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 3ko9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.402 55.300 0.170 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 R N 1.192 121.658 120.500 -0.056 0.000 2.740 2 R HA 0.994 5.332 4.340 -0.004 0.000 0.282 2 R C -1.288 174.931 176.300 -0.135 0.000 0.969 2 R CA -1.076 54.869 56.100 -0.259 0.000 0.918 2 R CB 2.729 32.799 30.300 -0.383 0.000 1.175 2 R HN 1.005 nan 8.270 nan 0.000 0.464 3 V N 2.473 122.257 119.914 -0.216 0.000 2.851 3 V HA 0.383 4.501 4.120 -0.004 0.000 0.307 3 V C -1.348 174.746 176.094 -0.000 0.000 1.129 3 V CA -0.686 61.595 62.300 -0.032 0.000 0.932 3 V CB 2.481 34.317 31.823 0.023 0.000 1.024 3 V HN 0.462 nan 8.190 nan 0.000 0.426 4 V N 7.738 127.753 119.914 0.168 0.000 2.334 4 V HA 0.518 4.636 4.120 -0.004 0.000 0.281 4 V C -0.096 176.148 176.094 0.250 0.000 1.016 4 V CA -0.307 62.136 62.300 0.239 0.000 0.832 4 V CB 1.383 33.364 31.823 0.264 0.000 0.999 4 V HN 0.668 nan 8.190 nan 0.000 0.439 5 I N 5.307 125.967 120.570 0.149 0.000 2.321 5 I HA 0.426 4.594 4.170 -0.004 0.000 0.291 5 I C 0.080 176.258 176.117 0.102 0.000 0.998 5 I CA -0.119 61.238 61.300 0.096 0.000 1.227 5 I CB 1.257 39.283 38.000 0.043 0.000 1.368 5 I HN 0.563 nan 8.210 nan 0.000 0.466 6 Q N 5.562 125.426 119.800 0.105 0.000 2.337 6 Q HA 0.477 4.815 4.340 -0.004 0.000 0.266 6 Q C -0.578 175.454 176.000 0.054 0.000 1.023 6 Q CA -0.954 54.905 55.803 0.094 0.000 0.829 6 Q CB 2.855 31.692 28.738 0.165 0.000 1.306 6 Q HN 0.454 nan 8.270 nan 0.000 0.449 7 R N 1.877 122.393 120.500 0.026 0.000 2.267 7 R HA 0.345 4.683 4.340 -0.004 0.000 0.319 7 R C -0.741 175.612 176.300 0.088 0.000 1.067 7 R CA -0.227 55.895 56.100 0.037 0.000 0.936 7 R CB 0.441 30.678 30.300 -0.105 0.000 1.006 7 R HN 0.493 nan 8.270 nan 0.000 0.452 8 V N 1.903 121.890 119.914 0.122 0.000 2.735 8 V HA 0.405 4.523 4.120 -0.004 0.000 0.310 8 V C 0.421 176.525 176.094 0.015 0.000 1.061 8 V CA -0.924 61.410 62.300 0.057 0.000 0.913 8 V CB 2.218 34.055 31.823 0.023 0.000 1.005 8 V HN 0.722 nan 8.190 nan 0.000 0.428 9 K N 2.380 122.776 120.400 -0.005 0.000 2.366 9 K HA 0.365 4.682 4.320 -0.004 0.000 0.198 9 K C 0.712 177.266 176.600 -0.076 0.000 1.044 9 K CA 1.141 57.396 56.287 -0.053 0.000 0.973 9 K CB 0.403 32.889 32.500 -0.025 0.000 0.767 9 K HN 1.238 nan 8.250 nan 0.000 0.475 10 G N -0.733 108.037 108.800 -0.049 0.000 2.355 10 G HA2 0.499 4.457 3.960 -0.004 0.000 0.296 10 G HA3 0.499 4.457 3.960 -0.004 0.000 0.296 10 G C -1.932 172.950 174.900 -0.029 0.000 1.507 10 G CA -0.264 44.806 45.100 -0.050 0.000 0.823 10 G HN 0.139 nan 8.290 nan 0.000 0.569 11 A N -0.079 122.722 122.820 -0.033 0.000 2.517 11 A HA 0.805 5.123 4.320 -0.004 0.000 0.297 11 A C -1.131 176.438 177.584 -0.024 0.000 1.050 11 A CA -0.530 51.492 52.037 -0.025 0.000 0.694 11 A CB 1.218 20.197 19.000 -0.035 0.000 1.277 11 A HN 1.041 nan 8.150 nan 0.000 0.400 12 I N 2.514 123.075 120.570 -0.016 0.000 2.382 12 I HA 0.398 4.566 4.170 -0.004 0.000 0.286 12 I C -0.510 175.599 176.117 -0.014 0.000 1.002 12 I CA -0.313 60.979 61.300 -0.013 0.000 1.135 12 I CB 1.621 39.617 38.000 -0.008 0.000 1.288 12 I HN 0.641 nan 8.210 nan 0.000 0.448 13 L N 6.499 127.712 121.223 -0.017 0.000 2.295 13 L HA 0.640 4.978 4.340 -0.004 0.000 0.285 13 L C -0.580 176.281 176.870 -0.015 0.000 1.035 13 L CA 0.158 54.985 54.840 -0.021 0.000 0.806 13 L CB 1.078 43.123 42.059 -0.025 0.000 1.214 13 L HN 0.645 nan 8.230 nan 0.000 0.426 14 S N 3.766 119.453 115.700 -0.022 0.000 2.549 14 S HA 0.648 5.115 4.470 -0.004 0.000 0.280 14 S C -0.441 174.152 174.600 -0.011 0.000 1.109 14 S CA -0.800 57.396 58.200 -0.007 0.000 0.905 14 S CB 1.888 65.092 63.200 0.007 0.000 1.081 14 S HN 0.543 nan 8.310 nan 0.000 0.477 15 V N -0.039 119.888 119.914 0.021 0.000 3.336 15 V HA 0.612 4.729 4.120 -0.004 0.000 0.314 15 V C 0.661 176.815 176.094 0.100 0.000 1.088 15 V CA -1.227 61.107 62.300 0.057 0.000 1.033 15 V CB 0.364 32.221 31.823 0.057 0.000 1.181 15 V HN 0.848 nan 8.190 nan 0.000 0.449 28 E N 2.832 123.053 120.200 0.035 0.000 2.334 28 E HA 0.474 4.822 4.350 -0.004 0.000 0.280 28 E C -0.943 175.669 176.600 0.020 0.000 0.899 28 E CA -0.817 55.598 56.400 0.025 0.000 0.813 28 E CB 1.690 31.405 29.700 0.024 0.000 1.318 28 E HN 0.447 nan 8.360 nan 0.000 0.399 29 I N 3.843 124.421 120.570 0.014 0.000 3.076 29 I HA -0.207 3.961 4.170 -0.004 0.000 0.321 29 I C 0.972 177.095 176.117 0.010 0.000 1.216 29 I CA 0.966 62.271 61.300 0.008 0.000 1.460 29 I CB 0.170 38.173 38.000 0.005 0.000 1.313 29 I HN 0.808 nan 8.210 nan 0.000 0.546 30 I N 1.368 121.943 120.570 0.008 0.000 4.774 30 I HA 0.334 4.502 4.170 -0.004 0.000 0.330 30 I C 0.338 176.460 176.117 0.009 0.000 1.287 30 I CA 0.396 61.703 61.300 0.012 0.000 1.311 30 I CB 0.787 38.799 38.000 0.020 0.000 1.315 30 I HN 0.354 nan 8.210 nan 0.000 0.459 31 S N 0.476 116.177 115.700 0.002 0.000 2.546 31 S HA 0.634 5.102 4.470 -0.004 0.000 0.274 31 S C -1.161 173.432 174.600 -0.012 0.000 1.121 31 S CA -0.539 57.659 58.200 -0.004 0.000 0.887 31 S CB 2.224 65.422 63.200 -0.002 0.000 1.094 31 S HN 0.364 nan 8.310 nan 0.000 0.474 32 E N 1.639 