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 2rce_1_C DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDKSXXX ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGR 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.799 175.800 -0.002 0.000 0.967 37 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 37 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 38 D N 0.939 121.440 120.400 0.167 0.000 2.312 38 D HA 0.041 4.682 4.640 0.000 0.000 0.211 38 D C 0.225 176.563 176.300 0.064 0.000 0.964 38 D CA 1.081 55.139 54.000 0.097 0.000 0.877 38 D CB 0.323 41.162 40.800 0.065 0.000 0.924 38 D HN -0.011 nan 8.370 nan 0.000 0.515 39 S N 0.320 116.056 115.700 0.059 0.000 2.594 39 S HA 0.246 4.716 4.470 0.000 0.000 0.322 39 S C 0.230 174.858 174.600 0.047 0.000 1.085 39 S CA -0.725 57.499 58.200 0.040 0.000 1.116 39 S CB 1.680 64.892 63.200 0.021 0.000 0.979 39 S HN 0.142 nan 8.310 nan 0.000 0.465 40 T N -0.395 114.185 114.554 0.043 0.000 2.881 40 T HA 0.423 4.773 4.350 0.000 0.000 0.278 40 T C -0.057 174.659 174.700 0.026 0.000 0.982 40 T CA -0.744 61.382 62.100 0.043 0.000 0.989 40 T CB 0.902 69.793 68.868 0.038 0.000 1.058 40 T HN 0.322 nan 8.240 nan 0.000 0.529 41 D N 0.265 120.679 120.400 0.023 0.000 2.427 41 D HA 0.134 4.775 4.640 0.000 0.000 0.224 41 D C -0.305 175.999 176.300 0.006 0.000 1.157 41 D CA -0.089 53.919 54.000 0.014 0.000 0.828 41 D CB 0.323 41.132 40.800 0.016 0.000 0.974 41 D HN 0.577 nan 8.370 nan 0.000 0.498 42 E N 1.323 121.525 120.200 0.004 0.000 2.480 42 E HA 0.032 4.382 4.350 0.000 0.000 0.258 42 E C 0.416 177.012 176.600 -0.007 0.000 0.984 42 E CA 0.479 56.878 56.400 -0.003 0.000 0.930 42 E CB 0.446 30.145 29.700 -0.002 0.000 0.936 42 E HN 0.065 nan 8.360 nan 0.000 0.466 43 T N 1.250 115.795 114.554 -0.014 0.000 2.841 43 T HA 0.609 4.959 4.350 0.000 0.000 0.283 43 T C -2.102 172.579 174.700 -0.032 0.000 1.000 43 T CA -1.939 60.148 62.100 -0.021 0.000 0.977 43 T CB 1.145 69.999 68.868 -0.024 0.000 0.979 43 T HN 0.200 nan 8.240 nan 0.000 0.446 44 P HA 0.379 nan 4.420 nan 0.000 0.269 44 P C -0.085 177.169 177.300 -0.077 0.000 1.209 44 P CA -0.515 62.558 63.100 -0.046 0.000 0.776 44 P CB 0.129 31.807 31.700 -0.037 0.000 0.876 45 A N 1.621 124.385 122.820 -0.093 0.000 2.540 45 A HA 0.398 4.718 4.320 0.000 0.000 0.239 45 A C 0.504 177.950 177.584 -0.230 0.000 1.061 45 A CA 0.441 52.381 52.037 -0.162 0.000 0.758 45 A CB -0.436 18.479 19.000 -0.141 0.000 0.991 45 A HN 0.618 nan 8.150 nan 0.000 0.502 46 S N 0.910 116.384 115.700 -0.376 0.000 2.543 46 S HA 0.541 5.011 4.470 0.000 0.000 0.274 46 S C -0.960 173.316 174.600 -0.541 0.000 1.149 46 S CA -0.507 57.479 58.200 -0.356 0.000 0.866 46 S CB 0.605 63.714 63.200 -0.152 0.000 1.111 46 S HN 0.550 nan 8.310 nan 0.000 0.457 47 Y N 3.012 123.314 120.300 0.003 0.000 2.681 47 Y HA 0.366 4.916 4.550 0.000 0.000 0.267 47 Y C 2.012 177.913 175.900 0.001 0.000 1.166 47 Y CA -0.415 57.686 58.100 0.001 0.000 1.209 47 Y CB 0.087 38.548 38.460 0.001 0.000 1.161 47 Y HN 0.720 nan 8.280 nan 0.000 0.534 48 N N 0.872 119.607 118.700 0.058 0.000 2.205 48 N HA -0.189 4.551 4.740 0.000 0.000 0.186 48 N C 1.899 177.434 175.510 0.042 0.000 1.015 48 N CA 0.962 54.039 53.050 0.044 0.000 0.862 48 N CB 0.059 38.554 38.487 0.014 0.000 0.986 48 N HN 0.443 nan 8.380 nan 0.000 0.429 49 L N 1.679 122.924 121.223 0.037 0.000 2.012 49 L HA -0.114 4.226 4.340 0.000 0.000 0.210 49 L C 2.446 179.341 176.870 0.042 0.000 1.073 49 L CA 2.080 56.940 54.840 0.033 0.000 0.748 49 L CB -1.090 40.986 42.059 0.028 0.000 0.891 49 L HN 0.190 nan 8.230 nan 0.000 0.431 50 A N -1.299 121.562 122.820 0.068 0.000 1.940 50 A HA -0.160 4.160 4.320 0.000 0.000 0.219 50 A C 2.260 179.867 177.584 0.038 0.000 1.176 50 A CA 2.056 54.124 52.037 0.053 0.000 0.631 50 A CB -1.111 17.932 19.000 0.072 0.000 0.814 50 A HN 0.344 nan 8.150 nan 0.000 0.446 51 V N 0.022 119.966 119.914 0.051 0.000 2.261 51 V HA -0.279 3.841 4.120 0.000 0.000 0.246 51 V C 2.613 178.723 176.094 0.026 0.000 1.047 51 V CA 2.255 64.577 62.300 0.038 0.000 1.015 51 V CB -0.845 31.006 31.823 0.046 0.000 0.642 51 V HN 0.536 nan 8.190 nan 0.000 0.446 52 R N -0.280 120.236 120.500 0.026 0.000 2.105 52 R HA -0.139 4.201 4.340 0.000 0.000 0.239 52 R C 2.508 178.817 176.300 0.015 0.000 1.135 52 R CA 1.476 57.588 56.100 0.019 0.000 0.967 52 R CB -0.327 29.983 30.300 0.017 0.000 0.861 52 R HN 0.498 nan 8.270 nan 0.000 0.442 53 R N -0.393 120.115 120.500 0.013 0.000 2.093 53 R HA 0.032 4.372 4.340 0.000 0.000 0.224 53 R C 2.044 178.345 176.300 0.001 0.000 1.101 53 R CA 1.258 57.361 56.100 0.006 0.000 0.979 53 R CB 0.035 30.336 30.300 0.002 0.000 0.877 53 R HN 0.174 nan 8.270 nan 0.000 0.441 54 A N 0.366 123.187 122.820 0.002 0.000 1.963 54 A HA 0.267 4.587 4.320 0.000 0.000 0.207 54 A C 2.152 179.737 177.584 0.002 0.000 1.243 54 A CA 0.593 52.627 52.037 -0.004 0.000 0.728 54 A CB -0.216 18.777 19.000 -0.012 0.000 0.895 54 A HN 0.265 nan 8.150 nan 0.000 0.467 55 A N 0.843 123.668 122.820 0.009 0.000 1.940 55 A HA -0.021 4.299 4.320 0.000 0.000 0.219 55 A C -0.005 177.589 177.584 0.017 0.000 1.176 55 A CA 1.929 53.973 52.037 0.013 0.000 0.631 55 A CB -1.660 17.351 19.000 0.018 0.000 0.814 55 A HN 0.417 nan 8.150 nan 0.000 0.446 56 P HA -0.110 nan 4.420 nan 0.000 0.219 56 P C 1.288 178.604 177.300 0.026 0.000 1.146 56 P CA 1.749 64.864 63.100 0.024 0.000 0.808 56 P CB -0.031 31.683 31.700 0.022 0.000 0.779 57 A N -1.401 121.430 122.820 0.017 0.000 2.218 57 A HA 0.123 4.443 4.320 0.000 0.000 0.209 57 A C 0.761 178.353 177.584 0.014 0.000 1.168 57 A CA 0.282 52.328 52.037 0.015 0.000 0.804 57 A CB -0.382 18.623 19.000 0.007 0.000 0.834 57 A HN 0.014 nan 8.150 nan 0.000 0.482 58 V N 1.733 121.654 119.914 0.013 0.000 2.383 58 V HA 0.409 4.529 4.120 0.000 0.000 0.275 58 V C 0.218 176.319 176.094 0.012 0.000 1.036 58 V CA -0.480 61.824 62.300 0.006 0.000 0.889 58 V CB 0.915 32.738 31.823 -0.001 0.000 0.985 58 V HN 0.332 nan 8.190 nan 0.000 0.459 59 V N 2.507 122.425 119.914 0.006 0.000 2.850 59 V HA 0.704 4.824 4.120 0.000 0.000 0.315 59 V C -0.261 175.818 176.094 -0.024 0.000 1.064 59 V CA -1.044 61.267 62.300 0.017 0.000 0.979 59 V CB 2.079 33.926 31.823 0.040 0.000 1.039 59 V HN 0.731 nan 8.190 nan 0.000 0.452 60 N N 1.585 120.273 118.700 -0.020 0.000 2.434 60 N HA 0.557 5.297 4.740 0.000 0.000 0.272 60 N C -0.701 174.669 175.510 -0.233 0.000 1.040 60 N CA -0.257 52.701 53.050 -0.154 0.000 0.956 60 N CB 1.602 40.038 38.487 -0.085 0.000 1.108 60 N HN 0.663 nan 8.380 nan 0.000 0.481 61 V N 3.071 122.756 119.914 -0.381 0.000 2.417 61 V HA 0.363 4.483 4.120 0.000 0.000 0.291 61 V C -0.891 174.929 176.094 -0.457 0.000 1.024 61 V CA -0.682 61.458 62.300 -0.266 0.000 0.861 61 V CB 0.303 32.033 31.823 -0.154 0.000 0.985 61 V HN 0.486 nan 8.190 nan 0.000 0.436 62 Y N 2.931 123.234 120.300 0.005 0.000 2.328 62 Y HA 0.432 4.982 4.550 0.000 0.000 0.336 62 Y C 0.417 176.322 175.900 0.008 0.000 0.960 62 Y CA -0.703 57.403 58.100 0.009 0.000 1.134 62 Y CB 1.420 39.889 38.460 0.015 0.000 1.166 62 Y HN 0.594 nan 8.280 nan 0.000 0.464 63 N N 4.276 123.049 118.700 0.122 0.000 2.420 63 N HA 0.265 5.005 4.740 0.000 0.000 0.249 63 N C -1.001 174.566 175.510 0.095 0.000 1.033 63 N CA -0.378 52.721 53.050 