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 2f1m_1_A DATA FIRST_RESID 53 DATA SEQUENCE TTELPGRTSA YRIAEVRPQV SGIILKRNFK EGSDIEAGVS LYQIDPATYQ DATA SEQUENCE ATYDSAKGDL AKAQAAANIA QLTVNRYQKL LGTQYISKQE YDQALADAQQ DATA SEQUENCE ANAAVTAAKA AVETARINLA YTKVTSPISG RIGKSNVTEG ALVQNGQATA DATA SEQUENCE LATVQQLDPI YVDVTQSSND XXXXXXXXXX XXXXXXXXKA KVSLITSDGI DATA SEQUENCE KFPQDGTLEF SDVTVDQTTG SITLRAIFPN PDHTXXPGXF VRARLE 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.714 174.700 0.023 0.000 1.109 53 T CA 0.000 62.114 62.100 0.023 0.000 1.349 53 T CB 0.000 68.878 68.868 0.017 0.000 0.612 54 T N 2.305 116.876 114.554 0.029 0.000 4.266 54 T HA 0.276 4.626 4.350 -0.000 0.000 0.368 54 T C -0.936 173.786 174.700 0.037 0.000 0.992 54 T CA -0.854 61.263 62.100 0.029 0.000 1.044 54 T CB 1.383 70.266 68.868 0.025 0.000 1.150 54 T HN 0.687 nan 8.240 nan 0.000 0.470 55 E N 3.567 123.788 120.200 0.035 0.000 2.204 55 E HA 0.796 5.146 4.350 -0.000 0.000 0.276 55 E C -1.090 175.533 176.600 0.039 0.000 0.974 55 E CA -0.920 55.505 56.400 0.042 0.000 0.815 55 E CB 1.184 30.909 29.700 0.041 0.000 1.119 55 E HN 0.223 nan 8.360 nan 0.000 0.393 56 L N 2.733 123.984 121.223 0.047 0.000 2.409 56 L HA 0.494 4.834 4.340 -0.000 0.000 0.262 56 L C -2.449 174.451 176.870 0.050 0.000 0.992 56 L CA -2.237 52.630 54.840 0.045 0.000 0.817 56 L CB 2.029 44.117 42.059 0.048 0.000 1.350 56 L HN 0.626 nan 8.230 nan 0.000 0.411 57 P HA 0.355 nan 4.420 nan 0.000 0.271 57 P C -0.580 176.763 177.300 0.072 0.000 1.216 57 P CA -0.125 63.009 63.100 0.057 0.000 0.776 57 P CB 1.050 32.779 31.700 0.048 0.000 0.881 58 G N 1.540 110.393 108.800 0.087 0.000 2.660 58 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 58 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 58 G C -1.612 173.341 174.900 0.089 0.000 1.369 58 G CA -0.731 44.418 45.100 0.082 0.000 0.912 58 G HN 0.513 nan 8.290 nan 0.000 0.479 59 R N 0.076 120.610 120.500 0.056 0.000 2.599 59 R HA 0.627 4.967 4.340 -0.000 0.000 0.295 59 R C 0.045 176.327 176.300 -0.029 0.000 0.963 59 R CA -0.478 55.612 56.100 -0.017 0.000 0.883 59 R CB 1.679 31.972 30.300 -0.011 0.000 1.171 59 R HN 0.718 nan 8.270 nan 0.000 0.450 60 T N 0.081 114.582 114.554 -0.090 0.000 2.909 60 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 60 T C 0.037 174.723 174.700 -0.023 0.000 1.005 60 T CA -0.575 61.496 62.100 -0.049 0.000 1.084 60 T CB 1.413 70.213 68.868 -0.114 0.000 0.975 60 T HN 0.584 nan 8.240 nan 0.000 0.509 61 S N 0.521 116.262 115.700 0.067 0.000 2.579 61 S HA 0.737 5.207 4.470 -0.000 0.000 0.272 61 S C -0.414 174.257 174.600 0.118 0.000 1.141 61 S CA -0.933 57.315 58.200 0.080 0.000 0.843 61 S CB 1.138 64.401 63.200 0.105 0.000 1.122 61 S HN 1.336 nan 8.310 nan 0.000 0.468 62 A N 1.149 124.013 122.820 0.073 0.000 2.425 62 A HA 0.466 4.786 4.320 -0.000 0.000 0.249 62 A C 0.434 178.033 177.584 0.024 0.000 1.084 62 A CA -0.369 51.693 52.037 0.042 0.000 0.781 62 A CB -0.393 18.620 19.000 0.022 0.000 1.019 62 A HN 1.168 nan 8.150 nan 0.000 0.490 63 Y N 1.842 121.987 120.300 -0.258 0.000 2.242 63 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 63 Y C 1.081 176.891 175.900 -0.150 0.000 1.137 63 Y CA 1.862 59.681 58.100 -0.467 0.000 1.181 63 Y CB 0.113 38.299 38.460 -0.456 0.000 0.989 63 Y HN 0.645 nan 8.280 nan 0.000 0.527 64 R N 0.017 120.534 120.500 0.028 0.000 2.584 64 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 64 R C -1.931 174.377 176.300 0.013 0.000 1.046 64 R CA -0.655 55.447 56.100 0.005 0.000 0.906 64 R CB 1.968 32.309 30.300 0.068 0.000 1.215 64 R HN -0.005 nan 8.270 nan 0.000 0.449 65 I N 1.731 122.301 120.570 0.000 0.000 2.498 65 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 65 I C -0.799 175.314 176.117 -0.007 0.000 1.032 65 I CA -0.630 60.668 61.300 -0.003 0.000 1.073 65 I CB 2.170 40.169 38.000 -0.002 0.000 1.251 65 I HN 0.682 nan 8.210 nan 0.000 0.426 66 A N 5.504 128.316 122.820 -0.013 0.000 2.422 66 A HA 0.631 4.951 4.320 -0.000 0.000 0.302 66 A C -0.976 176.598 177.584 -0.017 0.000 1.041 66 A CA -0.611 51.419 52.037 -0.012 0.000 0.708 66 A CB 1.374 20.368 19.000 -0.010 0.000 1.257 66 A HN 0.702 nan 8.150 nan 0.000 0.414 67 E N 0.602 120.795 120.200 -0.012 0.000 2.301 67 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 67 E C -0.842 175.755 176.600 -0.005 0.000 1.030 67 E CA -0.576 55.818 56.400 -0.010 0.000 0.852 67 E CB 1.781 31.476 29.700 -0.009 0.000 1.060 67 E HN 0.377 nan 8.360 nan 0.000 0.401 68 V N 4.341 124.257 119.914 0.004 0.000 2.364 68 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 68 V C 0.065 176.165 176.094 0.009 0.000 1.036 68 V CA -0.307 62.009 62.300 0.026 0.000 0.880 68 V CB 0.441 32.309 31.823 0.076 0.000 0.991 68 V HN 0.562 nan 8.190 nan 0.000 0.460 69 R N 5.528 126.025 120.500 -0.006 0.000 2.686 69 R HA 0.538 4.878 4.340 -0.000 0.000 0.283 69 R C -2.847 173.423 176.300 -0.050 0.000 0.978 69 R CA -1.772 54.304 56.100 -0.039 0.000 0.897 69 R CB 2.749 33.024 30.300 -0.042 0.000 1.192 69 R HN 0.429 nan 8.270 nan 0.000 0.457 70 P HA 0.123 nan 4.420 nan 0.000 0.285 70 P C -0.519 176.715 177.300 -0.110 0.000 1.259 70 P CA -0.371 62.683 63.100 -0.077 0.000 0.794 70 P CB 1.197 32.845 31.700 -0.086 0.000 0.940 71 Q N 0.712 120.413 119.800 -0.165 0.000 2.280 71 Q HA 0.264 4.604 4.340 -0.000 0.000 0.201 71 Q C -0.005 175.863 176.000 -0.221 0.000 0.890 71 Q CA -0.057 55.571 55.803 -0.293 0.000 0.947 71 Q CB 0.706 29.017 28.738 -0.713 0.000 1.081 71 Q HN 0.248 nan 8.270 nan 0.000 0.502 72 V N 0.199 120.036 119.914 -0.129 0.000 2.969 72 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 72 V C -0.656 175.436 176.094 -0.003 0.000 1.192 72 V CA -0.647 61.603 62.300 -0.083 0.000 0.962 72 V CB 2.571 34.260 31.823 -0.223 0.000 1.045 72 V HN 0.029 nan 8.190 nan 0.000 0.428 73 S N 2.112 117.875 115.700 0.105 0.000 2.610 73 S HA 0.945 5.415 4.470 -0.000 0.000 0.273 73 S C 0.362 175.078 174.600 0.194 0.000 1.274 73 S CA 0.293 58.558 58.200 0.108 0.000 1.023 73 S CB 1.625 64.878 63.200 0.088 0.000 0.962 73 S HN 1.541 nan 8.310 nan 0.000 0.523 74 G N 0.373 109.242 108.800 0.116 0.000 2.351 74 G HA2 0.305 4.265 3.960 -0.000 0.000 0.279 74 G HA3 0.305 4.265 3.960 -0.000 0.000 0.279 74 G C -1.901 173.040 174.900 0.068 0.000 1.297 74 G CA -0.962 44.214 45.100 0.128 0.000 0.886 74 G HN 0.605 nan 8.290 nan 0.000 0.493 75 I N 1.136 121.748 120.570 0.070 0.000 2.359 75 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 75 I C 0.186 176.333 176.117 0.051 0.000 0.987 75 I CA -0.936 60.392 61.300 0.046 0.000 1.225 75 I CB 1.551 39.574 38.000 0.038 0.000 1.366 75 I HN 0.261 nan 8.210 nan 0.000 0.466 76 I N 7.372 127.965 120.570 0.038 0.000 2.578 76 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 76 I C 0.938 177.097 176.117 0.070 0.000 1.126 76 I CA 0.446 61.784 61.300 0.063 0.000 1.380 76 I CB 0.267 38.307 38.000 0.066 0.000 1.408 76 I HN 0.644 nan 8.210 nan 0.000 0.532 77 L N 7.128 128.397 121.223 0.076 0.000 2.068 77 L HA 0.081 4.421 4.340 -0.000 0.000 0.204 77 L C 0.970 177.871 176.870 0.050 0.000 1.076 77 L CA 1.685 56.560 54.840 0.058 0.000 0.753 77 L CB -0.064 42.029 42.059 0.056 0.000 0.910 77 L HN 0.558 nan 8.230 nan 0.000 0.439 78 K N -0.896 119.544 120.400 0.067 0.000 2.546 78 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 78 K C -1.206 175.411 176.600 0.028 0.000 0.937 78 K CA -0.775 55.529 56.287 0.029 0.000 0.833 78 K CB 2.119 34.622 32.500 0.005 0.000 1.378 78 K HN -0.103 nan 8.250 nan 0.000 0.432 79 R N 2.569 123.012 120.500 -0.094 0.000 2.294 79 R HA 0.302 4.642 4.340 -0.000 0.000 0.319 79 R C -0.018 176.070 176.300 -0.353 0.000 0.984 79 R CA -0.286 55.606 56.100 -0.347 0.000 0.861 79 R CB 0.667 30.653 30.300 -0.524 0.000 1.104 79 R HN 0.587 nan 8.270 nan 0.000 0.451 80 N N 3.826 122.340 118.700 -0.311 0.000 2.236 80 N HA 0.050 4.790 4.740 -0.000 0.000 0.196 80 