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 3lhf_1_A DATA FIRST_RESID 54 DATA SEQUENCE RKVILYARVS SSTQKDDLVN QVKYLEEQVK EYDQVITDIG SGLNMKRKGF DATA SEQUENCE LKLLRMILNN EVSRVVVAYP DRLVRFGFEI LEEVCKAHGC EIVVINXXXK DATA SEQUENCE EEELVEDLVS ILVSFSGKLY GMRSHKYEKV KKCVEELKN 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.309 176.300 0.014 0.000 0.893 54 R CA 0.000 56.108 56.100 0.013 0.000 0.921 54 R CB 0.000 30.308 30.300 0.014 0.000 0.687 55 K N 0.280 120.691 120.400 0.018 0.000 2.444 55 K HA 0.626 4.945 4.320 -0.000 0.000 0.252 55 K C -1.292 175.328 176.600 0.035 0.000 0.993 55 K CA -0.977 55.326 56.287 0.025 0.000 0.847 55 K CB 2.978 35.493 32.500 0.026 0.000 1.340 55 K HN 0.245 nan 8.250 nan 0.000 0.446 56 V N 3.301 123.246 119.914 0.051 0.000 2.384 56 V HA 0.436 4.555 4.120 -0.000 0.000 0.287 56 V C -0.489 175.658 176.094 0.089 0.000 1.020 56 V CA -0.725 61.616 62.300 0.069 0.000 0.850 56 V CB 1.061 32.936 31.823 0.088 0.000 0.987 56 V HN 0.552 nan 8.190 nan 0.000 0.436 57 I N 5.856 126.468 120.570 0.070 0.000 2.433 57 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 57 I C -0.502 175.651 176.117 0.060 0.000 1.001 57 I CA -0.513 60.830 61.300 0.071 0.000 1.119 57 I CB 2.112 40.150 38.000 0.063 0.000 1.289 57 I HN 0.393 nan 8.210 nan 0.000 0.438 58 L N 6.430 127.669 121.223 0.027 0.000 2.264 58 L HA 0.364 4.704 4.340 -0.000 0.000 0.289 58 L C -0.903 175.995 176.870 0.047 0.000 1.044 58 L CA -0.588 54.239 54.840 -0.022 0.000 0.807 58 L CB 0.909 42.862 42.059 -0.177 0.000 1.192 58 L HN 0.473 nan 8.230 nan 0.000 0.425 59 Y N 3.412 123.687 120.300 -0.041 0.000 2.328 59 Y HA 0.691 5.242 4.550 0.001 0.000 0.337 59 Y C -0.271 175.603 175.900 -0.044 0.000 0.966 59 Y CA -0.592 57.495 58.100 -0.021 0.000 1.136 59 Y CB 1.466 39.936 38.460 0.018 0.000 1.170 59 Y HN 0.616 nan 8.280 nan 0.000 0.470 60 A N 7.237 129.675 122.820 -0.636 0.000 2.386 60 A HA 0.874 5.194 4.320 -0.000 0.000 0.311 60 A C -1.341 175.890 177.584 -0.587 0.000 1.068 60 A CA -0.920 50.843 52.037 -0.457 0.000 0.743 60 A CB 1.649 20.501 19.000 -0.247 0.000 1.258 60 A HN 0.827 nan 8.150 nan 0.000 0.429 61 R N 0.746 121.025 120.500 -0.369 0.000 2.643 61 R HA 0.656 4.996 4.340 -0.000 0.000 0.269 61 R C -1.735 174.480 176.300 -0.142 0.000 1.037 61 R CA -0.447 55.498 56.100 -0.257 0.000 0.894 61 R CB 2.135 32.315 30.300 -0.200 0.000 1.238 61 R HN 1.094 nan 8.270 nan 0.000 0.459 62 V N 0.070 119.930 119.914 -0.091 0.000 3.001 62 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 62 V C 0.691 176.762 176.094 -0.038 0.000 1.099 62 V CA -0.678 61.594 62.300 -0.047 0.000 0.989 62 V CB 1.893 33.699 31.823 -0.029 0.000 1.040 62 V HN 0.846 nan 8.190 nan 0.000 0.434 63 S N 1.088 116.773 115.700 -0.025 0.000 2.368 63 S HA -0.008 4.461 4.470 -0.000 0.000 0.225 63 S C 1.026 175.614 174.600 -0.019 0.000 1.030 63 S CA 1.847 60.033 58.200 -0.024 0.000 0.999 63 S CB -0.090 63.099 63.200 -0.019 0.000 0.844 63 S HN 0.972 nan 8.310 nan 0.000 0.459 64 S N -0.843 114.847 115.700 -0.016 0.000 2.570 64 S HA 0.408 4.877 4.470 -0.000 0.000 0.286 64 S C 0.818 175.411 174.600 -0.012 0.000 1.099 64 S CA -0.375 57.817 58.200 -0.013 0.000 0.913 64 S CB 1.810 65.004 63.200 -0.011 0.000 1.085 64 S HN 0.365 nan 8.310 nan 0.000 0.480 65 S N 1.020 116.714 115.700 -0.010 0.000 2.547 65 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 65 S C 1.545 176.140 174.600 -0.008 0.000 0.980 65 S CA 1.256 59.451 58.200 -0.009 0.000 0.941 65 S CB -0.839 62.357 63.200 -0.006 0.000 0.763 65 S HN 0.871 nan 8.310 nan 0.000 0.532 66 T N -1.131 113.418 114.554 -0.008 0.000 3.148 66 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 66 T C 1.157 175.852 174.700 -0.009 0.000 1.134 66 T CA 0.129 62.224 62.100 -0.008 0.000 1.051 66 T CB -0.337 68.526 68.868 -0.008 0.000 0.959 66 T HN 0.533 nan 8.240 nan 0.000 0.525 67 Q N -0.245 119.550 119.800 -0.010 0.000 2.172 67 Q HA 0.350 4.689 4.340 -0.000 0.000 0.217 67 Q C 1.556 177.549 176.000 -0.011 0.000 0.832 67 Q CA -0.294 55.503 55.803 -0.009 0.000 1.010 67 Q CB 0.444 29.177 28.738 -0.008 0.000 1.133 67 Q HN 0.402 nan 8.270 nan 0.000 0.489 68 K N 1.223 121.616 120.400 -0.012 0.000 2.097 68 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 68 K C 1.532 178.126 176.600 -0.011 0.000 1.049 68 K CA 1.754 58.033 56.287 -0.013 0.000 0.933 68 K CB 0.175 32.669 32.500 -0.011 0.000 0.717 68 K HN 0.361 nan 8.250 nan 0.000 0.442 69 D N 0.750 121.145 120.400 -0.008 0.000 2.117 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 69 D C 1.175 177.472 176.300 -0.004 0.000 0.987 69 D CA 1.287 55.283 54.000 -0.006 0.000 0.829 69 D CB -0.563 40.233 40.800 -0.006 0.000 0.961 69 D HN 0.076 nan 8.370 nan 0.000 0.460 70 D N 0.396 120.793 120.400 -0.004 0.000 2.144 70 D HA -0.077 4.562 4.640 -0.000 0.000 0.199 70 D C 2.227 178.530 176.300 0.006 0.000 