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 3dbh_1_H DATA FIRST_RESID 11 DATA SEQUENCE LDWEGRWNHV KKFLERSGPF THPDFEPSTE SLQFLLDTCK VLVIGAGGLG DATA SEQUENCE CELLKNLALS GFRQIHVIDM DTIDVSNLNR QFLFRPKDIG RPKAEVAAEF DATA SEQUENCE LNDRVPNCNV VPHFNKIQDF NDTFYRQFHI IVCGLDSIIA RRWINGMLIS DATA SEQUENCE LLNYEDGVLD PSSIVPLIDG GTEGFKGNAA VILPGMTACI ECTLELYPPQ DATA SEQUENCE VNFPMATIAS MPRLPEHCIE YVRMLQWPKE QPFGEGVPLD GDDPEHIQWI DATA SEQUENCE FQKSLERASQ YNIRGVTYRL TQGVVKRIIP AVASTNAVIA AVCATEVFKI DATA SEQUENCE ATSAYIPLNN YLVFNDVDGL YTYTFEAERK ENCPACSQLP QNIQFSPSAK DATA SEQUENCE LQEVLDYLTN SASLQMKSPA ITATLEGKNR TLYLQSVTSI EERTRPNLSK DATA SEQUENCE TLKELGLVDG QELAVADVTT PQTVLFKLHF T 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.929 176.870 0.098 0.000 1.165 11 L CA 0.000 54.892 54.840 0.086 0.000 0.813 11 L CB 0.000 42.097 42.059 0.063 0.000 0.961 12 D N 0.610 121.041 120.400 0.052 0.000 2.481 12 D HA 0.426 5.066 4.640 0.000 0.000 0.246 12 D C -1.030 175.216 176.300 -0.090 0.000 1.109 12 D CA -0.206 53.745 54.000 -0.083 0.000 0.845 12 D CB 1.126 41.892 40.800 -0.056 0.000 1.160 12 D HN 0.215 nan 8.370 nan 0.000 0.534 13 W N 2.435 123.726 121.300 -0.015 0.000 2.137 13 W HA 0.299 4.959 4.660 0.000 0.000 0.344 13 W C 0.280 176.786 176.519 -0.022 0.000 1.286 13 W CA -0.587 56.745 57.345 -0.022 0.000 1.240 13 W CB 0.334 29.769 29.460 -0.041 0.000 1.141 13 W HN 0.173 nan 8.180 nan 0.000 0.579 14 E N 1.951 122.265 120.200 0.190 0.000 2.606 14 E HA 0.117 4.467 4.350 0.000 0.000 0.248 14 E C 1.147 177.823 176.600 0.126 0.000 1.005 14 E CA 2.034 58.501 56.400 0.111 0.000 0.946 14 E CB 0.253 30.021 29.700 0.114 0.000 0.928 14 E HN 0.980 nan 8.360 nan 0.000 0.494 15 G N 4.276 113.085 108.800 0.015 0.000 2.213 15 G HA2 -0.396 3.564 3.960 0.000 0.000 0.236 15 G HA3 -0.396 3.564 3.960 0.000 0.000 0.236 15 G C 1.180 176.041 174.900 -0.065 0.000 0.991 15 G CA 0.460 45.572 45.100 0.019 0.000 0.629 15 G HN 0.574 nan 8.290 nan 0.000 0.517 16 R N -0.344 119.933 120.500 -0.371 0.000 2.153 16 R HA -0.137 4.203 4.340 0.000 0.000 0.252 16 R C 1.456 177.392 176.300 -0.606 0.000 1.158 16 R CA 2.342 57.961 56.100 -0.803 0.000 0.975 16 R CB -0.265 28.929 30.300 -1.844 0.000 0.871 16 R HN 0.637 nan 8.270 nan 0.000 0.450 17 W N -0.298 120.930 121.300 -0.119 0.000 2.599 17 W HA 0.305 4.965 4.660 0.000 0.000 0.396 17 W C 0.795 177.316 176.519 0.005 0.000 0.944 17 W CA -0.978 56.351 57.345 -0.028 0.000 2.042 17 W CB 0.353 29.786 29.460 -0.044 0.000 1.184 17 W HN 0.021 nan 8.180 nan 0.000 0.604 18 N N 0.591 119.357 118.700 0.109 0.000 2.061 18 N HA -0.224 4.516 4.740 0.000 0.000 0.193 18 N C 1.002 176.499 175.510 -0.022 0.000 1.030 18 N CA 1.762 54.797 53.050 -0.025 0.000 0.856 18 N CB -0.704 37.668 38.487 -0.192 0.000 1.023 18 N HN 0.391 nan 8.380 nan 0.000 0.424 19 H N -0.953 118.208 119.070 0.152 0.000 2.560 19 H HA 0.070 4.626 4.556 0.000 0.000 0.283 19 H C 1.436 176.940 175.328 0.294 0.000 1.028 19 H CA 0.502 56.661 56.048 0.185 0.000 1.221 19 H CB 0.309 30.161 29.762 0.150 0.000 1.363 19 H HN 0.031 nan 8.280 nan 0.000 0.594 20 V N -0.638 119.497 119.914 0.369 0.000 3.219 20 V HA -0.041 4.079 4.120 0.000 0.000 0.240 20 V C 1.860 178.167 176.094 0.356 0.000 1.222 20 V CA 0.377 62.904 62.300 0.379 0.000 1.181 20 V CB 0.289 32.291 31.823 0.299 0.000 0.941 20 V HN 0.203 nan 8.190 nan 0.000 0.471 21 K N 0.784 121.324 120.400 0.233 0.000 2.152 21 K HA -0.195 4.125 4.320 0.000 0.000 0.206 21 K C 2.073 178.742 176.600 0.116 0.000 1.048 21 K CA 1.408 57.787 56.287 0.153 0.000 0.933 21 K CB -0.156 32.404 32.500 0.099 0.000 0.721 21 K HN 0.409 nan 8.250 nan 0.000 0.447 22 K N 0.003 120.419 120.400 0.027 0.000 2.097 22 K HA -0.125 4.195 4.320 0.000 0.000 0.206 22 K C 1.733 178.226 176.600 -0.178 0.000 1.049 22 K CA 1.382 57.573 56.287 -0.161 0.000 0.933 22 K CB -0.142 32.127 32.500 -0.385 0.000 0.717 22 K HN 0.127 nan 8.250 nan 0.000 0.442 23 F N 0.378 120.434 119.950 0.178 0.000 2.811 23 F HA 0.074 4.601 4.527 0.000 0.000 0.301 23 F C 1.652 177.590 175.800 0.230 0.000 1.151 23 F CA 0.435 58.550 58.000 0.193 0.000 1.412 23 F CB 0.080 39.283 39.000 0.339 0.000 1.113 23 F HN -0.093 nan 8.300 nan 0.000 0.579 24 L N -1.386 120.082 121.223 0.409 0.000 2.717 24 L HA 0.164 4.504 4.340 0.000 0.000 0.239 24 L C 1.683 178.729 176.870 0.293 0.000 1.086 24 L CA 0.386 55.472 54.840 0.410 0.000 0.897 24 L CB -0.016 42.192 42.059 0.249 0.000 1.214 24 L HN 0.012 nan 8.230 nan 0.000 0.508 25 E N 0.640 120.956 120.200 0.193 0.000 2.447 25 E HA 0.108 4.458 4.350 0.000 0.000 0.195 25 E C 0.077 176.754 176.600 0.127 0.000 1.028 25 E CA 0.081 56.547 56.400 0.110 0.000 0.876 25 E CB 0.634 30.367 29.700 0.056 0.000 0.885 25 E HN 0.319 nan 8.360 nan 0.000 0.500 26 R N 0.696 121.294 120.500 0.164 0.000 2.534 26 R HA 0.276 4.616 4.340 0.000 0.000 0.301 26 R C -0.369 176.014 176.300 0.139 0.000 0.961 26 R CA -0.435 55.732 56.100 0.112 0.000 0.871 26 R CB 1.923 32.226 30.300 0.004 0.000 1.170 26 R HN -0.043 nan 8.270 nan 0.000 0.446 27 S N 0.665 116.461 115.700 0.160 0.000 2.632 27 S HA 0.818 5.288 4.470 0.000 0.000 0.267 27 S C 0.326 174.917 174.600 -0.014 0.000 1.276 27 S CA -0.411 57.861 58.200 0.120 0.000 0.998 27 S CB 1.788 65.094 63.200 0.177 0.000 0.953 27 S HN 0.789 nan 8.310 nan 0.000 0.547 28 G N -0.039 108.721 108.800 -0.066 0.000 2.547 28 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 28 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 28 G C -2.868 172.035 174.900 0.004 0.000 1.471 28 G CA -1.047 44.051 45.100 -0.005 0.000 0.798 28 G HN 0.424 nan 8.290 nan 0.000 0.504 29 P HA -0.052 nan 4.420 nan 0.000 0.217 29 P C 0.969 178.147 177.300 -0.203 0.000 1.148 29 P CA 1.184 64.237 63.100 -0.077 0.000 0.834 29 P CB 0.033 31.672 31.700 -0.101 0.000 0.783 30 F N -2.279 117.679 119.950 0.013 0.000 2.660 30 F HA 0.173 4.700 4.527 0.000 0.000 0.302 30 F C 1.475 177.238 175.800 -0.061 0.000 1.103 30 F CA -0.095 57.945 58.000 0.067 0.000 1.340 30 F CB -1.232 37.929 39.000 0.269 0.000 1.048 30 F HN -0.203 nan 8.300 nan 0.000 0.551 31 T N -0.595 113.903 114.554 -0.094 0.000 2.795 31 T HA -0.042 4.308 4.350 0.000 0.000 0.314 31 T C -0.191 174.485 174.700 -0.040 0.000 1.069 31 T CA -0.066 61.880 62.100 -0.256 0.000 1.071 31 T CB 0.320 69.011 68.868 -0.294 0.000 0.988 31 T HN 0.402 nan 8.240 nan 0.000 0.543 32 H N 2.886 121.921 119.070 -0.059 0.000 2.511 32 H HA 0.356 4.912 4.556 0.000 0.000 0.346 32 H C -1.728 173.634 175.328 0.057 0.000 1.128 32 H CA -1.550 54.513 56.048 0.024 0.000 1.342 32 H CB 1.266 31.057 29.762 0.048 0.000 1.470 32 H HN 0.380 nan 8.280 nan 0.000 0.546 33 P HA -0.234 nan 4.420 nan 0.000 0.218 33 P C 0.493 177.775 177.300 -0.031 0.000 1.154 33 P CA 1.812 64.744 63.100 -0.280 0.000 0.872 33 P CB 0.253 31.714 31.700 -0.398 0.000 0.790 34 D N -2.192 118.312 120.400 0.172 0.000 2.347 34 D HA -0.041 4.599 4.640 0.000 0.000 0.215 34 D C 0.779 177.169 176.300 0.150 0.000 0.976 34 D CA 0.136 54.251 54.000 0.192 0.000 0.884 34 D CB -0.602 40.337 40.800 0.232 0.000 0.915 34 D HN 0.175 nan 8.370 nan 0.000 0.526 35 F N 2.055 122.053 119.950 0.081 0.000 2.628 35 F HA 0.002 4.529 4.527 0.000 0.000 0.346 35 F C 0.531 176.314 175.800 -0.029 0.000 1.188 35 F CA 0.461 58.464 58.000 0.005 0.000 1.376 35 F CB 0.570 39.565 39.000 -0.008 0.000 1.104 35 F HN -0.279 nan 8.300 nan 0.000 0.616 36 E N 5.124 124.645 120.200 -1.133 0.000 2.499 36 E HA 0.148 4.498 4.350 0.000 0.000 0.327 36 E C -2.608 173.415 176.600 -0.961 0.000 0.929 36 E CA -1.588 54.389 56.400 -0.706 0.000 0.788 36 E CB 1.260 30.726 29.700 -0.391 0.000 1.452 36 E HN 0.322 nan 8.360 nan 0.000 0.387 37 P HA -0.021 nan 4.420 nan 0.000 0.262 37 P C -0.279 176.892 177.300 -0.216 0.000 1.182 37 P CA 0.335 63.301 63.100 -0.223 0.000 0.761 37 P CB 0.827 32.583 31.700 0.094 0.000 0.795 38 S N 1.534 117.128 115.700 -0.177 0.000 2.572 38 S HA 0.258 4.728 4.470 0.000 0.000 0.274 38 S C 0.658 175.212 174.600 -0.077 0.000 1.150 38 S CA -0.438 57.675 58.200 -0.145 0.000 0.944 38 S CB 1.335 64.406 63.200 -0.216 0.000 1.071 38 S HN 0.434 nan 8.310 nan 0.000 0.479 39 T N 2.292 116.814 114.554 -0.054 0.000 3.148 39 T HA 0.177 4.527 4.350 0.000 0.000 0.253 39 T C 0.984 175.665 174.700 -0.031 0.000 1.134 39 T CA 1.065 63.148 62.100 -0.027 0.000 1.051 39 T CB -0.242 68.615 68.868 -0.018 0.000 0.959 39 T HN 0.717 nan 8.240 nan 0.000 0.525 40 E N -0.535 119.632 120.200 -0.055 0.000 2.508 40 E HA 0.043 4.393 4.350 0.000 0.000 0.217 40 E C 1.916 178.488 176.600 -0.047 0.000 0.896 40 E CA 0.438 56.812 56.400 -0.043 0.000 1.118 40 E CB 0.328 30.001 29.700 -0.045 0.000 1.133 40 E HN 0.557 nan 8.360 nan 0.000 0.526 41 S N 1.049 116.688 115.700 -0.101 0.000 2.419 41 S HA -0.178 4.292 4.470 0.000 0.000 0.233 41 S C 1.954 176.529 174.600 -0.041 0.000 1.016 41 S CA 0.812 58.943 58.200 -0.115 0.000 0.974 41 S CB -0.319 62.767 63.200 -0.190 0.000 0.786 41 S HN 0.285 nan 8.310 nan 0.000 0.492 42 L N 1.796 122.982 121.223 -0.061 0.000 1.994 42 L HA -0.077 4.263 4.340 0.000 0.000 0.208 42 L C 2.618 179.393 176.870 -0.159 0.000 1.071 42 L CA 2.157 56.919 54.840 -0.129 0.000 0.745 42 L CB -1.297 40.679 42.059 -0.137 0.000 0.892 42 L HN 0.256 nan 8.230 nan 0.000 0.431 43 Q N -0.996 118.750 119.800 -0.090 0.000 2.096 43 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 43 Q C 2.069 178.050 176.000 -0.032 0.000 0.982 43 Q CA 2.167 57.926 55.803 -0.073 0.000 0.850 43 Q CB -0.692 28.034 28.738 -0.019 0.000 0.901 43 Q HN 0.551 nan 8.270 nan 0.000 0.422 44 F N -0.284 119.585 119.950 -0.136 0.000 2.043 44 F HA -0.264 4.263 4.527 0.000 0.000 0.297 44 F C 1.890 177.601 175.800 -0.148 0.000 1.121 44 F CA 1.720 59.649 58.000 -0.118 0.000 1.199 44 F CB -0.655 38.280 39.000 -0.108 0.000 0.968 44 F HN 0.259 nan 8.300 nan 0.000 0.478 45 L N -0.007 121.225 121.223 0.016 0.000 2.042 45 L HA -0.233 4.107 4.340 0.000 0.000 0.210 45 L C 2.189 178.904 176.870 -0.258 0.000 1.076 45 L CA 1.722 56.458 54.840 -0.174 0.000 0.749 45 L CB -0.734 41.131 42.059 -0.323 0.000 0.893 45 L HN 0.213 nan 8.230 nan 0.000 0.432 46 L N -0.984 120.080 121.223 -0.265 0.000 2.093 46 L HA -0.195 4.146 4.340 0.000 0.000 0.208 46 L C 2.010 178.793 176.870 -0.146 0.000 1.085 46 L CA 1.260 55.958 54.840 -0.236 0.000 0.755 46 L CB -0.601 41.298 42.059 -0.266 0.000 0.904 46 L HN 0.314 nan 8.230 nan 0.000 0.435 47 D N -1.562 118.739 120.400 -0.165 0.000 2.216 47 D HA -0.083 4.557 4.640 0.000 0.000 0.208 47 D C 2.069 178.244 176.300 -0.208 0.000 0.960 47 D CA 1.763 55.666 54.000 -0.161 0.000 0.861 47 D CB 0.100 40.797 40.800 -0.172 0.000 0.985 47 D HN 0.336 nan 8.370 nan 0.000 0.493 48 T N -2.919 111.450 114.554 -0.308 0.000 3.003 48 T HA 0.110 4.460 4.350 0.000 0.000 0.261 48 T C 0.878 175.360 174.700 -0.363 0.000 1.003 48 T CA -0.378 61.514 62.100 -0.347 0.000 0.917 48 T CB -0.473 68.060 68.868 -0.559 0.000 1.084 48 T HN -0.005 nan 8.240 nan 0.000 0.522 49 C N 3.917 123.054 119.300 -0.273 0.000 2.383 49 C HA 0.440 4.900 4.460 0.000 0.000 0.350 49 C C 0.328 175.205 174.990 -0.189 0.000 1.173 49 C CA -0.891 57.952 59.018 -0.292 0.000 1.645 49 C CB -1.549 26.210 27.740 0.032 0.000 2.221 49 C HN 0.420 nan 8.230 nan 0.000 0.528 50 K N 5.114 125.261 120.400 -0.422 0.000 2.250 50 K HA 0.416 4.736 4.320 0.000 0.000 0.280 50 K C -0.497 176.186 176.600 0.138 0.000 1.098 50 K CA -0.219 56.016 56.287 -0.086 0.000 0.916 50 K CB 0.865 33.270 32.500 -0.158 0.000 1.209 50 K HN 0.461 nan 8.250 nan 0.000 0.461 51 V N 4.209 124.186 119.914 0.106 0.000 2.532 51 V HA 0.313 4.433 4.120 0.000 0.000 0.295 51 V C -0.541 175.436 176.094 -0.194 0.000 1.041 51 V CA -1.016 61.261 62.300 -0.038 0.000 0.926 51 V CB 1.534 33.249 31.823 -0.180 0.000 0.992 51 V HN 0.528 nan 8.190 nan 0.000 0.457 52 L N 6.050 126.985 121.223 -0.479 0.000 2.316 52 L HA 0.614 4.954 4.340 0.000 0.000 0.280 52 L C -0.433 176.244 176.870 -0.322 0.000 1.006 52 L CA 0.092 54.531 54.840 -0.669 0.000 