N C -0.726 174.740 175.510 -0.073 0.000 1.114 80 N CA 0.195 53.168 53.050 -0.129 0.000 0.859 80 N CB 0.389 38.868 38.487 -0.013 0.000 0.982 80 N HN 0.372 nan 8.380 nan 0.000 0.493 81 F N -0.103 119.741 119.950 -0.176 0.000 2.538 81 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 81 F C 0.035 175.768 175.800 -0.110 0.000 1.066 81 F CA -1.372 56.546 58.000 -0.136 0.000 0.946 81 F CB 1.051 39.957 39.000 -0.156 0.000 1.199 81 F HN -0.421 nan 8.300 nan 0.000 0.473 82 K N 1.620 122.059 120.400 0.064 0.000 2.218 82 K HA 0.198 4.518 4.320 -0.000 0.000 0.276 82 K C -0.628 176.092 176.600 0.201 0.000 1.022 82 K CA -0.555 55.749 56.287 0.027 0.000 0.946 82 K CB 0.871 33.380 32.500 0.015 0.000 1.000 82 K HN 0.686 nan 8.250 nan 0.000 0.468 83 E N 0.491 120.773 120.200 0.137 0.000 2.366 83 E HA 0.079 4.429 4.350 -0.000 0.000 0.266 83 E C 0.703 177.365 176.600 0.103 0.000 1.015 83 E CA 0.293 56.810 56.400 0.194 0.000 0.906 83 E CB 0.481 30.256 29.700 0.124 0.000 0.979 83 E HN 0.863 nan 8.360 nan 0.000 0.443 84 G N 2.680 111.527 108.800 0.079 0.000 2.141 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 84 G C 0.242 175.144 174.900 0.004 0.000 0.984 84 G CA 0.252 45.367 45.100 0.023 0.000 0.660 84 G HN 0.632 nan 8.290 nan 0.000 0.525 85 S N -0.513 115.196 115.700 0.016 0.000 2.690 85 S HA 0.675 5.145 4.470 -0.000 0.000 0.291 85 S C -0.476 174.085 174.600 -0.064 0.000 1.138 85 S CA -0.728 57.467 58.200 -0.008 0.000 1.013 85 S CB 2.315 65.532 63.200 0.030 0.000 1.053 85 S HN 0.093 nan 8.310 nan 0.000 0.539 86 D N 0.919 121.264 120.400 -0.091 0.000 2.308 86 D HA 0.414 5.054 4.640 -0.000 0.000 0.251 86 D C -0.544 175.693 176.300 -0.105 0.000 1.127 86 D CA 0.080 53.988 54.000 -0.153 0.000 0.876 86 D CB 0.727 41.400 40.800 -0.212 0.000 1.176 86 D HN 0.316 nan 8.370 nan 0.000 0.446 87 I N 2.226 122.724 120.570 -0.121 0.000 2.646 87 I HA 0.181 4.351 4.170 -0.000 0.000 0.299 87 I C 0.300 176.371 176.117 -0.076 0.000 1.036 87 I CA -0.859 60.382 61.300 -0.098 0.000 1.074 87 I CB 1.843 39.752 38.000 -0.152 0.000 1.258 87 I HN 0.161 nan 8.210 nan 0.000 0.430 88 E N 3.076 123.246 120.200 -0.050 0.000 2.179 88 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 88 E C -0.450 176.132 176.600 -0.030 0.000 0.945 88 E CA -0.769 55.611 56.400 -0.033 0.000 0.792 88 E CB 2.090 31.779 29.700 -0.018 0.000 1.125 88 E HN 0.647 nan 8.360 nan 0.000 0.397 89 A N 1.273 124.079 122.820 -0.022 0.000 2.565 89 A HA 0.346 4.666 4.320 -0.000 0.000 0.237 89 A C 1.315 178.892 177.584 -0.011 0.000 1.053 89 A CA 1.074 53.102 52.037 -0.015 0.000 0.755 89 A CB -0.357 18.640 19.000 -0.005 0.000 0.980 89 A HN 0.850 nan 8.150 nan 0.000 0.506 90 G N 0.793 109.588 108.800 -0.008 0.000 2.234 90 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 90 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 90 G C 0.349 175.243 174.900 -0.008 0.000 0.987 90 G CA 0.262 45.357 45.100 -0.009 0.000 0.625 90 G HN 1.433 nan 8.290 nan 0.000 0.532 91 V N 1.359 121.269 119.914 -0.007 0.000 2.649 91 V HA 0.555 4.675 4.120 -0.000 0.000 0.292 91 V C 1.345 177.447 176.094 0.012 0.000 1.055 91 V CA 0.447 62.746 62.300 -0.001 0.000 1.023 91 V CB 1.685 33.506 31.823 -0.004 0.000 0.992 91 V HN 0.632 nan 8.190 nan 0.000 0.480 92 S N 3.995 119.708 115.700 0.021 0.000 2.509 92 S HA 0.167 4.637 4.470 -0.000 0.000 0.287 92 S C 0.837 175.477 174.600 0.067 0.000 1.248 92 S CA -0.267 57.960 58.200 0.046 0.000 1.089 92 S CB -0.183 63.040 63.200 0.037 0.000 0.900 92 S HN 0.559 nan 8.310 nan 0.000 0.496 93 L N 4.758 126.042 121.223 0.102 0.000 2.200 93 L HA 0.294 4.634 4.340 -0.000 0.000 0.200 93 L C -0.317 176.587 176.870 0.057 0.000 1.072 93 L CA 0.343 55.258 54.840 0.124 0.000 0.787 93 L CB -0.045 42.039 42.059 0.041 0.000 0.957 93 L HN 0.601 nan 8.230 nan 0.000 0.459 94 Y N -0.877 119.528 120.300 0.174 0.000 2.477 94 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 94 Y C -0.297 175.642 175.900 0.064 0.000 0.981 94 Y CA -1.134 57.036 58.100 0.116 0.000 1.033 94 Y CB 1.580 40.109 38.460 0.116 0.000 1.245 94 Y HN -0.141 nan 8.280 nan 0.000 0.455 95 Q N 2.659 122.579 119.800 0.201 0.000 2.340 95 Q HA 0.508 4.848 4.340 -0.000 0.000 0.259 95 Q C -1.342 174.728 176.000 0.117 0.000 0.964 95 Q CA -0.178 55.699 55.803 0.123 0.000 0.900 95 Q CB 0.756 29.540 28.738 0.076 0.000 1.228 95 Q HN 0.690 nan 8.270 nan 0.000 0.449 96 I N 3.096 123.720 120.570 0.090 0.000 2.441 96 I HA 0.065 4.235 4.170 -0.000 0.000 0.287 96 I C 0.241 176.410 176.117 0.087 0.000 1.049 96 I CA -0.382 60.964 61.300 0.075 0.000 1.381 96 I CB 0.775 38.803 38.000 0.046 0.000 1.409 96 I HN 0.664 nan 8.210 nan 0.000 0.523 97 D N 9.501 129.958 120.400 0.096 0.000 2.451 97 D HA -0.010 4.630 4.640 -0.000 0.000 0.254 97 D C -1.613 174.777 176.300 0.150 0.000 1.204 97 D CA -1.347 52.712 54.000 0.099 0.000 0.896 97 D CB 0.923 41.772 40.800 0.082 0.000 1.136 97 D HN 0.244 nan 8.370 nan 0.000 0.499 98 P HA 0.154 nan 4.420 nan 0.000 0.262 98 P C 0.752 178.159 177.300 0.179 0.000 1.304 98 P CA -0.027 63.185 63.100 0.185 0.000 0.859 98 P CB 0.436 32.199 31.700 0.105 0.000 1.310 99 A N 1.482 124.373 122.820 0.119 0.000 1.851 99 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 99 A C 2.355 179.978 177.584 0.064 0.000 1.195 99 A CA 3.003 55.087 52.037 0.079 0.000 0.622 99 A CB -1.962 17.068 19.000 0.050 0.000 0.831 99 A HN 0.366 nan 8.150 nan 0.000 0.444 100 T N -3.156 111.409 114.554 0.018 0.000 2.788 100 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 100 T C 1.768 176.414 174.700 -0.090 0.000 1.044 100 T CA 1.736 63.789 62.100 -0.077 0.000 1.139 100 T CB -0.664 68.088 68.868 -0.192 0.000 0.867 100 T HN 0.457 nan 8.240 nan 0.000 0.454 101 Y N 1.666 121.992 120.300 0.043 0.000 2.163 101 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 101 Y C 3.051 178.999 175.900 0.081 0.000 1.136 101 Y CA 1.208 59.338 58.100 0.051 0.000 1.147 101 Y CB -0.797 37.683 38.460 0.034 0.000 0.987 101 Y HN 0.222 nan 8.280 nan 0.000 0.509 102 Q N 0.775 120.717 119.800 0.235 0.000 2.133 102 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 102 Q C 2.248 178.359 176.000 0.185 0.000 0.991 102 Q CA 2.116 58.043 55.803 0.207 0.000 0.867 102 Q CB -0.547 28.281 28.738 0.149 0.000 0.911 102 Q HN 0.439 nan 8.270 nan 0.000 0.417 103 A N -0.925 121.963 122.820 0.113 0.000 1.873 103 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 103 A C 2.311 179.940 177.584 0.076 0.000 1.186 103 A CA 1.960 54.037 52.037 0.068 0.000 0.616 103 A CB -1.110 17.906 19.000 0.026 0.000 0.823 103 A HN 0.514 nan 8.150 nan 0.000 0.442 104 T N -1.250 113.355 114.554 0.084 0.000 2.759 104 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 104 T C 1.795 176.595 174.700 0.167 0.000 1.042 104 T CA 1.758 63.913 62.100 0.092 0.000 1.140 104 T CB -0.438 68.473 68.868 0.072 0.000 0.864 104 T HN 0.515 nan 8.240 nan 0.000 0.455 105 Y N 2.524 122.858 120.300 0.056 0.000 2.114 105 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 105 Y C 2.080 177.999 175.900 0.031 0.000 1.143 105 Y CA 1.122 59.252 58.100 0.050 0.000 1.135 105 Y CB -0.701 37.794 38.460 0.060 0.000 0.980 105 Y HN 0.150 nan 8.280 nan 0.000 0.499 106 D N -0.799 119.583 120.400 -0.029 0.000 2.149 106 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 106 D C 2.364 178.613 176.300 -0.084 0.000 0.990 106 D CA 1.591 55.517 54.000 -0.124 0.000 0.839 106 D CB -0.326 40.447 40.800 -0.046 0.000 0.948 106 D HN 0.303 nan 8.370 nan 0.000 0.460 107 S N 0.567 116.253 115.700 -0.023 0.000 2.343 107 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 107 S C 2.167 176.755 174.600 -0.021 0.000 1.033 107 S CA 1.272 59.463 58.200 -0.015 0.000 1.014 107 S CB -0.343 62.861 63.200 0.006 0.000 0.915 107 S HN 0.381 nan 8.310 nan 0.000 0.435 108 A N 1.341 124.163 122.820 0.002 0.000 1.978 108 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 108 A C 2.010 