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 1yfh_1_B DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX XVPAPAAVLG DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP CHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH R 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.987 174.990 -0.005 0.000 1.270 5 C CA 0.000 59.048 59.018 0.050 0.000 1.963 5 C CB 0.000 27.818 27.740 0.131 0.000 2.134 6 E N 3.088 123.280 120.200 -0.013 0.000 2.734 6 E HA -0.001 4.349 4.350 0.000 0.000 0.235 6 E C 0.421 177.006 176.600 -0.024 0.000 1.107 6 E CA 0.621 57.010 56.400 -0.020 0.000 0.951 6 E CB 0.360 30.051 29.700 -0.015 0.000 0.955 6 E HN 0.506 nan 8.360 nan 0.000 0.515 7 M N 3.536 123.110 119.600 -0.042 0.000 2.274 7 M HA 0.345 4.825 4.480 0.000 0.000 0.344 7 M C -0.068 176.221 176.300 -0.018 0.000 1.161 7 M CA 0.172 55.444 55.300 -0.047 0.000 1.126 7 M CB 1.357 33.899 32.600 -0.097 0.000 1.522 7 M HN 0.279 nan 8.290 nan 0.000 0.461 8 K N 1.144 121.544 120.400 0.000 0.000 2.509 8 K HA 0.710 5.030 4.320 0.000 0.000 0.266 8 K C -0.990 175.623 176.600 0.021 0.000 0.987 8 K CA -0.938 55.356 56.287 0.010 0.000 0.868 8 K CB 3.450 35.960 32.500 0.017 0.000 1.421 8 K HN 0.709 nan 8.250 nan 0.000 0.444 9 R N -0.637 119.876 120.500 0.022 0.000 2.725 9 R HA 0.644 4.984 4.340 0.000 0.000 0.277 9 R C -1.327 174.992 176.300 0.032 0.000 0.987 9 R CA -0.764 55.354 56.100 0.029 0.000 0.901 9 R CB 2.221 32.534 30.300 0.022 0.000 1.207 9 R HN 0.494 nan 8.270 nan 0.000 0.463 10 T N 0.626 115.204 114.554 0.039 0.000 2.956 10 T HA 0.490 4.840 4.350 0.000 0.000 0.312 10 T C -1.250 173.477 174.700 0.044 0.000 1.151 10 T CA -0.471 61.654 62.100 0.041 0.000 1.024 10 T CB 1.788 70.684 68.868 0.048 0.000 1.140 10 T HN 0.799 nan 8.240 nan 0.000 0.473 11 T N 2.557 117.135 114.554 0.040 0.000 2.829 11 T HA 0.738 5.088 4.350 0.000 0.000 0.280 11 T C -0.854 173.874 174.700 0.046 0.000 0.999 11 T CA -0.877 61.247 62.100 0.040 0.000 0.983 11 T CB 1.406 70.290 68.868 0.028 0.000 0.968 11 T HN 0.550 nan 8.240 nan 0.000 0.446 12 L N 1.772 123.027 121.223 0.054 0.000 2.346 12 L HA 0.627 4.967 4.340 0.000 0.000 0.276 12 L C -1.001 175.896 176.870 0.045 0.000 1.006 12 L CA -0.430 54.448 54.840 0.064 0.000 0.817 12 L CB 1.731 43.847 42.059 0.094 0.000 1.272 12 L HN 0.659 nan 8.230 nan 0.000 0.421 13 D N 2.703 123.126 120.400 0.038 0.000 2.308 13 D HA 0.472 5.112 4.640 0.000 0.000 0.251 13 D C -0.484 175.806 176.300 -0.016 0.000 1.127 13 D CA 0.417 54.420 54.000 0.004 0.000 0.876 13 D CB 1.420 42.224 40.800 0.006 0.000 1.176 13 D HN 0.726 nan 8.370 nan 0.000 0.446 14 S N 1.401 117.029 115.700 -0.119 0.000 2.651 14 S HA 0.518 4.988 4.470 0.000 0.000 0.279 14 S C -2.357 171.948 174.600 -0.491 0.000 1.148 14 S CA -1.194 56.802 58.200 -0.340 0.000 0.837 14 S CB 2.226 65.206 63.200 -0.367 0.000 1.138 14 S HN -0.033 nan 8.310 nan 0.000 0.478 15 P HA 0.022 nan 4.420 nan 0.000 0.218 15 P C 0.950 177.821 177.300 -0.714 0.000 1.146 15 P CA 1.053 63.764 63.100 -0.648 0.000 0.813 15 P CB -0.057 31.221 31.700 -0.702 0.000 0.778 16 L N -3.535 117.229 121.223 -0.765 0.000 2.509 16 L HA 0.283 4.624 4.340 0.000 0.000 0.222 16 L C 1.454 178.138 176.870 -0.310 0.000 1.123 16 L CA 0.412 54.915 54.840 -0.562 0.000 0.856 16 L CB -0.514 41.303 42.059 -0.403 0.000 0.985 16 L HN 0.125 nan 8.230 nan 0.000 0.456 17 G N 0.060 108.702 108.800 -0.263 0.000 2.253 17 G HA2 -0.114 3.846 3.960 0.000 0.000 0.190 17 G HA3 -0.114 3.846 3.960 0.000 0.000 0.190 17 G C -0.940 173.900 174.900 -0.101 0.000 1.274 17 G CA -0.760 44.249 45.100 -0.151 0.000 1.275 17 G HN -0.021 nan 8.290 nan 0.000 0.518 18 K N 0.869 121.234 120.400 -0.058 0.000 2.316 18 K HA 0.606 4.926 4.320 0.000 0.000 0.267 18 K C -0.398 176.200 176.600 -0.004 0.000 1.025 18 K CA -0.382 55.890 56.287 -0.025 0.000 0.896 18 K CB 1.215 33.707 32.500 -0.014 0.000 1.124 18 K HN 0.349 nan 8.250 nan 0.000 0.451 19 L N 2.857 124.090 121.223 0.018 0.000 2.276 19 L HA 0.292 4.632 4.340 0.000 0.000 0.286 19 L C 0.289 177.185 176.870 0.044 0.000 1.061 19 L CA -0.358 54.507 54.840 0.042 0.000 0.807 19 L CB 1.071 43.178 42.059 0.080 0.000 1.177 19 L HN 0.592 nan 8.230 nan 0.000 0.429 20 E N 5.230 125.455 120.200 0.041 0.000 2.073 20 E HA 0.342 4.692 4.350 0.000 0.000 0.269 20 E C -1.201 175.430 176.600 0.052 0.000 0.917 20 E CA -0.633 55.792 56.400 0.041 0.000 0.757 20 E CB 0.936 30.655 29.700 0.032 0.000 1.111 20 E HN 0.526 nan 8.360 nan 0.000 0.410 21 L N 3.876 125.134 121.223 0.059 0.000 2.281 21 L HA 0.321 4.661 4.340 0.000 0.000 0.285 21 L C -0.120 176.792 176.870 0.070 0.000 1.074 21 L CA -0.484 54.396 54.840 0.068 0.000 0.817 21 L CB 1.031 43.134 42.059 0.073 0.000 1.168 21 L HN 0.468 nan 8.230 nan 0.000 0.434 22 S N 1.486 117.238 115.700 0.087 0.000 2.594 22 S HA 0.949 5.419 4.470 0.000 0.000 0.296 22 S C -0.287 174.408 174.600 0.158 0.000 1.124 22 S CA -0.599 57.656 58.200 0.091 0.000 1.011 22 S CB 2.274 65.513 63.200 0.065 0.000 1.016 22 S HN 0.875 nan 8.310 nan 0.000 0.485 23 G N 0.095 108.989 108.800 0.157 0.000 2.548 23 G HA2 0.591 4.551 3.960 0.000 0.000 0.301 23 G HA3 0.591 4.551 3.960 0.000 0.000 0.301 23 G C -0.279 174.750 174.900 0.215 0.000 1.349 23 G CA -0.127 45.149 45.100 0.294 0.000 0.792 23 G HN 1.407 nan 8.290 nan 0.000 0.481 24 C N -1.969 117.501 119.300 0.283 0.000 2.269 24 C HA 0.760 5.220 4.460 0.000 0.000 0.358 24 C C 1.341 176.344 174.990 0.021 0.000 2.879 24 C CA -0.155 58.920 59.018 0.095 0.000 1.858 24 C CB 0.558 28.324 27.740 0.043 0.000 2.419 24 C HN 0.770 nan 8.230 nan 0.000 0.366 25 E N -0.326 119.848 120.200 -0.044 0.000 2.452 25 E HA -0.022 4.328 4.350 0.000 0.000 0.197 25 E C 1.706 178.261 176.600 -0.074 0.000 1.022 25 E CA 0.392 56.768 56.400 -0.041 0.000 0.890 25 E CB -0.040 29.638 29.700 -0.037 0.000 0.918 25 E HN 0.640 nan 8.360 nan 0.000 0.496 26 Q N 0.450 120.142 119.800 -0.179 0.000 2.403 26 Q HA 0.176 4.516 4.340 0.000 0.000 0.203 26 Q C 0.441 176.404 176.000 -0.063 0.000 0.932 26 Q CA 0.138 55.820 55.803 -0.202 0.000 0.945 26 Q CB 1.021 29.444 28.738 -0.525 0.000 1.045 26 Q HN 0.170 nan 8.270 nan 0.000 0.511 27 G N 0.530 109.317 108.800 -0.022 0.000 2.351 27 G HA2 -0.006 3.954 3.960 0.000 0.000 0.353 27 G HA3 -0.006 3.954 3.960 0.000 0.000 0.353 27 G C -2.039 172.900 174.900 0.064 0.000 1.358 27 G CA -1.165 43.957 45.100 0.037 0.000 0.995 27 G HN 0.034 nan 8.290 nan 0.000 0.611 28 L N 0.955 122.202 121.223 0.041 0.000 2.410 28 L HA 0.532 4.872 4.340 0.000 0.000 0.273 28 L C 1.404 178.336 176.870 0.102 0.000 1.152 28 L CA 0.014 54.900 54.840 0.077 0.000 0.855 28 L CB 0.381 42.456 42.059 0.025 0.000 1.129 28 L HN 0.728 nan 8.230 nan 0.000 0.463 29 H N 3.321 122.492 119.070 0.167 0.000 2.451 29 H HA 0.210 4.766 4.556 0.000 0.000 0.294 29 H C -0.094 175.387 175.328 0.255 0.000 1.028 29 H CA 0.893 57.081 56.048 0.233 0.000 1.349 29 H CB 0.848 30.706 29.762 0.159 0.000 1.444 29 H HN 0.752 nan 8.280 nan 0.000 0.538 30 E N 0.149 120.510 120.200 0.269 0.000 2.401 30 E HA 0.237 4.587 4.350 0.000 0.000 0.283 30 E C -1.804 174.857 176.600 0.102 0.000 1.053 30 E CA -0.383 56.121 56.400 0.174 0.000 0.842 30 E CB 1.490 31.309 29.700 0.198 0.000 1.222 30 E HN 0.016 nan 8.360 nan 0.000 0.429 31 I N 3.580 124.186 120.570 0.060 0.000 2.362 31 I HA 0.400 4.570 4.170 0.000 0.000 0.289 31 I C -0.418 175.723 176.117 0.039 0.000 0.994 31 I CA -0.655 60.672 61.300 0.044 0.000 1.158 31 I CB 1.545 39.557 38.000 0.020 0.000 1.315 31 I HN 0.384 nan 8.210 nan 0.000 0.451 32 K N 6.902 127.328 120.400 0.043 0.000 2.443 32 K HA 0.470 4.790 4.320 0.000 0.000 0.252 32 K C -1.766 174.853 176.600 0.032 0.000 0.933 32 K CA -0.787 55.521 56.287 0.035 0.000 0.792 32 K CB 2.160 34.680 32.500 0.034 0.000 1.185 32 K HN 0.414 nan 8.250 nan 0.000 0.425 33 L N 6.558 127.799 121.223 0.029 0.000 2.265 33 L HA 0.269 4.609 4.340 0.000 0.000 0.288 33 L C 0.197 177.074 176.870 0.011 0.000 1.058 33 L CA -0.024 54.828 54.840 0.020 0.000 0.809 33 L CB 0.782 42.854 42.059 0.022 0.000 1.179 33 L HN 0.892 nan 8.230 nan 0.000 0.429 34 L N 4.582 125.807 121.223 0.004 0.000 2.179 34 L HA 0.233 4.574 4.340 0.000 0.000 0.208 34 L C 1.622 178.488 176.870 -0.006 0.000 1.096 34 L CA 0.438 55.278 54.840 0.001 0.000 0.779 34 L CB -1.109 40.951 42.059 0.001 0.000 0.922 34 L HN 0.911 nan 8.230 nan 0.000 0.443 47 P HA 0.458 nan 4.420 nan 0.000 0.238 47 P C 0.055 177.340 177.300 -0.025 0.000 1.729 47 P CA 0.696 63.783 63.100 -0.021 0.000 1.055 47 P CB -0.243 31.445 31.700 -0.020 0.000 1.980 48 A N 4.088 126.894 122.820 -0.023 0.000 2.616 48 A HA 0.072 4.392 4.320 0.000 0.000 0.234 48 A C -1.231 176.340 177.584 -0.023 0.000 1.024 48 A CA -0.724 51.299 52.037 -0.024 0.000 0.758 48 A CB -0.916 18.075 19.000 -0.015 0.000 0.939 48 A HN 0.344 nan 8.150 nan 0.000 0.510 49 P HA 0.102 nan 4.420 nan 0.000 0.269 49 P C -0.051 177.244 177.300 -0.009 0.000 1.200 49 P CA 0.647 63.733 63.100 -0.022 0.000 0.779 49 P CB 0.245 31.931 31.700 -0.023 0.000 0.841 50 A N 1.998 124.814 122.820 -0.006 0.000 2.473 50 A HA 0.397 4.717 4.320 0.000 0.000 0.282 50 A C 0.908 178.495 177.584 0.005 0.000 1.163 50 A CA -0.018 52.019 52.037 -0.000 0.000 0.827 50 A CB -0.905 18.095 19.000 0.000 0.000 1.098 50 A HN 0.619 nan 8.150 nan 0.000 0.515 51 A N 3.633 126.457 122.820 0.006 0.000 2.505 51 A HA 0.479 4.800 4.320 0.000 0.000 0.271 51 A C 0.303 177.894 177.584 0.013 0.000 1.112 51 A CA 0.162 52.205 52.037 0.010 0.000 0.781 51 A CB -0.470 18.536 19.000 0.009 0.000 1.059 51 A HN 1.023 nan 8.150 nan 0.000 0.508 52 V N 3.424 123.348 119.914 0.017 0.000 3.155 52 V HA 0.372 4.492 4.120 0.000 0.000 0.313 52 V C 1.205 177.313 176.094 0.023 0.000 1.162 52 V CA -0.738 61.573 62.300 0.018 0.000 1.048 52 V CB 1.758 33.592 31.823 0.018 0.000 1.092 52 V HN 0.841 nan 8.190 nan 0.000 0.447 53 L N 0.492 121.730 121.223 0.023 0.000 2.185 53 L HA 0.362 4.702 4.340 0.000 0.000 0.198 53 L C 1.236 178.126 176.870 0.033 0.000 1.079 53 L CA 1.379 56.236 54.840 0.028 0.000 0.780 53 L CB -0.116 41.958 42.059 0.025 0.000 0.955 53 L HN 0.821 nan 8.230 nan 0.000 0.462 54 G N -0.199 108.619 108.800 0.031 0.000 2.422 54 G HA2 0.516 4.476 3.960 0.000 0.000 0.317 54 G HA3 0.516 4.476 3.960 0.000 0.000 0.317 54 G C -0.281 174.638 174.900 0.032 0.000 1.210 54 G CA -0.057 45.064 45.100 0.034 0.000 0.930 54 G HN 0.204 nan 8.290 nan 0.000 0.468 55 G N 1.956 110.779 108.800 0.037 0.000 2.606 55 G HA2 0.722 4.682 3.960 0.000 0.000 0.262 55 G HA3 0.722 4.682 3.960 0.000 0.000 0.262 55 G C -2.465 172.453 174.900 0.032 0.000 1.394 55 G CA -1.227 43.893 45.100 0.034 0.000 1.044 55 G HN 0.529 nan 8.290 nan 0.000 0.553 56 P HA 0.137 nan 4.420 nan 0.000 0.273 56 P C 0.841 178.158 177.300 0.028 0.000 1.250 56 P CA -0.374 62.740 63.100 0.024 0.000 0.793 56 P CB 0.941 32.653 31.700 0.020 0.000 1.011 57 E N 1.336 121.549 120.200 0.022 0.000 2.147 57 E HA -0.218 4.133 4.350 