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 3baf_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.090 0.000 1.274 2 A CA 0.000 52.117 52.037 0.133 0.000 0.836 2 A CB 0.000 19.077 19.000 0.128 0.000 0.831 3 P HA 0.187 nan 4.420 nan 0.000 0.269 3 P C 0.517 177.852 177.300 0.059 0.000 1.209 3 P CA -0.223 62.914 63.100 0.062 0.000 0.776 3 P CB 0.668 32.420 31.700 0.086 0.000 0.876 4 K N 1.032 121.445 120.400 0.022 0.000 2.097 4 K HA 0.047 4.366 4.320 -0.000 0.000 0.206 4 K C 0.796 177.423 176.600 0.046 0.000 1.049 4 K CA 1.277 57.581 56.287 0.027 0.000 0.933 4 K CB -0.412 32.094 32.500 0.011 0.000 0.717 4 K HN 0.589 nan 8.250 nan 0.000 0.442 5 A N 0.133 122.986 122.820 0.055 0.000 2.574 5 A HA 0.549 4.868 4.320 -0.000 0.000 0.297 5 A C -1.302 176.319 177.584 0.062 0.000 1.062 5 A CA -0.727 51.347 52.037 0.061 0.000 0.686 5 A CB 1.847 20.880 19.000 0.054 0.000 1.285 5 A HN -0.121 nan 8.150 nan 0.000 0.403 6 V N 2.274 122.223 119.914 0.058 0.000 2.448 6 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 6 V C -0.482 175.643 176.094 0.052 0.000 1.025 6 V CA -0.318 62.007 62.300 0.042 0.000 0.859 6 V CB 1.285 33.115 31.823 0.011 0.000 0.988 6 V HN 0.714 nan 8.190 nan 0.000 0.431 7 L N 6.188 127.440 121.223 0.048 0.000 2.282 7 L HA 0.837 5.177 4.340 -0.000 0.000 0.288 7 L C -0.241 176.661 176.870 0.052 0.000 1.033 7 L CA -0.745 54.126 54.840 0.052 0.000 0.807 7 L CB 1.645 43.730 42.059 0.042 0.000 1.209 7 L HN 0.597 nan 8.230 nan 0.000 0.423 8 V N -0.257 119.694 119.914 0.061 0.000 3.040 8 V HA 1.115 5.235 4.120 -0.000 0.000 0.312 8 V C -0.109 175.959 176.094 -0.043 0.000 1.115 8 V CA -0.122 62.211 62.300 0.055 0.000 0.998 8 V CB 1.686 33.577 31.823 0.113 0.000 1.042 8 V HN 0.984 nan 8.190 nan 0.000 0.433 9 G N 0.933 109.595 108.800 -0.230 0.000 2.368 9 G HA2 0.286 4.246 3.960 -0.000 0.000 0.302 9 G HA3 0.286 4.246 3.960 -0.000 0.000 0.302 9 G C -1.330 173.411 174.900 -0.266 0.000 1.329 9 G CA -0.681 44.089 45.100 -0.551 0.000 0.935 9 G HN 1.112 nan 8.290 nan 0.000 0.590 10 L N 1.749 122.856 121.223 -0.193 0.000 2.473 10 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 10 L C -1.326 175.556 176.870 0.019 0.000 1.215 10 L CA -1.351 53.477 54.840 -0.019 0.000 0.823 10 L CB 0.325 42.345 42.059 -0.066 0.000 1.099 10 L HN 0.380 nan 8.230 nan 0.000 0.483 11 P HA -0.044 nan 4.420 nan 0.000 0.262 11 P C 0.724 178.115 177.300 0.152 0.000 1.182 11 P CA 0.895 64.041 63.100 0.076 0.000 0.761 11 P CB 0.645 32.385 31.700 0.066 0.000 0.795 12 G N 2.926 111.785 108.800 0.098 0.000 2.205 12 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.261 12 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.261 12 G C 1.174 176.109 174.900 0.057 0.000 0.980 12 G CA 0.589 45.738 45.100 0.082 0.000 0.632 12 G HN 0.637 nan 8.290 nan 0.000 0.533 13 S N -0.347 115.383 115.700 0.050 0.000 2.447 13 S HA 0.336 4.806 4.470 -0.000 0.000 0.233 13 S C 2.281 176.878 174.600 -0.005 0.000 1.006 13 S CA 1.637 59.843 58.200 0.009 0.000 0.957 13 S CB -0.071 63.116 63.200 -0.020 0.000 0.773 13 S HN 2.448 nan 8.310 nan 0.000 0.507 14 G N 1.064 109.868 108.800 0.005 0.000 2.154 14 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.186 14 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.186 14 G C 0.644 175.549 174.900 0.008 0.000 1.000 14 G CA 0.181 45.283 45.100 0.003 0.000 0.664 14 G HN 0.479 nan 8.290 nan 0.000 0.513 15 K N 0.640 121.047 120.400 0.012 0.000 2.034 15 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 15 K C 2.587 179.199 176.600 0.020 0.000 1.051 15 K CA 2.038 58.336 56.287 0.019 0.000 0.931 15 K CB -0.318 32.197 32.500 0.025 0.000 0.715 15 K HN 0.349 nan 8.250 nan 0.000 0.446 16 S N 0.181 115.893 115.700 0.019 0.000 2.406 16 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 16 S C 2.027 176.636 174.600 0.016 0.000 1.020 16 S CA 1.489 59.699 58.200 0.018 0.000 0.965 16 S CB -0.194 63.016 63.200 0.016 0.000 0.798 16 S HN 0.343 nan 8.310 nan 0.000 0.488 17 T N 2.899 117.461 114.554 0.013 0.000 2.732 17 T HA 0.073 4.423 4.350 -0.000 0.000 0.261 17 T C 1.776 176.483 174.700 0.012 0.000 1.040 17 T CA 0.817 62.924 62.100 0.010 0.000 1.145 17 T CB -0.248 68.623 68.868 0.006 0.000 0.866 17 T HN 0.210 nan 8.240 nan 0.000 0.427 18 I N 1.743 122.320 120.570 0.012 0.000 2.286 18 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 18 I C 2.842 178.973 176.117 0.022 0.000 1.115 18 I CA 1.322 62.631 61.300 0.015 0.000 1.392 18 I CB -1.929 36.079 38.000 0.013 0.000 1.065 18 I HN 0.310 nan 8.210 nan 0.000 0.418 19 G N 0.689 109.503 108.800 0.024 0.000 2.421 19 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 19 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 19 G C 1.903 176.822 174.900 0.031 0.000 1.171 19 G CA 0.696 45.814 45.100 0.031 0.000 0.775 19 G HN 0.275 nan 8.290 nan 0.000 0.543 20 R N 0.378 120.893 120.500 0.026 0.000 2.112 20 R HA -0.127 4.212 4.340 -0.000 0.000 0.242 20 R C 2.822 179.135 176.300 0.023 0.000 1.137 20 R CA 1.798 57.913 56.100 0.024 0.000 0.944 20 R CB -0.268 30.043 30.300 0.018 0.000 0.857 20 R HN 0.313 nan 8.270 nan 0.000 0.435 21 R N 0.044 120.556 120.500 0.020 0.000 2.081 21 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 21 R C 2.411 178.723 176.300 0.020 0.000 1.131 21 R CA 1.453 57.564 56.100 0.018 0.000 0.960 21 R CB -0.541 29.767 30.300 0.015 0.000 0.856 21 R HN 0.218 nan 8.270 nan 0.000 0.436 22 L N 0.857 122.094 121.223 0.024 0.000 2.046 22 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 22 L C 2.299 179.185 176.870 0.027 0.000 1.077 22 L CA 1.913 56.769 54.840 0.026 0.000 0.747 22 L CB -0.586 41.492 42.059 0.031 0.000 0.896 22 L HN 0.152 nan 8.230 nan 0.000 0.432 23 A N -0.547 122.292 122.820 0.032 0.000 1.883 23 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 