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 3blc_1_A DATA FIRST_RESID 57 DATA SEQUENCE QGKLISVKTD VLDLTINTRG GDVEQALLPA YPKELNSTQP FQLLETSPQF DATA SEQUENCE IYQAQSGLTG RDGPDNPANG PRPLYNVEKD AYVLAEGQNE LQVPXTYTDA DATA SEQUENCE AGNTFTKTFV LKRGDYAVNV NYNVQNAGEK PLEISSFGQL KQSITLPPHL DATA SEQUENCE XXXXXXXXXX TFRGAAYSTP DAAYAAYAFD TIADNENLNI SSKGGWVAXL DATA SEQUENCE QQYFATAWIP HNDGTNNFYT ANLGNGIAAI GYKSQPVLVQ PGQTGAXNST DATA SEQUENCE LWVGPEIQDK XAAVAPHLDL TVDYGWLWFI SQPLLVPRGS 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 57 Q HA 0.000 nan 4.340 nan 0.000 0.214 57 Q C 0.000 176.013 176.000 0.021 0.000 1.003 57 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 57 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 58 G N 2.663 111.478 108.800 0.026 0.000 2.417 58 G HA2 0.516 4.476 3.960 -0.000 0.000 0.320 58 G HA3 0.516 4.476 3.960 -0.000 0.000 0.320 58 G C -0.098 174.828 174.900 0.043 0.000 1.204 58 G CA -0.627 44.498 45.100 0.040 0.000 0.923 58 G HN 0.566 nan 8.290 nan 0.000 0.466 59 K N 1.573 122.003 120.400 0.050 0.000 2.187 59 K HA 0.369 4.689 4.320 -0.000 0.000 0.247 59 K C -0.720 175.905 176.600 0.043 0.000 1.019 59 K CA -0.399 55.914 56.287 0.044 0.000 0.893 59 K CB 0.933 33.462 32.500 0.047 0.000 1.025 59 K HN 0.288 nan 8.250 nan 0.000 0.500 60 L N 2.412 123.653 121.223 0.031 0.000 2.305 60 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 60 L C 0.044 176.928 176.870 0.023 0.000 1.013 60 L CA -1.055 53.796 54.840 0.018 0.000 0.819 60 L CB 1.162 43.225 42.059 0.008 0.000 1.227 60 L HN 0.661 nan 8.230 nan 0.000 0.417 61 I N -0.136 120.444 120.570 0.016 0.000 2.707 61 I HA 0.676 4.846 4.170 -0.000 0.000 0.309 61 I C 0.075 176.199 176.117 0.012 0.000 1.001 61 I CA -0.447 60.880 61.300 0.046 0.000 1.129 61 I CB 2.052 40.116 38.000 0.106 0.000 1.308 61 I HN 0.530 nan 8.210 nan 0.000 0.466 62 S N 3.832 119.563 115.700 0.053 0.000 2.451 62 S HA 0.721 5.191 4.470 -0.000 0.000 0.301 62 S C -0.830 173.801 174.600 0.051 0.000 1.116 62 S CA -0.455 57.757 58.200 0.020 0.000 1.093 62 S CB 1.384 64.594 63.200 0.016 0.000 1.017 62 S HN 0.553 nan 8.310 nan 0.000 0.482 63 V N 5.708 125.608 119.914 -0.022 0.000 2.447 63 V HA 0.490 4.610 4.120 -0.000 0.000 0.292 63 V C -0.645 175.424 176.094 -0.041 0.000 1.021 63 V CA -0.684 61.598 62.300 -0.031 0.000 0.850 63 V CB 1.561 33.284 31.823 -0.167 0.000 1.005 63 V HN 0.890 nan 8.190 nan 0.000 0.426 64 K N 2.974 123.369 120.400 -0.007 0.000 2.324 64 K HA 0.810 5.130 4.320 -0.000 0.000 0.253 64 K C -0.127 176.455 176.600 -0.031 0.000 0.932 64 K CA -0.626 55.647 56.287 -0.024 0.000 0.799 64 K CB 2.734 35.226 32.500 -0.013 0.000 1.154 64 K HN 0.808 nan 8.250 nan 0.000 0.425 65 T N -2.881 111.640 114.554 -0.055 0.000 2.676 65 T HA 0.164 4.514 4.350 -0.000 0.000 0.269 65 T C 0.802 175.459 174.700 -0.071 0.000 0.952 65 T CA -0.554 61.506 62.100 -0.067 0.000 1.040 65 T CB 0.678 69.486 68.868 -0.100 0.000 1.352 65 T HN 0.564 nan 8.240 nan 0.000 0.554 66 D N 0.438 120.787 120.400 -0.086 0.000 2.178 66 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 66 D C 1.841 178.083 176.300 -0.097 0.000 0.980 66 D CA 1.746 55.697 54.000 -0.081 0.000 0.842 66 D CB -0.703 40.048 40.800 -0.081 0.000 0.948 66 D HN 0.548 nan 8.370 nan 0.000 0.472 67 V N -3.121 116.693 119.914 -0.167 0.000 3.645 67 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 67 V C 0.577 176.614 176.094 -0.095 0.000 1.356 67 V CA -0.425 61.759 62.300 -0.194 0.000 1.051 67 V CB -0.197 31.277 31.823 -0.582 0.000 0.828 67 V HN 0.010 nan 8.190 nan 0.000 0.441 68 L N 0.930 122.089 121.223 -0.107 0.000 2.408 68 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 68 L C -1.650 175.191 176.870 -0.048 0.000 0.986 68 L CA -0.392 54.416 54.840 -0.054 0.000 0.820 68 L CB 2.334 44.333 42.059 -0.100 0.000 1.303 68 L HN 0.003 nan 8.230 nan 0.000 0.411 69 D N 3.631 124.012 120.400 -0.032 0.000 2.440 69 D HA 0.516 5.156 4.640 -0.000 0.000 0.252 69 D C -0.786 175.478 176.300 -0.060 0.000 1.180 69 D CA -0.091 53.885 54.000 -0.040 0.000 0.894 69 D CB 1.396 42.183 40.800 -0.023 0.000 1.111 69 D HN 0.177 nan 8.370 nan 0.000 0.544 70 L N 1.131 122.301 121.223 -0.089 0.000 2.334 70 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 70 L C 0.278 177.078 176.870 -0.117 0.000 1.036 70 L CA -0.707 54.060 54.840 -0.122 0.000 0.807 70 L CB 1.718 43.665 42.059 -0.188 0.000 1.231 70 L HN 0.113 nan 8.230 nan 0.000 0.438 71 T N 3.122 117.610 114.554 -0.110 0.000 2.807 71 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 71 T C -0.287 174.339 174.700 -0.124 0.000 0.993 71 T CA -0.269 61.775 62.100 -0.094 0.000 0.970 71 T CB 1.504 70.339 68.868 -0.055 0.000 0.950 71 T HN 0.277 nan 8.240 nan 0.000 0.441 72 I N 3.355 123.840 120.570 -0.143 0.000 2.436 72 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 72 I C -0.029 176.054 176.117 -0.057 0.000 1.010 72 I CA -0.954 60.250 61.300 -0.161 0.000 1.098 72 I CB 1.763 39.546 38.000 -0.362 0.000 1.266 72 I HN 0.447 nan 8.210 nan 0.000 0.434 73 N N 3.284 121.983 118.700 -0.002 0.000 2.520 73 N HA 0.107 4.847 4.740 -0.000 0.000 0.273 73 N C 0.580 176.143 175.510 0.088 0.000 1.155 73 N CA 0.433 53.508 53.050 0.042 0.000 0.967 73 N CB 1.570 40.087 38.487 0.051 0.000 1.092 73 N HN 0.583 nan 8.380 nan 0.000 0.457 74 T N 2.167 116.784 114.554 0.103 0.000 3.081 74 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 74 T C 0.730 175.562 174.700 0.220 0.000 1.113 74 T CA 0.318 62.522 62.100 0.173 0.000 1.082 74 T CB -0.024 68.928 68.868 0.141 0.000 0.939 74 T HN 0.401 nan 8.240 nan 0.000 0.506 75 R N 0.365 120.941 120.500 0.126 0.000 2.408 75 R HA 0.433 4.773 4.340 -0.000 0.000 0.308 75 R C 0.991 177.351 176.300 0.101 0.000 1.210 75 R CA 0.620 56.760 56.100 0.067 0.000 1.115 75 R CB -0.390 29.918 30.300 0.014 0.000 1.127 75 R HN 0.331 nan 8.270 nan 0.000 0.523 76 G N 1.921 110.835 108.800 0.190 0.000 2.307 76 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 76 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 76 G C 0.612 175.706 174.900 0.323 0.000 1.005 76 G CA -0.282 44.956 45.100 0.230 0.000 0.634 76 G HN 1.160 nan 8.290 nan 0.000 0.496 77 G N 0.356 109.327 108.800 0.285 0.000 2.246 77 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.273 77 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.273 77 G C -0.160 174.895 174.900 0.258 0.000 1.055 77 G CA 0.764 46.002 45.100 0.229 0.000 0.851 77 G HN 0.905 nan 8.290 nan 0.000 0.500 78 D N -0.568 119.943 120.400 0.185 0.000 2.345 78 D HA 0.373 5.013 4.640 -0.000 0.000 0.247 78 D C 0.839 177.207 176.300 0.113 0.000 1.108 78 D CA -0.191 53.917 54.000 0.181 0.000 0.894 78 D CB 1.649 42.538 40.800 0.149 0.000 1.203 78 D HN 0.090 nan 8.370 nan 0.000 0.430 79 V N 3.100 123.084 119.914 0.117 0.000 2.405 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.264 79 V C 1.421 177.514 176.094 -0.001 0.000 1.048 79 V CA 0.163 62.462 62.300 -0.001 0.000 0.966 79 V CB 0.532 32.339 31.823 -0.026 0.000 1.015 79 V HN 0.483 nan 8.190 nan 0.000 0.477 80 E N 3.155 123.341 120.200 -0.022 0.000 2.400 80 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 80 E C 0.627 177.210 176.600 -0.028 0.000 1.012 80 E CA 0.158 56.552 56.400 -0.010 0.000 0.875 80 E CB 0.760 30.459 29.700 -0.001 0.000 0.859 80 E HN 0.773 nan 8.360 nan 0.000 0.498 81 Q N -0.018 119.750 119.800 -0.054 0.000 2.352 81 Q HA 0.533 4.872 4.340 -0.000 0.000 0.270 81 Q C -2.140 173.808 176.000 -0.086 0.000 1.006 81 Q CA -0.566 55.200 55.803 -0.061 0.000 0.880 81 Q CB 2.073 30.786 28.738 -0.043 0.000 1.392 81 Q HN 0.026 nan 8.270 nan 0.000 0.401 82 A N 4.763 127.524 122.820 -0.098 0.000 2.375 82 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 82 A C -1.501 176.044 177.584 -0.065 0.000 1.066 82 A CA -0.564 51.419 52.037 -0.089 0.000 0.722 82 A CB 0.920 19.852 19.000 -0.113 0.000 1.206 82 A HN 0.675 nan 8.150 nan 0.000 0.435 83 L N 2.484 123.688 121.223 -0.031 0.000 2.331 83 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 83 L C -0.735 176.181 176.870 0.076 0.000 1.022 83 L CA -0.689 54.153 54.840 0.002 0.000 0.812 83 L CB 1.757 43.811 42.059 -0.009 0.000 1.257 83 L HN 0.619 nan 8.230 nan 0.000 0.435 84 L N 3.404 124.725 121.223 0.163 0.000 2.384 84 L HA 0.319 4.659 4.340 -0.000 0.000 0.261 84 L C -1.868 175.158 176.870 0.259 0.000 1.024 84 L CA -1.518 53.489 54.840 0.278 0.000 0.899 84 L CB 1.200 43.510 42.059 0.418 0.000 1.243 84 L HN 0.327 nan 8.230 nan 0.000 0.449 85 P HA -0.155 nan 4.420 nan 0.000 0.223 85 P C 1.377 178.704 177.300 0.044 0.000 1.144 85 P CA 0.831 63.979 63.100 0.081 0.000 0.783 85 P CB 0.386 32.105 31.700 0.032 0.000 0.771 86 A N -2.594 120.240 122.820 0.023 0.000 2.167 86 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 86 A C 0.281 177.617 177.584 -0.414 0.000 1.151 86 A CA 0.687 52.598 52.037 -0.209 0.000 0.735 86 A CB -0.846 17.980 19.000 -0.290 0.000 0.802 86 A HN 0.156 nan 8.150 nan 0.000 0.467 87 Y N 0.030 120.403 120.300 0.121 0.000 2.350 87 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 87 Y C -2.417 173.562 175.900 0.131 0.000 0.961 87 Y CA -2.925 55.241 58.100 0.111 0.000 1.100 87 Y CB 1.732 40.268 38.460 0.126 0.000 1.179 87 Y HN 0.027 nan 8.280 nan 0.000 0.454 88 P HA 0.055 nan 4.420 nan 0.000 0.275 88 P C 0.356 177.809 177.300 0.255 0.000 1.228 88 P CA -0.334 62.877 63.100 0.185 0.000 0.786 88 P CB 1.650 33.421 31.700 0.118 0.000 0.927 89 K N 1.202 121.714 120.400 