53.050 0.123 0.000 0.839 113 N CB -0.357 38.181 38.487 0.085 0.000 0.989 113 N HN 0.469 nan 8.380 nan 0.000 0.468 114 C N 0.022 119.390 119.300 0.113 0.000 2.644 114 C HA 0.202 4.662 4.460 -0.000 0.000 0.417 114 C C 2.136 177.055 174.990 -0.119 0.000 1.304 114 C CA -0.664 58.337 59.018 -0.028 0.000 2.035 114 C CB -0.778 26.878 27.740 -0.140 0.000 2.673 114 C HN 0.479 nan 8.230 nan 0.000 0.602 115 I N 3.865 124.345 120.570 -0.150 0.000 2.830 115 I HA -0.056 4.114 4.170 -0.000 0.000 0.263 115 I C 2.458 178.395 176.117 -0.300 0.000 1.230 115 I CA 1.464 62.651 61.300 -0.188 0.000 1.480 115 I CB -0.189 37.698 38.000 -0.189 0.000 1.095 115 I HN 0.858 nan 8.210 nan 0.000 0.455 116 S N 0.011 115.451 115.700 -0.433 0.000 2.374 116 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 116 S C 2.157 176.569 174.600 -0.314 0.000 1.037 116 S CA 1.860 59.776 58.200 -0.472 0.000 1.024 116 S CB -0.406 62.523 63.200 -0.453 0.000 0.861 116 S HN 0.593 nan 8.310 nan 0.000 0.456 117 H N 0.602 119.636 119.070 -0.060 0.000 2.343 117 H HA 0.259 4.815 4.556 0.000 0.000 0.303 117 H C 2.577 177.882 175.328 -0.038 0.000 1.068 117 H CA 1.319 57.349 56.048 -0.030 0.000 1.359 117 H CB -1.080 28.676 29.762 -0.011 0.000 1.402 117 H HN 0.546 nan 8.280 nan 0.000 0.515 118 A N 1.406 124.264 122.820 0.063 0.000 1.929 118 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 118 A C 1.143 178.714 177.584 -0.022 0.000 1.176 118 A CA 0.670 52.718 52.037 0.019 0.000 0.628 118 A CB 0.146 19.151 19.000 0.008 0.000 0.816 118 A HN 0.194 nan 8.150 nan 0.000 0.444 119 E N -0.286 119.872 120.200 -0.069 0.000 2.232 119 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 119 E C -2.440 174.114 176.600 -0.077 0.000 1.001 119 E CA -2.212 54.139 56.400 -0.083 0.000 0.870 119 E CB 0.295 29.913 29.700 -0.136 0.000 1.175 119 E HN 0.077 nan 8.360 nan 0.000 0.407 120 P HA 0.054 nan 4.420 nan 0.000 0.226 120 P C -0.252 177.025 177.300 -0.037 0.000 1.783 120 P CA 0.117 63.196 63.100 -0.035 0.000 0.980 120 P CB -0.358 31.330 31.700 -0.019 0.000 1.967 121 V N -2.577 117.301 119.914 -0.060 0.000 3.126 121 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 121 V C -0.044 176.062 176.094 0.020 0.000 1.138 121 V CA -1.092 61.190 62.300 -0.030 0.000 1.034 121 V CB 1.812 33.568 31.823 -0.112 0.000 1.075 121 V HN 0.004 nan 8.190 nan 0.000 0.442 122 S N 1.743 117.491 115.700 0.080 0.000 2.489 122 S HA 0.569 5.039 4.470 -0.000 0.000 0.291 122 S C 0.248 174.943 174.600 0.159 0.000 1.151 122 S CA -0.197 58.064 58.200 0.101 0.000 1.082 122 S CB 1.233 64.488 63.200 0.092 0.000 1.019 122 S HN 1.361 nan 8.310 nan 0.000 0.492 123 S N 2.338 118.132 115.700 0.157 0.000 2.573 123 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 123 S C 0.038 174.718 174.600 0.133 0.000 1.346 123 S CA -0.521 57.782 58.200 0.171 0.000 1.034 123 S CB 0.850 64.222 