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 2bbr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDSKEVPSLP FLRHLLEELD SHEDSLLLFL CHDAAPGCTT VTQALCSLSQ DATA SEQUENCE QRKLTLAALV EMLYVLQRMD LLKSRFGLSK EGAEQLLGTS FLTRYRKLMV DATA SEQUENCE CVGEELDSSE LRALRLFACN LNPSLSTALS ESSRFVELVL ALENVGLVSP DATA SEQUENCE SSVSVLADML RTLRRLDLCQ QLVEYEQQEQ ARYRYCLXXX XXHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 D N 1.537 121.940 120.400 0.005 0.000 2.365 3 D HA 0.386 5.026 4.640 0.001 0.000 0.237 3 D C 1.371 177.674 176.300 0.005 0.000 1.190 3 D CA 0.021 54.024 54.000 0.004 0.000 0.867 3 D CB 0.734 41.536 40.800 0.003 0.000 1.050 3 D HN 0.418 nan 8.370 nan 0.000 0.491 4 S N 3.711 119.414 115.700 0.004 0.000 2.442 4 S HA -0.238 4.233 4.470 0.001 0.000 0.236 4 S C 1.779 176.382 174.600 0.005 0.000 1.007 4 S CA 0.696 58.899 58.200 0.005 0.000 0.965 4 S CB -0.241 62.960 63.200 0.002 0.000 0.773 4 S HN 0.584 nan 8.310 nan 0.000 0.504 5 K N 2.147 122.549 120.400 0.002 0.000 2.152 5 K HA -0.192 4.129 4.320 0.001 0.000 0.206 5 K C 2.028 178.634 176.600 0.010 0.000 1.048 5 K CA 1.687 57.975 56.287 0.000 0.000 0.933 5 K CB -0.248 32.251 32.500 -0.001 0.000 0.721 5 K HN 0.826 nan 8.250 nan 0.000 0.447 6 E N -0.020 120.187 120.200 0.013 0.000 2.502 6 E HA 0.013 4.364 4.350 0.001 0.000 0.194 6 E C -0.537 176.082 176.600 0.033 0.000 1.062 6 E CA -0.003 56.407 56.400 0.017 0.000 0.867 6 E CB 0.500 30.206 29.700 0.010 0.000 0.888 6 E HN -0.048 nan 8.360 nan 0.000 0.510 7 V N 2.803 122.739 119.914 0.036 0.000 2.325 7 V HA 0.294 4.415 4.120 0.001 0.000 0.280 7 V C -2.341 173.793 176.094 0.067 0.000 1.016 7 V CA -1.874 60.458 62.300 0.054 0.000 0.818 7 V CB 1.165 33.012 31.823 0.040 0.000 1.019 7 V HN 0.098 nan 8.190 nan 0.000 0.434 8 P HA 0.201 nan 4.420 nan 0.000 0.271 8 P C 0.146 177.539 177.300 0.156 0.000 1.216 8 P CA 0.033 63.219 63.100 0.144 0.000 0.776 8 P CB 0.584 32.497 31.700 0.355 0.000 0.881 9 S N 2.273 118.044 115.700 0.118 0.000 2.572 9 S HA 0.049 4.520 4.470 0.001 0.000 0.279 9 S C 1.184 175.899 174.600 0.191 0.000 1.341 9 S CA -0.320 57.954 58.200 0.124 0.000 1.043 9 S CB 0.118 63.368 63.200 0.084 0.000 0.887 9 S HN 0.177 nan 8.310 nan 0.000 0.516 10 L N 2.930 124.230 121.223 0.129 0.000 2.012 10 L HA 0.079 4.419 4.340 0.001 0.000 0.210 10 L C -0.643 176.301 176.870 0.123 0.000 1.073 10 L CA 1.759 56.669 54.840 0.116 0.000 0.748 10 L CB -1.985 40.118 42.059 0.073 0.000 0.891 10 L HN 0.556 nan 8.230 nan 0.000 0.431 11 P HA -0.246 nan 4.420 nan 0.000 0.216 11 P C 1.801 179.190 177.300 0.150 0.000 1.153 11 P CA 1.366 64.531 63.100 0.109 0.000 0.858 11 P CB -0.146 31.606 31.700 0.087 0.000 0.789 12 F N 0.095 120.063 119.950 0.029 0.000 2.161 12 F HA -0.169 4.359 4.527 0.002 0.000 0.300 12 F C 1.784 177.629 175.800 0.076 0.000 1.089 12 F CA 1.454 59.468 58.000 0.024 0.000 1.282 12 F CB -0.838 38.165 39.000 0.005 0.000 1.010 12 F HN -0.224 nan 8.300 nan 0.000 0.485 13 L N -0.537 120.710 121.223 0.039 0.000 2.044 13 L HA -0.110 4.231 4.340 0.001 0.000 0.205 13 L C 2.546 179.392 176.870 -0.040 0.000 1.075 13 L CA 1.011 55.828 54.840 -0.039 0.000 0.747 13 L CB -0.761 41.354 42.059 0.093 0.000 0.903 13 L HN -0.089 nan 8.230 nan 0.000 0.435 14 R N -0.700 119.811 120.500 0.019 0.000 2.127 14 R HA -0.177 4.164 4.340 0.001 0.000 0.238 14 R C 2.363 178.663 176.300 0.000 0.000 1.134 14 R CA 1.116 57.225 56.100 0.015 0.000 0.975 14 R CB -0.859 29.463 30.300 0.037 0.000 0.865 14 R HN 0.414 nan 8.270 nan 0.000 0.447 15 H N -0.170 118.843 119.070 -0.095 0.000 2.389 15 H HA -0.060 4.497 4.556 0.001 0.000 0.299 15 H C 1.752 176.985 175.328 -0.158 0.000 1.081 15 H CA 1.478 57.459 56.048 -0.110 0.000 1.345 15 H CB 0.066 29.762 29.762 -0.110 0.000 1.393 15 H HN 0.147 nan 8.280 nan 0.000 0.520 16 L N 1.289 122.393 121.223 -0.197 0.000 2.083 16 L HA -0.135 4.205 4.340 0.001 0.000 0.209 16 L C 2.356 179.125 176.870 -0.168 0.000 1.083 16 L CA 1.220 55.914 54.840 -0.243 0.000 0.752 16 L CB -0.837 41.045 42.059 -0.296 0.000 0.899 16 L HN 0.259 nan 8.230 nan 0.000 0.433 17 L N -0.665 120.488 121.223 -0.117 0.000 2.191 17 L HA -0.196 4.145 4.340 0.001 0.000 0.212 17 L C 2.258 179.074 176.870 -0.090 0.000 1.103 17 L CA 1.077 55.873 54.840 -0.074 0.000 0.769 17 L CB -0.618 41.417 42.059 -0.039 0.000 0.908 17 L HN 0.383 nan 8.230 nan 0.000 0.438 18 E N -0.161 119.953 120.200 -0.143 0.000 2.409 18 E HA -0.163 4.187 4.350 0.001 0.000 0.198 18 E C 1.468 177.991 176.600 -0.128 0.000 1.024 18 E CA 0.426 56.741 56.400 -0.141 0.000 0.861 18 E CB 0.123 29.699 29.700 -0.206 0.000 0.788 18 E HN 0.420 nan 8.360 nan 0.000 0.521 19 E N -0.033 120.088 120.200 -0.131 0.000 2.474 19 E HA 0.081 4.431 4.350 0.001 0.000 0.194 19 E C 0.388 176.957 176.600 -0.053 0.000 1.041 19 E CA 0.231 56.574 56.400 -0.095 0.000 0.874 19 E CB 0.387 30.026 29.700 -0.101 0.000 0.914 19 E HN 0.265 nan 8.360 nan 0.000 0.498 20 L N 2.165 123.362 121.223 -0.043 0.000 2.334 20 L HA 0.231 4.572 4.340 0.001 0.000 0.275 20 L C 0.415 177.279 176.870 -0.009 0.000 1.036 20 L CA -1.063 53.767 54.840 -0.017 0.000 0.807 20 L CB 0.959 43.012 42.059 -0.010 0.000 1.231 20 L HN -0.101 nan 8.230 nan 0.000 0.438 21 D N -0.104 120.302 120.400 0.009 0.000 2.529 21 D HA 0.178 4.819 4.640 0.001 0.000 0.273 21 D C 0.761 177.079 176.300 0.030 0.000 1.197 21 D CA -0.688 53.322 54.000 0.018 0.000 1.070 21 D CB 0.776 41.592 40.800 0.026 0.000 1.134 21 D HN 0.316 nan 8.370 nan 0.000 0.590 22 S N -1.397 114.326 115.700 0.037 0.000 2.383 22 S HA -0.211 4.260 4.470 0.001 0.000 0.229 22 S C 1.546 176.179 174.600 0.056 0.000 1.030 22 S CA 1.504 59.727 58.200 0.039 0.000 1.002 22 S CB -0.712 62.510 63.200 0.038 0.000 0.829 22 S HN 0.667 nan 8.310 nan 0.000 0.467 23 H N 1.494 120.559 119.070 -0.008 0.000 2.326 23 H HA 0.011 4.568 4.556 0.001 0.000 0.301 23 H C 1.997 177.323 175.328 -0.004 0.000 1.081 23 H CA 1.887 57.929 56.048 -0.010 0.000 1.334 23 H CB -0.152 29.599 29.762 -0.018 0.000 1.385 23 H HN 0.432 nan 8.280 nan 0.000 0.504 24 E N -0.169 120.037 120.200 0.010 0.000 2.110 24 E HA -0.169 4.182 4.350 0.001 0.000 0.193 24 E C 1.703 178.275 176.600 -0.047 0.000 0.988 24 E CA 1.128 57.508 56.400 -0.035 0.000 0.804 24 E CB 0.050 29.762 29.700 0.019 0.000 0.745 24 E HN 0.593 nan 8.360 nan 0.000 0.458 25 D N 0.167 120.552 120.400 -0.024 0.000 2.117 25 D HA -0.144 4.496 4.640 0.001 0.000 0.197 25 D C 2.021 178.311 176.300 -0.016 0.000 0.987 25 D CA 1.021 55.016 54.000 -0.009 0.000 0.829 25 D CB -0.413 40.388 40.800 0.002 0.000 0.961 