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 1q0y_1_L DATA FIRST_RESID 1 DATA SEQUENCE DAVVTQESAX LTTSPGETVT LTcRSSVTTS NYANWVQEKP DHLFTGLIGG DATA SEQUENCE TNNRAPGVPA RFSGSLIGDK AALTITGAQT EDEAIYFcAL WSNNKLVFGG DATA SEQUENCE GTKLTLGQPK SSPTVTLFPP SSEELSTAKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTAGME TTQPSKQSNN XKYMASSYLT LTARAWERHS SYScQVTHEG DATA SEQUENCE HSSNXXKTLS RA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.262 176.300 -0.063 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 A N 0.260 123.033 122.820 -0.079 0.000 2.507 2 A HA 0.426 4.745 4.320 -0.001 0.000 0.235 2 A C 0.479 178.040 177.584 -0.039 0.000 1.070 2 A CA 0.141 52.142 52.037 -0.060 0.000 0.768 2 A CB 0.677 19.632 19.000 -0.076 0.000 1.011 2 A HN 0.170 nan 8.150 nan 0.000 0.502 3 V N 2.855 122.756 119.914 -0.021 0.000 2.398 3 V HA 0.338 4.458 4.120 -0.001 0.000 0.286 3 V C -0.167 175.928 176.094 0.003 0.000 1.026 3 V CA -0.459 61.840 62.300 -0.001 0.000 0.868 3 V CB 1.461 33.288 31.823 0.007 0.000 0.982 3 V HN 0.612 nan 8.190 nan 0.000 0.443 4 V N 4.353 124.278 119.914 0.017 0.000 2.370 4 V HA 0.414 4.533 4.120 -0.001 0.000 0.279 4 V C 0.384 176.503 176.094 0.042 0.000 1.029 4 V CA -0.177 62.133 62.300 0.017 0.000 0.870 4 V CB 1.586 33.414 31.823 0.008 0.000 0.984 4 V HN 0.927 nan 8.190 nan 0.000 0.451 5 T N 5.902 120.477 114.554 0.036 0.000 2.797 5 T HA 0.564 4.914 4.350 -0.001 0.000 0.279 5 T C -0.439 174.298 174.700 0.063 0.000 0.991 5 T CA -0.454 61.676 62.100 0.050 0.000 0.979 5 T CB 1.327 70.220 68.868 0.041 0.000 0.943 5 T HN 0.722 nan 8.240 nan 0.000 0.444 6 Q N 1.460 121.306 119.800 0.076 0.000 2.433 6 Q HA 0.412 4.752 4.340 -0.001 0.000 0.279 6 Q C -0.878 175.169 176.000 0.079 0.000 1.105 6 Q CA -1.120 54.742 55.803 0.099 0.000 0.815 6 Q CB 2.053 30.861 28.738 0.117 0.000 1.403 6 Q HN 0.519 nan 8.270 nan 0.000 0.435 7 E N 0.458 120.708 120.200 0.083 0.000 2.413 7 E HA -0.064 4.285 4.350 -0.001 0.000 0.263 7 E C 0.659 177.284 176.600 0.041 0.000 1.015 7 E CA 0.344 56.775 56.400 0.053 0.000 0.916 7 E CB 0.670 30.397 29.700 0.046 0.000 0.947 7 E HN 0.665 nan 8.360 nan 0.000 0.440 8 S N 2.018 117.734 115.700 0.027 0.000 2.387 8 S HA 0.105 4.575 4.470 -0.001 0.000 0.226 8 S C 0.817 175.421 174.600 0.007 0.000 1.026 8 S CA 0.500 58.710 58.200 0.017 0.000 0.972 8 S CB 0.149 63.358 63.200 0.015 0.000 0.814 8 S HN 0.572 nan 8.310 nan 0.000 0.477 12 T N 0.410 114.952 114.554 -0.019 0.000 2.841 12 T HA 0.680 5.030 4.350 -0.001 0.000 0.283 12 T C -0.642 174.051 174.700 -0.013 0.000 1.000 12 T CA -0.430 61.661 62.100 -0.014 0.000 0.977 12 T CB 2.181 71.037 68.868 -0.021 0.000 0.979 12 T HN 0.638 nan 8.240 nan 0.000 0.446 13 T N 1.029 115.581 114.554 -0.003 0.000 2.841 13 T HA 0.688 5.038 4.350 -0.001 0.000 0.296 13 T C -1.011 173.696 174.700 0.012 0.000 1.166 13 T CA -0.475 61.620 62.100 -0.009 0.000 1.007 13 T CB 1.522 70.370 68.868 -0.034 0.000 1.253 13 T HN 0.486 nan 8.240 nan 0.000 0.511 14 S N 2.197 117.899 115.700 0.004 0.000 2.621 14 S HA 0.674 5.144 4.470 -0.001 0.000 0.302 14 S C -2.700 171.901 174.600 0.002 0.000 1.093 14 S CA -1.122 57.089 58.200 0.017 0.000 1.017 14 S CB 1.540 64.749 63.200 0.014 0.000 1.077 14 S HN 0.575 nan 8.310 nan 0.000 0.517 15 P HA 0.199 nan 4.420 nan 0.000 0.264 15 P C 0.915 178.204 177.300 -0.019 0.000 1.183 15 P CA 1.104 64.201 63.100 -0.004 0.000 0.763 15 P CB 0.200 31.902 31.700 0.003 0.000 0.807 16 G N 1.371 110.151 108.800 -0.033 0.000 2.253 16 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.251 16 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.251 16 G C 0.143 175.013 174.900 -0.050 0.000 0.998 16 G CA -0.191 44.885 45.100 -0.040 0.000 0.621 16 G HN 0.559 nan 8.290 nan 0.000 0.524 17 E N 0.444 120.613 120.200 -0.051 0.000 2.312 17 E HA 0.522 4.872 4.350 -0.001 0.000 0.259 17 E C -0.293 176.257 176.600 -0.085 0.000 1.122 17 E CA -0.095 56.270 56.400 -0.058 0.000 0.922 17 E CB 0.701 30.373 29.700 -0.047 0.000 1.109 17 E HN 0.106 nan 8.360 nan 0.000 0.442 18 T N 1.012 115.515 114.554 -0.085 0.000 2.795 18 T HA 0.363 4.713 4.350 -0.001 0.000 0.282 18 T C -0.839 173.795 174.700 -0.110 0.000 0.980 18 T CA -0.485 61.550 62.100 -0.109 0.000 1.012 18 T CB 1.158 69.970 68.868 -0.094 0.000 0.936 18 T HN 0.134 nan 8.240 nan 0.000 0.457 19 V N 3.494 123.320 119.914 -0.146 0.000 2.789 19 V HA 0.720 4.839 4.120 -0.001 0.000 0.311 19 V C -0.793 175.195 176.094 -0.176 0.000 1.073 19 V CA -0.374 61.840 62.300 -0.143 0.000 0.921 19 V CB 2.530 34.264 31.823 -0.148 0.000 1.009 19 V HN 0.979 nan 8.190 nan 0.000 0.426 20 T N 7.352 121.818 114.554 -0.146 0.000 2.812 20 T HA 0.685 5.034 4.350 -0.001 0.000 0.282 20 T C -1.004 173.612 174.700 -0.140 0.000 0.990 20 T CA -0.300 61.706 62.100 -0.157 0.000 0.960 20 T CB 1.251 70.058 68.868 -0.102 0.000 0.948 20 T HN 0.377 nan 8.240 nan 0.000 0.438 21 L N 3.318 124.417 121.223 -0.206 0.000 2.334 21 L HA 0.731 5.071 4.340 -0.001 0.000 0.276 21 L C 0.855 177.752 176.870 0.045 0.000 1.014 21 L CA -0.454 54.323 54.840 -0.105 0.000 0.815 21 L CB 1.832 43.781 42.059 -0.184 0.000 1.268 21 L HN 0.838 nan 8.230 nan 0.000 0.428 22 T N -1.854 112.833 114.554 0.221 0.000 2.942 22 T HA 0.661 5.010 4.350 -0.001 0.000 0.289 22 T C -0.763 174.170 174.700 0.389 0.000 1.044 22 T CA -0.790 61.497 62.100 0.312 0.000 1.023 22 T CB 1.724 70.687 68.868 0.157 0.000 1.123 22 T HN 0.659 nan 8.240 nan 0.000 0.512 23 c N 2.376 121.151 118.600 0.290 0.000 2.522 23 c HA 0.750 5.320 4.570 -0.001 0.000 0.344 23 c C -0.293 173.834 174.090 0.062 0.000 1.104 23 c CA -0.602 55.789 56.329 0.102 0.000 1.317 23 c CB -0.126 42.312 42.510 -0.120 0.000 1.896 23 c HN 1.149 nan 8.230 nan 0.000 0.443 24 R N 3.494 124.021 120.500 0.044 0.000 2.664 24 R HA 0.736 5.076 4.340 -0.001 0.000 0.286 24 R C -0.523 175.782 176.300 0.007 0.000 0.967 24 R CA -0.070 56.048 56.100 0.029 0.000 0.933 24 R CB 1.757 32.078 30.300 0.036 0.000 1.146 24 R HN 0.733 nan 8.270 nan 0.000 0.468 25 S N 0.719 116.418 115.700 -0.002 0.000 2.501 25 S HA 0.146 4.616 4.470 -0.001 0.000 0.301 25 S C 0.155 174.748 174.600 -0.011 0.000 1.096 25 S CA -0.673 57.518 58.200 -0.015 0.000 1.063 25 S CB 1.355 64.537 63.200 -0.030 0.000 1.042 25 S HN 0.679 nan 8.310 nan 0.000 0.494 26 S N 2.835 118.528 115.700 -0.013 0.000 2.967 26 S HA 0.345 4.814 4.470 -0.001 0.000 0.254 26 S C -0.094 174.495 174.600 -0.017 0.000 1.089 26 S CA -0.447 57.747 58.200 -0.010 0.000 1.183 26 S CB -0.914 62.281 63.200 -0.008 0.000 0.848 26 S HN 0.547 nan 8.310 nan 0.000 0.477 27 V N 1.242 121.155 119.914 -0.002 0.000 2.817 27 V HA 0.606 4.726 4.120 -0.001 0.000 0.303 27 V C -0.035 176.055 176.094 -0.006 0.000 1.151 27 V CA -0.447 61.849 62.300 -0.008 0.000 0.929 27 V CB 2.107 33.936 31.823 0.010 0.000 1.030 27 V HN 0.644 nan 8.190 nan 0.000 0.427 28 T N -1.193 113.343 114.554 -0.029 0.000 2.926 28 T HA 0.380 4.730 4.350 -0.001 0.000 0.289 28 T C 1.190 175.860 174.700 -0.049 0.000 1.054 28 T CA 0.174 62.256 62.100 -0.030 0.000 1.015 28 T CB 1.672 70.515 68.868 -0.042 0.000 1.167 28 T HN 0.852 nan 8.240 nan 0.000 0.526 29 T N -1.304 113.230 114.554 -0.033 0.000 3.025 29 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 29 T C 1.771 176.365 174.700 -0.176 0.000 1.126 29 T CA 1.181 63.265 62.100 -0.027 0.000 1.105 29 T CB -0.805 68.078 68.868 0.026 0.000 0.884 29 T HN 0.477 nan 8.240 nan 0.000 0.522 30 S N 1.850 117.404 115.700 -0.243 0.000 2.522 30 S HA 0.083 4.553 4.470 -0.001 0.000 0.227 30 S C 1.466 175.656 174.600 -0.682 0.000 0.986 30 S CA 0.388 58.304 58.200 -0.472 0.000 0.929 30 S CB -0.370 62.697 63.200 -0.221 0.000 0.769 30 S HN 0.716 nan 8.310 nan 0.000 0.529 31 N N 0.325 118.796 118.700 -0.381 0.000 2.336 31 N HA 0.157 4.897 4.740 -0.001 0.000 0.189 31 N C -0.762 174.712 175.510 -0.061 0.000 1.113 31 N CA -0.180 52.755 53.050 -0.193 0.000 0.858 31 N CB -0.168 38.267 38.487 -0.086 0.000 0.970 31 N HN 0.351 nan 8.380 nan 0.000 0.471 32 Y N -0.194 120.152 120.300 0.077 0.000 3.001 32 Y HA -0.324 4.226 4.550 -0.001 0.000 0.207 32 Y C 0.559 176.474 175.900 0.025 0.000 1.231 32 Y CA -0.449 57.678 58.100 0.046 0.000 1.024 32 Y CB -2.294 36.176 38.460 0.017 0.000 1.267 32 Y HN 0.084 nan 8.280 nan 0.000 0.501 33 A N 1.325 124.216 122.820 0.118 0.000 2.584 33 A HA 0.081 4.401 4.320 -0.001 0.000 0.239 33 A C 0.480 178.084 177.584 0.033 0.000 1.043 33 A CA 0.341 52.390 52.037 0.020 0.000 0.756 33 A CB 0.089 19.108 19.000 0.032 0.000 0.963 33 A HN 0.670 nan 8.150 nan 0.000 0.511 34 N N 0.789 119.430 118.700 -0.099 0.000 2.335 34 N HA 0.568 5.308 4.740 -0.001 0.000 0.304 34 N C -1.667 173.750 175.510 -0.155 0.000 1.135 34 N CA -0.235 52.810 53.050 -0.008 0.000 0.817 34 N CB 1.524 40.020 38.487 0.015 0.000 1.294 34 N HN 0.725 nan 8.380 nan 0.000 0.497 35 W N 1.356 122.761 121.300 0.175 0.000 2.830 35 W HA 0.424 5.084 4.660 -0.000 0.000 0.335 35 W C -0.414 176.241 176.519 0.226 0.000 1.043 35 W CA -0.668 56.812 57.345 0.225 0.000 1.239 35 W CB 1.258 30.843 29.460 0.210 0.000 1.378 35 W HN 0.101 nan 8.180 nan 0.000 0.456 36 V N 0.402 120.614 119.914 0.497 0.000 2.864 36 V HA 0.658 4.778 4.120 -0.001 0.000 0.314 36 V C -0.761 175.505 176.094 0.288 0.000 1.073 36 V CA -1.185 61.343 62.300 0.379 0.000 0.956 36 V CB 1.820 33.906 31.823 0.439 0.000 1.023 36 V HN 0.590 nan 8.190 nan 0.000 0.435 37 Q N 1.716 121.550 119.800 0.057 0.000 2.331 37 Q HA 0.491 4.831 4.340 -0.001 0.000 0.267 37 Q C -1.045 174.721 176.000 -0.391 0.000 1.006 37 Q CA -0.421 55.207 55.803 -0.291 0.000 0.818 37 Q CB 2.119 30.640 28.738 -0.363 0.000 1.276 37 Q HN 1.008 nan 8.270 nan 0.000 0.450 38 E N 4.532 124.394 120.200 -0.563 0.000 2.145 38 E HA 0.315 4.664 4.350 -0.001 0.000 0.262 38 E C -1.160 175.203 176.600 -0.395 0.000 0.883 38 E CA -0.386 55.567 56.400 -0.745 0.000 0.748 38 E CB 1.051 30.097 29.700 -1.091 0.000 1.140 38 E HN 0.471 nan 8.360 nan 0.000 0.417 39 K N 3.796 124.035 120.400 -0.268 0.000 2.177 39 K HA 0.432 4.752 4.320 -0.001 0.000 0.238 39 K C -2.468 174.083 176.600 -0.082 0.000 1.015 39 K CA -2.169 54.036 56.287 -0.138 0.000 0.922 39 K CB 0.774 33.219 32.500 -0.090 0.000 1.127 39 K HN 0.363 nan 8.250 nan 0.000 0.469 40 P HA -0.149 nan 4.420 nan 0.000 0.263 40 P C -0.671 176.611 177.300 -0.030 0.000 1.168 40 P CA 1.109 64.210 63.100 0.002 0.000 0.759 40 P CB 0.189 31.901 31.700 0.020 0.000 0.782 41 D N 2.416 122.811 120.400 -0.008 0.000 2.809 41 D HA -0.184 4.455 4.640 -0.001 0.000 0.234 41 D C -0.020 176.065 176.300 -0.358 0.000 1.111 41 D CA 0.927 54.858 54.000 -0.115 0.000 0.726 41 D CB -1.999 38.712 40.800 -0.148 0.000 1.089 41 D HN 0.825 nan 8.370 nan 0.000 0.436 42 H N -2.333 116.772 119.070 0.059 0.000 2.284 42 H HA -0.211 4.345 4.556 -0.000 0.000 0.322 42 H C -0.783 174.644 175.328 0.165 0.000 0.973 42 H CA 0.640 56.761 56.048 0.121 0.000 1.076 42 H CB -1.687 28.200 29.762 0.208 0.000 1.596 42 H HN 0.296 nan 8.280 nan 0.000 0.361 43 L N 2.849 124.075 121.223 0.005 0.000 2.272 43 L HA 0.417 4.757 4.340 -0.001 0.000 0.284 43 L C -0.638 176.239 176.870 0.013 0.000 1.045 43 L CA -0.425 54.431 54.840 0.026 0.000 0.842 43 L CB 0.302 42.333 42.059 -0.047 0.000 1.224 43 L HN 0.271 nan 8.230 nan 0.000 0.430 44 F N 2.455 122.411 119.950 0.009 0.000 2.399 44 F HA 0.710 5.237 4.527 -0.000 0.000 0.328 44 F C 0.791 176.593 175.800 0.002 0.000 1.084 44 F CA -0.302 57.705 58.000 0.010 0.000 1.053 44 F CB 1.988 40.992 39.000 0.007 0.000 1.209 44 F HN 0.308 nan 8.300 nan 0.000 0.502 45 T N 0.913 115.576 114.554 0.183 0.000 3.159 45 T HA 0.526 4.876 4.350 -0.001 0.000 0.343 45 T C -0.454 174.309 174.700 0.105 0.000 1.364 45 T CA -0.679 61.485 62.100 0.106 0.000 1.102 45 T CB 0.857 69.742 68.868 0.029 0.000 1.263 45 T HN 0.903 nan 8.240 nan 0.000 0.477 46 G N 2.594 111.456 108.800 0.102 0.000 2.483 46 G HA2 0.528 4.488 3.960 -0.001 0.000 0.248 46 G HA3 0.528 4.488 3.960 -0.001 0.000 0.248 46 G C 0.535 175.472 174.900 0.062 0.000 1.248 46 G CA -0.360 44.809 45.100 0.113 0.000 0.838 46 G HN 0.729 nan 8.290 nan 0.000 0.566 47 L N 1.204 122.485 121.223 0.098 0.000 2.588 47 L HA 0.386 4.725 4.340 -0.001 0.000 0.194 47 L C 0.145 177.082 176.870 0.111 0.000 1.070 47 L CA 0.164 55.021 54.840 0.030 0.000 0.852 47 L CB 0.170 42.222 42.059 -0.010 0.000 1.199 47 L HN 0.282 nan 8.230 nan 0.000 0.486 48 I N 0.031 120.736 120.570 0.224 0.000 2.608 48 I HA 0.563 4.732 4.170 -0.001 0.000 0.295 48 I C -0.175 176.078 176.117 0.227 0.000 1.049 48 I CA -0.299 61.151 61.300 0.250 0.000 1.063 48 I CB 1.521 39.757 38.000 0.393 0.000 1.248 48 I HN -0.014 nan 8.210 nan 0.000 0.424 49 G N 1.749 110.647 108.800 0.164 0.000 2.574 49 G HA2 0.542 4.502 3.960 -0.001 0.000 0.299 49 G HA3 0.542 4.502 3.960 -0.001 0.000 0.299 49 G C 0.243 175.218 174.900 0.124 0.000 1.298 49 G CA -0.325 44.846 45.100 0.118 0.000 0.952 49 G HN 1.006 nan 8.290 nan 0.000 0.477 50 G N 0.004 108.881 108.800 0.129 0.000 2.366 50 G HA2 0.025 3.985 3.960 -0.001 0.000 0.299 50 G HA3 0.025 3.985 3.960 -0.001 0.000 0.299 50 G C 1.099 176.110 174.900 0.184 0.000 1.020 50 G CA 1.304 46.511 45.100 0.180 0.000 1.026 50 G HN 2.023 nan 8.290 nan 0.000 0.512 51 T N -2.001 112.670 114.554 0.196 0.000 12.655 51 T HA -0.374 3.976 4.350 -0.001 0.000 0.417 51 T C 1.439 176.264 174.700 0.208 0.000 1.457 51 T CA 2.545 64.765 62.100 0.200 0.000 2.398 51 T CB -1.416 67.543 68.868 0.153 0.000 2.819 51 T HN 1.792 nan 8.240 nan 0.000 0.750 52 N N 0.462 119.257 118.700 0.158 0.000 2.167 52 N HA 0.127 4.867 4.740 -0.001 0.000 0.234 52 N C -0.753 174.822 175.510 0.110 0.000 1.312 52 N CA -0.560 52.569 53.050 0.132 0.000 0.861 52 N CB 0.604 39.151 38.487 0.099 0.000 1.217 52 N HN 0.282 nan 8.380 nan 0.000 0.504 53 N N 1.955 120.721 118.700 0.110 0.000 2.472 53 N HA 0.116 4.856 4.740 -0.001 0.000 0.277 53 N C -0.826 174.740 175.510 0.093 0.000 1.081 53 N CA -0.108 52.993 53.050 0.085 0.000 0.973 53 N CB 1.856 40.382 38.487 0.065 0.000 1.105 53 N HN 0.294 nan 8.380 nan 0.000 0.470 54 R N 1.238 121.786 120.500 0.079 0.000 2.312 54 R HA 0.472 4.812 4.340 -0.001 0.000 0.311 54 R C -0.105 176.231 176.300 