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 2b7x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG YTXXXXXXXX XXXSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYK 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 0.000 175.865 176.300 -0.725 0.000 1.140 1 M CA 0.000 54.948 55.300 -0.586 0.000 0.988 1 M CB 0.000 32.127 32.600 -0.788 0.000 1.302 2 N N 0.725 119.097 118.700 -0.546 0.000 3.102 2 N HA 0.500 5.240 4.740 -0.000 0.000 0.299 2 N C 0.220 175.551 175.510 -0.299 0.000 1.482 2 N CA -0.786 52.071 53.050 -0.321 0.000 0.785 2 N CB 0.467 38.946 38.487 -0.014 0.000 1.680 2 N HN 0.599 nan 8.380 nan 0.000 0.594 3 I N -0.187 120.322 120.570 -0.102 0.000 2.103 3 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 3 I C 1.327 177.317 176.117 -0.210 0.000 1.036 3 I CA 1.724 62.920 61.300 -0.174 0.000 1.300 3 I CB -0.585 37.203 38.000 -0.354 0.000 1.010 3 I HN 0.615 nan 8.210 nan 0.000 0.406 4 F N 1.028 120.977 119.950 -0.002 0.000 2.010 4 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 4 F C 2.569 178.391 175.800 0.036 0.000 1.146 4 F CA 2.232 60.324 58.000 0.153 0.000 1.181 4 F CB -1.126 37.957 39.000 0.138 0.000 0.965 4 F HN 0.140 nan 8.300 nan 0.000 0.480 5 E N -0.025 120.250 120.200 0.125 0.000 2.333 5 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 5 E C 1.985 178.496 176.600 -0.148 0.000 1.010 5 E CA 1.210 57.587 56.400 -0.038 0.000 0.841 5 E CB -0.353 29.279 29.700 -0.114 0.000 0.757 5 E HN 0.539 nan 8.360 nan 0.000 0.508 6 M N 0.656 120.103 119.600 -0.254 0.000 2.073 6 M HA -0.128 4.352 4.480 -0.000 0.000 0.259 6 M C 2.188 178.416 176.300 -0.119 0.000 1.079 6 M CA 1.373 56.467 55.300 -0.342 0.000 1.131 6 M CB -0.055 32.305 32.600 -0.401 0.000 1.316 6 M HN 0.123 nan 8.290 nan 0.000 0.415 7 L N 0.315 121.469 121.223 -0.115 0.000 2.129 7 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 7 L C 2.873 179.612 176.870 -0.218 0.000 1.087 7 L CA 1.192 55.927 54.840 -0.175 0.000 0.757 7 L CB -0.703 41.207 42.059 -0.249 0.000 0.896 7 L HN 0.414 nan 8.230 nan 0.000 0.434 8 R N 0.394 120.772 120.500 -0.203 0.000 2.075 8 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 8 R C 1.958 178.205 176.300 -0.088 0.000 1.126 8 R CA 1.482 57.453 56.100 -0.216 0.000 0.963 8 R CB -0.490 29.718 30.300 -0.153 0.000 0.858 8 R HN 0.230 nan 8.270 nan 0.000 0.435 9 I N 1.252 121.812 120.570 -0.017 0.000 2.916 9 I HA -0.150 4.020 4.170 -0.000 0.000 0.267 9 I C 1.220 177.373 176.117 0.059 0.000 1.263 9 I CA 1.157 62.487 61.300 0.050 0.000 1.471 9 I CB -0.562 37.541 38.000 0.172 0.000 1.089 9 I HN 0.011 nan 8.210 nan 0.000 0.468 10 D N -0.478 119.943 120.400 0.035 0.000 2.423 10 D HA 0.066 4.706 4.640 -0.000 0.000 0.208 10 D C 1.482 177.793 176.300 0.017 0.000 1.068 10 D CA 0.434 54.463 54.000 0.048 0.000 0.860 10 D CB 0.508 41.362 40.800 0.091 0.000 0.992 10 D HN 0.192 nan 8.370 nan 0.000 0.504 11 E N -0.047 120.130 120.200 -0.038 0.000 2.630 11 E HA 0.260 4.610 4.350 -0.000 0.000 0.218 11 E C 1.093 177.680 176.600 -0.021 0.000 0.977 11 E CA -0.047 56.346 56.400 -0.013 0.000 1.038 11 E CB 1.195 30.871 29.700 -0.039 0.000 1.051 11 E HN 0.153 nan 8.360 nan 0.000 0.487 12 G N 2.283 111.063 108.800 -0.034 0.000 2.586 12 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.308 12 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.308 12 G C -0.322 174.554 174.900 -0.040 0.000 1.317 12 G CA 0.369 45.453 45.100 -0.028 0.000 0.922 12 G HN 0.256 nan 8.290 nan 0.000 0.551 13 L N -0.494 120.720 121.223 -0.016 0.000 2.595 13 L HA 0.696 5.036 4.340 -0.000 0.000 0.259 13 L C 0.018 176.895 176.870 0.011 0.000 1.033 13 L CA -0.477 54.355 54.840 -0.012 0.000 0.901 13 L CB 1.259 43.301 42.059 -0.027 0.000 1.151 13 L HN 0.738 nan 8.230 nan 0.000 0.453 14 R N 2.770 123.290 120.500 0.033 0.000 2.500 14 R HA 0.636 4.976 4.340 -0.000 0.000 0.277 14 R C 0.094 176.418 176.300 0.040 0.000 1.026 14 R CA -0.585 55.538 56.100 0.039 0.000 1.058 14 R CB 1.306 31.644 30.300 0.063 0.000 1.078 14 R HN 0.585 nan 8.270 nan 0.000 0.509 15 L N 0.473 121.715 121.223 0.031 0.000 2.920 15 L HA 0.306 4.646 4.340 -0.000 0.000 0.257 15 L C -0.144 176.745 176.870 0.032 0.000 1.150 15 L CA 0.664 55.520 54.840 0.027 0.000 0.959 15 L CB 0.174 42.241 42.059 0.014 0.000 1.321 15 L HN 0.379 nan 8.230 nan 0.000 0.555 16 K N 0.278 120.699 120.400 0.034 0.000 2.316 16 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 16 K C 0.948 177.584 176.600 0.060 0.000 0.934 16 K CA -0.690 55.618 56.287 0.036 0.000 0.802 16 K CB 1.766 34.271 32.500 0.008 0.000 1.171 16 K HN -0.249 nan 8.250 nan 0.000 0.426 17 I N 2.166 122.794 120.570 0.096 0.000 4.215 17 I HA -0.366 3.804 4.170 -0.000 0.000 0.124 17 I C 0.861 177.111 176.117 0.222 0.000 0.707 17 I CA 2.116 63.528 61.300 0.186 0.000 0.818 17 I CB -1.310 36.834 38.000 0.240 0.000 0.653 17 I HN 0.776 nan 8.210 nan 0.000 0.249 18 Y N -0.606 119.691 120.300 -0.005 0.000 2.521 18 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 18 Y C -0.733 175.139 175.900 -0.047 0.000 1.121 18 Y CA -1.472 56.615 58.100 -0.021 0.000 1.037 18 Y CB 0.953 39.387 38.460 -0.044 0.000 1.330 18 Y HN -0.036 nan 8.280 nan 0.000 0.452 19 K N 4.805 125.217 120.400 0.020 0.000 2.290 19 K HA 0.123 4.443 4.320 -0.000 0.000 0.250 19 K C -0.940 175.732 176.600 0.120 0.000 1.092 19 K CA -0.229 56.022 56.287 -0.060 0.000 1.006 19 K CB 0.335 32.824 32.500 -0.019 0.000 1.549 19 K HN 0.954 nan 8.250 nan 0.000 0.436 20 D N 2.522 122.994 120.400 0.119 0.000 6.372 20 D HA -0.217 4.423 4.640 -0.000 0.000 0.176 20 D