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 3do7_1_A DATA FIRST_RESID 88 DATA SEQUENCE SCTLGRLVSP GPCPRPYLVI TEQPKQRGMR FRYECEGRSA GSILGESSTE DATA SEQUENCE ASKTQPAIEL RDCGGLREVE VTACLVWKDW PHRVHPHSLV GKDCTDGVCR DATA SEQUENCE VRLRPHVSPR HSFNNLGIQC VRKKEIEAAI ERKIQLGIDP YNAGSLKNHQ DATA SEQUENCE EVDMNVVRIC FQASYRDQQG HLHRMDPILS EPVYDKKSTN TSELRICRIN DATA SEQUENCE KESGPCTGGE ELYLLCDKVQ KEDISVVFST ASWEGRADFS QADVHRQIAI DATA SEQUENCE VFKTPPYEDL EISEPVTVNV FLQRLTDGVC SEPLPFTYLP RDHDSY 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.607 174.600 0.011 0.000 1.055 88 S CA 0.000 58.206 58.200 0.010 0.000 1.107 88 S CB 0.000 63.206 63.200 0.009 0.000 0.593 89 C N 4.519 123.826 119.300 0.011 0.000 2.638 89 C HA 0.436 4.896 4.460 0.000 0.000 0.410 89 C C 2.311 177.309 174.990 0.012 0.000 1.404 89 C CA 1.425 60.450 59.018 0.011 0.000 1.651 89 C CB -0.500 27.246 27.740 0.009 0.000 2.495 89 C HN 0.795 nan 8.230 nan 0.000 0.606 90 T N 5.034 119.598 114.554 0.016 0.000 2.612 90 T HA 0.059 4.409 4.350 0.000 0.000 0.259 90 T C 0.559 175.267 174.700 0.014 0.000 1.065 90 T CA 1.295 63.405 62.100 0.017 0.000 1.167 90 T CB -0.086 68.797 68.868 0.026 0.000 0.863 90 T HN 0.696 nan 8.240 nan 0.000 0.407 91 L N 0.097 121.329 121.223 0.014 0.000 2.301 91 L HA 0.733 5.073 4.340 0.000 0.000 0.264 91 L C 0.795 177.670 176.870 0.008 0.000 1.016 91 L CA -1.452 53.394 54.840 0.010 0.000 0.821 91 L CB 1.831 43.896 42.059 0.010 0.000 1.346 91 L HN 0.319 nan 8.230 nan 0.000 0.429 92 G N -0.350 108.453 108.800 0.005 0.000 2.522 92 G HA2 0.384 4.344 3.960 0.000 0.000 0.304 92 G HA3 0.384 4.344 3.960 0.000 0.000 0.304 92 G C 0.094 174.996 174.900 0.003 0.000 1.210 92 G CA -0.840 44.262 45.100 0.004 0.000 0.960 92 G HN 0.794 nan 8.290 nan 0.000 0.497 93 R N 0.294 120.795 120.500 0.002 0.000 5.015 93 R HA 0.111 4.451 4.340 0.000 0.000 0.181 93 R C -0.181 176.119 176.300 -0.000 0.000 2.160 93 R CA -0.187 55.913 56.100 0.001 0.000 1.752 93 R CB -0.871 29.428 30.300 -0.000 0.000 1.324 93 R HN 0.202 nan 8.270 nan 0.000 0.820 94 L N 0.758 121.980 121.223 -0.000 0.000 2.456 94 L HA -0.001 4.339 4.340 0.000 0.000 0.272 94 L C 1.463 178.332 176.870 -0.002 0.000 1.189 94 L CA -0.283 54.556 54.840 -0.002 0.000 0.846 94 L CB 1.182 43.239 42.059 -0.002 0.000 1.111 94 L HN 0.202 nan 8.230 nan 0.000 0.475 95 V N 2.959 122.872 119.914 -0.002 0.000 3.488 95 V HA -0.153 3.967 4.120 0.000 0.000 0.286 95 V C 1.919 178.011 176.094 -0.003 0.000 1.206 95 V CA 1.321 63.619 62.300 -0.002 0.000 1.238 95 V CB -0.142 31.680 31.823 -0.002 0.000 1.004 95 V HN 0.985 nan 8.190 nan 0.000 0.445 96 S N 1.801 117.498 115.700 -0.004 0.000 2.351 96 S HA -0.083 4.387 4.470 0.000 0.000 0.220 96 S C 0.676 175.273 174.600 -0.006 0.000 1.035 96 S CA 1.918 60.114 58.200 -0.007 0.000 1.031 96 S CB -0.814 62.381 63.200 -0.009 0.000 0.928 96 S HN 0.807 nan 8.310 nan 0.000 0.433 97 P HA 0.144 nan 4.420 nan 0.000 0.214 97 P C 0.828 178.129 177.300 0.001 0.000 1.162 97 P CA 1.307 64.406 63.100 -0.002 0.000 0.879 97 P CB -1.134 30.566 31.700 -0.000 0.000 0.786 98 G N 1.787 110.588 108.800 0.001 0.000 3.284 98 G HA2 -0.127 3.833 3.960 0.000 0.000 0.665 98 G HA3 -0.127 3.833 3.960 0.000 0.000 0.665 98 G C -2.471 172.432 174.900 0.005 0.000 0.894 98 G CA -0.515 44.586 45.100 0.002 0.000 0.838 98 G HN 0.207 nan 8.290 nan 0.000 0.501 99 P HA -0.056 nan 4.420 nan 0.000 0.090 99 P C 0.898 178.206 177.300 0.013 0.000 0.629 99 P CA 1.256 64.360 63.100 0.006 0.000 1.141 99 P CB -0.416 31.286 31.700 0.004 0.000 1.625 100 C N 2.090 121.401 119.300 0.018 0.000 3.671 100 C HA 0.233 4.693 4.460 0.000 0.000 0.401 100 C C -1.503 173.511 174.990 0.039 0.000 1.507 100 C CA 0.479 59.514 59.018 0.028 0.000 2.037 100 C CB -0.240 27.513 27.740 0.022 0.000 2.457 100 C HN 0.287 nan 8.230 nan 0.000 0.471 101 P HA 0.366 nan 4.420 nan 0.000 0.339 101 P C -1.050 176.283 177.300 0.055 0.000 1.376 101 P CA 0.562 63.687 63.100 0.041 0.000 0.797 101 P CB -0.119 31.593 31.700 0.019 0.000 1.872 102 R N -2.505 118.030 120.500 0.057 0.000 2.958 102 R HA -0.058 4.282 4.340 0.000 0.000 0.277 102 R C -2.227 174.163 176.300 0.150 0.000 0.940 102 R CA 0.323 56.469 56.100 0.077 0.000 0.664 102 R CB -3.171 27.147 30.300 0.030 0.000 1.551 102 R HN 0.500 nan 8.270 nan 0.000 0.455 103 P HA 0.331 nan 4.420 nan 0.000 0.277 103 P C -0.844 176.652 177.300 0.328 0.000 1.240 103 P CA -0.157 63.094 63.100 0.252 0.000 0.798 103 P CB 0.811 32.631 31.700 0.200 0.000 0.979 104 Y N 0.559 120.881 120.300 0.036 0.000 2.713 104 Y HA 0.626 5.176 4.550 0.000 0.000 0.335 104 Y C -1.395 174.508 175.900 0.006 0.000 1.222 104 Y CA -1.541 56.572 58.100 0.021 0.000 1.061 104 Y CB 0.192 38.666 38.460 0.022 0.000 1.314 104 Y HN 0.414 nan 8.280 nan 0.000 0.453 105 L N 0.650 121.724 121.223 -0.248 0.000 2.267 105 L HA 1.049 5.390 4.340 0.000 0.000 0.264 105 L C -1.108 175.563 176.870 -0.330 0.000 1.021 105 L CA -1.563 53.074 54.840 -0.337 0.000 0.861 105 L CB 1.864 43.835 42.059 -0.147 0.000 1.443 105 L HN 0.779 nan 8.230 nan 0.000 0.475 106 V N 0.522 120.277 119.914 -0.266 0.000 2.966 106 V HA 0.353 4.474 4.120 0.000 0.000 0.288 106 V C -0.763 175.201 176.094 -0.218 0.000 1.380 106 V CA -0.272 61.911 62.300 -0.195 0.000 0.966 106 V CB 2.117 33.850 31.823 -0.150 0.000 1.115 106 V HN 0.689 nan 8.190 nan 0.000 0.436 107 I N 5.592 126.018 120.570 -0.240 0.000 2.517 107 I HA 0.170 4.340 4.170 0.000 0.000 0.285 107 I C 1.411 177.452 176.117 -0.127 0.000 1.106 107 I CA 0.452 61.600 61.300 -0.253 0.000 1.402 107 I CB 1.275 39.125 38.000 -0.250 0.000 1.399 107 I HN 0.705 nan 8.210 nan 0.000 0.535 108 T N 3.734 118.230 114.554 -0.098 0.000 3.031 108 T HA 0.050 4.400 4.350 0.000 0.000 0.254 108 T C 0.624 175.304 174.700 -0.033 0.000 1.060 108 T CA 0.869 62.938 62.100 -0.052 0.000 1.135 108 T CB 0.080 68.925 68.868 -0.037 0.000 0.896 108 T HN 0.446 nan 8.240 nan 0.000 0.472 109 E N 1.904 122.083 120.200 -0.035 0.000 2.343 109 E HA 0.224 4.574 4.350 0.000 0.000 0.260 109 E C -0.905 175.681 176.600 -0.023 0.000 0.908 109 E CA -0.292 56.098 56.400 -0.017 0.000 0.814 109 E CB 1.260 30.960 29.700 -0.001 0.000 1.302 109 E HN 0.206 nan 8.360 nan 0.000 0.408 110 Q N 2.787 122.578 119.800 -0.015 0.000 2.421 110 Q HA 0.218 4.558 4.340 0.000 0.000 0.255 110 Q C -2.062 173.938 176.000 0.001 0.000 1.013 110 Q CA -1.405 54.394 55.803 -0.006 0.000 0.895 110 Q CB 0.565 29.309 28.738 0.009 0.000 1.271 110 Q HN 0.282 nan 8.270 nan 0.000 0.460 111 P HA 0.027 nan 4.420 nan 0.000 0.276 111 P C -0.407 176.901 177.300 0.013 0.000 1.253 111 P CA -0.434 62.663 63.100 -0.006 0.000 0.766 111 P CB 0.550 32.234 31.700 -0.026 0.000 0.845 112 K N 4.072 124.484 120.400 0.020 0.000 2.472 112 K HA -0.179 4.141 4.320 0.000 0.000 0.269 112 K C 1.356 177.990 176.600 0.057 0.000 1.056 112 K CA 1.024 57.334 56.287 0.038 0.000 1.158 112 K CB -0.099 32.424 32.500 0.039 0.000 0.821 112 K HN 0.441 nan 8.250 nan 0.000 0.486 113 Q N 3.184 123.031 119.800 0.078 0.000 1.861 113 Q HA -0.217 4.123 4.340 0.000 0.000 0.242 113 Q C 0.255 176.364 176.000 0.181 0.000 1.025 113 Q CA 1.927 57.809 55.803 0.131 0.000 0.886 113 Q CB -0.271 28.575 28.738 0.180 0.000 0.969 113 Q HN 0.716 nan 8.270 nan 0.000 0.418 114 R N -0.685 119.929 120.500 0.190 0.000 2.599 114 R HA 0.536 4.876 4.340 0.000 0.000 0.295 114 R C 0.000 176.358 176.300 0.096 0.000 0.963 114 R CA 0.216 56.422 56.100 0.177 0.000 0.883 114 R CB 1.925 32.328 30.300 0.172 0.000 1.171 114 R HN 0.488 nan 8.270 nan 0.000 0.450 115 G N 2.153 111.005 108.800 0.086 0.000 3.655 115 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 115 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 115 G C -0.238 174.705 174.900 0.072 0.000 0.933 115 G CA -0.536 44.601 45.100 0.061 0.000 0.856 115 G HN 0.386 nan 8.290 nan 0.000 0.523 116 M N 2.089 121.756 119.600 0.112 0.000 2.146 116 M HA 0.434 4.914 4.480 0.000 0.000 0.352 116 M C 0.477 176.903 176.300 0.209 0.000 1.343 116 M CA -0.902 54.485 55.300 0.144 0.000 1.115 116 M CB 0.631 33.326 32.600 0.159 0.000 1.657 116 M HN 0.380 nan 8.290 nan 0.000 0.471 117 R N 3.951 124.543 120.500 0.153 0.000 2.291 117 R HA 0.332 4.672 4.340 0.000 0.000 0.333 117 R C -1.000 175.460 176.300 0.266 0.000 1.082 117 R CA -0.001 56.193 56.100 0.157 0.000 0.948 117 R CB -0.215 30.140 30.300 0.092 0.000 1.009 117 R HN 0.503 nan 8.270 nan 0.000 0.460 118 F N 3.462 123.368 119.950 -0.074 0.000 2.589 118 F HA 0.144 4.671 4.527 0.000 0.000 0.352 118 F C 1.224 176.940 175.800 -0.140 0.000 1.168 118 F CA -0.249 57.659 58.000 -0.154 0.000 1.353 118 F CB 0.675 39.517 39.000 -0.263 0.000 1.116 118 F HN 0.394 nan 8.300 nan 0.000 0.608 119 R N 1.436 121.933 120.500 -0.004 0.000 2.795 119 R HA 0.422 4.763 4.340 0.000 0.000 0.275 119 R C -1.471 174.802 176.300 -0.045 0.000 0.981 119 R CA -1.094 55.033 56.100 0.044 0.000 0.917 119 R CB 2.025 32.362 30.300 0.063 0.000 1.202 119 R HN 0.520 nan 8.270 nan 0.000 0.469 120 Y N 0.444 120.735 120.300 -0.014 0.000 2.392 120 Y HA 0.064 4.614 4.550 0.000 0.000 0.323 120 Y C 1.619 177.511 175.900 -0.013 0.000 1.291 120 Y CA -0.541 57.548 58.100 -0.018 0.000 1.345 120 Y CB 0.918 39.376 38.460 -0.003 0.000 1.320 120 Y HN 0.657 nan 8.280 nan 0.000 0.518 121 E N -0.756 119.540 120.200 0.161 0.000 2.485 121 E HA -0.043 4.307 4.350 0.000 0.000 0.194 121 E C 1.242 177.894 176.600 0.086 0.000 1.098 121 E CA 0.568 57.021 56.400 0.088 0.000 0.878 121 E CB -0.331 29.408 29.700 0.065 0.000 0.939 121 E HN 0.685 nan 8.360 nan 0.000 0.503 122 C N -0.227 119.143 119.300 0.117 0.000 2.611 122 C HA 0.199 4.659 4.460 0.000 0.000 0.282 122 C C 1.886 176.899 174.990 0.039 0.000 1.321 122 C CA -0.016 59.033 59.018 0.053 0.000 1.747 122 C CB -0.222 27.518 27.740 0.000 0.000 2.124 122 C HN 0.331 nan 8.230 nan 0.000 0.531 123 E N 0.975 121.218 120.200 0.073 0.000 2.489 123 E HA 0.234 4.584 4.350 0.000 0.000 0.193 123 E C 1.098 177.724 176.600 0.043 0.000 1.057 123 E CA 0.337 56.770 56.400 0.055 0.000 0.866 123 E CB -0.090 29.661 29.700 0.085 0.000 0.916 123 E HN 0.805 nan 8.360 nan 0.000 0.500 124 G N 2.613 111.438 108.800 0.042 0.000 2.329 124 G HA2 -0.266 3.694 3.960 0.000 0.000 0.204 124 G HA3 -0.266 3.694 3.960 0.000 0.000 0.204 124 G C -0.316 174.599 174.900 0.025 0.000 0.435 124 G CA 0.270 45.387 45.100 0.029 0.000 0.977 124 