0.187 0.000 2.020 89 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 89 K C 1.080 177.788 176.600 0.181 0.000 1.050 89 K CA 1.585 57.963 56.287 0.152 0.000 0.929 89 K CB 0.212 32.738 32.500 0.044 0.000 0.714 89 K HN 0.675 nan 8.250 nan 0.000 0.443 90 E N -0.627 119.651 120.200 0.130 0.000 2.442 90 E HA 0.069 4.419 4.350 -0.000 0.000 0.271 90 E C -0.877 175.773 176.600 0.083 0.000 1.002 90 E CA -0.747 55.720 56.400 0.113 0.000 0.864 90 E CB 0.195 29.940 29.700 0.075 0.000 1.573 90 E HN 0.090 nan 8.360 nan 0.000 0.456 91 L N 1.860 123.120 121.223 0.061 0.000 2.700 91 L HA -0.082 4.258 4.340 -0.000 0.000 0.276 91 L C -0.283 176.609 176.870 0.035 0.000 1.200 91 L CA 0.909 55.774 54.840 0.041 0.000 0.951 91 L CB -0.768 41.308 42.059 0.029 0.000 1.226 91 L HN 0.623 nan 8.230 nan 0.000 0.489 92 N N 0.847 119.567 118.700 0.033 0.000 2.948 92 N HA -0.187 4.553 4.740 -0.000 0.000 0.239 92 N C 0.048 175.574 175.510 0.028 0.000 0.954 92 N CA 1.281 54.347 53.050 0.025 0.000 0.941 92 N CB -1.032 37.466 38.487 0.019 0.000 1.101 92 N HN 0.617 nan 8.380 nan 0.000 0.579 93 S N -0.787 114.936 115.700 0.038 0.000 2.580 93 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 93 S C 1.544 176.165 174.600 0.034 0.000 1.329 93 S CA 0.401 58.623 58.200 0.037 0.000 1.036 93 S CB 0.895 64.123 63.200 0.047 0.000 0.919 93 S HN 0.233 nan 8.310 nan 0.000 0.515 94 T N 3.291 117.860 114.554 0.025 0.000 2.857 94 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 94 T C 0.601 175.316 174.700 0.026 0.000 1.048 94 T CA 0.890 63.002 62.100 0.021 0.000 1.139 94 T CB -0.111 68.765 68.868 0.013 0.000 0.874 94 T HN 0.589 nan 8.240 nan 0.000 0.455 95 Q N 2.197 122.014 119.800 0.028 0.000 2.352 95 Q HA 0.205 4.545 4.340 -0.000 0.000 0.260 95 Q C -2.362 173.668 176.000 0.050 0.000 0.976 95 Q CA -1.718 54.101 55.803 0.026 0.000 0.881 95 Q CB 0.354 29.100 28.738 0.012 0.000 1.235 95 Q HN 0.263 nan 8.270 nan 0.000 0.419 96 P HA 0.090 nan 4.420 nan 0.000 0.276 96 P C -0.501 176.863 177.300 0.106 0.000 1.244 96 P CA -0.473 62.687 63.100 0.099 0.000 0.801 96 P CB 0.447 32.195 31.700 0.080 0.000 1.006 97 F N 1.590 121.550 119.950 0.016 0.000 2.572 97 F HA 0.036 4.563 4.527 -0.000 0.000 0.370 97 F C 0.906 176.636 175.800 -0.117 0.000 1.103 97 F CA 0.358 58.316 58.000 -0.071 0.000 1.286 97 F CB 0.496 39.410 39.000 -0.144 0.000 1.105 97 F HN 0.277 nan 8.300 nan 0.000 0.583 98 Q N 6.388 125.723 119.800 -0.775 0.000 2.372 98 Q HA 0.288 4.628 4.340 -0.000 0.000 0.259 98 Q C -0.437 175.168 176.000 -0.657 0.000 0.993 98 Q CA -0.691 54.800 55.803 -0.519 0.000 0.854 98 Q CB 1.332 29.854 28.738 -0.361 0.000 1.231 98 Q HN 0.887 nan 8.270 nan 0.000 0.462 99 L N 4.690 125.746 121.223 -0.278 0.000 2.327 99 L HA 0.344 4.684 4.340 -0.000 0.000 0.192 99 L C -0.141 176.627 176.870 -0.170 0.000 1.158 99 L CA 1.058 55.822 54.840 -0.127 0.000 0.813 99 L CB 0.019 42.047 42.059 -0.051 0.000 1.021 99 L HN 0.624 nan 8.230 nan 0.000 0.481 100 L N 0.890 121.950 121.223 -0.272 0.000 2.371 100 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 100 L C -0.222 176.606 176.870 -0.071 0.000 1.124 100 L CA 0.086 54.751 54.840 -0.291 0.000 0.816 100 L CB 0.938 42.818 42.059 -0.298 0.000 1.129 100 L HN 0.347 nan 8.230 nan 0.000 0.448 101 E N 1.238 121.462 120.200 0.039 0.000 2.390 101 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 101 E C -1.727 174.916 176.600 0.072 0.000 0.992 101 E CA -0.596 55.855 56.400 0.085 0.000 0.790 101 E CB 2.389 32.214 29.700 0.208 0.000 1.248 101 E HN 0.487 nan 8.360 nan 0.000 0.447 102 T N 2.031 116.614 114.554 0.047 0.000 2.906 102 T HA 0.511 4.861 4.350 -0.000 0.000 0.302 102 T C -1.181 173.541 174.700 0.036 0.000 1.002 102 T CA -0.575 61.542 62.100 0.027 0.000 0.988 102 T CB 1.053 69.927 68.868 0.010 0.000 0.972 102 T HN 0.516 nan 8.240 nan 0.000 0.447 103 S N 2.641 118.369 115.700 0.047 0.000 2.596 103 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 103 S C -2.547 172.076 174.600 0.038 0.000 1.155 103 S CA -1.388 56.839 58.200 0.044 0.000 0.827 103 S CB 1.454 64.691 63.200 0.062 0.000 1.130 103 S HN 0.240 nan 8.310 nan 0.000 0.467 104 P HA -0.114 nan 4.420 nan 0.000 0.217 104 P C 1.128 178.449 177.300 0.035 0.000 1.148 104 P CA 1.327 64.440 63.100 0.021 0.000 0.828 104 P CB -0.006 31.702 31.700 0.013 0.000 0.783 105 Q N -2.784 117.051 119.800 0.059 0.000 2.352 105 Q HA 0.182 4.522 4.340 -0.000 0.000 0.212 105 Q C -0.057 176.057 176.000 0.190 0.000 0.888 105 Q CA 0.188 56.043 55.803 0.087 0.000 0.934 105 Q CB 0.314 29.086 28.738 0.057 0.000 1.093 105 Q HN 0.231 nan 8.270 nan 0.000 0.523 106 F N 1.903 121.848 119.950 -0.008 0.000 2.622 106 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 106 F C -1.789 174.024 175.800 0.022 0.000 1.135 106 F CA -1.397 56.606 58.000 0.006 0.000 1.015 106 F CB 1.632 40.635 39.000 0.005 0.000 1.275 106 F HN 0.063 nan 8.300 nan 0.000 0.457 107 I N 3.542 123.770 120.570 -0.570 0.000 2.689 107 I HA 0.688 4.858 4.170 -0.000 0.000 0.299 107 I C -2.332 173.436 176.117 -0.582 0.000 1.059 107 I CA -0.941 60.120 61.300 -0.399 0.000 1.055 107 I CB 2.566 40.455 38.000 -0.185 0.000 1.243 107 I HN 0.669 nan 8.210 nan 0.000 0.425 108 Y N 4.806 124.889 120.300 -0.361 0.000 2.278 108 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 108 Y C -1.804 174.065 175.900 -0.051 0.000 1.166 108 Y CA -1.018 56.958 58.100 -0.208 0.000 1.211 108 Y CB 1.298 39.709 38.460 -0.081 0.000 1.167 108 Y HN 0.791 nan 8.280 nan 0.000 0.434 109 Q N 3.920 123.847 119.800 0.211 0.000 2.375 109 Q HA 0.880 5.220 4.340 -0.000 0.000 0.271 109 Q C -1.000 175.099 176.000 0.166 0.000 1.074 109 Q CA -1.313 54.552 55.803 0.103 0.000 0.808 109 Q CB 2.769 31.566 28.738 0.099 0.000 1.327 109 Q HN 0.704 nan 8.270 nan 0.000 0.441 110 A N 2.600 125.498 122.820 0.129 0.000 2.366 110 A HA 0.316 4.636 4.320 -0.000 0.000 0.322 110 A C -0.460 177.402 177.584 0.464 0.000 1.397 110 A CA -0.416 51.785 52.037 0.272 0.000 0.984 110 A CB 0.233 19.227 19.000 -0.010 0.000 1.149 110 A HN 0.646 nan 8.150 nan 0.000 0.540 111 Q N 1.103 121.201 119.800 0.497 0.000 2.230 111 Q HA 0.654 4.994 4.340 -0.000 0.000 0.248 111 Q C -0.099 176.007 176.000 0.176 0.000 0.915 111 Q CA -0.372 55.640 55.803 0.349 0.000 0.900 111 Q CB 1.738 30.664 28.738 0.314 0.000 1.229 111 Q HN 0.882 nan 8.270 nan 0.000 0.439 112 S N -0.535 115.108 115.700 -0.095 0.000 2.565 112 S HA 0.926 5.396 4.470 -0.000 0.000 0.269 112 S C -0.582 173.576 174.600 -0.737 0.000 1.153 112 S CA -0.273 57.510 58.200 -0.694 0.000 0.835 112 S CB 2.049 64.883 63.200 -0.610 0.000 1.122 112 S HN 0.918 nan 8.310 nan 0.000 0.462 113 G N 0.030 108.101 108.800 -1.214 0.000 2.340 113 G HA2 0.472 4.432 3.960 -0.000 0.000 0.299 113 G HA3 0.472 4.432 3.960 -0.000 0.000 0.299 113 G C -2.337 172.214 174.900 -0.582 0.000 1.291 113 G CA -0.927 43.812 45.100 -0.602 0.000 0.841 113 G HN 0.919 nan 8.290 nan 0.000 0.500 114 L N 1.289 122.337 121.223 -0.293 0.000 2.298 114 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 114 L C 0.654 177.521 176.870 -0.005 0.000 1.013 114 L CA -0.527 54.181 54.840 -0.221 0.000 0.824 114 L CB 1.601 43.495 42.059 -0.275 0.000 1.221 114 L HN 0.725 nan 8.230 nan 0.000 0.418 115 T N 1.561 116.167 114.554 0.086 0.000 2.688 115 T HA 0.865 5.215 4.350 -0.000 0.000 0.249 115 T C 0.153 174.861 174.700 0.014 0.000 0.944 115 T CA 0.363 62.497 62.100 0.057 0.000 1.058 115 T CB 1.444 70.338 68.868 0.044 0.000 1.673 115 T HN 0.935 nan 8.240 nan 0.000 0.565 116 G N 0.629 109.422 108.800 -0.011 0.000 2.796 116 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.571 116 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.571 116 G C 0.352 175.248 174.900 -0.007 0.000 1.370 116 G CA 0.535 45.630 45.100 -0.009 0.000 0.856 116 G HN 0.865 nan 8.290 nan 0.000 0.538 117 R N -0.617 119.882 120.500 -0.002 0.000 2.134 117 R HA -0.140 4.200 4.340 -0.000 0.000 0.248 117 R C 1.585 177.893 176.300 0.014 0.000 1.143 117 R CA 2.696 58.797 56.100 0.002 0.000 0.957 117 R CB -0.123 30.181 30.300 0.007 0.000 0.867 117 R HN 0.574 nan 8.270 nan 0.000 0.441 118 D N -1.344 119.077 120.400 0.035 0.000 2.469 118 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 118 D C 0.014 176.363 176.300 0.081 0.000 1.154 118 D CA 0.221 54.261 54.000 0.066 0.000 0.832 118 D CB 0.723 41.580 40.800 0.095 0.000 1.008 118 D HN 0.279 nan 8.370 nan 0.000 0.506 119 G N 2.171 110.991 108.800 0.034 0.000 2.378 119 G HA2 0.212 4.172 3.960 -0.000 0.000 0.255 119 G HA3 0.212 4.172 3.960 -0.000 0.000 0.255 119 G C -1.754 173.085 174.900 -0.101 0.000 1.270 119 G CA -0.794 44.297 45.100 -0.015 0.000 0.876 119 G HN -0.088 nan 8.290 nan 0.000 0.521 120 P HA 0.003 nan 4.420 nan 0.000 0.225 120 P C 0.922 178.091 177.300 -0.218 0.000 1.156 120 P CA 0.723 63.641 63.100 -0.303 0.000 0.787 120 P CB 0.455 31.797 31.700 -0.597 0.000 0.802 121 D N -1.156 119.164 120.400 -0.133 0.000 2.349 121 D HA -0.028 4.612 4.640 -0.000 0.000 0.224 121 D C 0.415 176.713 176.300 -0.004 0.000 1.029 121 D CA 0.377 54.366 54.000 -0.018 0.000 0.879 121 D CB -0.289 40.602 40.800 0.152 0.000 0.906 121 D HN 0.149 nan 8.370 nan 0.000 0.528 122 N N 2.215 120.888 118.700 -0.045 0.000 2.411 122 N HA 0.021 4.761 4.740 -0.000 0.000 0.259 122 N C -1.504 173.965 175.510 -0.069 0.000 1.103 122 N CA -1.811 51.201 53.050 -0.063 0.000 0.954 122 N CB 1.567 40.020 38.487 -0.056 0.000 1.085 122 N HN -0.157 nan 8.380 nan 0.000 0.485 123 P HA -0.185 nan 4.420 nan 0.000 0.218 123 P C 0.717 177.983 177.300 -0.056 0.000 1.146 123 P CA 1.119 64.179 63.100 -0.066 0.000 0.813 123 P CB 0.112 31.769 31.700 -0.072 0.000 0.778 124 A N 0.083 122.870 122.820 -0.055 0.000 2.067 124 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 124 A C 1.866 179.430 177.584 -0.034 0.000 1.158 124 A CA 1.239 53.250 52.037 -0.043 0.000 0.661 124 A CB -0.935 18.040 19.000 -0.042 0.000 0.801 124 A HN 0.167 nan 8.150 nan 0.000 0.452 125 N N -0.189 118.488 118.700 -0.038 0.000 2.268 125 N HA 0.312 5.052 4.740 -0.000 0.000 0.204 125 N C 0.780 176.269 175.510 -0.035 0.000 1.124 125 N CA 1.014 54.046 53.050 -0.030 0.000 0.838 125 N CB 0.533 39.002 38.487 -0.031 0.000 0.994 125 N HN 0.623 nan 8.380 nan 0.000 0.489 126 G N 1.354 110.129 108.800 -0.042 0.000 2.466 126 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.316 126 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.316 126 G C -2.984 171.878 174.900 -0.064 0.000 1.270 126 G CA -0.999 44.075 45.100 -0.043 0.000 0.982 126 G HN 0.032 nan 8.290 nan 0.000 0.506 127 P HA 0.357 nan 4.420 nan 0.000 0.274 127 P C 0.072 177.291 177.300 -0.135 0.000 1.246 127 P CA -0.325 62.727 63.100 -0.080 0.000 0.795 127 P CB 0.457 32.119 31.700 -0.063 0.000 1.006 128 R N 1.523 121.947 120.500 -0.127 0.000 2.698 128 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 128 R C -1.731 174.362 176.300 -0.346 0.000 1.026 128 R CA -1.148 54.843 56.100 -0.181 0.000 1.102 128 R CB -0.857 29.396 30.300 -0.078 0.000 0.978 128 R HN 0.452 nan 8.270 nan 0.000 0.436 129 P HA -0.047 nan 4.420 nan 0.000 0.267 129 P C -0.616 176.196 177.300 -0.813 0.000 1.209 129 P CA -0.211 62.178 63.100 -1.185 0.000 0.763 129 P CB 0.530 31.162 31.700 -1.779 0.000 0.816 130 L N 6.178 127.089 121.223 -0.520 0.000 2.342 130 L HA 0.213 4.553 4.340 -0.000 0.000 0.285 130 L C -0.586 176.222 176.870 -0.103 0.000 1.095 130 L CA -0.556 54.175 54.840 -0.181 0.000 0.843 130 L CB -1.106 40.939 42.059 -0.024 0.000 1.201 130 L HN 0.201 nan 8.230 nan 0.000 0.445 131 Y N 3.710 124.062 120.300 0.087 0.000 2.304 131 Y HA 0.280 4.829 4.550 -0.000 0.000 0.327 131 Y C 0.866 176.851 175.900 0.141 0.000 1.209 131 Y CA -0.337 57.857 58.100 0.158 0.000 1.299 131 Y CB 0.542 39.080 38.460 0.131 0.000 1.249 131 Y HN 0.559 nan 8.280 nan 0.000 0.519 132 N N 1.435 120.324 118.700 0.315 0.000 2.518 132 N HA 0.391 5.131 4.740 -0.000 0.000 0.283 132 N C -1.137 174.500 175.510 0.211 0.000 1.119 132 N CA -0.316 52.863 53.050 0.215 0.000 0.983 132 N CB 2.083 40.671 38.487 0.170 0.000 1.139 132 N HN 0.427 nan 8.380 nan 0.000 0.465 133 V N 0.866 120.885 119.914 0.176 0.000 2.876 133 V HA 0.205 4.325 4.120 -0.000 0.000 0.312 133 V C 1.171 177.366 176.094 0.168 0.000 1.085 133 V CA -0.599 61.815 62.300 0.190 0.000 0.945 133 V CB 2.167 34.118 31.823 0.213 0.000 1.017 133 V HN 0.740 nan 8.190 nan 0.000 0.428 134 E N 3.187 123.504 120.200 0.194 0.000 2.031 134 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 134 E C 0.268 176.894 176.600 0.042 0.000 0.994 134 E CA 1.356 57.825 56.400 0.116 0.000 0.800 134 E CB 0.260 30.034 29.700 0.123 0.000 0.752 134 E HN 0.723 nan 8.360 nan 0.000 0.447 135 K N -1.114 119.292 120.400 0.010 0.000 2.372 135 K HA 0.223 4.543 4.320 -0.000 0.000 0.251 135 K C -0.271 176.321 176.600 -0.013 0.000 1.055 135 K CA -0.693 55.512 56.287 -0.137 0.000 0.879 135 K CB 0.984 33.209 32.500 -0.459 0.000 1.384 135 K HN -0.226 nan 8.250 nan 0.000 0.465 136 D N -0.178 120.193 120.400 -0.048 0.000 2.389 136 D HA 0.186 4.826 4.640 -0.000 0.000 0.206 136 D C -0.629 175.698 176.300 0.045 0.000 1.055 136 D CA 0.355 54.378 54.000 0.037 0.000 0.856 136 D CB 0.877 41.685 40.800 0.013 0.000 0.957 136 D HN 0.495 nan 8.370 nan 0.000 0.509 137 A N 0.282 123.049 122.820 -0.089 0.000 2.408 137 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 137 A C -1.690 175.773 177.584 -0.201 0.000 1.040 137 A CA -0.602 51.411 52.037 -0.040 0.000 0.707 137 A CB 0.919 19.891 19.000 -0.047 0.000 1.235 137 A HN -0.036 nan 8.150 nan 0.000 0.418 138 Y N 0.612 120.891 120.300 -0.035 0.000 2.409 138 Y HA 0.645 5.195 4.550 -0.000 0.000 0.343 138 Y C -0.008 175.869 175.900 -0.038 0.000 0.973 138 Y CA -0.906 57.175 58.100 -0.032 0.000 1.064 138 Y CB 2.425 40.864 38.460 -0.034 0.000 1.207 138 Y HN 0.719 nan 8.280 nan 0.000 0.452 139 V N 5.295 125.264 119.914 0.091 0.000 2.668 139 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 139 V C -1.407 174.704 176.094 0.028 0.000 1.071 139 V CA -1.056 61.266 62.300 0.037 0.000 0.894 139 V CB 1.693 33.519 31.823 0.004 0.000 1.008 139 V HN 0.699 nan 8.190 nan 0.000 0.425 140 L N 7.060 128.291 121.223 0.013 0.000 2.654 140 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 140 L C 0.790 177.658 176.870 -0.004 0.000 1.169 140 L CA 1.322 56.163 54.840 0.002 0.000 0.947 140 L CB 0.283 42.332 42.059 -0.018 0.000 1.232 140 L HN 0.974 nan 8.230 nan 0.000 0.486 141 A N 4.683 127.503 122.820 0.000 0.000 2.351 141 A HA 0.237 4.557 4.320 -0.000 0.000 0.257 141 A C 0.254 177.833 177.584 -0.008 0.000 1.087 141 A CA -0.522 51.512 52.037 -0.005 0.000 0.798 141 A CB 0.140 19.139 19.000 -0.003 0.000 1.033 141 A HN 0.768 nan 8.150 nan 0.000 0.488 142 E N 0.039 120.233 120.200 -0.010 0.000 2.452 142 E HA 0.307 4.657 4.350 -0.000 0.000 0.261 142 E C 1.304 177.898 176.600 -0.009 0.000 0.987 142 E CA 1.163 57.556 56.400 -0.011 0.000 0.926 142 E CB 0.131 29.824 29.700 -0.011 0.000 0.934 142 E HN 1.358 nan 8.360 nan 0.000 0.452 143 G N 3.252 112.046 108.800 -0.010 0.000 2.205 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 143 G C 0.093 174.989 174.900 -0.006 0.000 0.980 143 G CA 0.123 45.218 45.100 -0.008 0.000 0.632 143 G HN 0.504 nan 8.290 nan 0.000 0.533 144 Q N -0.210 119.586 119.800 -0.007 0.000 2.293 144 Q HA 0.435 4.775 4.340 -0.000 0.000 0.261 144 Q C 0.684 176.679 176.000 -0.009 0.000 0.960 144 Q CA -0.421 55.380 55.803 -0.004 0.000 0.882 144 Q CB 1.071 29.809 28.738 0.000 0.000 1.275 144 Q HN 0.521 nan 8.270 nan 0.000 0.445 145 N N 1.005 119.700 118.700 -0.007 0.000 2.280 145 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 145 N C -0.237 175.265 175.510 -0.013 0.000 1.109 145 N CA 0.107 53.150 53.050 -0.012 0.000 0.855 145 N CB 0.827 39.308 38.487 -0.010 0.000 0.974 145 N HN 0.502 nan 8.380 nan 0.000 0.482 146 E N 0.762 120.958 120.200 -0.007 0.000 2.343 146 E HA 0.299 4.649 4.350 -0.000 0.000 0.278 146 E C -1.883 174.720 176.600 0.005 0.000 0.910 146 E CA -0.642 55.756 56.400 -0.004 0.000 0.757 146 E CB 1.649 31.349 29.700 0.001 0.000 1.218 146 E HN -0.109 nan 8.360 nan 0.000 0.435 147 L N 3.659 124.885 121.223 0.005 0.000 2.362 147 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 147 L C -1.208 175.673 176.870 0.019 0.000 0.998 147 L CA -0.548 54.304 54.840 0.021 0.000 0.820 147 L CB 1.769 43.838 42.059 0.016 0.000 1.270 147 L HN 0.739 nan 8.230 nan 0.000 0.415 148 Q N 3.888 123.707 119.800 0.032 0.000 2.333 148 Q HA 0.463 4.802 4.340 -0.000 0.000 0.267 148 Q C -1.196 174.790 176.000 -0.023 0.000 1.012 148 Q CA -0.698 55.113 55.803 0.014 0.000 0.824 148 Q CB 3.198 31.949 28.738 0.022 0.000 1.290 148 Q HN 0.431 nan 8.270 nan 0.000 0.449 149 V N 4.157 124.016 119.914 -0.092 0.000 2.315 149 V HA 0.272 4.392 4.120 -0.000 0.000 0.265 149 V C -2.118 173.897 176.094 -0.132 0.000 1.019 149 V CA -1.310 60.807 62.300 -0.304 0.000 0.824 149 V CB 0.697 32.205 31.823 -0.526 0.000 1.072 149 V HN 0.634 nan 8.190 nan 0.000 0.448 153 Y N 1.612 122.127 120.300 0.360 0.000 2.406 153 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 153 Y C -0.774 175.254 175.900 0.213 0.000 0.975 153 Y CA -0.490 57.695 58.100 0.142 0.000 1.056 153 Y CB 1.846 40.179 38.460 -0.212 0.000 1.210 153 Y HN 0.599 nan 8.280 nan 0.000 0.448 154 T N 6.551 120.765 114.554 -0.566 0.000 2.788 154 T HA 0.126 4.476 4.350 -0.000 0.000 0.296 154 T C -0.612 173.635 174.700 -0.755 0.000 1.009 154 T CA -0.610 61.218 62.100 -0.452 0.000 0.949 154 T CB 0.455 69.217 68.868 -0.178 0.000 0.946 154 T HN 0.687 nan 8.240 nan 0.000 0.453 155 D N 2.396 122.522 120.400 -0.456 0.000 2.461 155 D HA -0.057 4.583 4.640 -0.000 0.000 0.231 155 D C 0.862 177.095 176.300 -0.112 0.000 1.208 155 D CA 0.000 53.900 54.000 -0.167 0.000 0.879 155 D CB 0.670 41.573 40.800 0.172 0.000 1.220 155 D HN 0.629 nan 8.370 nan 0.000 0.480 156 A N 1.967 124.772 122.820 -0.026 0.000 2.324 156 A HA 0.356 4.675 4.320 -0.000 0.000 0.240 156 A C 0.809 178.396 177.584 0.006 0.000 1.347 156 A CA 0.783 52.815 52.037 -0.008 0.000 1.036 156 A CB -0.404 18.605 19.000 0.014 0.000 0.917 156 A HN 0.500 nan 8.150 nan 0.000 0.519 157 A N -2.356 120.468 122.820 0.007 0.000 2.631 157 A HA 0.484 4.804 4.320 -0.000 0.000 0.258 157 A C 1.336 178.919 177.584 -0.002 0.000 1.027 157 A CA 0.715 52.758 52.037 0.010 0.000 1.015 157 A CB -0.559 18.457 19.000 0.027 0.000 1.206 157 A HN 1.874 nan 8.150 nan 0.000 0.556 158 G N 0.410 109.199 108.800 -0.017 0.000 2.162 158 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 158 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 158 G C -0.198 174.680 174.900 -0.036 0.000 0.976 158 G CA 0.176 45.258 45.100 -0.029 0.000 0.655 158 G HN 0.533 nan 8.290 nan 0.000 0.533 159 N N 1.216 119.907 118.700 -0.015 0.000 2.497 159 N HA 0.380 5.120 4.740 -0.000 0.000 0.268 159 N C -0.042 175.413 175.510 -0.092 0.000 1.171 159 N CA 0.690 53.691 53.050 -0.081 0.000 0.948 159 N CB 0.976 39.436 