23 A C 2.320 179.919 177.584 0.025 0.000 1.186 23 A CA 2.033 54.091 52.037 0.034 0.000 0.624 23 A CB -0.569 18.459 19.000 0.048 0.000 0.822 23 A HN 0.502 nan 8.150 nan 0.000 0.444 24 K N -0.443 119.970 120.400 0.023 0.000 2.044 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 24 K C 2.260 178.868 176.600 0.014 0.000 1.049 24 K CA 1.408 57.706 56.287 0.017 0.000 0.927 24 K CB -0.375 32.134 32.500 0.015 0.000 0.713 24 K HN 0.475 nan 8.250 nan 0.000 0.443 25 A N 0.943 123.772 122.820 0.014 0.000 1.969 25 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 25 A C 1.972 179.562 177.584 0.010 0.000 1.169 25 A CA 1.136 53.180 52.037 0.011 0.000 0.635 25 A CB -0.344 18.663 19.000 0.012 0.000 0.810 25 A HN 0.180 nan 8.150 nan 0.000 0.445 26 L N -1.402 119.827 121.223 0.011 0.000 2.509 26 L HA 0.194 4.534 4.340 -0.000 0.000 0.222 26 L C 1.590 178.462 176.870 0.004 0.000 1.123 26 L CA 0.534 55.378 54.840 0.007 0.000 0.856 26 L CB -0.114 41.949 42.059 0.007 0.000 0.985 26 L HN 0.560 nan 8.230 nan 0.000 0.456 27 G N 0.971 109.775 108.800 0.006 0.000 2.160 27 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 27 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 27 G C 0.073 174.976 174.900 0.004 0.000 1.022 27 G CA 0.285 45.388 45.100 0.005 0.000 0.741 27 G HN 0.294 nan 8.290 nan 0.000 0.508 28 V N -3.072 116.847 119.914 0.008 0.000 3.158 28 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 28 V C 0.796 176.908 176.094 0.031 0.000 1.181 28 V CA -0.320 61.982 62.300 0.004 0.000 1.054 28 V CB 1.611 33.421 31.823 -0.020 0.000 1.085 28 V HN 1.334 nan 8.190 nan 0.000 0.446 29 G N 0.059 108.892 108.800 0.054 0.000 2.476 29 G HA2 0.574 4.534 3.960 -0.000 0.000 0.286 29 G HA3 0.574 4.534 3.960 -0.000 0.000 0.286 29 G C -1.119 173.892 174.900 0.185 0.000 1.177 29 G CA -0.558 44.613 45.100 0.118 0.000 0.870 29 G HN 1.083 nan 8.290 nan 0.000 0.528 30 L N 0.857 122.157 121.223 0.129 0.000 2.295 30 L HA 0.662 5.002 4.340 -0.000 0.000 0.285 30 L C -0.619 176.242 176.870 -0.014 0.000 1.035 30 L CA -0.766 54.129 54.840 0.092 0.000 0.806 30 L CB 1.509 43.598 42.059 0.050 0.000 1.214 30 L HN 0.411 nan 8.230 nan 0.000 0.426 31 L N 4.866 126.000 121.223 -0.149 0.000 2.325 31 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 31 L C -1.301 175.493 176.870 -0.127 0.000 1.004 31 L CA -0.420 54.269 54.840 -0.252 0.000 0.823 31 L CB 1.320 43.017 42.059 -0.603 0.000 1.236 31 L HN 0.643 nan 8.230 nan 0.000 0.415 32 D N 2.998 123.354 120.400 -0.072 0.000 2.441 32 D HA 0.096 4.735 4.640 -0.000 0.000 0.231 32 D C 1.274 177.561 176.300 -0.022 0.000 1.073 32 D CA -0.138 53.845 54.000 -0.029 0.000 0.850 32 D CB 1.825 42.622 40.800 -0.006 0.000 1.062 32 D HN 0.732 nan 8.370 nan 0.000 0.524 33 T N 0.990 115.533 114.554 -0.018 0.000 2.778 33 T HA -0.216 4.133 4.350 -0.000 0.000 0.269 33 T C 1.101 175.819 174.700 0.029 0.000 1.050 33 T CA 1.132 63.227 62.100 -0.009 0.000 1.137 33 T CB 0.061 68.919 68.868 -0.017 0.000 0.860 33 T HN 0.254 nan 8.240 nan 0.000 0.468 34 D N 1.018 121.457 120.400 0.065 0.000 2.097 34 D HA -0.038 4.601 4.640 -0.000 0.000 0.195 34 D C 2.395 178.743 176.300 0.080 0.000 0.989 34 D CA 0.998 55.064 54.000 0.111 0.000 0.827 34 D CB -0.488 40.378 40.800 0.110 0.000 0.966 34 D HN 0.351 nan 8.370 nan 0.000 0.456 35 V N 1.787 121.728 119.914 0.044 0.000 2.287 35 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 35 V C 2.618 178.724 176.094 0.020 0.000 1.053 35 V CA 1.897 64.214 62.300 0.028 0.000 1.027 35 V CB -0.868 30.963 31.823 0.012 0.000 0.646 35 V HN 0.180 nan 8.190 nan 0.000 0.447 36 A N 0.051 122.874 122.820 0.005 0.000 1.892 36 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 36 A C 2.167 179.754 177.584 0.005 0.000 1.188 36 A CA 2.261 54.294 52.037 -0.006 0.000 0.631 36 A CB -0.647 18.335 19.000 -0.029 0.000 0.822 36 A HN 0.533 nan 8.150 nan 0.000 0.447 37 I N -0.389 120.192 120.570 0.019 0.000 2.151 37 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 37 I C 2.523 178.671 176.117 0.052 0.000 1.080 37 I CA 1.965 63.284 61.300 0.032 0.000 1.339 37 I CB -0.584 37.452 38.000 0.059 0.000 1.039 37 I HN 0.458 nan 8.210 nan 0.000 0.409 38 E N 0.406 120.644 120.200 0.063 0.000 2.072 38 E HA -0.250 4.099 4.350 -0.000 0.000 0.191 38 E C 2.247 178.868 176.600 0.035 0.000 0.985 38 E CA 1.016 57.450 56.400 0.057 0.000 0.801 38 E CB -0.140 29.594 29.700 0.056 0.000 0.750 38 E HN 0.571 nan 8.360 nan 0.000 0.452 39 Q N 0.251 120.066 119.800 0.024 0.000 2.084 39 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 39 Q C 2.207 178.214 176.000 0.011 0.000 0.978 39 Q CA 1.090 56.902 55.803 0.015 0.000 0.844 39 Q CB 0.050 28.793 28.738 0.008 0.000 0.898 39 Q HN 0.108 nan 8.270 nan 0.000 0.426 40 R N 0.277 120.783 120.500 0.009 0.000 2.062 40 R HA 0.003 4.342 4.340 -0.000 0.000 0.226 40 R C 1.776 178.080 176.300 0.007 0.000 1.125 40 R CA 1.321 57.423 56.100 0.003 0.000 0.966 40 R CB -1.395 28.901 30.300 -0.006 0.000 0.861 40 R HN 0.374 nan 8.270 nan 0.000 0.433 41 T N -2.314 112.249 114.554 0.014 0.000 2.771 41 T HA 0.339 4.688 4.350 -0.000 0.000 0.290 41 T C 1.613 176.326 174.700 0.022 0.000 1.005 41 T CA -0.094 62.017 62.100 0.019 0.000 0.944 41 T CB 0.952 69.837 68.868 0.029 0.000 1.147 41 T HN 0.186 nan 8.240 nan 0.000 0.534 42 G N -0.215 108.599 108.800 0.023 0.000 2.511 42 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 42 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 42 G C 0.808 175.725 174.900 0.028 0.000 1.133 42 G CA -0.111 45.002 45.100 0.022 0.000 0.792 42 G HN 0.904 nan 8.290 nan 0.000 0.539 43 R N -0.703 119.821 120.500 0.039 0.000 3.029 43 R HA 0.698 5.038 4.340 -0.000 0.000 0.239 43 R C -0.658 175.676 176.300 0.057 0.000 1.351 43 R CA -0.679 55.448 56.100 0.045 0.000 1.052 43 R CB 0.447 30.776 