G HN -0.015 nan 8.290 nan 0.000 0.366 125 R N 0.674 121.186 120.500 0.021 0.000 2.795 125 R HA 0.781 5.121 4.340 0.000 0.000 0.268 125 R C 0.468 176.771 176.300 0.005 0.000 1.041 125 R CA -0.308 55.800 56.100 0.014 0.000 0.927 125 R CB 1.364 31.673 30.300 0.015 0.000 1.235 125 R HN 0.461 nan 8.270 nan 0.000 0.463 126 S N -0.925 114.777 115.700 0.003 0.000 2.699 126 S HA 0.268 4.739 4.470 0.000 0.000 0.277 126 S C -0.387 174.213 174.600 -0.001 0.000 1.062 126 S CA 0.226 58.426 58.200 -0.000 0.000 1.116 126 S CB 1.204 64.406 63.200 0.004 0.000 0.977 126 S HN 0.689 nan 8.310 nan 0.000 0.498 127 A N 1.521 124.343 122.820 0.004 0.000 2.331 127 A HA 0.842 5.162 4.320 0.000 0.000 0.320 127 A C 0.443 178.030 177.584 0.005 0.000 1.138 127 A CA -0.216 51.826 52.037 0.008 0.000 0.790 127 A CB 1.000 20.009 19.000 0.015 0.000 1.206 127 A HN 0.332 nan 8.150 nan 0.000 0.470 128 G N -0.188 108.613 108.800 0.001 0.000 2.773 128 G HA2 0.494 4.454 3.960 0.000 0.000 0.186 128 G HA3 0.494 4.454 3.960 0.000 0.000 0.186 128 G C 0.352 175.258 174.900 0.011 0.000 1.411 128 G CA 0.393 45.492 45.100 -0.002 0.000 1.054 128 G HN 0.928 nan 8.290 nan 0.000 0.579 129 S N -0.981 114.726 115.700 0.011 0.000 2.760 129 S HA 0.221 4.691 4.470 0.000 0.000 0.263 129 S C 0.531 175.141 174.600 0.018 0.000 1.007 129 S CA -0.464 57.747 58.200 0.018 0.000 1.358 129 S CB 0.075 63.287 63.200 0.021 0.000 1.228 129 S HN 0.448 nan 8.310 nan 0.000 0.684 130 I N 3.596 124.171 120.570 0.008 0.000 3.325 130 I HA -0.190 3.980 4.170 0.000 0.000 0.354 130 I C -0.155 175.969 176.117 0.011 0.000 1.171 130 I CA 0.667 61.969 61.300 0.003 0.000 1.515 130 I CB 0.107 38.090 38.000 -0.028 0.000 1.267 130 I HN 0.150 nan 8.210 nan 0.000 0.496 131 L N 5.652 126.884 121.223 0.015 0.000 2.341 131 L HA 0.629 4.969 4.340 0.000 0.000 0.267 131 L C 0.623 177.501 176.870 0.013 0.000 1.022 131 L CA -0.472 54.379 54.840 0.017 0.000 0.844 131 L CB 0.719 42.791 42.059 0.021 0.000 1.436 131 L HN 0.612 nan 8.230 nan 0.000 0.483 132 G N -0.799 108.010 108.800 0.015 0.000 2.322 132 G HA2 0.398 4.358 3.960 0.000 0.000 0.309 132 G HA3 0.398 4.358 3.960 0.000 0.000 0.309 132 G C 0.871 175.780 174.900 0.016 0.000 1.121 132 G CA 0.124 45.232 45.100 0.012 0.000 0.886 132 G HN 0.791 nan 8.290 nan 0.000 0.447 133 E N 1.774 121.985 120.200 0.018 0.000 2.549 133 E HA -0.384 3.966 4.350 0.000 0.000 0.249 133 E C 1.158 177.771 176.600 0.021 0.000 1.084 133 E CA 2.114 58.528 56.400 0.024 0.000 1.243 133 E CB -0.746 28.968 29.700 0.022 0.000 1.105 133 E HN 0.547 nan 8.360 nan 0.000 0.477 134 S N 0.400 116.109 115.700 0.015 0.000 2.790 134 S HA 0.510 4.980 4.470 0.000 0.000 0.202 134 S C -0.205 174.402 174.600 0.012 0.000 1.383 134 S CA -0.611 57.597 58.200 0.013 0.000 1.026 134 S CB 1.679 64.885 63.200 0.010 0.000 1.253 134 S HN 0.263 nan 8.310 nan 0.000 0.489 135 S N 1.684 117.392 115.700 0.013 0.000 2.713 135 S HA 0.777 5.247 4.470 0.000 0.000 0.213 135 S C 0.389 174.995 174.600 0.011 0.000 1.176 135 S CA -0.268 57.940 58.200 0.013 0.000 1.256 135 S CB 0.595 63.805 63.200 0.015 0.000 0.951 135 S HN 0.888 nan 8.310 nan 0.000 0.506 136 T N 0.091 114.652 114.554 0.011 0.000 3.247 136 T HA 0.148 4.498 4.350 0.000 0.000 0.395 136 T C -0.304 174.402 174.700 0.011 0.000 1.772 136 T CA -0.163 61.943 62.100 0.010 0.000 1.117 136 T CB 0.482 69.355 68.868 0.009 0.000 1.626 136 T HN 0.524 nan 8.240 nan 0.000 0.481 137 E N 2.604 122.810 120.200 0.010 0.000 2.331 137 E HA 0.155 4.505 4.350 0.000 0.000 0.199 137 E C 1.347 177.954 176.600 0.011 0.000 1.008 137 E CA 1.651 58.058 56.400 0.011 0.000 0.843 137 E CB -0.272 29.434 29.700 0.011 0.000 0.761 137 E HN 0.738 nan 8.360 nan 0.000 0.507 138 A N 1.408 124.234 122.820 0.010 0.000 3.988 138 A HA 0.253 4.573 4.320 0.000 0.000 0.172 138 A C 1.199 178.789 177.584 0.009 0.000 1.739 138 A CA 0.291 52.334 52.037 0.009 0.000 1.323 138 A CB -0.710 18.295 19.000 0.008 0.000 1.178 138 A HN 0.335 nan 8.150 nan 0.000 0.402 139 S N 1.359 117.064 115.700 0.009 0.000 4.053 139 S HA 0.144 4.614 4.470 0.000 0.000 0.184 139 S C 0.184 174.790 174.600 0.009 0.000 1.324 139 S CA -0.159 58.046 58.200 0.008 0.000 0.956 139 S CB -1.349 61.856 63.200 0.007 0.000 1.503 139 S HN 0.535 nan 8.310 nan 0.000 0.440 140 K N 0.859 121.266 120.400 0.011 0.000 2.440 140 K HA -0.021 4.299 4.320 0.000 0.000 0.275 140 K C 0.489 177.097 176.600 0.012 0.000 1.082 140 K CA 0.037 56.331 56.287 0.012 0.000 1.135 140 K CB -0.168 32.340 32.500 0.014 0.000 0.864 140 K HN 0.315 nan 8.250 nan 0.000 0.479 141 T N 2.343 116.904 114.554 0.012 0.000 2.619 141 T HA -0.021 4.329 4.350 0.000 0.000 0.330 141 T C -0.199 174.511 174.700 0.016 0.000 1.037 141 T CA 0.194 62.301 62.100 0.012 0.000 1.005 141 T CB 0.402 69.277 68.868 0.011 0.000 1.084 141 T HN 0.741 nan 8.240 nan 0.000 0.521 142 Q N 0.057 119.868 119.800 0.019 0.000 2.511 142 Q HA 0.338 4.678 4.340 0.000 0.000 0.289 142 Q C -2.840 173.182 176.000 0.037 0.000 1.021 142 Q CA -2.113 53.707 55.803 0.028 0.000 0.785 142 Q CB 1.964 30.721 28.738 0.032 0.000 1.472 142 Q HN 0.359 nan 8.270 nan 0.000 0.411 143 P HA 0.060 nan 4.420 nan 0.000 0.263 143 P C -1.498 175.887 177.300 0.142 0.000 1.276 143 P CA 0.553 63.673 63.100 0.035 0.000 0.986 143 P CB -0.047 31.613 31.700 -0.066 0.000 1.105 144 A N 4.321 127.191 122.820 0.084 0.000 2.342 144 A HA 0.780 5.100 4.320 0.000 0.000 0.323 144 A C -0.294 177.321 177.584 0.053 0.000 1.125 144 A CA -0.579 51.516 52.037 0.097 0.000 0.785 144 A CB 0.517 19.541 19.000 0.039 0.000 1.221 144 A HN 0.518 nan 8.150 nan 0.000 0.463 145 I N -1.308 119.314 120.570 0.086 0.000 2.865 145 I HA 0.830 5.000 4.170 0.000 0.000 0.302 145 I C -0.527 175.589 176.117 -0.002 0.000 1.140 145 I CA -0.484 60.811 61.300 -0.010 0.000 1.021 145 I CB 2.041 39.991 38.000 -0.083 0.000 1.233 145 I HN 0.640 nan 8.210 nan 0.000 0.427 146 E N 3.305 123.468 120.200 -0.062 0.000 2.431 146 E HA 0.710 5.060 4.350 0.000 0.000 0.268 146 E C -1.529 174.999 176.600 -0.120 0.000 0.953 146 E CA -1.099 55.262 56.400 -0.065 0.000 0.810 146 E CB 2.655 32.319 29.700 -0.060 0.000 1.369 146 E HN 0.510 nan 8.360 nan 0.000 0.440 147 L N 0.925 122.076 121.223 -0.120 0.000 2.346 147 L HA 0.586 4.926 4.340 0.000 0.000 0.274 147 L C -0.390 176.367 176.870 -0.187 0.000 1.007 147 L CA -0.672 54.067 54.840 -0.169 0.000 0.818 147 L CB 1.684 43.673 42.059 -0.117 0.000 1.284 147 L HN 0.250 nan 8.230 nan 0.000 0.424 148 R N 1.606 121.924 120.500 -0.303 0.000 2.476 148 R HA 0.393 4.733 4.340 0.000 0.000 0.305 148 R C -1.248 175.024 176.300 -0.048 0.000 0.965 148 R CA -0.752 55.222 56.100 -0.210 0.000 0.867 148 R CB 1.520 31.617 30.300 -0.339 0.000 1.176 148 R HN 0.661 nan 8.270 nan 0.000 0.447 149 D N 0.535 120.966 120.400 0.052 0.000 3.082 149 D HA -0.128 4.512 4.640 0.000 0.000 0.216 149 D C 0.573 176.916 176.300 0.071 0.000 1.114 149 D CA 0.895 54.959 54.000 0.106 0.000 0.886 149 D CB -1.555 39.367 40.800 0.202 0.000 1.096 149 D HN 0.731 nan 8.370 nan 0.000 0.431 150 C N -1.006 118.303 119.300 0.015 0.000 2.613 150 C HA 0.581 5.041 4.460 0.000 0.000 0.273 150 C C 1.640 176.598 174.990 -0.053 0.000 1.304 150 C CA -0.331 58.662 59.018 -0.040 0.000 1.702 150 C CB -1.032 26.639 27.740 -0.114 0.000 1.792 150 C HN 0.540 nan 8.230 nan 0.000 0.588 151 G N 0.023 108.869 108.800 0.077 0.000 2.365 151 G HA2 0.436 4.396 3.960 0.000 0.000 0.249 151 G HA3 0.436 4.396 3.960 0.000 0.000 0.249 151 G C 1.112 176.132 174.900 0.199 0.000 1.288 151 G CA 0.613 45.852 45.100 0.231 0.000 0.887 151 G HN 1.603 nan 8.290 nan 0.000 0.524 152 G N 1.094 110.087 108.800 0.322 0.000 2.194 152 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 152 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 152 G C 0.389 175.388 174.900 0.165 0.000 0.987 152 G CA 0.205 45.423 45.100 0.197 0.000 0.635 152 G HN 0.749 nan 8.290 nan 0.000 0.520 153 L N -0.364 120.903 121.223 0.074 0.000 2.357 153 L HA 0.748 5.088 4.340 0.000 0.000 0.273 153 L C 1.789 178.626 176.870 -0.054 0.000 1.080 153 L CA -0.160 54.668 54.840 -0.021 0.000 0.803 153 L CB 1.024 43.025 42.059 -0.097 0.000 1.174 153 L HN 0.290 nan 8.230 nan 0.000 0.443 154 R N 2.209 122.710 120.500 0.001 0.000 2.087 154 R HA 0.172 4.513 4.340 0.000 0.000 0.213 154 R C 0.402 176.690 176.300 -0.019 0.000 1.137 154 R CA 0.822 56.940 56.100 0.030 0.000 1.022 154 R CB -0.238 30.090 30.300 0.047 0.000 0.920 154 R HN 0.760 nan 8.270 nan 0.000 0.451 155 E N -0.157 120.025 120.200 -0.031 0.000 2.321 155 E HA 0.520 4.870 4.350 0.000 0.000 0.281 155 E C -1.771 174.799 176.600 -0.050 0.000 0.910 155 E CA -0.787 55.587 56.400 -0.044 0.000 0.770 155 E CB 1.494 31.177 29.700 -0.028 0.000 1.225 155 E HN 0.046 nan 8.360 nan 0.000 0.417 156 V N 1.608 121.484 119.914 -0.065 0.000 2.864 156 V HA 0.466 4.586 4.120 0.000 0.000 0.314 156 V C -0.234 175.824 176.094 -0.059 0.000 1.073 156 V CA -0.899 61.362 62.300 -0.064 0.000 0.956 156 V CB 1.841 33.621 31.823 -0.071 0.000 1.023 156 V HN 0.776 nan 8.190 nan 0.000 0.435 157 E N 2.385 122.554 120.200 -0.052 0.000 2.187 157 E HA 0.694 5.044 4.350 0.000 0.000 0.268 157 E C -0.895 175.697 176.600 -0.014 0.000 0.896 157 E CA -0.775 55.600 56.400 -0.041 0.000 0.766 157 E CB 2.261 31.936 29.700 -0.042 0.000 1.142 157 E HN 0.527 nan 8.360 nan 0.000 0.408 158 V N 0.498 120.421 119.914 0.016 0.000 2.716 158 V HA 0.636 4.756 4.120 0.000 0.000 0.304 158 V C -0.254 175.883 176.094 0.072 0.000 1.053 158 V CA -0.422 61.932 62.300 0.089 0.000 0.984 158 V CB 1.553 33.493 31.823 0.195 0.000 1.021 158 V HN 0.770 nan 8.190 nan 0.000 0.467 159 T N 3.615 118.208 114.554 0.066 0.000 3.133 159 T HA 0.660 5.010 4.350 0.000 0.000 0.368 159 T C -0.027 174.603 174.700 -0.117 0.000 1.190 159 T CA 0.210 62.300 62.100 -0.016 0.000 1.282 159 T CB 0.578 69.418 68.868 -0.047 0.000 1.042 159 T HN 1.296 nan 8.240 nan 0.000 0.536 160 A N 1.819 124.545 122.820 -0.155 0.000 2.362 160 A HA 0.689 5.009 4.320 0.000 0.000 0.276 160 A C 0.337 177.754 177.584 -0.279 0.000 1.153 160 A CA -0.538 51.252 52.037 -0.411 0.000 0.813 160 A CB 0.085 18.865 19.000 -0.366 0.000 1.081 160 A HN 0.897 nan 8.150 nan 0.000 0.507 161 C N 3.012 122.125 119.300 -0.310 0.000 3.170 161 C HA 0.635 5.096 4.460 0.000 0.000 0.319 161 C C -1.479 173.424 174.990 -0.145 0.000 1.260 161 C CA -0.746 58.165 59.018 -0.178 0.000 1.374 161 C CB 0.882 28.544 27.740 -0.130 0.000 1.739 161 C HN 0.831 nan 8.230 nan 0.000 0.479 162 L N 4.373 125.553 121.223 -0.072 0.000 2.265 162 L HA 0.661 5.001 4.340 0.000 0.000 0.288 162 L C 0.309 177.252 176.870 0.121 0.000 1.058 162 L CA 0.425 55.255 54.840 -0.017 0.000 0.809 162 L CB 1.296 43.331 42.059 -0.039 0.000 1.179 162 L HN 0.667 nan 8.230 nan 0.000 0.429 163 V N -0.206 119.804 119.914 0.160 0.000 3.074 163 V HA 0.651 4.771 4.120 0.000 0.000 0.314 163 V C 0.161 176.492 176.094 0.395 0.000 1.117 163 V CA -1.203 61.257 62.300 0.266 0.000 1.014 163 V CB 1.304 33.276 31.823 0.248 0.000 1.057 163 V HN 0.636 nan 8.190 nan 0.000 0.438 164 W N 0.642 122.010 121.300 0.112 0.000 1.476 164 W HA 0.315 4.975 4.660 0.000 0.000 0.319 164 W C 1.847 178.327 176.519 -0.065 0.000 1.534 164 W CA 0.473 57.854 57.345 0.059 0.000 1.838 164 W CB -0.113 29.323 29.460 -0.040 0.000 1.532 164 W HN 0.764 nan 8.180 nan 0.000 0.847 165 K N -1.014 119.476 120.400 0.150 0.000 2.481 165 K HA 0.077 4.397 4.320 0.000 0.000 0.210 165 K C -0.776 175.747 176.600 -0.129 0.000 1.161 165 K CA 0.136 56.416 56.287 -0.012 0.000 1.023 165 K CB 0.220 32.731 32.500 0.019 0.000 0.971 165 K HN 0.244 nan 8.250 nan 0.000 0.577 166 D N -1.172 119.144 120.400 -0.139 0.000 2.467 166 D HA 0.083 4.723 4.640 0.000 0.000 0.245 166 D C 0.330 176.532 176.300 -0.164 0.000 1.038 166 D CA -0.710 53.245 54.000 -0.075 0.000 1.038 166 D CB 0.403 41.266 40.800 0.105 0.000 1.278 166 D HN 0.046 nan 8.370 nan 0.000 0.564 167 W N 1.554 122.803 121.300 -0.085 0.000 2.284 167 W HA -0.207 4.454 4.660 0.000 0.000 0.355 167 W C -1.255 175.297 176.519 0.054 0.000 1.501 167 W CA 0.925 58.289 57.345 0.032 0.000 1.448 167 W CB -1.124 28.358 29.460 0.036 0.000 1.045 167 W HN 0.261 nan 8.180 nan 0.000 0.470 168 P HA 0.024 nan 4.420 nan 0.000 0.244 168 P C -1.182 175.826 177.300 -0.486 0.000 1.769 168 P CA 0.618 63.312 63.100 -0.677 0.000 1.102 168 P CB -0.834 30.530 31.700 -0.560 0.000 1.937 169 H N 1.216 120.004 119.070 -0.470 0.000 4.635 169 H HA 0.072 4.628 4.556 0.000 0.000 0.197 169 H C 1.090 176.216 175.328 -0.337 0.000 1.041 169 H CA 0.224 56.095 56.048 -0.296 0.000 1.280 169 H CB -0.823 28.760 29.762 -0.297 0.000 1.415 169 H HN 0.237 nan 8.280 nan 0.000 0.875 170 R N -0.100 120.018 120.500 -0.638 0.000 2.862 170 R HA -0.000 4.340 4.340 0.000 0.000 0.267 170 R C 0.196 176.243 176.300 -0.423 0.000 0.995 170 R CA -0.183 55.525 56.100 -0.654 0.000 1.140 170 R CB 0.527 30.163 30.300 -1.107 0.000 1.031 170 R HN 0.202 nan 8.270 nan 0.000 0.459 171 V N 3.055 122.835 119.914 -0.222 0.000 2.458 171 V HA -0.063 4.057 4.120 0.000 0.000 0.287 171 V C 0.071 176.189 176.094 0.040 0.000 1.009 171 V CA 0.310 62.577 62.300 -0.055 0.000 1.091 171 V CB -0.277 31.516 31.823 -0.049 0.000 0.960 171 V HN 0.585 nan 8.190 nan 0.000 0.476 172 H N 9.815 128.959 119.070 0.124 0.000 2.848 172 H HA 0.273 4.829 4.556 0.000 0.000 0.341 172 H C -1.363 174.033 175.328 0.114 0.000 1.060 172 H CA -0.665 55.547 56.048 0.275 0.000 1.444 172 H CB 1.469 31.371 29.762 0.232 0.000 1.446 172 H HN 0.523 nan 8.280 nan 0.000 0.583 173 P HA -0.192 nan 4.420 nan 0.000 0.216 173 P C -0.169 177.247 177.300 0.194 0.000 1.150 173 P CA 1.198 64.290 63.100 -0.012 0.000 0.837 173 P CB 0.208 31.810 31.700 -0.164 0.000 0.786 174 H N 0.630 119.931 119.070 0.386 0.000 3.046 174 H HA 0.198 4.754 4.556 0.000 0.000 0.303 174 H C 0.541 175.897 175.328 0.047 0.000 1.002 174 H CA -0.159 55.990 56.048 0.169 0.000 1.460 174 H CB -0.354 29.459 29.762 0.085 0.000 1.493 174 H HN 0.068 nan 8.280 nan 0.000 0.559 175 S N 3.181 118.943 115.700 0.103 0.000 2.554 175 S HA 0.191 4.661 4.470 0.000 0.000 0.278 175 S C 0.190 174.751 174.600 -0.065 0.000 1.242 175 S CA -0.833 57.376 58.200 0.015 0.000 1.051 175 S CB 1.303 64.510 63.200 0.011 0.000 0.986 175 S HN 0.385 nan 8.310 nan 0.000 0.502 176 L N 5.399 126.573 121.223 -0.082 0.000 2.278 176 L HA 0.495 4.835 4.340 0.000 0.000 0.287 176 L C -0.248 176.574 176.870 -0.081 0.000 1.072 176 L CA -0.234 54.533 54.840 -0.121 0.000 0.819 176 L CB 0.195 42.173 42.059 -0.135 0.000 1.176 176 L HN 0.511 nan 8.230 nan 0.000 0.435 177 V N 3.104 122.969 119.914 -0.083 0.000 3.096 177 V HA 1.121 5.241 4.120 0.000 0.000 0.319 177 V C 0.395 176.473 176.094 -0.026 0.000 1.082 177 V CA 0.144 62.417 62.300 -0.046 0.000 1.022 177 V CB 0.871 32.669 31.823 -0.042 0.000 1.103 177 V HN 1.226 nan 8.190 nan 0.000 0.455 178 G N 0.662 109.460 108.800 -0.003 0.000 2.357 178 G HA2 0.115 4.075 3.960 0.000 0.000 0.289 178 G HA3 0.115 4.075 3.960 0.000 0.000 0.289 178 G C -0.973 173.945 174.900 0.031 0.000 1.302 178 G CA -0.437 44.675 45.100 0.020 0.000 0.936 178 G HN 1.062 nan 8.290 nan 0.000 0.513 179 K N 0.349 120.777 120.400 0.046 0.000 2.401 179 K HA 0.358 4.678 4.320 0.000 0.000 0.278 179 K C 0.232 176.860 176.600 0.046 0.000 1.018 179 K CA 0.743 57.054 56.287 0.040 0.000 0.981 179 K CB 0.116 32.641 32.500 0.043 0.000 0.933 179 K HN 0.544 nan 8.250 nan 0.000 0.477 180 D N 1.208 121.622 120.400 0.024 0.000 3.059 180 D HA -0.173 4.467 4.640 0.000 0.000 0.220 180 D C -0.900 175.413 176.300 0.022 0.000 1.169 180 D CA 0.904 54.914 54.000 0.016 0.000 0.902 180 D CB -1.668 39.137 40.800 0.008 0.000 1.116 180 D HN 0.455 nan 8.370 nan 0.000 0.417 181 C N 1.013 120.326 119.300 0.021 0.000 2.239 181 C HA 0.439 4.899 4.460 0.000 0.000 0.325 181 C C 2.065 177.054 174.990 -0.001 0.000 1.231 181 C CA -0.126 58.898 59.018 0.011 0.000 1.652 181 C CB 0.519 28.264 27.740 0.008 0.000 2.284 181 C HN 0.429 nan 8.230 nan 0.000 0.499 182 T N -1.531 113.018 114.554 -0.007 0.000 2.815 182 T HA 0.029 4.380 4.350 0.000 0.000 0.244 182 T C 0.174 174.868 174.700 -0.012 0.000 1.040 182 T CA 1.153 63.247 62.100 -0.010 0.000 1.176 182 T CB 0.025 68.886 68.868 -0.013 0.000 0.880 182 T HN 0.624 nan 8.240 nan 0.000 0.414 183 D N 0.988 121.379 120.400 -0.016 0.000 2.405 183 D HA 0.420 5.061 4.640 0.000 0.000 0.264 183 D C 0.688 176.976 176.300 -0.020 0.000 1.240 183 D CA 0.126 54.117 54.000 -0.015 0.000 0.893 183 D CB 0.637 41.428 40.800 -0.014 0.000 1.198 183 D HN 0.698 nan 8.370 nan 0.000 0.514 184 G N 0.773 109.558 108.800 -0.024 0.000 2.166 184 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 184 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 184 G C 0.189 175.057 174.900 -0.053 0.000 0.986 184 G CA 0.669 45.748 45.100 -0.034 0.000 0.683 184 G HN 0.558 nan 8.290 nan 0.000 0.527 185 V N -0.360 119.526 119.914 -0.045 0.000 2.808 185 V HA 0.707 4.827 4.120 0.000 0.000 0.308 185 V C -0.099 175.982 176.094 -0.023 0.000 1.099 185 V CA -0.426 61.843 62.300 -0.052 0.000 0.920 185 V CB 1.783 33.574 31.823 -0.054 0.000 1.014 185 V HN 0.615 nan 8.190 nan 0.000 0.425 186 C N 6.654 125.951 119.300 -0.005 0.000 2.454 186 C HA 0.887 5.347 4.460 0.000 0.000 0.336 186 C C -0.181 174.847 174.990 0.064 0.000 1.189 186 C CA -0.764 58.288 59.018 0.058 0.000 1.877 186 C CB 1.393 29.224 27.740 0.152 0.000 2.348 186 C HN 1.003 nan 8.230 nan 0.000 0.508 187 R N 0.890 121.421 120.500 0.050 0.000 2.651 187 R HA 0.840 5.180 4.340 0.000 0.000 0.278 187 R C -2.253 174.024 176.300 -0.039 0.000 1.010 187 R CA -0.626 55.483 56.100 0.015 0.000 0.896 187 R CB 1.370 31.663 30.300 -0.012 0.000 1.211 187 R HN 0.402 nan 8.270 nan 0.000 0.456 188 V N 2.482 122.343 119.914 -0.088 0.000 2.577 188 V HA 0.245 4.365 4.120 0.000 0.000 0.294 188 V C -0.222 175.764 176.094 -0.181 0.000 1.052 188 V CA -0.815 61.350 62.300 -0.225 0.000 0.891 188 V CB 1.712 33.207 31.823 -0.546 0.000 1.017 188 V HN 0.644 nan 8.190 nan 0.000 0.436 189 R N 4.496 124.908 120.500 -0.146 0.000 4.559 189 R HA 0.238 4.578 4.340 0.000 0.000 0.177 189 R C 0.207 176.433 176.300 -0.124 0.000 1.875 189 R CA -0.104 55.931 56.100 -0.108 0.000 1.509 189 R CB -0.719 29.532 30.300 -0.081 0.000 1.395 189 R HN 0.744 nan 8.270 nan 0.000 0.830 190 L N -1.325 119.808 121.223 -0.149 0.000 2.455 190 L HA 0.394 4.734 4.340 0.000 0.000 0.272 190 L C 0.534 177.350 176.870 -0.090 0.000 1.174 190 L CA -0.591 54.166 54.840 -0.138 0.000 0.869 190 L CB 0.432 42.406 42.059 -0.143 0.000 1.130 190 L HN 0.281 nan 8.230 nan 0.000 0.474 191 R N 3.957 124.414 120.500 -0.070 0.000 2.404 191 R HA 0.269 4.609 4.340 0.000 0.000 0.315 191 R C -2.136 174.127 176.300 -0.062 0.000 1.032 191 R CA -0.859 55.211 56.100 -0.050 0.000 0.992 191 R CB -1.169 29.119 30.300 -0.021 0.000 0.959 191 R HN 0.722 nan 8.270 nan 0.000 0.428 192 P HA -0.239 nan 4.420 nan 0.000 0.202 192 P C 0.797 178.017 177.300 -0.135 0.000 1.121 192 P CA 1.307 64.301 63.100 -0.176 0.000 0.939 192 P CB -0.042 31.465 31.700 -0.322 0.000 0.761 193 H N -0.371 118.696 119.070 -0.005 0.000 2.685 193 H HA -0.118 4.438 4.556 0.000 0.000 0.296 193 H C 0.889 176.213 175.328 -0.006 0.000 1.042 193 H CA 1.577 57.623 56.048 -0.003 0.000 1.090 193 H CB -1.737 28.025 29.762 -0.000 0.000 1.458 193 H HN -0.009 nan 8.280 nan 0.000 0.700 194 V N 0.766 120.771 119.914 0.150 0.000 2.620 194 V HA 0.033 4.153 4.120 0.000 0.000 0.250 194 V C 0.631 176.746 176.094 0.035 0.000 0.990 194 V CA 0.414 62.755 62.300 0.069 0.000 1.196 194 V CB -1.151 30.701 31.823 0.049 0.000 1.075 194 V HN 0.680 nan 8.190 nan 0.000 0.473 195 S N 4.841 120.559 115.700 0.030 0.000 3.644 195 S HA -0.067 4.403 4.470 0.000 0.000 0.584 195 S C -1.470 173.131 174.600 0.001 0.000 0.658 195 S CA 0.128 58.336 58.200 0.014 0.000 1.414 195 S CB -0.377 62.829 63.200 0.009 0.000 0.901 195 S HN 1.097 nan 8.310 nan 0.000 0.867 196 P HA 0.390 nan 4.420 nan 0.000 0.245 196 P C -0.545 176.747 177.300 -0.013 0.000 1.740 196 P CA -0.220 62.867 63.100 -0.022 0.000 1.125 196 P CB -0.397 31.281 31.700 -0.036 0.000 1.747 197 R N 1.446 121.949 120.500 0.004 0.000 2.808 197 R HA 0.365 4.705 4.340 0.000 0.000 0.254 197 R C -2.089 174.252 176.300 0.068 0.000 1.145 197 R CA -0.731 55.385 56.100 0.026 0.000 1.066 197 R CB 0.321 30.628 30.300 0.012 0.000 1.268 197 R HN 0.233 nan 8.270 nan 0.000 0.447 198 H N 1.190 120.226 119.070 -0.057 0.000 2.589 198 H HA 0.480 5.036 4.556 0.000 0.000 0.335 198 H C -1.263 173.997 175.328 -0.113 0.000 1.019 198 H CA -0.356 55.595 56.048 -0.162 0.000 1.213 198 H CB 2.016 31.580 29.762 -0.330 0.000 1.472 198 H HN 0.619 nan 8.280 nan 0.000 0.508 199 S N 5.817 121.243 115.700 -0.456 0.000 2.420 199 S HA 