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 3nbq_1_D DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.004 0.000 2.045 16 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 16 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 17 C N 4.633 123.927 119.300 -0.010 0.000 2.520 17 C HA 0.562 5.022 4.460 0.000 0.000 0.369 17 C C -2.314 172.671 174.990 -0.009 0.000 1.244 17 C CA -0.986 58.026 59.018 -0.010 0.000 1.677 17 C CB -0.316 27.414 27.740 -0.017 0.000 2.324 17 C HN 0.107 nan 8.230 nan 0.000 0.557 18 P HA 0.213 nan 4.420 nan 0.000 0.284 18 P C -0.542 176.774 177.300 0.027 0.000 1.253 18 P CA -0.198 62.913 63.100 0.019 0.000 0.800 18 P CB 0.611 32.332 31.700 0.035 0.000 0.961 19 V N 4.214 124.149 119.914 0.036 0.000 2.557 19 V HA -0.011 4.109 4.120 0.000 0.000 0.301 19 V C 1.230 177.386 176.094 0.104 0.000 1.026 19 V CA 0.595 62.920 62.300 0.042 0.000 1.137 19 V CB -0.862 30.990 31.823 0.048 0.000 0.917 19 V HN 0.648 nan 8.190 nan 0.000 0.484 20 R N 5.424 125.930 120.500 0.009 0.000 2.892 20 R HA 0.850 5.190 4.340 0.000 0.000 0.265 20 R C -1.437 174.734 176.300 -0.215 0.000 1.025 20 R CA -1.027 55.038 56.100 -0.058 0.000 0.982 20 R CB 1.601 31.869 30.300 -0.052 0.000 1.185 20 R HN 0.501 nan 8.270 nan 0.000 0.484 21 L N 1.500 122.490 121.223 -0.388 0.000 2.322 21 L HA 0.468 4.808 4.340 0.000 0.000 0.269 21 L C 0.005 176.738 176.870 -0.228 0.000 1.012 21 L CA -1.188 53.439 54.840 -0.355 0.000 0.815 21 L CB 1.888 43.631 42.059 -0.526 0.000 1.295 21 L HN 0.533 nan 8.230 nan 0.000 0.438 22 L N 2.175 123.301 121.223 -0.161 0.000 2.959 22 L HA 0.370 4.710 4.340 0.000 0.000 0.236 22 L C -0.590 176.229 176.870 -0.084 0.000 1.296 22 L CA -0.022 54.754 54.840 -0.106 0.000 1.047 22 L CB -0.151 41.862 42.059 -0.077 0.000 1.395 22 L HN 0.510 nan 8.230 nan 0.000 0.492 23 N N 1.025 119.661 118.700 -0.107 0.000 2.571 23 N HA 0.289 5.029 4.740 0.000 0.000 0.286 23 N C -1.791 173.676 175.510 -0.071 0.000 1.138 23 N CA -1.192 51.812 53.050 -0.077 0.000 0.859 23 N CB 2.107 40.551 38.487 -0.073 0.000 1.414 23 N HN -0.145 nan 8.380 nan 0.000 0.529 24 P HA -0.037 nan 4.420 nan 0.000 0.221 24 P C 0.350 177.646 177.300 -0.007 0.000 1.150 24 P CA 0.820 63.907 63.100 -0.022 0.000 0.800 24 P CB 0.500 32.192 31.700 -0.014 0.000 0.787 25 N N -0.160 118.536 118.700 -0.007 0.000 2.459 25 N HA -0.043 4.697 4.740 0.000 0.000 0.181 25 N C 1.653 177.178 175.510 0.026 0.000 1.046 25 N CA 0.624 53.678 53.050 0.008 0.000 0.904 25 N CB -0.130 38.359 38.487 0.004 0.000 0.964 25 N HN 0.162 nan 8.380 nan 0.000 0.444 26 I N 1.608 122.192 120.570 0.023 0.000 2.202 26 I HA -0.138 4.032 4.170 0.000 0.000 0.242 26 I C 2.507 178.695 176.117 0.117 0.000 1.091 26 I CA 0.481 61.823 61.300 0.070 0.000 1.368 26 I CB -1.452 36.561 38.000 0.023 0.000 1.058 26 I HN -0.008 nan 8.210 nan 0.000 0.410 27 A N 1.429 124.307 122.820 0.097 0.000 1.903 27 A HA -0.268 4.052 4.320 0.000 0.000 0.219 27 A C 2.248 179.881 177.584 0.081 0.000 1.191 27 A CA 2.139 54.241 52.037 0.109 0.000 0.638 27 A CB -0.723 18.326 19.000 0.081 0.000 0.823 27 A HN 0.442 nan 8.150 nan 0.000 0.451 28 K N -0.835 119.599 120.400 0.057 0.000 2.442 28 K HA 0.061 4.381 4.320 0.000 0.000 0.198 28 K C 0.318 176.943 176.600 0.041 0.000 1.042 28 K CA 0.387 56.699 56.287 0.042 0.000 0.958 28 K CB -0.232 32.286 32.500 0.029 0.000 0.766 28 K HN 0.523 nan 8.250 nan 0.000 0.474 29 M N 1.081 120.714 119.600 0.055 0.000 2.200 29 M HA 0.045 4.525 4.480 0.000 0.000 0.355 29 M C 0.898 177.221 176.300 0.037 0.000 1.283 29 M CA 0.215 55.544 55.300 0.049 0.000 1.124 29 M CB 0.973 33.614 32.600 0.068 0.000 1.625 29 M HN -0.094 nan 8.290 nan 0.000 0.463 30 K N 1.095 121.509 120.400 0.024 0.000 2.031 30 K HA -0.014 4.306 4.320 0.000 0.000 0.205 30 K C 0.220 176.819 176.600 -0.001 0.000 1.049 30 K CA 1.035 57.329 56.287 0.013 0.000 0.939 30 K CB 0.366 32.873 32.500 0.012 0.000 0.717 30 K HN 0.531 nan 8.250 nan 0.000 0.438 31 E N 0.090 120.292 120.200 0.004 0.000 2.378 31 E HA 0.248 4.598 4.350 0.000 0.000 0.265 31 E C -1.454 175.153 176.600 0.012 0.000 0.932 31 E CA -0.674 55.721 56.400 -0.008 0.000 0.795 31 E CB 1.834 31.541 29.700 0.011 0.000 1.296 31 E HN -0.080 nan 8.360 nan 0.000 0.438 32 D N 0.689 121.093 120.400 0.006 0.000 2.863 32 D HA 0.395 5.035 4.640 0.000 0.000 0.245 32 D C -1.106 175.273 176.300 0.131 0.000 1.211 32 D CA -0.491 53.554 54.000 0.076 0.000 0.888 32 D CB 0.989 41.870 40.800 0.134 0.000 1.483 32 D HN 0.289 nan 8.370 nan 0.000 0.533 33 I N 3.900 124.559 120.570 0.148 0.000 2.304 33 I HA 0.220 4.390 4.170 0.000 0.000 0.291 33 I C 0.279 176.532 176.117 0.226 0.000 1.018 33 I CA -0.594 60.825 61.300 0.198 0.000 1.260 33 I CB 1.154 39.256 38.000 0.170 0.000 1.390 33 I HN 0.259 nan 8.210 nan 0.000 0.475 34 L N 7.362 128.757 121.223 0.287 0.000 2.395 34 L HA 0.067 4.407 4.340 0.000 0.000 0.268 34 L C 1.074 178.089 176.870 0.242 0.000 1.223 34 L CA -0.239 54.762 54.840 0.268 0.000 1.093 34 L CB -0.558 41.742 42.059 0.401 0.000 1.349 34 L HN 0.674 nan 8.230 nan 0.000 0.427 35 Y N 2.069 122.395 120.300 0.043 0.000 2.151 35 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 35 Y C 2.074 177.897 175.900 -0.128 0.000 1.166 35 Y CA 2.068 60.118 58.100 -0.083 0.000 1.163 35 Y CB -0.129 38.192 38.460 -0.233 0.000 0.974 35 Y HN 0.557 nan 8.280 nan 0.000 0.511 36 H N -2.256 116.758 119.070 -0.094 0.000 2.547 36 H HA 0.015 4.571 4.556 0.000 0.000 0.272 36 H C 1.216 176.628 175.328 0.140 0.000 0.989 36 H CA 1.086 57.063 56.048 -0.119 0.000 1.214 36 H CB -0.156 29.646 29.762 0.066 0.000 1.389 36 H HN 0.282 nan 8.280 nan 0.000 0.577 37 F N -0.017 120.041 119.950 0.180 0.000 2.714 37 F HA 0.126 4.653 4.527 0.000 0.000 0.294 37 F C 0.978 176.821 175.800 0.071 0.000 1.120 37 F CA 0.090 58.174 58.000 0.139 0.000 1.398 37 F CB -0.282 38.805 39.000 0.146 0.000 1.120 37 F HN 0.071 nan 8.300 nan 0.000 0.589 38 N N 0.762 119.603 118.700 0.235 0.000 2.754 38 N HA -0.226 4.514 4.740 0.000 0.000 0.248 38 N C -1.176 174.480 175.510 0.244 0.000 1.093 38 N CA 0.348 53.503 53.050 0.175 0.000 0.699 38 N CB -1.433 37.117 38.487 0.106 0.000 1.016 38 N HN 0.231 nan 8.380 nan 0.000 0.552 39 L N -0.037 121.381 121.223 0.325 0.000 2.385 39 L HA 0.642 4.982 4.340 0.000 0.000 0.273 39 L C 0.415 177.640 176.870 0.592 0.000 0.990 39 L CA -0.537 54.522 54.840 0.364 0.000 0.821 39 L CB 2.132 44.355 42.059 0.273 0.000 1.279 39 L HN 0.276 nan 8.230 nan 0.000 0.412 40 T N -3.368 111.643 114.554 0.761 0.000 2.907 40 T HA 0.270 4.620 4.350 0.000 0.000 0.292 40 T C 0.846 175.893 174.700 0.579 0.000 1.043 40 T CA -0.065 62.339 62.100 0.506 0.000 1.003 40 T CB 1.756 70.781 68.868 0.261 0.000 1.084 40 T HN 0.673 nan 8.240 nan 0.000 0.483 41 T N -0.769 114.014 114.554 0.382 0.000 3.007 41 T HA -0.053 4.297 4.350 0.000 0.000 0.270 41 T C 1.809 176.600 174.700 0.151 0.000 1.107 41 T CA 1.153 63.425 62.100 0.287 0.000 1.118 41 T CB -0.661 68.113 68.868 -0.156 0.000 0.889 41 T HN 0.726 nan 8.240 nan 0.000 0.506 42 S N 0.929 116.683 115.700 0.090 0.000 2.470 42 S HA 0.229 4.699 4.470 0.000 0.000 0.222 42 S C 2.077 176.650 174.600 -0.046 0.000 1.024 42 S CA -0.476 57.735 58.200 0.018 0.000 0.931 42 S CB -0.133 63.073 63.200 0.011 0.000 0.791 42 S HN 0.441 nan 8.310 nan 0.000 0.513 43 R N 0.303 120.727 120.500 -0.127 0.000 2.189 43 R HA 0.250 4.590 4.340 0.000 0.000 0.203 43 R C -0.231 175.767 176.300 -0.503 0.000 1.012 43 R CA 0.541 56.423 56.100 -0.364 0.000 1.015 43 R CB 0.113 30.082 30.300 -0.550 0.000 0.938 43 R HN 0.531 nan 8.270 nan 0.000 0.472 44 H N -0.420 118.645 119.070 -0.009 0.000 2.495 44 H HA 0.200 4.756 4.556 0.000 0.000 0.348 44 H C -0.736 174.506 175.328 -0.144 0.000 1.113 44 H CA -0.927 55.013 56.048 -0.179 0.000 1.195 44 H CB 1.280 30.790 29.762 -0.420 0.000 1.521 44 H HN -0.171 nan 8.280 nan 0.000 0.509 45 N N 3.331 121.989 118.700 -0.069 0.000 2.469 45 N HA 0.034 4.774 4.740 0.000 0.000 0.239 45 N C -0.179 175.290 175.510 -0.067 0.000 1.053 45 N CA -0.118 52.926 53.050 -0.010 0.000 0.937 45 N CB -0.016 38.450 38.487 -0.034 0.000 1.163 45 N HN 0.467 nan 8.380 nan 0.000 0.509 46 F N 3.923 123.942 119.950 0.114 0.000 2.163 46 F HA 0.109 4.636 4.527 0.000 0.000 0.297 46 F C -0.511 175.378 175.800 0.149 0.000 1.094 46 F CA 0.686 58.823 58.000 0.227 0.000 1.290 46 F CB -1.106 38.121 39.000 0.380 0.000 1.017 46 F HN 0.446 nan 8.300 nan 0.000 0.483 47 P HA -0.215 nan 4.420 nan 0.000 0.215 47 P C 1.471 178.802 177.300 0.052 0.000 1.157 47 P CA 2.384 65.570 63.100 0.144 0.000 0.874 47 P CB -0.187 31.570 31.700 0.096 0.000 0.790 48 A N -1.192 121.619 122.820 -0.014 0.000 1.968 48 A HA -0.095 4.225 4.320 0.000 0.000 0.217 48 A C 2.179 179.655 177.584 -0.181 0.000 1.169 48 A CA 1.223 53.215 52.037 -0.075 0.000 0.638 48 A CB -1.510 17.446 19.000 -0.074 0.000 0.812 48 A HN 0.116 nan 8.150 nan 0.000 0.446 49 L N -2.660 118.342 121.223 -0.368 0.000 2.131 49 L HA 0.023 4.363 4.340 0.000 0.000 0.206 49 L C 1.261 177.667 176.870 -0.774 0.000 1.087 49 L CA 0.953 55.312 54.840 -0.802 0.000 0.767 49 L CB -0.084 41.076 42.059 -1.498 0.000 0.917 49 L HN 0.432 nan 8.230 nan 0.000 0.441 50 F N -2.232 117.749 119.950 0.052 0.000 2.856 50 F HA 0.312 4.839 4.527 0.000 0.000 0.338 50 F C 1.953 177.801 175.800 0.080 0.000 1.100 50 F CA -0.141 57.906 58.000 0.078 0.000 1.150 50 F CB -0.748 38.329 39.000 0.129 0.000 1.101 50 F HN -0.177 nan 8.300 nan 0.000 0.548 51 G N 0.794 109.705 108.800 0.184 0.000 2.448 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 51 G C 1.279 176.241 174.900 0.104 0.000 1.127 51 G CA 1.435 46.615 45.100 0.134 0.000 0.766 51 G HN 0.419 nan 8.290 nan 0.000 0.552 52 D N 0.173 120.634 120.400 0.102 0.000 2.339 52 D HA 0.027 4.667 4.640 0.000 0.000 0.217 52 D C 0.720 177.081 176.300 0.103 0.000 1.050 52 D CA -0.236 53.815 54.000 0.085 0.000 0.856 52 D CB -0.255 40.589 40.800 0.073 0.000 0.922 52 D HN 0.111 nan 8.370 nan 0.000 0.518 53 V N 1.651 121.643 119.914 0.131 0.000 2.479 53 V HA 0.029 4.149 4.120 0.000 0.000 0.281 53 V C 1.142 177.267 176.094 0.053 0.000 1.031 53 V CA 0.181 62.561 62.300 0.134 0.000 1.038 53 V CB 1.349 33.272 31.823 0.166 0.000 0.981 53 V HN 0.031 nan 8.190 nan 0.000 0.478 54 K N 3.782 124.193 120.400 0.018 0.000 2.435 