0.836 52 L CB 1.514 42.684 42.059 -1.482 0.000 1.221 52 L HN 0.423 nan 8.230 nan 0.000 0.418 53 V N 6.412 126.226 119.914 -0.168 0.000 2.583 53 V HA 0.355 4.475 4.120 0.000 0.000 0.287 53 V C 0.365 176.422 176.094 -0.062 0.000 1.051 53 V CA -0.121 62.120 62.300 -0.099 0.000 1.010 53 V CB 1.357 33.149 31.823 -0.052 0.000 0.988 53 V HN 0.604 nan 8.190 nan 0.000 0.478 54 I N 4.114 124.660 120.570 -0.040 0.000 2.382 54 I HA 0.718 4.888 4.170 0.000 0.000 0.286 54 I C 0.435 176.564 176.117 0.020 0.000 1.002 54 I CA -0.159 61.144 61.300 0.005 0.000 1.135 54 I CB 1.443 39.454 38.000 0.018 0.000 1.288 54 I HN 0.882 nan 8.210 nan 0.000 0.448 55 G N 4.573 113.398 108.800 0.042 0.000 2.770 55 G HA2 0.215 4.175 3.960 0.000 0.000 0.686 55 G HA3 0.215 4.175 3.960 0.000 0.000 0.686 55 G C -0.761 174.165 174.900 0.044 0.000 1.180 55 G CA -0.331 44.795 45.100 0.045 0.000 0.767 55 G HN 0.968 nan 8.290 nan 0.000 0.646 56 A N 0.806 123.666 122.820 0.068 0.000 3.308 56 A HA 0.909 5.229 4.320 0.000 0.000 0.275 56 A C 0.551 178.226 177.584 0.152 0.000 0.950 56 A CA 0.763 52.855 52.037 0.091 0.000 0.987 56 A CB 0.356 19.430 19.000 0.124 0.000 1.146 56 A HN 2.473 nan 8.150 nan 0.000 0.488 57 G N -0.949 107.893 108.800 0.070 0.000 2.728 57 G HA2 0.620 4.580 3.960 0.000 0.000 0.294 57 G HA3 0.620 4.580 3.960 0.000 0.000 0.294 57 G C 0.444 175.348 174.900 0.005 0.000 1.398 57 G CA 0.550 45.695 45.100 0.075 0.000 1.183 57 G HN 1.801 nan 8.290 nan 0.000 0.578 58 G N 1.059 109.839 108.800 -0.033 0.000 2.687 58 G HA2 -0.316 3.644 3.960 0.000 0.000 0.303 58 G HA3 -0.316 3.644 3.960 0.000 0.000 0.303 58 G C 1.540 176.433 174.900 -0.011 0.000 1.209 58 G CA 0.709 45.802 45.100 -0.012 0.000 0.968 58 G HN 1.310 nan 8.290 nan 0.000 0.549 59 L N 1.969 123.184 121.223 -0.014 0.000 2.043 59 L HA -0.006 4.334 4.340 0.000 0.000 0.212 59 L C 3.314 180.169 176.870 -0.026 0.000 1.075 59 L CA 2.095 56.922 54.840 -0.022 0.000 0.752 59 L CB -1.119 40.924 42.059 -0.027 0.000 0.891 59 L HN 0.728 nan 8.230 nan 0.000 0.432 60 G N -0.384 108.399 108.800 -0.029 0.000 2.587 60 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 60 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 60 G C 1.614 176.461 174.900 -0.088 0.000 1.240 60 G CA 1.136 46.212 45.100 -0.040 0.000 0.794 60 G HN 0.432 nan 8.290 nan 0.000 0.580 61 C N 0.068 119.253 119.300 -0.191 0.000 2.401 61 C HA -0.027 4.433 4.460 0.000 0.000 0.276 61 C C 2.769 177.671 174.990 -0.146 0.000 1.233 61 C CA 1.224 59.991 59.018 -0.418 0.000 1.753 61 C CB -0.863 26.317 27.740 -0.934 0.000 2.029 61 C HN 0.622 nan 8.230 nan 0.000 0.478 62 E N 0.742 120.996 120.200 0.091 0.000 2.077 62 E HA -0.133 4.217 4.350 0.000 0.000 0.193 62 E C 2.007 178.651 176.600 0.073 0.000 0.989 62 E CA 1.124 57.643 56.400 0.197 0.000 0.800 62 E CB -0.387 29.370 29.700 0.094 0.000 0.746 62 E HN 0.590 nan 8.360 nan 0.000 0.452 63 L N -0.227 121.001 121.223 0.008 0.000 2.083 63 L HA -0.177 4.163 4.340 0.000 0.000 0.209 63 L C 2.403 179.270 176.870 -0.005 0.000 1.083 63 L CA 0.821 55.650 54.840 -0.019 0.000 0.752 63 L CB -0.349 41.683 42.059 -0.045 0.000 0.899 63 L HN 0.211 nan 8.230 nan 0.000 0.433 64 L N -0.189 121.032 121.223 -0.003 0.000 2.017 64 L HA -0.255 4.085 4.340 0.000 0.000 0.208 64 L C 2.728 179.638 176.870 0.068 0.000 1.073 64 L CA 1.479 56.330 54.840 0.018 0.000 0.745 64 L CB -0.532 41.517 42.059 -0.016 0.000 0.894 64 L HN 0.260 nan 8.230 nan 0.000 0.432 65 K N 0.212 120.665 120.400 0.089 0.000 2.044 65 K HA -0.229 4.091 4.320 0.000 0.000 0.210 65 K C 1.954 178.622 176.600 0.113 0.000 1.049 65 K CA 1.890 58.259 56.287 0.136 0.000 0.927 65 K CB -0.062 32.570 32.500 0.219 0.000 0.713 65 K HN 0.274 nan 8.250 nan 0.000 0.443 66 N N 1.107 119.853 118.700 0.077 0.000 2.025 66 N HA -0.174 4.566 4.740 0.000 0.000 0.194 66 N C 2.010 177.586 175.510 0.111 0.000 1.044 66 N CA 1.557 54.641 53.050 0.058 0.000 0.851 66 N CB -0.487 38.005 38.487 0.010 0.000 1.036 66 N HN 0.217 nan 8.380 nan 0.000 0.422 67 L N 0.898 122.181 121.223 0.100 0.000 2.012 67 L HA -0.168 4.172 4.340 0.000 0.000 0.210 67 L C 2.521 179.584 176.870 0.321 0.000 1.073 67 L CA 1.366 56.313 54.840 0.180 0.000 0.748 67 L CB -0.677 41.388 42.059 0.011 0.000 0.891 67 L HN 0.129 nan 8.230 nan 0.000 0.431 68 A N 0.247 123.212 122.820 0.242 0.000 1.883 68 A HA -0.178 4.142 4.320 0.000 0.000 0.217 68 A C 2.147 179.945 177.584 0.357 0.000 1.186 68 A CA 1.666 53.870 52.037 0.279 0.000 0.624 68 A CB -0.751 18.380 19.000 0.219 0.000 0.822 68 A HN 0.423 nan 8.150 nan 0.000 0.444 69 L N -0.417 120.978 121.223 0.287 0.000 2.599 69 L HA 0.055 4.395 4.340 0.000 0.000 0.230 69 L C 1.697 178.773 176.870 0.343 0.000 1.141 69 L CA 0.421 55.445 54.840 0.306 0.000 0.877 69 L CB 0.098 42.251 42.059 0.157 0.000 1.009 69 L HN 0.221 nan 8.230 nan 0.000 0.447 70 S N -0.438 115.438 115.700 0.293 0.000 2.556 70 S HA 0.259 4.729 4.470 0.000 0.000 0.216 70 S C 1.477 176.163 174.600 0.143 0.000 0.970 70 S CA 0.672 58.985 58.200 0.188 0.000 0.912 70 S CB 0.669 64.015 63.200 0.244 0.000 0.790 70 S HN 0.633 nan 8.310 nan 0.000 0.504 71 G N 0.922 109.753 108.800 0.052 0.000 2.253 71 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 71 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 71 G C -0.028 174.610 174.900 -0.437 0.000 0.997 71 G CA -0.725 44.093 45.100 -0.470 0.000 0.640 71 G HN 0.411 nan 8.290 nan 0.000 0.496 72 F N 0.745 120.701 119.950 0.009 0.000 2.443 72 F HA 0.695 5.222 4.527 0.000 0.000 0.353 72 F C 1.539 177.362 175.800 0.039 0.000 1.101 72 F CA 0.410 58.420 58.000 0.018 0.000 1.226 72 F CB 1.378 40.412 39.000 0.057 0.000 1.140 72 F HN 0.071 nan 8.300 nan 0.000 0.557 73 R N 0.126 120.730 120.500 0.172 0.000 2.444 73 R HA 0.143 4.483 4.340 0.000 0.000 0.201 73 R C -0.026 176.363 176.300 0.148 0.000 0.861 73 R CA 0.037 56.221 56.100 0.141 0.000 1.034 73 R CB 0.402 30.742 30.300 0.068 0.000 1.347 73 R HN 0.487 nan 8.270 nan 0.000 0.659 74 Q N 2.000 121.883 119.800 0.138 0.000 2.678 74 Q HA 0.252 4.592 4.340 0.000 0.000 0.222 74 Q C -0.707 175.441 176.000 0.247 0.000 1.281 74 Q CA 0.386 56.289 55.803 0.166 0.000 0.994 74 Q CB 0.409 29.201 28.738 0.090 0.000 1.452 74 Q HN 0.365 nan 8.270 nan 0.000 0.570 75 I N 1.250 121.982 120.570 0.270 0.000 2.441 75 I HA 0.363 4.533 4.170 0.000 0.000 0.295 75 I C 0.255 176.596 176.117 0.373 0.000 0.994 75 I CA -0.749 60.709 61.300 0.263 0.000 1.144 75 I CB 1.522 39.613 38.000 0.151 0.000 1.314 75 I HN 0.334 nan 8.210 nan 0.000 0.445 76 H N 4.225 123.348 119.070 0.088 0.000 2.572 76 H HA 0.647 5.203 4.556 0.000 0.000 0.359 76 H C -1.129 174.238 175.328 0.066 0.000 1.134 76 H CA -0.968 55.168 56.048 0.148 0.000 1.187 76 H CB 2.826 32.772 29.762 0.306 0.000 1.597 76 H HN 0.242 nan 8.280 nan 0.000 0.524 77 V N 4.257 124.298 119.914 0.212 0.000 2.680 77 V HA 0.425 4.545 4.120 0.000 0.000 0.309 77 V C -0.009 176.217 176.094 0.221 0.000 1.052 77 V CA -0.714 61.669 62.300 0.139 0.000 0.908 77 V CB 2.185 34.057 31.823 0.081 0.000 1.001 77 V HN 0.574 nan 8.190 nan 0.000 0.431 78 I N 2.921 123.590 120.570 0.165 0.000 2.608 78 I HA 0.668 4.838 4.170 0.000 0.000 0.295 78 I C -1.109 175.108 176.117 0.167 0.000 1.049 78 I CA -0.214 61.212 61.300 0.210 0.000 1.063 78 I CB 2.162 40.252 38.000 0.150 0.000 1.248 78 I HN 0.698 nan 8.210 nan 0.000 0.424 79 D N 5.788 126.310 120.400 0.203 0.000 2.721 79 D HA 0.175 4.815 4.640 0.000 0.000 0.221 79 D C -0.280 176.169 176.300 0.247 0.000 1.208 79 D CA -0.374 53.724 54.000 0.163 0.000 0.755 79 D CB 1.620 42.483 40.800 0.106 0.000 1.732 79 D HN 0.635 nan 8.370 nan 0.000 0.490 80 M N 0.000 119.723 119.600 0.205 0.000 2.382 80 M HA 0.292 4.772 4.480 0.000 0.000 0.247 80 M C -0.237 176.246 176.300 0.305 0.000 1.104 80 M CA 0.033 55.488 55.300 0.258 0.000 1.030 80 M CB 0.391 33.036 32.600 0.076 0.000 1.424 80 M HN -0.032 nan 8.290 nan 0.000 0.486 81 D N 2.150 122.646 120.400 0.160 0.000 2.411 81 D HA 0.293 4.933 4.640 0.000 0.000 0.251 81 D C -0.486 175.808 176.300 -0.010 0.000 1.201 81 D CA 0.304 54.351 54.000 0.079 0.000 0.996 81 D CB 1.388 42.202 40.800 0.022 0.000 1.101 81 D HN -0.010 nan 8.370 nan 0.000 0.504 82 T N 0.442 114.964 114.554 -0.054 0.000 2.824 82 T HA 0.376 4.726 4.350 0.000 0.000 0.282 82 T C 0.347 174.937 174.700 -0.183 0.000 0.993 82 T CA -0.578 61.437 62.100 -0.142 0.000 0.967 82 T CB 0.754 69.584 68.868 -0.063 0.000 0.960 82 T HN 0.143 nan 8.240 nan 0.000 0.441 83 I N 4.159 124.542 120.570 -0.310 0.000 2.845 83 I HA -0.007 4.163 4.170 0.000 0.000 0.290 83 I C 0.821 176.856 176.117 -0.137 0.000 1.202 83 I CA 0.639 61.751 61.300 -0.313 0.000 1.406 83 I CB 0.104 37.840 38.000 -0.441 0.000 1.383 83 I HN 0.533 nan 8.210 nan 0.000 0.549 84 D N 5.410 125.770 120.400 -0.066 0.000 2.252 84 D HA 0.115 4.755 4.640 0.000 0.000 0.245 84 D C 0.713 177.019 176.300 0.009 0.000 1.009 84 D CA -0.615 53.370 54.000 -0.025 0.000 0.870 84 D CB 2.507 43.298 40.800 -0.016 0.000 1.251 84 D HN 0.294 nan 8.370 nan 0.000 0.460 85 V N 3.287 123.208 119.914 0.012 0.000 2.568 85 V HA -0.218 3.902 4.120 0.000 0.000 0.253 85 V C 2.131 178.247 176.094 0.037 0.000 1.072 85 V CA 2.859 65.176 62.300 0.027 0.000 1.084 85 V CB -0.465 31.372 31.823 0.022 0.000 0.676 85 V HN 0.669 nan 8.190 nan 0.000 0.469 86 S N -0.137 115.582 115.700 0.031 0.000 2.561 86 S HA -0.060 4.410 4.470 0.000 0.000 0.225 86 S C 1.466 176.092 174.600 0.043 0.000 0.977 86 S CA 0.865 59.084 58.200 0.032 0.000 0.926 86 S CB -0.531 62.682 63.200 0.021 0.000 0.769 86 S HN 0.726 nan 8.310 nan 0.000 0.533 87 N N 2.308 121.047 118.700 0.065 0.000 2.376 87 N HA 0.164 4.904 4.740 0.000 0.000 0.177 87 N C 1.575 177.140 175.510 0.092 0.000 1.024 87 N CA 0.741 53.849 53.050 0.096 0.000 0.893 87 N CB -0.681 37.911 38.487 0.176 0.000 0.980 87 N HN 0.402 nan 8.380 nan 0.000 0.439 88 L N 1.751 123.029 121.223 0.092 0.000 2.263 88 L HA -0.164 4.176 4.340 0.000 0.000 0.216 88 L C 1.779 178.681 176.870 0.052 0.000 1.111 88 L CA 0.976 55.862 54.840 0.078 0.000 0.773 88 L CB -0.699 41.405 42.059 0.074 0.000 0.906 88 L HN 0.325 nan 8.230 nan 0.000 0.439 89 N N 1.156 119.882 118.700 0.042 0.000 2.521 89 N HA -0.154 4.586 4.740 0.000 0.000 0.188 89 N C 1.450 176.977 175.510 0.028 0.000 1.146 89 N CA 0.883 53.953 53.050 0.032 0.000 0.893 89 N CB 0.187 38.690 38.487 0.026 0.000 0.975 89 N HN 0.593 nan 8.380 nan 0.000 0.451 90 R N -1.396 119.124 120.500 0.032 0.000 2.773 90 R HA 0.145 4.485 4.340 0.000 0.000 0.196 90 R C -0.119 176.223 176.300 0.069 0.000 0.938 90 R CA -0.289 55.833 56.100 0.036 0.000 1.265 90 R CB -0.226 30.084 30.300 0.017 0.000 1.668 90 R HN 0.005 nan 8.270 nan 0.000 0.583 91 Q N 2.585 122.370 119.800 -0.024 0.000 2.844 91 Q HA 0.172 4.512 4.340 0.000 0.000 0.235 91 Q C -0.068 175.659 176.000 -0.455 0.000 1.336 91 Q CA -0.380 55.257 55.803 -0.277 0.000 1.026 91 Q CB 0.094 28.627 28.738 -0.342 0.000 1.513 91 Q HN 0.432 nan 8.270 nan 0.000 0.577 92 F N -1.050 118.664 119.950 -0.394 0.000 2.481 92 F HA -0.128 4.399 4.527 0.000 0.000 0.297 92 F C 0.731 176.202 175.800 -0.549 0.000 1.095 92 F CA 0.544 58.325 58.000 -0.365 0.000 1.465 92 F CB -0.202 38.624 39.000 -0.291 0.000 1.098 92 F HN 0.302 nan 8.300 nan 0.000 0.585 93 L N -0.208 120.207 121.223 -1.346 0.000 2.591 93 L HA 0.205 4.545 4.340 0.000 0.000 0.228 93 L C -0.422 176.215 176.870 -0.389 0.000 1.133 93 L CA -0.006 54.089 54.840 -1.242 0.000 0.880 93 L CB -0.467 40.835 42.059 -1.262 0.000 1.033 93 L HN 0.104 nan 8.230 nan 0.000 0.450 94 F N 0.336 120.173 119.950 -0.187 0.000 2.460 94 F HA 0.461 4.988 4.527 0.000 0.000 0.341 94 F C 0.541 176.345 175.800 0.007 0.000 1.130 94 F CA -1.289 56.677 58.000 -0.056 0.000 0.962 94 F CB 1.082 40.035 39.000 -0.078 0.000 1.171 94 F HN -0.147 nan 8.300 nan 0.000 0.436 95 R N 2.796 123.436 120.500 0.233 0.000 2.528 95 R HA 0.266 4.606 4.340 0.000 0.000 0.271 95 R C -1.843 174.520 176.300 0.105 0.000 1.056 95 R CA -1.965 54.226 56.100 0.151 0.000 