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 2z1p_1_A DATA FIRST_RESID 31 DATA SEQUENCE SELSKSSIVD KVELDHTTLY QGEMTSIKVS FSDKENQKXK PGDTITLTLP DATA SEQUENCE DALVGMTEND SSPRKINLNG LGEVFIYKDH VVATFNEKVE SXXNVNGHFS DATA SEQUENCE FGIKTLITNS SXPNVIETDF GTATATQRLT IEGVXXXXXX XXXRDYPFFY DATA SEQUENCE KVGDLAGESN QVRWFLNVNL NKSDVTEDIS IADRQGSGQQ LNKESFTFDI DATA SEQUENCE VNDKETKYIS LAEFEQQGYG KIDFVTDNDF NLRFYRDKAR FTSFIVRYTS DATA SEQUENCE TITEAGQHQA TFENSYDINY QLNNQDATNE KNTSQVKNVF VEGEA 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.590 174.600 -0.017 0.000 1.055 31 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 31 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 32 E N 1.339 121.533 120.200 -0.010 0.000 1.865 32 E HA 0.633 4.982 4.350 -0.000 0.000 0.269 32 E C 1.273 177.875 176.600 0.003 0.000 1.177 32 E CA -0.079 56.322 56.400 0.002 0.000 0.932 32 E CB -0.539 29.163 29.700 0.003 0.000 1.066 32 E HN 2.116 nan 8.360 nan 0.000 0.405 33 L N 1.433 122.654 121.223 -0.003 0.000 2.549 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.230 33 L C 2.691 179.582 176.870 0.035 0.000 1.162 33 L CA 2.282 57.116 54.840 -0.009 0.000 0.834 33 L CB -1.262 40.759 42.059 -0.063 0.000 0.947 33 L HN 0.691 nan 8.230 nan 0.000 0.452 34 S N -0.543 115.191 115.700 0.057 0.000 2.398 34 S HA -0.246 4.224 4.470 -0.000 0.000 0.220 34 S C 2.174 176.816 174.600 0.070 0.000 1.038 34 S CA 1.773 60.023 58.200 0.083 0.000 1.080 34 S CB -0.265 62.984 63.200 0.082 0.000 1.039 34 S HN 0.727 nan 8.310 nan 0.000 0.419 35 K N 1.962 122.392 120.400 0.051 0.000 2.574 35 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 35 K C 1.302 177.922 176.600 0.033 0.000 1.035 35 K CA 0.555 56.868 56.287 0.043 0.000 0.982 35 K CB -1.197 31.320 32.500 0.030 0.000 0.795 35 K HN 0.554 nan 8.250 nan 0.000 0.491 36 S N 0.772 116.490 115.700 0.030 0.000 2.633 36 S HA 0.064 4.533 4.470 -0.000 0.000 0.257 36 S C 1.300 175.916 174.600 0.027 0.000 1.265 36 S CA 0.258 58.469 58.200 0.018 0.000 0.980 36 S CB 0.395 63.596 63.200 0.002 0.000 1.017 36 S HN 0.116 nan 8.310 nan 0.000 0.577 37 S N -0.918 114.793 115.700 0.018 0.000 2.527 37 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 37 S C 1.693 176.315 174.600 0.036 0.000 0.985 37 S CA 0.523 58.738 58.200 0.025 0.000 0.921 37 S CB -0.756 62.453 63.200 0.015 0.000 0.772 37 S HN 0.560 nan 8.310 nan 0.000 0.529 38 I N 1.781 122.370 120.570 0.030 0.000 2.127 38 I HA -0.109 4.061 4.170 -0.000 0.000 0.241 38 I C 0.565 176.753 176.117 0.119 0.000 1.075 38 I CA 0.612 61.942 61.300 0.049 0.000 1.334 38 I CB -0.458 37.535 38.000 -0.011 0.000 1.040 38 I HN 0.101 nan 8.210 nan 0.000 0.405 39 V N 2.849 122.836 119.914 0.122 0.000 2.458 39 V HA -0.123 3.997 4.120 -0.000 0.000 0.287 39 V C 0.856 177.012 176.094 0.104 0.000 1.009 39 V CA 0.623 63.014 62.300 0.151 0.000 1.091 39 V CB 0.158 32.060 31.823 0.132 0.000 0.960 39 V HN 0.321 nan 8.190 nan 0.000 0.476 40 D N 3.966 124.423 120.400 0.096 0.000 2.277 40 D HA 0.088 4.727 4.640 -0.000 0.000 0.209 40 D C 0.717 177.031 176.300 0.023 0.000 0.970 40 D CA 0.780 54.809 54.000 0.048 0.000 0.874 40 D CB 0.656 41.474 40.800 0.031 0.000 0.982 40 D HN 0.786 nan 8.370 nan 0.000 0.504 41 K N -0.750 119.654 120.400 0.007 0.000 2.675 41 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 41 K C -1.766 174.802 176.600 -0.053 0.000 0.993 41 K CA -0.820 55.460 56.287 -0.011 0.000 0.863 41 K CB 1.915 34.399 32.500 -0.027 0.000 1.438 41 K HN -0.166 nan 8.250 nan 0.000 0.389 42 V N 1.584 121.467 119.914 -0.051 0.000 2.327 42 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 42 V C -0.988 175.030 176.094 -0.127 0.000 1.019 42 V CA -0.098 62.120 62.300 -0.138 0.000 0.814 42 V CB 0.949 32.660 31.823 -0.188 0.000 1.040 42 V HN 0.833 nan 8.190 nan 0.000 0.440 43 E N 5.539 125.656 120.200 -0.138 0.000 2.191 43 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 43 E C -1.661 174.856 176.600 -0.138 0.000 0.972 43 E CA -0.766 55.571 56.400 -0.105 0.000 0.804 43 E CB 1.817 31.464 29.700 -0.089 0.000 1.110 43 E HN 0.682 nan 8.360 nan 0.000 0.394 44 L N 3.772 124.931 121.223 -0.108 0.000 2.330 44 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 44 L C 0.881 177.691 176.870 -0.100 0.000 1.013 44 L CA -0.331 54.424 54.840 -0.141 0.000 0.816 44 L CB 1.379 43.351 42.059 -0.145 0.000 1.287 44 L HN 0.722 nan 8.230 nan 0.000 0.435 45 D N -0.051 120.287 120.400 -0.102 0.000 2.103 45 D HA -0.147 4.493 4.640 -0.000 0.000 0.190 45 D C 0.230 176.575 176.300 0.075 0.000 0.997 45 D CA 1.762 55.770 54.000 0.013 0.000 0.833 45 D CB 0.254 41.124 40.800 0.117 0.000 0.961 45 D HN 0.611 nan 8.370 nan 0.000 0.447 46 H N -2.876 116.188 119.070 -0.010 0.000 2.768 46 H HA 0.388 4.943 4.556 -0.000 0.000 0.371 46 H C 0.022 175.352 175.328 0.003 0.000 1.151 46 H CA -0.180 55.869 56.048 0.001 0.000 1.165 46 H CB 1.181 30.948 29.762 0.009 0.000 1.722 46 H HN -0.020 nan 8.280 nan 0.000 0.543 47 T N -0.865 113.723 114.554 0.057 0.000 3.188 47 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 47 T C 0.162 174.890 174.700 0.046 0.000 1.077 47 T CA -0.176 61.934 62.100 0.017 0.000 0.967 47 T CB -0.616 68.272 68.868 0.033 0.000 1.006 47 T HN 0.525 nan 8.240 nan 0.000 0.552 48 T N 3.942 118.572 114.554 0.126 0.000 2.842 48 T HA 0.559 4.909 4.350 -0.000 0.000 0.308 48 T C -0.569 174.245 174.700 0.190 0.000 1.041 48 T CA -0.788 61.395 62.100 0.139 0.000 0.964 48 T CB 0.877 69.830 68.868 0.142 0.000 0.972 48 T HN 0.051 nan 8.240 nan 0.000 0.460 49 L N 3.233 124.502 121.223 0.076 0.000 2.358 49 L HA 0.650 4.989 4.340 -0.000 0.000 0.268 49 L C -0.185 176.736 176.870 0.084 0.000 1.032 49 L CA -1.248 53.601 54.840 0.015 0.000 0.805 49 L CB 0.521 42.521 42.059 -0.097 0.000 1.253 49 L HN 0.684 nan 8.230 nan 0.000 0.452 50 Y N -1.642 118.689 120.300 0.051 0.000 2.446 50 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 50 Y C -0.120 175.791 175.900 0.017 0.000 0.984 50 Y CA -1.442 56.675 58.100 0.030 0.000 1.058 50 Y CB 0.601 39.077 38.460 0.026 0.000 1.220 50 Y HN 0.598 nan 8.280 nan 0.000 0.455 51 Q N 2.136 122.055 119.800 0.197 0.000 2.310 51 Q HA 0.274 4.614 4.340 -0.000 0.000 0.315 51 Q C 1.107 177.201 176.000 0.157 0.000 1.081 51 Q CA 1.637 57.508 55.803 0.114 0.000 0.981 51 Q CB 0.234 29.028 28.738 0.093 0.000 1.184 51 Q HN 1.268 nan 8.270 nan 0.000 0.389 52 G N 1.654 110.484 108.800 0.049 0.000 2.205 52 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 52 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 52 G C 0.097 174.982 174.900 -0.025 0.000 0.980 52 G CA 0.387 45.514 45.100 0.046 0.000 0.632 52 G HN 0.678 nan 8.290 nan 0.000 0.533 53 E N 0.476 120.512 120.200 -0.272 0.000 2.384 53 E HA 0.482 4.831 4.350 -0.000 0.000 0.266 53 E C 0.607 177.018 176.600 -0.315 0.000 1.012 53 E CA -0.207 55.805 56.400 -0.647 0.000 0.901 53 E CB 0.151 28.951 29.700 -1.501 0.000 0.967 53 E HN 0.399 nan 8.360 nan 0.000 0.435 54 M N 3.278 122.749 119.600 -0.216 0.000 2.294 54 M HA 0.284 4.764 4.480 -0.000 0.000 0.335 54 M C -0.271 175.939 176.300 -0.151 0.000 1.079 54 M CA -0.437 54.779 55.300 -0.139 0.000 0.982 54 M CB 2.132 34.685 32.600 -0.078 0.000 1.651 54 M HN 0.445 nan 8.290 nan 0.000 0.437 55 T N 0.886 115.342 114.554 -0.163 0.000 2.864 55 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 55 T C -0.983 173.603 174.700 -0.190 0.000 1.166 55 T CA -0.542 61.455 62.100 -0.172 0.000 1.007 55 T CB 1.684 70.408 68.868 -0.240 0.000 1.219 55 T HN 0.621 nan 8.240 nan 0.000 0.506 56 S N 2.068 117.669 115.700 -0.164 0.000 2.508 56 S HA 0.657 5.127 4.470 -0.000 0.000 0.284 56 S C -0.469 173.963 174.600 -0.279 0.000 1.192 56 S CA -0.653 57.438 58.200 -0.182 0.000 1.070 56 S CB 0.473 63.672 63.200 -0.002 0.000 1.004 56 S HN 0.540 nan 8.310 nan 0.000 0.493 57 I N 2.583 122.855 120.570 -0.496 0.000 2.406 57 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 57 I C -0.076 175.819 176.117 -0.369 0.000 0.999 57 I CA -0.532 60.446 61.300 -0.537 0.000 1.124 57 I CB 1.626 39.086 38.000 -0.901 0.000 1.289 57 I HN 0.395 nan 8.210 nan 0.000 0.441 58 K N 6.467 126.729 120.400 -0.230 0.000 2.339 58 K HA 0.546 4.865 4.320 -0.000 0.000 0.264 58 K C -1.412 175.050 176.600 -0.229 0.000 0.986 58 K CA -0.492 55.697 56.287 -0.162 0.000 0.866 58 K CB 1.567 33.987 32.500 -0.133 0.000 1.103 58 K HN 0.417 nan 8.250 nan 0.000 0.441 59 V N 3.648 123.333 119.914 -0.382 0.000 2.318 59 V HA 0.211 4.331 4.120 -0.000 0.000 0.271 59 V C -0.249 175.609 176.094 -0.394 0.000 1.030 59 V CA -0.670 61.354 62.300 -0.459 0.000 0.844 59 V CB 1.070 32.428 31.823 -0.775 0.000 1.015 59 V HN 0.742 nan 8.190 nan 0.000 0.460 60 S N 5.485 121.052 115.700 -0.222 0.000 2.616 60 S HA 0.873 5.343 4.470 -0.000 0.000 0.277 60 S C -0.531 174.005 174.600 -0.107 0.000 1.234 60 S CA -0.415 57.640 58.200 -0.243 0.000 1.028 60 S CB 1.127 64.216 63.200 -0.185 0.000 0.988 60 S HN 0.644 nan 8.310 nan 0.000 0.522 61 F N -1.301 118.700 119.950 0.084 0.000 2.613 61 F HA 0.865 5.392 4.527 -0.000 0.000 0.310 61 F C -0.588 175.258 175.800 0.076 0.000 1.085 61 F CA -1.119 56.934 58.000 0.089 0.000 0.945 61 F CB 0.987 40.080 39.000 0.154 0.000 1.298 61 F HN 0.367 nan 8.300 nan 0.000 0.455 62 S N 0.551 116.456 115.700 0.341 0.000 2.546 62 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 62 S C -1.877 172.804 174.600 0.135 0.000 1.121 62 S CA -0.731 57.597 58.200 0.214 0.000 0.887 62 S CB 1.974 65.239 63.200 0.108 0.000 1.094 62 S HN 0.637 nan 8.310 nan 0.000 0.474 63 D N 1.902 122.357 120.400 0.091 0.000 2.325 63 D HA 0.414 5.054 4.640 -0.000 0.000 0.251 63 D C -0.291 176.021 176.300 0.021 0.000 1.196 63 D CA 0.079 54.092 54.000 0.022 0.000 0.866 63 D CB 0.614 41.416 40.800 0.003 0.000 1.101 63 D HN 0.087 nan 8.370 nan 0.000 0.476 64 K N 1.396 121.800 120.400 0.008 0.000 2.123 64 K HA 0.245 4.565 4.320 -0.000 0.000 