0.984 70 D CA 0.305 54.306 54.000 0.002 0.000 0.834 70 D CB -0.357 40.446 40.800 0.005 0.000 0.955 70 D HN 0.206 nan 8.370 nan 0.000 0.465 71 L N 0.730 121.948 121.223 -0.008 0.000 2.046 71 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 71 L C 2.496 179.356 176.870 -0.017 0.000 1.077 71 L CA 1.132 55.959 54.840 -0.022 0.000 0.747 71 L CB -0.244 41.790 42.059 -0.041 0.000 0.896 71 L HN 0.061 nan 8.230 nan 0.000 0.432 72 V N -2.318 117.589 119.914 -0.011 0.000 2.343 72 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 72 V C 2.141 178.241 176.094 0.010 0.000 1.051 72 V CA 1.994 64.291 62.300 -0.006 0.000 1.036 72 V CB -0.859 30.962 31.823 -0.003 0.000 0.654 72 V HN 0.453 nan 8.190 nan 0.000 0.451 73 N N 0.406 119.118 118.700 0.019 0.000 2.166 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 73 N C 1.986 177.544 175.510 0.080 0.000 1.019 73 N CA 2.061 55.134 53.050 0.039 0.000 0.856 73 N CB -0.354 38.146 38.487 0.022 0.000 0.993 73 N HN 0.785 nan 8.380 nan 0.000 0.426 74 Q N 0.797 120.643 119.800 0.076 0.000 2.084 74 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 74 Q C 1.848 177.906 176.000 0.096 0.000 0.978 74 Q CA 1.149 57.032 55.803 0.133 0.000 0.844 74 Q CB 0.211 28.997 28.738 0.079 0.000 0.898 74 Q HN 0.094 nan 8.270 nan 0.000 0.426 75 V N 1.203 121.125 119.914 0.013 0.000 2.343 75 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 75 V C 2.742 178.813 176.094 -0.039 0.000 1.051 75 V CA 2.398 64.672 62.300 -0.044 0.000 1.036 75 V CB -1.250 30.540 31.823 -0.056 0.000 0.654 75 V HN 0.506 nan 8.190 nan 0.000 0.451 76 K N -0.181 120.229 120.400 0.017 0.000 2.057 76 K HA -0.252 4.067 4.320 -0.000 0.000 0.207 76 K C 2.082 178.718 176.600 0.060 0.000 1.049 76 K CA 1.911 58.215 56.287 0.030 0.000 0.931 76 K CB -1.216 31.314 32.500 0.050 0.000 0.714 76 K HN 0.678 nan 8.250 nan 0.000 0.440 77 Y N 0.891 121.178 120.300 -0.021 0.000 2.181 77 Y HA -0.033 4.516 4.550 -0.001 0.000 0.288 77 Y C 1.961 177.849 175.900 -0.020 0.000 1.146 77 Y CA 1.602 59.697 58.100 -0.008 0.000 1.164 77 Y CB -0.319 38.148 38.460 0.010 0.000 0.982 77 Y HN 0.119 nan 8.280 nan 0.000 0.515 78 L N 0.094 121.125 121.223 -0.320 0.000 2.141 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 78 L C 2.415 179.079 176.870 -0.344 0.000 1.094 78 L CA 1.704 56.286 54.840 -0.429 0.000 0.763 78 L CB -0.429 41.464 42.059 -0.277 0.000 0.908 78 L HN 0.243 nan 8.230 nan 0.000 0.437 79 E N -0.189 119.849 120.200 -0.270 0.000 2.072 79 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 79 E C 2.049 178.637 176.600 -0.020 0.000 0.985 79 E CA 1.232 57.495 56.400 -0.228 0.000 0.801 79 E CB 0.073 29.685 29.700 -0.148 0.000 0.750 79 E HN 0.562 nan 8.360 nan 0.000 0.452 80 E N 0.628 120.813 120.200 -0.025 0.000 2.106 80 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 80 E C 2.104 178.701 176.600 -0.005 0.000 0.984 80 E CA 0.669 57.081 56.400 0.020 0.000 0.806 80 E CB -0.045 29.687 29.700 0.052 0.000 0.750 80 E HN 0.171 nan 8.360 nan 0.000 0.458 81 Q N 0.551 120.291 119.800 -0.101 0.000 2.119 81 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 81 Q C 0.646 176.622 176.000 -0.039 0.000 0.972 81 Q CA 0.783 56.525 55.803 -0.102 0.000 0.847 81 Q CB 0.153 28.738 28.738 -0.254 0.000 0.903 81 Q HN 0.154 nan 8.270 nan 0.000 0.433 82 V N 0.902 120.807 119.914 -0.016 0.000 2.409 82 V HA 0.472 4.591 4.120 -0.000 0.000 0.291 82 V C 0.672 176.935 176.094 0.281 0.000 1.020 82 V CA -0.004 62.357 62.300 0.101 0.000 0.848 82 V CB 1.242 33.123 31.823 0.096 0.000 0.990 82 V HN 0.113 nan 8.190 nan 0.000 0.430 83 K N 1.711 122.215 120.400 0.174 0.000 2.373 83 K HA 0.622 4.942 4.320 -0.000 0.000 0.202 83 K C 0.609 177.152 176.600 -0.096 0.000 1.025 83 K CA 0.731 57.074 56.287 0.094 0.000 1.115 83 K CB 0.551 33.074 32.500 0.038 0.000 0.858 83 K HN 0.979 nan 8.250 nan 0.000 0.525 84 E N 0.769 120.945 120.200 -0.040 0.000 3.037 84 E HA 0.548 4.898 4.350 -0.000 0.000 0.220 84 E C -0.785 175.784 176.600 -0.052 0.000 1.142 84 E CA -0.966 55.359 56.400 -0.126 0.000 0.888 84 E CB -0.531 29.144 29.700 -0.043 0.000 1.329 84 E HN 0.694 nan 8.360 nan 0.000 0.409 85 Y N -1.191 119.105 120.300 -0.006 0.000 2.391 85 Y HA 0.629 5.179 4.550 -0.001 0.000 0.341 85 Y C 0.421 176.320 175.900 -0.000 0.000 0.965 85 Y CA -1.716 56.381 58.100 -0.004 0.000 1.067 85 Y CB 1.816 40.272 38.460 -0.008 0.000 1.199 85 Y HN 0.058 nan 8.280 nan 0.000 0.450 86 D N 1.338 121.817 120.400 0.131 0.000 2.103 86 D HA -0.106 4.533 4.640 -0.000 0.000 0.199 86 D C 0.006 176.389 176.300 0.138 0.000 0.978 86 D CA 1.460 55.511 54.000 0.085 0.000 0.829 86 D CB 0.423 41.254 40.800 0.053 0.000 0.981 86 D HN 0.718 nan 8.370 nan 0.000 0.464 87 Q N -0.068 119.830 119.800 0.163 0.000 2.379 87 Q HA 0.442 4.782 4.340 -0.000 0.000 0.278 87 Q C -1.778 174.278 176.000 0.093 0.000 1.068 87 Q CA -0.565 