0.059 0.000 1.004 54 R CA -0.566 55.582 56.100 0.080 0.000 0.902 54 R CB 0.694 31.045 30.300 0.085 0.000 1.073 54 R HN 0.646 nan 8.270 nan 0.000 0.457 55 A N 5.693 128.545 122.820 0.053 0.000 2.448 55 A HA 0.262 4.582 4.320 -0.001 0.000 0.239 55 A C -2.100 175.501 177.584 0.029 0.000 1.080 55 A CA -1.051 51.008 52.037 0.036 0.000 0.779 55 A CB -0.231 18.789 19.000 0.032 0.000 1.026 55 A HN 0.567 nan 8.150 nan 0.000 0.499 56 P HA 0.286 nan 4.420 nan 0.000 0.268 56 P C 1.014 178.326 177.300 0.020 0.000 1.204 56 P CA 1.699 64.812 63.100 0.021 0.000 0.768 56 P CB 0.663 32.373 31.700 0.016 0.000 0.842 57 G N 1.393 110.207 108.800 0.025 0.000 2.245 57 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 57 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 57 G C 0.222 175.142 174.900 0.032 0.000 0.985 57 G CA 0.040 45.156 45.100 0.026 0.000 0.625 57 G HN 0.537 nan 8.290 nan 0.000 0.536 58 V N 2.787 122.718 119.914 0.028 0.000 2.572 58 V HA 0.332 4.452 4.120 -0.001 0.000 0.291 58 V C -1.113 175.047 176.094 0.111 0.000 1.039 58 V CA -0.890 61.426 62.300 0.027 0.000 1.055 58 V CB 0.973 32.786 31.823 -0.018 0.000 0.969 58 V HN 0.169 nan 8.190 nan 0.000 0.482 59 P HA 0.037 nan 4.420 nan 0.000 0.265 59 P C 0.564 178.015 177.300 0.251 0.000 1.187 59 P CA 0.205 63.450 63.100 0.243 0.000 0.766 59 P CB 0.616 32.522 31.700 0.344 0.000 0.820 60 A N 4.489 127.389 122.820 0.133 0.000 2.125 60 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 60 A C 1.852 179.469 177.584 0.054 0.000 1.156 60 A CA 1.266 53.357 52.037 0.090 0.000 0.671 60 A CB -0.841 18.188 19.000 0.048 0.000 0.794 60 A HN 0.679 nan 8.150 nan 0.000 0.459 61 R N -1.851 118.651 120.500 0.004 0.000 2.328 61 R HA 0.067 4.407 4.340 -0.001 0.000 0.207 61 R C -0.595 175.534 176.300 -0.285 0.000 1.056 61 R CA 0.324 56.326 56.100 -0.163 0.000 1.016 61 R CB -0.468 29.673 30.300 -0.264 0.000 0.872 61 R HN 0.349 nan 8.270 nan 0.000 0.471 62 F N 1.768 121.701 119.950 -0.028 0.000 2.408 62 F HA 0.338 4.865 4.527 -0.001 0.000 0.344 62 F C 0.326 176.097 175.800 -0.049 0.000 1.112 62 F CA -0.401 57.569 58.000 -0.049 0.000 1.096 62 F CB 1.789 40.785 39.000 -0.005 0.000 1.129 62 F HN 0.068 nan 8.300 nan 0.000 0.486 63 S N 1.464 117.202 115.700 0.064 0.000 2.541 63 S HA 0.877 5.346 4.470 -0.001 0.000 0.271 63 S C -0.768 173.812 174.600 -0.034 0.000 1.133 63 S CA -0.874 57.343 58.200 0.028 0.000 0.876 63 S CB 1.610 64.809 63.200 -0.000 0.000 1.105 63 S HN 0.913 nan 8.310 nan 0.000 0.470 64 G N 0.480 109.293 108.800 0.022 0.000 2.453 64 G HA2 0.798 4.758 3.960 -0.001 0.000 0.323 64 G HA3 0.798 4.758 3.960 -0.001 0.000 0.323 64 G C -0.497 174.453 174.900 0.083 0.000 1.198 64 G CA -0.331 44.794 45.100 0.042 0.000 0.959 64 G HN 1.740 nan 8.290 nan 0.000 0.482 65 S N -0.358 115.409 115.700 0.111 0.000 2.724 65 S HA 0.674 5.143 4.470 -0.001 0.000 0.278 65 S C -1.438 173.241 174.600 0.132 0.000 1.190 65 S CA -0.915 57.345 58.200 0.100 0.000 0.860 65 S CB 0.854 64.084 63.200 0.049 0.000 1.206 65 S HN 0.611 nan 8.310 nan 0.000 0.507 66 L N 0.873 122.154 121.223 0.096 0.000 2.346 66 L HA 0.647 4.986 4.340 -0.001 0.000 0.276 66 L C -1.148 175.761 176.870 0.066 0.000 1.006 66 L CA -0.754 54.142 54.840 0.093 0.000 0.817 66 L CB 1.626 43.728 42.059 0.073 0.000 1.272 66 L HN 0.616 nan 8.230 nan 0.000 0.421 67 I N 2.706 123.317 120.570 0.068 0.000 2.466 67 I HA 0.447 4.617 4.170 -0.001 0.000 0.279 67 I C 0.816 176.959 176.117 0.043 0.000 1.033 67 I CA -0.139 61.188 61.300 0.046 0.000 1.123 67 I CB 1.345 39.370 38.000 0.042 0.000 1.237 67 I HN 0.905 nan 8.210 nan 0.000 0.460 68 G N 5.983 114.802 108.800 0.032 0.000 2.536 68 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.280 68 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.280 68 G C 0.445 175.362 174.900 0.029 0.000 1.152 68 G CA 0.496 45.612 45.100 0.027 0.000 0.970 68 G HN 0.768 nan 8.290 nan 0.000 0.549 69 D N 1.482 121.899 120.400 0.028 0.000 2.342 69 D HA 0.211 4.851 4.640 -0.001 0.000 0.221 69 D C 0.696 177.016 176.300 0.034 0.000 1.101 69 D CA 0.522 54.537 54.000 0.024 0.000 0.837 69 D CB 0.158 40.968 40.800 0.016 0.000 0.938 69 D HN 0.657 nan 8.370 nan 0.000 0.508 70 K N 0.005 120.436 120.400 0.051 0.000 2.295 70 K HA 0.710 5.030 4.320 -0.001 0.000 0.239 70 K C -0.635 176.032 176.600 0.111 0.000 0.991 70 K CA -1.033 55.298 56.287 0.074 0.000 0.845 70 K CB 2.342 34.894 32.500 0.085 0.000 1.197 70 K HN -0.002 nan 8.250 nan 0.000 0.441 71 A N 0.752 123.666 122.820 0.156 0.000 2.293 71 A HA 0.798 5.117 4.320 -0.001 0.000 0.302 71 A C -0.895 176.943 177.584 0.422 0.000 1.119 71 A CA -0.409 51.781 52.037 0.256 0.000 0.823 71 A CB 0.903 20.040 19.000 0.227 0.000 1.097 71 A HN 0.709 nan 8.150 nan 0.000 0.491 72 A N 0.434 123.509 122.820 0.426 0.000 2.539 72 A HA 0.673 4.992 4.320 -0.001 0.000 0.296 72 A C -1.473 176.005 177.584 -0.176 0.000 1.073 72 A CA -0.422 51.752 52.037 0.230 0.000 0.700 72 A CB 1.332 20.373 19.000 0.068 0.000 1.296 72 A HN 1.663 nan 8.150 nan 0.000 0.405 73 L N 1.105 121.870 121.223 -0.763 0.000 2.333 73 L HA 0.758 5.097 4.340 -0.001 0.000 0.280 73 L C -0.507 176.044 176.870 -0.532 0.000 1.004 73 L CA 0.336 54.567 54.840 -1.016 0.000 0.820 73 L CB 2.032 42.983 42.059 -1.847 0.000 1.247 73 L HN 0.645 nan 8.230 nan 0.000 0.416 74 T N 6.434 120.785 114.554 -0.339 0.000 2.797 74 T HA 0.623 4.972 4.350 -0.001 0.000 0.279 74 T C -0.287 174.247 174.700 -0.276 0.000 0.991 74 T CA -0.105 61.842 62.100 -0.255 0.000 0.979 74 T CB 0.902 69.670 68.868 -0.166 0.000 0.943 74 T HN 0.426 nan 8.240 nan 0.000 0.444 75 I N 3.825 124.198 120.570 -0.328 0.000 2.420 75 I HA 0.283 4.453 4.170 -0.001 0.000 0.282 75 I C 0.844 176.764 176.117 -0.329 0.000 1.019 75 I CA -0.814 60.208 61.300 -0.464 0.000 1.130 75 I CB 1.559 39.229 38.000 -0.550 0.000 1.262 75 I HN 0.652 nan 8.210 nan 0.000 0.454 76 T N 1.275 115.657 114.554 -0.288 0.000 2.874 76 T HA 0.475 4.825 4.350 -0.001 0.000 0.281 76 T C 1.041 175.629 174.700 -0.187 0.000 0.994 76 T CA -0.127 61.859 62.100 -0.191 0.000 1.015 76 T CB 1.577 70.362 68.868 -0.139 0.000 1.028 76 T HN 0.946 nan 8.240 nan 0.000 0.523 77 G N 0.860 109.584 108.800 -0.128 0.000 2.396 77 G HA2 0.098 4.058 3.960 -0.001 0.000 0.288 77 G HA3 0.098 4.058 3.960 -0.001 0.000 0.288 77 G C 0.402 175.230 174.900 -0.119 0.000 0.926 77 G CA -0.122 44.916 45.100 -0.103 0.000 1.211 77 G HN 1.491 nan 8.290 nan 0.000 0.496 78 A N 0.519 123.263 122.820 -0.127 0.000 2.565 78 A HA 0.449 4.768 4.320 -0.001 0.000 0.237 78 A C 0.726 178.274 177.584 -0.060 0.000 1.053 78 A CA 0.545 52.510 52.037 -0.120 0.000 0.755 78 A CB 0.339 19.281 19.000 -0.097 0.000 0.980 78 A HN 0.611 nan 8.150 nan 0.000 0.506 79 Q N 0.819 120.597 119.800 -0.035 0.000 2.257 79 Q HA 0.317 4.657 4.340 -0.001 0.000 0.262 79 Q C 1.473 177.499 176.000 0.043 0.000 0.997 79 Q CA 0.285 56.093 55.803 0.008 0.000 0.873 79 Q CB 1.366 30.120 28.738 0.026 0.000 1.312 79 Q HN 0.954 nan 8.270 nan 0.000 0.450 80 T N -1.912 112.669 114.554 0.045 0.000 2.803 80 T HA -0.235 4.115 4.350 -0.001 0.000 0.269 80 T C 1.189 175.940 174.700 0.086 0.000 1.052 80 T CA 1.827 63.967 62.100 0.066 0.000 1.136 80 T CB -0.063 68.835 68.868 0.050 0.000 0.864 80 T HN 0.772 nan 8.240 nan 0.000 0.467 81 E N 1.246 121.495 120.200 0.082 0.000 2.409 81 E HA -0.133 4.217 4.350 -0.001 0.000 0.198 81 E C 0.946 177.633 176.600 0.145 0.000 1.024 81 E CA 0.963 57.420 56.400 0.096 0.000 0.861 81 E CB -0.313 29.439 29.700 0.086 0.000 0.788 81 E HN 0.422 nan 8.360 nan 0.000 0.521 82 D N 1.517 122.022 120.400 0.175 0.000 2.349 82 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 82 D C 0.103 176.586 176.300 0.306 0.000 1.029 82 D CA 0.353 54.527 54.000 0.290 0.000 0.879 82 D CB -0.065 40.870 40.800 0.225 0.000 0.906 82 D HN 0.417 nan 8.370 nan 0.000 0.528 83 E N 0.658 120.976 120.200 0.197 0.000 2.366 83 E HA 0.302 4.651 4.350 -0.001 0.000 0.266 83 E C -0.472 176.208 176.600 0.134 0.000 1.015 83 E CA -0.240 56.269 56.400 0.182 0.000 0.906 83 E CB 0.446 30.234 29.700 0.146 0.000 0.979 83 E HN 0.104 nan 8.360 nan 0.000 0.443 84 A N 4.174 127.068 122.820 0.124 0.000 2.361 84 A HA 0.364 4.684 4.320 -0.001 0.000 0.297 84 A C -1.525 175.988 177.584 -0.118 0.000 1.036 84 A CA -0.836 51.148 52.037 -0.089 0.000 0.589 84 A CB 0.577 19.376 19.000 -0.335 0.000 1.418 84 A HN 0.546 nan 8.150 nan 0.000 0.539 85 I N 1.016 121.421 120.570 -0.276 0.000 2.330 85 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 85 I C -1.388 174.468 176.117 -0.436 0.000 1.001 85 I CA -0.298 60.842 61.300 -0.267 0.000 1.193 85 I CB 1.039 38.895 38.000 -0.241 0.000 1.345 85 I HN 0.543 nan 8.210 nan 0.000 0.461 86 Y N 6.137 126.333 120.300 -0.173 0.000 2.335 86 Y HA 0.437 4.986 4.550 -0.001 0.000 0.339 86 Y C -0.318 175.559 175.900 -0.039 0.000 0.987 86 Y CA -0.399 57.717 58.100 0.027 0.000 1.140 86 Y CB 0.781 39.346 38.460 0.176 0.000 1.173 86 Y HN 0.319 nan 8.280 nan 0.000 0.486 87 F N 2.661 122.826 119.950 0.359 0.000 2.450 87 F HA 0.570 5.097 4.527 -0.001 0.000 0.332 87 F C 0.273 176.200 175.800 0.212 0.000 1.093 87 F CA -1.061 57.119 58.000 0.300 0.000 1.003 87 F CB 1.060 40.246 39.000 0.310 0.000 1.151 87 F HN 0.517 nan 8.300 nan 0.000 0.474 88 c N 1.170 119.837 118.600 0.112 0.000 2.399 88 c HA 0.998 5.568 4.570 -0.001 0.000 0.348 88 c C -0.325 173.692 174.090 -0.122 0.000 1.183 88 c CA -0.793 55.282 56.329 -0.422 0.000 2.023 88 c CB 0.652 42.490 42.510 -1.119 0.000 2.361 88 c HN 1.074 nan 8.230 nan 0.000 0.521 89 A N 2.406 125.070 122.820 -0.260 0.000 2.427 89 A HA 0.815 5.135 4.320 -0.001 0.000 0.298 89 A C -1.144 176.301 177.584 -0.233 0.000 1.036 89 A CA -0.504 51.336 52.037 -0.328 0.000 0.701 89 A CB 0.822 19.474 19.000 -0.580 0.000 1.250 89 A HN 1.006 nan 8.150 nan 0.000 0.412 90 L N 1.997 123.112 121.223 -0.180 0.000 2.362 90 L HA 0.501 4.841 4.340 -0.001 0.000 0.271 90 L C -0.612 176.270 176.870 0.020 0.000 1.002 90 L CA -0.528 54.272 54.840 -0.067 0.000 0.818 90 L CB 2.030 44.039 42.059 -0.084 0.000 1.298 90 L HN 0.855 nan 8.230 nan 0.000 0.420 91 W N 4.207 125.459 121.300 -0.079 0.000 2.308 91 W HA 0.516 5.175 4.660 -0.001 0.000 0.311 91 W C -0.733 175.750 176.519 -0.061 0.000 1.088 91 W CA -0.377 56.947 57.345 -0.034 0.000 1.309 91 W CB 1.622 31.154 29.460 0.119 0.000 1.229 91 W HN 0.607 nan 8.180 nan 0.000 0.427 92 S N 5.100 120.462 115.700 -0.562 0.000 2.543 92 S HA 0.279 4.749 4.470 -0.001 0.000 0.271 92 S C -0.374 173.897 174.600 -0.547 0.000 1.148 92 S CA -0.751 57.170 58.200 -0.466 0.000 0.914 92 S CB 1.287 64.342 63.200 -0.242 0.000 1.096 92 S HN 0.610 nan 8.310 nan 0.000 0.471 93 N N 1.792 120.230 118.700 -0.437 0.000 2.754 93 N HA -0.186 4.554 4.740 -0.001 0.000 0.248 93 N C -0.264 174.971 175.510 -0.458 0.000 1.093 93 N CA 1.031 53.880 53.050 -0.336 0.000 0.699 93 N CB -1.991 36.353 38.487 -0.238 0.000 1.016 93 N HN 0.990 nan 8.380 nan 0.000 0.552 94 N N -1.681 116.585 118.700 -0.722 0.000 2.714 94 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 94 N C -1.055 173.841 175.510 -1.025 0.000 1.117 94 N CA 1.574 54.161 53.050 -0.772 0.000 0.719 94 N CB -0.261 38.133 38.487 -0.154 0.000 1.081 94 N HN 0.551 nan 8.380 nan 0.000 0.557 95 K N -0.007 119.655 120.400 -1.230 0.000 2.422 95 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 95 K C -0.717 175.577 176.600 -0.509 0.000 0.933 95 K CA -0.933 54.979 56.287 -0.625 0.000 0.798 95 K CB 2.232 34.544 32.500 -0.314 0.000 1.238 95 K HN 0.011 nan 8.250 nan 0.000 0.428 96 L N 2.241 123.456 121.223 -0.014 0.000 2.264 96 L HA 0.328 4.668 4.340 -0.001 0.000 0.289 96 L C -1.087 175.704 176.870 -0.132 0.000 1.044 96 L CA -0.511 54.375 54.840 0.077 0.000 0.807 96 L CB 1.272 43.417 42.059 0.143 0.000 1.192 96 L HN 0.373 nan 8.230 nan 0.000 0.425 97 V N 5.982 125.780 119.914 -0.193 0.000 2.448 97 V HA 0.439 4.559 4.120 -0.001 0.000 0.295 97 V C -0.262 175.719 176.094 -0.189 0.000 1.025 97 V CA -0.530 61.693 62.300 -0.128 0.000 0.859 97 V CB 1.319 33.095 31.823 -0.078 0.000 0.988 97 V HN 0.483 nan 8.190 nan 0.000 0.431 98 F N 2.101 122.061 119.950 0.017 0.000 2.397 98 F HA 0.693 5.219 4.527 -0.001 0.000 0.331 98 F C 1.196 177.043 175.800 0.079 0.000 1.090 98 F CA -0.010 58.016 58.000 0.044 0.000 1.065 98 F CB 1.268 40.284 39.000 0.027 0.000 1.184 98 F HN 0.609 nan 8.300 nan 0.000 0.499 99 G N 0.395 109.384 108.800 0.315 0.000 2.616 99 G HA2 0.375 4.334 3.960 -0.001 0.000 0.268 99 G HA3 0.375 4.334 3.960 -0.001 0.000 0.268 99 G C 0.965 176.074 174.900 0.350 0.000 1.213 99 G CA -0.315 44.924 45.100 0.231 0.000 0.926 99 G HN 0.911 nan 8.290 nan 0.000 0.523 100 G N -1.470 107.473 108.800 0.239 0.000 2.744 100 G HA2 0.471 4.431 3.960 -0.001 0.000 0.211 100 G HA3 0.471 4.431 3.960 -0.001 0.000 0.211 100 G C 0.978 176.005 174.900 0.212 0.000 1.143 100 G CA 0.932 46.185 45.100 0.255 0.000 0.788 100 G HN 1.954 nan 8.290 nan 0.000 0.534 101 G N -1.377 107.445 108.800 0.037 0.000 2.777 101 G HA2 0.067 4.027 3.960 -0.001 0.000 0.686 101 G HA3 0.067 4.027 3.960 -0.001 0.000 0.686 101 G C -0.475 174.282 174.900 -0.239 0.000 1.177 101 G CA -0.366 44.414 45.100 -0.533 0.000 0.775 101 G HN 0.571 nan 8.290 nan 0.000 0.613 102 T N 1.988 116.444 114.554 -0.164 0.000 2.770 102 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 102 T C 0.430 175.129 174.700 -0.002 0.000 0.988 102 T CA -0.522 61.571 62.100 -0.012 0.000 0.957 102 T CB 1.564 70.489 68.868 0.095 0.000 0.930 102 T HN 0.719 nan 8.240 nan 0.000 0.443 103 K N 3.700 124.095 120.400 -0.010 0.000 2.273 103 K HA 0.379 4.699 4.320 -0.001 0.000 0.287 103 K C -0.616 176.018 176.600 0.057 0.000 1.089 103 K CA -0.704 55.590 56.287 0.012 0.000 0.909 103 K CB 0.150 32.645 32.500 -0.010 0.000 1.123 103 K HN 0.341 nan 8.250 nan 0.000 0.473 104 L N 4.655 125.959 121.223 0.135 0.000 2.265 104 L HA 0.338 4.678 4.340 -0.001 0.000 0.288 104 L C -0.434 176.496 176.870 0.100 0.000 1.058 104 L CA 0.491 55.405 54.840 0.124 0.000 0.809 104 L CB 1.348 43.525 42.059 0.196 0.000 1.179 104 L HN 0.686 nan 8.230 nan 0.000 0.429 105 T N 4.855 119.439 114.554 0.050 0.000 2.893 105 T HA 0.620 