1.117 95 R CB 0.568 30.950 30.300 0.136 0.000 1.085 95 R HN 0.263 nan 8.270 nan 0.000 0.530 96 P HA -0.178 nan 4.420 nan 0.000 0.218 96 P C 0.881 178.200 177.300 0.031 0.000 1.148 96 P CA 1.598 64.727 63.100 0.049 0.000 0.822 96 P CB 0.165 31.890 31.700 0.041 0.000 0.784 97 K N -0.697 119.723 120.400 0.034 0.000 2.362 97 K HA -0.114 4.206 4.320 0.000 0.000 0.200 97 K C 0.930 177.533 176.600 0.005 0.000 1.046 97 K CA 1.478 57.776 56.287 0.018 0.000 0.952 97 K CB -0.521 31.991 32.500 0.020 0.000 0.753 97 K HN 0.074 nan 8.250 nan 0.000 0.466 98 D N 1.095 121.501 120.400 0.011 0.000 2.350 98 D HA 0.108 4.748 4.640 0.000 0.000 0.213 98 D C 0.667 176.923 176.300 -0.074 0.000 1.031 98 D CA 0.064 54.047 54.000 -0.028 0.000 0.861 98 D CB 0.112 40.908 40.800 -0.007 0.000 0.926 98 D HN 0.250 nan 8.370 nan 0.000 0.520 99 I N 0.643 121.186 120.570 -0.046 0.000 2.880 99 I HA -0.075 4.095 4.170 0.000 0.000 0.296 99 I C 1.853 177.925 176.117 -0.076 0.000 1.220 99 I CA 1.154 62.416 61.300 -0.062 0.000 1.435 99 I CB 0.466 38.449 38.000 -0.028 0.000 1.339 99 I HN 0.208 nan 8.210 nan 0.000 0.583 100 G N 5.108 113.851 108.800 -0.094 0.000 2.336 100 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 100 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 100 G C 0.490 175.319 174.900 -0.117 0.000 1.053 100 G CA -0.260 44.790 45.100 -0.083 0.000 0.625 100 G HN 0.603 nan 8.290 nan 0.000 0.511 101 R N 1.981 122.385 120.500 -0.160 0.000 2.649 101 R HA 0.457 4.797 4.340 0.000 0.000 0.270 101 R C -2.279 173.819 176.300 -0.336 0.000 1.105 101 R CA -1.017 54.954 56.100 -0.215 0.000 1.193 101 R CB 0.233 30.415 30.300 -0.197 0.000 1.120 101 R HN 0.231 nan 8.270 nan 0.000 0.561 102 P HA 0.054 nan 4.420 nan 0.000 0.281 102 P C -0.581 176.392 177.300 -0.543 0.000 1.252 102 P CA -0.086 62.589 63.100 -0.708 0.000 0.778 102 P CB 0.992 31.890 31.700 -1.338 0.000 0.895 103 K N 2.801 122.905 120.400 -0.494 0.000 2.063 103 K HA -0.178 4.142 4.320 0.000 0.000 0.208 103 K C 2.028 178.506 176.600 -0.203 0.000 1.048 103 K CA 2.044 58.032 56.287 -0.498 0.000 0.928 103 K CB -0.615 31.710 32.500 -0.293 0.000 0.713 103 K HN 0.486 nan 8.250 nan 0.000 0.442 104 A N 1.719 124.449 122.820 -0.149 0.000 1.877 104 A HA -0.238 4.082 4.320 0.000 0.000 0.216 104 A C 2.146 179.690 177.584 -0.068 0.000 1.186 104 A CA 1.731 53.742 52.037 -0.044 0.000 0.620 104 A CB -0.484 18.524 19.000 0.013 0.000 0.822 104 A HN 0.460 nan 8.150 nan 0.000 0.443 105 E N -0.048 120.055 120.200 -0.161 0.000 2.031 105 E HA -0.153 4.197 4.350 0.000 0.000 0.193 105 E C 1.833 178.394 176.600 -0.065 0.000 0.994 105 E CA 1.777 58.100 56.400 -0.127 0.000 0.800 105 E CB -0.182 29.405 29.700 -0.188 0.000 0.752 105 E HN 0.299 nan 8.360 nan 0.000 0.447 106 V N 1.362 121.223 119.914 -0.088 0.000 2.490 106 V HA -0.229 3.891 4.120 0.000 0.000 0.250 106 V C 2.476 178.675 176.094 0.175 0.000 1.061 106 V CA 1.627 63.939 62.300 0.020 0.000 1.064 106 V CB -0.780 31.011 31.823 -0.054 0.000 0.670 106 V HN 0.448 nan 8.190 nan 0.000 0.461 107 A N 0.294 123.231 122.820 0.195 0.000 1.855 107 A HA -0.076 4.244 4.320 0.000 0.000 0.215 107 A C 2.453 180.103 177.584 0.109 0.000 1.191 107 A CA 2.017 54.169 52.037 0.190 0.000 0.613 107 A CB -0.841 18.258 19.000 0.166 0.000 0.829 107 A HN 0.547 nan 8.150 nan 0.000 0.442 108 A N -0.401 122.459 122.820 0.068 0.000 1.902 108 A HA -0.180 4.140 4.320 0.000 0.000 0.217 108 A C 2.029 179.657 177.584 0.073 0.000 1.181 108 A CA 1.836 53.902 52.037 0.049 0.000 0.623 108 A CB -0.596 18.403 19.000 -0.002 0.000 0.818 108 A HN 0.692 nan 8.150 nan 0.000 0.443 109 E N -1.022 119.220 120.200 0.070 0.000 2.033 109 E HA -0.250 4.100 4.350 0.000 0.000 0.199 109 E C 1.838 178.496 176.600 0.097 0.000 1.011 109 E CA 1.607 58.042 56.400 0.059 0.000 0.815 109 E CB -0.328 29.397 29.700 0.043 0.000 0.755 109 E HN 0.616 nan 8.360 nan 0.000 0.451 110 F N 0.662 120.616 119.950 0.008 0.000 2.046 110 F HA -0.249 4.278 4.527 0.000 0.000 0.297 110 F C 2.297 178.103 175.800 0.011 0.000 1.123 110 F CA 1.446 59.450 58.000 0.006 0.000 1.199 110 F CB -0.192 38.801 39.000 -0.012 0.000 0.972 110 F HN 0.063 nan 8.300 nan 0.000 0.474 111 L N 0.659 122.114 121.223 0.385 0.000 2.042 111 L HA -0.314 4.026 4.340 0.000 0.000 0.210 111 L C 2.104 179.078 176.870 0.172 0.000 1.076 111 L CA 1.611 56.610 54.840 0.266 0.000 0.749 111 L CB -0.740 41.412 42.059 0.155 0.000 0.893 111 L HN 0.187 nan 8.230 nan 0.000 0.432 112 N N -0.672 118.099 118.700 0.119 0.000 2.289 112 N HA -0.199 4.541 4.740 0.000 0.000 0.184 112 N C 1.408 176.955 175.510 0.063 0.000 1.016 112 N CA 1.484 54.585 53.050 0.085 0.000 0.872 112 N CB -0.249 38.271 38.487 0.055 0.000 0.973 112 N HN 0.449 nan 8.380 nan 0.000 0.433 113 D N 0.636 121.054 120.400 0.030 0.000 2.107 113 D HA -0.067 4.573 4.640 0.000 0.000 0.204 113 D C 2.052 178.345 176.300 -0.011 0.000 0.978 113 D CA 0.762 54.743 54.000 -0.032 0.000 0.852 113 D CB 0.110 40.824 40.800 -0.144 0.000 1.008 113 D HN -0.077 nan 8.370 nan 0.000 0.458 114 R N -0.121 120.384 120.500 0.008 0.000 2.083 114 R HA 0.004 4.344 4.340 0.000 0.000 0.237 114 R C -0.111 176.261 176.300 0.120 0.000 1.137 114 R CA 0.997 57.145 56.100 0.081 0.000 0.951 114 R CB -0.320 30.143 30.300 0.272 0.000 0.851 114 R HN 0.110 nan 8.270 nan 0.000 0.434 115 V N 2.109 122.113 119.914 0.150 0.000 2.294 115 V HA 0.220 4.340 4.120 0.000 0.000 0.272 115 V C -1.693 174.495 176.094 0.157 0.000 1.027 115 V CA -1.694 60.703 62.300 0.161 0.000 0.823 115 V CB 1.333 33.266 31.823 0.183 0.000 1.030 115 V HN 0.205 nan 8.190 nan 0.000 0.457 116 P HA -0.294 nan 4.420 nan 0.000 0.223 116 P C 0.986 178.373 177.300 0.144 0.000 0.913 116 P CA 2.063 65.266 63.100 0.171 0.000 1.058 116 P CB 0.076 31.930 31.700 0.257 0.000 0.714 117 N N -3.121 115.676 118.700 0.161 0.000 2.205 117 N HA 0.029 4.769 4.740 0.000 0.000 0.201 117 N C 0.249 175.842 175.510 0.138 0.000 1.128 117 N CA -0.116 53.018 53.050 0.140 0.000 0.867 117 N CB -0.267 38.304 38.487 0.139 0.000 0.996 117 N HN 0.208 nan 8.380 nan 0.000 0.503 118 C N 2.176 121.575 119.300 0.164 0.000 2.494 118 C HA -0.085 4.375 4.460 0.000 0.000 0.399 118 C C 1.119 176.178 174.990 0.115 0.000 1.388 118 C CA 0.453 59.566 59.018 0.158 0.000 1.657 118 C CB -0.805 27.036 27.740 0.168 0.000 2.585 118 C HN 0.422 nan 8.230 nan 0.000 0.601 119 N N 3.625 122.389 118.700 0.107 0.000 2.723 119 N HA 0.265 5.005 4.740 0.000 0.000 0.290 119 N C -0.959 174.590 175.510 0.066 0.000 1.882 119 N CA -0.364 52.732 53.050 0.077 0.000 0.851 119 N CB 0.560 39.091 38.487 0.073 0.000 1.234 119 N HN 0.490 nan 8.380 nan 0.000 0.491 120 V N 1.402 121.352 119.914 0.059 0.000 2.479 120 V HA 0.163 4.283 4.120 0.000 0.000 0.281 120 V C 0.218 176.279 176.094 -0.055 0.000 1.031 120 V CA -0.288 62.032 62.300 0.033 0.000 1.038 120 V CB 0.959 32.812 31.823 0.050 0.000 0.981 120 V HN 0.155 nan 8.190 nan 0.000 0.478 121 V N 8.886 128.693 119.914 -0.179 0.000 2.394 121 V HA 0.417 4.537 4.120 0.000 0.000 0.282 121 V C -1.917 173.978 176.094 -0.331 0.000 1.031 121 V CA -1.485 60.608 62.300 -0.345 0.000 0.881 121 V CB 1.724 33.120 31.823 -0.712 0.000 0.982 121 V HN 0.754 nan 8.190 nan 0.000 0.451 122 P HA 0.443 nan 4.420 nan 0.000 0.283 122 P C -1.215 175.862 177.300 -0.371 0.000 1.271 122 P CA -0.492 62.492 63.100 -0.194 0.000 0.841 122 P CB 1.427 33.066 31.700 -0.102 0.000 1.122 123 H N 1.239 120.382 119.070 0.121 0.000 3.177 123 H HA 0.169 4.725 4.556 0.000 0.000 0.314 123 H C -0.981 174.515 175.328 0.279 0.000 1.059 123 H CA -0.383 55.792 56.048 0.212 0.000 1.515 123 H CB 0.439 30.361 29.762 0.267 0.000 1.672 123 H HN 0.305 nan 8.280 nan 0.000 0.514 124 F N 5.100 125.129 119.950 0.131 0.000 2.679 124 F HA 0.216 4.743 4.527 0.000 0.000 0.351 124 F C -0.429 175.409 175.800 0.063 0.000 1.279 124 F CA -0.439 57.601 58.000 0.065 0.000 1.227 124 F CB -0.734 38.271 39.000 0.008 0.000 1.623 124 F HN 0.437 nan 8.300 nan 0.000 0.666 125 N N 3.131 121.993 118.700 0.270 0.000 2.972 125 N HA 0.309 5.049 4.740 0.000 0.000 0.262 125 N C -1.193 174.380 175.510 0.106 0.000 1.478 125 N CA -0.868 52.225 53.050 0.071 0.000 0.841 125 N CB 1.907 40.444 38.487 0.083 0.000 1.512 125 N HN 0.172 nan 8.380 nan 0.000 0.548 126 K N 0.992 121.388 120.400 -0.007 0.000 2.098 126 K HA 0.428 4.748 4.320 0.000 0.000 0.258 126 K C 1.564 178.203 176.600 0.065 0.000 0.973 126 K CA -0.549 55.725 56.287 -0.022 0.000 0.898 126 K CB 1.720 34.139 32.500 -0.135 0.000 1.057 126 K HN 0.542 nan 8.250 nan 0.000 0.447 127 I N -1.066 119.518 120.570 0.022 0.000 2.454 127 I HA -0.284 3.886 4.170 0.000 0.000 0.254 127 I C 1.120 177.162 176.117 -0.125 0.000 1.156 127 I CA 1.243 62.617 61.300 0.122 0.000 1.433 127 I CB -0.291 37.721 38.000 0.021 0.000 1.082 127 I HN 0.479 nan 8.210 nan 0.000 0.432 128 Q N 1.225 120.678 119.800 -0.577 0.000 2.436 128 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 128 Q C 1.481 177.380 176.000 -0.169 0.000 0.965 128 Q CA 0.953 56.326 55.803 -0.716 0.000 0.910 128 Q CB -0.313 27.990 28.738 -0.725 0.000 0.980 128 Q HN 0.513 nan 8.270 nan 0.000 0.491 129 D N -0.376 119.916 120.400 -0.180 0.000 2.178 129 D HA -0.066 4.574 4.640 0.000 0.000 0.202 129 D C -0.133 175.943 176.300 -0.373 0.000 0.974 129 D CA 0.771 54.561 54.000 -0.349 0.000 0.841 129 D CB 0.122 40.553 40.800 -0.615 0.000 0.953 129 D HN 0.138 nan 8.370 nan 0.000 0.478 130 F N 0.609 120.560 119.950 0.002 0.000 2.375 130 F HA 0.314 4.841 4.527 0.000 0.000 0.317 130 F C 1.009 177.015 175.800 0.343 0.000 1.124 130 F CA -1.086 56.936 58.000 0.037 0.000 1.050 130 F CB 0.460 39.353 39.000 -0.178 0.000 1.314 130 F HN -0.186 nan 8.300 nan 0.000 0.511 131 N N -1.724 117.287 118.700 0.518 0.000 2.761 131 N HA 0.198 4.938 4.740 0.000 0.000 0.283 131 N C -0.025 175.786 175.510 0.500 0.000 1.377 131 N CA -0.660 52.683 53.050 0.488 0.000 0.791 131 N CB 0.223 38.876 38.487 0.278 0.000 1.540 131 N HN 0.501 nan 8.380 nan 0.000 0.539 132 D N -1.050 119.564 120.400 0.357 0.000 2.239 132 D HA -0.217 4.423 4.640 0.000 0.000 0.202 132 D C 0.801 177.240 176.300 0.232 0.000 0.993 132 D CA 1.760 55.933 54.000 0.288 0.000 0.874 132 D CB -1.009 39.874 40.800 0.138 0.000 0.922 132 D HN 0.611 nan 8.370 nan 0.000 0.464 133 T N 0.043 114.719 114.554 0.203 0.000 2.746 133 T HA -0.133 4.217 4.350 0.000 0.000 0.267 133 T C 1.452 176.247 174.700 0.159 0.000 1.039 133 T CA 1.051 63.239 62.100 0.146 0.000 1.142 133 T CB -0.493 68.454 68.868 0.133 0.000 0.866 133 T HN 0.178 nan 8.240 nan 0.000 0.444 134 F N 1.158 121.123 119.950 0.025 0.000 2.098 134 F HA 0.011 4.538 4.527 0.000 0.000 0.294 134 F C 1.862 177.580 175.800 -0.137 0.000 1.107 134 F CA 0.602 58.536 58.000 -0.110 0.000 1.234 134 F CB -0.702 38.181 39.000 -0.195 0.000 1.002 134 F HN 0.182 nan 8.300 nan 0.000 0.472 135 Y N 0.103 120.394 120.300 -0.015 0.000 2.421 135 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 135 Y C 2.452 178.317 175.900 -0.059 0.000 1.136 135 Y CA 0.980 59.051 58.100 -0.049 0.000 1.255 135 Y CB -0.580 37.919 38.460 0.066 0.000 0.991 135 Y HN -0.048 nan 8.280 nan 0.000 0.552 136 R N 0.293 120.824 120.500 0.052 0.000 2.193 136 R HA -0.197 4.143 4.340 0.000 0.000 0.229 136 R C 1.924 178.140 176.300 -0.139 0.000 1.110 136 R CA 1.252 57.341 56.100 -0.020 0.000 0.988 136 R CB -0.292 29.997 30.300 -0.017 0.000 0.871 136 R HN 0.530 nan 8.270 nan 0.000 0.458 137 Q N -0.492 119.103 119.800 -0.341 0.000 2.226 137 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 137 Q C -0.201 175.414 176.000 -0.642 0.000 0.975 137 Q CA 0.905 56.348 55.803 -0.600 0.000 0.866 137 Q CB 0.058 28.168 28.738 -1.048 0.000 0.915 137 Q HN 0.183 nan 8.270 nan 0.000 0.440 138 F N -1.425 118.440 119.950 -0.141 0.000 2.397 138 F HA 0.174 4.701 4.527 0.000 0.000 0.331 138 F C 0.969 176.817 175.800 0.079 0.000 1.090 138 F CA -0.808 57.160 58.000 -0.053 0.000 1.065 138 F CB 0.922 39.828 39.000 -0.157 0.000 1.184 138 F HN -0.081 nan 8.300 nan 0.000 