25 D HN -0.002 nan 8.370 nan 0.000 0.460 26 S N -0.205 115.460 115.700 -0.058 0.000 2.368 26 S HA -0.081 4.390 4.470 0.001 0.000 0.225 26 S C 2.137 176.707 174.600 -0.051 0.000 1.030 26 S CA 0.606 58.770 58.200 -0.060 0.000 0.999 26 S CB -0.232 62.900 63.200 -0.114 0.000 0.844 26 S HN 0.180 nan 8.310 nan 0.000 0.459 27 L N 0.884 122.027 121.223 -0.134 0.000 2.046 27 L HA -0.073 4.267 4.340 0.001 0.000 0.208 27 L C 2.461 179.376 176.870 0.075 0.000 1.077 27 L CA 1.093 55.892 54.840 -0.068 0.000 0.747 27 L CB -0.601 41.377 42.059 -0.135 0.000 0.896 27 L HN 0.344 nan 8.230 nan 0.000 0.432 28 L N -0.521 120.731 121.223 0.049 0.000 2.056 28 L HA -0.210 4.130 4.340 0.001 0.000 0.207 28 L C 2.563 179.501 176.870 0.113 0.000 1.078 28 L CA 1.094 55.984 54.840 0.083 0.000 0.749 28 L CB -0.429 41.668 42.059 0.063 0.000 0.901 28 L HN 0.283 nan 8.230 nan 0.000 0.433 29 L N -1.073 120.211 121.223 0.102 0.000 2.079 29 L HA -0.264 4.076 4.340 0.001 0.000 0.210 29 L C 2.577 179.546 176.870 0.165 0.000 1.081 29 L CA 1.347 56.256 54.840 0.115 0.000 0.752 29 L CB -0.489 41.627 42.059 0.095 0.000 0.896 29 L HN 0.197 nan 8.230 nan 0.000 0.433 30 F N 0.543 120.508 119.950 0.024 0.000 2.134 30 F HA -0.207 4.321 4.527 0.002 0.000 0.299 30 F C 2.195 178.029 175.800 0.057 0.000 1.097 30 F CA 1.428 59.434 58.000 0.009 0.000 1.264 30 F CB -0.154 38.802 39.000 -0.074 0.000 1.001 30 F HN -0.129 nan 8.300 nan 0.000 0.479 31 L N -0.544 120.747 121.223 0.114 0.000 2.127 31 L HA -0.270 4.070 4.340 0.001 0.000 0.211 31 L C 1.933 178.851 176.870 0.080 0.000 1.089 31 L CA 0.973 55.828 54.840 0.027 0.000 0.757 31 L CB -0.790 41.321 42.059 0.087 0.000 0.899 31 L HN 0.275 nan 8.230 nan 0.000 0.434 32 C N -1.924 117.459 119.300 0.137 0.000 2.693 32 C HA 0.049 4.509 4.460 0.001 0.000 0.286 32 C C 2.265 177.306 174.990 0.085 0.000 1.277 32 C CA -0.550 58.579 59.018 0.186 0.000 1.705 32 C CB -1.535 26.286 27.740 0.136 0.000 1.879 32 C HN 0.492 nan 8.230 nan 0.000 0.607 33 H N 2.213 121.237 119.070 -0.077 0.000 2.353 33 H HA -0.143 4.414 4.556 0.001 0.000 0.298 33 H C 1.717 177.012 175.328 -0.055 0.000 1.103 33 H CA 2.180 58.168 56.048 -0.101 0.000 1.293 33 H CB 0.075 29.696 29.762 -0.236 0.000 1.372 33 H HN 0.431 nan 8.280 nan 0.000 0.501 34 D N -0.465 119.921 120.400 -0.023 0.000 2.137 34 D HA -0.032 4.608 4.640 0.001 0.000 0.202 34 D C 2.154 178.414 176.300 -0.067 0.000 0.970 34 D CA 1.185 55.158 54.000 -0.046 0.000 0.837 34 D CB -0.351 40.483 40.800 0.057 0.000 0.981 34 D HN 0.530 nan 8.370 nan 0.000 0.475 35 A N 0.765 123.557 122.820 -0.047 0.000 1.930 35 A HA 0.274 4.595 4.320 0.001 0.000 0.215 35 A C 1.518 179.006 177.584 -0.160 0.000 1.176 35 A CA 1.069 53.015 52.037 -0.151 0.000 0.632 35 A CB 0.073 18.841 19.000 -0.386 0.000 0.819 35 A HN 0.173 nan 8.150 nan 0.000 0.445 36 A N 1.285 124.027 122.820 -0.130 0.000 2.923 36 A HA 0.574 4.894 4.320 0.001 0.000 0.343 36 A C -2.657 174.857 177.584 -0.116 0.000 1.199 36 A CA -1.537 50.435 52.037 -0.109 0.000 0.878 36 A CB -0.009 18.945 19.000 -0.075 0.000 1.104 36 A HN 0.288 nan 8.150 nan 0.000 0.483 37 P HA 0.300 nan 4.420 nan 0.000 0.275 37 P C 0.968 178.210 177.300 -0.096 0.000 1.227 37 P CA 1.359 64.361 63.100 -0.163 0.000 0.781 37 P CB 1.359 32.969 31.700 -0.150 0.000 0.906 38 G N 1.615 110.367 108.800 -0.080 0.000 2.234 38 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 38 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 38 G C 0.312 175.203 174.900 -0.015 0.000 0.987 38 G CA 0.091 45.171 45.100 -0.035 0.000 0.625 38 G HN 0.692 nan 8.290 nan 0.000 0.532 39 C N 1.439 120.729 119.300 -0.018 0.000 2.676 39 C HA 0.542 5.003 4.460 0.001 0.000 0.416 39 C C 2.064 177.066 174.990 0.020 0.000 1.299 39 C CA 1.073 60.091 59.018 -0.000 0.000 2.048 39 C CB 0.802 28.540 27.740 -0.003 0.000 2.713 39 C HN 0.815 nan 8.230 nan 0.000 0.624 40 T N -2.345 112.220 114.554 0.020 0.000 2.958 40 T HA 0.164 4.514 4.350 0.001 0.000 0.256 40 T C 0.352 175.066 174.700 0.024 0.000 0.983 40 T CA 0.374 62.490 62.100 0.026 0.000 0.924 40 T CB -0.001 68.879 68.868 0.020 0.000 1.136 40 T HN 0.785 nan 8.240 nan 0.000 0.506 41 T N -0.561 114.005 114.554 0.020 0.000 2.908 41 T HA 0.629 4.980 4.350 0.001 0.000 0.290 41 T C 1.190 175.903 174.700 0.021 0.000 1.034 41 T CA -0.539 61.572 62.100 0.018 0.000 1.010 41 T CB 1.912 70.788 68.868 0.013 0.000 1.068 41 T HN -0.154 nan 8.240 nan 0.000 0.481 42 V N 1.873 121.800 119.914 0.022 0.000 2.407 42 V HA -0.165 3.956 4.120 0.001 0.000 0.248 42 V C 2.889 178.997 176.094 0.023 0.000 1.055 42 V CA 2.413 64.729 62.300 0.027 0.000 1.049 42 V CB -1.405 30.432 31.823 0.024 0.000 0.662 42 V HN 1.088 nan 8.190 nan 0.000 0.455 43 T N -0.350 114.214 114.554 0.017 0.000 2.684 43 T HA -0.273 4.077 4.350 0.001 0.000 0.267 43 T C 1.955 176.663 174.700 0.013 0.000 1.036 43 T CA 1.816 63.926 62.100 0.016 0.000 1.148 43 T CB -0.269 68.606 68.868 0.012 0.000 0.863 43 T HN 0.575 nan 8.240 nan 0.000 0.436 44 Q N 0.554 120.360 119.800 0.010 0.000 2.050 44 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 44 Q C 2.784 178.782 176.000 -0.002 0.000 0.980 44 Q CA 1.444 57.248 55.803 0.003 0.000 0.840 44 Q CB -0.365 28.374 28.738 0.001 0.000 0.898 44 Q HN 0.562 nan 8.270 nan 0.000 0.424 45 A N 1.141 123.964 122.820 0.005 0.000 1.883 45 A HA -0.184 4.136 4.320 0.001 0.000 0.217 45 A C 2.109 179.691 177.584 -0.004 0.000 1.186 45 A CA 1.258 53.295 52.037 0.001 0.000 0.624 45 A CB -0.785 18.231 19.000 0.027 0.000 0.822 45 A HN 0.288 nan 8.150 nan 0.000 0.444 46 L N -0.814 120.419 121.223 0.017 0.000 2.046 46 L HA -0.251 4.089 4.340 0.001 0.000 0.208 46 L C 2.761 179.636 176.870 0.007 0.000 1.077 46 L CA 1.364 56.219 54.840 0.025 0.000 0.747 46 L CB -0.825 41.260 42.059 0.043 0.000 0.896 46 L HN 0.502 nan 8.230 nan 0.000 0.432 47 C N -1.227 118.075 119.300 0.004 0.000 2.429 47 C HA -0.170 4.291 4.460 0.001 0.000 0.277 47 C C 3.328 178.305 174.990 -0.022 0.000 1.262 47 C CA 1.282 60.299 59.018 -0.002 0.000 1.733 47 C CB -0.676 27.064 27.740 -0.000 0.000 2.010 47 C HN 0.563 nan 8.230 nan 0.000 0.483 48 S N 0.310 115.988 115.700 -0.037 0.000 2.368 48 S HA -0.072 4.398 4.470 0.001 0.000 0.225 48 S C 1.757 176.300 174.600 -0.095 0.000 1.030 48 S CA 1.296 59.459 58.200 -0.062 0.000 0.999 48 S CB -0.271 62.886 63.200 -0.071 0.000 0.844 48 S HN 0.610 nan 8.310 nan 0.000 0.459 49 L N 0.893 122.049 121.223 -0.112 0.000 2.093 49 L HA -0.058 4.282 4.340 0.001 0.000 0.208 49 L C 2.717 179.531 176.870 -0.094 0.000 1.085 49 L CA 1.218 