4.970 4.350 -0.001 0.000 0.281 105 T C -0.593 174.144 174.700 0.062 0.000 1.027 105 T CA -0.527 61.599 62.100 0.044 0.000 0.953 105 T CB 0.858 69.716 68.868 -0.017 0.000 1.434 105 T HN 0.465 nan 8.240 nan 0.000 0.597 106 L N 1.110 122.433 121.223 0.166 0.000 2.485 106 L HA 0.466 4.806 4.340 -0.001 0.000 0.260 106 L C 0.900 177.876 176.870 0.176 0.000 0.998 106 L CA -0.702 54.300 54.840 0.270 0.000 0.883 106 L CB 1.278 43.460 42.059 0.204 0.000 1.196 106 L HN 0.880 nan 8.230 nan 0.000 0.443 107 G N 2.228 111.128 108.800 0.167 0.000 3.337 107 G HA2 0.238 4.197 3.960 -0.001 0.000 0.246 107 G HA3 0.238 4.197 3.960 -0.001 0.000 0.246 107 G C 0.178 174.990 174.900 -0.145 0.000 1.131 107 G CA 0.175 45.281 45.100 0.011 0.000 0.773 107 G HN 0.608 nan 8.290 nan 0.000 0.544 108 Q N -1.028 118.597 119.800 -0.292 0.000 2.633 108 Q HA 0.420 4.759 4.340 -0.001 0.000 0.289 108 Q C -3.315 172.522 176.000 -0.272 0.000 0.940 108 Q CA -1.894 53.685 55.803 -0.372 0.000 0.785 108 Q CB 0.847 29.230 28.738 -0.591 0.000 1.467 108 Q HN -0.118 nan 8.270 nan 0.000 0.401 109 P HA 0.049 nan 4.420 nan 0.000 0.267 109 P C -0.977 176.395 177.300 0.120 0.000 1.200 109 P CA -0.001 63.101 63.100 0.003 0.000 0.772 109 P CB 0.459 32.155 31.700 -0.006 0.000 0.855 110 K N 1.015 121.550 120.400 0.225 0.000 2.355 110 K HA 0.363 4.682 4.320 -0.001 0.000 0.270 110 K C 0.234 176.987 176.600 0.254 0.000 1.003 110 K CA 0.180 56.677 56.287 0.351 0.000 0.957 110 K CB 0.354 33.006 32.500 0.254 0.000 0.939 110 K HN 0.309 nan 8.250 nan 0.000 0.482 111 S N 1.087 116.967 115.700 0.300 0.000 2.619 111 S HA 0.241 4.711 4.470 -0.001 0.000 0.280 111 S C -0.881 173.758 174.600 0.065 0.000 1.150 111 S CA -0.759 57.538 58.200 0.162 0.000 0.978 111 S CB 1.158 64.444 63.200 0.143 0.000 1.041 111 S HN 0.518 nan 8.310 nan 0.000 0.485 112 S N 5.367 121.086 115.700 0.032 0.000 2.585 112 S HA 0.413 4.882 4.470 -0.001 0.000 0.273 112 S C -2.294 172.275 174.600 -0.052 0.000 1.339 112 S CA -0.667 57.512 58.200 -0.036 0.000 1.028 112 S CB 0.425 63.654 63.200 0.049 0.000 0.906 112 S HN 0.710 nan 8.310 nan 0.000 0.528 113 P HA 0.206 nan 4.420 nan 0.000 0.277 113 P C -0.869 176.440 177.300 0.015 0.000 1.240 113 P CA -0.380 62.720 63.100 -0.001 0.000 0.798 113 P CB 0.535 32.137 31.700 -0.164 0.000 0.979 114 T N 1.414 116.000 114.554 0.053 0.000 2.749 114 T HA 0.336 4.686 4.350 -0.001 0.000 0.287 114 T C -0.115 174.587 174.700 0.003 0.000 0.970 114 T CA -0.265 61.849 62.100 0.023 0.000 0.980 114 T CB 0.325 69.212 68.868 0.033 0.000 0.924 114 T HN 0.083 nan 8.240 nan 0.000 0.456 115 V N 4.221 124.111 119.914 -0.040 0.000 2.459 115 V HA 0.585 4.705 4.120 -0.001 0.000 0.295 115 V C 0.175 176.207 176.094 -0.103 0.000 1.029 115 V CA -0.683 61.572 62.300 -0.076 0.000 0.874 115 V CB 2.029 33.781 31.823 -0.119 0.000 0.985 115 V HN 0.920 nan 8.190 nan 0.000 0.438 116 T N 5.745 120.223 114.554 -0.127 0.000 2.841 116 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 116 T C -1.004 173.522 174.700 -0.288 0.000 0.991 116 T CA -0.328 61.631 62.100 -0.235 0.000 0.966 116 T CB 1.525 70.238 68.868 -0.258 0.000 0.962 116 T HN 0.403 nan 8.240 nan 0.000 0.438 117 L N 3.997 125.019 121.223 -0.334 0.000 2.313 117 L HA 0.732 5.071 4.340 -0.001 0.000 0.283 117 L C -1.716 174.994 176.870 -0.268 0.000 1.013 117 L CA -0.655 54.063 54.840 -0.204 0.000 0.816 117 L CB 0.362 42.362 42.059 -0.099 0.000 1.236 117 L HN 0.509 nan 8.230 nan 0.000 0.419 118 F N 6.609 126.605 119.950 0.077 0.000 2.443 118 F HA 0.667 5.193 4.527 -0.001 0.000 0.335 118 F C -1.913 173.918 175.800 0.052 0.000 1.104 118 F CA -1.778 56.258 58.000 0.060 0.000 1.013 118 F CB 1.356 40.384 39.000 0.047 0.000 1.136 118 F HN 0.429 nan 8.300 nan 0.000 0.470 119 P HA 0.313 nan 4.420 nan 0.000 0.278 119 P C -2.790 174.447 177.300 -0.105 0.000 1.266 119 P CA -1.906 61.226 63.100 0.053 0.000 0.807 119 P CB 0.536 32.318 31.700 0.137 0.000 1.094 120 P HA 0.068 nan 4.420 nan 0.000 0.271 120 P C 0.142 177.282 177.300 -0.268 0.000 1.218 120 P CA 0.136 62.972 63.100 -0.438 0.000 0.780 120 P CB 0.157 31.344 31.700 -0.856 0.000 0.901 121 S N 0.672 116.262 115.700 -0.183 0.000 2.592 121 S HA 0.141 4.611 4.470 -0.001 0.000 0.271 121 S C 1.165 175.697 174.600 -0.112 0.000 1.326 121 S CA -0.272 57.860 58.200 -0.113 0.000 1.024 121 S CB 0.555 63.700 63.200 -0.092 0.000 0.921 121 S HN 0.310 nan 8.310 nan 0.000 0.527 122 S N 1.074 116.737 115.700 -0.061 0.000 2.383 122 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 122 S C 1.712 176.285 174.600 -0.045 0.000 1.030 122 S CA 1.417 59.594 58.200 -0.038 0.000 1.002 122 S CB -0.572 62.624 63.200 -0.007 0.000 0.829 122 S HN 0.906 nan 8.310 nan 0.000 0.467 123 E N 0.967 121.138 120.200 -0.048 0.000 2.110 123 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 123 E C 2.152 178.717 176.600 -0.059 0.000 0.988 123 E CA 1.133 57.506 56.400 -0.045 0.000 0.804 123 E CB -0.053 29.620 29.700 -0.044 0.000 0.745 123 E HN 0.659 nan 8.360 nan 0.000 0.458 124 E N 0.311 120.460 120.200 -0.084 0.000 2.046 124 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 124 E C 2.289 178.828 176.600 -0.101 0.000 0.982 124 E CA 0.595 56.936 56.400 -0.098 0.000 0.800 124 E CB -0.071 29.551 29.700 -0.131 0.000 0.756 124 E HN 0.287 nan 8.360 nan 0.000 0.449 125 L N 0.878 122.027 121.223 -0.124 0.000 2.129 125 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 125 L C 2.743 179.590 176.870 -0.038 0.000 1.087 125 L CA 1.271 56.051 54.840 -0.101 0.000 0.757 125 L CB -0.487 41.516 42.059 -0.094 0.000 0.896 125 L HN 0.205 nan 8.230 nan 0.000 0.434 126 S N -0.645 115.036 115.700 -0.033 0.000 2.442 126 S HA -0.159 4.310 4.470 -0.001 0.000 0.236 126 S C 1.813 176.403 174.600 -0.016 0.000 1.007 126 S CA 1.668 59.859 58.200 -0.015 0.000 0.965 126 S CB -0.321 62.869 63.200 -0.016 0.000 0.773 126 S HN 0.639 nan 8.310 nan 0.000 0.504 127 T N -1.617 112.920 114.554 -0.028 0.000 3.188 127 T HA 0.608 4.958 4.350 -0.001 0.000 0.250 127 T C 0.786 175.475 174.700 -0.020 0.000 1.077 127 T CA 0.702 62.786 62.100 -0.025 0.000 0.967 127 T CB -0.237 68.610 68.868 -0.035 0.000 1.006 127 T HN 1.087 nan 8.240 nan 0.000 0.552 128 A N 0.364 123.177 122.820 -0.013 0.000 2.930 128 A HA -0.099 4.221 4.320 -0.001 0.000 0.273 128 A C 0.167 177.746 177.584 -0.008 0.000 1.435 128 A CA 0.656 52.694 52.037 0.002 0.000 0.780 128 A CB -2.041 16.964 19.000 0.008 0.000 1.034 128 A HN 0.497 nan 8.150 nan 0.000 0.562 129 K N -1.180 119.197 120.400 -0.039 0.000 2.435 129 K HA 0.868 5.188 4.320 -0.001 0.000 0.251 129 K C -0.485 176.039 176.600 -0.127 0.000 0.954 129 K CA 0.138 56.388 56.287 -0.061 0.000 0.820 129 K CB 2.365 34.825 32.500 -0.068 0.000 1.292 129 K HN 1.381 nan 8.250 nan 0.000 0.436 130 A N 1.096 123.828 122.820 -0.147 0.000 2.442 130 A HA 0.574 4.894 4.320 -0.001 0.000 0.284 130 A C -1.119 176.327 177.584 -0.230 0.000 1.058 130 A CA -0.558 51.301 52.037 -0.296 0.000 0.738 130 A CB 1.087 19.847 19.000 -0.399 0.000 1.242 130 A HN 0.458 nan 8.150 nan 0.000 0.421 131 T N 3.270 117.680 