C 0.900 177.335 176.300 0.224 0.000 1.233 20 D CA 0.801 55.014 54.000 0.356 0.000 0.829 20 D CB -0.529 40.352 40.800 0.135 0.000 1.370 20 D HN 0.561 nan 8.370 nan 0.000 0.761 21 T N -0.779 113.910 114.554 0.225 0.000 4.776 21 T HA 0.013 4.363 4.350 -0.000 0.000 0.241 21 T C 0.675 175.405 174.700 0.050 0.000 0.809 21 T CA -0.039 62.138 62.100 0.129 0.000 1.951 21 T CB 0.461 69.428 68.868 0.166 0.000 1.929 21 T HN 0.319 nan 8.240 nan 0.000 0.316 22 E N 0.520 120.708 120.200 -0.020 0.000 3.170 22 E HA 0.445 4.795 4.350 -0.000 0.000 0.212 22 E C 0.396 176.795 176.600 -0.334 0.000 1.143 22 E CA -0.057 56.264 56.400 -0.132 0.000 1.139 22 E CB -0.481 29.152 29.700 -0.112 0.000 1.346 22 E HN 1.053 nan 8.360 nan 0.000 0.432 23 G N 2.211 110.872 108.800 -0.233 0.000 2.147 23 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 23 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 23 G C -0.511 174.252 174.900 -0.228 0.000 1.005 23 G CA 0.098 45.046 45.100 -0.252 0.000 0.713 23 G HN 0.505 nan 8.290 nan 0.000 0.515 24 Y N -1.107 119.094 120.300 -0.164 0.000 2.350 24 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 24 Y C -0.070 175.587 175.900 -0.404 0.000 0.961 24 Y CA -1.455 56.549 58.100 -0.159 0.000 1.100 24 Y CB 1.470 39.890 38.460 -0.066 0.000 1.179 24 Y HN 0.082 nan 8.280 nan 0.000 0.454 25 Y N 2.963 123.092 120.300 -0.286 0.000 2.616 25 Y HA 0.068 4.618 4.550 -0.000 0.000 0.350 25 Y C 1.149 177.036 175.900 -0.021 0.000 1.119 25 Y CA -0.904 56.995 58.100 -0.336 0.000 1.467 25 Y CB -0.038 38.373 38.460 -0.083 0.000 1.287 25 Y HN 0.560 nan 8.280 nan 0.000 0.504 26 T N 0.086 114.753 114.554 0.188 0.000 2.715 26 T HA 0.558 4.908 4.350 -0.000 0.000 0.320 26 T C -0.379 174.488 174.700 0.278 0.000 1.046 26 T CA -0.387 61.842 62.100 0.215 0.000 0.983 26 T CB 1.216 70.207 68.868 0.206 0.000 1.183 26 T HN 0.370 nan 8.240 nan 0.000 0.522 27 I N -1.605 119.114 120.570 0.248 0.000 2.526 27 I HA 0.482 4.652 4.170 -0.000 0.000 0.305 27 I C 0.441 176.665 176.117 0.179 0.000 1.951 27 I CA 0.980 62.406 61.300 0.210 0.000 0.938 27 I CB 0.922 39.053 38.000 0.218 0.000 1.543 27 I HN 1.400 nan 8.210 nan 0.000 0.609 28 G N 5.730 114.596 108.800 0.111 0.000 2.583 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 28 G C -0.145 174.802 174.900 0.080 0.000 1.203 28 G CA 0.511 45.662 45.100 0.084 0.000 0.987 28 G HN 1.015 nan 8.290 nan 0.000 0.554 29 I N 2.286 122.905 120.570 0.082 0.000 2.448 29 I HA 0.559 4.729 4.170 -0.000 0.000 0.284 29 I C 1.205 177.430 176.117 0.180 0.000 1.135 29 I CA 0.830 62.114 61.300 -0.026 0.000 1.207 29 I CB 0.460 38.196 38.000 -0.440 0.000 1.548 29 I HN 2.009 nan 8.210 nan 0.000 0.543 30 G N 2.660 111.601 108.800 0.235 0.000 2.132 30 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.234 30 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.234 30 G C -0.048 175.000 174.900 0.247 0.000 0.989 30 G CA -0.450 44.839 45.100 0.314 0.000 0.676 30 G HN 0.453 nan 8.290 nan 0.000 0.522 31 Y N 1.790 122.162 120.300 0.120 0.000 2.326 31 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 31 Y C 0.733 176.641 175.900 0.013 0.000 1.023 31 Y CA 0.327 58.456 58.100 0.048 0.000 1.143 31 Y CB 1.416 39.931 38.460 0.092 0.000 1.183 31 Y HN 0.142 nan 8.280 nan 0.000 0.485 45 L N 0.729 121.976 121.223 0.041 0.000 2.200 45 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 45 L C 1.780 178.657 176.870 0.012 0.000 1.072 45 L CA 0.689 55.611 54.840 0.137 0.000 0.787 45 L CB -0.460 41.786 42.059 0.312 0.000 0.957 45 L HN 0.694 nan 8.230 nan 0.000 0.459 46 N N 0.472 119.178 118.700 0.010 0.000 2.289 46 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 46 N C 1.686 177.169 175.510 -0.045 0.000 1.016 46 N CA 1.210 54.259 53.050 -0.002 0.000 0.872 46 N CB -0.334 38.157 38.487 0.006 0.000 0.973 46 N HN 0.337 nan 8.380 nan 0.000 0.433 47 A N 0.901 123.660 122.820 -0.101 0.000 1.877 47 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 47 A C 2.321 179.813 177.584 -0.152 0.000 1.186 47 A CA 1.891 53.849 52.037 -0.131 0.000 0.620 47 A CB -1.001 17.893 19.000 -0.177 0.000 0.822 47 A HN 0.308 nan 8.150 nan 0.000 0.443 48 A N 0.012 122.671 122.820 -0.267 0.000 1.828 48 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 48 A C 2.071 179.635 177.584 -0.033 0.000 1.203 48 A CA 1.895 53.812 52.037 -0.200 0.000 0.614 48 A CB -0.700 18.108 19.000 -0.322 0.000 0.844 48 A HN 0.504 nan 8.150 nan 0.000 0.445 49 K N 0.030 120.435 120.400 0.009 0.000 2.089 49 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 49 K C 2.385 178.995 176.600 0.017 0.000 1.048 49 K CA 1.694 58.004 56.287 0.038 0.000 0.926 49 K CB -0.324 32.205 32.500 0.049 0.000 0.714 49 K HN 0.418 nan 8.250 nan 0.000 0.448 50 S N 0.899 116.599 115.700 -0.001 0.000 2.359 50 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 50 S C 1.780 176.382 174.600 0.003 0.000 1.035 50 S CA 1.186 59.385 58.200 -0.003 0.000 1.018 50 S CB -0.165 63.027 63.200 -0.014 0.000 0.876 50 S HN 0.290 nan 8.310 nan 0.000 0.448 51 E N 0.792 120.993 120.200 0.001 0.000 2.023 51 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 51 E C 2.156 178.784 176.600 0.046 0.000 1.003 51 E CA 0.930 57.347 56.400 0.028 0.000 0.809 51 E CB -0.591 29.134 29.700 0.041 0.000 0.755 51 E HN 0.286 nan 8.360 nan 0.000 0.449 52 L N 2.506 123.758 121.223 0.048 0.000 1.971 52 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 52 L C 1.741 178.617 176.870 0.010 0.000 1.072 52 L CA 2.006 56.867 54.840 0.035 0.000 0.758 52 L CB -1.165 40.922 42.059 0.046 0.000 0.889 52 L HN 0.058 