30.300 0.048 0.000 1.354 43 R HN -0.049 nan 8.270 nan 0.000 0.499 44 S N -0.000 115.733 115.700 0.055 0.000 2.624 44 S HA 0.191 4.661 4.470 -0.000 0.000 0.263 44 S C 1.680 176.333 174.600 0.089 0.000 1.287 44 S CA -0.753 57.482 58.200 0.058 0.000 0.990 44 S CB 0.482 63.704 63.200 0.036 0.000 0.950 44 S HN 0.451 nan 8.310 nan 0.000 0.561 45 I N 1.288 121.906 120.570 0.080 0.000 2.286 45 I HA -0.111 4.058 4.170 -0.000 0.000 0.245 45 I C 2.516 178.684 176.117 0.084 0.000 1.104 45 I CA 1.317 62.676 61.300 0.097 0.000 1.397 45 I CB -1.793 36.208 38.000 0.002 0.000 1.072 45 I HN 0.685 nan 8.210 nan 0.000 0.417 46 A N 0.841 123.664 122.820 0.005 0.000 1.972 46 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 46 A C 1.926 179.554 177.584 0.073 0.000 1.169 46 A CA 1.911 53.948 52.037 0.001 0.000 0.635 46 A CB -0.599 18.375 19.000 -0.042 0.000 0.810 46 A HN 0.335 nan 8.150 nan 0.000 0.446 47 D N 0.112 120.554 120.400 0.070 0.000 2.117 47 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 47 D C 1.786 178.140 176.300 0.091 0.000 0.987 47 D CA 1.250 55.293 54.000 0.071 0.000 0.829 47 D CB -0.313 40.520 40.800 0.055 0.000 0.961 47 D HN 0.550 nan 8.370 nan 0.000 0.460 48 I N -0.330 120.314 120.570 0.124 0.000 2.179 48 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 48 I C 2.043 178.214 176.117 0.089 0.000 1.088 48 I CA 0.724 62.094 61.300 0.116 0.000 1.357 48 I CB -0.294 37.810 38.000 0.173 0.000 1.051 48 I HN -0.088 nan 8.210 nan 0.000 0.409 49 F N 1.093 121.036 119.950 -0.012 0.000 2.126 49 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 49 F C 2.599 178.389 175.800 -0.016 0.000 1.096 49 F CA 1.736 59.713 58.000 -0.038 0.000 1.255 49 F CB -0.413 38.525 39.000 -0.104 0.000 0.997 49 F HN 0.025 nan 8.300 nan 0.000 0.479 50 A N -1.017 121.895 122.820 0.153 0.000 1.897 50 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 50 A C 2.163 179.776 177.584 0.049 0.000 1.181 50 A CA 2.009 54.096 52.037 0.084 0.000 0.620 50 A CB -1.109 17.929 19.000 0.063 0.000 0.821 50 A HN 0.327 nan 8.150 nan 0.000 0.443 51 T N -0.418 114.161 114.554 0.042 0.000 2.851 51 T HA -0.028 4.322 4.350 -0.000 0.000 0.262 51 T C 1.100 175.806 174.700 0.010 0.000 1.043 51 T CA 1.726 63.841 62.100 0.024 0.000 1.140 51 T CB -0.219 68.664 68.868 0.024 0.000 0.872 51 T HN 0.547 nan 8.240 nan 0.000 0.446 52 D N -0.563 119.837 120.400 0.000 0.000 2.455 52 D HA 0.419 5.059 4.640 -0.000 0.000 0.228 52 D C 0.756 177.024 176.300 -0.053 0.000 1.070 52 D CA 0.679 54.666 54.000 -0.022 0.000 0.881 52 D CB 0.754 41.542 40.800 -0.020 0.000 1.087 52 D HN 0.475 nan 8.370 nan 0.000 0.498 53 G N 1.208 109.956 108.800 -0.086 0.000 2.663 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 53 G C 0.450 175.154 174.900 -0.327 0.000 1.246 53 G CA -0.084 44.931 45.100 -0.142 0.000 0.795 53 G HN 0.120 nan 8.290 nan 0.000 0.627 54 E N -0.297 119.654 120.200 -0.415 0.000 2.085 54 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 54 E C 2.113 178.594 176.600 -0.198 0.000 0.994 54 E CA 1.735 57.821 56.400 -0.524 0.000 0.801 54 E CB -0.091 29.491 29.700 -0.198 0.000 0.743 54 E HN 0.492 nan 8.360 nan 0.000 0.453 55 Q N 0.294 120.027 119.800 -0.113 0.000 2.170 55 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 55 Q C 1.835 177.796 176.000 -0.065 0.000 0.976 55 Q CA 1.707 57.473 55.803 -0.062 0.000 0.858 55 Q CB 0.059 28.770 28.738 -0.045 0.000 0.907 55 Q HN 0.326 nan 8.270 nan 0.000 0.433 56 E N -0.565 119.587 120.200 -0.080 0.000 2.158 56 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 56 E C 1.624 178.186 176.600 -0.064 0.000 0.982 56 E CA 0.434 56.793 56.400 -0.068 0.000 0.823 56 E CB -0.418 29.249 29.700 -0.056 0.000 0.766 56 E HN 0.272 nan 8.360 nan 0.000 0.468 57 F N 1.453 121.261 119.950 -0.236 0.000 2.091 57 F HA -0.230 4.297 4.527 0.001 0.000 0.299 57 F C 1.948 177.683 175.800 -0.108 0.000 1.103 57 F CA 1.752 59.629 58.000 -0.205 0.000 1.228 57 F CB -0.030 38.736 39.000 -0.390 0.000 0.984 57 F HN -0.021 nan 8.300 nan 0.000 0.477 58 R N 0.471 120.915 120.500 -0.093 0.000 2.096 58 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 58 R C 2.425 178.624 176.300 -0.169 0.000 1.127 58 R CA 1.536 57.560 56.100 -0.127 0.000 0.968 58 R CB -1.082 29.211 30.300 -0.013 0.000 0.861 58 R HN 0.419 nan 8.270 nan 0.000 0.440 59 R N 1.056 121.475 120.500 -0.135 0.000 2.066 59 R HA -0.069 4.270 4.340 -0.000 0.000 0.232 59 R C 2.103 178.317 176.300 -0.143 0.000 1.131 59 R CA 1.239 57.271 56.100 -0.114 0.000 0.955 59 R CB -0.139 30.113 30.300 -0.079 0.000 0.851 59 R HN 0.056 nan 8.270 nan 0.000 0.432 60 I N 1.548 122.008 120.570 -0.182 0.000 2.163 60 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 60 I C 2.506 178.478 176.117 -0.241 0.000 1.085 60 I CA 1.661 62.845 61.300 -0.193 0.000 1.347 60 I CB -1.350 36.530 38.000 -0.200 0.000 1.044 60 I HN 0.448 nan 8.210 nan 0.000 0.408 61 E N 1.292 121.262 120.200 -0.384 0.000 2.038 61 E HA -0.289 4.060 4.350 -0.000 0.000 0.195 61 E C 2.176 178.664 176.600 -0.187 0.000 1.000 61 E CA 1.659 57.845 56.400 -0.356 0.000 0.803 61 E CB -0.076 29.295 29.700 -0.548 0.000 0.750 61 E HN 0.492 nan 8.360 nan 0.000 0.448 62 E N 0.274 120.383 120.200 -0.152 0.000 2.070 62 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 62 E C 1.760 178.314 176.600 -0.077 0.000 1.004 62 E CA 1.942 58.286 56.400 -0.095 0.000 0.805 62 E CB -0.134 29.520 29.700 -0.076 0.000 0.744 62 E HN 0.281 nan 8.360 nan 0.000 0.451 63 D N -0.989 119.362 120.400 -0.082 0.000 2.097 63 D HA -0.144 4.495 4.640 -0.000 0.000 0.195 63 D C 1.976 178.241 176.300 -0.059 0.000 0.989 63 D CA 1.491 55.454 54.000 -0.062 0.000 0.827 63 D CB 0.141 40.906 40.800 -0.059 0.000 0.966 63 D HN 0.064 nan 8.370 nan 0.000 0.456 64 V N -0.076 119.794 119.914 -0.074 0.000 2.282 64 