54 K HA 0.312 4.633 4.320 0.000 0.000 0.199 54 K C -0.324 175.973 176.600 -0.505 0.000 1.153 54 K CA 0.487 56.618 56.287 -0.259 0.000 0.974 54 K CB 0.643 32.934 32.500 -0.349 0.000 0.997 54 K HN 0.512 nan 8.250 nan 0.000 0.547 55 F N 0.663 120.681 119.950 0.113 0.000 2.518 55 F HA 0.373 4.900 4.527 0.000 0.000 0.323 55 F C -0.268 175.617 175.800 0.142 0.000 1.129 55 F CA -1.170 56.917 58.000 0.144 0.000 0.920 55 F CB 1.986 41.091 39.000 0.174 0.000 1.160 55 F HN -0.453 nan 8.300 nan 0.000 0.440 56 V N 2.584 122.661 119.914 0.272 0.000 2.444 56 V HA 0.387 4.507 4.120 0.000 0.000 0.294 56 V C -0.764 175.431 176.094 0.167 0.000 1.022 56 V CA -0.863 61.553 62.300 0.193 0.000 0.850 56 V CB 1.753 33.646 31.823 0.116 0.000 0.992 56 V HN 0.948 nan 8.190 nan 0.000 0.426 57 C N 6.932 126.289 119.300 0.096 0.000 2.351 57 C HA 0.893 5.353 4.460 0.000 0.000 0.326 57 C C -0.144 174.776 174.990 -0.116 0.000 1.272 57 C CA -0.247 58.699 59.018 -0.120 0.000 1.650 57 C CB 0.314 27.710 27.740 -0.573 0.000 2.257 57 C HN 0.935 nan 8.230 nan 0.000 0.505 58 V N 4.420 124.268 119.914 -0.109 0.000 2.735 58 V HA 1.077 5.197 4.120 0.000 0.000 0.310 58 V C -0.089 175.944 176.094 -0.102 0.000 1.061 58 V CA 0.363 62.643 62.300 -0.033 0.000 0.913 58 V CB 1.210 33.108 31.823 0.125 0.000 1.005 58 V HN 1.348 nan 8.190 nan 0.000 0.428 59 G N 1.669 110.340 108.800 -0.215 0.000 2.606 59 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 59 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 59 G C 0.371 174.743 174.900 -0.880 0.000 1.360 59 G CA -0.036 44.833 45.100 -0.385 0.000 0.783 59 G HN 1.197 nan 8.290 nan 0.000 0.484 60 G N -0.498 107.943 108.800 -0.599 0.000 2.394 60 G HA2 0.251 4.211 3.960 0.000 0.000 0.214 60 G HA3 0.251 4.211 3.960 0.000 0.000 0.214 60 G C 1.073 175.842 174.900 -0.219 0.000 1.176 60 G CA 1.659 46.482 45.100 -0.462 0.000 0.786 60 G HN 1.369 nan 8.290 nan 0.000 0.533 61 S N 0.592 116.213 115.700 -0.132 0.000 2.480 61 S HA 0.483 4.953 4.470 0.000 0.000 0.286 61 S C -1.355 173.249 174.600 0.008 0.000 1.180 61 S CA -1.326 56.848 58.200 -0.043 0.000 1.075 61 S CB 2.192 65.374 63.200 -0.030 0.000 0.996 61 S HN -0.084 nan 8.310 nan 0.000 0.487 62 P HA -0.151 nan 4.420 nan 0.000 0.216 62 P C 1.681 179.072 177.300 0.151 0.000 1.153 62 P CA 1.754 64.946 63.100 0.154 0.000 0.858 62 P CB -0.082 31.702 31.700 0.139 0.000 0.789 63 S N -0.979 114.763 115.700 0.070 0.000 2.406 63 S HA -0.114 4.356 4.470 0.000 0.000 0.228 63 S C 2.139 176.736 174.600 -0.005 0.000 1.020 63 S CA 0.499 58.714 58.200 0.024 0.000 0.965 63 S CB -0.843 62.367 63.200 0.016 0.000 0.798 63 S HN -0.025 nan 8.310 nan 0.000 0.488 64 R N 0.200 120.703 120.500 0.005 0.000 2.083 64 R HA -0.039 4.301 4.340 0.000 0.000 0.237 64 R C 2.007 178.323 176.300 0.026 0.000 1.137 64 R CA 1.862 57.963 56.100 0.003 0.000 0.951 64 R CB -0.299 29.989 30.300 -0.020 0.000 0.851 64 R HN 0.367 nan 8.270 nan 0.000 0.434 65 M N 0.584 120.211 119.600 0.044 0.000 2.319 65 M HA -0.075 4.405 4.480 0.000 0.000 0.265 65 M C 1.973 178.265 176.300 -0.014 0.000 1.068 65 M CA 1.300 56.662 55.300 0.104 0.000 1.118 65 M CB -0.686 32.020 32.600 0.177 0.000 1.395 65 M HN 0.099 nan 8.290 nan 0.000 0.435 66 K N 0.164 120.401 120.400 -0.273 0.000 2.103 66 K HA 0.001 4.321 4.320 0.000 0.000 0.204 66 K C 1.910 178.268 176.600 -0.404 0.000 1.052 66 K CA 1.202 57.031 56.287 -0.765 0.000 0.945 66 K CB 0.097 32.136 32.500 -0.769 0.000 0.722 66 K HN 0.227 nan 8.250 nan 0.000 0.443 67 A N 0.544 123.250 122.820 -0.190 0.000 1.969 67 A HA -0.151 4.169 4.320 0.000 0.000 0.218 67 A C 1.886 179.412 177.584 -0.097 0.000 1.169 67 A CA 1.012 52.977 52.037 -0.120 0.000 0.635 67 A CB -0.616 18.356 19.000 -0.047 0.000 0.810 67 A HN 0.479 nan 8.150 nan 0.000 0.445 68 F N -0.129 119.724 119.950 -0.162 0.000 2.128 68 F HA -0.083 4.444 4.527 0.000 0.000 0.295 68 F C 1.799 177.497 175.800 -0.169 0.000 1.100 68 F CA 1.521 59.449 58.000 -0.121 0.000 1.260 68 F CB -0.200 38.759 39.000 -0.067 0.000 1.009 68 F HN 0.184 nan 8.300 nan 0.000 0.476 69 I N 0.795 121.215 120.570 -0.250 0.000 2.286 69 I HA -0.227 3.943 4.170 0.000 0.000 0.248 69 I C 2.622 178.326 176.117 -0.688 0.000 1.115 69 I CA 1.367 62.409 61.300 -0.431 0.000 1.392 69 I CB -0.632 37.157 38.000 -0.351 0.000 1.065 69 I HN 0.122 nan 8.210 nan 0.000 0.418 70 R N -0.647 119.429 120.500 -0.707 0.000 2.092 70 R HA -0.210 4.130 4.340 0.000 0.000 0.231 70 R C 2.584 178.712 176.300 -0.286 0.000 1.119 70 R CA 1.759 57.548 56.100 -0.519 0.000 0.970 70 R CB -0.730 29.401 30.300 -0.282 0.000 0.864 70 R HN 0.584 nan 8.270 nan 0.000 0.440 71 C N -0.630 118.474 119.300 -0.327 0.000 2.462 71 C HA -0.015 4.445 4.460 0.000 0.000 0.278 71 C C 2.541 177.341 174.990 -0.316 0.000 1.253 71 C CA 0.930 59.783 59.018 -0.274 0.000 1.713 71 C CB -0.873 26.708 27.740 -0.265 0.000 2.049 71 C HN 0.460 nan 8.230 nan 0.000 0.477 72 V N 1.398 120.995 119.914 -0.527 0.000 2.626 72 V HA 0.073 4.193 4.120 0.000 0.000 0.252 72 V C 2.428 178.384 176.094 -0.230 0.000 1.067 72 V CA 2.404 64.448 62.300 -0.428 0.000 1.081 72 V CB -0.916 30.537 31.823 -0.617 0.000 0.686 72 V HN 0.721 nan 8.190 nan 0.000 0.468 73 G N -0.625 108.055 108.800 -0.199 0.000 2.421 73 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 73 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 73 G C 1.786 176.673 174.900 -0.022 0.000 1.171 73 G CA 0.960 46.032 45.100 -0.047 0.000 0.775 73 G HN 0.686 nan 8.290 nan 0.000 0.543 74 A N 0.709 123.505 122.820 -0.040 0.000 1.908 74 A HA -0.057 4.264 4.320 0.000 0.000 0.218 74 A C 2.224 179.783 177.584 -0.042 0.000 1.181 74 A CA 1.988 54.008 52.037 -0.028 0.000 0.627 74 A CB -0.380 18.601 19.000 -0.031 0.000 0.818 74 A HN 0.318 nan 8.150 nan 0.000 0.445 75 E N -0.067 120.090 120.200 -0.072 0.000 2.085 75 E HA -0.159 4.191 4.350 0.000 0.000 0.194 75 E C 1.658 178.217 176.600 -0.068 0.000 0.994 75 E CA 1.083 57.442 56.400 -0.068 0.000 0.801 75 E CB -0.345 29.297 29.700 -0.096 0.000 0.743 75 E HN 0.665 nan 8.360 nan 0.000 0.453 76 L N 0.016 121.196 121.223 -0.072 0.000 2.627 76 L HA 0.121 4.461 4.340 0.000 0.000 0.232 76 L C 1.068 177.919 176.870 -0.033 0.000 1.150 76 L CA 0.246 55.050 54.840 -0.060 0.000 0.917 76 L CB -0.235 41.789 42.059 -0.058 0.000 1.104 76 L HN 0.185 nan 8.230 nan 0.000 0.445 77 G N 0.737 109.521 108.800 -0.025 0.000 2.249 77 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 77 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 77 G C 0.467 175.365 174.900 -0.002 0.000 1.036 77 G CA 0.290 45.382 45.100 -0.013 0.000 0.824 77 G HN 0.416 nan 8.290 nan 0.000 0.504 78 L N -0.414 120.814 121.223 0.009 0.000 2.769 78 L HA 0.286 4.626 4.340 0.000 0.000 0.240 78 L C 0.815 177.711 176.870 0.043 0.000 1.163 78 L CA -0.161 54.695 54.840 0.027 0.000 0.962 78 L CB 0.613 42.698 42.059 0.044 0.000 1.258 78 L HN 0.184 nan 8.230 nan 0.000 0.513 79 D N 1.420 121.841 120.400 0.035 0.000 2.483 79 D HA 0.105 4.746 4.640 0.000 0.000 0.220 79 D C 0.354 176.661 176.300 0.011 0.000 1.173 79 D CA -0.378 53.648 54.000 0.044 0.000 0.964 79 D CB 0.264 41.086 40.800 0.037 0.000 1.046 79 D HN 0.286 nan 8.370 nan 0.000 0.517 80 C N 3.249 122.543 119.300 -0.010 0.000 2.604 80 C HA 0.669 5.129 4.460 0.000 0.000 0.396 80 C C -1.873 173.099 174.990 -0.029 0.000 1.282 80 C CA -1.608 57.395 59.018 -0.025 0.000 2.292 80 C CB 0.200 27.915 27.740 -0.041 0.000 2.633 80 C HN 0.434 nan 8.230 nan 0.000 0.620 81 P HA 0.342 nan 4.420 nan 0.000 0.264 81 P C 1.077 178.359 177.300 -0.030 0.000 1.183 81 P CA 2.129 65.216 63.100 -0.021 0.000 0.763 81 P CB 0.171 31.860 31.700 -0.018 0.000 0.807 82 G N 3.186 111.971 108.800 -0.024 0.000 4.148 82 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 82 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 82 G C 0.407 175.281 174.900 -0.044 0.000 1.373 82 G CA 0.020 45.103 45.100 -0.028 0.000 0.940 82 G HN 0.628 nan 8.290 nan 0.000 0.610 83 R N 2.206 122.661 120.500 -0.075 0.000 2.641 83 R HA 0.478 4.818 4.340 0.000 0.000 0.269 83 R C 0.692 176.868 176.300 -0.205 0.000 1.074 83 R CA 0.357 56.386 56.100 -0.119 0.000 1.133 83 R CB 0.562 30.784 30.300 -0.130 0.000 1.029 83 R HN 0.710 nan 8.270 nan 0.000 0.488 84 D N 0.517 120.795 120.400 -0.203 0.000 2.570 84 D HA 0.091 4.731 4.640 0.000 0.000 0.266 84 D C -0.803 175.230 176.300 -0.445 0.000 1.182 84 D CA -0.366 53.500 54.000 -0.224 0.000 1.088 84 D CB 0.368 41.175 40.800 0.011 0.000 1.186 84 D HN 0.396 nan 8.370 nan 0.000 0.618 85 Y N -0.339 119.979 120.300 0.031 0.000 2.332 85 Y HA 0.352 4.902 4.550 0.000 0.000 0.326 85 Y C -2.046 173.978 175.900 0.207 0.000 0.978 85 Y CA -1.974 56.182 58.100 0.094 0.000 1.205 85 Y CB 2.122 40.607 38.460 0.041 0.000 1.131 85 Y HN 0.061 nan 8.280 nan 0.000 0.462 86 P HA -0.017 nan 4.420 nan 0.000 0.276 86 P C -0.275 177.160 177.300 0.225 0.000 1.243 86 P CA -0.193 63.034 63.100 0.211 0.000 0.768 86 P CB 0.879 32.641 31.700 0.103 0.000 0.856 87 N N 3.511 122.307 118.700 0.161 0.000 2.418 87 N HA -0.033 4.707 4.740 0.000 0.000 0.277 87 N C 1.177 176.615 175.510 -0.120 0.000 1.317 87 N CA 0.222 53.181 53.050 -0.153 0.000 0.922 87 N CB -0.298 38.151 38.487 -0.063 0.000 1.194 87 N HN 0.345 nan 8.380 nan 0.000 0.485 88 I N 1.488 121.955 120.570 -0.173 0.000 2.756 88 I HA -0.219 3.951 4.170 0.000 0.000 0.262 88 I C 1.267 177.322 176.117 -0.102 0.000 1.225 88 I CA 0.653 61.899 61.300 -0.090 0.000 1.472 88 I CB 0.032 38.009 38.000 -0.039 0.000 1.094 88 I HN 0.502 nan 8.210 nan 0.000 0.454 89 C N 1.514 120.734 119.300 -0.134 0.000 2.589 89 C HA 0.508 4.968 4.460 0.000 0.000 0.307 89 C C 1.477 176.456 174.990 -0.019 0.000 1.328 89 C CA -1.155 57.826 59.018 -0.062 0.000 1.742 89 C CB -1.881 25.834 27.740 -0.042 0.000 2.037 89 C HN 0.408 nan 8.230 nan 0.000 0.592 90 A N 0.436 123.242 122.820 -0.023 0.000 2.586 90 A HA 0.420 4.740 4.320 0.000 0.000 0.231 90 A C 1.438 179.033 177.584 0.019 0.000 1.055 90 A CA 1.492 53.532 52.037 0.004 0.000 0.756 90 A CB -0.308 18.701 19.000 0.015 0.000 0.988 90 A HN 1.434 nan 8.150 nan 0.000 0.509 91 G N 0.114 108.925 108.800 0.019 0.000 3.400 91 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 91 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 91 G C 0.828 175.732 174.900 