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 1vpx_1_M DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TLISKXXXXX XXRVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIER 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.005 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.775 29.762 0.022 0.000 1.292 1 M N 3.391 123.018 119.600 0.044 0.000 2.239 1 M HA 0.102 4.583 4.480 0.000 0.000 0.348 1 M C -0.595 175.722 176.300 0.028 0.000 1.239 1 M CA 0.141 55.446 55.300 0.008 0.000 1.114 1 M CB 0.192 32.771 32.600 -0.034 0.000 1.641 1 M HN 0.295 nan 8.290 nan 0.000 0.453 2 K N 6.127 126.509 120.400 -0.031 0.000 2.110 2 K HA 0.557 4.877 4.320 0.000 0.000 0.263 2 K C -0.864 175.660 176.600 -0.127 0.000 0.975 2 K CA -0.294 55.958 56.287 -0.059 0.000 0.895 2 K CB 1.227 33.642 32.500 -0.141 0.000 1.060 2 K HN 0.716 nan 8.250 nan 0.000 0.448 3 I N 3.126 123.688 120.570 -0.014 0.000 2.389 3 I HA 0.268 4.438 4.170 0.000 0.000 0.288 3 I C -0.659 175.602 176.117 0.240 0.000 0.999 3 I CA -0.779 60.540 61.300 0.032 0.000 1.129 3 I CB 0.733 38.782 38.000 0.082 0.000 1.288 3 I HN 0.206 nan 8.210 nan 0.000 0.444 4 F N 5.748 125.703 119.950 0.009 0.000 2.432 4 F HA 0.530 5.058 4.527 0.000 0.000 0.329 4 F C 0.201 176.012 175.800 0.019 0.000 1.076 4 F CA -1.342 56.654 58.000 -0.007 0.000 1.018 4 F CB 1.198 40.164 39.000 -0.056 0.000 1.201 4 F HN 0.148 nan 8.300 nan 0.000 0.489 5 L N 2.319 123.665 121.223 0.205 0.000 2.295 5 L HA 0.315 4.655 4.340 0.000 0.000 0.285 5 L C -0.393 176.528 176.870 0.085 0.000 1.035 5 L CA -0.752 54.176 54.840 0.145 0.000 0.806 5 L CB 1.019 43.154 42.059 0.126 0.000 1.214 5 L HN 0.395 nan 8.230 nan 0.000 0.426 6 D N 2.427 122.874 120.400 0.078 0.000 2.470 6 D HA 0.217 4.857 4.640 0.000 0.000 0.226 6 D C 0.050 176.371 176.300 0.035 0.000 1.196 6 D CA 0.425 54.448 54.000 0.037 0.000 0.979 6 D CB 0.826 41.638 40.800 0.021 0.000 1.059 6 D HN 0.438 nan 8.370 nan 0.000 0.515 7 T N -1.080 113.479 114.554 0.009 0.000 2.775 7 T HA 0.535 4.885 4.350 0.000 0.000 0.320 7 T C -0.814 173.866 174.700 -0.033 0.000 1.597 7 T CA -0.375 61.720 62.100 -0.007 0.000 1.022 7 T CB 1.292 70.150 68.868 -0.016 0.000 1.485 7 T HN 0.041 nan 8.240 nan 0.000 0.494 8 A N 2.131 124.927 122.820 -0.039 0.000 2.508 8 A HA 0.396 4.717 4.320 0.000 0.000 0.250 8 A C 0.539 178.082 177.584 -0.068 0.000 1.208 8 A CA -0.228 51.779 52.037 -0.050 0.000 0.960 8 A CB -0.074 18.906 19.000 -0.034 0.000 1.099 8 A HN 0.650 nan 8.150 nan 0.000 0.542 9 N N 0.871 119.519 118.700 -0.087 0.000 2.430 9 N HA 0.300 5.040 4.740 0.000 0.000 0.265 9 N C 1.074 176.493 175.510 -0.153 0.000 1.100 9 N CA 0.627 53.608 53.050 -0.115 0.000 0.961 9 N CB 1.370 39.776 38.487 -0.135 0.000 1.075 9 N HN 0.238 nan 8.380 nan 0.000 0.478 10 L N 3.229 124.373 121.223 -0.133 0.000 2.240 10 L HA 0.019 4.359 4.340 0.000 0.000 0.211 10 L C 2.546 179.310 176.870 -0.176 0.000 1.106 10 L CA 2.252 57.009 54.840 -0.138 0.000 0.793 10 L CB -2.034 nan 42.059 nan 0.000 0.927 10 L HN 0.797 nan 8.230 nan 0.000 0.446 11 E N 0.143 120.229 120.200 -0.190 0.000 2.047 11 E HA -0.280 4.070 4.350 0.000 0.000 0.191 11 E C 1.964 178.351 176.600 -0.356 0.000 0.987 11 E CA 1.165 57.431 56.400 -0.222 0.000 0.799 11 E CB -0.816 nan 29.700 nan 0.000 0.752 11 E HN 0.859 nan 8.360 nan 0.000 0.449 12 E N -0.110 119.790 120.200 -0.499 0.000 2.085 12 E HA -0.128 4.223 4.350 0.000 0.000 0.194 12 E C 2.308 178.546 176.600 -0.604 0.000 0.994 12 E CA 1.313 57.138 56.400 -0.960 0.000 0.801 12 E CB -0.316 28.762 29.700 -1.036 0.000 0.743 12 E HN 0.612 nan 8.360 nan 0.000 0.453 13 I N 1.179 121.543 120.570 -0.343 0.000 2.252 13 I HA -0.264 3.906 4.170 0.000 0.000 0.245 13 I C 2.915 178.916 176.117 -0.193 0.000 1.102 13 I CA 1.552 62.732 61.300 -0.200 0.000 1.385 13 I CB -0.508 37.399 38.000 -0.155 0.000 1.064 13 I HN 0.090 nan 8.210 nan 0.000 0.414 14 K N 1.416 121.682 120.400 -0.223 0.000 2.026 14 K HA -0.212 4.108 4.320 0.000 0.000 0.208 14 K C 2.045 178.468 176.600 -0.295 0.000 1.048 14 K CA 1.783 57.943 56.287 -0.212 0.000 0.929 14 K CB -0.910 31.477 32.500 -0.189 0.000 0.713 14 K HN 0.318 nan 8.250 nan 0.000 0.439 15 K N -0.638 119.511 120.400 -0.418 0.000 2.034 15 K HA -0.124 4.196 4.320 0.000 0.000 0.214 15 K C 2.579 178.710 176.600 -0.780 0.000 1.051 15 K CA 1.524 57.356 56.287 -0.759 0.000 0.931 15 K CB -0.693 31.341 32.500 -0.777 0.000 0.715 15 K HN 0.484 nan 8.250 nan 0.000 0.446 16 G N 0.593 109.236 108.800 -0.261 0.000 2.469 16 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 16 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 16 G C 1.523 176.493 174.900 0.116 0.000 1.150 16 G CA 1.198 46.393 45.100 0.159 0.000 0.763 16 G HN 0.157 nan 8.290 nan 0.000 0.561 17 V N 1.154 121.052 119.914 -0.026 0.000 2.488 17 V HA 0.030 4.150 4.120 0.000 0.000 0.246 17 V C 3.187 179.272 176.094 -0.015 0.000 1.046 17 V CA 2.287 64.582 62.300 -0.008 0.000 1.053 17 V CB -0.966 30.825 31.823 -0.055 0.000 0.679 17 V HN 0.608 nan 8.190 nan 0.000 0.458 18 E N -0.360 119.766 120.200 -0.124 0.000 2.097 18 E HA -0.316 4.034 4.350 0.000 0.000 0.196 18 E C 1.766 178.381 176.600 0.026 0.000 1.000 18 E CA 2.001 58.324 56.400 -0.128 0.000 0.804 18 E CB -0.828 nan 29.700 nan 0.000 0.740 18 E HN 0.773 nan 8.360 nan 0.000 0.454 19 W N -0.402 120.964 121.300 0.110 0.000 2.678 19 W HA 0.345 5.005 4.660 0.000 0.000 0.256 19 W C 1.790 178.380 176.519 0.118 0.000 1.280 19 W CA 0.916 58.352 57.345 0.152 0.000 1.345 19 W CB -0.578 29.039 29.460 0.263 0.000 1.118 19 W HN 0.644 nan 8.180 nan 0.000 0.629 20 G N 1.662 110.631 108.800 0.281 0.000 2.198 20 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 20 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 20 G C 0.583 175.598 174.900 0.191 0.000 1.042 20 G CA 0.451 45.661 45.100 0.184 0.000 0.791 20 G HN 0.499 nan 8.290 nan 0.000 0.502 21 I N -3.953 116.767 120.570 0.250 0.000 4.403 21 I HA 0.480 4.651 4.170 0.000 0.000 0.331 21 I C 0.237 176.476 176.117 0.205 0.000 1.327 21 I CA -0.300 61.127 61.300 0.212 0.000 1.175 21 I CB 0.666 38.790 38.000 0.206 0.000 1.165 21 I HN -0.060 nan 8.210 nan 0.000 0.413 22 V N 3.397 123.439 119.914 0.213 0.000 2.370 22 V HA 0.295 4.415 4.120 0.000 0.000 0.279 22 V C 0.092 176.275 176.094 0.149 0.000 1.029 22 V CA -0.203 62.214 62.300 0.194 0.000 0.870 22 V CB 1.458 33.391 31.823 0.184 0.000 0.984 22 V HN 0.201 nan 8.190 nan 0.000 0.451 23 D N 3.215 123.746 120.400 0.218 0.000 2.389 23 D HA 0.304 4.944 4.640 0.000 0.000 0.206 23 D C 0.754 177.133 176.300 0.131 0.000 1.055 23 D CA 0.887 55.017 54.000 0.216 0.000 0.856 23 D CB 1.658 42.648 40.800 0.316 0.000 0.957 23 D HN 0.723 nan 8.370 nan 0.000 0.509 24 G N -0.503 108.308 108.800 0.018 0.000 2.488 24 G HA2 0.458 4.419 3.960 0.000 0.000 0.301 24 