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 64 V C 2.493 178.553 176.094 -0.058 0.000 1.057 64 V CA 1.456 63.716 62.300 -0.066 0.000 1.032 64 V CB -0.547 31.229 31.823 -0.078 0.000 0.645 64 V HN 0.178 nan 8.190 nan 0.000 0.447 65 V N -0.345 119.531 119.914 -0.064 0.000 2.261 65 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 65 V C 2.574 178.640 176.094 -0.048 0.000 1.047 65 V CA 2.273 64.539 62.300 -0.056 0.000 1.015 65 V CB -0.788 31.002 31.823 -0.056 0.000 0.642 65 V HN 0.459 nan 8.190 nan 0.000 0.446 66 R N 0.095 120.572 120.500 -0.038 0.000 2.103 66 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 66 R C 2.413 178.707 176.300 -0.011 0.000 1.142 66 R CA 1.642 57.729 56.100 -0.022 0.000 0.960 66 R CB -0.685 29.606 30.300 -0.015 0.000 0.858 66 R HN 0.556 nan 8.270 nan 0.000 0.439 67 A N 1.095 123.906 122.820 -0.015 0.000 1.933 67 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 67 A C 2.368 179.954 177.584 0.003 0.000 1.175 67 A CA 1.647 53.681 52.037 -0.005 0.000 0.628 67 A CB -0.592 18.401 19.000 -0.011 0.000 0.814 67 A HN 0.417 nan 8.150 nan 0.000 0.444 68 A N -0.162 122.651 122.820 -0.012 0.000 1.902 68 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 68 A C 2.110 179.708 177.584 0.023 0.000 1.181 68 A CA 1.482 53.517 52.037 -0.003 0.000 0.623 68 A CB -0.648 18.323 19.000 -0.048 0.000 0.818 68 A HN 0.470 nan 8.150 nan 0.000 0.443 69 L N -0.923 120.286 121.223 -0.023 0.000 2.191 69 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 69 L C 2.899 179.805 176.870 0.060 0.000 1.103 69 L CA 0.980 55.786 54.840 -0.056 0.000 0.769 69 L CB -0.367 41.580 42.059 -0.186 0.000 0.908 69 L HN 0.461 nan 8.230 nan 0.000 0.438 70 A N -0.797 122.059 122.820 0.059 0.000 1.911 70 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 70 A C 1.776 179.398 177.584 0.063 0.000 1.189 70 A CA 1.149 53.227 52.037 0.069 0.000 0.639 70 A CB -0.104 18.924 19.000 0.048 0.000 0.839 70 A HN 0.279 nan 8.150 nan 0.000 0.449 71 D N -1.642 118.796 120.400 0.065 0.000 2.366 71 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 71 D C -0.048 176.314 176.300 0.103 0.000 1.022 71 D CA 0.477 54.518 54.000 0.067 0.000 0.868 71 D CB -0.022 40.811 40.800 0.055 0.000 0.953 71 D HN 0.535 nan 8.370 nan 0.000 0.514 72 H N 1.069 120.147 119.070 0.012 0.000 2.541 72 H HA 0.197 4.753 4.556 -0.000 0.000 0.316 72 H C -0.037 175.303 175.328 0.019 0.000 1.043 72 H CA -0.330 55.724 56.048 0.011 0.000 1.232 72 H CB 0.806 30.569 29.762 0.002 0.000 1.406 72 H HN -0.288 nan 8.280 nan 0.000 0.469 73 D N 3.035 123.209 120.400 -0.376 0.000 2.340 73 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 73 D C 1.314 177.398 176.300 -0.360 0.000 1.081 73 D CA 0.364 54.203 54.000 -0.268 0.000 0.842 73 D CB 0.752 41.474 40.800 -0.131 0.000 0.934 73 D HN 0.767 nan 8.370 nan 0.000 0.511 74 G N 0.346 108.672 108.800 -0.790 0.000 3.137 74 G HA2 0.334 4.294 3.960 -0.000 0.000 0.163 74 G HA3 0.334 4.294 3.960 -0.000 0.000 0.163 74 G C -0.106 174.776 174.900 -0.030 0.000 1.602 74 G CA -0.153 44.745 45.100 -0.338 0.000 1.067 74 G HN 0.033 nan 8.290 nan 0.000 0.568 75 V N 0.612 120.623 119.914 0.162 0.000 2.427 75 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 75 V C -0.723 175.490 176.094 0.199 0.000 1.034 75 V CA -0.496 61.894 62.300 0.149 0.000 0.893 75 V CB 1.307 33.184 31.823 0.091 0.000 0.982 75 V HN 0.463 nan 8.190 nan 0.000 0.452 76 L N 4.713 126.013 121.223 0.128 0.000 2.325 76 L HA 0.644 4.983 4.340 -0.000 0.000 0.281 76 L C 0.007 176.893 176.870 0.028 0.000 1.004 76 L CA 0.471 55.345 54.840 0.056 0.000 0.823 76 L CB 1.962 44.049 42.059 0.047 0.000 1.236 76 L HN 0.620 nan 8.230 nan 0.000 0.415 77 S N 5.602 121.308 115.700 0.009 0.000 2.438 77 S HA 0.609 5.079 4.470 -0.000 0.000 0.316 77 S C -0.530 174.080 174.600 0.017 0.000 1.084 77 S CA -0.472 57.739 58.200 0.018 0.000 1.107 77 S CB 0.893 64.105 63.200 0.020 0.000 0.981 77 S HN 0.418 nan 8.310 nan 0.000 0.466 78 L N 2.996 124.236 121.223 0.029 0.000 2.350 78 L HA 0.468 4.807 4.340 -0.000 0.000 0.275 78 L C 1.289 178.200 176.870 0.068 0.000 1.099 78 L CA 0.177 55.042 54.840 0.041 0.000 0.808 78 L CB 0.219 42.304 42.059 0.044 0.000 1.149 78 L HN 0.761 nan 8.230 nan 0.000 0.442 79 G N 1.603 110.458 108.800 0.093 0.000 2.562 79 G HA2 0.235 4.194 3.960 -0.000 0.000 0.233 79 G HA3 0.235 4.194 3.960 -0.000 0.000 0.233 79 G C 1.025 176.005 174.900 0.134 0.000 1.266 79 G CA 0.082 45.262 45.100 0.134 0.000 0.852 79 G HN 0.932 nan 8.290 nan 0.000 0.581 80 G N 0.538 109.411 108.800 0.123 0.000 2.448 80 G HA2 0.067 4.027 3.960 -0.000 0.000 0.219 80 G HA3 0.067 4.027 3.960 -0.000 0.000 0.219 80 G C 1.336 176.333 174.900 0.163 0.000 1.127 80 G CA 1.151 46.331 45.100 0.133 0.000 0.766 80 G HN 1.057 nan 8.290 nan 0.000 0.552 81 G N -0.193 108.692 108.800 0.141 0.000 3.434 81 G HA2 0.413 4.372 3.960 -0.000 0.000 0.258 81 G HA3 0.413 4.372 3.960 -0.000 0.000 0.258 81 G C 1.455 176.415 174.900 0.101 0.000 1.128 81 G CA 0.971 46.136 45.100 0.109 0.000 0.792 81 G HN 0.471 nan 8.290 nan 0.000 0.539 82 A N 0.777 123.663 122.820 0.110 0.000 1.972 82 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 82 A C 2.554 180.148 177.584 0.016 0.000 1.169 82 A CA 1.877 53.953 52.037 0.065 0.000 0.635 82 A CB -0.531 18.502 19.000 0.055 0.000 0.810 82 A HN 0.923 nan 8.150 nan 0.000 0.446 83 V N -1.415 118.497 119.914 -0.004 0.000 3.026 83 V HA -0.155 3.964 4.120 -0.000 0.000 0.265 83 V C 2.145 178.183 176.094 -0.093 0.000 1.121 83 V CA 2.293 64.552 62.300 -0.068 0.000 1.142 83 V CB -2.087 29.650 31.823 -0.142 0.000 0.730 83 V HN 0.697 nan 8.190 nan 0.000 0.503 84 T N -2.215 112.298 114.554 -0.068 0.000 3.055 84 T HA 0.066 4.415 4.350 -0.000 0.000 0.265 84 T C 1.011 175.689 174.700 -0.036 0.000 1.111 84 T CA 0.815 62.880 62.100 -0.058 0.000 1.118 84 T CB -0.521 68.326 68.868 -0.036 0.000 0.909 84 T HN 0.511 nan 8.240 nan 0.000 0.501 85 S N 3.670 119.355 115.700 -0.026 0.000 2.474 85 S HA 0.305 4.774 4.470 -0.000 0.000 0.276 85 S C -1.604 172.978 174.600 -0.030 0.000 1.227 85 S CA -1.163 57.022 58.200 -0.026 0.000 1.050 85 S CB 1.439 64.623 63.200 -0.026 0.000 0.939 85 S HN 0.276 nan 8.310 nan 0.000 0.490 86 P HA -0.038 nan 4.420 nan 0.000 0.220 86 P C 1.588 178.876 177.300 -0.020 0.000 1.148 86 P CA 0.752 63.837 63.100 -0.025 0.000 0.803 86 P CB -0.076 31.610 31.700 -0.022 0.000 0.782 87 G N -0.200 108.588 108.800 -0.021 0.000 2.443 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 87 G C 1.595 176.485 174.900 -0.017 0.000 1.131 87 G CA 0.429 45.518 45.100 -0.018 0.000 0.775 87 G HN 0.171 nan 8.290 nan 0.000 0.547 88 V N 0.795 120.696 119.914 -0.022 0.000 2.307 88 V HA -0.157 3.962 4.120 -0.000 0.000 0.245 88 V C 2.925 179.012 176.094 -0.012 0.000 1.045 88 V CA 1.899 64.187 62.300 -0.020 0.000 1.024 88 V CB -0.437 31.372 31.823 -0.024 0.000 0.651 88 V HN 0.341 nan 8.190 nan 0.000 0.449 89 R N 0.397 120.889 120.500 -0.015 0.000 2.096 89 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 89 R C 2.360 178.663 176.300 0.005 0.000 1.127 89 R CA 1.515 57.609 56.100 -0.010 0.000 0.968 89 R CB -0.580 29.706 30.300 -0.024 0.000 0.861 89 R HN 0.537 nan 8.270 nan 0.000 0.440 90 A N 1.372 124.194 122.820 0.004 0.000 1.929 90 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 90 A C 2.381 179.983 177.584 0.030 0.000 1.176 90 A CA 1.210 53.255 52.037 0.013 0.000 0.628 90 A CB -0.445 18.558 19.000 0.005 0.000 0.816 90 A HN 0.351 nan 8.150 nan 0.000 0.444 91 A N -0.299 122.538 122.820 0.028 0.000 2.024 91 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 91 A C 2.029 179.676 177.584 0.105 0.000 1.164 91 A CA 1.444 53.511 52.037 0.051 0.000 0.643 91 A CB -0.521 18.491 19.000 0.020 0.000 0.806 91 A HN 0.477 nan 8.150 nan 0.000 0.451 92 L N -0.763 120.509 121.223 0.082 0.000 2.341 92 L HA 0.103 4.442 4.340 -0.000 0.000 0.214 92 L C 1.594 178.571 176.870 0.179 0.000 1.115 92 L CA 0.111 55.021 54.840 0.117 0.000 0.820 92 L CB -0.443 41.644 42.059 0.047 0.000 0.944 92 L HN 0.362 nan 8.230 nan 0.000 0.452 93 A N 0.159 123.045 122.820 0.110 0.000 2.546 93 A HA 0.359 4.679 4.320 -0.000 0.000 0.243 93 A C 1.427 179.037 177.584 0.044 0.000 1.063 93 A CA 0.759 52.838 52.037 0.069 0.000 0.757 93 A CB -0.309 18.711 19.000 0.034 0.000 0.991 93 A HN 0.563 nan 8.150 nan 0.000 0.503 94 G N 1.475 110.282 108.800 0.011 0.000 2.299 94 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 94 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 94 G C 0.437 175.281 174.900 -0.093 0.000 1.027 94 G CA 0.410 45.473 45.100 -0.062 0.000 0.619 94 G HN 1.019 nan 8.290 nan 0.000 0.513 95 H N 1.092 120.172 119.070 0.017 0.000 2.671 95 H HA 0.375 4.931 4.556 -0.000 0.000 0.372 95 H C 0.193 175.537 175.328 0.026 0.000 1.227 95 H CA 1.020 57.081 56.048 0.022 0.000 1.426 95 H CB 0.559 30.336 29.762 0.025 0.000 1.480 95 H HN 0.134 nan 8.280 nan 0.000 0.611 96 T N 2.928 117.580 114.554 0.163 0.000 2.727 96 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 96 T C 0.070 174.832 174.700 0.103 0.000 0.915 96 T CA -0.473 61.690 62.100 0.104 0.000 1.066 96 T CB -0.263 68.651 68.868 0.078 0.000 0.891 96 T HN 0.194 nan 8.240 nan 0.000 0.516 97 V N 5.026 124.996 119.914 0.094 0.000 2.376 97 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 97 V C -0.015 176.138 176.094 0.099 0.000 1.015 97 V CA -0.896 61.458 62.300 0.090 0.000 0.834 97 V CB 1.650 33.525 31.823 0.087 0.000 1.001 97 V HN 0.640 nan 8.190 nan 0.000 0.428 98 V N 5.342 125.315 119.914 0.098 0.000 2.350 98 V HA 0.286 4.406 4.120 -0.000 0.000 0.276 98 V C -0.479 175.705 176.094 0.150 0.000 1.028 98 V CA -0.727 61.640 62.300 0.111 0.000 0.860 98 V CB 1.089 32.962 31.823 0.082 0.000 0.990 98 V HN 0.744 nan 8.190 nan 0.000 0.453 99 Y N 6.551 126.857 120.300 0.010 0.000 2.504 99 Y HA 0.474 5.024 4.550 -0.001 0.000 0.351 99 Y C -0.112 175.756 175.900 -0.054 0.000 0.988 99 Y CA -1.608 56.474 58.100 -0.031 0.000 1.239 99 Y CB 0.581 39.043 38.460 0.003 0.000 1.128 99 Y HN 0.538 nan 8.280 nan 0.000 0.525 100 L N 6.962 128.189 121.223 0.006 0.000 2.325 100 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 100 L C 0.274 176.938 176.870 -0.343 0.000 1.089 100 L CA -0.072 54.671 54.840 -0.160 0.000 0.836 100 L CB 0.344 42.362 42.059 -0.067 0.000 1.184 100 L HN 0.496 nan 8.230 nan 0.000 0.444 101 E N 3.557 123.473 120.200 -0.473 0.000 2.249 101 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 101 E C -0.932 175.555 176.600 -0.188 0.000 1.016 101 E CA -0.701 55.439 56.400 -0.432 0.000 0.830 101 E CB 2.642 32.048 29.700 -0.490 0.000 1.081 101 E HN 0.269 nan 8.360 nan 0.000 0.395 102 I N 1.430 121.943 120.570 -0.094 0.000 2.692 102 I HA 0.068 4.237 4.170 -0.000 0.000 0.293 102 I C -0.356 175.778 176.117 0.028 0.000 1.200 102 I CA -0.456 60.830 61.300 -0.023 0.000 1.036 102 I CB 1.982 39.989 38.000 0.012 0.000 1.258 102 I HN 0.569 nan 8.210 nan 0.000 0.421 103 S N 5.511 121.219 115.700 0.013 0.000 2.576 103 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 103 S C 1.274 175.909 174.600 0.058 0.000 1.352 103 S CA 0.185 58.405 58.200 0.033 0.000 1.021 103 S CB 1.115 64.316 63.200 0.002 0.000 0.887 103 S HN 0.949 nan 8.310 nan 0.000 0.542 104 A N 2.319 125.188 122.820 0.081 0.000 1.930 104 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 104 A C 2.397 179.904 177.584 -0.128 0.000 1.175 104 A CA 1.582 53.662 52.037 0.071 0.000 0.627 104 A CB -1.590 17.497 19.000 0.145 0.000 0.815 104 A HN 1.356 nan 8.150 nan 0.000 0.443 105 A N -0.371 122.401 122.820 -0.081 0.000 1.898 105 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 