0.248 64 K C 1.191 177.790 176.600 -0.002 0.000 0.969 64 K CA -0.513 55.779 56.287 0.008 0.000 0.882 64 K CB 0.950 33.457 32.500 0.012 0.000 1.080 64 K HN 0.250 nan 8.250 nan 0.000 0.441 65 E N 0.727 120.928 120.200 0.001 0.000 2.021 65 E HA -0.321 4.029 4.350 -0.000 0.000 0.200 65 E C 1.267 177.863 176.600 -0.007 0.000 1.015 65 E CA 2.258 58.657 56.400 -0.002 0.000 0.824 65 E CB -0.205 29.495 29.700 0.000 0.000 0.762 65 E HN 0.722 nan 8.360 nan 0.000 0.454 66 N N 0.425 119.122 118.700 -0.005 0.000 2.192 66 N HA -0.241 4.498 4.740 -0.000 0.000 0.188 66 N C 0.627 176.129 175.510 -0.013 0.000 1.013 66 N CA 1.196 54.242 53.050 -0.007 0.000 0.863 66 N CB 0.037 38.522 38.487 -0.004 0.000 0.990 66 N HN 0.090 nan 8.380 nan 0.000 0.430 67 Q N -0.987 118.803 119.800 -0.017 0.000 2.313 67 Q HA 0.501 4.841 4.340 -0.000 0.000 0.260 67 Q C -1.667 174.307 176.000 -0.044 0.000 0.972 67 Q CA -0.585 55.200 55.803 -0.030 0.000 0.886 67 Q CB 1.321 30.042 28.738 -0.028 0.000 1.373 67 Q HN 0.285 nan 8.270 nan 0.000 0.416 71 P HA -0.099 nan 4.420 nan 0.000 0.015 71 P C 0.657 177.970 177.300 0.022 0.000 0.490 71 P CA 2.767 65.877 63.100 0.017 0.000 1.035 71 P CB -1.490 30.215 31.700 0.009 0.000 1.905 72 G N -1.956 106.880 108.800 0.058 0.000 2.705 72 G HA2 0.317 4.277 3.960 -0.000 0.000 0.193 72 G HA3 0.317 4.277 3.960 -0.000 0.000 0.193 72 G C 0.323 175.248 174.900 0.042 0.000 1.015 72 G CA 0.796 45.922 45.100 0.044 0.000 0.743 72 G HN 1.316 nan 8.290 nan 0.000 0.476 73 D N -0.176 120.226 120.400 0.004 0.000 2.354 73 D HA 0.611 5.251 4.640 -0.000 0.000 0.238 73 D C 0.454 176.799 176.300 0.074 0.000 1.250 73 D CA 1.135 55.123 54.000 -0.020 0.000 0.911 73 D CB 0.777 41.500 40.800 -0.127 0.000 1.163 73 D HN 1.008 nan 8.370 nan 0.000 0.456 74 T N -0.775 113.813 114.554 0.057 0.000 3.170 74 T HA 0.380 4.730 4.350 -0.000 0.000 0.315 74 T C -1.154 173.609 174.700 0.104 0.000 0.967 74 T CA -0.449 61.721 62.100 0.116 0.000 1.024 74 T CB 0.488 69.398 68.868 0.070 0.000 1.018 74 T HN 0.788 nan 8.240 nan 0.000 0.449 75 I N 5.946 126.619 120.570 0.172 0.000 2.311 75 I HA 0.496 4.666 4.170 -0.000 0.000 0.297 75 I C 0.159 176.395 176.117 0.199 0.000 1.131 75 I CA 0.292 61.704 61.300 0.186 0.000 1.289 75 I CB 0.267 38.428 38.000 0.267 0.000 1.446 75 I HN 0.574 nan 8.210 nan 0.000 0.524 76 T N 7.196 121.833 114.554 0.139 0.000 2.797 76 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 76 T C -0.648 174.134 174.700 0.137 0.000 0.991 76 T CA -0.564 61.609 62.100 0.123 0.000 0.979 76 T CB 0.565 69.472 68.868 0.064 0.000 0.943 76 T HN 0.449 nan 8.240 nan 0.000 0.444 77 L N 3.817 125.131 121.223 0.153 0.000 2.325 77 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 77 L C 0.619 177.606 176.870 0.194 0.000 1.023 77 L CA -0.448 54.502 54.840 0.182 0.000 0.811 77 L CB 2.109 44.275 42.059 0.179 0.000 1.249 77 L HN 0.749 nan 8.230 nan 0.000 0.431 78 T N 3.939 118.627 114.554 0.224 0.000 2.770 78 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 78 T C -0.436 174.428 174.700 0.272 0.000 0.988 78 T CA -0.563 61.658 62.100 0.201 0.000 0.957 78 T CB 0.156 69.087 68.868 0.104 0.000 0.930 78 T HN 0.364 nan 8.240 nan 0.000 0.443 79 L N 6.048 127.434 121.223 0.273 0.000 2.375 79 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 79 L C -1.931 175.033 176.870 0.157 0.000 1.107 79 L CA -2.306 52.715 54.840 0.302 0.000 0.806 79 L CB 0.581 42.824 42.059 0.306 0.000 1.146 79 L HN 0.488 nan 8.230 nan 0.000 0.447 80 P HA 0.080 nan 4.420 nan 0.000 0.272 80 P C -0.193 177.137 177.300 0.050 0.000 1.223 80 P CA -0.379 62.733 63.100 0.020 0.000 0.784 80 P CB 0.591 32.269 31.700 -0.038 0.000 0.923 81 D N 1.325 121.743 120.400 0.029 0.000 2.263 81 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 81 D C 1.597 177.917 176.300 0.033 0.000 0.971 81 D CA 1.266 55.286 54.000 0.034 0.000 0.867 81 D CB -0.231 40.582 40.800 0.020 0.000 0.929 81 D HN 0.384 nan 8.370 nan 0.000 0.492 82 A N -0.142 122.693 122.820 0.025 0.000 2.123 82 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 82 A C 0.709 178.312 177.584 0.032 0.000 1.152 82 A CA 0.332 52.382 52.037 0.022 0.000 0.728 82 A CB 0.132 19.137 19.000 0.008 0.000 0.814 82 A HN 0.083 nan 8.150 nan 0.000 0.464 83 L N 0.639 121.897 121.223 0.058 0.000 2.366 83 L HA 0.340 4.680 4.340 -0.000 0.000 0.266 83 L C -0.506 176.426 176.870 0.104 0.000 1.010 83 L CA -0.242 54.643 54.840 0.075 0.000 0.879 83 L CB 1.339 43.464 42.059 0.110 0.000 1.228 83 L HN -0.057 nan 8.230 nan 0.000 0.439 84 V N 1.994 121.954 119.914 0.076 0.000 2.508 84 V HA 0.478 4.598 4.120 -0.000 0.000 0.281 84 V C 1.182 177.340 176.094 0.107 0.000 1.041 84 V CA -0.445 61.908 62.300 0.087 0.000 1.016 84 V CB 1.008 32.865 31.823 0.057 0.000 0.984 84 V HN 0.802 nan 8.190 nan 0.000 0.478 85 G N 4.663 113.554 108.800 0.150 0.000 2.483 85 G HA2 0.458 4.418 3.960 -0.000 0.000 0.248 85 G HA3 0.458 4.418 3.960 -0.000 0.000 0.248 85 G C -0.322 174.647 174.900 0.114 0.000 1.248 85 G CA -0.684 44.534 45.100 0.197 0.000 0.838 85 G HN 0.640 nan 8.290 nan 0.000 0.566 86 M N 2.428 122.093 119.600 0.108 0.000 2.061 86 M HA 0.225 4.705 4.480 -0.000 0.000 0.346 86 M C 1.065 177.380 176.300 0.024 0.000 1.112 86 M CA -0.627 54.703 55.300 0.049 0.000 1.021 86 M CB 1.432 34.052 32.600 0.032 0.000 1.530 86 M HN 0.754 nan 8.290 nan 0.000 0.437 87 T N -0.245 114.302 114.554 -0.012 0.000 3.560 87 T HA 0.374 4.724 4.350 -0.000 0.000 0.350 87 T C 0.444 175.113 174.700 -0.051 0.000 1.264 87 T CA -0.650 61.414 62.100 -0.060 0.000 0.924 87 T CB 0.641 69.459 68.868 -0.084 0.000 1.997 87 T HN 0.474 nan 8.240 nan 0.000 0.553 88 E N 0.706 120.866 120.200 -0.067 0.000 2.254 88 E HA 0.295 4.644 4.350 -0.000 0.000 0.261 88 E C 1.240 177.814 176.600 -0.043 0.000 1.051 88 E CA -0.795 55.573 56.400 -0.054 0.000 0.902 88 E CB 0.799 30.461 29.700 -0.063 0.000 1.168 88 E HN 0.569 nan 8.360 nan 0.000 0.423 89 N N 1.169 119.846 118.700 -0.038 0.000 2.149 89 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 89 N C 1.145 176.638 175.510 -0.029 0.000 1.019 89 N CA 1.613 54.644 53.050 -0.033 0.000 0.857 89 N CB -0.127 38.340 38.487 -0.034 0.000 0.997 89 N HN 0.667 nan 8.380 nan 0.000 0.426 90 D N -0.975 119.405 120.400 -0.033 0.000 2.392 90 D HA 0.156 4.796 4.640 -0.000 0.000 0.228 90 D C 1.317 177.600 176.300 -0.028 0.000 1.003 90 D CA 1.553 55.535 54.000 -0.029 0.000 0.917 90 D CB -0.785 39.996 40.800 -0.033 0.000 0.890 90 D HN 0.473 nan 8.370 nan 0.000 0.532 91 S N -1.325 114.356 115.700 -0.032 0.000 2.691 91 S HA -0.127 4.343 4.470 -0.000 0.000 0.262 91 S C 1.264 175.833 174.600 -0.050 0.000 1.284 91 S CA 1.377 59.560 58.200 -0.028 0.000 1.372 91 S CB -2.660 60.535 63.200 -0.010 0.000 1.693 91 S HN 1.809 nan 8.310 nan 0.000 0.647 92 S N 1.495 117.155 115.700 -0.065 0.000 2.584 92 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 92 S C -2.453 172.043 174.600 -0.174 0.000 1.346 92 S CA -0.904 57.236 58.200 -0.100 0.000 1.018 92 S CB 0.499 63.651 63.200 -0.080 0.000 0.899 92 S HN 0.333 nan 8.310 nan 0.000 0.542 93 P HA 0.197 nan 4.420 nan 0.000 0.266 93 P C -0.445 176.691 177.300 -0.274 0.000 1.195 93 P CA -0.174 62.654 63.100 -0.454 0.000 0.768 93 P CB 0.331 31.619 31.700 -0.687 0.000 0.838 94 R N 3.266 123.623 120.500 -0.240 0.000 2.234 94 R HA 0.225 4.565 4.340 -0.000 0.000 0.324 94 R C -0.442 175.767 176.300 -0.151 0.000 1.054 94 R CA 0.178 56.197 56.100 -0.135 0.000 0.912 94 R CB 0.091 30.351 30.300 -0.068 0.000 1.030 94 R HN 0.310 nan 8.270 nan 0.000 0.455 95 K N 5.083 125.413 120.400 -0.117 0.000 2.307 95 K HA 0.333 4.653 4.320 -0.000 0.000 0.263 95 K C -0.678 175.874 176.600 -0.081 0.000 0.973 95 K CA -0.903 55.313 56.287 -0.119 0.000 0.846 95 K CB 1.569 34.001 32.500 -0.113 0.000 1.100 95 K HN 0.479 nan 8.250 nan 0.000 0.438 96 I N 1.260 121.771 120.570 -0.099 0.000 2.707 96 I HA 0.332 4.502 4.170 -0.000 0.000 0.309 96 I C -0.970 175.087 176.117 -0.099 0.000 1.001 96 I CA -0.476 60.785 61.300 -0.064 0.000 1.129 96 I CB 1.661 39.644 38.000 -0.028 0.000 1.308 96 I HN 0.628 nan 8.210 nan 0.000 0.466 97 N N 5.412 124.073 118.700 -0.065 0.000 2.296 97 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 97 N C -1.401 174.070 175.510 -0.065 0.000 1.033 97 N CA -0.457 52.546 53.050 -0.078 0.000 0.839 97 N CB 1.604 40.062 38.487 -0.049 0.000 1.395 97 N HN 0.549 nan 8.380 nan 0.000 0.479 98 L N 3.065 124.238 121.223 -0.084 0.000 3.064 98 L HA 0.365 4.705 4.340 -0.000 0.000 0.233 98 L C 0.376 177.241 176.870 -0.008 0.000 1.333 98 L CA -0.089 54.729 54.840 -0.036 0.000 1.140 98 L CB -1.286 40.765 42.059 -0.014 0.000 1.519 98 L HN 0.661 nan 8.230 nan 0.000 0.493 99 N N 0.076 118.768 118.700 -0.014 0.000 2.814 99 N HA -0.211 4.529 4.740 -0.000 0.000 0.247 99 N C 1.166 176.677 175.510 0.001 0.000 1.089 99 N CA 0.105 53.156 53.050 0.001 0.000 0.682 99 N CB -1.070 37.430 38.487 0.021 0.000 0.970 99 N HN 0.681 nan 8.380 nan 0.000 0.554 100 G N -1.528 107.262 108.800 -0.017 0.000 2.270 100 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.268 100 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.268 100 G C 1.283 176.176 174.900 -0.012 0.000 0.982 100 G CA 1.367 46.457 45.100 -0.016 0.000 0.628 100 G HN 0.921 nan 8.290 nan 0.000 0.544 101 L N -0.866 120.358 121.223 0.001 0.000 2.156 101 L HA 0.641 4.981 4.340 -0.000 0.000 0.208 101 L C 1.779 178.624 176.870 -0.040 0.000 1.095 101 L CA 2.507 57.369 54.840 0.036 0.000 0.770 101 L CB -0.704 41.419 42.059 0.108 0.000 0.914 101 L HN 2.080 nan 8.230 nan 0.000 0.439 102 G N -1.633 107.066 108.800 -0.168 0.000 2.451 102 G HA2 0.570 4.529 3.960 -0.000 0.000 0.292 102 G HA3 0.570 4.529 3.960 -0.000 0.000 0.292 102 G C -1.720 172.993 174.900 -0.312 0.000 1.427 102 G CA 0.150 45.044 45.100 -0.342 0.000 0.792 102 G HN 0.739 nan 8.290 nan 0.000 0.498 103 E N -1.426 118.579 120.200 -0.326 0.000 