0.006 0.000 1.411 91 G CA 0.760 45.871 45.100 0.019 0.000 0.917 91 G HN 1.711 nan 8.290 nan 0.000 0.570 92 T N 2.190 116.745 114.554 0.002 0.000 2.910 92 T HA 0.476 4.826 4.350 0.000 0.000 0.293 92 T C 0.545 175.234 174.700 -0.018 0.000 1.015 92 T CA 0.826 62.912 62.100 -0.023 0.000 1.094 92 T CB 1.037 69.883 68.868 -0.036 0.000 0.968 92 T HN 0.615 nan 8.240 nan 0.000 0.521 93 D N 3.347 123.722 120.400 -0.042 0.000 2.593 93 D HA 0.144 4.784 4.640 0.000 0.000 0.241 93 D C 1.236 177.474 176.300 -0.103 0.000 1.257 93 D CA -0.380 53.593 54.000 -0.045 0.000 0.828 93 D CB 0.206 40.989 40.800 -0.028 0.000 1.049 93 D HN 0.359 nan 8.370 nan 0.000 0.490 94 R N -0.051 120.348 120.500 -0.168 0.000 2.052 94 R HA 0.074 4.414 4.340 0.000 0.000 0.224 94 R C 0.018 175.952 176.300 -0.609 0.000 1.149 94 R CA 0.844 56.678 56.100 -0.443 0.000 0.962 94 R CB -0.383 29.601 30.300 -0.526 0.000 0.856 94 R HN 0.214 nan 8.270 nan 0.000 0.433 95 Y N -0.503 119.871 120.300 0.124 0.000 2.462 95 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 95 Y C -0.162 175.764 175.900 0.043 0.000 0.976 95 Y CA -1.390 56.787 58.100 0.128 0.000 1.044 95 Y CB 1.711 40.343 38.460 0.287 0.000 1.230 95 Y HN 0.088 nan 8.280 nan 0.000 0.455 96 A N 4.057 126.952 122.820 0.124 0.000 2.312 96 A HA 0.821 5.141 4.320 0.000 0.000 0.326 96 A C -0.741 176.691 177.584 -0.253 0.000 1.172 96 A CA -0.682 51.297 52.037 -0.096 0.000 0.821 96 A CB 0.977 19.949 19.000 -0.045 0.000 1.166 96 A HN 0.863 nan 8.150 nan 0.000 0.493 97 M N 1.977 121.249 119.600 -0.546 0.000 2.393 97 M HA 0.705 5.185 4.480 0.000 0.000 0.299 97 M C -2.113 173.771 176.300 -0.693 0.000 1.103 97 M CA -0.396 54.616 55.300 -0.480 0.000 0.910 97 M CB 1.667 34.040 32.600 -0.379 0.000 1.659 97 M HN 0.744 nan 8.290 nan 0.000 0.445 98 Y N 1.690 122.019 120.300 0.048 0.000 2.615 98 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 98 Y C -0.902 175.068 175.900 0.116 0.000 1.089 98 Y CA -0.954 57.201 58.100 0.091 0.000 1.049 98 Y CB 1.993 40.494 38.460 0.068 0.000 1.296 98 Y HN 0.570 nan 8.280 nan 0.000 0.470 99 K N 0.623 121.219 120.400 0.326 0.000 2.508 99 K HA 0.842 5.162 4.320 0.000 0.000 0.260 99 K C -2.316 174.444 176.600 0.266 0.000 0.949 99 K CA -0.934 55.507 56.287 0.258 0.000 0.834 99 K CB 2.866 35.506 32.500 0.234 0.000 1.365 99 K HN 0.533 nan 8.250 nan 0.000 0.437 100 V N 3.648 123.685 119.914 0.205 0.000 2.671 100 V HA 0.555 4.675 4.120 0.000 0.000 0.292 100 V C 0.091 176.269 176.094 0.140 0.000 1.115 100 V CA 0.829 63.246 62.300 0.195 0.000 0.918 100 V CB 0.627 32.572 31.823 0.203 0.000 1.036 100 V HN 1.150 nan 8.190 nan 0.000 0.445 101 G N 8.479 117.352 108.800 0.121 0.000 2.583 101 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 101 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 101 G C -1.487 173.494 174.900 0.134 0.000 1.203 101 G CA 0.395 45.558 45.100 0.105 0.000 0.987 101 G HN 0.812 nan 8.290 nan 0.000 0.554 102 P HA 0.290 nan 4.420 nan 0.000 0.253 102 P C 0.166 177.629 177.300 0.272 0.000 1.260 102 P CA 0.476 63.699 63.100 0.204 0.000 0.800 102 P CB 0.066 31.907 31.700 0.235 0.000 1.162 103 V N 1.448 121.507 119.914 0.241 0.000 2.370 103 V HA 0.280 4.400 4.120 0.000 0.000 0.279 103 V C 0.252 176.491 176.094 0.241 0.000 1.029 103 V CA -0.875 61.589 62.300 0.272 0.000 0.870 103 V CB 1.565 33.521 31.823 0.222 0.000 0.984 103 V HN -0.080 nan 8.190 nan 0.000 0.451 104 L N 4.072 125.439 121.223 0.239 0.000 2.334 104 L HA 0.763 5.103 4.340 0.000 0.000 0.275 104 L C 0.145 177.139 176.870 0.206 0.000 1.036 104 L CA 0.505 55.461 54.840 0.195 0.000 0.807 104 L CB 2.067 44.199 42.059 0.121 0.000 1.231 104 L HN 0.733 nan 8.230 nan 0.000 0.438 105 S N 3.102 118.923 115.700 0.202 0.000 2.532 105 S HA 0.873 5.343 4.470 0.000 0.000 0.299 105 S C -1.567 173.121 174.600 0.147 0.000 1.105 105 S CA -0.486 57.847 58.200 0.222 0.000 1.018 105 S CB 1.075 64.488 63.200 0.355 0.000 1.021 105 S HN 0.414 nan 8.310 nan 0.000 0.483 106 V N 3.946 123.910 119.914 0.083 0.000 2.655 106 V HA 0.513 4.633 4.120 0.000 0.000 0.301 106 V C 0.164 176.290 176.094 0.053 0.000 1.082 106 V CA -0.992 61.333 62.300 0.041 0.000 0.899 106 V CB 1.478 33.297 31.823 -0.006 0.000 1.014 106 V HN 0.968 nan 8.190 nan 0.000 0.429 107 S N 2.099 117.852 115.700 0.088 0.000 2.592 107 S HA 0.450 4.920 4.470 0.000 0.000 0.271 107 S C 0.424 175.147 174.600 0.205 0.000 1.326 107 S CA 0.484 58.718 58.200 0.058 0.000 1.024 107 S CB 0.723 63.983 63.200 0.100 0.000 0.921 107 S HN 1.292 nan 8.310 nan 0.000 0.527 108 H N -0.585 118.616 119.070 0.218 0.000 3.540 108 H HA 0.501 5.057 4.556 0.000 0.000 0.259 108 H C 0.944 176.448 175.328 0.294 0.000 1.197 108 H CA -0.351 55.853 56.048 0.260 0.000 1.136 108 H CB -0.591 29.203 29.762 0.052 0.000 1.605 108 H HN 1.192 nan 8.280 nan 0.000 0.657 109 G N 1.267 110.221 108.800 0.258 0.000 2.697 109 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 109 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 109 G C -0.309 174.752 174.900 0.268 0.000 1.346 109 G CA -0.064 45.152 45.100 0.194 0.000 0.887 109 G HN 0.411 nan 8.290 nan 0.000 0.569 110 M N 1.355 121.046 119.600 0.152 0.000 2.157 110 M HA 0.557 5.037 4.480 0.000 0.000 0.354 110 M C 0.683 177.049 176.300 0.110 0.000 1.170 110 M CA 0.853 56.228 55.300 0.124 0.000 1.060 110 M CB 1.092 33.726 32.600 0.056 0.000 1.615 110 M HN 2.408 nan 8.290 nan 0.000 0.460 111 G N 2.068 110.923 108.800 0.092 0.000 2.619 111 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 111 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 111 G C 0.074 174.995 174.900 0.035 0.000 1.256 111 G CA -1.124 44.016 45.100 0.067 0.000 0.826 111 G HN 0.550 nan 8.290 nan 0.000 0.619 112 I N 1.245 121.840 120.570 0.042 0.000 2.091 112 I HA -0.104 4.066 4.170 0.000 0.000 0.239 112 I C 0.581 176.728 176.117 0.050 0.000 1.061 112 I CA 2.262 63.583 61.300 0.034 0.000 1.317 112 I CB -2.222 35.850 38.000 0.119 0.000 1.031 112 I HN 0.423 nan 8.210 nan 0.000 0.401 113 P HA -0.137 nan 4.420 nan 0.000 0.215 113 P C 2.199 179.540 177.300 0.069 0.000 1.153 113 P CA 1.869 65.017 63.100 0.079 0.000 0.853 113 P CB 0.019 31.764 31.700 0.075 0.000 0.788 114 S N -1.239 114.512 115.700 0.086 0.000 2.355 114 S HA -0.127 4.343 4.470 0.000 0.000 0.222 114 S C 1.875 176.577 174.600 0.169 0.000 1.031 114 S CA 0.855 59.147 58.200 0.153 0.000 0.993 114 S CB -0.938 62.365 63.200 0.171 0.000 0.859 114 S HN 0.001 nan 8.310 nan 0.000 0.453 115 I N 0.478 121.075 120.570 0.044 0.000 2.353 115 I HA -0.090 4.080 4.170 0.000 0.000 0.248 115 I C 2.452 178.516 176.117 -0.088 0.000 1.119 115 I CA 1.281 62.532 61.300 -0.081 0.000 1.417 115 I CB -0.434 37.357 38.000 -0.350 0.000 1.078 115 I HN 0.350 nan 8.210 nan 0.000 0.421 116 S N 0.939 116.610 115.700 -0.048 0.000 2.374 116 S HA -0.217 4.253 4.470 0.000 0.000 0.227 116 S C 1.928 176.555 174.600 0.045 0.000 1.037 116 S CA 1.911 60.104 58.200 -0.012 0.000 1.024 116 S CB -0.432 62.806 63.200 0.063 0.000 0.861 116 S HN 0.484 nan 8.310 nan 0.000 0.456 117 I N 1.248 121.819 120.570 0.002 0.000 2.142 117 I HA -0.185 3.985 4.170 0.000 0.000 0.240 117 I C 2.723 178.702 176.117 -0.230 0.000 1.078 117 I CA 1.398 62.649 61.300 -0.082 0.000 1.343 117 I CB -0.409 37.468 38.000 -0.206 0.000 1.046 117 I HN 0.379 nan 8.210 nan 0.000 0.405 118 M N 0.967 120.319 119.600 -0.414 0.000 2.089 118 M HA -0.249 4.231 4.480 0.000 0.000 0.257 118 M C 2.366 178.510 176.300 -0.261 0.000 1.071 118 M CA 2.146 57.048 55.300 -0.663 0.000 1.096 118 M CB -0.616 31.513 32.600 -0.785 0.000 1.330 118 M HN 0.232 nan 8.290 nan 0.000 0.403 119 L N -1.300 119.825 121.223 -0.163 0.000 2.017 119 L HA -0.267 4.073 4.340 0.000 0.000 0.208 119 L C 2.646 179.427 176.870 -0.149 0.000 1.073 119 L CA 1.142 55.903 54.840 -0.132 0.000 0.745 119 L CB -1.204 40.750 42.059 -0.176 0.000 0.894 119 L HN 0.390 nan 8.230 nan 0.000 0.432 120 H N 0.333 119.323 119.070 -0.134 0.000 2.319 120 H HA -0.190 4.366 4.556 0.000 0.000 0.297 120 H C 2.129 177.387 175.328 -0.116 0.000 1.097 120 H CA 1.925 57.904 56.048 -0.115 0.000 1.285 120 H CB 0.123 29.829 29.762 -0.093 0.000 1.368 120 H HN 0.493 nan 8.280 nan 0.000 0.495 121 E N -0.074 120.094 120.200 -0.053 0.000 2.170 121 E HA -0.077 4.273 4.350 0.000 0.000 0.191 121 E C 2.266 178.957 176.600 0.151 0.000 0.981 121 E CA 0.183 56.530 56.400 -0.088 0.000 0.830 121 E CB 0.071 29.470 29.700 -0.502 0.000 0.775 121 E HN 0.145 nan 8.360 nan 0.000 0.470 122 L N 1.104 122.459 121.223 0.219 0.000 2.072 122 L HA -0.075 4.265 4.340 0.000 0.000 0.205 122 L C 1.989 178.884 176.870 0.042 0.000 1.079 122 L CA 1.380 56.366 54.840 0.245 0.000 0.752 122 L CB -0.171 41.997 42.059 0.181 0.000 0.906 122 L HN 0.044 nan 8.230 nan 0.000 0.436 123 I N -0.252 120.301 120.570 -0.028 0.000 2.163 123 I HA -0.338 3.833 4.170 0.000 0.000 0.243 123 I C 2.470 178.526 176.117 -0.101 0.000 1.085 123 I CA 1.587 62.837 61.300 -0.082 0.000 1.347 123 I CB -0.415 37.501 38.000 -0.141 0.000 1.044 123 I HN 0.258 nan 8.210 nan 0.000 0.408 124 K N 0.497 120.811 120.400 -0.143 0.000 2.063 124 K HA -0.217 4.103 4.320 0.000 0.000 0.208 124 K C 2.179 178.552 176.600 -0.379 0.000 1.048 124 K CA 1.409 57.498 56.287 -0.329 0.000 0.928 124 K CB -0.393 31.936 32.500 -0.285 0.000 0.713 124 K HN 0.303 nan 8.250 nan 0.000 0.442 125 L N 1.346 122.511 121.223 -0.096 0.000 2.012 125 L HA -0.225 4.115 4.340 0.000 0.000 0.210 125 L C 2.090 178.999 176.870 0.064 0.000 1.073 125 L CA 1.390 56.242 54.840 0.020 0.000 0.748 125 L CB -0.145 41.965 42.059 0.085 0.000 0.891 125 L HN 0.151 nan 8.230 nan 0.000 0.431 126 L N -1.663 119.567 121.223 0.012 0.000 2.093 126 L HA -0.227 4.113 4.340 0.000 0.000 0.208 126 L C 2.506 179.417 176.870 0.068 0.000 1.085 126 L CA 1.224 56.095 54.840 0.051 0.000 0.755 126 L CB -0.785 41.283 42.059 0.015 0.000 0.904 126 L HN 0.343 nan 8.230 nan 0.000 0.435 127 Y N -0.092 120.130 120.300 -0.130 0.000 2.145 127 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 127 Y C 2.468 178.341 175.900 -0.046 0.000 1.145 127 Y CA 1.531 59.545 58.100 -0.143 0.000 1.148 127 Y CB -0.395 37.900 38.460 -0.275 0.000 0.981 127 Y HN 0.031 nan 8.280 nan 0.000 0.507 128 Y N -0.032 120.205 120.300 -0.104 0.000 2.274 128 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 