0.081 0.000 0.944 63 N CB 0.403 38.916 38.487 0.043 0.000 1.113 63 N HN 0.693 nan 8.380 nan 0.000 0.502 64 R N 1.780 122.326 120.500 0.078 0.000 2.494 64 R HA 0.603 4.943 4.340 0.000 0.000 0.305 64 R C -0.027 176.296 176.300 0.038 0.000 0.959 64 R CA -0.984 55.151 56.100 0.059 0.000 0.864 64 R CB 1.816 32.147 30.300 0.051 0.000 1.159 64 R HN 0.537 nan 8.270 nan 0.000 0.446 65 G N 2.691 111.508 108.800 0.029 0.000 2.452 65 G HA2 0.498 4.458 3.960 0.000 0.000 0.324 65 G HA3 0.498 4.458 3.960 0.000 0.000 0.324 65 G C -0.688 174.214 174.900 0.003 0.000 1.214 65 G CA -0.820 44.290 45.100 0.017 0.000 0.947 65 G HN 0.434 nan 8.290 nan 0.000 0.478 66 L N 0.905 122.126 121.223 -0.003 0.000 2.331 66 L HA 0.555 4.895 4.340 0.000 0.000 0.278 66 L C 0.028 176.885 176.870 -0.023 0.000 1.106 66 L CA -1.194 53.635 54.840 -0.019 0.000 0.824 66 L CB 0.819 42.869 42.059 -0.015 0.000 1.142 66 L HN 0.506 nan 8.230 nan 0.000 0.443 67 N N 0.990 119.665 118.700 -0.042 0.000 2.417 67 N HA 0.303 5.043 4.740 0.000 0.000 0.300 67 N C -0.033 175.449 175.510 -0.047 0.000 1.102 67 N CA -0.257 52.770 53.050 -0.039 0.000 0.886 67 N CB 1.550 40.013 38.487 -0.040 0.000 1.203 67 N HN 0.747 nan 8.380 nan 0.000 0.496 68 T N -1.415 113.121 114.554 -0.029 0.000 3.268 68 T HA 0.333 4.683 4.350 0.000 0.000 0.244 68 T C -0.274 174.414 174.700 -0.020 0.000 0.915 68 T CA -0.477 61.610 62.100 -0.022 0.000 0.935 68 T CB -0.901 67.962 68.868 -0.009 0.000 1.110 68 T HN 0.535 nan 8.240 nan 0.000 0.573 69 N N 0.063 118.743 118.700 -0.034 0.000 2.272 69 N HA 0.170 4.910 4.740 0.000 0.000 0.228 69 N C 0.031 175.524 175.510 -0.029 0.000 1.206 69 N CA -0.206 52.831 53.050 -0.023 0.000 0.855 69 N CB 1.148 39.624 38.487 -0.019 0.000 1.248 69 N HN 0.313 nan 8.380 nan 0.000 0.476 70 S N 1.030 116.676 115.700 -0.090 0.000 2.399 70 S HA 0.104 4.574 4.470 0.000 0.000 0.215 70 S C -0.377 173.962 174.600 -0.435 0.000 1.456 70 S CA -0.583 57.525 58.200 -0.153 0.000 1.199 70 S CB -0.761 62.332 63.200 -0.178 0.000 1.063 70 S HN 0.463 nan 8.310 nan 0.000 0.476 71 H N 2.531 121.602 119.070 0.002 0.000 2.636 71 H HA -0.219 4.337 4.556 0.000 0.000 0.312 71 H C -0.061 175.269 175.328 0.002 0.000 1.106 71 H CA 1.194 57.243 56.048 0.002 0.000 1.139 71 H CB -2.652 27.110 29.762 0.000 0.000 1.423 71 H HN 0.784 nan 8.280 nan 0.000 0.407 72 N N -1.064 117.587 118.700 -0.082 0.000 2.721 72 N HA -0.228 4.512 4.740 0.000 0.000 0.249 72 N C 0.086 175.543 175.510 -0.088 0.000 1.072 72 N CA 1.467 54.480 53.050 -0.061 0.000 0.710 72 N CB -0.537 37.950 38.487 0.000 0.000 0.993 72 N HN 0.867 nan 8.380 nan 0.000 0.547 73 Q N 0.486 120.146 119.800 -0.233 0.000 2.293 73 Q HA 0.455 4.795 4.340 0.000 0.000 0.251 73 Q C -0.340 175.602 176.000 -0.096 0.000 0.930 73 Q CA -0.281 55.413 55.803 -0.181 0.000 0.893 73 Q CB 0.691 29.204 28.738 -0.375 0.000 1.215 73 Q HN 0.387 nan 8.270 nan 0.000 0.425 74 L N 4.408 125.606 121.223 -0.041 0.000 2.360 74 L HA 0.252 4.592 4.340 0.000 0.000 0.276 74 L C 0.280 177.136 176.870 -0.023 0.000 1.121 74 L CA 0.138 54.965 54.840 -0.022 0.000 0.845 74 L CB 0.342 42.398 42.059 -0.005 0.000 1.143 74 L HN 0.767 nan 8.230 nan 0.000 0.452 75 E N 3.631 123.822 120.200 -0.014 0.000 2.369 75 E HA 0.533 4.883 4.350 0.000 0.000 0.270 75 E C -0.920 175.694 176.600 0.022 0.000 0.909 75 E CA -1.010 55.388 56.400 -0.004 0.000 0.775 75 E CB 1.948 31.642 29.700 -0.011 0.000 1.270 75 E HN 0.355 nan 8.360 nan 0.000 0.445 76 I N 2.392 122.985 120.570 0.038 0.000 2.533 76 I HA 0.060 4.230 4.170 0.000 0.000 0.284 76 I C 1.399 177.564 176.117 0.079 0.000 1.109 76 I CA -0.010 61.340 61.300 0.084 0.000 1.412 76 I CB 0.463 38.539 38.000 0.127 0.000 1.396 76 I HN 0.672 nan 8.210 nan 0.000 0.543 77 R N 2.927 123.477 120.500 0.083 0.000 2.221 77 R HA 0.304 4.644 4.340 0.000 0.000 0.195 77 R C -0.125 176.231 176.300 0.094 0.000 0.956 77 R CA 0.153 56.297 56.100 0.074 0.000 1.064 77 R CB 0.259 30.593 30.300 0.056 0.000 1.049 77 R HN 0.522 nan 8.270 nan 0.000 0.534 78 T N 1.695 116.309 114.554 0.100 0.000 2.916 78 T HA 0.559 4.909 4.350 0.000 0.000 0.305 78 T C -1.355 173.385 174.700 0.066 0.000 1.119 78 T CA -0.951 61.209 62.100 0.101 0.000 1.008 78 T CB 2.237 71.147 68.868 0.069 0.000 1.129 78 T HN 0.224 nan 8.240 nan 0.000 0.480 79 L N -0.699 120.538 121.223 0.024 0.000 2.388 79 L HA 1.087 5.427 4.340 0.000 0.000 0.264 79 L C -0.030 176.708 176.870 -0.221 0.000 0.998 79 L CA -0.442 54.324 54.840 -0.124 0.000 0.817 79 L CB 1.723 43.717 42.059 -0.108 0.000 1.338 79 L HN 0.908 nan 8.230 nan 0.000 0.414 80 G N 0.186 108.813 108.800 -0.289 0.000 2.871 80 G HA2 0.772 4.732 3.960 0.000 0.000 0.282 80 G HA3 0.772 4.732 3.960 0.000 0.000 0.282 80 G C -1.466 173.284 174.900 -0.249 0.000 1.212 80 G CA -0.390 44.551 45.100 -0.266 0.000 0.812 80 G HN 0.757 nan 8.290 nan 0.000 0.547 81 S N -1.986 113.603 115.700 -0.185 0.000 2.709 81 S HA 0.924 5.394 4.470 0.000 0.000 0.302 81 S C -0.209 174.330 174.600 -0.102 0.000 1.127 81 S CA -0.069 58.050 58.200 -0.135 0.000 0.905 81 S CB 1.877 65.018 63.200 -0.098 0.000 1.151 81 S HN 1.530 nan 8.310 nan 0.000 0.510 82 G N -0.328 108.433 108.800 -0.065 0.000 2.660 82 G HA2 0.601 4.561 3.960 0.000 0.000 0.290 82 G HA3 0.601 4.561 3.960 0.000 0.000 0.290 82 G C -2.066 172.824 174.900 -0.017 0.000 1.432 82 G CA -0.522 44.555 45.100 -0.039 0.000 0.807 82 G HN 0.644 nan 8.290 nan 0.000 0.485 83 V N 1.079 120.991 119.914 -0.003 0.000 2.483 83 V HA 0.389 4.509 4.120 0.000 0.000 0.297 83 V C 0.026 176.128 176.094 0.014 0.000 1.027 83 V CA -0.596 61.708 62.300 0.006 0.000 0.855 83 V CB 1.490 33.319 31.823 0.011 0.000 0.995 83 V HN 0.668 nan 8.190 nan 0.000 0.424 84 I N 5.803 126.380 120.570 0.011 0.000 2.505 84 I HA 0.109 4.279 4.170 0.000 0.000 0.287 84 I C 1.147 177.278 176.117 0.022 0.000 1.104 84 I CA 0.116 61.423 61.300 0.012 0.000 1.387 84 I CB 0.850 38.849 38.000 -0.001 0.000 1.404 84 I HN 0.604 nan 8.210 nan 0.000 0.528 85 M N 3.979 123.604 119.600 0.042 0.000 2.545 85 M HA 0.144 4.624 4.480 0.000 0.000 0.264 85 M C 0.168 176.496 176.300 0.048 0.000 1.155 85 M CA 0.763 56.091 55.300 0.047 0.000 1.162 85 M CB -0.921 31.714 32.600 0.059 0.000 1.330 85 M HN 0.707 nan 8.290 nan 0.000 0.479 86 D N -2.274 118.166 120.400 0.067 0.000 2.615 86 D HA 0.169 4.809 4.640 0.000 0.000 0.267 86 D C 0.311 176.638 176.300 0.045 0.000 1.236 86 D CA -0.570 53.467 54.000 0.061 0.000 0.839 86 D CB 0.861 41.709 40.800 0.079 0.000 1.380 86 D HN -0.279 nan 8.370 nan 0.000 0.433 87 Q N -0.182 119.636 119.800 0.031 0.000 2.297 87 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 87 Q C 1.539 177.531 176.000 -0.014 0.000 0.981 87 Q CA 1.145 56.951 55.803 0.005 0.000 0.876 87 Q CB -0.149 28.593 28.738 0.007 0.000 0.921 87 Q HN 0.518 nan 8.270 nan 0.000 0.446 88 R N -1.052 119.462 120.500 0.024 0.000 2.235 88 R HA -0.008 4.332 4.340 0.000 0.000 0.213 88 R C 1.201 177.386 176.300 -0.192 0.000 1.059 88 R CA 0.770 56.859 56.100 -0.018 0.000 0.997 88 R CB 0.163 30.552 30.300 0.148 0.000 0.884 88 R HN 0.335 nan 8.270 nan 0.000 0.462 89 G N -0.443 108.256 108.800 -0.169 0.000 2.143 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.175 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.175 89 G C -0.416 174.303 174.900 -0.302 0.000 1.004 89 G CA -0.673 44.264 45.100 -0.271 0.000 0.671 89 G HN 0.240 nan 8.290 nan 0.000 0.512 90 Y N 0.022 120.285 120.300 -0.061 0.000 2.335 90 Y HA 0.630 5.181 4.550 0.000 0.000 0.331 90 Y C 1.135 177.013 175.900 -0.037 0.000 1.094 90 Y CA -0.212 57.862 58.100 -0.043 0.000 1.253 90 Y CB 0.796 39.238 38.460 -0.030 0.000 1.203 90 Y HN 0.137 nan 8.280 nan 0.000 0.508 91 I N 4.931 125.567 120.570 0.111 0.000 2.499 91 I HA 0.327 4.497 4.170 0.000 0.000 0.288 91 I C -0.705 175.443 176.117 0.052 0.000 1.048 91 I CA -0.647 60.683 61.300 0.050 0.000 1.062 91 I CB 1.827 39.831 38.000 0.007 0.000 1.238 91 I HN 0.453 nan 8.210 nan 0.000 0.426 92 I N 4.764 125.356 120.570 0.037 0.000 2.428 92 I HA 0.341 4.511 4.170 0.000 0.000 0.289 92 I C 0.396 176.513 176.117 0.000 0.000 1.019 92 I CA 0.340 61.653 61.300 0.023 0.000 1.351 92 I CB 1.715 39.731 38.000 0.027 0.000 1.412 92 I HN 0.609 nan 8.210 nan 0.000 0.513 93 T N 4.335 118.879 114.554 -0.015 0.000 2.654 93 T HA 0.371 4.721 4.350 0.000 0.000 0.289 93 T C -0.777 173.885 174.700 -0.064 0.000 1.062 93 T CA -0.742 61.328 62.100 -0.050 0.000 1.041 93 T CB 1.235 70.060 68.868 -0.072 0.000 1.417 93 T HN 0.599 nan 8.240 nan 0.000 0.510 94 N N 1.083 119.701 118.700 -0.135 0.000 2.509 94 N HA 0.312 5.053 4.740 0.000 0.000 0.287 94 N C 1.002 176.399 175.510 -0.188 0.000 1.121 94 N CA -0.582 52.365 53.050 -0.171 0.000 0.977 94 N CB 1.297 39.584 38.487 -0.334 0.000 1.167 94 N HN 0.557 nan 8.380 nan 0.000 0.476 95 K N 1.320 121.678 120.400 -0.071 0.000 2.057 95 K HA -0.206 4.114 4.320 0.000 0.000 0.207 95 K C 1.700 178.284 176.600 -0.026 0.000 1.049 95 K CA 1.260 57.533 56.287 -0.023 0.000 0.931 95 K CB -0.075 32.446 32.500 0.035 0.000 0.714 95 K HN 0.726 nan 8.250 nan 0.000 0.440 96 H N -0.717 118.356 119.070 0.004 0.000 2.521 96 H HA -0.026 4.530 4.556 0.000 0.000 0.286 96 H C 1.700 177.025 175.328 -0.006 0.000 1.034 96 H CA 0.931 56.981 56.048 0.004 0.000 1.278 96 H CB -0.208 29.558 29.762 0.008 0.000 1.386 96 H HN 0.034 nan 8.280 nan 0.000 0.567 97 V N 1.998 121.665 119.914 -0.412 0.000 2.453 97 V HA -0.185 3.935 4.120 0.000 0.000 0.247 97 V C 2.356 178.389 176.094 -0.101 0.000 1.048 97 V CA 1.664 63.812 62.300 -0.253 0.000 1.049 97 V CB -0.380 31.256 31.823 -0.312 0.000 0.672 97 V HN 0.511 nan 8.190 nan 0.000 0.457 98 I N -2.444 118.078 120.570 -0.081 0.000 3.956 98 I HA 0.294 4.464 4.170 0.000 0.000 0.333 98 I C 0.423 176.540 176.117 0.000 0.000 1.302 98 I CA -0.565 60.717 61.300 -0.030 0.000 1.122 98 I CB -0.827 37.157 38.000 -0.027 0.000 1.013 98 I HN 0.001 nan 8.210 nan 0.000 0.405 99 N N 3.199 121.907 118.700 0.012 0.000 2.440 99 N HA -0.027 4.713 4.740 0.000 0.000 0.265 99 N C 0.028 175.556 175.510 0.030 0.000 1.239 99 N CA 0.753 53.820 53.050 0.029 0.000 0.909 99 N CB -0.017 38.499 38.487 0.049 0.000 1.066 99 N HN 0.234 nan 8.380 nan 0.000 0.474 100 D N -1.382 119.034 120.400 0.026 0.000 3.041 100 D HA -0.172 4.468 4.640 0.000 0.000 0.220 100 D C -0.349 175.966 176.300 0.025 0.000 1.157 100 D CA 0.769 54.784 54.000 0.025 0.000 0.876 100 D CB -1.355 39.462 40.800 0.027 0.000 1.107 100 D HN 0.650 nan 8.370 nan 0.000 0.422 101 A N 0.479 123.314 122.820 0.025 0.000 2.450 101 A HA 0.239 4.559 4.320 0.000 0.000 0.255 101 A C 1.212 178.811 177.584 0.025 0.000 1.096 101 A CA 0.100 52.153 52.037 0.027 0.000 0.778 101 A CB 0.529 19.546 19.000 0.029 0.000 1.031 101 A HN -0.036 nan 8.150 nan 0.000 0.494 102 D N 0.235 120.649 120.400 0.024 0.000 2.213 102 D HA 0.008 4.648 4.640 0.000 0.000 0.205 102 D C 0.607 176.922 176.300 0.024 0.000 0.961 102 D CA 1.301 55.314 54.000 0.021 0.000 0.853 102 D CB 0.330 41.140 40.800 0.016 0.000 0.967 102 D HN 0.704 nan 8.370 nan 0.000 0.496 103 Q N 0.286 120.105 119.800 0.031 0.000 2.284 103 Q HA 0.385 4.725 4.340 0.000 0.000 0.269 103 Q C -1.648 174.382 176.000 0.051 0.000 1.026 103 Q CA -0.414 55.411 55.803 0.036 0.000 0.831 103 Q CB 1.822 30.579 28.738 0.032 0.000 1.322 103 Q HN -0.032 nan 8.270 nan 0.000 0.419 104 I N 4.557 125.159 120.570 0.053 0.000 2.339 104 I HA 0.382 4.553 4.170 0.000 0.000 0.290 104 I C -0.304 175.867 176.117 0.090 0.000 0.994 104 I CA -0.760 60.580 61.300 0.066 0.000 1.191 104 I CB 1.093 39.119 38.000 0.044 0.000 1.343 104 I HN 0.438 nan 8.210 nan 0.000 0.458 105 I N 7.036 127.688 120.570 0.136 0.000 2.412 105 I HA 0.406 4.576 4.170 0.000 0.000 0.296 105 I C -0.095 176.153 176.117 0.219 0.000 0.987 105 I CA -0.783 60.619 61.300 0.170 0.000 1.180 105 I CB 1.913 40.011 38.000 0.163 0.000 1.340 105 I HN 0.170 nan 8.210 nan 0.000 0.455 106 V N 5.352 125.388 119.914 0.202 0.000 2.409 106 V HA 0.670 4.790 4.120 0.000 0.000 0.291 106 V C 0.142 176.373 176.094 0.229 0.000 1.020 106 V CA -0.604 61.814 62.300 0.197 0.000 0.848 106 V CB 1.732 33.651 31.823 0.160 0.000 0.990 106 V HN 0.876 nan 8.190 nan 0.000 0.430 107 A N 6.183 129.135 122.820 0.220 0.000 2.287 107 A HA 0.858 5.178 4.320 0.000 0.000 0.317 107 A C -0.926 176.744 177.584 0.143 0.000 1.220 107 A CA -0.438 51.707 52.037 0.180 0.000 0.835 107 A CB 0.735 19.876 19.000 0.236 0.000 1.180 107 A HN 0.659 nan 8.150 nan 0.000 0.500 108 L N 1.300 122.601 121.223 0.131 0.000 2.421 108 L HA 0.322 4.662 4.340 0.000 0.000 0.263 108 L C 1.488 178.403 176.870 0.075 0.000 1.122 108 L CA -0.015 54.892 54.840 0.112 0.000 0.804 108 L CB 0.638 42.786 42.059 0.149 0.000 1.150 108 L HN 0.707 nan 8.230 nan 0.000 0.457 109 Q N 0.705 120.542 119.800 0.062 0.000 2.291 109 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 109 Q C 1.005 177.028 176.000 0.039 0.000 0.970 109 Q CA 0.909 56.740 55.803 0.047 0.000 0.876 109 Q CB -0.377 28.384 28.738 0.039 0.000 0.935 109 Q HN 0.798 nan 8.270 nan 0.000 0.455 110 D N -1.175 119.251 120.400 0.043 0.000 2.363 110 D HA 0.052 4.692 4.640 0.000 0.000 0.226 110 D C 1.132 177.443 176.300 0.019 0.000 1.020 110 D CA 0.853 54.873 54.000 0.033 0.000 0.892 110 D CB -0.078 40.747 40.800 0.041 0.000 0.900 110 D HN 0.245 nan 8.370 nan 0.000 0.531 111 G N -0.040 108.769 108.800 0.015 0.000 2.195 111 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 111 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 111 G C 0.273 175.141 174.900 -0.054 0.000 0.990 111 G CA -0.224 44.869 45.100 -0.011 0.000 0.639 111 G HN 0.426 nan 8.290 nan 0.000 0.514 112 R N 0.086 120.550 120.500 -0.060 0.000 2.491 112 R HA 0.490 4.830 4.340 0.000 0.000 0.283 112 R C -0.299 175.829 176.300 -0.286 0.000 1.072 112 R CA 0.097 56.069 56.100 -0.214 0.000 1.048 112 R CB 1.340 31.563 30.300 -0.129 0.000 0.983 112 R HN 0.121 nan 8.270 nan 0.000 0.450 113 V N 4.703 124.310 119.914 -0.513 0.000 2.531 113 V HA 0.484 4.604 4.120 0.000 0.000 0.301 113 V C -0.772 174.988 176.094 -0.557 0.000 1.034 113 V CA -0.705 61.391 62.300 -0.340 0.000 0.865 113 V CB 1.380 33.101 31.823 -0.170 0.000 0.995 113 V HN 0.550 nan 8.190 nan 0.000 0.424 114 F N 1.220 121.181 119.950 0.018 0.000 2.576 114 F HA 0.507 5.034 4.527 0.000 0.000 0.313 114 F C 0.257 176.065 175.800 0.014 0.000 1.078 114 F CA -0.745 57.259 58.000 0.008 0.000 0.921 114 F CB 1.946 40.945 39.000 -0.002 0.000 1.232 114 F HN 0.474 nan 8.300 nan 0.000 0.459 115 E N 1.708 122.028 120.200 0.201 0.000 2.259 115 E HA 0.594 4.944 4.350 0.000 0.000 0.281 115 E C -0.996 175.668 176.600 0.106 0.000 1.037 115 E CA -0.466 