121.828 120.200 -0.018 0.000 2.335 32 E HA 0.576 4.923 4.350 -0.004 0.000 0.280 32 E C -1.545 175.036 176.600 -0.031 0.000 0.918 32 E CA -0.561 55.825 56.400 -0.023 0.000 0.765 32 E CB 1.550 31.238 29.700 -0.019 0.000 1.218 32 E HN 0.682 nan 8.360 nan 0.000 0.425 33 I N 0.099 120.646 120.570 -0.038 0.000 2.892 33 I HA 0.605 4.772 4.170 -0.004 0.000 0.306 33 I C -0.199 175.884 176.117 -0.057 0.000 1.078 33 I CA -0.850 60.422 61.300 -0.047 0.000 1.032 33 I CB 1.889 39.859 38.000 -0.051 0.000 1.229 33 I HN 0.266 nan 8.210 nan 0.000 0.435 34 K N 2.184 122.539 120.400 -0.075 0.000 3.908 34 K HA 0.361 4.678 4.320 -0.004 0.000 0.232 34 K C -0.112 176.380 176.600 -0.180 0.000 1.059 34 K CA -0.646 55.578 56.287 -0.104 0.000 1.818 34 K CB -0.425 32.018 32.500 -0.095 0.000 2.817 34 K HN 0.623 nan 8.250 nan 0.000 0.754 35 N N 0.992 119.504 118.700 -0.312 0.000 2.407 35 N HA 0.121 4.859 4.740 -0.004 0.000 0.250 35 N C 0.563 175.654 175.510 -0.698 0.000 1.236 35 N CA 1.248 53.908 53.050 -0.650 0.000 0.879 35 N CB 0.567 38.385 38.487 -1.115 0.000 1.088 35 N HN 0.643 nan 8.380 nan 0.000 0.450 36 G N 0.853 109.370 108.800 -0.471 0.000 2.292 36 G HA2 0.042 3.999 3.960 -0.004 0.000 0.194 36 G HA3 0.042 3.999 3.960 -0.004 0.000 0.194 36 G C -1.700 173.363 174.900 0.272 0.000 1.329 36 G CA -0.815 44.298 45.100 0.021 0.000 1.100 36 G HN 0.399 nan 8.290 nan 0.000 0.470 37 L N 0.561 121.903 121.223 0.199 0.000 2.362 37 L HA 0.747 5.084 4.340 -0.004 0.000 0.271 37 L C -0.126 176.735 176.870 -0.015 0.000 1.002 37 L CA -0.837 54.073 54.840 0.117 0.000 0.818 37 L CB 2.234 44.367 42.059 0.122 0.000 1.298 37 L HN 0.662 nan 8.230 nan 0.000 0.420 38 I N 1.497 122.028 120.570 -0.064 0.000 2.385 38 I HA 0.378 4.545 4.170 -0.004 0.000 0.294 38 I C -0.910 175.043 176.117 -0.274 0.000 0.988 38 I CA -0.016 61.150 61.300 -0.224 0.000 1.265 38 I CB 0.800 38.625 38.000 -0.292 0.000 1.388 38 I HN 0.631 nan 8.210 nan 0.000 0.480 39 C N 7.403 126.487 119.300 -0.359 0.000 2.322 39 C HA 0.453 4.910 4.460 -0.004 0.000 0.324 39 C C -0.509 174.303 174.990 -0.298 0.000 1.249 39 C CA -0.713 58.172 59.018 -0.222 0.000 1.453 39 C CB -0.081 27.599 27.740 -0.100 0.000 2.145 39 C HN 0.528 nan 8.230 nan 0.000 0.466 40 F N 3.693 123.669 119.950 0.044 0.000 2.404 40 F HA 0.501 5.026 4.527 -0.003 0.000 0.358 40 F C 0.349 176.192 175.800 0.072 0.000 1.120 40 F CA -0.327 57.701 58.000 0.047 0.000 1.144 40 F CB 0.490 39.499 39.000 0.015 0.000 1.133 40 F HN 0.343 nan 8.300 nan 0.000 0.495 41 L N 3.355 124.734 121.223 0.261 0.000 2.349 41 L HA 0.700 5.038 4.340 -0.004 0.000 0.278 41 L C -0.223 176.827 176.870 0.299 0.000 0.996 41 L CA -0.415 54.580 54.840 0.258 0.000 0.825 41 L CB 1.489 43.733 42.059 0.310 0.000 1.243 41 L HN 0.725 nan 8.230 nan 0.000 0.412 42 G N 6.047 115.007 108.800 0.266 0.000 2.437 42 G HA2 0.542 4.499 3.960 -0.004 0.000 0.315 42 G HA3 0.542 4.499 3.960 -0.004 0.000 0.315 42 G C -0.657 174.673 174.900 0.717 0.000 1.210 42 G CA -0.452 44.890 45.100 0.403 0.000 0.943 42 G HN 0.541 nan 8.290 nan 0.000 0.471 43 I N 2.435 123.443 120.570 0.731 0.000 2.396 43 I HA 0.231 4.398 4.170 -0.004 0.000 0.292 43 I C 0.482 176.798 176.117 0.332 0.000 0.999 43 I CA -0.841 60.829 61.300 0.616 0.000 1.310 43 I CB 1.304 39.645 38.000 0.568 0.000 1.404 43 I HN 0.423 nan 8.210 nan 0.000 0.496 44 H N 6.220 125.305 119.070 0.025 0.000 2.482 44 H HA 0.186 4.740 4.556 -0.004 0.000 0.344 44 H C 0.499 175.702 175.328 -0.208 0.000 1.151 44 H CA -0.513 55.284 56.048 -0.419 0.000 1.300 44 H CB 1.688 31.398 29.762 -0.087 0.000 1.494 44 H HN 0.670 nan 8.280 nan 0.000 0.542 45 K N 2.519 122.567 120.400 -0.587 0.000 2.020 45 K HA -0.150 4.168 4.320 -0.004 0.000 0.212 45 K C 0.534 177.101 176.600 -0.055 0.000 1.050 45 K CA 1.585 57.700 56.287 -0.288 0.000 0.929 45 K CB -0.013 32.295 32.500 -0.319 0.000 0.714 45 K HN 0.413 nan 8.250 nan 0.000 0.443 46 N N 1.951 120.802 118.700 0.253 0.000 2.466 46 N HA 0.056 4.794 4.740 -0.004 0.000 0.251 46 N C -0.955 174.663 175.510 0.180 0.000 1.164 46 N CA 0.196 53.365 53.050 0.199 0.000 0.888 46 N CB 0.197 38.780 38.487 0.160 0.000 1.177 46 N HN 0.234 nan 8.380 nan 0.000 0.498 47 D N 0.900 121.376 120.400 0.126 0.000 2.249 47 D HA 0.127 4.764 4.640 -0.004 0.000 0.246 47 D C 1.013 177.361 176.300 0.080 0.000 1.114 47 D CA 0.040 54.126 54.000 0.142 0.000 0.854 47 D CB 1.474 42.403 40.800 0.215 0.000 1.132 47 D HN 0.216 nan 8.370 nan 0.000 0.461 48 T N -0.903 113.781 114.554 0.217 0.000 2.914 48 T HA 0.090 4.438 4.350 -0.004 0.000 0.313 48 T C 1.317 176.355 174.700 0.563 0.000 1.137 48 T CA -0.746 61.527 62.100 0.289 0.000 0.946 48 T CB 0.714 69.709 68.868 0.211 0.000 1.558 48 T HN 0.543 nan 8.240 nan 0.000 0.565 49 W N 0.795 122.245 121.300 0.249 0.000 2.518 49 W HA -0.059 4.599 4.660 -0.004 0.000 0.273 49 W C 1.837 178.427 176.519 0.119 0.000 1.247 49 W CA 0.529 57.984 57.345 0.183 0.000 1.288 49 W CB 0.101 29.623 29.460 0.104 0.000 1.107 49 W HN 0.695 nan 8.180 nan 0.000 0.586 50 E N 0.749 121.052 120.200 0.172 0.000 2.114 50 E HA -0.259 4.088 4.350 -0.004 0.000 0.199 50 E C 1.467 178.075 176.600 0.013 0.000 1.008 50 E CA 1.781 58.214 