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 1mn7_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPWF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRSIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.077 176.094 -0.029 0.000 1.182 6 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 6 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 7 N N 1.102 119.746 118.700 -0.094 0.000 2.467 7 N HA 0.020 4.761 4.740 0.002 0.000 0.184 7 N C 0.967 176.396 175.510 -0.135 0.000 1.106 7 N CA 0.650 53.583 53.050 -0.195 0.000 0.892 7 N CB 0.110 38.308 38.487 -0.483 0.000 0.969 7 N HN 0.627 nan 8.380 nan 0.000 0.454 8 K N 0.846 121.201 120.400 -0.075 0.000 2.410 8 K HA 0.094 4.415 4.320 0.002 0.000 0.200 8 K C 0.334 176.926 176.600 -0.012 0.000 1.023 8 K CA -0.167 56.095 56.287 -0.041 0.000 1.149 8 K CB 0.583 33.058 32.500 -0.041 0.000 0.859 8 K HN 0.212 nan 8.250 nan 0.000 0.514 9 E N 2.327 122.526 120.200 -0.001 0.000 2.452 9 E HA -0.039 4.312 4.350 0.002 0.000 0.261 9 E C -0.688 175.908 176.600 -0.007 0.000 0.987 9 E CA 0.268 56.669 56.400 0.001 0.000 0.926 9 E CB 0.564 30.270 29.700 0.011 0.000 0.934 9 E HN 0.113 nan 8.360 nan 0.000 0.452 10 R N 2.423 122.913 120.500 -0.017 0.000 2.686 10 R HA 0.379 4.720 4.340 0.002 0.000 0.286 10 R C -0.702 175.580 176.300 -0.031 0.000 0.969 10 R CA -0.752 55.331 56.100 -0.029 0.000 0.898 10 R CB 2.261 32.546 30.300 -0.026 0.000 1.183 10 R HN 0.425 nan 8.270 nan 0.000 0.456 11 T N 1.437 115.957 114.554 -0.055 0.000 2.907 11 T HA 0.514 4.865 4.350 0.002 0.000 0.292 11 T C -1.583 173.113 174.700 -0.006 0.000 1.043 11 T CA -0.591 61.486 62.100 -0.037 0.000 1.003 11 T CB 0.918 69.714 68.868 -0.120 0.000 1.084 11 T HN 0.381 nan 8.240 nan 0.000 0.483 12 F N 5.738 125.636 119.950 -0.086 0.000 2.415 12 F HA 0.684 5.213 4.527 0.002 0.000 0.348 12 F C -1.427 174.293 175.800 -0.134 0.000 1.119 12 F CA -0.983 56.957 58.000 -0.100 0.000 1.069 12 F CB 0.572 39.535 39.000 -0.060 0.000 1.124 12 F HN 0.280 nan 8.300 nan 0.000 0.472 13 L N 5.210 125.750 121.223 -1.138 0.000 2.319 13 L HA 0.852 5.193 4.340 0.002 0.000 0.267 13 L C -0.707 175.384 176.870 -1.298 0.000 1.011 13 L CA -1.173 53.127 54.840 -0.900 0.000 0.818 13 L CB 1.236 43.001 42.059 -0.490 0.000 1.316 13 L HN 0.787 nan 8.230 nan 0.000 0.432 14 A N 1.311 123.697 122.820 -0.725 0.000 2.456 14 A HA 0.590 4.912 4.320 0.002 0.000 0.288 14 A C -1.060 176.396 177.584 -0.214 0.000 1.042 14 A CA -0.418 51.285 52.037 -0.556 0.000 0.738 14 A CB 1.344 19.987 19.000 -0.594 0.000 1.266 14 A HN 0.302 nan 8.150 nan 0.000 0.407 15 V N 5.321 125.153 119.914 -0.136 0.000 2.387 15 V HA 0.115 4.237 4.120 0.002 0.000 0.260 15 V C 0.505 176.594 176.094 -0.008 0.000 1.054 15 V CA -0.382 61.896 62.300 -0.037 0.000 0.967 15 V CB 0.280 32.090 31.823 -0.021 0.000 1.036 15 V HN 0.837 nan 8.190 nan 0.000 0.481 16 K N 6.523 126.952 120.400 0.049 0.000 2.285 16 K HA 0.068 4.390 4.320 0.002 0.000 0.255 16 K C -1.456 175.166 176.600 0.038 0.000 1.000 16 K CA -1.399 54.946 56.287 0.097 0.000 0.887 16 K CB 0.019 32.662 32.500 0.239 0.000 0.997 16 K HN 0.222 nan 8.250 nan 0.000 0.510 17 P HA -0.170 nan 4.420 nan 0.000 0.216 17 P C 0.660 177.959 177.300 -0.000 0.000 1.150 17 P CA 1.422 64.416 63.100 -0.176 0.000 0.837 17 P CB 0.091 31.442 31.700 -0.582 0.000 0.786 18 D N -0.980 119.557 120.400 0.229 0.000 2.178 18 D HA -0.087 4.555 4.640 0.002 0.000 0.202 18 D C 2.131 178.499 176.300 0.114 0.000 0.974 18 D CA 1.551 55.709 54.000 0.263 0.000 0.841 18 D CB -1.481 39.536 40.800 0.361 0.000 0.953 18 D HN 0.154 nan 8.370 nan 0.000 0.478 19 G N 0.821 109.674 108.800 0.089 0.000 2.403 19 G HA2 -0.114 3.847 3.960 0.002 0.000 0.216 19 G HA3 -0.114 3.847 3.960 0.002 0.000 0.216 19 G C 1.868 176.761 174.900 -0.011 0.000 1.154 19 G CA 0.792 45.904 45.100 0.021 0.000 0.784 19 G HN 0.286 nan 8.290 nan 0.000 0.538 20 V N 1.528 121.441 119.914 -0.002 0.000 2.358 20 V HA -0.062 4.060 4.120 0.002 0.000 0.246 20 V C 3.289 179.375 176.094 -0.013 0.000 1.047 20 V CA 1.854 64.146 62.300 -0.014 0.000 1.035 20 V CB -0.731 31.082 31.823 -0.016 0.000 0.658 20 V HN 0.431 nan 8.190 nan 0.000 0.452 21 A N -0.312 122.508 122.820 -0.001 0.000 2.019 21 A HA -0.169 4.152 4.320 0.002 0.000 0.219 21 A C 2.259 179.843 177.584 -0.000 0.000 1.164 21 A CA 1.312 53.352 52.037 0.005 0.000 0.644 21 A CB -0.419 18.596 19.000 0.024 0.000 0.805 21 A HN 0.487 nan 8.150 nan 0.000 0.449 22 R N -1.233 119.262 120.500 -0.010 0.000 2.317 22 R HA 0.165 4.507 4.340 0.002 0.000 0.208 22 R C 0.975 177.240 176.300 -0.059 0.000 0.914 22 R CA 0.511 56.594 56.100 -0.029 0.000 1.060 22 R CB -0.121 30.157 30.300 -0.036 0.000 1.015 22 R HN 0.651 nan 8.270 nan 0.000 0.498 23 G N 1.516 110.284 108.800 -0.054 0.000 2.246 23 G HA2 -0.216 3.745 3.960 0.002 0.000 0.273 23 G HA3 -0.216 3.745 3.960 0.002 0.000 0.273 23 G C 0.197 175.035 174.900 -0.103 0.000 1.055 23 G CA -0.184 44.880 45.100 -0.060 0.000 0.851 23 G HN 0.174 nan 8.290 nan 0.000 0.500 24 L N -0.202 120.940 121.223 -0.135 0.000 2.640 24 L HA 0.275 4.616 4.340 0.002 0.000 0.230 24 L C 2.518 179.317 176.870 -0.118 0.000 1.123 24 L CA 0.559 55.271 