56.007 56.400 0.121 0.000 0.854 115 E CB 1.013 30.759 29.700 0.078 0.000 1.051 115 E HN 0.702 nan 8.360 nan 0.000 0.409 116 A N 5.034 127.900 122.820 0.076 0.000 2.312 116 A HA 0.527 4.847 4.320 0.000 0.000 0.328 116 A C -0.724 176.871 177.584 0.017 0.000 1.158 116 A CA -0.680 51.376 52.037 0.032 0.000 0.821 116 A CB 0.687 19.704 19.000 0.029 0.000 1.170 116 A HN 0.693 nan 8.150 nan 0.000 0.490 117 L N 2.297 123.517 121.223 -0.005 0.000 2.309 117 L HA 0.343 4.683 4.340 0.000 0.000 0.282 117 L C -0.126 176.749 176.870 0.010 0.000 1.036 117 L CA -0.766 54.075 54.840 0.002 0.000 0.806 117 L CB 1.469 43.524 42.059 -0.007 0.000 1.220 117 L HN 0.590 nan 8.230 nan 0.000 0.429 118 L N 3.976 125.210 121.223 0.018 0.000 2.385 118 L HA 0.092 4.432 4.340 0.000 0.000 0.281 118 L C 0.788 177.679 176.870 0.035 0.000 1.106 118 L CA 0.329 55.184 54.840 0.024 0.000 0.856 118 L CB 1.536 43.607 42.059 0.020 0.000 1.186 118 L HN 0.539 nan 8.230 nan 0.000 0.453 119 V N 5.387 125.333 119.914 0.054 0.000 2.446 119 V HA 0.237 4.357 4.120 0.000 0.000 0.244 119 V C 1.125 177.247 176.094 0.046 0.000 1.039 119 V CA 1.156 63.500 62.300 0.075 0.000 1.045 119 V CB -0.187 31.723 31.823 0.145 0.000 0.681 119 V HN 0.973 nan 8.190 nan 0.000 0.459 120 G N -0.770 108.051 108.800 0.035 0.000 2.368 120 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 120 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 120 G C -1.198 173.710 174.900 0.014 0.000 1.467 120 G CA 0.174 45.286 45.100 0.019 0.000 0.804 120 G HN 0.494 nan 8.290 nan 0.000 0.535 121 S N -0.969 114.736 115.700 0.009 0.000 2.588 121 S HA 0.775 5.245 4.470 0.000 0.000 0.275 121 S C -1.892 172.711 174.600 0.004 0.000 1.130 121 S CA -0.774 57.431 58.200 0.008 0.000 0.855 121 S CB 2.683 65.889 63.200 0.011 0.000 1.116 121 S HN 0.825 nan 8.310 nan 0.000 0.472 122 D N 0.236 120.639 120.400 0.005 0.000 2.542 122 D HA 0.496 5.136 4.640 0.000 0.000 0.252 122 D C 0.948 177.252 176.300 0.007 0.000 1.222 122 D CA -0.448 53.552 54.000 -0.000 0.000 0.895 122 D CB 1.754 42.548 40.800 -0.010 0.000 1.207 122 D HN 0.445 nan 8.370 nan 0.000 0.558 123 S N 3.077 118.781 115.700 0.007 0.000 2.428 123 S HA -0.133 4.337 4.470 0.000 0.000 0.230 123 S C 1.971 176.574 174.600 0.005 0.000 1.014 123 S CA 0.055 58.264 58.200 0.015 0.000 0.957 123 S CB -0.235 62.973 63.200 0.013 0.000 0.784 123 S HN 0.567 nan 8.310 nan 0.000 0.499 124 L N 2.339 123.555 121.223 -0.011 0.000 2.131 124 L HA -0.089 4.251 4.340 0.000 0.000 0.210 124 L C 2.418 179.264 176.870 -0.040 0.000 1.092 124 L CA 1.811 56.633 54.840 -0.029 0.000 0.759 124 L CB -0.442 41.594 42.059 -0.039 0.000 0.903 124 L HN 0.629 nan 8.230 nan 0.000 0.435 125 T N -6.109 108.427 114.554 -0.029 0.000 3.010 125 T HA 0.116 4.466 4.350 0.000 0.000 0.257 125 T C 0.829 175.541 174.700 0.020 0.000 1.020 125 T CA 0.342 62.420 62.100 -0.036 0.000 0.938 125 T CB 0.173 69.013 68.868 -0.047 0.000 1.049 125 T HN 0.327 nan 8.240 nan 0.000 0.522 126 D N 0.255 120.680 120.400 0.042 0.000 2.945 126 D HA -0.141 4.499 4.640 0.000 0.000 0.225 126 D C -0.584 175.758 176.300 0.071 0.000 1.158 126 D CA 0.411 54.465 54.000 0.090 0.000 0.805 126 D CB -1.913 38.984 40.800 0.161 0.000 1.098 126 D HN 0.591 nan 8.370 nan 0.000 0.426 127 L N -0.348 120.895 121.223 0.034 0.000 2.334 127 L HA 0.808 5.148 4.340 0.000 0.000 0.275 127 L C 0.631 177.504 176.870 0.006 0.000 1.036 127 L CA -0.326 54.524 54.840 0.017 0.000 0.807 127 L CB 1.726 43.792 42.059 0.011 0.000 1.231 127 L HN 0.158 nan 8.230 nan 0.000 0.438 128 A N 2.515 125.334 122.820 -0.002 0.000 2.454 128 A HA 0.818 5.138 4.320 0.000 0.000 0.302 128 A C -1.233 176.357 177.584 0.010 0.000 1.079 128 A CA -0.501 51.536 52.037 -0.000 0.000 0.731 128 A CB 1.957 20.950 19.000 -0.011 0.000 1.299 128 A HN 0.350 nan 8.150 nan 0.000 0.413 129 V N 2.417 122.346 119.914 0.025 0.000 2.459 129 V HA 0.519 4.639 4.120 0.000 0.000 0.295 129 V C -0.271 175.863 176.094 0.067 0.000 1.029 129 V CA -0.280 62.053 62.300 0.054 0.000 0.874 129 V CB 1.246 33.108 31.823 0.065 0.000 0.985 129 V HN 0.771 nan 8.190 nan 0.000 0.438 130 L N 3.444 124.709 121.223 0.069 0.000 2.303 130 L HA 0.773 5.113 4.340 0.000 0.000 0.266 130 L C -0.561 176.319 176.870 0.016 0.000 1.011 130 L CA -1.032 53.830 54.840 0.037 0.000 0.818 130 L CB 2.051 44.115 42.059 0.008 0.000 1.326 130 L HN 0.468 nan 8.230 nan 0.000 0.435 131 K N 2.122 122.482 120.400 -0.067 0.000 2.471 131 K HA 0.634 4.954 4.320 0.000 0.000 0.252 131 K C -1.208 175.268 176.600 -0.208 0.000 0.938 131 K CA -0.362 55.782 56.287 -0.238 0.000 0.796 131 K CB 1.369 33.690 32.500 -0.298 0.000 1.161 131 K HN 0.546 nan 8.250 nan 0.000 0.425 132 I N -0.071 120.328 120.570 -0.285 0.000 2.797 132 I HA 0.668 4.838 4.170 0.000 0.000 0.307 132 I C -0.753 175.153 176.117 -0.353 0.000 1.033 132 I CA -0.963 60.156 61.300 -0.302 0.000 1.071 132 I CB 2.196 39.928 38.000 -0.447 0.000 1.255 132 I HN 0.547 nan 8.210 nan 0.000 0.445 133 N N 3.345 121.867 118.700 -0.297 0.000 2.564 133 N HA 0.674 5.414 4.740 0.000 0.000 0.248 133 N C -1.295 174.090 175.510 -0.209 0.000 0.986 133 N CA -0.261 52.661 53.050 -0.214 0.000 0.921 133 N CB 1.564 39.998 38.487 -0.088 0.000 1.136 133 N HN 0.936 nan 8.380 nan 0.000 0.509 134 A N 1.998 124.660 122.820 -0.263 0.000 2.350 134 A HA 0.495 4.815 4.320 0.000 0.000 0.324 134 A C 1.208 178.789 177.584 -0.005 0.000 1.118 134 A CA -0.361 51.601 52.037 -0.126 0.000 0.783 134 A CB 0.650 19.468 19.000 -0.302 0.000 1.236 134 A HN 0.719 nan 8.150 nan 0.000 0.457 135 T N 0.395 114.997 114.554 0.080 0.000 2.851 135 T HA 0.206 4.556 4.350 0.000 0.000 0.262 135 T C 1.170 175.893 174.700 0.039 0.000 1.043 135 T CA 0.939 63.069 62.100 0.050 0.000 1.140 135 T CB -0.594 68.310 68.868 0.059 0.000 0.872 135 T HN 1.038 nan 8.240 nan 0.000 0.446 136 G N 0.592 109.429 108.800 0.063 0.000 2.588 136 G HA2 0.505 4.465 3.960 0.000 0.000 0.281 136 G HA3 0.505 4.465 3.960 0.000 0.000 0.281 136 G C 0.297 175.214 174.900 0.029 0.000 1.236 136 G CA -0.487 44.642 45.100 0.049 0.000 0.969 136 G HN 0.585 nan 8.290 nan 0.000 0.504 137 G N -1.177 107.637 108.800 0.024 0.000 2.406 137 G HA2 0.439 4.399 3.960 0.000 0.000 0.251 137 G HA3 0.439 4.399 3.960 0.000 0.000 0.251 137 G C -0.157 174.752 174.900 0.015 0.000 1.271 137 G CA -0.453 44.654 45.100 0.012 0.000 0.859 137 G HN 0.484 nan 8.290 nan 0.000 0.540 138 L N 3.986 125.205 121.223 -0.006 0.000 2.334 138 L HA 0.356 4.696 4.340 0.000 0.000 0.277 138 L C -1.646 175.226 176.870 0.004 0.000 1.075 138 L CA -1.920 52.915 54.840 -0.008 0.000 0.804 138 L CB 2.035 44.061 42.059 -0.056 0.000 1.174 138 L HN 0.376 nan 8.230 nan 0.000 0.438 139 P HA 0.145 nan 4.420 nan 0.000 0.275 139 P C -0.793 176.511 177.300 0.008 0.000 1.227 139 P CA -0.258 62.851 63.100 0.015 0.000 0.781 139 P CB 1.047 32.761 31.700 0.023 0.000 0.906 140 T N 0.114 114.671 114.554 0.006 0.000 2.908 140 T HA 0.508 4.858 4.350 0.000 0.000 0.290 140 T C -0.001 174.699 174.700 0.000 0.000 1.034 140 T CA -0.995 61.108 62.100 0.005 0.000 1.010 140 T CB 1.083 69.955 68.868 0.007 0.000 1.068 140 T HN 0.189 nan 8.240 nan 0.000 0.481 141 I N 2.876 123.445 120.570 -0.002 0.000 2.496 141 I HA 0.351 4.521 4.170 0.000 0.000 0.285 141 I C -2.280 173.821 176.117 -0.027 0.000 1.080 141 I CA -2.103 