105 A C 1.989 179.492 177.584 -0.134 0.000 1.181 105 A CA 2.056 54.028 52.037 -0.107 0.000 0.620 105 A CB -0.406 18.559 19.000 -0.060 0.000 0.819 105 A HN 0.491 nan 8.150 nan 0.000 0.442 106 E N 0.084 120.219 120.200 -0.107 0.000 2.072 106 E HA -0.014 4.335 4.350 -0.000 0.000 0.191 106 E C 2.016 178.531 176.600 -0.142 0.000 0.985 106 E CA 1.442 57.782 56.400 -0.099 0.000 0.801 106 E CB -0.831 28.832 29.700 -0.061 0.000 0.750 106 E HN 0.383 nan 8.360 nan 0.000 0.452 107 G N 0.276 108.963 108.800 -0.188 0.000 2.446 107 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 107 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 107 G C 1.776 176.361 174.900 -0.525 0.000 1.168 107 G CA 0.982 45.923 45.100 -0.265 0.000 0.771 107 G HN 0.296 nan 8.290 nan 0.000 0.551 108 V N 0.562 120.007 119.914 -0.781 0.000 2.407 108 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 108 V C 3.003 178.951 176.094 -0.244 0.000 1.055 108 V CA 2.176 64.141 62.300 -0.560 0.000 1.049 108 V CB -0.347 31.172 31.823 -0.506 0.000 0.662 108 V HN 0.381 nan 8.190 nan 0.000 0.455 109 R N -0.571 119.817 120.500 -0.187 0.000 2.096 109 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 109 R C 2.443 178.694 176.300 -0.083 0.000 1.127 109 R CA 1.542 57.575 56.100 -0.110 0.000 0.968 109 R CB -0.339 29.908 30.300 -0.089 0.000 0.861 109 R HN 0.465 nan 8.270 nan 0.000 0.440 110 R N -0.084 120.365 120.500 -0.086 0.000 2.120 110 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 110 R C 2.042 178.322 176.300 -0.032 0.000 1.123 110 R CA 1.754 57.825 56.100 -0.049 0.000 0.975 110 R CB -0.315 29.965 30.300 -0.034 0.000 0.866 110 R HN 0.336 nan 8.270 nan 0.000 0.446 111 T N -2.721 111.811 114.554 -0.036 0.000 3.148 111 T HA 0.060 4.410 4.350 -0.000 0.000 0.253 111 T C 1.796 176.485 174.700 -0.018 0.000 1.134 111 T CA 0.551 62.647 62.100 -0.007 0.000 1.051 111 T CB 0.357 69.249 68.868 0.040 0.000 0.959 111 T HN 0.271 nan 8.240 nan 0.000 0.525 112 G N 1.471 110.251 108.800 -0.032 0.000 2.448 112 G HA2 0.115 4.075 3.960 -0.000 0.000 0.219 112 G HA3 0.115 4.075 3.960 -0.000 0.000 0.219 112 G C 1.183 176.070 174.900 -0.022 0.000 1.127 112 G CA 0.208 45.289 45.100 -0.031 0.000 0.766 112 G HN 0.657 nan 8.290 nan 0.000 0.552 113 G N 0.111 108.900 108.800 -0.018 0.000 3.709 113 G HA2 0.222 4.182 3.960 -0.000 0.000 0.272 113 G HA3 0.222 4.182 3.960 -0.000 0.000 0.272 113 G C 0.232 175.123 174.900 -0.014 0.000 1.259 113 G CA -0.527 44.564 45.100 -0.015 0.000 1.512 113 G HN 0.409 nan 8.290 nan 0.000 0.625 114 N N -0.211 118.480 118.700 -0.015 0.000 2.665 114 N HA -0.225 4.515 4.740 -0.000 0.000 0.306 114 N C 1.330 176.829 175.510 -0.018 0.000 1.244 114 N CA 0.731 53.771 53.050 -0.017 0.000 0.715 114 N CB 0.144 38.620 38.487 -0.018 0.000 1.011 114 N HN 0.482 nan 8.380 nan 0.000 0.547 115 T N 1.045 115.587 114.554 -0.019 0.000 3.081 115 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 115 T C 1.497 176.177 174.700 -0.033 0.000 1.113 115 T CA 1.937 64.025 62.100 -0.021 0.000 1.082 115 T CB 0.028 nan 68.868 nan 0.000 0.939 115 T HN 1.205 nan 8.240 nan 0.000 0.506 116 V N -3.403 116.487 119.914 -0.040 0.000 0.647 116 V HA -0.113 4.007 4.120 -0.000 0.000 0.092 116 V C -0.309 175.738 176.094 -0.079 0.000 1.349 116 V CA 0.393 62.658 62.300 -0.059 0.000 3.236 116 V CB -1.544 30.238 31.823 -0.069 0.000 0.479 116 V HN 0.715 nan 8.190 nan 0.000 0.478 117 R N 0.190 120.618 120.500 -0.120 0.000 2.690 117 R HA -0.100 4.240 4.340 -0.000 0.000 0.306 117 R C -1.639 174.531 176.300 -0.216 0.000 0.979 117 R CA 0.414 56.412 56.100 -0.170 0.000 0.761 117 R CB -1.749 28.487 30.300 -0.107 0.000 2.077 117 R HN 0.712 nan 8.270 nan 0.000 0.486 118 P HA -0.226 nan 4.420 nan 0.000 0.219 118 P C 1.106 178.250 177.300 -0.260 0.000 1.151 118 P CA 1.222 64.108 63.100 -0.357 0.000 0.850 118 P CB 0.186 31.451 31.700 -0.726 0.000 0.784 119 L N -2.540 118.523 121.223 -0.266 0.000 2.567 119 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 119 L C 1.994 178.819 176.870 -0.076 0.000 1.119 119 L CA 1.070 55.823 54.840 -0.145 0.000 0.871 119 L CB -0.743 41.236 42.059 -0.133 0.000 1.036 119 L HN -0.023 nan 8.230 nan 0.000 0.459 120 L N -1.249 119.931 121.223 -0.070 0.000 2.766 120 L HA 0.367 4.707 4.340 -0.000 0.000 0.242 120 L C 0.906 177.765 176.870 -0.017 0.000 1.136 120 L CA -0.275 54.556 54.840 -0.016 0.000 0.933 120 L CB 0.227 42.294 42.059 0.013 0.000 1.241 120 L HN 0.083 nan 8.230 nan 0.000 0.522 121 A N 0.239 123.033 122.820 -0.042 0.000 2.425 121 A HA 0.538 4.857 4.320 -0.000 0.000 0.249 121 A C 0.862 178.435 177.584 -0.019 0.000 1.084 121 A CA 0.844 52.859 52.037 -0.036 0.000 0.781 121 A CB 0.011 18.980 19.000 -0.052 0.000 1.019 121 A HN 0.419 nan 8.150 nan 0.000 0.490 122 G N 1.832 110.624 108.800 -0.014 0.000 2.451 122 G HA2 0.085 4.045 3.960 -0.000 0.000 0.208 122 G HA3 0.085 4.045 3.960 -0.000 0.000 0.208 122 G C -2.839 172.059 174.900 -0.004 0.000 1.248 122 G CA -0.191 44.904 45.100 -0.008 0.000 0.989 122 G HN 1.075 nan 8.290 nan 0.000 0.559 123 P HA 0.548 nan 4.420 nan 0.000 0.284 123 P C -0.889 176.414 177.300 0.005 0.000 1.287 123 P CA 0.251 63.351 63.100 0.001 0.000 0.824 123 P CB 0.618 32.318 31.700 -0.000 0.000 1.180 124 D N -0.755 119.648 120.400 0.006 0.000 2.716 124 D HA -0.153 4.487 4.640 -0.000 0.000 0.239 124 D C 1.105 177.418 176.300 0.021 0.000 1.125 124 D CA 0.429 54.436 54.000 0.012 0.000 0.681 124 D CB -1.059 39.749 40.800 0.013 0.000 1.070 124 D HN 0.468 nan 8.370 nan 0.000 0.432 125 R N 0.432 120.944 120.500 0.019 0.000 2.066 125 R HA -0.030 4.309 4.340 -0.000 0.000 0.232 125 R C 2.456 178.791 176.300 0.057 0.000 1.131 125 R CA 1.552 57.673 56.100 0.035 0.000 0.955 125 R CB -0.161 30.151 30.300 0.019 0.000 0.851 125 R HN 0.347 nan 8.270 nan 0.000 0.432 126 A N 