0.000 0.000 0.199 57 E C -0.888 175.730 176.600 0.030 0.000 1.005 57 E CA 1.934 58.349 56.400 0.024 0.000 0.810 57 E CB -1.371 28.338 29.700 0.015 0.000 0.736 57 E HN 0.343 nan 8.360 nan 0.000 0.460 58 P HA -0.073 nan 4.420 nan 0.000 0.223 58 P C 1.151 178.477 177.300 0.042 0.000 1.151 58 P CA 0.905 64.021 63.100 0.027 0.000 0.787 58 P CB 0.058 31.772 31.700 0.024 0.000 0.788 59 L N -1.599 119.655 121.223 0.051 0.000 2.253 59 L HA 0.082 4.422 4.340 0.000 0.000 0.205 59 L C 2.354 179.269 176.870 0.076 0.000 1.078 59 L CA 0.940 55.818 54.840 0.063 0.000 0.805 59 L CB -0.674 41.421 42.059 0.060 0.000 0.963 59 L HN 0.046 nan 8.230 nan 0.000 0.459 60 M N -1.496 118.146 119.600 0.070 0.000 2.200 60 M HA -0.141 4.339 4.480 0.000 0.000 0.265 60 M C 2.008 178.375 176.300 0.112 0.000 1.066 60 M CA 1.517 56.867 55.300 0.084 0.000 1.127 60 M CB -0.670 31.969 32.600 0.064 0.000 1.379 60 M HN 0.125 nan 8.290 nan 0.000 0.420 61 Q N 0.479 120.340 119.800 0.100 0.000 2.030 61 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 61 Q C 2.517 178.639 176.000 0.203 0.000 0.986 61 Q CA 2.140 58.024 55.803 0.135 0.000 0.843 61 Q CB -0.438 28.354 28.738 0.090 0.000 0.904 61 Q HN 0.768 nan 8.270 nan 0.000 0.420 62 C N 0.216 119.601 119.300 0.141 0.000 2.413 62 C HA -0.173 4.287 4.460 0.000 0.000 0.276 62 C C 2.792 177.922 174.990 0.233 0.000 1.236 62 C CA 1.580 60.690 59.018 0.153 0.000 1.735 62 C CB -0.989 26.791 27.740 0.066 0.000 2.031 62 C HN 0.553 nan 8.230 nan 0.000 0.474 63 T N 0.741 115.404 114.554 0.182 0.000 2.652 63 T HA -0.134 4.216 4.350 0.000 0.000 0.267 63 T C 2.077 176.913 174.700 0.226 0.000 1.039 63 T CA 1.982 64.191 62.100 0.181 0.000 1.153 63 T CB -0.650 68.300 68.868 0.136 0.000 0.863 63 T HN 0.723 nan 8.240 nan 0.000 0.428 64 A N 0.504 123.477 122.820 0.255 0.000 1.859 64 A HA -0.185 4.135 4.320 0.000 0.000 0.217 64 A C 2.042 179.863 177.584 0.396 0.000 1.198 64 A CA 2.019 54.258 52.037 0.337 0.000 0.629 64 A CB -1.418 17.787 19.000 0.341 0.000 0.830 64 A HN 0.712 nan 8.150 nan 0.000 0.446 65 W N 0.509 121.957 121.300 0.247 0.000 2.302 65 W HA -0.250 4.410 4.660 0.000 0.000 0.320 65 W C 2.004 178.517 176.519 -0.010 0.000 1.241 65 W CA 2.330 59.755 57.345 0.133 0.000 1.264 65 W CB -0.423 29.102 29.460 0.108 0.000 1.154 65 W HN 0.294 nan 8.180 nan 0.000 0.483 66 L N 0.269 121.745 121.223 0.421 0.000 2.042 66 L HA -0.296 4.044 4.340 0.000 0.000 0.210 66 L C 2.100 178.970 176.870 0.000 0.000 1.076 66 L CA 1.905 56.876 54.840 0.218 0.000 0.749 66 L CB -1.063 41.154 42.059 0.264 0.000 0.893 66 L HN 0.086 nan 8.230 nan 0.000 0.432 67 N N -0.231 118.480 118.700 0.018 0.000 2.120 67 N HA -0.140 4.600 4.740 0.000 0.000 0.188 67 N C 1.847 177.209 175.510 -0.246 0.000 1.024 67 N CA 1.382 54.382 53.050 -0.083 0.000 0.852 67 N CB -0.188 38.330 38.487 0.052 0.000 1.003 67 N HN 0.314 nan 8.380 nan 0.000 0.424 68 A N 0.032 122.607 122.820 -0.408 0.000 1.865 68 A HA -0.222 4.099 4.320 0.000 0.000 0.217 68 A C 2.069 179.309 177.584 -0.573 0.000 1.191 68 A CA 1.462 53.066 52.037 -0.721 0.000 0.623 68 A CB -1.342 16.684 19.000 -1.624 0.000 0.826 68 A HN 0.492 nan 8.150 nan 0.000 0.444 69 Y N -0.625 119.191 120.300 -0.807 0.000 2.139 69 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 69 Y C 1.929 177.632 175.900 -0.328 0.000 1.179 69 Y CA 2.300 59.990 58.100 -0.683 0.000 1.161 69 Y CB -0.404 37.494 38.460 -0.937 0.000 0.970 69 Y HN 0.324 nan 8.280 nan 0.000 0.511 70 F N -2.137 117.679 119.950 -0.222 0.000 2.220 70 F HA -0.081 4.447 4.527 0.000 0.000 0.290 70 F C 1.853 177.644 175.800 -0.016 0.000 1.080 70 F CA 0.859 58.734 58.000 -0.209 0.000 1.318 70 F CB -0.116 38.667 39.000 -0.361 0.000 1.063 70 F HN 0.064 nan 8.300 nan 0.000 0.498 71 H N -1.276 117.887 119.070 0.154 0.000 2.652 71 H HA 0.253 4.809 4.556 0.000 0.000 0.274 71 H C 0.343 175.651 175.328 -0.033 0.000 1.021 71 H CA 0.234 56.323 56.048 0.068 0.000 1.187 71 H CB 0.270 30.072 29.762 0.066 0.000 1.505 71 H HN 0.328 nan 8.280 nan 0.000 0.530 72 Q N 0.068 119.829 119.800 -0.064 0.000 2.155 72 Q HA 0.152 4.492 4.340 0.000 0.000 0.278 72 Q C -2.191 173.626 176.000 -0.305 0.000 0.851 72 Q CA -1.230 54.478 55.803 -0.158 0.000 1.052 72 Q CB 0.912 29.550 28.738 -0.167 0.000 1.307 72 Q HN 0.088 nan 8.270 nan 0.000 0.403 73 P HA -0.290 nan 4.420 nan 0.000 0.219 73 P C 1.081 178.039 177.300 -0.570 0.000 1.149 73 P CA 1.546 64.314 63.100 -0.554 0.000 0.835 73 P CB 0.143 31.502 31.700 -0.567 0.000 0.778 74 E N -0.052 119.926 120.200 -0.371 0.000 2.077 74 E HA -0.150 4.200 4.350 0.000 0.000 0.193 74 E C 1.528 177.989 176.600 -0.232 0.000 0.989 74 E CA 1.798 58.027 56.400 -0.286 0.000 0.800 74 E CB -1.246 28.349 29.700 -0.175 0.000 0.746 74 E HN 0.229 nan 8.360 nan 0.000 0.452 75 A N 0.668 123.369 122.820 -0.198 0.000 2.415 75 A HA 0.238 4.558 4.320 0.000 0.000 0.248 75 A C 1.725 179.224 177.584 -0.141 0.000 1.299 75 A CA -0.297 51.687 52.037 -0.089 0.000 0.899 75 A CB -0.489 18.552 19.000 0.068 0.000 0.997 75 A HN 0.173 nan 8.150 nan 0.000 0.506 76 I N 0.229 120.603 120.570 -0.327 0.000 2.423 76 I HA -0.180 3.990 4.170 0.000 0.000 0.254 76 I C 1.654 177.723 176.117 -0.079 0.000 1.151 76 I CA 1.526 62.593 61.300 -0.389 0.000 1.421 76 I CB -0.047 37.693 38.000 -0.432 0.000 1.079 76 I HN 0.358 nan 8.210 nan 0.000 0.431 77 E N 0.371 120.568 120.200 -0.006 0.000 2.478 77 E HA -0.133 4.217 4.350 0.000 0.000 0.198 77 E C 1.707 178.395 176.600 0.146 