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 2f0d_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYVYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.666 176.600 0.110 0.000 0.988 6 K CA 0.000 56.322 56.287 0.058 0.000 0.838 6 K CB 0.000 32.523 32.500 0.038 0.000 1.064 7 L N 3.849 125.151 121.223 0.131 0.000 2.334 7 L HA 0.525 4.866 4.340 0.001 0.000 0.277 7 L C 0.162 177.182 176.870 0.250 0.000 1.075 7 L CA -0.820 54.148 54.840 0.213 0.000 0.804 7 L CB 0.624 42.788 42.059 0.175 0.000 1.174 7 L HN 0.669 nan 8.230 nan 0.000 0.438 8 H N 0.827 119.960 119.070 0.105 0.000 2.768 8 H HA 0.501 5.057 4.556 0.001 0.000 0.371 8 H C -1.441 173.935 175.328 0.079 0.000 1.151 8 H CA -1.269 54.821 56.048 0.069 0.000 1.165 8 H CB 1.246 31.049 29.762 0.070 0.000 1.722 8 H HN 0.444 nan 8.280 nan 0.000 0.543 9 K N 1.787 122.125 120.400 -0.102 0.000 2.174 9 K HA 0.320 4.640 4.320 0.001 0.000 0.275 9 K C -0.305 176.217 176.600 -0.130 0.000 1.015 9 K CA -0.436 55.750 56.287 -0.168 0.000 0.933 9 K CB 1.320 33.697 32.500 -0.204 0.000 1.025 9 K HN 0.608 nan 8.250 nan 0.000 0.463 10 E N 2.211 122.360 120.200 -0.085 0.000 2.288 10 E HA 0.299 4.650 4.350 0.001 0.000 0.268 10 E C -2.618 174.028 176.600 0.076 0.000 0.885 10 E CA -2.406 54.025 56.400 0.052 0.000 0.767 10 E CB 1.886 31.716 29.700 0.218 0.000 1.220 10 E HN 0.270 nan 8.360 nan 0.000 0.427 11 P HA 0.170 nan 4.420 nan 0.000 0.271 11 P C -1.404 175.962 177.300 0.110 0.000 1.216 11 P CA 0.054 63.193 63.100 0.064 0.000 0.776 11 P CB 0.817 32.543 31.700 0.043 0.000 0.881 12 A N 1.924 124.781 122.820 0.062 0.000 2.587 12 A HA 0.757 5.077 4.320 0.001 0.000 0.293 12 A C -1.059 176.542 177.584 0.028 0.000 1.087 12 A CA -0.397 51.683 52.037 0.071 0.000 0.692 12 A CB 1.206 20.194 19.000 -0.019 0.000 1.291 12 A HN 0.375 nan 8.150 nan 0.000 0.407 13 T N 1.620 116.199 114.554 0.041 0.000 2.841 13 T HA 0.477 4.827 4.350 0.001 0.000 0.285 13 T C -0.430 174.286 174.700 0.026 0.000 0.991 13 T CA -0.357 61.759 62.100 0.027 0.000 0.966 13 T CB 1.099 69.987 68.868 0.033 0.000 0.962 13 T HN 0.834 nan 8.240 nan 0.000 0.438 14 L N 4.255 125.484 121.223 0.011 0.000 2.490 14 L HA 0.321 4.661 4.340 0.001 0.000 0.274 14 L C 0.347 177.232 176.870 0.026 0.000 1.201 14 L CA 0.686 55.534 54.840 0.012 0.000 0.869 14 L CB -0.137 41.922 42.059 0.001 0.000 1.123 14 L HN 0.779 nan 8.230 nan 0.000 0.484 15 I N 2.452 123.044 120.570 0.037 0.000 3.366 15 I HA 0.225 4.396 4.170 0.001 0.000 0.267 15 I C 0.268 176.404 176.117 0.032 0.000 1.149 15 I CA -0.100 61.223 61.300 0.040 0.000 1.436 15 I CB 0.214 38.248 38.000 0.056 0.000 1.379 15 I HN 0.600 nan 8.210 nan 0.000 0.460 16 K N 1.136 121.557 120.400 0.035 0.000 2.580 16 K HA 0.525 4.845 4.320 0.001 0.000 0.258 16 K C -1.666 174.952 176.600 0.029 0.000 0.936 16 K CA -0.519 55.784 56.287 0.028 0.000 0.852 16 K CB 1.877 34.394 32.500 0.028 0.000 1.329 16 K HN 0.035 nan 8.250 nan 0.000 0.430 17 A N 4.734 127.567 122.820 0.022 0.000 2.366 17 A HA 0.419 4.740 4.320 0.001 0.000 0.272 17 A C 0.582 178.180 177.584 0.024 0.000 1.135 17 A CA -0.397 51.654 52.037 0.023 0.000 0.804 17 A CB -0.048 18.963 19.000 0.017 0.000 1.064 17 A HN 0.773 nan 8.150 nan 0.000 0.499 18 I N 0.289 120.875 120.570 0.027 0.000 3.172 18 I HA 0.170 4.340 4.170 0.001 0.000 0.278 18 I C 0.397 176.525 176.117 0.017 0.000 1.174 18 I CA 0.521 61.833 61.300 0.020 0.000 1.445 18 I CB 0.349 38.360 38.000 0.017 0.000 1.175 18 I HN 0.628 nan 8.210 nan 0.000 0.447 19 D N -1.305 119.108 120.400 0.023 0.000 2.692 19 D HA 0.260 4.901 4.640 0.001 0.000 0.303 19 D C 0.627 176.947 176.300 0.034 0.000 1.278 19 D CA 0.096 54.110 54.000 0.023 0.000 0.852 19 D CB 1.099 41.906 40.800 0.011 0.000 1.375 19 D HN -0.050 nan 8.370 nan 0.000 0.453 20 G N -0.240 108.583 108.800 0.038 0.000 2.442 20 G HA2 -0.191 3.769 3.960 0.001 0.000 0.219 20 G HA3 -0.191 3.769 3.960 0.001 0.000 0.219 20 G C 0.755 175.680 174.900 0.041 0.000 1.141 20 G CA 1.608 46.736 45.100 0.048 0.000 0.763 20 G HN 0.586 nan 8.290 nan 0.000 0.554 21 D N -1.275 119.143 120.400 0.029 0.000 2.398 21 D HA 0.136 4.777 4.640 0.001 0.000 0.210 21 D C 0.411 176.730 176.300 0.031 0.000 1.094 21 D CA 0.043 54.060 54.000 0.027 0.000 0.839 21 D CB 0.045 40.858 40.800 0.021 0.000 0.963 21 D HN 0.071 nan 8.370 nan 0.000 0.506 22 T N 0.311 114.884 114.554 0.032 0.000 2.861 22 T HA 0.598 4.948 4.350 0.001 0.000 0.287 22 T C -0.574 174.157 174.700 0.052 0.000 1.003 22 T CA -0.756 61.369 62.100 0.042 0.000 0.977 22 T CB 2.283 71.162 68.868 0.018 0.000 0.996 22 T HN 0.126 nan 8.240 nan 0.000 0.448 23 V N 0.281 120.244 119.914 0.082 0.000 2.888 23 V HA 0.734 4.854 4.120 0.001 0.000 