0.499 139 H N 1.542 120.678 119.070 0.110 0.000 2.448 139 H HA 0.341 4.897 4.556 0.000 0.000 0.292 139 H C -0.064 175.289 175.328 0.040 0.000 1.035 139 H CA 0.925 57.006 56.048 0.054 0.000 1.349 139 H CB 0.145 29.944 29.762 0.061 0.000 1.425 139 H HN 0.292 nan 8.280 nan 0.000 0.539 140 I N 0.370 121.041 120.570 0.168 0.000 2.918 140 I HA 0.203 4.373 4.170 0.000 0.000 0.301 140 I C -1.250 174.835 176.117 -0.055 0.000 1.312 140 I CA -0.890 60.428 61.300 0.031 0.000 1.007 140 I CB 3.243 41.229 38.000 -0.023 0.000 1.281 140 I HN -0.201 nan 8.210 nan 0.000 0.440 141 I N 4.687 125.207 120.570 -0.083 0.000 2.509 141 I HA 0.529 4.700 4.170 0.000 0.000 0.293 141 I C -0.505 175.542 176.117 -0.117 0.000 1.020 141 I CA -0.861 60.358 61.300 -0.134 0.000 1.088 141 I CB 1.967 39.907 38.000 -0.099 0.000 1.267 141 I HN 0.143 nan 8.210 nan 0.000 0.430 142 V N 4.837 124.673 119.914 -0.130 0.000 2.531 142 V HA 0.457 4.577 4.120 0.000 0.000 0.301 142 V C -0.172 175.875 176.094 -0.079 0.000 1.034 142 V CA -0.442 61.795 62.300 -0.106 0.000 0.865 142 V CB 1.995 33.743 31.823 -0.125 0.000 0.995 142 V HN 0.856 nan 8.190 nan 0.000 0.424 143 C N 2.805 122.071 119.300 -0.057 0.000 2.399 143 C HA 0.909 5.369 4.460 0.000 0.000 0.348 143 C C 0.999 175.974 174.990 -0.026 0.000 1.183 143 C CA -0.315 58.684 59.018 -0.031 0.000 2.023 143 C CB 1.338 29.071 27.740 -0.011 0.000 2.361 143 C HN 1.119 nan 8.230 nan 0.000 0.521 144 G N 1.569 110.364 108.800 -0.008 0.000 4.973 144 G HA2 0.415 4.375 3.960 0.000 0.000 0.211 144 G HA3 0.415 4.375 3.960 0.000 0.000 0.211 144 G C -0.511 174.397 174.900 0.014 0.000 0.784 144 G CA -0.185 44.913 45.100 -0.004 0.000 0.657 144 G HN 0.596 nan 8.290 nan 0.000 0.480 145 L N 0.384 121.621 121.223 0.023 0.000 2.475 145 L HA 0.372 4.712 4.340 0.000 0.000 0.253 145 L C 1.123 178.013 176.870 0.033 0.000 1.198 145 L CA -0.552 54.306 54.840 0.030 0.000 0.814 145 L CB 0.888 42.968 42.059 0.035 0.000 1.134 145 L HN 0.380 nan 8.230 nan 0.000 0.478 146 D N -1.628 118.788 120.400 0.028 0.000 2.469 146 D HA 0.049 4.689 4.640 0.000 0.000 0.213 146 D C 0.115 176.428 176.300 0.023 0.000 1.135 146 D CA 0.087 54.103 54.000 0.027 0.000 0.834 146 D CB 0.629 41.442 40.800 0.021 0.000 1.009 146 D HN 0.429 nan 8.370 nan 0.000 0.507 147 S N -0.747 114.962 115.700 0.014 0.000 2.627 147 S HA 0.507 4.977 4.470 0.000 0.000 0.283 147 S C 0.844 175.426 174.600 -0.031 0.000 1.127 147 S CA -0.833 57.363 58.200 -0.007 0.000 0.863 147 S CB 1.490 64.681 63.200 -0.016 0.000 1.121 147 S HN -0.043 nan 8.310 nan 0.000 0.479 148 I N 0.935 121.446 120.570 -0.098 0.000 2.333 148 I HA -0.028 4.142 4.170 0.000 0.000 0.246 148 I C 2.081 178.131 176.117 -0.111 0.000 1.106 148 I CA 0.643 61.815 61.300 -0.213 0.000 1.411 148 I CB -0.352 37.381 38.000 -0.446 0.000 1.082 148 I HN 0.645 nan 8.210 nan 0.000 0.420 149 I N 1.424 121.957 120.570 -0.062 0.000 2.151 149 I HA -0.364 3.806 4.170 0.000 0.000 0.243 149 I C 2.905 179.056 176.117 0.056 0.000 1.080 149 I CA 1.670 62.970 61.300 -0.000 0.000 1.339 149 I CB -0.581 37.423 38.000 0.007 0.000 1.039 149 I HN 0.225 nan 8.210 nan 0.000 0.409 150 A N 0.914 123.753 122.820 0.033 0.000 1.917 150 A HA -0.245 4.075 4.320 0.000 0.000 0.219 150 A C 2.383 180.033 177.584 0.110 0.000 1.182 150 A CA 1.776 53.847 52.037 0.057 0.000 0.633 150 A CB -0.640 18.371 19.000 0.018 0.000 0.819 150 A HN 0.385 nan 8.150 nan 0.000 0.448 151 R N -0.873 119.670 120.500 0.070 0.000 2.092 151 R HA -0.061 4.279 4.340 0.000 0.000 0.231 151 R C 2.449 178.800 176.300 0.084 0.000 1.119 151 R CA 1.327 57.473 56.100 0.076 0.000 0.970 151 R CB -0.279 30.066 30.300 0.076 0.000 0.864 151 R HN 0.534 nan 8.270 nan 0.000 0.440 152 R N -0.452 120.093 120.500 0.075 0.000 2.066 152 R HA -0.164 4.176 4.340 0.000 0.000 0.232 152 R C 1.984 178.341 176.300 0.096 0.000 1.131 152 R CA 1.570 57.708 56.100 0.064 0.000 0.955 152 R CB -0.404 29.921 30.300 0.042 0.000 0.851 152 R HN 0.313 nan 8.270 nan 0.000 0.432 153 W N 1.277 122.557 121.300 -0.034 0.000 2.355 153 W HA -0.145 4.515 4.660 0.000 0.000 0.309 153 W C 1.920 178.400 176.519 -0.066 0.000 1.206 153 W CA 0.992 58.316 57.345 -0.035 0.000 1.284 153 W CB -0.022 29.428 29.460 -0.016 0.000 1.145 153 W HN -0.053 nan 8.180 nan 0.000 0.502 154 I N 1.247 122.038 120.570 0.368 0.000 2.394 154 I HA -0.269 3.901 4.170 0.000 0.000 0.251 154 I C 2.007 178.089 176.117 -0.058 0.000 1.136 154 I CA 1.895 63.293 61.300 0.163 0.000 1.425 154 I CB -1.470 36.605 38.000 0.124 0.000 1.079 154 I HN 0.201 nan 8.210 nan 0.000 0.425 155 N N 1.070 119.754 118.700 -0.027 0.000 2.039 155 N HA -0.145 4.595 4.740 0.000 0.000 0.193 155 N C 2.025 177.464 175.510 -0.117 0.000 1.044 155 N CA 2.172 55.190 53.050 -0.053 0.000 0.847 155 N CB -0.643 37.839 38.487 -0.008 0.000 1.030 155 N HN 0.252 nan 8.380 nan 0.000 0.422 156 G N 0.347 109.049 108.800 -0.162 0.000 2.446 156 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 156 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 156 G C 1.503 176.224 174.900 -0.299 0.000 1.168 156 G CA 1.291 46.257 45.100 -0.224 0.000 0.771 156 G HN 0.420 nan 8.290 nan 0.000 0.551 157 M N 0.480 119.804 119.600 -0.460 0.000 2.088 157 M HA -0.028 4.452 4.480 0.000 0.000 0.256 157 M C 2.347 178.480 176.300 -0.279 0.000 1.071 157 M CA 1.485 56.491 55.300 -0.489 0.000 1.097 157 M CB -0.622 31.577 32.600 -0.670 0.000 1.315 157 M HN 0.173 nan 8.290 nan 0.000 0.406 158 L N -0.881 120.201 121.223 -0.235 0.000 2.191 158 L HA -0.179 4.161 4.340 0.000 0.000 0.212 158 L C 2.308 179.115 176.870 -0.105 0.000 1.103 158 L CA 0.902 55.654 54.840 -0.146 0.000 0.769 158 L CB -0.544 41.442 42.059 -0.121 0.000 0.908 158 L HN 0.402 nan 8.230 nan 0.000 0.438 159 I N -0.694 119.811 120.570 -0.109 0.000 2.233 159 I HA -0.240 3.930 4.170 0.000 0.000 0.243 159 I C 2.549 178.631 176.117 -0.058 0.000 1.093 159 I CA 1.361 62.620 61.300 -0.068 0.000 1.380 159 I CB -0.273 37.692 38.000 -0.058 0.000 1.067 159 I HN 0.289 nan 8.210 nan 0.000 0.413 160 S N 0.863 116.509 115.700 -0.091 0.000 2.584 160 S HA -0.048 4.422 4.470 0.000 0.000 0.240 160 S C 1.640 176.213 174.600 -0.045 0.000 0.975 160 S CA 0.733 58.892 58.200 -0.069 0.000 0.949 160 S CB -0.655 62.480 63.200 -0.109 0.000 0.761 160 S HN 0.432 nan 8.310 nan 0.000 0.536 161 L N 0.000 121.193 121.223 -0.051 0.000 2.477 161 L HA 0.372 4.712 4.340 0.000 0.000 0.220 161 L C 0.449 177.287 176.870 -0.053 0.000 1.106 161 L CA 0.011 54.829 54.840 -0.038 0.000 0.851 161 L CB -0.082 41.956 42.059 -0.035 0.000 0.994 161 L HN 0.279 nan 8.230 nan 0.000 0.462 162 L N 1.758 122.940 121.223 -0.068 0.000 2.360 162 L HA 0.093 4.433 4.340 0.000 0.000 0.276 162 L C -0.119 176.686 176.870 -0.108 0.000 1.121 162 L CA -0.198 54.557 54.840 -0.140 0.000 0.845 162 L CB 0.218 42.164 42.059 -0.189 0.000 1.143 162 L HN 0.258 nan 8.230 nan 0.000 0.452 163 N N 2.119 120.726 118.700 -0.156 0.000 2.372 163 N HA 0.303 5.043 4.740 0.000 0.000 0.285 163 N C -1.407 174.033 175.510 -0.116 0.000 1.008 163 N CA -0.624 52.394 53.050 -0.053 0.000 0.880 163 N CB 0.907 39.377 38.487 -0.027 0.000 1.239 163 N HN 0.234 nan 8.380 nan 0.000 0.484 164 Y N 0.546 120.835 120.300 -0.019 0.000 2.367 164 Y HA 0.230 4.780 4.550 0.000 0.000 0.342 164 Y C 0.309 176.200 175.900 -0.014 0.000 0.979 164 Y CA -0.666 57.424 58.100 -0.016 0.000 1.161 164 Y CB 1.175 39.625 38.460 -0.016 0.000 1.155 164 Y HN 0.452 nan 8.280 nan 0.000 0.503 165 E N 4.813 125.073 120.200 0.100 0.000 1.858 165 E HA -0.023 4.327 4.350 0.000 0.000 0.278 165 E C -0.627 176.015 176.600 0.070 0.000 1.172 165 E CA 0.208 56.644 56.400 0.060 0.000 1.127 165 E CB -0.713 29.002 29.700 0.025 0.000 1.084 165 E HN 0.654 nan 8.360 nan 0.000 0.455 166 D N 1.788 122.232 120.400 0.072 0.000 3.357 166 D HA -0.204 4.436 4.640 0.000 0.000 0.238 166 D C 1.066 177.400 176.300 0.057 0.000 1.126 166 D CA 1.016 55.045 54.000 0.048 0.000 0.984 166 D CB -1.018 39.800 40.800 0.030 0.000 0.925 166 D HN 0.694 nan 8.370 nan 0.000 0.414 167 G N -0.966 107.870 108.800 0.062 0.000 2.609 167 G HA2 -0.412 3.548 3.960 0.000 0.000 0.235 167 G HA3 -0.412 3.548 3.960 0.000 0.000 0.235 167 G C 0.608 175.600 174.900 0.153 0.000 1.177 167 G CA 0.475 45.605 45.100 0.050 0.000 0.707 167 G HN 0.717 nan 8.290 nan 0.000 0.513 168 V N 1.989 121.988 119.914 0.141 0.000 2.881 168 V HA 0.563 4.683 4.120 0.000 0.000 0.303 168 V C 0.493 176.691 176.094 0.174 0.000 1.070 168 V CA 0.109 62.489 62.300 0.134 0.000 1.074 168 V CB 1.642 33.502 31.823 0.062 0.000 1.012 168 V HN 0.665 nan 8.190 nan 0.000 0.482 169 L N 3.874 125.134 121.223 0.062 0.000 2.298 169 L HA 0.493 4.833 4.340 0.000 0.000 0.284 169 L C -0.157 176.611 176.870 -0.170 0.000 1.013 169 L CA -0.336 54.371 54.840 -0.222 0.000 0.824 169 L CB 1.099 42.898 42.059 -0.435 0.000 1.221 169 L HN 0.706 nan 8.230 nan 0.000 0.418 170 D N 7.390 127.688 120.400 -0.170 0.000 2.487 170 D HA 0.032 4.672 4.640 0.000 0.000 0.243 170 D C -1.683 174.542 176.300 -0.125 0.000 1.154 170 D CA -1.130 52.802 54.000 -0.114 0.000 0.876 170 D CB 1.578 42.319 40.800 -0.099 0.000 1.161 170 D HN 0.474 nan 8.370 nan 0.000 0.478 171 P HA -0.168 nan 4.420 nan 0.000 0.215 171 P C 0.998 178.247 177.300 -0.085 0.000 1.157 171 P CA 1.158 64.212 63.100 -0.078 0.000 0.868 171 P CB -0.112 31.558 31.700 -0.051 0.000 0.788 172 S N -1.113 114.539 115.700 -0.080 0.000 2.803 172 S HA 0.030 4.500 4.470 0.000 0.000 0.226 172 S C 1.782 176.325 174.600 -0.095 0.000 0.962 172 S CA 0.491 58.639 58.200 -0.087 0.000 0.968 172 S CB -1.187 61.965 63.200 -0.080 0.000 0.786 172 S HN 0.148 nan 8.310 nan 0.000 0.527 173 S N 0.361 115.997 115.700 -0.107 0.000 2.511 173 S HA 0.368 4.838 4.470 0.000 0.000 0.214 173 S C 0.415 174.949 174.600 -0.110 0.000 0.997 173 S CA -0.656 57.475 58.200 -0.114 0.000 0.908 173 S CB -0.309 62.797 63.200 -0.157 0.000 0.803 173 S HN 0.620 nan 8.310 nan 0.000 0.504 174 I N 2.384 122.892 120.570 -0.104 0.000 2.365 174 I HA 0.355 4.525 4.170 0.000 0.000 0.291 174 I C -0.899 175.178 176.117 -0.067 0.000 1.004 174 I CA -0.708 60.540 61.300 -0.087 0.000 1.311 174 I CB 1.716 39.667 38.000 -0.081 0.000 1.401 174 I HN -0.111 nan 8.210 nan 0.000 0.491 175 V N 7.818 127.701 119.914 -0.051 0.000 2.326 175 V HA 0.284 4.404 4.120 0.000 0.000 0.281 175 V C -2.219 173.857 176.094 -0.029 0.000 1.015 175 V CA -1.846 60.437 62.300 -0.028 0.000 0.823 175 V CB 1.266 33.087 31.823 -0.003 0.000 1.009 175 V HN 0.594 nan 8.190 nan 0.000 0.436 176 P HA 0.094 nan 4.420 nan 0.000 0.265 176 P C -0.746 176.532 177.300 -0.038 0.000 1.187 176 P CA -0.083 62.998 63.100 -0.032 0.000 0.766 176 P CB 0.500 32.183 31.700 -0.028 0.000 0.820 177 L N 4.908 126.106 121.223 -0.042 0.000 2.401 177 L HA 0.434 4.774 4.340 0.000 0.000 0.263 177 L C -1.036 175.804 176.870 -0.052 0.000 1.004 177 L CA -0.181 54.630 54.840 -0.048 0.000 0.881 177 L CB 0.203 42.236 42.059 -0.044 0.000 1.219 177 L HN 0.214 nan 8.230 nan 0.000 0.441 178 I N 4.450 124.981 120.570 -0.064 0.000 2.312 178 I HA 0.297 4.467 4.170 0.000 0.000 0.291 178 I C -0.265 175.808 176.117 -0.073 0.000 1.031 178 I CA -0.085 61.170 61.300 -0.075 0.000 1.293 178 I CB 0.988 38.938 38.000 -0.083 0.000 1.403 178 I HN 0.576 nan 8.210 nan 0.000 0.484 179 D N 5.956 126.310 120.400 -0.076 0.000 2.502 179 D HA 0.429 5.069 4.640 0.000 0.000 0.249 179 D C -0.496 175.750 176.300 -0.089 0.000 1.092 179 D CA -0.286 53.678 54.000 -0.061 0.000 0.839 179 D CB 2.332 43.119 40.800 -0.021 0.000 1.264 179 D HN 0.639 nan 8.370 nan 0.000 0.511 180 G N 1.253 110.010 108.800 -0.072 0.000 2.417 180 G HA2 0.652 4.612 3.960 0.000 0.000 0.334 180 G HA3 0.652 4.612 3.960 0.000 0.000 0.334 180 G C -0.435 174.438 174.900 -0.045 0.000 1.150 180 G CA -0.704 44.344 45.100 -0.086 0.000 0.923 180 G HN 0.474 nan 8.290 nan 0.000 0.485 181 G N -1.151 107.621 108.800 -0.047 0.000 2.667 181 G HA2 0.616 4.576 3.960 0.000 0.000 0.298 181 G HA3 0.616 4.576 3.960 0.000 0.000 0.298 181 G