179.575 177.584 -0.032 0.000 1.170 108 A CA 1.724 53.768 52.037 0.012 0.000 0.636 108 A CB -0.457 18.588 19.000 0.075 0.000 0.810 108 A HN 0.462 nan 8.150 nan 0.000 0.448 109 K N -0.989 119.345 120.400 -0.109 0.000 2.217 109 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 109 K C 1.991 178.536 176.600 -0.092 0.000 1.051 109 K CA 0.881 57.080 56.287 -0.147 0.000 0.952 109 K CB -0.270 32.050 32.500 -0.300 0.000 0.736 109 K HN 0.472 nan 8.250 nan 0.000 0.453 110 G N 0.817 109.572 108.800 -0.074 0.000 2.430 110 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 110 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 110 G C 0.941 175.821 174.900 -0.033 0.000 1.146 110 G CA 0.479 45.549 45.100 -0.050 0.000 0.793 110 G HN 0.160 nan 8.290 nan 0.000 0.537 111 D N 0.195 120.579 120.400 -0.026 0.000 2.183 111 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 111 D C 2.352 178.643 176.300 -0.015 0.000 0.969 111 D CA 0.280 54.271 54.000 -0.015 0.000 0.842 111 D CB 0.000 40.797 40.800 -0.006 0.000 0.957 111 D HN 0.234 nan 8.370 nan 0.000 0.484 112 L N 1.313 122.525 121.223 -0.019 0.000 2.027 112 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 112 L C 2.199 179.058 176.870 -0.019 0.000 1.074 112 L CA 1.682 56.513 54.840 -0.016 0.000 0.745 112 L CB -0.889 41.160 42.059 -0.016 0.000 0.898 112 L HN -0.045 nan 8.230 nan 0.000 0.433 113 A N -0.629 122.175 122.820 -0.027 0.000 1.908 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 113 A C 2.341 179.913 177.584 -0.020 0.000 1.181 113 A CA 2.166 54.187 52.037 -0.026 0.000 0.627 113 A CB -0.539 18.442 19.000 -0.032 0.000 0.818 113 A HN 0.525 nan 8.150 nan 0.000 0.445 114 K N -0.473 119.915 120.400 -0.019 0.000 2.025 114 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 114 K C 2.380 178.971 176.600 -0.015 0.000 1.049 114 K CA 1.091 57.368 56.287 -0.016 0.000 0.933 114 K CB -0.359 32.132 32.500 -0.015 0.000 0.714 114 K HN 0.426 nan 8.250 nan 0.000 0.438 115 A N 1.805 124.617 122.820 -0.013 0.000 1.908 115 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 115 A C 2.085 179.661 177.584 -0.013 0.000 1.181 115 A CA 1.550 53.580 52.037 -0.012 0.000 0.627 115 A CB -0.515 18.480 19.000 -0.009 0.000 0.818 115 A HN 0.321 nan 8.150 nan 0.000 0.445 116 Q N -0.618 119.174 119.800 -0.013 0.000 2.119 116 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 116 Q C 2.423 178.414 176.000 -0.016 0.000 0.972 116 Q CA 1.256 57.051 55.803 -0.014 0.000 0.847 116 Q CB -0.438 28.293 28.738 -0.013 0.000 0.903 116 Q HN 0.679 nan 8.270 nan 0.000 0.433 117 A N 1.835 124.645 122.820 -0.016 0.000 1.858 117 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 117 A C 2.449 180.021 177.584 -0.020 0.000 1.190 117 A CA 1.784 53.811 52.037 -0.017 0.000 0.617 117 A CB -0.925 18.066 19.000 -0.016 0.000 0.827 117 A HN 0.383 nan 8.150 nan 0.000 0.443 118 A N -0.077 122.731 122.820 -0.019 0.000 1.873 118 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 118 A C 2.554 180.123 177.584 -0.026 0.000 1.193 118 A CA 2.719 54.743 52.037 -0.022 0.000 0.629 118 A CB -1.236 17.753 19.000 -0.019 0.000 0.826 118 A HN 1.210 nan 8.150 nan 0.000 0.447 119 A N 0.060 122.866 122.820 -0.023 0.000 1.908 119 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 119 A C 1.985 179.552 177.584 -0.029 0.000 1.181 119 A CA 2.327 54.349 52.037 -0.026 0.000 0.627 119 A CB -0.808 18.180 19.000 -0.020 0.000 0.818 119 A HN 0.659 nan 8.150 nan 0.000 0.445 120 N N -0.087 118.598 118.700 -0.025 0.000 2.120 120 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 120 N C 1.449 176.939 175.510 -0.033 0.000 1.024 120 N CA 1.733 54.768 53.050 -0.025 0.000 0.852 120 N CB -0.387 38.088 38.487 -0.020 0.000 1.003 120 N HN 0.495 nan 8.380 nan 0.000 0.424 121 I N -0.036 120.513 120.570 -0.035 0.000 2.315 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 121 I C 2.077 178.156 176.117 -0.063 0.000 1.117 121 I CA 1.093 62.368 61.300 -0.043 0.000 1.404 121 I CB -0.170 37.809 38.000 -0.035 0.000 1.071 121 I HN 0.245 nan 8.210 nan 0.000 0.419 122 A N -0.461 122.322 122.820 -0.063 0.000 1.970 122 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 122 A C 2.163 179.691 177.584 -0.094 0.000 1.170 122 A CA 1.219 53.206 52.037 -0.084 0.000 0.645 122 A CB -0.390 18.569 19.000 -0.068 0.000 0.816 122 A HN 0.375 nan 8.150 nan 0.000 0.447 123 Q N 0.238 119.998 119.800 -0.066 0.000 2.079 123 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 123 Q C 1.795 177.761 176.000 -0.056 0.000 0.974 123 Q CA 1.545 57.316 55.803 -0.053 0.000 0.840 123 Q CB -0.532 28.186 28.738 -0.033 0.000 0.898 123 Q HN 0.644 nan 8.270 nan 0.000 0.430 124 L N 0.051 121.238 121.223 -0.061 0.000 2.131 124 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 124 L C 2.380 179.187 176.870 -0.106 0.000 1.092 124 L CA 1.703 56.507 54.840 -0.060 0.000 0.759 124 L CB -0.927 41.103 42.059 -0.048 0.000 0.903 124 L HN 0.431 nan 8.230 nan 0.000 0.435 125 T N -4.023 110.423 114.554 -0.181 0.000 2.985 125 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 125 T C 1.821 176.256 174.700 -0.443 0.000 1.076 125 T CA 0.605 62.476 62.100 -0.382 0.000 1.135 125 T CB -0.385 68.194 68.868 -0.482 0.000 0.890 125 T HN 0.045 nan 8.240 nan 0.000 0.480 126 V N 3.069 122.857 119.914 -0.210 0.000 2.295 126 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 126 V C 2.627 178.792 176.094 0.119 0.000 1.049 126 V CA 2.061 64.337 62.300 -0.040 0.000 1.024 126 V CB -0.788 31.003 31.823 -0.054 0.000 0.648 126 V HN 0.514 nan 8.190 nan 0.000 0.447 127 N N 0.203 118.931 118.700 0.046 0.000 2.120 127 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 127 N C 1.919 177.483 175.510 0.090 0.000 1.024 127 N CA 1.285 54.379 53.050 0.073 0.000 0.852 127 N CB -0.426 38.080 38.487 0.032 0.000 1.003 127 N HN 0.453 nan 8.380 nan 0.000 0.424 128 R N -0.257 120.283 120.500 0.066 0.000 2.083 128 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 128 R C 1.838 178.307 176.300 0.282 0.000 1.137 128 R CA 1.219 57.396 56.100 0.129 0.000 0.951 128 R CB -0.306 30.055 30.300 0.103 0.000 0.851 128 R HN 0.263 nan 8.270 nan 0.000 0.434 129 Y N 0.904 121.268 120.300 0.108 0.000 2.200 129 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 129 Y C 2.445 178.363 175.900 0.029 0.000 1.137 129 Y CA 0.743 58.925 58.100 0.136 0.000 1.163 129 Y CB -0.879 37.756 38.460 0.292 0.000 0.988 129 Y HN 0.189 nan 8.280 nan 0.000 0.518 130 Q N 1.025 120.955 119.800 0.216 0.000 2.112 130 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 130 Q C 1.835 177.791 176.000 -0.073 0.000 0.987 130 Q CA 2.389 58.141 55.803 -0.085 0.000 0.858 130 Q CB -0.093 28.687 28.738 0.070 0.000 0.905 130 Q HN 0.621 nan 8.270 nan 0.000 0.420 131 K N -0.656 119.751 120.400 0.013 0.000 2.487 131 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 131 K C 1.338 177.933 176.600 -0.008 0.000 1.027 131 K CA 0.434 56.719 56.287 -0.003 0.000 1.054 131 K CB 0.204 32.710 32.500 0.010 0.000 0.824 131 K HN 0.221 nan 8.250 nan 0.000 0.510 132 L N 1.279 122.504 121.223 0.002 0.000 2.640 132 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 132 L C 0.333 177.191 176.870 -0.020 0.000 1.123 132 L CA -0.430 54.412 54.840 0.004 0.000 0.900 132 L CB 0.177 42.254 42.059 0.029 0.000 1.146 132 L HN 0.130 nan 8.230 nan 0.000 0.484 133 L N 0.440 121.613 121.223 -0.082 0.000 2.514 133 L HA 0.098 4.438 4.340 -0.000 0.000 0.280 133 L C 1.443 178.278 176.870 -0.058 0.000 1.223 133 L CA 0.953 55.726 54.840 -0.112 0.000 0.864 133 L CB 0.198 42.124 42.059 -0.220 0.000 1.118 133 L HN 0.364 nan 8.230 nan 0.000 0.494 134 G N 1.191 109.966 108.800 -0.041 0.000 2.179 134 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 134 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 134 G C 0.245 175.150 174.900 0.008 0.000 0.977 134 G CA 0.311 45.399 45.100 -0.020 0.000 0.641 134 G HN 0.817 nan 8.290 nan 