54.840 -0.214 0.000 0.900 24 L CB 0.507 42.358 42.059 -0.348 0.000 1.146 24 L HN 0.196 nan 8.230 nan 0.000 0.484 25 V N 0.293 120.172 119.914 -0.059 0.000 2.252 25 V HA -0.264 3.857 4.120 0.002 0.000 0.249 25 V C 2.489 178.590 176.094 0.012 0.000 1.056 25 V CA 2.324 64.616 62.300 -0.013 0.000 1.022 25 V CB -1.216 30.604 31.823 -0.004 0.000 0.641 25 V HN 0.563 nan 8.190 nan 0.000 0.445 26 G N -0.505 108.296 108.800 0.002 0.000 2.408 26 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 26 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 26 G C 1.484 176.400 174.900 0.027 0.000 1.150 26 G CA 1.009 46.123 45.100 0.022 0.000 0.776 26 G HN 0.586 nan 8.290 nan 0.000 0.542 27 E N 0.822 121.018 120.200 -0.008 0.000 2.051 27 E HA -0.102 4.249 4.350 0.002 0.000 0.192 27 E C 2.364 178.984 176.600 0.033 0.000 0.991 27 E CA 1.017 57.419 56.400 0.002 0.000 0.799 27 E CB -0.404 29.257 29.700 -0.066 0.000 0.748 27 E HN 0.498 nan 8.360 nan 0.000 0.449 28 I N 0.309 120.903 120.570 0.040 0.000 2.202 28 I HA -0.226 3.946 4.170 0.002 0.000 0.242 28 I C 2.416 178.651 176.117 0.196 0.000 1.091 28 I CA 1.022 62.386 61.300 0.108 0.000 1.368 28 I CB -0.324 37.760 38.000 0.141 0.000 1.058 28 I HN 0.174 nan 8.210 nan 0.000 0.410 29 I N 1.023 121.718 120.570 0.208 0.000 2.179 29 I HA -0.304 3.867 4.170 0.002 0.000 0.242 29 I C 2.862 179.113 176.117 0.224 0.000 1.088 29 I CA 1.454 62.936 61.300 0.303 0.000 1.357 29 I CB -0.513 37.619 38.000 0.221 0.000 1.051 29 I HN 0.195 nan 8.210 nan 0.000 0.409 30 A N 0.826 123.715 122.820 0.115 0.000 1.940 30 A HA -0.232 4.089 4.320 0.002 0.000 0.219 30 A C 2.361 179.944 177.584 -0.003 0.000 1.176 30 A CA 1.645 53.719 52.037 0.061 0.000 0.631 30 A CB -0.601 18.420 19.000 0.036 0.000 0.814 30 A HN 0.334 nan 8.150 nan 0.000 0.446 31 R N -2.059 118.402 120.500 -0.064 0.000 2.096 31 R HA -0.130 4.211 4.340 0.002 0.000 0.235 31 R C 1.913 178.017 176.300 -0.326 0.000 1.127 31 R CA 1.728 57.704 56.100 -0.207 0.000 0.968 31 R CB -0.416 29.718 30.300 -0.276 0.000 0.861 31 R HN 0.666 nan 8.270 nan 0.000 0.440 32 Y N 0.679 120.890 120.300 -0.147 0.000 2.314 32 Y HA -0.085 4.467 4.550 0.002 0.000 0.293 32 Y C 2.045 177.810 175.900 -0.226 0.000 1.129 32 Y CA 1.005 58.903 58.100 -0.337 0.000 1.201 32 Y CB -0.031 37.806 38.460 -1.038 0.000 0.999 32 Y HN 0.094 nan 8.280 nan 0.000 0.541 33 E N 0.158 120.387 120.200 0.049 0.000 2.106 33 E HA -0.185 4.166 4.350 0.002 0.000 0.192 33 E C 1.935 178.530 176.600 -0.008 0.000 0.984 33 E CA 1.124 57.579 56.400 0.092 0.000 0.806 33 E CB -0.081 29.697 29.700 0.129 0.000 0.750 33 E HN 0.463 nan 8.360 nan 0.000 0.458 34 K N 0.822 121.190 120.400 -0.052 0.000 2.097 34 K HA -0.158 4.164 4.320 0.002 0.000 0.205 34 K C 2.102 178.614 176.600 -0.147 0.000 1.050 34 K CA 1.026 57.261 56.287 -0.086 0.000 0.938 34 K CB -0.065 32.384 32.500 -0.086 0.000 0.718 34 K HN -0.144 nan 8.250 nan 0.000 0.442 35 K N 0.234 120.513 120.400 -0.202 0.000 2.280 35 K HA -0.126 4.195 4.320 0.002 0.000 0.202 35 K C 1.006 177.323 176.600 -0.471 0.000 1.047 35 K CA 1.576 57.662 56.287 -0.335 0.000 0.942 35 K CB -0.086 32.197 32.500 -0.362 0.000 0.739 35 K HN 0.344 nan 8.250 nan 0.000 0.457 36 G N -1.655 106.950 108.800 -0.325 0.000 2.179 36 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 36 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 36 G C -0.237 174.566 174.900 -0.161 0.000 0.990 36 G CA -0.083 44.849 45.100 -0.281 0.000 0.646 36 G HN 0.135 nan 8.290 nan 0.000 0.517 37 F N 1.243 121.217 119.950 0.040 0.000 2.427 37 F HA 0.556 5.085 4.527 0.002 0.000 0.352 37 F C 1.002 176.985 175.800 0.305 0.000 1.100 37 F CA -0.996 57.083 58.000 0.132 0.000 1.191 37 F CB 1.432 40.434 39.000 0.004 0.000 1.128 37 F HN -0.029 nan 8.300 nan 0.000 0.533 38 V N 5.036 125.260 119.914 0.517 0.000 2.530 38 V HA 0.117 4.239 4.120 0.002 0.000 0.282 38 V C -0.091 176.195 176.094 0.320 0.000 1.048 38 V CA -0.761 61.760 62.300 0.368 0.000 0.997 38 V CB 1.340 33.290 31.823 0.212 0.000 0.987 38 V HN 0.536 nan 8.190 nan 0.000 0.477 39 L N 6.839 128.117 121.223 0.091 0.000 2.295 39 L HA 0.318 4.659 4.340 0.002 0.000 0.288 39 L C 0.810 177.510 176.870 -0.283 0.000 1.079 39 L CA 0.384 54.957 54.840 -0.445 0.000 0.830 39 L CB 1.112 42.933 42.059 -0.397 0.000 1.200 39 L HN 0.616 nan 8.230 nan 0.000 0.438 40 V N 1.931 121.650 119.914 -0.325 0.000 3.660 40 V HA 0.638 4.759 4.120 0.002 0.000 0.276 40 V C 0.629 176.527 176.094 -0.327 0.000 1.317 40 V CA 0.551 62.707 62.300 -0.239 0.000 1.097 40 V CB -0.262 31.459 31.823 -0.170 0.000 0.863 40 V HN 0.785 nan 8.190 nan 0.000 0.438 41 G N 0.579 109.087 108.800 -0.488 0.000 2.753 41 G HA2 0.638 4.600 3.960 0.002 0.000 0.295 41 G HA3 0.638 4.600 3.960 0.002 0.000 0.295 41 G C -2.112 172.502 174.900 -0.477 0.000 1.437 41 G CA -0.489 44.216 45.100 -0.659 0.000 1.094 41 G HN 0.429 nan 8.290 nan 0.000 0.540 42 L N 1.722 122.897 121.223 -0.080 0.000 2.526 42 L HA 0.886 5.227 4.340 0.002 0.000 0.263 42 L C -0.934 176.072 176.870 0.227 0.000 0.943 42 L CA -0.622 54.274 54.840 0.093 0.000 0.859 42 L CB 2.005 44.037 42.059 -0.045 0.000 1.313 42 L HN 0.877 nan 8.230 nan 0.000 