38.487 -0.044 0.000 1.069 159 N HN 0.210 nan 8.380 nan 0.000 0.460 160 T N 2.674 117.101 114.554 -0.213 0.000 2.779 160 T HA 0.476 4.825 4.350 -0.000 0.000 0.280 160 T C -0.398 174.203 174.700 -0.165 0.000 0.987 160 T CA -0.371 61.685 62.100 -0.073 0.000 0.966 160 T CB 0.126 68.977 68.868 -0.030 0.000 0.933 160 T HN 0.167 nan 8.240 nan 0.000 0.442 161 F N 1.880 121.942 119.950 0.187 0.000 2.427 161 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 161 F C 0.732 176.749 175.800 0.361 0.000 1.125 161 F CA -0.895 57.285 58.000 0.300 0.000 0.989 161 F CB 1.535 40.781 39.000 0.410 0.000 1.165 161 F HN 0.344 nan 8.300 nan 0.000 0.442 162 T N 2.990 117.768 114.554 0.373 0.000 2.772 162 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 162 T C -0.442 174.300 174.700 0.070 0.000 0.994 162 T CA -0.862 61.369 62.100 0.219 0.000 0.951 162 T CB 1.007 69.941 68.868 0.110 0.000 0.933 162 T HN 0.448 nan 8.240 nan 0.000 0.447 163 K N 2.745 123.050 120.400 -0.158 0.000 2.240 163 K HA 0.522 4.842 4.320 -0.000 0.000 0.271 163 K C -0.827 175.490 176.600 -0.473 0.000 1.018 163 K CA -0.316 55.623 56.287 -0.580 0.000 0.874 163 K CB 0.700 32.668 32.500 -0.886 0.000 1.098 163 K HN 0.462 nan 8.250 nan 0.000 0.458 164 T N 4.811 119.069 114.554 -0.493 0.000 2.840 164 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 164 T C -0.985 173.479 174.700 -0.394 0.000 0.991 164 T CA -0.488 61.430 62.100 -0.303 0.000 0.964 164 T CB 0.184 68.957 68.868 -0.160 0.000 0.954 164 T HN 0.312 nan 8.240 nan 0.000 0.438 165 F N 2.108 121.947 119.950 -0.186 0.000 2.411 165 F HA 0.509 5.036 4.527 -0.000 0.000 0.350 165 F C 0.267 176.002 175.800 -0.108 0.000 1.114 165 F CA -0.851 57.066 58.000 -0.139 0.000 1.135 165 F CB 1.055 39.959 39.000 -0.160 0.000 1.120 165 F HN 0.178 nan 8.300 nan 0.000 0.495 166 V N 5.689 125.648 119.914 0.074 0.000 2.350 166 V HA 0.405 4.525 4.120 -0.000 0.000 0.285 166 V C -0.414 175.702 176.094 0.036 0.000 1.014 166 V CA -0.671 61.651 62.300 0.036 0.000 0.831 166 V CB 1.143 32.975 31.823 0.014 0.000 1.000 166 V HN 0.459 nan 8.190 nan 0.000 0.433 167 L N 5.223 126.454 121.223 0.012 0.000 2.325 167 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 167 L C 0.191 177.044 176.870 -0.028 0.000 1.023 167 L CA -0.168 54.660 54.840 -0.020 0.000 0.811 167 L CB 1.468 43.500 42.059 -0.045 0.000 1.249 167 L HN 0.484 nan 8.230 nan 0.000 0.431 168 K N 1.154 121.526 120.400 -0.046 0.000 2.221 168 K HA 0.519 4.839 4.320 -0.000 0.000 0.243 168 K C -0.570 175.984 176.600 -0.078 0.000 0.968 168 K CA -1.150 55.110 56.287 -0.044 0.000 0.846 168 K CB 2.007 34.493 32.500 -0.024 0.000 1.141 168 K HN 0.440 nan 8.250 nan 0.000 0.434 169 R N 0.280 120.741 120.500 -0.064 0.000 2.484 169 R HA 0.013 4.353 4.340 -0.000 0.000 0.293 169 R C 0.521 176.758 176.300 -0.106 0.000 1.023 169 R CA 1.478 57.530 56.100 -0.081 0.000 1.037 169 R CB -0.278 29.991 30.300 -0.052 0.000 0.951 169 R HN 0.884 nan 8.270 nan 0.000 0.418 170 G N 3.090 111.791 108.800 -0.166 0.000 2.160 170 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 170 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 170 G C -0.518 174.216 174.900 -0.277 0.000 1.008 170 G CA 0.404 45.382 45.100 -0.203 0.000 0.724 170 G HN 0.726 nan 8.290 nan 0.000 0.514 171 D N -1.063 119.135 120.400 -0.337 0.000 2.492 171 D HA 0.508 5.148 4.640 -0.000 0.000 0.248 171 D C 0.696 176.735 176.300 -0.435 0.000 1.101 171 D CA -0.876 52.970 54.000 -0.257 0.000 0.840 171 D CB 0.722 41.459 40.800 -0.105 0.000 1.209 171 D HN 0.107 nan 8.370 nan 0.000 0.524 172 Y N 1.209 121.288 120.300 -0.369 0.000 2.490 172 Y HA 0.281 4.831 4.550 -0.000 0.000 0.281 172 Y C 1.150 176.594 175.900 -0.759 0.000 1.174 172 Y CA -0.108 57.560 58.100 -0.720 0.000 1.295 172 Y CB 0.502 38.247 38.460 -1.192 0.000 1.062 172 Y HN 0.366 nan 8.280 nan 0.000 0.522 173 A N 0.832 123.513 122.820 -0.231 0.000 2.260 173 A HA 0.570 4.890 4.320 -0.000 0.000 0.312 173 A C -0.666 176.926 177.584 0.013 0.000 1.321 173 A CA -0.455 51.597 52.037 0.025 0.000 0.928 173 A CB 0.027 19.194 19.000 0.278 0.000 1.158 173 A HN 0.021 nan 8.150 nan 0.000 0.542 174 V N 4.195 124.115 119.914 0.010 0.000 2.370 174 V HA 0.145 4.265 4.120 -0.000 0.000 0.279 174 V C 0.326 176.487 176.094 0.111 0.000 1.029 174 V CA -0.602 61.726 62.300 0.047 0.000 0.870 174 V CB 0.908 32.759 31.823 0.047 0.000 0.984 174 V HN 0.944 nan 8.190 nan 0.000 0.451 175 N N 3.069 121.831 118.700 0.105 0.000 2.497 175 N HA 0.412 5.152 4.740 -0.000 0.000 0.271 175 N C -0.888 174.645 175.510 0.038 0.000 1.142 175 N CA -0.351 52.766 53.050 0.110 0.000 0.965 175 N CB 1.527 40.059 38.487 0.075 0.000 1.077 175 N HN 0.447 nan 8.380 nan 0.000 0.462 176 V N 3.240 123.177 119.914 0.039 0.000 2.349 176 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 176 V C -0.681 175.296 176.094 -0.195 0.000 1.014 176 V CA -0.865 61.310 62.300 -0.208 0.000 0.826 176 V CB 0.855 32.617 31.823 -0.102 0.000 1.009 176 V HN 0.668 nan 8.190 nan 0.000 0.431 177 N N 3.825 122.331 118.700 -0.323 0.000 2.372 177 N HA 0.565 5.305 4.740 -0.000 0.000 0.285 177 N C -1.137 174.199 175.510 -0.290 0.000 1.008 177 N CA -0.432 52.513 53.050 -0.175 0.000 0.880 177 N CB 1.936 40.372 38.487 -0.085 0.000 1.239 177 N HN 0.478 nan 8.380 nan 0.000 0.484 178 Y N 0.382 120.660 120.300 -0.037 0.000 2.453 178 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 178 Y C 0.636 176.546 175.900 0.017 0.000 1.186 178 Y CA -0.537 57.561 58.100 -0.003 0.000 1.200 178 Y CB 1.614 40.097 38.460 0.039 0.000 1.247 178 Y HN 0.318 nan 8.280 nan 0.000 0.482 179 N N 0.577 119.406 118.700 0.214 0.000 2.371 179 N HA 0.516 5.256 4.740 -0.000 0.000 0.291 179 N C -2.067 173.493 175.510 0.083 0.000 1.053 179 N CA -0.420 52.697 53.050 0.111 0.000 0.870 179 N CB 2.068 40.591 38.487 0.060 0.000 1.503 179 N HN 0.223 nan 8.380 nan 0.000 0.485 180 V N 3.076 122.984 119.914 -0.009 0.000 2.407 180 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 180 V C -0.518 175.455 176.094 -0.202 0.000 1.018 180 V CA -0.636 61.544 62.300 -0.200 0.000 0.842 180 V CB 1.432 33.144 31.823 -0.184 0.000 0.996 180 V HN 0.587 nan 8.190 nan 0.000 0.426 181 Q N 3.384 123.031 119.800 -0.256 0.000 2.340 181 Q HA 0.381 4.721 4.340 -0.000 0.000 0.259 181 Q C -0.333 175.545 176.000 -0.203 0.000 0.964 181 Q CA -0.509 55.192 55.803 -0.169 0.000 0.900 181 Q CB 1.416 30.089 28.738 -0.110 0.000 1.228 181 Q HN 0.608 nan 8.270 nan 0.000 0.449 182 N N 1.708 120.326 118.700 -0.136 0.000 2.420 182 N HA 0.238 4.978 4.740 -0.000 0.000 0.249 182 N C -0.559 174.912 175.510 -0.065 0.000 1.033 182 N CA -0.200 52.789 53.050 -0.102 0.000 0.944 182 N CB 1.347 39.794 38.487 -0.066 0.000 1.113 182 N HN 0.715 nan 8.380 nan 0.000 0.502 183 A N 2.336 125.121 122.820 -0.058 0.000 2.348 183 A HA 0.416 4.736 4.320 -0.000 0.000 0.224 183 A C 0.969 178.540 177.584 -0.022 0.000 1.227 183 A CA 0.152 52.167 52.037 -0.037 0.000 0.885 183 A CB -0.153 18.824 19.000 -0.037 0.000 0.933 183 A HN 0.617 nan 8.150 nan 0.000 0.506 184 G N -1.091 107.698 108.800 -0.017 0.000 2.702 184 G HA2 0.422 4.382 3.960 -0.000 0.000 0.254 184 G HA3 0.422 4.382 3.960 -0.000 0.000 0.254 184 G C 0.389 175.286 174.900 -0.005 0.000 1.380 184 G CA 0.128 45.225 45.100 -0.006 0.000 1.042 184 G HN 0.130 nan 8.290 nan 0.000 0.557 185 E N -1.207 118.993 120.200 0.000 0.000 2.290 185 E HA 0.218 4.568 4.350 -0.000 0.000 0.197 185 E C 0.414 177.015 176.600 0.002 0.000 0.948 185 E CA 0.417 56.817 56.400 0.000 0.000 0.895 185 E CB 0.276 29.977 29.700 0.002 0.000 0.865 185 E HN 0.247 nan 8.360 nan 0.000 0.486 186 K N 0.598 121.001 120.400 0.005 0.000 2.118 186 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 186 K C -2.620 173.984 176.600 0.007 0.000 0.961 186 K CA -2.446 53.845 56.287 0.007 0.000 0.876 186 K CB 1.254 33.760 32.500 0.010 0.000 1.077 186 K HN -0.137 nan 8.250 nan 0.000 0.440 187 P HA 0.039 nan 4.420 nan 0.000 0.268 187 P C -0.899 176.411 177.300 0.016 0.000 1.205 187 P CA 0.040 63.145 63.100 0.008 0.000 0.771 187 P CB 0.432 32.137 31.700 0.008 0.000 0.858 188 L N 2.158 123.392 121.223 0.018 0.000 2.289 188 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 188 L C 0.848 177.741 176.870 0.039 0.000 1.049 188 L CA -0.353 54.510 54.840 0.039 0.000 0.804 188 L CB 0.843 42.933 42.059 0.052 0.000 1.195 188 L HN 0.357 nan 8.230 nan 0.000 0.428 189 E N 4.448 124.673 120.200 0.042 0.000 2.134 189 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 189 E C -1.250 175.375 176.600 0.042 0.000 0.959 189 E CA -0.428 55.993 56.400 0.034 0.000 0.783 189 E CB 1.173 30.887 29.700 0.023 0.000 1.095 189 E HN 0.473 nan 8.360 nan 0.000 0.399 190 I N 2.879 123.472 120.570 0.039 0.000 2.571 190 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 190 I C -0.817 175.315 176.117 0.026 0.000 1.115 190 I CA -0.634 60.689 61.300 0.039 0.000 1.045 190 I CB 2.361 40.395 38.000 0.057 0.000 1.238 190 I HN 0.363 nan 8.210 nan 0.000 0.424 191 S N 3.550 119.264 115.700 0.022 0.000 2.449 191 S HA 0.482 4.952 4.470 -0.000 0.000 0.310 191 S C -0.122 174.492 174.600 0.022 0.000 1.096 191 S CA -0.673 57.549 58.200 0.036 0.000 1.095 191 S CB 1.688 64.914 63.200 0.043 0.000 1.007 191 S HN 0.702 nan 8.310 nan 0.000 0.474 192 S N 2.539 118.245 115.700 0.010 0.000 2.646 192 S HA 0.831 5.301 4.470 -0.000 0.000 0.276 192 S C -0.469 174.090 174.600 -0.068 0.000 1.222 192 S CA -0.730 57.419 58.200 -0.085 0.000 1.014 192 S CB 0.384 