0.309 23 V C -0.879 175.293 176.094 0.131 0.000 1.114 23 V CA -1.234 61.111 62.300 0.076 0.000 0.940 23 V CB 2.076 33.923 31.823 0.040 0.000 1.021 23 V HN 0.787 nan 8.190 nan 0.000 0.426 24 K N 3.308 123.771 120.400 0.104 0.000 2.234 24 K HA 0.800 5.121 4.320 0.001 0.000 0.277 24 K C -1.265 175.417 176.600 0.137 0.000 1.038 24 K CA -0.527 55.841 56.287 0.136 0.000 0.888 24 K CB 1.094 33.646 32.500 0.087 0.000 1.091 24 K HN 0.818 nan 8.250 nan 0.000 0.467 25 L N 3.250 124.606 121.223 0.221 0.000 2.309 25 L HA 0.533 4.873 4.340 0.001 0.000 0.261 25 L C -0.608 176.398 176.870 0.225 0.000 1.021 25 L CA -1.346 53.592 54.840 0.164 0.000 0.823 25 L CB 1.836 43.919 42.059 0.039 0.000 1.366 25 L HN 0.575 nan 8.230 nan 0.000 0.423 26 M N 2.194 121.895 119.600 0.168 0.000 2.206 26 M HA 0.296 4.777 4.480 0.001 0.000 0.353 26 M C -1.512 174.926 176.300 0.230 0.000 1.242 26 M CA -0.174 55.228 55.300 0.169 0.000 1.179 26 M CB 0.095 32.753 32.600 0.098 0.000 1.374 26 M HN 0.351 nan 8.290 nan 0.000 0.427 27 Y N 4.519 124.921 120.300 0.171 0.000 2.331 27 Y HA 0.397 4.948 4.550 0.001 0.000 0.338 27 Y C 0.040 176.031 175.900 0.153 0.000 0.976 27 Y CA -0.703 57.510 58.100 0.189 0.000 1.137 27 Y CB 0.748 39.431 38.460 0.371 0.000 1.172 27 Y HN 0.761 nan 8.280 nan 0.000 0.478 28 K N 5.041 125.213 120.400 -0.381 0.000 3.278 28 K HA -0.236 4.085 4.320 0.001 0.000 0.270 28 K C 0.973 177.504 176.600 -0.116 0.000 0.955 28 K CA 0.984 57.077 56.287 -0.324 0.000 0.723 28 K CB -1.449 30.738 32.500 -0.522 0.000 1.382 28 K HN 1.286 nan 8.250 nan 0.000 0.461 29 G N -0.434 108.341 108.800 -0.042 0.000 2.257 29 G HA2 -0.398 3.563 3.960 0.001 0.000 0.267 29 G HA3 -0.398 3.563 3.960 0.001 0.000 0.267 29 G C -0.025 174.892 174.900 0.029 0.000 0.984 29 G CA 0.837 45.935 45.100 -0.002 0.000 0.626 29 G HN 0.462 nan 8.290 nan 0.000 0.540 30 Q N 1.157 120.989 119.800 0.053 0.000 2.307 30 Q HA 0.629 4.969 4.340 0.001 0.000 0.262 30 Q C -2.571 173.509 176.000 0.133 0.000 0.961 30 Q CA -2.228 53.626 55.803 0.085 0.000 0.882 30 Q CB 1.912 30.706 28.738 0.093 0.000 1.264 30 Q HN 0.201 nan 8.270 nan 0.000 0.446 31 P HA 0.201 nan 4.420 nan 0.000 0.271 31 P C -1.185 176.197 177.300 0.137 0.000 1.216 31 P CA 0.011 63.182 63.100 0.118 0.000 0.776 31 P CB 0.627 32.374 31.700 0.078 0.000 0.881 32 M N 1.173 120.880 119.600 0.178 0.000 2.414 32 M HA 0.257 4.738 4.480 0.001 0.000 0.287 32 M C -1.253 175.130 176.300 0.139 0.000 1.181 32 M CA -0.267 55.108 55.300 0.126 0.000 0.933 32 M CB 1.945 34.627 32.600 0.137 0.000 1.732 32 M HN 0.101 nan 8.290 nan 0.000 0.486 33 T N 3.461 118.017 114.554 0.002 0.000 2.856 33 T HA 0.588 4.938 4.350 0.001 0.000 0.292 33 T C -1.280 173.361 174.700 -0.099 0.000 0.980 33 T CA 0.229 62.347 62.100 0.029 0.000 1.091 33 T CB 0.237 69.103 68.868 -0.003 0.000 0.936 33 T HN 0.341 nan 8.240 nan 0.000 0.503 34 F N 1.787 121.733 119.950 -0.006 0.000 2.529 34 F HA 0.572 5.099 4.527 0.001 0.000 0.320 34 F C 0.228 176.009 175.800 -0.032 0.000 1.118 34 F CA -1.178 56.803 58.000 -0.031 0.000 0.915 34 F CB 1.818 40.774 39.000 -0.073 0.000 1.161 34 F HN 0.266 nan 8.300 nan 0.000 0.445 35 R N 3.687 124.259 120.500 0.120 0.000 2.255 35 R HA 0.538 4.879 4.340 0.001 0.000 0.326 35 R C -1.445 174.891 176.300 0.060 0.000 0.986 35 R CA -0.398 55.741 56.100 0.066 0.000 0.847 35 R CB 0.515 30.834 30.300 0.033 0.000 1.111 35 R HN 0.729 nan 8.270 nan 0.000 0.452 36 L N 5.830 127.077 121.223 0.039 0.000 2.477 36 L HA 0.136 4.477 4.340 0.001 0.000 0.272 36 L C 0.456 177.319 176.870 -0.011 0.000 1.157 36 L CA -0.065 54.779 54.840 0.006 0.000 0.889 36 L CB 0.236 42.305 42.059 0.017 0.000 1.158 36 L HN 0.532 nan 8.230 nan 0.000 0.473 37 L N 4.911 126.076 121.223 -0.096 0.000 2.483 37 L HA -0.012 4.329 4.340 0.001 0.000 0.275 37 L C 1.114 178.007 176.870 0.038 0.000 1.220 37 L CA -0.060 54.712 54.840 -0.113 0.000 0.833 37 L CB 0.381 42.156 42.059 -0.475 0.000 1.102 37 L HN 0.631 nan 8.230 nan 0.000 0.490 38 L N 1.463 122.738 121.223 0.087 0.000 4.111 38 L HA -0.221 4.119 4.340 0.001 0.000 0.428 38 L C -0.397 176.538 176.870 0.108 0.000 1.149 38 L CA 0.214 55.132 54.840 0.130 0.000 0.981 38 L CB -1.927 40.251 42.059 0.199 0.000 1.914 38 L HN 0.496 nan 8.230 nan 0.000 1.016 39 V N -4.888 115.077 119.914 0.085 0.000 2.841 39 V HA 0.753 4.874 4.120 0.001 0.000 0.310 39 V C -0.623 175.505 176.094 0.057 0.000 1.090 39 V CA -0.840 61.500 62.300 0.066 0.000 0.930 39 V CB 2.666 34.517 31.823 0.048 0.000 1.014 39 V HN 0.057 nan 8.190 nan 0.000 0.425 40 D N 3.209 123.638 120.400 0.048 0.000 2.471 40 D HA 0.539 5.180 4.640 0.001 0.000 0.245 40 D C 0.065 176.371 176.300 0.011 0.000 1.116 40 D CA 0.085 54.109 