0.406 43 K N 3.076 123.615 120.400 0.232 0.000 2.625 43 K HA 0.461 4.782 4.320 0.002 0.000 0.284 43 K C -1.991 174.662 176.600 0.089 0.000 0.984 43 K CA -0.956 55.415 56.287 0.140 0.000 0.865 43 K CB 1.566 34.147 32.500 0.135 0.000 1.468 43 K HN 0.599 nan 8.250 nan 0.000 0.407 44 Q N 2.792 122.625 119.800 0.056 0.000 2.316 44 Q HA 0.692 5.033 4.340 0.002 0.000 0.264 44 Q C -1.240 174.781 176.000 0.035 0.000 0.987 44 Q CA -0.870 54.958 55.803 0.042 0.000 0.852 44 Q CB 1.322 30.075 28.738 0.026 0.000 1.287 44 Q HN 0.703 nan 8.270 nan 0.000 0.448 45 L N -0.291 120.959 121.223 0.045 0.000 2.765 45 L HA 0.699 5.040 4.340 0.002 0.000 0.263 45 L C -1.498 175.387 176.870 0.025 0.000 1.068 45 L CA -1.256 53.599 54.840 0.025 0.000 0.903 45 L CB 1.559 43.625 42.059 0.012 0.000 1.512 45 L HN 0.300 nan 8.230 nan 0.000 0.404 46 V N 1.287 121.197 119.914 -0.007 0.000 2.318 46 V HA 0.395 4.516 4.120 0.002 0.000 0.271 46 V C -2.035 174.035 176.094 -0.040 0.000 1.030 46 V CA -1.319 60.969 62.300 -0.021 0.000 0.844 46 V CB 0.591 32.393 31.823 -0.034 0.000 1.015 46 V HN 0.638 nan 8.190 nan 0.000 0.460 47 P HA 0.100 nan 4.420 nan 0.000 0.265 47 P C 0.119 177.355 177.300 -0.107 0.000 1.187 47 P CA 0.419 63.462 63.100 -0.095 0.000 0.766 47 P CB 0.326 32.024 31.700 -0.004 0.000 0.820 48 T N 2.166 116.626 114.554 -0.156 0.000 2.922 48 T HA 0.123 4.474 4.350 0.002 0.000 0.285 48 T C 1.351 175.993 174.700 -0.098 0.000 1.005 48 T CA -0.622 61.409 62.100 -0.115 0.000 1.061 48 T CB 1.115 69.907 68.868 -0.126 0.000 1.007 48 T HN 0.374 nan 8.240 nan 0.000 0.502 49 K N 1.089 121.451 120.400 -0.063 0.000 2.059 49 K HA -0.229 4.092 4.320 0.002 0.000 0.212 49 K C 1.346 177.925 176.600 -0.036 0.000 1.050 49 K CA 2.018 58.280 56.287 -0.041 0.000 0.927 49 K CB -0.089 32.395 32.500 -0.026 0.000 0.714 49 K HN 0.460 nan 8.250 nan 0.000 0.447 50 D N 0.514 120.883 120.400 -0.050 0.000 2.149 50 D HA -0.170 4.471 4.640 0.002 0.000 0.198 50 D C 1.823 178.071 176.300 -0.086 0.000 0.990 50 D CA 0.835 54.806 54.000 -0.048 0.000 0.839 50 D CB -0.148 40.615 40.800 -0.062 0.000 0.948 50 D HN 0.172 nan 8.370 nan 0.000 0.460 51 L N 0.679 121.797 121.223 -0.174 0.000 2.056 51 L HA -0.020 4.322 4.340 0.002 0.000 0.207 51 L C 2.121 178.890 176.870 -0.169 0.000 1.078 51 L CA 1.602 56.251 54.840 -0.319 0.000 0.749 51 L CB -0.760 40.953 42.059 -0.577 0.000 0.901 51 L HN -0.029 nan 8.230 nan 0.000 0.433 52 A N -0.749 122.037 122.820 -0.056 0.000 1.908 52 A HA -0.233 4.089 4.320 0.002 0.000 0.218 52 A C 2.167 179.900 177.584 0.247 0.000 1.181 52 A CA 1.951 54.066 52.037 0.129 0.000 0.627 52 A CB -0.612 18.438 19.000 0.083 0.000 0.818 52 A HN 0.611 nan 8.150 nan 0.000 0.445 53 E N -0.257 120.049 120.200 0.176 0.000 2.152 53 E HA -0.074 4.278 4.350 0.002 0.000 0.192 53 E C 2.277 179.068 176.600 0.318 0.000 0.983 53 E CA 1.047 57.659 56.400 0.354 0.000 0.818 53 E CB -0.104 29.800 29.700 0.340 0.000 0.758 53 E HN 0.587 nan 8.360 nan 0.000 0.467 54 S N 0.313 116.104 115.700 0.153 0.000 2.345 54 S HA -0.188 4.284 4.470 0.002 0.000 0.220 54 S C 1.829 176.487 174.600 0.098 0.000 1.031 54 S CA 1.317 59.564 58.200 0.077 0.000 0.996 54 S CB -0.398 62.788 63.200 -0.023 0.000 0.882 54 S HN 0.368 nan 8.310 nan 0.000 0.445 55 H N 0.258 119.336 119.070 0.012 0.000 2.321 55 H HA -0.149 4.409 4.556 0.002 0.000 0.295 55 H C 0.526 175.811 175.328 -0.072 0.000 1.102 55 H CA 1.921 57.955 56.048 -0.023 0.000 1.266 55 H CB -0.199 29.588 29.762 0.042 0.000 1.363 55 H HN 0.425 nan 8.280 nan 0.000 0.492 56 Y N -0.399 120.073 120.300 0.287 0.000 2.756 56 Y HA 0.417 4.969 4.550 0.002 0.000 0.300 56 Y C 1.734 177.791 175.900 0.262 0.000 1.113 56 Y CA 0.176 58.437 58.100 0.269 0.000 1.291 56 Y CB -0.201 38.580 38.460 0.534 0.000 1.175 56 Y HN 0.364 nan 8.280 nan 0.000 0.534 57 A N 0.256 123.214 122.820 0.229 0.000 1.940 57 A HA -0.273 4.049 4.320 0.002 0.000 0.219 57 A C 2.082 179.635 177.584 -0.052 0.000 1.176 57 A CA 2.017 54.104 52.037 0.083 0.000 0.631 57 A CB -0.312 18.705 19.000 0.028 0.000 0.814 57 A HN 0.499 nan 8.150 nan 0.000 0.446 58 E N -0.190 119.964 120.200 -0.075 0.000 2.401 58 E HA -0.191 4.160 4.350 0.002 0.000 0.199 58 E C 1.074 177.639 176.600 -0.057 0.000 1.023 58 E CA 1.581 57.911 56.400 -0.117 0.000 0.859 58 E CB -0.616 28.980 29.700 -0.173 0.000 0.780 58 E HN 0.833 nan 8.360 nan 0.000 0.523 59 H N -1.387 117.698 119.070 0.026 0.000 2.755 59 H HA 0.232 4.789 4.556 0.002 0.000 0.273 59 H C 1.363 176.380 175.328 -0.518 0.000 1.055 59 H CA 0.002 56.010 56.048 -0.067 0.000 1.191 59 H CB 0.488 30.418 29.762 0.280 0.000 1.536 59 H HN 0.047 nan 8.280 nan 0.000 0.529 60 K N 1.508 121.443 120.400 -0.776 0.000 2.107 60 K HA -0.246 4.076 4.320 0.002 0.000 0.211 60 K C 1.123 177.212 176.600 -0.852 0.000 1.049 60 K CA 1.864 57.226 56.287 -1.542 0.000 0.927 60 K CB 0.193 32.184 32.500 -0.848 0.000 0.714 60 K HN 0.160 nan 8.250 nan 0.000 0.452 61 E N 0.222 120.148 120.200 -0.457 0.000 2.427 61 E HA 0.018 4.370 4.350 0.002 0.000 0.196 61 E C -0.077 176.337 176.600 -0.311 0.000 1.028 61 E CA 0.263 56.486 56.400 -0.295 0.000 0.864 61 E CB 0.171 29.756 29.700 -0.193 0.000 0.813 61 E