128 Y C 2.611 178.505 175.900 -0.009 0.000 1.145 128 Y CA 0.694 58.682 58.100 -0.186 0.000 1.203 128 Y CB -1.324 36.937 38.460 -0.333 0.000 0.984 128 Y HN 0.266 nan 8.280 nan 0.000 0.533 129 A N -0.281 122.709 122.820 0.283 0.000 2.206 129 A HA 0.023 4.343 4.320 0.000 0.000 0.211 129 A C 1.175 178.841 177.584 0.138 0.000 1.158 129 A CA 0.456 52.680 52.037 0.311 0.000 0.761 129 A CB -0.604 18.658 19.000 0.438 0.000 0.801 129 A HN 0.435 nan 8.150 nan 0.000 0.473 130 R N -2.248 118.266 120.500 0.024 0.000 3.531 130 R HA -0.161 4.179 4.340 0.000 0.000 0.280 130 R C -0.386 175.924 176.300 0.017 0.000 1.130 130 R CA 0.370 56.452 56.100 -0.031 0.000 0.757 130 R CB -2.992 27.295 30.300 -0.022 0.000 1.218 130 R HN 0.574 nan 8.270 nan 0.000 0.454 131 C N 0.368 119.693 119.300 0.041 0.000 2.649 131 C HA 0.560 5.020 4.460 0.000 0.000 0.377 131 C C 1.211 176.213 174.990 0.019 0.000 1.321 131 C CA 0.196 59.239 59.018 0.041 0.000 2.368 131 C CB 1.215 28.988 27.740 0.054 0.000 2.597 131 C HN 0.643 nan 8.230 nan 0.000 0.678 132 S N 0.594 116.295 115.700 0.002 0.000 2.565 132 S HA 0.462 4.932 4.470 0.000 0.000 0.269 132 S C -0.749 173.826 174.600 -0.042 0.000 1.153 132 S CA -0.699 57.494 58.200 -0.012 0.000 0.835 132 S CB 0.897 64.095 63.200 -0.004 0.000 1.122 132 S HN 0.847 nan 8.310 nan 0.000 0.462 133 N N -0.481 118.189 118.700 -0.050 0.000 2.727 133 N HA -0.123 4.617 4.740 0.000 0.000 0.249 133 N C -0.447 174.975 175.510 -0.147 0.000 1.048 133 N CA 0.856 53.857 53.050 -0.082 0.000 0.714 133 N CB -1.592 36.849 38.487 -0.076 0.000 0.959 133 N HN 0.670 nan 8.380 nan 0.000 0.544 134 V N 0.810 120.652 119.914 -0.119 0.000 2.530 134 V HA 0.182 4.303 4.120 0.000 0.000 0.282 134 V C 1.039 177.055 176.094 -0.131 0.000 1.048 134 V CA 0.108 62.320 62.300 -0.146 0.000 0.997 134 V CB 1.666 33.445 31.823 -0.074 0.000 0.987 134 V HN 0.163 nan 8.190 nan 0.000 0.477 135 T N 6.781 121.228 114.554 -0.178 0.000 2.758 135 T HA 0.571 4.921 4.350 0.000 0.000 0.285 135 T C -0.366 174.395 174.700 0.101 0.000 0.981 135 T CA -0.060 62.033 62.100 -0.011 0.000 0.965 135 T CB 0.846 69.774 68.868 0.100 0.000 0.927 135 T HN 0.559 nan 8.240 nan 0.000 0.448 136 I N 4.711 125.342 120.570 0.101 0.000 2.465 136 I HA 0.626 4.796 4.170 0.000 0.000 0.291 136 I C -1.416 174.857 176.117 0.261 0.000 1.014 136 I CA -1.199 60.198 61.300 0.161 0.000 1.093 136 I CB 0.864 38.919 38.000 0.093 0.000 1.267 136 I HN 0.609 nan 8.210 nan 0.000 0.431 137 I N 7.132 127.847 120.570 0.241 0.000 2.499 137 I HA 0.418 4.588 4.170 0.000 0.000 0.288 137 I C -0.445 175.649 176.117 -0.037 0.000 1.048 137 I CA -0.734 60.652 61.300 0.144 0.000 1.062 137 I CB 2.019 40.045 38.000 0.044 0.000 1.238 137 I HN 0.545 nan 8.210 nan 0.000 0.426 138 R N 7.365 127.698 120.500 -0.278 0.000 2.265 138 R HA 0.621 4.961 4.340 0.000 0.000 0.314 138 R C -0.851 175.283 176.300 -0.277 0.000 1.053 138 R CA -0.375 55.441 56.100 -0.474 0.000 0.931 138 R CB 0.785 30.487 30.300 -0.996 0.000 1.024 138 R HN 0.714 nan 8.270 nan 0.000 0.457 139 I N 1.220 121.652 120.570 -0.231 0.000 2.562 139 I HA 0.902 5.072 4.170 0.000 0.000 0.301 139 I C -0.026 176.011 176.117 -0.133 0.000 1.003 139 I CA -0.580 60.612 61.300 -0.180 0.000 1.127 139 I CB 2.302 40.178 38.000 -0.207 0.000 1.304 139 I HN 0.764 nan 8.210 nan 0.000 0.446 140 G N 2.818 111.558 108.800 -0.100 0.000 2.428 140 G HA2 0.529 4.489 3.960 0.000 0.000 0.305 140 G HA3 0.529 4.489 3.960 0.000 0.000 0.305 140 G C -1.069 173.802 174.900 -0.048 0.000 1.260 140 G CA -0.075 44.986 45.100 -0.064 0.000 0.853 140 G HN 0.901 nan 8.290 nan 0.000 0.480 141 T N -2.129 112.413 114.554 -0.019 0.000 2.942 141 T HA 0.880 5.230 4.350 0.000 0.000 0.289 141 T C -0.001 174.707 174.700 0.013 0.000 1.044 141 T CA 0.293 62.391 62.100 -0.002 0.000 1.023 141 T CB 1.652 70.535 68.868 0.024 0.000 1.123 141 T HN 2.126 nan 8.240 nan 0.000 0.512 142 S N -0.636 115.072 115.700 0.013 0.000 2.611 142 S HA 0.747 5.217 4.470 0.000 0.000 0.268 142 S C -0.269 174.336 174.600 0.008 0.000 1.156 142 S CA -0.821 57.387 58.200 0.014 0.000 0.817 142 S CB 1.006 64.196 63.200 -0.016 0.000 1.122 142 S HN 1.357 nan 8.310 nan 0.000 0.466 143 G N -0.308 108.487 108.800 -0.009 0.000 2.332 143 G HA2 0.589 4.549 3.960 0.000 0.000 0.310 143 G HA3 0.589 4.549 3.960 0.000 0.000 0.310 143 G C 0.207 175.085 174.900 -0.037 0.000 1.123 143 G CA -0.389 44.691 45.100 -0.033 0.000 0.873 143 G HN 1.031 nan 8.290 nan 0.000 0.460 144 G N 0.405 109.182 108.800 -0.039 0.000 2.400 144 G HA2 0.537 4.497 3.960 0.000 0.000 0.301 144 G HA3 0.537 4.497 3.960 0.000 0.000 0.301 144 G C -0.301 174.582 174.900 -0.028 0.000 1.154 144 G CA -0.670 44.409 45.100 -0.034 0.000 0.852 144 G HN 0.677 nan 8.290 nan 0.000 0.511 145 I N 1.554 122.124 120.570 0.000 0.000 2.382 145 I HA 0.447 4.617 4.170 0.000 0.000 0.285 145 I C 1.033 177.178 176.117 0.047 0.000 1.007 145 I CA -0.246 61.057 61.300 0.004 0.000 1.142 145 I CB 1.600 39.621 38.000 0.036 0.000 1.289 145 I HN 0.852 nan 8.210 nan 0.000 0.453 146 G N 5.310 114.045 108.800 -0.110 0.000 2.143 146 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 146 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 146 G C -0.181 174.715 174.900 -0.005 0.000 0.981 146 G CA -0.208 44.782 45.100 -0.183 0.000 0.665 146 G HN 0.487 nan 8.290 nan 0.000 0.528 147 L N 0.501 121.724 121.223 -0.001 0.000 2.342 147 L HA 0.551 4.891 4.340 0.000 0.000 0.271 147 L C 0.790 177.639 176.870 -0.034 0.000 1.008 147 L CA -1.306 53.531 54.840 -0.004 0.000 0.818 147 L CB 1.467 43.522 42.059 -0.007 0.000 1.296 147 L HN 0.435 nan 8.230 nan 0.000 0.427 148 E N 1.332 121.511 120.200 -0.036 0.000 2.392 148 E HA 0.201 4.551 4.350 0.000 0.000 0.264 148 E C -2.511 174.032 176.600 -0.095 0.000 1.024 148 E CA -1.866 54.508 56.400 -0.044 0.000 0.903 148 E CB -0.186 29.497 29.700 -0.028 0.000 0.963 148 E HN 0.216 nan 8.360 nan 0.000 0.432 149 P HA 0.047 nan 4.420 nan 0.000 0.268 149 P C 0.611 177.593 177.300 -0.531 0.000 1.204 149 P CA 0.999 63.987 63.100 -0.186 0.000 0.768 149 P CB 0.757 32.472 31.700 0.026 0.000 0.842 150 G N 1.370 109.609 108.800 -0.936 0.000 2.179 150 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 150 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 150 G C 0.256 174.846 174.900 -0.517 0.000 0.990 150 G CA -0.168 44.169 45.100 -1.272 0.000 0.646 150 G HN 0.577 nan 8.290 nan 0.000 0.517 151 T N 1.221 115.588 114.554 -0.312 0.000 2.916 151 T HA 0.427 4.777 4.350 0.000 0.000 0.303 151 T C 0.557 175.164 174.700 -0.154 0.000 1.025 151 T CA 0.115 62.124 62.100 -0.151 0.000 1.142 151 T CB 2.235 71.050 68.868 -0.087 0.000 0.947 151 T HN 0.420 nan 8.240 nan 0.000 0.544 152 V N 4.823 124.685 119.914 -0.085 0.000 2.383 152 V HA 0.247 4.367 4.120 0.000 0.000 0.275 152 V C 0.176 176.257 176.094 -0.021 0.000 1.036 152 V CA -0.564 61.686 62.300 -0.084 0.000 0.889 152 V CB 1.304 33.082 31.823 -0.074 0.000 0.985 152 V HN 0.678 nan 8.190 nan 0.000 0.459 153 V N 7.115 127.002 119.914 -0.044 0.000 2.394 153 V HA 0.448 4.569 4.120 0.000 0.000 0.282 153 V C 0.046 176.123 176.094 -0.029 0.000 1.031 153 V CA -0.416 61.865 62.300 -0.032 0.000 0.881 153 V CB 1.579 33.377 31.823 -0.042 0.000 0.982 153 V HN 0.643 nan 8.190 nan 0.000 0.451 154 I N 3.862 124.421 120.570 -0.018 0.000 2.304 154 I HA 0.252 4.422 4.170 0.000 0.000 0.291 154 I C 0.584 176.687 176.117 -0.025 0.000 1.018 154 I CA -0.089 61.198 61.300 -0.022 0.000 1.260 154 I CB 1.440 39.432 38.000 -0.015 0.000 1.390 154 I HN 0.528 nan 8.210 nan 0.000 0.475 155 T N 5.499 120.038 114.554 -0.025 0.000 2.834 155 T HA 0.038 4.388 4.350 0.000 0.000 0.298 155 T C 1.009 175.703 174.700 -0.011 0.000 0.966 155 T CA -0.067 62.022 62.100 -0.018 0.000 1.141 155 T CB 1.467 70.329 68.868 -0.010 0.000 0.905 155 T HN 0.667 nan 8.240 nan 0.000 0.535 156 E N 2.448 122.639 120.200 -0.015 0.000 2.079 156 E HA 0.045 4.395 4.350 0.000 0.000 0.191 156 E C 0.189 176.786 176.600 -0.005 0.000 0.961 156 E CA 0.590 56.982 56.400 -0.013 0.000 0.823 156 E CB 0.435 30.122 29.700 -0.022 0.000 0.789 156 E HN 0.622 nan 8.360 nan 0.000 0.459 157 Q N 0.015 119.813 119.800 -0.004 0.000 2.337 157 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 157 Q C -1.459 174.552 176.000 0.018 0.000 1.043 157 Q CA -0.715 55.093 55.803 0.009 0.000 0.794 157 Q CB 2.230 30.974 28.738 0.010 0.000 1.281 157 Q HN 0.183 nan 8.270 nan 0.000 0.446 158 A N 2.129 124.966 122.820 0.029 0.000 2.354 158 A HA 0.553 4.873 4.320 0.000 0.000 0.281 158 A C 0.042 177.662 177.584 0.059 0.000 1.174 158 A CA -0.382 51.679 52.037 0.040 0.000 0.828 158 A CB 0.058 19.082 19.000 0.041 0.000 1.099 158 A HN 0.524 nan 8.150 nan 0.000 0.516 159 V N 0.808 120.767 119.914 0.074 0.000 3.046 159 V HA 0.786 4.906 4.120 0.000 0.000 0.316 159 V C -0.243 175.919 176.094 0.115 0.000 1.104 159 V CA -0.769 61.590 62.300 0.098 0.000 1.006 159 V CB 1.705 33.601 31.823 0.121 0.000 1.058 159 V HN 0.902 nan 8.190 nan 0.000 0.440 160 D N 0.295 120.755 120.400 0.100 0.000 2.478 160 D HA 0.257 4.898 4.640 0.000 0.000 0.274 160 D C 1.211 177.544 176.300 0.055 0.000 1.234 160 D CA 0.355 54.402 54.000 0.077 0.000 1.069 160 D CB 0.175 40.997 40.800 0.036 0.000 1.113 160 D HN 0.837 nan 8.370 nan 0.000 0.571 161 T N -3.786 110.774 114.554 0.010 0.000 3.160 161 T HA -0.009 4.341 4.350 0.000 0.000 0.257 161 T C 1.255 175.747 174.700 -0.346 0.000 1.147 161 T CA -0.001 62.101 62.100 0.004 0.000 1.064 161 T CB -0.948 67.955 68.868 0.057 0.000 0.949 161 T HN 0.428 nan 8.240 nan 0.000 0.526 162 C N 1.108 120.160 119.300 -0.414 0.000 2.884 162 C HA 0.446 4.906 4.460 0.000 0.000 0.287 162 C C 0.164 174.792 174.990 -0.603 0.000 1.310 162 C CA -0.955 57.678 59.018 -0.640 0.000 1.725 162 C CB -1.962 25.616 27.740 -0.270 0.000 2.060 162 C HN 0.677 nan 8.230 nan 0.000 0.618 163 F N -0.047 119.912 119.950 0.015 0.000 2.988 163 F HA -0.183 4.344 4.527 0.000 0.000 0.287 163 F C 0.413 176.209 175.800 -0.007 0.000 0.781 163 F CA 0.446 58.438 58.000 -0.014 0.000 1.221 163 F CB -2.336 36.636 39.000 -0.046 0.000 1.392 163 F HN 0.262 nan 8.300 nan 0.000 0.425 164 K N 0.520 120.975 120.400 0.091 0.000 2.138 164 K HA 0.774 5.094 4.320 0.000 0.000 0.263 164 K C 0.557 177.193 176.600 0.061 0.000 0.965 