0.000 1.046 77 E CA 0.428 56.883 56.400 0.092 0.000 0.870 77 E CB -0.058 29.673 29.700 0.051 0.000 0.818 77 E HN 0.615 nan 8.360 nan 0.000 0.527 78 E N -0.018 120.302 120.200 0.201 0.000 2.102 78 E HA 0.001 4.351 4.350 0.000 0.000 0.190 78 E C 0.312 177.105 176.600 0.321 0.000 0.971 78 E CA 0.197 56.749 56.400 0.252 0.000 0.821 78 E CB -0.105 29.768 29.700 0.289 0.000 0.777 78 E HN 0.118 nan 8.360 nan 0.000 0.460 79 F N 2.575 122.555 119.950 0.050 0.000 2.504 79 F HA 0.210 4.737 4.527 0.000 0.000 0.369 79 F C -1.781 174.173 175.800 0.257 0.000 1.082 79 F CA -3.098 54.979 58.000 0.129 0.000 1.216 79 F CB -0.391 38.657 39.000 0.081 0.000 1.108 79 F HN -0.211 nan 8.300 nan 0.000 0.554 80 P HA 0.071 nan 4.420 nan 0.000 0.268 80 P C -0.748 176.688 177.300 0.227 0.000 1.204 80 P CA -0.191 63.031 63.100 0.203 0.000 0.768 80 P CB 0.426 32.183 31.700 0.096 0.000 0.842 81 V N 5.651 125.628 119.914 0.106 0.000 2.555 81 V HA 0.197 4.317 4.120 0.000 0.000 0.286 81 V C -1.389 174.655 176.094 -0.082 0.000 1.044 81 V CA -1.380 60.874 62.300 -0.077 0.000 1.026 81 V CB 0.052 31.803 31.823 -0.121 0.000 0.981 81 V HN 0.621 nan 8.190 nan 0.000 0.480 82 P HA 0.255 nan 4.420 nan 0.000 0.272 82 P C -0.484 176.756 177.300 -0.101 0.000 1.230 82 P CA -0.277 62.775 63.100 -0.079 0.000 0.788 82 P CB 0.820 32.475 31.700 -0.075 0.000 0.949 83 A N 2.550 125.334 122.820 -0.060 0.000 2.401 83 A HA 0.405 4.725 4.320 0.000 0.000 0.259 83 A C 0.300 177.840 177.584 -0.074 0.000 1.103 83 A CA -0.540 51.463 52.037 -0.056 0.000 0.789 83 A CB -0.386 18.606 19.000 -0.013 0.000 1.035 83 A HN 0.504 nan 8.150 nan 0.000 0.491 84 L N 2.811 123.951 121.223 -0.139 0.000 2.289 84 L HA 0.313 4.653 4.340 0.000 0.000 0.285 84 L C 0.956 177.827 176.870 0.002 0.000 1.049 84 L CA -0.288 54.434 54.840 -0.195 0.000 0.804 84 L CB 1.037 42.627 42.059 -0.780 0.000 1.195 84 L HN 0.944 nan 8.230 nan 0.000 0.428 85 H N 2.566 121.578 119.070 -0.097 0.000 2.785 85 H HA 0.077 4.634 4.556 0.000 0.000 0.268 85 H C -0.094 174.996 175.328 -0.397 0.000 1.153 85 H CA -0.385 55.544 56.048 -0.199 0.000 1.111 85 H CB 0.589 30.189 29.762 -0.270 0.000 1.633 85 H HN 0.577 nan 8.280 nan 0.000 0.576 86 H N 3.414 122.357 119.070 -0.212 0.000 2.764 86 H HA 0.049 4.605 4.556 0.000 0.000 0.341 86 H C -1.512 173.691 175.328 -0.208 0.000 1.072 86 H CA -1.395 54.557 56.048 -0.161 0.000 1.444 86 H CB 1.702 31.475 29.762 0.019 0.000 1.458 86 H HN 0.166 nan 8.280 nan 0.000 0.572 87 P HA -0.263 nan 4.420 nan 0.000 0.219 87 P C 1.611 178.823 177.300 -0.148 0.000 1.153 87 P CA 1.367 64.344 63.100 -0.205 0.000 0.865 87 P CB 0.057 31.611 31.700 -0.244 0.000 0.788 88 V N -1.272 118.596 119.914 -0.076 0.000 2.568 88 V HA -0.215 3.905 4.120 0.000 0.000 0.253 88 V C 2.069 177.774 176.094 -0.649 0.000 1.072 88 V CA 1.719 63.754 62.300 -0.442 0.000 1.084 88 V CB -1.245 30.108 31.823 -0.783 0.000 0.676 88 V HN -0.053 nan 8.190 nan 0.000 0.469 89 F N -0.728 119.093 119.950 -0.216 0.000 2.619 89 F HA 0.101 4.628 4.527 0.000 0.000 0.293 89 F C 2.427 178.116 175.800 -0.185 0.000 1.119 89 F CA 0.625 58.420 58.000 -0.341 0.000 1.445 89 F CB -0.107 38.755 39.000 -0.230 0.000 1.119 89 F HN 0.120 nan 8.300 nan 0.000 0.573 90 Q N 0.681 120.465 119.800 -0.027 0.000 2.046 90 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 90 Q C 0.522 176.524 176.000 0.003 0.000 0.975 90 Q CA 1.034 56.824 55.803 -0.022 0.000 0.836 90 Q CB -0.038 28.635 28.738 -0.108 0.000 0.896 90 Q HN 0.474 nan 8.270 nan 0.000 0.428 91 Q N 0.415 120.188 119.800 -0.045 0.000 2.309 91 Q HA 0.413 4.753 4.340 0.000 0.000 0.264 91 Q C -0.923 175.051 176.000 -0.044 0.000 1.008 91 Q CA -0.833 54.957 55.803 -0.023 0.000 0.853 91 Q CB 1.633 30.352 28.738 -0.032 0.000 1.314 91 Q HN -0.200 nan 8.270 nan 0.000 0.448 92 E N 1.674 121.881 120.200 0.012 0.000 2.422 92 E HA 0.294 4.644 4.350 0.000 0.000 0.260 92 E C -1.108 175.483 176.600 -0.015 0.000 1.108 92 E CA 0.636 57.047 56.400 0.018 0.000 0.943 92 E CB 0.675 30.428 29.700 0.088 0.000 0.961 92 E HN 0.809 nan 8.360 nan 0.000 0.443 93 S N 2.144 117.838 115.700 -0.010 0.000 2.683 93 S HA 0.098 4.568 4.470 0.000 0.000 0.278 93 S C 0.138 174.776 174.600 0.064 0.000 1.059 93 S CA -0.376 57.835 58.200 0.018 0.000 0.847 93 S CB -0.378 62.801 63.200 -0.035 0.000 1.078 93 S HN 0.426 nan 8.310 nan 0.000 0.456 94 F N 2.550 122.480 119.950 -0.034 0.000 2.043 94 F HA -0.104 4.423 4.527 0.000 0.000 0.297 94 F C 2.515 178.291 175.800 -0.041 0.000 1.118 94 F CA 2.970 60.959 58.000 -0.018 0.000 1.202 94 F CB -1.302 37.688 39.000 -0.017 0.000 0.965 94 F HN 0.809 nan 8.300 nan 0.000 0.482 95 T N 0.614 115.120 114.554 -0.081 0.000 2.680 95 T HA -0.335 4.015 4.350 0.000 0.000 0.268 95 T C 2.112 176.629 174.700 -0.305 0.000 1.033 95 T CA 2.046 64.014 62.100 -0.221 0.000 1.152 95 T CB -0.462 68.317 68.868 -0.149 0.000 0.859 95 T HN 0.319 nan 8.240 nan 0.000 0.452 96 R N 0.545 120.862 120.500 -0.306 0.000 2.075 96 R HA -0.057 4.283 4.340 0.000 0.000 0.232 96 R C 2.603 178.710 176.300 -0.323 0.000 1.126 96 R CA 1.278 57.096 56.100 -0.470 0.000 0.963 96 R CB -0.130 29.838 30.300 -0.555 0.000 0.858 96 R HN 0.486 nan 8.270 nan 0.000 0.435 97 Q N -0.278 119.448 119.800 -0.123 0.000 2.061 97 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 97 Q C 2.169 178.153 176.000 -0.027 0.000 0.984 97 Q CA 2.054 57.891 55.803 0.056 0.000 0.846 97 Q CB -0.078 28.676 28.738 0.027 0.000 0.902 97 Q HN 0.187 nan 8.270 