HN 0.145 nan 8.360 nan 0.000 0.514 62 R N 1.045 121.269 120.500 -0.461 0.000 2.643 62 R HA 0.042 4.383 4.340 0.002 0.000 0.270 62 R C -1.551 174.372 176.300 -0.629 0.000 1.061 62 R CA -1.312 54.349 56.100 -0.731 0.000 1.107 62 R CB -0.436 28.927 30.300 -1.562 0.000 0.999 62 R HN 0.053 nan 8.270 nan 0.000 0.460 63 P HA -0.116 nan 4.420 nan 0.000 0.220 63 P C 0.726 177.944 177.300 -0.137 0.000 1.148 63 P CA 1.380 64.332 63.100 -0.246 0.000 0.803 63 P CB 0.034 31.666 31.700 -0.112 0.000 0.782 64 W N -2.379 118.954 121.300 0.055 0.000 3.278 64 W HA 0.215 4.876 4.660 0.002 0.000 0.308 64 W C 1.529 178.088 176.519 0.065 0.000 1.253 64 W CA -0.718 56.645 57.345 0.029 0.000 1.759 64 W CB -1.541 27.904 29.460 -0.025 0.000 1.093 64 W HN -0.206 nan 8.180 nan 0.000 0.648 65 F N 3.524 123.374 119.950 -0.166 0.000 2.063 65 F HA -0.117 4.411 4.527 0.003 0.000 0.298 65 F C 2.364 178.214 175.800 0.083 0.000 1.109 65 F CA 2.889 60.873 58.000 -0.028 0.000 1.212 65 F CB -0.810 38.093 39.000 -0.162 0.000 0.973 65 F HN -0.112 nan 8.300 nan 0.000 0.480 66 G N -0.580 108.239 108.800 0.032 0.000 2.446 66 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 66 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 66 G C 1.934 176.808 174.900 -0.043 0.000 1.168 66 G CA 0.762 45.823 45.100 -0.065 0.000 0.771 66 G HN 0.683 nan 8.290 nan 0.000 0.551 67 G N 0.642 109.470 108.800 0.047 0.000 2.422 67 G HA2 -0.129 3.833 3.960 0.002 0.000 0.218 67 G HA3 -0.129 3.833 3.960 0.002 0.000 0.218 67 G C 1.739 176.684 174.900 0.075 0.000 1.146 67 G CA 1.059 46.199 45.100 0.067 0.000 0.769 67 G HN 0.414 nan 8.290 nan 0.000 0.547 68 L N 0.840 122.102 121.223 0.065 0.000 1.994 68 L HA -0.025 4.316 4.340 0.002 0.000 0.208 68 L C 2.957 179.857 176.870 0.051 0.000 1.071 68 L CA 1.520 56.399 54.840 0.064 0.000 0.745 68 L CB -0.676 41.399 42.059 0.026 0.000 0.892 68 L HN 0.084 nan 8.230 nan 0.000 0.431 69 V N -0.564 119.273 119.914 -0.129 0.000 2.252 69 V HA -0.328 3.793 4.120 0.002 0.000 0.249 69 V C 2.587 178.672 176.094 -0.014 0.000 1.056 69 V CA 2.077 64.305 62.300 -0.120 0.000 1.022 69 V CB -0.997 30.636 31.823 -0.317 0.000 0.641 69 V HN 0.554 nan 8.190 nan 0.000 0.445 70 S N -0.395 115.304 115.700 -0.002 0.000 2.383 70 S HA -0.214 4.257 4.470 0.002 0.000 0.229 70 S C 1.750 176.399 174.600 0.081 0.000 1.030 70 S CA 2.003 60.223 58.200 0.033 0.000 1.002 70 S CB -0.484 62.742 63.200 0.044 0.000 0.829 70 S HN 0.596 nan 8.310 nan 0.000 0.467 71 F N 2.527 122.475 119.950 -0.002 0.000 2.098 71 F HA -0.031 4.497 4.527 0.001 0.000 0.294 71 F C 1.862 177.686 175.800 0.040 0.000 1.107 71 F CA 0.945 58.955 58.000 0.016 0.000 1.234 71 F CB -0.371 38.638 39.000 0.015 0.000 1.002 71 F HN 0.046 nan 8.300 nan 0.000 0.472 72 I N 0.771 121.345 120.570 0.006 0.000 2.248 72 I HA -0.265 3.907 4.170 0.002 0.000 0.248 72 I C 2.176 178.241 176.117 -0.087 0.000 1.107 72 I CA 2.082 63.367 61.300 -0.025 0.000 1.373 72 I CB -2.219 35.904 38.000 0.204 0.000 1.055 72 I HN 0.350 nan 8.210 nan 0.000 0.418 73 T N -2.713 111.800 114.554 -0.067 0.000 3.122 73 T HA 0.078 4.429 4.350 0.002 0.000 0.250 73 T C 1.644 176.287 174.700 -0.095 0.000 1.067 73 T CA 0.503 62.564 62.100 -0.066 0.000 0.966 73 T CB -0.274 68.569 68.868 -0.042 0.000 1.002 73 T HN 0.387 nan 8.240 nan 0.000 0.542 74 S N 0.423 116.024 115.700 -0.165 0.000 2.436 74 S HA 0.433 4.904 4.470 0.002 0.000 0.228 74 S C 1.121 175.637 174.600 -0.138 0.000 1.014 74 S CA 0.221 58.334 58.200 -0.144 0.000 0.950 74 S CB -0.210 62.887 63.200 -0.173 0.000 0.784 74 S HN 0.802 nan 8.310 nan 0.000 0.504 75 G N 0.998 109.690 108.800 -0.180 0.000 2.687 75 G HA2 0.596 4.558 3.960 0.002 0.000 0.291 75 G HA3 0.596 4.558 3.960 0.002 0.000 0.291 75 G C -3.392 171.452 174.900 -0.094 0.000 1.420 75 G CA -1.540 43.487 45.100 -0.121 0.000 0.796 75 G HN 0.096 nan 8.290 nan 0.000 0.485 76 P HA 0.328 nan 4.420 nan 0.000 0.268 76 P C -0.698 176.589 177.300 -0.021 0.000 1.208 76 P CA 0.021 63.105 63.100 -0.027 0.000 0.777 76 P CB 1.509 33.198 31.700 -0.018 0.000 0.875 77 V N 2.275 122.199 119.914 0.017 0.000 2.841 77 V HA 0.253 4.374 4.120 0.002 0.000 0.310 77 V C 0.124 176.239 176.094 0.034 0.000 1.090 77 V CA -0.893 61.425 62.300 0.030 0.000 0.930 77 V CB 2.396 34.276 31.823 0.096 0.000 1.014 77 V HN 0.487 nan 8.190 nan 0.000 0.425 78 V N 1.797 121.708 119.914 -0.004 0.000 2.333 78 V HA 0.939 5.061 4.120 0.002 0.000 0.274 78 V C 0.266 176.321 176.094 -0.064 0.000 1.028 78 V CA -0.513 61.784 62.300 -0.005 0.000 0.851 78 V CB 1.003 32.823 31.823 -0.004 0.000 1.000 78 V HN 1.072 nan 8.190 nan 0.000 0.456 79 A N 7.239 130.052 122.820 -0.011 0.000 2.301 79 A HA 0.924 5.245 4.320 0.002 0.000 0.298 79 A C -0.164 177.473 177.584 0.089 0.000 1.185 79 A CA -0.636 51.365 52.037 -0.060 0.000 0.830 79 A CB 0.668 19.748 19.000 0.133 0.000 1.112 79 A HN 0.999 nan 8.150 nan 0.000 0.508 80 M N 1.944 121.408 119.600 -0.226 0.000 2.572 80 M HA 0.573 5.054 4.480 0.002 0.000 0.299 80 M C -1.287 174.761 176.300 -0.420 0.000 1.205 80 M CA -0.785 54.334 55.300 -0.302 0.000 0.876 80 M CB 2.478 34.859 32.600 -0.364 0.000 1.728 80 M HN 0.250 nan 8.290 nan 0.000 0.458 