C -1.255 173.646 174.900 0.002 0.000 1.377 181 G CA -0.317 44.784 45.100 0.003 0.000 0.964 181 G HN 0.718 nan 8.290 nan 0.000 0.493 182 T N -0.280 114.288 114.554 0.022 0.000 2.894 182 T HA 0.694 5.044 4.350 0.000 0.000 0.309 182 T C -1.713 173.003 174.700 0.028 0.000 1.208 182 T CA -0.479 61.634 62.100 0.021 0.000 1.016 182 T CB 2.035 70.900 68.868 -0.006 0.000 1.192 182 T HN 0.668 nan 8.240 nan 0.000 0.491 183 E N 1.558 121.771 120.200 0.023 0.000 2.846 183 E HA 0.431 4.781 4.350 0.000 0.000 0.363 183 E C 0.237 176.822 176.600 -0.024 0.000 0.933 183 E CA 0.393 56.797 56.400 0.007 0.000 0.766 183 E CB 0.074 29.800 29.700 0.043 0.000 1.404 183 E HN 1.107 nan 8.360 nan 0.000 0.408 184 G N 3.352 112.081 108.800 -0.119 0.000 2.561 184 G HA2 -0.370 3.590 3.960 0.000 0.000 0.289 184 G HA3 -0.370 3.590 3.960 0.000 0.000 0.289 184 G C 0.258 174.935 174.900 -0.371 0.000 1.169 184 G CA 0.518 45.449 45.100 -0.282 0.000 0.980 184 G HN 0.513 nan 8.290 nan 0.000 0.550 185 F N 2.393 122.401 119.950 0.096 0.000 2.695 185 F HA 0.361 4.888 4.527 0.000 0.000 0.303 185 F C 1.450 177.362 175.800 0.188 0.000 1.091 185 F CA 0.267 58.349 58.000 0.137 0.000 1.300 185 F CB 0.461 39.519 39.000 0.096 0.000 1.071 185 F HN 0.041 nan 8.300 nan 0.000 0.578 186 K N 0.400 120.953 120.400 0.256 0.000 2.110 186 K HA 0.699 5.019 4.320 0.000 0.000 0.263 186 K C 0.113 176.849 176.600 0.228 0.000 0.975 186 K CA -0.522 55.907 56.287 0.237 0.000 0.895 186 K CB 1.717 34.311 32.500 0.157 0.000 1.060 186 K HN 0.111 nan 8.250 nan 0.000 0.448 187 G N 0.999 109.957 108.800 0.262 0.000 2.623 187 G HA2 0.392 4.352 3.960 0.000 0.000 0.290 187 G HA3 0.392 4.352 3.960 0.000 0.000 0.290 187 G C -1.919 173.050 174.900 0.114 0.000 1.437 187 G CA -0.774 44.418 45.100 0.154 0.000 0.798 187 G HN 0.753 nan 8.290 nan 0.000 0.488 188 N N -0.806 117.887 118.700 -0.011 0.000 2.555 188 N HA 0.601 5.341 4.740 0.000 0.000 0.265 188 N C -0.731 174.626 175.510 -0.255 0.000 1.135 188 N CA -0.337 52.629 53.050 -0.142 0.000 0.925 188 N CB 1.984 40.363 38.487 -0.180 0.000 1.662 188 N HN 0.976 nan 8.380 nan 0.000 0.489 189 A N 0.915 123.522 122.820 -0.355 0.000 2.309 189 A HA 1.017 5.337 4.320 0.000 0.000 0.317 189 A C -0.797 176.496 177.584 -0.485 0.000 1.134 189 A CA -0.244 51.602 52.037 -0.319 0.000 0.866 189 A CB 1.402 20.264 19.000 -0.230 0.000 1.329 189 A HN 1.369 nan 8.150 nan 0.000 0.477 190 A N -0.743 121.884 122.820 -0.323 0.000 2.560 190 A HA 0.548 4.868 4.320 0.000 0.000 0.300 190 A C -1.641 175.853 177.584 -0.150 0.000 1.062 190 A CA -0.273 51.591 52.037 -0.288 0.000 0.767 190 A CB 0.743 19.582 19.000 -0.269 0.000 1.288 190 A HN 1.392 nan 8.150 nan 0.000 0.396 191 V N 3.899 123.745 119.914 -0.112 0.000 2.304 191 V HA 0.393 4.513 4.120 0.000 0.000 0.278 191 V C -0.187 175.880 176.094 -0.045 0.000 1.018 191 V CA -0.101 62.156 62.300 -0.072 0.000 0.814 191 V CB 0.828 32.613 31.823 -0.062 0.000 1.021 191 V HN 0.700 nan 8.190 nan 0.000 0.440 192 I N 5.550 126.099 120.570 -0.035 0.000 2.385 192 I HA 0.408 4.578 4.170 0.000 0.000 0.294 192 I C -0.258 175.846 176.117 -0.022 0.000 0.988 192 I CA -0.449 60.840 61.300 -0.018 0.000 1.265 192 I CB 1.696 39.690 38.000 -0.010 0.000 1.388 192 I HN 0.383 nan 8.210 nan 0.000 0.480 193 L N 8.287 129.501 121.223 -0.015 0.000 2.502 193 L HA 0.313 4.653 4.340 0.000 0.000 0.247 193 L C -2.120 174.739 176.870 -0.018 0.000 1.180 193 L CA -1.728 53.100 54.840 -0.020 0.000 0.956 193 L CB 0.875 42.925 42.059 -0.015 0.000 1.282 193 L HN 0.346 nan 8.230 nan 0.000 0.470 194 P HA -0.139 nan 4.420 nan 0.000 0.243 194 P C 0.913 178.198 177.300 -0.024 0.000 1.107 194 P CA 1.458 64.543 63.100 -0.024 0.000 0.848 194 P CB 0.353 32.028 31.700 -0.042 0.000 0.771 195 G N 2.925 111.730 108.800 0.008 0.000 2.176 195 G HA2 -0.298 3.662 3.960 0.000 0.000 0.232 195 G HA3 -0.298 3.662 3.960 0.000 0.000 0.232 195 G C 0.356 175.278 174.900 0.036 0.000 0.986 195 G CA 0.350 45.474 45.100 0.039 0.000 0.643 195 G HN 0.549 nan 8.290 nan 0.000 0.522 196 M N -0.558 119.053 119.600 0.018 0.000 2.114 196 M HA 0.327 4.807 4.480 0.000 0.000 0.325 196 M C 0.461 176.775 176.300 0.024 0.000 0.946 196 M CA 1.068 56.380 55.300 0.020 0.000 1.137 196 M CB 1.208 33.811 32.600 0.004 0.000 2.041 196 M HN 0.101 nan 8.290 nan 0.000 0.692 197 T N 0.339 114.905 114.554 0.020 0.000 2.888 197 T HA 0.722 5.072 4.350 0.000 0.000 0.288 197 T C -0.873 173.845 174.700 0.031 0.000 1.063 197 T CA -0.488 61.626 62.100 0.023 0.000 1.010 197 T CB 1.767 70.642 68.868 0.012 0.000 1.214 197 T HN 0.191 nan 8.240 nan 0.000 0.533 198 A N 0.896 123.739 122.820 0.038 0.000 2.488 198 A HA 0.441 4.761 4.320 0.000 0.000 0.249 198 A C 0.932 178.544 177.584 0.047 0.000 1.083 198 A CA -0.524 51.543 52.037 0.050 0.000 0.768 198 A CB -0.962 18.076 19.000 0.064 0.000 1.017 198 A HN 1.067 nan 8.150 nan 0.000 0.496 199 C N 2.500 121.828 119.300 0.047 0.000 2.345 199 C HA 0.570 5.030 4.460 0.000 0.000 0.369 199 C C 1.847 176.877 174.990 0.066 0.000 1.273 199 C CA -0.821 58.222 59.018 0.041 0.000 2.310 199 C CB -0.057 27.698 27.740 0.025 0.000 2.219 199 C HN 0.785 nan 8.230 nan 0.000 0.587 200 I N 0.850 121.462 120.570 0.070 0.000 2.236 200 I HA -0.178 3.992 4.170 0.000 0.000 0.249 200 I C 2.534 178.722 176.117 0.119 0.000 1.102 200 I CA 2.037 63.405 61.300 0.113 0.000 1.365 200 I CB -1.212 36.848 38.000 0.100 0.000 1.051 200 I HN 0.849 nan 8.210 nan 0.000 0.420 201 E N 0.418 120.663 120.200 0.076 0.000 2.031 201 E HA -0.171 4.179 4.350 0.000 0.000 0.193 201 E C 2.398 179.046 176.600 0.081 0.000 0.994 201 E CA 1.467 57.907 56.400 0.068 0.000 0.800 201 E CB -0.289 29.433 29.700 0.036 0.000 0.752 201 E HN 0.465 nan 8.360 nan 0.000 0.447 202 C N -0.017 119.327 119.300 0.074 0.000 2.376 202 C HA -0.193 4.267 4.460 0.000 0.000 0.275 202 C C 2.443 177.487 174.990 0.090 0.000 1.200 202 C CA 1.853 60.916 59.018 0.076 0.000 1.756 202 C CB -1.581 26.200 27.740 0.070 0.000 2.050 202 C HN 0.610 nan 8.230 nan 0.000 0.460 203 T N -1.187 113.433 114.554 0.109 0.000 3.244 203 T HA 0.198 4.548 4.350 0.000 0.000 0.254 203 T C 1.162 175.960 174.700 0.165 0.000 1.024 203 T CA -0.007 62.164 62.100 0.118 0.000 0.920 203 T CB -0.341 68.596 68.868 0.115 0.000 1.042 203 T HN 0.317 nan 8.240 nan 0.000 0.572 204 L N 1.935 123.268 121.223 0.182 0.000 2.081 204 L HA -0.077 4.263 4.340 0.000 0.000 0.212 204 L C 2.061 179.106 176.870 0.292 0.000 1.080 204 L CA 1.825 56.816 54.840 0.253 0.000 0.754 204 L CB -0.449 41.699 42.059 0.147 0.000 0.893 204 L HN 0.353 nan 8.230 nan 0.000 0.433 205 E N -0.649 119.656 120.200 0.176 0.000 2.485 205 E HA -0.069 4.281 4.350 0.000 0.000 0.194 205 E C 1.629 178.304 176.600 0.125 0.000 1.098 205 E CA 0.042 56.530 56.400 0.147 0.000 0.878 205 E CB -0.158 29.597 29.700 0.091 0.000 0.939 205 E HN 0.560 nan 8.360 nan 0.000 0.503 206 L N 0.214 121.502 121.223 0.108 0.000 2.591 206 L HA 0.074 4.414 4.340 0.000 0.000 0.228 206 L C 0.172 177.004 176.870 -0.063 0.000 1.133 206 L CA 0.015 54.851 54.840 -0.007 0.000 0.880 206 L CB -0.033 41.979 42.059 -0.077 0.000 1.033 206 L HN 0.109 nan 8.230 nan 0.000 0.450 207 Y N 0.318 120.663 120.300 0.076 0.000 2.301 207 Y HA 0.295 4.845 4.550 0.000 0.000 0.325 207 Y C -1.701 174.232 175.900 0.055 0.000 1.203 207 Y CA -2.585 55.559 58.100 0.072 0.000 1.255 207 Y CB -0.035 38.463 38.460 0.064 0.000 1.232 207 Y HN -0.121 nan 8.280 nan 0.000 0.501 208 P HA 0.156 nan 4.420 nan 0.000 0.271 208 P C -2.429 174.936 177.300 0.108 0.000 1.216 208 P CA -0.941 62.231 63.100 0.119 0.000 0.776 208 P CB 0.047 31.807 31.700 0.100 0.000 0.881 209 P HA 0.029 nan 4.420 nan 0.000 0.268 209 P C -0.648 176.670 177.300 0.031 0.000 1.208 209 P CA -0.111 63.017 63.100 0.046 0.000 0.777 209 P CB 0.309 32.025 31.700 0.026 0.000 0.875 210 Q N 0.078 119.887 119.800 0.015 0.000 2.230 210 Q HA 0.491 4.831 4.340 0.000 0.000 0.253 210 Q C -1.156 174.818 176.000 -0.044 0.000 0.919 210 Q CA -1.045 54.757 55.803 -0.002 0.000 0.908 210 Q CB 0.951 29.691 28.738 0.004 0.000 1.245 210 Q HN 0.086 nan 8.270 nan 0.000 0.437 211 V N 3.249 123.115 119.914 -0.080 0.000 2.385 211 V HA 0.250 4.370 4.120 0.000 0.000 0.269 211 V C -0.789 175.132 176.094 -0.288 0.000 1.043 211 V CA -0.547 61.633 62.300 -0.199 0.000 0.906 211 V CB 0.159 31.835 31.823 -0.243 0.000 0.995 211 V HN 0.774 nan 8.190 nan 0.000 0.467 212 N N 4.009 122.532 118.700 -0.295 0.000 2.346 212 N HA 0.595 5.335 4.740 0.000 0.000 0.289 212 N C -1.106 174.259 175.510 -0.241 0.000 1.027 212 N CA -0.537 52.398 53.050 -0.192 0.000 0.864 212 N CB 1.560 40.030 38.487 -0.029 0.000 1.370 212 N HN 0.458 nan 8.380 nan 0.000 0.481 213 F N 1.569 121.526 119.950 0.012 0.000 2.434 213 F HA 0.358 4.885 4.527 0.000 0.000 0.358 213 F C -1.683 174.082 175.800 -0.059 0.000 1.136 213 F CA -2.371 55.608 58.000 -0.036 0.000 1.157 213 F CB -0.292 38.673 39.000 -0.057 0.000 1.167 213 F HN 0.253 nan 8.300 nan 0.000 0.539 214 P HA -0.156 nan 4.420 nan 0.000 0.265 214 P C 0.924 178.245 177.300 0.034 0.000 1.167 214 P CA 0.141 63.263 63.100 0.035 0.000 0.760 214 P CB 0.559 32.264 31.700 0.007 0.000 0.783 215 M N 4.191 123.813 119.600 0.037 0.000 2.374 215 M HA -0.060 4.420 4.480 0.000 0.000 0.264 215 M C 1.393 177.704 176.300 0.017 0.000 1.067 215 M CA 1.424 56.745 55.300 0.036 0.000 1.103 215 M CB -0.838 31.787 32.600 0.042 0.000 1.402 215 M HN 0.358 nan 8.290 nan 0.000 0.444 216 A N -0.944 121.880 122.820 0.006 0.000 2.281 216 A HA 0.200 4.520 4.320 0.000 0.000 0.231 216 A C 1.324 178.891 177.584 -0.028 0.000 1.317 216 A CA 0.964 53.000 52.037 -0.002 0.000 0.959 216 A CB -1.223 17.780 19.000 0.004 0.000 0.900 216 A HN 0.651 nan 8.150 nan 0.000 0.497 217 T N -5.342 109.177 114.554 -0.058 0.000 3.123 217 T HA 0.218 4.568 4.350 0.000 0.000 0.266 217 T C 1.332 175.929 174.700 -0.171 0.000 0.873 217 T CA 0.439 62.467 62.100 -0.121 0.000 0.854 217 T CB -0.565 68.195 68.868 -0.180 0.000 1.254 217 T HN 0.178 nan 8.240 nan 0.000 0.570 218 I N 1.595 122.099 120.570 -0.110 0.000 2.585 218 I HA 0.318 4.488 4.170 0.000 0.000 0.254 218 I C 2.688 178.787 176.117 -0.030 0.000 1.129 218 I CA 1.121 62.380 61.300 -0.069 0.000 1.455 218 I CB -0.055 37.952 38.000 0.011 0.000 1.111 218 I HN 0.376 nan 8.210 nan 0.000 0.433 219 A N -0.165 122.661 122.820 0.009 0.000 2.303 219 A HA 0.123 4.443 4.320 0.000 0.000 0.217 219 A C 1.930 179.472 177.584 -0.069 0.000 1.205 219 A CA 0.792 52.847 52.037 0.031 0.000 0.875 219 A CB -0.088 18.997 19.000 0.143 0.000 0.910 219 A HN 0.431 nan 8.150 nan 0.000 0.501 220 S N -0.094 115.554 115.700 -0.088 0.000 3.386 220 S HA 0.276 4.746 4.470 0.000 0.000 0.181 220 S C 0.798 175.340 174.600 -0.097 0.000 0.763 220 S CA 0.295 58.458 58.200 -0.062 0.000 0.847 220 S CB -0.644 62.545 63.200 -0.018 0.000 0.980 220 S HN 0.432 nan 8.310 nan 0.000 0.676 221 M N 2.786 122.339 119.600 -0.078 0.000 2.495 221 M HA 0.539 5.019 4.480 0.000 0.000 0.346 221 M C -3.032 173.220 176.300 -0.080 0.000 1.251 221 M CA -1.713 53.554 55.300 -0.055 0.000 1.249 221 M CB 0.964 33.561 32.600 -0.006 0.000 1.229 221 M HN 0.081 nan 8.290 nan 0.000 0.450 222 P HA 0.406 nan 4.420 nan 0.000 0.296 222 P C -0.714 176.614 177.300 0.047 0.000 1.306 222 P CA -0.375 62.674 63.100 -0.085 0.000 0.818 222 P CB 1.816 33.301 31.700 -0.359 0.000 0.969 223 R N 3.068 123.710 120.500 0.237 0.000 2.171 223 R HA 0.296 4.636 4.340 0.000 0.000 0.171 223 R C 1.043 177.314 176.300 -0.049 0.000 1.662 223 R CA -0.089 56.067 56.100 0.093 0.000 1.323 223 R CB -1.095 29.274 30.300 0.115 0.000 1.180 223 R HN 0.299 nan 8.270 nan 0.000 0.474 224 L N 2.504 123.558 121.223 -0.280 0.000 2.503 224 L HA 0.032 4.372 4.340 0.000 0.000 0.287 224 L C -1.391 175.348 176.870 -0.219 0.000 1.252 224 L CA -1.061 53.585 54.840 -0.323 0.000 0.835 224 L CB -0.142 41.594 42.059 -0.539 0.000 1.099 224 L HN 0.007 nan 8.230 nan 0.000 0.516 225 P HA -0.068 nan 4.420 nan 0.000 0.225 225 P C 0.908 178.165 177.300 -0.072 0.000 1.156 