0.000 0.533 135 T N -3.142 111.434 114.554 0.036 0.000 2.942 135 T HA 0.625 4.975 4.350 -0.000 0.000 0.289 135 T C 1.049 175.794 174.700 0.075 0.000 1.044 135 T CA 0.262 62.425 62.100 0.105 0.000 1.023 135 T CB 1.589 70.580 68.868 0.205 0.000 1.123 135 T HN 0.154 nan 8.240 nan 0.000 0.512 136 Q N -0.328 119.470 119.800 -0.003 0.000 2.528 136 Q HA -0.156 4.184 4.340 -0.000 0.000 0.217 136 Q C 0.438 176.165 176.000 -0.455 0.000 0.988 136 Q CA 1.724 57.331 55.803 -0.328 0.000 0.900 136 Q CB -0.592 27.776 28.738 -0.617 0.000 0.947 136 Q HN 0.793 nan 8.270 nan 0.000 0.502 137 Y N -1.525 118.746 120.300 -0.049 0.000 2.444 137 Y HA 0.317 4.867 4.550 -0.000 0.000 0.249 137 Y C 0.351 176.192 175.900 -0.099 0.000 1.134 137 Y CA -0.446 57.618 58.100 -0.059 0.000 1.261 137 Y CB 0.959 39.394 38.460 -0.043 0.000 1.143 137 Y HN 0.005 nan 8.280 nan 0.000 0.523 138 I N -1.116 119.447 120.570 -0.012 0.000 3.066 138 I HA 0.406 4.576 4.170 -0.000 0.000 0.307 138 I C -1.022 175.048 176.117 -0.078 0.000 1.366 138 I CA -0.802 60.436 61.300 -0.104 0.000 0.972 138 I CB 1.896 39.781 38.000 -0.191 0.000 1.307 138 I HN -0.144 nan 8.210 nan 0.000 0.470 139 S N 3.984 119.638 115.700 -0.076 0.000 2.568 139 S HA 0.481 4.952 4.470 -0.000 0.000 0.293 139 S C 0.618 175.227 174.600 0.014 0.000 1.089 139 S CA -0.604 57.577 58.200 -0.032 0.000 0.945 139 S CB 1.928 65.112 63.200 -0.027 0.000 1.077 139 S HN 0.766 nan 8.310 nan 0.000 0.485 140 K N 0.943 121.362 120.400 0.032 0.000 2.160 140 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 140 K C 1.854 178.522 176.600 0.114 0.000 1.047 140 K CA 1.851 58.191 56.287 0.088 0.000 0.930 140 K CB -0.272 32.265 32.500 0.061 0.000 0.720 140 K HN 0.786 nan 8.250 nan 0.000 0.450 141 Q N 0.059 119.898 119.800 0.066 0.000 2.079 141 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 141 Q C 1.914 177.957 176.000 0.071 0.000 0.974 141 Q CA 1.508 57.345 55.803 0.057 0.000 0.840 141 Q CB 0.019 28.776 28.738 0.032 0.000 0.898 141 Q HN 0.399 nan 8.270 nan 0.000 0.430 142 E N -0.020 120.218 120.200 0.063 0.000 2.058 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 142 E C 1.671 178.386 176.600 0.190 0.000 0.997 142 E CA 1.249 57.691 56.400 0.071 0.000 0.801 142 E CB -0.152 29.516 29.700 -0.054 0.000 0.746 142 E HN 0.320 nan 8.360 nan 0.000 0.450 143 Y N 1.935 122.280 120.300 0.076 0.000 2.145 143 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 143 Y C 1.709 177.681 175.900 0.121 0.000 1.145 143 Y CA 1.686 59.884 58.100 0.163 0.000 1.148 143 Y CB -0.094 38.429 38.460 0.105 0.000 0.981 143 Y HN -0.024 nan 8.280 nan 0.000 0.507 144 D N -0.241 120.201 120.400 0.070 0.000 2.182 144 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 144 D C 2.001 178.273 176.300 -0.047 0.000 0.986 144 D CA 1.422 55.405 54.000 -0.028 0.000 0.847 144 D CB -0.264 40.560 40.800 0.040 0.000 0.942 144 D HN 0.396 nan 8.370 nan 0.000 0.467 145 Q N 0.635 120.439 119.800 0.008 0.000 2.083 145 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 145 Q C 1.891 177.885 176.000 -0.010 0.000 0.969 145 Q CA 1.650 57.460 55.803 0.012 0.000 0.838 145 Q CB -0.407 28.361 28.738 0.049 0.000 0.900 145 Q HN 0.161 nan 8.270 nan 0.000 0.436 146 A N -0.004 122.818 122.820 0.003 0.000 1.898 146 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 146 A C 1.918 179.404 177.584 -0.163 0.000 1.181 146 A CA 1.291 53.292 52.037 -0.060 0.000 0.620 146 A CB -0.722 18.268 19.000 -0.015 0.000 0.819 146 A HN 0.416 nan 8.150 nan 0.000 0.442 147 L N -0.291 120.770 121.223 -0.270 0.000 2.043 147 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 147 L C 2.925 179.715 176.870 -0.133 0.000 1.075 147 L CA 2.007 56.693 54.840 -0.258 0.000 0.752 147 L CB -1.016 40.849 42.059 -0.324 0.000 0.891 147 L HN 0.418 nan 8.230 nan 0.000 0.432 148 A N -1.102 121.661 122.820 -0.095 0.000 1.898 148 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 148 A C 1.984 179.540 177.584 -0.048 0.000 1.181 148 A CA 1.663 53.667 52.037 -0.056 0.000 0.620 148 A CB -0.566 18.412 19.000 -0.036 0.000 0.819 148 A HN 0.419 nan 8.150 nan 0.000 0.442 149 D N 0.380 120.749 120.400 -0.051 0.000 2.097 149 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 149 D C 2.285 178.555 176.300 -0.050 0.000 0.989 149 D CA 1.615 55.589 54.000 -0.044 0.000 0.827 149 D CB -0.629 40.145 40.800 -0.044 0.000 0.966 149 D HN 0.395 nan 8.370 nan 0.000 0.456 150 A N 1.145 123.924 122.820 -0.069 0.000 1.859 150 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 150 A C 2.129 179.685 177.584 -0.047 0.000 1.198 150 A CA 2.075 54.074 52.037 -0.064 0.000 0.629 150 A CB -0.858 18.094 19.000 -0.080 0.000 0.830 150 A HN 0.167 nan 8.150 nan 0.000 0.446 151 Q N -0.410 119.362 119.800 -0.048 0.000 2.112 151 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 151 Q C 2.243 178.228 176.000 -0.026 0.000 0.987 151 Q CA 2.514 58.297 55.803 -0.034 0.000 0.858 151 Q CB -0.323 28.395 28.738 -0.033 0.000 0.905 151 Q HN 0.855 nan 8.270 nan 0.000 0.420 152 Q N -0.611 119.174 119.800 -0.027 0.000 2.050 152 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 152 Q C 1.911 177.900 176.000 -0.018 0.000 0.980 152 Q CA 1.869 57.660 55.803 -0.020 0.000 0.840 152 Q CB -0.226 28.501 28.738 -0.019 0.000 0.898 152 Q HN 0.414 nan 8.270 nan 0.000 0.424 153 A N 0.507 123.313 122.820 -0.023 0.000 1.930 153 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 153 A C 1.681 179.254 177.584 -0.017 0.000 1.175 153 A CA 1.669 53.693 52.037 -0.021 0.000 0.627 153 A CB -0.748 18.236 19.000 -0.027 0.000 0.815 153 A HN 0.622 nan 8.150 nan 0.000 0.443 154 N N 0.128 118.817 118.700 -0.019 0.000 2.188 154 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 154 N C 1.917 177.422 175.510 -0.009 0.000 1.018 154 N CA 1.030 54.072 53.050 -0.014 0.000 0.858 154 N CB -0.254 38.224 38.487 -0.016 0.000 0.989 154 N HN 0.484 nan 8.380 nan 0.000 0.426 155 A N 1.130 123.945 122.820 -0.009 0.000 1.908 155 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 155 A C 2.307 179.889 177.584 -0.003 0.000 1.181 155 A CA 1.750 53.784 52.037 -0.005 0.000 0.627 155 A CB -0.876 18.120 19.000 -0.006 0.000 0.818 155 A HN 0.350 nan 8.150 nan 0.000 0.445 156 A N -0.651 122.166 122.820 -0.005 0.000 1.873 156 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 156 A C 2.237 179.820 177.584 -0.002 0.000 1.186 156 A CA 1.700 53.734 52.037 -0.004 0.000 0.616 156 A CB -0.988 18.008 19.000 -0.006 0.000 0.823 156 A HN 0.376 nan 8.150 nan 0.000 0.442 157 V N -0.294 119.618 119.914 -0.004 0.000 2.287 157 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 157 V C 2.747 178.843 176.094 0.003 0.000 1.053 157 V CA 2.590 64.889 62.300 -0.002 0.000 1.027 157 V CB -1.247 30.574 31.823 -0.005 0.000 0.646 157 V HN 0.628 nan 8.190 nan 0.000 0.447 158 T N 0.288 114.843 114.554 0.003 0.000 2.570 158 T HA -0.303 4.047 4.350 -0.000 0.000 0.266 158 T C 2.001 176.708 174.700 0.010 0.000 1.071 158 T CA 2.244 64.347 62.100 0.006 0.000 1.172 158 T CB -0.579 68.292 68.868 0.005 0.000 0.864 158 T HN 0.609 nan 8.240 nan 0.000 0.421 159 A N 1.139 123.964 122.820 0.009 0.000 1.940 159 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 159 A C 2.603 180.197 177.584 0.016 0.000 1.176 159 A CA 2.098 54.143 52.037 0.012 0.000 0.631 159 A CB -1.087 17.918 19.000 0.009 0.000 0.814 159 A HN 0.564 nan 8.150 nan 0.000 0.446 160 A N -0.346 122.482 122.820 0.013 0.000 1.933 160 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 160 A C 2.104 179.703 177.584 0.024 0.000 1.175 160 A CA 1.799 53.846 52.037 0.016 0.000 0.628 160 A CB -0.399 18.605 19.000 0.007 0.000 0.814 160 A HN 0.553 nan 8.150 nan 0.000 0.444 161 K N -0.314 120.099 120.400 0.023 0.000 2.026 161 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 161 K C 2.330 178.955 176.600 0.042 0.000 1.048 161 K CA 1.135 57.441 56.287 0.031 0.000 0.929 161 K CB -0.373 32.142 