81 V N 2.052 121.625 119.914 -0.567 0.000 2.525 81 V HA 0.563 4.684 4.120 0.002 0.000 0.299 81 V C -1.445 174.324 176.094 -0.542 0.000 1.034 81 V CA -0.472 61.562 62.300 -0.443 0.000 0.863 81 V CB 1.723 33.266 31.823 -0.467 0.000 0.999 81 V HN 0.620 nan 8.190 nan 0.000 0.423 82 F N 2.500 122.306 119.950 -0.240 0.000 2.508 82 F HA 0.611 5.140 4.527 0.002 0.000 0.325 82 F C 0.249 175.957 175.800 -0.154 0.000 1.090 82 F CA -0.542 57.347 58.000 -0.185 0.000 0.945 82 F CB 1.991 40.830 39.000 -0.270 0.000 1.156 82 F HN 0.502 nan 8.300 nan 0.000 0.463 83 E N 1.579 121.884 120.200 0.176 0.000 2.238 83 E HA 0.757 5.108 4.350 0.002 0.000 0.267 83 E C -0.646 176.119 176.600 0.274 0.000 0.887 83 E CA -0.719 55.754 56.400 0.122 0.000 0.769 83 E CB 2.149 31.892 29.700 0.071 0.000 1.187 83 E HN 0.860 nan 8.360 nan 0.000 0.416 84 G N 2.634 111.581 108.800 0.245 0.000 2.328 84 G HA2 0.020 3.982 3.960 0.002 0.000 0.299 84 G HA3 0.020 3.982 3.960 0.002 0.000 0.299 84 G C -1.434 173.692 174.900 0.376 0.000 1.435 84 G CA -1.017 44.369 45.100 0.477 0.000 0.865 84 G HN 0.502 nan 8.290 nan 0.000 0.601 85 K N 0.244 120.925 120.400 0.468 0.000 2.491 85 K HA 0.363 4.685 4.320 0.002 0.000 0.279 85 K C 1.396 178.188 176.600 0.320 0.000 1.026 85 K CA 1.165 57.648 56.287 0.327 0.000 1.070 85 K CB -0.086 32.652 32.500 0.396 0.000 0.887 85 K HN 2.058 nan 8.250 nan 0.000 0.481 86 G N 3.167 112.072 108.800 0.175 0.000 2.416 86 G HA2 -0.281 3.680 3.960 0.002 0.000 0.301 86 G HA3 -0.281 3.680 3.960 0.002 0.000 0.301 86 G C 0.646 175.603 174.900 0.095 0.000 0.985 86 G CA 0.558 45.733 45.100 0.126 0.000 0.934 86 G HN 0.588 nan 8.290 nan 0.000 0.513 87 V N -0.656 119.239 119.914 -0.032 0.000 2.490 87 V HA -0.199 3.923 4.120 0.002 0.000 0.250 87 V C 2.729 178.629 176.094 -0.323 0.000 1.061 87 V CA 2.656 64.651 62.300 -0.508 0.000 1.064 87 V CB -0.135 31.234 31.823 -0.756 0.000 0.670 87 V HN 0.424 nan 8.190 nan 0.000 0.461 88 V N 0.780 120.610 119.914 -0.140 0.000 2.220 88 V HA -0.247 3.874 4.120 0.002 0.000 0.246 88 V C 2.832 178.907 176.094 -0.031 0.000 1.049 88 V CA 2.453 64.706 62.300 -0.077 0.000 1.003 88 V CB -1.481 30.325 31.823 -0.027 0.000 0.634 88 V HN 0.636 nan 8.190 nan 0.000 0.444 89 A N -0.905 121.919 122.820 0.006 0.000 1.968 89 A HA -0.181 4.140 4.320 0.002 0.000 0.217 89 A C 2.532 180.151 177.584 0.059 0.000 1.169 89 A CA 1.974 54.032 52.037 0.036 0.000 0.638 89 A CB -0.659 18.368 19.000 0.045 0.000 0.812 89 A HN 0.483 nan 8.150 nan 0.000 0.446 90 S N -0.183 115.566 115.700 0.081 0.000 2.368 90 S HA -0.030 4.442 4.470 0.002 0.000 0.224 90 S C 2.205 176.902 174.600 0.163 0.000 1.029 90 S CA 1.502 59.800 58.200 0.163 0.000 0.988 90 S CB -0.474 62.944 63.200 0.364 0.000 0.838 90 S HN 0.808 nan 8.310 nan 0.000 0.462 91 A N 2.120 124.988 122.820 0.080 0.000 1.940 91 A HA -0.094 4.227 4.320 0.002 0.000 0.219 91 A C 2.227 179.904 177.584 0.156 0.000 1.176 91 A CA 1.332 53.467 52.037 0.164 0.000 0.631 91 A CB -0.584 18.366 19.000 -0.084 0.000 0.814 91 A HN 0.431 nan 8.150 nan 0.000 0.446 92 R N -1.056 119.495 120.500 0.085 0.000 2.075 92 R HA -0.034 4.308 4.340 0.002 0.000 0.232 92 R C 2.007 178.355 176.300 0.079 0.000 1.126 92 R CA 1.143 57.291 56.100 0.080 0.000 0.963 92 R CB -1.426 28.911 30.300 0.061 0.000 0.858 92 R HN 0.513 nan 8.270 nan 0.000 0.435 93 L N 0.716 121.984 121.223 0.075 0.000 2.046 93 L HA -0.048 4.293 4.340 0.002 0.000 0.208 93 L C 2.160 179.058 176.870 0.046 0.000 1.077 93 L CA 1.659 56.532 54.840 0.056 0.000 0.747 93 L CB -0.386 41.707 42.059 0.056 0.000 0.896 93 L HN 0.120 nan 8.230 nan 0.000 0.432 94 M N -1.698 117.940 119.600 0.063 0.000 2.374 94 M HA -0.170 4.312 4.480 0.002 0.000 0.264 94 M C 2.073 178.387 176.300 0.024 0.000 1.067 94 M CA 1.459 56.764 55.300 0.009 0.000 1.103 94 M CB -0.238 32.333 32.600 -0.050 0.000 1.402 94 M HN 0.250 nan 8.290 nan 0.000 0.444 95 I N -0.672 119.949 120.570 0.085 0.000 2.339 95 I HA 0.020 4.192 4.170 0.002 0.000 0.245 95 I C 1.501 177.654 176.117 0.061 0.000 1.096 95 I CA 1.020 62.379 61.300 0.097 0.000 1.408 95 I CB -0.135 37.939 38.000 0.123 0.000 1.092 95 I HN 0.484 nan 8.210 nan 0.000 0.423 96 G N 0.267 109.096 108.800 0.048 0.000 2.253 96 G HA2 -0.044 3.917 3.960 0.002 0.000 0.190 96 G HA3 -0.044 3.917 3.960 0.002 0.000 0.190 96 G C -0.637 174.283 174.900 0.034 0.000 1.274 96 G CA -0.191 44.926 45.100 0.029 0.000 1.275 96 G HN 0.402 nan 8.290 nan 0.000 0.518 97 V N -3.366 116.563 119.914 0.026 0.000 3.156 97 V HA 0.861 4.982 4.120 0.002 0.000 0.311 97 V C 1.473 177.579 176.094 0.020 0.000 1.208 97 V CA 0.881 63.197 62.300 0.026 0.000 1.063 97 V CB 0.801 32.633 31.823 0.014 0.000 1.098 97 V HN 1.250 nan 8.190 nan 0.000 0.452 98 T N 1.087 115.649 114.554 0.013 0.000 2.635 98 T HA -0.154 4.197 4.350 0.002 0.000 0.267 98 T C 0.960 175.638 174.700 -0.035 0.000 1.040 98 T CA 2.582 64.675 62.100 -0.011 0.000 1.156 98 T CB -0.538 68.311 68.868 -0.032 0.000 0.863 98 T HN 0.854 nan 8.240 nan 0.000 0.430 99 N N 1.840 120.518 118.700 -0.037 0.000 2.411 99 N HA 0.127 4.868 4.740 0.002 0.000 0.259 99 N C -2.182 173.312 175.510 -0.027 0.000 1.103 99 N CA -2.133 50.890 53.050 -0.044 0.000 0.954 99 N CB 1.534 39.995 38.487 -0.042 0.000 1.085 99 N HN -0.041 nan 8.380 nan 0.000 0.485 100 P HA -0.117 nan 4.420 nan 0.000 0.216 100 P C 1.230 178.519 177.300 -0.019 0.000 1.150 100 P CA 0.626 63.718 63.100 -0.012 0.000 0.837 100 P CB 0.330 32.026 31.700 -0.007 0.000 0.786 101 L N -1.005 120.203 121.223 -0.024 0.000 2.201 101 L HA -0.046 4.295 4.340 0.002 0.000 0.212 101 L C 2.198 179.054 176.870 -0.024 0.000 1.105 101 L CA 1.539 56.364 54.840 -0.025 0.000 0.775 101 L CB -2.050 39.993 42.059 -0.026 0.000 0.913 101 L HN -0.058 nan 8.230 nan 0.000 0.440 102 A N -1.863 120.944 122.820 -0.022 0.000 2.081 102 A HA 0.055 4.376 4.320 0.002 0.000 0.214 102 A C 1.427 179.001 177.584 -0.017 0.000 1.158 102 A CA 0.110 52.136 52.037 -0.018 0.000 0.724 102 A CB -0.274 18.716 19.000 -0.016 0.000 0.826 102 A HN 0.319 nan 8.150 nan 0.000 0.463 103 S N 0.886 116.576 115.700 -0.017 0.000 2.537 103 S HA 0.448 4.919 4.470 0.002 0.000 0.286 103 S C 0.533 175.116 174.600 -0.029 0.000 1.299 103 S CA 0.016 58.206 58.200 -0.016 0.000 1.067 103 S CB 0.779 63.973 63.200 -0.010 0.000 0.864 103 S HN 0.665 nan 8.310 nan 0.000 0.494 104 A N 5.253 128.056 122.820 -0.028 0.000 2.386 104 A HA 0.494 4.815 4.320 0.002 0.000 0.248 104 A C -2.389 175.161 177.584 -0.058 0.000 1.082 104 A CA -1.454 50.560 52.037 -0.038 0.000 0.789 104 A CB -0.397 18.585 19.000 -0.030 0.000 1.025 104 A HN 0.480 nan 8.150 nan 0.000 0.490 105 P HA 0.305 nan 4.420 nan 0.000 0.267 105 P C 1.068 178.313 177.300 -0.092 0.000 1.200 105 P CA 1.772 64.816 63.100 -0.093 0.000 0.772 105 P CB 0.788 32.439 31.700 -0.081 0.000 0.855 106 G N 1.208 109.935 108.800 -0.121 0.000 2.308 106 G HA2 -0.218 3.744 3.960 0.002 0.000 0.221 106 G HA3 -0.218 3.744 3.960 0.002 0.000 0.221 106 G C 0.317 175.156 174.900 -0.102 0.000 1.032 106 G CA 0.217 45.254 45.100 -0.105 0.000 0.623 106 G HN 0.820 nan 8.290 nan 0.000 0.506 107 S N 0.571 116.218 115.700 -0.089 0.000 2.585 107 S HA 0.713 5.185 4.470 0.002 0.000 0.277 107 S C 1.621 176.185 174.600 -0.060 0.000 1.241 107 S CA -0.128 58.036 58.200 -0.059 0.000 1.041 107 S CB 1.648 64.830 63.200 -0.030 0.000 0.987 107 S HN 0.431 nan 8.310 nan 0.000 0.512 108 I N 1.511 122.086 120.570 0.009 0.000 2.087 108 I HA -0.273 3.898 4.170 0.002 0.000 0.240 108 I C 2.900 179.100 176.117 0.138 0.000 1.054 108 I CA 1.730 63.105 61.300 0.126 0.000 1.311 108 I CB -0.381 37.722 38.000 0.172 0.000 1.024 108 I HN 0.725 nan 8.210 nan 0.000 0.402 109 R N 0.471 121.025 120.500 0.090 0.000 2.115 109 R HA -0.062 4.279 4.340 0.002 0.000 0.230 109 R C 2.421 178.726 176.300 0.008 0.000 1.111 109 R CA 1.146 57.291 56.100 0.075 0.000 0.976 109 R CB -0.586 29.747 30.300 0.055 0.000 0.870 109 R HN 0.489 nan 8.270 nan 0.000 0.445 110 G N 1.148 109.926 108.800 -0.038 0.000 2.418 110 G HA2 -0.236 3.726 3.960 0.002 0.000 0.217 110 G HA3 -0.236 3.726 3.960 0.002 0.000 0.217 110 G C 0.855 175.665 174.900 -0.149 0.000 1.158 110 G CA 0.921 45.975 45.100 -0.077 0.000 0.771 110 G HN 0.218 nan 8.290 nan 0.000 0.545 111 D N -0.394 119.836 120.400 -0.283 0.000 2.271 111 D HA 0.076 4.717 4.640 0.002 0.000 0.206 111 D C 1.551 177.471 176.300 -0.635 0.000 0.967 111 D CA 0.508 54.181 54.000 -0.545 0.000 0.867 111 D CB 0.032 40.294 40.800 -0.896 0.000 0.960 111 D HN 0.405 nan 8.370 nan 0.000 0.509 112 F N 0.220 120.167 119.950 -0.005 0.000 2.740 112 F HA 0.330 4.858 4.527 0.002 0.000 0.304 112 F C 1.533 177.333 175.800 0.000 0.000 1.098 112 F CA -0.372 57.628 58.000 0.000 0.000 1.258 112 F CB 0.170 39.174 39.000 0.007 0.000 1.061 112 F HN -0.222 nan 8.300 nan 0.000 0.598 113 G N -0.298 108.585 108.800 0.139 0.000 2.471 113 G HA2 0.531 4.492 3.960 0.002 0.000 0.332 113 G HA3 0.531 4.492 3.960 0.002 0.000 0.332 113 G C -0.022 174.895 174.900 0.028 0.000 1.176 113 G CA -0.267 44.881 45.100 0.080 0.000 0.949 113 G HN -0.096 nan 8.290 nan 0.000 0.488 114 V N -0.538 119.381 119.914 0.009 0.000 3.264 114 V HA 0.188 4.309 4.120 0.002 0.000 0.262 114 V C -0.422 175.653 176.094 -0.031 0.000 1.616 114 V CA 0.255 62.549 62.300 -0.011 0.000 1.033 114 V CB 1.098 32.917 31.823 -0.007 0.000 0.865 114 V HN 0.626 nan 8.190 nan 0.000 0.420 115 D N 0.197 120.571 120.400 -0.043 0.000 2.505 115 D HA 0.367 5.008 4.640 0.002 0.000 0.249 115 D C 0.978 177.217 176.300 -0.100 0.000 1.082 115 D CA -0.180 53.775 54.000 -0.076 0.000 0.839 115 D CB 2.607 43.353 40.800 -0.089 0.000 1.317 115 D HN -0.112 nan 8.370 nan 0.000 0.497 116 V N 3.401 123.240 119.914 -0.125 0.000 2.568 116 V HA -0.100 4.022 4.120 0.002 0.000 0.253 116 V C 2.255 178.229 176.094 -0.200 0.000 1.072 116 V CA 2.152 64.355 62.300 -0.161 0.000 1.084 116 V CB -0.614 31.078 31.823 -0.219 0.000 0.676 116 V HN 0.725 nan 8.190 nan 0.000 0.469 117 G N -0.194 108.471 108.800 -0.226 0.000 2.572 117 G HA2 -0.080 3.881 3.960 0.002 0.000 0.216 117 G HA3 -0.080 3.881 3.960 0.002 0.000 0.216 117 G C 1.040 175.702 174.900 -0.397 0.000 1.133 117 G CA -0.076 44.838 45.100 -0.310 0.000 0.791 117 G HN 0.397 nan 8.290 nan 0.000 0.538 118 R N 1.051 121.403 120.500 -0.247 0.000 2.983 118 R HA 0.188 4.529 4.340 0.002 0.000 0.300 118 R C 0.807 177.087 