114.554 -0.241 0.000 2.815 131 T HA 0.527 4.877 4.350 -0.001 0.000 0.289 131 T C -0.552 174.083 174.700 -0.108 0.000 1.000 131 T CA -0.225 61.791 62.100 -0.140 0.000 0.958 131 T CB 0.574 69.394 68.868 -0.080 0.000 0.944 131 T HN 0.408 nan 8.240 nan 0.000 0.442 132 L N 3.416 124.591 121.223 -0.080 0.000 2.334 132 L HA 0.587 4.927 4.340 -0.001 0.000 0.277 132 L C -0.172 176.841 176.870 0.237 0.000 1.075 132 L CA -0.431 54.451 54.840 0.070 0.000 0.804 132 L CB 1.335 43.495 42.059 0.167 0.000 1.174 132 L HN 0.380 nan 8.230 nan 0.000 0.438 133 V N 1.773 121.884 119.914 0.328 0.000 2.409 133 V HA 0.303 4.422 4.120 -0.001 0.000 0.291 133 V C -0.574 175.712 176.094 0.320 0.000 1.020 133 V CA -0.643 61.840 62.300 0.306 0.000 0.848 133 V CB 1.670 33.679 31.823 0.310 0.000 0.990 133 V HN 0.861 nan 8.190 nan 0.000 0.430 134 c N 5.937 124.661 118.600 0.207 0.000 2.264 134 c HA 0.667 5.237 4.570 -0.001 0.000 0.322 134 c C 0.884 174.979 174.090 0.008 0.000 1.210 134 c CA -0.355 56.014 56.329 0.067 0.000 1.539 134 c CB -0.283 42.186 42.510 -0.069 0.000 2.167 134 c HN 1.022 nan 8.230 nan 0.000 0.463 135 T N 4.290 118.875 114.554 0.052 0.000 2.845 135 T HA 0.679 5.029 4.350 -0.001 0.000 0.288 135 T C -0.519 174.206 174.700 0.043 0.000 0.980 135 T CA -0.423 61.721 62.100 0.073 0.000 1.071 135 T CB 0.714 69.678 68.868 0.161 0.000 0.941 135 T HN 0.582 nan 8.240 nan 0.000 0.487 136 I N 3.365 123.990 120.570 0.092 0.000 2.439 136 I HA 0.438 4.607 4.170 -0.001 0.000 0.285 136 I C 0.317 176.608 176.117 0.289 0.000 1.021 136 I CA -0.808 60.570 61.300 0.130 0.000 1.091 136 I CB 1.979 40.017 38.000 0.064 0.000 1.242 136 I HN 0.950 nan 8.210 nan 0.000 0.439 137 T N -0.277 114.423 114.554 0.243 0.000 2.887 137 T HA 0.395 4.745 4.350 -0.001 0.000 0.292 137 T C -0.211 174.611 174.700 0.203 0.000 1.087 137 T CA -0.646 61.577 62.100 0.205 0.000 1.009 137 T CB 1.891 70.820 68.868 0.101 0.000 1.203 137 T HN 0.612 nan 8.240 nan 0.000 0.518 138 D N 0.376 120.816 120.400 0.067 0.000 2.708 138 D HA -0.137 4.502 4.640 -0.001 0.000 0.236 138 D C -0.313 176.056 176.300 0.114 0.000 1.146 138 D CA 1.009 55.034 54.000 0.042 0.000 0.662 138 D CB -1.663 39.165 40.800 0.047 0.000 1.059 138 D HN 0.631 nan 8.370 nan 0.000 0.428 139 F N -1.126 118.853 119.950 0.049 0.000 2.523 139 F HA 0.761 5.288 4.527 -0.001 0.000 0.329 139 F C -0.523 175.403 175.800 0.210 0.000 1.061 139 F CA -1.438 56.539 58.000 -0.039 0.000 0.967 139 F CB 1.432 40.257 39.000 -0.291 0.000 1.218 139 F HN -0.087 nan 8.300 nan 0.000 0.480 140 Y N 1.607 122.073 120.300 0.277 0.000 2.424 140 Y HA 0.461 5.011 4.550 -0.000 0.000 0.323 140 Y C -3.070 173.100 175.900 0.448 0.000 1.174 140 Y CA -2.277 56.030 58.100 0.345 0.000 1.060 140 Y CB 2.210 40.800 38.460 0.217 0.000 1.314 140 Y HN 0.442 nan 8.280 nan 0.000 0.439 141 P HA 0.166 nan 4.420 nan 0.000 0.272 141 P C -0.017 177.180 177.300 -0.173 0.000 1.254 141 P CA 0.252 62.914 63.100 -0.730 0.000 0.795 141 P CB 0.684 32.069 31.700 -0.524 0.000 1.022 142 G N -0.126 108.283 108.800 -0.651 0.000 3.581 142 G HA2 0.341 4.300 3.960 -0.001 0.000 0.255 142 G HA3 0.341 4.300 3.960 -0.001 0.000 0.255 142 G C -0.695 174.131 174.900 -0.124 0.000 1.121 142 G CA 0.055 44.726 45.100 -0.714 0.000 1.739 142 G HN 0.291 nan 8.290 nan 0.000 0.646 143 V N 0.711 120.674 119.914 0.082 0.000 2.525 143 V HA 0.601 4.721 4.120 -0.001 0.000 0.299 143 V C -0.229 175.863 176.094 -0.004 0.000 1.034 143 V CA -0.730 61.573 62.300 0.005 0.000 0.863 143 V CB 1.773 33.539 31.823 -0.095 0.000 0.999 143 V HN 0.400 nan 8.190 nan 0.000 0.423 144 V N 1.913 121.789 119.914 -0.064 0.000 3.114 144 V HA 0.984 5.103 4.120 -0.001 0.000 0.308 144 V C -0.391 175.647 176.094 -0.093 0.000 1.168 144 V CA -0.583 61.630 62.300 -0.145 0.000 1.015 144 V CB 2.405 33.993 31.823 -0.392 0.000 1.050 144 V HN 0.867 nan 8.190 nan 0.000 0.433 145 T N -0.209 114.292 114.554 -0.089 0.000 2.841 145 T HA 0.837 5.187 4.350 -0.001 0.000 0.283 145 T C -0.721 173.939 174.700 -0.067 0.000 1.000 145 T CA -0.725 61.344 62.100 -0.053 0.000 0.977 145 T CB 1.539 70.383 68.868 -0.040 0.000 0.979 145 T HN 1.035 nan 8.240 nan 0.000 0.446 146 V N 2.392 122.288 119.914 -0.029 0.000 2.555 146 V HA 0.560 4.680 4.120 -0.001 0.000 0.302 146 V C -0.804 175.294 176.094 0.008 0.000 1.038 146 V CA -0.778 61.492 62.300 -0.049 0.000 0.887 146 V CB 1.852 33.668 31.823 -0.011 0.000 0.991 146 V HN 0.981 nan 8.190 nan 0.000 0.434 147 D N 2.610 122.967 120.400 -0.071 0.000 2.649 147 D HA 0.380 5.020 4.640 -0.001 0.000 0.249 147 D C -1.326 174.936 176.300 -0.064 0.000 1.112 147 D CA -0.177 53.827 54.000 0.006 0.000 0.850 147 D CB 2.399 43.185 40.800 -0.023 0.000 1.399 147 D HN 0.428 nan 8.370 nan 0.000 0.503 148 W N 1.493 122.792 121.300 -0.001 0.000 2.570 148 W HA 0.422 5.082 4.660 -0.001 0.000 0.337 148 W C 0.367 176.880 176.519 -0.010 0.000 1.067 148 W CA -0.566 56.787 57.345 0.013 0.000 1.229 148 W CB 1.620 31.108 29.460 0.046 0.000 1.355 148 W HN -0.081 nan 8.180 nan 0.000 0.555 149 K N 1.446 121.971 120.400 0.208 0.000 2.498 149 K HA 0.617 4.936 4.320 -0.001 0.000 0.254 149 K C -1.667 174.932 176.600 -0.002 0.000 0.933 149 K CA -1.088 55.239 56.287 0.066 0.000 0.806 149 K CB 2.757 35.257 32.500 -0.000 0.000 1.301 149 K HN 0.121 nan 8.250 nan 0.000 0.432 150 V N 3.354 123.180 119.914 -0.147 0.000 2.350 150 V HA 0.115 4.235 4.120 -0.001 0.000 0.285 150 V C -0.477 175.448 176.094 -0.282 0.000 1.014 150 V CA -0.408 61.659 62.300 -0.389 0.000 0.831 150 V CB 1.139 32.558 31.823 -0.675 0.000 1.000 150 V HN 0.880 nan 8.190 nan 0.000 0.433 151 D N 4.800 125.059 120.400 -0.235 0.000 2.708 151 D HA -0.209 4.431 4.640 -0.001 0.000 0.236 151 D C 1.290 177.537 176.300 -0.088 0.000 1.146 151 D CA 1.470 55.392 54.000 -0.132 0.000 0.662 151 D CB -0.947 39.791 40.800 -0.103 0.000 1.059 151 D HN 1.325 nan 8.370 nan 0.000 0.428 152 G N -0.845 107.907 108.800 -0.079 0.000 2.205 152 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.261 152 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.261 152 G C 0.452 175.323 174.900 -0.049 0.000 0.980 152 G CA 1.009 46.077 45.100 -0.054 0.000 0.632 152 G HN 1.066 nan 8.290 nan 0.000 0.533 153 T N -0.499 114.016 114.554 -0.064 0.000 2.794 153 T HA 0.663 5.013 4.350 -0.001 0.000 0.280 153 T C -2.617 172.060 174.700 -0.039 0.000 0.987 153 T CA -1.912 60.159 62.100 -0.049 0.000 0.993 153 T CB 2.864 71.700 68.868 -0.053 0.000 0.939 153 T HN 0.032 nan 8.240 nan 0.000 0.449 154 P HA 0.300 nan 4.420 nan 0.000 0.265 154 P C -0.840 176.471 177.300 0.020 0.000 1.193 154 P CA -0.435 62.677 63.100 0.019 0.000 0.765 154 P CB 0.712 32.424 31.700 0.019 0.000 0.823 155 V N 3.110 123.061 119.914 0.061 0.000 2.686 155 V HA 0.479 4.599 4.120 -0.001 0.000 0.306 155 V C 0.525 176.660 176.094 0.069 0.000 1.065 155 V CA 0.100 62.425 62.300 0.042 0.000 0.894 155 V CB 2.083 33.913 31.823 0.012 0.000 1.004 155 V HN 0.738 nan 8.190 nan 0.000 0.424 156 T N 2.854 117.429 114.554 0.035 0.000 2.969 156 T HA 0.463 4.813 4.350 -0.001 0.000 0.258 156 T C 0.756 