2.383 103 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 103 E C -1.168 175.241 176.600 -0.319 0.000 0.918 103 E CA -1.067 55.174 56.400 -0.266 0.000 0.764 103 E CB 2.579 32.177 29.700 -0.169 0.000 1.252 103 E HN 0.472 nan 8.360 nan 0.000 0.449 104 V N 0.434 120.150 119.914 -0.329 0.000 2.555 104 V HA 0.792 4.911 4.120 -0.000 0.000 0.302 104 V C -0.314 175.623 176.094 -0.262 0.000 1.038 104 V CA -0.510 61.557 62.300 -0.388 0.000 0.887 104 V CB 1.242 32.651 31.823 -0.691 0.000 0.991 104 V HN 0.746 nan 8.190 nan 0.000 0.434 105 F N 3.848 123.681 119.950 -0.195 0.000 2.443 105 F HA 0.867 5.394 4.527 -0.000 0.000 0.335 105 F C -0.392 175.277 175.800 -0.218 0.000 1.104 105 F CA -1.091 56.787 58.000 -0.203 0.000 1.013 105 F CB 0.798 39.732 39.000 -0.110 0.000 1.136 105 F HN 0.559 nan 8.300 nan 0.000 0.470 106 I N 4.273 124.623 120.570 -0.368 0.000 2.382 106 I HA 0.525 4.695 4.170 -0.000 0.000 0.286 106 I C -1.168 174.729 176.117 -0.366 0.000 1.002 106 I CA -0.877 60.270 61.300 -0.254 0.000 1.135 106 I CB 1.008 38.938 38.000 -0.117 0.000 1.288 106 I HN 0.715 nan 8.210 nan 0.000 0.448 107 Y N 4.045 124.177 120.300 -0.279 0.000 2.654 107 Y HA 0.450 5.000 4.550 -0.000 0.000 0.327 107 Y C 1.189 176.996 175.900 -0.155 0.000 1.122 107 Y CA -1.413 56.532 58.100 -0.260 0.000 1.227 107 Y CB 0.688 38.859 38.460 -0.483 0.000 1.370 107 Y HN 0.306 nan 8.280 nan 0.000 0.528 108 K N -0.096 120.362 120.400 0.096 0.000 2.103 108 K HA -0.060 4.259 4.320 -0.000 0.000 0.204 108 K C 1.538 178.199 176.600 0.102 0.000 1.052 108 K CA 1.440 57.779 56.287 0.087 0.000 0.945 108 K CB -0.339 32.206 32.500 0.074 0.000 0.722 108 K HN 0.910 nan 8.250 nan 0.000 0.443 109 D N 1.068 121.530 120.400 0.102 0.000 2.289 109 D HA -0.018 4.622 4.640 -0.000 0.000 0.207 109 D C 0.569 177.014 176.300 0.241 0.000 0.966 109 D CA 1.017 55.122 54.000 0.175 0.000 0.868 109 D CB -0.352 40.598 40.800 0.251 0.000 0.943 109 D HN 0.588 nan 8.370 nan 0.000 0.514 110 H N -5.574 113.532 119.070 0.060 0.000 2.887 110 H HA 0.620 5.175 4.556 -0.000 0.000 0.290 110 H C -1.861 173.494 175.328 0.046 0.000 1.429 110 H CA -0.870 55.193 56.048 0.026 0.000 1.137 110 H CB 1.393 31.113 29.762 -0.069 0.000 1.824 110 H HN 0.021 nan 8.280 nan 0.000 0.520 111 V N 1.175 121.101 119.914 0.019 0.000 2.709 111 V HA 0.538 4.657 4.120 -0.000 0.000 0.308 111 V C -0.925 175.191 176.094 0.036 0.000 1.062 111 V CA -0.775 61.463 62.300 -0.103 0.000 0.901 111 V CB 1.967 33.469 31.823 -0.534 0.000 1.003 111 V HN 0.675 nan 8.190 nan 0.000 0.425 112 V N 3.873 123.816 119.914 0.048 0.000 2.419 112 V HA 0.712 4.832 4.120 -0.000 0.000 0.287 112 V C 0.227 176.257 176.094 -0.108 0.000 1.017 112 V CA -0.613 61.709 62.300 0.037 0.000 0.844 112 V CB 1.563 33.462 31.823 0.126 0.000 1.011 112 V HN 0.965 nan 8.190 nan 0.000 0.429 113 A N 3.884 126.607 122.820 -0.163 0.000 2.301 113 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 113 A C 0.404 177.907 177.584 -0.135 0.000 1.185 113 A CA -0.196 51.657 52.037 -0.306 0.000 0.830 113 A CB 0.751 19.526 19.000 -0.375 0.000 1.112 113 A HN 0.929 nan 8.150 nan 0.000 0.508 114 T N -1.659 112.759 114.554 -0.227 0.000 2.916 114 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 114 T C -0.794 173.792 174.700 -0.191 0.000 1.055 114 T CA -0.377 61.686 62.100 -0.061 0.000 1.009 114 T CB 1.062 69.905 68.868 -0.042 0.000 1.118 114 T HN 0.307 nan 8.240 nan 0.000 0.497 115 F N 0.795 120.694 119.950 -0.084 0.000 2.679 115 F HA 0.388 4.915 4.527 -0.000 0.000 0.354 115 F C 1.939 177.707 175.800 -0.052 0.000 1.423 115 F CA -0.752 57.201 58.000 -0.078 0.000 1.141 115 F CB -0.938 38.002 39.000 -0.101 0.000 1.168 115 F HN 0.908 nan 8.300 nan 0.000 0.530 116 N N 1.007 119.752 118.700 0.076 0.000 2.204 116 N HA -0.109 4.631 4.740 -0.000 0.000 0.192 116 N C 0.927 176.468 175.510 0.051 0.000 0.938 116 N CA 2.705 55.782 53.050 0.046 0.000 0.904 116 N CB -0.470 38.024 38.487 0.011 0.000 1.069 116 N HN 0.606 nan 8.380 nan 0.000 0.711 117 E N -3.753 116.479 120.200 0.054 0.000 2.425 117 E HA 0.810 5.160 4.350 -0.000 0.000 0.272 117 E C 0.518 177.150 176.600 0.054 0.000 1.061 117 E CA 0.674 57.102 56.400 0.046 0.000 0.877 117 E CB -0.424 29.291 29.700 0.026 0.000 1.590 117 E HN 1.995 nan 8.360 nan 0.000 0.462 118 K N -2.442 117.982 120.400 0.040 0.000 3.795 118 K HA 0.433 4.753 4.320 -0.000 0.000 0.287 118 K C 0.138 176.770 176.600 0.053 0.000 1.083 118 K CA 1.221 57.532 56.287 0.040 0.000 0.875 118 K CB -3.124 29.398 32.500 0.037 0.000 1.413 118 K HN 2.305 nan 8.250 nan 0.000 0.447 119 V N -0.479 119.458 119.914 0.039 0.000 3.103 119 V HA 0.986 5.106 4.120 -0.000 0.000 0.318 119 V C 0.307 176.413 176.094 0.021 0.000 1.114 119 V CA 0.033 62.353 62.300 0.033 0.000 1.020 119 V CB 1.594 33.422 31.823 0.008 0.000 1.085 119 V HN 1.359 nan 8.190 nan 0.000 0.446 120 E N 0.690 120.901 120.200 0.019 0.000 2.394 120 E HA 0.796 5.146 4.350 -0.000 0.000 0.266 120 E C -0.181 176.425 176.600 0.011 0.000 1.065 120 E CA -0.033 56.376 56.400 0.015 0.000 0.885 120 E CB 1.131 30.845 29.700 0.022 0.000 1.659 120 E HN 1.457 nan 8.360 nan 0.000 0.462 125 V N 0.500 120.454 119.914 0.068 0.000 2.673 125 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 125 V C 1.017 177.230 176.094 0.198 0.000 1.046 125 V CA 0.608 62.987 62.300 0.132 0.000 1.126 125 V CB 0.344 32.235 31.823 0.114 0.000 0.934 125 V HN 1.330 nan 8.190 nan 0.000 0.487 126 N N 2.116 120.956 118.700 0.234 0.000 2.397 126 N HA 0.779 5.519 4.740 -0.000 0.000 0.291 126 N C -0.215 175.404 175.510 0.182 0.000 1.065 126 N CA -0.080 53.090 53.050 0.200 0.000 0.884 126 N CB 2.284 40.828 38.487 0.094 0.000 1.551 126 N HN 1.134 nan 8.380 nan 0.000 0.487 127 G N -0.401 108.352 108.800 -0.079 0.000 2.570 127 G HA2 0.774 4.734 3.960 -0.000 0.000 0.310 127 G HA3 0.774 4.734 3.960 -0.000 0.000 0.310 127 G C -1.324 173.008 174.900 -0.947 0.000 1.266 127 G CA 0.250 45.113 45.100 -0.395 0.000 0.825 127 G HN 1.558 nan 8.290 nan 0.000 0.483 128 H N -2.096 116.486 119.070 -0.814 0.000 2.876 128 H HA 0.636 5.192 4.556 -0.000 0.000 0.284 128 H C -2.060 173.265 175.328 -0.006 0.000 1.445 128 H CA -0.740 54.978 56.048 -0.550 0.000 1.141 128 H CB 1.323 30.875 29.762 -0.349 0.000 1.816 128 H HN 1.640 nan 8.280 nan 0.000 0.511 129 F N -0.397 119.548 119.950 -0.008 0.000 2.656 129 F HA 0.583 5.110 4.527 -0.000 0.000 0.326 129 F C -2.040 173.881 175.800 0.202 0.000 1.109 129 F CA -0.623 57.384 58.000 0.013 0.000 1.086 129 F CB 1.022 40.063 39.000 0.069 0.000 1.324 129 F HN 0.543 nan 8.300 nan 0.000 0.511 130 S N 3.724 119.653 115.700 0.382 0.000 2.565 130 S HA 0.879 5.349 4.470 -0.000 0.000 0.290 130 S C -0.958 173.910 174.600 0.447 0.000 1.150 130 S CA -0.564 57.818 58.200 0.303 0.000 1.058 130 S CB 1.377 64.702 63.200 0.209 0.000 1.032 130 S HN 0.760 nan 8.310 nan 0.000 0.510 131 F N -1.001 119.050 119.950 0.169 0.000 2.626 131 F HA 0.907 5.434 4.527 -0.000 0.000 0.311 131 F C -0.061 175.784 175.800 0.074 0.000 1.088 131 F CA -1.277 56.805 58.000 0.138 0.000 0.949 131 F CB 0.739 39.840 39.000 0.168 0.000 1.322 131 F HN 0.623 nan 8.300 nan 0.000 0.461 132 G N 1.096 109.942 108.800 0.076 0.000 2.400 132 G HA2 0.671 4.631 3.960 -0.000 0.000 0.333 132 G HA3 0.671 4.631 3.960 -0.000 0.000 0.333 132 G C -1.388 173.509 174.900 -0.006 0.000 1.143 132 G CA -0.829 44.235 45.100 -0.060 0.000 0.914 132 G HN 0.977 nan 8.290 nan 0.000 0.480 133 I N -1.699 118.819 120.570 -0.087 0.000 3.108 133 I HA 0.852 5.022 4.170 -0.000 0.000 0.312 133 I C -0.671 175.420 176.117 -0.043 0.000 1.095 133 I CA -1.572 59.720 61.300 -0.014 0.000 1.000 133 I CB 2.628 40.617 38.000 -0.018 0.000 1.229 133 I HN 0.578 nan 8.210 nan 0.000 0.454 134 K N 0.652 121.040 120.400 -0.019 0.000 2.541 134 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 134 K C -1.285 175.294 176.600 -0.035 0.000 0.950 134 K CA -0.536 55.725 56.287 -0.043 0.000 0.805 134 K CB 1.410 33.897 32.500 -0.022 0.000 1.166 134 K HN 0.624 nan 8.250 nan 0.000 0.430 135 T N 4.480 118.990 114.554 -0.073 0.000 2.765 135 T HA 0.051 4.401 4.350 -0.000 0.000 0.284 135 T C 0.578 175.264 174.700 -0.022 0.000 0.946 135 T CA -0.244 61.824 62.100 -0.054 0.000 1.185 135 T CB -0.104 68.702 68.868 -0.103 0.000 0.887 135 T HN 0.421 nan 8.240 nan 0.000 0.532 136 L N 2.474 123.697 121.223 0.001 0.000 2.615 136 L HA 0.028 4.368 4.340 -0.000 0.000 0.284 136 L C 1.309 178.187 176.870 0.013 0.000 1.237 136 L CA 0.085 54.931 54.840 0.010 0.000 0.905 136 L CB 0.024 42.093 42.059 0.016 0.000 1.149 136 L HN 0.698 nan 8.230 nan 0.000 0.499 137 I N 2.326 122.907 120.570 0.018 0.000 2.664 137 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 137 I C 1.068 177.198 176.117 0.021 0.000 1.120 137 I CA -0.349 60.967 61.300 0.026 0.000 1.503 137 I CB -0.728 37.289 38.000 0.030 0.000 1.506 137 I HN 0.680 nan 8.210 nan 0.000 0.621 138 T N -0.383 114.183 114.554 0.019 0.000 2.869 138 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 138 T C 0.154 174.864 174.700 0.017 0.000 0.987 138 T CA -0.370 61.740 62.100 0.016 0.000 1.109 138 T CB 0.155 69.031 68.868 0.014 0.000 0.932 138 T HN 0.680 nan 8.240 nan 0.000 0.518 139 N N 2.037 120.745 118.700 0.014 0.000 2.497 139 N HA 0.550 5.290 4.740 -0.000 0.000 0.271 139 N C -0.201 175.317 175.510 0.012 0.000 1.142 139 N CA 0.222 53.281 53.050 0.014 0.000 0.965 139 N CB 0.483 38.976 38.487 0.010 0.000 1.077 139 N HN 1.072 nan 8.380 nan 0.000 0.462 140 S N 0.119 115.827 115.700 0.014 0.000 2.586 140 S HA 0.639 5.109 4.470 -0.000 0.000 0.277 140 S C -0.421 174.187 174.600 0.013 0.000 1.131 140 S CA -0.640 57.567 58.200 0.012 0.000 0.848 140 S CB 0.233 63.440 63.200 0.013 0.000 1.091 140 S HN 0.610 nan 8.310 nan 0.000 0.453 144 N N 0.163 118.872 118.700 0.015 0.000 2.577 144 N HA 0.580 5.320 4.740 -0.000 0.000 0.275 144 N C -0.913 174.600 175.510 0.005 0.000 1.091 