G HA3 0.458 4.419 3.960 0.000 0.000 0.301 24 G C -1.909 172.682 174.900 -0.515 0.000 1.339 24 G CA -0.442 44.294 45.100 -0.608 0.000 0.803 24 G HN -0.068 nan 8.290 nan 0.000 0.482 25 V N 0.004 119.541 119.914 -0.628 0.000 2.808 25 V HA 0.704 4.824 4.120 0.000 0.000 0.308 25 V C -0.455 175.468 176.094 -0.285 0.000 1.099 25 V CA -0.672 61.447 62.300 -0.301 0.000 0.920 25 V CB 2.134 33.840 31.823 -0.195 0.000 1.014 25 V HN 0.952 nan 8.190 nan 0.000 0.425 26 T N 2.365 116.848 114.554 -0.117 0.000 2.823 26 T HA 0.679 5.029 4.350 0.000 0.000 0.279 26 T C -0.236 174.441 174.700 -0.038 0.000 0.998 26 T CA -0.466 61.596 62.100 -0.064 0.000 0.994 26 T CB 1.790 70.667 68.868 0.015 0.000 0.960 26 T HN 0.671 nan 8.240 nan 0.000 0.448 27 T N 2.818 117.354 114.554 -0.030 0.000 2.901 27 T HA 0.750 5.101 4.350 0.000 0.000 0.293 27 T C -1.067 173.635 174.700 0.004 0.000 1.084 27 T CA -0.894 61.195 62.100 -0.019 0.000 1.008 27 T CB 1.334 70.183 68.868 -0.033 0.000 1.170 27 T HN 0.875 nan 8.240 nan 0.000 0.509 28 N N 0.064 118.768 118.700 0.008 0.000 2.484 28 N HA 0.433 5.173 4.740 0.000 0.000 0.269 28 N C -2.649 172.869 175.510 0.014 0.000 1.237 28 N CA -1.499 51.564 53.050 0.021 0.000 0.838 28 N CB 1.160 39.668 38.487 0.035 0.000 1.593 28 N HN 0.147 nan 8.380 nan 0.000 0.485 29 P HA -0.108 nan 4.420 nan 0.000 0.221 29 P C 0.650 177.956 177.300 0.011 0.000 1.150 29 P CA 1.235 64.341 63.100 0.010 0.000 0.800 29 P CB -0.087 31.620 31.700 0.012 0.000 0.787 30 T N 0.667 115.232 114.554 0.017 0.000 2.597 30 T HA -0.246 4.105 4.350 0.000 0.000 0.267 30 T C 2.441 177.148 174.700 0.012 0.000 1.053 30 T CA 2.588 64.699 62.100 0.018 0.000 1.165 30 T CB -1.707 67.177 68.868 0.027 0.000 0.863 30 T HN 0.054 nan 8.240 nan 0.000 0.427 31 L N 1.923 123.152 121.223 0.011 0.000 2.027 31 L HA 0.279 4.619 4.340 0.000 0.000 0.206 31 L C 3.434 180.301 176.870 -0.005 0.000 1.074 31 L CA 2.346 57.188 54.840 0.004 0.000 0.745 31 L CB -2.302 39.758 42.059 0.002 0.000 0.898 31 L HN 0.584 nan 8.230 nan 0.000 0.433 32 I N -1.370 119.196 120.570 -0.006 0.000 2.091 32 I HA -0.332 3.839 4.170 0.000 0.000 0.240 32 I C 2.877 178.988 176.117 -0.010 0.000 1.046 32 I CA 3.230 64.524 61.300 -0.011 0.000 1.306 32 I CB -1.544 nan 38.000 nan 0.000 1.018 32 I HN 0.558 nan 8.210 nan 0.000 0.404 33 S N -0.041 115.657 115.700 -0.004 0.000 2.368 33 S HA -0.006 4.465 4.470 0.000 0.000 0.224 33 S C 1.741 176.338 174.600 -0.004 0.000 1.029 33 S CA 1.547 59.745 58.200 -0.003 0.000 0.988 33 S CB -0.833 62.368 63.200 0.001 0.000 0.838 33 S HN 1.259 nan 8.310 nan 0.000 0.462 43 V N 1.509 121.411 119.914 -0.020 0.000 2.407 43 V HA 0.049 4.169 4.120 0.000 0.000 0.248 43 V C 2.607 178.694 176.094 -0.011 0.000 1.055 43 V CA 4.185 66.474 62.300 -0.019 0.000 1.049 43 V CB -1.281 30.535 31.823 -0.011 0.000 0.662 43 V HN 0.875 nan 8.190 nan 0.000 0.455 44 K N 0.096 120.493 120.400 -0.005 0.000 2.026 44 K HA -0.111 4.210 4.320 0.000 0.000 0.208 44 K C 2.299 178.897 176.600 -0.003 0.000 1.048 44 K CA 2.729 59.020 56.287 0.005 0.000 0.929 44 K CB -1.473 31.029 32.500 0.003 0.000 0.713 44 K HN 0.983 nan 8.250 nan 0.000 0.439 45 E N 0.239 120.428 120.200 -0.017 0.000 2.085 45 E HA 0.043 4.393 4.350 0.000 0.000 0.194 45 E C 2.488 179.061 176.600 -0.045 0.000 0.994 45 E CA 2.456 58.838 56.400 -0.029 0.000 0.801 45 E CB -1.396 28.283 29.700 -0.034 0.000 0.743 45 E HN 1.036 nan 8.360 nan 0.000 0.453 46 I N 0.157 120.695 120.570 -0.053 0.000 2.252 46 I HA -0.145 4.025 4.170 0.000 0.000 0.245 46 I C 2.953 179.012 176.117 -0.097 0.000 1.102 46 I CA 1.852 63.104 61.300 -0.080 0.000 1.385 46 I CB -1.493 36.457 38.000 -0.084 0.000 1.064 46 I HN 0.618 nan 8.210 nan 0.000 0.414 47 C N 0.220 119.487 119.300 -0.056 0.000 2.413 47 C HA -0.198 4.262 4.460 0.000 0.000 0.276 47 C C 2.627 177.583 174.990 -0.058 0.000 1.236 47 C CA 1.605 60.603 59.018 -0.033 0.000 1.735 47 C CB -1.194 26.618 27.740 0.120 0.000 2.031 47 C HN 0.730 nan 8.230 nan 0.000 0.474 48 D N 0.217 120.615 120.400 -0.004 0.000 2.144 48 D HA -0.093 4.547 4.640 0.000 0.000 0.199 48 D C 2.028 178.292 176.300 -0.059 0.000 0.984 48 D CA 0.865 54.865 54.000 0.001 0.000 0.834 48 D CB -0.398 40.407 40.800 0.007 0.000 0.955 48 D HN 0.457 nan 8.370 nan 0.000 0.465 49 L N -0.138 121.031 121.223 -0.089 0.000 2.068 49 L HA -0.048 4.292 4.340 0.000 0.000 0.204 49 L C 2.271 179.057 176.870 -0.141 0.000 1.076 49 L CA 0.642 55.420 54.840 -0.103 0.000 0.753 49 L CB 0.022 42.020 42.059 -0.101 0.000 0.910 49 L HN -0.097 nan 8.230 nan 0.000 0.439 50 V N -0.043 119.755 119.914 -0.193 0.000 2.788 50 V HA -0.101 4.019 4.120 0.000 0.000 0.251 50 V C 0.843 176.729 176.094 -0.347 0.000 1.068 50 V CA 0.630 62.794 62.300 -0.226 0.000 1.090 50 V CB -0.377 31.308 31.823 -0.230 0.000 0.710 50 V HN 0.529 nan 8.190 nan 0.000 0.467 51 K N 0.812 120.875 120.400 -0.562 0.000 3.278 51 K HA -0.164 4.156 4.320 0.000 0.000 0.270 51 K C 0.213 176.155 176.600 -1.096 0.000 0.955 51 K CA 0.453 56.117 56.287 -1.038 0.000 0.723 51 K CB -1.893 30.408 32.500 -0.332 0.000 1.382 51 K HN 0.752 nan 8.250 nan 0.000 0.461 52 G N 0.159 108.309 108.800 -1.084 0.000 2.600 52 G HA2 0.473 4.434 3.960 0.000 0.000 0.293 52 G HA3 0.473 4.434 3.960 0.000 0.000 0.293 52 G C -3.163 171.567 174.900 -0.284 0.000 1.408 52 G CA -1.149 43.701 45.100 -0.417 0.000 0.782 52 G HN -0.122 nan 8.290 nan 0.000 0.482 53 P HA 0.228 nan 4.420 nan 0.000 0.261 53 P C -0.383 176.672 177.300 -0.408 0.000 1.183 53 P CA 0.126 63.128 63.100 -0.164 0.000 0.761 53 P CB 1.056 32.679 31.700 -0.128 0.000 0.785 54 V N 3.921 123.712 119.914 -0.205 0.000 2.349 54 V HA 0.159 4.279 4.120 0.000 0.000 0.284 54 V C 0.547 176.563 176.094 -0.129 0.000 1.014 54 V CA -0.319 61.856 62.300 -0.209 0.000 0.826 54 V CB 1.386 33.136 31.823 -0.122 0.000 1.009 54 V HN 0.437 nan 8.190 nan 0.000 0.431 55 S N 3.795 119.399 115.700 -0.158 0.000 2.499 55 S HA 0.750 5.220 4.470 0.000 0.000 0.275 55 S C 0.208 174.788 174.600 -0.033 0.000 1.257 55 S CA -0.156 58.002 58.200 -0.070 0.000 1.050 55 S CB 0.957 64.119 63.200 -0.062 0.000 0.937 55 S HN 1.023 nan 8.310 nan 0.000 0.490 56 A N 3.722 126.541 122.820 -0.002 0.000 2.422 56 A HA 0.617 4.938 4.320 0.000 0.000 0.302 56 A C -0.413 177.184 177.584 0.022 0.000 1.041 56 A CA -0.974 51.066 52.037 0.005 0.000 0.708 56 A CB 0.993 19.994 19.000 0.000 0.000 1.257 56 A HN 0.800 nan 8.150 nan 0.000 0.414 57 E N 1.380 121.596 120.200 0.026 0.000 2.313 57 E HA 0.538 4.888 4.350 0.000 0.000 0.272 57 E C -0.059 176.556 176.600 0.024 0.000 1.038 57 E CA -0.714 55.706 56.400 0.034 0.000 0.863 57 E CB 1.288 31.014 29.700 0.044 0.000 1.060 57 E HN 0.568 nan 8.360 nan 0.000 0.402 58 V N 0.495 120.424 119.914 0.024 0.000 2.904 58 V HA 0.117 4.237 4.120 0.000 0.000 0.305 58 V C 1.054 177.158 