56.400 0.055 0.000 0.810 50 E CB -0.743 29.011 29.700 0.090 0.000 0.739 50 E HN 0.471 nan 8.360 nan 0.000 0.456 51 D N 0.748 121.192 120.400 0.073 0.000 2.077 51 D HA -0.083 4.554 4.640 -0.004 0.000 0.196 51 D C 2.009 178.309 176.300 0.000 0.000 0.986 51 D CA 1.331 55.366 54.000 0.059 0.000 0.829 51 D CB -0.185 40.696 40.800 0.135 0.000 0.983 51 D HN 0.124 nan 8.370 nan 0.000 0.453 52 A N 1.858 124.650 122.820 -0.047 0.000 1.884 52 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 52 A C 2.203 179.490 177.584 -0.495 0.000 1.197 52 A CA 1.304 53.156 52.037 -0.309 0.000 0.637 52 A CB -0.892 17.752 19.000 -0.593 0.000 0.827 52 A HN 0.135 nan 8.150 nan 0.000 0.450 53 L N -1.803 119.027 121.223 -0.655 0.000 2.010 53 L HA -0.241 4.097 4.340 -0.004 0.000 0.219 53 L C 2.369 179.074 176.870 -0.274 0.000 1.077 53 L CA 2.417 56.934 54.840 -0.538 0.000 0.773 53 L CB -1.784 40.006 42.059 -0.448 0.000 0.892 53 L HN 0.624 nan 8.230 nan 0.000 0.436 54 Y N -0.198 119.955 120.300 -0.245 0.000 2.053 54 Y HA -0.306 4.242 4.550 -0.003 0.000 0.277 54 Y C 2.629 178.436 175.900 -0.155 0.000 1.159 54 Y CA 1.708 59.712 58.100 -0.161 0.000 1.125 54 Y CB -0.121 38.271 38.460 -0.114 0.000 0.969 54 Y HN 0.067 nan 8.280 nan 0.000 0.492 55 I N 0.420 121.027 120.570 0.061 0.000 2.145 55 I HA -0.377 3.790 4.170 -0.004 0.000 0.244 55 I C 2.379 178.444 176.117 -0.087 0.000 1.075 55 I CA 1.876 63.179 61.300 0.006 0.000 1.332 55 I CB -1.394 36.615 38.000 0.016 0.000 1.033 55 I HN 0.380 nan 8.210 nan 0.000 0.410 56 I N 0.020 120.424 120.570 -0.277 0.000 2.072 56 I HA -0.317 3.850 4.170 -0.004 0.000 0.235 56 I C 2.807 178.804 176.117 -0.200 0.000 1.058 56 I CA 1.400 62.436 61.300 -0.439 0.000 1.320 56 I CB -0.625 36.883 38.000 -0.820 0.000 1.047 56 I HN 0.156 nan 8.210 nan 0.000 0.397 57 R N 1.100 121.451 120.500 -0.249 0.000 2.165 57 R HA -0.255 4.083 4.340 -0.004 0.000 0.254 57 R C 2.314 178.504 176.300 -0.183 0.000 1.153 57 R CA 1.809 57.786 56.100 -0.205 0.000 0.971 57 R CB -0.059 30.092 30.300 -0.248 0.000 0.878 57 R HN 0.232 nan 8.270 nan 0.000 0.449 58 K N 0.095 120.353 120.400 -0.236 0.000 2.007 58 K HA -0.088 4.230 4.320 -0.004 0.000 0.206 58 K C 2.210 178.776 176.600 -0.057 0.000 1.047 58 K CA 1.322 57.492 56.287 -0.196 0.000 0.937 58 K CB -0.887 31.451 32.500 -0.269 0.000 0.718 58 K HN 0.289 nan 8.250 nan 0.000 0.438 59 C N 1.127 120.441 119.300 0.024 0.000 2.398 59 C HA -0.108 4.349 4.460 -0.004 0.000 0.279 59 C C 2.668 177.714 174.990 0.094 0.000 1.250 59 C CA 0.771 59.853 59.018 0.107 0.000 1.786 59 C CB -0.928 26.977 27.740 0.275 0.000 2.018 59 C HN 0.352 nan 8.230 nan 0.000 0.494 60 L N -0.148 121.121 121.223 0.076 0.000 2.477 60 L HA 0.079 4.416 4.340 -0.004 0.000 0.220 60 L C 1.443 178.286 176.870 -0.046 0.000 1.106 60 L CA 0.967 55.807 54.840 0.001 0.000 0.851 60 L CB -0.297 41.770 42.059 0.013 0.000 0.994 60 L HN 0.356 nan 8.230 nan 0.000 0.462 61 N N -1.144 117.536 118.700 -0.033 0.000 2.193 61 N HA 0.179 4.916 4.740 -0.004 0.000 0.210 61 N C 0.165 175.669 175.510 -0.009 0.000 1.215 61 N CA -0.172 52.856 53.050 -0.037 0.000 0.901 61 N CB 0.510 38.958 38.487 -0.066 0.000 1.060 61 N HN 0.014 nan 8.380 nan 0.000 0.508 62 L N 1.850 123.069 121.223 -0.007 0.000 2.559 62 L HA 0.030 4.368 4.340 -0.004 0.000 0.274 62 L C 0.175 177.085 176.870 0.066 0.000 1.205 62 L CA 0.424 55.267 54.840 0.005 0.000 0.907 62 L CB 0.362 42.412 42.059 -0.016 0.000 1.153 62 L HN -0.018 nan 8.230 nan 0.000 0.490 63 R N 5.620 126.173 120.500 0.089 0.000 2.565 63 R HA 0.240 4.577 4.340 -0.004 0.000 0.286 63 R C 0.126 176.564 176.300 0.229 0.000 1.256 63 R CA -0.109 56.090 56.100 0.165 0.000 1.238 63 R CB 0.267 30.654 30.300 0.145 0.000 1.153 63 R HN 0.615 nan 8.270 nan 0.000 0.553 64 L N 1.398 122.674 121.223 0.087 0.000 2.818 64 L HA 0.323 4.660 4.340 -0.004 0.000 0.243 64 L C -0.237 176.292 176.870 -0.569 0.000 1.185 64 L CA -0.207 54.563 54.840 -0.118 0.000 0.988 64 L CB 0.248 42.035 42.059 -0.453 0.000 1.292 64 L HN 0.422 nan 8.230 nan 0.000 0.519 65 W N 0.264 121.561 121.300 -0.006 0.000 2.785 65 W HA 0.344 5.004 4.660 -0.001 0.000 0.333 65 W C -0.160 176.258 176.519 -0.169 0.000 1.062 65 W CA -1.040 56.244 57.345 -0.102 0.000 1.233 65 W CB 1.400 30.848 29.460 -0.020 0.000 1.413 65 W HN -0.070 nan 8.180 nan 0.000 0.489 66 N N 1.988 120.668 118.700 -0.033 0.000 2.307 66 N HA -0.084 4.654 4.740 -0.004 0.000 0.230 66 N C 0.066 175.586 175.510 0.015 0.000 1.297 66 N CA 0.666 53.669 53.050 -0.079 0.000 0.884 66 N CB 0.365 38.784 38.487 -0.112 0.000 1.115 66 N HN 0.309 nan 8.380 nan 0.000 0.436 67 N N 0.793 119.487 118.700 -0.009 0.000 2.673 67 N HA 0.038 4.775 4.740 -0.004 0.000 0.265 67 N C -1.752 173.752 175.510 -0.010 0.000 1.709 67 N CA -0.253 52.797 53.050 -0.002 0.000 0.792 67 N CB -0.168 38.322 38.487 0.005 0.000 1.286 67 N HN 0.348 nan 8.380 nan 0.000 0.506 68 D N 1.709 122.101 120.400 -0.013 0.000 3.478 68 D HA -0.243 4.394 4.640 -0.004 0.000 0.219 68 D C 0.447 176.741 176.300 -0.010 0.000 1.143 68 D CA 1.670 55.662 54.000 -0.012 0.000 1.047 68 D CB -0.547 40.247 40.800 -0.010 0.000 0.820 68 D HN 0.900 nan 8.370 nan 0.000 0.393 69 N N 