144 N CA -0.542 52.513 53.050 0.009 0.000 0.843 144 N CB 1.334 39.827 38.487 0.009 0.000 1.295 144 N HN 0.292 nan 8.380 nan 0.000 0.530 145 V N 2.799 122.714 119.914 0.002 0.000 2.465 145 V HA 0.654 4.774 4.120 -0.000 0.000 0.279 145 V C 0.576 176.662 176.094 -0.013 0.000 1.045 145 V CA -0.416 61.883 62.300 -0.003 0.000 0.938 145 V CB 0.609 32.431 31.823 -0.001 0.000 0.986 145 V HN 0.837 nan 8.190 nan 0.000 0.467 146 I N 1.308 121.865 120.570 -0.022 0.000 2.828 146 I HA 0.742 4.912 4.170 -0.000 0.000 0.302 146 I C -0.783 175.301 176.117 -0.055 0.000 1.101 146 I CA -0.789 60.487 61.300 -0.040 0.000 1.031 146 I CB 2.773 40.744 38.000 -0.049 0.000 1.231 146 I HN 0.482 nan 8.210 nan 0.000 0.427 147 E N 2.875 123.033 120.200 -0.070 0.000 2.220 147 E HA 0.438 4.788 4.350 -0.000 0.000 0.256 147 E C -1.198 175.325 176.600 -0.129 0.000 0.881 147 E CA -0.537 55.816 56.400 -0.079 0.000 0.766 147 E CB 2.369 32.039 29.700 -0.050 0.000 1.187 147 E HN 0.696 nan 8.360 nan 0.000 0.419 148 T N 1.040 115.470 114.554 -0.207 0.000 2.909 148 T HA 0.154 4.504 4.350 -0.000 0.000 0.299 148 T C -0.408 174.074 174.700 -0.363 0.000 1.073 148 T CA -0.662 61.235 62.100 -0.338 0.000 0.999 148 T CB 1.163 69.687 68.868 -0.573 0.000 1.098 148 T HN 0.509 nan 8.240 nan 0.000 0.477 149 D N 2.251 122.513 120.400 -0.230 0.000 2.398 149 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 149 D C 0.438 176.836 176.300 0.163 0.000 1.094 149 D CA -0.162 53.833 54.000 -0.008 0.000 0.839 149 D CB -0.207 40.611 40.800 0.032 0.000 0.963 149 D HN 0.606 nan 8.370 nan 0.000 0.506 150 F N 0.773 120.756 119.950 0.054 0.000 2.926 150 F HA -0.110 4.417 4.527 -0.000 0.000 0.288 150 F C 1.384 177.226 175.800 0.069 0.000 0.756 150 F CA 0.669 58.715 58.000 0.077 0.000 1.292 150 F CB -1.845 37.219 39.000 0.106 0.000 1.482 150 F HN 0.307 nan 8.300 nan 0.000 0.400 151 G N 0.369 109.249 108.800 0.134 0.000 2.225 151 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.264 151 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.264 151 G C 0.063 175.032 174.900 0.115 0.000 1.060 151 G CA 0.412 45.572 45.100 0.099 0.000 0.833 151 G HN 0.658 nan 8.290 nan 0.000 0.498 152 T N -1.141 113.492 114.554 0.130 0.000 2.907 152 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 152 T C 1.366 176.119 174.700 0.088 0.000 1.066 152 T CA 0.300 62.473 62.100 0.122 0.000 1.012 152 T CB 1.794 70.761 68.868 0.164 0.000 1.184 152 T HN 1.014 nan 8.240 nan 0.000 0.522 153 A N 0.819 123.684 122.820 0.076 0.000 2.208 153 A HA 0.219 4.538 4.320 -0.000 0.000 0.209 153 A C 1.321 178.940 177.584 0.058 0.000 1.161 153 A CA 0.361 52.432 52.037 0.056 0.000 0.782 153 A CB -0.860 18.169 19.000 0.047 0.000 0.816 153 A HN 0.826 nan 8.150 nan 0.000 0.477 154 T N -1.936 112.664 114.554 0.077 0.000 2.868 154 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 154 T C 0.578 175.322 174.700 0.074 0.000 1.028 154 T CA -0.358 61.787 62.100 0.076 0.000 1.059 154 T CB 0.976 69.899 68.868 0.092 0.000 0.991 154 T HN 0.880 nan 8.240 nan 0.000 0.531 155 A N 1.899 124.755 122.820 0.060 0.000 2.613 155 A HA 0.343 4.663 4.320 -0.000 0.000 0.230 155 A C 0.844 178.463 177.584 0.058 0.000 1.051 155 A CA -0.061 52.006 52.037 0.050 0.000 0.754 155 A CB -0.683 18.342 19.000 0.042 0.000 0.979 155 A HN 0.890 nan 8.150 nan 0.000 0.510 156 T N 3.274 117.846 114.554 0.030 0.000 2.780 156 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 156 T C 0.014 174.719 174.700 0.008 0.000 0.949 156 T CA 0.108 62.211 62.100 0.006 0.000 1.074 156 T CB 0.446 69.306 68.868 -0.014 0.000 0.910 156 T HN 0.644 nan 8.240 nan 0.000 0.501 157 Q N 1.852 121.653 119.800 0.003 0.000 2.274 157 Q HA 0.452 4.792 4.340 -0.000 0.000 0.260 157 Q C -0.096 175.896 176.000 -0.014 0.000 0.974 157 Q CA -0.990 54.824 55.803 0.018 0.000 0.876 157 Q CB 1.793 30.578 28.738 0.079 0.000 1.297 157 Q HN 0.403 nan 8.270 nan 0.000 0.446 158 R N 2.408 122.907 120.500 -0.000 0.000 2.308 158 R HA 0.217 4.557 4.340 -0.000 0.000 0.325 158 R C -1.446 174.856 176.300 0.002 0.000 1.161 158 R CA -0.179 55.918 56.100 -0.006 0.000 1.022 158 R CB -0.146 30.155 30.300 0.002 0.000 1.091 158 R HN 0.357 nan 8.270 nan 0.000 0.497 159 L N 3.793 125.010 121.223 -0.009 0.000 2.289 159 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 159 L C -0.246 176.626 176.870 0.002 0.000 1.049 159 L CA 0.068 54.908 54.840 0.001 0.000 0.804 159 L CB 2.026 44.083 42.059 -0.003 0.000 1.195 159 L HN 0.646 nan 8.230 nan 0.000 0.428 160 T N 4.537 119.100 114.554 0.015 0.000 2.815 160 T HA 0.587 4.937 4.350 -0.000 0.000 0.289 160 T C 0.054 174.772 174.700 0.030 0.000 1.000 160 T CA -0.194 61.918 62.100 0.021 0.000 0.958 160 T CB 0.653 69.538 68.868 0.029 0.000 0.944 160 T HN 0.250 nan 8.240 nan 0.000 0.442 161 I N 4.286 124.871 120.570 0.024 0.000 2.307 161 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 161 I C 1.010 177.154 176.117 0.045 0.000 1.054 161 I CA -0.749 60.570 61.300 0.032 0.000 1.218 161 I CB 0.502 38.513 38.000 0.017 0.000 1.398 161 I HN 0.669 nan 8.210 nan 0.000 0.475 162 E N 5.106 125.346 120.200 0.067 0.000 2.369 162 E HA 0.462 4.812 4.350 -0.000 0.000 0.255 162 E C 0.411 177.048 176.600 0.062 0.000 1.172 162 E CA -0.755 55.682 56.400 0.062 0.000 0.932 162 E CB 0.955 30.696 29.700 0.068 0.000 1.040 162 E HN 0.524 nan 8.360 nan 0.000 0.454 163 G N 0.212 109.038 108.800 0.042 0.000 2.535 163 G HA2 0.360 4.320 3.960 -0.000 0.000 0.282 163 G HA3 0.360 4.320 3.960 -0.000 0.000 0.282 163 G C -0.105 174.813 174.900 0.030 0.000 1.350 163 G CA -0.674 44.446 45.100 0.034 0.000 1.039 163 G HN 0.352 nan 8.290 nan 0.000 0.509 175 D N 0.386 120.621 120.400 -0.275 0.000 3.218 175 D HA -0.124 4.516 4.640 -0.000 0.000 0.213 175 D C -1.008 175.124 176.300 -0.279 0.000 1.192 175 D CA 0.915 54.798 54.000 -0.196 0.000 0.940 175 D CB -1.203 39.523 40.800 -0.123 0.000 0.841 175 D HN 0.502 nan 8.370 nan 0.000 0.391 176 Y N 1.892 122.174 120.300 -0.029 0.000 2.376 176 Y HA 0.494 5.044 4.550 -0.000 0.000 0.325 176 Y C -1.335 174.559 175.900 -0.010 0.000 1.199 176 Y CA -2.144 55.913 58.100 -0.073 0.000 1.206 176 Y CB 0.705 39.152 38.460 -0.022 0.000 1.229 176 Y HN 0.127 nan 8.280 nan 0.000 0.480 177 P HA -0.050 nan 4.420 nan 0.000 0.272 177 P C 0.675 178.128 177.300 0.255 0.000 1.240 177 P CA -0.079 63.142 63.100 0.201 0.000 0.791 177 P CB 0.723 32.535 31.700 0.188 0.000 0.978 178 F N 1.192 121.214 119.950 0.120 0.000 2.250 178 F HA 0.002 4.528 4.527 -0.000 0.000 0.301 178 F C 0.484 176.318 175.800 0.058 0.000 1.077 178 F CA 1.195 59.183 58.000 -0.020 0.000 1.348 178 F CB -0.057 38.743 39.000 -0.333 0.000 1.040 178 F HN 0.237 nan 8.300 nan 0.000 0.509 179 F N 0.565 120.557 119.950 0.070 0.000 2.623 179 F HA 0.378 4.905 4.527 -0.000 0.000 0.323 179 F C -1.644 174.245 175.800 0.149 0.000 1.158 179 F CA -1.365 56.622 58.000 -0.021 0.000 1.030 179 F CB 0.491 39.463 39.000 -0.047 0.000 1.280 179 F HN -0.058 nan 8.300 nan 0.000 0.474 180 Y N 3.215 122.961 120.300 -0.923 0.000 2.615 180 Y HA 0.690 5.240 4.550 -0.000 0.000 0.341 180 Y C -1.889 173.486 175.900 -0.876 0.000 1.089 180 Y CA -1.726 55.968 58.100 -0.676 0.000 1.049 180 Y CB 1.540 39.864 38.460 -0.227 0.000 1.296 180 Y HN 0.699 nan 8.280 nan 0.000 0.470 181 K N 2.541 122.708 120.400 -0.387 0.000 2.471 181 K HA 0.741 5.061 4.320 -0.000 0.000 0.252 181 K C -1.752 174.918 176.600 0.116 0.000 0.938 181 K CA -0.762 55.383 56.287 -0.236 0.000 0.796 181 K CB 2.159 34.594 32.500 -0.108 0.000 1.161 181 K HN 0.918 nan 8.250 nan 0.000 0.425 182 V N -0.480 119.532 119.914 0.164 0.000 3.155 182 V HA 0.995 5.115 4.120 -0.000 0.000 0.313 182 V C -0.130 176.208 176.094 0.407 0.000 1.162 182 V CA -0.529 61.929 62.300 0.263 0.000 1.048 182 V CB 1.586 33.477 31.823 0.112 0.000 1.092 182 V HN 0.924 nan 8.190 nan 0.000 0.447 183 G N 0.382 109.298 108.800 0.194 0.000 2.576 183 G HA2 0.713 4.673 3.960 -0.000 0.000 0.290 183 G HA3 0.713 4.673 3.960 -0.000 0.000 0.290 183 G C -2.081 172.716 174.900 -0.172 0.000 1.442 183 G CA 0.145 45.197 45.100 -0.081 0.000 0.792 183 G HN 1.264 nan 8.290 nan 0.000 0.491 184 D N -1.552 118.710 120.400 -0.229 0.000 3.057 184 D HA 0.573 5.213 4.640 -0.000 0.000 0.328 184 D C -0.764 175.413 176.300 -0.204 0.000 1.317 184 D CA -0.707 53.206 54.000 -0.146 0.000 0.973 184 D CB 0.466 41.240 40.800 -0.042 0.000 1.424 184 D HN 0.491 nan 8.370 nan 0.000 0.569 185 L N 0.283 121.438 121.223 -0.113 0.000 2.317 185 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 185 L C 1.305 178.113 176.870 -0.104 0.000 1.024 185 L CA -1.047 53.721 54.840 -0.120 0.000 0.810 185 L CB 1.816 43.844 42.059 -0.052 0.000 1.240 185 L HN 0.719 nan 8.230 nan 0.000 0.427 186 A N 2.353 125.094 122.820 -0.132 0.000 2.178 186 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 186 A C 1.363 178.907 177.584 -0.067 0.000 1.157 186 A CA 1.247 53.223 52.037 -0.103 0.000 0.689 186 A CB -0.683 18.244 19.000 -0.121 0.000 0.787 186 A HN 1.164 nan 8.150 nan 0.000 0.465 187 G N -0.695 108.070 108.800 -0.059 0.000 2.669 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 187 G C 0.426 175.305 174.900 -0.036 0.000 1.247 187 G CA 0.271 45.348 45.100 -0.039 0.000 0.958 187 G HN 0.389 nan 8.290 nan 0.000 0.559 188 E N 1.155 121.336 120.200 -0.031 0.000 2.511 188 E HA 0.286 4.636 4.350 -0.000 0.000 0.196 188 E C 2.320 178.896 176.600 -0.040 0.000 1.066 188 E CA 0.774 57.156 56.400 -0.030 0.000 0.871 188 E CB 0.114 29.799 29.700 -0.025 0.000 0.863 188 E HN 0.283 nan 8.360 nan 0.000 0.520 189 S N 0.569 116.239 115.700 -0.051 0.000 2.436 189 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 189 S C 0.352 174.911 174.600 -0.070 0.000 1.014 189 S CA 0.314 58.478 58.200 -0.059 0.000 0.950 189 S CB -0.123 63.035 63.200 -0.070 0.000 0.784 189 S HN 0.429 nan 8.310 nan 0.000 0.504 190 N N 0.901 119.555 118.700 -0.076 0.000 