176.094 0.016 0.000 1.067 58 V CA -0.753 61.556 62.300 0.015 0.000 1.044 58 V CB 1.312 33.141 31.823 0.010 0.000 1.050 58 V HN 0.685 nan 8.190 nan 0.000 0.475 59 V N 1.397 121.317 119.914 0.010 0.000 2.379 59 V HA -0.031 4.090 4.120 0.000 0.000 0.243 59 V C 1.731 177.832 176.094 0.011 0.000 1.035 59 V CA 1.953 64.259 62.300 0.011 0.000 1.035 59 V CB 0.298 32.126 31.823 0.007 0.000 0.673 59 V HN 1.065 nan 8.190 nan 0.000 0.457 60 S N -0.752 114.951 115.700 0.005 0.000 2.593 60 S HA 0.259 4.730 4.470 0.000 0.000 0.269 60 S C 0.483 175.091 174.600 0.013 0.000 1.334 60 S CA -0.184 58.019 58.200 0.005 0.000 1.015 60 S CB 0.821 64.018 63.200 -0.005 0.000 0.912 60 S HN 0.286 nan 8.310 nan 0.000 0.541 61 L N 1.515 122.749 121.223 0.019 0.000 2.781 61 L HA 0.301 4.641 4.340 0.000 0.000 0.245 61 L C 0.331 177.226 176.870 0.041 0.000 1.118 61 L CA -0.178 54.679 54.840 0.029 0.000 0.918 61 L CB 0.003 42.078 42.059 0.026 0.000 1.246 61 L HN 0.725 nan 8.230 nan 0.000 0.526 62 D N -1.694 118.730 120.400 0.039 0.000 2.313 62 D HA -0.064 4.576 4.640 0.000 0.000 0.247 62 D C 1.185 177.533 176.300 0.081 0.000 1.094 62 D CA -0.427 53.612 54.000 0.065 0.000 0.925 62 D CB 0.778 41.609 40.800 0.051 0.000 1.188 62 D HN 0.115 nan 8.370 nan 0.000 0.430 63 Y N 1.474 121.776 120.300 0.004 0.000 2.128 63 Y HA -0.222 4.329 4.550 0.000 0.000 0.284 63 Y C 1.825 177.728 175.900 0.004 0.000 1.154 63 Y CA 2.083 60.185 58.100 0.004 0.000 1.149 63 Y CB -0.245 38.215 38.460 0.002 0.000 0.976 63 Y HN 0.564 nan 8.280 nan 0.000 0.505 64 E N -0.142 119.947 120.200 -0.185 0.000 2.051 64 E HA -0.084 4.266 4.350 0.000 0.000 0.192 64 E C 2.480 178.963 176.600 -0.196 0.000 0.991 64 E CA 1.506 57.747 56.400 -0.264 0.000 0.799 64 E CB -0.894 28.771 29.700 -0.058 0.000 0.748 64 E HN 0.612 nan 8.360 nan 0.000 0.449 65 G N 0.054 108.794 108.800 -0.100 0.000 2.408 65 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 65 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 65 G C 1.550 176.403 174.900 -0.078 0.000 1.150 65 G CA 0.811 45.870 45.100 -0.069 0.000 0.776 65 G HN 0.129 nan 8.290 nan 0.000 0.542 66 M N -0.229 119.319 119.600 -0.086 0.000 2.117 66 M HA -0.043 4.437 4.480 0.000 0.000 0.262 66 M C 2.656 178.895 176.300 -0.102 0.000 1.065 66 M CA 1.040 56.299 55.300 -0.068 0.000 1.114 66 M CB -0.321 32.258 32.600 -0.034 0.000 1.361 66 M HN 0.166 nan 8.290 nan 0.000 0.408 67 V N 0.027 119.819 119.914 -0.203 0.000 2.358 67 V HA -0.240 3.880 4.120 0.000 0.000 0.246 67 V C 2.443 178.460 176.094 -0.128 0.000 1.047 67 V CA 1.765 63.947 62.300 -0.196 0.000 1.035 67 V CB -0.488 31.123 31.823 -0.354 0.000 0.658 67 V HN 0.421 nan 8.190 nan 0.000 0.452 68 R N -0.241 120.181 120.500 -0.130 0.000 2.094 68 R HA -0.210 4.131 4.340 0.000 0.000 0.239 68 R C 2.318 178.585 176.300 -0.054 0.000 1.137 68 R CA 2.416 58.468 56.100 -0.081 0.000 0.943 68 R CB -0.527 29.728 30.300 -0.074 0.000 0.850 68 R HN 0.740 nan 8.270 nan 0.000 0.433 69 E N -0.014 120.157 120.200 -0.049 0.000 2.107 69 E HA -0.044 4.307 4.350 0.000 0.000 0.191 69 E C 1.813 178.400 176.600 -0.022 0.000 0.982 69 E CA 1.112 57.495 56.400 -0.029 0.000 0.809 69 E CB -0.566 29.120 29.700 -0.022 0.000 0.756 69 E HN 0.600 nan 8.360 nan 0.000 0.459 70 A N 0.895 123.699 122.820 -0.027 0.000 1.908 70 A HA -0.187 4.133 4.320 0.000 0.000 0.218 70 A C 2.399 179.975 177.584 -0.013 0.000 1.181 70 A CA 1.756 53.785 52.037 -0.014 0.000 0.627 70 A CB -0.363 18.628 19.000 -0.015 0.000 0.818 70 A HN 0.446 nan 8.150 nan 0.000 0.445 71 R N -0.688 119.798 120.500 -0.024 0.000 2.081 71 R HA -0.167 4.173 4.340 0.000 0.000 0.235 71 R C 2.339 178.630 176.300 -0.015 0.000 1.131 71 R CA 1.625 57.713 56.100 -0.020 0.000 0.960 71 R CB -0.289 29.995 30.300 -0.027 0.000 0.856 71 R HN 0.840 nan 8.270 nan 0.000 0.436 72 E N 0.956 121.146 120.200 -0.016 0.000 2.051 72 E HA -0.207 4.143 4.350 0.000 0.000 0.192 72 E C 2.327 178.922 176.600 -0.008 0.000 0.991 72 E CA 1.536 57.928 56.400 -0.012 0.000 0.799 72 E CB -0.214 29.478 29.700 -0.013 0.000 0.748 72 E HN 0.263 nan 8.360 nan 0.000 0.449 73 L N 1.088 122.308 121.223 -0.005 0.000 2.083 73 L HA 0.097 4.437 4.340 0.000 0.000 0.209 73 L C 2.748 179.619 176.870 0.003 0.000 1.083 73 L CA 2.372 57.213 54.840 0.001 0.000 0.752 73 L CB -2.022 40.039 42.059 0.004 0.000 0.899 73 L HN 0.459 nan 8.230 nan 0.000 0.433 74 A N -1.403 121.418 122.820 0.002 0.000 2.019 74 A HA -0.245 4.075 4.320 0.000 0.000 0.219 74 A C 2.202 179.783 177.584 -0.005 0.000 1.164 74 A CA 1.374 53.413 52.037 0.003 0.000 0.644 74 A CB -0.575 18.427 19.000 0.003 0.000 0.805 74 A HN 0.799 nan 8.150 nan 0.000 0.449 75 Q N -0.583 119.212 119.800 -0.008 0.000 2.364 75 Q HA -0.059 4.281 4.340 0.000 0.000 0.209 75 Q C 1.751 177.745 176.000 -0.010 0.000 0.977 75 Q CA 0.985 56.781 55.803 -0.011 0.000 0.885 75 Q CB -0.327 28.404 28.738 -0.011 0.000 0.941 75 Q HN 0.766 nan 8.270 nan 0.000 0.464 76 I N -0.544 120.024 120.570 -0.004 0.000 2.226 76 I HA -0.156 4.014 4.170 0.000 0.000 0.245 76 I C 1.070 177.189 176.117 0.003 0.000 1.100 76 I CA 0.582 61.883 61.300 0.001 0.000 1.374 76 I CB 0.223 38.227 38.000 0.007 0.000 1.057 76 I HN -0.063 nan 8.210 nan 0.000 0.413 77 S N -1.374 114.326 115.700 0.000 0.000 2.565 77 S HA 0.182 4.652 4.470 0.000 0.000 0.274 77 S C 0.134 174.703 174.600 -0.053 0.000 1.144 77 S CA -0.706 57.488 58.200 -0.011 0.000 0.849 77 S CB 1.170 64.406 63.200 0.060 0.000 1.103 77 S HN 0.200 nan 8.310 nan 0.000 0.455 78 E N 1.104 121.207 120.200 -0.163 0.000 2.265 78 E HA -0.125 4.225 4.350 0.000 0.000 0.196 78 E C 0.327 176.807 176.600 -0.200 0.000 0.996 78 E CA 1.208 57.477 56.400 -0.218 0.000 0.832 78 E CB -0.103 29.396 29.700 -0.335 0.000 0.756 78 E HN 0.658 nan 8.360 nan 0.000 0.491 79 Y N 0.319 120.618 120.300 -0.001 0.000 2.519 79 Y HA 0.017 4.567 4.550 0.000 0.000 0.287 79 Y C 0.972 176.863 175.900 -0.015 0.000 1.128 79 Y CA -0.115 57.980 58.100 -0.008 0.000 1.282 79 Y CB 0.082 38.522 38.460 -0.032 0.000 1.027 79 Y HN -0.209 nan 8.280 nan 0.000 0.551 80 V N 1.823 121.807 119.914 0.116 0.000 2.585 80 V HA 0.097 4.217 4.120 0.000 0.000 0.296 80 V C 0.041 176.179 176.094 0.073 0.000 1.035 80 V CA -0.481 61.860 62.300 0.067 0.000 1.084 80 V CB 0.986 32.833 31.823 0.040 0.000 0.953 80 V HN -0.023 nan 8.190 nan 0.000 0.483 81 V N 6.930 126.883 119.914 0.065 0.000 2.540 81 V HA 0.561 4.681 4.120 0.000 0.000 0.302 81 V C -0.459 175.681 176.094 0.076 0.000 1.035 81 V CA -0.769 61.595 62.300 0.106 0.000 0.873 81 V CB 1.830 33.776 31.823 0.206 0.000 0.992 81 V HN 0.647 nan 8.190 nan 0.000 0.428 82 I N 5.503 126.124 120.570 0.085 0.000 2.325 82 I HA 0.406 4.576 4.170 0.000 0.000 0.291 82 I C 0.542 176.706 176.117 0.078 0.000 1.019 82 I CA -0.261 61.077 61.300 0.063 0.000 1.302 82 I CB 0.844 38.873 