164 K CA -0.095 56.228 56.287 0.061 0.000 0.868 164 K CB 1.493 34.007 32.500 0.022 0.000 1.083 164 K HN 0.133 nan 8.250 nan 0.000 0.443 165 A N 3.821 126.672 122.820 0.052 0.000 3.048 165 A HA 0.072 4.392 4.320 0.000 0.000 0.264 165 A C -0.620 176.997 177.584 0.054 0.000 1.796 165 A CA 0.344 52.411 52.037 0.050 0.000 1.445 165 A CB -0.501 18.519 19.000 0.034 0.000 1.074 165 A HN 0.730 nan 8.150 nan 0.000 0.621 166 E N -0.448 119.795 120.200 0.073 0.000 2.343 166 E HA 0.466 4.816 4.350 0.000 0.000 0.278 166 E C -1.750 174.945 176.600 0.157 0.000 0.910 166 E CA -0.603 55.847 56.400 0.084 0.000 0.757 166 E CB 2.121 31.843 29.700 0.037 0.000 1.218 166 E HN 0.407 nan 8.360 nan 0.000 0.435 167 F N 2.360 122.306 119.950 -0.007 0.000 2.427 167 F HA 0.312 4.839 4.527 0.000 0.000 0.348 167 F C -0.442 175.354 175.800 -0.008 0.000 1.125 167 F CA -0.607 57.390 58.000 -0.005 0.000 0.989 167 F CB 1.113 40.108 39.000 -0.007 0.000 1.165 167 F HN 0.340 nan 8.300 nan 0.000 0.442 168 E N 6.211 126.047 120.200 -0.607 0.000 2.197 168 E HA 0.324 4.674 4.350 0.000 0.000 0.281 168 E C -1.193 174.890 176.600 -0.862 0.000 0.995 168 E CA -0.497 55.568 56.400 -0.558 0.000 0.808 168 E CB 1.089 30.616 29.700 -0.288 0.000 1.093 168 E HN 0.820 nan 8.360 nan 0.000 0.394 169 Q N 3.733 123.202 119.800 -0.551 0.000 2.456 169 Q HA 0.423 4.763 4.340 0.000 0.000 0.283 169 Q C -0.800 175.100 176.000 -0.168 0.000 1.084 169 Q CA -1.042 54.549 55.803 -0.353 0.000 0.801 169 Q CB 1.273 29.862 28.738 -0.248 0.000 1.434 169 Q HN 0.374 nan 8.270 nan 0.000 0.419 170 I N 2.224 122.733 120.570 -0.103 0.000 2.312 170 I HA 0.297 4.468 4.170 0.000 0.000 0.291 170 I C -0.456 175.640 176.117 -0.035 0.000 1.031 170 I CA -0.763 60.500 61.300 -0.061 0.000 1.293 170 I CB 0.834 38.807 38.000 -0.045 0.000 1.403 170 I HN 0.441 nan 8.210 nan 0.000 0.484 171 V N 7.370 127.266 119.914 -0.031 0.000 2.378 171 V HA 0.339 4.459 4.120 0.000 0.000 0.288 171 V C 0.700 176.783 176.094 -0.018 0.000 1.016 171 V CA -0.796 61.494 62.300 -0.017 0.000 0.840 171 V CB 1.562 33.378 31.823 -0.011 0.000 0.994 171 V HN 0.674 nan 8.190 nan 0.000 0.431 172 L N 4.938 126.152 121.223 -0.015 0.000 3.678 172 L HA -0.286 4.054 4.340 0.000 0.000 0.425 172 L C 1.401 178.261 176.870 -0.016 0.000 1.240 172 L CA 0.711 55.542 54.840 -0.014 0.000 0.876 172 L CB -1.802 40.249 42.059 -0.013 0.000 1.766 172 L HN 1.166 nan 8.230 nan 0.000 0.917 173 G N -0.937 107.852 108.800 -0.018 0.000 2.225 173 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 173 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 173 G C 0.256 175.142 174.900 -0.024 0.000 0.988 173 G CA 0.652 45.741 45.100 -0.019 0.000 0.625 173 G HN 0.485 nan 8.290 nan 0.000 0.527 174 K N 1.019 121.403 120.400 -0.026 0.000 2.182 174 K HA 0.516 4.836 4.320 0.000 0.000 0.262 174 K C 0.513 177.087 176.600 -0.042 0.000 0.957 174 K CA -0.963 55.306 56.287 -0.030 0.000 0.842 174 K CB 0.701 33.186 32.500 -0.026 0.000 1.099 174 K HN 0.266 nan 8.250 nan 0.000 0.438 175 R N 1.809 122.280 120.500 -0.048 0.000 2.522 175 R HA 0.153 4.493 4.340 0.000 0.000 0.284 175 R C -0.538 175.723 176.300 -0.065 0.000 1.032 175 R CA -0.255 55.805 56.100 -0.067 0.000 1.049 175 R CB 0.596 30.856 30.300 -0.066 0.000 0.956 175 R HN 0.221 nan 8.270 nan 0.000 0.422 176 V N 5.918 125.781 119.914 -0.085 0.000 2.482 176 V HA 0.341 4.461 4.120 0.000 0.000 0.295 176 V C -0.083 175.953 176.094 -0.096 0.000 1.026 176 V CA -0.624 61.634 62.300 -0.071 0.000 0.856 176 V CB 1.745 33.539 31.823 -0.048 0.000 1.001 176 V HN 0.600 nan 8.190 nan 0.000 0.424 177 I N 5.265 125.795 120.570 -0.068 0.000 2.392 177 I HA 0.615 4.785 4.170 0.000 0.000 0.295 177 I C 0.217 176.325 176.117 -0.015 0.000 0.985 177 I CA -0.474 60.790 61.300 -0.061 0.000 1.221 177 I CB 1.443 39.414 38.000 -0.049 0.000 1.366 177 I HN 0.481 nan 8.210 nan 0.000 0.467 178 R N 4.166 124.680 120.500 0.023 0.000 2.837 178 R HA 0.520 4.860 4.340 0.000 0.000 0.271 178 R C -1.045 175.301 176.300 0.076 0.000 0.993 178 R CA -1.130 55.006 56.100 0.059 0.000 0.931 178 R CB 2.433 32.794 30.300 0.102 0.000 1.206 178 R HN 0.462 nan 8.270 nan 0.000 0.474 179 K N 0.677 121.104 120.400 0.046 0.000 2.174 179 K HA 0.154 4.474 4.320 0.000 0.000 0.275 179 K C -0.177 176.444 176.600 0.035 0.000 1.015 179 K CA -0.203 56.105 56.287 0.036 0.000 0.933 179 K CB 1.108 33.615 32.500 0.012 0.000 1.025 179 K HN 0.567 nan 8.250 nan 0.000 0.463 180 T N -0.556 114.021 114.554 0.037 0.000 3.579 180 T HA 0.074 4.425 4.350 0.000 0.000 0.328 180 T C -0.332 174.366 174.700 -0.004 0.000 1.481 180 T CA -0.906 61.204 62.100 0.017 0.000 1.144 180 T CB -0.213 68.678 68.868 0.039 0.000 1.205 180 T HN 0.366 nan 8.240 nan 0.000 0.812 181 D N 3.393 123.777 120.400 -0.027 0.000 2.402 181 D HA 0.219 4.859 4.640 0.000 0.000 0.235 181 D C -0.240 176.033 176.300 -0.045 0.000 1.226 181 D CA -0.437 53.543 54.000 -0.033 0.000 0.918 181 D CB 0.089 40.865 40.800 -0.041 0.000 1.043 181 D HN 0.524 nan 8.370 nan 0.000 0.506 182 L N 3.801 125.011 121.223 -0.022 0.000 2.289 182 L HA 0.271 4.611 4.340 0.000 0.000 0.285 182 L C 0.919 177.780 176.870 -0.015 0.000 1.049 182 L CA -0.894 53.937 54.840 -0.015 0.000 0.804 182 L CB 1.105 43.173 42.059 0.014 0.000 1.195 182 L HN 0.405 nan 8.230 nan 0.000 0.428 183 N N 3.265 121.954 118.700 -0.019 0.000 2.414 183 N HA -0.064 4.676 4.740 0.000 0.000 0.268 183 N C 0.715 176.223 175.510 -0.002 0.000 1.286 183 N CA 0.441 53.484 53.050 -0.012 0.000 0.896 183 N CB 0.876 39.358 38.487 -0.008 0.000 1.093 183 N HN 0.616 nan 8.380 nan 0.000 0.480 184 K N 3.325 123.725 120.400 0.000 0.000 2.097 184 K HA -0.083 4.237 4.320 0.000 0.000 0.205 184 K C 1.550 178.157 176.600 0.012 0.000 1.050 184 K CA 1.071 57.359 56.287 0.003 0.000 0.938 184 K CB 0.245 32.747 32.500 0.002 0.000 0.718 184 K HN 0.527 nan 8.250 nan 0.000 0.442 185 K N 0.644 121.057 120.400 0.022 0.000 2.025 185 K HA -0.123 4.197 4.320 0.000 0.000 0.207 185 K C 2.082 178.714 176.600 0.053 0.000 1.049 185 K CA 0.752 57.063 56.287 0.040 0.000 0.933 185 K CB -0.211 32.319 32.500 0.049 0.000 0.714 185 K HN -0.009 nan 8.250 nan 0.000 0.438 186 L N 1.552 122.801 121.223 0.043 0.000 2.013 186 L HA -0.210 4.130 4.340 0.000 0.000 0.212 186 L C 2.122 178.965 176.870 -0.046 0.000 1.073 186 L CA 1.538 56.386 54.840 0.013 0.000 0.753 186 L CB -0.602 41.453 42.059 -0.006 0.000 0.890 186 L HN -0.079 nan 8.230 nan 0.000 0.432 187 V N -0.475 119.423 119.914 -0.028 0.000 2.250 187 V HA -0.396 3.724 4.120 0.000 0.000 0.250 187 V C 2.628 178.717 176.094 -0.009 0.000 1.060 187 V CA 2.140 64.423 62.300 -0.027 0.000 1.030 187 V CB -0.792 31.023 31.823 -0.012 0.000 0.643 187 V HN 0.612 nan 8.190 nan 0.000 0.445 188 Q N 0.407 120.216 119.800 0.015 0.000 2.050 188 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 188 Q C 2.099 178.138 176.000 0.064 0.000 0.980 188 Q CA 2.255 58.079 55.803 0.035 0.000 0.840 188 Q CB -0.444 28.318 28.738 0.040 0.000 0.898 188 Q HN 0.722 nan 8.270 nan 0.000 0.424 189 E N -0.350 119.909 120.200 0.097 0.000 2.118 189 E HA -0.192 4.158 4.350 0.000 0.000 0.195 189 E C 2.039 178.748 176.600 0.183 0.000 0.992 189 E CA 1.365 57.882 56.400 0.196 0.000 0.804 189 E CB -0.190 29.737 29.700 0.379 0.000 0.741 189 E HN 0.355 nan 8.360 nan 0.000 0.458 190 L N 0.261 121.499 121.223 0.024 0.000 2.109 190 L HA -0.150 4.191 4.340 0.000 0.000 0.207 190 L C 2.403 179.311 176.870 0.063 0.000 1.086 190 L CA 0.260 55.098 54.840 -0.004 0.000 0.760 190 L CB -0.193 41.779 42.059 -0.145 0.000 0.910 190 L HN 0.151 nan 8.230 nan 0.000 0.437 191 L N -0.280 120.970 121.223 0.045 0.000 2.017 191 L HA -0.215 4.125 4.340 0.000 0.000 0.208 191 L C 2.336 179.240 176.870 0.057 0.000 1.073 191 L CA 1.747 56.612 54.840 0.043 0.000 0.745 191 L CB -0.382 41.693 42.059 0.026 0.000 0.894 191 L HN 0.096 nan 8.230 nan 0.000 0.432 192 L N -1.603 119.668 121.223 0.081 0.000 2.013 192 L HA -0.342 3.998 4.340 0.000 0.000 0.212 192 L C 2.644 179.589 176.870 0.124 0.000 1.073 192 L CA 1.719 56.614 54.840 0.092 0.000 0.753 192 L CB -0.831 41.293 42.059 0.108 0.000 0.890 192 L HN 0.402 nan 8.230 nan 0.000 0.432 193 C N -1.385 118.035 119.300 0.199 0.000 2.413 193 C HA -0.191 4.269 4.460 0.000 0.000 0.277 193 C C 3.321 178.378 174.990 0.111 0.000 1.265 193 C CA 1.468 60.670 59.018 0.307 0.000 1.752 193 C CB -0.698 27.320 27.740 0.464 0.000 1.998 193 C HN 0.565 nan 8.230 nan 0.000 0.489 194 S N -0.057 115.672 115.700 0.048 0.000 2.414 194 S HA 0.027 4.497 4.470 0.000 0.000 0.227 194 S C 1.980 176.499 174.600 -0.135 0.000 1.022 194 S CA 1.165 59.321 58.200 -0.072 0.000 0.958 194 S CB -0.210 62.994 63.200 0.006 0.000 0.797 194 S HN 0.600 nan 8.310 nan 0.000 0.493 195 A N 1.229 124.016 122.820 -0.056 0.000 1.969 195 A HA -0.029 4.291 4.320 0.000 0.000 0.218 195 A C 1.936 179.475 177.584 -0.076 0.000 1.169 195 A CA 1.361 53.363 52.037 -0.059 0.000 0.635 195 A CB -0.468 18.522 19.000 -0.017 0.000 0.810 195 A HN 0.689 nan 8.150 nan 0.000 0.445 196 E N -0.059 120.107 120.200 -0.056 0.000 2.072 196 E HA -0.061 4.289 4.350 0.000 0.000 0.190 196 E C 1.938 178.439 176.600 -0.164 0.000 0.982 196 E CA 0.781 57.147 56.400 -0.057 0.000 0.803 196 E CB -0.268 29.459 29.700 0.044 0.000 0.755 196 E HN 0.565 nan 8.360 nan 0.000 0.453 197 L N 0.798 121.836 121.223 -0.307 0.000 2.017 197 L HA -0.129 4.211 4.340 0.000 0.000 0.208 197 L C 1.539 178.201 176.870 -0.347 0.000 1.073 197 L CA 0.810 55.388 54.840 -0.436 0.000 0.745 197 L CB -0.378 41.314 42.059 -0.612 0.000 0.894 197 L HN 0.140 nan 8.230 nan 0.000 0.432 198 S N 0.024 115.517 115.700 -0.345 0.000 3.477 198 S HA -0.235 4.235 4.470 0.000 0.000 0.371 198 S C 0.865 175.280 174.600 -0.308 0.000 0.965 198 S CA 0.992 59.021 58.200 -0.286 0.000 1.239 198 S CB -0.905 62.198 63.200 -0.161 0.000 0.918 198 S HN 0.595 nan 8.310 nan 0.000 0.498 199 E N -0.325 119.555 120.200 -0.534 0.000 2.460 199 E HA 0.307 4.657 4.350 0.000 0.000 0.200 199 E C 0.131 176.622 176.600 -0.183 0.000 1.011 199 E CA 0.611 56.794 56.400 -0.361 0.000 0.912 199 E CB 0.400 29.911 29.700 -0.314 0.000 0.953 199 E HN 0.788 nan 8.360 nan 0.000 0.494 200 F N -2.552 117.380 119.950 -0.030 0.000 2.725 200 F HA 0.305 4.832 4.527 0.000 0.000 0.309 200 F C -0.545 175.236 175.800 -0.033 0.000 1.132 200 F CA -1.570 56.415 58.000 -0.025 0.000 0.957 200 F CB 0.322 39.309 39.000 -0.022 0.000 1.286 200 F HN -0.414 nan 8.300 nan 0.000 0.440 201 T N 1.591 116.265 114.554 0.200 0.000 2.905 201 T HA 0.412 4.762 4.350 0.000 0.000 0.299 201 T C -0.239 174.574 174.700 0.188 0.000 1.024 201 T CA 0.383 62.555 62.100 0.120 0.000 1.151 201 T CB 0.120 69.024 68.868 0.061 0.000 0.987 201 T HN 0.719 nan 8.240 nan 0.000 0.535 202 T N 2.737 117.361 114.554 0.116 0.000 2.921 202 T HA 0.597 4.947 4.350 0.000 0.000 0.297 202 T C -0.219 174.507 174.700 0.045 0.000 1.013 202 T CA -0.835 61.333 62.100 0.113 0.000 0.990 202 T CB 1.440 70.393 68.868 0.142 0.000 1.023 202 T HN 0.664 nan 8.240 nan 0.000 0.447 203 V N 0.404 120.333 119.914 0.025 0.000 3.001 203 V HA 0.933 5.053 4.120 0.000 0.000 0.314 203 V C -0.847 175.241 176.094 -0.010 0.000 1.099 203 V CA -0.912 61.389 62.300 0.001 0.000 0.989 203 V CB 2.006 33.822 31.823 -0.010 0.000 1.040 203 V HN 0.616 nan 8.190 nan 0.000 0.434 204 V N 2.911 122.813 119.914 -0.021 0.000 2.398 204 V HA 0.954 5.074 4.120 0.000 0.000 0.286 204 V C 0.747 176.813 176.094 -0.047 0.000 1.026 204 V CA 0.840 63.124 62.300 -0.027 0.000 0.868 204 V CB 0.722 32.532 31.823 -0.021 0.000 0.982 204 V HN 1.504 nan 8.190 nan 0.000 0.443 205 G N 3.690 112.460 108.800 -0.050 0.000 2.550 205 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 205 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 205 G C -1.551 173.313 174.900 -0.060 0.000 1.402 205 G CA -0.837 44.219 45.100 -0.073 0.000 0.784 205 G HN 0.462 nan 8.290 nan 0.000 0.482 206 N N -0.055 118.601 118.700 -0.074 0.000 2.524 206 N HA 0.640 5.380 4.740 0.000 0.000 0.283 206 N C -0.521 174.964 175.510 -0.042 0.000 1.142 206 N CA 0.096 53.117 53.050 -0.049 0.000 0.984 206 N CB 1.545 40.002 38.487 -0.049 0.000 1.155 206 N HN 0.386 nan 8.380 nan 0.000 0.467 207 T N 1.194 115.740 114.554 -0.013 0.000 2.812 207 T HA 0.334 4.684 4.350 0.000 0.000 0.282 207 T C -0.002 174.714 174.700 0.028 0.000 0.990 207 T CA -0.519 61.578 62.100 -0.004 0.000 0.960 207 T CB 0.928 69.790 68.868 -0.010 0.000 0.948 207 T HN 0.299 nan 8.240 nan 0.000 0.438 208 M N 3.394 123.017 119.600 0.039 0.000 2.108 208 M HA 0.453 4.933 4.480 0.000 0.000 0.354 208 M C -0.540 175.806 176.300 0.076 0.000 1.229 208 M CA -0.482 54.870 55.300 0.086 0.000 1.081 208 M CB 0.211 32.886 32.600 0.124 0.000 1.606 208 M HN 0.707 nan 8.290 nan 0.000 0.467 209 C N 5.080 124.432 119.300 0.086 0.000 2.330 209 C HA 0.852 5.312 4.460 0.000 0.000 0.344 209 C C 0.299 175.351 174.990 0.103 0.000 1.273 209 C CA -0.045 59.021 59.018 0.080 0.000 1.879 209 C CB 0.482 28.265 27.740 0.072 0.000 2.376 209 C HN 0.952 nan 8.230 nan 0.000 0.534 210 T N 3.226 117.839 114.554 0.098 0.000 2.901 210 T HA 0.512 4.863 4.350 0.000 0.000 0.293 210 T C 0.180 174.945 174.700 0.108 0.000 1.084 210 T CA -0.770 61.392 62.100 0.103 0.000 1.008 210 T CB 1.221 70.147 68.868 0.096 0.000 1.170 210 T HN 0.515 nan 8.240 nan 0.000 0.509 211 L N 0.156 121.442 121.223 0.105 0.000 2.607 211 L HA 0.451 4.791 4.340 0.000 0.000 0.228 211 L C 0.151 177.094 176.870 0.121 0.000 1.123 211 L CA 0.151 55.056 54.840 0.108 0.000 0.890 211 L CB 0.095 42.210 42.059 0.094 0.000 1.103 211 L HN 0.782 nan 8.230 nan 0.000 0.468 212 D N -2.107 118.375 120.400 0.136 0.000 2.927 212 D HA 0.110 4.750 4.640 0.000 0.000 0.219 212 D C 0.045 176.464 176.300 0.198 0.000 1.248 212 D CA -0.590 53.517 54.000 0.178 0.000 0.861 212 D CB 1.332 42.227 40.800 0.158 0.000 1.677 212 D HN -0.070 nan 8.370 nan 0.000 0.511 213 F N 2.700 122.688 119.950 0.064 0.000 2.335 213 F HA 0.140 4.667 4.527 0.000 0.000 0.296 213 F C 0.271 175.964 175.800 -0.178 0.000 1.091 213 F CA 1.023 58.976 58.000 -0.078 0.000 1.399 213 F CB 0.128 39.032 39.000 -0.161 0.000 1.067 213 F HN 0.458 nan 8.300 nan 0.000 0.520 214 Y N 0.486 120.891 120.300 0.174 0.000 2.304 214 Y HA 0.059 4.609 4.550 0.000 0.000 0.265 214 Y C 2.422 178.379 175.900 0.095 0.000 1.074 214 Y CA 1.197 59.357 58.100 0.100 0.000 1.102 214 Y CB -0.968 37.585 38.460 0.156 0.000 1.037 214 Y HN -0.192 nan 8.280 nan 0.000 0.484 215 E N -0.051 120.332 120.200 0.306 0.000 2.204 215 E HA -0.128 4.222 4.350 0.000 0.000 0.195 215 E C 2.183 178.885 176.600 0.169 0.000 0.990 215 E CA 0.848 57.418 56.400 0.285 0.000 0.821 215 E CB -0.386 29.449 29.700 0.226 0.000 0.750 215 E HN 0.608 nan 8.360 nan 0.000 0.477 216 G N 0.607 109.482 108.800 0.126 0.000 2.534 216 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 216 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 216 G C 1.283 176.212 174.900 0.049 0.000 1.128 216 G CA 0.253 45.398 45.100 0.075 0.000 0.784 216 G HN 0.182 nan 8.290 nan 0.000 0.542 217 Q N -1.242 118.565 119.800 0.013 0.000 2.164 217 Q HA 0.312 4.652 4.340 0.000 0.000 0.226 217 Q C 1.282 177.283 176.000 0.002 0.000 0.813 217 Q CA 0.215 56.005 55.803 -0.020 0.000 0.978 217 Q CB 1.184 29.808 28.738 -0.191 0.000 1.149 217 Q HN 0.392 nan 8.270 nan 0.000 0.489 218 G N 1.961 110.776 108.800 0.025 0.000 2.137 218 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 218 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 218 G C -0.015 175.004 174.900 0.197 0.000 1.002 218 G CA -0.167 44.932 45.100 -0.002 0.000 0.702 218 G HN 0.159 nan 8.290 nan 0.000 0.515 219 R N -0.728 119.875 120.500 0.171 0.000 2.694 219 R HA 0.418 4.758 4.340 0.000 0.000 0.268 219 R C 1.356 177.813 176.300 0.262 0.000 1.061 219 R CA -0.042 56.153 56.100 0.159 0.000 1.133 219 R CB 0.355 30.694 30.300 0.065 0.000 1.020 219 R HN 0.256 nan 8.270 nan 0.000 0.475 220 L N 1.721 123.052 121.223 0.181 0.000 2.640 220 L HA 0.055 4.395 4.340 0.000 0.000 0.230 220 L C 0.436 177.345 176.870 0.064 0.000 1.123 220 L CA 0.212 55.106 54.840 0.091 0.000 0.900 220 L CB 0.020 42.130 42.059 0.085 0.000 1.146 220 L HN 0.668 nan 8.230 nan 0.000 0.484 221 D N -1.000 119.492 120.400 0.153 0.000 2.538 221 D HA 0.121 4.761 4.640 0.000 0.000 0.231 221 D C 0.794 177.138 176.300 0.073 0.000 1.229 221 D CA -0.178 53.904 54.000 0.137 0.000 0.828 221 D CB 0.099 41.010 40.800 0.186 0.000 1.035 221 D HN 0.007 nan 8.370 nan 0.000 0.495 222 G N -0.179 108.641 108.800 0.033 0.000 2.621 222 G HA2 0.410 4.370 3.960 0.000 0.000 0.271 222 G HA3 0.410 4.370 3.960 0.000 0.000 0.271 222 G C 1.013 175.780 174.900 -0.222 0.000 1.236 222 G CA -0.214 44.710 45.100 -0.293 0.000 0.958 222 G HN 0.177 nan 8.290 nan 0.000 0.512 223 A N -0.995 121.681 122.820 -0.239 0.000 2.014 223 A HA 0.317 4.637 4.320 0.000 0.000 0.218 223 A C 0.891 178.417 177.584 -0.096 0.000 1.163 223 A CA 0.728 52.680 52.037 -0.142 0.000 0.652 223 A CB -0.317 18.610 19.000 -0.123 0.000 0.808 223 A HN 0.395 nan 8.150 nan 0.000 0.449 224 L N -1.904 119.266 121.223 -0.087 0.000 2.381 224 L HA 0.603 4.943 4.340 0.000 0.000 0.268 224 L C -0.875 175.930 176.870 -0.109 0.000 0.997 224 L CA -0.646 54.149 54.840 -0.075 0.000 0.818 224 L CB 2.232 44.266 42.059 -0.042 0.000 1.310 224 L HN 0.102 nan 8.230 nan 0.000 0.416 225 C N 0.732 119.930 119.300 -0.171 0.000 2.871 225 C HA 0.419 4.879 4.460 0.000 0.000 0.378 225 C C 0.845 175.623 174.990 -0.353 0.000 1.052 225 C CA -0.254 58.545 59.018 -0.365 0.000 1.250 225 C CB 1.341 28.837 27.740 -0.406 0.000 1.689 225 C HN 0.952 nan 8.230 nan 0.000 0.506 226 S N 2.533 117.993 115.700 -0.401 0.000 2.540 226 S HA 0.302 4.772 4.470 0.000 0.000 0.218 226 S C -0.141 174.420 174.600 -0.064 0.000 0.977 226 S CA -0.051 58.062 58.200 -0.146 0.000 0.918 226 S CB -0.151 63.052 63.200 0.004 0.000 0.806 226 S HN 0.968 nan 8.310 nan 0.000 0.496 227 Y N 0.385 120.683 120.300 -0.004 0.000 2.698 227 Y HA 0.841 5.391 4.550 0.000 0.000 0.332 227 Y C -0.082 175.822 175.900 0.006 0.000 1.119 227 Y CA -1.171 56.928 58.100 -0.003 0.000 1.109 227 Y CB 0.278 38.731 38.460 -0.012 0.000 1.308 227 Y HN 0.029 nan 8.280 nan 0.000 0.499 228 T N -3.007 111.707 114.554 0.268 0.000 2.937 228 T HA 0.280 4.630 4.350 0.000 0.000 0.283 228 T C 0.718 175.536 174.700 0.197 0.000 1.012 228 T CA -0.111 62.086 62.100 0.161 0.000 0.997 228 T CB 1.728 70.652 68.868 0.093 0.000 1.136 228 T HN 0.868 nan 8.240 nan 0.000 0.551 229 E N 0.667 120.939 120.200 0.121 0.000 2.130 229 E HA -0.180 4.170 4.350 0.000 0.000 0.196 229 E C 1.803 178.450 176.600 0.078 0.000 0.998 229 E CA 1.747 58.206 56.400 0.098 0.000 0.806 229 E CB -0.321 29.416 29.700 0.062 0.000 0.738 229 E HN 0.699 nan 8.360 nan 0.000 0.459 230 K N 0.000 120.441 120.400 0.067 0.000 2.155 230 K HA -0.082 4.238 4.320 0.000 0.000 0.203 230 K C 1.721 178.353 176.600 0.052 0.000 1.052 230 K CA 1.142 57.459 56.287 0.049 0.000 0.948 230 K CB -0.004 32.521 32.500 0.041 0.000 0.728 230 K HN 0.230 nan 8.250 nan 0.000 0.448 231 D N 1.251 121.692 120.400 0.069 0.000 2.097 231 D HA -0.164 4.476 4.640 0.000 0.000 0.197 231 D C 1.853 178.147 176.300 -0.011 0.000 0.984 231 D CA 1.051 55.074 54.000 0.038 0.000 0.826 231 D CB 0.035 40.876 40.800 0.067 0.000 0.973 231 D HN 0.191 nan 8.370 nan 0.000 0.460 232 K N 0.893 121.287 120.400 -0.010 0.000 2.009 232 K HA -0.251 4.069 4.320 0.000 0.000 0.210 232 K C 2.114 178.742 176.600 0.046 0.000 1.049 232 K CA 1.445 57.721 56.287 -0.018 0.000 0.929 232 K CB -0.034 32.502 32.500 0.060 0.000 0.714 232 K HN -0.134 nan 8.250 nan 0.000 0.440 233 Q N 0.304 120.127 119.800 0.038 0.000 2.124 233 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 233 Q C 1.892 177.903 176.000 0.019 0.000 0.977 233 Q CA 2.034 57.848 55.803 0.017 0.000 0.850 233 Q CB -0.375 28.368 28.738 0.009 0.000 0.901 233 Q HN 0.502 nan 8.270 nan 0.000 0.429 234 A N -1.014 121.833 122.820 0.044 0.000 1.933 234 A HA -0.191 4.129 4.320 0.000 0.000 0.218 234 A C 1.911 179.554 177.584 0.099 0.000 1.175 234 A CA 1.475 53.546 52.037 0.057 0.000 0.628 234 A CB -0.828 18.210 19.000 0.063 0.000 0.814 234 A HN 0.575 nan 8.150 nan 0.000 0.444 235 Y N 0.404 120.698 120.300 -0.011 0.000 2.243 235 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 235 Y C 1.894 177.816 175.900 0.037 0.000 1.124 235 Y CA 1.396 59.516 58.100 0.033 0.000 1.159 235 Y CB -0.261 38.187 38.460 -0.020 0.000 1.008 235 Y HN 0.206 nan 8.280 nan 0.000 0.527 236 L N -0.251 120.936 121.223 -0.059 0.000 2.017 236 L HA -0.184 4.156 4.340 0.000 0.000 0.208 