176.300 -0.033 0.000 1.367 118 R CA 0.025 56.027 56.100 -0.164 0.000 1.564 118 R CB 0.404 30.634 30.300 -0.117 0.000 1.314 118 R HN 0.294 nan 8.270 nan 0.000 0.622 119 S N -0.382 115.315 115.700 -0.004 0.000 2.650 119 S HA 0.008 4.480 4.470 0.002 0.000 0.219 119 S C 1.329 175.985 174.600 0.094 0.000 0.960 119 S CA 0.006 58.231 58.200 0.042 0.000 0.925 119 S CB -0.505 62.717 63.200 0.037 0.000 0.775 119 S HN 0.478 nan 8.310 nan 0.000 0.525 120 I N -0.528 120.110 120.570 0.114 0.000 4.381 120 I HA -0.299 3.873 4.170 0.002 0.000 0.070 120 I C 0.374 176.557 176.117 0.110 0.000 0.586 120 I CA 1.980 63.349 61.300 0.114 0.000 1.055 120 I CB -0.967 37.101 38.000 0.113 0.000 0.943 120 I HN 0.643 nan 8.210 nan 0.000 0.171 121 I N -0.286 120.353 120.570 0.115 0.000 2.769 121 I HA 0.678 4.850 4.170 0.002 0.000 0.298 121 I C 0.084 176.269 176.117 0.114 0.000 1.128 121 I CA -0.257 61.099 61.300 0.094 0.000 1.031 121 I CB 2.008 40.066 38.000 0.097 0.000 1.235 121 I HN 0.149 nan 8.210 nan 0.000 0.423 122 G N 3.474 112.326 108.800 0.087 0.000 2.453 122 G HA2 0.794 4.756 3.960 0.002 0.000 0.323 122 G HA3 0.794 4.756 3.960 0.002 0.000 0.323 122 G C -1.014 173.924 174.900 0.064 0.000 1.198 122 G CA -0.731 44.467 45.100 0.163 0.000 0.959 122 G HN 0.980 nan 8.290 nan 0.000 0.482 123 G N -0.575 108.304 108.800 0.132 0.000 2.732 123 G HA2 0.489 4.451 3.960 0.002 0.000 0.296 123 G HA3 0.489 4.451 3.960 0.002 0.000 0.296 123 G C -0.430 174.540 174.900 0.118 0.000 1.448 123 G CA -0.475 44.664 45.100 0.066 0.000 0.911 123 G HN 0.765 nan 8.290 nan 0.000 0.528 124 S N 0.133 115.902 115.700 0.115 0.000 2.552 124 S HA 0.153 4.625 4.470 0.002 0.000 0.289 124 S C 0.832 175.464 174.600 0.054 0.000 1.304 124 S CA 0.650 58.901 58.200 0.085 0.000 1.063 124 S CB 0.993 64.243 63.200 0.084 0.000 0.848 124 S HN 0.756 nan 8.310 nan 0.000 0.499 125 D N -0.201 120.229 120.400 0.049 0.000 2.349 125 D HA 0.147 4.788 4.640 0.002 0.000 0.214 125 D C 0.316 176.637 176.300 0.035 0.000 1.063 125 D CA -0.155 53.875 54.000 0.050 0.000 0.847 125 D CB 0.076 40.915 40.800 0.066 0.000 0.933 125 D HN 0.401 nan 8.370 nan 0.000 0.513 126 S N -1.943 113.772 115.700 0.025 0.000 2.565 126 S HA 0.238 4.710 4.470 0.002 0.000 0.274 126 S C 0.511 175.120 174.600 0.015 0.000 1.144 126 S CA -0.654 57.558 58.200 0.019 0.000 0.849 126 S CB 1.215 64.426 63.200 0.018 0.000 1.103 126 S HN -0.186 nan 8.310 nan 0.000 0.455 127 V N 1.619 121.540 119.914 0.012 0.000 2.324 127 V HA -0.192 3.929 4.120 0.002 0.000 0.250 127 V C 2.524 178.624 176.094 0.010 0.000 1.060 127 V CA 2.656 64.962 62.300 0.010 0.000 1.042 127 V CB -1.239 30.590 31.823 0.009 0.000 0.650 127 V HN 0.921 nan 8.190 nan 0.000 0.450 128 E N 0.400 120.605 120.200 0.008 0.000 2.031 128 E HA -0.156 4.196 4.350 0.002 0.000 0.193 128 E C 2.456 179.055 176.600 -0.000 0.000 0.994 128 E CA 1.737 58.139 56.400 0.003 0.000 0.800 128 E CB -0.620 29.081 29.700 0.001 0.000 0.752 128 E HN 0.529 nan 8.360 nan 0.000 0.447 129 S N 0.302 116.000 115.700 -0.003 0.000 2.382 129 S HA -0.126 4.345 4.470 0.002 0.000 0.228 129 S C 1.997 176.598 174.600 0.001 0.000 1.027 129 S CA 0.900 59.091 58.200 -0.016 0.000 0.991 129 S CB -0.321 62.865 63.200 -0.023 0.000 0.823 129 S HN 0.407 nan 8.310 nan 0.000 0.469 130 A N 2.455 125.291 122.820 0.025 0.000 1.877 130 A HA -0.150 4.171 4.320 0.002 0.000 0.216 130 A C 1.853 179.469 177.584 0.053 0.000 1.186 130 A CA 1.645 53.716 52.037 0.057 0.000 0.620 130 A CB -0.910 18.117 19.000 0.045 0.000 0.822 130 A HN 0.622 nan 8.150 nan 0.000 0.443 131 N N -1.143 117.576 118.700 0.031 0.000 2.205 131 N HA -0.179 4.562 4.740 0.002 0.000 0.186 131 N C 2.046 177.572 175.510 0.026 0.000 1.015 131 N CA 1.176 54.243 53.050 0.028 0.000 0.862 131 N CB -0.137 38.360 38.487 0.015 0.000 0.986 131 N HN 0.511 nan 8.380 nan 0.000 0.429 132 R N 1.416 121.923 120.500 0.012 0.000 2.062 132 R HA -0.047 4.294 4.340 0.002 0.000 0.226 132 R C 1.671 177.974 176.300 0.006 0.000 1.125 132 R CA 1.148 57.248 56.100 0.000 0.000 0.966 132 R CB 0.121 30.409 30.300 -0.020 0.000 0.861 132 R HN 0.231 nan 8.270 nan 0.000 0.433 133 E N 0.316 120.515 120.200 -0.002 0.000 2.077 133 E HA -0.180 4.172 4.350 0.002 0.000 0.193 133 E C 1.989 178.574 176.600 -0.025 0.000 0.989 133 E CA 1.474 57.859 56.400 -0.024 0.000 0.800 133 E CB -0.047 29.598 29.700 -0.092 0.000 0.746 133 E HN 0.375 nan 8.360 nan 0.000 0.452 134 I N 0.912 121.521 120.570 0.065 0.000 2.179 134 I HA -0.270 3.902 4.170 0.002 0.000 0.242 134 I C 2.465 178.708 176.117 0.209 0.000 1.088 134 I CA 1.026 62.446 61.300 0.200 0.000 1.357 134 I CB -0.323 37.774 38.000 0.160 0.000 1.051 134 I HN 0.095 nan 8.210 nan 0.000 0.409 135 A N 0.304 123.190 122.820 0.111 0.000 2.070 135 A HA -0.130 4.191 4.320 0.002 0.000 0.220 135 A C 2.330 179.941 177.584 0.044 0.000 1.159 135 A CA 1.204 53.288 52.037 0.078 0.000 0.656 135 A CB -0.559 18.465 19.000 0.038 0.000 0.800 135 A HN 0.433 nan 8.150 nan 0.000 0.453 136 L N -2.477 118.765 121.223 0.031 0.000 2.102 136 L HA -0.079 4.263 4.340 0.002 0.000 0.202 136 L C 2.331 179.103 176.870 -0.163 0.000 1.076 136 L CA 1.081 55.876 54.840 -0.076 0.000 0.761 