38.000 0.048 0.000 1.401 82 I HN 0.669 nan 8.210 nan 0.000 0.485 83 K N 6.311 126.751 120.400 0.066 0.000 2.349 83 K HA 0.427 4.747 4.320 0.000 0.000 0.288 83 K C -0.598 176.042 176.600 0.067 0.000 1.058 83 K CA -0.261 56.072 56.287 0.077 0.000 0.953 83 K CB 1.049 33.594 32.500 0.074 0.000 0.997 83 K HN 0.381 nan 8.250 nan 0.000 0.477 84 I N 5.617 126.230 120.570 0.072 0.000 2.436 84 I HA 0.289 4.459 4.170 0.000 0.000 0.289 84 I C -2.354 173.793 176.117 0.051 0.000 1.010 84 I CA -3.247 58.088 61.300 0.058 0.000 1.098 84 I CB 1.302 39.338 38.000 0.060 0.000 1.266 84 I HN 0.298 nan 8.210 nan 0.000 0.434 85 P HA 0.141 nan 4.420 nan 0.000 0.271 85 P C -0.083 177.227 177.300 0.018 0.000 1.218 85 P CA -0.548 62.566 63.100 0.023 0.000 0.780 85 P CB 0.501 32.216 31.700 0.024 0.000 0.901 86 M N 3.775 123.374 119.600 -0.001 0.000 2.685 86 M HA 0.180 4.660 4.480 0.000 0.000 0.316 86 M C -0.500 175.807 176.300 0.011 0.000 1.523 86 M CA 0.681 55.983 55.300 0.004 0.000 1.472 86 M CB -1.508 31.087 32.600 -0.009 0.000 1.525 86 M HN 0.431 nan 8.290 nan 0.000 0.471 87 T N 2.273 116.837 114.554 0.017 0.000 2.841 87 T HA 0.662 5.012 4.350 0.000 0.000 0.296 87 T C -2.473 172.236 174.700 0.015 0.000 1.166 87 T CA -1.508 60.601 62.100 0.016 0.000 1.007 87 T CB 1.388 70.269 68.868 0.021 0.000 1.253 87 T HN 0.231 nan 8.240 nan 0.000 0.511 88 P HA -0.061 nan 4.420 nan 0.000 0.215 88 P C 0.929 178.230 177.300 0.002 0.000 1.157 88 P CA 1.176 64.273 63.100 -0.005 0.000 0.874 88 P CB -0.068 31.624 31.700 -0.013 0.000 0.790 89 D N -0.978 119.438 120.400 0.027 0.000 2.123 89 D HA -0.110 4.531 4.640 0.000 0.000 0.196 89 D C 2.253 178.630 176.300 0.128 0.000 0.992 89 D CA 1.704 55.753 54.000 0.080 0.000 0.833 89 D CB -1.114 39.751 40.800 0.108 0.000 0.954 89 D HN 0.119 nan 8.370 nan 0.000 0.455 90 G N 0.324 109.174 108.800 0.084 0.000 2.422 90 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 90 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 90 G C 1.747 176.691 174.900 0.074 0.000 1.146 90 G CA 0.361 45.508 45.100 0.079 0.000 0.769 90 G HN 0.291 nan 8.290 nan 0.000 0.547 91 I N -0.015 120.582 120.570 0.045 0.000 2.353 91 I HA -0.078 4.093 4.170 0.000 0.000 0.248 91 I C 2.695 178.830 176.117 0.030 0.000 1.119 91 I CA 1.041 62.355 61.300 0.024 0.000 1.417 91 I CB -0.180 37.817 38.000 -0.005 0.000 1.078 91 I HN 0.133 nan 8.210 nan 0.000 0.421 92 K N 1.235 121.648 120.400 0.021 0.000 2.057 92 K HA -0.185 4.135 4.320 0.000 0.000 0.207 92 K C 2.216 178.941 176.600 0.208 0.000 1.049 92 K CA 1.508 57.779 56.287 -0.026 0.000 0.931 92 K CB -0.095 32.237 32.500 -0.281 0.000 0.714 92 K HN 0.292 nan 8.250 nan 0.000 0.440 93 A N 0.408 123.438 122.820 0.349 0.000 1.902 93 A HA -0.124 4.196 4.320 0.000 0.000 0.217 93 A C 2.205 179.878 177.584 0.148 0.000 1.181 93 A CA 1.649 53.863 52.037 0.295 0.000 0.623 93 A CB -0.617 18.477 19.000 0.157 0.000 0.818 93 A HN 0.155 nan 8.150 nan 0.000 0.443 94 V N 0.719 120.694 119.914 0.101 0.000 2.343 94 V HA -0.263 3.857 4.120 0.000 0.000 0.247 94 V C 2.606 178.730 176.094 0.050 0.000 1.051 94 V CA 2.247 64.582 62.300 0.060 0.000 1.036 94 V CB -0.679 31.167 31.823 0.038 0.000 0.654 94 V HN 0.608 nan 8.190 nan 0.000 0.451 95 K N 0.071 120.501 120.400 0.051 0.000 2.032 95 K HA -0.215 4.105 4.320 0.000 0.000 0.209 95 K C 2.198 178.830 176.600 0.054 0.000 1.048 95 K CA 2.333 58.641 56.287 0.034 0.000 0.927 95 K CB -0.517 31.991 32.500 0.013 0.000 0.712 95 K HN 0.483 nan 8.250 nan 0.000 0.441 96 T N 1.943 116.560 114.554 0.104 0.000 2.737 96 T HA -0.040 4.311 4.350 0.000 0.000 0.265 96 T C 1.943 176.678 174.700 0.059 0.000 1.038 96 T CA 1.149 63.313 62.100 0.106 0.000 1.144 96 T CB -0.049 68.940 68.868 0.202 0.000 0.866 96 T HN 0.164 nan 8.240 nan 0.000 0.434 97 L N 0.776 122.030 121.223 0.052 0.000 2.093 97 L HA -0.083 4.258 4.340 0.000 0.000 0.208 97 L C 2.841 179.725 176.870 0.023 0.000 1.085 97 L CA 0.928 55.785 54.840 0.029 0.000 0.755 97 L CB -0.556 41.520 42.059 0.028 0.000 0.904 97 L HN 0.242 nan 8.230 nan 0.000 0.435 98 S N 0.366 116.080 115.700 0.024 0.000 2.359 98 S HA -0.216 4.255 4.470 0.000 0.000 0.224 98 S C 2.199 176.805 174.600 0.010 0.000 1.035 98 S CA 1.292 59.500 58.200 0.012 0.000 1.018 98 S CB -0.432 62.771 63.200 0.005 0.000 0.876 98 S HN 0.506 nan 8.310 nan 0.000 0.448 99 A N 1.480 124.308 122.820 0.015 0.000 2.019 99 A HA -0.127 4.193 4.320 0.000 0.000 0.219 99 A C 1.772 179.362 177.584 0.010 0.000 1.164 99 A CA 1.187 53.231 52.037 0.012 0.000 0.644 99 A CB -0.383 18.628 19.000 0.018 0.000 0.805 99 A HN 0.614 nan 8.150 nan 0.000 0.449 100 E N -1.322 118.885 120.200 0.011 0.000 2.465 100 E HA 0.297 4.648 4.350 0.000 0.000 0.191 100 E C 0.974 177.576 176.600 0.004 0.000 1.053 100 E CA 0.177 56.581 56.400 0.006 0.000 0.869 100 E CB -0.069 29.634 29.700 0.005 0.000 0.977 100 E HN 0.690 nan 8.360 nan 0.000 0.483 101 G N 2.078 110.881 108.800 0.005 0.000 2.153 101 G HA2 -0.292 3.669 3.960 0.000 0.000 0.252 101 G HA3 -0.292 3.669 3.960 0.000 0.000 0.252 101 G C 0.195 175.099 174.900 0.007 0.000 0.994 101 G CA -0.015 45.086 45.100 0.003 0.000 0.698 101 G HN 0.282 nan 8.290 nan 0.000 0.521 102 I N 0.687 121.264 120.570 0.012 0.000 2.331 102 I HA 0.254 4.424 4.170 0.000 0.000 0.292 102 I C 0.757 176.895 176.117 0.034 0.000 0.998 102 I CA -0.581 60.731 61.300 0.020 0.000 1.267 102 I CB 1.138 39.147 38.000 0.015 0.000 1.386 102 I HN -0.027 nan 8.210 nan 0.000 0.476 103 K N 4.608 125.040 120.400 0.053 0.000 2.270 103 K HA 0.336 4.656 4.320 0.000 0.000 0.276 103 K C -0.025 176.644 176.600 0.114 0.000 1.023 103 K CA -0.190 56.147 56.287 0.083 0.000 0.955 103 K CB 0.982 33.559 32.500 0.129 0.000 0.975 103 K HN 0.671 nan 8.250 nan 0.000 0.471 104 T N -0.692 113.939 114.554 0.129 0.000 2.900 104 T HA 0.333 4.684 4.350 0.000 0.000 0.295 104 T C -0.780 174.062 174.700 0.237 0.000 1.044 104 T CA -1.073 61.113 62.100 0.143 0.000 0.995 104 T CB 1.514 70.434 68.868 0.087 0.000 1.072 104 T HN 0.418 nan 8.240 nan 0.000 0.473 105 N N 1.801 120.633 118.700 0.219 0.000 2.576 105 N HA 0.323 5.063 4.740 0.000 0.000 0.269 105 N C -1.259 174.349 175.510 0.162 0.000 1.058 105 N CA -0.570 52.633 53.050 0.255 0.000 0.860 105 N CB 1.410 40.022 38.487 0.209 0.000 1.249 105 N HN 0.584 nan 8.380 nan 0.000 0.525 106 V N 2.608 122.609 119.914 0.144 0.000 2.455 106 V HA 0.309 4.430 4.120 0.000 0.000 0.273 106 V C 0.956 177.100 176.094 0.084 0.000 1.045 106 V CA -0.000 62.354 62.300 0.091 0.000 0.976 106 V CB 0.799 32.661 31.823 0.064 0.000 0.993 106 V HN 0.627 nan 8.190 nan 0.000 0.475 107 T N 4.521 119.112 114.554 0.060 0.000 2.927 107 T HA 0.633 4.983 4.350 0.000 0.000 0.286 107 T C 0.153 174.760 174.700 -0.155 0.000 1.040 107 T CA -0.547 61.590 62.100 0.063 0.000 1.010 107 T CB 0.642 69.607 