55.309 55.803 0.119 0.000 0.816 87 Q CB 3.015 31.798 28.738 0.074 0.000 1.387 87 Q HN -0.191 nan 8.270 nan 0.000 0.413 88 V N 4.120 124.071 119.914 0.061 0.000 2.513 88 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 88 V C -0.341 175.770 176.094 0.029 0.000 1.035 88 V CA -0.513 61.794 62.300 0.011 0.000 0.889 88 V CB 1.641 33.450 31.823 -0.022 0.000 0.988 88 V HN 0.648 nan 8.190 nan 0.000 0.440 89 I N 3.953 124.544 120.570 0.036 0.000 2.545 89 I HA 0.678 4.847 4.170 -0.000 0.000 0.292 89 I C -0.212 175.849 176.117 -0.093 0.000 1.040 89 I CA -0.308 61.036 61.300 0.072 0.000 1.068 89 I CB 2.580 40.737 38.000 0.263 0.000 1.251 89 I HN 0.786 nan 8.210 nan 0.000 0.424 90 T N 0.674 115.165 114.554 -0.105 0.000 2.883 90 T HA 0.607 4.957 4.350 -0.000 0.000 0.301 90 T C -1.338 173.285 174.700 -0.127 0.000 1.158 90 T CA -0.754 61.209 62.100 -0.228 0.000 1.007 90 T CB 2.910 71.691 68.868 -0.145 0.000 1.186 90 T HN 0.417 nan 8.240 nan 0.000 0.499 91 D N 0.473 120.774 120.400 -0.165 0.000 2.661 91 D HA 0.534 5.174 4.640 -0.000 0.000 0.228 91 D C -1.219 175.047 176.300 -0.058 0.000 1.210 91 D CA -0.404 53.568 54.000 -0.046 0.000 0.826 91 D CB 2.411 43.241 40.800 0.050 0.000 1.542 91 D HN 0.546 nan 8.370 nan 0.000 0.447 92 I N 1.298 121.854 120.570 -0.024 0.000 2.330 92 I HA 0.635 4.805 4.170 -0.000 0.000 0.289 92 I C 0.766 176.876 176.117 -0.012 0.000 1.001 92 I CA 0.384 61.670 61.300 -0.023 0.000 1.193 92 I CB 1.425 39.416 38.000 -0.016 0.000 1.345 92 I HN 0.535 nan 8.210 nan 0.000 0.461 93 G N 3.170 111.958 108.800 -0.020 0.000 2.369 93 G HA2 0.206 4.166 3.960 -0.000 0.000 0.293 93 G HA3 0.206 4.166 3.960 -0.000 0.000 0.293 93 G C -1.355 173.524 174.900 -0.033 0.000 1.301 93 G CA -0.759 44.331 45.100 -0.018 0.000 0.913 93 G HN 0.522 nan 8.290 nan 0.000 0.540 94 S N -1.072 114.604 115.700 -0.039 0.000 2.601 94 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 94 S C 1.738 176.280 174.600 -0.097 0.000 1.305 94 S CA 0.863 59.026 58.200 -0.062 0.000 1.022 94 S CB 0.995 64.163 63.200 -0.053 0.000 0.940 94 S HN 1.911 nan 8.310 nan 0.000 0.525 95 G N 2.812 111.534 108.800 -0.131 0.000 2.559 95 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.216 95 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.216 95 G C 1.112 175.889 174.900 -0.206 0.000 1.126 95 G CA 0.299 45.281 45.100 -0.198 0.000 0.778 95 G HN 0.690 nan 8.290 nan 0.000 0.543 96 L N 0.214 121.353 121.223 -0.140 0.000 2.141 96 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 96 L C 1.263 178.105 176.870 -0.047 0.000 1.094 96 L CA 0.156 54.956 54.840 -0.067 0.000 0.763 96 L CB -0.354 41.697 42.059 -0.013 0.000 0.908 96 L HN 0.131 nan 8.230 nan 0.000 0.437 97 N N 0.829 119.491 118.700 -0.063 0.000 2.405 97 N HA -0.017 4.723 4.740 -0.000 0.000 0.260 97 N C 0.569 176.055 175.510 -0.040 0.000 1.152 97 N CA 0.286 53.320 53.050 -0.027 0.000 0.948 97 N CB 0.817 39.295 38.487 -0.016 0.000 1.111 97 N HN 0.045 nan 8.380 nan 0.000 0.485 98 M N 2.696 122.307 119.600 0.017 0.000 2.561 98 M HA 0.055 4.535 4.480 -0.000 0.000 0.238 98 M C 0.664 177.046 176.300 0.138 0.000 1.131 98 M CA 0.452 55.799 55.300 0.080 0.000 1.046 98 M CB -0.133 32.525 32.600 0.097 0.000 1.532 98 M HN 0.496 nan 8.290 nan 0.000 0.497 99 K N 0.106 120.564 120.400 0.097 0.000 2.374 99 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 99 K C 0.243 176.915 176.600 0.120 0.000 1.023 99 K CA -0.143 56.204 56.287 0.099 0.000 1.103 99 K CB 0.506 33.045 32.500 0.064 0.000 0.848 99 K HN 0.182 nan 8.250 nan 0.000 0.528 100 R N 1.639 122.227 120.500 0.145 0.000 2.502 100 R HA -0.058 4.281 4.340 -0.000 0.000 0.292 100 R C 0.995 177.414 176.300 0.199 0.000 0.998 100 R CA 0.396 56.590 56.100 0.157 0.000 1.056 100 R CB 0.334 30.736 30.300 0.169 0.000 0.939 100 R HN 0.034 nan 8.270 nan 0.000 0.411 101 K N 1.861 122.343 120.400 0.136 0.000 2.026 101 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 101 K C 2.019 178.696 176.600 0.127 0.000 1.048 101 K CA 1.661 58.013 56.287 0.108 0.000 0.929 101 K CB -0.080 32.463 32.500 0.072 0.000 0.713 101 K HN 0.827 nan 8.250 nan 0.000 0.439 102 G N 0.673 109.580 108.800 0.178 0.000 2.418 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 102 G C 1.358 176.406 174.900 0.246 0.000 1.158 102 G CA 0.608 45.841 45.100 0.222 0.000 0.771 102 G HN 0.284 nan 8.290 nan 0.000 0.545 103 F N 0.898 120.932 119.950 0.140 0.000 2.134 103 F HA -0.031 4.494 4.527 -0.002 0.000 0.299 103 F C 2.258 178.013 175.800 -0.074 0.000 1.097 103 F CA 0.876 58.841 58.000 -0.058 0.000 1.264 103 F CB -0.217 38.768 39.000 -0.024 0.000 1.001 103 F HN 0.018 nan 8.300 nan 0.000 0.479 104 L N 1.368 122.511 121.223 -0.134 0.000 2.017 104 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 104 L C 2.586 179.336 176.870 -0.201 0.000 1.073 104 L CA 2.289 56.994 54.840 -0.225 0.000 0.745 