63.510 63.200 -0.123 0.000 0.991 192 S HN 0.669 nan 8.310 nan 0.000 0.533 193 F N -1.665 118.056 119.950 -0.380 0.000 2.599 193 F HA 0.901 5.428 4.527 -0.000 0.000 0.311 193 F C -0.311 174.913 175.800 -0.960 0.000 1.076 193 F CA -0.927 56.647 58.000 -0.709 0.000 0.937 193 F CB 1.272 40.038 39.000 -0.390 0.000 1.282 193 F HN 0.853 nan 8.300 nan 0.000 0.460 194 G N 1.669 109.698 108.800 -1.286 0.000 2.666 194 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 194 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 194 G C -2.384 172.193 174.900 -0.538 0.000 1.412 194 G CA -0.728 43.476 45.100 -1.493 0.000 0.979 194 G HN 0.917 nan 8.290 nan 0.000 0.507 195 Q N 1.564 121.351 119.800 -0.021 0.000 2.375 195 Q HA 0.658 4.998 4.340 -0.000 0.000 0.271 195 Q C -1.319 174.982 176.000 0.502 0.000 1.074 195 Q CA -0.775 55.189 55.803 0.267 0.000 0.808 195 Q CB 2.176 31.098 28.738 0.307 0.000 1.327 195 Q HN 0.496 nan 8.270 nan 0.000 0.441 196 L N 3.916 125.371 121.223 0.387 0.000 2.325 196 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 196 L C -0.822 176.173 176.870 0.209 0.000 1.004 196 L CA -0.691 54.362 54.840 0.354 0.000 0.823 196 L CB 1.483 43.757 42.059 0.357 0.000 1.236 196 L HN 0.560 nan 8.230 nan 0.000 0.415 197 K N 3.075 123.586 120.400 0.185 0.000 2.318 197 K HA 0.752 5.072 4.320 -0.000 0.000 0.249 197 K C -1.238 175.338 176.600 -0.039 0.000 0.942 197 K CA -0.880 55.429 56.287 0.036 0.000 0.808 197 K CB 2.827 35.342 32.500 0.026 0.000 1.189 197 K HN 0.509 nan 8.250 nan 0.000 0.428 198 Q N 1.622 121.266 119.800 -0.260 0.000 2.320 198 Q HA 0.227 4.567 4.340 -0.000 0.000 0.272 198 Q C -1.332 174.394 176.000 -0.457 0.000 1.023 198 Q CA -0.615 54.916 55.803 -0.454 0.000 0.855 198 Q CB 2.372 30.706 28.738 -0.673 0.000 1.367 198 Q HN 0.832 nan 8.270 nan 0.000 0.406 199 S N 4.122 119.522 115.700 -0.500 0.000 2.575 199 S HA 0.028 4.498 4.470 -0.000 0.000 0.295 199 S C 1.494 176.022 174.600 -0.120 0.000 1.267 199 S CA 0.066 58.095 58.200 -0.285 0.000 1.074 199 S CB 0.134 63.190 63.200 -0.239 0.000 0.829 199 S HN 0.576 nan 8.310 nan 0.000 0.497 200 I N 2.069 122.594 120.570 -0.076 0.000 2.113 200 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 200 I C 1.742 177.967 176.117 0.180 0.000 1.070 200 I CA 0.891 62.235 61.300 0.074 0.000 1.332 200 I CB -0.913 37.131 38.000 0.073 0.000 1.044 200 I HN 0.621 nan 8.210 nan 0.000 0.402 201 T N 1.886 116.526 114.554 0.143 0.000 2.799 201 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 201 T C -0.034 174.813 174.700 0.244 0.000 0.947 201 T CA -0.529 61.665 62.100 0.157 0.000 1.141 201 T CB 0.346 69.277 68.868 0.105 0.000 0.891 201 T HN 0.041 nan 8.240 nan 0.000 0.533 202 L N 4.182 125.514 121.223 0.182 0.000 2.473 202 L HA 0.305 4.645 4.340 -0.000 0.000 0.265 202 L C -1.583 175.319 176.870 0.053 0.000 1.243 202 L CA -2.088 52.783 54.840 0.052 0.000 0.822 202 L CB -0.284 41.733 42.059 -0.070 0.000 1.101 202 L HN 0.499 nan 8.230 nan 0.000 0.507 203 P HA 0.102 nan 4.420 nan 0.000 0.267 203 P C -2.186 175.121 177.300 0.012 0.000 1.205 203 P CA -1.232 61.859 63.100 -0.015 0.000 0.765 203 P CB 0.116 31.751 31.700 -0.109 0.000 0.828 204 P HA -0.171 nan 4.420 nan 0.000 0.218 204 P C -0.175 177.192 177.300 0.113 0.000 1.146 204 P CA 1.079 64.214 63.100 0.057 0.000 0.813 204 P CB -0.489 31.235 31.700 0.040 0.000 0.778 205 H N -1.991 117.067 119.070 -0.019 0.000 2.861 205 H HA -0.138 4.418 4.556 -0.000 0.000 0.319 205 H C -0.621 174.698 175.328 -0.015 0.000 0.994 205 H CA -0.590 55.444 56.048 -0.024 0.000 1.032 205 H CB -1.401 28.338 29.762 -0.039 0.000 1.615 205 H HN 0.032 nan 8.280 nan 0.000 0.357 218 F N 1.784 121.741 119.950 0.012 0.000 2.557 218 F HA 0.969 5.496 4.527 -0.000 0.000 0.336 218 F C -0.198 175.597 175.800 -0.009 0.000 1.058 218 F CA -1.317 56.668 58.000 -0.025 0.000 0.988 218 F CB 1.258 40.236 39.000 -0.038 0.000 1.275 218 F HN 0.474 nan 8.300 nan 0.000 0.488 219 R N 0.122 120.696 120.500 0.123 0.000 2.707 219 R HA 0.770 5.110 4.340 -0.000 0.000 0.272 219 R C -0.906 175.161 176.300 -0.389 0.000 1.011 219 R CA -1.060 54.996 56.100 -0.074 0.000 0.893 219 R CB 2.309 32.569 30.300 -0.066 0.000 1.233 219 R HN 1.218 nan 8.270 nan 0.000 0.464 220 G N 0.024 108.532 108.800 -0.486 0.000 2.441 220 G HA2 0.559 4.519 3.960 -0.000 0.000 0.294 220 G HA3 0.559 4.519 3.960 -0.000 0.000 0.294 220 G C -1.950 172.882 174.900 -0.114 0.000 1.393 220 G CA -0.388 44.324 45.100 -0.646 0.000 0.796 220 G HN 0.620 nan 8.290 nan 0.000 0.494 221 A N -1.016 121.906 122.820 0.171 0.000 2.312 221 A HA 1.030 5.350 4.320 -0.000 0.000 0.328 221 A C 0.292 178.060 177.584 0.307 0.000 1.158 221 A CA 0.352 52.595 52.037 0.343 0.000 0.821 221 A CB 1.270 20.522 19.000 0.421 0.000 1.170 221 A HN 2.366 nan 8.150 nan 0.000 0.490 222 A N 0.450 123.463 122.820 0.323 0.000 2.527 222 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 222 A C -1.014 176.780 177.584 0.350 0.000 1.117 222 A CA -0.375 51.849 52.037 0.311 0.000 0.723 222 A CB 1.128 20.317 19.000 0.315 0.000 1.313 222 A HN 2.087 nan 8.150 nan 0.000 0.411 223 Y N -1.928 118.324 120.300 -0.080 0.000 2.713 223 Y HA 0.827 5.377 4.550 -0.000 0.000 0.335 223 Y C -0.679 174.687 175.900 -0.890 0.000 1.222 223 Y CA -0.506 57.259 58.100 -0.559 0.000 1.061 223 Y CB 0.793 39.099 38.460 -0.256 0.000 1.314 223 Y HN 1.100 nan 8.280 nan 0.000 0.453 224 S N 0.502 115.555 115.700 -1.078 0.000 2.541 224 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 224 S C -1.124 173.358 174.600 -0.197 0.000 1.133 224 S CA 0.150 57.927 58.200 -0.705 0.000 0.876 224 S CB 1.617 64.286 63.200 -0.884 0.000 1.105 224 S HN 1.452 nan 8.310 nan 0.000 0.470 225 T N 0.793 115.327 114.554 -0.033 0.000 2.838 225 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 225 T C -2.426 172.261 174.700 -0.022 0.000 1.113 225 T CA -1.544 60.554 62.100 -0.005 0.000 1.008 225 T CB 0.984 69.851 68.868 -0.002 0.000 1.259 225 T HN 0.306 nan 8.240 nan 0.000 0.520 226 P HA -0.001 nan 4.420 nan 0.000 0.218 226 P C 0.720 177.985 177.300 -0.057 0.000 1.148 226 P CA 1.099 64.174 63.100 -0.041 0.000 0.822 226 P CB 0.002 31.678 31.700 -0.040 0.000 0.784 227 D N -1.057 119.317 120.400 -0.044 0.000 2.305 227 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 227 D C 0.783 177.062 176.300 -0.034 0.000 0.974 227 D CA 0.496 54.474 54.000 -0.036 0.000 0.871 227 D CB -0.006 40.782 40.800 -0.019 0.000 0.947 227 D HN 0.085 nan 8.370 nan 0.000 0.516 228 A N 0.410 123.214 122.820 -0.027 0.000 2.316 228 A HA 0.622 4.941 4.320 -0.000 0.000 0.324 228 A C 1.091 178.605 177.584 -0.117 0.000 1.375 228 A CA -0.248 51.760 52.037 -0.048 0.000 0.882 228 A CB 1.082 20.091 19.000 0.017 0.000 1.152 228 A HN 0.039 nan 8.150 nan 0.000 0.512 229 A N 2.442 125.171 122.820 -0.151 0.000 1.873 229 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 229 A C 0.410 177.733 177.584 -0.434 0.000 1.186 229 A CA 1.282 53.161 52.037 -0.264 0.000 0.616 229 A CB -0.236 18.545 19.000 -0.366 0.000 0.823 229 A HN 0.778 nan 8.150 nan 0.000 0.442 230 Y N -2.534 117.761 120.300 -0.009 0.000 2.512 230 Y HA 0.659 5.209 4.550 -0.000 0.000 0.348 230 Y C 0.007 175.755 175.900 -0.253 0.000 0.990 230 Y CA -0.455 57.593 58.100 -0.087 0.000 1.033 230 Y CB 1.952 40.391 38.460 -0.034 0.000 1.259 230 Y HN 0.331 nan 8.280 nan 0.000 0.461 231 A N 1.261 123.944 122.820 -0.228 0.000 2.604 231 A HA 0.955 5.274 4.320 -0.000 0.000 0.295 231 A C -1.811 175.653 177.584 -0.199 0.000 1.067 231 A CA -0.302 51.506 52.037 -0.382 0.000 0.683 231 A CB 1.312 19.693 19.000 -1.031 0.000 1.281 231 A HN 1.282 nan 8.150 nan 0.000 0.407 232 A N 0.491 123.303 122.820 -0.014 0.000 2.517 232 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 232 A C -1.881 175.867 177.584 0.273 0.000 1.050 232 A CA -0.307 51.840 52.037 0.182 0.000 0.694 232 A CB 0.868 19.982 19.000 0.190 0.000 1.277 232 A HN 1.008 nan 8.150 nan 0.000 0.400 233 Y N 1.413 121.842 120.300 0.215 0.000 2.328 233 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 233 Y C 0.878 176.889 175.900 0.185 0.000 0.960 233 Y CA -0.216 58.020 58.100 0.227 0.000 1.134 233 Y CB 2.026 40.632 38.460 0.245 0.000 1.166 233 Y HN 0.983 nan 8.280 nan 0.000 0.464 234 A N 3.040 126.003 122.820 0.238 0.000 2.483 234 A HA 0.101 4.421 4.320 -0.000 0.000 0.238 234 A C 0.535 178.299 177.584 0.301 0.000 1.070 234 A CA -0.098 52.013 52.037 0.123 0.000 0.770 234 A CB 0.131 19.169 19.000 0.063 0.000 1.008 234 A HN 0.811 nan 8.150 nan 0.000 0.497 235 F N 0.468 120.496 119.950 0.129 0.000 2.171 235 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 235 F C 1.969 177.826 175.800 0.094 0.000 1.090 235 F CA 1.380 59.444 58.000 0.107 0.000 1.293 235 F CB -0.835 38.208 39.000 0.072 0.000 1.013 235 F HN 0.626 nan 8.300 nan 0.000 0.486 236 D N -0.171 120.383 120.400 0.256 0.000 2.116 236 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 236 D C 2.219 178.611 176.300 0.152 0.000 0.998 236 D CA 2.055 56.148 54.000 0.155 0.000 0.836 236 D CB -0.500 40.353 40.800 0.088 0.000 0.951 236 D HN 0.212 nan 8.370 nan 0.000 0.449 237 T N 1.077 115.741 114.554 0.183 0.000 2.701 237 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 237 T C 2.274 177.116 174.700 0.238 0.000 1.040 237 T CA 0.566 62.781 62.100 0.191 0.000 1.147 237 T CB -0.216 68.764 68.868 0.186 0.000 0.865 237 T HN 0.159 nan 8.240 nan 0.000 0.426 238 I N 1.523 122.275 120.570 0.303 0.000 2.163 238 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 