54.000 0.041 0.000 0.853 40 D CB 2.114 42.948 40.800 0.057 0.000 1.123 40 D HN 1.020 nan 8.370 nan 0.000 0.540 41 T N -0.734 113.824 114.554 0.007 0.000 2.945 41 T HA 0.657 5.007 4.350 0.001 0.000 0.286 41 T C -2.647 172.057 174.700 0.007 0.000 1.025 41 T CA -2.259 59.834 62.100 -0.012 0.000 1.039 41 T CB 1.881 70.744 68.868 -0.008 0.000 1.068 41 T HN -0.119 nan 8.240 nan 0.000 0.497 42 P HA 0.292 nan 4.420 nan 0.000 0.269 42 P C -0.372 176.955 177.300 0.045 0.000 1.209 42 P CA -0.221 62.898 63.100 0.031 0.000 0.776 42 P CB 0.417 32.141 31.700 0.040 0.000 0.876 43 E N -0.141 120.101 120.200 0.070 0.000 2.222 43 E HA 0.310 4.661 4.350 0.001 0.000 0.267 43 E C 0.563 177.199 176.600 0.059 0.000 0.963 43 E CA -0.434 56.007 56.400 0.068 0.000 0.837 43 E CB 1.078 30.832 29.700 0.090 0.000 1.183 43 E HN 0.442 nan 8.360 nan 0.000 0.403 44 T N -2.091 112.489 114.554 0.042 0.000 2.969 44 T HA 0.158 4.509 4.350 0.001 0.000 0.250 44 T C 0.832 175.552 174.700 0.034 0.000 1.021 44 T CA -0.107 62.011 62.100 0.030 0.000 1.003 44 T CB 0.194 69.074 68.868 0.019 0.000 1.040 44 T HN 0.175 nan 8.240 nan 0.000 0.492 45 K N 1.745 122.164 120.400 0.031 0.000 2.981 45 K HA 0.182 4.502 4.320 0.001 0.000 0.213 45 K C -0.301 176.310 176.600 0.017 0.000 1.154 45 K CA -0.482 55.813 56.287 0.014 0.000 1.111 45 K CB 0.162 32.652 32.500 -0.016 0.000 0.975 45 K HN 0.411 nan 8.250 nan 0.000 0.462 46 H N 1.559 120.613 119.070 -0.026 0.000 2.848 46 H HA 0.048 4.604 4.556 0.001 0.000 0.317 46 H C -1.883 173.429 175.328 -0.028 0.000 1.046 46 H CA -1.434 54.598 56.048 -0.027 0.000 1.470 46 H CB 1.367 31.117 29.762 -0.019 0.000 1.483 46 H HN 0.018 nan 8.280 nan 0.000 0.548 47 P HA -0.143 nan 4.420 nan 0.000 0.216 47 P C 0.655 178.027 177.300 0.120 0.000 1.150 47 P CA 1.946 65.025 63.100 -0.034 0.000 0.843 47 P CB 0.464 32.082 31.700 -0.138 0.000 0.787 48 K N -1.421 119.200 120.400 0.369 0.000 2.273 48 K HA 0.057 4.377 4.320 0.001 0.000 0.206 48 K C 2.050 178.718 176.600 0.113 0.000 1.072 48 K CA 0.465 56.892 56.287 0.233 0.000 0.953 48 K CB -0.201 32.434 32.500 0.223 0.000 1.043 48 K HN -0.167 nan 8.250 nan 0.000 0.477 49 K N 0.515 120.897 120.400 -0.030 0.000 2.167 49 K HA -0.015 4.306 4.320 0.001 0.000 0.203 49 K C 1.005 177.569 176.600 -0.060 0.000 1.052 49 K CA 1.728 57.904 56.287 -0.185 0.000 0.956 49 K CB 0.008 32.225 32.500 -0.471 0.000 0.735 49 K HN 0.343 nan 8.250 nan 0.000 0.451 50 G N -0.783 108.041 108.800 0.040 0.000 3.298 50 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 50 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 50 G C -0.901 174.020 174.900 0.036 0.000 1.681 50 G CA -0.131 44.994 45.100 0.042 0.000 1.094 50 G HN 0.198 nan 8.290 nan 0.000 0.575 51 V N 2.676 122.587 119.914 -0.004 0.000 2.357 51 V HA 0.593 4.713 4.120 0.001 0.000 0.284 51 V C 0.164 176.236 176.094 -0.038 0.000 1.018 51 V CA -0.396 61.898 62.300 -0.009 0.000 0.841 51 V CB 1.193 33.007 31.823 -0.015 0.000 0.991 51 V HN 0.658 nan 8.190 nan 0.000 0.437 52 E N 2.901 123.082 120.200 -0.032 0.000 2.267 52 E HA 0.462 4.813 4.350 0.001 0.000 0.258 52 E C -0.527 176.036 176.600 -0.062 0.000 1.074 52 E CA -1.005 55.362 56.400 -0.054 0.000 0.915 52 E CB 1.478 31.154 29.700 -0.040 0.000 1.186 52 E HN 0.491 nan 8.360 nan 0.000 0.439 53 K N 0.813 121.159 120.400 -0.090 0.000 2.382 53 K HA 0.001 4.321 4.320 0.001 0.000 0.275 53 K C -0.705 175.840 176.600 -0.090 0.000 1.009 53 K CA 0.369 56.542 56.287 -0.191 0.000 0.970 53 K CB 0.143 32.493 32.500 -0.250 0.000 0.934 53 K HN 0.531 nan 8.250 nan 0.000 0.479 54 Y N -0.540 119.724 120.300 -0.060 0.000 4.916 54 Y HA -0.294 4.256 4.550 0.001 0.000 0.247 54 Y C 1.531 177.400 175.900 -0.051 0.000 0.962 54 Y CA 1.110 59.171 58.100 -0.066 0.000 1.933 54 Y CB -2.151 36.245 38.460 -0.107 0.000 1.451 54 Y HN 0.978 nan 8.280 nan 0.000 0.539 55 G N -0.146 108.688 108.800 0.057 0.000 2.459 55 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 55 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 55 G C -0.484 174.442 174.900 0.043 0.000 1.183 55 G CA 1.572 46.697 45.100 0.042 0.000 0.776 55 G HN 0.401 nan 8.290 nan 0.000 0.552 56 P HA 0.016 nan 4.420 nan 0.000 0.218 56 P C 1.440 178.776 177.300 0.059 0.000 1.149 56 P CA 1.183 64.301 63.100 0.031 0.000 0.817 56 P CB 0.113 31.818 31.700 0.008 0.000 0.785 57 E N -0.417 119.832 120.200 0.082 0.000 2.072 57 E HA -0.073 4.278 4.350 0.001 0.000 0.190 57 E C 2.138 178.814 176.600 0.127 0.000 0.982 57 E CA 1.343 57.814 56.400 0.119 0.000 0.803 57 E CB -0.991 28.813 29.700 0.173 0.000 0.755 57 E HN 0.093 nan 8.360 nan 0.000 0.453 58 A N 0.154 123.027 122.820 0.087 0.000 1.969 58 A HA -0.152 4.169 4.320 0.001 