104 L CB -1.609 40.431 42.059 -0.033 0.000 0.894 104 L HN 0.327 nan 8.230 nan 0.000 0.432 105 K N -0.488 119.855 120.400 -0.096 0.000 2.097 105 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 105 K C 2.173 178.704 176.600 -0.114 0.000 1.049 105 K CA 1.495 57.738 56.287 -0.072 0.000 0.933 105 K CB -0.483 32.009 32.500 -0.014 0.000 0.717 105 K HN 0.149 nan 8.250 nan 0.000 0.442 106 L N 1.777 122.910 121.223 -0.150 0.000 2.017 106 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 106 L C 2.198 178.902 176.870 -0.276 0.000 1.073 106 L CA 1.455 56.182 54.840 -0.188 0.000 0.745 106 L CB -0.685 41.240 42.059 -0.223 0.000 0.894 106 L HN 0.365 nan 8.230 nan 0.000 0.432 107 L N -0.626 120.338 121.223 -0.431 0.000 2.012 107 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 107 L C 2.766 179.462 176.870 -0.290 0.000 1.073 107 L CA 1.808 56.389 54.840 -0.432 0.000 0.748 107 L CB -0.322 41.384 42.059 -0.588 0.000 0.891 107 L HN 0.338 nan 8.230 nan 0.000 0.431 108 R N -0.892 119.469 120.500 -0.232 0.000 2.096 108 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 108 R C 2.213 178.427 176.300 -0.142 0.000 1.127 108 R CA 1.412 57.412 56.100 -0.166 0.000 0.968 108 R CB -0.321 29.909 30.300 -0.117 0.000 0.861 108 R HN 0.351 nan 8.270 nan 0.000 0.440 109 M N -0.067 119.454 119.600 -0.131 0.000 2.117 109 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 109 M C 1.988 178.226 176.300 -0.103 0.000 1.065 109 M CA 1.657 56.902 55.300 -0.091 0.000 1.114 109 M CB -0.158 32.400 32.600 -0.069 0.000 1.361 109 M HN 0.091 nan 8.290 nan 0.000 0.408 110 I N -0.065 120.411 120.570 -0.155 0.000 2.226 110 I HA -0.300 3.869 4.170 -0.000 0.000 0.245 110 I C 2.082 178.020 176.117 -0.297 0.000 1.100 110 I CA 1.289 62.484 61.300 -0.176 0.000 1.374 110 I CB -0.226 37.648 38.000 -0.209 0.000 1.057 110 I HN 0.218 nan 8.210 nan 0.000 0.413 111 L N 0.030 121.012 121.223 -0.401 0.000 2.083 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 111 L C 2.099 178.896 176.870 -0.123 0.000 1.083 111 L CA 1.153 55.675 54.840 -0.530 0.000 0.752 111 L CB -0.589 41.270 42.059 -0.333 0.000 0.899 111 L HN 0.302 nan 8.230 nan 0.000 0.433 112 N N 0.122 118.778 118.700 -0.072 0.000 2.550 112 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 112 N C 0.226 175.758 175.510 0.037 0.000 1.110 112 N CA 0.387 53.435 53.050 -0.003 0.000 0.912 112 N CB 0.055 38.528 38.487 -0.024 0.000 0.968 112 N HN 0.324 nan 8.380 nan 0.000 0.448 113 N N 0.076 118.810 118.700 0.057 0.000 2.925 113 N HA -0.167 4.573 4.740 -0.000 0.000 0.244 113 N C 0.141 175.673 175.510 0.036 0.000 1.000 113 N CA 0.655 53.759 53.050 0.090 0.000 0.895 113 N CB -1.273 37.272 38.487 0.096 0.000 1.119 113 N HN 0.517 nan 8.380 nan 0.000 0.569 114 E N 0.095 120.301 120.200 0.010 0.000 2.409 114 E HA -0.021 4.328 4.350 -0.000 0.000 0.198 114 E C 0.195 176.798 176.600 0.006 0.000 1.024 114 E CA 0.719 57.121 56.400 0.004 0.000 0.861 114 E CB 0.363 30.059 29.700 -0.007 0.000 0.788 114 E HN 0.132 nan 8.360 nan 0.000 0.521 115 V N 1.522 121.439 119.914 0.006 0.000 2.407 115 V HA 0.016 4.135 4.120 -0.000 0.000 0.291 115 V C 1.005 177.109 176.094 0.017 0.000 1.018 115 V CA -0.228 62.076 62.300 0.006 0.000 0.842 115 V CB 1.623 33.438 31.823 -0.013 0.000 0.996 115 V HN 0.129 nan 8.190 nan 0.000 0.426 116 S N 4.291 120.003 115.700 0.020 0.000 2.371 116 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 116 S C 0.872 175.486 174.600 0.023 0.000 1.029 116 S CA 0.457 58.670 58.200 0.022 0.000 0.978 116 S CB 0.209 63.421 63.200 0.020 0.000 0.833 116 S HN 0.691 nan 8.310 nan 0.000 0.466 117 R N -0.200 120.316 120.500 0.027 0.000 2.651 117 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 117 R C -2.295 174.026 176.300 0.035 0.000 1.010 117 R CA -0.585 55.534 56.100 0.031 0.000 0.896 117 R CB 2.186 32.508 30.300 0.036 0.000 1.211 117 R HN 0.155 nan 8.270 nan 0.000 0.456 118 V N 3.864 123.800 119.914 0.038 0.000 2.540 118 V HA 0.506 4.625 4.120 -0.000 0.000 0.302 118 V C -0.669 175.463 176.094 0.062 0.000 1.035 118 V CA -0.824 61.505 62.300 0.048 0.000 0.873 118 V CB 1.832 33.675 31.823 0.034 0.000 0.992 118 V HN 0.492 nan 8.190 nan 0.000 0.428 119 V N 4.766 124.716 119.914 0.060 0.000 2.409 119 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 119 V C -0.256 175.869 176.094 0.052 0.000 1.020 119 V CA -0.672 61.653 62.300 0.042 0.000 0.848 119 V CB 1.779 33.600 31.823 -0.003 0.000 0.990 119 V HN 0.584 nan 8.190 nan 0.000 0.430 120 V N 3.823 123.772 119.914 0.058 0.000 2.495 120 V HA 0.532 4.651 4.120 -0.000 0.000 0.298 120 V C 1.190 177.300 176.094 0.027 0.000 1.031 120 V CA 0.354 62.684 62.300 0.051 0.000 0.871 120 V CB 1.812 33.681 31.823 0.077 0.000 0.988 120 V HN 1.019 nan 8.190 nan 0.000 0.432 121 A N 5.329 128.147 122.820 -0.003 0.000 1.978 121 A HA 0.028 4.347 4.320 -0.000 0.000 