68.868 0.161 0.000 1.177 107 T HN 0.622 nan 8.240 nan 0.000 0.546 108 L N 0.773 121.644 121.223 -0.586 0.000 3.597 108 L HA -0.117 4.224 4.340 0.000 0.000 0.440 108 L C -0.499 176.052 176.870 -0.532 0.000 1.277 108 L CA -0.226 54.108 54.840 -0.843 0.000 0.852 108 L CB -1.890 40.011 42.059 -0.263 0.000 1.708 108 L HN 0.242 nan 8.230 nan 0.000 0.885 109 V N 0.335 119.839 119.914 -0.684 0.000 2.370 109 V HA 0.304 4.424 4.120 0.000 0.000 0.279 109 V C 0.588 176.286 176.094 -0.660 0.000 1.029 109 V CA 0.122 62.185 62.300 -0.394 0.000 0.870 109 V CB 1.302 33.011 31.823 -0.190 0.000 0.984 109 V HN 0.282 nan 8.190 nan 0.000 0.451 110 F N 2.003 121.908 119.950 -0.076 0.000 2.798 110 F HA 0.296 4.823 4.527 0.001 0.000 0.328 110 F C 0.989 176.778 175.800 -0.019 0.000 1.098 110 F CA -0.026 57.950 58.000 -0.039 0.000 1.172 110 F CB 0.882 39.850 39.000 -0.053 0.000 1.072 110 F HN 0.551 nan 8.300 nan 0.000 0.555 111 S N -1.234 114.523 115.700 0.094 0.000 2.556 111 S HA 0.490 4.960 4.470 0.000 0.000 0.271 111 S C -2.556 172.061 174.600 0.028 0.000 1.135 111 S CA -1.331 56.909 58.200 0.066 0.000 0.858 111 S CB 2.089 65.334 63.200 0.074 0.000 1.114 111 S HN -0.237 nan 8.310 nan 0.000 0.468 112 P HA 0.057 nan 4.420 nan 0.000 0.218 112 P C 1.585 178.920 177.300 0.058 0.000 1.149 112 P CA 1.760 64.882 63.100 0.036 0.000 0.817 112 P CB -0.177 31.553 31.700 0.051 0.000 0.785 113 A N -0.026 122.825 122.820 0.051 0.000 1.883 113 A HA -0.281 4.040 4.320 0.000 0.000 0.217 113 A C 2.304 179.908 177.584 0.032 0.000 1.186 113 A CA 1.751 53.815 52.037 0.045 0.000 0.624 113 A CB -1.440 17.582 19.000 0.037 0.000 0.822 113 A HN 0.173 nan 8.150 nan 0.000 0.444 114 Q N -0.845 118.972 119.800 0.028 0.000 2.096 114 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 114 Q C 2.408 178.417 176.000 0.016 0.000 0.982 114 Q CA 1.470 57.283 55.803 0.016 0.000 0.850 114 Q CB -0.397 28.352 28.738 0.018 0.000 0.901 114 Q HN 0.698 nan 8.270 nan 0.000 0.422 115 A N 0.588 123.424 122.820 0.028 0.000 1.972 115 A HA -0.168 4.152 4.320 0.000 0.000 0.219 115 A C 1.971 179.647 177.584 0.153 0.000 1.169 115 A CA 1.035 53.115 52.037 0.072 0.000 0.635 115 A CB -0.552 18.439 19.000 -0.014 0.000 0.810 115 A HN 0.312 nan 8.150 nan 0.000 0.446 116 I N -0.228 120.397 120.570 0.092 0.000 2.163 116 I HA -0.255 3.915 4.170 0.000 0.000 0.240 116 I C 2.335 178.340 176.117 -0.187 0.000 1.081 116 I CA 1.129 62.406 61.300 -0.038 0.000 1.353 116 I CB -0.329 37.686 38.000 0.025 0.000 1.054 116 I HN 0.296 nan 8.210 nan 0.000 0.407 117 L N 0.482 121.650 121.223 -0.092 0.000 2.042 117 L HA -0.227 4.113 4.340 0.000 0.000 0.210 117 L C 2.907 179.709 176.870 -0.114 0.000 1.076 117 L CA 1.394 56.174 54.840 -0.099 0.000 0.749 117 L CB -1.025 41.005 42.059 -0.048 0.000 0.893 117 L HN 0.271 nan 8.230 nan 0.000 0.432 118 A N 0.480 123.255 122.820 -0.074 0.000 1.873 118 A HA -0.236 4.084 4.320 0.000 0.000 0.218 118 A C 2.577 180.082 177.584 -0.132 0.000 1.193 118 A CA 2.166 54.172 52.037 -0.052 0.000 0.629 118 A CB -0.802 18.212 19.000 0.022 0.000 0.826 118 A HN 0.419 nan 8.150 nan 0.000 0.447 119 A N -0.671 121.987 122.820 -0.269 0.000 1.877 119 A HA -0.148 4.172 4.320 0.000 0.000 0.216 119 A C 2.112 179.380 177.584 -0.527 0.000 1.186 119 A CA 1.771 53.474 52.037 -0.557 0.000 0.620 119 A CB -0.394 17.802 19.000 -1.339 0.000 0.822 119 A HN 0.406 nan 8.150 nan 0.000 0.443 120 K N -0.211 119.875 120.400 -0.523 0.000 2.147 120 K HA -0.053 4.268 4.320 0.000 0.000 0.205 120 K C 2.078 178.584 176.600 -0.156 0.000 1.049 120 K CA 1.203 57.310 56.287 -0.301 0.000 0.936 120 K CB -0.482 31.878 32.500 -0.233 0.000 0.722 120 K HN 0.465 nan 8.250 nan 0.000 0.446 121 A N 0.224 122.965 122.820 -0.133 0.000 2.119 121 A HA 0.115 4.435 4.320 0.000 0.000 0.217 121 A C 1.343 178.893 177.584 -0.058 0.000 1.153 121 A CA 1.321 53.314 52.037 -0.073 0.000 0.692 121 A CB -0.178 18.792 19.000 -0.050 0.000 0.799 121 A HN 0.408 nan 8.150 nan 0.000 0.458 122 G N -2.155 106.594 108.800 -0.084 0.000 2.135 122 G HA2 0.201 4.161 3.960 0.000 0.000 0.183 122 G HA3 0.201 4.161 3.960 0.000 0.000 0.183 122 G C 0.306 175.176 174.900 -0.049 0.000 1.004 122 G CA 0.099 45.161 45.100 -0.062 0.000 0.677 122 G HN 1.494 nan 8.290 nan 0.000 0.512 123 A N -0.158 122.633 122.820 -0.048 0.000 2.531 123 A HA 0.605 4.926 4.320 0.000 0.000 0.236 123 A C 1.622 179.177 177.584 -0.048 0.000 1.062 123 A CA 1.566 53.596 52.037 -0.012 0.000 0.760 123 A CB 0.264 19.279 19.000 0.026 0.000 0.995 123 A HN 0.773 nan 8.150 nan 0.000 0.501 124 T N 0.935 115.451 114.554 -0.065 0.000 2.812 124 T HA 0.076 4.426 4.350 0.000 0.000 0.264 124 T C -0.165 174.239 174.700 -0.492 0.000 1.042 124 T CA 1.652 63.584 62.100 -0.279 0.000 1.140 124 T CB -0.296 68.409 68.868 -0.271 0.000 0.870 124 T HN 0.584 nan 8.240 nan 0.000 0.445 125 Y N -1.026 119.336 120.300 0.104 0.000 2.576 125 Y HA 0.677 5.227 4.550 0.000 0.000 0.346 125 Y C -0.479 175.488 175.900 0.112 0.000 1.018 125 Y CA -1.361 56.812 58.100 0.123 0.000 1.050 125 Y CB 1.646 40.191 38.460 0.142 0.000 1.280 125 Y HN -0.222 nan 8.280 nan 0.000 0.474 126 V N 1.095 121.178 119.914 0.283 0.000 2.735 126 V HA 0.645 4.765 4.120 0.000 0.000 0.310 126 V C -1.035 175.138 176.094 0.132 0.000 1.061 126 V CA -0.435 61.970 62.300 0.176 0.000 0.913 126 V CB 2.143 34.060 31.823 0.156 0.000 1.005 126 V HN 0.788 nan 8.190 nan 0.000 0.428 127 S N 7.411 123.176 115.700 0.108 0.000 2.406 127 S HA 0.475 4.945 4.470 0.000 0.000 0.224 127 S C -2.810 171.867 174.600 0.129 0.000 1.426 127 S CA -0.916 57.355 58.200 0.118 0.000 1.179 127 S CB 1.281 64.597 63.200 0.192 0.000 1.042 127 S HN 0.657 nan 8.310 nan 0.000 0.479 128 P HA 0.238 nan 4.420 nan 0.000 0.276 128 P C -0.783 176.550 177.300 0.055 0.000 1.230 128 P CA -0.406 62.665 63.100 -0.049 0.000 0.776 128 P CB 0.197 31.834 31.700 -0.105 0.000 0.888 129 F N 2.906 122.565 119.950 -0.485 0.000 2.406 129 F HA 0.081 4.608 4.527 0.000 0.000 0.358 129 F C 1.528 177.226 175.800 -0.169 0.000 1.161 129 F CA -0.540 57.253 58.000 -0.345 0.000 1.185 129 F CB -0.465 38.267 39.000 -0.447 0.000 1.421 129 F HN 0.069 nan 8.300 nan 0.000 0.576 130 V N 2.683 122.555 119.914 -0.069 0.000 2.244 130 V HA -0.207 3.913 4.120 0.000 0.000 0.244 130 V C 2.422 178.466 176.094 -0.084 0.000 1.042 130 V CA 2.366 64.582 62.300 -0.141 0.000 1.006 130 V CB -1.003 30.608 31.823 -0.353 0.000 0.641 130 V HN 0.819 nan 8.190 nan 0.000 0.446 131 G N -0.508 108.244 108.800 -0.081 0.000 2.442 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 131 G C 1.756 176.754 174.900 0.163 0.000 1.141 131 G CA 0.708 45.874 45.100 0.110 0.000 0.763 131 G HN 0.417 nan 8.290 nan 0.000 0.554 132 R N -0.885 119.742 120.500 0.212 0.000 2.092 132 R HA 0.097 4.438 4.340 0.000 0.000 0.231 132 R C 2.647 179.090 