175.455 174.700 -0.001 0.000 0.962 156 T CA 0.581 62.700 62.100 0.031 0.000 0.903 156 T CB 0.321 69.215 68.868 0.043 0.000 1.177 156 T HN 1.365 nan 8.240 nan 0.000 0.511 157 A N 1.031 123.850 122.820 -0.002 0.000 2.477 157 A HA 0.559 4.879 4.320 -0.001 0.000 0.246 157 A C 1.716 179.282 177.584 -0.030 0.000 1.078 157 A CA 0.377 52.411 52.037 -0.005 0.000 0.770 157 A CB -1.044 17.962 19.000 0.010 0.000 1.011 157 A HN 1.570 nan 8.150 nan 0.000 0.494 158 G N 1.004 109.785 108.800 -0.031 0.000 2.155 158 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.257 158 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.257 158 G C 0.230 175.072 174.900 -0.098 0.000 0.983 158 G CA 0.571 45.639 45.100 -0.052 0.000 0.676 158 G HN 0.986 nan 8.290 nan 0.000 0.528 159 M N 0.868 120.411 119.600 -0.095 0.000 2.238 159 M HA 0.581 5.061 4.480 -0.001 0.000 0.350 159 M C -0.949 175.347 176.300 -0.007 0.000 1.138 159 M CA -0.162 55.058 55.300 -0.134 0.000 1.040 159 M CB 1.091 33.594 32.600 -0.162 0.000 1.639 159 M HN 0.109 nan 8.290 nan 0.000 0.451 160 E N 3.172 123.407 120.200 0.058 0.000 2.314 160 E HA 0.531 4.880 4.350 -0.001 0.000 0.272 160 E C -1.297 175.435 176.600 0.219 0.000 0.884 160 E CA -0.487 55.995 56.400 0.136 0.000 0.753 160 E CB 2.331 32.114 29.700 0.139 0.000 1.213 160 E HN 0.592 nan 8.360 nan 0.000 0.432 161 T N 1.009 115.674 114.554 0.186 0.000 2.881 161 T HA 0.380 4.730 4.350 -0.001 0.000 0.290 161 T C 0.128 174.927 174.700 0.165 0.000 1.000 161 T CA -0.776 61.430 62.100 0.178 0.000 0.978 161 T CB 1.535 70.493 68.868 0.149 0.000 0.997 161 T HN 0.556 nan 8.240 nan 0.000 0.443 162 T N 1.700 116.360 114.554 0.177 0.000 2.766 162 T HA 0.335 4.684 4.350 -0.001 0.000 0.295 162 T C 0.133 174.921 174.700 0.148 0.000 1.024 162 T CA -0.821 61.382 62.100 0.171 0.000 1.018 162 T CB 0.484 69.466 68.868 0.190 0.000 1.002 162 T HN 0.309 nan 8.240 nan 0.000 0.532 163 Q N 1.296 121.180 119.800 0.140 0.000 2.306 163 Q HA 0.386 4.726 4.340 -0.001 0.000 0.241 163 Q C -2.267 173.838 176.000 0.174 0.000 0.948 163 Q CA -1.899 53.986 55.803 0.136 0.000 0.886 163 Q CB 0.541 29.350 28.738 0.118 0.000 1.227 163 Q HN 0.562 nan 8.270 nan 0.000 0.457 164 P HA 0.157 nan 4.420 nan 0.000 0.277 164 P C -0.976 176.492 177.300 0.280 0.000 1.240 164 P CA -0.150 63.120 63.100 0.283 0.000 0.798 164 P CB 0.961 32.837 31.700 0.295 0.000 0.979 165 S N 0.297 116.161 115.700 0.273 0.000 2.588 165 S HA 0.526 4.995 4.470 -0.001 0.000 0.275 165 S C -0.786 173.804 174.600 -0.017 0.000 1.130 165 S CA -1.075 57.227 58.200 0.171 0.000 0.855 165 S CB 1.425 64.682 63.200 0.094 0.000 1.116 165 S HN 0.153 nan 8.310 nan 0.000 0.472 166 K N 1.142 121.413 120.400 -0.214 0.000 2.270 166 K HA 0.272 4.592 4.320 -0.001 0.000 0.276 166 K C 0.196 176.639 176.600 -0.262 0.000 1.023 166 K CA -0.199 55.797 56.287 -0.484 0.000 0.955 166 K CB 0.561 32.800 32.500 -0.435 0.000 0.975 166 K HN 0.593 nan 8.250 nan 0.000 0.471 167 Q N -0.045 119.590 119.800 -0.275 0.000 2.169 167 Q HA 0.088 4.428 4.340 -0.001 0.000 0.234 167 Q C 1.238 177.158 176.000 -0.133 0.000 0.980 167 Q CA -0.388 55.322 55.803 -0.155 0.000 0.941 167 Q CB 1.276 29.934 28.738 -0.134 0.000 1.199 167 Q HN 0.761 nan 8.270 nan 0.000 0.496 168 S N 0.270 115.919 115.700 -0.086 0.000 2.419 168 S HA -0.173 4.297 4.470 -0.001 0.000 0.233 168 S C 1.085 175.639 174.600 -0.077 0.000 1.016 168 S CA 1.543 59.700 58.200 -0.071 0.000 0.974 168 S CB -0.398 62.774 63.200 -0.047 0.000 0.786 168 S HN 0.753 nan 8.310 nan 0.000 0.492 169 N N 2.124 120.774 118.700 -0.083 0.000 2.370 169 N HA 0.136 4.876 4.740 -0.001 0.000 0.198 169 N C -0.032 175.413 175.510 -0.107 0.000 1.156 169 N CA 0.048 53.050 53.050 -0.080 0.000 0.839 169 N CB -1.078 37.371 38.487 -0.064 0.000 0.989 169 N HN 0.656 nan 8.380 nan 0.000 0.468 173 Y N 1.043 121.091 120.300 -0.420 0.000 2.549 173 Y HA 0.624 5.173 4.550 -0.001 0.000 0.339 173 Y C 0.143 175.461 175.900 -0.971 0.000 1.053 173 Y CA -0.822 56.840 58.100 -0.729 0.000 1.105 173 Y CB 1.924 39.801 38.460 -0.972 0.000 1.258 173 Y HN 0.511 nan 8.280 nan 0.000 0.478 174 M N 1.238 120.634 119.600 -0.339 0.000 2.618 174 M HA 1.023 5.503 4.480 -0.001 0.000 0.281 174 M C -1.716 174.745 176.300 0.268 0.000 1.267 174 M CA -0.783 54.530 55.300 0.021 0.000 0.845 174 M CB 2.968 35.590 32.600 0.037 0.000 1.732 174 M HN 0.686 nan 8.290 nan 0.000 0.461 175 A N 0.705 123.735 122.820 0.350 0.000 2.544 175 A HA 0.838 5.158 4.320 -0.001 0.000 0.291 175 A C -1.354 176.330 177.584 0.166 0.000 1.055 175 A CA -0.110 52.090 52.037 0.271 0.000 0.651 175 A CB 1.068 20.271 19.000 0.339 0.000 1.296 175 A HN 1.471 nan 8.150 nan 0.000 0.431 176 S N -0.485 115.269 115.700 0.090 0.000 2.618 176 S HA 0.902 5.372 4.470 -0.001 0.000 0.277 176 S C -0.580 173.939 174.600 -0.135 0.000 1.138 176 S CA -0.122 58.045 58.200 -0.055 0.000 0.844 176 S CB 1.645 64.766 63.200 -0.131 0.000 1.127 176 S HN 2.014 nan 8.310 nan 0.000 0.474 177 S N 0.091 115.656 115.700 -0.226 0.000 2.548 177 S HA 0.802 5.272 4.470 -0.001 0.000 0.286 177 S C -2.124 172.367 174.600 -0.181 0.000 1.098 177 S CA -0.555 57.631 58.200 -0.022 0.000 0.930 177 S CB 0.780 64.186 63.200 0.344 0.000 1.070 177 S HN 0.633 nan 8.310 nan 0.000 0.480 178 Y N 1.915 122.333 120.300 0.195 0.000 2.477 178 Y HA 0.706 5.255 4.550 -0.001 0.000 0.347 178 Y C -0.668 174.969 175.900 -0.439 0.000 0.981 178 Y CA -0.977 57.101 58.100 -0.037 0.000 1.033 178 Y CB 1.769 40.210 38.460 -0.032 0.000 1.245 178 Y HN 0.526 nan 8.280 nan 0.000 0.455 179 L N 3.542 124.428 121.223 -0.562 0.000 2.372 179 L HA 0.648 4.987 4.340 -0.001 0.000 0.273 179 L C -0.457 176.234 176.870 -0.299 0.000 0.989 179 L CA -0.337 54.075 54.840 -0.712 0.000 0.841 179 L CB 1.271 42.548 42.059 -1.304 0.000 1.225 179 L HN 0.717 nan 8.230 nan 0.000 0.414 180 T N 3.185 117.637 114.554 -0.169 0.000 2.779 180 T HA 0.830 5.179 4.350 -0.001 0.000 0.280 180 T C -0.427 174.250 174.700 -0.039 0.000 0.987 180 T CA -0.543 61.500 62.100 -0.095 0.000 0.966 180 T CB 1.146 69.965 68.868 -0.083 0.000 0.933 180 T HN 0.367 nan 8.240 nan 0.000 0.442 181 L N 2.126 123.352 121.223 0.005 0.000 2.230 181 L HA 0.756 5.095 4.340 -0.001 0.000 0.255 181 L C 0.883 177.788 176.870 0.059 0.000 1.039 181 L CA -1.117 53.768 54.840 0.075 0.000 0.846 181 L CB 1.375 43.555 42.059 0.200 0.000 1.419 181 L HN 0.913 nan 8.230 nan 0.000 0.435 182 T N -2.414 112.191 114.554 0.086 0.000 2.849 182 T HA 0.506 4.855 4.350 -0.001 0.000 0.284 182 T C 1.101 175.871 174.700 0.117 0.000 1.004 182 T CA -0.076 62.064 62.100 0.067 0.000 1.021 182 T CB 1.173 70.078 68.868 0.061 0.000 1.013 182 T HN 0.686 nan 8.240 nan 0.000 0.527 183 A N 1.268 124.143 122.820 0.091 0.000 1.933 183 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 183 A C 2.491 180.217 177.584 0.236 0.000 1.175 183 A CA 0.746 52.880 52.037 0.160 0.000 0.628 183 A CB -0.570 18.486 19.000 0.094 0.000 0.814 183 A HN 0.738 nan 8.150 nan 0.000 0.444 184 R N -0.215 120.368 120.500 0.138 0.000 2.096 184 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 