55.956 54.840 -0.169 0.000 0.755 49 L CB -0.662 41.294 42.059 -0.172 0.000 0.904 49 L HN 0.312 nan 8.230 nan 0.000 0.435 50 S N -0.433 115.242 115.700 -0.041 0.000 2.368 50 S HA -0.238 4.233 4.470 0.001 0.000 0.225 50 S C 1.911 176.497 174.600 -0.023 0.000 1.030 50 S CA 1.236 59.429 58.200 -0.013 0.000 0.999 50 S CB -0.233 62.973 63.200 0.009 0.000 0.844 50 S HN 0.456 nan 8.310 nan 0.000 0.459 51 Q N 0.670 120.450 119.800 -0.033 0.000 2.181 51 Q HA -0.118 4.222 4.340 0.001 0.000 0.205 51 Q C 1.846 177.822 176.000 -0.040 0.000 0.980 51 Q CA 1.146 56.930 55.803 -0.032 0.000 0.862 51 Q CB -0.138 28.579 28.738 -0.035 0.000 0.905 51 Q HN 0.613 nan 8.270 nan 0.000 0.429 52 Q N -0.284 119.479 119.800 -0.062 0.000 2.319 52 Q HA 0.136 4.476 4.340 0.001 0.000 0.202 52 Q C -0.219 175.749 176.000 -0.054 0.000 0.896 52 Q CA -0.215 55.547 55.803 -0.068 0.000 0.942 52 Q CB 0.494 29.165 28.738 -0.111 0.000 1.083 52 Q HN 0.171 nan 8.270 nan 0.000 0.510 53 R N 0.782 121.257 120.500 -0.040 0.000 3.422 53 R HA -0.227 4.113 4.340 0.001 0.000 0.267 53 R C -0.176 176.113 176.300 -0.018 0.000 1.074 53 R CA 0.651 56.740 56.100 -0.018 0.000 0.718 53 R CB -0.872 29.424 30.300 -0.007 0.000 1.157 53 R HN 0.169 nan 8.270 nan 0.000 0.440 54 K N -0.246 120.121 120.400 -0.055 0.000 2.355 54 K HA 0.076 4.396 4.320 0.001 0.000 0.198 54 K C 0.296 176.924 176.600 0.048 0.000 1.039 54 K CA -0.155 56.101 56.287 -0.051 0.000 1.075 54 K CB 0.418 32.728 32.500 -0.316 0.000 0.870 54 K HN 0.027 nan 8.250 nan 0.000 0.540 55 L N 3.102 124.343 121.223 0.030 0.000 2.423 55 L HA 0.077 4.417 4.340 0.001 0.000 0.249 55 L C 0.095 177.024 176.870 0.099 0.000 1.276 55 L CA 0.254 55.149 54.840 0.092 0.000 1.199 55 L CB -0.732 41.368 42.059 0.068 0.000 1.407 55 L HN 0.084 nan 8.230 nan 0.000 0.410 56 T N -1.706 112.909 114.554 0.102 0.000 2.862 56 T HA 0.171 4.522 4.350 0.001 0.000 0.276 56 T C 1.291 176.014 174.700 0.038 0.000 0.974 56 T CA -0.720 61.418 62.100 0.063 0.000 0.966 56 T CB 0.903 69.795 68.868 0.040 0.000 1.072 56 T HN 0.240 nan 8.240 nan 0.000 0.538 57 L N 0.898 122.123 121.223 0.004 0.000 2.012 57 L HA -0.040 4.301 4.340 0.001 0.000 0.210 57 L C 2.654 179.410 176.870 -0.190 0.000 1.073 57 L CA 2.764 57.551 54.840 -0.088 0.000 0.748 57 L CB -1.972 40.050 42.059 -0.062 0.000 0.891 57 L HN 0.953 nan 8.230 nan 0.000 0.431 58 A N 0.100 122.850 122.820 -0.116 0.000 1.883 58 A HA -0.170 4.150 4.320 0.001 0.000 0.217 58 A C 2.522 180.035 177.584 -0.119 0.000 1.186 58 A CA 2.207 54.168 52.037 -0.127 0.000 0.624 58 A CB -0.964 17.981 19.000 -0.092 0.000 0.822 58 A HN 0.621 nan 8.150 nan 0.000 0.444 59 A N -0.421 122.367 122.820 -0.054 0.000 1.883 59 A HA -0.061 4.259 4.320 0.001 0.000 0.217 59 A C 2.067 179.639 177.584 -0.021 0.000 1.186 59 A CA 1.677 53.700 52.037 -0.023 0.000 0.624 59 A CB -0.522 18.579 19.000 0.168 0.000 0.822 59 A HN 0.399 nan 8.150 nan 0.000 0.444 60 L N -0.317 120.896 121.223 -0.016 0.000 2.046 60 L HA -0.127 4.214 4.340 0.001 0.000 0.208 60 L C 2.667 179.484 176.870 -0.090 0.000 1.077 60 L CA 1.431 56.273 54.840 0.003 0.000 0.747 60 L CB -1.444 40.669 42.059 0.091 0.000 0.896 60 L HN 0.253 nan 8.230 nan 0.000 0.432 61 V N -0.101 119.648 119.914 -0.275 0.000 2.343 61 V HA -0.256 3.864 4.120 0.001 0.000 0.247 61 V C 2.515 178.580 176.094 -0.048 0.000 1.051 61 V CA 1.459 63.618 62.300 -0.235 0.000 1.036 61 V CB -0.378 31.257 31.823 -0.313 0.000 0.654 61 V HN 0.462 nan 8.190 nan 0.000 0.451 62 E N -0.517 119.643 120.200 -0.066 0.000 2.077 62 E HA -0.225 4.126 4.350 0.001 0.000 0.193 62 E C 2.264 178.892 176.600 0.047 0.000 0.989 62 E CA 1.473 57.861 56.400 -0.021 0.000 0.800 62 E CB -0.211 29.432 29.700 -0.095 0.000 0.746 62 E HN 0.545 nan 8.360 nan 0.000 0.452 63 M N 0.508 120.120 119.600 0.020 0.000 2.080 63 M HA -0.204 4.277 4.480 0.001 0.000 0.260 63 M C 2.388 178.733 176.300 0.075 0.000 1.068 63 M CA 1.487 56.815 55.300 0.047 0.000 1.109 63 M CB -0.348 32.288 32.600 0.060 0.000 1.342 63 M HN 0.122 nan 8.290 nan 0.000 0.405 64 L N -1.590 119.690 121.223 0.094 0.000 2.083 64 L HA -0.230 4.111 4.340 0.001 0.000 0.209 64 L C 2.560 179.488 176.870 0.096 0.000 1.083 64 L CA 1.310 56.212 54.840 0.104 0.000 0.752 64 L CB -0.826 41.325 42.059 0.154 0.000 0.899 64 L HN 0.263 nan 8.230 nan 0.000 0.433 65 Y N 0.377 120.684 120.300 0.012 0.000 2.145 65 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 65 Y C 2.440 178.342 175.900 0.003 0.000 1.145 65 Y CA 1.641 59.744 58.100 0.006 0.000 1.148 65 Y CB -0.198 38.257 38.460 -0.008 0.000 0.981 65 Y HN -0.175 nan 8.280 nan 0.000 0.507 66 V N 0.641 120.637 119.914 0.135 0.000 2.490 66 V HA -0.313 3.808 4.120 0.001 0.000 0.250 66 V C 2.184 178.257 176.094 -0.034 0.000 1.061 66 V CA 1.894 64.225 62.300 0.052 0.000 1.064 66 V CB -0.658 31.211 31.823 0.077 0.000 0.670 66 V HN 0.441 nan 8.190 nan 0.000 0.461 67 L N -0.270 120.941 121.223 -0.020 0.000 2.599 67 L HA 0.058 4.399 4.340 0.001 0.000 0.230 67 L C 1.045 177.880 176.870 -0.058 0.000 1.141 67 L CA 0.232 55.059 54.840 -0.022 0.000 0.877 67 L CB -0.259 41.804 42.059 0.007 0.000 1.009 67 L HN 0.372 nan 8.230 nan 0.000 0.447 68 Q N 0.302 120.022 119.800 -0.134 0.000 2.494 68 Q HA -0.187 4.153 4.340 0.001 0.000 0.272 68 Q C -0.171 175.775 176.000 -0.090 0.000 1.145 68 Q CA 0.642 56.339 55.803 -0.176 0.000 0.943 68 Q CB -1.274 27.375 28.738 -0.147 0.000 1.338 68 Q HN 0.390 nan 8.270 nan 0.000 0.492 69 R N 0.394 120.867 120.500 -0.044 0.000 3.956 69 R HA 0.233 4.574 4.340 0.001 0.000 0.237 69 R C 1.203 177.517 176.300 0.024 0.000 1.552 69 R CA -0.293 55.805 56.100 -0.002 0.000 1.529 69 R CB -0.106 30.206 30.300 0.020 0.000 1.376 69 R HN 0.194 nan 8.270 nan 0.000 0.733 70 M N 0.794 120.397 119.600 0.006 0.000 2.374 70 M HA -0.142 4.338 4.480 0.001 0.000 0.264 70 M C 1.503 177.834 176.300 0.052 0.000 1.067 70 M CA 1.313 56.636 55.300 0.038 0.000 1.103 70 M CB -0.243 32.368 32.600 0.019 0.000 1.402 70 M HN 0.286 nan 8.290 nan 0.000 0.444 71 D N -0.018 120.403 120.400 0.033 0.000 2.117 71 D HA -0.183 4.458 4.640 0.001 0.000 0.198 71 D C 1.890 178.217 176.300 0.045 0.000 0.982 71 D CA 1.402 55.421 54.000 0.032 0.000 0.828 71 D CB -0.792 40.017 40.800 0.014 0.000 0.967 71 D HN 0.379 nan 8.370 nan 0.000 0.464 72 L N -0.188 121.067 121.223 0.052 0.000 2.156 72 L HA -0.006 4.335 4.340 0.001 0.000 0.208 72 L C 2.830 179.784 176.870 0.139 0.000 1.095 72 L CA 0.328 55.206 54.840 0.063 0.000 0.770 72 L CB -0.336 41.756 42.059 0.056 0.000 0.914 72 L HN -0.017 nan 8.230 nan 0.000 0.439 