136 L CB -0.181 41.827 42.059 -0.085 0.000 0.921 136 L HN 0.633 nan 8.230 nan 0.000 0.444 137 W N -1.074 120.076 121.300 -0.251 0.000 2.576 137 W HA 0.055 4.716 4.660 0.002 0.000 0.270 137 W C 0.292 176.519 176.519 -0.486 0.000 1.255 137 W CA -0.184 56.934 57.345 -0.379 0.000 1.314 137 W CB 0.002 29.158 29.460 -0.508 0.000 1.101 137 W HN -0.134 nan 8.180 nan 0.000 0.595 138 F N 0.578 120.622 119.950 0.156 0.000 2.532 138 F HA 0.383 4.912 4.527 0.002 0.000 0.321 138 F C 0.405 176.232 175.800 0.045 0.000 1.089 138 F CA -1.540 56.521 58.000 0.102 0.000 0.926 138 F CB 1.248 40.312 39.000 0.108 0.000 1.168 138 F HN -0.537 nan 8.300 nan 0.000 0.459 139 K N 3.131 123.658 120.400 0.213 0.000 2.118 139 K HA 0.283 4.604 4.320 0.002 0.000 0.264 139 K C -1.964 174.713 176.600 0.128 0.000 1.000 139 K CA -1.495 54.863 56.287 0.119 0.000 0.929 139 K CB 0.882 33.424 32.500 0.071 0.000 1.021 139 K HN 0.214 nan 8.250 nan 0.000 0.463 140 P HA -0.248 nan 4.420 nan 0.000 0.217 140 P C 0.518 177.846 177.300 0.047 0.000 1.151 140 P CA 1.373 64.506 63.100 0.055 0.000 0.849 140 P CB 0.182 31.902 31.700 0.034 0.000 0.787 141 E N -0.187 120.043 120.200 0.049 0.000 2.512 141 E HA -0.103 4.248 4.350 0.002 0.000 0.195 141 E C 0.890 177.522 176.600 0.052 0.000 1.083 141 E CA 0.689 57.113 56.400 0.039 0.000 0.873 141 E CB -0.743 28.976 29.700 0.032 0.000 0.897 141 E HN 0.461 nan 8.360 nan 0.000 0.514 142 E N 0.569 120.821 120.200 0.087 0.000 2.481 142 E HA 0.223 4.575 4.350 0.002 0.000 0.198 142 E C 0.180 176.797 176.600 0.029 0.000 1.027 142 E CA -0.046 56.427 56.400 0.121 0.000 0.900 142 E CB 0.501 30.379 29.700 0.297 0.000 0.993 142 E HN 0.184 nan 8.360 nan 0.000 0.482 143 L N 1.680 122.894 121.223 -0.015 0.000 2.346 143 L HA 0.312 4.653 4.340 0.002 0.000 0.276 143 L C -0.291 176.543 176.870 -0.060 0.000 1.006 143 L CA -1.227 53.556 54.840 -0.095 0.000 0.817 143 L CB 1.219 43.212 42.059 -0.110 0.000 1.272 143 L HN -0.084 nan 8.230 nan 0.000 0.421 144 L N 1.642 122.820 121.223 -0.075 0.000 2.492 144 L HA 0.084 4.426 4.340 0.002 0.000 0.280 144 L C 1.331 178.181 176.870 -0.034 0.000 1.240 144 L CA 0.796 55.609 54.840 -0.046 0.000 0.831 144 L CB 0.518 42.549 42.059 -0.047 0.000 1.100 144 L HN 0.896 nan 8.230 nan 0.000 0.505 145 T N -2.263 112.279 114.554 -0.020 0.000 3.391 145 T HA 0.166 4.517 4.350 0.002 0.000 0.233 145 T C 0.508 175.201 174.700 -0.012 0.000 0.960 145 T CA -0.309 61.782 62.100 -0.015 0.000 1.342 145 T CB -0.246 68.617 68.868 -0.009 0.000 1.124 145 T HN 0.244 nan 8.240 nan 0.000 0.396 146 E N 2.337 122.532 120.200 -0.007 0.000 1.802 146 E HA 0.426 4.777 4.350 0.002 0.000 0.265 146 E C -1.139 175.460 176.600 -0.001 0.000 1.168 146 E CA -0.147 56.250 56.400 -0.004 0.000 1.033 146 E CB -0.030 29.669 29.700 -0.002 0.000 1.095 146 E HN 0.352 nan 8.360 nan 0.000 0.436 147 V N 4.308 124.221 119.914 -0.002 0.000 2.385 147 V HA 0.106 4.228 4.120 0.002 0.000 0.269 147 V C 0.391 176.491 176.094 0.011 0.000 1.043 147 V CA -0.712 61.593 62.300 0.008 0.000 0.906 147 V CB 0.406 32.236 31.823 0.011 0.000 0.995 147 V HN 0.435 nan 8.190 nan 0.000 0.467 148 K N 6.675 127.088 120.400 0.022 0.000 2.258 148 K HA 0.529 4.850 4.320 0.002 0.000 0.284 148 K C -2.383 174.248 176.600 0.052 0.000 1.051 148 K CA -1.432 54.870 56.287 0.026 0.000 0.923 148 K CB 0.762 33.277 32.500 0.026 0.000 1.046 148 K HN 0.440 nan 8.250 nan 0.000 0.474 149 P HA -0.069 nan 4.420 nan 0.000 0.264 149 P C -0.924 176.473 177.300 0.161 0.000 1.193 149 P CA -0.244 62.929 63.100 0.121 0.000 0.763 149 P CB 0.515 32.237 31.700 0.037 0.000 0.810 150 N N 4.791 123.622 118.700 0.219 0.000 2.420 150 N HA 0.041 4.782 4.740 0.002 0.000 0.262 150 N C -1.204 174.369 175.510 0.106 0.000 1.144 150 N CA -1.862 51.261 53.050 0.122 0.000 0.952 150 N CB 0.745 39.280 38.487 0.079 0.000 1.081 150 N HN 0.267 nan 8.380 nan 0.000 0.480 151 P HA -0.103 nan 4.420 nan 0.000 0.223 151 P C 0.305 177.616 177.300 0.017 0.000 1.144 151 P CA 0.991 64.122 63.100 0.052 0.000 0.783 151 P CB 0.530 32.251 31.700 0.036 0.000 0.771 152 N N -0.767 117.929 118.700 -0.006 0.000 2.416 152 N HA 0.022 4.764 4.740 0.002 0.000 0.177 152 N C 1.580 177.032 175.510 -0.096 0.000 1.036 152 N CA 0.571 53.596 53.050 -0.041 0.000 0.901 152 N CB -0.164 38.299 38.487 -0.040 0.000 0.976 152 N HN 0.185 nan 8.380 nan 0.000 0.444 153 L N -0.765 120.374 121.223 -0.141 0.000 2.425 153 L HA 0.186 4.528 4.340 0.002 0.000 0.215 153 L C -0.283 176.263 176.870 -0.541 0.000 1.065 153 L CA 0.721 55.345 54.840 -0.359 0.000 0.842 153 L CB -0.207 41.574 42.059 -0.463 0.000 1.033 153 L HN 0.005 nan 8.230 nan 0.000 0.474 154 Y N 0.094 120.389 120.300 -0.008 0.000 2.429 154 Y HA 0.380 4.931 4.550 0.002 0.000 0.342 154 Y C 0.632 176.532 175.900 0.000 0.000 1.004 154 Y CA -1.039 57.061 58.100 -0.000 0.000 1.075 154 Y CB 1.483 39.950 38.460 0.011 0.000 1.214 154 Y HN -0.040 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.302 120.200 0.170 0.000 2.725 155 E HA 0.000 4.351 4.350 0.002 0.000 0.291 155 E CA 0.000 56.456 56.400 0.094 0.000 0.976 155 E CB 0.000 29.739 29.700 0.065 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440