225 P CA 0.746 63.811 63.100 -0.057 0.000 0.787 225 P CB 0.308 32.002 31.700 -0.010 0.000 0.802 226 E N -1.209 118.916 120.200 -0.125 0.000 2.051 226 E HA -0.198 4.152 4.350 0.000 0.000 0.192 226 E C 1.817 178.304 176.600 -0.188 0.000 0.991 226 E CA 1.177 57.492 56.400 -0.141 0.000 0.799 226 E CB -0.839 28.801 29.700 -0.100 0.000 0.748 226 E HN 0.501 nan 8.360 nan 0.000 0.449 227 H N -1.101 117.830 119.070 -0.231 0.000 2.426 227 H HA -0.155 4.401 4.556 0.000 0.000 0.298 227 H C 1.893 177.119 175.328 -0.170 0.000 1.107 227 H CA 0.859 56.757 56.048 -0.250 0.000 1.298 227 H CB -0.107 29.583 29.762 -0.121 0.000 1.377 227 H HN 0.260 nan 8.280 nan 0.000 0.519 228 C N 0.244 119.542 119.300 -0.003 0.000 2.457 228 C HA -0.059 4.401 4.460 0.000 0.000 0.278 228 C C 2.705 177.727 174.990 0.054 0.000 1.309 228 C CA 0.375 59.391 59.018 -0.005 0.000 1.735 228 C CB -0.663 27.067 27.740 -0.017 0.000 1.992 228 C HN 0.487 nan 8.230 nan 0.000 0.493 229 I N 0.917 121.493 120.570 0.010 0.000 2.233 229 I HA -0.136 4.034 4.170 0.000 0.000 0.243 229 I C 2.594 178.716 176.117 0.008 0.000 1.093 229 I CA 1.443 62.757 61.300 0.023 0.000 1.380 229 I CB -0.596 37.403 38.000 -0.002 0.000 1.067 229 I HN 0.222 nan 8.210 nan 0.000 0.413 230 E N 0.667 120.818 120.200 -0.081 0.000 2.273 230 E HA -0.290 4.060 4.350 0.000 0.000 0.198 230 E C 1.904 178.506 176.600 0.003 0.000 1.002 230 E CA 1.443 57.778 56.400 -0.109 0.000 0.828 230 E CB -0.273 29.237 29.700 -0.317 0.000 0.747 230 E HN 0.531 nan 8.360 nan 0.000 0.491 231 Y N -0.258 120.003 120.300 -0.065 0.000 2.109 231 Y HA -0.122 4.428 4.550 0.000 0.000 0.281 231 Y C 2.047 177.974 175.900 0.046 0.000 1.113 231 Y CA 1.727 59.815 58.100 -0.021 0.000 1.098 231 Y CB -0.635 37.798 38.460 -0.045 0.000 0.996 231 Y HN -0.080 nan 8.280 nan 0.000 0.485 232 V N 2.194 122.162 119.914 0.089 0.000 2.660 232 V HA -0.313 3.807 4.120 0.000 0.000 0.257 232 V C 2.458 178.653 176.094 0.169 0.000 1.088 232 V CA 2.351 64.692 62.300 0.068 0.000 1.106 232 V CB -0.936 30.945 31.823 0.097 0.000 0.686 232 V HN 0.470 nan 8.190 nan 0.000 0.481 233 R N -0.354 120.198 120.500 0.086 0.000 2.128 233 R HA 0.091 4.432 4.340 0.000 0.000 0.211 233 R C 2.142 178.449 176.300 0.013 0.000 1.067 233 R CA 1.129 57.266 56.100 0.061 0.000 1.010 233 R CB -0.022 30.273 30.300 -0.009 0.000 0.922 233 R HN 0.512 nan 8.270 nan 0.000 0.457 234 M N -0.096 119.493 119.600 -0.018 0.000 2.534 234 M HA 0.095 4.575 4.480 0.000 0.000 0.263 234 M C 0.596 176.870 176.300 -0.042 0.000 1.152 234 M CA 0.572 55.858 55.300 -0.023 0.000 1.145 234 M CB 0.584 33.177 32.600 -0.013 0.000 1.333 234 M HN 0.139 nan 8.290 nan 0.000 0.477 235 L N -0.677 120.451 121.223 -0.159 0.000 2.614 235 L HA 0.141 4.481 4.340 0.000 0.000 0.185 235 L C 2.138 178.875 176.870 -0.222 0.000 1.098 235 L CA 0.897 55.597 54.840 -0.234 0.000 0.852 235 L CB -1.446 40.362 42.059 -0.419 0.000 1.213 235 L HN 0.328 nan 8.230 nan 0.000 0.491 236 Q N -0.553 119.009 119.800 -0.397 0.000 2.124 236 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 236 Q C 2.150 178.278 176.000 0.213 0.000 0.977 236 Q CA 1.679 57.427 55.803 -0.091 0.000 0.850 236 Q CB -0.008 28.699 28.738 -0.052 0.000 0.901 236 Q HN 0.510 nan 8.270 nan 0.000 0.429 237 W N 1.127 122.492 121.300 0.108 0.000 2.378 237 W HA -0.065 4.595 4.660 0.000 0.000 0.313 237 W C -1.262 175.231 176.519 -0.043 0.000 1.197 237 W CA 1.225 58.607 57.345 0.062 0.000 1.304 237 W CB -1.364 28.124 29.460 0.046 0.000 1.148 237 W HN 0.139 nan 8.180 nan 0.000 0.494 238 P HA -0.185 nan 4.420 nan 0.000 0.210 238 P C 0.878 178.205 177.300 0.045 0.000 1.189 238 P CA 2.354 65.561 63.100 0.178 0.000 0.920 238 P CB -0.410 31.366 31.700 0.127 0.000 0.782 239 K N -0.156 120.264 120.400 0.034 0.000 3.354 239 K HA -0.112 4.208 4.320 0.000 0.000 0.295 239 K C 0.699 177.298 176.600 -0.002 0.000 0.831 239 K CA 0.813 57.108 56.287 0.013 0.000 1.056 239 K CB -1.151 31.361 32.500 0.021 0.000 1.090 239 K HN 0.066 nan 8.250 nan 0.000 0.410 240 E N -1.063 119.105 120.200 -0.052 0.000 2.267 240 E HA -0.018 4.332 4.350 0.000 0.000 0.186 240 E C -0.871 175.578 176.600 -0.251 0.000 0.954 240 E CA -0.088 56.258 56.400 -0.091 0.000 1.414 240 E CB -0.023 29.682 29.700 0.009 0.000 2.698 240 E HN 0.182 nan 8.360 nan 0.000 0.927 241 Q N 0.607 120.202 119.800 -0.341 0.000 2.410 241 Q HA -0.181 4.159 4.340 0.000 0.000 0.369 241 Q C -1.877 173.726 176.000 -0.662 0.000 1.342 241 Q CA 1.123 56.645 55.803 -0.468 0.000 1.133 241 Q CB -1.058 27.543 28.738 -0.228 0.000 1.288 241 Q HN 0.373 nan 8.270 nan 0.000 0.320 242 P HA -0.179 nan 4.420 nan 0.000 0.217 242 P C 0.317 177.100 177.300 -0.863 0.000 1.162 242 P CA 1.480 63.761 63.100 -1.365 0.000 0.901 242 P CB 0.080 30.206 31.700 -2.622 0.000 0.793 243 F N -0.713 118.720 119.950 -0.861 0.000 2.366 243 F HA 0.550 5.077 4.527 0.000 0.000 0.328 243 F C 0.965 176.619 175.800 -0.244 0.000 1.180 243 F CA -0.775 56.978 58.000 -0.411 0.000 1.232 243 F CB -0.134 38.725 39.000 -0.235 0.000 1.513 243 F HN -0.056 nan 8.300 nan 0.000 0.540 244 G N 1.273 109.998 108.800 -0.124 0.000 2.977 244 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 244 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 244 G C -0.154 174.704 174.900 -0.070 0.000 1.088 244 G CA -0.712 44.345 45.100 -0.072 0.000 0.845 244 G HN 0.622 nan 8.290 nan 0.000 0.565 245 E N 1.043 121.202 120.200 -0.068 0.000 2.468 245 E HA 0.353 4.703 4.350 0.000 0.000 0.263 245 E C 1.835 178.431 176.600 -0.007 0.000 1.192 245 E CA 1.381 57.752 56.400 -0.049 0.000 1.016 245 E CB 0.005 29.683 29.700 -0.038 0.000 0.980 245 E HN 2.272 nan 8.360 nan 0.000 0.467 246 G N 1.243 110.051 108.800 0.013 0.000 2.779 246 G HA2 -0.346 3.614 3.960 0.000 0.000 0.230 246 G HA3 -0.346 3.614 3.960 0.000 0.000 0.230 246 G C 0.261 175.203 174.900 0.069 0.000 1.243 246 G CA 0.255 45.376 45.100 0.035 0.000 0.769 246 G HN 0.615 nan 8.290 nan 0.000 0.516 247 V N 5.264 125.227 119.914 0.081 0.000 2.475 247 V HA 0.295 4.415 4.120 0.000 0.000 0.292 247 V C -0.499 175.741 176.094 0.244 0.000 1.003 247 V CA 0.068 62.450 62.300 0.138 0.000 1.120 247 V CB 0.518 32.430 31.823 0.149 0.000 0.937 247 V HN 0.546 nan 8.190 nan 0.000 0.476 248 P HA 0.227 nan 4.420 nan 0.000 0.278 248 P C -0.542 176.792 177.300 0.057 0.000 1.258 248 P CA -0.811 62.377 63.100 0.147 0.000 0.811 248 P CB 1.195 32.911 31.700 0.027 0.000 1.063 249 L N 1.493 122.431 121.223 -0.475 0.000 2.410 249 L HA 0.194 4.534 4.340 0.000 0.000 0.273 249 L C -0.205 176.464 176.870 -0.336 0.000 1.144 249 L CA 0.371 54.584 54.840 -1.044 0.000 0.863 249 L CB -0.878 40.171 42.059 -1.684 0.000 1.140 249 L HN 0.255 nan 8.230 nan 0.000 0.463 250 D N 3.367 123.784 120.400 0.029 0.000 2.428 250 D HA 0.339 4.979 4.640 0.000 0.000 0.221 250 D C 1.368 177.596 176.300 -0.120 0.000 1.123 250 D CA 0.441 54.391 54.000 -0.083 0.000 0.869 250 D CB 1.203 41.870 40.800 -0.222 0.000 1.032 250 D HN 0.750 nan 8.370 nan 0.000 0.506 251 G N 3.152 111.874 108.800 -0.131 0.000 2.517 251 G HA2 -0.269 3.691 3.960 0.000 0.000 0.222 251 G HA3 -0.269 3.691 3.960 0.000 0.000 0.222 251 G C 0.995 175.842 174.900 -0.088 0.000 1.109 251 G CA 0.564 45.598 45.100 -0.110 0.000 0.746 251 G HN 0.554 nan 8.290 nan 0.000 0.576 252 D N -0.156 120.188 120.400 -0.093 0.000 2.363 252 D HA 0.042 4.682 4.640 0.000 0.000 0.214 252 D C -0.231 176.016 176.300 -0.089 0.000 1.093 252 D CA -0.134 53.821 54.000 -0.075 0.000 0.837 252 D CB 0.425 41.186 40.800 -0.064 0.000 0.948 252 D HN 0.159 nan 8.370 nan 0.000 0.507 253 D N 1.226 121.539 120.400 -0.146 0.000 2.339 253 D HA 0.085 4.725 4.640 0.000 0.000 0.241 253 D C -1.638 174.636 176.300 -0.043 0.000 1.183 253 D CA -2.029 51.847 54.000 -0.206 0.000 0.859 253 D CB 2.327 42.747 40.800 -0.634 0.000 1.067 253 D HN -0.119 nan 8.370 nan 0.000 0.484 254 P HA -0.131 nan 4.420 nan 0.000 0.216 254 P C 0.820 178.260 177.300 0.233 0.000 1.153 254 P CA 1.129 64.322 63.100 0.154 0.000 0.858 254 P CB 0.361 32.135 31.700 0.123 0.000 0.789 255 E N -2.214 118.102 120.200 0.194 0.000 2.347 255 E HA -0.156 4.194 4.350 0.000 0.000 0.196 255 E C 1.823 178.701 176.600 0.463 0.000 1.008 255 E CA 0.529 57.129 56.400 0.333 0.000 0.852 255 E CB -0.272 29.628 29.700 0.334 0.000 0.783 255 E HN 0.540 nan 8.360 nan 0.000 0.505 256 H N -0.306 118.827 119.070 0.106 0.000 2.370 256 H HA 0.061 4.617 4.556 0.000 0.000 0.304 256 H C 2.197 177.724 175.328 0.331 0.000 1.055 256 H CA 0.480 56.617 56.048 0.148 0.000 1.373 256 H CB 0.352 30.067 29.762 -0.077 0.000 1.423 256 H HN 0.086 nan 8.280 nan 0.000 0.533 257 I N 0.969 121.731 120.570 0.319 0.000 2.286 257 I HA -0.264 3.906 4.170 0.000 0.000 0.248 257 I C 2.561 178.884 176.117 0.344 0.000 1.115 257 I CA 1.075 62.489 61.300 0.191 0.000 1.392 257 I CB -0.059 37.920 38.000 -0.034 0.000 1.065 257 I HN 0.223 nan 8.210 nan 0.000 0.418 258 Q N 0.213 120.308 119.800 0.492 0.000 2.119 258 Q HA -0.255 4.085 4.340 0.000 0.000 0.201 258 Q C 1.891 178.222 176.000 0.552 0.000 0.972 258 Q CA 1.786 57.939 55.803 0.583 0.000 0.847 258 Q CB -0.433 28.599 28.738 0.490 0.000 0.903 258 Q HN 0.577 nan 8.270 nan 0.000 0.433 259 W N -0.168 121.382 121.300 0.415 0.000 2.418 259 W HA -0.008 4.652 4.660 0.000 0.000 0.292 259 W C 1.367 178.077 176.519 0.319 0.000 1.213 259 W CA 1.218 58.785 57.345 0.369 0.000 1.283 259 W CB -0.011 29.746 29.460 0.494 0.000 1.119 259 W HN 0.145 nan 8.180 nan 0.000 0.542 260 I N -0.421 120.451 120.570 0.503 0.000 2.286 260 I HA -0.243 3.927 4.170 0.000 0.000 0.245 260 I C 2.321 178.523 176.117 0.142 0.000 1.104 260 I CA 0.942 62.405 61.300 0.272 0.000 1.397 260 I CB -0.889 37.302 38.000 0.318 0.000 1.072 260 I HN -0.045 nan 8.210 nan 0.000 0.417 261 F N 2.269 122.264 119.950 0.076 0.000 2.026 261 F HA -0.330 4.197 4.527 0.000 0.000 0.296 261 F C 2.692 178.498 175.800 0.010 0.000 1.133 261 F CA 2.237 60.277 58.000 0.067 0.000 1.188 261 F CB -0.842 38.274 39.000 0.194 0.000 0.968 261 F HN -0.003 nan 8.300 nan 0.000 0.476 262 Q N 0.837 120.565 119.800 -0.121 0.000 2.118 262 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 262 Q C 2.043 177.846 176.000 -0.328 0.000 0.998 262 Q CA 2.316 57.947 55.803 -0.287 0.000 0.872 262 Q CB -0.329 28.325 28.738 -0.141 0.000 0.925 262 Q HN 0.255 nan 8.270 nan 0.000 0.414 263 K N -0.605 119.559 120.400 -0.393 0.000 2.155 263 K HA 0.077 4.397 4.320 0.000 0.000 0.203 263 K C 2.224 178.710 176.600 -0.191 0.000 1.052 263 K CA 1.052 57.108 56.287 -0.384 0.000 0.948 263 K CB -0.276 31.805 32.500 -0.699 0.000 0.728 263 K HN 0.116 nan 8.250 nan 0.000 0.448 264 S N 1.563 117.178 115.700 -0.141 0.000 2.447 264 S HA 0.018 4.488 4.470 0.000 0.000 0.233 264 S C 1.947 176.495 174.600 -0.087 0.000 1.006 264 S CA 0.517 58.688 58.200 -0.048 0.000 0.957 264 S CB -0.085 63.129 63.200 0.022 0.000 0.773 264 S HN 0.177 nan 8.310 nan 0.000 0.507 265 L N 1.188 122.292 121.223 -0.198 0.000 1.988 265 L HA -0.155 4.185 4.340 0.000 0.000 0.207 265 L C 2.528 179.334 176.870 -0.107 0.000 1.071 265 L CA 1.465 56.186 54.840 -0.199 0.000 0.744 265 L CB -0.574 41.294 42.059 -0.319 0.000 0.893 265 L HN 0.339 nan 8.230 nan 0.000 0.433 266 E N -0.314 119.819 120.200 -0.111 0.000 2.023 266 E HA -0.300 4.050 4.350 0.000 0.000 0.196 266 E C 2.172 178.772 176.600 -0.001 0.000 1.003 266 E CA 1.321 57.683 56.400 -0.063 0.000 0.809 266 E CB -0.200 29.454 29.700 -0.076 0.000 0.755 266 E HN 0.151 nan 8.360 nan 0.000 0.449 267 R N 0.917 121.430 120.500 0.022 0.000 2.249 267 R HA -0.081 4.259 4.340 0.000 0.000 0.230 267 R C 1.592 177.980 176.300 0.147 0.000 1.121 267 R CA 1.382 57.535 56.100 0.089 0.000 0.997 267 R CB -0.380 29.950 30.300 0.050 0.000 0.867 267 R HN 0.197 nan 8.270 nan 0.000 0.465 268 A N -1.689 121.175 122.820 0.074 0.000 2.147 268 A HA 0.113 4.433 4.320 0.000 0.000 0.211 268 A C 1.976 179.621 177.584 0.100 0.000 1.160 268 A CA 0.815 52.900 52.037 0.080 0.000 0.781 268 A CB -0.175 18.837 19.000 0.020 0.000 