63.200 0.286 0.000 0.879 123 S HN 0.669 nan 8.310 nan 0.000 0.528 124 S N 1.479 117.145 115.700 -0.056 0.000 2.566 124 S HA 0.689 5.159 4.470 -0.000 0.000 0.273 124 S C -1.757 172.704 174.600 -0.231 0.000 1.157 124 S CA -0.851 57.333 58.200 -0.028 0.000 0.938 124 S CB 0.275 63.434 63.200 -0.069 0.000 1.087 124 S HN 0.598 nan 8.310 nan 0.000 0.474 125 F N 2.057 122.020 119.950 0.023 0.000 2.576 125 F HA 0.792 5.319 4.527 -0.000 0.000 0.313 125 F C 0.442 176.250 175.800 0.013 0.000 1.078 125 F CA -0.660 57.358 58.000 0.031 0.000 0.921 125 F CB 2.159 41.201 39.000 0.071 0.000 1.232 125 F HN 0.779 nan 8.300 nan 0.000 0.459 126 A N 2.101 125.030 122.820 0.181 0.000 2.301 126 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 126 A C -0.871 176.785 177.584 0.120 0.000 1.185 126 A CA -0.580 51.515 52.037 0.098 0.000 0.830 126 A CB 0.592 19.614 19.000 0.038 0.000 1.112 126 A HN 0.555 nan 8.150 nan 0.000 0.508 127 V N 3.134 123.097 119.914 0.081 0.000 2.481 127 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 127 V C 0.436 176.552 176.094 0.037 0.000 1.042 127 V CA -0.403 61.932 62.300 0.058 0.000 0.928 127 V CB 1.329 33.172 31.823 0.033 0.000 0.986 127 V HN 0.904 nan 8.190 nan 0.000 0.462 128 R N 4.080 124.601 120.500 0.035 0.000 2.531 128 R HA 0.311 4.651 4.340 -0.000 0.000 0.293 128 R C -0.729 175.585 176.300 0.024 0.000 1.124 128 R CA -0.675 55.440 56.100 0.025 0.000 0.945 128 R CB 1.233 31.550 30.300 0.029 0.000 1.195 128 R HN 0.821 nan 8.270 nan 0.000 0.433 129 K N 4.994 125.400 120.400 0.010 0.000 2.338 129 K HA 0.210 4.530 4.320 -0.000 0.000 0.290 129 K C -0.000 176.609 176.600 0.015 0.000 1.069 129 K CA -0.337 55.953 56.287 0.005 0.000 0.941 129 K CB 1.468 33.964 32.500 -0.008 0.000 1.023 129 K HN 0.393 nan 8.250 nan 0.000 0.477 130 R N 1.351 121.868 120.500 0.028 0.000 1.664 130 R HA 0.231 4.571 4.340 -0.000 0.000 0.112 130 R C 1.271 177.583 176.300 0.020 0.000 0.720 130 R CA 0.301 56.416 56.100 0.025 0.000 1.864 130 R CB -0.006 30.313 30.300 0.032 0.000 1.040 130 R HN 0.727 nan 8.270 nan 0.000 0.700 131 A N -0.415 122.418 122.820 0.021 0.000 2.192 131 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 131 A C 1.356 178.954 177.584 0.023 0.000 1.220 131 A CA 0.200 52.247 52.037 0.017 0.000 0.900 131 A CB 0.027 19.035 19.000 0.012 0.000 0.937 131 A HN 0.635 nan 8.150 nan 0.000 0.487 132 N N -0.192 118.526 118.700 0.030 0.000 2.503 132 N HA 0.023 4.763 4.740 -0.000 0.000 0.210 132 N C -0.794 174.752 175.510 0.060 0.000 1.077 132 N CA 1.293 54.363 53.050 0.034 0.000 0.855 132 N CB 0.821 39.320 38.487 0.021 0.000 1.323 132 N HN 0.503 nan 8.380 nan 0.000 0.452 133 D N -0.647 119.804 120.400 0.084 0.000 2.768 133 D HA 0.324 4.964 4.640 -0.000 0.000 0.327 133 D C -0.686 175.731 176.300 0.195 0.000 1.302 133 D CA -0.550 53.564 54.000 0.189 0.000 0.897 133 D CB 0.792 