0.000 0.218 58 A C 2.263 179.916 177.584 0.114 0.000 1.169 58 A CA 1.647 53.721 52.037 0.062 0.000 0.635 58 A CB -0.580 18.427 19.000 0.010 0.000 0.810 58 A HN 0.218 nan 8.150 nan 0.000 0.445 59 S N -0.592 115.162 115.700 0.090 0.000 2.371 59 S HA 0.035 4.506 4.470 0.001 0.000 0.224 59 S C 2.158 176.811 174.600 0.089 0.000 1.029 59 S CA 1.340 59.587 58.200 0.077 0.000 0.978 59 S CB -0.352 62.878 63.200 0.051 0.000 0.833 59 S HN 0.751 nan 8.310 nan 0.000 0.466 60 A N 0.147 123.027 122.820 0.100 0.000 1.929 60 A HA 0.085 4.405 4.320 0.001 0.000 0.216 60 A C 1.889 179.532 177.584 0.098 0.000 1.176 60 A CA 1.064 53.150 52.037 0.081 0.000 0.628 60 A CB -0.882 18.161 19.000 0.073 0.000 0.816 60 A HN 0.615 nan 8.150 nan 0.000 0.444 61 F N 1.358 121.312 119.950 0.006 0.000 2.069 61 F HA -0.180 4.348 4.527 0.001 0.000 0.298 61 F C 2.565 178.362 175.800 -0.004 0.000 1.113 61 F CA 2.434 60.434 58.000 0.001 0.000 1.214 61 F CB -0.552 38.447 39.000 -0.001 0.000 0.978 61 F HN 0.210 nan 8.300 nan 0.000 0.474 62 T N 0.363 115.064 114.554 0.245 0.000 2.746 62 T HA -0.237 4.114 4.350 0.001 0.000 0.267 62 T C 1.969 176.679 174.700 0.017 0.000 1.039 62 T CA 1.646 63.821 62.100 0.125 0.000 1.142 62 T CB -0.344 68.594 68.868 0.118 0.000 0.866 62 T HN 0.226 nan 8.240 nan 0.000 0.444 63 K N 1.169 121.581 120.400 0.019 0.000 2.001 63 K HA -0.188 4.133 4.320 0.001 0.000 0.214 63 K C 2.267 178.842 176.600 -0.041 0.000 1.050 63 K CA 1.566 57.850 56.287 -0.005 0.000 0.934 63 K CB -0.073 32.431 32.500 0.007 0.000 0.718 63 K HN 0.215 nan 8.250 nan 0.000 0.443 64 K N 0.314 120.669 120.400 -0.075 0.000 2.009 64 K HA -0.177 4.143 4.320 0.001 0.000 0.210 64 K C 2.265 178.785 176.600 -0.134 0.000 1.049 64 K CA 1.981 58.203 56.287 -0.108 0.000 0.929 64 K CB -0.212 32.201 32.500 -0.146 0.000 0.714 64 K HN 0.239 nan 8.250 nan 0.000 0.440 65 M N 1.113 120.593 119.600 -0.200 0.000 2.082 65 M HA -0.197 4.284 4.480 0.001 0.000 0.258 65 M C 1.999 178.243 176.300 -0.094 0.000 1.069 65 M CA 1.817 57.007 55.300 -0.184 0.000 1.102 65 M CB -0.032 32.434 32.600 -0.225 0.000 1.336 65 M HN 0.116 nan 8.290 nan 0.000 0.404 66 V N -3.391 116.484 119.914 -0.065 0.000 2.951 66 V HA -0.051 4.070 4.120 0.001 0.000 0.255 66 V C 1.700 177.773 176.094 -0.035 0.000 1.088 66 V CA 1.635 63.910 62.300 -0.041 0.000 1.109 66 V CB -0.914 30.890 31.823 -0.030 0.000 0.724 66 V HN 0.525 nan 8.190 nan 0.000 0.471 67 E N 0.982 121.159 120.200 -0.039 0.000 2.216 67 E HA -0.030 4.321 4.350 0.001 0.000 0.192 67 E C 1.288 177.870 176.600 -0.032 0.000 0.988 67 E CA 0.797 57.179 56.400 -0.029 0.000 0.834 67 E CB 0.086 29.769 29.700 -0.028 0.000 0.772 67 E HN 0.630 nan 8.360 nan 0.000 0.479 68 N N 0.165 118.838 118.700 -0.044 0.000 2.268 68 N HA 0.117 4.858 4.740 0.001 0.000 0.204 68 N C -0.581 174.908 175.510 -0.035 0.000 1.124 68 N CA 0.062 53.088 53.050 -0.041 0.000 0.838 68 N CB 1.082 39.537 38.487 -0.054 0.000 0.994 68 N HN -0.006 nan 8.380 nan 0.000 0.489 69 A N 0.601 123.402 122.820 -0.030 0.000 2.293 69 A HA 0.348 4.669 4.320 0.001 0.000 0.302 69 A C 1.053 178.629 177.584 -0.013 0.000 1.119 69 A CA -0.416 51.609 52.037 -0.021 0.000 0.823 69 A CB 1.262 20.250 19.000 -0.019 0.000 1.097 69 A HN 0.040 nan 8.150 nan 0.000 0.491 70 K N 0.397 120.791 120.400 -0.009 0.000 2.166 70 K HA 0.071 4.391 4.320 0.001 0.000 0.201 70 K C -0.157 176.441 176.600 -0.003 0.000 1.052 70 K CA 0.928 57.211 56.287 -0.006 0.000 0.969 70 K CB 0.105 32.602 32.500 -0.005 0.000 0.761 70 K HN 0.576 nan 8.250 nan 0.000 0.459 71 K N 1.145 121.544 120.400 -0.001 0.000 2.443 71 K HA 0.451 4.772 4.320 0.001 0.000 0.252 71 K C -0.989 175.614 176.600 0.005 0.000 0.933 71 K CA -0.368 55.920 56.287 0.001 0.000 0.792 71 K CB 2.533 35.034 32.500 0.001 0.000 1.185 71 K HN -0.086 nan 8.250 nan 0.000 0.425 72 I N 2.567 123.137 120.570 0.000 0.000 2.465 72 I HA 0.280 4.451 4.170 0.001 0.000 0.291 72 I C -0.539 175.572 176.117 -0.010 0.000 1.014 72 I CA -0.583 60.714 61.300 -0.005 0.000 1.093 72 I CB 1.975 39.959 38.000 -0.028 0.000 1.267 72 I HN 0.543 nan 8.210 nan 0.000 0.431 73 E N 5.203 125.408 120.200 0.007 0.000 2.317 73 E HA 0.599 4.950 4.350 0.001 0.000 0.270 73 E C -1.300 175.286 176.600 -0.024 0.000 0.885 73 E CA -0.883 55.509 56.400 -0.013 0.000 0.760 73 E CB 3.303 32.984 29.700 -0.031 0.000 1.227 73 E HN 0.376 nan 8.360 nan 0.000 0.434 74 V N -1.211 118.618 119.914 -0.142 0.000 2.715 74 V HA 0.629 4.749 4.120 0.001 0.000 0.310 74 V C -0.536 175.417 176.094 -0.235 0.000 1.054 74 V CA -0.698 61.422 62.300 -0.300 0.000 0.928 74 V CB 1.796 33.164 31.823 -0.758 0.000 1.007 74 V HN 0.813 nan 8.190 nan 0.000 0.437 75 E N 2.803 122.926 120.200 -0.128 