0.220 121 A C 0.584 178.388 177.584 0.367 0.000 1.170 121 A CA 2.115 54.269 52.037 0.194 0.000 0.636 121 A CB -0.220 18.912 19.000 0.220 0.000 0.810 121 A HN 1.193 nan 8.150 nan 0.000 0.448 122 Y N -5.966 114.390 120.300 0.093 0.000 2.818 122 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 122 Y C -3.488 172.413 175.900 0.002 0.000 1.283 122 Y CA -3.264 54.863 58.100 0.046 0.000 1.075 122 Y CB -0.080 38.395 38.460 0.025 0.000 1.370 122 Y HN -0.208 nan 8.280 nan 0.000 0.448 123 P HA 0.194 nan 4.420 nan 0.000 0.272 123 P C -0.475 176.767 177.300 -0.096 0.000 1.223 123 P CA 0.784 63.846 63.100 -0.062 0.000 0.784 123 P CB 0.436 32.097 31.700 -0.065 0.000 0.923 124 D N -0.483 119.818 120.400 -0.165 0.000 3.077 124 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 124 D C 1.196 177.424 176.300 -0.121 0.000 1.125 124 D CA 0.629 54.545 54.000 -0.140 0.000 0.970 124 D CB -0.782 39.946 40.800 -0.119 0.000 1.110 124 D HN 0.292 nan 8.370 nan 0.000 0.419 125 R N 0.360 120.776 120.500 -0.139 0.000 2.092 125 R HA 0.120 4.459 4.340 -0.000 0.000 0.231 125 R C 2.502 178.854 176.300 0.087 0.000 1.119 125 R CA 0.740 56.782 56.100 -0.095 0.000 0.970 125 R CB -0.630 29.583 30.300 -0.146 0.000 0.864 125 R HN 0.400 nan 8.270 nan 0.000 0.440 126 L N -0.244 121.031 121.223 0.086 0.000 2.005 126 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 126 L C 0.744 177.544 176.870 -0.117 0.000 1.072 126 L CA 1.068 55.949 54.840 0.069 0.000 0.744 126 L CB -0.151 42.018 42.059 0.183 0.000 0.895 126 L HN 0.057 nan 8.230 nan 0.000 0.433 127 V N -5.238 114.628 119.914 -0.081 0.000 3.216 127 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 127 V C 0.418 176.410 176.094 -0.170 0.000 1.286 127 V CA -1.018 61.174 62.300 -0.181 0.000 1.048 127 V CB 2.071 33.837 31.823 -0.095 0.000 1.081 127 V HN 0.032 nan 8.190 nan 0.000 0.442 128 R N 1.006 121.343 120.500 -0.271 0.000 2.080 128 R HA 0.414 4.754 4.340 -0.000 0.000 0.222 128 R C -0.172 175.726 176.300 -0.669 0.000 1.107 128 R CA 1.434 57.219 56.100 -0.526 0.000 0.980 128 R CB -0.210 29.662 30.300 -0.714 0.000 0.879 128 R HN 0.679 nan 8.270 nan 0.000 0.439 129 F N -2.092 117.873 119.950 0.026 0.000 2.588 129 F HA 0.526 5.053 4.527 0.001 0.000 0.314 129 F C 1.017 176.864 175.800 0.079 0.000 1.069 129 F CA -0.954 57.078 58.000 0.054 0.000 0.931 129 F CB 2.276 41.304 39.000 0.046 0.000 1.260 129 F HN 0.159 nan 8.300 nan 0.000 0.465 130 G N 0.661 109.643 108.800 0.303 0.000 2.144 130 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.218 130 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.218 130 G C 0.710 175.721 174.900 0.184 0.000 0.988 130 G CA 0.121 45.342 45.100 0.202 0.000 0.659 130 G HN 0.666 nan 8.290 nan 0.000 0.522 131 F N 1.371 121.368 119.950 0.080 0.000 2.269 131 F HA 0.066 4.593 4.527 0.000 0.000 0.301 131 F C 2.266 178.098 175.800 0.053 0.000 1.082 131 F CA 2.346 60.380 58.000 0.056 0.000 1.360 131 F CB 0.130 39.156 39.000 0.043 0.000 1.041 131 F HN 0.302 nan 8.300 nan 0.000 0.512 132 E N 0.561 120.835 120.200 0.123 0.000 2.077 132 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 132 E C 2.211 178.784 176.600 -0.046 0.000 0.989 132 E CA 1.790 58.212 56.400 0.038 0.000 0.800 132 E CB -0.480 29.268 29.700 0.080 0.000 0.746 132 E HN 0.472 nan 8.360 nan 0.000 0.452 133 I N 0.249 120.808 120.570 -0.020 0.000 2.226 133 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 133 I C 2.022 178.082 176.117 -0.095 0.000 1.100 133 I CA 0.925 62.206 61.300 -0.032 0.000 1.374 133 I CB -0.230 37.774 38.000 0.006 0.000 1.057 133 I HN 0.072 nan 8.210 nan 0.000 0.413 134 L N 0.170 121.289 121.223 -0.172 0.000 2.093 134 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 134 L C 2.579 179.258 176.870 -0.318 0.000 1.085 134 L CA 1.391 56.077 54.840 -0.256 0.000 0.755 134 L CB -0.552 41.297 42.059 -0.349 0.000 0.904 134 L HN 0.252 nan 8.230 nan 0.000 0.435 135 E N -0.076 119.869 120.200 -0.424 0.000 2.077 135 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 135 E C 2.117 178.632 176.600 -0.142 0.000 0.989 135 E CA 1.079 57.289 56.400 -0.317 0.000 0.800 135 E CB 0.185 29.738 29.700 -0.246 0.000 0.746 135 E HN 0.376 nan 8.360 nan 0.000 0.452 136 E N 0.116 120.254 120.200 -0.103 0.000 2.051 136 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 136 E C 2.281 178.864 176.600 -0.028 0.000 0.991 136 E CA 0.850 57.223 56.400 -0.046 0.000 0.799 136 E CB -0.281 29.402 29.700 -0.029 0.000 0.748 136 E HN 0.189 nan 8.360 nan 0.000 0.449 137 V N 0.891 120.776 119.914 -0.048 0.000 2.343 137 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 137 V C 2.548 178.650 176.094 0.013 0.000 1.051 137 V CA 1.569 63.858 62.300 -0.018 0.000 1.036 137 V CB -0.459 31.315 31.823 -0.082 0.000 0.654 137 V HN 0.321 nan 8.190 nan 0.000 0.451 138 C N -0.561 118.712 119.300 -0.046 0.000 2.435 138 