59.188 61.300 -0.014 0.000 1.404 141 I CB 0.553 38.545 38.000 -0.013 0.000 1.403 141 I HN 0.506 nan 8.210 nan 0.000 0.539 142 P HA 0.248 nan 4.420 nan 0.000 0.267 142 P C -1.067 176.174 177.300 -0.098 0.000 1.205 142 P CA 0.330 63.397 63.100 -0.055 0.000 0.765 142 P CB 0.236 31.904 31.700 -0.053 0.000 0.828 143 I N 3.055 123.569 120.570 -0.093 0.000 2.447 143 I HA 0.277 4.447 4.170 0.000 0.000 0.287 143 I C 0.023 176.069 176.117 -0.119 0.000 1.023 143 I CA -0.645 60.568 61.300 -0.144 0.000 1.083 143 I CB 1.806 39.774 38.000 -0.052 0.000 1.245 143 I HN 0.194 nan 8.210 nan 0.000 0.434 144 N N 5.123 123.703 118.700 -0.200 0.000 2.609 144 N HA 0.357 5.097 4.740 0.000 0.000 0.234 144 N C 0.616 176.125 175.510 -0.002 0.000 1.001 144 N CA -0.247 52.747 53.050 -0.094 0.000 0.926 144 N CB 1.772 40.202 38.487 -0.095 0.000 1.130 144 N HN 0.742 nan 8.380 nan 0.000 0.510 145 A N 3.843 126.729 122.820 0.109 0.000 2.125 145 A HA -0.064 4.256 4.320 0.000 0.000 0.219 145 A C 1.806 179.510 177.584 0.200 0.000 1.156 145 A CA 1.053 53.237 52.037 0.245 0.000 0.671 145 A CB -0.019 19.067 19.000 0.144 0.000 0.794 145 A HN 0.690 nan 8.150 nan 0.000 0.459 146 R N -1.366 119.206 120.500 0.121 0.000 2.312 146 R HA 0.106 4.446 4.340 0.000 0.000 0.205 146 R C 0.396 176.751 176.300 0.091 0.000 0.904 146 R CA -0.260 55.893 56.100 0.089 0.000 1.052 146 R CB 0.098 30.430 30.300 0.053 0.000 1.014 146 R HN 0.261 nan 8.270 nan 0.000 0.503 147 R N 1.501 122.067 120.500 0.109 0.000 2.401 147 R HA 0.088 4.428 4.340 0.000 0.000 0.299 147 R C -0.837 175.528 176.300 0.108 0.000 1.064 147 R CA 0.151 56.292 56.100 0.068 0.000 1.000 147 R CB 0.610 30.902 30.300 -0.014 0.000 0.973 147 R HN -0.202 nan 8.270 nan 0.000 0.438 148 V N 8.933 128.835 119.914 -0.020 0.000 2.333 148 V HA 0.335 4.455 4.120 0.000 0.000 0.274 148 V C -1.983 173.882 176.094 -0.382 0.000 1.028 148 V CA -1.984 60.233 62.300 -0.139 0.000 0.851 148 V CB 1.332 33.066 31.823 -0.147 0.000 1.000 148 V HN 0.831 nan 8.190 nan 0.000 0.456 149 P HA 0.259 nan 4.420 nan 0.000 0.268 149 P C -0.775 176.351 177.300 -0.291 0.000 1.204 149 P CA 0.156 63.157 63.100 -0.165 0.000 0.768 149 P CB 0.235 31.948 31.700 0.021 0.000 0.842 150 H N 0.786 119.885 119.070 0.048 0.000 2.622 150 H HA 0.427 4.983 4.556 0.000 0.000 0.363 150 H C 0.202 175.547 175.328 0.028 0.000 1.151 150 H CA -1.067 55.002 56.048 0.035 0.000 1.184 150 H CB 1.082 30.861 29.762 0.029 0.000 1.643 150 H HN 0.286 nan 8.280 nan 0.000 0.531 151 I N 2.238 122.907 120.570 0.165 0.000 2.668 151 I HA 0.037 4.207 4.170 0.000 0.000 0.285 151 I C 1.217 177.381 176.117 0.078 0.000 1.168 151 I CA 1.276 62.632 61.300 0.093 0.000 1.424 151 I CB 0.264 38.307 38.000 0.073 0.000 1.377 151 I HN 1.101 nan 8.210 nan 0.000 0.560 152 G N 3.880 112.711 108.800 0.051 0.000 2.195 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 152 G C -0.043 174.877 174.900 0.034 0.000 0.990 152 G CA -0.560 44.561 45.100 0.036 0.000 0.639 152 G HN 0.577 nan 8.290 nan 0.000 0.514 153 D N 1.043 121.472 120.400 0.048 0.000 2.458 153 D HA 0.392 5.032 4.640 0.000 0.000 0.243 153 D C 1.029 177.318 176.300 -0.018 0.000 1.146 153 D CA 0.022 54.041 54.000 0.032 0.000 0.877 153 D CB 1.512 42.336 40.800 0.040 0.000 1.176 153 D HN 0.198 nan 8.370 nan 0.000 0.461 154 V N 3.275 123.160 119.914 -0.048 0.000 2.540 154 V HA 0.141 4.261 4.120 0.000 0.000 0.297 154 V C 0.599 176.594 176.094 -0.164 0.000 1.024 154 V CA 0.001 62.215 62.300 -0.143 0.000 1.105 154 V CB 0.617 32.299 31.823 -0.237 0.000 0.938 154 V HN 0.355 nan 8.190 nan 0.000 0.482 155 V N 4.025 123.836 119.914 -0.172 0.000 2.962 155 V HA 0.722 4.842 4.120 0.000 0.000 0.313 155 V C -0.762 175.236 176.094 -0.160 0.000 1.099 155 V CA -1.033 61.184 62.300 -0.139 0.000 0.971 155 V CB 2.143 33.921 31.823 -0.076 0.000 1.028 155 V HN 0.585 nan 8.190 nan 0.000 0.430 156 L N 2.702 123.853 121.223 -0.121 0.000 2.341 156 L HA 0.888 5.228 4.340 0.000 0.000 0.278 156 L C 0.279 177.118 176.870 -0.052 0.000 1.005 156 L CA -0.820 53.966 54.840 -0.090 0.000 0.818 156 L CB 1.888 43.904 42.059 -0.071 0.000 1.259 156 L HN 0.956 nan 8.230 nan 0.000 0.418 157 A N 4.864 127.660 122.820 -0.039 0.000 2.290 157 A HA 0.815 5.136 4.320 0.000 0.000 0.310 157 A C -0.542 177.032 177.584 -0.017 0.000 1.202 157 A CA -0.353 51.669 52.037 -0.026 0.000 0.837 157 A CB 0.396 19.380 19.000 -0.026 0.000 1.139 157 A HN 0.671 nan 8.150 nan 0.000 0.509 158 I N 2.304 122.865 120.570 -0.014 0.000 2.418 158 I HA 0.680 4.850 4.170 0.000 0.000 0.287 158 I C 0.580 176.687 176.117 -0.016 0.000 1.008 158 I CA -0.130 61.164 61.300 -0.009 0.000 1.104 158 I CB 2.130 40.127 38.000 -0.006 0.000 1.264 158 I HN 0.844 nan 8.210 nan 0.000 0.438 159 G N 3.874 112.664 108.800 -0.017 0.000 2.489 159 G HA2 0.187 4.147 3.960 0.000 0.000 0.305 159 G HA3 0.187 4.147 3.960 0.000 0.000 0.305 159 G C -1.784 173.098 174.900 -0.029 0.000 1.311 159 G CA -0.528 44.551 45.100 -0.035 0.000 0.813 159 G HN 0.436 nan 8.290 nan 0.000 0.480 160 N N 1.590 120.257 118.700 -0.056 0.000 2.886 160 N HA 0.428 5.168 4.740 0.000 0.000 0.285 160 N C -2.555 172.928 175.510 -0.044 0.000 1.706 160 N CA -1.716 51.311 53.050 -0.039 0.000 0.904 160 N CB 1.413 39.859 38.487 -0.067 0.000 1.224 160 N HN 0.240 nan 8.380 nan 0.000 0.488 161 P HA 0.040 nan 4.420 nan 0.000 0.271 161 P C -0.420 176.931 177.300 0.084 0.000 1.220 161 P CA 0.312 63.378 63.100 -0.057 0.000 0.768 161 P CB 0.227 31.942 31.700 0.025 0.000 0.848 162 Y N 0.609 120.973 120.300 0.107 0.000 4.236 162 Y HA -0.317 4.233 4.550 0.000 0.000 0.220 162 Y C 1.218 177.173 175.900 0.092 0.000 1.115 162 Y CA 0.998 59.164 58.100 0.110 0.000 1.811 162 Y CB -2.824 35.679 38.460 0.072 0.000 1.581 162 Y HN 0.468 nan 8.280 nan 0.000 0.643 163 N N -0.559 118.245 118.700 0.172 0.000 2.725 163 N HA -0.230 4.510 4.740 0.000 0.000 0.249 163 N C 0.412 176.011 175.510 0.149 0.000 1.103 163 N CA 1.263 54.410 53.050 0.161 0.000 0.707 163 N CB -1.132 37.475 38.487 0.200 0.000 1.043 163 N HN 0.703 nan 8.380 nan 0.000 0.553 164 L N -1.186 120.121 121.223 0.142 0.000 2.478 164 L HA 0.221 4.561 4.340 0.000 0.000 0.223 164 L C 1.506 178.429 176.870 0.088 0.000 1.140 164 L CA 0.708 55.615 54.840 0.112 0.000 0.842 164 L CB -0.463 41.665 42.059 0.116 0.000 0.953 164 L HN 0.516 nan 8.230 nan 0.000 0.452 165 G N -0.109 108.744 108.800 0.088 0.000 2.570 165 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 165 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 165 G C -0.673 174.259 174.900 0.054 0.000 1.257 165 G CA -0.789 44.354 45.100 0.072 0.000 0.846 165 G HN 0.081 nan 8.290 nan 0.000 0.627 166 Q N -0.185 119.641 119.800 0.043 0.000 2.283 166 Q HA 0.396 4.736 4.340 0.000 0.000 0.301 166 Q C -0.157 175.862 176.000 0.031 0.000 1.063 166 Q CA 1.031 56.852 55.803 0.029 0.000 0.952 166 Q CB 0.164 28.918 28.738 0.027 0.000 1.166 166 Q HN 0.587 nan 8.270 nan 0.000 0.381 167 T N 5.332 119.902 114.554 0.026 0.000 2.848 167 T HA 0.500 4.850 4.350 0.000 0.000 0.285 167 T C -0.697 174.015 174.700 0.021 0.000 0.995 167 T CA -0.638 61.480 62.100 0.030 0.000 0.970 167 T CB 0.743 69.635 68.868 0.040 0.000 0.976 167 T HN 0.425 nan 8.240 nan 0.000 0.441 168 I N 4.058 124.643 120.570 0.024 0.000 2.354 168 I HA 0.462 4.632 4.170 0.000 0.000 0.292 168 