32.500 0.024 0.000 0.713 161 K HN 0.434 nan 8.250 nan 0.000 0.439 162 A N 1.514 124.355 122.820 0.035 0.000 1.917 162 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 162 A C 2.348 179.962 177.584 0.051 0.000 1.182 162 A CA 2.169 54.229 52.037 0.038 0.000 0.633 162 A CB -0.770 18.247 19.000 0.029 0.000 0.819 162 A HN 0.385 nan 8.150 nan 0.000 0.448 163 A N -0.849 122.002 122.820 0.051 0.000 1.898 163 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 163 A C 2.238 179.881 177.584 0.098 0.000 1.181 163 A CA 1.608 53.683 52.037 0.063 0.000 0.620 163 A CB -0.850 18.180 19.000 0.049 0.000 0.819 163 A HN 0.377 nan 8.150 nan 0.000 0.442 164 V N 0.167 120.145 119.914 0.105 0.000 2.261 164 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 164 V C 2.647 178.867 176.094 0.209 0.000 1.047 164 V CA 2.525 64.933 62.300 0.179 0.000 1.015 164 V CB -0.722 31.182 31.823 0.134 0.000 0.642 164 V HN 0.742 nan 8.190 nan 0.000 0.446 165 E N 0.343 120.618 120.200 0.126 0.000 2.051 165 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 165 E C 2.207 178.844 176.600 0.062 0.000 0.991 165 E CA 2.224 58.674 56.400 0.084 0.000 0.799 165 E CB -0.698 29.038 29.700 0.058 0.000 0.748 165 E HN 0.532 nan 8.360 nan 0.000 0.449 166 T N 0.046 114.642 114.554 0.070 0.000 2.635 166 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 166 T C 1.752 176.496 174.700 0.074 0.000 1.040 166 T CA 2.102 64.243 62.100 0.067 0.000 1.156 166 T CB -0.636 68.272 68.868 0.067 0.000 0.863 166 T HN 0.394 nan 8.240 nan 0.000 0.430 167 A N 0.843 123.728 122.820 0.108 0.000 2.014 167 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 167 A C 2.273 179.841 177.584 -0.026 0.000 1.163 167 A CA 1.312 53.428 52.037 0.131 0.000 0.652 167 A CB -0.481 18.657 19.000 0.231 0.000 0.808 167 A HN 0.386 nan 8.150 nan 0.000 0.449 168 R N -0.888 119.525 120.500 -0.144 0.000 2.081 168 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 168 R C 1.786 177.920 176.300 -0.276 0.000 1.131 168 R CA 1.644 57.437 56.100 -0.513 0.000 0.960 168 R CB -0.301 29.786 30.300 -0.355 0.000 0.856 168 R HN 0.469 nan 8.270 nan 0.000 0.436 169 I N 1.345 121.851 120.570 -0.107 0.000 2.439 169 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 169 I C 1.433 177.568 176.117 0.030 0.000 1.139 169 I CA 1.018 62.294 61.300 -0.041 0.000 1.438 169 I CB -0.140 37.890 38.000 0.051 0.000 1.085 169 I HN 0.151 nan 8.210 nan 0.000 0.427 170 N N 0.040 118.749 118.700 0.015 0.000 2.188 170 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 170 N C 1.760 177.140 175.510 -0.217 0.000 1.018 170 N CA 1.088 54.110 53.050 -0.046 0.000 0.858 170 N CB -0.507 38.029 38.487 0.080 0.000 0.989 170 N HN 0.242 nan 8.380 nan 0.000 0.426 171 L N 1.010 122.142 121.223 -0.152 0.000 1.994 171 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 171 L C 2.019 178.778 176.870 -0.185 0.000 1.071 171 L CA 1.706 56.447 54.840 -0.165 0.000 0.745 171 L CB -1.058 40.906 42.059 -0.159 0.000 0.892 171 L HN 0.140 nan 8.230 nan 0.000 0.431 172 A N -1.442 121.253 122.820 -0.208 0.000 1.986 172 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 172 A C 1.958 179.392 177.584 -0.250 0.000 1.171 172 A CA 1.906 53.798 52.037 -0.242 0.000 0.640 172 A CB -1.184 17.625 19.000 -0.318 0.000 0.811 172 A HN 0.605 nan 8.150 nan 0.000 0.451 173 Y N 0.890 121.092 120.300 -0.163 0.000 2.502 173 Y HA -0.014 4.536 4.550 -0.000 0.000 0.295 173 Y C 2.614 178.411 175.900 -0.172 0.000 1.193 173 Y CA 1.012 59.023 58.100 -0.148 0.000 1.295 173 Y CB -0.549 37.822 38.460 -0.148 0.000 1.059 173 Y HN 0.534 nan 8.280 nan 0.000 0.514 174 T N -2.244 112.260 114.554 -0.083 0.000 3.014 174 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 174 T C 0.777 175.475 174.700 -0.003 0.000 1.078 174 T CA -0.067 61.977 62.100 -0.094 0.000 1.135 174 T CB -0.353 68.440 68.868 -0.126 0.000 0.895 174 T HN 0.314 nan 8.240 nan 0.000 0.480 175 K N 2.081 122.480 120.400 -0.001 0.000 2.285 175 K HA 0.511 4.831 4.320 -0.000 0.000 0.286 175 K C -0.979 175.664 176.600 0.072 0.000 1.072 175 K CA -0.762 55.548 56.287 0.038 0.000 0.913 175 K CB 1.294 33.802 32.500 0.013 0.000 1.067 175 K HN 0.005 nan 8.250 nan 0.000 0.479 176 V N 3.880 123.872 119.914 0.130 0.000 2.465 176 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 176 V C 0.263 176.452 176.094 0.159 0.000 1.045 176 V CA -0.400 61.995 62.300 0.159 0.000 0.938 176 V CB 0.948 32.881 31.823 0.184 0.000 0.986 176 V HN 1.082 nan 8.190 nan 0.000 0.467 177 T N 0.762 115.386 114.554 0.118 0.000 2.887 177 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 177 T C -0.371 174.360 174.700 0.051 0.000 1.087 177 T CA -0.704 61.439 62.100 0.071 0.000 1.009 177 T CB 1.900 70.793 68.868 0.042 0.000 1.203 177 T HN 0.647 nan 8.240 nan 0.000 0.518 178 S N 0.605 116.312 115.700 0.011 0.000 2.525 178 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 178 S C -1.858 172.744 174.600 0.002 0.000 1.152 178 S CA -1.780 56.417 58.200 -0.006 0.000 1.072 178 S CB 0.951 64.122 63.200 -0.048 0.000 1.027 178 S HN 0.585 nan 8.310 nan 0.000 0.500 179 P HA 0.166 nan 4.420 nan 0.000 0.225 179 P C 0.188 177.493 177.300 0.008 0.000 1.156 179 P CA 0.553 63.661 63.100 0.014 0.000 0.787 179 P CB -0.289 31.421 31.700 0.017 0.000 0.802 180 I N -5.148 115.422 120.570 -0.000 0.000 2.846 180 I HA 0.545 4.715 4.170 -0.000 0.000 0.307 180 I C -0.551 175.557 176.117 -0.015 0.000 1.053 180 I CA -1.232 60.070 61.300 0.003 0.000 1.050 180 I CB 2.274 40.282 38.000 0.013 0.000 1.239 180 I HN -0.433 nan 8.210 nan 0.000 0.439 181 S N 1.965 117.658 115.700 -0.011 0.000 2.562 181 S HA 0.856 5.326 4.470 -0.000 0.000 0.275 181 S C 0.176 174.749 174.600 -0.044 0.000 1.281 181 S CA 0.027 58.208 58.200 -0.031 0.000 1.045 181 S CB 1.265 64.453 63.200 -0.019 0.000 0.962 181 S HN 1.151 nan 8.310 nan 0.000 0.503 182 G N 1.235 109.984 108.800 -0.086 0.000 2.321 182 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 182 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 182 G C -1.666 173.141 174.900 -0.156 0.000 1.287 182 G CA -1.085 43.948 45.100 -0.111 0.000 0.846 182 G HN 0.625 nan 8.290 nan 0.000 0.508 183 R N 0.034 120.443 120.500 -0.151 0.000 2.221 183 R HA 0.673 5.013 4.340 -0.000 0.000 0.327 183 R C -0.303 175.922 176.300 -0.125 0.000 1.033 183 R CA -0.535 55.479 56.100 -0.144 0.000 0.887 183 R CB 0.609 30.833 30.300 -0.127 0.000 1.057 183 R HN 0.596 nan 8.270 nan 0.000 0.455 184 I N 4.112 124.593 120.570 -0.148 0.000 2.440 184 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 184 I C 0.533 176.596 176.117 -0.091 0.000 0.995 184 I CA -0.065 61.121 61.300 -0.191 0.000 1.306 184 I CB 1.484 39.229 38.000 -0.426 0.000 1.407 184 I HN 0.872 nan 8.210 nan 0.000 0.501 185 G N 5.623 114.389 108.800 -0.056 0.000 2.714 185 G HA2 0.285 4.245 3.960 -0.000 0.000 0.197 185 G HA3 0.285 4.245 3.960 -0.000 0.000 0.197 185 G C -0.569 174.381 174.900 0.083 0.000 1.449 185 G CA -0.622 44.483 45.100 0.010 0.000 1.065 185 G HN 0.576 nan 8.290 nan 0.000 0.575 186 K N -0.042 120.411 120.400 0.088 0.000 2.258 186 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 186 K C 0.163 176.877 176.600 0.190 0.000 1.007 186 K CA 0.028 56.390 56.287 0.125 0.000 0.941 186 K CB 1.125 33.673 32.500 0.080 0.000 0.966 186 K HN 0.325 nan 8.250 nan 0.000 0.480 187 S N 1.795 117.644 115.700 0.248 0.000 2.523 187 S HA 0.114 4.584 4.470 -0.000 0.000 0.275 187 S C 0.468 175.184 174.600 0.193 0.000 1.281 187 S CA -0.764 57.629 58.200 0.322 0.000 1.050 187 S CB 0.340 63.745 63.200 0.341 0.000 0.937 187 S HN 0.496 nan 8.310 nan 0.000 0.492 188 N N 3.074 121.875 118.700 0.169 0.000 2.383 188 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 188 N C -0.627 174.926 175.510 0.071 0.000 1.141 188 N CA 0.251 53.357 53.050 0.092 0.000 0.851 188 N CB 0.377 38.900 38.487 0.061 0.000 0.976 188 N HN 0.302 nan 8.380 nan 0.000 0.465 189 V N 