nan 8.230 nan 0.000 0.433 53 D N -0.343 120.065 120.400 0.014 0.000 2.133 53 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 53 D C 2.079 178.382 176.300 0.005 0.000 0.997 53 D CA 1.635 55.639 54.000 0.008 0.000 0.840 53 D CB 0.067 40.873 40.800 0.010 0.000 0.947 53 D HN 0.458 nan 8.370 nan 0.000 0.452 54 K N 0.875 121.282 120.400 0.011 0.000 2.009 54 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 54 K C 2.189 178.794 176.600 0.010 0.000 1.049 54 K CA 1.280 57.574 56.287 0.011 0.000 0.929 54 K CB -0.142 32.369 32.500 0.017 0.000 0.714 54 K HN 0.022 nan 8.250 nan 0.000 0.440 55 A N 1.869 124.696 122.820 0.012 0.000 1.830 55 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 55 A C 2.197 179.765 177.584 -0.028 0.000 1.218 55 A CA 1.714 53.746 52.037 -0.009 0.000 0.628 55 A CB -0.970 18.006 19.000 -0.039 0.000 0.860 55 A HN 0.365 nan 8.150 nan 0.000 0.454 56 I N -1.189 119.354 120.570 -0.045 0.000 2.181 56 I HA -0.181 3.989 4.170 -0.000 0.000 0.247 56 I C 1.697 177.802 176.117 -0.019 0.000 1.081 56 I CA 2.530 63.808 61.300 -0.037 0.000 1.340 56 I CB -0.519 37.461 38.000 -0.034 0.000 1.036 56 I HN 1.060 nan 8.210 nan 0.000 0.417 57 G N 0.227 109.020 108.800 -0.011 0.000 4.024 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.206 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.206 57 G C 0.543 175.442 174.900 -0.003 0.000 1.608 57 G CA 0.074 45.171 45.100 -0.005 0.000 1.221 57 G HN 0.853 nan 8.290 nan 0.000 0.623 58 R N 1.360 121.858 120.500 -0.003 0.000 2.822 58 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 58 R C 0.196 176.497 176.300 0.002 0.000 1.102 58 R CA 0.235 56.335 56.100 -0.001 0.000 1.207 58 R CB 0.053 30.352 30.300 -0.001 0.000 1.139 58 R HN 0.377 nan 8.270 nan 0.000 0.557 59 N N -0.667 118.036 118.700 0.004 0.000 2.470 59 N HA -0.014 4.726 4.740 -0.000 0.000 0.268 59 N C 0.104 175.620 175.510 0.009 0.000 1.136 59 N CA 0.295 53.349 53.050 0.007 0.000 0.961 59 N CB 1.406 39.898 38.487 0.008 0.000 1.067 59 N HN 0.720 nan 8.380 nan 0.000 0.468 60 T N 1.746 116.308 114.554 0.013 0.000 3.000 60 T HA 0.073 4.423 4.350 -0.000 0.000 0.248 60 T C -0.000 174.713 174.700 0.022 0.000 1.034 60 T CA 0.026 62.135 62.100 0.015 0.000 1.060 60 T CB -0.230 68.646 68.868 0.015 0.000 0.983 60 T HN 0.665 nan 8.240 nan 0.000 0.482 61 N N 1.545 120.261 118.700 0.027 0.000 2.701 61 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 61 N C 1.050 176.585 175.510 0.041 0.000 1.002 61 N CA 1.372 54.442 53.050 0.034 0.000 0.758 61 N CB -1.668 36.835 38.487 0.026 0.000 0.937 61 N HN 0.908 nan 8.380 nan 0.000 0.538 62 G N -2.897 105.933 108.800 0.050 0.000 2.234 62 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 62 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 62 G C 0.006 174.932 174.900 0.043 0.000 0.997 62 G CA 0.168 45.304 45.100 0.060 0.000 0.623 62 G HN 0.406 nan 8.290 nan 0.000 0.514 63 V N 3.156 123.087 119.914 0.028 0.000 2.432 63 V HA 0.662 4.782 4.120 -0.000 0.000 0.275 63 V C 0.672 176.773 176.094 0.013 0.000 1.043 63 V CA 0.008 62.319 62.300 0.019 0.000 0.925 63 V CB 1.083 32.914 31.823 0.013 0.000 0.985 63 V HN 0.548 nan 8.190 nan 0.000 0.466 64 I N 2.205 122.781 120.570 0.010 0.000 2.828 64 I HA 0.750 4.920 4.170 -0.000 0.000 0.302 64 I C 0.027 176.145 176.117 0.001 0.000 1.101 64 I CA -0.671 60.630 61.300 0.001 0.000 1.031 64 I CB 2.419 40.416 38.000 -0.004 0.000 1.231 64 I HN 0.571 nan 8.210 nan 0.000 0.427 65 T N -0.360 114.193 114.554 -0.002 0.000 2.934 65 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 65 T C 0.825 175.526 174.700 0.001 0.000 1.005 65 T CA -0.582 61.518 62.100 -0.001 0.000 1.041 65 T CB 2.046 70.912 68.868 -0.003 0.000 1.042 65 T HN 0.877 nan 8.240 nan 0.000 0.505 66 K N 0.788 121.189 120.400 0.002 0.000 2.077 66 K HA -0.261 4.059 4.320 -0.000 0.000 0.213 66 K C 1.445 178.051 176.600 0.010 0.000 1.051 66 K CA 2.647 58.937 56.287 0.005 0.000 0.929 66 K CB -0.524 31.976 32.500 0.000 0.000 0.715 66 K HN 0.775 nan 8.250 nan 0.000 0.451 67 D N 0.094 120.496 120.400 0.003 0.000 2.106 67 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 67 D C 1.760 178.063 176.300 0.006 0.000 0.997 67 D CA 1.772 55.773 54.000 0.002 0.000 0.834 67 D CB -0.110 40.687 40.800 -0.005 0.000 0.956 67 D HN 0.382 nan 8.370 nan 0.000 0.448 68 E N 0.398 120.597 120.200 -0.001 0.000 2.023 68 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 68 E C 2.249 178.846 176.600 -0.004 0.000 1.003 68 E CA 1.079 57.472 56.400 -0.013 0.000 0.809 68 E CB -0.243 29.444 29.700 -0.022 0.000 0.755 68 E HN 0.268 nan 8.360 nan 0.000 0.449 69 A N 1.212 124.037 122.820 0.009 0.000 1.997 69 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 69 A C 1.888 179.537 177.584 0.108 0.000 1.172 69 A CA 1.983 54.042 52.037 0.036 0.000 0.645 69 A CB -0.547 18.471 19.000 0.030 0.000 0.813 69 A HN 0.249 nan 8.150 nan 0.000 0.454 70 E N -0.863 119.400 120.200 0.104 0.000 2.051 70 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 70 E C 2.047 178.743 176.600 0.161 0.000 0.979 70 E CA 1.050 57.556 56.400 0.176 0.000 0.803 70 E CB -0.146 29.607 29.700 0.088 0.000 0.761 70 E HN 0.455 nan 8.360 nan 0.000 0.451 71 K N 1.503 121.946 120.400 0.070 0.000 2.071 71 K HA -0.209 4.111 4.320 -0.000 0.000 0.217 71 K C 1.795 178.432 176.600 0.061 0.000 1.054 71 K CA 1.500 57.810 56.287 0.038 0.000 0.937 71 K CB -0.541 31.960 32.500 0.001 0.000 0.719 71 K HN 0.087 nan 8.250 nan 0.000 0.454 72 L N -0.940 120.317 121.223 0.057 0.000 1.982 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 