73 L N -0.199 121.136 121.223 0.186 0.000 2.046 73 L HA -0.224 4.117 4.340 0.001 0.000 0.208 73 L C 2.659 179.668 176.870 0.232 0.000 1.077 73 L CA 1.466 56.478 54.840 0.285 0.000 0.747 73 L CB -0.353 41.835 42.059 0.215 0.000 0.896 73 L HN 0.219 nan 8.230 nan 0.000 0.432 74 K N -0.325 120.158 120.400 0.139 0.000 2.007 74 K HA -0.128 4.193 4.320 0.001 0.000 0.206 74 K C 2.365 179.012 176.600 0.078 0.000 1.047 74 K CA 1.702 58.051 56.287 0.103 0.000 0.937 74 K CB -0.215 32.327 32.500 0.071 0.000 0.718 74 K HN 0.335 nan 8.250 nan 0.000 0.438 75 S N 0.761 116.492 115.700 0.052 0.000 2.402 75 S HA -0.049 4.422 4.470 0.001 0.000 0.229 75 S C 1.916 176.514 174.600 -0.004 0.000 1.021 75 S CA 0.669 58.884 58.200 0.025 0.000 0.974 75 S CB -0.033 63.177 63.200 0.017 0.000 0.800 75 S HN 0.140 nan 8.310 nan 0.000 0.484 76 R N -0.214 120.247 120.500 -0.064 0.000 2.206 76 R HA 0.365 4.705 4.340 0.001 0.000 0.198 76 R C 0.696 176.719 176.300 -0.462 0.000 0.986 76 R CA 0.560 56.506 56.100 -0.256 0.000 1.029 76 R CB -0.520 29.473 30.300 -0.511 0.000 0.966 76 R HN 0.607 nan 8.270 nan 0.000 0.487 77 F N -0.961 119.085 119.950 0.160 0.000 2.798 77 F HA 0.297 4.825 4.527 0.000 0.000 0.328 77 F C 1.137 176.981 175.800 0.074 0.000 1.098 77 F CA 0.150 58.221 58.000 0.119 0.000 1.172 77 F CB 0.775 39.845 39.000 0.116 0.000 1.072 77 F HN 0.122 nan 8.300 nan 0.000 0.555 78 G N 2.050 110.960 108.800 0.184 0.000 2.225 78 G HA2 -0.304 3.656 3.960 0.001 0.000 0.267 78 G HA3 -0.304 3.656 3.960 0.001 0.000 0.267 78 G C -0.176 174.802 174.900 0.129 0.000 1.024 78 G CA 0.077 45.252 45.100 0.125 0.000 0.784 78 G HN 0.310 nan 8.290 nan 0.000 0.507 79 L N 0.989 122.311 121.223 0.165 0.000 2.317 79 L HA 0.616 4.956 4.340 0.001 0.000 0.281 79 L C 1.124 178.062 176.870 0.113 0.000 1.024 79 L CA -0.471 54.447 54.840 0.129 0.000 0.810 79 L CB 1.849 43.990 42.059 0.136 0.000 1.240 79 L HN 0.361 nan 8.230 nan 0.000 0.427 80 S N 1.543 117.295 115.700 0.087 0.000 2.655 80 S HA 0.195 4.666 4.470 0.001 0.000 0.265 80 S C 0.952 175.613 174.600 0.102 0.000 1.240 80 S CA -0.571 57.678 58.200 0.082 0.000 0.986 80 S CB 1.385 64.622 63.200 0.062 0.000 0.985 80 S HN 0.728 nan 8.310 nan 0.000 0.562 81 K N 0.433 120.899 120.400 0.111 0.000 2.044 81 K HA -0.199 4.122 4.320 0.001 0.000 0.210 81 K C 1.698 178.385 176.600 0.145 0.000 1.049 81 K CA 1.988 58.378 56.287 0.172 0.000 0.927 81 K CB -0.372 32.218 32.500 0.150 0.000 0.713 81 K HN 0.667 nan 8.250 nan 0.000 0.443 82 E N -0.359 119.893 120.200 0.085 0.000 2.106 82 E HA -0.084 4.266 4.350 0.001 0.000 0.192 82 E C 1.879 178.489 176.600 0.016 0.000 0.984 82 E CA 1.287 57.713 56.400 0.043 0.000 0.806 82 E CB -0.449 29.272 29.700 0.035 0.000 0.750 82 E HN 0.547 nan 8.360 nan 0.000 0.458 83 G N 0.523 109.342 108.800 0.031 0.000 2.422 83 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 83 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 83 G C 1.647 176.541 174.900 -0.009 0.000 1.146 83 G CA 0.903 46.012 45.100 0.016 0.000 0.769 83 G HN 0.395 nan 8.290 nan 0.000 0.547 84 A N 0.872 123.696 122.820 0.007 0.000 1.929 84 A HA 0.065 4.385 4.320 0.001 0.000 0.216 84 A C 2.108 179.576 177.584 -0.193 0.000 1.176 84 A CA 1.667 53.680 52.037 -0.040 0.000 0.628 84 A CB -0.307 18.750 19.000 0.095 0.000 0.816 84 A HN 0.436 nan 8.150 nan 0.000 0.444 85 E N -0.259 119.804 120.200 -0.228 0.000 2.265 85 E HA -0.177 4.174 4.350 0.001 0.000 0.196 85 E C 1.829 178.313 176.600 -0.193 0.000 0.996 85 E CA 0.836 57.036 56.400 -0.334 0.000 0.832 85 E CB -0.068 29.501 29.700 -0.217 0.000 0.756 85 E HN 0.506 nan 8.360 nan 0.000 0.491 86 Q N -0.112 119.618 119.800 -0.118 0.000 2.364 86 Q HA -0.038 4.302 4.340 0.001 0.000 0.207 86 Q C 1.813 177.760 176.000 -0.088 0.000 0.970 86 Q CA 0.790 56.545 55.803 -0.080 0.000 0.888 86 Q CB 0.242 28.951 28.738 -0.048 0.000 0.951 86 Q HN 0.405 nan 8.270 nan 0.000 0.469 87 L N -0.093 121.058 121.223 -0.119 0.000 2.616 87 L HA 0.182 4.523 4.340 0.001 0.000 0.229 87 L C 0.523 177.314 176.870 -0.132 0.000 1.110 87 L CA -0.210 54.561 54.840 -0.115 0.000 0.884 87 L CB 0.117 42.103 42.059 -0.121 0.000 1.115 87 L HN 0.044 nan 8.230 nan 0.000 0.481 88 L N 1.018 122.139 121.223 -0.169 0.000 2.499 88 L HA 0.117 4.458 4.340 0.001 0.000 0.273 88 L C 1.351 178.172 176.870 -0.082 0.000 1.195 88 L CA 0.817 55.562 54.840 -0.159 0.000 0.882 88 L CB 0.174 42.100 42.059 -0.221 0.000 1.133 88 L HN 0.383 nan 8.230 nan 0.000 0.483 89 G N 1.549 110.315 108.800 -0.058 0.000 2.143 89 G HA2 -0.289 3.671 3.960 0.001 0.000 0.249 89 G HA3 -0.289 3.671 3.960 0.001 0.000 0.249 89 G C 0.544 175.418 174.900 -0.042 0.000 0.981 89 G CA 0.437 45.545 45.100 0.013 0.000 0.665 89 G HN 0.782 nan 8.290 nan 0.000 0.528 90 T N -2.301 112.183 114.554 -0.115 0.000 3.228 90 T HA 0.653 5.004 4.350 0.001 0.000 0.278 90 T C 0.764 175.352 174.700 -0.188 0.000 1.014 90 T CA 1.039 63.061 62.100 -0.131 0.000 0.904 90 T CB 0.415 69.234 68.868 -0.082 0.000 1.110 90 T HN 1.578 nan 8.240 nan 0.000 0.541 91 S N 0.345 115.870 115.700 -0.292 0.000 2.851 91 S HA 0.593 5.064 4.470 0.001 0.000 0.317 91 S C 0.745 175.105 174.600 -0.401 0.000 1.144 91 S CA -0.747 57.306 58.200 -0.245 0.000 0.862 91 S CB 0.257 63.348 63.200 -0.182 0.000 1.259 91 S HN 0.236 nan 8.310 nan 0.000 0.564 92 F N 0.873 120.715 119.950 -0.180 0.000 2.365 92 F HA 0.358 4.885 4.527 0.001 0.000 0.300 92 F C 0.509 176.345 175.800 0.060 0.000 1.090 92 F CA -0.181 57.778 58.000 -0.067 0.000 1.408 92 F CB -0.793 38.206 39.000 -0.001 0.000 1.060 92 F HN 0.291 nan 8.300 nan 0.000 0.534 93 L N 2.548 123.173 121.223 -0.996 0.000 2.525 93 L HA 0.095 4.436 4.340 0.001 0.000 0.278 93 L C 0.876 177.726 176.870 -0.032 0.000 1.218 93 L CA 0.162 54.621 54.840 -0.634 0.000 0.878 93 L CB 0.206 41.916 42.059 -0.582 0.000 1.127 93 L HN 0.345 nan 8.230 nan 0.000 0.492 94 T N -0.628 113.930 114.554 0.006 0.000 2.929 94 T HA 0.316 4.666 4.350 0.001 0.000 0.284 94 T C 0.792 175.470 174.700 -0.037 0.000 1.014 94 T CA -0.975 61.154 62.100 0.048 0.000 1.051 94 T CB 1.948 70.848 68.868 0.053 0.000 1.028 94 T HN 0.548 nan 8.240 nan 0.000 0.485 95 R N 0.550 120.985 120.500 -0.109 0.000 2.096 95 R HA -0.127 4.213 4.340 0.001 0.000 0.235 95 R C 1.863 178.019 176.300 -0.240 0.000 1.127 95 R CA 1.647 57.657 56.100 -0.149 0.000 0.968 95 R CB -1.645 28.504 30.300 -0.251 0.000 0.861 95 R HN 0.840 nan 8.270 nan 0.000 0.440 96 Y N 1.089 121.157 120.300 -0.387 0.000 2.097 96 Y HA -0.219 4.331 4.550 0.001 0.000 0.282 96 Y C 1.861 177.644 175.900 -0.195 