0.696 120.671 119.914 0.102 0.000 2.760 189 V HA 0.217 4.337 4.120 -0.000 0.000 0.309 189 V C 0.122 176.272 176.094 0.094 0.000 1.077 189 V CA -0.851 61.486 62.300 0.063 0.000 0.910 189 V CB 2.208 34.025 31.823 -0.010 0.000 1.008 189 V HN 0.180 nan 8.190 nan 0.000 0.424 190 T N 1.477 116.064 114.554 0.054 0.000 2.849 190 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 190 T C 0.067 174.800 174.700 0.056 0.000 1.004 190 T CA -0.566 61.562 62.100 0.047 0.000 1.021 190 T CB 0.941 69.823 68.868 0.024 0.000 1.013 190 T HN 0.654 nan 8.240 nan 0.000 0.527 191 E N -0.031 120.194 120.200 0.042 0.000 2.415 191 E HA 0.388 4.738 4.350 -0.000 0.000 0.262 191 E C 1.360 177.978 176.600 0.031 0.000 1.038 191 E CA 0.832 57.258 56.400 0.043 0.000 0.921 191 E CB 0.067 29.776 29.700 0.015 0.000 0.950 191 E HN 1.081 nan 8.360 nan 0.000 0.438 192 G N 1.402 110.222 108.800 0.034 0.000 2.162 192 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 192 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 192 G C 0.305 175.217 174.900 0.019 0.000 0.976 192 G CA 0.062 45.177 45.100 0.024 0.000 0.655 192 G HN 0.760 nan 8.290 nan 0.000 0.533 193 A N -0.440 122.391 122.820 0.018 0.000 2.371 193 A HA 0.708 5.028 4.320 -0.000 0.000 0.257 193 A C 0.328 177.912 177.584 0.000 0.000 1.089 193 A CA -0.002 52.039 52.037 0.006 0.000 0.794 193 A CB 0.811 19.811 19.000 -0.000 0.000 1.029 193 A HN 1.415 nan 8.150 nan 0.000 0.488 194 L N 3.631 124.853 121.223 -0.002 0.000 2.283 194 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 194 L C 0.000 176.861 176.870 -0.015 0.000 1.073 194 L CA 0.047 54.886 54.840 -0.002 0.000 0.822 194 L CB 0.725 42.785 42.059 0.001 0.000 1.186 194 L HN 0.624 nan 8.230 nan 0.000 0.436 195 V N 3.074 122.975 119.914 -0.020 0.000 2.630 195 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 195 V C -0.585 175.498 176.094 -0.018 0.000 1.046 195 V CA -0.682 61.595 62.300 -0.038 0.000 0.934 195 V CB 1.717 33.492 31.823 -0.080 0.000 1.003 195 V HN 0.762 nan 8.190 nan 0.000 0.451 196 Q N 2.417 122.203 119.800 -0.023 0.000 2.353 196 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 196 Q C -0.742 175.243 176.000 -0.026 0.000 1.045 196 Q CA -0.764 55.032 55.803 -0.012 0.000 0.811 196 Q CB 2.040 30.772 28.738 -0.011 0.000 1.305 196 Q HN 0.881 nan 8.270 nan 0.000 0.447 197 N N 0.754 119.442 118.700 -0.021 0.000 2.411 197 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 197 N C 0.809 176.296 175.510 -0.039 0.000 1.266 197 N CA 1.955 54.980 53.050 -0.042 0.000 0.889 197 N CB 0.235 38.698 38.487 -0.040 0.000 1.069 197 N HN 0.905 nan 8.380 nan 0.000 0.476 198 G N 2.275 111.046 108.800 -0.049 0.000 2.157 198 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 198 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 198 G C 0.100 174.981 174.900 -0.032 0.000 0.979 198 G CA 0.488 45.563 45.100 -0.040 0.000 0.650 198 G HN 0.894 nan 8.290 nan 0.000 0.529 199 Q N -0.177 119.603 119.800 -0.033 0.000 2.421 199 Q HA 0.696 5.036 4.340 -0.000 0.000 0.255 199 Q C 1.642 177.626 176.000 -0.026 0.000 1.013 199 Q CA 0.408 56.195 55.803 -0.027 0.000 0.895 199 Q CB 1.090 29.811 28.738 -0.029 0.000 1.271 199 Q HN 0.892 nan 8.270 nan 0.000 0.460 200 A N 2.934 125.742 122.820 -0.019 0.000 1.849 200 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 200 A C 1.338 178.912 177.584 -0.016 0.000 1.202 200 A CA 1.927 53.955 52.037 -0.016 0.000 0.629 200 A CB -1.327 17.666 19.000 -0.011 0.000 0.834 200 A HN 0.938 nan 8.150 nan 0.000 0.447 201 T N -1.204 113.342 114.554 -0.015 0.000 2.851 201 T HA 0.580 4.930 4.350 -0.000 0.000 0.298 201 T C 0.102 174.792 174.700 -0.017 0.000 0.977 201 T CA -0.321 61.773 62.100 -0.011 0.000 1.126 201 T CB 0.892 69.757 68.868 -0.005 0.000 0.916 201 T HN 0.977 nan 8.240 nan 0.000 0.529 202 A N 3.943 126.757 122.820 -0.010 0.000 2.425 202 A HA 0.447 4.767 4.320 -0.000 0.000 0.242 202 A C 1.540 179.121 177.584 -0.004 0.000 1.077 202 A CA -0.647 51.383 52.037 -0.011 0.000 0.781 202 A CB -0.092 18.907 19.000 -0.001 0.000 1.020 202 A HN 1.001 nan 8.150 nan 0.000 0.494 203 L N 0.264 121.478 121.223 -0.014 0.000 2.179 203 L HA 0.242 4.582 4.340 -0.000 0.000 0.208 203 L C 1.137 178.097 176.870 0.149 0.000 1.096 203 L CA 1.268 56.105 54.840 -0.005 0.000 0.779 203 L CB -0.557 41.376 42.059 -0.211 0.000 0.922 203 L HN 0.858 nan 8.230 nan 0.000 0.443 204 A N -1.243 121.650 122.820 0.122 0.000 2.566 204 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 204 A C -0.987 176.607 177.584 0.017 0.000 1.071 204 A CA -0.432 51.666 52.037 0.102 0.000 0.658 204 A CB 1.230 20.300 19.000 0.116 0.000 1.285 204 A HN -0.099 nan 8.150 nan 0.000 0.427 205 T N 0.678 115.221 114.554 -0.019 0.000 2.881 205 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 205 T C -0.787 173.871 174.700 -0.070 0.000 1.000 205 T CA -0.244 61.836 62.100 -0.034 0.000 0.978 205 T CB 1.306 70.164 68.868 -0.016 0.000 0.997 205 T HN 1.867 nan 8.240 nan 0.000 0.443 206 V N 3.028 122.898 119.914 -0.073 0.000 2.581 206 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 206 V C -1.261 174.801 176.094 -0.054 0.000 1.041 206 V CA -0.541 61.707 62.300 -0.088 0.000 0.907 206 V CB 1.837 33.589 31.823 -0.119 0.000 0.994 206 V HN 0.898 nan 8.190 nan 0.000 0.442 207 Q N 4.083 123.850 119.800 -0.054 0.000 2.330 207 Q HA 0.391 4.731 4.340 -0.000 0.000 0.269 207 Q C -0.980 175.004 176.000 -0.028 0.000 1.022 207 Q CA -0.380 55.404 55.803 -0.031 0.000 0.796 207 Q CB 2.495 31.216 28.738 -0.029 0.000 1.271 207 Q HN 0.871 nan 8.270 nan 0.000 0.450 208 Q N 3.182 122.985 119.800 0.005 0.000 2.286 208 Q HA 0.100 4.440 4.340 -0.000 0.000 0.267 208 Q C -0.016 175.997 176.000 0.021 0.000 1.028 208 Q CA 0.213 56.029 55.803 0.021 0.000 0.901 208 Q CB 0.624 29.412 28.738 0.084 0.000 1.183 208 Q HN 0.762 nan 8.270 nan 0.000 0.392 209 L N 2.667 123.906 121.223 0.027 0.000 2.388 209 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 209 L C 1.235 178.170 176.870 0.109 0.000 1.061 209 L CA -0.101 54.781 54.840 0.070 0.000 0.834 209 L CB 0.034 42.154 42.059 0.101 0.000 1.029 209 L HN 0.747 nan 8.230 nan 0.000 0.473 210 D N 1.085 121.567 120.400 0.137 0.000 2.113 210 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 210 D C -2.116 174.104 176.300 -0.134 0.000 1.225 210 D CA -0.759 53.248 54.000 0.011 0.000 0.972 210 D CB -0.154 40.637 40.800 -0.016 0.000 1.208 210 D HN -0.121 nan 8.370 nan 0.000 0.526 211 P HA -0.131 nan 4.420 nan 0.000 0.251 211 P C -0.272 176.899 177.300 -0.214 0.000 1.116 211 P CA 0.868 63.765 63.100 -0.338 0.000 0.776 211 P CB -0.243 30.988 31.700 -0.782 0.000 0.701 212 I N 4.348 124.923 120.570 0.009 0.000 2.498 212 I HA 0.320 4.490 4.170 -0.000 0.000 0.301 212 I C -0.166 176.094 176.117 0.239 0.000 0.984 212 I CA -1.027 60.312 61.300 0.065 0.000 1.204 212 I CB 0.863 38.909 38.000 0.076 0.000 1.362 212 I HN 0.104 nan 8.210 nan 0.000 0.471 213 Y N 5.333 125.751 120.300 0.197 0.000 2.320 213 Y HA 0.538 5.088 4.550 -0.000 0.000 0.324 213 Y C -0.175 175.813 175.900 0.147 0.000 1.190 213 Y CA -1.039 57.176 58.100 0.192 0.000 1.215 213 Y CB 1.664 40.216 38.460 0.153 0.000 1.221 213 Y HN 0.145 nan 8.280 nan 0.000 0.486 214 V N 3.775 123.896 119.914 0.345 0.000 2.447 214 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 214 V C -0.864 175.318 176.094 0.147 0.000 1.021 214 V CA -1.128 61.293 62.300 0.201 0.000 0.850 214 V CB 1.631 33.575 31.823 0.202 0.000 1.005 214 V HN 0.597 nan 8.190 nan 0.000 0.426 215 D N 2.975 123.429 120.400 0.091 0.000 2.264 215 D HA 0.552 5.192 4.640 -0.000 0.000 0.250 215 D C -0.486 175.854 176.300 0.067 0.000 1.113 215 D CA 0.207 54.242 54.000 0.059 0.000 0.871 215 D CB 2.263 43.086 40.800 0.038 0.000 1.167 215 D HN 0.266 nan 8.370 nan 0.000 0.447 216 V N 1.817 121.767 119.914 0.061 0.000 2.735 216 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 216 V C -0.125 