41.646 40.800 0.090 0.000 1.420 133 D HN -0.025 nan 8.370 nan 0.000 0.494 134 I N 0.200 121.021 120.570 0.418 0.000 2.385 134 I HA 0.575 4.745 4.170 -0.000 0.000 0.294 134 I C -0.028 176.229 176.117 0.233 0.000 0.988 134 I CA -1.005 60.428 61.300 0.222 0.000 1.265 134 I CB 1.520 39.494 38.000 -0.043 0.000 1.388 134 I HN 0.540 nan 8.210 nan 0.000 0.480 135 A N 7.789 130.682 122.820 0.122 0.000 2.271 135 A HA 0.750 5.070 4.320 -0.000 0.000 0.317 135 A C -0.680 176.973 177.584 0.115 0.000 1.245 135 A CA -0.485 51.613 52.037 0.102 0.000 0.857 135 A CB 0.489 19.526 19.000 0.062 0.000 1.175 135 A HN 0.672 nan 8.150 nan 0.000 0.512 136 L N 2.355 123.673 121.223 0.159 0.000 2.307 136 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 136 L C 0.250 177.331 176.870 0.352 0.000 1.023 136 L CA -0.487 54.489 54.840 0.226 0.000 0.810 136 L CB 1.806 43.922 42.059 0.095 0.000 1.231 136 L HN 0.697 nan 8.230 nan 0.000 0.423 137 K N 2.444 123.045 120.400 0.335 0.000 2.307 137 K HA 0.306 4.626 4.320 -0.000 0.000 0.263 137 K C -0.927 175.767 176.600 0.157 0.000 0.973 137 K CA -0.564 55.849 56.287 0.211 0.000 0.846 137 K CB 1.594 34.128 32.500 0.058 0.000 1.100 137 K HN 0.656 nan 8.250 nan 0.000 0.438 138 C N 5.371 124.705 119.300 0.058 0.000 2.627 138 C HA 0.081 4.541 4.460 -0.000 0.000 0.404 138 C C 1.839 176.650 174.990 -0.298 0.000 1.340 138 C CA -0.057 58.740 59.018 -0.367 0.000 1.758 138 C CB -0.473 27.216 27.740 -0.086 0.000 2.501 138 C HN 1.067 nan 8.230 nan 0.000 0.588 139 K N 3.652 123.774 120.400 -0.464 0.000 2.152 139 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 139 K C 0.719 176.988 176.600 -0.552 0.000 1.048 139 K CA 2.060 58.048 56.287 -0.498 0.000 0.933 139 K CB -0.108 32.000 32.500 -0.654 0.000 0.721 139 K HN 0.874 nan 8.250 nan 0.000 0.447 140 Y N 0.451 120.655 120.300 -0.160 0.000 2.170 140 Y HA -0.129 4.421 4.550 0.000 0.000 0.280 140 Y C 2.831 178.684 175.900 -0.079 0.000 1.097 140 Y CA 1.023 59.056 58.100 -0.112 0.000 1.087 140 Y CB -0.926 37.457 38.460 -0.128 0.000 1.016 140 Y HN 0.314 nan 8.280 nan 0.000 0.485 141 C N -0.383 118.979 119.300 0.103 0.000 2.448 141 C HA 0.031 4.491 4.460 -0.000 0.000 0.280 141 C C 1.166 176.160 174.990 0.007 0.000 1.398 141 C CA 0.405 59.462 59.018 0.065 0.000 1.774 141 C CB -1.108 26.695 27.740 0.105 0.000 1.888 141 C HN 0.710 nan 8.230 nan 0.000 0.519 142 E N -0.310 119.868 120.200 -0.036 0.000 3.916 142 E HA -0.204 4.146 4.350 -0.000 0.000 0.331 142 E C -0.367 176.174 176.600 -0.098 0.000 0.729 142 E CA 1.016 57.377 56.400 -0.066 0.000 1.222 142 E CB -1.361 28.307 29.700 -0.053 0.000 1.633 142 E HN 0.795 nan 8.360 nan 0.000 0.437 143 K N 1.440 121.761 120.400 -0.132 0.000 2.185 143 K HA 0.371 4.691 4.320 -0.000 0.000 0.271 143 K C 0.136 176.424 176.600 -0.520 0.000 1.013 143 K CA -0.094 55.986 56.287 -0.345 0.000 0.943 143 