0.842 268 A HN 0.349 nan 8.150 nan 0.000 0.475 269 S N -0.513 115.221 115.700 0.057 0.000 2.441 269 S HA -0.072 4.398 4.470 0.000 0.000 0.224 269 S C 1.833 176.409 174.600 -0.041 0.000 1.043 269 S CA 0.756 58.960 58.200 0.006 0.000 0.948 269 S CB -0.268 62.915 63.200 -0.029 0.000 0.810 269 S HN 0.638 nan 8.310 nan 0.000 0.504 270 Q N -0.653 119.105 119.800 -0.071 0.000 2.443 270 Q HA -0.100 4.240 4.340 0.000 0.000 0.213 270 Q C 0.295 175.896 176.000 -0.666 0.000 0.982 270 Q CA 1.299 56.904 55.803 -0.330 0.000 0.894 270 Q CB -0.169 28.337 28.738 -0.387 0.000 0.947 270 Q HN 0.730 nan 8.270 nan 0.000 0.480 271 Y N -0.509 119.760 120.300 -0.052 0.000 2.588 271 Y HA 0.223 4.773 4.550 0.000 0.000 0.247 271 Y C -0.387 175.496 175.900 -0.027 0.000 1.157 271 Y CA -0.712 57.363 58.100 -0.041 0.000 1.215 271 Y CB 0.002 38.434 38.460 -0.048 0.000 1.245 271 Y HN 0.107 nan 8.280 nan 0.000 0.534 272 N N 1.133 119.866 118.700 0.054 0.000 2.714 272 N HA -0.214 4.526 4.740 0.000 0.000 0.253 272 N C -0.844 174.695 175.510 0.049 0.000 1.024 272 N CA 0.172 53.241 53.050 0.031 0.000 0.726 272 N CB -1.536 36.956 38.487 0.009 0.000 0.908 272 N HN 0.326 nan 8.380 nan 0.000 0.542 273 I N 0.574 121.180 120.570 0.059 0.000 2.460 273 I HA 0.404 4.574 4.170 0.000 0.000 0.298 273 I C 0.600 176.733 176.117 0.027 0.000 0.989 273 I CA -0.676 60.650 61.300 0.043 0.000 1.173 273 I CB 1.489 39.516 38.000 0.044 0.000 1.338 273 I HN 0.071 nan 8.210 nan 0.000 0.456 274 R N 3.009 123.522 120.500 0.021 0.000 2.778 274 R HA 0.669 5.009 4.340 0.000 0.000 0.277 274 R C 0.082 176.396 176.300 0.024 0.000 0.977 274 R CA -0.752 55.361 56.100 0.022 0.000 0.950 274 R CB 1.770 32.083 30.300 0.022 0.000 1.165 274 R HN 0.940 nan 8.270 nan 0.000 0.474 275 G N 0.447 109.269 108.800 0.037 0.000 2.237 275 G HA2 -0.176 3.784 3.960 0.000 0.000 0.153 275 G HA3 -0.176 3.784 3.960 0.000 0.000 0.153 275 G C -0.662 174.276 174.900 0.063 0.000 1.039 275 G CA -0.627 44.500 45.100 0.045 0.000 0.719 275 G HN 0.343 nan 8.290 nan 0.000 0.491 276 V N 1.431 121.398 119.914 0.088 0.000 2.294 276 V HA 0.737 4.857 4.120 0.000 0.000 0.272 276 V C 0.556 176.825 176.094 0.291 0.000 1.027 276 V CA 0.401 62.784 62.300 0.137 0.000 0.823 276 V CB 1.228 33.100 31.823 0.081 0.000 1.030 276 V HN 0.525 nan 8.190 nan 0.000 0.457 277 T N 2.601 117.327 114.554 0.287 0.000 2.924 277 T HA 0.384 4.734 4.350 0.000 0.000 0.291 277 T C 0.588 175.349 174.700 0.102 0.000 1.045 277 T CA -0.295 61.994 62.100 0.314 0.000 1.015 277 T CB 1.340 70.297 68.868 0.148 0.000 1.103 277 T HN 0.499 nan 8.240 nan 0.000 0.496 278 Y N 2.630 122.622 120.300 -0.513 0.000 2.151 278 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 278 Y C 2.619 178.367 175.900 -0.254 0.000 1.166 278 Y CA 2.391 60.052 58.100 -0.732 0.000 1.163 278 Y CB -0.024 37.930 38.460 -0.843 0.000 0.974 278 Y HN 0.680 nan 8.280 nan 0.000 0.511 279 R N -0.050 120.426 120.500 -0.041 0.000 2.091 279 R HA -0.186 4.154 4.340 0.000 0.000 0.238 279 R C 2.104 178.369 176.300 -0.058 0.000 1.136 279 R CA 1.809 57.893 56.100 -0.027 0.000 0.959 279 R CB -0.868 29.446 30.300 0.023 0.000 0.856 279 R HN 0.461 nan 8.270 nan 0.000 0.437 280 L N 0.010 121.217 121.223 -0.026 0.000 2.072 280 L HA -0.045 4.295 4.340 0.000 0.000 0.205 280 L C 1.783 178.633 176.870 -0.033 0.000 1.079 280 L CA 2.080 56.916 54.840 -0.007 0.000 0.752 280 L CB -0.771 41.309 42.059 0.034 0.000 0.906 280 L HN 0.243 nan 8.230 nan 0.000 0.436 281 T N -0.453 114.068 114.554 -0.055 0.000 2.652 281 T HA -0.262 4.088 4.350 0.000 0.000 0.267 281 T C 1.785 176.407 174.700 -0.131 0.000 1.039 281 T CA 2.019 64.082 62.100 -0.063 0.000 1.153 281 T CB -0.295 68.545 68.868 -0.048 0.000 0.863 281 T HN 0.491 nan 8.240 nan 0.000 0.428 282 Q N 0.387 120.042 119.800 -0.241 0.000 2.084 282 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 282 Q C 2.779 178.717 176.000 -0.102 0.000 0.978 282 Q CA 1.325 57.006 55.803 -0.204 0.000 0.844 282 Q CB -0.564 28.026 28.738 -0.247 0.000 0.898 282 Q HN 0.613 nan 8.270 nan 0.000 0.426 283 G N 0.795 109.551 108.800 -0.074 0.000 2.480 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 283 G C 1.551 176.445 174.900 -0.010 0.000 1.200 283 G CA 1.159 46.242 45.100 -0.028 0.000 0.782 283 G HN 0.219 nan 8.290 nan 0.000 0.554 284 V N 0.508 120.416 119.914 -0.009 0.000 2.255 284 V HA -0.211 3.909 4.120 0.000 0.000 0.247 284 V C 3.055 179.144 176.094 -0.008 0.000 1.051 284 V CA 1.718 64.021 62.300 0.004 0.000 1.018 284 V CB -0.791 31.017 31.823 -0.026 0.000 0.641 284 V HN 0.231 nan 8.190 nan 0.000 0.445 285 V N -0.312 119.581 119.914 -0.036 0.000 2.380 285 V HA -0.271 3.849 4.120 0.000 0.000 0.251 285 V C 2.145 178.211 176.094 -0.047 0.000 1.063 285 V CA 2.170 64.440 62.300 -0.050 0.000 1.055 285 V CB -0.639 31.142 31.823 -0.071 0.000 0.657 285 V HN 0.581 nan 8.190 nan 0.000 0.455 286 K N -1.061 119.315 120.400 -0.039 0.000 2.358 286 K HA 0.224 4.544 4.320 0.000 0.000 0.200 286 K C 0.039 176.635 176.600 -0.008 0.000 1.030 286 K CA -0.346 55.922 56.287 -0.031 0.000 1.097 286 K CB 0.552 33.029 32.500 -0.039 0.000 0.862 286 K HN 0.154 nan 8.250 nan 0.000 0.534 287 R N 0.872 121.379 120.500 0.011 0.000 3.336 287 R HA -0.171 4.170 4.340 0.000 0.000 0.260 287 R C -0.515 175.798 176.300 0.021 0.000 1.032 287 R CA 0.532 56.652 56.100 0.033 0.000 0.693 287 R CB -3.052 27.270 30.300 0.037 0.000 1.134 287 R HN 0.321 nan 8.270 nan 0.000 0.433 288 I N 1.367 121.944 120.570 0.011 0.000 2.598 288 I HA 0.025 4.195 4.170 0.000 0.000 0.284 288 I C 1.439 177.561 176.117 0.009 0.000 1.140 288 I CA 0.418 61.721 61.300 0.004 0.000 1.420 288 I CB 0.358 38.354 38.000 -0.007 0.000 1.387 288 I HN 0.098 nan 8.210 nan 0.000 0.553 289 I N 8.709 129.282 120.570 0.005 0.000 2.307 289 I HA 0.250 4.420 4.170 0.000 0.000 0.289 289 I C -1.849 174.256 176.117 -0.020 0.000 1.021 289 I CA -1.772 59.528 61.300 0.001 0.000 1.224 289 I CB 0.938 38.944 38.000 0.009 0.000 1.376 289 I HN 0.342 nan 8.210 nan 0.000 0.470 290 P HA 0.109 nan 4.420 nan 0.000 0.264 290 P C -0.792 176.444 177.300 -0.107 0.000 1.179 290 P CA 0.108 63.167 63.100 -0.069 0.000 0.763 290 P CB 0.604 32.252 31.700 -0.085 0.000 0.806 291 A N 1.811 124.567 122.820 -0.108 0.000 2.587 291 A HA 0.772 5.092 4.320 0.000 0.000 0.293 291 A C -0.964 176.553 177.584 -0.112 0.000 1.087 291 A CA -0.498 51.471 52.037 -0.113 0.000 0.692 291 A CB 1.618 20.585 19.000 -0.055 0.000 1.291 291 A HN 0.429 nan 8.150 nan 0.000 0.407 292 V N -2.180 117.671 119.914 -0.105 0.000 3.120 292 V HA 0.789 4.909 4.120 0.000 0.000 0.303 292 V C 0.902 176.987 176.094 -0.016 0.000 1.238 292 V CA -0.146 62.125 62.300 -0.049 0.000 1.008 292 V CB 0.775 32.575 31.823 -0.037 0.000 1.064 292 V HN 2.112 nan 8.190 nan 0.000 0.434 293 A N 2.267 125.088 122.820 0.000 0.000 1.869 293 A HA -0.167 4.153 4.320 0.000 0.000 0.218 293 A C 2.454 180.024 177.584 -0.023 0.000 1.203 293 A CA 3.549 55.577 52.037 -0.015 0.000 0.638 293 A CB -1.301 17.680 19.000 -0.031 0.000 0.831 293 A HN 2.013 nan 8.150 nan 0.000 0.450 294 S N -0.684 115.023 115.700 0.011 0.000 2.380 294 S HA -0.283 4.188 4.470 0.000 0.000 0.229 294 S C 1.872 176.471 174.600 -0.002 0.000 1.050 294 S CA 2.464 60.678 58.200 0.024 0.000 1.100 294 S CB -1.721 61.548 63.200 0.116 0.000 0.984 294 S HN 0.565 nan 8.310 nan 0.000 0.434 295 T N 2.987 117.573 114.554 0.052 0.000 2.684 295 T HA -0.085 4.265 4.350 0.000 0.000 0.267 295 T C 1.865 176.510 174.700 -0.091 0.000 1.036 295 T CA 1.500 63.603 62.100 0.005 0.000 1.148 295 T CB -0.694 68.220 68.868 0.077 0.000 0.863 295 T HN 0.457 nan 8.240 nan 0.000 0.436 296 N N 1.406 120.071 118.700 -0.059 0.000 2.149 296 N HA -0.060 4.680 4.740 0.000 0.000 0.188 296 N C 2.161 177.617 175.510 -0.090 0.000 1.019 296 N CA 1.322 54.334 53.050 -0.063 0.000 0.857 296 N CB -0.421 38.048 38.487 -0.030 0.000 0.997 296 N HN 0.436 nan 8.380 nan 0.000 0.426 297 A N 0.935 123.694 122.820 -0.101 0.000 1.933 297 A HA -0.068 4.252 4.320 0.000 0.000 0.218 297 A C 2.541 180.025 177.584 -0.167 0.000 1.175 297 A CA 1.125 53.086 52.037 -0.127 0.000 0.628 297 A CB -0.616 18.300 19.000 -0.141 0.000 0.814 297 A HN 0.095 nan 8.150 nan 0.000 0.444 298 V N 0.575 120.349 119.914 -0.233 0.000 2.216 298 V HA -0.244 3.876 4.120 0.000 0.000 0.243 298 V C 2.426 178.336 176.094 -0.306 0.000 1.044 298 V CA 1.823 63.910 62.300 -0.356 0.000 0.995 298 V CB -0.737 30.649 31.823 -0.727 0.000 0.633 298 V HN 0.492 nan 8.190 nan 0.000 0.446 299 I N 0.837 121.232 120.570 -0.291 0.000 2.151 299 I HA -0.278 3.892 4.170 0.000 0.000 0.243 299 I C 2.720 178.744 176.117 -0.155 0.000 1.080 299 I CA 2.130 63.305 61.300 -0.207 0.000 1.339 299 I CB -1.775 36.133 38.000 -0.153 0.000 1.039 299 I HN 0.343 nan 8.210 nan 0.000 0.409 300 A N 0.685 123.427 122.820 -0.130 0.000 1.940 300 A HA -0.139 4.181 4.320 0.000 0.000 0.219 300 A C 2.548 180.073 177.584 -0.099 0.000 1.176 300 A CA 2.079 54.058 52.037 -0.096 0.000 0.631 300 A CB -0.732 18.227 19.000 -0.068 0.000 0.814 300 A HN 0.443 nan 8.150 nan 0.000 0.446 301 A N -0.660 122.088 122.820 -0.120 0.000 1.930 301 A HA 0.097 4.417 4.320 0.000 0.000 0.217 301 A C 2.213 179.730 177.584 -0.113 0.000 1.175 301 A CA 1.584 53.553 52.037 -0.114 0.000 0.627 301 A CB -0.777 18.145 19.000 -0.131 0.000 0.815 301 A HN 0.341 nan 8.150 nan 0.000 0.443 302 V N -0.494 119.342 119.914 -0.130 0.000 2.216 302 V HA -0.337 3.783 4.120 0.000 0.000 0.243 302 V C 2.669 178.702 176.094 -0.102 0.000 1.044 302 V CA 2.105 64.332 62.300 -0.122 0.000 0.995 302 V CB -1.394 30.344 31.823 -0.142 0.000 0.633 302 V HN 0.694 nan 8.190 nan 0.000 0.446 303 C N 0.602 119.837 119.300 -0.108 0.000 2.385 303 C HA -0.234 4.226 4.460 0.000 0.000 0.275 303 C C 3.137 178.080 174.990 -0.078 0.000 1.207 303 C CA 1.015 59.975 59.018 -0.097 0.000 1.760 303 C CB -1.603 26.077 27.740 -0.100 0.000 2.051 303 C HN 0.676 nan 8.230 nan 0.000 0.467 304 A N -0.094 122.682 122.820 -0.074 0.000 1.917 304 A HA -0.229 4.091 4.320 0.000 0.000 0.219 304 A C 2.176 179.760 177.584 -0.001 0.000 1.182 304 A CA 2.669 54.673 52.037 -0.055 0.000 0.633 304 A CB -1.140 17.832 19.000 -0.047 0.000 0.819 304 A HN 0.601 nan 8.150 nan 0.000 0.448 305 T N -0.279 114.265 114.554 -0.018 0.000 2.821 305 T HA -0.094 4.256 4.350 0.000 0.000 0.267 305 T C 1.844 176.598 174.700 0.089 0.000 1.046 305 T CA 1.401 63.512 62.100 0.018 0.000 1.139 305 T CB -0.200 68.629 68.868 -0.064 0.000 0.871 305 T HN 0.465 nan 8.240 nan 0.000 0.454 306 E N 0.879 121.092 120.200 0.022 0.000 2.051 306 E HA -0.075 4.276 4.350 0.000 0.000 0.192 306 E C 2.519 179.146 176.600 0.044 0.000 0.991 306 E CA 0.719 57.132 56.400 0.021 0.000 0.799 306 E CB -0.766 28.915 29.700 -0.032 0.000 0.748 306 E HN 0.305 nan 8.360 nan 0.000 0.449 307 V N 1.384 121.303 119.914 0.009 0.000 2.282 307 V HA -0.269 3.851 4.120 0.000 0.000 0.249 307 V C 2.218 178.393 176.094 0.135 0.000 1.057 307 V CA 2.032 64.311 62.300 -0.035 0.000 1.032 307 V CB -0.644 31.048 31.823 -0.219 0.000 0.645 307 V HN 0.158 nan 8.190 nan 0.000 0.447 308 F N 0.908 120.935 119.950 0.129 0.000 2.134 308 F HA -0.160 4.367 4.527 0.000 0.000 0.299 308 F C 2.390 178.309 175.800 0.197 0.000 1.097 308 F CA 1.840 60.036 58.000 0.326 0.000 1.264 308 F CB -0.254 38.889 39.000 0.237 0.000 1.001 308 F HN 0.012 nan 8.300 nan 0.000 0.479 309 K N 0.327 120.844 120.400 0.194 0.000 2.026 309 K HA -0.134 4.186 4.320 0.000 0.000 0.208 309 K C 2.064 178.652 176.600 -0.020 0.000 1.048 309 K CA 1.912 58.247 56.287 0.080 0.000 0.929 309 K CB -0.420 32.166 32.500 0.145 0.000 0.713 309 K HN 0.337 nan 8.250 nan 0.000 0.439 310 I N 0.678 121.250 120.570 0.002 0.000 2.700 310 I HA -0.222 3.948 4.170 0.000 0.000 0.261 310 I C 2.027 178.132 176.117 -0.020 0.000 1.219 310 I CA 0.773 62.055 61.300 -0.029 0.000 1.463 310 I CB -0.140 37.851 38.000 -0.014 0.000 1.092 310 I HN 0.161 nan 8.210 nan 0.000 0.452 311 A N -0.106 122.716 122.820 0.004 0.000 2.192 311 A HA 