0.000 1.152 96 Y CA 2.059 59.867 58.100 -0.486 0.000 1.136 96 Y CB -0.206 38.119 38.460 -0.225 0.000 0.975 96 Y HN -0.021 nan 8.280 nan 0.000 0.498 97 R N 0.647 120.974 120.500 -0.289 0.000 2.075 97 R HA -0.111 4.229 4.340 0.001 0.000 0.232 97 R C 2.205 178.489 176.300 -0.027 0.000 1.126 97 R CA 1.659 57.618 56.100 -0.235 0.000 0.963 97 R CB -0.532 29.643 30.300 -0.208 0.000 0.858 97 R HN 0.432 nan 8.270 nan 0.000 0.435 98 K N 0.630 120.991 120.400 -0.064 0.000 2.057 98 K HA -0.125 4.196 4.320 0.001 0.000 0.207 98 K C 2.105 178.685 176.600 -0.034 0.000 1.049 98 K CA 0.908 57.184 56.287 -0.019 0.000 0.931 98 K CB -0.292 32.197 32.500 -0.018 0.000 0.714 98 K HN -0.021 nan 8.250 nan 0.000 0.440 99 L N 1.040 122.201 121.223 -0.103 0.000 2.046 99 L HA -0.154 4.187 4.340 0.001 0.000 0.208 99 L C 2.048 178.873 176.870 -0.074 0.000 1.077 99 L CA 1.710 56.490 54.840 -0.099 0.000 0.747 99 L CB -0.341 41.607 42.059 -0.184 0.000 0.896 99 L HN 0.153 nan 8.230 nan 0.000 0.432 100 M N -1.340 118.195 119.600 -0.108 0.000 2.117 100 M HA -0.147 4.333 4.480 0.001 0.000 0.262 100 M C 2.300 178.612 176.300 0.020 0.000 1.065 100 M CA 1.405 56.704 55.300 -0.001 0.000 1.114 100 M CB -1.271 31.250 32.600 -0.131 0.000 1.361 100 M HN 0.169 nan 8.290 nan 0.000 0.408 101 V N -0.307 119.585 119.914 -0.036 0.000 2.295 101 V HA -0.303 3.817 4.120 0.001 0.000 0.246 101 V C 2.577 178.645 176.094 -0.043 0.000 1.049 101 V CA 1.685 63.950 62.300 -0.057 0.000 1.024 101 V CB -0.771 31.052 31.823 -0.001 0.000 0.648 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 C N -0.728 118.549 119.300 -0.038 0.000 2.429 102 C HA -0.099 4.362 4.460 0.001 0.000 0.277 102 C C 2.756 177.682 174.990 -0.107 0.000 1.262 102 C CA 0.768 59.754 59.018 -0.053 0.000 1.733 102 C CB -0.835 26.890 27.740 -0.024 0.000 2.010 102 C HN 0.441 nan 8.230 nan 0.000 0.483 103 V N 1.346 121.176 119.914 -0.139 0.000 2.343 103 V HA -0.106 4.014 4.120 0.001 0.000 0.247 103 V C 2.665 178.450 176.094 -0.515 0.000 1.051 103 V CA 2.368 64.503 62.300 -0.275 0.000 1.036 103 V CB -1.443 30.228 31.823 -0.254 0.000 0.654 103 V HN 0.659 nan 8.190 nan 0.000 0.451 104 G N -0.390 108.091 108.800 -0.530 0.000 2.450 104 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 104 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 104 G C 1.374 176.134 174.900 -0.233 0.000 1.130 104 G CA 0.546 45.337 45.100 -0.516 0.000 0.760 104 G HN 0.496 nan 8.290 nan 0.000 0.557 105 E N 0.595 120.710 120.200 -0.141 0.000 2.482 105 E HA 0.003 4.353 4.350 0.001 0.000 0.196 105 E C 1.699 178.231 176.600 -0.114 0.000 1.047 105 E CA 0.316 56.666 56.400 -0.084 0.000 0.869 105 E CB 0.160 29.833 29.700 -0.044 0.000 0.836 105 E HN 0.426 nan 8.360 nan 0.000 0.520 106 E N 0.062 120.166 120.200 -0.160 0.000 2.474 106 E HA 0.153 4.503 4.350 0.001 0.000 0.195 106 E C 0.355 176.865 176.600 -0.150 0.000 1.039 106 E CA -0.045 56.273 56.400 -0.137 0.000 0.881 106 E CB 0.549 30.171 29.700 -0.130 0.000 0.970 106 E HN 0.208 nan 8.360 nan 0.000 0.486 107 L N 1.895 123.005 121.223 -0.188 0.000 2.325 107 L HA 0.242 4.583 4.340 0.001 0.000 0.278 107 L C 0.171 176.971 176.870 -0.117 0.000 1.023 107 L CA -1.060 53.679 54.840 -0.167 0.000 0.811 107 L CB 1.286 43.200 42.059 -0.242 0.000 1.249 107 L HN -0.100 nan 8.230 nan 0.000 0.431 108 D N -0.132 120.214 120.400 -0.090 0.000 2.432 108 D HA 0.224 4.864 4.640 0.001 0.000 0.258 108 D C 0.712 176.972 176.300 -0.067 0.000 1.146 108 D CA -0.682 53.273 54.000 -0.075 0.000 1.015 108 D CB 0.924 41.687 40.800 -0.062 0.000 1.107 108 D HN 0.302 nan 8.370 nan 0.000 0.529 109 S N -0.516 115.147 115.700 -0.061 0.000 2.382 109 S HA -0.207 4.264 4.470 0.001 0.000 0.228 109 S C 1.812 176.380 174.600 -0.054 0.000 1.027 109 S CA 1.227 59.395 58.200 -0.053 0.000 0.991 109 S CB -0.452 62.717 63.200 -0.050 0.000 0.823 109 S HN 0.570 nan 8.310 nan 0.000 0.469 110 S N 1.098 116.765 115.700 -0.055 0.000 2.368 110 S HA -0.109 4.361 4.470 0.001 0.000 0.224 110 S C 1.808 176.362 174.600 -0.077 0.000 1.029 110 S CA 1.065 59.229 58.200 -0.059 0.000 0.988 110 S CB -0.255 62.916 63.200 -0.048 0.000 0.838 110 S HN 0.554 nan 8.310 nan 0.000 0.462 111 E N 0.366 120.524 120.200 -0.069 0.000 2.077 111 E HA -0.130 4.220 4.350 0.001 0.000 0.193 111 E C 2.061 178.609 176.600 -0.087 0.000 0.989 111 E CA 1.235 57.590 56.400 -0.075 0.000 0.800 111 E CB -0.278 29.384 29.700 -0.063 0.000 0.746 111 E HN 0.390 nan 8.360 nan 0.000 0.452 112 L N 1.591 122.777 121.223 -0.061 0.000 2.046 112 L HA -0.174 4.167 4.340 0.001 0.000 0.208 112 L C 2.366 179.200 176.870 -0.060 0.000 1.077 112 L CA 1.739 56.567 54.840 -0.020 0.000 0.747 112 L CB -0.362 41.701 42.059 0.007 0.000 0.896 112 L HN -0.051 nan 8.230 nan 0.000 0.432 113 R N -0.457 119.991 120.500 -0.086 0.000 2.081 113 R HA -0.166 4.175 4.340 0.001 0.000 0.235 113 R C 2.120 178.299 176.300 -0.202 0.000 1.131 113 R CA 1.477 57.512 56.100 -0.108 0.000 0.960 113 R CB -0.429 29.817 30.300 -0.089 0.000 0.856 113 R HN 0.490 nan 8.270 nan 0.000 0.436 114 A N 1.302 123.951 122.820 -0.285 0.000 1.902 114 A HA -0.130 4.190 4.320 0.001 0.000 0.217 114 A C 2.261 179.281 177.584 -0.940 0.000 1.181 114 A CA 1.274 52.953 52.037 -0.597 0.000 0.623 114 A CB -0.530 18.146 19.000 -0.540 0.000 0.818 114 A HN 0.360 nan 8.150 nan 0.000 0.443 115 L N -1.145 119.784 121.223 -0.489 0.000 2.046 115 L HA -0.188 4.152 4.340 0.001 0.000 0.208 115 L C 2.872 179.678 176.870 -0.108 0.000 1.077 115 L CA 1.421 56.130 54.840 -0.218 0.000 0.747 115 L CB -0.488 41.602 42.059 0.051 0.000 0.896 115 L HN 0.359 nan 8.230 nan 0.000 0.432 116 R N -0.023 120.413 120.500 -0.107 0.000 2.096 116 R HA -0.127 4.214 4.340 0.001 0.000 0.235 116 R C 2.274 178.546 176.300 -0.047 0.000 1.127 116 R CA 1.151 57.220 56.100 -0.052 0.000 0.968 116 R CB -0.373 29.898 30.300 -0.049 0.000 0.861 116 R HN 0.355 nan 8.270 nan 0.000 0.440 117 L N -0.400 120.750 121.223 -0.122 0.000 2.056 117 L HA -0.142 4.199 4.340 0.001 0.000 0.207 117 L C 2.172 179.095 176.870 0.088 0.000 1.078 117 L CA 0.996 55.802 54.840 -0.057 0.000 0.749 117 L CB -0.444 41.545 42.059 -0.117 0.000 0.901 117 L HN 0.067 nan 8.230 nan 0.000 0.433 118 F N 0.597 120.559 119.950 0.020 0.000 2.134 118 F HA -0.178 4.349 4.527 0.001 0.000 0.299 118 F C 2.685 178.496 175.800 0.019 0.000 1.097 118 F CA 0.830 58.842 58.000 0.021 0.000 1.264 118 F CB -1.411 37.606 39.000 0.029 0.000 1.001 118 F HN 0.020 nan 8.300 nan 0.000 0.479 119 A N -0.735 122.210 122.820 0.209 0.000 1.877 119 A HA -0.208 4.113 4.320 