2.783 190 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 190 N C -0.660 174.767 175.510 -0.138 0.000 1.089 190 N CA 0.259 53.256 53.050 -0.089 0.000 0.690 190 N CB -0.846 37.600 38.487 -0.068 0.000 0.991 190 N HN 0.494 nan 8.380 nan 0.000 0.552 191 Q N -0.487 119.216 119.800 -0.160 0.000 2.587 191 Q HA 0.773 5.113 4.340 -0.000 0.000 0.293 191 Q C -0.876 174.957 176.000 -0.279 0.000 1.083 191 Q CA -0.962 54.719 55.803 -0.203 0.000 0.792 191 Q CB 2.660 31.305 28.738 -0.155 0.000 1.484 191 Q HN 0.004 nan 8.270 nan 0.000 0.446 192 V N 1.274 120.986 119.914 -0.335 0.000 2.487 192 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 192 V C -0.718 175.048 176.094 -0.546 0.000 1.028 192 V CA -0.804 61.206 62.300 -0.484 0.000 0.860 192 V CB 1.584 33.047 31.823 -0.601 0.000 0.991 192 V HN 0.588 nan 8.190 nan 0.000 0.427 193 R N 3.449 123.611 120.500 -0.564 0.000 2.297 193 R HA 0.502 4.842 4.340 -0.000 0.000 0.308 193 R C -1.465 174.357 176.300 -0.795 0.000 1.029 193 R CA -0.279 55.465 56.100 -0.593 0.000 0.929 193 R CB 1.395 31.495 30.300 -0.333 0.000 1.046 193 R HN 0.636 nan 8.270 nan 0.000 0.461 194 W N 2.568 123.313 121.300 -0.923 0.000 2.736 194 W HA 0.448 5.107 4.660 -0.000 0.000 0.335 194 W C -0.846 174.973 176.519 -1.166 0.000 1.059 194 W CA -0.669 56.163 57.345 -0.855 0.000 1.226 194 W CB 1.414 30.267 29.460 -1.012 0.000 1.416 194 W HN 0.361 nan 8.180 nan 0.000 0.505 195 F N 3.039 122.926 119.950 -0.106 0.000 2.539 195 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 195 F C -0.440 175.233 175.800 -0.212 0.000 1.135 195 F CA -1.002 56.879 58.000 -0.199 0.000 0.915 195 F CB 1.007 39.876 39.000 -0.218 0.000 1.176 195 F HN -0.107 nan 8.300 nan 0.000 0.440 196 L N 4.411 125.612 121.223 -0.038 0.000 2.276 196 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 196 L C -0.474 176.247 176.870 -0.248 0.000 1.024 196 L CA -0.558 54.218 54.840 -0.106 0.000 0.826 196 L CB 0.730 42.929 42.059 0.234 0.000 1.211 196 L HN 0.540 nan 8.230 nan 0.000 0.422 197 N N 3.917 122.215 118.700 -0.671 0.000 2.527 197 N HA 0.231 4.971 4.740 -0.000 0.000 0.236 197 N C -0.757 174.453 175.510 -0.500 0.000 0.999 197 N CA -0.216 52.416 53.050 -0.697 0.000 0.935 197 N CB 2.212 39.882 38.487 -1.362 0.000 1.132 197 N HN 0.211 nan 8.380 nan 0.000 0.511 198 V N 2.953 122.724 119.914 -0.238 0.000 2.350 198 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 198 V C 0.848 176.704 176.094 -0.397 0.000 1.028 198 V CA -0.760 61.388 62.300 -0.254 0.000 0.860 198 V CB 0.675 32.292 31.823 -0.342 0.000 0.990 198 V HN 0.711 nan 8.190 nan 0.000 0.453 199 N N 3.469 121.708 118.700 -0.768 0.000 2.725 199 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 199 N C 0.438 175.785 175.510 -0.273 0.000 1.031 199 N CA 0.256 52.880 53.050 -0.710 0.000 0.720 199 N CB -0.690 37.468 38.487 -0.549 0.000 0.930 199 N HN 0.530 nan 8.380 nan 0.000 0.543 200 L N 0.046 121.154 121.223 -0.191 0.000 2.353 200 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 200 L C 1.719 178.625 176.870 0.060 0.000 1.133 200 L CA 1.482 56.277 54.840 -0.075 0.000 0.798 200 L CB -0.476 41.495 42.059 -0.146 0.000 0.922 200 L HN 0.467 nan 8.230 nan 0.000 0.445 201 N N -0.194 118.547 118.700 0.069 0.000 2.422 201 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 201 N C -0.153 175.412 175.510 0.092 0.000 1.080 201 N CA -0.107 53.007 53.050 0.107 0.000 0.893 201 N CB 0.135 38.696 38.487 0.123 0.000 0.973 201 N HN 0.146 nan 8.380 nan 0.000 0.456 202 K N 0.836 121.269 120.400 0.055 0.000 3.244 202 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 202 K C -0.818 175.874 176.600 0.154 0.000 1.016 202 K CA -0.048 56.296 56.287 0.095 0.000 0.754 202 K CB -1.748 30.824 32.500 0.120 0.000 1.326 202 K HN 0.140 nan 8.250 nan 0.000 0.465 203 S N 0.195 115.960 115.700 0.108 0.000 2.686 203 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 203 S C 0.211 174.694 174.600 -0.196 0.000 1.194 203 S CA -1.000 57.242 58.200 0.071 0.000 0.990 203 S CB 1.118 64.406 63.200 0.147 0.000 1.029 203 S HN 0.325 nan 8.310 nan 0.000 0.560 204 D N 0.404 120.599 120.400 -0.342 0.000 2.283 204 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 204 D C -0.666 175.497 176.300 -0.228 0.000 1.072 204 D CA -0.457 53.142 54.000 -0.668 0.000 0.929 204 D CB 1.171 41.667 40.800 -0.507 0.000 1.182 204 D HN 0.371 nan 8.370 nan 0.000 0.433 205 V N 0.095 119.904 119.914 -0.173 0.000 2.735 205 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 205 V C 0.791 176.869 176.094 -0.026 0.000 1.061 205 V CA -0.243 62.033 62.300 -0.039 0.000 0.913 205 V CB 1.158 33.015 31.823 0.057 0.000 1.005 205 V HN 0.706 nan 8.190 nan 0.000 0.428 206 T N -1.253 113.297 114.554 -0.006 0.000 3.023 206 T HA 0.385 4.735 4.350 -0.000 0.000 0.253 206 T C 0.380 175.094 174.700 0.025 0.000 1.038 206 T CA 0.147 62.251 62.100 0.007 0.000 0.962 206 T CB 0.121 68.990 68.868 0.001 0.000 1.018 206 T HN 0.722 nan 8.240 nan 0.000 0.521 207 E N 0.774 120.997 120.200 0.038 0.000 2.446 207 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 207 E C -1.266 175.391 176.600 0.095 0.000 0.955 207 E CA -0.693 55.740 56.400 0.055 0.000 0.842 207 E CB 1.348 31.069 29.700 0.034 0.000 1.504 207 E HN 0.124 nan 8.360 nan 0.000 0.438 208 D N 0.288 120.755 120.400 0.110 0.000 2.371 208 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 208 D C -0.155 176.232 176.300 0.145 0.000 1.218 208 D CA 0.105 54.196 54.000 0.151 0.000 0.945 208 D CB 0.547 41.442 40.800 0.158 0.000 1.137 208 D HN 0.192 nan 8.370 nan 0.000 0.464 209 I N 0.671 121.349 120.570 0.180 0.000 2.382 209 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 209 I C -0.478 175.742 176.117 0.172 0.000 1.002 209 I CA -0.506 60.919 61.300 0.208 0.000 1.135 209 I CB 1.366 39.515 38.000 0.249 0.000 1.288 209 I HN 0.051 nan 8.210 nan 0.000 0.448 210 S N 7.374 123.133 115.700 0.098 0.000 2.437 210 S HA 0.690 5.160 4.470 -0.000 0.000 0.305 210 S C -0.363 174.233 174.600 -0.007 0.000 1.109 210 S CA -0.612 57.607 58.200 0.033 0.000 1.099 210 S CB 1.416 64.623 63.200 0.011 0.000 1.004 210 S HN 0.382 nan 8.310 nan 0.000 0.475 211 I N 2.172 122.718 120.570 -0.040 0.000 2.466 211 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 211 I C -0.264 175.780 176.117 -0.122 0.000 1.026 211 I CA -0.840 60.404 61.300 -0.093 0.000 1.078 211 I CB 1.828 39.761 38.000 -0.112 0.000 1.249 211 I HN 0.732 nan 8.210 nan 0.000 0.429 212 A N 5.171 127.923 122.820 -0.112 0.000 2.256 212 A HA 0.455 4.775 4.320 -0.000 0.000 0.317 212 A C -0.904 176.546 177.584 -0.224 0.000 1.318 212 A CA -0.462 51.478 52.037 -0.161 0.000 0.894 212 A CB 0.521 19.463 19.000 -0.095 0.000 1.165 212 A HN 0.671 nan 8.150 nan 0.000 0.525 213 D N 2.221 122.336 120.400 -0.476 0.000 2.278 213 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 213 D C -0.693 175.370 176.300 -0.394 0.000 1.052 213 D CA -0.334 53.333 54.000 -0.555 0.000 0.834 213 D CB 0.951 41.008 40.800 -1.238 0.000 1.194 213 D HN 0.373 nan 8.370 nan 0.000 0.481 214 R N 3.261 123.637 120.500 -0.208 0.000 2.422 214 R HA 0.202 4.541 4.340 -0.000 0.000 0.307 214 R C -0.075 176.184 176.300 -0.070 0.000 1.004 214 R CA -0.595 55.443 56.100 -0.104 0.000 0.882 214 R CB 1.384 31.642 30.300 -0.070 0.000 1.164 214 R HN 0.537 nan 8.270 nan 0.000 0.489 215 Q N 0.798 120.588 119.800 -0.017 0.000 2.373 215 Q HA 0.336 4.676 4.340 -0.000 0.000 0.255 215 Q C 0.453 176.486 176.000 0.054 0.000 0.980 215 Q CA 0.013 55.824 55.803 0.013 0.000 0.882 215 Q CB 0.946 29.747 28.738 0.105 0.000 1.249 215 Q HN 0.735 nan 8.270 nan 0.000 0.438 216 G N 1.160 110.012 108.800 0.087 0.000 2.588 216 G HA2 0.219 4.178 3.960 -0.000 0.000 0.278 216 G HA3 0.219 4.178 3.960 -0.000 0.000 0.278 216 G C -0.447 174.550 174.900 0.161 0.000 1.307 216 G CA -0.113 45.063 45.100 0.127 0.000 1.016 216 G HN 0.768 nan 8.290 nan 0.000 0.503 217 S N -1.936 113.861 115.700 0.161 0.000 2.608 217 S HA 0.475 4.945 4.470 -0.000 0.000 0.261 217 S C 1.367 176.103 174.600 0.226 0.000 1.314 217 S CA 0.529 58.827 58.200 0.163 0.000 0.992 217 S CB 1.056 64.336 63.200 0.134 0.000 0.935 217 S HN 2.387 nan 8.310 nan 0.000 0.564 218 G N 0.284 109.198 108.800 0.190 0.000 2.179 218 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 218 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 218 G C -0.188 174.788 174.900 0.127 0.000 0.977 218 G CA 0.493 45.720 45.100 0.212 0.000 0.641 218 G HN 0.890 nan 8.290 nan 0.000 0.533 219 Q N -0.865 119.002 119.800 0.112 0.000 2.399 219 Q HA 0.705 5.045 4.340 -0.000 0.000 0.276 219 Q C -0.810 175.231 176.000 0.070 0.000 1.098 219 Q CA -0.900 54.935 55.803 0.054 0.000 0.827 219 Q CB 1.614 30.423 28.738 0.118 0.000 1.386 219 Q HN 0.073 nan 8.270 nan 0.000 0.443 220 Q N 1.891 121.720 119.800 0.047 0.000 2.401 220 Q HA 0.268 4.608 4.340 -0.000 0.000 0.260 220 Q C -1.287 174.759 176.000 0.076 0.000 1.034 220 Q CA -0.729 55.105 55.803 0.051 0.000 0.737 220 Q CB 1.440 30.188 28.738 0.016 0.000 1.227 220 Q HN 0.531 nan 8.270 nan 0.000 0.488 221 L N 3.942 125.234 121.223 0.116 0.000 2.584 221 L HA -0.021 4.319 4.340 -0.000 0.000 0.272 221 L C -0.156 176.769 176.870 0.092 0.000 1.195 221 L CA 0.994 55.926 54.840 0.154 0.000 0.920 221 L CB 0.049 42.232 42.059 0.206 0.000 1.173 221 L HN 0.436 nan 8.230 nan 0.000 0.489 222 N N 5.656 124.419 118.700 0.104 0.000 2.868 222 N HA 0.075 4.815 4.740 -0.000 0.000 0.252 222 N C 0.497 176.081 175.510 0.124 0.000 1.130 222 N CA -0.357 52.728 53.050 0.059 0.000 1.026 222 N CB 0.381 38.886 38.487 0.030 0.000 1.335 222 N HN 0.617 nan 8.380 nan 0.000 0.516 223 K N 0.897 121.307 120.400 0.017 0.000 2.242 223 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 223 K C 0.953 177.608 176.600 0.091 0.000 1.045 223 K CA 1.230 57.455 56.287 -0.103 0.000 0.930 223 K CB 0.104 32.231 32.500 -0.622 0.000 0.726 223 K HN 0.516 nan 8.250 nan 