0.275 4.745 4.470 0.000 0.000 0.313 199 S C -0.683 173.585 174.600 -0.553 0.000 1.079 199 S CA -0.599 57.427 58.200 -0.291 0.000 1.104 199 S CB -0.331 62.803 63.200 -0.111 0.000 0.969 199 S HN 0.366 nan 8.310 nan 0.000 0.471 200 F N 3.206 122.895 119.950 -0.434 0.000 2.443 200 F HA 0.336 4.863 4.527 0.000 0.000 0.353 200 F C 1.417 177.136 175.800 -0.134 0.000 1.101 200 F CA -0.463 57.361 58.000 -0.294 0.000 1.226 200 F CB 0.473 39.390 39.000 -0.139 0.000 1.140 200 F HN 0.486 nan 8.300 nan 0.000 0.557 201 N N 1.274 120.017 118.700 0.071 0.000 2.205 201 N HA 0.049 4.789 4.740 0.000 0.000 0.214 201 N C -0.281 175.268 175.510 0.065 0.000 1.196 201 N CA 0.013 53.093 53.050 0.051 0.000 1.092 201 N CB 0.024 38.525 38.487 0.024 0.000 1.422 201 N HN 0.405 nan 8.380 nan 0.000 0.483 202 N N 2.118 120.849 118.700 0.052 0.000 2.380 202 N HA -0.007 4.733 4.740 0.000 0.000 0.292 202 N C -0.826 174.718 175.510 0.056 0.000 1.302 202 N CA 0.386 53.462 53.050 0.044 0.000 1.007 202 N CB -0.233 38.274 38.487 0.034 0.000 1.408 202 N HN 0.342 nan 8.380 nan 0.000 0.487 203 L N 1.324 122.573 121.223 0.045 0.000 2.438 203 L HA 0.667 5.008 4.340 0.000 0.000 0.270 203 L C -0.074 176.783 176.870 -0.021 0.000 0.972 203 L CA -0.392 54.466 54.840 0.030 0.000 0.831 203 L CB 1.598 43.692 42.059 0.058 0.000 1.273 203 L HN 0.467 nan 8.230 nan 0.000 0.405 204 G N 3.862 112.631 108.800 -0.052 0.000 2.690 204 G HA2 0.650 4.610 3.960 0.000 0.000 0.291 204 G HA3 0.650 4.610 3.960 0.000 0.000 0.291 204 G C -1.511 173.290 174.900 -0.165 0.000 1.403 204 G CA -0.508 44.536 45.100 -0.094 0.000 0.864 204 G HN 0.366 nan 8.290 nan 0.000 0.480 205 I N -0.380 120.027 120.570 -0.272 0.000 2.918 205 I HA 0.471 4.641 4.170 0.000 0.000 0.316 205 I C 0.307 176.230 176.117 -0.323 0.000 1.001 205 I CA -0.546 60.507 61.300 -0.411 0.000 1.142 205 I CB 1.823 39.280 38.000 -0.905 0.000 1.356 205 I HN 0.262 nan 8.210 nan 0.000 0.524 206 Q N 2.274 121.880 119.800 -0.323 0.000 2.337 206 Q HA 0.350 4.690 4.340 0.000 0.000 0.260 206 Q C -1.537 174.228 176.000 -0.391 0.000 0.982 206 Q CA -0.604 55.048 55.803 -0.252 0.000 0.734 206 Q CB 1.953 30.617 28.738 -0.123 0.000 1.272 206 Q HN 0.894 nan 8.270 nan 0.000 0.461 207 C N 1.154 120.084 119.300 -0.617 0.000 2.373 207 C HA 0.637 5.097 4.460 0.000 0.000 0.354 207 C C 0.945 175.577 174.990 -0.598 0.000 1.249 207 C CA -1.067 57.266 59.018 -1.142 0.000 1.784 207 C CB -1.089 26.017 27.740 -1.057 0.000 2.408 207 C HN 0.555 nan 8.230 nan 0.000 0.542 208 V N 2.700 122.577 119.914 -0.061 0.000 2.649 208 V HA 0.529 4.649 4.120 0.000 0.000 0.292 208 V C 0.560 176.774 176.094 0.200 0.000 1.055 208 V CA -0.520 61.857 62.300 0.128 0.000 1.023 208 V CB 0.277 32.209 31.823 0.181 0.000 0.992 208 V HN 0.937 nan 8.190 nan 0.000 0.480 209 R N 2.971 123.617 120.500 0.244 0.000 2.862 209 R HA 0.101 4.441 4.340 0.000 0.000 0.267 209 R C 1.347 177.741 176.300 0.157 0.000 0.995 209 R CA 0.466 56.715 56.100 0.247 0.000 1.140 209 R CB 0.086 30.500 30.300 0.189 0.000 1.031 209 R HN 0.791 nan 8.270 nan 0.000 0.459 210 K N 1.518 121.992 120.400 0.124 0.000 2.057 210 K HA -0.128 4.192 4.320 0.000 0.000 0.206 210 K C 0.807 177.430 176.600 0.039 0.000 1.050 210 K CA 1.343 57.668 56.287 0.064 0.000 0.935 210 K CB 0.003 32.530 32.500 0.045 0.000 0.715 210 K HN 0.324 nan 8.250 nan 0.000 0.439 211 K N 1.059 121.485 120.400 0.044 0.000 2.699 211 K HA -0.099 4.221 4.320 0.000 0.000 0.205 211 K C 0.584 177.203 176.600 0.031 0.000 1.008 211 K CA 0.653 56.958 56.287 0.030 0.000 1.100 211 K CB 0.047 32.563 32.500 0.028 0.000 0.878 211 K HN 0.287 nan 8.250 nan 0.000 0.496 212 E N -0.595 119.627 120.200 0.036 0.000 3.203 212 E HA 0.087 4.437 4.350 0.000 0.000 0.200 212 E C 1.323 177.935 176.600 0.019 0.000 1.089 212 E CA -0.200 56.221 56.400 0.035 0.000 1.430 212 E CB 0.087 29.822 29.700 0.058 0.000 1.328 212 E HN 0.003 nan 8.360 nan 0.000 0.580 213 I N 2.291 122.870 120.570 0.014 0.000 3.938 213 I HA -0.545 3.625 4.170 0.000 0.000 0.148 213 I C 2.205 178.304 176.117 -0.031 0.000 0.715 213 I CA 2.248 63.528 61.300 -0.033 0.000 0.935 213 I CB -0.861 37.095 38.000 -0.073 0.000 0.757 213 I HN 0.238 nan 8.210 nan 0.000 0.267 214 E N 0.552 120.739 120.200 -0.022 0.000 2.021 214 E HA -0.283 4.067 4.350 0.000 0.000 0.200 214 E C 2.266 178.864 176.600 -0.004 0.000 1.015 214 E CA 1.556 57.950 56.400 -0.010 0.000 0.824 214 E CB -0.338 29.357 29.700 -0.008 0.000 0.762 214 E HN 0.665 nan 8.360 nan 0.000 0.454 215 A N 1.499 124.319 122.820 -0.000 0.000 1.948 215 A HA -0.215 4.105 4.320 0.000 0.000 0.220 215 A C 2.408 179.995 177.584 0.004 0.000 1.177 215 A CA 2.013 54.051 52.037 0.002 0.000 0.636 215 A CB -0.822 18.182 19.000 0.007 0.000 0.815 215 A HN 0.329 nan 8.150 nan 0.000 0.449 216 A N -0.494 122.332 122.820 0.010 0.000 2.070 216 A HA -0.037 4.283 4.320 0.000 0.000 0.220 216 A C 1.997 179.586 177.584 0.008 0.000 1.159 216 A CA 1.490 53.537 52.037 0.016 0.000 0.656 216 A CB -0.560 18.458 19.000 0.031 0.000 0.800 216 A HN 0.564 nan 8.150 nan 0.000 0.453 217 I N -1.533 119.036 120.570 -0.001 0.000 2.703 217 I HA -0.080 4.090 4.170 0.000 0.000 0.259 217 I C 2.369 178.475 176.117 -0.018 0.000 1.151 217 I CA 1.066 62.361 61.300 -0.008 0.000 1.470 217 I CB -0.160 37.838 38.000 -0.004 0.000 1.112 217 I HN 0.269 nan 8.210 nan 0.000 0.437 218 E N 1.590 121.782 120.200 -0.014 0.000 2.047 218 E HA -0.214 4.136 4.350 0.000 0.000 0.191 218 E C 2.223 178.814 176.600 -0.015 0.000 0.987 218 E CA 1.251 57.641 56.400 -0.017 0.000 0.799 218 E CB -0.084 29.609 29.700 -0.011 0.000 0.752 218 E HN 0.175 nan 8.360 nan 0.000 0.449 219 R N 0.588 121.083 120.500 -0.008 0.000 2.103 219 R HA -0.227 4.113 4.340 0.000 0.000 0.234 219 R C 2.158 178.451 176.300 -0.011 0.000 1.132 219 R CA 2.329 58.425 56.100 -0.006 0.000 0.925 219 R CB -0.190 30.111 30.300 0.001 0.000 0.842 219 R HN 0.043 nan 8.270 nan 0.000 0.430 220 K N 0.184 120.578 120.400 -0.010 0.000 2.044 220 K HA -0.176 4.144 4.320 0.000 0.000 0.210 220 K C 2.192 178.776 176.600 -0.028 0.000 1.049 220 K CA 2.021 58.298 56.287 -0.017 0.000 0.927 220 K CB -0.314 32.179 32.500 -0.013 0.000 0.713 220 K HN 0.270 nan 8.250 nan 0.000 0.443 221 I N 1.619 122.169 120.570 -0.032 0.000 2.068 221 I HA -0.426 3.744 4.170 0.000 0.000 0.238 221 I C 2.576 178.673 176.117 -0.033 0.000 1.046 221 I CA 1.671 62.947 61.300 -0.040 0.000 1.306 221 I CB -0.514 37.461 38.000 -0.042 0.000 1.023 221 I HN 0.303 nan 8.210 nan 0.000 0.399 222 Q N 0.039 119.823 119.800 -0.026 0.000 2.082 222 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 222 Q C 1.859 177.846 176.000 -0.023 0.000 1.002 222 Q CA 1.670 57.459 55.803 -0.022 0.000 0.868 222 Q CB -0.523 28.205 28.738 -0.016 0.000 0.931 222 Q HN 0.350 nan 8.270 nan 0.000 0.414 223 L N 0.986 122.196 121.223 -0.022 0.000 2.798 223 L HA 0.140 4.480 4.340 0.000 0.000 0.254 223 L C 0.280 177.132 176.870 -0.030 0.000 1.176 223 L CA 1.040 55.866 54.840 -0.023 0.000 0.991 223 L CB -0.965 41.082 42.059 -0.020 0.000 1.225 223 L HN 0.334 nan 8.230 nan 0.000 0.420 224 G N 1.480 110.260 108.800 -0.034 0.000 2.352 224 G HA2 -0.281 3.680 3.960 0.000 0.000 0.283 224 G HA3 -0.281 3.680 3.960 0.000 0.000 0.283 224 G C 0.013 174.883 174.900 -0.050 0.000 0.946 224 G CA 0.675 45.751 45.100 -0.041 0.000 1.317 224 G HN 0.455 nan 8.290 nan 0.000 0.478 225 I N 1.047 121.586 120.570 -0.053 0.000 2.466 225 I HA 0.437 4.607 4.170 0.000 0.000 0.279 225 I C -0.564 175.510 176.117 -0.071 0.000 1.033 225 I CA -0.604 60.659 61.300 -0.060 0.000 1.123 225 I CB 2.054 40.026 38.000 -0.046 0.000 1.237 225 I HN 0.182 nan 8.210 nan 0.000 0.460 226 D N 8.037 128.381 120.400 -0.093 0.000 2.484 226 D HA 0.132 4.772 4.640 0.000 0.000 0.223 226 D C -2.350 173.855 176.300 -0.158 0.000 1.350 226 D CA -0.956 52.983 54.000 -0.102 0.000 0.940 226 D CB 1.645 42.391 40.800 -0.090 0.000 1.525 226 D HN 0.065 nan 8.370 nan 0.000 0.504 227 P HA -0.022 nan 4.420 nan 0.000 0.238 227 P C -0.146 176.606 177.300 -0.914 0.000 1.175 227 P CA 1.143 63.911 63.100 -0.554 0.000 0.757 227 P CB -0.182 31.137 31.700 -0.636 0.000 0.839 228 Y N -4.466 115.773 120.300 -0.103 0.000 2.861 228 Y HA 0.181 4.731 4.550 0.000 0.000 0.284 228 Y C 0.133 175.957 175.900 -0.127 0.000 1.006 228 Y CA -0.847 57.184 58.100 -0.116 0.000 1.245 228 Y CB -0.900 37.467 38.460 -0.155 0.000 1.415 228 Y HN -0.269 nan 8.280 nan 0.000 0.586 229 N N 1.706 120.394 118.700 -0.020 0.000 2.607 229 N HA -0.096 4.644 4.740 0.000 0.000 0.285 229 N C -0.158 175.309 175.510 -0.073 0.000 1.151 229 N CA 0.936 53.955 53.050 -0.053 0.000 0.749 229 N CB -0.622 37.838 38.487 -0.044 0.000 0.923 229 N HN 0.502 nan 8.380 nan 0.000 0.552 230 A N 0.089 122.835 122.820 -0.124 0.000 2.843 230 A HA 0.577 4.897 4.320 0.000 0.000 0.248 230 A C 0.843 178.291 177.584 -0.227 0.000 0.904 230 A CA -0.032 51.893 52.037 -0.186 0.000 1.091 230 A CB 0.037 18.865 19.000 -0.287 0.000 1.208 230 A HN 0.555 nan 8.150 nan 0.000 0.476 231 G N 0.493 109.188 108.800 -0.174 0.000 2.389 231 G HA2 0.404 4.364 3.960 0.000 0.000 0.287 231 G HA3 0.404 4.364 3.960 0.000 0.000 0.287 231 G C 0.122 174.937 174.900 -0.141 0.000 1.126 231 G CA 0.513 45.504 45.100 -0.181 0.000 1.073 231 G HN 0.600 nan 8.290 nan 0.000 0.429 232 S N 3.706 119.303 115.700 -0.173 0.000 2.532 232 S HA 0.511 4.981 4.470 0.000 0.000 0.256 232 S C -0.112 174.420 174.600 -0.113 0.000 1.298 232 S CA -0.889 57.253 58.200 -0.096 0.000 1.166 232 S CB -0.153 63.027 63.200 -0.033 0.000 1.022 232 S HN 0.335 nan 8.310 nan 0.000 0.480 233 L N 3.549 124.735 121.223 -0.060 0.000 2.334 233 L HA 0.634 4.974 4.340 0.000 0.000 0.272 233 L C 0.355 177.220 176.870 -0.010 0.000 1.020 233 L CA -0.491 54.324 54.840 -0.041 0.000 0.812 233 L CB 0.610 42.652 42.059 -0.029 0.000 1.264 233 L HN 0.725 nan 8.230 nan 0.000 0.439 234 K N 2.273 122.671 120.400 -0.004 0.000 5.946 234 K HA -0.229 4.091 4.320 0.000 0.000 0.541 234 K C 0.082 176.713 176.600 0.052 0.000 1.298 234 K CA 0.805 57.103 56.287 0.018 0.000 1.487 234 K CB -0.838 31.671 32.500 0.015 0.000 1.783 234 K HN 1.025 nan 8.250 nan 0.000 0.380 235 N N -0.124 118.620 118.700 0.074 0.000 2.562 235 N HA -0.152 4.588 4.740 0.000 0.000 0.322 235 N C -1.440 174.183 175.510 0.188 0.000 0.938 235 N CA 0.065 53.202 53.050 0.145 0.000 1.960 235 N CB 0.169 38.803 38.487 