175.997 176.094 0.048 0.000 1.061 216 V CA -0.417 61.921 62.300 0.063 0.000 0.913 216 V CB 2.437 34.306 31.823 0.078 0.000 1.005 216 V HN 0.547 nan 8.190 nan 0.000 0.428 217 T N 4.710 119.291 114.554 0.045 0.000 2.893 217 T HA 0.690 5.040 4.350 -0.000 0.000 0.293 217 T C -1.260 173.459 174.700 0.031 0.000 1.027 217 T CA -0.512 61.609 62.100 0.035 0.000 0.988 217 T CB 1.475 70.363 68.868 0.034 0.000 1.043 217 T HN 0.851 nan 8.240 nan 0.000 0.461 218 Q N 1.629 121.444 119.800 0.025 0.000 2.379 218 Q HA 0.704 5.044 4.340 -0.000 0.000 0.278 218 Q C -0.603 175.407 176.000 0.017 0.000 1.068 218 Q CA -1.126 54.690 55.803 0.021 0.000 0.816 218 Q CB 1.610 30.361 28.738 0.021 0.000 1.387 218 Q HN 0.626 nan 8.270 nan 0.000 0.413 219 S N 0.951 116.659 115.700 0.014 0.000 2.624 219 S HA 0.178 4.648 4.470 -0.000 0.000 0.263 219 S C 0.723 175.329 174.600 0.010 0.000 1.287 219 S CA -0.053 58.154 58.200 0.011 0.000 0.990 219 S CB 1.381 64.586 63.200 0.010 0.000 0.950 219 S HN 0.656 nan 8.310 nan 0.000 0.561 220 S N 1.108 116.813 115.700 0.008 0.000 2.359 220 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 220 S C 1.932 176.536 174.600 0.007 0.000 1.035 220 S CA 1.721 59.925 58.200 0.007 0.000 1.018 220 S CB -1.005 62.199 63.200 0.006 0.000 0.876 220 S HN 0.863 nan 8.310 nan 0.000 0.448 221 N N 1.525 120.229 118.700 0.007 0.000 2.184 221 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 221 N C 0.458 175.973 175.510 0.008 0.000 1.011 221 N CA 1.148 54.202 53.050 0.007 0.000 0.867 221 N CB -0.343 38.147 38.487 0.006 0.000 0.993 221 N HN 0.279 nan 8.380 nan 0.000 0.433 242 A N 3.058 125.854 122.820 -0.040 0.000 2.437 242 A HA 0.259 4.579 4.320 -0.000 0.000 0.303 242 A C -0.275 177.279 177.584 -0.049 0.000 1.324 242 A CA 0.084 52.101 52.037 -0.033 0.000 0.983 242 A CB -0.212 18.775 19.000 -0.021 0.000 1.142 242 A HN 0.089 nan 8.150 nan 0.000 0.541 243 K N 1.062 121.436 120.400 -0.044 0.000 2.436 243 K HA 0.361 4.681 4.320 -0.000 0.000 0.275 243 K C -0.465 176.113 176.600 -0.037 0.000 0.999 243 K CA 0.157 56.410 56.287 -0.057 0.000 0.980 243 K CB 0.751 33.228 32.500 -0.037 0.000 0.919 243 K HN 0.449 nan 8.250 nan 0.000 0.484 244 V N 1.048 120.921 119.914 -0.069 0.000 2.789 244 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 244 V C -0.493 175.695 176.094 0.157 0.000 1.073 244 V CA -0.926 61.395 62.300 0.035 0.000 0.921 244 V CB 1.784 33.628 31.823 0.034 0.000 1.009 244 V HN 0.982 nan 8.190 nan 0.000 0.426 245 S N 3.214 119.107 115.700 0.320 0.000 2.607 245 S HA 0.874 5.344 4.470 -0.000 0.000 0.273 245 S C -1.353 173.430 174.600 0.305 0.000 1.148 245 S CA -0.952 57.495 58.200 0.413 0.000 0.833 245 S CB 1.837 65.164 63.200 0.213 0.000 1.130 245 S HN 0.583 nan 8.310 nan 0.000 0.470 246 L N 1.042 122.399 121.223 0.223 0.000 2.362 246 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 246 L C -0.952 175.972 176.870 0.091 0.000 1.002 246 L CA -0.986 53.907 54.840 0.089 0.000 0.818 246 L CB 1.601 43.624 42.059 -0.061 0.000 1.298 246 L HN 0.633 nan 8.230 nan 0.000 0.420 247 I N 1.572 122.174 120.570 0.053 0.000 2.297 247 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 247 I C 1.114 177.237 176.117 0.010 0.000 1.033 247 I CA -0.011 61.313 61.300 0.041 0.000 1.253 247 I CB 1.528 39.550 38.000 0.037 0.000 1.396 247 I HN 0.720 nan 8.210 nan 0.000 0.476 248 T N 2.475 117.030 114.554 0.001 0.000 2.674 248 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 248 T C 0.944 175.622 174.700 -0.037 0.000 1.039 248 T CA 1.319 63.387 62.100 -0.053 0.000 1.150 248 T CB -0.025 68.804 68.868 -0.066 0.000 0.864 248 T HN 0.533 nan 8.240 nan 0.000 0.427 249 S N 0.376 116.069 115.700 -0.011 0.000 2.689 249 S HA 0.331 4.801 4.470 -0.000 0.000 0.151 249 S C -1.730 172.875 174.600 0.008 0.000 1.155 249 S CA -0.560 57.641 58.200 0.000 0.000 1.144 249 S CB -0.435 62.762 63.200 -0.004 0.000 1.526 249 S HN 0.415 nan 8.310 nan 0.000 0.419 250 D N 1.206 121.613 120.400 0.012 0.000 2.737 250 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 250 D C 0.750 177.058 176.300 0.013 0.000 1.109 250 D CA 2.130 56.137 54.000 0.012 0.000 0.702 250 D CB -1.197 39.609 40.800 0.009 0.000 1.068 250 D HN 0.936 nan 8.370 nan 0.000 0.432 251 G N -1.384 107.426 108.800 0.017 0.000 2.535 251 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.095 251 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.095 251 G C -0.165 174.750 174.900 0.026 0.000 2.409 251 G CA -0.370 44.742 45.100 0.020 0.000 1.254 251 G HN 0.292 nan 8.290 nan 0.000 0.367 252 I N 3.682 124.268 120.570 0.026 0.000 2.710 252 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 252 I C 0.451 176.600 176.117 0.053 0.000 1.181 252 I CA -0.040 61.282 61.300 0.036 0.000 1.430 252 I CB 0.935 38.955 38.000 0.033 0.000 1.367 252 I HN 0.291 nan 8.210 nan 0.000 0.577 253 K N 7.406 127.847 120.400 0.069 0.000 2.213 253 K HA 0.282 4.602 4.320 -0.000 0.000 0.270 253 K C -0.503 176.193 176.600 0.160 0.000 1.002 253 K CA -0.734 55.614 56.287 0.100 0.000 0.868 253 K CB 0.689 33.236 32.500 0.079 0.000 1.093 253 K HN 0.278 nan 8.250 nan 0.000 0.454 254 F N 6.191 126.135 119.950 -0.010 0.000 2.569 254 F HA 0.029 4.556 4.527 -0.000 0.000 0.395 254 F C -1.194 174.622 175.800 0.027 0.000 1.028 254 F CA -2.022 55.970 58.000 -0.013 0.000 1.158 254 F CB 0.274 39.231 39.000 -0.072 0.000 1.023 254 F HN 0.486 nan 8.300 nan 0.000 0.547 255 P HA -0.069 nan 4.420 nan 0.000 0.258 255 P C -0.516 176.588 177.300 -0.326 0.000 1.319 255 P CA 0.593 63.598 63.100 -0.158 0.000 0.785 255 P CB 0.165 31.818 31.700 -0.078 0.000 1.252 256 Q N 0.443 119.858 119.800 -0.641 0.000 2.342 256 Q HA 0.336 4.676 4.340 -0.000 0.000 0.267 256 Q C -0.657 175.248 176.000 -0.158 0.000 1.038 256 Q CA -0.395 55.108 55.803 -0.501 0.000 0.832 256 Q CB 1.819 30.083 28.738 -0.790 0.000 1.323 256 Q HN 0.007 nan 8.270 nan 0.000 0.448 257 D N 0.550 120.887 120.400 -0.105 0.000 2.168 257 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 257 D C -0.114 175.979 176.300 -0.345 0.000 1.050 257 D CA -0.080 53.863 54.000 -0.095 0.000 0.857 257 D CB 1.704 42.444 40.800 -0.099 0.000 1.169 257 D HN 0.603 nan 8.370 nan 0.000 0.453 258 G N 0.032 108.339 108.800 -0.821 0.000 2.471 258 G HA2 0.647 4.607 3.960 -0.000 0.000 0.332 258 G HA3 0.647 4.607 3.960 -0.000 0.000 0.332 258 G C -0.330 174.191 174.900 -0.631 0.000 1.176 258 G CA -0.548 43.761 45.100 -1.320 0.000 0.949 258 G HN 0.428 nan 8.290 nan 0.000 0.488 259 T N -1.920 112.366 114.554 -0.445 0.000 2.888 259 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 259 T C -0.177 174.419 174.700 -0.173 0.000 1.063 259 T CA -0.838 61.120 62.100 -0.237 0.000 1.010 259 T CB 1.240 70.003 68.868 -0.174 0.000 1.214 259 T HN 0.315 nan 8.240 nan 0.000 0.533 260 L N 1.719 122.880 121.223 -0.104 0.000 2.331 260 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 260 L C 1.988 178.797 176.870 -0.101 0.000 1.106 260 L CA -0.413 54.389 54.840 -0.064 0.000 0.824 260 L CB 0.814 42.856 42.059 -0.028 0.000 1.142 260 L HN 0.914 nan 8.230 nan 0.000 0.443 261 E N 3.201 123.337 120.200 -0.107 0.000 2.017 261 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 261 E C -0.283 175.997 176.600 -0.534 0.000 0.997 261 E CA 1.375 57.611 56.400 -0.273 0.000 0.804 261 E CB 0.291 29.896 29.700 -0.158 0.000 0.757 261 E HN 0.438 nan 8.360 nan 0.000 0.448 262 F N -1.164 118.790 119.950 0.006 0.000 2.599 262 F HA 0.150 4.677 4.527 -0.000 0.000 0.311 262 F C 0.489 176.285 175.800 -0.006 0.000 1.076 262 F CA -0.929 57.072 58.000 0.002 0.000 0.937 262 F CB 1.884 40.883 39.000 -0.003 0.000 1.282 262 F HN -0.271 nan 8.300 nan 0.000 0.460 263 S N 1.608 117.452 115.700 0.240 0.000 3.397 263 S HA -0.003 4.467 4.470 -0.000 0.000 0.242 263 S C -0.567 174.086 174.600 0.090 0.000 1.173 263 S CA 0.319 58.592 58.200 0.121 0.000 1.225 263 S CB -1.264 61.994 63.200 0.097 0.000 1.188 