238 I C 2.881 179.084 176.117 0.142 0.000 1.085 238 I CA 1.302 62.740 61.300 0.230 0.000 1.347 238 I CB -0.485 37.642 38.000 0.211 0.000 1.044 238 I HN 0.199 nan 8.210 nan 0.000 0.408 239 A N -0.113 122.786 122.820 0.132 0.000 2.067 239 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 239 A C 1.666 179.294 177.584 0.074 0.000 1.158 239 A CA 1.504 53.591 52.037 0.083 0.000 0.661 239 A CB -0.416 18.633 19.000 0.081 0.000 0.801 239 A HN 0.350 nan 8.150 nan 0.000 0.452 240 D N 0.240 120.694 120.400 0.090 0.000 2.349 240 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 240 D C -0.129 176.215 176.300 0.073 0.000 1.029 240 D CA 0.247 54.292 54.000 0.074 0.000 0.879 240 D CB -0.180 40.668 40.800 0.079 0.000 0.906 240 D HN 0.344 nan 8.370 nan 0.000 0.528 241 N N 1.137 119.884 118.700 0.079 0.000 2.747 241 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 241 N C -0.222 175.344 175.510 0.093 0.000 1.107 241 N CA 0.600 53.694 53.050 0.072 0.000 0.707 241 N CB -1.592 36.923 38.487 0.046 0.000 1.054 241 N HN 0.500 nan 8.380 nan 0.000 0.555 242 E N 0.688 120.969 120.200 0.136 0.000 2.103 242 E HA 0.332 4.682 4.350 -0.000 0.000 0.254 242 E C -0.966 175.800 176.600 0.276 0.000 0.940 242 E CA -0.438 56.066 56.400 0.174 0.000 0.771 242 E CB 0.213 30.009 29.700 0.161 0.000 1.153 242 E HN 0.235 nan 8.360 nan 0.000 0.428 243 N N 2.989 121.806 118.700 0.195 0.000 2.361 243 N HA 0.283 5.023 4.740 -0.000 0.000 0.302 243 N C -1.084 174.466 175.510 0.067 0.000 1.074 243 N CA -0.798 52.324 53.050 0.119 0.000 0.850 243 N CB 1.472 39.994 38.487 0.057 0.000 1.228 243 N HN 0.377 nan 8.380 nan 0.000 0.491 244 L N 2.206 123.306 121.223 -0.204 0.000 2.525 244 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 244 L C -0.434 176.413 176.870 -0.040 0.000 1.218 244 L CA 0.648 55.390 54.840 -0.164 0.000 0.878 244 L CB 0.009 41.769 42.059 -0.499 0.000 1.127 244 L HN 0.623 nan 8.230 nan 0.000 0.492 245 N N 5.541 124.246 118.700 0.009 0.000 2.701 245 N HA 0.364 5.104 4.740 -0.000 0.000 0.258 245 N C -1.288 174.232 175.510 0.016 0.000 1.262 245 N CA -0.388 52.682 53.050 0.034 0.000 0.780 245 N CB 0.397 38.903 38.487 0.032 0.000 1.380 245 N HN 0.630 nan 8.380 nan 0.000 0.548 246 I N -1.866 118.703 120.570 -0.001 0.000 3.343 246 I HA 0.713 4.883 4.170 -0.000 0.000 0.315 246 I C -0.552 175.519 176.117 -0.078 0.000 1.153 246 I CA -0.844 60.434 61.300 -0.036 0.000 0.952 246 I CB 2.027 39.993 38.000 -0.056 0.000 1.287 246 I HN -0.007 nan 8.210 nan 0.000 0.472 247 S N 1.051 116.680 115.700 -0.120 0.000 2.509 247 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 247 S C -0.625 173.794 174.600 -0.303 0.000 1.118 247 S CA -0.549 57.547 58.200 -0.174 0.000 1.074 247 S CB 1.421 64.559 63.200 -0.104 0.000 1.038 247 S HN 0.677 nan 8.310 nan 0.000 0.498 248 S N 2.156 117.589 115.700 -0.445 0.000 2.649 248 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 248 S C -1.568 172.804 174.600 -0.379 0.000 1.176 248 S CA -0.841 57.037 58.200 -0.537 0.000 0.988 248 S CB 0.447 62.922 63.200 -1.208 0.000 1.071 248 S HN 0.581 nan 8.310 nan 0.000 0.478 249 K N 3.034 123.310 120.400 -0.206 0.000 2.258 249 K HA 0.558 4.878 4.320 -0.000 0.000 0.284 249 K C 1.118 177.668 176.600 -0.083 0.000 1.051 249 K CA 0.355 56.575 56.287 -0.113 0.000 0.923 249 K CB 0.949 33.412 32.500 -0.062 0.000 1.046 249 K HN 1.016 nan 8.250 nan 0.000 0.474 250 G N 2.562 111.341 108.800 -0.035 0.000 2.582 250 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.288 250 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.288 250 G C 0.420 175.369 174.900 0.082 0.000 1.247 250 G CA -0.191 44.932 45.100 0.038 0.000 0.972 250 G HN 1.221 nan 8.290 nan 0.000 0.557 251 G N -2.105 106.793 108.800 0.164 0.000 2.725 251 G HA2 0.357 4.317 3.960 -0.000 0.000 0.220 251 G HA3 0.357 4.317 3.960 -0.000 0.000 0.220 251 G C 0.102 175.256 174.900 0.424 0.000 1.357 251 G CA 0.830 46.068 45.100 0.231 0.000 0.866 251 G HN 2.683 nan 8.290 nan 0.000 0.548 252 W N -2.129 119.393 121.300 0.370 0.000 3.059 252 W HA 0.654 5.314 4.660 -0.000 0.000 0.329 252 W C -0.500 175.913 176.519 -0.177 0.000 1.246 252 W CA -0.607 56.767 57.345 0.049 0.000 1.190 252 W CB 0.832 30.323 29.460 0.052 0.000 1.423 252 W HN 1.488 nan 8.180 nan 0.000 0.571 253 V N -1.111 118.925 119.914 0.204 0.000 2.876 253 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 253 V C -0.544 175.810 176.094 0.433 0.000 1.085 253 V CA -0.428 61.968 62.300 0.161 0.000 0.945 253 V CB 0.728 32.419 31.823 -0.219 0.000 1.017 253 V HN 1.389 nan 8.190 nan 0.000 0.428 257 Q N 0.242 120.158 119.800 0.192 0.000 2.882 257 Q HA 0.529 4.869 4.340 -0.000 0.000 0.315 257 Q C -1.246 174.749 176.000 -0.008 0.000 1.004 257 Q CA -1.081 54.756 55.803 0.057 0.000 0.777 257 Q CB 2.187 31.026 28.738 0.169 0.000 1.506 257 Q HN 0.559 nan 8.270 nan 0.000 0.489 258 Q N -0.065 119.534 119.800 -0.336 0.000 2.313 258 Q HA 0.100 4.440 4.340 -0.000 0.000 0.266 258 Q C -1.023 174.762 176.000 -0.358 0.000 0.989 258 Q CA 0.528 56.003 55.803 -0.547 0.000 0.890 258 Q CB 0.093 28.340 28.738 -0.818 0.000 1.200 258 Q HN 0.686 nan 8.270 nan 0.000 0.396 259 Y N -0.629 119.505 120.300 -0.277 0.000 4.155 259 Y HA -0.342 4.208 4.550 -0.000 0.000 0.345 259 Y C -0.585 174.798 175.900 -0.862 0.000 1.140 259 Y CA 0.979 58.715 58.100 -0.608 0.000 2.047 259 Y CB -1.686 36.310 38.460 -0.774 0.000 0.946 259 Y HN 0.500 nan 8.280 nan 0.000 0.456 260 F N -0.576 119.382 119.950 0.014 0.000 2.565 260 F HA 0.817 5.344 4.527 -0.000 0.000 0.313 260 F C 0.151 176.056 175.800 0.174 0.000 1.091 260 F CA -0.839 57.186 58.000 0.041 0.000 0.915 260 F CB 2.221 41.228 39.000 0.012 0.000 1.208 260 F HN -0.005 nan 8.300 nan 0.000 0.453 261 A N 0.962 124.024 122.820 0.402 0.000 2.539 261 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 261 A C -1.199 176.621 177.584 0.393 0.000 1.073 261 A CA -0.701 51.552 52.037 0.359 0.000 0.700 261 A CB 1.887 21.018 19.000 0.218 0.000 1.296 261 A HN 0.601 nan 8.150 nan 0.000 0.405 262 T N 0.366 115.119 114.554 0.332 0.000 2.841 262 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 262 T C -0.594 174.216 174.700 0.183 0.000 1.000 262 T CA 0.370 62.606 62.100 0.228 0.000 0.977 262 T CB 1.298 70.300 68.868 0.223 0.000 0.979 262 T HN 1.834 nan 8.240 nan 0.000 0.446 263 A N 2.984 125.861 122.820 0.094 0.000 2.547 263 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 263 A C -2.057 175.533 177.584 0.010 0.000 1.056 263 A CA -0.812 51.281 52.037 0.093 0.000 0.688 263 A CB 1.159 20.169 19.000 0.017 0.000 1.282 263 A HN 0.864 nan 8.150 nan 0.000 0.400 264 W N 1.308 122.735 121.300 0.211 0.000 2.478 264 W HA 0.671 5.331 4.660 -0.000 0.000 0.318 264 W C -0.587 176.004 176.519 0.120 0.000 1.062 264 W CA -0.289 57.182 57.345 0.210 0.000 1.210 264 W CB 1.840 31.502 29.460 0.337 0.000 1.325 264 W HN 0.433 nan 8.180 nan 0.000 0.496 265 I N 6.520 127.283 120.570 0.323 0.000 2.466 265 I HA 0.227 4.397 4.170 -0.000 0.000 0.279 265 I C -2.067 173.898 176.117 -0.253 0.000 1.033 265 I CA -2.253 59.084 61.300 0.062 0.000 1.123 265 I CB 1.100 39.139 38.000 0.065 0.000 1.237 265 I HN -0.023 nan 8.210 nan 0.000 0.460 266 P HA 0.101 nan 4.420 nan 0.000 0.271 266 P C -0.996 176.061 177.300 -0.406 0.000 1.218 266 P CA 0.038 62.859 63.100 -0.464 0.000 0.780 266 P CB 0.615 31.883 31.700 -0.721 0.000 0.901 267 H N 2.462 121.562 119.070 0.050 0.000 2.786 267 H HA 0.358 4.914 4.556 -0.000 0.000 0.284 267 H C 0.257 175.621 175.328 0.060 0.000 1.104 267 H CA -0.332 55.754 56.048 0.064 0.000 1.339 267 H CB 0.533 30.342 29.762 0.079 0.000 1.427 267 H HN 0.582 nan 8.280 nan 0.000 0.497 268 N N 0.224 119.004 118.700 0.135 0.000 3.106 268 N HA 0.086 4.826 4.740 -0.000 0.000 0.253 268 N C -0.584 174.969 175.510 0.071 0.000 1.506 268 N CA -0.647 52.462 53.050 0.098 0.000 0.876 268 N CB 0.891 39.429 38.487 0.085 0.000 1.452 268 N HN -0.075 nan 8.380 nan 0.000 0.542 269 D N -1.399 119.035 120.400 0.056 0.000 2.369 269 D HA 0.265 4.905 4.640 -0.000 0.000 0.211 269 D C 0.626 176.942 176.300 0.026 0.000 1.077 269 D CA 0.252 54.276 54.000 0.039 0.000 0.842 269 D CB 0.217 41.038 40.800 0.036 0.000 0.947 269 D HN 0.581 nan 8.370 nan 0.000 0.509 270 G N -0.477 108.339 108.800 0.027 0.000 2.606 270 G HA2 0.404 4.364 3.960 -0.000 0.000 0.262 270 G HA3 0.404 4.364 3.960 -0.000 0.000 0.262 270 G C -0.401 174.496 174.900 -0.005 0.000 1.394 270 G CA -0.221 44.889 45.100 0.016 0.000 1.044 270 G HN -0.049 nan 8.290 nan 0.000 0.553 271 T N 1.870 116.416 114.554 -0.012 0.000 2.821 271 T HA 0.317 4.667 4.350 -0.000 0.000 0.307 271 T C -0.090 174.591 174.700 -0.033 0.000 1.034 271 T CA -0.519 61.552 62.100 -0.048 0.000 0.953 271 T CB 0.361 69.201 68.868 -0.047 0.000 0.968 271 T HN 0.382 nan 8.240 nan 0.000 0.462 272 N N 3.036 121.697 118.700 -0.065 0.000 2.482 272 N HA 0.105 4.845 4.740 -0.000 0.000 0.260 272 N C -0.023 175.475 175.510 -0.021 0.000 1.236 272 N CA -0.306 52.758 53.050 0.023 0.000 0.938 272 N CB 0.530 39.060 38.487 0.070 0.000 1.128 272 N HN 0.454 nan 8.380 nan 0.000 0.448 273 N N 0.967 119.756 118.700 0.148 0.000 2.426 273 N HA 0.215 4.955 4.740 -0.000 0.000 0.257 273 N C -1.563 174.208 175.510 0.434 0.000 1.002 273 N CA -0.223 52.929 53.050 0.170 0.000 0.942 273 N CB 0.114 38.685 38.487 0.139 0.000 1.112 273 N HN 0.206 nan 8.380 nan 0.000 0.499 274 F N 4.143 124.129 119.950 0.059 0.000 2.415 274 