236 L C 2.454 179.226 176.870 -0.163 0.000 1.073 236 L CA 1.453 56.202 54.840 -0.152 0.000 0.745 236 L CB -0.639 41.378 42.059 -0.070 0.000 0.894 236 L HN 0.101 nan 8.230 nan 0.000 0.432 237 E N 0.418 120.558 120.200 -0.101 0.000 2.118 237 E HA -0.223 4.127 4.350 0.000 0.000 0.195 237 E C 2.244 178.792 176.600 -0.088 0.000 0.992 237 E CA 1.485 57.835 56.400 -0.084 0.000 0.804 237 E CB -0.206 29.461 29.700 -0.055 0.000 0.741 237 E HN 0.497 nan 8.360 nan 0.000 0.458 238 A N 1.001 123.749 122.820 -0.120 0.000 1.968 238 A HA 0.059 4.379 4.320 0.000 0.000 0.217 238 A C 2.376 179.646 177.584 -0.523 0.000 1.169 238 A CA 1.530 53.482 52.037 -0.141 0.000 0.638 238 A CB -0.347 18.687 19.000 0.056 0.000 0.812 238 A HN 0.252 nan 8.150 nan 0.000 0.446 239 A N -1.197 121.146 122.820 -0.795 0.000 1.877 239 A HA -0.123 4.197 4.320 0.000 0.000 0.216 239 A C 2.117 179.298 177.584 -0.671 0.000 1.186 239 A CA 1.628 52.890 52.037 -1.292 0.000 0.620 239 A CB -0.929 17.571 19.000 -0.834 0.000 0.822 239 A HN 0.635 nan 8.150 nan 0.000 0.443 240 Y N 0.640 120.670 120.300 -0.449 0.000 2.114 240 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 240 Y C 2.732 178.488 175.900 -0.240 0.000 1.165 240 Y CA 1.559 59.492 58.100 -0.280 0.000 1.148 240 Y CB -0.501 37.842 38.460 -0.195 0.000 0.972 240 Y HN 0.323 nan 8.280 nan 0.000 0.504 241 A N 0.028 122.786 122.820 -0.103 0.000 1.940 241 A HA -0.135 4.185 4.320 0.000 0.000 0.219 241 A C 2.291 179.767 177.584 -0.181 0.000 1.176 241 A CA 1.789 53.756 52.037 -0.117 0.000 0.631 241 A CB -1.377 17.590 19.000 -0.054 0.000 0.814 241 A HN 0.560 nan 8.150 nan 0.000 0.446 242 A N -2.103 120.558 122.820 -0.265 0.000 2.206 242 A HA 0.392 4.712 4.320 0.000 0.000 0.211 242 A C 1.720 179.182 177.584 -0.203 0.000 1.158 242 A CA 1.369 53.284 52.037 -0.204 0.000 0.761 242 A CB -0.733 18.119 19.000 -0.247 0.000 0.801 242 A HN 1.892 nan 8.150 nan 0.000 0.473 243 G N -2.062 106.566 108.800 -0.287 0.000 2.154 243 G HA2 -0.122 3.838 3.960 0.000 0.000 0.186 243 G HA3 -0.122 3.838 3.960 0.000 0.000 0.186 243 G C -0.014 174.721 174.900 -0.275 0.000 1.000 243 G CA -0.099 44.835 45.100 -0.277 0.000 0.664 243 G HN 0.679 nan 8.290 nan 0.000 0.513 244 V N 1.502 121.232 119.914 -0.308 0.000 2.461 244 V HA 0.511 4.631 4.120 0.000 0.000 0.275 244 V C 1.317 177.312 176.094 -0.165 0.000 1.047 244 V CA -0.288 61.880 62.300 -0.221 0.000 0.955 244 V CB 1.461 33.135 31.823 -0.248 0.000 0.988 244 V HN 0.280 nan 8.190 nan 0.000 0.471 245 R N 2.803 123.240 120.500 -0.105 0.000 2.316 245 R HA 0.245 4.585 4.340 0.000 0.000 0.201 245 R C 0.201 176.488 176.300 -0.021 0.000 0.888 245 R CA 0.167 56.238 56.100 -0.048 0.000 1.041 245 R CB 0.213 30.473 30.300 -0.067 0.000 1.115 245 R HN 0.886 nan 8.270 nan 0.000 0.559 246 N N 0.083 118.761 118.700 -0.036 0.000 2.484 246 N HA 0.259 4.999 4.740 0.000 0.000 0.269 246 N C -1.126 174.371 175.510 -0.021 0.000 1.237 246 N CA -0.588 52.444 53.050 -0.029 0.000 0.838 246 N CB 1.544 40.011 38.487 -0.034 0.000 1.593 246 N HN -0.149 nan 8.380 nan 0.000 0.485 247 I N 0.468 121.028 120.570 -0.017 0.000 2.436 247 I HA 0.433 4.603 4.170 0.000 0.000 0.289 247 I C -0.294 175.828 176.117 0.008 0.000 1.010 247 I CA -0.501 60.799 61.300 -0.001 0.000 1.098 247 I CB 1.726 39.720 38.000 -0.010 0.000 1.266 247 I HN 0.760 nan 8.210 nan 0.000 0.434 248 E N 5.135 125.351 120.200 0.026 0.000 2.359 248 E HA 0.583 4.933 4.350 0.000 0.000 0.223 248 E C -0.600 176.035 176.600 0.058 0.000 0.877 248 E CA -0.768 55.661 56.400 0.047 0.000 0.887 248 E CB 1.259 30.973 29.700 0.022 0.000 1.890 248 E HN 0.443 nan 8.360 nan 0.000 0.419 249 M N -0.744 118.888 119.600 0.053 0.000 2.314 249 M HA 0.345 4.825 4.480 0.000 0.000 0.383 249 M C -0.259 176.046 176.300 0.009 0.000 0.984 249 M CA 0.215 55.550 55.300 0.059 0.000 0.982 249 M CB 0.789 33.450 32.600 0.102 0.000 1.745 249 M HN 0.473 nan 8.290 nan 0.000 0.600 250 E N -0.554 119.616 120.200 -0.051 0.000 2.639 250 E HA 0.081 4.432 4.350 0.000 0.000 0.225 250 E C 1.658 178.165 176.600 -0.156 0.000 0.921 250 E CA 0.341 56.651 56.400 -0.150 0.000 1.184 250 E CB 0.616 30.129 29.700 -0.312 0.000 1.160 250 E HN 0.313 nan 8.360 nan 0.000 0.547 251 S N -0.038 115.603 115.700 -0.098 0.000 2.414 251 S HA -0.155 4.315 4.470 0.000 0.000 0.227 251 S C 2.071 176.669 174.600 -0.004 0.000 1.022 251 S CA 1.083 59.256 58.200 -0.045 0.000 0.958 251 S CB -0.319 62.862 63.200 -0.032 0.000 0.797 251 S HN 0.212 nan 8.310 nan 0.000 0.493 252 S N 1.804 117.466 115.700 -0.063 0.000 2.348 252 S HA -0.056 4.414 4.470 0.000 0.000 0.221 252 S C 1.898 176.244 174.600 -0.422 0.000 1.033 252 S CA 1.005 59.144 58.200 -0.102 0.000 1.010 252 S CB -1.241 61.999 63.200 0.068 0.000 0.891 252 S HN 0.403 nan 8.310 nan 0.000 0.442 253 V N 0.964 120.401 119.914 -0.796 0.000 2.427 253 V HA -0.052 4.069 4.120 0.000 0.000 0.248 253 V C 2.005 177.822 176.094 -0.462 0.000 1.051 253 V CA 2.001 63.632 62.300 -1.116 0.000 1.048 253 V CB -0.843 30.388 31.823 -0.987 0.000 0.666 253 V HN 0.531 nan 8.190 nan 0.000 0.456 254 F N 1.630 121.344 119.950 -0.393 0.000 2.069 254 F HA -0.163 4.364 4.527 0.000 0.000 0.298 254 F C 2.271 177.943 175.800 -0.214 0.000 1.113 254 F CA 2.306 60.143 58.000 -0.271 0.000 1.214 254 F CB -0.853 38.011 39.000 -0.227 0.000 0.978 254 F HN 0.191 nan 8.300 nan 0.000 0.474 255 A N 0.252 123.003 122.820 -0.115 0.000 1.933 255 A HA -0.052 4.268 4.320 0.000 0.000 0.218 255 A C 2.350 179.814 177.584 -0.199 0.000 1.175 255 A CA 1.809 53.752 52.037 -0.157 0.000 0.628 255 A CB -1.560 17.432 19.000 -0.013 0.000 0.814 255 A HN 0.553 nan 8.150 nan 0.000 0.444 256 A N -1.081 121.620 122.820 -0.198 0.000 1.968 256 A HA 0.053 4.373 4.320 0.000 0.000 0.217 256 A C 2.213 179.695 177.584 -0.169 0.000 1.169 256 A CA 1.570 53.529 52.037 -0.131 0.000 0.638 256 A CB -0.376 18.598 19.000 -0.043 0.000 0.812 256 A HN 0.524 nan 8.150 nan 0.000 0.446 257 M N -1.477 117.964 119.600 -0.264 0.000 2.299 257 M HA -0.073 4.408 4.480 0.000 0.000 0.264 257 M C 2.302 178.434 176.300 -0.281 0.000 1.095 257 M CA 0.929 56.068 55.300 -0.268 0.000 1.165 257 M CB -0.347 32.058 32.600 -0.324 0.000 1.349 257 M HN 0.512 nan 8.290 nan 0.000 0.446 258 C N 0.519 119.592 119.300 -0.378 0.000 2.413 258 C HA -0.141 4.319 4.460 0.000 0.000 0.276 258 C C 3.185 178.028 174.990 -0.244 0.000 1.236 258 C CA 1.569 60.367 59.018 -0.366 0.000 1.735 258 C CB -1.246 26.146 27.740 -0.580 0.000 2.031 258 C HN 0.670 nan 8.230 nan 0.000 0.474 259 S N 2.332 117.902 115.700 -0.217 0.000 2.356 259 S HA -0.132 4.338 4.470 0.000 0.000 0.223 259 S C 2.091 176.622 174.600 -0.114 0.000 1.032 259 S CA 1.436 59.550 58.200 -0.142 0.000 1.005 259 S CB -0.885 62.245 63.200 -0.115 0.000 0.867 259 S HN 0.653 nan 8.310 nan 0.000 0.449 260 A N 0.531 123.280 122.820 -0.117 0.000 1.958 260 A HA -0.151 4.169 4.320 0.000 0.000 0.221 260 A C 2.209 179.730 177.584 -0.105 0.000 1.178 260 A CA 1.755 53.733 52.037 -0.098 0.000 0.642 260 A CB -1.388 17.553 19.000 -0.098 0.000 0.816 260 A HN 0.712 nan 8.150 nan 0.000 0.453 261 C N -1.453 117.769 119.300 -0.129 0.000 2.754 261 C HA 0.504 4.964 4.460 0.000 0.000 0.276 261 C C 1.745 176.676 174.990 -0.098 0.000 1.264 261 C CA 0.045 58.988 59.018 -0.125 0.000 1.700 261 C CB -1.051 26.596 27.740 -0.154 0.000 1.885 261 C HN 1.174 nan 8.230 nan 0.000 0.607 262 G N 0.945 109.691 108.800 -0.091 0.000 2.149 262 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 262 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 262 G C -0.419 174.438 174.900 -0.073 0.000 1.018 262 G CA -0.181 44.878 45.100 -0.068 0.000 0.728 262 G HN 0.417 nan 8.290 nan 0.000 0.508 263 L N 0.055 121.217 121.223 -0.102 0.000 2.322 263 L HA 0.544 4.884 4.340 0.000 0.000 0.279 263 L C 0.653 177.460 176.870 -0.104 0.000 1.036 263 L CA -0.496 54.281 54.840 -0.105 0.000 0.807 263 L CB 1.629 43.604 42.059 -0.140 0.000 1.226 263 L HN 0.262 nan 8.230 nan 0.000 0.433 264 Q N 2.418 122.177 119.800 -0.069 0.000 2.337 264 Q HA 0.670 5.010 4.340 0.000 0.000 0.255 264 Q C -0.573 175.405 176.000 -0.036 0.000 0.997 264 Q CA -0.336 55.441 55.803 -0.044 0.000 0.925 264 Q CB 1.336 30.072 28.738 -0.004 0.000 1.212 264 Q HN 0.698 nan 8.270 nan 0.000 0.436 265 A N 2.023 124.804 122.820 -0.065 0.000 2.350 265 A HA 0.915 5.236 4.320 0.000 0.000 0.324 265 A C -1.054 176.570 177.584 0.066 0.000 1.118 265 A CA -0.480 51.532 52.037 -0.041 0.000 0.783 265 A CB 1.494 20.299 19.000 -0.324 0.000 1.236 265 A HN 0.714 nan 8.150 nan 0.000 0.457 266 A N 0.878 123.811 122.820 0.188 0.000 2.539 266 A HA 0.740 5.061 4.320 0.000 0.000 0.296 266 A C -1.289 176.384 177.584 0.148 0.000 1.073 266 A CA -0.475 51.633 52.037 0.120 0.000 0.700 266 A CB 1.508 20.500 19.000 -0.014 0.000 1.296 266 A HN 1.269 nan 8.150 nan 0.000 0.405 267 V N 1.196 121.136 119.914 0.043 0.000 2.448 267 V HA 0.571 4.691 4.120 0.000 0.000 0.295 267 V C -0.749 175.302 176.094 -0.073 0.000 1.025 267 V CA -0.467 61.791 62.300 -0.069 0.000 0.859 267 V CB 1.583 33.362 31.823 -0.074 0.000 0.988 267 V HN 0.684 nan 8.190 nan 0.000 0.431 268 V N 4.019 123.873 119.914 -0.101 0.000 2.409 268 V HA 0.450 4.570 4.120 0.000 0.000 0.290 268 V C -0.387 175.652 176.094 -0.092 0.000 1.017 268 V CA -0.338 61.914 62.300 -0.079 0.000 0.841 268 V CB 1.468 33.253 31.823 -0.064 0.000 1.003 268 V HN 0.972 nan 8.190 nan 0.000 0.426 269 C N 3.996 123.246 119.300 -0.082 0.000 2.634 269 C HA 0.735 5.195 4.460 0.000 0.000 0.313 269 C C 0.262 175.193 174.990 -0.097 0.000 1.198 269 C CA -0.655 58.313 59.018 -0.084 0.000 1.605 269 C CB 2.000 29.699 27.740 -0.068 0.000 2.196 269 C HN 0.691 nan 8.230 nan 0.000 0.486 270 V N 2.949 122.797 119.914 -0.110 0.000 2.716 270 V HA 0.690 4.810 4.120 0.000 0.000 0.304 270 V C 0.425 176.446 176.094 -0.121 0.000 1.053 270 V CA 0.125 62.334 62.300 -0.151 0.000 0.984 270 V CB 2.219 33.934 31.823 -0.180 0.000 1.021 270 V HN 1.065 nan 8.190 nan 0.000 0.467 271 T N 4.223 118.675 114.554 -0.170 0.000 2.875 271 T HA 0.508 4.858 4.350 0.000 0.000 0.284 271 T C 0.458 175.072 174.700 -0.143 0.000 0.995 271 T CA -0.586 61.437 62.100 -0.129 0.000 1.060 271 T CB 1.221 70.017 68.868 -0.120 0.000 0.967 271 T HN 0.505 nan 8.240 nan 0.000 0.476 272 L N 2.432 123.642 121.223 -0.022 0.000 2.664 