1.116 123.953 122.820 0.029 0.000 1.883 126 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 126 A C 2.014 179.640 177.584 0.071 0.000 1.186 126 A CA 1.653 53.709 52.037 0.032 0.000 0.624 126 A CB -0.523 18.474 19.000 -0.004 0.000 0.822 126 A HN 0.404 nan 8.150 nan 0.000 0.444 127 E N -0.193 120.038 120.200 0.052 0.000 2.058 127 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 127 E C 2.007 178.646 176.600 0.065 0.000 0.997 127 E CA 1.759 58.191 56.400 0.053 0.000 0.801 127 E CB -0.091 29.628 29.700 0.033 0.000 0.746 127 E HN 0.660 nan 8.360 nan 0.000 0.450 128 K N -0.491 119.948 120.400 0.065 0.000 2.057 128 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 128 K C 2.059 178.708 176.600 0.081 0.000 1.049 128 K CA 1.454 57.777 56.287 0.059 0.000 0.931 128 K CB -0.391 32.136 32.500 0.045 0.000 0.714 128 K HN 0.202 nan 8.250 nan 0.000 0.440 129 Y N 1.894 122.198 120.300 0.006 0.000 2.128 129 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 129 Y C 2.096 178.010 175.900 0.023 0.000 1.154 129 Y CA 1.580 59.688 58.100 0.013 0.000 1.149 129 Y CB 0.060 38.525 38.460 0.009 0.000 0.976 129 Y HN -0.077 nan 8.280 nan 0.000 0.505 130 R N -0.479 120.150 120.500 0.215 0.000 2.096 130 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 130 R C 2.472 178.808 176.300 0.061 0.000 1.127 130 R CA 1.032 57.216 56.100 0.141 0.000 0.968 130 R CB -0.544 29.824 30.300 0.113 0.000 0.861 130 R HN 0.412 nan 8.270 nan 0.000 0.440 131 A N 0.971 123.814 122.820 0.040 0.000 1.898 131 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 131 A C 1.997 179.574 177.584 -0.013 0.000 1.181 131 A CA 0.988 53.033 52.037 0.013 0.000 0.620 131 A CB -0.367 18.641 19.000 0.014 0.000 0.819 131 A HN 0.111 nan 8.150 nan 0.000 0.442 132 L N -0.777 120.421 121.223 -0.042 0.000 2.043 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 132 L C 2.677 179.508 176.870 -0.065 0.000 1.075 132 L CA 2.422 57.214 54.840 -0.079 0.000 0.752 132 L CB -0.588 41.377 42.059 -0.157 0.000 0.891 132 L HN 0.603 nan 8.230 nan 0.000 0.432 133 M N -1.476 118.087 119.600 -0.061 0.000 2.086 133 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 133 M C 2.229 178.554 176.300 0.041 0.000 1.067 133 M CA 2.109 57.418 55.300 0.015 0.000 1.116 133 M CB -0.140 32.489 32.600 0.048 0.000 1.348 133 M HN 0.227 nan 8.290 nan 0.000 0.407 134 A N 1.547 124.383 122.820 0.027 0.000 1.908 134 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 134 A C 2.083 179.668 177.584 0.002 0.000 1.181 134 A CA 2.286 54.337 52.037 0.023 0.000 0.627 134 A CB -0.849 18.164 19.000 0.021 0.000 0.818 134 A HN 0.762 nan 8.150 nan 0.000 0.445 135 K N -0.981 119.410 120.400 -0.016 0.000 2.228 135 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 135 K C 1.675 178.224 176.600 -0.084 0.000 1.051 135 K CA 0.875 57.137 56.287 -0.040 0.000 0.960 135 K CB -0.132 32.344 32.500 -0.039 0.000 0.743 135 K HN 0.408 nan 8.250 nan 0.000 0.458 136 R N 0.710 121.148 120.500 -0.104 0.000 2.210 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 136 R C 2.370 178.505 176.300 -0.274 0.000 1.010 136 R CA 0.813 56.759 56.100 -0.257 0.000 1.008 136 R CB -0.312 29.774 30.300 -0.356 0.000 0.923 136 R HN 0.221 nan 8.270 nan 0.000 0.469 137 A N 2.966 125.772 122.820 -0.024 0.000 1.908 137 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 137 A C -0.391 177.198 177.584 0.009 0.000 1.181 137 A CA 1.034 53.136 52.037 0.107 0.000 0.627 137 A CB -1.282 17.831 19.000 0.189 0.000 0.818 137 A HN 0.165 nan 8.150 nan 0.000 0.445 138 P HA -0.160 nan 4.420 nan 0.000 0.216 138 P C 1.447 178.686 177.300 -0.103 0.000 1.150 138 P CA 0.956 64.029 63.100 -0.045 0.000 0.837 138 P CB -0.242 31.435 31.700 -0.038 0.000 0.786 139 L N -2.542 118.566 121.223 -0.193 0.000 1.994 139 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 139 L C 2.658 179.350 176.870 -0.295 0.000 1.071 139 L CA 1.721 56.406 54.840 -0.258 0.000 0.745 139 L CB -1.581 40.280 42.059 -0.330 0.000 0.892 139 L HN -0.055 nan 8.230 nan 0.000 0.431 140 Y N 0.565 120.683 120.300 -0.304 0.000 2.114 140 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 140 Y C 2.847 178.446 175.900 -0.502 0.000 1.165 140 Y CA 1.122 58.865 58.100 -0.595 0.000 1.148 140 Y CB -0.779 36.918 38.460 -1.272 0.000 0.972 140 Y HN 0.057 nan 8.280 nan 0.000 0.504 141 R N -0.135 120.259 120.500 -0.178 0.000 2.096 141 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 141 R C 2.383 178.686 176.300 0.006 0.000 1.127 141 R CA 1.456 57.555 56.100 -0.001 0.000 0.968 141 R CB -0.376 29.973 30.300 0.081 0.000 0.861 141 R HN 0.332 nan 8.270 nan 0.000 0.440 142 R N 1.209 121.692 120.500 -0.028 0.000 2.066 142 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 142 R C 2.285 178.581 176.300 -0.006 0.000 1.131 142 R CA 1.638 57.728 56.100 -0.016 0.000 0.955 142 R CB -0.178 30.102 30.300 -0.033 0.000 0.851 142 R HN 0.235 nan 8.270 nan 0.000 0.432 143 V N -1.129 118.775 119.914 -0.018 0.000 2.970 143 V HA 0.227 4.347 4.120 -0.000 0.000 0.260 143 V C 0.912 177.028 176.094 0.038 0.000 1.100 143 V CA 0.707 63.012 62.300 0.008 0.000 1.122 143 V CB -0.786 31.038 31.823 0.002 0.000 0.721 143 V HN 0.294 nan 8.190 nan 0.000 0.483 144 A N 1.292 124.141 122.820 0.049 0.000 2.388 144 A HA 0.508 4.828 4.320 -0.000 0.000 0.257 144 A C 1.313 178.950 177.584 0.088 0.000 1.095 144 A CA 0.447 52.540 52.037 0.094 0.000 0.791 144 A CB 0.501 19.599 19.000 0.163 0.000 1.029 144 A HN 0.761 nan 8.150 nan 0.000 0.489 145 T N -0.201 114.407 114.554 0.090 0.000 3.014 145 T HA 0.348 4.697 4.350 -0.000 0.000 0.250 145 T C 0.420 175.169 174.700 0.081 0.000 1.060 145 T CA 0.413 62.559 62.100 0.076 0.000 1.040 145 T CB -0.082 68.824 68.868 0.063 0.000 0.971 145 T HN 0.587 nan 8.240 nan 0.000 0.497 146 M N 1.461 121.121 119.600 0.099 0.000 