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 274 F C -0.142 175.615 175.800 -0.071 0.000 1.119 274 F CA -0.925 57.044 58.000 -0.050 0.000 1.069 274 F CB 0.213 39.072 39.000 -0.234 0.000 1.124 274 F HN 0.391 nan 8.300 nan 0.000 0.472 275 Y N -0.507 119.797 120.300 0.006 0.000 2.588 275 Y HA 0.749 5.299 4.550 -0.000 0.000 0.343 275 Y C -0.697 175.113 175.900 -0.151 0.000 1.065 275 Y CA -1.487 56.556 58.100 -0.095 0.000 1.038 275 Y CB 1.231 39.656 38.460 -0.060 0.000 1.297 275 Y HN 0.519 nan 8.280 nan 0.000 0.467 276 T N -0.202 114.284 114.554 -0.113 0.000 2.950 276 T HA 0.963 5.313 4.350 -0.000 0.000 0.288 276 T C -0.651 174.127 174.700 0.130 0.000 1.035 276 T CA -0.398 61.628 62.100 -0.123 0.000 1.028 276 T CB 1.640 70.335 68.868 -0.289 0.000 1.109 276 T HN 1.605 nan 8.240 nan 0.000 0.514 277 A N 1.476 124.359 122.820 0.105 0.000 2.517 277 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 277 A C -0.923 176.683 177.584 0.037 0.000 1.050 277 A CA -0.942 51.156 52.037 0.100 0.000 0.694 277 A CB 1.474 20.564 19.000 0.150 0.000 1.277 277 A HN 0.831 nan 8.150 nan 0.000 0.400 278 N N 2.351 121.066 118.700 0.024 0.000 2.415 278 N HA 0.288 5.028 4.740 -0.000 0.000 0.246 278 N C 0.253 175.757 175.510 -0.010 0.000 1.078 278 N CA -0.394 52.660 53.050 0.006 0.000 0.942 278 N CB 0.188 38.686 38.487 0.018 0.000 1.140 278 N HN 0.573 nan 8.380 nan 0.000 0.501 279 L N 2.349 123.557 121.223 -0.024 0.000 2.591 279 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 279 L C 1.233 178.085 176.870 -0.030 0.000 1.133 279 L CA 0.123 54.945 54.840 -0.030 0.000 0.880 279 L CB -1.051 40.988 42.059 -0.033 0.000 1.033 279 L HN 0.772 nan 8.230 nan 0.000 0.450 280 G N 0.337 109.121 108.800 -0.026 0.000 2.781 280 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.683 280 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.683 280 G C 0.219 175.104 174.900 -0.025 0.000 1.390 280 G CA -0.155 44.932 45.100 -0.021 0.000 0.850 280 G HN 0.417 nan 8.290 nan 0.000 0.557 281 N N -0.223 118.467 118.700 -0.018 0.000 2.707 281 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 281 N C 1.543 177.039 175.510 -0.023 0.000 0.998 281 N CA 2.575 55.615 53.050 -0.016 0.000 0.751 281 N CB -1.011 37.465 38.487 -0.017 0.000 0.920 281 N HN 2.671 nan 8.380 nan 0.000 0.539 282 G N -0.820 107.966 108.800 -0.023 0.000 2.159 282 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 282 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 282 G C 0.020 174.876 174.900 -0.073 0.000 0.977 282 G CA 0.421 45.503 45.100 -0.030 0.000 0.652 282 G HN 0.443 nan 8.290 nan 0.000 0.531 283 I N 1.005 121.524 120.570 -0.085 0.000 2.354 283 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 283 I C 0.637 176.665 176.117 -0.149 0.000 0.989 283 I CA -0.879 60.341 61.300 -0.133 0.000 1.188 283 I CB 0.984 38.922 38.000 -0.104 0.000 1.342 283 I HN 0.298 nan 8.210 nan 0.000 0.457 284 A N 5.078 127.741 122.820 -0.261 0.000 2.294 284 A HA 0.971 5.291 4.320 -0.000 0.000 0.330 284 A C -0.340 177.109 177.584 -0.224 0.000 1.133 284 A CA -0.441 51.433 52.037 -0.271 0.000 0.836 284 A CB 1.536 20.225 19.000 -0.518 0.000 1.190 284 A HN 0.931 nan 8.150 nan 0.000 0.492 285 A N 0.524 123.277 122.820 -0.112 0.000 2.549 285 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 285 A C -1.116 176.439 177.584 -0.048 0.000 1.061 285 A CA -0.298 51.713 52.037 -0.044 0.000 0.690 285 A CB 1.010 20.029 19.000 0.032 0.000 1.287 285 A HN 1.382 nan 8.150 nan 0.000 0.402 286 I N 0.571 121.103 120.570 -0.064 0.000 2.730 286 I HA 0.825 4.995 4.170 -0.000 0.000 0.298 286 I C 0.066 175.996 176.117 -0.312 0.000 1.089 286 I CA -0.122 61.049 61.300 -0.216 0.000 1.041 286 I CB 2.359 40.318 38.000 -0.068 0.000 1.235 286 I HN 1.129 nan 8.210 nan 0.000 0.423 287 G N 4.263 112.598 108.800 -0.774 0.000 2.495 287 G HA2 0.441 4.401 3.960 -0.000 0.000 0.294 287 G HA3 0.441 4.401 3.960 -0.000 0.000 0.294 287 G C -2.288 172.306 174.900 -0.509 0.000 1.397 287 G CA -0.546 44.190 45.100 -0.607 0.000 0.790 287 G HN 0.747 nan 8.290 nan 0.000 0.486 288 Y N -0.751 119.489 120.300 -0.101 0.000 2.512 288 Y HA 0.860 5.409 4.550 -0.000 0.000 0.348 288 Y C -0.586 175.506 175.900 0.321 0.000 0.990 288 Y CA -1.495 56.729 58.100 0.207 0.000 1.033 288 Y CB 2.393 41.007 38.460 0.258 0.000 1.259 288 Y HN 0.566 nan 8.280 nan 0.000 0.461 289 K N 3.377 124.002 120.400 0.375 0.000 2.535 289 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 289 K C -0.822 175.962 176.600 0.307 0.000 0.953 289 K CA -0.606 55.802 56.287 0.200 0.000 0.863 289 K CB 1.236 33.797 32.500 0.102 0.000 1.111 289 K HN 0.963 nan 8.250 nan 0.000 0.431 290 S N 2.997 118.905 115.700 0.347 0.000 2.585 290 S HA 0.040 4.510 4.470 -0.000 0.000 0.273 290 S C 0.072 174.761 174.600 0.148 0.000 1.339 290 S CA -0.650 57.725 58.200 0.292 0.000 1.028 290 S CB 0.796 64.177 63.200 0.301 0.000 0.906 290 S HN 0.721 nan 8.310 nan 0.000 0.528 291 Q N 1.388 121.248 119.800 0.100 0.000 2.361 291 Q HA 0.273 4.613 4.340 -0.000 0.000 0.276 291 Q C -2.416 173.616 176.000 0.052 0.000 1.022 291 Q CA -1.388 54.450 55.803 0.058 0.000 0.898 291 Q CB -0.701 28.059 28.738 0.036 0.000 1.246 291 Q HN 0.398 nan 8.270 nan 0.000 0.410 292 P HA -0.037 nan 4.420 nan 0.000 0.264 292 P C -0.969 176.349 177.300 0.029 0.000 1.183 292 P CA -0.013 63.105 63.100 0.029 0.000 0.763 292 P CB 0.695 32.406 31.700 0.018 0.000 0.807 293 V N 4.413 124.345 119.914 0.030 0.000 2.823 293 V HA 0.375 4.495 4.120 -0.000 0.000 0.312 293 V C -0.065 176.044 176.094 0.024 0.000 1.072 293 V CA -0.954 61.363 62.300 0.028 0.000 0.937 293 V CB 2.163 34.007 31.823 0.035 0.000 1.013 293 V HN 0.328 nan 8.190 nan 0.000 0.430 294 L N 4.275 125.510 121.223 0.020 0.000 2.295 294 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 294 L C -0.723 176.155 176.870 0.012 0.000 1.035 294 L CA -0.744 54.105 54.840 0.016 0.000 0.806 294 L CB 1.863 43.929 42.059 0.012 0.000 1.214 294 L HN 0.332 nan 8.230 nan 0.000 0.426 295 V N 3.820 123.739 119.914 0.009 0.000 2.294 295 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 295 V C 0.206 176.296 176.094 -0.007 0.000 1.027 295 V CA -0.877 61.422 62.300 -0.003 0.000 0.823 295 V CB 0.970 32.782 31.823 -0.018 0.000 1.030 295 V HN 0.677 nan 8.190 nan 0.000 0.457 296 Q N 5.691 125.487 119.800 -0.005 0.000 2.432 296 Q HA 0.111 4.451 4.340 -0.000 0.000 0.264 296 Q C -1.478 174.515 176.000 -0.012 0.000 1.035 296 Q CA -1.609 54.191 55.803 -0.005 0.000 0.908 296 Q CB 0.489 29.225 28.738 -0.003 0.000 1.280 296 Q HN 0.332 nan 8.270 nan 0.000 0.455 297 P HA -0.192 nan 4.420 nan 0.000 0.216 297 P C 1.202 178.493 177.300 -0.015 0.000 1.150 297 P CA 1.916 65.008 63.100 -0.012 0.000 0.843 297 P CB 0.059 31.755 31.700 -0.007 0.000 0.787 298 G N -0.193 108.600 108.800 -0.011 0.000 2.529 298 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 298 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 298 G C 0.805 175.695 174.900 -0.017 0.000 1.177 298 G CA 0.915 46.008 45.100 -0.011 0.000 0.773 298 G HN 0.452 nan 8.290 nan 0.000 0.573 299 Q N -0.788 119.001 119.800 -0.019 0.000 2.286 299 Q HA 0.581 4.921 4.340 -0.000 0.000 0.250 299 Q C -0.816 175.165 176.000 -0.032 0.000 1.021 299 Q CA -0.588 55.203 55.803 -0.019 0.000 0.930 299 Q CB 1.382 30.113 28.738 -0.011 0.000 1.266 299 Q HN 0.131 nan 8.270 nan 0.000 0.491 300 T N -1.803 112.736 114.554 -0.025 0.000 2.792 300 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 300 T C -0.002 174.690 174.700 -0.014 0.000 0.990 300 T CA -0.349 61.732 62.100 -0.032 0.000 0.960 300 T CB 1.050 69.903 68.868 -0.025 0.000 0.939 300 T HN 0.761 nan 8.240 nan 0.000 0.439 301 G N 1.471 110.261 108.800 -0.017 0.000 2.437 301 G HA2 0.752 4.712 3.960 -0.000 0.000 0.319 301 G HA3 0.752 4.712 3.960 -0.000 0.000 0.319 301 G C -0.502 174.420 174.900 0.036 0.000 1.158 301 G CA -0.581 44.524 45.100 0.009 0.000 0.899 301 G HN 1.189 nan 8.290 nan 0.000 0.502 305 S N -0.266 115.602 115.700 0.281 0.000 2.638 305 S HA 0.728 5.198 4.470 -0.000 0.000 0.274 305 S C -1.338 173.484 174.600 0.371 0.000 1.157 305 S CA -0.615 57.741 58.200 0.260 0.000 0.826 305 S CB 2.334 65.717 63.200 0.305 0.000 1.139 305 S HN 0.308 nan 8.310 nan 0.000 0.474 306 T N 1.655 116.410 114.554 0.336 0.000 2.861 306 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 306 T C -1.361 173.510 174.700 0.285 0.000 1.003 306 T CA -0.443 61.863 62.100 0.344 0.000 0.977 306 T CB 1.222 70.338 68.868 0.414 0.000 0.996 306 T HN 0.675 nan 8.240 nan 0.000 0.448 307 L N 3.841 125.119 121.223 0.091 0.000 2.280 307 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 307 L C -0.842 175.998 176.870 -0.051 0.000 1.023 307 L CA -0.615 54.067 54.840 -0.264 0.000 0.819 307 L CB 0.681 42.376 42.059 -0.607 0.000 1.212 307 L HN 0.715 nan 8.230 nan 0.000 0.420 308 W N 7.110 128.309 121.300 -0.168 0.000 2.322 308 W HA 0.537 5.197 4.660 -0.000 0.000 0.307 308 W C -1.359 175.099 176.519 -0.101 0.000 1.220 308 W CA -0.663 56.632 57.345 -0.083 0.000 1.210 308 W CB 1.717 31.127 29.460 -0.083 0.000 1.223 308 W HN 0.412 nan 8.180 nan 0.000 0.511 309 V N 7.884 127.497 119.914 -0.502 0.000 2.595 309 V HA 0.718 4.838 4.120 -0.000 0.000 0.269 309 V C -0.326 175.562 176.094 -0.343 0.000 0.982 309 V CA 0.413 62.540 62.300 -0.288 0.000 0.873 309 V CB 0.589 32.288 31.823 -0.207 0.000 1.051 309 V HN 0.834 nan 8.190 nan 0.000 0.466 310 G N 6.186 114.828 108.800 -0.263 0.000 2.321 310 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 