0.001 0.000 0.216 119 A C 2.382 180.014 177.584 0.080 0.000 1.186 119 A CA 1.867 53.974 52.037 0.116 0.000 0.620 119 A CB -1.485 17.556 19.000 0.068 0.000 0.822 119 A HN 0.470 nan 8.150 nan 0.000 0.443 120 C N -0.198 119.143 119.300 0.067 0.000 2.432 120 C HA -0.028 4.432 4.460 0.001 0.000 0.280 120 C C 2.552 177.575 174.990 0.056 0.000 1.353 120 C CA 0.905 59.951 59.018 0.047 0.000 1.766 120 C CB -1.437 26.322 27.740 0.031 0.000 1.924 120 C HN 0.603 nan 8.230 nan 0.000 0.509 121 N N 0.846 119.596 118.700 0.083 0.000 2.250 121 N HA 0.047 4.788 4.740 0.001 0.000 0.181 121 N C 1.659 177.202 175.510 0.056 0.000 1.017 121 N CA 0.904 53.999 53.050 0.074 0.000 0.866 121 N CB -0.314 38.236 38.487 0.105 0.000 0.985 121 N HN 0.486 nan 8.380 nan 0.000 0.429 122 L N -0.122 121.139 121.223 0.063 0.000 2.056 122 L HA -0.031 4.309 4.340 0.001 0.000 0.207 122 L C 0.547 177.437 176.870 0.034 0.000 1.078 122 L CA 0.779 55.645 54.840 0.043 0.000 0.749 122 L CB -0.065 42.023 42.059 0.048 0.000 0.901 122 L HN 0.105 nan 8.230 nan 0.000 0.433 123 N N -0.775 117.947 118.700 0.036 0.000 2.607 123 N HA 0.139 4.879 4.740 0.001 0.000 0.271 123 N C -2.115 173.411 175.510 0.026 0.000 1.142 123 N CA -1.577 51.489 53.050 0.027 0.000 0.810 123 N CB 1.476 39.977 38.487 0.024 0.000 1.306 123 N HN -0.194 nan 8.380 nan 0.000 0.536 124 P HA -0.094 nan 4.420 nan 0.000 0.221 124 P C 0.840 178.150 177.300 0.016 0.000 1.145 124 P CA 0.872 63.985 63.100 0.020 0.000 0.795 124 P CB 0.430 32.141 31.700 0.018 0.000 0.775 125 S N 0.048 115.757 115.700 0.015 0.000 2.442 125 S HA -0.035 4.436 4.470 0.001 0.000 0.236 125 S C 1.873 176.479 174.600 0.011 0.000 1.007 125 S CA 0.751 58.958 58.200 0.012 0.000 0.965 125 S CB -0.865 62.342 63.200 0.012 0.000 0.773 125 S HN 0.213 nan 8.310 nan 0.000 0.504 126 L N 1.941 123.172 121.223 0.013 0.000 2.376 126 L HA -0.056 4.284 4.340 0.001 0.000 0.219 126 L C 2.554 179.428 176.870 0.006 0.000 1.133 126 L CA 0.858 55.704 54.840 0.010 0.000 0.816 126 L CB -0.753 41.313 42.059 0.012 0.000 0.933 126 L HN 0.416 nan 8.230 nan 0.000 0.449 127 S N -0.803 114.902 115.700 0.008 0.000 2.400 127 S HA -0.216 4.254 4.470 0.001 0.000 0.232 127 S C 1.988 176.590 174.600 0.003 0.000 1.025 127 S CA 1.686 59.889 58.200 0.006 0.000 0.993 127 S CB -0.969 62.236 63.200 0.008 0.000 0.808 127 S HN 0.585 nan 8.310 nan 0.000 0.478 128 T N -1.520 113.037 114.554 0.004 0.000 3.085 128 T HA 0.459 4.809 4.350 0.001 0.000 0.263 128 T C 1.462 176.163 174.700 0.003 0.000 1.127 128 T CA 0.531 62.633 62.100 0.004 0.000 1.103 128 T CB -0.179 68.692 68.868 0.005 0.000 0.921 128 T HN 0.563 nan 8.240 nan 0.000 0.510 129 A N 0.457 123.278 122.820 0.001 0.000 2.390 129 A HA 0.666 4.986 4.320 0.001 0.000 0.232 129 A C 0.509 178.089 177.584 -0.007 0.000 1.233 129 A CA -0.331 51.705 52.037 -0.001 0.000 0.907 129 A CB 0.169 19.169 19.000 -0.000 0.000 0.967 129 A HN 0.518 nan 8.150 nan 0.000 0.512 130 L N 0.074 121.293 121.223 -0.007 0.000 2.388 130 L HA 0.641 4.982 4.340 0.001 0.000 0.264 130 L C -0.079 176.786 176.870 -0.010 0.000 0.998 130 L CA -0.542 54.291 54.840 -0.012 0.000 0.817 130 L CB 2.456 44.505 42.059 -0.016 0.000 1.338 130 L HN 0.249 nan 8.230 nan 0.000 0.414 131 S N -0.749 114.944 115.700 -0.011 0.000 2.705 131 S HA 0.351 4.821 4.470 0.001 0.000 0.280 131 S C 0.167 174.759 174.600 -0.013 0.000 1.174 131 S CA -0.867 57.327 58.200 -0.010 0.000 0.823 131 S CB 1.601 64.797 63.200 -0.006 0.000 1.162 131 S HN 0.663 nan 8.310 nan 0.000 0.487 132 E N 0.816 121.008 120.200 -0.013 0.000 2.463 132 E HA -0.056 4.295 4.350 0.001 0.000 0.201 132 E C 1.205 177.798 176.600 -0.013 0.000 1.045 132 E CA 1.142 57.532 56.400 -0.016 0.000 0.872 132 E CB -0.178 29.512 29.700 -0.017 0.000 0.797 132 E HN 0.683 nan 8.360 nan 0.000 0.538 133 S N -0.585 115.110 115.700 -0.008 0.000 2.540 133 S HA 0.117 4.588 4.470 0.001 0.000 0.218 133 S C 0.767 175.369 174.600 0.003 0.000 0.977 133 S CA -0.564 57.635 58.200 -0.002 0.000 0.918 133 S CB 0.532 63.733 63.200 0.001 0.000 0.806 133 S HN -0.130 nan 8.310 nan 0.000 0.496 134 S N 3.043 118.741 115.700 -0.003 0.000 2.516 134 S HA 0.267 4.738 4.470 0.001 0.000 0.282 134 S C 0.477 175.079 174.600 0.004 0.000 1.286 134 S CA -0.425 57.771 58.200 -0.007 0.000 1.066 134 S CB 0.376 63.564 63.200 -0.020 0.000 0.884 134 S HN 0.464 nan 8.310 nan 0.000 0.491 135 R N 1.056 121.562 120.500 0.008 0.000 2.649 135 R HA 0.214 4.555 4.340 0.001 0.000 0.270 135 R C 1.035 177.343 176.300 0.013 0.000 1.105 135 R CA -0.583 55.544 56.100 0.044 0.000 1.193 135 R CB 0.194 30.524 30.300 0.050 0.000 1.120 135 R HN 0.631 nan 8.270 nan 0.000 0.561 136 F N 1.773 121.666 119.950 -0.095 0.000 2.126 136 F HA -0.223 4.305 4.527 0.001 0.000 0.299 136 F C 1.939 177.590 175.800 -0.248 0.000 1.096 136 F CA 1.910 59.824 58.000 -0.143 0.000 1.255 136 F CB -0.281 38.635 39.000 -0.141 0.000 0.997 136 F HN 0.341 nan 8.300 nan 0.000 0.479 137 V N -1.888 117.798 119.914 -0.381 0.000 2.490 137 V HA -0.226 3.895 4.120 0.001 0.000 0.250 137 V C 1.910 177.723 176.094 -0.468 0.000 1.061 137 V CA 2.106 63.935 62.300 -0.785 0.000 1.064 137 V CB -1.133 30.133 31.823 -0.930 0.000 0.670 137 V HN 0.415 nan 8.190 nan 0.000 0.461 138 E N 0.428 120.472 120.200 -0.260 0.000 2.152 138 E HA -0.075 4.276 4.350 0.001 0.000 0.192 138 E C 2.025 178.524 176.600 -0.167 0.000 0.983 138 E CA 1.208 57.522 56.400 -0.145 0.000 0.818 138 E CB -0.194 29.459 29.700 -0.077 0.000 0.758 138 E HN 0.566 nan 8.360 nan 0.000 0.467 139 L N 0.621 121.700 121.223 -0.241 0.000 2.056 139 L HA -0.141 4.200 4.340 0.001 0.000 0.207 139 L C 2.105 178.808 176.870 -0.278 0.000 1.078 139 L CA 1.404 56.104 54.840 -0.234 0.000 0.749 139 L CB -0.353 41.552 42.059 -0.257 0.000 0.901 139 L HN -0.060 nan 8.230 nan 0.000 0.433 140 V N -0.137 119.501 119.914 -0.459 0.000 2.295 140 V HA -0.316 3.804 4.120 0.001 0.000 0.246 140 V C 2.625 178.673 176.094 -0.077 0.000 1.049 140 V CA 2.132 64.248 62.300 -0.308 0.000 1.024 140 V CB -0.636 30.945 31.823 -0.403 0.000 0.648 140 V HN 0.457 nan 8.190 nan 0.000 0.447 141 L N -0.016 121.174 121.223 -0.055 0.000 2.083 141 L HA -0.164 4.177 4.340 0.001 0.000 0.209 141 L C 2.738 179.589 176.870 -0.033 0.000 1.083 141 L CA 1.511 56.325 54.840 -0.043 0.000 0.752 141 L CB -0.821 41.186 42.059 -0.086 0.000 0.899 141 L HN 0.377 nan 8.230 nan 0.000 0.433 142 A N 0.225 123.018 122.820 -0.046 0.000 1.902 142 A HA -0.170 4.150 4.320 0.001 0.000 0.217 142 A C 2.245 179.822 177.584 -0.011 0.000 1.181 142 A CA 1.441 53.464 52.037 -0.024 0.000 0.623 142 A CB -0.658 18.323 19.000 -0.033 0.000 0.818 142 A HN 0.357 nan 8.150 nan 0.000 0.443 143 L N -0.887 120.325 121.223 -0.019 0.000 2.093 143 L HA -0.185 4.156 4.340 0.001 0.000 0.208 143 L C 2.606 179.489 176.870 0.022 0.000 1.085 143 L CA 1.521 56.363 54.840 0.004 0.000 0.755 143 L CB -0.539 41.522 42.059 0.002 0.000 0.904 143 L HN 0.463 nan 8.230 nan 0.000 0.435 144 E N 0.067 120.285 120.200 0.031 0.000 2.077 144 E HA -0.195 4.156 4.350 0.001 0.000 0.193 144 E C 1.803 178.425 176.600 0.036 0.000 0.989 144 E CA 1.042 57.469 56.400 0.045 0.000 0.800 144 E CB -0.066 29.674 29.700 0.067 0.000 0.746 144 E HN 0.457 nan 8.360 nan 0.000 0.452 145 N N 0.423 119.142 118.700 0.032 0.000 2.364 145 N HA -0.117 4.624 4.740 0.001 0.000 0.183 145 N C 1.605 177.130 175.510 0.025 0.000 1.022 145 N CA 1.109 54.180 53.050 0.035 0.000 0.883 145 N CB 0.186 38.694 38.487 0.035 0.000 0.965 145 N HN 0.178 nan 8.380 nan 0.000 0.438 146 V N -4.565 115.361 119.914 0.020 0.000 3.483 146 V HA 0.544 4.664 4.120 0.001 0.000 0.301 146 V C 1.173 177.275 176.094 0.014 0.000 1.389 146 V CA 0.263 62.573 62.300 0.016 0.000 1.101 146 V CB -0.039 31.793 31.823 0.015 0.000 0.971 146 V HN 0.177 nan 8.190 nan 0.000 0.434 147 G N 0.920 109.729 108.800 0.015 0.000 2.143 147 G HA2 -0.270 3.691 3.960 0.001 0.000 0.249 147 G HA3 -0.270 3.691 3.960 0.001 0.000 0.249 147 G C 0.489 175.396 174.900 0.011 0.000 0.981 147 G CA 0.637 45.743 45.100 0.009 0.000 0.665 147 G HN 0.517 nan 8.290 nan 0.000 0.528 148 L N -0.493 120.741 121.223 0.019 0.000 2.240 148 L HA 0.302 4.643 4.340 0.001 0.000 0.211 148 L C 1.502 178.391 176.870 0.032 0.000 1.106 148 L CA 1.431 56.285 54.840 0.025 0.000 0.793 148 L CB 0.033 42.109 42.059 0.030 0.000 0.927 148 L HN 0.551 nan 8.230 nan 0.000 0.446 149 V N -4.452 115.484 119.914 0.036 0.000 3.114 149 V HA 0.879 4.999 4.120 0.001 0.000 0.308 149 V C -0.601 175.496 176.094 0.005 0.000 1.168 149 V CA -0.428 61.899 62.300 0.046 0.000 1.015 149 V CB 1.877 33.764 31.823 0.107 0.000 1.050 149 V HN 0.077 nan 8.190 nan 0.000 0.433 150 S N 0.729 116.385 115.700 -0.073 0.000 2.643 150 S HA 0.684 5.154 4.470 0.001 0.000 0.270 150 S C -2.793 171.481 174.600 -0.545 0.000 1.166 150 S CA -0.761 57.308 58.200 -0.218 0.000 0.815 150 S CB 1.264 64.380 63.200 -0.140 0.000 1.139 150 S HN 0.502 nan 8.310 nan 0.000 0.472 151 P HA 0.086 nan 4.420 nan 0.000 0.225 151 P C 0.864 178.031 177.300 -0.223 0.000 1.148 151 P CA 1.037 63.611 63.100 -0.877 0.000 0.779 151 P CB -0.001 31.420 31.700 -0.464 0.000 0.780 152 S N -2.418 113.181 115.700 -0.168 0.000 2.502 152 S HA 0.116 4.587 4.470 0.001 0.000 0.215 152 S C 0.802 175.379 174.600 -0.038 0.000 1.009 152 S CA 0.019 58.168 58.200 -0.085 0.000 0.908 152 S CB 0.041 63.161 63.200 -0.134 0.000 0.801 152 S HN 0.027 nan 8.310 nan 0.000 0.505 153 S N 1.394 117.077 115.700 -0.027 0.000 2.779 153 S HA 0.435 4.905 4.470 0.001 0.000 0.293 153 S C -0.103 174.542 174.600 0.075 0.000 1.150 153 S CA -0.652 57.562 58.200 0.022 0.000 1.057 153 S CB 1.223 64.421 63.200 -0.003 0.000 1.021 153 S HN 0.196 nan 8.310 nan 0.000 0.485 154 V N 2.760 122.761 119.914 0.145 0.000 3.252 154 V HA 0.299 4.419 4.120 0.001 0.000 0.320 154 V C 1.551 177.736 176.094 0.150 0.000 1.459 154 V CA 0.552 62.966 62.300 0.190 0.000 1.095 154 V CB -0.348 31.661 31.823 0.310 0.000 0.997 154 V HN 0.804 nan 8.190 nan 0.000 0.469 155 S N 0.590 116.355 115.700 0.108 0.000 2.400 155 S HA -0.175 4.296 4.470 0.001 0.000 0.232 155 S C 1.716 176.363 174.600 0.077 0.000 1.025 155 S CA 1.755 60.006 58.200 0.085 0.000 0.993 155 S CB -0.635 62.600 63.200 0.058 0.000 0.808 155 S HN 0.477 nan 8.310 nan 0.000 0.478 156 V N 1.830 121.788 119.914 0.074 0.000 2.343 156 V HA -0.101 4.019 4.120 0.001 0.000 0.247 156 V C 2.561 178.708 176.094 0.089 0.000 1.051 156 V CA 1.812 64.152 62.300 0.067 0.000 1.036 156 V CB -0.748 31.111 31.823 0.059 0.000 0.654 156 V HN 0.466 nan 8.190 nan 0.000 0.451 157 L N -0.306 120.987 121.223 0.117 0.000 2.093 157 L HA -0.122 4.219 4.340 0.001 0.000 0.208 157 L C 2.667 179.627 176.870 0.150 0.000 1.085 157 L CA 1.384 56.315 54.840 0.151 0.000 0.755 157 L CB -0.604 41.564 42.059 0.182 0.000 0.904 157 L HN 0.370 nan 8.230 nan 0.000 0.435 158 A N -0.207 122.691 122.820 0.131 0.000 1.902 158 A HA -0.245 4.075 4.320 0.001 0.000 0.217 158 A C 1.874 179.507 177.584 0.081 0.000 1.181 158 A CA 1.994 54.097 52.037 0.110 0.000 0.623 158 A CB -0.508 18.554 19.000 0.103 0.000 0.818 158 A HN 0.367 nan 8.150 nan 0.000 0.443 159 D N -0.377 120.061 120.400 0.064 0.000 2.117 159 D HA -0.146 4.495 4.640 0.001 0.000 0.197 159 D C 1.995 178.303 176.300 0.014 0.000 0.987 159 D CA 1.466 55.482 54.000 0.026 0.000 0.829 159 D CB -0.372 40.434 40.800 0.010 0.000 0.961 159 D HN 0.509 nan 8.370 nan 0.000 0.460 160 M N -0.090 119.550 119.600 0.067 0.000 2.117 160 M HA -0.101 4.380 4.480 0.001 0.000 0.262 160 M C 2.254 178.664 176.300 0.185 0.000 1.065 160 M CA 1.016 56.394 55.300 0.131 0.000 1.114 160 M CB -0.155 32.598 32.600 0.255 0.000 1.361 160 M HN -0.025 nan 8.290 nan 0.000 0.408 161 L N -0.786 120.529 121.223 0.153 0.000 2.093 161 L HA -0.176 4.165 4.340 0.001 0.000 0.208 161 L C 2.668 179.591 176.870 0.088 0.000 1.085 161 L CA 1.107 56.023 54.840 0.128 0.000 0.755 161 L CB -0.600 41.516 42.059 0.095 0.000 0.904 161 L HN 0.298 nan 8.230 nan 0.000 0.435 162 R N -0.241 120.292 120.500 0.055 0.000 2.075 162 R HA -0.144 4.196 4.340 0.001 0.000 0.232 162 R C 2.187 178.493 176.300 0.010 0.000 1.126 162 R CA 1.885 58.001 56.100 0.027 0.000 0.963 162 R CB -0.225 30.082 30.300 0.012 0.000 0.858 162 R HN 0.233 nan 8.270 nan 0.000 0.435 163 T N 1.522 116.057 114.554 -0.032 0.000 2.788 163 T HA -0.152 4.198 4.350 0.001 0.000 0.268 163 T C 1.496 176.219 174.700 0.038 0.000 1.044 163 T CA 1.094 63.128 62.100 -0.110 0.000 1.139 163 T CB -0.151 68.452 68.868 -0.442 0.000 0.867 163 T HN 0.155 nan 8.240 nan 0.000 0.454 164 L N 0.919 122.250 121.223 0.181 0.000 2.551 164 L HA 0.207 4.547 4.340 0.001 0.000 0.228 164 L C 1.137 178.074 176.870 0.112 0.000 1.153 164 L CA 1.163 56.146 54.840 0.239 0.000 0.851 164 L CB -0.478 41.729 42.059 0.246 0.000 0.959 164 L HN 0.169 nan 8.230 nan 0.000 0.451 165 R N -1.534 119.009 120.500 0.071 0.000 3.919 165 R HA -0.131 4.210 4.340 0.001 0.000 0.412 165 R C -0.178 176.141 176.300 0.033 0.000 1.102 165 R CA 0.472 56.597 56.100 0.041 0.000 1.082 165 R CB -1.470 28.852 30.300 0.037 0.000 1.671 165 R HN 0.207 nan 8.270 nan 0.000 0.540 166 R N 1.463 