I C 0.680 176.808 176.117 0.018 0.000 0.989 168 I CA -0.738 60.574 61.300 0.019 0.000 1.188 168 I CB 1.115 39.132 38.000 0.027 0.000 1.342 168 I HN 0.706 nan 8.210 nan 0.000 0.457 169 T N 2.810 117.367 114.554 0.004 0.000 2.908 169 T HA 0.533 4.883 4.350 0.000 0.000 0.290 169 T C -0.554 174.131 174.700 -0.026 0.000 1.034 169 T CA -0.831 61.269 62.100 -0.001 0.000 1.010 169 T CB 2.995 71.863 68.868 -0.001 0.000 1.068 169 T HN 0.562 nan 8.240 nan 0.000 0.481 170 Q N 0.698 120.479 119.800 -0.031 0.000 2.353 170 Q HA 0.652 4.992 4.340 0.000 0.000 0.268 170 Q C -0.620 175.338 176.000 -0.071 0.000 1.045 170 Q CA -0.565 55.192 55.803 -0.077 0.000 0.811 170 Q CB 1.755 30.451 28.738 -0.071 0.000 1.305 170 Q HN 1.144 nan 8.270 nan 0.000 0.447 171 G N 2.642 111.383 108.800 -0.097 0.000 2.871 171 G HA2 0.650 4.610 3.960 0.000 0.000 0.282 171 G HA3 0.650 4.610 3.960 0.000 0.000 0.282 171 G C -1.070 173.777 174.900 -0.087 0.000 1.212 171 G CA -0.358 44.697 45.100 -0.075 0.000 0.812 171 G HN 0.711 nan 8.290 nan 0.000 0.547 172 I N -2.331 118.202 120.570 -0.061 0.000 3.174 172 I HA 0.643 4.813 4.170 0.000 0.000 0.313 172 I C -0.751 175.346 176.117 -0.033 0.000 1.155 172 I CA -1.473 59.798 61.300 -0.047 0.000 0.977 172 I CB 2.313 40.297 38.000 -0.026 0.000 1.248 172 I HN 0.368 nan 8.210 nan 0.000 0.453 173 I N 2.445 123.008 120.570 -0.012 0.000 2.436 173 I HA 0.096 4.266 4.170 0.000 0.000 0.289 173 I C 0.798 176.921 176.117 0.010 0.000 1.083 173 I CA 0.250 61.553 61.300 0.006 0.000 1.372 173 I CB 1.216 39.233 38.000 0.029 0.000 1.408 173 I HN 0.682 nan 8.210 nan 0.000 0.516 174 S N 4.840 120.539 115.700 -0.001 0.000 2.478 174 S HA 0.300 4.770 4.470 0.000 0.000 0.222 174 S C 0.545 175.162 174.600 0.028 0.000 1.008 174 S CA 0.240 58.441 58.200 0.002 0.000 0.928 174 S CB 0.262 63.445 63.200 -0.027 0.000 0.781 174 S HN 0.828 nan 8.310 nan 0.000 0.518 175 A N 0.419 123.267 122.820 0.047 0.000 2.590 175 A HA 0.527 4.847 4.320 0.000 0.000 0.294 175 A C 0.088 177.724 177.584 0.088 0.000 1.046 175 A CA -0.309 51.771 52.037 0.071 0.000 0.684 175 A CB 0.263 19.315 19.000 0.087 0.000 1.279 175 A HN 0.149 nan 8.150 nan 0.000 0.415 176 T N -1.402 113.203 114.554 0.085 0.000 3.182 176 T HA 0.593 4.943 4.350 0.000 0.000 0.277 176 T C 0.816 175.563 174.700 0.077 0.000 1.013 176 T CA 0.779 62.927 62.100 0.080 0.000 0.900 176 T CB -0.189 68.716 68.868 0.060 0.000 1.098 176 T HN 2.629 nan 8.240 nan 0.000 0.543 177 G N 0.991 109.849 108.800 0.097 0.000 2.353 177 G HA2 0.342 4.302 3.960 0.000 0.000 0.424 177 G HA3 0.342 4.302 3.960 0.000 0.000 0.424 177 G C -2.036 172.904 174.900 0.067 0.000 1.320 177 G CA -1.292 43.855 45.100 0.078 0.000 0.995 177 G HN 0.359 nan 8.290 nan 0.000 0.580 178 R N -0.095 120.432 120.500 0.045 0.000 2.621 178 R HA 0.502 4.842 4.340 0.000 0.000 0.284 178 R C 0.949 177.256 176.300 0.013 0.000 0.998 178 R CA -0.938 55.182 56.100 0.035 0.000 0.895 178 R CB 1.600 31.924 30.300 0.039 0.000 1.195 178 R HN 0.394 nan 8.270 nan 0.000 0.450 179 I N 0.744 121.321 120.570 0.011 0.000 2.162 179 I HA -0.027 4.144 4.170 0.000 0.000 0.238 179 I C 1.525 177.640 176.117 -0.002 0.000 1.076 179 I CA 1.272 62.574 61.300 0.002 0.000 1.353 179 I CB -0.897 37.106 38.000 0.005 0.000 1.063 179 I HN 0.608 nan 8.210 nan 0.000 0.408 180 G N 1.087 109.888 108.800 0.001 0.000 2.599 180 G HA2 0.442 4.402 3.960 0.000 0.000 0.264 180 G HA3 0.442 4.402 3.960 0.000 0.000 0.264 180 G C -0.153 174.743 174.900 -0.007 0.000 1.200 180 G CA -0.584 44.515 45.100 -0.003 0.000 0.896 180 G HN 0.122 nan 8.290 nan 0.000 0.536 181 L N 1.031 122.247 121.223 -0.011 0.000 2.453 181 L HA 0.249 4.589 4.340 0.000 0.000 0.272 181 L C 0.446 177.306 176.870 -0.017 0.000 1.182 181 L CA -0.204 54.625 54.840 -0.017 0.000 0.858 181 L CB 0.467 42.514 42.059 -0.018 0.000 1.120 181 L HN 0.886 nan 8.230 nan 0.000 0.474 182 N N 1.303 119.987 118.700 -0.027 0.000 2.825 182 N HA 0.439 5.180 4.740 0.000 0.000 0.253 182 N C -2.483 172.989 175.510 -0.063 0.000 1.426 182 N CA -1.352 51.678 53.050 -0.034 0.000 0.851 182 N CB 1.157 39.631 38.487 -0.021 0.000 1.470 182 N HN 0.057 nan 8.380 nan 0.000 0.517 183 P HA -0.119 nan 4.420 nan 0.000 0.223 183 P C 0.879 178.062 177.300 -0.195 0.000 1.144 183 P CA 1.386 64.404 63.100 -0.137 0.000 0.783 183 P CB -0.088 31.507 31.700 -0.176 0.000 0.771 184 T N -5.357 109.071 114.554 -0.209 0.000 3.023 184 T HA 0.166 4.517 4.350 0.000 0.000 0.266 184 T C 1.749 176.387 174.700 -0.104 0.000 1.093 184 T CA 0.822 62.772 62.100 -0.251 0.000 1.129 184 T CB -0.957 67.712 68.868 -0.332 0.000 0.899 184 T HN 0.219 nan 8.240 nan 0.000 0.491 185 G N 1.490 110.244 108.800 -0.078 0.000 2.184 185 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 185 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 185 G C 0.179 175.046 174.900 -0.054 0.000 0.975 185 G CA 0.288 45.354 45.100 -0.056 0.000 0.642 185 G HN 0.747 nan 8.290 nan 0.000 0.536 186 R N -1.271 119.202 120.500 -0.045 0.000 2.888 186 R HA 0.616 4.956 4.340 0.000 0.000 0.266 186 R C 0.235 176.495 176.300 -0.066 0.000 1.020 186 R CA -0.911 55.131 56.100 -0.096 0.000 0.963 186 R CB 0.885 31.045 30.300 -0.234 0.000 1.197 186 R HN 0.074 nan 8.270 nan 0.000 0.481 187 Q N 0.510 120.247 119.800 -0.105 0.000 2.245 187 Q HA 0.048 4.388 4.340 0.000 0.000 0.236 187 Q C 0.425 176.391 176.000 -0.058 0.000 0.842 187 Q CA 0.390 56.157 55.803 -0.059 0.000 0.945 187 Q CB 0.516 29.219 28.738 -0.058 0.000 1.122 187 Q HN 0.592 nan 8.270 nan 0.000 0.506 188 N N -0.836 117.787 118.700 -0.129 0.000 2.171 188 N HA 0.041 4.781 4.740 0.000 0.000 0.212 188 N C -0.270 175.206 175.510 -0.056 0.000 1.184 188 N CA -0.316 52.668 53.050 -0.110 0.000 0.888 188 N CB -0.129 38.265 38.487 -0.156 0.000 1.038 188 N HN -0.136 nan 8.380 nan 0.000 0.517 189 F N 1.867 121.823 119.950 0.009 0.000 2.578 189 F HA 0.177 4.704 4.527 0.000 0.000 0.376 189 F C 1.125 176.995 175.800 0.117 0.000 1.085 189 F CA -0.406 57.638 58.000 0.072 0.000 1.260 189 F CB 0.494 39.549 39.000 0.092 0.000 1.095 189 F HN -0.089 nan 8.300 nan 0.000 0.573 190 L N 4.340 125.777 121.223 0.358 0.000 2.319 190 L HA 0.221 4.561 4.340 0.000 0.000 0.280 190 L C 0.194 177.202 176.870 0.230 0.000 1.099 190 L CA -0.235 54.742 54.840 0.229 0.000 0.828 190 L CB 0.680 42.833 42.059 0.157 0.000 1.150 190 L HN 0.585 nan 8.230 nan 0.000 0.442 191 Q N 2.299 122.187 119.800 0.147 0.000 2.230 191 Q HA 0.428 4.768 4.340 0.000 0.000 0.253 191 Q C -0.771 175.177 176.000 -0.087 0.000 0.919 191 Q CA -0.259 55.524 55.803 -0.034 0.000 0.908 191 Q CB 1.939 30.674 28.738 -0.005 0.000 1.245 191 Q HN 0.625 nan 8.270 nan 0.000 0.437 192 T N 0.877 115.318 114.554 -0.189 0.000 2.900 192 T HA 0.206 4.556 4.350 0.000 0.000 0.303 192 T C -0.705 173.905 174.700 -0.150 0.000 1.142 192 T CA -0.614 61.412 62.100 -0.125 0.000 1.007 192 T CB 1.054 69.873 68.868 -0.081 0.000 1.156 192 T HN 0.769 nan 8.240 nan 0.000 0.490 193 D N 1.579 121.920 120.400 -0.098 0.000 2.363 193 D HA 0.266 4.906 4.640 0.000 0.000 0.214 193 D C 0.728 176.989 176.300 -0.065 0.000 1.093 193 D CA -0.292 53.658 54.000 -0.083 0.000 0.837 193 D CB -0.160 40.605 40.800 -0.058 0.000 0.948 193 D HN 0.608 nan 8.370 nan 0.000 0.507 194 A N 0.631 123.410 122.820 -0.067 0.000 2.522 194 A HA 0.316 4.636 4.320 