310 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 310 G C -3.517 171.416 174.900 0.055 0.000 1.287 310 G CA -0.431 44.461 45.100 -0.347 0.000 0.846 310 G HN 0.487 nan 8.290 nan 0.000 0.508 311 P HA 0.106 nan 4.420 nan 0.000 0.268 311 P C -0.341 176.962 177.300 0.004 0.000 1.208 311 P CA 0.140 63.012 63.100 -0.379 0.000 0.777 311 P CB 0.854 32.297 31.700 -0.428 0.000 0.875 312 E N 2.811 122.922 120.200 -0.149 0.000 2.346 312 E HA 0.084 4.434 4.350 -0.000 0.000 0.317 312 E C -0.383 176.145 176.600 -0.120 0.000 1.404 312 E CA -0.316 56.038 56.400 -0.077 0.000 1.534 312 E CB -0.432 29.241 29.700 -0.044 0.000 1.309 312 E HN 0.229 nan 8.360 nan 0.000 0.499 313 I N 2.894 123.420 120.570 -0.074 0.000 2.301 313 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 313 I C 1.490 177.508 176.117 -0.166 0.000 1.046 313 I CA -0.039 61.219 61.300 -0.069 0.000 1.282 313 I CB 0.916 38.944 38.000 0.047 0.000 1.409 313 I HN 0.314 nan 8.210 nan 0.000 0.484 314 Q N 2.788 122.501 119.800 -0.146 0.000 2.050 314 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 314 Q C 1.046 176.950 176.000 -0.161 0.000 0.980 314 Q CA 1.779 57.478 55.803 -0.174 0.000 0.840 314 Q CB 0.240 28.918 28.738 -0.101 0.000 0.898 314 Q HN 0.612 nan 8.270 nan 0.000 0.424 315 D N 0.463 120.811 120.400 -0.088 0.000 2.126 315 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 315 D C 0.539 176.803 176.300 -0.059 0.000 1.001 315 D CA 1.219 55.188 54.000 -0.051 0.000 0.841 315 D CB 0.005 40.798 40.800 -0.012 0.000 0.949 315 D HN 0.028 nan 8.370 nan 0.000 0.446 319 A N -0.202 122.592 122.820 -0.043 0.000 2.014 319 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 319 A C 1.825 179.439 177.584 0.050 0.000 1.163 319 A CA 2.063 54.112 52.037 0.021 0.000 0.652 319 A CB -0.275 18.753 19.000 0.047 0.000 0.808 319 A HN 0.799 nan 8.150 nan 0.000 0.449 320 V N -1.592 118.345 119.914 0.039 0.000 3.263 320 V HA 0.360 4.480 4.120 -0.000 0.000 0.248 320 V C 1.011 177.167 176.094 0.103 0.000 1.145 320 V CA 1.148 63.513 62.300 0.108 0.000 1.107 320 V CB 0.391 32.324 31.823 0.184 0.000 0.797 320 V HN 0.527 nan 8.190 nan 0.000 0.467 321 A N 1.270 124.087 122.820 -0.006 0.000 2.483 321 A HA 0.721 5.041 4.320 -0.000 0.000 0.308 321 A C -2.860 174.757 177.584 0.054 0.000 1.291 321 A CA -1.425 50.633 52.037 0.035 0.000 0.774 321 A CB 0.644 19.568 19.000 -0.127 0.000 1.134 321 A HN 0.169 nan 8.150 nan 0.000 0.471 322 P HA 0.096 nan 4.420 nan 0.000 0.268 322 P C 0.348 177.778 177.300 0.215 0.000 1.208 322 P CA 1.054 64.233 63.100 0.131 0.000 0.777 322 P CB 0.176 31.953 31.700 0.129 0.000 0.875 323 H N 0.222 119.346 119.070 0.089 0.000 2.776 323 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 323 H C -0.724 174.708 175.328 0.173 0.000 1.161 323 H CA 0.010 56.115 56.048 0.095 0.000 1.147 323 H CB -1.431 28.368 29.762 0.061 0.000 1.366 323 H HN 0.190 nan 8.280 nan 0.000 0.397 324 L N 1.856 123.028 121.223 -0.085 0.000 2.407 324 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 324 L C -0.217 176.543 176.870 -0.184 0.000 1.110 324 L CA 0.718 55.433 54.840 -0.208 0.000 0.863 324 L CB 0.331 42.160 42.059 -0.383 0.000 1.207 324 L HN 0.562 nan 8.230 nan 0.000 0.454 325 D N 4.905 125.197 120.400 -0.179 0.000 2.686 325 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 325 D C 0.152 176.601 176.300 0.249 0.000 1.260 325 D CA -0.450 53.582 54.000 0.053 0.000 0.910 325 D CB 1.477 42.379 40.800 0.170 0.000 1.323 325 D HN 0.325 nan 8.370 nan 0.000 0.561 326 L N 2.844 124.199 121.223 0.222 0.000 2.590 326 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 326 L C 2.300 179.349 176.870 0.299 0.000 1.099 326 L CA 0.424 55.432 54.840 0.281 0.000 0.872 326 L CB -0.891 41.329 42.059 0.269 0.000 1.088 326 L HN 0.476 nan 8.230 nan 0.000 0.479 327 T N 0.154 114.843 114.554 0.224 0.000 2.572 327 T HA -0.279 4.071 4.350 -0.000 0.000 0.258 327 T C 1.907 176.603 174.700 -0.006 0.000 1.154 327 T CA 2.535 64.693 62.100 0.097 0.000 1.157 327 T CB -0.152 68.746 68.868 0.050 0.000 0.856 327 T HN 0.130 nan 8.240 nan 0.000 0.443 328 V N 1.327 121.097 119.914 -0.240 0.000 2.719 328 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 328 V C 2.202 178.249 176.094 -0.079 0.000 1.065 328 V CA 1.496 63.595 62.300 -0.335 0.000 1.086 328 V CB -0.477 30.819 31.823 -0.878 0.000 0.700 328 V HN 0.447 nan 8.190 nan 0.000 0.467 329 D N -0.311 120.102 120.400 0.022 0.000 2.097 329 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 329 D C 2.050 178.362 176.300 0.019 0.000 0.989 329 D CA 1.587 55.623 54.000 0.061 0.000 0.827 329 D CB -0.332 40.498 40.800 0.049 0.000 0.966 329 D HN 0.511 nan 8.370 nan 0.000 0.456 330 Y N 1.248 121.596 120.300 0.079 0.000 2.181 330 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 330 Y C 2.668 178.507 175.900 -0.101 0.000 1.146 330 Y CA 1.349 59.465 58.100 0.027 0.000 1.164 330 Y CB -0.474 38.044 38.460 0.097 0.000 0.982 330 Y HN 0.017 nan 8.280 nan 0.000 0.515 331 G N -0.574 108.284 108.800 0.096 0.000 2.422 331 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 331 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 331 G C 1.535 176.536 174.900 0.169 0.000 1.146 331 G CA 0.655 45.786 45.100 0.050 0.000 0.769 331 G HN 0.608 nan 8.290 nan 0.000 0.547 332 W N 0.760 122.043 121.300 -0.027 0.000 2.407 332 W HA 0.054 4.714 4.660 -0.000 0.000 0.305 332 W C 2.086 178.590 176.519 -0.025 0.000 1.196 332 W CA 0.535 57.896 57.345 0.028 0.000 1.311 332 W CB -0.136 29.314 29.460 -0.016 0.000 1.135 332 W HN 0.154 nan 8.180 nan 0.000 0.514 333 L N 0.040 121.147 121.223 -0.194 0.000 2.141 333 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 333 L C 2.529 178.983 176.870 -0.693 0.000 1.094 333 L CA 1.401 55.966 54.840 -0.458 0.000 0.763 333 L CB -1.204 40.661 42.059 -0.324 0.000 0.908 333 L HN 0.212 nan 8.230 nan 0.000 0.437 334 W N 0.861 121.583 121.300 -0.965 0.000 2.355 334 W HA -0.310 4.350 4.660 -0.000 0.000 0.309 334 W C 2.396 178.757 176.519 -0.265 0.000 1.206 334 W CA 1.504 58.441 57.345 -0.680 0.000 1.284 334 W CB -0.536 28.680 29.460 -0.406 0.000 1.145 334 W HN 0.170 nan 8.180 nan 0.000 0.502 335 F N 1.493 121.349 119.950 -0.157 0.000 2.113 335 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 335 F C 2.161 177.712 175.800 -0.416 0.000 1.103 335 F CA 1.656 59.527 58.000 -0.215 0.000 1.248 335 F CB -1.178 37.736 39.000 -0.142 0.000 0.999 335 F HN -0.244 nan 8.300 nan 0.000 0.475 336 I N 0.405 120.548 120.570 -0.713 0.000 2.493 336 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 336 I C 2.466 178.261 176.117 -0.536 0.000 1.160 336 I CA 1.597 62.382 61.300 -0.858 0.000 1.445 336 I CB -0.795 36.526 38.000 -1.132 0.000 1.086 336 I HN 0.307 nan 8.210 nan 0.000 0.433 337 S N -1.215 114.231 115.700 -0.423 0.000 2.575 337 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 337 S C 0.830 175.265 174.600 -0.274 0.000 0.966 337 S CA -0.355 57.676 58.200 -0.282 0.000 0.911 337 S CB -0.352 62.747 63.200 -0.168 0.000 0.780 337 S HN 0.406 nan 8.310 nan 0.000 0.514 338 Q N 2.812 122.406 119.800 -0.343 0.000 2.294 338 Q HA 0.404 4.744 4.340 -0.000 0.000 0.257 338 Q C -2.417 173.442 176.000 -0.235 0.000 0.955 338 Q CA -2.127 53.498 55.803 -0.296 0.000 0.936 338 Q CB 0.658 29.206 28.738 -0.316 0.000 1.188 338 Q HN 0.295 nan 8.270 nan 0.000 0.420 339 P HA -0.050 nan 4.420 nan 0.000 0.268 339 P C -0.861 176.363 177.300 -0.126 0.000 1.208 339 P CA -0.162 62.857 63.100 -0.136 0.000 0.777 339 P CB 0.588 32.229 31.700 -0.098 0.000 0.875 340 L N 3.456 124.611 121.223 -0.112 0.000 2.290 340 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 340 L C -0.656 176.181 176.870 -0.056 0.000 1.078 340 L CA -0.513 54.276 54.840 -0.086 0.000 0.815 340 L CB 0.232 42.238 42.059 -0.088 0.000 1.162 340 L HN 0.330 nan 8.230 nan 0.000 0.435 341 L N 6.123 127.322 121.223 -0.040 0.000 2.406 341 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 341 L C -1.253 175.608 176.870 -0.016 0.000 0.980 341 L CA -0.563 54.261 54.840 -0.026 0.000 0.831 341 L CB 2.150 44.195 42.059 -0.023 0.000 1.253 341 L HN 0.332 nan 8.230 nan 0.000 0.406 342 V N 5.348 125.255 119.914 -0.012 0.000 2.304 342 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 342 V C -1.893 174.199 176.094 -0.004 0.000 1.018 342 V CA -1.266 61.031 62.300 -0.005 0.000 0.814 342 V CB 1.018 32.839 31.823 -0.004 0.000 1.021 342 V HN 0.708 nan 8.190 nan 0.000 0.440 343 P HA 0.273 nan 4.420 nan 0.000 0.269 343 P C -0.013 177.287 177.300 -0.001 0.000 1.215 343 P CA -0.480 62.619 63.100 -0.002 0.000 0.780 343 P CB 0.662 32.362 31.700 -0.000 0.000 0.898 344 R N 0.727 121.227 120.500 -0.001 0.000 2.594 344 R HA 0.371 4.711 4.340 -0.000 0.000 0.272 344 R C 0.724 177.025 176.300 0.001 0.000 1.074 344 R CA -0.106 55.994 56.100 -0.000 0.000 1.105 344 R CB 0.113 30.413 30.300 -0.001 0.000 1.008 344 R HN 0.722 nan 8.270 nan 0.000 0.472 345 G N 1.169 109.970 108.800 0.002 0.000 2.562 345 G HA2 0.129 4.089 3.960 -0.000 0.000 0.233 345 G HA3 0.129 4.089 3.960 -0.000 0.000 0.233 345 G C -0.548 174.353 174.900 0.002 0.000 1.266 345 G CA -0.095 45.006 45.100 0.002 0.000 0.852 345 G HN 0.511 nan 8.290 nan 0.000 0.581 346 S N 0.000 115.701 115.700 0.002 0.000 2.498 346 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 346 S CA 0.000 58.201 58.200 0.002 0.000 1.107 346 S CB 0.000 63.201 63.200 0.002 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517