72 L C 2.181 179.211 176.870 0.266 0.000 1.078 72 L CA 1.333 56.203 54.840 0.050 0.000 0.749 72 L CB -0.703 41.230 42.059 -0.210 0.000 0.894 72 L HN 0.203 nan 8.230 nan 0.000 0.436 73 F N 1.843 121.898 119.950 0.175 0.000 2.064 73 F HA -0.443 4.084 4.527 -0.000 0.000 0.292 73 F C 2.417 178.412 175.800 0.325 0.000 1.107 73 F CA 2.272 60.452 58.000 0.299 0.000 1.243 73 F CB -1.092 38.059 39.000 0.252 0.000 0.949 73 F HN 0.212 nan 8.300 nan 0.000 0.506 74 N N 0.341 119.076 118.700 0.060 0.000 2.106 74 N HA -0.296 4.444 4.740 -0.000 0.000 0.200 74 N C 1.911 177.426 175.510 0.008 0.000 1.014 74 N CA 2.482 55.521 53.050 -0.019 0.000 0.891 74 N CB -0.729 37.771 38.487 0.021 0.000 1.069 74 N HN 0.667 nan 8.380 nan 0.000 0.490 75 Q N -0.406 119.435 119.800 0.068 0.000 2.002 75 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 75 Q C 1.586 177.633 176.000 0.078 0.000 0.988 75 Q CA 1.738 57.586 55.803 0.076 0.000 0.843 75 Q CB -0.232 28.568 28.738 0.103 0.000 0.908 75 Q HN 0.428 nan 8.270 nan 0.000 0.420 76 D N -0.104 120.387 120.400 0.151 0.000 2.106 76 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 76 D C 1.954 178.306 176.300 0.087 0.000 0.997 76 D CA 1.052 55.114 54.000 0.103 0.000 0.834 76 D CB -0.452 40.478 40.800 0.216 0.000 0.956 76 D HN 0.010 nan 8.370 nan 0.000 0.448 77 V N 1.036 121.014 119.914 0.107 0.000 2.250 77 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 77 V C 2.039 178.110 176.094 -0.039 0.000 1.060 77 V CA 2.105 64.387 62.300 -0.029 0.000 1.030 77 V CB -0.426 31.092 31.823 -0.509 0.000 0.643 77 V HN 0.140 nan 8.190 nan 0.000 0.445 78 D N -0.226 120.159 120.400 -0.026 0.000 2.097 78 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 78 D C 2.173 178.464 176.300 -0.015 0.000 0.989 78 D CA 1.615 55.611 54.000 -0.008 0.000 0.827 78 D CB -0.408 40.403 40.800 0.018 0.000 0.966 78 D HN 0.425 nan 8.370 nan 0.000 0.456 79 A N 0.473 123.284 122.820 -0.015 0.000 2.084 79 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 79 A C 2.178 179.726 177.584 -0.060 0.000 1.161 79 A CA 2.132 54.146 52.037 -0.037 0.000 0.653 79 A CB -0.519 18.451 19.000 -0.049 0.000 0.802 79 A HN 0.263 nan 8.150 nan 0.000 0.457 80 A N -0.614 122.176 122.820 -0.051 0.000 1.832 80 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 80 A C 2.122 179.653 177.584 -0.089 0.000 1.204 80 A CA 1.398 53.402 52.037 -0.055 0.000 0.606 80 A CB -1.170 17.852 19.000 0.037 0.000 0.849 80 A HN 0.396 nan 8.150 nan 0.000 0.445 81 V N 0.714 120.571 119.914 -0.095 0.000 2.233 81 V HA -0.435 3.685 4.120 -0.000 0.000 0.256 81 V C 2.663 178.682 176.094 -0.124 0.000 1.069 81 V CA 2.988 65.203 62.300 -0.141 0.000 1.054 81 V CB -0.946 30.840 31.823 -0.060 0.000 0.664 81 V HN 0.774 nan 8.190 nan 0.000 0.453 82 R N 0.059 120.520 120.500 -0.065 0.000 2.196 82 R HA -0.250 4.090 4.340 -0.000 0.000 0.234 82 R C 2.337 178.597 176.300 -0.066 0.000 1.113 82 R CA 2.668 58.740 56.100 -0.048 0.000 0.899 82 R CB -1.321 28.960 30.300 -0.033 0.000 0.863 82 R HN 0.554 nan 8.270 nan 0.000 0.430 83 G N 0.842 109.597 108.800 -0.075 0.000 2.596 83 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.223 83 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.223 83 G C 1.543 176.394 174.900 -0.083 0.000 1.120 83 G CA 1.462 46.516 45.100 -0.077 0.000 0.752 83 G HN 0.426 nan 8.290 nan 0.000 0.596 84 I N 0.012 120.508 120.570 -0.123 0.000 2.133 84 I HA -0.096 4.074 4.170 -0.000 0.000 0.238 84 I C 2.659 178.724 176.117 -0.086 0.000 1.074 84 I CA 0.405 61.616 61.300 -0.148 0.000 1.342 84 I CB -0.253 37.553 38.000 -0.323 0.000 1.053 84 I HN 0.060 nan 8.210 nan 0.000 0.404 85 L N 0.582 121.760 121.223 -0.075 0.000 2.051 85 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 85 L C 2.524 179.403 176.870 0.016 0.000 1.076 85 L CA 1.965 56.814 54.840 0.016 0.000 0.758 85 L CB -1.237 40.841 42.059 0.033 0.000 0.890 85 L HN 0.343 nan 8.230 nan 0.000 0.433 86 R N -0.556 119.940 120.500 -0.007 0.000 2.299 86 R HA 0.001 4.341 4.340 -0.000 0.000 0.197 86 R C 0.903 177.199 176.300 -0.007 0.000 0.971 86 R CA -0.104 55.993 56.100 -0.005 0.000 1.030 86 R CB 0.197 30.489 30.300 -0.013 0.000 0.932 86 R HN 0.315 nan 8.270 nan 0.000 0.477 87 N N -0.333 118.359 118.700 -0.013 0.000 2.498 87 N HA 0.076 4.816 4.740 -0.000 0.000 0.287 87 N C 0.011 175.524 175.510 0.005 0.000 1.097 87 N CA 0.249 53.292 53.050 -0.012 0.000 0.973 87 N CB 1.851 40.323 38.487 -0.025 0.000 1.153 87 N HN 0.132 nan 8.380 nan 0.000 0.472 88 A N 3.602 126.425 122.820 0.005 0.000 1.984 88 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 88 A C 1.754 179.350 177.584 0.019 0.000 1.173 88 A CA 0.999 53.044 52.037 0.014 0.000 0.673 88 A CB 0.058 19.062 19.000 0.008 0.000 0.830 88 A HN 0.640 nan 8.150 nan 0.000 0.453 89 K N -0.058 120.350 120.400 0.014 0.000 2.228 89 K HA 0.203 4.523 4.320 -0.000 0.000 0.202 89 K C 1.562 178.180 176.600 0.031 0.000 1.051 89 K CA 0.715 57.013 56.287 0.019 0.000 0.960 89 K CB -0.208 32.299 32.500 0.011 0.000 0.743 89 K HN 0.479 nan 8.250 nan 0.000 0.458 90 L N -0.047 121.194 121.223 0.030 0.000 2.145 90 L HA 0.049 4.389 4.340 -0.000 0.000 0.201 90 L C 2.325 179.252 176.870 0.094 0.000 1.075 90 L CA 0.681 55.547 54.840 0.044 0.000 0.773 90 L CB -0.360 41.702 42.059 0.005 0.000 0.936 90 L HN 0.059 nan 8.230 nan 0.000 0.451 91 K N 0.660 121.117 120.400 0.094 0.000 2.015 91 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 91 K C -0.523 176.182 176.600 0.176 0.000 1.052 91 K CA 2.045 58.432 56.287 0.166 0.000 0.937 91 K CB -0.862 31.710 32.500 