121.986 120.500 0.038 0.000 4.071 166 R HA 0.112 4.453 4.340 0.001 0.000 0.220 166 R C 0.973 177.286 176.300 0.022 0.000 1.614 166 R CA -0.197 55.915 56.100 0.020 0.000 1.505 166 R CB 0.013 30.319 30.300 0.010 0.000 1.384 166 R HN 0.067 nan 8.270 nan 0.000 0.758 167 L N 1.054 122.289 121.223 0.020 0.000 2.265 167 L HA -0.201 4.139 4.340 0.001 0.000 0.215 167 L C 2.036 178.919 176.870 0.021 0.000 1.117 167 L CA 1.640 56.493 54.840 0.022 0.000 0.782 167 L CB -0.396 41.674 42.059 0.018 0.000 0.914 167 L HN 0.413 nan 8.230 nan 0.000 0.441 168 D N -0.504 119.904 120.400 0.014 0.000 2.117 168 D HA -0.209 4.431 4.640 0.001 0.000 0.198 168 D C 2.108 178.417 176.300 0.014 0.000 0.982 168 D CA 1.287 55.294 54.000 0.012 0.000 0.828 168 D CB -0.539 40.262 40.800 0.002 0.000 0.967 168 D HN 0.342 nan 8.370 nan 0.000 0.464 169 L N 0.296 121.522 121.223 0.005 0.000 2.109 169 L HA -0.061 4.279 4.340 0.001 0.000 0.207 169 L C 3.090 179.981 176.870 0.036 0.000 1.086 169 L CA 0.818 55.659 54.840 0.002 0.000 0.760 169 L CB -0.539 41.499 42.059 -0.035 0.000 0.910 169 L HN 0.243 nan 8.230 nan 0.000 0.437 170 C N 0.201 119.527 119.300 0.043 0.000 2.413 170 C HA -0.241 4.219 4.460 0.001 0.000 0.276 170 C C 2.970 178.001 174.990 0.068 0.000 1.236 170 C CA 1.629 60.684 59.018 0.061 0.000 1.735 170 C CB -0.653 27.118 27.740 0.051 0.000 2.031 170 C HN 0.613 nan 8.230 nan 0.000 0.474 171 Q N -0.294 119.539 119.800 0.054 0.000 2.135 171 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 171 Q C 2.348 178.395 176.000 0.078 0.000 0.981 171 Q CA 1.952 57.789 55.803 0.058 0.000 0.856 171 Q CB -0.255 28.508 28.738 0.043 0.000 0.902 171 Q HN 0.774 nan 8.270 nan 0.000 0.425 172 Q N -0.306 119.540 119.800 0.077 0.000 2.096 172 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 172 Q C 2.073 178.169 176.000 0.159 0.000 0.982 172 Q CA 1.243 57.107 55.803 0.101 0.000 0.850 172 Q CB 0.022 28.803 28.738 0.072 0.000 0.901 172 Q HN 0.319 nan 8.270 nan 0.000 0.422 173 L N -0.595 120.721 121.223 0.155 0.000 2.109 173 L HA -0.134 4.206 4.340 0.001 0.000 0.207 173 L C 2.200 179.208 176.870 0.229 0.000 1.086 173 L CA 1.064 56.038 54.840 0.222 0.000 0.760 173 L CB -0.518 41.655 42.059 0.189 0.000 0.910 173 L HN 0.029 nan 8.230 nan 0.000 0.437 174 V N -0.622 119.381 119.914 0.149 0.000 2.343 174 V HA -0.282 3.839 4.120 0.001 0.000 0.247 174 V C 2.394 178.549 176.094 0.101 0.000 1.051 174 V CA 1.696 64.062 62.300 0.110 0.000 1.036 174 V CB -0.471 31.397 31.823 0.075 0.000 0.654 174 V HN 0.476 nan 8.190 nan 0.000 0.451 175 E N -0.926 119.341 120.200 0.111 0.000 2.110 175 E HA -0.258 4.093 4.350 0.001 0.000 0.193 175 E C 2.104 178.772 176.600 0.113 0.000 0.988 175 E CA 1.674 58.130 56.400 0.094 0.000 0.804 175 E CB -0.265 29.492 29.700 0.096 0.000 0.745 175 E HN 0.770 nan 8.360 nan 0.000 0.458 176 Y N 1.889 122.256 120.300 0.112 0.000 2.145 176 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 176 Y C 2.173 178.172 175.900 0.165 0.000 1.145 176 Y CA 1.988 60.185 58.100 0.162 0.000 1.148 176 Y CB -0.183 38.378 38.460 0.168 0.000 0.981 176 Y HN -0.035 nan 8.280 nan 0.000 0.507 177 E N -0.581 119.544 120.200 -0.125 0.000 2.077 177 E HA -0.248 4.102 4.350 0.001 0.000 0.193 177 E C 2.117 178.618 176.600 -0.166 0.000 0.989 177 E CA 1.418 57.701 56.400 -0.195 0.000 0.800 177 E CB -0.018 29.699 29.700 0.027 0.000 0.746 177 E HN 0.514 nan 8.360 nan 0.000 0.452 178 Q N 0.242 119.995 119.800 -0.079 0.000 2.119 178 Q HA -0.171 4.169 4.340 0.001 0.000 0.201 178 Q C 2.117 178.067 176.000 -0.083 0.000 0.972 178 Q CA 1.334 57.106 55.803 -0.051 0.000 0.847 178 Q CB -0.195 28.533 28.738 -0.016 0.000 0.903 178 Q HN 0.479 nan 8.270 nan 0.000 0.433 179 Q N 0.231 119.958 119.800 -0.122 0.000 2.079 179 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 179 Q C 1.993 177.849 176.000 -0.241 0.000 0.974 179 Q CA 1.394 57.099 55.803 -0.165 0.000 0.840 179 Q CB -0.034 28.623 28.738 -0.135 0.000 0.898 179 Q HN 0.249 nan 8.270 nan 0.000 0.430 180 E N 1.171 121.211 120.200 -0.266 0.000 2.077 180 E HA -0.244 4.106 4.350 0.001 0.000 0.193 180 E C 1.885 178.463 176.600 -0.036 0.000 0.989 180 E CA 1.537 57.850 56.400 -0.145 0.000 0.800 180 E CB -0.092 29.445 29.700 -0.273 0.000 0.746 180 E HN 0.328 nan 8.360 nan 0.000 0.452 181 Q N -0.449 119.328 119.800 -0.038 0.000 2.084 181 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 181 Q C 2.049 178.123 176.000 0.123 0.000 0.978 181 Q CA 1.717 57.561 55.803 0.068 0.000 0.844 181 Q CB -0.311 28.454 28.738 0.045 0.000 0.898 181 Q HN 0.366 nan 8.270 nan 0.000 0.426 182 A N 0.940 123.801 122.820 0.069 0.000 1.898 182 A HA -0.165 4.155 4.320 0.001 0.000 0.216 182 A C 2.070 179.728 177.584 0.124 0.000 1.181 182 A CA 1.322 53.434 52.037 0.126 0.000 0.620 182 A CB -0.435 18.565 19.000 -0.000 0.000 0.819 182 A HN 0.354 nan 8.150 nan 0.000 0.442 183 R N -2.096 118.416 120.500 0.019 0.000 2.073 183 R HA -0.152 4.189 4.340 0.001 0.000 0.234 183 R C 2.205 178.538 176.300 0.056 0.000 1.134 183 R CA 1.757 57.861 56.100 0.006 0.000 0.952 183 R CB -0.552 29.701 30.300 -0.078 0.000 0.850 183 R HN 0.708 nan 8.270 nan 0.000 0.433 184 Y N 1.576 121.869 120.300 -0.012 0.000 2.163 184 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 184 Y C 2.076 177.946 175.900 -0.051 0.000 1.136 184 Y CA 1.448 59.534 58.100 -0.023 0.000 1.147 184 Y CB -0.068 38.376 38.460 -0.027 0.000 0.987 184 Y HN -0.146 nan 8.280 nan 0.000 0.509 185 R N -1.592 118.726 120.500 -0.304 0.000 2.115 185 R HA -0.102 4.239 4.340 0.001 0.000 0.226 185 R C 0.798 176.700 176.300 -0.663 0.000 1.100 185 R CA 1.555 57.324 56.100 -0.551 0.000 0.980 185 R CB -0.236 29.863 30.300 -0.335 0.000 0.875 185 R HN 0.408 nan 8.270 nan 0.000 0.445 186 Y N -2.474 117.732 120.300 -0.157 0.000 2.612 186 Y HA 0.195 4.746 4.550 0.001 0.000 0.250 186 Y C 0.908 176.750 175.900 -0.098 0.000 1.175 186 Y CA -0.568 57.463 58.100 -0.115 0.000 1.205 186 Y CB 0.821 39.233 38.460 -0.080 0.000 1.201 186 Y HN 0.004 nan 8.280 nan 0.000 0.532 187 C N -0.608 118.681 119.300 -0.018 0.000 3.911 187 C HA 0.388 4.848 4.460 0.001 0.000 0.318 187 C C 0.432 175.392 174.990 -0.050 0.000 1.643 187 C CA -0.988 58.022 59.018 -0.014 0.000 1.845 187 C CB -0.795 26.951 27.740 0.010 0.000 2.981 187 C HN 0.461 nan 8.230 nan 0.000 0.656 195 H N 0.000 119.156 119.070 0.144 0.000 2.539 195 H HA 0.000 4.557 4.556 0.001 0.000 0.296 195 H CA 0.000 56.071 56.048 0.038 0.000 1.023 195 H CB 0.000 29.781 29.762 0.032 0.000 1.292 195 H HN 0.000 nan 8.280 nan 0.000 0.496