0.000 0.462 224 E N 0.527 120.781 120.200 0.090 0.000 2.496 224 E HA 0.014 4.364 4.350 -0.000 0.000 0.200 224 E C 0.158 176.848 176.600 0.150 0.000 1.016 224 E CA -0.177 56.294 56.400 0.118 0.000 0.962 224 E CB 0.526 30.250 29.700 0.039 0.000 1.071 224 E HN 0.200 nan 8.360 nan 0.000 0.457 225 S N -0.525 115.284 115.700 0.182 0.000 2.575 225 S HA 0.235 4.704 4.470 -0.000 0.000 0.237 225 S C 0.008 174.611 174.600 0.005 0.000 0.975 225 S CA -0.673 57.559 58.200 0.054 0.000 0.960 225 S CB -0.210 62.970 63.200 -0.034 0.000 0.822 225 S HN 0.017 nan 8.310 nan 0.000 0.472 226 F N 3.665 123.616 119.950 0.002 0.000 2.438 226 F HA 0.509 5.036 4.527 -0.000 0.000 0.356 226 F C 1.124 176.918 175.800 -0.010 0.000 1.099 226 F CA -0.157 57.810 58.000 -0.055 0.000 1.185 226 F CB 1.140 40.088 39.000 -0.087 0.000 1.115 226 F HN 0.201 nan 8.300 nan 0.000 0.526 227 T N 0.471 115.000 114.554 -0.043 0.000 2.900 227 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 227 T C -1.113 173.480 174.700 -0.178 0.000 1.044 227 T CA -0.809 61.331 62.100 0.067 0.000 0.995 227 T CB 1.289 70.197 68.868 0.067 0.000 1.072 227 T HN 0.139 nan 8.240 nan 0.000 0.473 228 F N 1.322 121.322 119.950 0.084 0.000 2.493 228 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 228 F C 0.065 175.913 175.800 0.079 0.000 1.126 228 F CA -1.114 56.932 58.000 0.076 0.000 0.937 228 F CB 1.857 40.887 39.000 0.050 0.000 1.146 228 F HN 0.599 nan 8.300 nan 0.000 0.442 229 D N 4.728 125.224 120.400 0.160 0.000 2.412 229 D HA 0.383 5.023 4.640 -0.000 0.000 0.224 229 D C -0.646 175.592 176.300 -0.104 0.000 1.093 229 D CA -0.070 53.929 54.000 -0.003 0.000 0.850 229 D CB 0.595 41.422 40.800 0.046 0.000 1.046 229 D HN 0.402 nan 8.370 nan 0.000 0.507 230 I N 3.351 123.787 120.570 -0.224 0.000 2.339 230 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 230 I C -0.280 175.612 176.117 -0.375 0.000 0.994 230 I CA -0.850 60.219 61.300 -0.386 0.000 1.191 230 I CB 1.893 39.641 38.000 -0.419 0.000 1.343 230 I HN -0.006 nan 8.210 nan 0.000 0.458 231 V N 5.843 125.525 119.914 -0.386 0.000 2.709 231 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 231 V C -0.690 175.288 176.094 -0.193 0.000 1.062 231 V CA -0.580 61.571 62.300 -0.247 0.000 0.901 231 V CB 1.939 33.651 31.823 -0.185 0.000 1.003 231 V HN 1.012 nan 8.190 nan 0.000 0.425 232 N N 1.001 119.637 118.700 -0.107 0.000 3.364 232 N HA 0.355 5.095 4.740 -0.000 0.000 0.294 232 N C 0.132 175.628 175.510 -0.024 0.000 1.562 232 N CA -0.738 52.289 53.050 -0.039 0.000 0.862 232 N CB 0.574 39.059 38.487 -0.003 0.000 1.691 232 N HN 0.218 nan 8.380 nan 0.000 0.572 233 D N -0.058 120.335 120.400 -0.011 0.000 2.084 233 D HA -0.175 4.464 4.640 -0.000 0.000 0.194 233 D C 1.341 177.633 176.300 -0.014 0.000 0.990 233 D CA 1.491 55.480 54.000 -0.018 0.000 0.826 233 D CB -0.096 40.684 40.800 -0.035 0.000 0.971 233 D HN 0.643 nan 8.370 nan 0.000 0.453 234 K N 0.699 121.095 120.400 -0.007 0.000 2.044 234 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 234 K C 1.024 177.624 176.600 -0.000 0.000 1.049 234 K CA 1.445 57.733 56.287 0.001 0.000 0.927 234 K CB 0.292 32.802 32.500 0.016 0.000 0.713 234 K HN 0.382 nan 8.250 nan 0.000 0.443 235 E N -2.316 117.877 120.200 -0.011 0.000 2.238 235 E HA 0.156 4.506 4.350 -0.000 0.000 0.252 235 E C -1.450 175.109 176.600 -0.067 0.000 1.317 235 E CA -1.007 55.380 56.400 -0.022 0.000 0.921 235 E CB 1.127 30.827 29.700 -0.000 0.000 1.626 235 E HN -0.111 nan 8.360 nan 0.000 0.488 236 T N 0.751 115.249 114.554 -0.093 0.000 2.949 236 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 236 T C -1.216 173.315 174.700 -0.281 0.000 0.988 236 T CA -0.742 61.226 62.100 -0.219 0.000 0.993 236 T CB 1.155 69.890 68.868 -0.221 0.000 0.984 236 T HN 0.299 nan 8.240 nan 0.000 0.442 237 K N 2.237 122.441 120.400 -0.326 0.000 2.207 237 K HA 0.607 4.927 4.320 -0.000 0.000 0.255 237 K C -1.428 174.956 176.600 -0.360 0.000 0.941 237 K CA -0.856 55.303 56.287 -0.212 0.000 0.825 237 K CB 1.722 34.205 32.500 -0.029 0.000 1.119 237 K HN 0.485 nan 8.250 nan 0.000 0.430 238 Y N 3.256 123.610 120.300 0.091 0.000 2.363 238 Y HA 0.419 4.969 4.550 -0.000 0.000 0.325 238 Y C -0.044 175.937 175.900 0.135 0.000 0.984 238 Y CA -0.949 57.213 58.100 0.103 0.000 1.248 238 Y CB 0.753 39.256 38.460 0.071 0.000 1.116 238 Y HN 0.450 nan 8.280 nan 0.000 0.470 239 I N -0.915 119.833 120.570 0.296 0.000 3.174 239 I HA 0.839 5.008 4.170 -0.000 0.000 0.313 239 I C -0.300 176.017 176.117 0.333 0.000 1.155 239 I CA -1.215 60.252 61.300 0.278 0.000 0.977 239 I CB 2.333 40.489 38.000 0.260 0.000 1.248 239 I HN 0.410 nan 8.210 nan 0.000 0.453 240 S N 2.247 118.113 115.700 0.277 0.000 2.655 240 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 240 S C 0.795 175.594 174.600 0.332 0.000 1.240 240 S CA -0.570 57.807 58.200 0.295 0.000 0.986 240 S CB 1.508 64.828 63.200 0.200 0.000 0.985 240 S HN 0.826 nan 8.310 nan 0.000 0.562 241 L N 1.289 122.725 121.223 0.354 0.000 2.046 241 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 241 L C 2.598 179.561 176.870 0.155 0.000 1.077 241 L CA 2.405 57.405 54.840 0.267 0.000 0.747 241 L CB -1.707 40.497 42.059 0.242 0.000 0.896 241 L HN 0.922 nan 8.230 nan 0.000 0.432 242 A N -0.479 122.426 122.820 0.142 0.000 1.883 242 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 242 A C 2.155 179.798 177.584 0.099 0.000 1.186 242 A CA 2.075 54.172 52.037 0.101 0.000 0.624 242 A CB -0.749 18.303 19.000 0.087 0.000 0.822 242 A HN 0.649 nan 8.150 nan 0.000 0.444 243 E N -1.582 118.695 120.200 0.129 0.000 2.150 243 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 243 E C 1.715 178.404 176.600 0.148 0.000 0.985 243 E CA 1.014 57.491 56.400 0.128 0.000 0.814 243 E CB -0.266 29.527 29.700 0.155 0.000 0.752 243 E HN 0.691 nan 8.360 nan 0.000 0.466 244 F N 2.333 122.256 119.950 -0.045 0.000 2.095 244 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 244 F C 1.919 177.682 175.800 -0.063 0.000 1.104 244 F CA 1.685 59.601 58.000 -0.139 0.000 1.232 244 F CB 0.085 38.652 39.000 -0.722 0.000 0.987 244 F HN -0.088 nan 8.300 nan 0.000 0.475 245 E N -0.601 119.572 120.200 -0.044 0.000 2.112 245 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 245 E C 1.981 178.532 176.600 -0.082 0.000 0.979 245 E CA 0.949 57.284 56.400 -0.109 0.000 0.814 245 E CB -0.231 29.459 29.700 -0.016 0.000 0.762 245 E HN 0.580 nan 8.360 nan 0.000 0.460 246 Q N 0.234 120.013 119.800 -0.035 0.000 2.515 246 Q HA -0.055 4.285 4.340 -0.000 0.000 0.212 246 Q C 1.154 177.116 176.000 -0.064 0.000 0.970 246 Q CA 0.558 56.342 55.803 -0.031 0.000 0.941 246 Q CB 0.266 29.005 28.738 0.001 0.000 0.998 246 Q HN 0.259 nan 8.270 nan 0.000 0.518 247 Q N -1.107 118.625 119.800 -0.112 0.000 2.189 247 Q HA 0.166 4.506 4.340 -0.000 0.000 0.223 247 Q C 0.332 176.119 176.000 -0.356 0.000 0.828 247 Q CA 0.171 55.850 55.803 -0.206 0.000 0.967 247 Q CB 1.352 29.986 28.738 -0.174 0.000 1.139 247 Q HN 0.421 nan 8.270 nan 0.000 0.497 248 G N 0.889 109.538 108.800 -0.252 0.000 2.295 248 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 248 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 248 G C 0.060 174.855 174.900 -0.175 0.000 1.055 248 G CA 0.386 45.389 45.100 -0.161 0.000 0.922 248 G HN 0.494 nan 8.290 nan 0.000 0.503 249 Y N -0.373 119.660 120.300 -0.445 0.000 2.503 249 Y HA 0.402 4.952 4.550 -0.000 0.000 0.278 249 Y C 1.984 177.409 175.900 -0.791 0.000 1.111 249 Y CA 1.106 58.882 58.100 -0.541 0.000 1.270 249 Y CB 0.771 38.709 38.460 -0.869 0.000 1.063 249 Y HN 0.804 nan 8.280 nan 0.000 0.548 250 G N -0.533 107.715 108.800 -0.919 0.000 2.333 250 G HA2 0.282 4.242 3.960 -0.000 0.000 0.288 250 G HA3 0.282 4.242 3.960 -0.000 0.000 0.288 250 G C -2.001 172.554 174.900 -0.574 0.000 1.286 250 G CA -0.961 43.478 45.100 -1.103 0.000 0.865 250 G HN -0.115 nan 8.290 nan 0.000 0.506 251 K N -1.044 119.107 120.400 -0.414 0.000 2.509 251 K HA 0.798 5.118 4.320 -0.000 0.000 0.266 251 K C -1.743 174.736 176.600 -0.200 0.000 0.987 251 K CA -0.951 55.225 56.287 -0.185 0.000 0.868 251 K CB 2.640 35.073 32.500 -0.112 0.000 1.421 251 K HN 0.724 nan 8.250 nan 0.000 0.444 252 I N 1.530 121.972 120.570 -0.213 0.000 2.569 252 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 252 I C -1.723 174.170 176.117 -0.372 0.000 1.088 252 I CA -0.561 60.536 61.300 -0.340 0.000 1.047 252 I CB 1.847 39.527 38.000 -0.534 0.000 1.237 252 I HN 0.581 nan 8.210 nan 0.000 0.421 253 D N 7.246 127.450 120.400 -0.328 0.000 2.375 253 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 253 D C -1.043 175.093 176.300 -0.273 0.000 1.061 253 D CA 0.016 53.884 54.000 -0.221 0.000 0.834 253 D CB 1.817 42.562 40.800 -0.090 0.000 1.247 253 D HN 0.284 nan 8.370 nan 0.000 0.489 254 F N 2.052 121.983 119.950 -0.033 0.000 2.499 254 F HA 0.045 4.572 4.527 -0.000 0.000 0.353 254 F C 1.878 177.686 175.800 0.013 0.000 1.196 254 F CA -0.578 57.420 58.000 -0.004 0.000 1.244 254 F CB 0.387 39.354 39.000 -0.055 0.000 1.577 254 F HN 0.161 nan 8.300 nan 0.000 0.614 255 V N 0.449 120.441 119.914 0.130 0.000 2.277 255 V HA -0.319 3.801 4.120 -0.000 0.000 0.255 255 V C 1.453 177.607 176.094 0.100 0.000 1.074 255 V CA 2.467 64.816 62.300 0.081 0.000 1.058 255 V CB -1.120 30.727 31.823 0.040 0.000 0.656 255 V HN 0.843 nan 8.190 nan 0.000 0.449 256 T N -4.866 109.771 114.554 0.138 0.000 2.565 256 T HA 0.225 4.575 4.350 -0.000 0.000 0.253 256 T C 0.377 175.157 174.700 0.134 0.000 0.868 256 T CA 0.086 62.251 62.100 0.109 0.000 1.213 256 T CB 1.254 70.171 68.868 0.081 0.000 1.518 256 T HN 0.083 nan 8.240 nan 0.000 0.474 257 D N 0.277 120.734 120.400 0.095 0.000 2.360 257 D HA 0.236 4.876 4.640 -0.000 0.000 0.210 257 D C 0.459 176.834 176.300 0.125 0.000 1.047 257 D CA 0.327 54.370 54.000 0.071 0.000 0.854 257 D CB 0.160 40.978 40.800 0.030 0.000 0.936 257 D HN 