0.000 2.255 75 E HA 0.494 4.844 4.350 0.001 0.000 0.256 75 E C -1.558 175.058 176.600 0.028 0.000 0.887 75 E CA -0.628 55.792 56.400 0.034 0.000 0.782 75 E CB 1.263 31.187 29.700 0.373 0.000 1.214 75 E HN 0.663 nan 8.360 nan 0.000 0.417 76 F N 1.902 121.919 119.950 0.111 0.000 2.403 76 F HA 0.206 4.733 4.527 0.001 0.000 0.320 76 F C 1.276 177.175 175.800 0.165 0.000 1.176 76 F CA 0.042 58.097 58.000 0.091 0.000 1.206 76 F CB 0.541 39.579 39.000 0.064 0.000 1.235 76 F HN 0.459 nan 8.300 nan 0.000 0.565 77 D N 0.110 120.707 120.400 0.328 0.000 2.564 77 D HA 0.235 4.875 4.640 0.001 0.000 0.273 77 D C 0.742 177.160 176.300 0.197 0.000 1.192 77 D CA -0.320 53.843 54.000 0.272 0.000 1.080 77 D CB 1.160 42.090 40.800 0.217 0.000 1.160 77 D HN 0.403 nan 8.370 nan 0.000 0.607 78 K N -0.418 120.067 120.400 0.142 0.000 2.217 78 K HA 0.114 4.435 4.320 0.001 0.000 0.202 78 K C 1.264 177.910 176.600 0.077 0.000 1.051 78 K CA 0.399 56.746 56.287 0.100 0.000 0.952 78 K CB 0.066 32.611 32.500 0.076 0.000 0.736 78 K HN 0.300 nan 8.250 nan 0.000 0.453 79 G N 1.006 109.854 108.800 0.080 0.000 2.714 79 G HA2 0.046 4.006 3.960 0.001 0.000 0.197 79 G HA3 0.046 4.006 3.960 0.001 0.000 0.197 79 G C -0.736 174.186 174.900 0.037 0.000 1.449 79 G CA -0.582 44.551 45.100 0.056 0.000 1.065 79 G HN 0.130 nan 8.290 nan 0.000 0.575 80 Q N -0.105 119.708 119.800 0.021 0.000 2.315 80 Q HA 0.126 4.466 4.340 0.001 0.000 0.289 80 Q C 0.862 176.866 176.000 0.007 0.000 1.044 80 Q CA 0.084 55.884 55.803 -0.005 0.000 0.920 80 Q CB 0.797 29.525 28.738 -0.017 0.000 1.214 80 Q HN 0.295 nan 8.270 nan 0.000 0.392 81 R N 0.705 121.179 120.500 -0.043 0.000 2.280 81 R HA 0.058 4.398 4.340 0.001 0.000 0.195 81 R C 0.539 176.848 176.300 0.015 0.000 0.935 81 R CA 0.460 56.538 56.100 -0.036 0.000 1.033 81 R CB 0.157 30.223 30.300 -0.390 0.000 0.964 81 R HN 0.795 nan 8.270 nan 0.000 0.489 82 T N -0.791 113.744 114.554 -0.032 0.000 2.912 82 T HA 0.365 4.715 4.350 0.001 0.000 0.299 82 T C -0.578 174.096 174.700 -0.043 0.000 1.052 82 T CA -1.135 60.938 62.100 -0.045 0.000 0.996 82 T CB 2.685 71.511 68.868 -0.069 0.000 1.070 82 T HN 0.007 nan 8.240 nan 0.000 0.465 83 D N 1.310 121.691 120.400 -0.033 0.000 2.478 83 D HA 0.201 4.842 4.640 0.001 0.000 0.269 83 D C 1.320 177.573 176.300 -0.078 0.000 1.232 83 D CA -0.966 53.012 54.000 -0.037 0.000 1.059 83 D CB 0.721 41.534 40.800 0.021 0.000 1.104 83 D HN 0.761 nan 8.370 nan 0.000 0.566 84 K N -1.114 119.189 120.400 -0.162 0.000 2.515 84 K HA -0.143 4.178 4.320 0.001 0.000 0.196 84 K C 0.487 176.858 176.600 -0.383 0.000 1.038 84 K CA 0.907 57.017 56.287 -0.296 0.000 0.967 84 K CB -0.454 31.800 32.500 -0.410 0.000 0.780 84 K HN 0.373 nan 8.250 nan 0.000 0.483 85 Y N 0.548 120.814 120.300 -0.056 0.000 2.485 85 Y HA 0.258 4.808 4.550 0.001 0.000 0.260 85 Y C 1.431 177.298 175.900 -0.055 0.000 1.173 85 Y CA 0.084 58.154 58.100 -0.051 0.000 1.252 85 Y CB 0.867 39.298 38.460 -0.049 0.000 1.123 85 Y HN 0.355 nan 8.280 nan 0.000 0.524 86 G N 0.678 109.494 108.800 0.027 0.000 2.179 86 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 86 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 86 G C 0.423 175.297 174.900 -0.043 0.000 0.977 86 G CA -0.285 44.808 45.100 -0.012 0.000 0.641 86 G HN 0.322 nan 8.290 nan 0.000 0.533 87 R N 0.525 121.012 120.500 -0.021 0.000 2.490 87 R HA 0.467 4.808 4.340 0.001 0.000 0.280 87 R C 1.059 177.250 176.300 -0.181 0.000 1.077 87 R CA 0.212 56.253 56.100 -0.098 0.000 1.065 87 R CB 0.707 30.990 30.300 -0.028 0.000 1.003 87 R HN 0.274 nan 8.270 nan 0.000 0.470 88 G N 2.824 111.359 108.800 -0.442 0.000 2.380 88 G HA2 0.282 4.242 3.960 0.001 0.000 0.262 88 G HA3 0.282 4.242 3.960 0.001 0.000 0.262 88 G C -0.278 174.545 174.900 -0.128 0.000 1.243 88 G CA -0.605 44.209 45.100 -0.476 0.000 0.865 88 G HN 0.369 nan 8.290 nan 0.000 0.513 89 L N 2.096 123.367 121.223 0.081 0.000 2.265 89 L HA 0.658 4.998 4.340 0.001 0.000 0.289 89 L C 0.481 177.399 176.870 0.081 0.000 1.033 89 L CA -0.231 54.655 54.840 0.077 0.000 0.814 89 L CB 1.086 43.177 42.059 0.053 0.000 1.203 89 L HN 0.727 nan 8.230 nan 0.000 0.423 90 A N 2.799 125.583 122.820 -0.059 0.000 2.536 90 A HA 0.693 5.014 4.320 0.001 0.000 0.293 90 A C -2.054 175.322 177.584 -0.348 0.000 1.119 90 A CA -0.536 51.340 52.037 -0.268 0.000 0.654 90 A CB 0.908 19.654 19.000 -0.424 0.000 1.291 90 A HN 0.382 nan 8.150 nan 0.000 0.439 91 Y N -0.057 120.216 120.300 -0.044 0.000 2.326 91 Y HA 0.529 5.080 4.550 0.001 0.000 0.337 91 Y C 0.231 176.030 175.900 -0.168 0.000 1.023 91 Y CA -0.555 57.504 58.100 -0.068 0.000 1.143 91 Y CB 1.662 40.172 38.460 0.082 0.000 1.183 91 Y HN 0.379 nan 