0.120 0.000 0.719 91 K HN 0.106 nan 8.250 nan 0.000 0.446 92 P HA -0.186 nan 4.420 nan 0.000 0.212 92 P C 1.453 178.808 177.300 0.092 0.000 1.178 92 P CA 1.638 64.785 63.100 0.078 0.000 0.915 92 P CB -0.127 31.605 31.700 0.052 0.000 0.788 93 V N -0.787 119.186 119.914 0.099 0.000 2.230 93 V HA -0.365 3.755 4.120 -0.000 0.000 0.256 93 V C 2.303 178.504 176.094 0.178 0.000 1.064 93 V CA 2.545 64.918 62.300 0.121 0.000 1.050 93 V CB -2.004 29.884 31.823 0.109 0.000 0.666 93 V HN 0.015 nan 8.190 nan 0.000 0.457 94 Y N 2.315 122.652 120.300 0.062 0.000 1.938 94 Y HA -0.373 4.177 4.550 -0.000 0.000 0.253 94 Y C 2.387 178.321 175.900 0.057 0.000 1.163 94 Y CA 2.245 60.383 58.100 0.063 0.000 1.086 94 Y CB -1.188 37.301 38.460 0.049 0.000 0.928 94 Y HN 0.446 nan 8.280 nan 0.000 0.493 95 D N -0.758 119.598 120.400 -0.073 0.000 2.203 95 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 95 D C 2.383 178.629 176.300 -0.090 0.000 0.997 95 D CA 1.720 55.616 54.000 -0.173 0.000 0.863 95 D CB -0.666 40.105 40.800 -0.048 0.000 0.928 95 D HN 0.371 nan 8.370 nan 0.000 0.458 96 S N -1.006 114.693 115.700 -0.001 0.000 2.562 96 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 96 S C 0.711 175.353 174.600 0.070 0.000 0.975 96 S CA -0.271 57.952 58.200 0.038 0.000 0.918 96 S CB -0.071 63.170 63.200 0.069 0.000 0.772 96 S HN 0.081 nan 8.310 nan 0.000 0.531 97 L N 2.512 123.767 121.223 0.054 0.000 2.399 97 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 97 L C 0.363 177.248 176.870 0.025 0.000 1.089 97 L CA -1.023 53.872 54.840 0.092 0.000 0.802 97 L CB 0.840 42.975 42.059 0.126 0.000 1.180 97 L HN 0.387 nan 8.230 nan 0.000 0.454 98 D N 1.023 121.436 120.400 0.022 0.000 2.371 98 D HA 0.045 4.685 4.640 -0.000 0.000 0.242 98 D C 0.561 176.835 176.300 -0.044 0.000 1.218 98 D CA -0.274 53.713 54.000 -0.020 0.000 0.945 98 D CB 1.352 42.123 40.800 -0.048 0.000 1.137 98 D HN 0.570 nan 8.370 nan 0.000 0.464 99 A N 0.571 123.369 122.820 -0.038 0.000 2.168 99 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 99 A C 2.083 179.648 177.584 -0.031 0.000 1.152 99 A CA 0.409 52.438 52.037 -0.013 0.000 0.716 99 A CB -0.399 18.615 19.000 0.024 0.000 0.794 99 A HN 0.408 nan 8.150 nan 0.000 0.465 100 V N -0.368 119.454 119.914 -0.152 0.000 2.446 100 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 100 V C 2.549 178.337 176.094 -0.510 0.000 1.039 100 V CA 1.641 63.674 62.300 -0.445 0.000 1.045 100 V CB -0.635 30.824 31.823 -0.607 0.000 0.681 100 V HN 0.517 nan 8.190 nan 0.000 0.459 101 R N 0.734 121.017 120.500 -0.362 0.000 2.082 101 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 101 R C 2.520 178.788 176.300 -0.054 0.000 1.136 101 R CA 2.075 58.020 56.100 -0.258 0.000 0.935 101 R CB -0.590 29.649 30.300 -0.101 0.000 0.842 101 R HN 0.602 nan 8.270 nan 0.000 0.430 102 R N 0.913 121.453 120.500 0.066 0.000 2.119 102 R HA -0.141 4.199 4.340 -0.000 0.000 0.246 102 R C 2.252 178.641 176.300 0.148 0.000 1.146 102 R CA 1.699 57.943 56.100 0.239 0.000 0.962 102 R CB -0.862 29.643 30.300 0.341 0.000 0.863 102 R HN 0.176 nan 8.270 nan 0.000 0.442 103 A N 1.908 124.756 122.820 0.047 0.000 1.892 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 103 A C 2.642 180.194 177.584 -0.053 0.000 1.188 103 A CA 2.128 54.182 52.037 0.028 0.000 0.631 103 A CB -1.027 18.047 19.000 0.125 0.000 0.822 103 A HN 0.599 nan 8.150 nan 0.000 0.447 104 A N -1.244 121.427 122.820 -0.248 0.000 2.076 104 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 104 A C 2.083 179.671 177.584 0.006 0.000 1.160 104 A CA 1.818 53.634 52.037 -0.369 0.000 0.653 104 A CB -0.433 17.840 19.000 -1.211 0.000 0.801 104 A HN 0.670 nan 8.150 nan 0.000 0.455 105 L N -0.483 120.855 121.223 0.192 0.000 2.168 105 L HA 0.178 4.518 4.340 -0.000 0.000 0.203 105 L C 1.956 178.898 176.870 0.119 0.000 1.078 105 L CA 1.255 56.263 54.840 0.280 0.000 0.780 105 L CB -0.388 41.837 42.059 0.276 0.000 0.939 105 L HN 0.380 nan 8.230 nan 0.000 0.451 106 I N 0.315 120.918 120.570 0.055 0.000 2.953 106 I HA -0.234 3.936 4.170 -0.000 0.000 0.271 106 I C 1.960 178.121 176.117 0.073 0.000 1.286 106 I CA 0.822 62.127 61.300 0.009 0.000 1.449 106 I CB -0.529 37.454 38.000 -0.028 0.000 1.086 106 I HN 0.447 nan 8.210 nan 0.000 0.483 107 N N 0.729 119.484 118.700 0.091 0.000 2.499 107 N HA 0.057 4.797 4.740 -0.000 0.000 0.182 107 N C 1.872 177.512 175.510 0.217 0.000 1.034 107 N CA 0.624 53.742 53.050 0.114 0.000 0.882 107 N CB 0.155 38.681 38.487 0.066 0.000 1.125 107 N HN 0.180 nan 8.380 nan 0.000 0.436 108 M N 0.535 120.245 119.600 0.184 0.000 2.065 108 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 108 M C 2.066 178.416 176.300 0.082 0.000 1.071 108 M CA 1.310 56.683 55.300 0.122 0.000 1.109 108 M CB -0.346 32.290 32.600 0.060 0.000 1.313 108 M HN -0.107 nan 8.290 nan 0.000 0.408 109 V N 0.058 120.013 119.914 0.067 0.000 2.794 109 V HA -0.266 3.854 4.120 -0.000 0.000 0.260 109 V C 1.995 178.121 176.094 0.052 0.000 1.103 109 V CA 1.609 63.919 62.300 0.018 0.000 1.125 109 V CB -1.027 30.785 31.823 -0.017 0.000 0.702 109 V HN 0.360 nan 8.190 nan 0.000 0.494 110 F N 0.636 120.578 119.950 -0.013 0.000 2.149 110 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 110 F C 2.523 178.330 175.800 0.012 0.000 1.095 110 F CA 2.151 60.156 58.000 0.007 0.000 1.276 110 F CB -0.175 38.858 39.000 0.055 0.000 1.023 110 F HN 0.121 nan 8.300 nan 0.000 0.480 111 Q N 0.696 120.717 119.800 0.368 0.000 1.990 111 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 111 Q C 0.768 176.821 