176.300 0.238 0.000 1.119 132 R CA 0.957 57.221 56.100 0.274 0.000 0.970 132 R CB -0.241 30.352 30.300 0.488 0.000 0.864 132 R HN 0.275 nan 8.270 nan 0.000 0.440 133 M N 0.546 120.307 119.600 0.267 0.000 2.132 133 M HA -0.122 4.358 4.480 0.000 0.000 0.263 133 M C 1.280 177.657 176.300 0.128 0.000 1.065 133 M CA 1.497 56.916 55.300 0.198 0.000 1.122 133 M CB -0.672 32.051 32.600 0.205 0.000 1.365 133 M HN -0.023 nan 8.290 nan 0.000 0.411 134 D N 0.930 121.405 120.400 0.126 0.000 2.133 134 D HA -0.171 4.469 4.640 0.000 0.000 0.195 134 D C 1.347 177.715 176.300 0.115 0.000 0.997 134 D CA 1.331 55.409 54.000 0.129 0.000 0.840 134 D CB -0.225 40.693 40.800 0.196 0.000 0.947 134 D HN 0.289 nan 8.370 nan 0.000 0.452 135 D N -0.729 119.742 120.400 0.118 0.000 2.317 135 D HA 0.004 4.644 4.640 0.000 0.000 0.211 135 D C 1.708 178.047 176.300 0.065 0.000 0.966 135 D CA 0.144 54.199 54.000 0.092 0.000 0.876 135 D CB -0.017 40.841 40.800 0.097 0.000 0.927 135 D HN 0.253 nan 8.370 nan 0.000 0.519 136 L N -0.280 120.981 121.223 0.064 0.000 2.552 136 L HA 0.033 4.373 4.340 0.000 0.000 0.227 136 L C 0.607 177.501 176.870 0.040 0.000 1.146 136 L CA 0.111 54.976 54.840 0.040 0.000 0.858 136 L CB -0.154 41.923 42.059 0.031 0.000 0.969 136 L HN -0.150 nan 8.230 nan 0.000 0.451 137 S N -0.113 115.618 115.700 0.051 0.000 3.561 137 S HA -0.236 4.235 4.470 0.000 0.000 0.318 137 S C 0.708 175.334 174.600 0.043 0.000 1.181 137 S CA 1.064 59.292 58.200 0.046 0.000 0.916 137 S CB -1.522 61.699 63.200 0.034 0.000 0.966 137 S HN 0.671 nan 8.310 nan 0.000 0.550 138 N N 1.382 120.111 118.700 0.049 0.000 2.230 138 N HA 0.154 4.894 4.740 0.000 0.000 0.202 138 N C -0.629 174.912 175.510 0.052 0.000 1.119 138 N CA 0.046 53.124 53.050 0.046 0.000 0.851 138 N CB 0.385 38.900 38.487 0.046 0.000 0.990 138 N HN 0.368 nan 8.380 nan 0.000 0.497 139 D N 0.003 120.438 120.400 0.058 0.000 4.465 139 D HA -0.109 4.532 4.640 0.000 0.000 0.244 139 D C 0.985 177.314 176.300 0.048 0.000 1.062 139 D CA 0.573 54.606 54.000 0.055 0.000 1.227 139 D CB -0.907 39.919 40.800 0.043 0.000 0.829 139 D HN 0.423 nan 8.370 nan 0.000 0.402 140 G N 2.529 111.357 108.800 0.046 0.000 2.422 140 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 140 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 140 G C 1.608 176.488 174.900 -0.034 0.000 1.140 140 G CA 0.732 45.840 45.100 0.014 0.000 0.775 140 G HN 0.471 nan 8.290 nan 0.000 0.545 141 M N 0.079 119.659 119.600 -0.032 0.000 2.229 141 M HA 0.064 4.544 4.480 0.000 0.000 0.264 141 M C 2.421 178.711 176.300 -0.016 0.000 1.063 141 M CA 0.770 56.048 55.300 -0.037 0.000 1.114 141 M CB -0.669 31.933 32.600 0.004 0.000 1.387 141 M HN 0.240 nan 8.290 nan 0.000 0.420 142 R N 0.807 121.309 120.500 0.003 0.000 2.075 142 R HA -0.152 4.188 4.340 0.000 0.000 0.232 142 R C 2.151 178.452 176.300 0.001 0.000 1.126 142 R CA 1.663 57.767 56.100 0.007 0.000 0.963 142 R CB -0.279 30.032 30.300 0.018 0.000 0.858 142 R HN 0.497 nan 8.270 nan 0.000 0.435 143 M N -0.479 119.123 119.600 0.003 0.000 2.175 143 M HA -0.085 4.396 4.480 0.000 0.000 0.264 143 M C 2.019 178.301 176.300 -0.031 0.000 1.063 143 M CA 1.465 56.765 55.300 -0.000 0.000 1.119 143 M CB -0.540 32.072 32.600 0.020 0.000 1.377 143 M HN 0.086 nan 8.290 nan 0.000 0.415 144 L N 1.351 122.545 121.223 -0.049 0.000 2.046 144 L HA 0.130 4.471 4.340 0.000 0.000 0.208 144 L C 2.428 179.258 176.870 -0.068 0.000 1.077 144 L CA 2.248 57.041 54.840 -0.078 0.000 0.747 144 L CB -1.204 40.801 42.059 -0.091 0.000 0.896 144 L HN 0.436 nan 8.230 nan 0.000 0.432 145 G N -1.282 107.493 108.800 -0.041 0.000 2.432 145 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 145 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 145 G C 1.461 176.350 174.900 -0.018 0.000 1.135 145 G CA 0.809 45.893 45.100 -0.027 0.000 0.767 145 G HN 0.530 nan 8.290 nan 0.000 0.550 146 E N -0.221 119.971 120.200 -0.013 0.000 2.107 146 E HA 0.008 4.359 4.350 0.000 0.000 0.191 146 E C 2.472 179.076 176.600 0.006 0.000 0.982 146 E CA 0.340 56.744 56.400 0.007 0.000 0.809 146 E CB -0.067 29.643 29.700 0.018 0.000 0.756 146 E HN 0.480 nan 8.360 nan 0.000 0.459 147 I N 0.456 120.994 120.570 -0.054 0.000 2.252 147 I HA -0.234 3.936 4.170 0.000 0.000 0.245 147 I C 2.316 178.333 176.117 -0.165 0.000 1.102 147 I CA 0.616 61.826 61.300 -0.150 0.000 1.385 147 I CB -0.166 37.663 38.000 -0.284 0.000 1.064 147 I HN -0.012 nan 8.210 nan 0.000 0.414 148 V N 0.990 120.835 119.914 -0.113 0.000 2.282 148 V HA -0.330 3.791 4.120 0.000 0.000 0.249 148 V C 2.567 178.693 176.094 0.054 0.000 1.057 148 V CA 2.368 64.650 62.300 -0.029 0.000 1.032 148 V CB -0.647 31.161 31.823 -0.025 0.000 0.645 148 V HN 0.454 nan 8.190 nan 0.000 0.447 149 E N 0.332 120.555 120.200 0.038 0.000 2.085 149 E HA -0.221 4.129 4.350 0.000 0.000 0.194 149 E C 1.907 178.558 176.600 0.086 0.000 0.994 149 E CA 1.849 58.275 56.400 0.044 0.000 0.801 149 E CB -0.387 29.330 29.700 0.027 0.000 0.743 149 E HN 0.622 nan 8.360 nan 0.000 0.453 150 I N -0.446 120.227 120.570 0.171 0.000 2.286 150 I HA -0.232 3.939 4.170 0.000 0.000 0.245 150 I C 1.737 178.129 176.117 0.458 0.000 1.104 150 I CA 0.804 62.290 61.300 0.310 0.000 1.397 150 I CB -0.252 37.997 38.000 0.415 0.000 1.072 150 I HN 0.168 nan 8.210 nan 0.000 0.417 151 Y N 1.307 121.744 120.300 0.229 0.000 2.242 151 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 151 Y C 2.464 178.407 175.900 0.071 0.000 1.137 151 Y CA 0.821 59.078 58.100 0.262 0.000 1.181 151 Y CB -0.907 37.696 38.460 0.238 0.000 0.989 151 Y HN 0.260 nan 8.280 nan 0.000 0.527 152 N N 0.102 118.906 118.700 0.173 0.000 2.188 152 N HA -0.153 4.587 4.740 0.000 0.000 0.184 152 N C 1.473 176.933 175.510 -0.082 0.000 1.018 152 N CA 1.046 54.117 53.050 0.035 0.000 0.858 152 N CB -0.561 37.935 38.487 0.014 0.000 0.989 152 N HN 0.298 nan 8.380 nan 0.000 0.426 153 N N 0.071 118.676 118.700 -0.159 0.000 2.205 153 N HA -0.128 4.612 4.740 0.000 0.000 0.186 153 N C 0.661 175.808 175.510 -0.606 0.000 1.015 153 N CA 1.051 53.840 53.050 -0.435 0.000 0.862 153 N CB -0.141 37.933 38.487 -0.687 0.000 0.986 153 N HN 0.389 nan 8.380 nan 0.000 0.429 154 Y N -1.470 118.642 120.300 -0.314 0.000 2.500 154 Y HA 0.350 4.900 4.550 0.000 0.000 0.246 154 Y C 1.367 176.910 175.900 -0.596 0.000 1.146 154 Y CA -0.171 57.575 58.100 -0.590 0.000 1.230 154 Y CB 0.160 37.910 38.460 -1.184 0.000 1.214 154 Y HN -0.036 nan 8.280 nan 0.000 0.526 155 G N 1.036 109.690 108.800 -0.243 0.000 2.356 155 G HA2 -0.337 3.623 3.960 0.000 0.000 0.296 155 G HA3 -0.337 3.623 3.960 0.000 0.000 0.296 155 G C -0.205 174.619 174.900 -0.127 0.000 1.022 155 G CA -0.153 44.867 45.100 -0.132 0.000 0.961 155 G HN 0.134 nan 8.290 nan 0.000 0.510 156 F N -0.036 119.854 119.950 -0.100 0.000 