0.244 0.000 1.708 235 N HN 0.564 nan 8.380 nan 0.000 1.608 236 H N 1.624 120.719 119.070 0.042 0.000 2.638 236 H HA 0.544 5.100 4.556 0.000 0.000 0.317 236 H C -0.092 175.284 175.328 0.080 0.000 1.006 236 H CA -0.275 55.804 56.048 0.052 0.000 1.222 236 H CB 2.130 31.928 29.762 0.059 0.000 1.419 236 H HN 0.454 nan 8.280 nan 0.000 0.489 237 Q N 1.543 121.339 119.800 -0.008 0.000 2.991 237 Q HA 0.181 4.521 4.340 0.000 0.000 0.226 237 Q C -0.480 175.451 176.000 -0.114 0.000 1.132 237 Q CA 0.049 55.814 55.803 -0.064 0.000 0.378 237 Q CB 0.505 29.208 28.738 -0.059 0.000 5.333 237 Q HN 0.668 nan 8.270 nan 0.000 0.348 238 E N 0.437 120.552 120.200 -0.141 0.000 2.937 238 E HA -0.104 4.246 4.350 0.000 0.000 0.152 238 E C -1.537 174.846 176.600 -0.362 0.000 1.769 238 E CA 0.702 56.996 56.400 -0.177 0.000 0.688 238 E CB -1.325 28.319 29.700 -0.094 0.000 1.091 238 E HN 0.322 nan 8.360 nan 0.000 0.362 239 V N 0.903 120.539 119.914 -0.463 0.000 2.394 239 V HA 0.455 4.575 4.120 0.000 0.000 0.282 239 V C 0.545 176.370 176.094 -0.448 0.000 1.031 239 V CA -0.869 60.972 62.300 -0.766 0.000 0.881 239 V CB 1.816 33.096 31.823 -0.904 0.000 0.982 239 V HN 0.232 nan 8.190 nan 0.000 0.451 240 D N 5.140 125.311 120.400 -0.382 0.000 2.482 240 D HA 0.073 4.713 4.640 0.000 0.000 0.244 240 D C 0.744 177.026 176.300 -0.030 0.000 1.242 240 D CA 0.310 54.221 54.000 -0.147 0.000 1.097 240 D CB 1.091 41.843 40.800 -0.080 0.000 1.109 240 D HN 0.592 nan 8.370 nan 0.000 0.510 241 M N 1.234 120.815 119.600 -0.031 0.000 2.748 241 M HA -0.064 4.416 4.480 0.000 0.000 0.241 241 M C 0.809 177.187 176.300 0.131 0.000 1.080 241 M CA 0.806 56.167 55.300 0.102 0.000 1.068 241 M CB -0.413 32.241 32.600 0.090 0.000 1.536 241 M HN 0.207 nan 8.290 nan 0.000 0.540 242 N N -2.400 116.308 118.700 0.013 0.000 2.257 242 N HA 0.188 4.928 4.740 0.000 0.000 0.200 242 N C -0.447 174.998 175.510 -0.108 0.000 1.163 242 N CA -0.290 52.676 53.050 -0.140 0.000 0.891 242 N CB 1.672 40.115 38.487 -0.073 0.000 1.067 242 N HN 0.121 nan 8.380 nan 0.000 0.497 243 V N 1.252 121.179 119.914 0.022 0.000 3.007 243 V HA 0.712 4.832 4.120 0.000 0.000 0.311 243 V C -1.444 174.603 176.094 -0.079 0.000 1.120 243 V CA -0.645 61.614 62.300 -0.068 0.000 0.980 243 V CB 2.079 33.762 31.823 -0.234 0.000 1.033 243 V HN -0.097 nan 8.190 nan 0.000 0.429 244 V N 3.237 123.073 119.914 -0.129 0.000 3.216 244 V HA 0.741 4.862 4.120 0.000 0.000 0.302 244 V C -1.111 174.921 176.094 -0.103 0.000 1.286 244 V CA -1.138 61.063 62.300 -0.164 0.000 1.048 244 V CB 2.243 33.869 31.823 -0.328 0.000 1.081 244 V HN 0.923 nan 8.190 nan 0.000 0.442 245 R N 1.961 122.448 120.500 -0.022 0.000 2.494 245 R HA 0.623 4.963 4.340 0.000 0.000 0.305 245 R C -1.069 175.237 176.300 0.010 0.000 0.959 245 R CA -0.773 55.345 56.100 0.029 0.000 0.864 245 R CB 2.178 32.560 30.300 0.136 0.000 1.159 245 R HN 0.792 nan 8.270 nan 0.000 0.446 246 I N 4.471 125.019 120.570 -0.036 0.000 2.291 246 I HA 0.104 4.275 4.170 0.000 0.000 0.290 246 I C -0.066 175.915 176.117 -0.226 0.000 1.050 246 I CA -0.355 60.835 61.300 -0.183 0.000 1.245 246 I CB 0.401 38.219 38.000 -0.302 0.000 1.405 246 I HN 0.720 nan 8.210 nan 0.000 0.478 247 C N 8.141 127.345 119.300 -0.161 0.000 2.652 247 C HA 0.381 4.841 4.460 0.000 0.000 0.412 247 C C -0.287 174.515 174.990 -0.312 0.000 1.294 247 C CA -0.156 58.830 59.018 -0.052 0.000 2.127 247 C CB -0.394 27.364 27.740 0.029 0.000 2.691 247 C HN 0.612 nan 8.230 nan 0.000 0.615 248 F N 3.396 123.345 119.950 -0.002 0.000 2.460 248 F HA 0.418 4.945 4.527 0.000 0.000 0.341 248 F C 0.224 176.005 175.800 -0.033 0.000 1.130 248 F CA -0.260 57.733 58.000 -0.012 0.000 0.962 248 F CB 1.262 40.265 39.000 0.005 0.000 1.171 248 F HN 0.546 nan 8.300 nan 0.000 0.436 249 Q N 2.987 122.831 119.800 0.073 0.000 2.381 249 Q HA 0.707 5.047 4.340 0.000 0.000 0.263 249 Q C -0.762 175.250 176.000 0.020 0.000 1.030 249 Q CA -0.836 54.970 55.803 0.004 0.000 0.772 249 Q CB 2.165 30.853 28.738 -0.082 0.000 1.232 249 Q HN 0.672 nan 8.270 nan 0.000 0.476 250 A N 2.232 125.065 122.820 0.022 0.000 2.253 250 A HA 0.524 4.844 4.320 0.000 0.000 0.316 250 A C -0.294 177.249 177.584 -0.069 0.000 1.327 250 A CA -0.544 51.491 52.037 -0.003 0.000 0.917 250 A CB 0.709 19.715 19.000 0.010 0.000 1.162 250 A HN 0.559 nan 8.150 nan 0.000 0.535 251 S N 1.592 117.243 115.700 -0.081 0.000 2.475 251 S HA 0.593 5.063 4.470 0.000 0.000 0.281 251 S C 0.246 174.761 174.600 -0.142 0.000 1.198 251 S CA -0.009 58.114 58.200 -0.128 0.000 1.063 251 S CB 0.325 63.468 63.200 -0.094 0.000 0.972 251 S HN 0.827 nan 8.310 nan 0.000 0.486 252 Y N 1.553 121.709 120.300 -0.239 0.000 2.408 252 Y HA 0.852 5.402 4.550 0.000 0.000 0.324 252 Y C 0.350 176.210 175.900 -0.066 0.000 1.302 252 Y CA -1.494 56.505 58.100 -0.167 0.000 1.384 252 Y CB 0.453 38.770 38.460 -0.238 0.000 1.367 252 Y HN 0.728 nan 8.280 nan 0.000 0.525 253 R N 2.001 122.511 120.500 0.016 0.000 2.542 253 R HA 0.303 4.643 4.340 0.000 0.000 0.284 253 R C -1.906 174.437 176.300 0.071 0.000 1.167 253 R CA -0.261 55.865 56.100 0.044 0.000 1.000 253 R CB 1.026 31.332 30.300 0.010 0.000 1.229 253 R HN 1.065 nan 8.270 nan 0.000 0.416 254 D N 2.620 123.079 120.400 0.098 0.000 2.392 254 D HA 0.174 4.814 4.640 0.000 0.000 0.246 254 D C 0.004 176.344 176.300 0.066 0.000 1.013 254 D CA -0.544 53.508 54.000 0.088 0.000 0.993 254 D CB 1.321 42.184 40.800 0.105 0.000 1.219 254 D HN 0.630 nan 8.370 nan 0.000 0.538 255 Q N -0.564 119.268 119.800 0.052 0.000 2.062 255 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 255 Q C 0.944 176.968 176.000 0.040 0.000 0.996 255 Q CA 1.339 57.165 55.803 0.039 0.000 0.859 255 Q CB -0.102 28.654 28.738 0.030 0.000 0.920 255 Q HN 0.476 nan 8.270 nan 0.000 0.415 256 Q N -0.443 119.383 119.800 0.044 0.000 2.697 256 Q HA 0.079 4.419 4.340 0.000 0.000 0.196 256 Q C 0.540 176.585 176.000 0.074 0.000 1.121 256 Q CA 0.704 56.535 55.803 0.046 0.000 1.151 256 Q CB 0.085 28.841 28.738 0.030 0.000 1.250 256 Q HN 0.370 nan 8.270 nan 0.000 0.658 257 G N 0.283 109.133 108.800 0.083 0.000 3.943 257 G HA2 0.113 4.073 3.960 0.000 0.000 0.275 257 G HA3 0.113 4.073 3.960 0.000 0.000 0.275 257 G C -0.195 174.803 174.900 0.164 0.000 1.234 257 G CA 0.026 45.182 45.100 0.093 0.000 1.522 257 G HN 0.439 nan 8.290 nan 0.000 0.636 258 H N 0.857 119.947 119.070 0.034 0.000 2.534 258 H HA 0.229 4.785 4.556 0.000 0.000 0.250 258 H C 0.897 176.286 175.328 0.101 0.000 1.256 258 H CA -0.821 55.253 56.048 0.044 0.000 1.000 258 H CB -0.004 29.767 29.762 0.014 0.000 1.801 258 H HN 0.298 nan 8.280 nan 0.000 0.569 259 L N 0.410 121.682 121.223 0.082 0.000 2.451 259 L HA 0.248 4.588 4.340 0.000 0.000 0.272 259 L C 0.464 177.359 176.870 0.042 0.000 1.258 259 L CA -0.618 54.270 54.840 0.081 0.000 1.132 259 L CB -0.479 41.596 42.059 0.027 0.000 1.361 259 L HN 0.280 nan 8.230 nan 0.000 0.438 260 H N 3.292 122.303 119.070 -0.097 0.000 2.581 260 H HA 0.526 5.082 4.556 0.000 0.000 0.369 260 H C -0.454 174.843 175.328 -0.052 0.000 1.351 260 H CA -1.009 54.977 56.048 -0.104 0.000 1.434 260 H CB 0.578 30.281 29.762 -0.097 0.000 1.558 260 H HN 0.778 nan 8.280 nan 0.000 0.608 261 R N 1.119 121.522 120.500 -0.161 0.000 2.561 261 R HA 0.465 4.805 4.340 0.000 0.000 0.297 261 R C -0.299 175.937 176.300 -0.107 0.000 0.969 261 R CA -0.829 55.156 56.100 -0.193 0.000 0.879 261 R CB 1.537 31.777 30.300 -0.101 0.000 1.178 261 R HN 0.487 nan 8.270 nan 0.000 0.445 262 M N 1.293 120.825 119.600 -0.113 0.000 1.703 262 M HA 0.131 4.611 4.480 0.000 0.000 0.141 262 M C -0.401 175.915 176.300 0.026 0.000 1.136 262 M CA 0.565 55.867 55.300 0.003 0.000 0.771 262 M CB 0.267 32.879 32.600 0.019 0.000 0.942 262 M HN 0.641 nan 8.290 nan 0.000 0.416 263 D N -0.022 120.418 120.400 0.066 0.000 2.198 263 D HA 0.392 5.032 4.640 0.000 0.000 0.247 263 D C -2.426 173.923 176.300 0.081 0.000 1.010 263 D CA -0.993 53.049 54.000 0.071 0.000 0.880 263 D CB 0.930 41.785 40.800 0.090 0.000 1.209 263 D HN 0.126 nan 8.370 nan 0.000 0.451 264 P HA 0.176 nan 4.420 nan 0.000 0.268 264 P C -0.847 176.553 177.300 0.167 0.000 1.208 264 P CA -0.128 63.030 63.100 0.096 0.000 0.777 264 P CB 0.547 32.277 31.700 0.049 0.000 0.875 265 I N 2.437 123.142 120.570 0.225 0.000 2.498 265 I HA 0.270 4.440 4.170 0.000 0.000 0.290 265 I C -0.594 175.730 176.117 0.345 0.000 1.032 265 I CA -0.458 60.979 61.300 0.227 0.000 1.073 265 I CB 1.326 39.393 38.000 0.112 0.000 1.251 265 I HN 0.095 nan 8.210 nan 0.000 0.426 266 L N 4.222 125.592 121.223 0.245 0.000 2.334 266 L HA 0.605 4.945 4.340 0.000 0.000 0.272 266 L C 0.423 177.431 176.870 0.229 0.000 1.020 266 L CA -0.436 54.556 54.840 0.254 0.000 0.812 266 L CB 1.803 43.983 42.059 0.200 0.000 1.264 266 L HN 0.740 nan 8.230 nan 0.000 0.439 267 S N 0.566 116.404 115.700 0.231 0.000 2.687 267 S HA 0.372 4.842 4.470 0.000 0.000 0.283 267 S C -0.155 174.501 174.600 0.094 0.000 1.170 267 S CA -0.697 57.605 58.200 0.171 0.000 1.008 267 S CB 1.809 65.124 63.200 0.193 0.000 1.026 267 S HN 0.468 nan 8.310 nan 0.000 0.541 268 E N 2.457 122.695 120.200 0.063 0.000 2.081 268 E HA 0.325 4.675 4.350 0.000 0.000 0.270 268 E C -2.397 174.202 176.600 -0.001 0.000 1.180 268 E CA -1.794 54.632 56.400 0.044 0.000 0.926 268 E CB -0.439 29.288 29.700 0.045 0.000 1.035 268 E HN 0.408 nan 8.360 nan 0.000 0.418 269 P HA -0.231 nan 4.420 nan 0.000 0.266 269 P C -1.066 176.029 177.300 -0.342 0.000 1.126 269 P CA 0.563 63.530 63.100 -0.223 0.000 0.751 269 P CB 0.299 31.828 31.700 -0.286 0.000 0.719 270 V N 4.953 124.668 119.914 -0.331 0.000 2.435 270 V HA 0.336 4.456 4.120 0.000 0.000 0.290 270 V C -0.257 175.680 176.094 -0.261 0.000 1.030 270 V CA -0.304 61.885 62.300 -0.185 0.000 0.881 270 V CB 0.850 32.666 31.823 -0.011 0.000 0.983 270 V HN 0.352 nan 8.190 nan 0.000 0.445 271 Y N 1.521 121.871 120.300 0.083 0.000 2.352 271 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 271 Y C 0.350 176.169 175.900 -0.134 0.000 0.992 271 Y CA -0.803 57.276 58.100 -0.035 0.000 1.100 271 Y CB 1.460 39.892 38.460 -0.047 0.000 1.192 271 Y HN 0.640 nan 8.280 nan 0.000 0.458 272 D N 2.591 122.760 120.400 -0.384 0.000 2.414 272 D HA -0.026 4.614 4.640 0.000 0.000 0.242 272 D C 0.893 177.065 176.300 -0.212 0.000 1.129 272 D CA 0.176 53.795 54.000 -0.635 0.000 0.885 272 D CB 1.212 41.223 