272 L HA 0.486 4.826 4.340 0.000 0.000 0.233 272 L C 0.283 177.213 176.870 0.100 0.000 1.113 272 L CA -0.257 54.639 54.840 0.094 0.000 0.896 272 L CB -0.138 41.996 42.059 0.126 0.000 1.163 272 L HN 0.693 nan 8.230 nan 0.000 0.497 273 L N -4.593 116.647 121.223 0.028 0.000 2.947 273 L HA 0.529 4.869 4.340 0.000 0.000 0.267 273 L C -1.655 175.208 176.870 -0.012 0.000 1.004 273 L CA -0.878 53.978 54.840 0.027 0.000 0.937 273 L CB 1.674 43.756 42.059 0.038 0.000 1.496 273 L HN -0.287 nan 8.230 nan 0.000 0.409 274 N N 1.413 120.105 118.700 -0.013 0.000 2.420 274 N HA 0.313 5.053 4.740 0.000 0.000 0.249 274 N C 0.527 176.017 175.510 -0.033 0.000 1.033 274 N CA -0.406 52.625 53.050 -0.032 0.000 0.944 274 N CB 1.255 39.721 38.487 -0.036 0.000 1.113 274 N HN 0.626 nan 8.380 nan 0.000 0.502 275 R N 3.076 123.550 120.500 -0.043 0.000 2.193 275 R HA 0.003 4.343 4.340 0.000 0.000 0.229 275 R C 1.398 177.672 176.300 -0.043 0.000 1.110 275 R CA 0.526 56.599 56.100 -0.045 0.000 0.988 275 R CB -0.353 29.915 30.300 -0.054 0.000 0.871 275 R HN 0.637 nan 8.270 nan 0.000 0.458 276 L N 0.555 121.742 121.223 -0.061 0.000 2.201 276 L HA -0.122 4.218 4.340 0.000 0.000 0.212 276 L C 1.749 178.592 176.870 -0.044 0.000 1.105 276 L CA 1.279 56.078 54.840 -0.068 0.000 0.775 276 L CB -0.223 41.767 42.059 -0.115 0.000 0.913 276 L HN 0.182 nan 8.230 nan 0.000 0.440 277 E N -0.615 119.565 120.200 -0.033 0.000 2.431 277 E HA 0.228 4.578 4.350 0.000 0.000 0.200 277 E C 0.854 177.453 176.600 -0.002 0.000 0.995 277 E CA 0.395 56.785 56.400 -0.018 0.000 0.915 277 E CB 0.907 30.597 29.700 -0.016 0.000 0.930 277 E HN 0.426 nan 8.360 nan 0.000 0.496 278 G N 0.087 108.886 108.800 -0.001 0.000 2.441 278 G HA2 0.127 4.087 3.960 0.000 0.000 0.294 278 G HA3 0.127 4.087 3.960 0.000 0.000 0.294 278 G C -0.964 173.941 174.900 0.008 0.000 1.393 278 G CA -0.512 44.596 45.100 0.013 0.000 0.796 278 G HN -0.163 nan 8.290 nan 0.000 0.494 279 D N -0.866 119.548 120.400 0.023 0.000 2.531 279 D HA 0.111 4.751 4.640 0.000 0.000 0.263 279 D C 0.569 176.889 176.300 0.033 0.000 1.057 279 D CA 0.467 54.474 54.000 0.012 0.000 0.909 279 D CB 0.443 41.271 40.800 0.047 0.000 1.236 279 D HN 0.239 nan 8.370 nan 0.000 0.494 280 Q N 0.978 120.818 119.800 0.066 0.000 2.314 280 Q HA 0.249 4.590 4.340 0.000 0.000 0.258 280 Q C 0.264 176.315 176.000 0.086 0.000 0.954 280 Q CA 0.120 55.980 55.803 0.095 0.000 0.890 280 Q CB 1.888 30.678 28.738 0.086 0.000 1.210 280 Q HN 0.243 nan 8.270 nan 0.000 0.410 281 I N 2.272 122.908 120.570 0.110 0.000 2.241 281 I HA -0.006 4.164 4.170 0.000 0.000 0.294 281 I C 0.785 176.947 176.117 0.075 0.000 1.145 281 I CA 0.116 61.475 61.300 0.100 0.000 1.261 281 I CB -0.074 38.002 38.000 0.127 0.000 1.475 281 I HN 0.496 nan 8.210 nan 0.000 0.533 282 S N 0.908 116.645 115.700 0.061 0.000 2.559 282 S HA 0.179 4.649 4.470 0.000 0.000 0.226 282 S C 0.698 175.316 174.600 0.030 0.000 1.000 282 S CA -0.572 57.654 58.200 0.044 0.000 0.948 282 S CB 0.096 63.322 63.200 0.043 0.000 0.870 282 S HN 0.436 nan 8.310 nan 0.000 0.497 283 S N 4.275 119.994 115.700 0.033 0.000 2.563 283 S HA 0.253 4.723 4.470 0.000 0.000 0.284 283 S C -2.366 172.219 174.600 -0.025 0.000 1.331 283 S CA -0.438 57.765 58.200 0.005 0.000 1.047 283 S CB -0.124 63.080 63.200 0.006 0.000 0.859 283 S HN 0.290 nan 8.310 nan 0.000 0.514 284 P HA 0.154 nan 4.420 nan 0.000 0.265 284 P C 0.425 177.680 177.300 -0.075 0.000 1.193 284 P CA -0.064 63.006 63.100 -0.051 0.000 0.765 284 P CB 0.400 32.066 31.700 -0.057 0.000 0.823 285 R N 1.990 122.458 120.500 -0.053 0.000 2.293 285 R HA -0.112 4.228 4.340 0.000 0.000 0.219 285 R C 1.550 177.804 176.300 -0.077 0.000 1.091 285 R CA 0.688 56.755 56.100 -0.056 0.000 1.004 285 R CB -0.207 30.074 30.300 -0.032 0.000 0.865 285 R HN 0.479 nan 8.270 nan 0.000 0.469 286 N N 0.019 118.669 118.700 -0.083 0.000 2.142 286 N HA -0.108 4.632 4.740 0.000 0.000 0.186 286 N C 1.690 177.108 175.510 -0.154 0.000 1.023 286 N CA 1.006 54.001 53.050 -0.092 0.000 0.852 286 N CB -0.029 38.415 38.487 -0.071 0.000 0.998 286 N HN -0.018 nan 8.380 nan 0.000 0.424 287 V N 1.680 121.463 119.914 -0.218 0.000 2.261 287 V HA -0.169 3.951 4.120 0.000 0.000 0.246 287 V C 2.425 178.138 176.094 -0.634 0.000 1.047 287 V CA 1.168 63.214 62.300 -0.424 0.000 1.015 287 V CB -0.557 31.024 31.823 -0.403 0.000 0.642 287 V HN 0.251 nan 8.190 nan 0.000 0.446 288 L N 0.923 121.912 121.223 -0.391 0.000 2.127 288 L HA -0.183 4.157 4.340 0.000 0.000 0.211 288 L C 2.608 179.416 176.870 -0.104 0.000 1.089 288 L CA 1.893 56.604 54.840 -0.215 0.000 0.757 288 L CB -0.620 41.400 42.059 -0.066 0.000 0.899 288 L HN 0.586 nan 8.230 nan 0.000 0.434 289 S N -1.430 114.202 115.700 -0.112 0.000 2.425 289 S HA -0.089 4.381 4.470 0.000 0.000 0.225 289 S C 1.671 176.246 174.600 -0.042 0.000 1.024 289 S CA 0.299 58.467 58.200 -0.054 0.000 0.951 289 S CB -0.125 63.046 63.200 -0.047 0.000 0.796 289 S HN 0.420 nan 8.310 nan 0.000 0.498 290 E N 0.417 120.567 120.200 -0.083 0.000 2.051 290 E HA -0.120 4.230 4.350 0.000 0.000 0.192 290 E C 1.749 178.385 176.600 0.060 0.000 0.991 290 E CA 1.395 57.777 56.400 -0.029 0.000 0.799 290 E CB -0.309 29.357 29.700 -0.056 0.000 0.748 290 E HN 0.522 nan 8.360 nan 0.000 0.449 291 Y N 1.290 121.554 120.300 -0.059 0.000 2.114 291 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 291 Y C 2.239 178.067 175.900 -0.120 0.000 1.165 291 Y CA 1.165 59.207 58.100 -0.097 0.000 1.148 291 Y CB -0.789 37.629 38.460 -0.071 0.000 0.972 291 Y HN 0.127 nan 8.280 nan 0.000 0.504 292 Q N -0.532 119.325 119.800 0.095 0.000 2.364 292 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 292 Q C 2.023 178.021 176.000 -0.004 0.000 0.970 292 Q CA 0.832 56.649 55.803 0.022 0.000 0.888 292 Q CB -0.144 28.605 28.738 0.019 0.000 0.951 292 Q HN 0.591 nan 8.270 nan 0.000 0.469 293 Q N -0.171 119.630 119.800 0.001 0.000 2.378 293 Q HA -0.040 4.300 4.340 0.000 0.000 0.205 293 Q C 1.682 177.669 176.000 -0.022 0.000 0.954 293 Q CA 0.353 56.161 55.803 0.009 0.000 0.901 293 Q CB 0.283 29.035 28.738 0.024 0.000 0.981 293 Q HN 0.274 nan 8.270 nan 0.000 0.483 294 R N 0.253 120.673 120.500 -0.134 0.000 2.070 294 R HA -0.130 4.210 4.340 0.000 0.000 0.233 294 R C -0.758 175.372 176.300 -0.283 0.000 1.137 294 R CA 1.479 57.340 56.100 -0.399 0.000 0.945 294 R CB -1.180 28.614 30.300 -0.843 0.000 0.845 294 R HN 0.209 nan 8.270 nan 0.000 0.430 295 P HA -0.199 nan 4.420 nan 0.000 0.217 295 P C 1.055 178.383 177.300 0.048 0.000 1.150 295 P CA 1.203 64.261 63.100 -0.071 0.000 0.832 295 P CB -0.031 31.616 31.700 -0.089 0.000 0.787 296 Q N -0.094 119.757 119.800 0.085 0.000 2.084 296 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 296 Q C 2.352 178.516 176.000 0.274 0.000 0.978 296 Q CA 1.435 57.390 55.803 0.254 0.000 0.844 296 Q CB -0.268 28.619 28.738 0.248 0.000 0.898 296 Q HN -0.121 nan 8.270 nan 0.000 0.426 297 R N 0.590 121.205 120.500 0.193 0.000 2.080 297 R HA -0.165 4.176 4.340 0.000 0.000 0.236 297 R C 2.160 178.629 176.300 0.282 0.000 1.137 297 R CA 1.668 57.899 56.100 0.218 0.000 0.943 297 R CB -1.073 29.372 30.300 0.241 0.000 0.846 297 R HN 0.423 nan 8.270 nan 0.000 0.431 298 L N -0.154 121.263 121.223 0.323 0.000 2.017 298 L HA -0.080 4.260 4.340 0.000 0.000 0.208 298 L C 2.073 179.154 176.870 0.351 0.000 1.073 298 L CA 1.701 56.741 54.840 0.333 0.000 0.745 298 L CB -0.517 41.737 42.059 0.325 0.000 0.894 298 L HN 0.112 nan 8.230 nan 0.000 0.432 299 V N -0.493 119.609 119.914 0.313 0.000 2.591 299 V HA -0.163 3.957 4.120 0.000 0.000 0.249 299 V C 2.634 178.993 176.094 0.441 0.000 1.053 299 V CA 1.375 63.885 62.300 0.350 0.000 1.068 299 V CB -0.678 31.279 31.823 0.224 0.000 0.689 299 V HN 0.700 nan 8.190 nan 0.000 0.462 300 S N -0.221 115.715 115.700 0.393 0.000 2.355 300 S HA -0.267 4.203 4.470 0.000 0.000 0.222 300 S C 2.011 176.683 174.600 0.120 0.000 1.031 300 S CA 1.540 59.832 58.200 0.154 0.000 0.993 300 S CB -0.868 62.307 63.200 -0.043 0.000 0.859 300 S HN 0.574 nan 8.310 nan 0.000 0.453 301 Y N 2.143 122.491 120.300 0.080 0.000 2.081 301 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 301 Y C 2.137 178.072 175.900 0.059 0.000 1.163 301 Y CA 1.859 59.992 58.100 0.056 0.000 1.135 301 Y CB -0.875 37.635 38.460 0.084 0.000 0.970 301 Y HN 0.300 nan 8.280 nan 0.000 0.498 302 F N 0.238 120.253 119.950 0.108 0.000 2.120 302 F HA -0.274 4.253 4.527 0.000 0.000 0.300 302 F C 1.994 177.697 175.800 -0.161 0.000 1.095 302 F CA 2.052 60.047 58.000 -0.008 0.000 1.249 302 F CB -0.610 38.450 39.000 0.099 0.000 0.995 302 F HN 0.092 nan 8.300 nan 0.000 0.480 303 I N 0.349 120.772 120.570 -0.244 0.000 2.252 303 I HA -0.278 3.892 4.170 0.000 0.000 0.245 303 I C 2.550 178.307 176.117 -0.600 0.000 1.102 303 I CA 1.542 62.458 61.300 -0.640 0.000 1.385 303 I CB -0.598 37.146 38.000 -0.425 0.000 1.064 303 I HN 0.145 nan 8.210 nan 0.000 0.414 304 K N 1.674 121.843 120.400 -0.384 0.000 2.020 304 K HA -0.294 4.026 4.320 0.000 0.000 0.212 304 K C 2.248 178.623 176.600 -0.374 0.000 1.050 304 K CA 1.967 58.058 56.287 -0.326 0.000 0.929 304 K CB -0.140 32.206 32.500 -0.257 0.000 0.714 304 K HN 0.083 nan 8.250 nan 0.000 0.443 305 K N 0.474 120.583 120.400 -0.486 0.000 2.044 305 K HA -0.187 4.133 4.320 0.000 0.000 0.210 305 K C 2.014 178.394 176.600 -0.368 0.000 1.049 305 K CA 1.641 57.663 56.287 -0.442 0.000 0.927 305 K CB 0.029 32.222 32.500 -0.512 0.000 0.713 305 K HN 0.004 nan 8.250 nan 0.000 0.443 306 K N 0.594 120.686 120.400 -0.514 0.000 2.152 306 K HA -0.110 4.210 4.320 0.000 0.000 0.206 306 K C 1.764 178.259 176.600 -0.176 0.000 1.048 306 K CA 1.136 57.201 56.287 -0.371 0.000 0.933 306 K CB -0.117 32.083 32.500 -0.499 0.000 0.721 306 K HN 0.298 nan 8.250 nan 0.000 0.447 307 L N 1.161 122.251 121.223 -0.223 0.000 2.685 307 L HA 0.051 4.391 4.340 0.000 0.000 0.233 307 L C 0.724 177.537 176.870 -0.096 0.000 1.173 307 L CA -0.333 54.445 54.840 -0.103 0.000 0.961 307 L CB 0.019 42.016 42.059 -0.105 0.000 1.217 307 L HN 0.036 nan 8.230 nan 0.000 0.478 308 S N 0.000 115.627 115.700 -0.121 0.000 2.498 308 S HA 0.000 4.470 4.470 0.000 0.000 0.327 308 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 308 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517