nan 0.000 0.421 98 V N 1.258 121.010 119.914 -0.270 0.000 2.214 98 V HA -0.314 3.806 4.120 0.000 0.000 0.245 98 V C 2.283 178.323 176.094 -0.091 0.000 1.047 98 V CA 1.920 64.062 62.300 -0.263 0.000 0.998 98 V CB -0.745 30.808 31.823 -0.450 0.000 0.633 98 V HN 0.381 nan 8.190 nan 0.000 0.446 99 L N -1.655 119.505 121.223 -0.105 0.000 2.089 99 L HA -0.265 4.075 4.340 0.000 0.000 0.213 99 L C 2.535 179.476 176.870 0.117 0.000 1.079 99 L CA 1.926 56.758 54.840 -0.012 0.000 0.758 99 L CB -0.599 41.449 42.059 -0.017 0.000 0.891 99 L HN 0.455 nan 8.230 nan 0.000 0.433 100 W N 0.689 122.003 121.300 0.023 0.000 2.380 100 W HA -0.168 4.492 4.660 0.000 0.000 0.317 100 W C 2.694 179.194 176.519 -0.032 0.000 1.196 100 W CA 1.027 58.367 57.345 -0.009 0.000 1.307 100 W CB -0.864 28.597 29.460 0.002 0.000 1.157 100 W HN 0.037 nan 8.180 nan 0.000 0.483 101 K N 0.434 120.966 120.400 0.220 0.000 2.015 101 K HA -0.248 4.072 4.320 0.000 0.000 0.216 101 K C 2.067 178.704 176.600 0.061 0.000 1.052 101 K CA 1.850 58.195 56.287 0.097 0.000 0.937 101 K CB -1.306 31.227 32.500 0.055 0.000 0.719 101 K HN -0.010 nan 8.250 nan 0.000 0.446 102 L N 0.584 121.832 121.223 0.042 0.000 1.997 102 L HA -0.184 4.156 4.340 0.000 0.000 0.216 102 L C 2.105 178.993 176.870 0.031 0.000 1.074 102 L CA 1.895 56.745 54.840 0.017 0.000 0.763 102 L CB -1.052 41.006 42.059 -0.003 0.000 0.890 102 L HN 0.382 nan 8.230 nan 0.000 0.434 103 L N -0.348 120.907 121.223 0.053 0.000 2.012 103 L HA -0.228 4.112 4.340 0.000 0.000 0.210 103 L C 2.461 179.360 176.870 0.047 0.000 1.073 103 L CA 1.998 56.864 54.840 0.044 0.000 0.748 103 L CB -0.746 41.338 42.059 0.041 0.000 0.891 103 L HN 0.332 nan 8.230 nan 0.000 0.431 104 K N -1.117 119.312 120.400 0.047 0.000 2.025 104 K HA -0.096 4.224 4.320 0.000 0.000 0.207 104 K C 1.807 178.427 176.600 0.033 0.000 1.049 104 K CA 1.710 58.013 56.287 0.027 0.000 0.933 104 K CB -0.367 32.136 32.500 0.005 0.000 0.714 104 K HN 0.286 nan 8.250 nan 0.000 0.438 105 V N 1.327 121.261 119.914 0.032 0.000 2.284 105 V HA -0.086 4.034 4.120 0.000 0.000 0.236 105 V C 1.192 177.306 176.094 0.034 0.000 1.044 105 V CA 0.495 62.813 62.300 0.029 0.000 1.019 105 V CB -0.205 31.630 31.823 0.021 0.000 0.657 105 V HN 0.001 nan 8.190 nan 0.000 0.465 106 V N 3.205 123.131 119.914 0.021 0.000 2.459 106 V HA -0.034 4.086 4.120 0.000 0.000 0.255 106 V C 0.692 176.813 176.094 0.046 0.000 1.015 106 V CA 0.579 62.886 62.300 0.013 0.000 1.163 106 V CB -1.643 30.162 31.823 -0.029 0.000 1.109 106 V HN 0.416 nan 8.190 nan 0.000 0.473 107 K N 3.188 123.635 120.400 0.079 0.000 2.440 107 K HA 0.381 4.701 4.320 0.000 0.000 0.252 107 K C 0.238 176.947 176.600 0.181 0.000 1.044 107 K CA -0.739 55.637 56.287 0.147 0.000 0.962 107 K CB 0.528 33.117 32.500 0.149 0.000 1.269 107 K HN 0.398 nan 8.250 nan 0.000 0.505 108 F N 0.586 120.601 119.950 0.108 0.000 2.628 108 F HA 0.003 4.530 4.527 0.000 0.000 0.362 108 F C 1.440 177.283 175.800 0.072 0.000 1.148 108 F CA 1.938 60.005 58.000 0.112 0.000 1.352 108 F CB 0.223 39.263 39.000 0.067 0.000 1.081 108 F HN 0.810 nan 8.300 nan 0.000 0.605 109 G N 2.934 111.501 108.800 -0.389 0.000 2.284 109 G HA2 -0.336 3.624 3.960 0.000 0.000 0.268 109 G HA3 -0.336 3.624 3.960 0.000 0.000 0.268 109 G C 0.331 175.304 174.900 0.122 0.000 0.980 109 G CA 0.703 45.722 45.100 -0.134 0.000 0.631 109 G HN 0.682 nan 8.290 nan 0.000 0.548 110 E N -0.628 119.611 120.200 0.065 0.000 2.359 110 E HA 0.648 4.998 4.350 0.000 0.000 0.255 110 E C 0.346 176.946 176.600 -0.000 0.000 1.191 110 E CA -0.150 56.281 56.400 0.052 0.000 0.952 110 E CB 1.850 31.570 29.700 0.033 0.000 1.152 110 E HN 0.956 nan 8.360 nan 0.000 0.496 111 V N -1.875 118.011 119.914 -0.046 0.000 3.178 111 V HA 0.724 4.844 4.120 0.000 0.000 0.302 111 V C -1.028 175.012 176.094 -0.090 0.000 1.262 111 V CA -0.922 61.321 62.300 -0.095 0.000 1.030 111 V CB 1.762 33.507 31.823 -0.130 0.000 1.074 111 V HN 0.745 nan 8.190 nan 0.000 0.438 112 I N 1.707 122.209 120.570 -0.114 0.000 3.006 112 I HA 0.751 4.922 4.170 0.000 0.000 0.306 112 I C -0.102 175.932 176.117 -0.138 0.000 1.250 112 I CA -0.156 61.086 61.300 -0.097 0.000 0.996 112 I CB 2.540 40.495 38.000 -0.076 0.000 1.261 112 I HN 1.210 nan 8.210 nan 0.000 0.442 113 S N 3.906 119.549 115.700 -0.094 0.000 2.616 113 S HA 0.339 4.809 4.470 0.000 0.000 0.277 113 S C 0.792 175.350 174.600 -0.070 0.000 1.234 113 S CA -0.241 57.900 58.200 -0.098 0.000 1.028 113 S CB 1.063 64.260 63.200 -0.004 0.000 0.988 113 S HN 0.614 nan 8.310 nan 0.000 0.522 114 Y N 1.123 121.436 120.300 0.022 0.000 2.002 114 Y HA -0.268 4.282 4.550 0.000 0.000 0.268 114 Y C 2.965 178.890 175.900 0.041 0.000 1.177 114 Y CA 2.448 60.567 58.100 0.031 0.000 1.111 114 Y CB -0.808 37.674 38.460 0.036 0.000 0.952 114 Y HN 0.866 nan 8.280 nan 0.000 0.491 115 Q N 0.190 120.119 119.800 0.215 0.000 2.152 115 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 115 Q C 2.055 178.114 176.000 0.099 0.000 0.985 115 Q CA 2.032 57.918 55.803 0.138 0.000 0.863 115 Q CB -0.179 28.621 28.738 0.103 0.000 0.904 115 Q HN 0.640 nan 8.270 nan 0.000 0.422 116 Q N -0.082 119.759 119.800 0.068 0.000 2.084 116 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 116 Q C 2.218 178.246 176.000 0.046 0.000 0.978 116 Q CA 1.336 57.165 55.803 0.043 0.000 0.844 116 Q CB -0.150 28.597 28.738 0.015 0.000 0.898 116 Q HN 0.342 nan 8.270 nan 0.000 0.426 117 L N 0.838 122.086 121.223 0.042 