0.155 118.848 118.700 -0.012 0.000 2.317 69 N HA -0.191 4.547 4.740 -0.004 0.000 0.197 69 N C -0.655 174.853 175.510 -0.004 0.000 1.660 69 N CA 0.614 53.660 53.050 -0.006 0.000 3.476 69 N CB -0.381 38.105 38.487 -0.001 0.000 1.292 69 N HN 0.275 nan 8.380 nan 0.000 0.940 70 K N 2.326 122.723 120.400 -0.005 0.000 2.213 70 K HA 0.313 4.630 4.320 -0.004 0.000 0.270 70 K C -0.201 176.384 176.600 -0.025 0.000 1.002 70 K CA -0.243 56.046 56.287 0.004 0.000 0.868 70 K CB 1.766 34.278 32.500 0.020 0.000 1.093 70 K HN 0.200 nan 8.250 nan 0.000 0.454 71 T N -1.162 113.375 114.554 -0.028 0.000 2.813 71 T HA 0.088 4.435 4.350 -0.004 0.000 0.297 71 T C -0.010 174.675 174.700 -0.024 0.000 1.036 71 T CA -0.586 61.422 62.100 -0.153 0.000 1.044 71 T CB 0.022 68.853 68.868 -0.061 0.000 0.993 71 T HN 0.765 nan 8.240 nan 0.000 0.535 72 W N 0.480 121.785 121.300 0.008 0.000 6.562 72 W HA -0.152 4.506 4.660 -0.003 0.000 0.418 72 W C 0.451 176.978 176.519 0.013 0.000 1.645 72 W CA 0.772 58.113 57.345 -0.007 0.000 1.086 72 W CB -1.674 27.772 29.460 -0.023 0.000 2.865 72 W HN 0.986 nan 8.180 nan 0.000 1.517 73 D N -0.607 119.889 120.400 0.161 0.000 2.504 73 D HA 0.054 4.691 4.640 -0.004 0.000 0.276 73 D C 0.799 177.164 176.300 0.108 0.000 1.073 73 D CA 0.749 54.818 54.000 0.116 0.000 0.905 73 D CB 0.426 41.265 40.800 0.065 0.000 1.350 73 D HN -0.242 nan 8.370 nan 0.000 0.496 74 K N 0.900 121.388 120.400 0.147 0.000 2.259 74 K HA 0.429 4.746 4.320 -0.004 0.000 0.249 74 K C -0.592 176.163 176.600 0.259 0.000 0.942 74 K CA -0.711 55.651 56.287 0.124 0.000 0.816 74 K CB 1.603 34.123 32.500 0.034 0.000 1.155 74 K HN 0.221 nan 8.250 nan 0.000 0.428 75 N N -1.871 116.921 118.700 0.154 0.000 2.483 75 N HA 0.203 4.940 4.740 -0.004 0.000 0.285 75 N C 1.043 176.587 175.510 0.056 0.000 1.210 75 N CA -0.793 52.398 53.050 0.235 0.000 0.931 75 N CB 0.275 38.821 38.487 0.098 0.000 1.220 75 N HN 0.116 nan 8.380 nan 0.000 0.542 76 V N -1.504 118.514 119.914 0.173 0.000 2.317 76 V HA -0.318 3.799 4.120 -0.004 0.000 0.251 76 V C 1.924 177.823 176.094 -0.324 0.000 1.065 76 V CA 1.702 63.942 62.300 -0.100 0.000 1.049 76 V CB -1.053 30.803 31.823 0.057 0.000 0.651 76 V HN 0.647 nan 8.190 nan 0.000 0.450 77 K N 0.080 120.253 120.400 -0.378 0.000 2.025 77 K HA -0.158 4.159 4.320 -0.004 0.000 0.207 77 K C 2.058 178.533 176.600 -0.209 0.000 1.049 77 K CA 1.665 57.696 56.287 -0.427 0.000 0.933 77 K CB -0.475 31.816 32.500 -0.348 0.000 0.714 77 K HN 0.486 nan 8.250 nan 0.000 0.438 78 D N 1.075 121.361 120.400 -0.189 0.000 2.133 78 D HA -0.186 4.451 4.640 -0.004 0.000 0.192 78 D C 1.623 177.772 176.300 -0.252 0.000 1.001 78 D CA 1.277 55.174 54.000 -0.171 0.000 0.844 78 D CB -0.091 40.626 40.800 -0.138 0.000 0.944 78 D HN 0.185 nan 8.370 nan 0.000 0.447 79 L N -0.174 120.777 121.223 -0.454 0.000 2.628 79 L HA 0.104 4.441 4.340 -0.004 0.000 0.229 79 L C -0.047 176.538 176.870 -0.476 0.000 1.137 79 L CA -0.172 54.265 54.840 -0.671 0.000 0.909 79 L CB -0.240 40.948 42.059 -1.452 0.000 1.137 79 L HN -0.077 nan 8.230 nan 0.000 0.470 80 N N -0.468 118.110 118.700 -0.203 0.000 2.710 80 N HA -0.236 4.501 4.740 -0.004 0.000 0.249 80 N C -0.303 175.306 175.510 0.165 0.000 1.059 80 N CA 0.723 53.807 53.050 0.057 0.000 0.720 80 N CB -1.097 37.414 38.487 0.040 0.000 0.983 80 N HN 0.205 nan 8.380 nan 0.000 0.544 81 Y N 0.496 120.772 120.300 -0.040 0.000 2.286 81 Y HA 0.397 4.943 4.550 -0.006 0.000 0.347 81 Y C 1.356 177.309 175.900 0.087 0.000 1.351 81 Y CA -0.731 57.325 58.100 -0.075 0.000 1.640 81 Y CB 0.469 38.764 38.460 -0.274 0.000 1.560 81 Y HN 0.068 nan 8.280 nan 0.000 0.574 82 E N 0.199 120.518 120.200 0.199 0.000 2.244 82 E HA 0.563 4.911 4.350 -0.004 0.000 0.266 82 E C -1.651 175.000 176.600 0.086 0.000 0.914 82 E CA -0.820 55.655 56.400 0.125 0.000 0.794 82 E CB 1.766 31.479 29.700 0.021 0.000 1.210 82 E HN 0.202 nan 8.360 nan 0.000 0.414 83 L N 2.367 123.607 121.223 0.028 0.000 2.349 83 L HA 0.334 4.672 4.340 -0.004 0.000 0.278 83 L C -1.148 175.635 176.870 -0.144 0.000 0.996 83 L CA -0.583 54.209 54.840 -0.080 0.000 0.825 83 L CB 1.201 43.144 42.059 -0.193 0.000 1.243 83 L HN 0.354 nan 8.230 nan 0.000 0.412 84 L N 5.537 126.675 121.223 -0.143 0.000 2.264 84 L HA 0.546 4.883 4.340 -0.004 0.000 0.287 84 L C -0.695 176.057 176.870 -0.196 0.000 1.039 84 L CA -0.073 54.677 54.840 -0.149 0.000 0.829 84 L CB 0.285 42.266 42.059 -0.130 0.000 1.211 84 L HN 0.305 nan 8.230 nan 0.000 0.427 85 I N 6.711 127.188 120.570 -0.155 0.000 2.315 85 I HA 0.373 4.541 4.170 -0.004 0.000 0.291 85 I C -0.267 175.891 176.117 0.070 0.000 1.006 85 I CA -0.532 60.712 61.300 -0.093 0.000 1.265 85 I CB 1.194 39.126 38.000 -0.114 0.000 1.387 85 I HN 0.244 nan 8.210 nan 0.000 0.475 86 V N 4.295 124.222 119.914 0.022 0.000 2.483 86 V HA 0.327 4.445 4.120 -0.004 0.000 0.297 86 V C 0.402 176.598 176.094 0.171 0.000 1.027 86 V CA -0.767 61.572 62.300 0.066 0.000 0.855 86 V CB 1.694 33.467 31.823 -0.083 0.000 0.995 86 V HN 0.809 nan 8.190 nan 0.000 0.424 87 S N 3.525 119.322 115.700 0.163 0.000 2.533 87 S HA 0.266 4.733 4.470 -0.004 0.000 0.282 87 S C -0.131 174.505 174.600 0.060 0.000 