8.280 nan 0.000 0.485 92 V N 4.710 124.539 119.914 -0.142 0.000 2.483 92 V HA 0.367 4.487 4.120 0.001 0.000 0.295 92 V C -0.998 174.923 176.094 -0.287 0.000 1.035 92 V CA -1.159 61.041 62.300 -0.166 0.000 0.896 92 V CB 1.053 32.776 31.823 -0.167 0.000 0.986 92 V HN 0.534 nan 8.190 nan 0.000 0.447 93 Y N 2.140 122.401 120.300 -0.066 0.000 2.364 93 Y HA 0.722 5.273 4.550 0.001 0.000 0.340 93 Y C 0.323 176.193 175.900 -0.049 0.000 0.975 93 Y CA -0.755 57.319 58.100 -0.044 0.000 1.089 93 Y CB 2.041 40.474 38.460 -0.045 0.000 1.192 93 Y HN 0.661 nan 8.280 nan 0.000 0.454 94 A N 2.589 125.459 122.820 0.084 0.000 2.277 94 A HA 0.512 4.833 4.320 0.001 0.000 0.318 94 A C -0.490 177.123 177.584 0.048 0.000 1.339 94 A CA -0.700 51.359 52.037 0.036 0.000 0.875 94 A CB -0.008 18.987 19.000 -0.008 0.000 1.158 94 A HN 0.896 nan 8.150 nan 0.000 0.514 95 D N 2.138 122.563 120.400 0.041 0.000 2.697 95 D HA -0.220 4.421 4.640 0.001 0.000 0.235 95 D C 1.267 177.596 176.300 0.048 0.000 1.167 95 D CA 2.501 56.518 54.000 0.030 0.000 0.656 95 D CB -1.163 39.644 40.800 0.011 0.000 1.025 95 D HN 1.814 nan 8.370 nan 0.000 0.419 96 G N -0.964 107.885 108.800 0.082 0.000 2.284 96 G HA2 -0.390 3.571 3.960 0.001 0.000 0.247 96 G HA3 -0.390 3.571 3.960 0.001 0.000 0.247 96 G C 0.416 175.442 174.900 0.210 0.000 1.012 96 G CA 0.728 45.888 45.100 0.100 0.000 0.618 96 G HN 0.429 nan 8.290 nan 0.000 0.521 97 K N 0.869 121.361 120.400 0.154 0.000 2.227 97 K HA 0.629 4.949 4.320 0.001 0.000 0.280 97 K C 0.526 177.146 176.600 0.033 0.000 1.041 97 K CA -0.323 56.030 56.287 0.109 0.000 0.905 97 K CB 1.215 33.747 32.500 0.054 0.000 1.068 97 K HN 0.310 nan 8.250 nan 0.000 0.470 98 M N 4.572 124.103 119.600 -0.114 0.000 2.217 98 M HA -0.014 4.466 4.480 0.001 0.000 0.352 98 M C 0.476 176.655 176.300 -0.202 0.000 1.376 98 M CA -0.009 54.996 55.300 -0.491 0.000 1.107 98 M CB 0.705 32.945 32.600 -0.599 0.000 1.723 98 M HN 0.479 nan 8.290 nan 0.000 0.461 99 V N 4.799 124.607 119.914 -0.177 0.000 2.427 99 V HA -0.281 3.839 4.120 0.001 0.000 0.248 99 V C 1.631 177.723 176.094 -0.005 0.000 1.051 99 V CA 2.067 64.350 62.300 -0.029 0.000 1.048 99 V CB -1.081 30.730 31.823 -0.020 0.000 0.666 99 V HN 0.835 nan 8.190 nan 0.000 0.456 100 N N 0.457 119.130 118.700 -0.045 0.000 2.036 100 N HA -0.206 4.535 4.740 0.001 0.000 0.195 100 N C 1.916 177.426 175.510 -0.001 0.000 1.037 100 N CA 1.599 54.655 53.050 0.010 0.000 0.855 100 N CB -0.409 38.130 38.487 0.086 0.000 1.033 100 N HN 0.478 nan 8.380 nan 0.000 0.423 101 E N 0.872 121.055 120.200 -0.028 0.000 2.072 101 E HA -0.052 4.298 4.350 0.001 0.000 0.191 101 E C 1.817 178.397 176.600 -0.033 0.000 0.985 101 E CA 1.002 57.375 56.400 -0.045 0.000 0.801 101 E CB -0.199 29.475 29.700 -0.043 0.000 0.750 101 E HN 0.303 nan 8.360 nan 0.000 0.452 102 A N 1.544 124.374 122.820 0.017 0.000 1.883 102 A HA -0.180 4.141 4.320 0.001 0.000 0.217 102 A C 2.504 180.058 177.584 -0.049 0.000 1.186 102 A CA 1.518 53.604 52.037 0.083 0.000 0.624 102 A CB -0.872 18.284 19.000 0.259 0.000 0.822 102 A HN 0.315 nan 8.150 nan 0.000 0.444 103 L N -0.677 120.498 121.223 -0.080 0.000 2.012 103 L HA -0.201 4.139 4.340 0.001 0.000 0.210 103 L C 2.568 179.302 176.870 -0.228 0.000 1.073 103 L CA 1.430 56.103 54.840 -0.277 0.000 0.748 103 L CB -0.538 41.445 42.059 -0.125 0.000 0.891 103 L HN 0.268 nan 8.230 nan 0.000 0.431 104 V N -0.423 119.427 119.914 -0.107 0.000 2.407 104 V HA -0.263 3.858 4.120 0.001 0.000 0.248 104 V C 2.617 178.683 176.094 -0.047 0.000 1.055 104 V CA 1.724 63.994 62.300 -0.051 0.000 1.049 104 V CB -0.586 31.226 31.823 -0.018 0.000 0.662 104 V HN 0.401 nan 8.190 nan 0.000 0.455 105 R N 0.415 120.869 120.500 -0.077 0.000 2.115 105 R HA -0.087 4.254 4.340 0.001 0.000 0.230 105 R C 1.999 178.259 176.300 -0.066 0.000 1.111 105 R CA 1.324 57.388 56.100 -0.061 0.000 0.976 105 R CB -0.356 29.914 30.300 -0.051 0.000 0.870 105 R HN 0.429 nan 8.270 nan 0.000 0.445 106 Q N -0.386 119.323 119.800 -0.152 0.000 2.365 106 Q HA 0.181 4.521 4.340 0.001 0.000 0.203 106 Q C 0.378 176.261 176.000 -0.194 0.000 0.929 106 Q CA 0.711 56.396 55.803 -0.197 0.000 0.948 106 Q CB 0.521 29.000 28.738 -0.432 0.000 1.043 106 Q HN 0.575 nan 8.270 nan 0.000 0.505 107 G N 1.450 110.184 108.800 -0.110 0.000 2.249 107 G HA2 -0.259 3.702 3.960 0.001 0.000 0.273 107 G HA3 -0.259 3.702 3.960 0.001 0.000 0.273 107 G C 0.426 175.109 174.900 -0.363 0.000 1.036 107 G CA 0.321 45.352 45.100 -0.115 0.000 0.824 107 G HN 0.432 nan 8.290 nan 0.000 0.504 108 L N -0.645 120.377 121.223 -0.336 0.000 2.910 108 L HA 0.646 4.986 4.340 0.001 0.000 0.252 108 L C 0.948 177.670 176.870 -0.246 0.000 1.195 108 L CA 