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 138 C C 2.714 177.716 174.990 0.020 0.000 1.321 138 C CA 1.024 60.033 59.018 -0.015 0.000 1.752 138 C CB -0.907 26.795 27.740 -0.063 0.000 1.959 138 C HN 0.552 nan 8.230 nan 0.000 0.500 139 K N 1.018 121.417 120.400 -0.002 0.000 2.283 139 K HA -0.060 4.259 4.320 -0.000 0.000 0.202 139 K C 1.522 178.126 176.600 0.007 0.000 1.048 139 K CA 1.420 57.709 56.287 0.002 0.000 0.948 139 K CB -0.100 32.396 32.500 -0.008 0.000 0.742 139 K HN 0.460 nan 8.250 nan 0.000 0.458 140 A N -0.397 122.437 122.820 0.024 0.000 2.465 140 A HA 0.081 4.401 4.320 -0.000 0.000 0.255 140 A C 0.228 177.762 177.584 -0.083 0.000 1.274 140 A CA -0.218 51.808 52.037 -0.019 0.000 0.920 140 A CB 0.103 19.095 19.000 -0.013 0.000 1.033 140 A HN 0.292 nan 8.150 nan 0.000 0.516 141 H N -0.575 118.476 119.070 -0.033 0.000 2.549 141 H HA 0.249 4.804 4.556 -0.002 0.000 0.253 141 H C 1.187 176.499 175.328 -0.027 0.000 1.170 141 H CA 0.323 56.352 56.048 -0.032 0.000 0.943 141 H CB 0.326 30.062 29.762 -0.042 0.000 1.849 141 H HN 0.572 nan 8.280 nan 0.000 0.603 142 G N 1.360 110.179 108.800 0.031 0.000 2.305 142 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 142 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 142 G C 0.001 174.920 174.900 0.031 0.000 1.036 142 G CA 0.566 45.678 45.100 0.020 0.000 0.887 142 G HN 0.456 nan 8.290 nan 0.000 0.505 143 C N -0.243 119.077 119.300 0.033 0.000 2.547 143 C HA 0.704 5.163 4.460 -0.000 0.000 0.313 143 C C 0.121 175.121 174.990 0.017 0.000 1.191 143 C CA -0.883 58.149 59.018 0.025 0.000 1.474 143 C CB 1.889 29.641 27.740 0.021 0.000 2.081 143 C HN 0.574 nan 8.230 nan 0.000 0.476 144 E N 3.010 123.223 120.200 0.022 0.000 2.183 144 E HA 0.589 4.938 4.350 -0.000 0.000 0.271 144 E C -1.237 175.388 176.600 0.041 0.000 0.919 144 E CA -0.377 56.041 56.400 0.031 0.000 0.781 144 E CB 1.249 30.969 29.700 0.033 0.000 1.140 144 E HN 0.609 nan 8.360 nan 0.000 0.402 145 I N 3.859 124.466 120.570 0.061 0.000 2.339 145 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 145 I C -0.629 175.559 176.117 0.119 0.000 0.994 145 I CA -0.836 60.525 61.300 0.102 0.000 1.191 145 I CB 1.674 39.764 38.000 0.149 0.000 1.343 145 I HN 0.189 nan 8.210 nan 0.000 0.458 146 V N 7.105 127.079 119.914 0.101 0.000 2.495 146 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 146 V C -0.226 175.916 176.094 0.080 0.000 1.031 146 V CA -0.693 61.655 62.300 0.079 0.000 0.871 146 V CB 2.070 33.926 31.823 0.054 0.000 0.988 146 V HN 0.512 nan 8.190 nan 0.000 0.432 147 V N 3.249 123.207 119.914 0.074 0.000 2.531 147 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 147 V C 0.468 176.614 176.094 0.086 0.000 1.034 147 V CA -0.345 62.000 62.300 0.074 0.000 0.865 147 V CB 1.384 33.240 31.823 0.054 0.000 0.995 147 V HN 0.644 nan 8.190 nan 0.000 0.424 148 I N 2.662 123.305 120.570 0.121 0.000 2.286 148 I HA 0.035 4.204 4.170 -0.000 0.000 0.245 148 I C 1.028 177.242 176.117 0.161 0.000 1.104 148 I CA 1.280 62.674 61.300 0.157 0.000 1.397 148 I CB 0.043 38.194 38.000 0.252 0.000 1.072 148 I HN 0.832 nan 8.210 nan 0.000 0.417 154 E N 0.016 120.200 120.200 -0.028 0.000 2.072 154 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 154 E C 1.834 178.420 176.600 -0.023 0.000 0.985 154 E CA 2.620 59.005 56.400 -0.025 0.000 0.801 154 E CB -0.073 29.612 29.700 -0.025 0.000 0.750 154 E HN 0.782 nan 8.360 nan 0.000 0.452 155 E N 1.620 121.807 120.200 -0.022 0.000 2.077 155 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 155 E C 1.735 178.322 176.600 -0.021 0.000 0.989 155 E CA 1.474 57.862 56.400 -0.021 0.000 0.800 155 E CB -0.852 28.837 29.700 -0.019 0.000 0.746 155 E HN 0.648 nan 8.360 nan 0.000 0.452 156 E N -0.448 119.740 120.200 -0.019 0.000 2.110 156 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 156 E C 2.202 178.781 176.600 -0.034 0.000 0.988 156 E CA 0.863 57.249 56.400 -0.023 0.000 0.804 156 E CB -0.134 29.558 29.700 -0.013 0.000 0.745 156 E HN 0.477 nan 8.360 nan 0.000 0.458 157 L N 0.430 121.633 121.223 -0.032 0.000 2.027 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 157 L C 2.420 179.272 176.870 -0.029 0.000 1.074 157 L CA 1.117 55.935 54.840 -0.036 0.000 0.745 157 L CB -0.352 41.690 42.059 -0.028 0.000 0.898 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 V N 0.016 119.915 119.914 -0.025 0.000 2.343 158 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 158 V C 2.496 178.576 176.094 -0.023 0.000 1.051 158 V CA 2.005 64.291 62.300 -0.023 0.000 1.036 158 V CB -0.417 31.393 31.823 -0.022 0.000 0.654 158 V HN 0.513 nan 8.190 nan 0.000 0.451 159 E N -0.278 119.908 120.200 -0.023 0.000 2.077 159 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 159 E C 1.842 178.430 176.600 -0.020 0.000 0.989 159 E CA 1.462 57.850 56.400 -0.020 0.000 0.800 159 E CB -0.066 