1.304 87 S CA -0.170 58.121 58.200 0.152 0.000 1.063 87 S CB 0.275 63.443 63.200 -0.054 0.000 0.881 87 S HN 0.721 nan 8.310 nan 0.000 0.493 88 Q N 4.380 124.258 119.800 0.130 0.000 3.090 88 Q HA 0.137 4.475 4.340 -0.004 0.000 0.241 88 Q C 0.335 176.338 176.000 0.004 0.000 0.958 88 Q CA -0.283 55.511 55.803 -0.014 0.000 0.715 88 Q CB 0.606 29.370 28.738 0.044 0.000 1.298 88 Q HN 0.913 nan 8.270 nan 0.000 0.468 89 F N 0.129 120.134 119.950 0.092 0.000 2.236 89 F HA -0.201 4.323 4.527 -0.004 0.000 0.302 89 F C 1.881 177.829 175.800 0.247 0.000 1.073 89 F CA 1.601 59.718 58.000 0.194 0.000 1.336 89 F CB -0.984 38.053 39.000 0.061 0.000 1.040 89 F HN 0.285 nan 8.300 nan 0.000 0.507 90 T N -0.775 113.447 114.554 -0.554 0.000 2.897 90 T HA -0.132 4.215 4.350 -0.004 0.000 0.271 90 T C 1.653 176.414 174.700 0.102 0.000 1.084 90 T CA 1.399 63.383 62.100 -0.193 0.000 1.123 90 T CB -1.085 67.536 68.868 -0.413 0.000 0.865 90 T HN 0.538 nan 8.240 nan 0.000 0.496 91 L N -1.001 120.231 121.223 0.015 0.000 2.633 91 L HA 0.194 4.532 4.340 -0.004 0.000 0.235 91 L C 1.311 178.086 176.870 -0.158 0.000 1.163 91 L CA 0.594 55.394 54.840 -0.067 0.000 0.859 91 L CB -0.502 41.481 42.059 -0.127 0.000 0.973 91 L HN 0.216 nan 8.230 nan 0.000 0.451 92 F N -0.533 119.571 119.950 0.256 0.000 2.682 92 F HA 0.282 4.806 4.527 -0.004 0.000 0.308 92 F C 1.791 177.717 175.800 0.210 0.000 1.093 92 F CA -0.779 57.376 58.000 0.259 0.000 1.244 92 F CB 0.022 39.199 39.000 0.295 0.000 1.052 92 F HN -0.100 nan 8.300 nan 0.000 0.573 93 G N 1.578 110.604 108.800 0.377 0.000 2.272 93 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.274 93 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.274 93 G C -0.059 174.810 174.900 -0.052 0.000 1.136 93 G CA -0.185 44.902 45.100 -0.022 0.000 1.098 93 G HN 0.319 nan 8.290 nan 0.000 0.425 94 N N 0.991 119.638 118.700 -0.089 0.000 2.497 94 N HA 0.249 4.986 4.740 -0.004 0.000 0.271 94 N C 1.353 176.813 175.510 -0.083 0.000 1.142 94 N CA 0.349 53.379 53.050 -0.033 0.000 0.965 94 N CB 0.942 39.438 38.487 0.015 0.000 1.077 94 N HN 0.277 nan 8.380 nan 0.000 0.462 95 T N -1.104 113.422 114.554 -0.047 0.000 3.040 95 T HA 0.207 4.555 4.350 -0.004 0.000 0.266 95 T C 1.621 176.303 174.700 -0.029 0.000 1.005 95 T CA 0.247 62.318 62.100 -0.047 0.000 0.906 95 T CB -0.140 68.703 68.868 -0.041 0.000 1.082 95 T HN 0.460 nan 8.240 nan 0.000 0.531 96 K N 1.639 122.029 120.400 -0.018 0.000 2.283 96 K HA 0.203 4.521 4.320 -0.004 0.000 0.202 96 K C 2.445 179.040 176.600 -0.009 0.000 1.048 96 K CA 1.615 57.897 56.287 -0.009 0.000 0.948 96 K CB -1.460 31.042 32.500 0.002 0.000 0.742 96 K HN 0.787 nan 8.250 nan 0.000 0.458 97 K N 0.094 120.486 120.400 -0.013 0.000 1.964 97 K HA 0.346 4.663 4.320 -0.004 0.000 0.218 97 K C 1.651 178.244 176.600 -0.013 0.000 1.043 97 K CA 1.631 57.911 56.287 -0.011 0.000 0.966 97 K CB -1.091 31.398 32.500 -0.018 0.000 0.739 97 K HN 1.021 nan 8.250 nan 0.000 0.443 98 G N -2.042 106.746 108.800 -0.020 0.000 2.731 98 G HA2 0.318 4.275 3.960 -0.004 0.000 0.309 98 G HA3 0.318 4.275 3.960 -0.004 0.000 0.309 98 G C -0.304 174.584 174.900 -0.019 0.000 1.273 98 G CA 0.228 45.319 45.100 -0.015 0.000 0.798 98 G HN 0.254 nan 8.290 nan 0.000 0.509 99 N N 0.481 119.175 118.700 -0.011 0.000 2.550 99 N HA 0.088 4.826 4.740 -0.004 0.000 0.186 99 N C 0.878 176.386 175.510 -0.003 0.000 1.110 99 N CA 1.025 54.071 53.050 -0.008 0.000 0.912 99 N CB 0.043 38.529 38.487 -0.002 0.000 0.968 99 N HN 0.720 nan 8.380 nan 0.000 0.448 100 K N 2.393 122.789 120.400 -0.007 0.000 2.201 100 K HA 0.394 4.711 4.320 -0.004 0.000 0.278 100 K C -2.629 173.931 176.600 -0.066 0.000 1.027 100 K CA -1.717 54.566 56.287 -0.006 0.000 0.909 100 K CB 0.345 32.851 32.500 0.009 0.000 1.062 100 K HN -0.027 nan 8.250 nan 0.000 0.465 101 P HA 0.353 nan 4.420 nan 0.000 0.286 101 P C -1.302 175.584 177.300 -0.690 0.000 1.261 101 P CA -0.411 62.471 63.100 -0.363 0.000 0.821 101 P CB 1.034 32.511 31.700 -0.371 0.000 1.013 102 D N -0.102 119.909 120.400 -0.649 0.000 2.228 102 D HA 0.437 5.075 4.640 -0.004 0.000 0.247 102 D C -0.771 175.063 176.300 -0.776 0.000 0.995 102 D CA -0.681 52.941 54.000 -0.630 0.000 0.903 102 D CB 0.788 41.490 40.800 -0.164 0.000 1.205 102 D HN 0.192 nan 8.370 nan 0.000 0.459 103 F N -0.907 118.983 119.950 -0.101 0.000 2.791 103 F HA 0.281 4.805 4.527 -0.004 0.000 0.316 103 F C 1.172 176.956 175.800 -0.026 0.000 1.134 103 F CA -0.552 57.475 58.000 0.045 0.000 1.222 103 F CB -0.246 38.852 39.000 0.164 0.000 1.034 103 F HN 0.425 nan 8.300 nan 0.000 0.516 104 H N -0.273 118.874 119.070 0.129 0.000 2.426 104 H HA -0.165 4.388 4.556 -0.004 0.000 0.298 104 H C 2.038 177.342 175.328 -0.038 0.000 1.107 104 H CA 1.321 57.394 56.048 0.042 0.000 1.298 104 H CB 0.142 29.912 29.762 0.013 0.000 1.377 104 H HN 0.165 nan 8.280 nan 0.000 0.519 105 L N 0.239 121.507 121.223 0.076 0.000 2.465 105 L HA 0.115 4.453 4.340 -0.004 0.000 0.224 105 L C 0.905 177.440 176.870 -0.559 0.000 1.145 105 L CA 0.415 55.167 54.840 -0.147 0.000 0.834 105 L CB -0.494 41.619 42.059 0.090 0.000 0.944 105 L HN 0.167 nan 8.230 nan 0.000 0.451 106 A N -0.061 122.593 