0.508 55.140 54.840 -0.347 0.000 1.003 108 L CB 0.124 41.950 42.059 -0.390 0.000 1.328 108 L HN 0.707 nan 8.230 nan 0.000 0.540 109 A N -0.181 122.511 122.820 -0.213 0.000 2.590 109 A HA 0.545 4.866 4.320 0.001 0.000 0.296 109 A C -1.302 176.252 177.584 -0.050 0.000 1.050 109 A CA -0.770 51.194 52.037 -0.122 0.000 0.697 109 A CB 1.256 20.212 19.000 -0.073 0.000 1.277 109 A HN 0.028 nan 8.150 nan 0.000 0.411 110 K N 0.436 120.829 120.400 -0.011 0.000 2.139 110 K HA 0.646 4.966 4.320 0.001 0.000 0.243 110 K C -0.632 176.021 176.600 0.088 0.000 0.983 110 K CA -0.847 55.498 56.287 0.097 0.000 0.890 110 K CB 2.030 34.585 32.500 0.092 0.000 1.090 110 K HN 0.390 nan 8.250 nan 0.000 0.445 111 V N 2.625 122.602 119.914 0.105 0.000 2.427 111 V HA 0.102 4.223 4.120 0.001 0.000 0.268 111 V C 0.536 176.674 176.094 0.073 0.000 1.046 111 V CA -0.408 61.937 62.300 0.076 0.000 0.970 111 V CB 0.413 32.269 31.823 0.054 0.000 1.001 111 V HN 0.890 nan 8.190 nan 0.000 0.476 112 A N 4.876 127.746 122.820 0.083 0.000 2.455 112 A HA 0.209 4.530 4.320 0.001 0.000 0.244 112 A C -0.199 177.437 177.584 0.088 0.000 1.099 112 A CA -0.101 52.001 52.037 0.108 0.000 0.786 112 A CB -0.090 18.989 19.000 0.132 0.000 1.051 112 A HN 0.807 nan 8.150 nan 0.000 0.508 113 Y N 1.252 121.543 120.300 -0.015 0.000 2.605 113 Y HA 0.320 4.870 4.550 0.001 0.000 0.336 113 Y C 0.251 175.989 175.900 -0.270 0.000 1.111 113 Y CA 0.320 58.333 58.100 -0.144 0.000 1.422 113 Y CB 0.115 38.470 38.460 -0.175 0.000 1.193 113 Y HN 0.386 nan 8.280 nan 0.000 0.526 114 V N 8.065 127.718 119.914 -0.434 0.000 2.614 114 V HA -0.013 4.108 4.120 0.001 0.000 0.291 114 V C -0.777 175.118 176.094 -0.331 0.000 1.049 114 V CA -0.139 62.007 62.300 -0.257 0.000 1.038 114 V CB -0.012 31.700 31.823 -0.185 0.000 0.980 114 V HN 0.587 nan 8.190 nan 0.000 0.481 115 Y N 3.628 123.992 120.300 0.107 0.000 2.376 115 Y HA 0.415 4.965 4.550 0.001 0.000 0.326 115 Y C 0.588 176.532 175.900 0.074 0.000 0.970 115 Y CA -0.959 57.212 58.100 0.120 0.000 1.248 115 Y CB 1.152 39.688 38.460 0.127 0.000 1.117 115 Y HN 0.545 nan 8.280 nan 0.000 0.476 116 K N 4.497 125.002 120.400 0.176 0.000 2.380 116 K HA 0.072 4.393 4.320 0.001 0.000 0.267 116 K C -1.689 174.986 176.600 0.126 0.000 0.990 116 K CA -1.110 55.248 56.287 0.119 0.000 0.946 116 K CB 0.460 33.008 32.500 0.080 0.000 0.937 116 K HN 0.395 nan 8.250 nan 0.000 0.491 117 P HA 0.053 nan 4.420 nan 0.000 0.258 117 P C -0.878 176.478 177.300 0.093 0.000 1.416 117 P CA 0.069 63.217 63.100 0.080 0.000 0.927 117 P CB 0.270 32.007 31.700 0.062 0.000 1.444 118 N N 2.498 121.267 118.700 0.116 0.000 3.188 118 N HA 0.048 4.789 4.740 0.001 0.000 0.279 118 N C 0.231 175.830 175.510 0.148 0.000 1.213 118 N CA 0.096 53.224 53.050 0.130 0.000 1.138 118 N CB -0.234 38.322 38.487 0.116 0.000 1.417 118 N HN 0.328 nan 8.380 nan 0.000 0.526 119 N N -2.208 116.572 118.700 0.134 0.000 2.193 119 N HA 0.021 4.761 4.740 0.001 0.000 0.236 119 N C 0.677 176.238 175.510 0.084 0.000 1.347 119 N CA -0.308 52.816 53.050 0.123 0.000 0.812 119 N CB -0.245 38.282 38.487 0.067 0.000 1.297 119 N HN -0.150 nan 8.380 nan 0.000 0.499 120 T N -0.170 114.409 114.554 0.042 0.000 2.685 120 T HA -0.170 4.180 4.350 0.001 0.000 0.268 120 T C 0.528 175.106 174.700 -0.204 0.000 1.034 120 T CA 1.543 63.562 62.100 -0.135 0.000 1.149 120 T CB -0.321 68.373 68.868 -0.291 0.000 0.860 120 T HN 0.445 nan 8.240 nan 0.000 0.449 121 H N 0.187 119.260 119.070 0.006 0.000 2.505 121 H HA 0.293 4.849 4.556 0.001 0.000 0.289 121 H C 1.895 177.266 175.328 0.071 0.000 1.052 121 H CA -0.052 55.970 56.048 -0.044 0.000 1.156 121 H CB -0.019 29.576 29.762 -0.279 0.000 1.507 121 H HN 0.587 nan 8.280 nan 0.000 0.548 122 E N 1.075 121.374 120.200 0.166 0.000 2.085 122 E HA -0.198 4.153 4.350 0.001 0.000 0.194 122 E C 1.407 178.060 176.600 0.089 0.000 0.994 122 E CA 1.039 57.509 56.400 0.117 0.000 0.801 122 E CB 0.413 30.152 29.700 0.065 0.000 0.743 122 E HN 0.228 nan 8.360 nan 0.000 0.453 123 Q N -0.145 119.708 119.800 0.088 0.000 2.050 123 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 123 Q C 2.138 178.197 176.000 0.098 0.000 0.980 123 Q CA 1.897 57.742 55.803 0.071 0.000 0.840 123 Q CB -0.753 28.024 28.738 0.066 0.000 0.898 123 Q HN 0.516 nan 8.270 nan 0.000 0.424 124 H N 0.706 119.795 119.070 0.031 0.000 2.319 124 H HA -0.048 4.509 4.556 0.001 0.000 0.299 124 H C 2.013 177.341 175.328 -0.001 0.000 1.092 124 H CA 1.644 57.697 56.048 0.008 0.000 1.302 124 H CB -0.245 29.515 29.762 -0.004 0.000 1.373 124 H HN 0.108 nan 8.280 nan 0.000 0.497 125 L N -0.395 120.828 121.223 0.000 0.000 2.141 125 L HA -0.088 4.252 4.340 0.001 0.000 0.209 125 L C 