176.000 0.090 0.000 0.980 111 Q CA 1.772 57.748 55.803 0.289 0.000 0.832 111 Q CB -0.156 28.783 28.738 0.335 0.000 0.897 111 Q HN 0.491 nan 8.270 nan 0.000 0.427 112 M N 0.182 119.799 119.600 0.029 0.000 3.157 112 M HA 0.504 4.984 4.480 -0.000 0.000 0.213 112 M C 0.333 176.574 176.300 -0.097 0.000 1.177 112 M CA -0.285 54.987 55.300 -0.047 0.000 1.109 112 M CB 0.613 33.149 32.600 -0.106 0.000 1.262 112 M HN 0.222 nan 8.290 nan 0.000 0.570 113 G N 1.865 110.597 108.800 -0.113 0.000 2.790 113 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.994 113 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.994 113 G C 0.483 175.317 174.900 -0.110 0.000 1.368 113 G CA 0.813 45.836 45.100 -0.129 0.000 0.961 113 G HN 0.914 nan 8.290 nan 0.000 0.537 114 E N -0.966 119.171 120.200 -0.105 0.000 1.998 114 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 114 E C 2.746 179.293 176.600 -0.087 0.000 1.003 114 E CA 2.689 59.035 56.400 -0.089 0.000 0.829 114 E CB -0.614 29.037 29.700 -0.082 0.000 0.777 114 E HN 0.774 nan 8.360 nan 0.000 0.460 115 T N -2.036 112.467 114.554 -0.085 0.000 2.929 115 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 115 T C 1.928 176.559 174.700 -0.116 0.000 1.085 115 T CA 1.065 63.115 62.100 -0.084 0.000 1.125 115 T CB -0.693 68.132 68.868 -0.071 0.000 0.874 115 T HN 0.325 nan 8.240 nan 0.000 0.494 116 G N 0.978 109.696 108.800 -0.136 0.000 2.402 116 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 116 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 116 G C 1.516 176.233 174.900 -0.305 0.000 1.162 116 G CA 0.798 45.782 45.100 -0.193 0.000 0.777 116 G HN 0.516 nan 8.290 nan 0.000 0.539 117 V N 1.026 120.800 119.914 -0.234 0.000 3.306 117 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 117 V C 2.899 178.924 176.094 -0.115 0.000 1.149 117 V CA 1.207 63.378 62.300 -0.216 0.000 1.143 117 V CB 0.139 31.912 31.823 -0.083 0.000 0.767 117 V HN 0.445 nan 8.190 nan 0.000 0.476 118 A N 0.685 123.437 122.820 -0.112 0.000 2.072 118 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 118 A C 2.263 179.818 177.584 -0.049 0.000 1.156 118 A CA 1.114 53.121 52.037 -0.050 0.000 0.701 118 A CB -0.630 18.341 19.000 -0.048 0.000 0.816 118 A HN 0.504 nan 8.150 nan 0.000 0.458 119 G N -1.615 107.102 108.800 -0.137 0.000 2.653 119 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 119 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 119 G C 0.755 175.648 174.900 -0.011 0.000 1.138 119 G CA 0.192 45.222 45.100 -0.116 0.000 0.782 119 G HN 0.536 nan 8.290 nan 0.000 0.535 120 F N 1.171 121.090 119.950 -0.050 0.000 2.757 120 F HA 0.090 4.617 4.527 -0.000 0.000 0.292 120 F C 2.187 177.962 175.800 -0.042 0.000 1.204 120 F CA -0.701 57.269 58.000 -0.050 0.000 1.417 120 F CB 0.042 38.991 39.000 -0.086 0.000 1.001 120 F HN 0.025 nan 8.300 nan 0.000 0.508 121 T N 0.245 114.884 114.554 0.142 0.000 2.653 121 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 121 T C 1.876 176.605 174.700 0.047 0.000 1.037 121 T CA 1.835 63.976 62.100 0.069 0.000 1.159 121 T CB -0.134 68.760 68.868 0.043 0.000 0.859 121 T HN 0.378 nan 8.240 nan 0.000 0.449 122 N N -0.012 118.719 118.700 0.052 0.000 2.336 122 N HA 0.087 4.827 4.740 -0.000 0.000 0.177 122 N C 2.222 177.723 175.510 -0.014 0.000 1.018 122 N CA 0.703 53.763 53.050 0.016 0.000 0.878 122 N CB -0.245 38.253 38.487 0.019 0.000 0.997 122 N HN 0.260 nan 8.380 nan 0.000 0.433 123 S N 1.378 117.059 115.700 -0.033 0.000 2.402 123 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 123 S C 1.931 176.471 174.600 -0.101 0.000 1.021 123 S CA 0.373 58.508 58.200 -0.110 0.000 0.974 123 S CB -0.114 62.935 63.200 -0.253 0.000 0.800 123 S HN 0.258 nan 8.310 nan 0.000 0.484 124 L N 1.661 122.854 121.223 -0.051 0.000 2.465 124 L HA -0.026 4.314 4.340 -0.000 0.000 0.224 124 L C 2.467 179.329 176.870 -0.013 0.000 1.145 124 L CA 0.707 55.531 54.840 -0.027 0.000 0.834 124 L CB -0.091 41.984 42.059 0.027 0.000 0.944 124 L HN 0.356 nan 8.230 nan 0.000 0.451 125 R N -0.910 119.579 120.500 -0.019 0.000 2.175 125 R HA 0.014 4.354 4.340 -0.000 0.000 0.202 125 R C 1.903 178.178 176.300 -0.043 0.000 1.018 125 R CA 0.553 56.641 56.100 -0.020 0.000 1.029 125 R CB -0.331 29.960 30.300 -0.016 0.000 0.959 125 R HN 0.244 nan 8.270 nan 0.000 0.480 126 M N 1.202 120.767 119.600 -0.057 0.000 2.254 126 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 126 M C 1.913 178.142 176.300 -0.119 0.000 1.066 126 M CA 1.356 56.600 55.300 -0.093 0.000 1.123 126 M CB -0.201 32.349 32.600 -0.083 0.000 1.388 126 M HN 0.056 nan 8.290 nan 0.000 0.425 127 L N -0.118 121.090 121.223 -0.025 0.000 2.027 127 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 127 L C 2.753 179.680 176.870 0.095 0.000 1.074 127 L CA 1.451 56.375 54.840 0.141 0.000 0.745 127 L CB -0.965 41.161 42.059 0.112 0.000 0.898 127 L HN 0.361 nan 8.230 nan 0.000 0.433 128 Q N 0.511 120.334 119.800 0.039 0.000 2.045 128 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 128 Q C 1.930 177.907 176.000 -0.037 0.000 0.991 128 Q CA 1.866 57.688 55.803 0.032 0.000 0.851 128 Q CB -0.075 28.673 28.738 0.016 0.000 0.911 128 Q HN 0.540 nan 8.270 nan 0.000 0.418 129 Q N -0.096 119.645 119.800 -0.099 0.000 2.452 129 Q HA -0.031 4.309 4.340 -0.000 0.000 0.214 129 Q C -0.293 175.521 176.000 -0.310 0.000 0.966 129 Q CA 0.188 55.898 55.803 -0.155 0.000 0.964 129 Q CB 0.360 29.022 28.738 -0.127 0.000 0.992 129 Q HN 0.203 nan 8.270 nan 0.000 0.517 130 K N -0.780 119.331 120.400 -0.482 0.000 3.349 130 K HA -0.213 4.107 4.320 -0.000 0.000 0.310 130 K C -0.653 174.980 176.600 -1.612 0.000 1.267 130 K CA 0.988 56.585 56.287 -1.150 0.000 0.920 130 K CB -1.461 30.703 32.500 -0.559 0.000 1.240 130 K HN 0.376 nan 8.250 nan 0.000 0.453 131 R N 0.397 120.365 120.500 -0.887 0.000 2.608 131 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 131 R C 1.037 177.143 176.300 -0.325 0.000 1.341 131 R CA -0.176 55.582 56.100 -0.571 0.000 1.199 131 R CB -0.275 29.858 30.300 -0.278 0.000 1.156 131 R HN 0.246 nan 8.270 nan 0.000 0.558 132 W N 1.374 122.670 121.300 -0.008 0.000 2.463 132 W HA -0.067 4.593 4.660 -0.000 0.000 0.316 132 W C 1.461 177.979 176.519 -0.003 0.000 1.170 132 W CA 0.058 57.404 57.345 0.002 0.000 1.355 132 W CB -0.055 29.425 29.460 0.034 0.000 1.159 132 W HN 0.432 nan 8.180 nan 0.000 0.487 133 D N 0.473 121.016 120.400 0.239 0.000 2.182 133 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 133 D C 1.591 177.926 176.300 0.058 0.000 0.986 133 D CA 1.469 55.545 54.000 0.127 0.000 0.847 133 D CB -0.324 40.532 40.800 0.094 0.000 0.942 133 D HN 0.369 nan 8.370 nan 0.000 0.467 134 E N -0.246 119.967 120.200 0.022 0.000 2.478 134 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 134 E C 1.602 178.195 176.600 -0.012 0.000 1.046 134 E CA 0.307 56.700 56.400 -0.011 0.000 0.870 134 E CB 0.253 29.927 29.700 -0.044 0.000 0.818 134 E HN 0.188 nan 8.360 nan 0.000 0.527 135 A N 0.242 123.070 122.820 0.013 0.000 1.963 135 A HA 0.330 4.650 4.320 -0.000 0.000 0.207 135 A C 2.205 179.788 177.584 -0.003 0.000 1.243 135 A CA 0.692 52.719 52.037 -0.016 0.000 0.728 135 A CB -0.380 18.605 19.000 -0.024 0.000 0.895 135 A HN 0.289 nan 8.150 nan 0.000 0.467 136 A N 0.352 123.207 122.820 0.059 0.000 1.863 136 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 136 A C 2.139 179.738 177.584 0.026 0.000 1.233 136 A CA 2.582 54.665 52.037 0.077 0.000 0.655 136 A CB -1.470 17.589 19.000 0.099 0.000 0.839 136 A HN 0.666 nan 8.150 nan 0.000 0.454 137 V N 0.876 120.792 119.914 0.004 0.000 2.277 137 V HA -0.373 3.747 4.120 -0.000 0.000 0.253 137 V C 2.371 178.440 176.094 -0.042 0.000 1.067 137 V CA 2.452 64.733 62.300 -0.032 0.000 1.047 137 V CB -1.213 30.595 31.823 -0.025 0.000 0.649 137 V HN 0.604 nan 8.190 nan 0.000 0.447 138 N N -0.156 118.522 118.700 -0.036 0.000 2.149 138 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 138 N C 1.654 177.124 175.510 -0.066 0.000 1.019 138 N CA 1.403 54.423 53.050 -0.049 0.000 0.857 138 N CB -0.304 38.142 38.487 -0.068 0.000 0.997 138 N HN 0.480 nan 8.380 nan 0.000 0.426 139 L N -0.206 120.978 121.223 -0.065 0.000 2.209 139 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 139 L C 2.343 179.299 176.870 0.143 0.000 1.094 139 L CA 0.515 55.368 54.840 0.022 0.000 0.790 139 L CB -0.399 41.733 42.059 0.121 0.000 0.932 139 L HN 0.027 nan 8.230 nan 0.000 0.447 140 A N 1.520 124.336 122.820 -0.007 0.000 1.908 140 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 140 A C 1.512 178.837 177.584 -0.432 0.000 1.181 140 A CA 1.568 53.394 52.037 -0.352 0.000 0.627 140 A CB -0.538 18.239 19.000 -0.372 0.000 0.818 140 A HN 0.506 nan 8.150 nan 0.000 0.445 141 K N 0.891 121.189 120.400 -0.170 0.000 2.535 141 K HA 0.377 4.697 4.320 -0.000 0.000 0.242 141 K C -0.513 176.123 176.600 0.060 0.000 1.210 141 K CA 0.283 56.517 56.287 -0.088 0.000 1.178 141 K CB 0.073 32.532 32.500 -0.069 0.000 1.778 141 K HN 0.268 nan 8.250 nan 0.000 0.372 142 S N 0.234 116.035 115.700 0.168 0.000 2.548 142 S HA 0.318 4.788 4.470 -0.000 0.000 0.286 142 S C 0.744 175.533 174.600 0.316 0.000 1.098 142 S CA -1.118 57.270 58.200 0.313 0.000 0.930 142 S CB 2.066 65.596 63.200 0.551 0.000 1.070 142 S HN 0.375 nan 8.310 nan 0.000 0.480 143 R N 0.630 121.290 120.500 0.267 0.000 2.178 143 R HA -0.175 4.165 4.340 -0.000 0.000 0.257 143 R C 1.552 178.042 176.300 0.317 0.000 1.163 143 R CA 2.239 58.478 56.100 0.232 0.000 0.981 143 R CB -1.415 28.994 30.300 0.181 0.000 0.878 143 R HN 0.901 nan 8.270 nan 0.000 0.454 144 W N 0.524 121.949 121.300 0.210 0.000 2.256 144 W HA -0.356 4.304 4.660 -0.000 0.000 0.334 144 W C 2.126 178.775 176.519 0.216 0.000 1.310 144 W CA 2.273 59.757 57.345 0.231 0.000 1.180 144 W CB -1.672 28.005 29.460 0.361 0.000 1.136 144 W HN 0.256 nan 8.180 nan 0.000 0.469 145 Y N 1.452 121.657 120.300 -0.158 0.000 2.133 145 Y HA -0.410 4.140 4.550 -0.000 0.000 0.279 145 Y C 2.049 177.852 175.900 -0.162 0.000 1.209 145 Y CA 2.888 60.794 58.100 -0.324 0.000 1.152 145 Y CB -0.999 37.366 38.460 -0.159 0.000 0.961 145 Y HN 0.215 nan 8.280 nan 0.000 0.512 146 N N -0.683 118.122 118.700 0.175 0.000 2.575 146 N HA -0.080 4.660 4.740 -0.000 0.000 0.192 146 N C 1.311 176.849 175.510 0.047 0.000 1.200 146 N CA 0.576 53.699 53.050 0.121 0.000 0.897 146 N CB 0.040 38.603 38.487 0.127 0.000 0.990 146 N HN 0.374 nan 8.380 nan 0.000 0.449 147 Q N -0.005 119.799 119.800 0.007 0.000 2.586 147 Q HA 0.106 4.446 4.340 -0.000 0.000 0.243 147 Q C -0.096 175.877 176.000 -0.045 0.000 0.846 147 Q CA 0.814 56.625 55.803 0.013 0.000 0.959 147 Q CB 0.509 29.294 28.738 0.078 0.000 1.227 147 Q HN 0.245 nan 8.270 nan 0.000 0.611 148 T N -1.201 113.271 114.554 -0.137 0.000 3.466 148 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 148 T C -2.257 172.186 174.700 -0.427 0.000 1.640 148 T CA -1.412 60.574 62.100 -0.191 0.000 1.631 148 T CB 1.099 69.926 68.868 -0.068 0.000 0.928 148 T HN 0.066 nan 8.240 nan 0.000 0.688 149 P HA -0.119 nan 4.420 nan 0.000 0.215 149 P C 1.230 178.152 177.300 -0.630 0.000 1.153 149 P CA 1.064 63.660 63.100 -0.840 0.000 