0.000 0.000 0.256 194 A C 0.594 178.149 177.584 -0.047 0.000 1.086 194 A CA -0.277 51.727 52.037 -0.054 0.000 0.763 194 A CB -0.018 18.948 19.000 -0.058 0.000 1.024 194 A HN 0.161 nan 8.150 nan 0.000 0.502 195 S N 2.295 117.978 115.700 -0.028 0.000 2.546 195 S HA 0.216 4.686 4.470 0.000 0.000 0.290 195 S C 0.084 174.677 174.600 -0.012 0.000 1.262 195 S CA 0.215 58.406 58.200 -0.015 0.000 1.083 195 S CB -0.198 63.006 63.200 0.005 0.000 0.859 195 S HN 0.468 nan 8.310 nan 0.000 0.495 196 I N 4.435 124.995 120.570 -0.016 0.000 2.465 196 I HA 0.463 4.633 4.170 0.000 0.000 0.291 196 I C 0.226 176.341 176.117 -0.003 0.000 1.014 196 I CA -0.675 60.614 61.300 -0.018 0.000 1.093 196 I CB 1.562 39.541 38.000 -0.034 0.000 1.267 196 I HN 0.546 nan 8.210 nan 0.000 0.431 197 N N 2.434 121.121 118.700 -0.022 0.000 2.629 197 N HA 0.222 4.962 4.740 0.000 0.000 0.279 197 N C -0.749 174.663 175.510 -0.164 0.000 1.344 197 N CA -0.763 52.259 53.050 -0.047 0.000 0.789 197 N CB 1.265 39.765 38.487 0.022 0.000 1.508 197 N HN 0.543 nan 8.380 nan 0.000 0.516 198 H N -0.484 118.361 119.070 -0.374 0.000 3.157 198 H HA 0.194 4.750 4.556 0.000 0.000 0.299 198 H C 1.260 176.333 175.328 -0.424 0.000 0.961 198 H CA 2.264 58.085 56.048 -0.379 0.000 1.428 198 H CB -0.225 29.289 29.762 -0.415 0.000 1.459 198 H HN 0.852 nan 8.280 nan 0.000 0.566 199 G N 3.078 111.543 108.800 -0.557 0.000 2.238 199 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 199 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 199 G C 0.366 175.132 174.900 -0.223 0.000 0.996 199 G CA 0.055 44.949 45.100 -0.344 0.000 0.632 199 G HN 0.716 nan 8.290 nan 0.000 0.503 203 G N 0.189 108.967 108.800 -0.036 0.000 2.543 203 G HA2 0.685 4.645 3.960 0.000 0.000 0.290 203 G HA3 0.685 4.645 3.960 0.000 0.000 0.290 203 G C 0.106 175.004 174.900 -0.004 0.000 1.310 203 G CA 0.322 45.406 45.100 -0.026 0.000 1.025 203 G HN 1.017 nan 8.290 nan 0.000 0.502 204 A N -0.979 121.838 122.820 -0.005 0.000 2.306 204 A HA 0.642 4.962 4.320 0.000 0.000 0.314 204 A C -0.888 176.694 177.584 -0.002 0.000 1.164 204 A CA -0.443 51.595 52.037 0.001 0.000 0.822 204 A CB 1.354 20.351 19.000 -0.006 0.000 1.130 204 A HN 0.689 nan 8.150 nan 0.000 0.496 205 L N 3.623 124.849 121.223 0.006 0.000 2.305 205 L HA 0.650 4.990 4.340 0.000 0.000 0.284 205 L C -0.247 176.611 176.870 -0.021 0.000 1.013 205 L CA -0.262 54.575 54.840 -0.005 0.000 0.819 205 L CB 1.580 43.648 42.059 0.014 0.000 1.227 205 L HN 0.732 nan 8.230 nan 0.000 0.417 206 V N 2.207 122.096 119.914 -0.041 0.000 2.960 206 V HA 0.748 4.868 4.120 0.000 0.000 0.315 206 V C -0.270 175.783 176.094 -0.068 0.000 1.087 206 V CA -0.842 61.422 62.300 -0.060 0.000 0.982 206 V CB 1.742 33.533 31.823 -0.054 0.000 1.039 206 V HN 0.880 nan 8.190 nan 0.000 0.437 207 N N 1.492 120.148 118.700 -0.073 0.000 2.366 207 N HA 0.198 4.938 4.740 0.000 0.000 0.277 207 N C 1.226 176.706 175.510 -0.049 0.000 1.275 207 N CA 0.090 53.101 53.050 -0.066 0.000 0.964 207 N CB 0.262 38.718 38.487 -0.051 0.000 1.167 207 N HN 0.999 nan 8.380 nan 0.000 0.568 208 S N -1.350 114.334 115.700 -0.026 0.000 2.547 208 S HA -0.012 4.458 4.470 0.000 0.000 0.235 208 S C 1.304 175.949 174.600 0.076 0.000 0.980 208 S CA 0.273 58.510 58.200 0.061 0.000 0.941 208 S CB -0.739 62.554 63.200 0.156 0.000 0.763 208 S HN 0.525 nan 8.310 nan 0.000 0.532 209 L N 0.282 121.521 121.223 0.025 0.000 2.585 209 L HA 0.374 4.714 4.340 0.000 0.000 0.226 209 L C 1.926 178.793 176.870 -0.005 0.000 1.113 209 L CA 0.355 55.203 54.840 0.013 0.000 0.876 209 L CB -0.515 41.542 42.059 -0.003 0.000 1.072 209 L HN 0.560 nan 8.230 nan 0.000 0.468 210 G N 0.448 109.239 108.800 -0.015 0.000 2.176 210 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 210 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 210 G C 0.064 174.926 174.900 -0.062 0.000 0.979 210 G CA -0.228 44.856 45.100 -0.027 0.000 0.641 210 G HN 0.451 nan 8.290 nan 0.000 0.530 211 E N -0.005 120.140 120.200 -0.091 0.000 2.316 211 E HA 0.451 4.801 4.350 0.000 0.000 0.275 211 E C 0.363 176.834 176.600 -0.215 0.000 1.029 211 E CA -0.803 55.499 56.400 -0.163 0.000 0.871 211 E CB 1.455 31.041 29.700 -0.190 0.000 1.022 211 E HN 0.243 nan 8.360 nan 0.000 0.418 212 L N 3.947 125.007 121.223 -0.273 0.000 2.513 212 L HA -0.062 4.278 4.340 0.000 0.000 0.272 212 L C 0.524 177.161 176.870 -0.389 0.000 1.187 212 L CA 0.718 55.408 54.840 -0.249 0.000 0.895 212 L CB 0.353 42.306 42.059 -0.177 0.000 1.147 212 L HN 0.725 nan 8.230 nan 0.000 0.483 213 M N 3.438 122.968 119.600 -0.117 0.000 2.657 213 M HA 0.416 4.896 4.480 0.000 0.000 0.262 213 M C 0.806 177.259 176.300 0.255 0.000 1.213 213 M CA 0.728 56.067 55.300 0.064 0.000 1.182 213 M CB -0.267 32.355 32.600 0.038 0.000 1.303 213 M HN 0.694 nan 8.290 nan 0.000 0.501 214 G N 0.156 109.048 108.800 0.152 0.000 2.506 214 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 214 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 214 G C -1.653 173.312 174.900 0.109 0.000 1.425 214 G CA -0.625 44.571 45.100 0.161 0.000 0.788 214 G HN -0.011 nan 8.290 nan 0.000 0.490 215 I N 2.013 122.651 120.570 0.112 0.000 2.355 215 I HA 0.279 4.449 4.170 0.000 0.000 0.288 215 I C -0.488 175.689 176.117 0.099 0.000 0.999 215 I CA -1.273 60.077 61.300 0.085 0.000 1.163 215 I CB 0.992 39.037 38.000 0.076 0.000 1.316 215 I HN 0.299 nan 8.210 nan 0.000 0.454 216 N N 4.859 123.599 118.700 0.066 0.000 2.454 216 N HA 0.155 4.895 4.740 0.000 0.000 0.260 216 N C 0.766 176.326 175.510 0.084 0.000 1.218 216 N CA 0.321 53.410 53.050 0.064 0.000 0.904 216 N CB 1.282 39.782 38.487 0.021 0.000 1.065 216 N HN 0.564 nan 8.380 nan 0.000 0.462 217 T N 0.818 115.445 114.554 0.121 0.000 3.250 217 T HA 0.282 4.632 4.350 0.000 0.000 0.265 217 T C 0.485 175.268 174.700 0.138 0.000 0.973 217 T CA 0.138 62.342 62.100 0.173 0.000 1.040 217 T CB 0.575 69.596 68.868 0.254 0.000 1.167 217 T HN 0.218 nan 8.240 nan 0.000 0.471 218 L N 0.688 121.964 121.223 0.088 0.000 2.371 218 L HA 0.766 5.107 4.340 0.000 0.000 0.262 218 L C -0.990 175.955 176.870 0.125 0.000 1.006 218 L CA -0.785 54.102 54.840 0.078 0.000 0.818 218 L CB 2.437 44.493 42.059 -0.005 0.000 1.354 218 L HN 0.062 nan 8.230 nan 0.000 0.415 219 S N 0.684 116.462 115.700 0.131 0.000 2.538 219 S HA 0.523 4.993 4.470 0.000 0.000 0.288 219 S C -1.123 173.632 174.600 0.259 0.000 1.108 219 S CA -0.456 57.819 58.200 0.125 0.000 0.971 219 S CB 1.014 64.251 63.200 0.062 0.000 1.041 219 S HN 0.347 nan 8.310 nan 0.000 0.483 220 F N 4.087 124.085 119.950 0.081 0.000 2.462 220 F HA 0.387 4.914 4.527 0.000 0.000 0.360 220 F C 0.665 176.488 175.800 0.039 0.000 1.134 220 F CA -0.667 57.392 58.000 0.099 0.000 1.148 220 F CB 0.543 39.624 39.000 0.135 0.000 1.147 220 F HN 0.677 nan 8.300 nan 0.000 0.550 221 D N 2.969 123.409 120.400 0.066 0.000 2.455 221 D HA 0.054 4.694 4.640 0.000 0.000 0.228 221 D C 0.289 176.489 176.300 -0.167 0.000 1.070 221 D CA 0.703 54.664 54.000 -0.065 0.000 0.881 221 D CB 0.505 41.324 40.800 0.031 0.000 1.087 221 D HN 0.233 nan 8.370 nan 0.000 0.498 222 K N 0.824 121.121 120.400 -0.172 0.000 2.371 222 K HA 0.293 4.613 4.320 0.000 0.000 0.251 222 K C 0.016 176.497 176.600 -0.198 0.000 0.934 222 K CA -0.414 55.791 56.287 -0.136 0.000 0.798 222 K CB 