0.000 2.017 117 L HA -0.119 4.221 4.340 0.000 0.000 0.208 117 L C 2.208 179.119 176.870 0.068 0.000 1.073 117 L CA 2.060 56.919 54.840 0.033 0.000 0.745 117 L CB -0.993 41.072 42.059 0.010 0.000 0.894 117 L HN 0.131 nan 8.230 nan 0.000 0.432 118 A N -0.182 122.715 122.820 0.127 0.000 1.869 118 A HA -0.268 4.052 4.320 0.000 0.000 0.218 118 A C 2.481 180.185 177.584 0.200 0.000 1.203 118 A CA 2.764 54.937 52.037 0.227 0.000 0.638 118 A CB -1.494 17.652 19.000 0.244 0.000 0.831 118 A HN 0.618 nan 8.150 nan 0.000 0.450 119 A N -0.839 122.060 122.820 0.132 0.000 1.865 119 A HA -0.107 4.213 4.320 0.000 0.000 0.217 119 A C 2.142 179.783 177.584 0.095 0.000 1.191 119 A CA 1.910 54.009 52.037 0.103 0.000 0.623 119 A CB -0.826 18.216 19.000 0.071 0.000 0.826 119 A HN 0.853 nan 8.150 nan 0.000 0.444 120 L N -0.345 120.922 121.223 0.073 0.000 2.137 120 L HA -0.195 4.145 4.340 0.000 0.000 0.213 120 L C 2.507 179.415 176.870 0.062 0.000 1.085 120 L CA 2.208 57.081 54.840 0.055 0.000 0.760 120 L CB -0.478 41.603 42.059 0.036 0.000 0.893 120 L HN 0.375 nan 8.230 nan 0.000 0.434 121 A N -2.318 120.548 122.820 0.077 0.000 2.123 121 A HA 0.435 4.755 4.320 0.000 0.000 0.214 121 A C 1.893 179.567 177.584 0.150 0.000 1.152 121 A CA 1.055 53.134 52.037 0.071 0.000 0.728 121 A CB -0.302 18.665 19.000 -0.055 0.000 0.814 121 A HN 0.655 nan 8.150 nan 0.000 0.464 122 G N -0.963 107.938 108.800 0.167 0.000 3.638 122 G HA2 -0.170 3.790 3.960 0.000 0.000 0.196 122 G HA3 -0.170 3.790 3.960 0.000 0.000 0.196 122 G C -0.003 174.985 174.900 0.146 0.000 1.315 122 G CA 0.082 45.273 45.100 0.151 0.000 0.944 122 G HN 0.443 nan 8.290 nan 0.000 0.434 123 N N 2.533 121.365 118.700 0.221 0.000 2.462 123 N HA 0.418 5.158 4.740 0.000 0.000 0.242 123 N C -1.140 174.444 175.510 0.123 0.000 1.010 123 N CA -1.733 51.381 53.050 0.106 0.000 0.939 123 N CB 2.359 40.808 38.487 -0.063 0.000 1.127 123 N HN 0.196 nan 8.380 nan 0.000 0.509 124 P HA -0.027 nan 4.420 nan 0.000 0.229 124 P C 0.165 177.498 177.300 0.054 0.000 1.160 124 P CA 0.881 64.025 63.100 0.074 0.000 0.777 124 P CB 0.498 32.230 31.700 0.052 0.000 0.814 125 K N -0.108 120.304 120.400 0.020 0.000 2.417 125 K HA 0.282 4.602 4.320 0.000 0.000 0.196 125 K C 1.202 177.791 176.600 -0.018 0.000 1.023 125 K CA 0.057 56.343 56.287 -0.001 0.000 1.122 125 K CB 0.233 32.720 32.500 -0.022 0.000 0.850 125 K HN 0.001 nan 8.250 nan 0.000 0.521 126 A N 0.809 123.627 122.820 -0.003 0.000 2.842 126 A HA 0.415 4.735 4.320 0.000 0.000 0.298 126 A C 1.591 179.246 177.584 0.118 0.000 1.293 126 A CA -0.006 52.016 52.037 -0.024 0.000 0.959 126 A CB -0.206 18.636 19.000 -0.264 0.000 1.119 126 A HN 0.232 nan 8.150 nan 0.000 0.564 127 A N 0.744 123.622 122.820 0.096 0.000 1.917 127 A HA -0.219 4.101 4.320 0.000 0.000 0.219 127 A C 2.159 179.783 177.584 0.066 0.000 1.182 127 A CA 1.859 53.970 52.037 0.122 0.000 0.633 127 A CB -0.407 18.650 19.000 0.094 0.000 0.819 127 A HN 0.604 nan 8.150 nan 0.000 0.448 128 R N -0.622 119.878 120.500 0.001 0.000 2.075 128 R HA -0.060 4.280 4.340 0.000 0.000 0.232 128 R C 2.338 178.622 176.300 -0.027 0.000 1.126 128 R CA 1.359 57.419 56.100 -0.066 0.000 0.963 128 R CB -0.405 29.860 30.300 -0.059 0.000 0.858 128 R HN 0.456 nan 8.270 nan 0.000 0.435 129 A N 0.253 123.104 122.820 0.053 0.000 1.902 129 A HA -0.123 4.197 4.320 0.000 0.000 0.217 129 A C 2.224 179.925 177.584 0.195 0.000 1.181 129 A CA 1.678 53.792 52.037 0.129 0.000 0.623 129 A CB -0.641 18.462 19.000 0.172 0.000 0.818 129 A HN 0.223 nan 8.150 nan 0.000 0.443 130 V N 0.129 120.199 119.914 0.259 0.000 2.380 130 V HA -0.253 3.868 4.120 0.000 0.000 0.251 130 V C 2.760 178.953 176.094 0.165 0.000 1.063 130 V CA 1.954 64.374 62.300 0.200 0.000 1.055 130 V CB -1.581 30.393 31.823 0.253 0.000 0.657 130 V HN 0.635 nan 8.190 nan 0.000 0.455 131 G N 0.035 108.860 108.800 0.041 0.000 2.440 131 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 131 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 131 G C 1.596 176.485 174.900 -0.017 0.000 1.154 131 G CA 0.963 45.998 45.100 -0.108 0.000 0.767 131 G HN 0.590 nan 8.290 nan 0.000 0.552 132 G N 1.099 109.889 108.800 -0.016 0.000 2.404 132 G HA2 0.066 4.027 3.960 0.000 0.000 0.215 132 G HA3 0.066 4.027 3.960 0.000 0.000 0.215 132 G C 2.089 176.978 174.900 -0.020 0.000 1.174 132 G CA 1.457 46.546 45.100 -0.018 0.000 0.780 132 G HN 0.642 nan 8.290 nan 0.000 0.537 133 A N 0.448 123.267 122.820 -0.002 0.000 1.986 133 A HA -0.100 4.220 4.320 0.000 0.000 0.220 133 A C 2.408 179.957 177.584 -0.058 0.000 1.171 133 A CA 2.118 54.123 52.037 -0.053 0.000 0.640 133 A CB -0.325 18.624 19.000 -0.085 0.000 0.811 133 A HN 0.326 nan 8.150 nan 0.000 0.451 134 M N -0.907 118.693 119.600 -0.000 0.000 2.156 134 M HA -0.063 4.417 4.480 0.000 0.000 0.264 134 M C 2.217 178.474 176.300 -0.073 0.000 1.067 134 M CA 1.776 57.078 55.300 0.003 0.000 1.131 134 M CB -1.202 31.475 32.600 0.128 0.000 1.368 134 M HN 0.681 nan 8.290 nan 0.000 0.416 135 R N 0.310 120.767 120.500 -0.071 0.000 2.081 135 R HA -0.107 4.233 4.340 0.000 0.000 0.235 135 R C 1.982 178.211 176.300 -0.119 0.000 1.131 135 R CA 1.865 57.900 56.100 -0.108 0.000 0.960 135 R CB -0.615 29.639 30.300 -0.078 0.000 0.856 135 R HN 0.390 nan 8.270 nan 0.000 0.436 136 G N 0.812 109.544 108.800 -0.114 0.000 2.650 136 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 136 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 136 G C 