2.607 156 F HA 0.283 4.811 4.527 0.001 0.000 0.374 156 F C 1.680 177.381 175.800 -0.166 0.000 1.104 156 F CA 0.111 57.976 58.000 -0.225 0.000 1.296 156 F CB 0.574 39.232 39.000 -0.570 0.000 1.085 156 F HN 0.171 nan 8.300 nan 0.000 0.584 157 E N 0.177 120.422 120.200 0.076 0.000 2.204 157 E HA -0.080 4.271 4.350 0.000 0.000 0.194 157 E C 0.664 177.261 176.600 -0.005 0.000 0.989 157 E CA 0.773 57.185 56.400 0.020 0.000 0.824 157 E CB -0.616 29.084 29.700 0.000 0.000 0.756 157 E HN 0.521 nan 8.360 nan 0.000 0.477 158 T N 2.396 116.931 114.554 -0.032 0.000 2.933 158 T HA -0.012 4.338 4.350 0.000 0.000 0.306 158 T C 0.219 174.998 174.700 0.132 0.000 1.045 158 T CA 0.396 62.490 62.100 -0.009 0.000 1.143 158 T CB 0.339 69.188 68.868 -0.031 0.000 1.003 158 T HN 0.047 nan 8.240 nan 0.000 0.540 159 E N 1.863 122.118 120.200 0.092 0.000 2.204 159 E HA 0.386 4.737 4.350 0.000 0.000 0.276 159 E C -0.219 176.541 176.600 0.267 0.000 0.974 159 E CA -0.646 55.864 56.400 0.184 0.000 0.815 159 E CB 1.558 31.345 29.700 0.146 0.000 1.119 159 E HN 0.524 nan 8.360 nan 0.000 0.393 160 I N 3.615 124.300 120.570 0.193 0.000 2.315 160 I HA 0.231 4.401 4.170 0.000 0.000 0.291 160 I C -0.122 176.020 176.117 0.042 0.000 1.006 160 I CA -0.409 60.941 61.300 0.083 0.000 1.265 160 I CB 0.606 38.580 38.000 -0.044 0.000 1.387 160 I HN 0.319 nan 8.210 nan 0.000 0.475 161 I N 6.457 127.050 120.570 0.040 0.000 2.291 161 I HA 0.273 4.443 4.170 0.000 0.000 0.290 161 I C 0.754 176.829 176.117 -0.069 0.000 1.050 161 I CA -0.366 60.904 61.300 -0.051 0.000 1.245 161 I CB 1.121 39.103 38.000 -0.031 0.000 1.405 161 I HN 0.626 nan 8.210 nan 0.000 0.478 162 A N 5.874 128.633 122.820 -0.102 0.000 2.505 162 A HA 0.556 4.876 4.320 0.000 0.000 0.271 162 A C 0.446 177.945 177.584 -0.141 0.000 1.112 162 A CA 0.127 52.092 52.037 -0.120 0.000 0.781 162 A CB -0.140 18.786 19.000 -0.124 0.000 1.059 162 A HN 0.807 nan 8.150 nan 0.000 0.508 163 A N 2.275 124.990 122.820 -0.175 0.000 2.347 163 A HA 0.795 5.115 4.320 0.000 0.000 0.301 163 A C 0.913 178.279 177.584 -0.364 0.000 1.163 163 A CA 0.140 52.008 52.037 -0.282 0.000 0.860 163 A CB 0.503 19.273 19.000 -0.384 0.000 1.367 163 A HN 2.295 nan 8.150 nan 0.000 0.461 164 S N -0.833 114.578 115.700 -0.483 0.000 3.631 164 S HA -0.116 4.355 4.470 0.000 0.000 0.366 164 S C -0.012 174.500 174.600 -0.146 0.000 0.993 164 S CA 0.449 58.453 58.200 -0.326 0.000 1.167 164 S CB -1.742 61.288 63.200 -0.283 0.000 0.909 164 S HN 0.635 nan 8.310 nan 0.000 0.478 165 I N 2.475 122.981 120.570 -0.107 0.000 2.395 165 I HA 0.336 4.507 4.170 0.000 0.000 0.289 165 I C 1.540 177.676 176.117 0.032 0.000 1.023 165 I CA -0.056 61.251 61.300 0.011 0.000 1.350 165 I CB 1.136 39.115 38.000 -0.034 0.000 1.409 165 I HN 0.429 nan 8.210 nan 0.000 0.507 166 R N 4.463 124.978 120.500 0.025 0.000 2.394 166 R HA 0.181 4.521 4.340 0.000 0.000 0.220 166 R C -0.352 175.887 176.300 -0.103 0.000 0.887 166 R CA 0.033 56.100 56.100 -0.054 0.000 1.034 166 R CB 0.503 30.834 30.300 0.053 0.000 1.179 166 R HN 0.845 nan 8.270 nan 0.000 0.561 167 H N -3.873 115.096 119.070 -0.168 0.000 3.003 167 H HA 0.327 4.883 4.556 0.000 0.000 0.327 167 H C -2.689 172.565 175.328 -0.124 0.000 1.353 167 H CA -1.733 54.212 56.048 -0.172 0.000 1.142 167 H CB 0.795 30.410 29.762 -0.245 0.000 1.864 167 H HN -0.367 nan 8.280 nan 0.000 0.529 168 P HA -0.170 nan 4.420 nan 0.000 0.216 168 P C 1.404 178.756 177.300 0.086 0.000 1.150 168 P CA 1.498 64.628 63.100 0.050 0.000 0.837 168 P CB 0.148 31.867 31.700 0.030 0.000 0.786 169 M N -2.030 117.685 119.600 0.192 0.000 2.296 169 M HA -0.120 4.360 4.480 0.000 0.000 0.265 169 M C 1.862 178.279 176.300 0.196 0.000 1.064 169 M CA 1.608 57.011 55.300 0.173 0.000 1.109 169 M CB -1.745 30.951 32.600 0.161 0.000 1.396 169 M HN 0.083 nan 8.290 nan 0.000 0.430 170 H N -0.020 119.061 119.070 0.018 0.000 2.319 170 H HA -0.059 4.497 4.556 0.000 0.000 0.299 170 H C 2.348 177.628 175.328 -0.080 0.000 1.092 170 H CA 1.510 57.481 56.048 -0.128 0.000 1.302 170 H CB -0.768 28.780 29.762 -0.357 0.000 1.373 170 H HN 0.149 nan 8.280 nan 0.000 0.497 171 V N 0.037 119.990 119.914 0.065 0.000 2.307 171 V HA -0.184 3.936 4.120 0.000 0.000 0.245 171 V C 2.688 178.784 176.094 0.003 0.000 1.045 171 V CA 1.436 63.742 62.300 0.010 0.000 1.024 171 V CB -0.681 31.137 31.823 -0.008 0.000 0.651 171 V HN 0.198 nan 8.190 nan 0.000 0.449 172 V N -0.312 119.613 119.914 0.018 0.000 2.358 172 V HA -0.202 3.918 4.120 0.000 0.000 0.246 172 V C 2.444 178.544 176.094 0.011 0.000 1.047 172 V CA 1.797 64.101 62.300 0.007 0.000 1.035 172 V CB -0.611 31.220 31.823 0.013 0.000 0.658 172 V HN 0.579 nan 8.190 nan 0.000 0.452 173 E N 0.309 120.529 120.200 0.034 0.000 2.106 173 E HA -0.176 4.174 4.350 0.000 0.000 0.192 173 E C 2.348 178.949 176.600 0.001 0.000 0.984 173 E CA 1.293 57.710 56.400 0.027 0.000 0.806 173 E CB -0.243 29.491 29.700 0.057 0.000 0.750 173 E HN 0.589 nan 8.360 nan 0.000 0.458 174 A N 1.485 124.300 122.820 -0.009 0.000 1.930 174 A HA -0.081 4.239 4.320 0.000 0.000 0.217 174 A C 2.375 179.939 177.584 -0.033 0.000 1.175 174 A CA 1.618 53.635 52.037 -0.034 0.000 0.627 174 A CB -0.442 18.527 19.000 -0.052 0.000 0.815 174 A HN 0.281 nan 8.150 nan 0.000 0.443 175 A N -0.355 122.447 122.820 -0.030 0.000 1.930 175 A HA 0.018 4.339 4.320 0.000 0.000 0.217 175 A C 2.130 179.697 177.584 -0.029 0.000 1.175 175 A CA 1.341 53.358 52.037 -0.034 0.000 0.627 175 A CB -0.534 18.442 19.000 -0.039 0.000 0.815 175 A HN 0.459 nan 8.150 nan 0.000 0.443 176 L N -0.463 120.747 121.223 -0.021 0.000 2.141 176 L HA -0.169 4.171 4.340 0.000 0.000 0.209 176 L C 2.784 179.644 176.870 -0.016 0.000 1.094 176 L CA 1.674 56.503 54.840 -0.018 0.000 0.763 176 L CB -0.411 41.642 42.059 -0.010 0.000 0.908 176 L HN 0.713 nan 8.230 nan 0.000 0.437 177 M N -1.746 117.844 119.600 -0.017 0.000 2.556 177 M HA 0.292 4.772 4.480 0.000 0.000 0.245 177 M C 1.120 177.410 176.300 -0.016 0.000 1.128 177 M CA 1.082 56.373 55.300 -0.016 0.000 1.069 177 M CB 0.178 32.768 32.600 -0.018 0.000 1.469 177 M HN 0.102 nan 8.290 nan 0.000 0.494 178 G N 1.884 110.672 108.800 -0.020 0.000 2.204 178 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 178 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 178 G C -0.165 174.728 174.900 -0.012 0.000 1.062 178 G CA -0.019 45.072 45.100 -0.016 0.000 0.798 178 G HN 0.406 nan 8.290 nan 0.000 0.496 179 V N 0.597 120.496 119.914 -0.025 0.000 2.901 179 V HA 0.067 4.187 4.120 0.000 0.000 0.307 179 V C 1.714 177.794 176.094 -0.023 0.000 1.084 179 V CA 0.725 63.007 62.300 -0.030 0.000 1.184 179 V CB 0.778 32.568 31.823 -0.056 0.000 0.941 179 V HN 0.431 nan 8.190 nan 0.000 0.493 180 D N 2.477 122.875 120.400 -0.004 0.000 2.097 180 D HA 0.016 4.656 4.640 0.000 0.000 