40.800 -1.315 0.000 1.198 272 D HN 0.666 nan 8.370 nan 0.000 0.437 273 K N 3.177 123.519 120.400 -0.097 0.000 2.167 273 K HA -0.102 4.218 4.320 0.000 0.000 0.203 273 K C 1.640 178.208 176.600 -0.053 0.000 1.052 273 K CA 0.730 56.993 56.287 -0.039 0.000 0.956 273 K CB 0.032 32.537 32.500 0.008 0.000 0.735 273 K HN 0.451 nan 8.250 nan 0.000 0.451 274 K N 0.375 120.735 120.400 -0.067 0.000 2.442 274 K HA -0.017 4.303 4.320 0.000 0.000 0.198 274 K C 0.459 177.029 176.600 -0.052 0.000 1.042 274 K CA 0.651 56.915 56.287 -0.038 0.000 0.958 274 K CB 0.061 32.561 32.500 0.000 0.000 0.766 274 K HN -0.076 nan 8.250 nan 0.000 0.474 275 S N 0.906 116.551 115.700 -0.092 0.000 2.430 275 S HA 0.039 4.509 4.470 0.000 0.000 0.289 275 S C 0.948 175.509 174.600 -0.065 0.000 1.143 275 S CA -0.507 57.646 58.200 -0.079 0.000 1.067 275 S CB 1.252 64.388 63.200 -0.107 0.000 0.964 275 S HN 0.355 nan 8.310 nan 0.000 0.485 276 T N 3.918 118.442 114.554 -0.049 0.000 2.737 276 T HA -0.192 4.159 4.350 0.000 0.000 0.269 276 T C 1.906 176.571 174.700 -0.058 0.000 1.040 276 T CA 2.187 64.259 62.100 -0.047 0.000 1.142 276 T CB -0.587 68.258 68.868 -0.038 0.000 0.861 276 T HN 0.797 nan 8.240 nan 0.000 0.456 277 N N -0.405 118.257 118.700 -0.063 0.000 2.244 277 N HA -0.082 4.658 4.740 0.000 0.000 0.183 277 N C 1.706 177.153 175.510 -0.104 0.000 1.016 277 N CA 1.929 54.935 53.050 -0.074 0.000 0.866 277 N CB -0.445 38.003 38.487 -0.065 0.000 0.980 277 N HN 0.448 nan 8.380 nan 0.000 0.430 278 T N -0.080 114.406 114.554 -0.113 0.000 3.040 278 T HA 0.155 4.506 4.350 0.000 0.000 0.266 278 T C 0.559 175.176 174.700 -0.138 0.000 1.005 278 T CA 0.056 62.052 62.100 -0.172 0.000 0.906 278 T CB -0.257 68.514 68.868 -0.160 0.000 1.082 278 T HN 0.411 nan 8.240 nan 0.000 0.531 279 S N 0.637 116.282 115.700 -0.092 0.000 2.650 279 S HA 0.227 4.697 4.470 0.000 0.000 0.251 279 S C 0.230 174.795 174.600 -0.060 0.000 1.325 279 S CA -0.601 57.562 58.200 -0.062 0.000 0.967 279 S CB 0.315 63.487 63.200 -0.047 0.000 1.000 279 S HN 0.560 nan 8.310 nan 0.000 0.584 280 E N -0.339 119.841 120.200 -0.034 0.000 2.175 280 E HA 0.408 4.758 4.350 0.000 0.000 0.278 280 E C -0.824 175.761 176.600 -0.025 0.000 0.969 280 E CA -0.619 55.764 56.400 -0.028 0.000 0.796 280 E CB 0.654 30.349 29.700 -0.009 0.000 1.104 280 E HN 0.551 nan 8.360 nan 0.000 0.395 281 L N 3.989 125.196 121.223 -0.026 0.000 2.417 281 L HA 0.435 4.775 4.340 0.000 0.000 0.268 281 L C 0.552 177.416 176.870 -0.010 0.000 1.158 281 L CA -0.226 54.602 54.840 -0.020 0.000 0.819 281 L CB 0.521 42.570 42.059 -0.018 0.000 1.112 281 L HN 0.473 nan 8.230 nan 0.000 0.458 282 R N 3.293 123.786 120.500 -0.011 0.000 2.725 282 R HA 0.346 4.686 4.340 0.000 0.000 0.276 282 R C -1.434 174.860 176.300 -0.009 0.000 1.189 282 R CA -0.418 55.678 56.100 -0.006 0.000 1.083 282 R CB 1.159 31.458 30.300 -0.002 0.000 1.262 282 R HN 0.580 nan 8.270 nan 0.000 0.415 283 I N 2.732 123.296 120.570 -0.010 0.000 2.823 283 I HA 0.117 4.287 4.170 0.000 0.000 0.290 283 I C 1.015 177.133 176.117 0.002 0.000 1.091 283 I CA -0.244 61.047 61.300 -0.015 0.000 1.365 283 I CB 1.071 39.057 38.000 -0.025 0.000 1.427 283 I HN 0.654 nan 8.210 nan 0.000 0.583 284 C N 2.943 122.248 119.300 0.008 0.000 3.724 284 C HA 0.413 4.873 4.460 0.000 0.000 0.327 284 C C 0.689 175.693 174.990 0.024 0.000 1.490 284 C CA -0.211 58.817 59.018 0.017 0.000 1.825 284 C CB -0.450 27.301 27.740 0.017 0.000 2.613 284 C HN 0.774 nan 8.230 nan 0.000 0.692 285 R N -0.234 120.282 120.500 0.028 0.000 3.176 285 R HA 0.475 4.815 4.340 0.000 0.000 0.284 285 R C -2.285 174.043 176.300 0.047 0.000 0.985 285 R CA -0.394 55.728 56.100 0.037 0.000 0.853 285 R CB 0.599 30.923 30.300 0.040 0.000 1.309 285 R HN 0.174 nan 8.270 nan 0.000 0.528 286 I N 1.012 121.612 120.570 0.050 0.000 3.006 286 I HA 0.197 4.368 4.170 0.000 0.000 0.306 286 I C 0.453 176.594 176.117 0.040 0.000 1.250 286 I CA -0.930 60.405 61.300 0.059 0.000 0.996 286 I CB 2.287 40.310 38.000 0.040 0.000 1.261 286 I HN 0.629 nan 8.210 nan 0.000 0.442 287 N N 2.203 120.920 118.700 0.029 0.000 2.005 287 N HA -0.124 4.616 4.740 0.000 0.000 0.191 287 N C -0.159 175.350 175.510 -0.001 0.000 1.095 287 N CA 1.745 54.788 53.050 -0.010 0.000 0.899 287 N CB -0.027 38.421 38.487 -0.065 0.000 1.062 287 N HN 0.432 nan 8.380 nan 0.000 0.449 288 K N 0.159 120.559 120.400 -0.000 0.000 2.139 288 K HA 0.185 4.506 4.320 0.000 0.000 0.243 288 K C 0.677 177.357 176.600 0.133 0.000 0.983 288 K CA -0.480 55.844 56.287 0.062 0.000 0.890 288 K CB 1.161 33.706 32.500 0.075 0.000 1.090 288 K HN 0.288 nan 8.250 nan 0.000 0.445 289 E N -0.341 119.984 120.200 0.208 0.000 2.415 289 E HA 0.015 4.365 4.350 0.000 0.000 0.197 289 E C -0.490 176.414 176.600 0.507 0.000 1.007 289 E CA 0.064 56.671 56.400 0.345 0.000 0.890 289 E CB 0.366 30.197 29.700 0.219 0.000 0.891 289 E HN 0.385 nan 8.360 nan 0.000 0.496 290 S N -0.119 115.782 115.700 0.334 0.000 2.502 290 S HA 0.784 5.254 4.470 0.000 0.000 0.304 290 S C -0.012 174.658 174.600 0.116 0.000 1.097 290 S CA -0.363 57.921 58.200 0.140 0.000 1.045 290 S CB 2.056 65.287 63.200 0.051 0.000 1.019 290 S HN 0.271 nan 8.310 nan 0.000 0.481 291 G N 1.910 110.606 108.800 -0.173 0.000 2.719 291 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 291 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 291 G C -3.477 171.197 174.900 -0.376 0.000 1.433 291 G CA -1.806 43.191 45.100 -0.172 0.000 1.034 291 G HN 0.484 nan 8.290 nan 0.000 0.517 292 P HA 0.069 nan 4.420 nan 0.000 0.265 292 P C 1.561 178.690 177.300 -0.285 0.000 1.187 292 P CA -0.282 62.699 63.100 -0.199 0.000 0.766 292 P CB 0.617 32.247 31.700 -0.117 0.000 0.820 293 C N 0.259 119.462 119.300 -0.161 0.000 2.443 293 C HA -0.079 4.381 4.460 0.000 0.000 0.290 293 C C 2.345 177.341 174.990 0.010 0.000 1.476 293 C CA 0.917 59.951 59.018 0.026 0.000 1.772 293 C CB -2.193 25.596 27.740 0.082 0.000 1.714 293 C HN 0.589 nan 8.230 nan 0.000 0.562 294 T N -0.089 114.431 114.554 -0.057 0.000 2.977 294 T HA 0.302 4.652 4.350 0.000 0.000 0.271 294 T C 1.342 176.029 174.700 -0.022 0.000 1.105 294 T CA 2.153 64.233 62.100 -0.033 0.000 1.116 294 T CB -0.976 67.861 68.868 -0.051 0.000 0.878 294 T HN 1.559 nan 8.240 nan 0.000 0.509 295 G N -0.173 108.586 108.800 -0.067 0.000 2.569 295 G HA2 0.038 3.998 3.960 0.000 0.000 0.259 295 G HA3 0.038 3.998 3.960 0.000 0.000 0.259 295 G C 1.114 175.999 174.900 -0.025 0.000 1.263 295 G CA 0.167 45.240 45.100 -0.045 0.000 0.928 295 G HN 1.496 nan 8.290 nan 0.000 0.572 296 G N -0.766 108.043 108.800 0.015 0.000 2.238 296 G HA2 -0.311 3.649 3.960 0.000 0.000 0.270 296 G HA3 -0.311 3.649 3.960 0.000 0.000 0.270 296 G C 0.516 175.411 174.900 -0.009 0.000 0.977 296 G CA 1.984 47.094 45.100 0.016 0.000 0.639 296 G HN 1.583 nan 8.290 nan 0.000 0.544 297 E N 1.008 121.189 120.200 -0.032 0.000 2.344 297 E HA 0.335 4.686 4.350 0.000 0.000 0.270 297 E C 0.250 176.797 176.600 -0.090 0.000 1.021 297 E CA -0.319 56.049 56.400 -0.054 0.000 0.887 297 E CB 0.268 29.938 29.700 -0.051 0.000 0.997 297 E HN 0.435 nan 8.360 nan 0.000 0.429 298 E N 5.327 125.459 120.200 -0.114 0.000 2.200 298 E HA 0.188 4.538 4.350 0.000 0.000 0.283 298 E C -1.020 175.412 176.600 -0.280 0.000 1.015 298 E CA -0.596 55.694 56.400 -0.182 0.000 0.819 298 E CB 0.631 30.276 29.700 -0.092 0.000 1.081 298 E HN 0.367 nan 8.360 nan 0.000 0.397 299 L N 4.603 125.486 121.223 -0.567 0.000 2.370 299 L HA 0.408 4.748 4.340 0.000 0.000 0.266 299 L C -0.393 176.224 176.870 -0.421 0.000 1.002 299 L CA -0.740 53.770 54.840 -0.549 0.000 0.818 299 L CB 1.322 42.990 42.059 -0.650 0.000 1.325 299 L HN 0.716 nan 8.230 nan 0.000 0.418 300 Y N 2.063 122.190 120.300 -0.288 0.000 2.496 300 Y HA 0.706 5.256 4.550 0.000 0.000 0.325 300 Y C 0.182 176.126 175.900 0.074 0.000 1.271 300 Y CA -0.942 57.098 58.100 -0.100 0.000 1.368 300 Y CB 2.407 40.827 38.460 -0.068 0.000 1.415 300 Y HN 0.411 nan 8.280 nan 0.000 0.527 301 L N 1.168 122.517 121.223 0.211 0.000 2.765 301 L HA 0.317 4.657 4.340 0.000 0.000 0.254 301 L C -2.402 174.507 176.870 0.065 0.000 0.939 301 L CA -0.718 54.212 54.840 0.151 0.000 0.949 301 L CB 1.330 43.506 42.059 0.195 0.000 1.521 301 L HN 0.440 nan 8.230 nan 0.000 0.434 302 L N 3.769 125.021 121.223 0.049 0.000 2.330 302 L HA 0.887 5.227 4.340 0.000 0.000 0.271 302 L C 0.111 176.989 176.870 0.014 0.000 1.013 302 L CA -0.062 54.797 54.840 0.033 0.000 0.816 302 L CB 1.606 43.690 42.059 0.040 0.000 1.287 302 L HN 0.925 nan 8.230 nan 0.000 0.435 303 C N -1.929 117.377 119.300 0.011 0.000 3.213 303 C HA 0.754 5.214 4.460 0.000 0.000 0.378 303 C C -1.130 173.861 174.990 0.001 0.000 2.095 303 C CA -0.909 58.108 59.018 -0.002 0.000 1.161 303 C CB 1.320 29.049 27.740 -0.019 0.000 2.466 303 C HN 0.753 nan 8.230 nan 0.000 0.426 304 D N 0.384 120.780 120.400 -0.006 0.000 2.228 304 D HA 0.430 5.070 4.640 0.000 0.000 0.247 304 D C -0.858 175.435 176.300 -0.011 0.000 0.995 304 D CA -0.392 53.604 54.000 -0.006 0.000 0.903 304 D CB 0.804 41.599 40.800 -0.008 0.000 1.205 304 D HN 0.493 nan 8.370 nan 0.000 0.459 305 K N 0.635 121.027 120.400 -0.013 0.000 2.401 305 K HA 0.075 4.395 4.320 0.000 0.000 0.267 305 K C -0.562 176.024 176.600 -0.024 0.000 1.140 305 K CA 0.330 56.606 56.287 -0.019 0.000 1.199 305 K CB 0.017 32.504 32.500 -0.021 0.000 0.822 305 K HN 0.163 nan 8.250 nan 0.000 0.488 306 V N 3.124 123.024 119.914 -0.023 0.000 3.001 306 V HA 0.153 4.273 4.120 0.000 0.000 0.314 306 V C -1.002 175.076 176.094 -0.026 0.000 1.099 306 V CA -0.822 61.463 62.300 -0.026 0.000 0.989 306 V CB 2.160 33.971 31.823 -0.019 0.000 1.040 306 V HN 0.693 nan 8.190 nan 0.000 0.434 307 Q N 4.309 124.090 119.800 -0.032 0.000 2.406 307 Q HA 0.214 4.554 4.340 0.000 0.000 0.242 307 Q C 0.944 176.922 176.000 -0.037 0.000 1.036 307 Q CA -0.325 55.456 55.803 -0.036 0.000 0.904 307 Q CB 1.151 29.863 28.738 -0.043 0.000 1.244 307 Q HN 0.851 nan 8.270 nan 0.000 0.478 308 K N 1.847 122.227 120.400 -0.033 0.000 2.066 308 K HA -0.290 4.030 4.320 0.000 0.000 0.221 308 K C 0.873 177.427 176.600 -0.077 0.000 1.056 308 K CA 2.347 58.609 56.287 -0.041 0.000 0.950 308 K CB -0.315 32.160 32.500 -0.041 0.000 0.726 308 K HN 0.441 nan 8.250 nan 0.000 0.456 309 E N 1.489 121.646 120.200 -0.071 0.000 2.428 309 E HA -0.017 4.333 4.350 0.000 0.000 