0.349 175.132 174.900 -0.196 0.000 1.136 136 G CA -0.161 44.852 45.100 -0.145 0.000 0.789 136 G HN 0.379 nan 8.290 nan 0.000 0.536 137 N N 1.618 120.217 118.700 -0.167 0.000 2.365 137 N HA 0.030 4.770 4.740 0.000 0.000 0.265 137 N C -0.808 174.604 175.510 -0.163 0.000 1.288 137 N CA -1.300 51.653 53.050 -0.161 0.000 0.869 137 N CB 1.412 39.847 38.487 -0.086 0.000 1.071 137 N HN 0.056 nan 8.380 nan 0.000 0.480 138 P HA 0.002 nan 4.420 nan 0.000 0.239 138 P C -0.261 177.012 177.300 -0.045 0.000 1.188 138 P CA 0.468 63.465 63.100 -0.171 0.000 0.794 138 P CB 0.294 31.737 31.700 -0.427 0.000 0.937 139 V N -3.089 116.809 119.914 -0.027 0.000 2.313 139 V HA 0.498 4.618 4.120 0.000 0.000 0.262 139 V C -3.125 172.948 176.094 -0.035 0.000 1.011 139 V CA -2.979 59.311 62.300 -0.017 0.000 0.858 139 V CB 0.662 32.472 31.823 -0.020 0.000 1.104 139 V HN -0.182 nan 8.190 nan 0.000 0.456 140 P HA 0.494 nan 4.420 nan 0.000 0.273 140 P C 1.191 178.476 177.300 -0.025 0.000 1.250 140 P CA 0.131 63.244 63.100 0.022 0.000 0.793 140 P CB 0.781 32.520 31.700 0.065 0.000 1.011 141 I N -3.368 117.190 120.570 -0.019 0.000 4.270 141 I HA -0.376 3.794 4.170 0.000 0.000 0.084 141 I C 1.458 177.500 176.117 -0.126 0.000 0.554 141 I CA 1.223 62.410 61.300 -0.190 0.000 1.128 141 I CB -1.466 36.348 38.000 -0.309 0.000 1.004 141 I HN 0.298 nan 8.210 nan 0.000 0.177 142 L N 1.408 122.485 121.223 -0.243 0.000 2.007 142 L HA 0.206 4.546 4.340 0.000 0.000 0.205 142 L C 1.143 177.836 176.870 -0.296 0.000 1.073 142 L CA 2.032 56.500 54.840 -0.620 0.000 0.744 142 L CB -0.089 41.604 42.059 -0.610 0.000 0.898 142 L HN 0.238 nan 8.230 nan 0.000 0.435 143 I N 2.891 123.377 120.570 -0.140 0.000 2.287 143 I HA 0.185 4.355 4.170 0.000 0.000 0.290 143 I C -1.872 174.276 176.117 0.053 0.000 1.069 143 I CA -1.709 59.567 61.300 -0.040 0.000 1.237 143 I CB 0.871 38.861 38.000 -0.015 0.000 1.418 143 I HN 0.149 nan 8.210 nan 0.000 0.481 144 P HA -0.065 nan 4.420 nan 0.000 0.248 144 P C 0.935 178.237 177.300 0.004 0.000 1.550 144 P CA 0.023 63.185 63.100 0.103 0.000 1.252 144 P CB -0.451 31.200 31.700 -0.082 0.000 1.869 145 C N 0.118 119.522 119.300 0.173 0.000 2.576 145 C HA 0.072 4.533 4.460 0.000 0.000 0.267 145 C C 2.243 177.361 174.990 0.215 0.000 1.364 145 C CA -0.176 58.914 59.018 0.121 0.000 1.723 145 C CB -2.046 25.756 27.740 0.103 0.000 1.778 145 C HN 0.525 nan 8.230 nan 0.000 0.572 146 H N 1.083 120.257 119.070 0.173 0.000 2.497 146 H HA 0.151 4.707 4.556 0.000 0.000 0.282 146 H C 1.618 176.973 175.328 0.045 0.000 1.003 146 H CA 0.552 56.685 56.048 0.142 0.000 1.307 146 H CB -0.584 29.219 29.762 0.069 0.000 1.437 146 H HN 0.443 nan 8.280 nan 0.000 0.544 147 R N 1.161 121.349 120.500 -0.520 0.000 2.323 147 R HA 0.170 4.510 4.340 0.000 0.000 0.198 147 R C -0.110 176.060 176.300 -0.217 0.000 0.988 147 R CA -0.014 55.871 56.100 -0.359 0.000 1.041 147 R CB 0.462 30.518 30.300 -0.406 0.000 0.926 147 R HN 0.035 nan 8.270 nan 0.000 0.476 148 V N 2.513 122.303 119.914 -0.206 0.000 2.333 148 V HA 0.188 4.308 4.120 0.000 0.000 0.274 148 V C 0.370 176.210 176.094 -0.424 0.000 1.028 148 V CA -0.582 61.522 62.300 -0.327 0.000 0.851 148 V CB 1.096 32.693 31.823 -0.377 0.000 1.000 148 V HN -0.049 nan 8.190 nan 0.000 0.456 149 V N 2.168 121.861 119.914 -0.368 0.000 3.229 149 V HA 0.631 4.751 4.120 0.000 0.000 0.310 149 V C 0.257 176.232 176.094 -0.198 0.000 1.206 149 V CA -1.009 61.149 62.300 -0.237 0.000 1.051 149 V CB 1.540 33.298 31.823 -0.109 0.000 1.183 149 V HN 0.683 nan 8.190 nan 0.000 0.466 150 C N 0.480 119.794 119.300 0.024 0.000 2.605 150 C HA 0.343 4.803 4.460 0.000 0.000 0.404 150 C C 2.353 177.384 174.990 0.068 0.000 1.284 150 C CA 0.552 59.656 59.018 0.144 0.000 2.199 150 C CB 0.714 28.547 27.740 0.156 0.000 2.647 150 C HN 1.054 nan 8.230 nan 0.000 0.604 151 S N 1.113 116.871 115.700 0.096 0.000 2.440 151 S HA -0.120 4.350 4.470 0.000 0.000 0.238 151 S C 1.663 176.285 174.600 0.036 0.000 1.010 151 S CA 1.638 59.871 58.200 0.055 0.000 0.972 151 S CB -0.197 63.043 63.200 0.066 0.000 0.774 151 S HN 0.969 nan 8.310 nan 0.000 0.501 152 S N -0.010 115.717 115.700 0.045 0.000 2.667 152 S HA 0.436 4.906 4.470 0.000 0.000 0.251 152 S C 1.420 176.033 174.600 0.021 0.000 1.075 152 S CA 0.410 58.629 58.200 0.031 0.000 1.130 152 S CB -0.306 62.917 63.200 0.038 0.000 0.795 152 S HN 0.621 nan 8.310 nan 0.000 0.462 153 G N 1.313 110.118 108.800 0.009 0.000 2.542 153 G HA2 -0.375 3.586 3.960 0.000 0.000 0.251 153 G HA3 -0.375 3.586 3.960 0.000 0.000 0.251 153 G C 0.570 175.470 174.900 0.001 0.000 1.016 153 G CA 0.285 45.380 45.100 -0.008 0.000 0.646 153 G HN 1.632 nan 8.290 nan 0.000 0.553 154 A N 0.084 122.918 122.820 0.023 0.000 2.566 154 A HA 0.495 4.815 4.320 0.000 0.000 0.245 154 A C 1.704 179.315 177.584 0.045 0.000 1.056 154 A CA 0.695 52.753 52.037 0.035 0.000 0.757 154 A CB 0.556 19.586 19.000 0.050 0.000 0.979 154 A HN 1.104 nan 8.150 nan 0.000 0.508 155 V N 3.457 123.394 119.914 0.038 0.000 2.511 155 V HA -0.160 3.960 4.120 0.000 0.000 0.257 155 V C 1.888 178.034 176.094 0.088 0.000 1.088 155 V CA 2.238 64.565 62.300 0.044 0.000 1.098 155 V CB -2.131 29.720 31.823 0.046 0.000 0.674 155 V HN 2.112 nan 8.190 nan 0.000 0.470 156 G N -0.497 108.376 108.800 0.122 0.000 2.584 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.229 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.229 156 G C -0.237 174.778 174.900 0.192 0.000 1.320 