2.578 35.072 32.500 -0.010 0.000 1.204 222 K HN -0.078 nan 8.250 nan 0.000 0.427 228 T N 4.485 118.978 114.554 -0.101 0.000 2.729 228 T HA 0.356 4.706 4.350 0.000 0.000 0.296 228 T C -2.179 172.426 174.700 -0.158 0.000 0.928 228 T CA -0.901 61.123 62.100 -0.128 0.000 1.045 228 T CB 0.461 69.281 68.868 -0.080 0.000 0.902 228 T HN 0.288 nan 8.240 nan 0.000 0.500 229 P HA 0.271 nan 4.420 nan 0.000 0.271 229 P C -0.370 176.851 177.300 -0.132 0.000 1.216 229 P CA -0.397 62.551 63.100 -0.253 0.000 0.776 229 P CB 0.705 32.081 31.700 -0.541 0.000 0.881 230 E N 1.137 121.291 120.200 -0.076 0.000 2.234 230 E HA 0.435 4.785 4.350 0.000 0.000 0.266 230 E C 0.220 176.797 176.600 -0.038 0.000 0.877 230 E CA -0.687 55.684 56.400 -0.048 0.000 0.758 230 E CB 0.849 30.527 29.700 -0.036 0.000 1.170 230 E HN 0.690 nan 8.360 nan 0.000 0.415 231 G N 4.592 113.366 108.800 -0.043 0.000 2.221 231 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 231 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 231 G C -0.026 174.820 174.900 -0.091 0.000 1.041 231 G CA 0.452 45.518 45.100 -0.057 0.000 0.807 231 G HN 0.510 nan 8.290 nan 0.000 0.502 232 I N 0.919 121.428 120.570 -0.101 0.000 2.390 232 I HA 0.605 4.775 4.170 0.000 0.000 0.283 232 I C 0.734 176.626 176.117 -0.375 0.000 1.016 232 I CA -0.296 60.880 61.300 -0.207 0.000 1.151 232 I CB 1.476 39.471 38.000 -0.009 0.000 1.293 232 I HN 0.208 nan 8.210 nan 0.000 0.458 233 G N 5.218 113.654 108.800 -0.607 0.000 2.619 233 G HA2 0.808 4.768 3.960 0.000 0.000 0.296 233 G HA3 0.808 4.768 3.960 0.000 0.000 0.296 233 G C -1.536 172.851 174.900 -0.854 0.000 1.334 233 G CA -0.389 44.372 45.100 -0.566 0.000 0.934 233 G HN 0.262 nan 8.290 nan 0.000 0.476 234 F N -0.002 119.848 119.950 -0.167 0.000 2.565 234 F HA 0.776 5.303 4.527 0.000 0.000 0.313 234 F C 0.391 176.140 175.800 -0.085 0.000 1.091 234 F CA -0.835 57.008 58.000 -0.261 0.000 0.915 234 F CB 2.750 41.249 39.000 -0.836 0.000 1.208 234 F HN 0.704 nan 8.300 nan 0.000 0.453 235 A N 2.852 125.833 122.820 0.267 0.000 2.435 235 A HA 0.806 5.126 4.320 0.000 0.000 0.304 235 A C -1.055 176.765 177.584 0.392 0.000 1.064 235 A CA -0.737 51.462 52.037 0.270 0.000 0.727 235 A CB 1.033 20.127 19.000 0.156 0.000 1.284 235 A HN 0.578 nan 8.150 nan 0.000 0.415 236 I N 3.077 123.822 120.570 0.292 0.000 2.517 236 I HA 0.191 4.361 4.170 0.000 0.000 0.285 236 I C -1.982 174.206 176.117 0.118 0.000 1.106 236 I CA -2.013 59.384 61.300 0.162 0.000 1.402 236 I CB 0.034 38.089 38.000 0.093 0.000 1.399 236 I HN 0.362 nan 8.210 nan 0.000 0.535 237 P HA -0.056 nan 4.420 nan 0.000 0.266 237 P C 0.874 178.177 177.300 0.005 0.000 1.195 237 P CA 0.037 63.158 63.100 0.035 0.000 0.768 237 P CB 0.212 31.870 31.700 -0.070 0.000 0.838 238 F N 2.177 122.126 119.950 -0.001 0.000 2.269 238 F HA -0.208 4.319 4.527 0.000 0.000 0.301 238 F C 1.800 177.590 175.800 -0.016 0.000 1.082 238 F CA 1.103 59.099 58.000 -0.007 0.000 1.360 238 F CB -1.409 37.586 39.000 -0.008 0.000 1.041 238 F HN 0.146 nan 8.300 nan 0.000 0.512 239 Q N 1.028 120.345 119.800 -0.804 0.000 2.046 239 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 239 Q C 2.184 178.039 176.000 -0.242 0.000 0.975 239 Q CA 1.780 57.249 55.803 -0.557 0.000 0.836 239 Q CB -0.744 27.631 28.738 -0.604 0.000 0.896 239 Q HN 0.540 nan 8.270 nan 0.000 0.428 240 L N 0.359 121.462 121.223 -0.200 0.000 2.056 240 L HA -0.026 4.314 4.340 0.000 0.000 0.207 240 L C 2.031 178.856 176.870 -0.074 0.000 1.078 240 L CA 1.953 56.718 54.840 -0.124 0.000 0.749 240 L CB -0.894 41.092 42.059 -0.122 0.000 0.901 240 L HN 0.192 nan 8.230 nan 0.000 0.433 241 A N -1.649 121.146 122.820 -0.042 0.000 1.972 241 A HA -0.182 4.139 4.320 0.000 0.000 0.219 241 A C 2.234 179.819 177.584 0.002 0.000 1.169 241 A CA 2.203 54.240 52.037 0.000 0.000 0.635 241 A CB -1.081 17.947 19.000 0.046 0.000 0.810 241 A HN 0.515 nan 8.150 nan 0.000 0.446 242 T N -0.163 114.394 114.554 0.004 0.000 2.812 242 T HA -0.074 4.276 4.350 0.000 0.000 0.264 242 T C 1.916 176.599 174.700 -0.028 0.000 1.042 242 T CA 1.511 63.615 62.100 0.007 0.000 1.140 242 T CB -0.134 68.757 68.868 0.038 0.000 0.870 242 T HN 0.530 nan 8.240 nan 0.000 0.445 243 K N 0.681 121.053 120.400 -0.047 0.000 2.057 243 K HA 0.009 4.330 4.320 0.000 0.000 0.207 243 K C 2.188 178.758 176.600 -0.051 0.000 1.049 243 K CA 0.965 57.219 56.287 -0.054 0.000 0.931 243 K CB -0.187 32.273 32.500 -0.067 0.000 0.714 243 K HN 0.238 nan 8.250 nan 0.000 0.440 244 I N 1.357 121.899 120.570 -0.047 0.000 2.252 244 I HA -0.259 3.911 4.170 0.000 0.000 0.245 244 I C 2.507 178.599 176.117 -0.042 0.000 1.102 244 I CA 1.281 62.556 61.300 -0.042 0.000 1.385 244 I CB -0.775 37.204 38.000 -0.035 0.000 1.064 244 I HN 0.318 nan 8.210 nan 0.000 0.414 245 M N 0.966 120.543 119.600 -0.039 0.000 2.065 245 M HA -0.281 4.199 4.480 0.000 0.000 0.259 245 M C 1.805 178.050 176.300 -0.092 0.000 1.069 245 M CA 2.141 57.411 55.300 -0.051 0.000 1.110 245 M CB -0.296 32.282 32.600 -0.037 0.000 1.328 245 M HN 0.113 nan 8.290 nan 0.000 0.405 246 D N 0.440 120.786 120.400 -0.091 0.000 2.133 246 D HA -0.216 4.424 4.640 0.000 0.000 0.195 246 D C 1.854 178.097 176.300 -0.096 0.000 0.997 246 D CA 1.440 55.375 54.000 -0.109 0.000 0.840 246 D CB -0.481 40.271 40.800 -0.080 0.000 0.947 246 D HN 0.480 nan 8.370 nan 0.000 0.452 247 K N 0.564 120.922 120.400 -0.070 0.000 2.032 247 K HA -0.118 4.202 4.320 0.000 0.000 0.209 247 K C 2.249 178.817 176.600 -0.055 0.000 1.048 247 K CA 0.831 57.085 56.287 -0.056 0.000 0.927 247 K CB -0.200 32.272 32.500 -0.046 0.000 0.712 247 K HN 0.137 nan 8.250 nan 0.000 0.441 248 L N 0.741 121.932 121.223 -0.054 0.000 2.141 248 L HA -0.126 4.214 4.340 0.000 0.000 0.209 248 L C 2.397 179.236 176.870 -0.052 0.000 1.094 248 L CA 0.751 55.567 54.840 -0.040 0.000 0.763 248 L CB -0.242 41.803 42.059 -0.024 0.000 0.908 248 L HN 0.211 nan 8.230 nan 0.000 0.437 249 I N -0.512 119.991 120.570 -0.112 0.000 2.252 249 I HA -0.271 3.899 4.170 0.000 0.000 0.245 249 I C 2.842 178.896 176.117 -0.106 0.000 1.102 249 I CA 1.133 62.328 61.300 -0.175 0.000 1.385 249 I CB -0.244 37.493 38.000 -0.438 0.000 1.064 249 I HN 0.220 nan 8.210 nan 0.000 0.414 250 R N 0.714 121.159 120.500 -0.092 0.000 2.062 250 R HA -0.145 4.195 4.340 0.000 0.000 0.229 250 R C 1.469 177.749 176.300 -0.034 0.000 1.128 250 R CA 1.922 57.987 56.100 -0.060 0.000 0.960 250 R CB 0.081 30.347 30.300 -0.057 0.000 0.855 250 R HN 0.338 nan 8.270 nan 0.000 0.432 251 D N -2.532 117.850 120.400 -0.031 0.000 2.525 251 D HA 0.147 4.787 4.640 0.000 0.000 0.248 251 D C 1.092 177.386 176.300 -0.010 0.000 1.000 251 D CA 1.063 55.052 54.000 -0.018 0.000 0.923 251 D CB 0.598 41.386 40.800 -0.020 0.000 1.101 251 D HN 0.444 nan 8.370 nan 0.000 0.493 252 G N 1.019 109.812 108.800 -0.011 0.000 2.175 252 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 252 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 252 G C 0.483 175.381 174.900 -0.003 0.000 0.982 252 G CA -0.075 45.025 45.100 -0.000 0.000 0.641 252 G HN 0.159 nan 8.290 nan 0.000 0.527 253 R N 0.000 120.494 120.500 -0.010 0.000 2.786 253 R HA 0.000 4.340 4.340 0.000 0.000 0.208 253 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 253 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535