0.514 nan 8.370 nan 0.000 0.514 258 N N 0.364 119.157 118.700 0.155 0.000 2.307 258 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 258 N C -1.167 174.460 175.510 0.195 0.000 1.322 258 N CA -0.213 52.945 53.050 0.180 0.000 0.861 258 N CB 1.264 39.828 38.487 0.129 0.000 1.303 258 N HN -0.129 nan 8.380 nan 0.000 0.498 259 D N 0.796 121.331 120.400 0.226 0.000 2.934 259 D HA 0.360 5.000 4.640 -0.000 0.000 0.230 259 D C -1.077 175.360 176.300 0.229 0.000 1.204 259 D CA -0.252 53.835 54.000 0.146 0.000 0.873 259 D CB 1.683 42.517 40.800 0.057 0.000 1.645 259 D HN 0.052 nan 8.370 nan 0.000 0.502 260 F N -0.757 119.149 119.950 -0.074 0.000 2.662 260 F HA 0.615 5.142 4.527 -0.000 0.000 0.312 260 F C -1.279 174.403 175.800 -0.197 0.000 1.113 260 F CA -0.994 56.871 58.000 -0.225 0.000 0.951 260 F CB 1.508 40.213 39.000 -0.492 0.000 1.344 260 F HN -0.092 nan 8.300 nan 0.000 0.462 261 N N 2.024 120.673 118.700 -0.084 0.000 2.354 261 N HA 0.522 5.262 4.740 -0.000 0.000 0.287 261 N C -2.049 173.413 175.510 -0.079 0.000 1.016 261 N CA -0.407 52.567 53.050 -0.127 0.000 0.871 261 N CB 2.502 40.927 38.487 -0.102 0.000 1.299 261 N HN 0.737 nan 8.380 nan 0.000 0.482 262 L N 1.898 123.077 121.223 -0.074 0.000 2.333 262 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 262 L C -0.283 176.466 176.870 -0.201 0.000 1.004 262 L CA -0.458 54.307 54.840 -0.124 0.000 0.820 262 L CB 0.951 43.008 42.059 -0.003 0.000 1.247 262 L HN 0.505 nan 8.230 nan 0.000 0.416 263 R N 4.414 124.720 120.500 -0.325 0.000 2.534 263 R HA 0.561 4.901 4.340 -0.000 0.000 0.301 263 R C -1.811 174.173 176.300 -0.526 0.000 0.961 263 R CA -0.499 55.422 56.100 -0.300 0.000 0.871 263 R CB 1.036 31.195 30.300 -0.235 0.000 1.170 263 R HN 0.538 nan 8.270 nan 0.000 0.446 264 F N 3.853 123.672 119.950 -0.219 0.000 2.427 264 F HA 0.367 4.894 4.527 -0.000 0.000 0.346 264 F C -0.427 175.255 175.800 -0.197 0.000 1.120 264 F CA -0.747 57.092 58.000 -0.268 0.000 1.033 264 F CB 0.996 39.802 39.000 -0.323 0.000 1.126 264 F HN 0.383 nan 8.300 nan 0.000 0.462 265 Y N 3.363 123.727 120.300 0.106 0.000 2.442 265 Y HA 0.127 4.677 4.550 -0.000 0.000 0.330 265 Y C 1.827 177.796 175.900 0.115 0.000 1.129 265 Y CA -0.582 57.560 58.100 0.070 0.000 1.365 265 Y CB 0.317 38.779 38.460 0.002 0.000 1.233 265 Y HN 0.551 nan 8.280 nan 0.000 0.529 266 R N 1.636 122.296 120.500 0.267 0.000 2.134 266 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 266 R C 0.896 177.295 176.300 0.166 0.000 1.143 266 R CA 2.379 58.587 56.100 0.179 0.000 0.957 266 R CB -0.185 30.189 30.300 0.123 0.000 0.867 266 R HN 0.812 nan 8.270 nan 0.000 0.441 267 D N 0.472 120.965 120.400 0.154 0.000 2.117 267 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 267 D C 1.069 177.484 176.300 0.193 0.000 0.987 267 D CA 1.370 55.453 54.000 0.139 0.000 0.829 267 D CB -0.024 40.829 40.800 0.088 0.000 0.961 267 D HN 0.351 nan 8.370 nan 0.000 0.460 268 K N 0.033 120.583 120.400 0.251 0.000 2.500 268 K HA 0.344 4.664 4.320 -0.000 0.000 0.206 268 K C 0.807 177.735 176.600 0.546 0.000 1.034 268 K CA -0.122 56.382 56.287 0.360 0.000 1.179 268 K CB 1.010 33.710 32.500 0.333 0.000 0.884 268 K HN -0.043 nan 8.250 nan 0.000 0.493 269 A N 1.108 124.181 122.820 0.422 0.000 2.431 269 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 269 A C 0.284 178.034 177.584 0.277 0.000 1.230 269 A CA -0.331 51.996 52.037 0.484 0.000 0.928 269 A CB 0.241 19.416 19.000 0.293 0.000 1.006 269 A HN 0.139 nan 8.150 nan 0.000 0.520 270 R N -0.342 120.262 120.500 0.173 0.000 2.370 270 R HA 0.357 4.697 4.340 -0.000 0.000 0.309 270 R C -0.621 175.727 176.300 0.080 0.000 1.059 270 R CA -0.271 55.783 56.100 -0.078 0.000 0.981 270 R CB -0.389 29.895 30.300 -0.026 0.000 0.972 270 R HN 0.336 nan 8.270 nan 0.000 0.437 271 F N -0.844 119.173 119.950 0.112 0.000 3.084 271 F HA -0.281 4.246 4.527 -0.000 0.000 0.286 271 F C -0.042 175.765 175.800 0.011 0.000 0.855 271 F CA 0.665 58.702 58.000 0.062 0.000 1.091 271 F CB -2.023 37.006 39.000 0.050 0.000 1.177 271 F HN 0.452 nan 8.300 nan 0.000 0.542 272 T N 0.068 114.687 114.554 0.109 0.000 2.824 272 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 272 T C -0.029 174.523 174.700 -0.248 0.000 0.993 272 T CA -0.292 61.744 62.100 -0.106 0.000 0.967 272 T CB 1.969 70.743 68.868 -0.157 0.000 0.960 272 T HN 0.263 nan 8.240 nan 0.000 0.441 273 S N 2.125 117.607 115.700 -0.364 0.000 2.525 273 S HA 0.817 5.287 4.470 -0.000 0.000 0.290 273 S C -0.968 173.327 174.600 -0.509 0.000 1.152 273 S CA -0.829 57.192 58.200 -0.299 0.000 1.072 273 S CB 0.562 63.648 63.200 -0.189 0.000 1.027 273 S HN 0.513 nan 8.310 nan 0.000 0.500 274 F N 1.005 120.834 119.950 -0.203 0.000 2.518 274 F HA 0.540 5.067 4.527 -0.000 0.000 0.323 274 F C -0.246 175.481 175.800 -0.121 0.000 1.129 274 F CA -0.924 57.010 58.000 -0.110 0.000 0.920 274 F CB 1.549 40.488 39.000 -0.101 0.000 1.160 274 F HN 0.435 nan 8.300 nan 0.000 0.440 275 I N 4.547 125.160 120.570 0.072 0.000 2.390 275 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 275 I C -0.829 175.276 176.117 -0.020 0.000 1.016 275 I CA -0.892 60.400 61.300 -0.013 0.000 1.151 275 I CB 1.438 39.414 38.000 -0.039 0.000 1.293 275 I HN 0.237 nan 8.210 nan 0.000 0.458 276 V N 7.290 127.166 119.914 -0.064 0.000 2.432 276 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 276 V C 0.387 176.334 176.094 -0.245 0.000 1.046 276 V CA -0.482 61.654 62.300 -0.273 0.000 0.945 276 V CB 0.591 32.302 31.823 -0.186 0.000 0.992 276 V HN 0.660 nan 8.190 nan 0.000 0.471 277 R N 4.793 125.090 120.500 -0.338 0.000 2.445 277 R HA 0.733 5.073 4.340 -0.000 0.000 0.308 277 R C -1.155 174.866 176.300 -0.465 0.000 0.961 277 R CA -0.601 55.224 56.100 -0.459 0.000 0.862 277 R CB 1.939 32.059 30.300 -0.300 0.000 1.144 277 R HN 0.832 nan 8.270 nan 0.000 0.447 278 Y N -1.933 117.947 120.300 -0.700 0.000 2.677 278 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 278 Y C -1.251 174.333 175.900 -0.527 0.000 1.196 278 Y CA -1.202 56.420 58.100 -0.796 0.000 1.059 278 Y CB 1.191 38.651 38.460 -1.667 0.000 1.315 278 Y HN 0.612 nan 8.280 nan 0.000 0.455 279 T N -0.776 113.677 114.554 -0.168 0.000 2.916 279 T HA 0.872 5.222 4.350 -0.000 0.000 0.292 279 T C -0.907 173.838 174.700 0.075 0.000 1.064 279 T CA -0.872 61.158 62.100 -0.118 0.000 1.011 279 T CB 1.761 70.531 68.868 -0.163 0.000 1.152 279 T HN 0.771 nan 8.240 nan 0.000 0.510 280 S N 0.864 116.588 115.700 0.040 0.000 2.548 280 S HA 0.753 5.223 4.470 -0.000 0.000 0.286 280 S C -0.400 174.163 174.600 -0.063 0.000 1.098 280 S CA -0.963 57.282 58.200 0.074 0.000 0.930 280 S CB 1.853 65.183 63.200 0.217 0.000 1.070 280 S HN 1.071 nan 8.310 nan 0.000 0.480 281 T N 0.219 114.739 114.554 -0.057 0.000 2.829 281 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 281 T C 0.056 174.672 174.700 -0.139 0.000 0.990 281 T CA -0.653 61.385 62.100 -0.103 0.000 1.028 281 T CB 0.221 69.052 68.868 -0.062 0.000 0.951 281 T HN 0.476 nan 8.240 nan 0.000 0.460 282 I N 4.013 124.460 120.570 -0.205 0.000 2.452 282 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 282 I C 1.547 177.611 176.117 -0.090 0.000 1.079 282 I CA -0.531 60.633 61.300 -0.225 0.000 1.387 282 I CB 0.593 38.428 38.000 -0.275 0.000 1.404 282 I HN 0.862 nan 8.210 nan 0.000 0.522 283 T N 1.055 115.587 114.554 -0.036 0.000 2.810 283 T HA 0.133 4.482 4.350 -0.000 0.000 0.277 283 T C 1.002 175.696 174.700 -0.010 0.000 0.973 283 T CA -0.548 61.549 62.100 -0.006 0.000 0.949 283 T CB 1.470 70.354 68.868 0.026 0.000 1.075 283 T HN 0.666 nan 8.240 nan 0.000 0.537 284 E N 1.000 121.200 120.200 0.000 0.000 2.038 284 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 284 E C 2.219 178.813 176.600 -0.009 0.000 1.000 284 E CA 1.992 58.386 56.400 -0.010 0.000 0.803 284 E CB -1.079 28.649 29.700 0.047 0.000 0.750 284 E HN 0.784 nan 8.360 nan 0.000 0.448 285 A N 0.052 122.925 122.820 0.088 0.000 2.070 285 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 285 A C 2.331 180.011 177.584 0.160 0.000 1.159 285 A CA 1.577 53.718 52.037 0.173 0.000 0.656 285 A CB -1.081 18.005 19.000 0.143 0.000 0.800 285 A HN 0.440 nan 8.150 nan 0.000 0.453 286 G N 0.182 109.052 108.800 0.118 0.000 2.404 286 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.213 286 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.213 286 G C 1.499 176.543 174.900 0.240 0.000 1.189 286 G CA 0.807 46.055 45.100 0.246 0.000 0.796 286 G HN 0.744 nan 8.290 nan 0.000 0.532 287 Q N -0.160 119.671 119.800 0.052 0.000 2.404 287 Q HA -0.243 4.097 4.340 -0.000 0.000 0.214 287 Q C 1.824 177.805 176.000 -0.032 0.000 0.992 287 Q CA 1.818 57.618 55.803 -0.005 0.000 0.899 287 Q CB -0.554 28.079 28.738 -0.176 0.000 0.921 287 Q HN 0.541 nan 8.270 nan 0.000 0.453 288 H N 0.348 119.529 119.070 0.185 0.000 2.525 288 H HA 0.164 4.720 4.556 -0.000 0.000 0.275 288 H C 0.290 175.754 175.328 0.228 0.000 0.984 288 H CA 0.327 56.498 56.048 0.204 0.000 1.264 288 H CB 0.050 29.899 29.762 0.145 0.000 1.432 288 H HN 0.462 nan 8.280 nan 0.000 0.549 289 Q N -0.013 119.897 119.800 0.184 0.000 2.432 289 Q HA 0.242 4.582 4.340 -0.000 0.000 0.264 289 Q C 1.191 177.114 176.000 -0.128 0.000 1.035 289 Q CA 0.145 55.971 55.803 0.039 0.000 0.908 289 Q CB 1.031 29.723 28.738 -0.078 0.000 1.280 289 Q HN 0.227 nan 8.270 nan 0.000 0.455 290 A N 1.799 124.596 122.820 -0.039 0.000 1.897 290 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 290 A C 0.949 178.282 177.584 -0.418 0.000 1.181 290 A CA 1.668 53.631 52.037 -0.123 0.000 0.620 290 A CB -0.052 19.020 19.000 0.119 0.000 0.821 290 A HN 0.791 nan 8.150 nan 0.000 0.443 291 T N -4.535 109.793 114.554 -0.377 0.000 2.883 291 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 291 T C -0.806 173.619 174.700 -0.459 0.000 1.117 291 T CA -0.734 61.124 62.100 -0.402 0.000 1.006 291 T CB 1.333 