184 R C 2.316 178.670 176.300 0.090 0.000 1.127 184 R CA 1.442 57.601 56.100 0.098 0.000 0.968 184 R CB -1.181 29.153 30.300 0.056 0.000 0.861 184 R HN 0.536 nan 8.270 nan 0.000 0.440 185 A N 1.057 123.954 122.820 0.129 0.000 1.929 185 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 185 A C 1.965 179.684 177.584 0.224 0.000 1.176 185 A CA 0.838 52.952 52.037 0.128 0.000 0.628 185 A CB -0.903 18.205 19.000 0.181 0.000 0.816 185 A HN 0.633 nan 8.150 nan 0.000 0.444 186 W N 1.279 122.659 121.300 0.134 0.000 2.374 186 W HA -0.135 4.524 4.660 -0.001 0.000 0.288 186 W C 0.864 177.497 176.519 0.191 0.000 1.218 186 W CA 1.636 59.108 57.345 0.211 0.000 1.245 186 W CB -0.139 29.359 29.460 0.063 0.000 1.126 186 W HN 0.500 nan 8.180 nan 0.000 0.545 187 E N 0.118 120.296 120.200 -0.037 0.000 2.502 187 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 187 E C 1.768 178.247 176.600 -0.202 0.000 1.062 187 E CA 0.168 56.452 56.400 -0.193 0.000 0.867 187 E CB 0.023 29.706 29.700 -0.029 0.000 0.888 187 E HN 0.235 nan 8.360 nan 0.000 0.510 188 R N 0.484 120.819 120.500 -0.275 0.000 2.359 188 R HA 0.128 4.468 4.340 -0.001 0.000 0.231 188 R C -0.046 175.841 176.300 -0.688 0.000 0.913 188 R CA 0.242 56.072 56.100 -0.450 0.000 1.075 188 R CB 0.342 30.343 30.300 -0.497 0.000 1.087 188 R HN 0.138 nan 8.270 nan 0.000 0.515 189 H N -2.188 116.821 119.070 -0.103 0.000 2.928 189 H HA 0.190 4.745 4.556 -0.001 0.000 0.371 189 H C 0.101 175.302 175.328 -0.211 0.000 1.186 189 H CA -0.670 55.262 56.048 -0.193 0.000 1.134 189 H CB 2.153 31.715 29.762 -0.333 0.000 1.824 189 H HN -0.201 nan 8.280 nan 0.000 0.554 190 S N 0.594 116.236 115.700 -0.096 0.000 2.877 190 S HA 0.052 4.522 4.470 -0.001 0.000 0.230 190 S C 0.554 175.138 174.600 -0.027 0.000 0.999 190 S CA 0.341 58.497 58.200 -0.073 0.000 0.866 190 S CB 0.184 63.349 63.200 -0.057 0.000 0.819 190 S HN 0.475 nan 8.310 nan 0.000 0.607 191 S N 0.725 116.366 115.700 -0.098 0.000 2.457 191 S HA 0.605 5.075 4.470 -0.001 0.000 0.289 191 S C -1.708 172.816 174.600 -0.127 0.000 1.163 191 S CA -0.470 57.716 58.200 -0.023 0.000 1.078 191 S CB 0.130 63.313 63.200 -0.028 0.000 0.987 191 S HN 0.407 nan 8.310 nan 0.000 0.482 192 Y N 2.377 122.731 120.300 0.089 0.000 2.393 192 Y HA 0.582 5.131 4.550 -0.001 0.000 0.341 192 Y C 0.456 176.426 175.900 0.117 0.000 0.988 192 Y CA -0.557 57.643 58.100 0.166 0.000 1.078 192 Y CB 2.099 40.745 38.460 0.310 0.000 1.203 192 Y HN 0.594 nan 8.280 nan 0.000 0.453 193 S N 2.196 118.022 115.700 0.210 0.000 2.557 193 S HA 0.525 4.994 4.470 -0.001 0.000 0.291 193 S C -1.530 172.940 174.600 -0.217 0.000 1.116 193 S CA -0.569 57.636 58.200 0.007 0.000 0.992 193 S CB 0.788 63.968 63.200 -0.033 0.000 1.028 193 S HN 0.837 nan 8.310 nan 0.000 0.484 194 c N 5.885 124.206 118.600 -0.466 0.000 2.281 194 c HA 0.654 5.224 4.570 -0.001 0.000 0.323 194 c C -0.629 173.158 174.090 -0.505 0.000 1.270 194 c CA -0.242 55.548 56.329 -0.898 0.000 1.559 194 c CB -0.314 41.522 42.510 -1.123 0.000 2.239 194 c HN 0.916 nan 8.230 nan 0.000 0.488 195 Q N 4.489 124.030 119.800 -0.432 0.000 2.331 195 Q HA 0.612 4.952 4.340 -0.001 0.000 0.267 195 Q C -1.076 174.775 176.000 -0.249 0.000 1.006 195 Q CA -0.599 55.040 55.803 -0.274 0.000 0.818 195 Q CB 2.418 31.038 28.738 -0.195 0.000 1.276 195 Q HN 0.625 nan 8.270 nan 0.000 0.450 196 V N 2.374 122.158 119.914 -0.217 0.000 2.357 196 V HA 0.337 4.457 4.120 -0.001 0.000 0.284 196 V C -0.176 175.827 176.094 -0.151 0.000 1.018 196 V CA -0.578 61.606 62.300 -0.193 0.000 0.841 196 V CB 1.662 33.353 31.823 -0.220 0.000 0.991 196 V HN 0.760 nan 8.190 nan 0.000 0.437 197 T N 4.932 119.413 114.554 -0.121 0.000 2.767 197 T HA 0.418 4.768 4.350 -0.001 0.000 0.288 197 T C -0.547 174.137 174.700 -0.028 0.000 0.963 197 T CA -0.145 61.907 62.100 -0.080 0.000 1.019 197 T CB 0.187 69.008 68.868 -0.079 0.000 0.923 197 T HN 0.740 nan 8.240 nan 0.000 0.468 198 H N 3.027 122.041 119.070 -0.093 0.000 2.934 198 H HA 0.154 4.710 4.556 -0.001 0.000 0.340 198 H C -0.361 174.965 175.328 -0.004 0.000 1.008 198 H CA -0.342 55.659 56.048 -0.080 0.000 1.317 198 H CB 0.914 30.611 29.762 -0.108 0.000 1.670 198 H HN 0.684 nan 8.280 nan 0.000 0.516 199 E N 3.442 123.411 120.200 -0.385 0.000 2.389 199 E HA -0.197 4.153 4.350 -0.001 0.000 0.243 199 E C 0.805 177.374 176.600 -0.053 0.000 1.154 199 E CA 1.130 57.387 56.400 -0.238 0.000 0.723 199 E CB -1.674 27.890 29.700 -0.227 0.000 1.261 199 E HN 1.132 nan 8.360 nan 0.000 0.390 200 G N 0.415 109.194 108.800 -0.036 0.000 2.153 200 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.252 200 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.252 200 G C -0.126 174.817 174.900 0.071 0.000 0.994 200 G CA 1.017 46.120 45.100 0.005 0.000 0.698 200 G HN 0.664 nan 8.290 nan 0.000 0.521 201 H N 0.007 119.069 119.070 -0.014 0.000 2.667 201 H HA 0.680 5.235 4.556 -0.000 0.000 0.353 201 H C -0.393 174.931 175.328 -0.006 0.000 1.072 201 H CA -0.038 56.010 56.048 0.000 0.000 1.214 201 H CB 1.551 31.329 29.762 0.026 0.000 1.600 201 H HN 0.079 nan 8.280 nan 0.000 0.527 202 S N 3.094 118.460 115.700 -0.558 0.000 2.442 202 S HA 0.407 4.877 4.470 -0.001 0.000 0.297 202 S C -0.639 173.702 174.600 -0.431 0.000 1.131 202 S CA -0.799 57.173 58.200 -0.381 0.000 1.092 202 S CB 1.169 64.217 63.200 -0.253 0.000 0.998 202 S HN 0.609 nan 8.310 nan 0.000 0.478 203 S N 3.783 119.346 115.700 -0.229 0.000 2.437 203 S HA 0.439 4.909 4.470 -0.001 0.000 0.305 203 S C 0.072 174.580 174.600 -0.154 0.000 1.109 203 S CA -0.947 57.166 58.200 -0.145 0.000 1.099 203 S CB 0.628 63.789 63.200 -0.065 0.000 1.004 203 S HN 0.808 nan 8.310 nan 0.000 0.475 208 T N -0.961 113.565 114.554 -0.046 0.000 2.812 208 T HA 0.884 5.233 4.350 -0.001 0.000 0.294 208 T C -0.906 173.825 174.700 0.050 0.000 1.159 208 T CA -0.791 61.316 62.100 0.013 0.000 1.008 208 T CB 1.663 70.539 68.868 0.013 0.000 1.289 208 T HN 0.490 nan 8.240 nan 0.000 0.514 209 L N -2.412 118.884 121.223 0.120 0.000 2.838 209 L HA 0.911 5.250 4.340 -0.001 0.000 0.266 209 L C -1.092 175.888 176.870 0.182 0.000 1.040 209 L CA -0.971 53.950 54.840 0.135 0.000 0.906 209 L CB 1.386 43.538 42.059 0.154 0.000 1.501 209 L HN 0.689 nan 8.230 nan 0.000 0.407 210 S N -0.312 115.477 115.700 0.148 0.000 2.473 210 S HA 0.531 5.000 4.470 -0.001 0.000 0.307 210 S C 0.629 175.302 174.600 0.122 0.000 1.094 210 S CA -0.511 57.764 58.200 0.125 0.000 1.070 210 S CB 1.881 65.121 63.200 0.066 0.000 1.019 210 S HN 0.872 nan 8.310 nan 0.000 0.480 211 R N 2.649 123.172 120.500 0.038 0.000 2.094 211 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 211 R C 1.019 177.343 176.300 0.041 0.000 1.137 211 R CA 1.776 57.812 56.100 -0.105 0.000 0.943 211 R CB -0.464 29.441 30.300 -0.657 0.000 0.850 211 R HN 0.750 nan 8.270 nan 0.000 0.433 212 A N 0.000 122.818 122.820 -0.003 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 212 A CA 0.000 52.053 52.037 0.027 0.000 0.836 212 A CB 0.000 19.001 19.000 0.001 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486