122.820 -0.277 0.000 2.301 106 A HA 0.273 4.591 4.320 -0.004 0.000 0.298 106 A C 0.285 177.758 177.584 -0.185 0.000 1.185 106 A CA -0.577 51.266 52.037 -0.323 0.000 0.830 106 A CB 0.136 19.257 19.000 0.201 0.000 1.112 106 A HN 0.168 nan 8.150 nan 0.000 0.508 107 K N 2.381 122.666 120.400 -0.192 0.000 2.511 107 K HA -0.018 4.299 4.320 -0.004 0.000 0.280 107 K C 0.494 177.100 176.600 0.010 0.000 1.008 107 K CA 0.014 56.250 56.287 -0.085 0.000 1.050 107 K CB 0.512 32.975 32.500 -0.063 0.000 0.889 107 K HN 0.841 nan 8.250 nan 0.000 0.484 108 E N 5.797 125.991 120.200 -0.010 0.000 2.390 108 E HA 0.046 4.394 4.350 -0.004 0.000 0.261 108 E C -2.094 174.533 176.600 0.046 0.000 1.076 108 E CA -1.746 54.651 56.400 -0.004 0.000 0.905 108 E CB 0.706 30.394 29.700 -0.020 0.000 0.984 108 E HN 0.413 nan 8.360 nan 0.000 0.427 109 P HA -0.137 nan 4.420 nan 0.000 0.223 109 P C 0.328 177.694 177.300 0.110 0.000 1.140 109 P CA 1.523 64.741 63.100 0.197 0.000 0.783 109 P CB 0.132 31.904 31.700 0.120 0.000 0.759 110 N N -0.784 117.936 118.700 0.034 0.000 2.148 110 N HA -0.073 4.665 4.740 -0.004 0.000 0.186 110 N C 1.616 177.109 175.510 -0.028 0.000 1.031 110 N CA 0.799 53.848 53.050 -0.001 0.000 0.848 110 N CB -0.209 38.278 38.487 -0.000 0.000 1.005 110 N HN 0.216 nan 8.380 nan 0.000 0.427 111 E N 0.547 120.740 120.200 -0.012 0.000 2.170 111 E HA 0.040 4.387 4.350 -0.004 0.000 0.191 111 E C 1.961 178.578 176.600 0.027 0.000 0.981 111 E CA 0.423 56.823 56.400 -0.001 0.000 0.830 111 E CB 0.020 29.712 29.700 -0.013 0.000 0.775 111 E HN 0.333 nan 8.360 nan 0.000 0.470 112 A N 1.800 124.636 122.820 0.028 0.000 1.892 112 A HA -0.214 4.103 4.320 -0.004 0.000 0.218 112 A C 2.227 179.699 177.584 -0.188 0.000 1.188 112 A CA 1.316 53.413 52.037 0.099 0.000 0.631 112 A CB -0.646 18.528 19.000 0.290 0.000 0.822 112 A HN 0.260 nan 8.150 nan 0.000 0.447 113 L N -0.199 120.603 121.223 -0.703 0.000 2.012 113 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 113 L C 2.249 178.979 176.870 -0.234 0.000 1.073 113 L CA 1.948 56.216 54.840 -0.953 0.000 0.748 113 L CB -0.372 41.208 42.059 -0.798 0.000 0.891 113 L HN 0.440 nan 8.230 nan 0.000 0.431 114 I N -1.380 119.141 120.570 -0.081 0.000 2.226 114 I HA -0.310 3.857 4.170 -0.004 0.000 0.245 114 I C 2.280 178.481 176.117 0.141 0.000 1.100 114 I CA 1.580 62.901 61.300 0.036 0.000 1.374 114 I CB -0.274 37.750 38.000 0.041 0.000 1.057 114 I HN 0.279 nan 8.210 nan 0.000 0.413 115 F N -0.128 119.844 119.950 0.037 0.000 2.365 115 F HA -0.276 4.249 4.527 -0.003 0.000 0.300 115 F C 2.341 178.266 175.800 0.208 0.000 1.090 115 F CA 1.131 59.208 58.000 0.128 0.000 1.408 115 F CB -0.072 39.017 39.000 0.147 0.000 1.060 115 F HN 0.065 nan 8.300 nan 0.000 0.534 116 Y N 0.648 120.990 120.300 0.071 0.000 2.286 116 Y HA -0.133 4.414 4.550 -0.004 0.000 0.293 116 Y C 1.997 177.929 175.900 0.054 0.000 1.124 116 Y CA 1.506 59.651 58.100 0.075 0.000 1.178 116 Y CB -0.453 38.057 38.460 0.084 0.000 1.010 116 Y HN -0.086 nan 8.280 nan 0.000 0.536 117 N N 0.510 119.275 118.700 0.108 0.000 2.331 117 N HA -0.104 4.634 4.740 -0.004 0.000 0.180 117 N C 1.330 176.829 175.510 -0.017 0.000 1.019 117 N CA 1.260 54.331 53.050 0.034 0.000 0.881 117 N CB -0.159 38.375 38.487 0.078 0.000 0.972 117 N HN 0.466 nan 8.380 nan 0.000 0.435 118 K N 0.322 120.705 120.400 -0.028 0.000 2.243 118 K HA 0.160 4.478 4.320 -0.004 0.000 0.201 118 K C 1.857 178.533 176.600 0.126 0.000 1.051 118 K CA 0.328 56.598 56.287 -0.029 0.000 0.970 118 K CB 0.276 32.669 32.500 -0.178 0.000 0.755 118 K HN 0.138 nan 8.250 nan 0.000 0.465 119 I N 1.407 121.979 120.570 0.004 0.000 2.202 119 I HA -0.236 3.932 4.170 -0.004 0.000 0.242 119 I C 1.936 178.028 176.117 -0.042 0.000 1.091 119 I CA 0.893 62.132 61.300 -0.103 0.000 1.368 119 I CB -0.138 37.742 38.000 -0.199 0.000 1.058 119 I HN 0.076 nan 8.210 nan 0.000 0.410 120 I N 0.456 120.991 120.570 -0.057 0.000 2.567 120 I HA -0.259 3.909 4.170 -0.004 0.000 0.257 120 I C 1.841 178.009 176.117 0.086 0.000 1.184 120 I CA 1.586 62.911 61.300 0.041 0.000 1.451 120 I CB -1.476 36.447 38.000 -0.129 0.000 1.089 120 I HN 0.245 nan 8.210 nan 0.000 0.441 121 D N 0.775 121.207 120.400 0.053 0.000 2.123 121 D HA -0.195 4.442 4.640 -0.004 0.000 0.200 121 D C 2.182 178.536 176.300 0.089 0.000 0.976 121 D CA 0.982 55.020 54.000 0.063 0.000 0.831 121 D CB 0.152 40.975 40.800 0.039 0.000 0.974 121 D HN 0.223 nan 8.370 nan 0.000 0.469 122 E N -0.884 119.372 120.200 0.094 0.000 2.230 122 E HA -0.047 4.301 4.350 -0.004 0.000 0.192 122 E C 1.420 178.011 176.600 -0.015 0.000 0.987 122 E CA 0.517 56.947 56.400 0.050 0.000 0.841 122 E CB -0.190 29.538 29.700 0.046 0.000 0.783 122 E HN 0.188 nan 8.360 nan 0.000 0.481 123 F N 1.171 121.125 119.950 0.006 0.000 2.134 123 F HA -0.072 4.453 4.527 -0.004 0.000 0.299 123 F C 2.050 177.881 175.800 0.052 0.000 1.097 123 F CA 1.330 59.342 58.000 0.021 0.000 1.264 123 F CB -0.169 38.829 39.000 -0.003 0.000 1.001 123 F HN 0.005 nan 8.300 nan 0.000 0.479 124 K N -0.178 120.352 120.400 0.218 0.000 2.062 124 K HA -0.152 4.166 4.320 -0.004 0.000 0.205 124 K C 2.165 178.815 176.600 0.084 0.000 1.051 