K CB 1.219 33.435 32.500 -0.472 0.000 0.998 143 K HN 0.078 nan 8.250 nan 0.000 0.468 144 E N 2.607 122.473 120.200 -0.556 0.000 2.166 144 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 144 E C -1.357 174.923 176.600 -0.534 0.000 0.941 144 E CA -0.583 55.591 56.400 -0.376 0.000 0.784 144 E CB 0.715 30.320 29.700 -0.158 0.000 1.115 144 E HN 0.324 nan 8.360 nan 0.000 0.399 145 F N 0.986 120.985 119.950 0.082 0.000 2.611 145 F HA 0.347 4.874 4.527 0.000 0.000 0.324 145 F C 0.355 176.161 175.800 0.010 0.000 1.061 145 F CA -1.132 56.894 58.000 0.043 0.000 0.954 145 F CB 1.912 40.945 39.000 0.054 0.000 1.301 145 F HN 0.237 nan 8.300 nan 0.000 0.482 146 S N -0.213 115.588 115.700 0.168 0.000 2.489 146 S HA 0.125 4.595 4.470 -0.000 0.000 0.277 146 S C 0.963 175.518 174.600 -0.075 0.000 1.230 146 S CA -0.461 57.745 58.200 0.011 0.000 1.053 146 S CB -0.061 63.096 63.200 -0.071 0.000 0.955 146 S HN 0.768 nan 8.310 nan 0.000 0.488 147 H N 4.021 123.083 119.070 -0.014 0.000 2.520 147 H HA -0.085 4.471 4.556 -0.000 0.000 0.295 147 H C 1.221 176.494 175.328 -0.092 0.000 1.096 147 H CA 2.285 58.283 56.048 -0.083 0.000 1.249 147 H CB -0.515 29.180 29.762 -0.111 0.000 1.365 147 H HN 0.650 nan 8.280 nan 0.000 0.556 148 N N -0.120 118.210 118.700 -0.617 0.000 2.270 148 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 148 N C 1.484 176.891 175.510 -0.173 0.000 1.016 148 N CA 1.285 54.106 53.050 -0.381 0.000 0.870 148 N CB 0.160 38.417 38.487 -0.384 0.000 0.979 148 N HN 0.236 nan 8.380 nan 0.000 0.431 149 V N -0.387 119.442 119.914 -0.142 0.000 2.599 149 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 149 V C 2.031 178.042 176.094 -0.139 0.000 1.046 149 V CA 0.794 63.033 62.300 -0.102 0.000 1.065 149 V CB -0.131 31.663 31.823 -0.048 0.000 0.703 149 V HN 0.093 nan 8.190 nan 0.000 0.464 150 V N 0.098 119.919 119.914 -0.155 0.000 2.270 150 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 150 V C 2.233 178.235 176.094 -0.154 0.000 1.043 150 V CA 1.793 63.964 62.300 -0.215 0.000 1.014 150 V CB -0.447 31.199 31.823 -0.295 0.000 0.645 150 V HN 0.416 nan 8.190 nan 0.000 0.447 151 L N -0.015 121.139 121.223 -0.114 0.000 2.465 151 L HA 0.104 4.444 4.340 -0.000 0.000 0.224 151 L C 1.225 178.083 176.870 -0.021 0.000 1.145 151 L CA 0.416 55.219 54.840 -0.061 0.000 0.834 151 L CB -0.588 41.428 42.059 -0.072 0.000 0.944 151 L HN 0.334 nan 8.230 nan 0.000 0.451 152 A N 1.406 124.200 122.820 -0.044 0.000 2.327 152 A HA 0.321 4.641 4.320 -0.000 0.000 0.283 152 A C 0.342 177.909 177.584 -0.028 0.000 1.127 152 A CA -0.623 51.397 52.037 -0.030 0.000 0.810 152 A CB 0.254 19.229 19.000 -0.042 0.000 1.066 152 A HN 0.408 nan 8.150 nan 0.000 0.492 153 N N 0.000 118.692 118.700 -0.013 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 153 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667