70.130 68.868 -0.117 0.000 1.191 291 T HN 0.082 nan 8.240 nan 0.000 0.508 292 F N 0.298 120.292 119.950 0.073 0.000 2.508 292 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 292 F C 0.572 176.554 175.800 0.304 0.000 1.090 292 F CA -0.878 57.218 58.000 0.160 0.000 0.945 292 F CB 2.212 41.283 39.000 0.119 0.000 1.156 292 F HN 0.628 nan 8.300 nan 0.000 0.463 293 E N 1.068 121.582 120.200 0.523 0.000 2.392 293 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 293 E C -1.563 175.159 176.600 0.204 0.000 0.924 293 E CA -1.345 55.303 56.400 0.413 0.000 0.784 293 E CB 3.138 32.969 29.700 0.218 0.000 1.292 293 E HN 0.592 nan 8.360 nan 0.000 0.447 294 N N 0.043 118.688 118.700 -0.091 0.000 2.455 294 N HA 0.249 4.989 4.740 -0.000 0.000 0.285 294 N C -1.795 173.608 175.510 -0.179 0.000 1.080 294 N CA -0.181 52.645 53.050 -0.373 0.000 0.932 294 N CB 1.372 39.118 38.487 -1.234 0.000 1.610 294 N HN 0.284 nan 8.380 nan 0.000 0.493 295 S N 1.645 117.279 115.700 -0.110 0.000 2.578 295 S HA 0.606 5.076 4.470 -0.000 0.000 0.301 295 S C -1.373 173.200 174.600 -0.044 0.000 1.091 295 S CA -0.517 57.627 58.200 -0.093 0.000 1.032 295 S CB 0.924 64.065 63.200 -0.100 0.000 1.064 295 S HN 0.550 nan 8.310 nan 0.000 0.508 296 Y N -0.874 119.416 120.300 -0.017 0.000 2.588 296 Y HA 0.756 5.306 4.550 -0.000 0.000 0.343 296 Y C -1.549 174.350 175.900 -0.002 0.000 1.065 296 Y CA -1.246 56.841 58.100 -0.022 0.000 1.038 296 Y CB 1.314 39.829 38.460 0.092 0.000 1.297 296 Y HN 0.505 nan 8.280 nan 0.000 0.467 297 D N 2.900 123.389 120.400 0.147 0.000 2.620 297 D HA 0.402 5.042 4.640 -0.000 0.000 0.252 297 D C -1.602 174.774 176.300 0.128 0.000 1.207 297 D CA -0.135 53.916 54.000 0.086 0.000 0.884 297 D CB 1.939 42.732 40.800 -0.011 0.000 1.262 297 D HN 0.814 nan 8.370 nan 0.000 0.552 298 I N 3.120 123.796 120.570 0.177 0.000 2.530 298 I HA 0.372 4.542 4.170 -0.000 0.000 0.297 298 I C -1.061 175.087 176.117 0.052 0.000 1.011 298 I CA -0.698 60.634 61.300 0.053 0.000 1.107 298 I CB 1.461 39.389 38.000 -0.119 0.000 1.285 298 I HN 0.203 nan 8.210 nan 0.000 0.436 299 N N 6.953 125.671 118.700 0.030 0.000 2.346 299 N HA 0.474 5.213 4.740 -0.000 0.000 0.289 299 N C -1.802 173.737 175.510 0.049 0.000 1.027 299 N CA -0.245 52.781 53.050 -0.040 0.000 0.864 299 N CB 2.109 40.573 38.487 -0.039 0.000 1.370 299 N HN 0.518 nan 8.380 nan 0.000 0.481 300 Y N -0.637 119.606 120.300 -0.095 0.000 2.656 300 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 300 Y C -1.444 174.329 175.900 -0.212 0.000 1.179 300 Y CA -1.012 56.991 58.100 -0.161 0.000 1.050 300 Y CB 1.282 39.574 38.460 -0.280 0.000 1.308 300 Y HN 0.356 nan 8.280 nan 0.000 0.456 301 Q N 2.184 121.997 119.800 0.021 0.000 2.331 301 Q HA 0.704 5.044 4.340 -0.000 0.000 0.272 301 Q C -2.001 173.982 176.000 -0.028 0.000 1.062 301 Q CA -0.740 55.034 55.803 -0.049 0.000 0.806 301 Q CB 2.413 31.121 28.738 -0.050 0.000 1.312 301 Q HN 0.892 nan 8.270 nan 0.000 0.431 302 L N 1.683 122.884 121.223 -0.037 0.000 2.335 302 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 302 L C 0.100 176.959 176.870 -0.018 0.000 1.016 302 L CA -1.231 53.586 54.840 -0.039 0.000 0.805 302 L CB 1.066 43.108 42.059 -0.028 0.000 1.311 302 L HN 0.678 nan 8.230 nan 0.000 0.456 303 N N 1.533 120.226 118.700 -0.012 0.000 2.359 303 N HA -0.108 4.632 4.740 -0.000 0.000 0.261 303 N C -0.043 175.475 175.510 0.013 0.000 1.267 303 N CA 0.650 53.703 53.050 0.004 0.000 0.864 303 N CB -0.097 38.402 38.487 0.020 0.000 1.063 303 N HN 0.541 nan 8.380 nan 0.000 0.474 304 N N 1.235 119.942 118.700 0.012 0.000 2.727 304 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 304 N C -1.252 174.260 175.510 0.004 0.000 1.048 304 N CA 0.897 53.954 53.050 0.011 0.000 0.714 304 N CB -0.830 37.669 38.487 0.019 0.000 0.959 304 N HN 0.724 nan 8.380 nan 0.000 0.544 305 Q N -1.506 118.290 119.800 -0.006 0.000 2.511 305 Q HA 0.508 4.848 4.340 -0.000 0.000 0.289 305 Q C -0.591 175.389 176.000 -0.032 0.000 1.021 305 Q CA -0.473 55.321 55.803 -0.015 0.000 0.785 305 Q CB 1.372 30.102 28.738 -0.013 0.000 1.472 305 Q HN 0.277 nan 8.270 nan 0.000 0.411 306 D N 0.253 120.629 120.400 -0.042 0.000 2.255 306 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 306 D C 0.117 176.359 176.300 -0.096 0.000 1.078 306 D CA 0.061 54.027 54.000 -0.056 0.000 0.896 306 D CB 1.030 41.802 40.800 -0.047 0.000 1.194 306 D HN 0.669 nan 8.370 nan 0.000 0.429 307 A N 1.585 124.340 122.820 -0.109 0.000 2.584 307 A HA 0.491 4.810 4.320 -0.000 0.000 0.239 307 A C 1.041 178.483 177.584 -0.236 0.000 1.043 307 A CA 0.912 52.845 52.037 -0.173 0.000 0.756 307 A CB -0.583 18.339 19.000 -0.131 0.000 0.963 307 A HN 1.212 nan 8.150 nan 0.000 0.511 308 T N 0.929 115.225 114.554 -0.430 0.000 2.855 308 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 308 T C -0.423 173.994 174.700 -0.471 0.000 1.007 308 T CA -0.968 60.864 62.100 -0.446 0.000 1.009 308 T CB 1.340 69.870 68.868 -0.564 0.000 0.983 308 T HN 0.671 nan 8.240 nan 0.000 0.455 309 N N 2.036 120.591 118.700 -0.242 0.000 2.342 309 N HA 0.328 5.068 4.740 -0.000 0.000 0.293 309 N C -1.217 174.267 175.510 -0.044 0.000 1.026 309 N CA -0.405 52.558 53.050 -0.145 0.000 0.857 309 N CB 2.058 40.491 38.487 -0.091 0.000 1.256 309 N HN 0.801 nan 8.380 nan 0.000 0.484 310 E N 1.517 121.749 120.200 0.053 0.000 2.340 310 E HA 0.438 4.788 4.350 -0.000 0.000 0.273 310 E C -1.016 175.693 176.600 0.181 0.000 0.891 310 E CA -0.815 55.683 56.400 0.164 0.000 0.757 310 E CB 2.565 32.466 29.700 0.335 0.000 1.231 310 E HN 0.597 nan 8.360 nan 0.000 0.439 311 K N 1.279 121.694 120.400 0.025 0.000 2.522 311 K HA 0.709 5.029 4.320 -0.000 0.000 0.275 311 K C -1.141 175.188 176.600 -0.452 0.000 1.006 311 K CA -0.891 55.213 56.287 -0.304 0.000 0.890 311 K CB 2.306 34.695 32.500 -0.186 0.000 1.475 311 K HN 0.443 nan 8.250 nan 0.000 0.441 312 N N -1.037 117.194 118.700 -0.782 0.000 3.836 312 N HA 0.260 5.000 4.740 -0.000 0.000 0.229 312 N C -2.151 173.153 175.510 -0.343 0.000 1.375 312 N CA -0.348 52.457 53.050 -0.409 0.000 0.838 312 N CB 2.088 40.468 38.487 -0.177 0.000 1.447 312 N HN 0.657 nan 8.380 nan 0.000 0.458 313 T N 0.832 115.329 114.554 -0.096 0.000 2.840 313 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 313 T C -0.882 173.875 174.700 0.095 0.000 0.991 313 T CA -0.372 61.722 62.100 -0.011 0.000 0.964 313 T CB 0.935 69.804 68.868 0.001 0.000 0.954 313 T HN 0.365 nan 8.240 nan 0.000 0.438 314 S N 3.395 119.187 115.700 0.154 0.000 2.586 314 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 314 S C -0.134 174.683 174.600 0.362 0.000 1.281 314 S CA -0.867 57.503 58.200 0.283 0.000 1.035 314 S CB 0.835 64.284 63.200 0.416 0.000 0.962 314 S HN 0.544 nan 8.310 nan 0.000 0.512 315 Q N 1.097 121.087 119.800 0.317 0.000 2.348 315 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 315 Q C -1.300 174.831 176.000 0.217 0.000 1.067 315 Q CA -0.771 55.193 55.803 0.268 0.000 0.839 315 Q CB 2.267 31.093 28.738 0.146 0.000 1.354 315 Q HN 0.418 nan 8.270 nan 0.000 0.447 316 V N 1.826 121.831 119.914 0.151 0.000 2.532 316 V HA 0.215 4.335 4.120 -0.000 0.000 0.294 316 V C -0.437 175.659 176.094 0.003 0.000 1.036 316 V CA -0.847 61.474 62.300 0.036 0.000 0.876 316 V CB 1.843 33.612 31.823 -0.090 0.000 1.012 316 V HN 0.604 nan 8.190 nan 0.000 0.432 317 K N 2.906 123.288 120.400 -0.030 0.000 2.448 317 K HA 0.131 4.451 4.320 -0.000 0.000 0.278 317 K C 0.055 176.549 176.600 -0.177 0.000 1.009 317 K CA 0.061 56.281 56.287 -0.111 0.000 0.995 317 K CB 0.418 32.882 32.500 -0.060 0.000 0.917 317 K HN 0.638 nan 8.250 nan 0.000 0.481 318 N N 1.411 119.876 118.700 -0.391 0.000 2.509 318 N HA 0.133 4.873 4.740 -0.000 0.000 0.287 318 N C -1.332 173.897 175.510 -0.469 0.000 1.121 318 N CA -0.488 52.293 53.050 -0.449 0.000 0.977 318 N CB 1.221 39.198 38.487 -0.851 0.000 1.167 318 N HN 0.110 nan 8.380 nan 0.000 0.476 319 V N 4.440 124.191 119.914 -0.271 0.000 2.334 319 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 319 V C -0.325 175.680 176.094 -0.148 0.000 1.040 319 V CA -0.574 61.607 62.300 -0.199 0.000 0.866 319 V CB -0.769 31.003 31.823 -0.085 0.000 1.019 319 V HN 0.511 nan 8.190 nan 0.000 0.468 320 F N 4.655 124.600 119.950 -0.008 0.000 2.608 320 F HA 0.192 4.718 4.527 -0.000 0.000 0.380 320 F C 0.696 176.530 175.800 0.057 0.000 1.083 320 F CA 0.130 58.146 58.000 0.027 0.000 1.266 320 F CB 0.624 39.638 39.000 0.024 0.000 1.076 320 F HN 0.367 nan 8.300 nan 0.000 0.574 321 V N 0.048 120.153 119.914 0.318 0.000 2.383 321 V HA 0.777 4.897 4.120 -0.000 0.000 0.264 321 V C -0.360 175.879 176.094 0.241 0.000 1.001 321 V CA -0.360 62.083 62.300 0.238 0.000 0.828 321 V CB -0.262 31.659 31.823 0.163 0.000 1.069 321 V HN 0.782 nan 8.190 nan 0.000 0.451 322 E N 1.429 121.767 120.200 0.230 0.000 2.450 322 E HA 0.940 5.290 4.350 -0.000 0.000 0.248 322 E C 0.414 177.059 176.600 0.076 0.000 0.930 322 E CA -1.049 55.440 56.400 0.148 0.000 0.854 322 E CB 1.818 31.593 29.700 0.124 0.000 1.355 322 E HN 2.147 nan 8.360 nan 0.000 0.402 323 G N -0.993 107.751 108.800 -0.095 0.000 3.247 323 G HA2 0.596 4.556 3.960 -0.000 0.000 0.243 323 G HA3 0.596 4.556 3.960 -0.000 0.000 0.243 323 G C -0.224 174.556 174.900 -0.200 0.000 3.838 323 G CA 0.934 45.944 45.100 -0.150 0.000 0.438 323 G HN 0.953 nan 8.290 nan 0.000 0.304 324 E N -0.300 119.654 120.200 -0.411 0.000 2.819 324 E HA 1.020 5.370 4.350 -0.000 0.000 0.241 324 E C 0.370 176.931 176.600 -0.064 0.000 0.987 324 E CA -0.221 56.078 56.400 -0.169 0.000 1.024 324 E CB 1.344 30.988 29.700 -0.093 0.000 1.448 324 E HN 2.058 nan 8.360 nan 0.000 0.484 325 A N 0.000 122.837 122.820 0.028 0.000 2.254 325 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 325 A CA 0.000 52.099 52.037 0.104 0.000 0.836 325 A CB 0.000 19.087 19.000 0.144 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486