124 K CA 1.008 57.360 56.287 0.108 0.000 0.941 124 K CB -0.161 32.377 32.500 0.063 0.000 0.719 124 K HN 0.125 nan 8.250 nan 0.000 0.440 125 K N 1.120 121.571 120.400 0.086 0.000 2.026 125 K HA -0.171 4.146 4.320 -0.004 0.000 0.208 125 K C 2.194 178.842 176.600 0.080 0.000 1.048 125 K CA 1.494 57.822 56.287 0.068 0.000 0.929 125 K CB 0.128 32.668 32.500 0.066 0.000 0.713 125 K HN 0.186 nan 8.250 nan 0.000 0.439 126 Q N -0.958 118.902 119.800 0.099 0.000 1.994 126 Q HA -0.160 4.178 4.340 -0.004 0.000 0.198 126 Q C 1.890 178.001 176.000 0.184 0.000 0.976 126 Q CA 1.300 57.164 55.803 0.102 0.000 0.828 126 Q CB -0.237 28.535 28.738 0.057 0.000 0.894 126 Q HN 0.270 nan 8.270 nan 0.000 0.432 127 Y N 0.786 121.127 120.300 0.068 0.000 2.586 127 Y HA 0.071 4.618 4.550 -0.005 0.000 0.240 127 Y C 0.427 176.351 175.900 0.040 0.000 0.998 127 Y CA 0.605 58.740 58.100 0.058 0.000 1.019 127 Y CB 0.120 38.631 38.460 0.085 0.000 1.047 127 Y HN 0.053 nan 8.280 nan 0.000 0.468 128 N N 0.442 119.076 118.700 -0.109 0.000 2.929 128 N HA 0.011 4.749 4.740 -0.004 0.000 0.245 128 N C -0.800 174.544 175.510 -0.276 0.000 1.081 128 N CA 0.310 53.176 53.050 -0.306 0.000 1.048 128 N CB 0.616 38.703 38.487 -0.667 0.000 1.629 128 N HN 0.605 nan 8.380 nan 0.000 0.598 129 D N 1.382 121.703 120.400 -0.132 0.000 2.371 129 D HA -0.121 4.517 4.640 -0.004 0.000 0.221 129 D C 0.569 176.807 176.300 -0.104 0.000 0.986 129 D CA 0.380 54.330 54.000 -0.083 0.000 0.899 129 D CB 0.408 41.189 40.800 -0.033 0.000 0.902 129 D HN 0.547 nan 8.370 nan 0.000 0.530 130 D N 0.811 121.121 120.400 -0.150 0.000 2.194 130 D HA -0.098 4.539 4.640 -0.004 0.000 0.204 130 D C 1.474 177.687 176.300 -0.145 0.000 0.964 130 D CA 0.818 54.740 54.000 -0.129 0.000 0.846 130 D CB 0.147 40.874 40.800 -0.122 0.000 0.962 130 D HN -0.067 nan 8.370 nan 0.000 0.490 131 K N -0.079 120.176 120.400 -0.241 0.000 2.404 131 K HA 0.131 4.448 4.320 -0.004 0.000 0.194 131 K C -0.041 176.507 176.600 -0.085 0.000 1.023 131 K CA -0.051 56.122 56.287 -0.190 0.000 1.094 131 K CB 1.261 33.535 32.500 -0.376 0.000 0.841 131 K HN 0.264 nan 8.250 nan 0.000 0.523 132 I N 2.824 123.340 120.570 -0.090 0.000 2.359 132 I HA 0.192 4.359 4.170 -0.004 0.000 0.284 132 I C 0.099 176.178 176.117 -0.064 0.000 1.018 132 I CA -0.585 60.668 61.300 -0.080 0.000 1.173 132 I CB 1.047 39.011 38.000 -0.060 0.000 1.326 132 I HN -0.233 nan 8.210 nan 0.000 0.462 133 K N 6.955 127.315 120.400 -0.066 0.000 2.168 133 K HA 0.772 5.090 4.320 -0.004 0.000 0.239 133 K C -0.189 176.397 176.600 -0.023 0.000 0.999 133 K CA -0.634 55.631 56.287 -0.035 0.000 0.900 133 K CB 2.685 35.165 32.500 -0.033 0.000 1.111 133 K HN 0.630 nan 8.250 nan 0.000 0.452 134 I N -3.769 116.818 120.570 0.029 0.000 3.279 134 I HA 0.665 4.833 4.170 -0.004 0.000 0.315 134 I C 0.200 176.378 176.117 0.101 0.000 1.187 134 I CA -1.227 60.137 61.300 0.107 0.000 0.953 134 I CB 1.907 40.030 38.000 0.204 0.000 1.279 134 I HN 0.508 nan 8.210 nan 0.000 0.465 135 G N 0.161 109.049 108.800 0.147 0.000 2.583 135 G HA2 0.655 4.612 3.960 -0.004 0.000 0.280 135 G HA3 0.655 4.612 3.960 -0.004 0.000 0.280 135 G C -0.874 174.078 174.900 0.087 0.000 1.376 135 G CA -0.388 44.755 45.100 0.071 0.000 1.043 135 G HN 0.926 nan 8.290 nan 0.000 0.538 136 K N -0.562 119.860 120.400 0.038 0.000 2.281 136 K HA 0.479 4.797 4.320 -0.004 0.000 0.272 136 K C 0.572 177.185 176.600 0.021 0.000 1.048 136 K CA -0.783 55.538 56.287 0.056 0.000 0.898 136 K CB 0.637 33.164 32.500 0.045 0.000 1.128 136 K HN 0.518 nan 8.250 nan 0.000 0.460 137 F N 2.459 122.345 119.950 -0.106 0.000 2.120 137 F HA -0.114 4.410 4.527 -0.004 0.000 0.300 137 F C 2.087 177.840 175.800 -0.078 0.000 1.095 137 F CA 2.883 60.764 58.000 -0.198 0.000 1.249 137 F CB -0.003 38.823 39.000 -0.289 0.000 0.995 137 F HN 0.637 nan 8.300 nan 0.000 0.480 138 G N 0.222 109.104 108.800 0.136 0.000 2.434 138 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.214 138 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.214 138 G C 0.642 175.536 174.900 -0.010 0.000 1.202 138 G CA 0.373 45.519 45.100 0.077 0.000 0.788 138 G HN 0.344 nan 8.290 nan 0.000 0.539 139 N N -0.398 118.311 118.700 0.015 0.000 2.399 139 N HA 0.080 4.817 4.740 -0.004 0.000 0.250 139 N C -0.754 174.786 175.510 0.050 0.000 1.272 139 N CA -0.437 52.642 53.050 0.048 0.000 0.928 139 N CB 0.687 39.211 38.487 0.061 0.000 1.158 139 N HN 0.227 nan 8.380 nan 0.000 0.463 140 Y N 1.162 121.452 120.300 -0.017 0.000 2.544 140 Y HA 0.094 4.641 4.550 -0.004 0.000 0.330 140 Y C -0.207 175.688 175.900 -0.008 0.000 1.136 140 Y CA 0.260 58.351 58.100 -0.014 0.000 1.417 140 Y CB 0.282 38.738 38.460 -0.006 0.000 1.229 140 Y HN 0.356 nan 8.280 nan 0.000 0.532 141 M N 5.417 124.659 119.600 -0.597 0.000 2.537 141 M HA 0.273 4.751 4.480 -0.004 0.000 0.324 141 M C -0.951 174.934 176.300 -0.693 0.000 1.187 141 M CA -0.630 54.389 55.300 -0.468 0.000 0.993 141 M CB 1.723 34.183 32.600 -0.233 0.000 1.666 141 M HN 0.748 nan 8.290 nan 0.000 0.461 142 N N 1.963 120.465 118.700 -0.329 0.000 2.442 142 N HA 0.562 5.299 4.740 -0.004 0.000 0.274 142 N C -1.828 173.632 175.510 -0.085 0.000 1.002 142 