263 S HN 0.579 nan 8.310 nan 0.000 0.459 264 D N 0.211 120.669 120.400 0.097 0.000 2.661 264 D HA 0.463 5.103 4.640 -0.000 0.000 0.228 264 D C -0.645 175.679 176.300 0.039 0.000 1.210 264 D CA -0.375 53.656 54.000 0.052 0.000 0.826 264 D CB 2.523 43.340 40.800 0.028 0.000 1.542 264 D HN 0.311 nan 8.370 nan 0.000 0.447 265 V N -0.855 119.069 119.914 0.017 0.000 3.164 265 V HA 0.854 4.974 4.120 -0.000 0.000 0.313 265 V C -0.637 175.458 176.094 0.001 0.000 1.188 265 V CA -0.381 61.926 62.300 0.011 0.000 1.058 265 V CB 1.913 33.743 31.823 0.012 0.000 1.110 265 V HN 0.548 nan 8.190 nan 0.000 0.453 266 T N 1.181 115.735 114.554 0.001 0.000 2.881 266 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 266 T C -0.730 173.971 174.700 0.002 0.000 0.990 266 T CA -0.317 61.781 62.100 -0.002 0.000 0.976 266 T CB 1.286 70.151 68.868 -0.005 0.000 0.970 266 T HN 0.780 nan 8.240 nan 0.000 0.438 267 V N 2.748 122.663 119.914 0.001 0.000 2.435 267 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 267 V C 0.037 176.132 176.094 0.002 0.000 1.030 267 V CA -0.916 61.385 62.300 0.002 0.000 0.881 267 V CB 1.762 33.586 31.823 0.002 0.000 0.983 267 V HN 0.824 nan 8.190 nan 0.000 0.445 268 D N 2.537 122.939 120.400 0.004 0.000 2.308 268 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 268 D C 0.838 177.140 176.300 0.003 0.000 1.127 268 D CA -0.079 53.923 54.000 0.004 0.000 0.876 268 D CB 1.786 42.589 40.800 0.006 0.000 1.176 268 D HN 0.600 nan 8.370 nan 0.000 0.446 269 Q N 2.013 121.814 119.800 0.002 0.000 2.016 269 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 269 Q C 1.375 177.376 176.000 0.002 0.000 0.978 269 Q CA 2.222 58.026 55.803 0.001 0.000 0.833 269 Q CB -0.302 28.436 28.738 0.001 0.000 0.895 269 Q HN 0.625 nan 8.270 nan 0.000 0.427 270 T N -0.193 114.363 114.554 0.002 0.000 2.770 270 T HA 0.011 4.361 4.350 -0.000 0.000 0.258 270 T C 0.625 175.326 174.700 0.003 0.000 1.039 270 T CA 1.211 63.312 62.100 0.002 0.000 1.143 270 T CB -0.570 68.299 68.868 0.002 0.000 0.866 270 T HN 0.560 nan 8.240 nan 0.000 0.428 271 T N 0.717 115.274 114.554 0.004 0.000 2.829 271 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 271 T C 0.382 175.085 174.700 0.005 0.000 0.990 271 T CA -0.858 61.245 62.100 0.004 0.000 1.028 271 T CB 1.631 70.502 68.868 0.005 0.000 0.951 271 T HN 0.265 nan 8.240 nan 0.000 0.460 272 G N 1.866 110.668 108.800 0.004 0.000 2.356 272 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 272 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 272 G C -0.529 174.375 174.900 0.006 0.000 1.213 272 G CA -0.484 44.619 45.100 0.005 0.000 0.955 272 G HN 0.801 nan 8.290 nan 0.000 0.454 273 S N 1.267 116.972 115.700 0.007 0.000 2.537 273 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 273 S C -0.807 173.799 174.600 0.010 0.000 1.142 273 S CA -0.655 57.550 58.200 0.009 0.000 0.870 273 S CB 1.617 64.823 63.200 0.010 0.000 1.112 273 S HN 0.491 nan 8.310 nan 0.000 0.466 274 I N 2.409 122.986 120.570 0.012 0.000 2.410 274 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 274 I C -0.222 175.905 176.117 0.016 0.000 1.009 274 I CA -0.400 60.908 61.300 0.013 0.000 1.111 274 I CB 0.908 38.916 38.000 0.013 0.000 1.262 274 I HN 0.475 nan 8.210 nan 0.000 0.443 275 T N 7.408 121.970 114.554 0.014 0.000 2.767 275 T HA 0.662 5.012 4.350 -0.000 0.000 0.288 275 T C 0.295 175.004 174.700 0.015 0.000 0.963 275 T CA -0.368 61.742 62.100 0.016 0.000 1.019 275 T CB 1.258 70.134 68.868 0.013 0.000 0.923 275 T HN 0.298 nan 8.240 nan 0.000 0.468 276 L N 2.537 123.773 121.223 0.021 0.000 2.334 276 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 276 L C 0.197 177.077 176.870 0.016 0.000 1.018 276 L CA -1.324 53.528 54.840 0.021 0.000 0.811 276 L CB 1.409 43.486 42.059 0.029 0.000 1.271 276 L HN 0.429 nan 8.230 nan 0.000 0.443 277 R N 1.256 121.757 120.500 0.002 0.000 2.439 277 R HA 0.721 5.061 4.340 -0.000 0.000 0.310 277 R C -1.101 175.211 176.300 0.020 0.000 0.955 277 R CA -0.130 55.957 56.100 -0.022 0.000 0.853 277 R CB 1.619 31.833 30.300 -0.144 0.000 1.171 277 R HN 0.760 nan 8.270 nan 0.000 0.449 278 A N 4.796 127.679 122.820 0.105 0.000 2.306 278 A HA 0.617 4.937 4.320 -0.000 0.000 0.330 278 A C -0.852 176.879 177.584 0.246 0.000 1.146 278 A CA -0.837 51.280 52.037 0.133 0.000 0.827 278 A CB 0.812 19.942 19.000 0.218 0.000 1.178 278 A HN 0.808 nan 8.150 nan 0.000 0.490 279 I N 0.917 121.563 120.570 0.127 0.000 2.436 279 I HA 0.612 4.782 4.170 -0.000 0.000 0.289 279 I C -1.794 174.335 176.117 0.020 0.000 1.010 279 I CA -0.720 60.720 61.300 0.234 0.000 1.098 279 I CB 1.047 39.181 38.000 0.223 0.000 1.266 279 I HN 0.567 nan 8.210 nan 0.000 0.434 280 F N 8.196 128.211 119.950 0.108 0.000 2.495 280 F HA 0.567 5.094 4.527 -0.000 0.000 0.327 280 F C -2.101 173.717 175.800 0.030 0.000 1.103 280 F CA -2.289 55.763 58.000 0.086 0.000 0.949 280 F CB 1.600 40.734 39.000 0.224 0.000 1.142 280 F HN 0.271 nan 8.300 nan 0.000 0.457 281 P HA 0.097 nan 4.420 nan 0.000 0.276 281 P C -0.764 176.604 177.300 0.114 0.000 1.230 281 P CA -0.158 62.962 63.100 0.033 0.000 0.776 281 P CB 0.873 32.541 31.700 -0.053 0.000 0.888 282 N N 3.471 122.215 118.700 0.074 0.000 2.723 282 N HA 0.182 4.922 4.740 -0.000 0.000 0.290 282 N C -1.765 173.684 175.510 -0.101 0.000 1.882 282 N CA -2.264 50.863 53.050 0.129 0.000 0.851 282 N CB 0.344 38.938 38.487 0.179 0.000 1.234 282 N HN 0.148 nan 8.380 nan 0.000 0.491 283 P HA 0.044 nan 4.420 nan 0.000 0.222 283 P C 0.151 177.217 177.300 -0.390 0.000 1.153 283 P CA 0.856 63.782 63.100 -0.290 0.000 0.798 283 P CB 0.568 32.172 31.700 -0.160 0.000 0.796 284 D N -1.272 119.019 120.400 -0.181 0.000 2.363 284 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 284 D C 0.228 176.521 176.300 -0.011 0.000 1.020 284 D CA 0.335 54.287 54.000 -0.080 0.000 0.892 284 D CB -0.843 39.967 40.800 0.018 0.000 0.900 284 D HN 0.236 nan 8.370 nan 0.000 0.531 285 H N -0.401 118.699 119.070 0.051 0.000 2.713 285 H HA -0.153 4.403 4.556 -0.000 0.000 0.311 285 H C 0.589 175.922 175.328 0.009 0.000 1.175 285 H CA 1.180 57.242 56.048 0.023 0.000 1.143 285 H CB -2.385 27.379 29.762 0.004 0.000 1.434 285 H HN 0.278 nan 8.280 nan 0.000 0.418 293 V N 3.047 123.029 119.914 0.113 0.000 2.888 293 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 293 V C -0.857 175.261 176.094 0.039 0.000 1.114 293 V CA -0.959 61.357 62.300 0.026 0.000 0.940 293 V CB 2.762 34.547 31.823 -0.064 0.000 1.021 293 V HN 0.573 nan 8.190 nan 0.000 0.426 294 R N 2.866 123.382 120.500 0.027 0.000 2.265 294 R HA 0.741 5.081 4.340 -0.000 0.000 0.314 294 R C -0.219 176.108 176.300 0.044 0.000 1.053 294 R CA -0.156 55.966 56.100 0.037 0.000 0.931 294 R CB 1.180 31.500 30.300 0.034 0.000 1.024 294 R HN 0.785 nan 8.270 nan 0.000 0.457 295 A N 4.247 127.105 122.820 0.063 0.000 2.343 295 A HA 0.643 4.963 4.320 -0.000 0.000 0.316 295 A C -0.269 177.373 177.584 0.096 0.000 1.104 295 A CA -0.919 51.176 52.037 0.096 0.000 0.768 295 A CB 1.075 20.146 19.000 0.119 0.000 1.213 295 A HN 0.761 nan 8.150 nan 0.000 0.456 296 R N 1.559 122.127 120.500 0.112 0.000 2.740 296 R HA 0.829 5.169 4.340 -0.000 0.000 0.282 296 R C -1.793 174.560 176.300 0.089 0.000 0.969 296 R CA -0.659 55.493 56.100 0.086 0.000 0.918 296 R CB 1.237 31.577 30.300 0.067 0.000 1.175 296 R HN 0.436 nan 8.270 nan 0.000 0.464 297 L N 2.034 123.295 121.223 0.062 0.000 2.333 297 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 297 L C 0.272 177.160 176.870 0.030 0.000 1.004 297 L CA -0.612 54.256 54.840 0.046 0.000 0.820 297 L CB 1.952 44.035 42.059 0.040 0.000 1.247 297 L HN 0.707 nan 8.230 nan 0.000 0.416 298 E N 0.000 120.212 120.200 0.020 0.000 2.725 298 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 298 E CA 0.000 56.407 56.400 0.011 0.000 0.976 298 E CB 0.000 29.703 29.700 0.004 0.000 0.812 298 E HN 0.000 nan 8.360 nan 0.000 0.440