0.197 180 D C 0.314 176.582 176.300 -0.054 0.000 0.984 180 D CA 1.671 55.675 54.000 0.007 0.000 0.826 180 D CB 0.347 41.184 40.800 0.062 0.000 0.973 180 D HN 0.421 nan 8.370 nan 0.000 0.460 181 I N -0.021 120.481 120.570 -0.113 0.000 2.722 181 I HA 0.182 4.352 4.170 0.000 0.000 0.295 181 I C -0.946 175.034 176.117 -0.228 0.000 1.161 181 I CA -0.755 60.385 61.300 -0.266 0.000 1.032 181 I CB 3.337 41.037 38.000 -0.501 0.000 1.244 181 I HN -0.382 nan 8.210 nan 0.000 0.421 182 V N 3.324 123.101 119.914 -0.229 0.000 2.487 182 V HA 0.484 4.605 4.120 0.000 0.000 0.298 182 V C -0.210 175.802 176.094 -0.136 0.000 1.028 182 V CA -0.487 61.722 62.300 -0.152 0.000 0.860 182 V CB 1.949 33.717 31.823 -0.092 0.000 0.991 182 V HN 0.778 nan 8.190 nan 0.000 0.427 183 T N 7.437 121.936 114.554 -0.091 0.000 2.794 183 T HA 0.785 5.135 4.350 0.000 0.000 0.280 183 T C -0.560 174.140 174.700 -0.000 0.000 0.987 183 T CA -0.471 61.636 62.100 0.012 0.000 0.993 183 T CB 0.458 69.370 68.868 0.073 0.000 0.939 183 T HN 0.723 nan 8.240 nan 0.000 0.449 184 M N 3.895 123.523 119.600 0.047 0.000 2.575 184 M HA 0.672 5.152 4.480 0.000 0.000 0.284 184 M C -3.060 173.289 176.300 0.081 0.000 1.253 184 M CA -2.492 52.832 55.300 0.039 0.000 0.861 184 M CB 1.815 34.438 32.600 0.038 0.000 1.733 184 M HN 0.199 nan 8.290 nan 0.000 0.462 185 P HA 0.103 nan 4.420 nan 0.000 0.269 185 P C 0.009 177.422 177.300 0.188 0.000 1.215 185 P CA -0.247 62.924 63.100 0.118 0.000 0.780 185 P CB 0.344 32.094 31.700 0.083 0.000 0.898 186 F N 2.668 122.659 119.950 0.069 0.000 2.126 186 F HA -0.219 4.308 4.527 0.000 0.000 0.299 186 F C 2.185 178.049 175.800 0.107 0.000 1.096 186 F CA 2.070 60.133 58.000 0.105 0.000 1.255 186 F CB -1.093 37.962 39.000 0.092 0.000 0.997 186 F HN 0.352 nan 8.300 nan 0.000 0.479 187 A N -0.426 122.440 122.820 0.076 0.000 1.940 187 A HA -0.155 4.165 4.320 0.000 0.000 0.219 187 A C 2.316 179.866 177.584 -0.055 0.000 1.176 187 A CA 2.062 54.081 52.037 -0.029 0.000 0.631 187 A CB -1.331 17.693 19.000 0.040 0.000 0.814 187 A HN 0.262 nan 8.150 nan 0.000 0.446 188 V N -0.583 119.325 119.914 -0.010 0.000 2.379 188 V HA -0.194 3.926 4.120 0.000 0.000 0.245 188 V C 2.431 178.511 176.094 -0.024 0.000 1.044 188 V CA 1.690 63.985 62.300 -0.009 0.000 1.036 188 V CB -0.831 30.997 31.823 0.007 0.000 0.664 188 V HN 0.571 nan 8.190 nan 0.000 0.453 189 L N 0.431 121.641 121.223 -0.021 0.000 2.012 189 L HA -0.218 4.122 4.340 0.000 0.000 0.210 189 L C 2.523 179.390 176.870 -0.005 0.000 1.073 189 L CA 2.055 56.898 54.840 0.005 0.000 0.748 189 L CB -0.542 41.580 42.059 0.105 0.000 0.891 189 L HN 0.362 nan 8.230 nan 0.000 0.431 190 E N -0.540 119.538 120.200 -0.203 0.000 2.097 190 E HA -0.292 4.059 4.350 0.000 0.000 0.196 190 E C 2.174 178.761 176.600 -0.023 0.000 1.000 190 E CA 1.603 57.876 56.400 -0.211 0.000 0.804 190 E CB -0.185 29.306 29.700 -0.348 0.000 0.740 190 E HN 0.496 nan 8.360 nan 0.000 0.454 191 K N 0.557 120.936 120.400 -0.034 0.000 2.152 191 K HA -0.123 4.197 4.320 0.000 0.000 0.206 191 K C 2.195 178.805 176.600 0.016 0.000 1.048 191 K CA 0.831 57.112 56.287 -0.009 0.000 0.933 191 K CB -0.150 32.340 32.500 -0.018 0.000 0.721 191 K HN 0.166 nan 8.250 nan 0.000 0.447 192 L N -0.221 121.004 121.223 0.003 0.000 2.127 192 L HA -0.179 4.161 4.340 0.000 0.000 0.211 192 L C 2.074 178.868 176.870 -0.127 0.000 1.089 192 L CA 1.149 55.942 54.840 -0.078 0.000 0.757 192 L CB -0.499 41.465 42.059 -0.158 0.000 0.899 192 L HN 0.092 nan 8.230 nan 0.000 0.434 193 F N 0.210 120.055 119.950 -0.175 0.000 2.293 193 F HA -0.068 4.460 4.527 0.000 0.000 0.300 193 F C 1.476 177.215 175.800 -0.101 0.000 1.086 193 F CA 0.924 58.814 58.000 -0.183 0.000 1.375 193 F CB -0.201 38.635 39.000 -0.273 0.000 1.045 193 F HN -0.077 nan 8.300 nan 0.000 0.516 194 K N -0.003 120.463 120.400 0.111 0.000 2.143 194 K HA 0.260 4.581 4.320 0.000 0.000 0.272 194 K C -0.645 176.015 176.600 0.100 0.000 1.001 194 K CA -0.325 56.007 56.287 0.076 0.000 0.915 194 K CB 1.017 33.530 32.500 0.021 0.000 1.047 194 K HN 0.003 nan 8.250 nan 0.000 0.458 195 H N 3.066 122.132 119.070 -0.007 0.000 3.086 195 H HA 0.100 4.656 4.556 0.001 0.000 0.353 195 H C -2.286 173.035 175.328 -0.012 0.000 1.134 195 H CA -1.575 54.464 56.048 -0.014 0.000 1.248 195 H CB 2.334 32.084 29.762 -0.020 0.000 1.878 195 H HN 0.363 nan 8.280 nan 0.000 0.527 196 P HA -0.113 nan 4.420 nan 0.000 0.218 196 P C 1.476 178.835 177.300 0.098 0.000 1.149 196 P CA 0.914 63.984 63.100 -0.049 0.000 0.817 196 P CB 0.454 32.070 31.700 -0.140 0.000 0.785 197 M N -0.908 118.887 119.600 0.325 0.000 2.349 197 M HA -0.031 4.450 4.480 0.000 0.000 0.266 197 M C 1.924 178.294 176.300 0.116 0.000 1.076 197 M CA 1.367 56.793 55.300 0.210 0.000 1.126 197 M CB -1.818 30.903 32.600 0.202 0.000 1.392 197 M HN -0.042 nan 8.290 nan 0.000 0.440 198 T N 1.025 115.662 114.554 0.139 0.000 2.708 198 T HA -0.142 4.208 4.350 0.000 0.000 0.266 198 T C 1.287 176.017 174.700 0.051 0.000 1.037 198 T CA 1.618 63.757 62.100 0.066 0.000 1.146 198 T CB -0.252 68.661 68.868 0.075 0.000 0.865 198 T HN 0.296 nan 8.240 nan 0.000 0.435 199 D N 1.081 121.514 120.400 0.056 0.000 2.117 199 D HA -0.009 4.631 4.640 0.000 0.000 0.197 199 D C 2.089 178.404 176.300 0.025 0.000 0.987 199 D CA 0.735 54.754 54.000 0.031 0.000 0.829 199 D CB -0.467 40.344 40.800 0.020 0.000 0.961 199 D HN 0.291 nan 8.370 nan 0.000 0.460 200 L N 0.491 121.732 121.223 0.030 0.000 2.093 200 L HA -0.004 4.336 4.340 0.000 0.000 0.208 200 L C 2.561 179.442 176.870 0.019 0.000 1.085 200 L CA 1.346 56.199 54.840 0.022 0.000 0.755 200 L CB -0.610 41.464 42.059 0.025 0.000 0.904 200 L HN 0.080 nan 8.230 nan 0.000 0.435 201 G N 0.152 108.965 108.800 0.021 0.000 2.440 201 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 201 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 201 G C 1.613 176.520 174.900 0.011 0.000 1.154 201 G CA 0.857 45.965 45.100 0.013 0.000 0.767 201 G HN 0.295 nan 8.290 nan 0.000 0.552 202 I N 0.456 121.034 120.570 0.015 0.000 2.226 202 I HA -0.133 4.037 4.170 0.000 0.000 0.245 202 I C 2.786 178.910 176.117 0.011 0.000 1.100 202 I CA 1.245 62.553 61.300 0.013 0.000 1.374 202 I CB -0.198 37.812 38.000 0.016 0.000 1.057 202 I HN 0.251 nan 8.210 nan 0.000 0.413 203 E N 0.697 120.903 120.200 0.011 0.000 2.077 203 E HA -0.170 4.181 4.350 0.000 0.000 0.193 203 E C 1.677 178.281 176.600 0.007 0.000 0.989 203 E CA 0.847 57.252 56.400 0.009 0.000 0.800 203 E CB -0.235 29.470 29.700 0.008 0.000 0.746 203 E HN 0.471 nan 8.360 nan 0.000 0.452 204 R N 0.000 120.505 120.500 0.008 0.000 2.786 204 R HA 0.000 4.340 4.340 0.000 0.000 0.208 204 R CA 0.000 56.104 56.100 0.006 0.000 0.921 204 R CB 0.000 30.303 30.300 0.006 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535