29.622 29.700 -0.020 0.000 0.746 159 E HN 0.570 nan 8.360 nan 0.000 0.452 160 D N 0.445 120.829 120.400 -0.028 0.000 2.178 160 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 160 D C 1.938 178.234 176.300 -0.007 0.000 0.980 160 D CA 0.472 54.454 54.000 -0.030 0.000 0.842 160 D CB -0.128 40.630 40.800 -0.071 0.000 0.948 160 D HN 0.189 nan 8.370 nan 0.000 0.472 161 L N 0.442 121.658 121.223 -0.011 0.000 2.056 161 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 161 L C 2.217 179.071 176.870 -0.026 0.000 1.078 161 L CA 1.238 56.070 54.840 -0.014 0.000 0.749 161 L CB -0.404 41.642 42.059 -0.021 0.000 0.901 161 L HN -0.130 nan 8.230 nan 0.000 0.433 162 V N -1.274 118.627 119.914 -0.022 0.000 2.343 162 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 162 V C 2.585 178.673 176.094 -0.009 0.000 1.051 162 V CA 1.820 64.106 62.300 -0.023 0.000 1.036 162 V CB -0.746 31.065 31.823 -0.020 0.000 0.654 162 V HN 0.458 nan 8.190 nan 0.000 0.451 163 S N -0.271 115.432 115.700 0.005 0.000 2.382 163 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 163 S C 1.875 176.508 174.600 0.054 0.000 1.027 163 S CA 1.482 59.698 58.200 0.027 0.000 0.991 163 S CB -0.328 62.889 63.200 0.029 0.000 0.823 163 S HN 0.500 nan 8.310 nan 0.000 0.469 164 I N 1.193 121.789 120.570 0.043 0.000 2.226 164 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 164 I C 1.995 178.119 176.117 0.013 0.000 1.100 164 I CA 1.048 62.379 61.300 0.051 0.000 1.374 164 I CB -0.282 37.699 38.000 -0.033 0.000 1.057 164 I HN 0.233 nan 8.210 nan 0.000 0.413 165 L N -0.442 120.751 121.223 -0.051 0.000 2.046 165 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 165 L C 2.532 179.426 176.870 0.039 0.000 1.077 165 L CA 0.973 55.785 54.840 -0.046 0.000 0.747 165 L CB -0.543 41.472 42.059 -0.073 0.000 0.896 165 L HN 0.070 nan 8.230 nan 0.000 0.432 166 V N -1.111 118.825 119.914 0.037 0.000 2.343 166 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 166 V C 2.691 178.850 176.094 0.109 0.000 1.051 166 V CA 2.003 64.333 62.300 0.050 0.000 1.036 166 V CB -0.258 31.584 31.823 0.033 0.000 0.654 166 V HN 0.501 nan 8.190 nan 0.000 0.451 167 S N -0.530 115.262 115.700 0.152 0.000 2.356 167 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 167 S C 1.929 176.666 174.600 0.229 0.000 1.032 167 S CA 1.608 59.919 58.200 0.184 0.000 1.005 167 S CB -0.479 62.848 63.200 0.212 0.000 0.867 167 S HN 0.540 nan 8.310 nan 0.000 0.449 168 F N 1.573 121.542 119.950 0.032 0.000 2.216 168 F HA -0.062 4.466 4.527 0.001 0.000 0.300 168 F C 2.985 178.819 175.800 0.056 0.000 1.085 168 F CA 0.997 59.017 58.000 0.033 0.000 1.326 168 F CB -0.333 38.675 39.000 0.014 0.000 1.027 168 F HN 0.359 nan 8.300 nan 0.000 0.497 169 S N 0.192 116.026 115.700 0.223 0.000 2.399 169 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 169 S C 2.328 177.101 174.600 0.288 0.000 1.022 169 S CA 1.436 59.736 58.200 0.167 0.000 0.983 169 S CB -0.849 62.356 63.200 0.009 0.000 0.803 169 S HN 0.382 nan 8.310 nan 0.000 0.480 170 G N 0.972 109.898 108.800 0.209 0.000 2.418 170 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.217 170 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.217 170 G C 1.573 176.578 174.900 0.174 0.000 1.158 170 G CA 0.822 46.042 45.100 0.200 0.000 0.771 170 G HN 0.568 nan 8.290 nan 0.000 0.545 171 K N -0.197 120.267 120.400 0.107 0.000 2.057 171 K HA 0.107 4.426 4.320 -0.000 0.000 0.207 171 K C 2.479 179.133 176.600 0.090 0.000 1.049 171 K CA 0.681 56.996 56.287 0.046 0.000 0.931 171 K CB -0.243 32.222 32.500 -0.059 0.000 0.714 171 K HN 0.259 nan 8.250 nan 0.000 0.440 172 L N -0.636 120.694 121.223 0.177 0.000 2.093 172 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 172 L C 2.264 179.281 176.870 0.244 0.000 1.085 172 L CA 1.037 56.017 54.840 0.234 0.000 0.755 172 L CB -0.392 41.843 42.059 0.293 0.000 0.904 172 L HN 0.192 nan 8.230 nan 0.000 0.435 173 Y N 0.949 121.344 120.300 0.159 0.000 2.293 173 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 173 Y C 2.323 178.166 175.900 -0.095 0.000 1.137 173 Y CA 1.160 59.157 58.100 -0.172 0.000 1.202 173 Y CB -0.447 37.832 38.460 -0.302 0.000 0.990 173 Y HN 0.064 nan 8.280 nan 0.000 0.537 174 G N -0.483 108.299 108.800 -0.030 0.000 2.422 174 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 174 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 174 G C 1.482 176.322 174.900 -0.099 0.000 1.140 174 G CA 0.950 46.008 45.100 -0.070 0.000 0.775 174 G HN 0.424 nan 8.290 nan 0.000 0.545 175 M N -0.482 119.078 119.600 -0.066 0.000 2.541 175 M HA 0.237 4.717 4.480 -0.000 0.000 0.252 175 M C 0.760 177.011 176.300 -0.082 0.000 1.125 175 M CA 0.003 55.271 55.300 -0.053 0.000 1.091 175 M CB 0.468 33.066 32.600 -0.003 0.000 1.420 175 M HN -0.051 nan 8.290 nan 0.000 0.486 176 R N -0.097 120.305 120.500 -0.163 0.000 