2.324 146 M HA 0.495 4.975 4.480 -0.000 0.000 0.288 146 M C -1.816 174.555 176.300 0.118 0.000 1.097 146 M CA -0.644 54.714 55.300 0.098 0.000 0.928 146 M CB 2.440 35.092 32.600 0.088 0.000 1.648 146 M HN -0.019 nan 8.290 nan 0.000 0.460 147 R N 3.186 123.743 120.500 0.095 0.000 2.387 147 R HA 0.733 5.073 4.340 -0.000 0.000 0.314 147 R C -1.425 174.857 176.300 -0.031 0.000 0.958 147 R CA -0.807 55.313 56.100 0.035 0.000 0.846 147 R CB 2.199 32.516 30.300 0.027 0.000 1.147 147 R HN 0.468 nan 8.270 nan 0.000 0.447 148 V N 2.050 121.897 119.914 -0.112 0.000 2.483 148 V HA 0.111 4.231 4.120 -0.000 0.000 0.297 148 V C -0.422 175.538 176.094 -0.223 0.000 1.027 148 V CA -0.946 61.255 62.300 -0.165 0.000 0.855 148 V CB 1.848 33.602 31.823 -0.117 0.000 0.995 148 V HN 0.639 nan 8.190 nan 0.000 0.424 149 D N 3.510 123.776 120.400 -0.223 0.000 2.338 149 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 149 D C 1.279 177.481 176.300 -0.163 0.000 1.237 149 D CA 0.259 54.146 54.000 -0.188 0.000 0.883 149 D CB 1.704 42.415 40.800 -0.149 0.000 1.087 149 D HN 0.777 nan 8.370 nan 0.000 0.485 150 T N 0.816 115.287 114.554 -0.137 0.000 3.144 150 T HA 0.035 4.385 4.350 -0.000 0.000 0.249 150 T C 1.297 175.952 174.700 -0.075 0.000 1.089 150 T CA -0.180 61.860 62.100 -0.100 0.000 0.989 150 T CB -0.016 68.801 68.868 -0.084 0.000 0.992 150 T HN 0.169 nan 8.240 nan 0.000 0.540 151 N N 2.720 121.375 118.700 -0.074 0.000 2.039 151 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 151 N C 0.914 176.396 175.510 -0.047 0.000 1.044 151 N CA 1.108 54.124 53.050 -0.056 0.000 0.847 151 N CB -0.028 38.428 38.487 -0.052 0.000 1.030 151 N HN 0.568 nan 8.380 nan 0.000 0.422 152 R N 0.500 120.971 120.500 -0.049 0.000 3.220 152 R HA 0.359 4.698 4.340 -0.000 0.000 0.324 152 R C -0.350 175.924 176.300 -0.042 0.000 1.283 152 R CA -0.160 55.916 56.100 -0.040 0.000 1.387 152 R CB 0.931 31.210 30.300 -0.034 0.000 1.413 152 R HN -0.033 nan 8.270 nan 0.000 0.610 153 R N 1.404 121.876 120.500 -0.047 0.000 2.575 153 R HA 0.176 4.516 4.340 -0.000 0.000 0.293 153 R C -0.644 175.637 176.300 -0.033 0.000 0.983 153 R CA -0.925 55.149 56.100 -0.043 0.000 0.887 153 R CB 1.621 31.882 30.300 -0.064 0.000 1.184 153 R HN 0.341 nan 8.270 nan 0.000 0.445 154 N N 2.875 121.562 118.700 -0.022 0.000 2.424 154 N HA 0.167 4.906 4.740 -0.000 0.000 0.257 154 N C -1.943 173.559 175.510 -0.013 0.000 1.250 154 N CA -1.141 51.900 53.050 -0.016 0.000 0.946 154 N CB 0.360 38.841 38.487 -0.011 0.000 1.175 154 N HN 0.151 nan 8.380 nan 0.000 0.477 155 P HA -0.074 nan 4.420 nan 0.000 0.215 155 P C 1.396 178.697 177.300 0.002 0.000 1.153 155 P CA 1.749 64.846 63.100 -0.005 0.000 0.853 155 P CB -0.313 31.385 31.700 -0.003 0.000 0.788 156 G N 0.158 108.960 108.800 0.004 0.000 2.442 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 156 G C 1.688 176.597 174.900 0.015 0.000 1.141 156 G CA 1.034 46.139 45.100 0.009 0.000 0.763 156 G HN 0.396 nan 8.290 nan 0.000 0.554 157 A N 0.044 122.871 122.820 0.012 0.000 1.929 157 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 157 A C 2.590 180.194 177.584 0.033 0.000 1.176 157 A CA 1.562 53.611 52.037 0.020 0.000 0.628 157 A CB -0.464 18.542 19.000 0.009 0.000 0.816 157 A HN 0.242 nan 8.150 nan 0.000 0.444 158 V N 0.044 119.965 119.914 0.011 0.000 2.219 158 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 158 V C 2.537 178.665 176.094 0.055 0.000 1.053 158 V CA 2.259 64.567 62.300 0.013 0.000 1.009 158 V CB -1.319 30.494 31.823 -0.016 0.000 0.636 158 V HN 0.362 nan 8.190 nan 0.000 0.445 159 V N 0.172 120.109 119.914 0.039 0.000 2.252 159 V HA -0.395 3.725 4.120 -0.000 0.000 0.255 159 V C 2.598 178.721 176.094 0.049 0.000 1.071 159 V CA 2.723 65.048 62.300 0.040 0.000 1.050 159 V CB -0.956 30.883 31.823 0.026 0.000 0.654 159 V HN 0.505 nan 8.190 nan 0.000 0.448 160 R N -1.179 119.351 120.500 0.051 0.000 2.075 160 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 160 R C 2.331 178.664 176.300 0.055 0.000 1.126 160 R CA 1.614 57.740 56.100 0.044 0.000 0.963 160 R CB -0.563 29.757 30.300 0.034 0.000 0.858 160 R HN 0.684 nan 8.270 nan 0.000 0.435 161 H N 0.953 120.022 119.070 -0.002 0.000 2.319 161 H HA -0.124 4.431 4.556 -0.000 0.000 0.297 161 H C 1.886 177.215 175.328 0.001 0.000 1.097 161 H CA 2.152 58.198 56.048 -0.003 0.000 1.285 161 H CB -0.056 29.701 29.762 -0.007 0.000 1.368 161 H HN 0.086 nan 8.280 nan 0.000 0.495 162 I N -0.246 120.393 120.570 0.114 0.000 2.163 162 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 162 I C 2.314 178.432 176.117 0.002 0.000 1.081 162 I CA 1.103 62.440 61.300 0.062 0.000 1.353 162 I CB -0.322 37.725 38.000 0.078 0.000 1.054 162 I HN 0.262 nan 8.210 nan 0.000 0.407 163 L N 0.582 121.809 121.223 0.007 0.000 2.089 163 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 163 L C 2.699 179.555 176.870 -0.024 0.000 1.079 163 L CA 1.983 56.821 54.840 -0.004 0.000 0.758 163 L CB -0.731 41.330 42.059 0.004 0.000 0.891 163 L HN 0.425 nan 8.230 nan 0.000 0.433 164 S N -0.769 114.901 115.700 -0.049 0.000 2.489 164 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 164 S C 1.935 176.489 174.600 -0.077 0.000 0.995 164 S CA 0.322 58.483 58.200 -0.065 0.000 0.934 164 S CB -0.080 63.073 63.200 -0.079 0.000 0.771 164 S HN 0.389 nan 8.310 nan 0.000 0.522 165 R N -0.118 120.328 120.500 -0.089 0.000 2.312 165 R HA 0.436 4.776 4.340 -0.000 0.000 0.205 165 R C 0.401 176.683 176.300 -0.029 0.000 0.904 165 R CA -0.143 55.915 56.100 -0.070 0.000 1.052 165 R CB 0.007 30.250 30.300 -0.094 0.000 1.014 165 R HN 0.383 nan 8.270 nan 0.000 0.503 166 L N 0.000 121.212 121.223 -0.018 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 166 L CB 0.000 42.061 42.059 0.003 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502