0.199 309 E C -0.761 175.794 176.600 -0.075 0.000 1.172 309 E CA 0.959 57.312 56.400 -0.078 0.000 0.941 309 E CB -0.222 29.441 29.700 -0.062 0.000 1.001 309 E HN 0.572 nan 8.360 nan 0.000 0.501 310 D N -0.043 120.313 120.400 -0.073 0.000 2.926 310 D HA 0.212 4.852 4.640 0.000 0.000 0.234 310 D C -1.427 174.841 176.300 -0.053 0.000 1.434 310 D CA -0.282 53.679 54.000 -0.064 0.000 0.951 310 D CB -0.087 40.679 40.800 -0.056 0.000 1.500 310 D HN 0.120 nan 8.370 nan 0.000 0.558 311 I N 1.736 122.276 120.570 -0.050 0.000 2.721 311 I HA 0.447 4.617 4.170 0.000 0.000 0.292 311 I C -1.957 174.182 176.117 0.037 0.000 1.674 311 I CA -0.166 61.124 61.300 -0.016 0.000 0.993 311 I CB 1.747 39.750 38.000 0.005 0.000 1.448 311 I HN 0.376 nan 8.210 nan 0.000 0.500 312 S N 5.527 121.246 115.700 0.030 0.000 2.603 312 S HA 0.501 4.971 4.470 0.000 0.000 0.274 312 S C -1.070 173.459 174.600 -0.120 0.000 1.168 312 S CA -0.659 57.598 58.200 0.095 0.000 0.963 312 S CB 1.661 64.879 63.200 0.031 0.000 1.078 312 S HN 0.694 nan 8.310 nan 0.000 0.477 313 V N 4.171 123.939 119.914 -0.244 0.000 2.614 313 V HA 0.724 4.844 4.120 0.000 0.000 0.291 313 V C 0.128 175.844 176.094 -0.629 0.000 1.049 313 V CA 0.249 62.195 62.300 -0.589 0.000 1.038 313 V CB 0.928 32.169 31.823 -0.969 0.000 0.980 313 V HN 1.256 nan 8.190 nan 0.000 0.481 314 V N 4.208 123.606 119.914 -0.859 0.000 3.113 314 V HA 0.665 4.785 4.120 0.000 0.000 0.316 314 V C -0.481 175.043 176.094 -0.950 0.000 1.125 314 V CA -0.637 61.185 62.300 -0.798 0.000 1.026 314 V CB 2.002 33.335 31.823 -0.816 0.000 1.080 314 V HN 0.688 nan 8.190 nan 0.000 0.444 315 F N 0.752 120.549 119.950 -0.255 0.000 2.835 315 F HA 0.496 5.023 4.527 0.000 0.000 0.342 315 F C 1.255 176.989 175.800 -0.110 0.000 1.202 315 F CA -0.096 57.888 58.000 -0.026 0.000 1.240 315 F CB 0.613 39.727 39.000 0.189 0.000 1.005 315 F HN 0.678 nan 8.300 nan 0.000 0.507 316 S N 0.940 116.625 115.700 -0.024 0.000 2.563 316 S HA 0.491 4.961 4.470 0.000 0.000 0.269 316 S C 0.393 175.090 174.600 0.161 0.000 1.364 316 S CA 0.918 59.127 58.200 0.015 0.000 1.010 316 S CB 0.323 63.641 63.200 0.197 0.000 0.877 316 S HN 0.538 nan 8.310 nan 0.000 0.549 317 T N -0.434 114.181 114.554 0.102 0.000 2.652 317 T HA 0.539 4.889 4.350 0.000 0.000 0.303 317 T C -0.831 173.933 174.700 0.107 0.000 1.738 317 T CA -0.435 61.748 62.100 0.138 0.000 0.969 317 T CB 0.323 69.320 68.868 0.214 0.000 1.778 317 T HN 1.039 nan 8.240 nan 0.000 0.494 318 A N 0.674 123.557 122.820 0.105 0.000 2.454 318 A HA 0.660 4.980 4.320 0.000 0.000 0.260 318 A C 1.343 178.995 177.584 0.113 0.000 1.106 318 A CA 0.916 53.004 52.037 0.085 0.000 0.780 318 A CB -0.486 18.556 19.000 0.069 0.000 1.044 318 A HN 2.327 nan 8.150 nan 0.000 0.498 319 S N 0.641 116.401 115.700 0.100 0.000 1.860 319 S HA -0.181 4.289 4.470 0.000 0.000 0.241 319 S C -0.104 174.608 174.600 0.187 0.000 1.007 319 S CA 1.806 60.075 58.200 0.115 0.000 1.412 319 S CB -1.744 61.521 63.200 0.108 0.000 1.757 319 S HN 1.934 nan 8.310 nan 0.000 0.547 320 W N 1.445 122.713 121.300 -0.053 0.000 3.083 320 W HA 0.712 5.372 4.660 0.000 0.000 0.333 320 W C -1.122 175.368 176.519 -0.048 0.000 1.217 320 W CA -0.014 57.268 57.345 -0.106 0.000 1.170 320 W CB 1.286 30.581 29.460 -0.275 0.000 1.437 320 W HN 0.256 nan 8.180 nan 0.000 0.557 321 E N 2.891 122.499 120.200 -0.987 0.000 2.829 321 E HA 0.404 4.754 4.350 0.000 0.000 0.350 321 E C -0.995 174.904 176.600 -1.168 0.000 1.119 321 E CA -0.280 55.608 56.400 -0.854 0.000 0.764 321 E CB 0.140 29.632 29.700 -0.347 0.000 1.576 321 E HN 0.629 nan 8.360 nan 0.000 0.379 322 G N 3.580 111.305 108.800 -1.791 0.000 2.422 322 G HA2 0.424 4.384 3.960 0.000 0.000 0.317 322 G HA3 0.424 4.384 3.960 0.000 0.000 0.317 322 G C -0.490 174.245 174.900 -0.275 0.000 1.210 322 G CA -0.843 43.682 45.100 -0.958 0.000 0.930 322 G HN 0.399 nan 8.290 nan 0.000 0.468 323 R N 2.258 122.704 120.500 -0.091 0.000 2.407 323 R HA 0.744 5.084 4.340 0.000 0.000 0.303 323 R C 0.512 176.930 176.300 0.198 0.000 0.981 323 R CA -0.444 55.669 56.100 0.022 0.000 0.905 323 R CB 1.370 31.611 30.300 -0.099 0.000 1.099 323 R HN 0.473 nan 8.270 nan 0.000 0.459 324 A N 2.439 125.453 122.820 0.325 0.000 2.325 324 A HA 0.019 4.340 4.320 0.000 0.000 0.283 324 A C -0.392 177.383 177.584 0.318 0.000 1.211 324 A CA 0.628 52.899 52.037 0.390 0.000 0.850 324 A CB -0.203 19.067 19.000 0.450 0.000 1.122 324 A HN 0.949 nan 8.150 nan 0.000 0.515 325 D N -3.109 117.520 120.400 0.381 0.000 2.947 325 D HA 0.646 5.286 4.640 0.000 0.000 0.224 325 D C -0.648 176.008 176.300 0.595 0.000 1.230 325 D CA -0.397 53.862 54.000 0.432 0.000 0.871 325 D CB 1.142 42.093 40.800 0.252 0.000 1.671 325 D HN 0.903 nan 8.370 nan 0.000 0.507 326 F N -1.137 118.872 119.950 0.098 0.000 3.031 326 F HA 0.760 5.287 4.527 0.000 0.000 0.326 326 F C -1.627 174.203 175.800 0.051 0.000 1.143 326 F CA -1.175 56.879 58.000 0.090 0.000 0.871 326 F CB 0.416 39.494 39.000 0.130 0.000 1.377 326 F HN 0.525 nan 8.300 nan 0.000 0.462 327 S N -0.527 115.088 115.700 -0.142 0.000 2.634 327 S HA 0.392 4.862 4.470 0.000 0.000 0.296 327 S C 0.088 174.535 174.600 -0.256 0.000 1.104 327 S CA -0.511 57.528 58.200 -0.268 0.000 0.920 327 S CB 2.049 65.192 63.200 -0.094 0.000 1.111 327 S HN 0.779 nan 8.310 nan 0.000 0.493 328 Q N 0.605 120.261 119.800 -0.240 0.000 2.325 328 Q HA -0.208 4.132 4.340 0.000 0.000 0.211 328 Q C 2.146 178.116 176.000 -0.051 0.000 0.988 328 Q CA 1.629 57.343 55.803 -0.147 0.000 0.887 328 Q CB -0.728 27.942 28.738 -0.114 0.000 0.915 328 Q HN 0.888 nan 8.270 nan 0.000 0.440 329 A N 1.494 124.296 122.820 -0.030 0.000 2.019 329 A HA -0.171 4.149 4.320 0.000 0.000 0.219 329 A C 0.961 178.578 177.584 0.056 0.000 1.164 329 A CA 1.605 53.650 52.037 0.013 0.000 0.644 329 A CB -0.123 18.887 19.000 0.016 0.000 0.805 329 A HN 0.307 nan 8.150 nan 0.000 0.449 330 D N -0.944 119.516 120.400 0.100 0.000 2.325 330 D HA 0.216 4.856 4.640 0.000 0.000 0.225 330 D C -0.169 176.235 176.300 0.174 0.000 1.096 330 D CA 0.072 54.165 54.000 0.156 0.000 0.844 330 D CB 0.488 41.451 40.800 0.272 0.000 0.925 330 D HN 0.132 nan 8.370 nan 0.000 0.513 331 V N 1.806 121.800 119.914 0.133 0.000 2.125 331 V HA 0.046 4.167 4.120 0.000 0.000 0.263 331 V C -0.072 176.067 176.094 0.075 0.000 1.365 331 V CA -0.673 61.697 62.300 0.117 0.000 1.276 331 V CB -0.873 30.994 31.823 0.072 0.000 1.350 331 V HN 0.259 nan 8.190 nan 0.000 0.487 332 H N 4.801 123.862 119.070 -0.015 0.000 3.184 332 H HA 0.107 4.663 4.556 0.000 0.000 0.274 332 H C 1.090 176.406 175.328 -0.020 0.000 0.962 332 H CA 0.286 56.316 56.048 -0.030 0.000 1.441 332 H CB -0.134 29.590 29.762 -0.064 0.000 1.518 332 H HN 0.545 nan 8.280 nan 0.000 0.539 333 R N 4.622 124.885 120.500 -0.395 0.000 3.013 333 R HA -0.350 3.990 4.340 0.000 0.000 0.232 333 R C 0.318 176.537 176.300 -0.136 0.000 0.854 333 R CA 1.051 56.972 56.100 -0.298 0.000 0.580 333 R CB -1.200 28.835 30.300 -0.442 0.000 1.030 333 R HN 0.946 nan 8.270 nan 0.000 0.489 334 Q N -2.032 117.725 119.800 -0.072 0.000 2.315 334 Q HA -0.243 4.097 4.340 0.000 0.000 0.221 334 Q C 0.261 176.252 176.000 -0.014 0.000 0.780 334 Q CA 1.703 57.486 55.803 -0.035 0.000 1.357 334 Q CB -0.862 27.852 28.738 -0.040 0.000 1.766 334 Q HN 0.726 nan 8.270 nan 0.000 0.613 335 I N -5.184 115.387 120.570 0.002 0.000 3.336 335 I HA 0.719 4.889 4.170 0.000 0.000 0.323 335 I C -0.231 175.918 176.117 0.054 0.000 1.520 335 I CA -0.068 61.247 61.300 0.025 0.000 0.959 335 I CB 1.319 39.334 38.000 0.026 0.000 1.463 335 I HN 0.089 nan 8.210 nan 0.000 0.571 336 A N 0.837 123.692 122.820 0.057 0.000 2.585 336 A HA 0.828 5.148 4.320 0.000 0.000 0.299 336 A C -1.674 175.927 177.584 0.029 0.000 1.047 336 A CA -0.384 51.677 52.037 0.040 0.000 0.723 336 A CB 0.874 19.905 19.000 0.052 0.000 1.275 336 A HN 0.209 nan 8.150 nan 0.000 0.408 337 I N 1.358 121.926 120.570 -0.004 0.000 2.647 337 I HA 0.502 4.672 4.170 0.000 0.000 0.295 337 I C -0.915 175.208 176.117 0.010 0.000 1.078 337 I CA -1.068 60.255 61.300 0.037 0.000 1.048 337 I CB 2.441 40.440 38.000 -0.002 0.000 1.239 337 I HN 0.358 nan 8.210 nan 0.000 0.421 338 V N 6.519 126.436 119.914 0.005 0.000 2.266 338 V HA 0.320 4.440 4.120 0.000 0.000 0.271 338 V C -0.370 175.770 176.094 0.077 0.000 1.032 338 V CA -0.479 61.780 62.300 -0.068 0.000 0.806 338 V CB 0.176 31.900 31.823 -0.165 0.000 1.052 338 V HN 0.507 nan 8.190 nan 0.000 0.449 339 F N 1.700 121.566 119.950 -0.139 0.000 2.525 339 F HA 0.852 5.379 4.527 0.000 0.000 0.346 339 F C -0.129 175.676 175.800 0.009 0.000 1.072 339 F CA -2.112 55.784 58.000 -0.173 0.000 1.033 339 F CB 1.280 39.985 39.000 -0.492 0.000 1.324 339 F HN 0.186 nan 8.300 nan 0.000 0.491 340 K N 0.486 120.982 120.400 0.159 0.000 2.535 340 K HA 0.336 4.656 4.320 0.000 0.000 0.253 340 K C -1.213 175.523 176.600 0.227 0.000 0.953 340 K CA -0.495 55.846 56.287 0.090 0.000 0.863 340 K CB 1.221 33.790 32.500 0.114 0.000 1.111 340 K HN 0.808 nan 8.250 nan 0.000 0.431 341 T N 7.213 121.861 114.554 0.157 0.000 2.738 341 T HA 0.044 4.394 4.350 0.000 0.000 0.277 341 T C -2.227 172.531 174.700 0.098 0.000 0.981 341 T CA -0.573 61.608 62.100 0.136 0.000 1.211 341 T CB 0.050 68.922 68.868 0.007 0.000 0.932 341 T HN 0.467 nan 8.240 nan 0.000 0.522 342 P HA 0.217 nan 4.420 nan 0.000 0.275 342 P C -2.534 174.929 177.300 0.271 0.000 1.228 342 P CA -1.777 61.464 63.100 0.235 0.000 0.786 342 P CB 0.068 31.962 31.700 0.323 0.000 0.927 343 P HA 0.014 nan 4.420 nan 0.000 0.269 343 P C 0.079 177.528 177.300 0.249 0.000 1.215 343 P CA 0.074 63.307 63.100 0.221 0.000 0.780 343 P CB 0.387 32.160 31.700 0.121 0.000 0.898 344 Y N 1.679 121.981 120.300 0.004 0.000 2.142 344 Y HA -0.093 4.457 4.550 0.000 0.000 0.367 344 Y C 1.605 177.074 175.900 -0.719 0.000 1.278 344 Y CA 0.186 57.926 58.100 -0.600 0.000 1.724 344 Y CB 0.178 38.347 38.460 -0.485 0.000 1.476 344 Y HN 0.463 nan 8.280 nan 0.000 0.685 345 E N 1.334 120.572 120.200 -1.603 0.000 2.515 345 E HA 0.054 4.404 4.350 0.000 0.000 0.315 345 E C -1.208 175.172 176.600 -0.365 0.000 1.523 345 E CA 0.163 55.977 56.400 -0.977 0.000 1.704 345 E CB -0.989 27.907 29.700 -1.341 0.000 1.395 345 E HN 0.462 nan 8.360 nan 0.000 0.490 346 D N 1.494 121.793 120.400 -0.168 0.000 3.508 346 D HA -0.173 4.467 4.640 0.000 0.000 0.232 346 D C -0.726 175.564 176.300 -0.016 0.000 1.131 346 D CA 0.646 54.612 54.000 -0.056 0.000 1.040 346 D CB -0.481 40.289 40.800 -0.050 0.000 0.879 346 D HN 0.375 nan 8.370 nan 0.000 0.407 347 L N 1.102 122.341 121.223 0.027 0.000 2.612 347 L HA 0.239 4.580 4.340 0.000 0.000 0.256 347 L C 0.484 177.315 176.870 -0.064 0.000 0.949 347 L CA -0.224 54.618 54.840 0.004 0.000 0.867 347 L CB 2.150 44.256 42.059 0.078 0.000 1.417 347 L HN 0.436 nan 8.230 nan 0.000 0.414 348 E N 2.462 122.617 120.200 -0.075 0.000 2.655 348 E HA 0.127 4.477 4.350 0.000 0.000 0.212 348 E C 0.077 176.628 176.600 -0.081 0.000 0.927 348 E CA -0.413 55.937 56.400 -0.083 0.000 1.406 348 E CB 0.582 30.249 29.700 -0.054 0.000 1.385 348 E HN 0.325 nan 8.360 nan 0.000 0.748 349 I N 4.443 124.971 120.570 -0.070 0.000 3.450 349 I HA -0.283 3.887 4.170 0.000 0.000 0.336 349 I C 0.647 176.727 176.117 -0.061 0.000 1.252 349 I CA 1.489 62.755 61.300 -0.056 0.000 1.427 349 I CB -1.106 36.866 38.000 -0.047 0.000 1.367 349 I HN 0.432 nan 8.210 nan 0.000 0.485 350 S N 3.700 119.372 115.700 -0.046 0.000 2.743 350 S HA -0.288 4.182 4.470 0.000 0.000 0.629 350 S C 0.395 174.966 174.600 -0.050 0.000 3.251 350 S CA 0.311 58.487 58.200 -0.040 0.000 3.727 350 S CB -0.699 62.483 63.200 -0.031 0.000 0.334 350 S HN 0.654 nan 8.310 nan 0.000 1.636 351 E N 2.936 123.112 120.200 -0.040 0.000 2.521 351 E HA 0.173 4.523 4.350 0.000 0.000 0.270 351 E C -2.075 174.486 176.600 -0.066 0.000 1.082 351 E CA -0.767 55.608 56.400 -0.043 0.000 0.997 351 E CB -0.991 28.691 29.700 -0.031 0.000 0.990 351 E HN 0.483 nan 8.360 nan 0.000 0.458 352 P HA 0.017 nan 4.420 nan 0.000 0.269 352 P C -0.633 176.612 177.300 -0.092 0.000 1.217 352 P CA 0.019 63.065 63.100 -0.090 0.000 0.783 352 P CB 0.559 32.220 31.700 -0.064 0.000 0.898 353 V N 1.948 121.782 119.914 -0.133 0.000 2.588 353 V HA 0.348 4.468 4.120 0.000 0.000 0.304 353 V C -0.184 175.878 176.094 -0.053 0.000 1.042 353 V CA -0.392 61.846 62.300 -0.104 0.000 0.877 353 V CB 1.886 33.612 31.823 -0.162 0.000 0.996 353 V HN 0.545 nan 8.190 nan 0.000 0.425 354 T N 4.857 119.422 114.554 0.018 0.000 2.899 354 T HA 0.566 4.916 4.350 0.000 0.000 0.295 354 T C -0.712 174.071 174.700 0.138 0.000 1.033 354 T CA 0.293 62.442 62.100 0.082 0.000 1.084 354 T CB 1.162 70.087 68.868 0.094 0.000 0.979 354 T HN 0.980 nan 8.240 nan 0.000 0.532 355 V N 4.115 124.165 119.914 0.227 0.000 3.114 355 V HA 0.680 4.800 4.120 0.000 0.000 0.308 355 V C -1.518 174.804 176.094 0.380 0.000 1.168 355 V CA -1.063 61.421 62.300 0.306 0.000 1.015 355 V CB 2.542 34.588 31.823 0.370 0.000 1.050 355 V HN 1.115 nan 8.190 nan 0.000 0.433 356 N N 3.469 122.373 118.700 0.340 0.000 2.443 356 N HA 0.620 5.360 4.740 0.000 0.000 0.295 356 N C -0.926 174.823 175.510 0.397 0.000 1.076 356 N CA -0.537 52.705 53.050 0.320 0.000 0.919 356 N CB 2.024 40.626 38.487 0.191 0.000 1.176 356 N HN 0.627 nan 8.380 nan 0.000 0.487 357 V N 2.242 122.345 119.914 0.315 0.000 2.604 357 V HA 0.895 5.015 4.120 0.000 0.000 0.305 357 V C -1.613 174.565 176.094 0.140 0.000 1.043 357 V CA -0.570 61.760 62.300 0.050 0.000 0.888 357 V CB 0.467 32.171 31.823 -0.198 0.000 0.995 357 V HN 0.788 nan 8.190 nan 0.000 0.429 358 F N 4.592 124.374 119.950 -0.279 0.000 2.831 358 F HA 0.819 5.346 4.527 0.000 0.000 0.318 358 F C -1.962 173.687 175.800 -0.251 0.000 1.174 358 F CA -1.571 56.300 58.000 -0.215 0.000 0.918 358 F CB 0.824 39.743 39.000 -0.133 0.000 1.364 358 F HN 0.360 nan 8.300 nan 0.000 0.475 359 L N 1.771 122.925 121.223 -0.116 0.000 2.309 359 L HA 0.599 4.940 4.340 0.000 0.000 0.282 359 L C -0.466 176.344 176.870 -0.100 0.000 1.036 359 L CA -0.294 54.428 54.840 -0.195 0.000 0.806 359 L CB 1.474 43.462 42.059 -0.117 0.000 1.220 359 L HN 0.775 nan 8.230 nan 0.000 0.429 360 Q N 2.506 122.207 119.800 -0.164 0.000 2.309 360 Q HA 0.407 4.747 4.340 0.000 0.000 0.270 360 Q C -0.645 175.311 176.000 -0.072 0.000 1.023 360 Q CA -0.842 54.910 55.803 -0.086 0.000 0.758 360 Q CB 1.238 29.901 28.738 -0.126 0.000 1.247 360 Q HN 0.492 nan 8.270 nan 0.000 0.455 361 R N 3.979 124.449 120.500 -0.051 0.000 2.404 361 R HA 0.080 4.420 4.340 0.000 0.000 0.315 361 R C 0.232 176.501 176.300 -0.053 0.000 1.032 361 R CA 0.174 56.241 56.100 -0.054 0.000 0.992 361 R CB 0.245 30.509 30.300 -0.061 0.000 0.959 361 R HN 0.764 nan 8.270 nan 0.000 0.428 362 L N 3.840 125.031 121.223 -0.053 0.000 2.885 362 L HA -0.088 4.252 4.340 0.000 0.000 0.258 362 L C 1.388 178.230 176.870 -0.047 0.000 1.146 362 L CA 0.687 55.497 54.840 -0.050 0.000 0.922 362 L CB -0.384 41.643 42.059 -0.054 0.000 1.138 362 L HN 0.788 nan 8.230 nan 0.000 0.431 363 T N -1.671 112.853 114.554 -0.049 0.000 3.250 363 T HA -0.008 4.342 4.350 0.000 0.000 0.265 363 T C 1.109 175.781 174.700 -0.046 0.000 0.973 363 T CA 0.768 62.840 62.100 -0.047 0.000 1.040 363 T CB 0.333 69.169 68.868 -0.053 0.000 1.167 363 T HN 0.557 nan 8.240 nan 0.000 0.471 364 D N -1.085 119.281 120.400 -0.057 0.000 2.473 364 D HA 0.404 5.044 4.640 0.000 0.000 0.230 364 D C 1.542 177.814 176.300 -0.046 0.000 1.097 364 D CA 1.112 55.078 54.000 -0.058 0.000 0.861 364 D CB 0.083 40.825 40.800 -0.096 0.000 1.114 364 D HN 0.558 nan 8.370 nan 0.000 0.500 365 G N 0.563 109.337 108.800 -0.044 0.000 2.313 365 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 365 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 365 G C 0.452 175.343 174.900 -0.016 0.000 1.023 365 G CA 0.019 45.104 45.100 -0.025 0.000 0.626 365 G HN 1.030 nan 8.290 nan 0.000 0.503 366 V N 0.641 120.531 119.914 -0.039 0.000 2.795 366 V HA 0.259 4.379 4.120 0.000 0.000 0.298 366 V C 1.162 177.258 176.094 0.004 0.000 1.107 366 V CA -0.134 62.146 62.300 -0.034 0.000 1.270 366 V CB -1.038 30.739 31.823 -0.076 0.000 0.831 366 V HN 0.724 nan 8.190 nan 0.000 0.473 367 C N 4.568 123.892 119.300 0.040 0.000 2.478 367 C HA 0.914 5.374 4.460 0.000 0.000 0.379 367 C C 1.030 176.064 174.990 0.073 0.000 1.470 367 C CA 0.301 59.397 59.018 0.129 0.000 2.066 367 C CB 1.366 29.222 27.740 0.195 0.000 2.001 367 C HN 1.293 nan 8.230 nan 0.000 0.550 368 S N -0.726 115.050 115.700 0.125 0.000 2.704 368 S HA 0.536 5.006 4.470 0.000 0.000 0.296 368 S C -1.184 173.423 174.600 0.010 0.000 1.138 368 S CA -0.533 57.696 58.200 0.048 0.000 0.875 368 S CB 0.997 64.224 63.200 0.046 0.000 1.151 368 S HN 0.662 nan 8.310 nan 0.000 0.500 369 E N 3.014 123.211 120.200 -0.006 0.000 2.498 369 E HA 0.224 4.574 4.350 0.000 0.000 0.252 369 E C -2.067 174.536 176.600 0.005 0.000 1.025 369 E CA -1.230 55.156 56.400 -0.024 0.000 0.938 369 E CB 0.231 29.926 29.700 -0.008 0.000 0.947 369 E HN 0.409 nan 8.360 nan 0.000 0.478 370 P HA 0.053 nan 4.420 nan 0.000 0.275 370 P C -0.787 176.554 177.300 0.068 0.000 1.228 370 P CA -0.311 62.818 63.100 0.048 0.000 0.786 370 P CB 0.811 32.465 31.700 -0.078 0.000 0.927 371 L N 3.499 124.786 121.223 0.106 0.000 2.330 371 L HA 0.479 4.819 4.340 0.000 0.000 0.271 371 L C -2.293 174.681 176.870 0.172 0.000 1.013 371 L CA -2.435 52.468 54.840 0.105 0.000 0.816 371 L CB 1.404 43.507 42.059 0.073 0.000 1.287 371 L HN 0.190 nan 8.230 nan 0.000 0.435 372 P HA 0.283 nan 4.420 nan 0.000 0.282 372 P C -1.182 176.340 177.300 0.370 0.000 1.262 372 P CA 0.330 63.570 63.100 0.233 0.000 0.773 372 P CB 0.362 32.162 31.700 0.166 0.000 0.879 373 F N 2.169 122.256 119.950 0.229 0.000 2.613 373 F HA 0.668 5.195 4.527 0.000 0.000 0.314 373 F C -0.806 175.162 175.800 0.279 0.000 1.075 373 F CA -0.681 57.487 58.000 0.280 0.000 0.945 373 F CB 2.271 41.534 39.000 0.438 0.000 1.310 373 F HN 0.233 nan 8.300 nan 0.000 0.467 374 T N 0.199 114.656 114.554 -0.161 0.000 2.952 374 T HA 0.475 4.825 4.350 0.000 0.000 0.305 374 T C -1.632 172.822 174.700 -0.410 0.000 1.064 374 T CA -0.591 61.405 62.100 -0.173 0.000 1.008 374 T CB 1.427 70.282 68.868 -0.022 0.000 1.078 374 T HN 0.397 nan 8.240 nan 0.000 0.459 375 Y N 1.456 121.490 120.300 -0.442 0.000 2.352 375 Y HA 0.688 5.238 4.550 0.000 0.000 0.326 375 Y C 0.196 175.924 175.900 -0.287 0.000 1.166 375 Y CA -1.613 56.242 58.100 -0.408 0.000 1.182 375 Y CB 1.340 39.551 38.460 -0.416 0.000 1.216 375 Y HN 0.612 nan 8.280 nan 0.000 0.474 376 L N 5.259 126.402 121.223 -0.133 0.000 2.334 376 L HA 0.458 4.798 4.340 0.000 0.000 0.276 376 L C -2.260 174.556 176.870 -0.089 0.000 1.014 376 L CA -2.244 52.539 54.840 -0.095 0.000 0.815 376 L CB 1.961 43.978 42.059 -0.070 0.000 1.268 376 L HN 0.426 nan 8.230 nan 0.000 0.428 377 P HA 0.075 nan 4.420 nan 0.000 0.256 377 P C 0.010 177.276 177.300 -0.056 0.000 1.688 377 P CA -0.117 62.937 63.100 -0.077 0.000 1.162 377 P CB 0.756 32.415 31.700 -0.068 0.000 1.870 378 R N 2.277 122.740 120.500 -0.062 0.000 3.623 378 R HA -0.277 4.063 4.340 0.000 0.000 0.562 378 R C 0.125 176.382 176.300 -0.071 0.000 0.241 378 R CA 1.880 57.943 56.100 -0.063 0.000 1.741 378 R CB -1.944 28.323 30.300 -0.056 0.000 0.937 378 R HN 0.407 nan 8.270 nan 0.000 0.594 379 D N -1.187 119.153 120.400 -0.100 0.000 2.312 379 D HA 0.080 4.720 4.640 0.000 0.000 0.244 379 D C 0.400 176.634 176.300 -0.110 0.000 1.328 379 D CA 1.167 55.059 54.000 -0.180 0.000 0.965 379 D CB 0.144 40.820 40.800 -0.207 0.000 1.140 379 D HN 0.627 nan 8.370 nan 0.000 0.523 380 H N -2.254 116.793 119.070 -0.039 0.000 2.907 380 H HA 0.231 4.787 4.556 0.000 0.000 0.233 380 H C -1.189 174.117 175.328 -0.037 0.000 1.285 380 H CA -0.695 55.331 56.048 -0.035 0.000 0.981 380 H CB -1.121 28.624 29.762 -0.030 0.000 2.255 380 H HN 0.160 nan 8.280 nan 0.000 0.601 381 D N 1.378 121.770 120.400 -0.014 0.000 2.662 381 D HA 0.226 4.866 4.640 0.000 0.000 0.233 381 D C 0.269 176.586 176.300 0.028 0.000 1.129 381 D CA 1.200 55.199 54.000 -0.001 0.000 0.851 381 D CB 0.590 41.355 40.800 -0.059 0.000 1.152 381 D HN 0.678 nan 8.370 nan 0.000 0.507 382 S N 0.575 116.293 115.700 0.030 0.000 2.636 382 S HA 0.275 4.745 4.470 0.000 0.000 0.266 382 S C -0.767 173.814 174.600 -0.032 0.000 1.116 382 S CA -1.123 57.051 58.200 -0.042 0.000 0.893 382 S CB -0.062 63.154 63.200 0.026 0.000 1.171 382 S HN 0.294 nan 8.310 nan 0.000 0.482 383 Y N 0.000 120.311 120.300 0.019 0.000 2.660 383 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 383 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 383 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 383 Y HN 0.000 nan 8.280 nan 0.000 0.758