156 G CA 0.239 45.460 45.100 0.203 0.000 0.891 156 G HN 0.573 nan 8.290 nan 0.000 0.573 157 N N -1.754 117.095 118.700 0.247 0.000 2.752 157 N HA 0.779 5.519 4.740 0.000 0.000 0.316 157 N C -0.825 174.886 175.510 0.336 0.000 1.343 157 N CA 0.110 53.292 53.050 0.220 0.000 0.875 157 N CB 0.954 39.528 38.487 0.145 0.000 1.120 157 N HN 1.253 nan 8.380 nan 0.000 0.562 158 Y N -1.223 119.139 120.300 0.104 0.000 2.469 158 Y HA 0.096 4.646 4.550 0.000 0.000 0.335 158 Y C 0.687 176.626 175.900 0.066 0.000 1.313 158 Y CA -0.176 57.982 58.100 0.096 0.000 1.324 158 Y CB 0.043 38.562 38.460 0.098 0.000 1.321 158 Y HN 0.587 nan 8.280 nan 0.000 0.477 159 S N 1.885 117.361 115.700 -0.373 0.000 2.325 159 S HA -0.005 4.465 4.470 0.000 0.000 0.213 159 S C 1.894 176.449 174.600 -0.076 0.000 1.031 159 S CA 1.050 59.119 58.200 -0.218 0.000 0.984 159 S CB -0.976 62.057 63.200 -0.279 0.000 0.939 159 S HN 1.313 nan 8.310 nan 0.000 0.438 160 G N 1.430 110.140 108.800 -0.150 0.000 2.780 160 G HA2 0.384 4.344 3.960 0.000 0.000 0.205 160 G HA3 0.384 4.344 3.960 0.000 0.000 0.205 160 G C 0.776 175.913 174.900 0.396 0.000 1.158 160 G CA 0.183 45.411 45.100 0.214 0.000 0.812 160 G HN 1.426 nan 8.290 nan 0.000 0.521 161 G N -1.332 107.742 108.800 0.455 0.000 2.907 161 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 161 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 161 G C 0.325 175.402 174.900 0.296 0.000 1.115 161 G CA -0.120 45.167 45.100 0.312 0.000 0.760 161 G HN 0.956 nan 8.290 nan 0.000 0.620 162 L N 1.946 123.288 121.223 0.199 0.000 2.261 162 L HA 0.260 4.600 4.340 0.000 0.000 0.216 162 L C 2.740 179.630 176.870 0.035 0.000 1.114 162 L CA 3.212 58.120 54.840 0.114 0.000 0.777 162 L CB -0.671 41.455 42.059 0.112 0.000 0.910 162 L HN 1.590 nan 8.230 nan 0.000 0.440 163 A N -0.354 122.500 122.820 0.055 0.000 1.841 163 A HA -0.170 4.150 4.320 0.000 0.000 0.216 163 A C 2.204 179.815 177.584 0.044 0.000 1.199 163 A CA 2.587 54.658 52.037 0.056 0.000 0.621 163 A CB -1.311 17.725 19.000 0.061 0.000 0.835 163 A HN 0.314 nan 8.150 nan 0.000 0.445 164 V N 0.561 120.470 119.914 -0.008 0.000 2.287 164 V HA -0.336 3.784 4.120 0.000 0.000 0.248 164 V C 2.508 178.524 176.094 -0.130 0.000 1.053 164 V CA 2.566 64.838 62.300 -0.046 0.000 1.027 164 V CB -0.990 30.786 31.823 -0.078 0.000 0.646 164 V HN 0.695 nan 8.190 nan 0.000 0.447 165 K N 0.265 120.383 120.400 -0.469 0.000 2.034 165 K HA -0.291 4.030 4.320 0.000 0.000 0.214 165 K C 2.185 178.739 176.600 -0.077 0.000 1.051 165 K CA 2.360 58.354 56.287 -0.489 0.000 0.931 165 K CB -0.248 31.933 32.500 -0.532 0.000 0.715 165 K HN 0.609 nan 8.250 nan 0.000 0.446 166 E N -0.900 119.297 120.200 -0.006 0.000 2.153 166 E HA -0.223 4.127 4.350 0.000 0.000 0.194 166 E C 1.698 178.369 176.600 0.118 0.000 0.988 166 E CA 1.270 57.707 56.400 0.062 0.000 0.811 166 E CB -0.184 29.552 29.700 0.060 0.000 0.746 166 E HN 0.514 nan 8.360 nan 0.000 0.466 167 W N 1.234 122.524 121.300 -0.017 0.000 2.381 167 W HA -0.103 4.557 4.660 0.000 0.000 0.301 167 W C 1.753 178.312 176.519 0.067 0.000 1.205 167 W CA 0.930 58.291 57.345 0.026 0.000 1.285 167 W CB -0.013 29.456 29.460 0.016 0.000 1.133 167 W HN -0.045 nan 8.180 nan 0.000 0.521 168 L N 0.086 121.611 121.223 0.503 0.000 2.027 168 L HA -0.248 4.092 4.340 0.000 0.000 0.206 168 L C 2.471 179.466 176.870 0.208 0.000 1.074 168 L CA 1.222 56.304 54.840 0.402 0.000 0.745 168 L CB -1.048 41.034 42.059 0.039 0.000 0.898 168 L HN 0.061 nan 8.230 nan 0.000 0.433 169 L N -0.480 120.842 121.223 0.166 0.000 2.046 169 L HA -0.220 4.120 4.340 0.000 0.000 0.208 169 L C 2.879 179.732 176.870 -0.028 0.000 1.077 169 L CA 1.198 56.116 54.840 0.130 0.000 0.747 169 L CB -0.713 41.444 42.059 0.164 0.000 0.896 169 L HN 0.256 nan 8.230 nan 0.000 0.432 170 A N -0.365 122.409 122.820 -0.075 0.000 1.877 170 A HA -0.323 3.997 4.320 0.000 0.000 0.216 170 A C 2.114 179.520 177.584 -0.297 0.000 1.186 170 A CA 2.026 53.950 52.037 -0.188 0.000 0.620 170 A CB -0.997 17.851 19.000 -0.254 0.000 0.822 170 A HN 0.564 nan 8.150 nan 0.000 0.443 171 H N 0.094 118.869 119.070 -0.490 0.000 2.460 171 H HA -0.061 4.495 4.556 0.000 0.000 0.297 171 H C 1.015 176.186 175.328 -0.261 0.000 1.103 171 H CA 1.783 57.550 56.048 -0.469 0.000 1.292 171 H CB -0.035 29.432 29.762 -0.491 0.000 1.376 171 H HN 0.583 nan 8.280 nan 0.000 0.531 172 E N -0.651 119.349 120.200 -0.334 0.000 2.411 172 E HA 0.179 4.529 4.350 0.000 0.000 0.204 172 E C 0.450 176.652 176.600 -0.664 0.000 1.059 172 E CA 0.207 56.294 56.400 -0.523 0.000 1.112 172 E CB 0.412 29.707 29.700 -0.674 0.000 1.168 172 E HN 0.669 nan 8.360 nan 0.000 0.445 173 G N 2.482 110.986 108.800 -0.492 0.000 2.182 173 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 173 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 173 G C -0.404 174.279 174.900 -0.362 0.000 1.042 173 G CA -0.236 44.619 45.100 -0.409 0.000 0.775 173 G HN 0.372 nan 8.290 nan 0.000 0.501 174 H N -1.057 117.965 119.070 -0.080 0.000 2.924 174 H HA 0.831 5.387 4.556 0.000 0.000 0.333 174 H C 0.234 175.527 175.328 -0.058 0.000 0.979 174 H CA -0.548 55.464 56.048 -0.059 0.000 1.326 174 H CB 2.098 31.830 29.762 -0.051 0.000 1.600 174 H HN 0.418 nan 8.280 nan 0.000 0.520 175 R N 0.000 120.543 120.500 0.072 0.000 2.786 175 R HA 0.000 4.340 4.340 0.000 0.000 0.208 175 R CA 0.000 56.113 56.100 0.022 0.000 0.921 175 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535