2.709 179.546 176.870 -0.055 0.000 1.094 125 L CA 1.050 55.854 54.840 -0.060 0.000 0.763 125 L CB -0.324 41.760 42.059 0.043 0.000 0.908 125 L HN 0.241 nan 8.230 nan 0.000 0.437 126 R N 0.376 120.861 120.500 -0.024 0.000 2.096 126 R HA -0.144 4.197 4.340 0.001 0.000 0.235 126 R C 2.270 178.529 176.300 -0.067 0.000 1.127 126 R CA 1.181 57.260 56.100 -0.036 0.000 0.968 126 R CB -0.144 30.141 30.300 -0.025 0.000 0.861 126 R HN 0.384 nan 8.270 nan 0.000 0.440 127 K N -0.120 120.234 120.400 -0.077 0.000 2.057 127 K HA -0.013 4.308 4.320 0.001 0.000 0.206 127 K C 2.207 178.738 176.600 -0.116 0.000 1.050 127 K CA 1.331 57.564 56.287 -0.089 0.000 0.935 127 K CB -0.010 32.447 32.500 -0.071 0.000 0.715 127 K HN -0.013 nan 8.250 nan 0.000 0.439 128 S N 1.213 116.822 115.700 -0.153 0.000 2.382 128 S HA -0.180 4.291 4.470 0.001 0.000 0.228 128 S C 1.941 176.486 174.600 -0.091 0.000 1.027 128 S CA 1.223 59.339 58.200 -0.141 0.000 0.991 128 S CB -0.097 62.989 63.200 -0.189 0.000 0.823 128 S HN 0.368 nan 8.310 nan 0.000 0.469 129 E N 1.153 121.309 120.200 -0.072 0.000 2.106 129 E HA -0.114 4.237 4.350 0.001 0.000 0.192 129 E C 2.094 178.580 176.600 -0.191 0.000 0.984 129 E CA 0.937 57.315 56.400 -0.037 0.000 0.806 129 E CB -0.222 29.487 29.700 0.015 0.000 0.750 129 E HN 0.473 nan 8.360 nan 0.000 0.458 130 A N 0.717 123.424 122.820 -0.188 0.000 1.902 130 A HA -0.232 4.088 4.320 0.001 0.000 0.217 130 A C 2.143 179.597 177.584 -0.216 0.000 1.181 130 A CA 1.678 53.574 52.037 -0.234 0.000 0.623 130 A CB -0.595 18.308 19.000 -0.160 0.000 0.818 130 A HN 0.283 nan 8.150 nan 0.000 0.443 131 Q N -0.092 119.619 119.800 -0.148 0.000 2.084 131 Q HA -0.026 4.315 4.340 0.001 0.000 0.202 131 Q C 2.066 177.998 176.000 -0.113 0.000 0.978 131 Q CA 2.134 57.869 55.803 -0.114 0.000 0.844 131 Q CB -0.644 28.045 28.738 -0.082 0.000 0.898 131 Q HN 0.554 nan 8.270 nan 0.000 0.426 132 A N 0.518 123.277 122.820 -0.103 0.000 1.902 132 A HA -0.213 4.108 4.320 0.001 0.000 0.217 132 A C 1.987 179.499 177.584 -0.120 0.000 1.181 132 A CA 1.732 53.755 52.037 -0.023 0.000 0.623 132 A CB -0.461 18.614 19.000 0.124 0.000 0.818 132 A HN 0.385 nan 8.150 nan 0.000 0.443 133 K N -0.357 119.722 120.400 -0.535 0.000 2.026 133 K HA -0.160 4.161 4.320 0.001 0.000 0.208 133 K C 2.150 178.565 176.600 -0.308 0.000 1.048 133 K CA 1.374 57.179 56.287 -0.804 0.000 0.929 133 K CB -0.171 31.675 32.500 -1.090 0.000 0.713 133 K HN 0.332 nan 8.250 nan 0.000 0.439 134 K N 1.816 122.073 120.400 -0.238 0.000 2.281 134 K HA -0.177 4.144 4.320 0.001 0.000 0.203 134 K C 0.921 177.476 176.600 -0.076 0.000 1.046 134 K CA 1.543 57.749 56.287 -0.136 0.000 0.938 134 K CB 0.141 32.570 32.500 -0.118 0.000 0.737 134 K HN 0.253 nan 8.250 nan 0.000 0.458 135 E N 0.061 120.226 120.200 -0.058 0.000 2.481 135 E HA 0.053 4.403 4.350 0.001 0.000 0.198 135 E C -0.538 176.076 176.600 0.023 0.000 1.027 135 E CA -0.125 56.267 56.400 -0.014 0.000 0.900 135 E CB 0.362 30.057 29.700 -0.008 0.000 0.993 135 E HN 0.159 nan 8.360 nan 0.000 0.482 136 K N 0.882 121.312 120.400 0.049 0.000 3.077 136 K HA -0.201 4.119 4.320 0.001 0.000 0.264 136 K C -0.609 176.062 176.600 0.117 0.000 1.008 136 K CA 0.206 56.568 56.287 0.126 0.000 0.740 136 K CB -1.781 30.766 32.500 0.078 0.000 1.273 136 K HN 0.206 nan 8.250 nan 0.000 0.477 137 L N 1.220 122.519 121.223 0.128 0.000 2.380 137 L HA 0.102 4.442 4.340 0.001 0.000 0.273 137 L C 1.594 178.395 176.870 -0.115 0.000 1.138 137 L CA -0.236 54.618 54.840 0.024 0.000 0.832 137 L CB 0.432 42.500 42.059 0.016 0.000 1.124 137 L HN 0.333 nan 8.230 nan 0.000 0.454 138 N N 2.180 120.748 118.700 -0.220 0.000 1.366 138 N HA -0.389 4.351 4.740 0.001 0.000 0.141 138 N C 1.337 176.340 175.510 -0.845 0.000 0.460 138 N CA 2.536 55.217 53.050 -0.615 0.000 1.090 138 N CB -0.688 37.319 38.487 -0.800 0.000 1.396 138 N HN 0.597 nan 8.380 nan 0.000 0.443 139 I N 0.142 120.040 120.570 -1.121 0.000 2.185 139 I HA -0.255 3.915 4.170 0.001 0.000 0.246 139 I C 2.017 177.768 176.117 -0.609 0.000 1.088 139 I CA 1.894 62.653 61.300 -0.902 0.000 1.347 139 I CB -0.375 36.990 38.000 -1.059 0.000 1.041 139 I HN 0.425 nan 8.210 nan 0.000 0.415 140 W N 1.006 122.206 121.300 -0.168 0.000 3.180 140 W HA 0.027 4.687 4.660 0.000 0.000 0.254 140 W C 1.755 178.243 176.519 -0.051 0.000 1.318 140 W CA -0.280 57.013 57.345 -0.087 0.000 1.608 140 W CB -0.260 29.147 29.460 -0.088 0.000 1.124 140 W HN 0.084 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.764 115.700 0.107 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.260 58.200 0.100 0.000 1.107 141 S CB 0.000 63.246 63.200 0.076 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517