N CA -0.381 52.557 53.050 -0.186 0.000 0.910 142 N CB 1.077 39.541 38.487 -0.038 0.000 1.244 142 N HN 0.539 nan 8.380 nan 0.000 0.492 143 I N 1.979 122.517 120.570 -0.054 0.000 2.420 143 I HA 0.268 4.435 4.170 -0.004 0.000 0.282 143 I C -0.870 175.256 176.117 0.015 0.000 1.019 143 I CA -0.875 60.420 61.300 -0.009 0.000 1.130 143 I CB 1.515 39.529 38.000 0.023 0.000 1.262 143 I HN 0.419 nan 8.210 nan 0.000 0.454 144 D N 6.029 126.434 120.400 0.009 0.000 2.325 144 D HA 0.316 4.953 4.640 -0.004 0.000 0.251 144 D C -0.480 175.830 176.300 0.017 0.000 1.196 144 D CA 0.227 54.235 54.000 0.014 0.000 0.866 144 D CB 1.582 42.387 40.800 0.008 0.000 1.101 144 D HN 0.091 nan 8.370 nan 0.000 0.476 145 V N 2.946 122.878 119.914 0.030 0.000 2.444 145 V HA 0.303 4.421 4.120 -0.004 0.000 0.294 145 V C 0.139 176.249 176.094 0.027 0.000 1.022 145 V CA -0.772 61.548 62.300 0.034 0.000 0.850 145 V CB 2.051 33.917 31.823 0.073 0.000 0.992 145 V HN 0.505 nan 8.190 nan 0.000 0.426 146 T N 4.979 119.543 114.554 0.016 0.000 2.723 146 T HA 0.269 4.616 4.350 -0.004 0.000 0.297 146 T C 0.165 174.880 174.700 0.024 0.000 0.925 146 T CA -0.290 61.819 62.100 0.014 0.000 1.030 146 T CB -0.160 68.710 68.868 0.003 0.000 0.905 146 T HN 0.542 nan 8.240 nan 0.000 0.502 147 N N 3.363 122.081 118.700 0.030 0.000 2.472 147 N HA 0.125 4.863 4.740 -0.004 0.000 0.277 147 N C -0.645 174.885 175.510 0.034 0.000 1.081 147 N CA -0.318 52.755 53.050 0.038 0.000 0.973 147 N CB 1.360 39.872 38.487 0.040 0.000 1.105 147 N HN 0.568 nan 8.380 nan 0.000 0.470 148 D N 1.556 121.982 120.400 0.043 0.000 2.485 148 D HA 0.458 5.096 4.640 -0.004 0.000 0.229 148 D C 0.803 177.119 176.300 0.028 0.000 1.101 148 D CA -0.280 53.748 54.000 0.048 0.000 0.906 148 D CB -0.005 40.850 40.800 0.093 0.000 1.019 148 D HN 0.764 nan 8.370 nan 0.000 0.516 149 G N 4.315 113.125 108.800 0.017 0.000 3.432 149 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.188 149 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.188 149 G C -1.880 173.029 174.900 0.015 0.000 2.301 149 G CA -0.176 44.927 45.100 0.005 0.000 1.337 149 G HN 0.573 nan 8.290 nan 0.000 0.406 150 P HA 0.713 nan 4.420 nan 0.000 0.276 150 P C -1.128 176.194 177.300 0.036 0.000 1.252 150 P CA -0.291 62.825 63.100 0.027 0.000 0.802 150 P CB 2.093 33.811 31.700 0.030 0.000 1.035 151 V N 1.162 121.095 119.914 0.032 0.000 2.443 151 V HA 0.323 4.440 4.120 -0.004 0.000 0.293 151 V C -0.130 175.991 176.094 0.045 0.000 1.021 151 V CA -0.280 62.053 62.300 0.054 0.000 0.848 151 V CB 1.718 33.567 31.823 0.043 0.000 0.998 151 V HN 0.707 nan 8.190 nan 0.000 0.424 152 T N 6.327 120.912 114.554 0.052 0.000 2.807 152 T HA 0.671 5.019 4.350 -0.004 0.000 0.279 152 T C -0.586 174.144 174.700 0.049 0.000 0.993 152 T CA -0.401 61.733 62.100 0.057 0.000 0.970 152 T CB 1.457 70.357 68.868 0.053 0.000 0.950 152 T HN 0.277 nan 8.240 nan 0.000 0.441 153 I N 2.905 123.513 120.570 0.063 0.000 2.545 153 I HA 0.394 4.562 4.170 -0.004 0.000 0.292 153 I C -1.094 175.098 176.117 0.126 0.000 1.040 153 I CA -1.027 60.307 61.300 0.056 0.000 1.068 153 I CB 2.107 40.110 38.000 0.005 0.000 1.251 153 I HN 0.724 nan 8.210 nan 0.000 0.424 154 Y N 6.648 126.941 120.300 -0.012 0.000 2.364 154 Y HA 0.665 5.213 4.550 -0.004 0.000 0.340 154 Y C -0.872 175.029 175.900 0.001 0.000 0.975 154 Y CA -0.594 57.503 58.100 -0.006 0.000 1.089 154 Y CB 1.479 39.926 38.460 -0.022 0.000 1.192 154 Y HN 0.380 nan 8.280 nan 0.000 0.454 155 I N 6.047 126.263 120.570 -0.590 0.000 2.478 155 I HA 0.247 4.415 4.170 -0.004 0.000 0.287 155 I C -1.371 174.331 176.117 -0.692 0.000 1.042 155 I CA -0.765 60.284 61.300 -0.418 0.000 1.067 155 I CB 1.761 39.700 38.000 -0.102 0.000 1.233 155 I HN 0.543 nan 8.210 nan 0.000 0.431 156 D N 4.405 124.498 120.400 -0.511 0.000 2.381 156 D HA 0.206 4.844 4.640 -0.004 0.000 0.235 156 D C 1.152 177.292 176.300 -0.266 0.000 1.068 156 D CA -0.277 53.511 54.000 -0.353 0.000 0.832 156 D CB 1.934 42.678 40.800 -0.093 0.000 1.101 156 D HN 0.674 nan 8.370 nan 0.000 0.515 157 T N 1.045 115.396 114.554 -0.339 0.000 2.720 157 T HA -0.207 4.140 4.350 -0.004 0.000 0.268 157 T C 1.508 176.040 174.700 -0.281 0.000 1.037 157 T CA 1.231 63.089 62.100 -0.403 0.000 1.144 157 T CB -0.632 68.030 68.868 -0.342 0.000 0.864 157 T HN 0.584 nan 8.240 nan 0.000 0.444 158 H N 1.521 120.516 119.070 -0.125 0.000 2.557 158 H HA 0.062 4.615 4.556 -0.004 0.000 0.287 158 H C -0.247 175.029 175.328 -0.086 0.000 1.043 158 H CA 0.172 56.159 56.048 -0.102 0.000 1.226 158 H CB -0.144 29.572 29.762 -0.076 0.000 1.361 158 H HN 0.397 nan 8.280 nan 0.000 0.592 159 D N 0.368 120.763 120.400 -0.009 0.000 2.249 159 D HA 0.503 5.141 4.640 -0.004 0.000 0.246 159 D C 0.661 176.922 176.300 -0.065 0.000 1.114 159 D CA 0.685 54.674 54.000 -0.017 0.000 0.854 159 D CB 0.979 41.778 40.800 -0.002 0.000 1.132 159 D HN 0.319 nan 8.370 nan 0.000 0.461 160 I N 0.000 120.547 120.570 -0.039 0.000 2.984 160 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 160 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 160 I CB 0.000 38.004 38.000 0.006 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494