0.853 149 P CB 0.244 31.592 31.700 -0.588 0.000 0.788 150 N N 0.153 118.644 118.700 -0.348 0.000 2.025 150 N HA -0.174 4.566 4.740 -0.000 0.000 0.194 150 N C 2.035 177.400 175.510 -0.241 0.000 1.044 150 N CA 1.144 54.047 53.050 -0.245 0.000 0.851 150 N CB -0.982 37.411 38.487 -0.157 0.000 1.036 150 N HN 0.141 nan 8.380 nan 0.000 0.422 151 R N 0.687 121.067 120.500 -0.201 0.000 2.096 151 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 151 R C 2.008 178.213 176.300 -0.159 0.000 1.139 151 R CA 1.804 57.836 56.100 -0.113 0.000 0.952 151 R CB -0.293 29.995 30.300 -0.020 0.000 0.854 151 R HN 0.243 nan 8.270 nan 0.000 0.436 152 A N 1.057 123.620 122.820 -0.429 0.000 1.898 152 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 152 A C 2.080 179.481 177.584 -0.306 0.000 1.181 152 A CA 1.626 53.291 52.037 -0.621 0.000 0.620 152 A CB -0.515 17.669 19.000 -1.359 0.000 0.819 152 A HN 0.440 nan 8.150 nan 0.000 0.442 153 K N -0.278 119.898 120.400 -0.372 0.000 2.074 153 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 153 K C 2.269 178.828 176.600 -0.068 0.000 1.048 153 K CA 1.785 57.987 56.287 -0.141 0.000 0.926 153 K CB -0.188 32.216 32.500 -0.160 0.000 0.713 153 K HN 0.484 nan 8.250 nan 0.000 0.444 154 R N -0.037 120.394 120.500 -0.115 0.000 2.055 154 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 154 R C 2.307 178.631 176.300 0.039 0.000 1.143 154 R CA 1.437 57.469 56.100 -0.114 0.000 0.945 154 R CB -0.551 29.570 30.300 -0.299 0.000 0.841 154 R HN 0.040 nan 8.270 nan 0.000 0.429 155 V N 1.568 121.560 119.914 0.130 0.000 2.794 155 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 155 V C 1.970 178.177 176.094 0.188 0.000 1.103 155 V CA 1.335 63.743 62.300 0.179 0.000 1.125 155 V CB -0.475 31.556 31.823 0.346 0.000 0.702 155 V HN 0.201 nan 8.190 nan 0.000 0.494 156 I N 0.600 121.312 120.570 0.238 0.000 2.260 156 I HA -0.131 4.038 4.170 -0.000 0.000 0.237 156 I C 2.892 179.129 176.117 0.199 0.000 1.075 156 I CA 2.054 63.547 61.300 0.322 0.000 1.376 156 I CB -1.346 36.805 38.000 0.251 0.000 1.107 156 I HN 0.489 nan 8.210 nan 0.000 0.420 157 T N -1.517 113.097 114.554 0.100 0.000 2.721 157 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 157 T C 1.790 176.479 174.700 -0.019 0.000 1.038 157 T CA 2.358 64.483 62.100 0.042 0.000 1.145 157 T CB -1.348 67.526 68.868 0.009 0.000 0.858 157 T HN 0.322 nan 8.240 nan 0.000 0.459 158 T N 0.539 115.057 114.554 -0.060 0.000 2.946 158 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 158 T C 1.134 175.601 174.700 -0.387 0.000 1.104 158 T CA 1.044 63.002 62.100 -0.235 0.000 1.114 158 T CB -0.425 68.279 68.868 -0.273 0.000 0.867 158 T HN 0.468 nan 8.240 nan 0.000 0.513 159 F N 0.360 120.211 119.950 -0.164 0.000 2.559 159 F HA 0.359 4.886 4.527 -0.000 0.000 0.286 159 F C 2.343 177.933 175.800 -0.350 0.000 1.108 159 F CA -0.424 57.418 58.000 -0.264 0.000 1.436 159 F CB -0.153 38.797 39.000 -0.084 0.000 1.130 159 F HN -0.075 nan 8.300 nan 0.000 0.584 160 R N 0.194 120.715 120.500 0.035 0.000 2.115 160 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 160 R C 1.894 178.132 176.300 -0.103 0.000 1.111 160 R CA 2.058 58.180 56.100 0.037 0.000 0.976 160 R CB -0.259 30.094 30.300 0.088 0.000 0.870 160 R HN 0.381 nan 8.270 nan 0.000 0.445 161 T N -4.866 109.587 114.554 -0.169 0.000 2.999 161 T HA 0.218 4.568 4.350 -0.000 0.000 0.247 161 T C 1.273 175.815 174.700 -0.263 0.000 1.012 161 T CA 0.641 62.647 62.100 -0.156 0.000 1.048 161 T CB 0.592 69.409 68.868 -0.085 0.000 1.020 161 T HN 0.346 nan 8.240 nan 0.000 0.478 162 G N 1.763 110.343 108.800 -0.366 0.000 2.143 162 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 162 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 162 G C 0.297 174.971 174.900 -0.376 0.000 0.991 162 G CA 0.912 45.764 45.100 -0.412 0.000 0.689 162 G HN 1.217 nan 8.290 nan 0.000 0.522 163 T N -3.977 110.385 114.554 -0.319 0.000 2.876 163 T HA 0.624 4.974 4.350 -0.000 0.000 0.277 163 T C 0.207 174.707 174.700 -0.333 0.000 0.997 163 T CA -0.398 61.553 62.100 -0.249 0.000 0.966 163 T CB 1.368 70.196 68.868 -0.068 0.000 1.312 163 T HN 0.422 nan 8.240 nan 0.000 0.598 164 W N 0.069 121.376 121.300 0.011 0.000 2.390 164 W HA 0.371 5.031 4.660 -0.000 0.000 0.397 164 W C 0.067 176.665 176.519 0.131 0.000 0.839 164 W CA -0.564 56.827 57.345 0.078 0.000 2.576 164 W CB 0.115 29.587 29.460 0.020 0.000 1.346 164 W HN 0.738 nan 8.180 nan 0.000 0.708 165 D N 0.495 121.040 120.400 0.242 0.000 2.317 165 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 165 D C 2.178 178.533 176.300 0.092 0.000 0.966 165 D CA 0.727 54.815 54.000 0.146 0.000 0.876 165 D CB 0.186 41.029 40.800 0.072 0.000 0.927 165 D HN 0.160 nan 8.370 nan 0.000 0.519 166 A N -0.629 122.245 122.820 0.089 0.000 2.238 166 A HA 0.023 4.343 4.320 -0.000 0.000 0.208 166 A C 0.550 177.897 177.584 -0.395 0.000 1.177 166 A CA 0.514 52.466 52.037 -0.142 0.000 0.804 166 A CB -0.300 18.582 19.000 -0.197 0.000 0.823 166 A HN 0.268 nan 8.150 nan 0.000 0.482 167 Y N -0.948 119.416 120.300 0.106 0.000 2.425 167 Y HA 0.197 4.747 4.550 -0.000 0.000 0.261 167 Y C 0.998 176.923 175.900 0.043 0.000 1.084 167 Y CA -0.857 57.290 58.100 0.078 0.000 1.248 167 Y CB 0.253 38.777 38.460 0.107 0.000 1.270 167 Y HN -0.067 nan 8.280 nan 0.000 0.524 168 K N 0.000 120.512 120.400 0.187 0.000 2.780 168 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 168 K CA 0.000 56.351 56.287 0.107 0.000 0.838 168 K CB 0.000 32.555 32.500 0.092 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543