3.651 176 R HA -0.112 4.227 4.340 -0.000 0.000 0.292 176 R C 0.058 176.338 176.300 -0.033 0.000 1.161 176 R CA 0.741 56.730 56.100 -0.185 0.000 0.787 176 R CB -3.078 27.114 30.300 -0.180 0.000 1.249 176 R HN 0.498 nan 8.270 nan 0.000 0.476 177 S N 1.070 116.796 115.700 0.042 0.000 2.564 177 S HA 0.113 4.583 4.470 -0.000 0.000 0.278 177 S C 1.868 176.590 174.600 0.204 0.000 1.333 177 S CA 0.071 58.359 58.200 0.146 0.000 1.048 177 S CB 0.725 64.007 63.200 0.137 0.000 0.900 177 S HN 0.478 nan 8.310 nan 0.000 0.505 178 H N 3.901 123.011 119.070 0.067 0.000 2.521 178 H HA 0.102 4.657 4.556 -0.001 0.000 0.286 178 H C 0.989 176.379 175.328 0.105 0.000 1.034 178 H CA 0.877 56.971 56.048 0.078 0.000 1.278 178 H CB -0.199 29.593 29.762 0.049 0.000 1.386 178 H HN 0.531 nan 8.280 nan 0.000 0.567 179 K N 0.773 121.016 120.400 -0.260 0.000 2.362 179 K HA -0.129 4.191 4.320 -0.000 0.000 0.200 179 K C 1.790 178.396 176.600 0.011 0.000 1.046 179 K CA 0.527 56.693 56.287 -0.202 0.000 0.952 179 K CB -0.630 31.766 32.500 -0.173 0.000 0.753 179 K HN 0.436 nan 8.250 nan 0.000 0.466 180 Y N 2.426 122.730 120.300 0.007 0.000 2.224 180 Y HA -0.319 4.230 4.550 -0.001 0.000 0.289 180 Y C 2.547 178.474 175.900 0.044 0.000 1.146 180 Y CA 2.576 60.714 58.100 0.063 0.000 1.182 180 Y CB -0.144 38.403 38.460 0.145 0.000 0.983 180 Y HN 0.277 nan 8.280 nan 0.000 0.524 181 E N 1.360 121.670 120.200 0.184 0.000 2.077 181 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 181 E C 1.885 178.475 176.600 -0.018 0.000 0.989 181 E CA 1.845 58.301 56.400 0.095 0.000 0.800 181 E CB -0.711 29.059 29.700 0.116 0.000 0.746 181 E HN 0.586 nan 8.360 nan 0.000 0.452 182 K N 0.225 120.605 120.400 -0.034 0.000 2.057 182 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 182 K C 2.307 178.855 176.600 -0.085 0.000 1.049 182 K CA 1.340 57.593 56.287 -0.057 0.000 0.931 182 K CB -0.601 31.861 32.500 -0.064 0.000 0.714 182 K HN 0.332 nan 8.250 nan 0.000 0.440 183 V N 2.263 122.106 119.914 -0.119 0.000 2.407 183 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 183 V C 2.588 178.576 176.094 -0.176 0.000 1.055 183 V CA 1.671 63.886 62.300 -0.142 0.000 1.049 183 V CB -0.468 31.270 31.823 -0.142 0.000 0.662 183 V HN 0.370 nan 8.190 nan 0.000 0.455 184 K N 0.720 120.975 120.400 -0.241 0.000 2.097 184 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 184 K C 2.382 178.917 176.600 -0.108 0.000 1.050 184 K CA 1.705 57.868 56.287 -0.207 0.000 0.938 184 K CB -0.182 32.176 32.500 -0.236 0.000 0.718 184 K HN 0.459 nan 8.250 nan 0.000 0.442 185 K N 0.560 120.912 120.400 -0.080 0.000 2.097 185 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 185 K C 2.082 178.652 176.600 -0.050 0.000 1.050 185 K CA 1.550 57.807 56.287 -0.050 0.000 0.938 185 K CB -1.473 31.007 32.500 -0.034 0.000 0.718 185 K HN 0.415 nan 8.250 nan 0.000 0.442 186 C N -0.273 118.990 119.300 -0.061 0.000 2.432 186 C HA -0.039 4.420 4.460 -0.000 0.000 0.277 186 C C 2.544 177.501 174.990 -0.055 0.000 1.249 186 C CA 1.105 60.090 59.018 -0.056 0.000 1.725 186 C CB -0.658 27.043 27.740 -0.065 0.000 2.028 186 C HN 0.497 nan 8.230 nan 0.000 0.477 187 V N 1.395 121.270 119.914 -0.066 0.000 2.358 187 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 187 V C 2.543 178.610 176.094 -0.045 0.000 1.047 187 V CA 2.455 64.721 62.300 -0.057 0.000 1.035 187 V CB -0.796 30.986 31.823 -0.068 0.000 0.658 187 V HN 0.749 nan 8.190 nan 0.000 0.452 188 E N -0.275 119.897 120.200 -0.045 0.000 2.110 188 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 188 E C 1.952 178.536 176.600 -0.028 0.000 0.988 188 E CA 1.436 57.815 56.400 -0.034 0.000 0.804 188 E CB -0.238 29.443 29.700 -0.032 0.000 0.745 188 E HN 0.604 nan 8.360 nan 0.000 0.458 189 E N 1.166 121.348 120.200 -0.029 0.000 2.051 189 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 189 E C 2.395 178.980 176.600 -0.025 0.000 0.991 189 E CA 1.019 57.404 56.400 -0.025 0.000 0.799 189 E CB -0.203 29.481 29.700 -0.026 0.000 0.748 189 E HN 0.442 nan 8.360 nan 0.000 0.449 190 L N 0.308 121.514 121.223 -0.029 0.000 2.187 190 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 190 L C 1.819 178.675 176.870 -0.024 0.000 1.100 190 L CA 1.279 56.103 54.840 -0.028 0.000 0.765 190 L CB -0.471 41.569 42.059 -0.032 0.000 0.904 190 L HN 0.019 nan 8.230 nan 0.000 0.437 191 K N -0.649 119.737 120.400 -0.024 0.000 2.417 191 K HA 0.065 4.385 4.320 -0.000 0.000 0.196 191 K C 0.504 177.093 176.600 -0.018 0.000 1.023 191 K CA -0.299 55.976 56.287 -0.020 0.000 1.122 191 K CB 0.114 32.602 32.500 -0.020 0.000 0.850 191 K HN 0.141 nan 8.250 nan 0.000 0.521 192 N N 0.000 118.689 118.700 -0.018 0.000 1.763 192 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 192 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 192 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667