0.035 4.355 4.320 0.000 0.000 0.208 311 A C 2.024 179.557 177.584 -0.085 0.000 1.220 311 A CA 0.816 52.875 52.037 0.037 0.000 0.900 311 A CB -0.217 18.924 19.000 0.236 0.000 0.937 311 A HN 0.392 nan 8.150 nan 0.000 0.487 312 T N -5.214 109.201 114.554 -0.233 0.000 2.971 312 T HA 0.191 4.541 4.350 0.000 0.000 0.252 312 T C 0.728 175.405 174.700 -0.038 0.000 1.022 312 T CA 0.928 62.877 62.100 -0.252 0.000 0.980 312 T CB -0.065 68.427 68.868 -0.627 0.000 1.044 312 T HN 0.483 nan 8.240 nan 0.000 0.501 313 S N 0.720 116.388 115.700 -0.055 0.000 3.587 313 S HA -0.214 4.256 4.470 0.000 0.000 0.337 313 S C 1.339 176.032 174.600 0.155 0.000 1.119 313 S CA 0.483 58.703 58.200 0.033 0.000 0.976 313 S CB -1.826 61.407 63.200 0.055 0.000 0.922 313 S HN 1.040 nan 8.310 nan 0.000 0.503 314 A N -1.298 121.530 122.820 0.013 0.000 2.067 314 A HA 0.405 4.726 4.320 0.000 0.000 0.217 314 A C 0.480 177.684 177.584 -0.634 0.000 1.156 314 A CA 1.093 52.937 52.037 -0.322 0.000 0.683 314 A CB 0.078 19.078 19.000 -0.001 0.000 0.808 314 A HN 0.648 nan 8.150 nan 0.000 0.455 315 Y N -2.405 117.917 120.300 0.035 0.000 2.689 315 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 315 Y C -0.712 175.253 175.900 0.110 0.000 1.190 315 Y CA -1.492 56.656 58.100 0.080 0.000 1.063 315 Y CB 0.997 39.498 38.460 0.069 0.000 1.294 315 Y HN -0.014 nan 8.280 nan 0.000 0.466 316 I N 2.266 123.026 120.570 0.317 0.000 2.396 316 I HA 0.316 4.486 4.170 0.000 0.000 0.289 316 I C -2.534 173.679 176.117 0.160 0.000 1.056 316 I CA -2.223 59.219 61.300 0.237 0.000 1.365 316 I CB -0.213 37.916 38.000 0.214 0.000 1.407 316 I HN 0.183 nan 8.210 nan 0.000 0.509 317 P HA 0.023 nan 4.420 nan 0.000 0.260 317 P C -0.240 177.081 177.300 0.035 0.000 1.185 317 P CA -0.378 62.752 63.100 0.050 0.000 0.763 317 P CB 0.314 32.024 31.700 0.016 0.000 0.776 318 L N 3.316 124.544 121.223 0.009 0.000 2.581 318 L HA -0.063 4.277 4.340 0.000 0.000 0.299 318 L C 0.396 177.250 176.870 -0.027 0.000 1.261 318 L CA 0.907 55.735 54.840 -0.019 0.000 0.866 318 L CB -0.191 41.834 42.059 -0.057 0.000 1.113 318 L HN 0.306 nan 8.230 nan 0.000 0.514 319 N N 3.268 121.948 118.700 -0.033 0.000 2.968 319 N HA 0.038 4.778 4.740 0.000 0.000 0.271 319 N C 0.441 175.903 175.510 -0.080 0.000 1.174 319 N CA 0.741 53.771 53.050 -0.034 0.000 1.096 319 N CB -0.573 37.909 38.487 -0.008 0.000 1.403 319 N HN 0.874 nan 8.380 nan 0.000 0.522 320 N N -0.289 118.363 118.700 -0.079 0.000 2.758 320 N HA -0.301 4.439 4.740 0.000 0.000 0.245 320 N C -0.760 174.676 175.510 -0.125 0.000 1.059 320 N CA 1.600 54.596 53.050 -0.091 0.000 0.900 320 N CB -1.504 36.955 38.487 -0.046 0.000 1.145 320 N HN 0.519 nan 8.380 nan 0.000 0.590 321 Y N -1.064 119.001 120.300 -0.393 0.000 2.521 321 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 321 Y C -1.736 173.920 175.900 -0.408 0.000 1.121 321 Y CA -1.298 56.500 58.100 -0.502 0.000 1.037 321 Y CB 1.367 39.242 38.460 -0.973 0.000 1.330 321 Y HN 0.276 nan 8.280 nan 0.000 0.452 322 L N 5.539 126.562 121.223 -0.332 0.000 2.588 322 L HA 0.776 5.116 4.340 0.000 0.000 0.263 322 L C -2.156 174.687 176.870 -0.045 0.000 0.935 322 L CA -0.853 53.920 54.840 -0.112 0.000 0.891 322 L CB 1.517 43.487 42.059 -0.148 0.000 1.318 322 L HN 0.332 nan 8.230 nan 0.000 0.409 323 V N 4.369 124.380 119.914 0.162 0.000 2.667 323 V HA 0.638 4.758 4.120 0.000 0.000 0.308 323 V C -0.839 175.358 176.094 0.171 0.000 1.048 323 V CA -0.552 61.874 62.300 0.210 0.000 0.928 323 V CB 1.797 33.816 31.823 0.326 0.000 1.004 323 V HN 0.733 nan 8.190 nan 0.000 0.444 324 F N 2.973 122.940 119.950 0.028 0.000 2.569 324 F HA 0.616 5.143 4.527 0.000 0.000 0.312 324 F C -0.576 175.279 175.800 0.091 0.000 1.109 324 F CA -0.309 57.705 58.000 0.023 0.000 0.919 324 F CB 1.781 40.782 39.000 0.002 0.000 1.211 324 F HN 0.582 nan 8.300 nan 0.000 0.446 325 N N 4.059 122.409 118.700 -0.583 0.000 2.260 325 N HA 0.223 4.963 4.740 0.000 0.000 0.293 325 N C -0.926 174.250 175.510 -0.556 0.000 1.058 325 N CA -0.517 52.353 53.050 -0.299 0.000 0.824 325 N CB 1.633 40.109 38.487 -0.019 0.000 1.551 325 N HN 0.701 nan 8.380 nan 0.000 0.475 326 D N 1.771 122.040 120.400 -0.219 0.000 2.449 326 D HA 0.014 4.654 4.640 0.000 0.000 0.210 326 D C 1.984 178.170 176.300 -0.190 0.000 1.094 326 D CA 0.473 54.369 54.000 -0.174 0.000 0.846 326 D CB 0.630 41.495 40.800 0.109 0.000 1.003 326 D HN 0.422 nan 8.370 nan 0.000 0.504 327 V N -1.138 118.712 119.914 -0.106 0.000 2.332 327 V HA -0.085 4.035 4.120 0.000 0.000 0.248 327 V C 0.656 176.681 176.094 -0.116 0.000 1.055 327 V CA 1.366 63.596 62.300 -0.117 0.000 1.038 327 V CB -0.230 31.592 31.823 -0.002 0.000 0.651 327 V HN -0.045 nan 8.190 nan 0.000 0.450 328 D N 0.493 120.836 120.400 -0.094 0.000 2.446 328 D HA 0.489 5.129 4.640 0.000 0.000 0.251 328 D C 0.788 177.037 176.300 -0.084 0.000 1.137 328 D CA 1.016 54.965 54.000 -0.084 0.000 0.890 328 D CB 1.061 41.815 40.800 -0.077 0.000 1.071 328 D HN 0.572 nan 8.370 nan 0.000 0.528 329 G N 2.407 111.159 108.800 -0.080 0.000 2.574 329 G HA2 -0.280 3.680 3.960 0.000 0.000 0.286 329 G HA3 -0.280 3.680 3.960 0.000 0.000 0.286 329 G C -0.623 174.232 174.900 -0.076 0.000 1.212 329 G CA -0.126 44.938 45.100 -0.060 0.000 0.979 329 G HN 0.452 nan 8.290 nan 0.000 0.557 330 L N -0.780 120.414 121.223 -0.049 0.000 2.446 330 L HA 0.646 4.986 4.340 0.000 0.000 0.268 330 L C -0.660 176.195 176.870 -0.026 0.000 0.975 330 L CA -0.531 54.249 54.840 -0.100 0.000 0.848 330 L CB 1.649 43.708 42.059 -0.001 0.000 1.225 330 L HN 0.710 nan 8.230 nan 0.000 0.410 331 Y N 2.252 122.375 120.300 -0.296 0.000 2.429 331 Y HA 0.824 5.374 4.550 0.000 0.000 0.342 331 Y C -0.154 175.670 175.900 -0.126 0.000 1.004 331 Y CA -0.869 57.136 58.100 -0.157 0.000 1.075 331 Y CB 2.157 40.547 38.460 -0.116 0.000 1.214 331 Y HN 0.668 nan 8.280 nan 0.000 0.455 332 T N 3.124 117.255 114.554 -0.705 0.000 2.993 332 T HA 0.423 4.773 4.350 0.000 0.000 0.312 332 T C -2.163 172.199 174.700 -0.563 0.000 1.115 332 T CA -0.658 61.158 62.100 -0.474 0.000 1.027 332 T CB 1.115 69.943 68.868 -0.066 0.000 1.116 332 T HN 0.578 nan 8.240 nan 0.000 0.464 333 Y N 2.024 122.054 120.300 -0.451 0.000 2.338 333 Y HA 0.631 5.181 4.550 0.000 0.000 0.333 333 Y C -0.646 175.295 175.900 0.067 0.000 0.968 333 Y CA -0.641 57.355 58.100 -0.174 0.000 1.123 333 Y CB 2.007 40.430 38.460 -0.062 0.000 1.165 333 Y HN 0.928 nan 8.280 nan 0.000 0.452 334 T N 7.837 122.146 114.554 -0.408 0.000 2.867 334 T HA 0.687 5.037 4.350 0.000 0.000 0.282 334 T C -1.363 173.055 174.700 -0.470 0.000 1.000 334 T CA -0.233 61.668 62.100 -0.333 0.000 1.042 334 T CB 0.678 69.449 68.868 -0.162 0.000 0.973 334 T HN 0.515 nan 8.240 nan 0.000 0.465 335 F N -0.286 119.439 119.950 -0.376 0.000 2.744 335 F HA 0.596 5.123 4.527 0.000 0.000 0.311 335 F C -1.263 174.485 175.800 -0.087 0.000 1.144 335 F CA -1.264 56.563 58.000 -0.288 0.000 0.938 335 F CB 1.288 40.047 39.000 -0.402 0.000 1.292 335 F HN 0.489 nan 8.300 nan 0.000 0.444 336 E N 2.151 122.479 120.200 0.214 0.000 2.200 336 E HA 0.660 5.010 4.350 0.000 0.000 0.283 336 E C -0.766 176.019 176.600 0.308 0.000 1.015 336 E CA -0.802 55.664 56.400 0.109 0.000 0.819 336 E CB 1.455 31.218 29.700 0.103 0.000 1.081 336 E HN 0.972 nan 8.360 nan 0.000 0.397 337 A N 4.639 127.536 122.820 0.130 0.000 2.316 337 A HA 0.235 4.555 4.320 0.000 0.000 0.284 337 A C -0.063 177.614 177.584 0.155 0.000 1.115 337 A CA -0.559 51.639 52.037 0.267 0.000 0.812 337 A CB 0.758 19.835 19.000 0.129 0.000 1.064 337 A HN 0.679 nan 8.150 nan 0.000 0.489 338 E N 0.942 121.226 120.200 0.141 0.000 2.316 338 E HA 0.067 4.417 4.350 0.000 0.000 0.275 338 E C -0.079 176.566 176.600 0.076 0.000 1.029 338 E CA -0.168 56.286 56.400 0.091 0.000 0.871 338 E CB 0.808 30.551 29.700 0.072 0.000 1.022 338 E HN 0.564 nan 8.360 nan 0.000 0.418 339 R N 4.193 124.731 120.500 0.064 0.000 2.351 339 R HA 0.033 4.373 4.340 0.000 0.000 0.321 339 R C -0.313 176.020 176.300 0.054 0.000 1.182 339 R CA -0.246 55.888 56.100 0.057 0.000 1.011 339 R CB -0.032 30.298 30.300 0.051 0.000 1.048 339 R HN 0.227 nan 8.270 nan 0.000 0.490 340 K N 3.545 123.979 120.400 0.056 0.000 2.405 340 K HA -0.108 4.212 4.320 0.000 0.000 0.276 340 K C 0.507 177.137 176.600 0.050 0.000 1.099 340 K CA 0.467 56.786 56.287 0.053 0.000 1.120 340 K CB 0.483 33.018 32.500 0.058 0.000 0.877 340 K HN 0.628 nan 8.250 nan 0.000 0.472 341 E N 1.739 121.966 120.200 0.045 0.000 2.338 341 E HA -0.177 4.173 4.350 0.000 0.000 0.197 341 E C -0.024 176.601 176.600 0.042 0.000 1.007 341 E CA 0.780 57.205 56.400 0.041 0.000 0.849 341 E CB -0.151 29.571 29.700 0.036 0.000 0.774 341 E HN 0.621 nan 8.360 nan 0.000 0.506 342 N N 0.209 118.940 118.700 0.052 0.000 3.091 342 N HA 0.246 4.986 4.740 0.000 0.000 0.255 342 N C -1.267 174.285 175.510 0.071 0.000 1.204 342 N CA -0.507 52.582 53.050 0.065 0.000 0.990 342 N CB 0.887 39.420 38.487 0.078 0.000 1.260 342 N HN -0.106 nan 8.380 nan 0.000 0.502 343 C N 3.198 122.531 119.300 0.054 0.000 2.369 343 C HA 0.485 4.945 4.460 0.000 0.000 0.322 343 C C -1.102 173.903 174.990 0.026 0.000 1.258 343 C CA -1.904 57.145 59.018 0.051 0.000 1.487 343 C CB 1.516 29.281 27.740 0.042 0.000 2.165 343 C HN 0.628 nan 8.230 nan 0.000 0.483 344 P HA -0.079 nan 4.420 nan 0.000 0.226 344 P C 0.675 177.928 177.300 -0.079 0.000 1.146 344 P CA 1.855 64.929 63.100 -0.044 0.000 0.773 344 P CB 0.394 32.100 31.700 0.010 0.000 0.772 345 A N 0.199 122.998 122.820 -0.035 0.000 2.080 345 A HA 0.047 4.367 4.320 0.000 0.000 0.211 345 A C 2.220 179.789 177.584 -0.024 0.000 1.708 345 A CA 0.872 52.884 52.037 -0.041 0.000 0.825 345 A CB -0.868 18.116 19.000 -0.026 0.000 1.261 345 A HN 0.381 nan 8.150 nan 0.000 0.573 346 C N 1.118 120.420 119.300 0.003 0.000 2.697 346 C HA 0.455 4.915 4.460 0.000 0.000 0.267 346 C C 1.366 176.377 174.990 0.035 0.000 1.278 346 C CA -0.293 58.742 59.018 0.027 0.000 1.708 346 C CB -2.101 25.661 27.740 0.037 0.000 1.860 346 C HN 0.511 nan 8.230 nan 0.000 0.589 347 S N 0.358 116.063 115.700 0.007 0.000 2.579 347 S HA 0.156 4.626 4.470 0.000 0.000 0.275 347 S C 1.050 175.617 174.600 -0.054 0.000 1.345 347 S CA 0.060 58.256 58.200 -0.006 0.000 1.031 347 S CB 0.835 64.033 63.200 -0.003 0.000 0.892 347 S HN 0.512 nan 8.310 nan 0.000 0.529 348 Q N 0.330 120.074 119.800 -0.094 0.000 2.016 348 Q HA 0.178 4.518 4.340 0.000 0.000 0.200 348 Q C 0.150 176.030 176.000 -0.201 0.000 0.978 348 Q CA 1.455 57.121 55.803 -0.228 0.000 0.833 348 Q CB -0.463 28.124 28.738 -0.252 0.000 0.895 348 Q HN 0.769 nan 8.270 nan 0.000 0.427 349 L N -0.452 120.698 121.223 -0.122 0.000 2.279 349 L HA 0.414 4.754 4.340 0.000 0.000 0.262 349 L C -2.090 174.741 176.870 -0.065 0.000 1.019 349 L CA -2.079 52.702 54.840 -0.098 0.000 0.823 349 L CB 0.809 42.821 42.059 -0.078 0.000 1.358 349 L HN -0.054 nan 8.230 nan 0.000 0.432 350 P HA -0.120 nan 4.420 nan 0.000 0.271 350 P C -1.336 175.993 177.300 0.048 0.000 1.197 350 P CA 0.102 63.176 63.100 -0.044 0.000 0.777 350 P CB 0.241 31.928 31.700 -0.022 0.000 0.827 351 Q N 2.077 121.975 119.800 0.163 0.000 2.368 351 Q HA 0.150 4.490 4.340 0.000 0.000 0.256 351 Q C -0.511 175.707 176.000 0.362 0.000 0.980 351 Q CA -0.329 55.665 55.803 0.318 0.000 0.887 351 Q CB -0.076 28.973 28.738 0.518 0.000 1.221 351 Q HN 0.368 nan 8.270 nan 0.000 0.458 352 N N 5.703 124.545 118.700 0.236 0.000 2.399 352 N HA 0.000 4.740 4.740 0.000 0.000 0.284 352 N C -0.688 174.945 175.510 0.205 0.000 1.283 352 N CA -0.078 53.121 53.050 0.247 0.000 0.972 352 N CB 0.374 39.083 38.487 0.370 0.000 1.328 352 N HN 0.458 nan 8.380 nan 0.000 0.486 353 I N 3.140 123.798 120.570 0.147 0.000 2.291 353 I HA 0.078 4.248 4.170 0.000 0.000 0.290 353 I C 0.563 176.723 176.117 0.072 0.000 1.050 353 I CA -0.418 60.895 61.300 0.023 0.000 1.245 353 I CB 0.559 38.516 38.000 -0.071 0.000 1.405 353 I HN 0.325 nan 8.210 nan 0.000 0.478 354 Q N 5.762 125.551 119.800 -0.018 0.000 2.392 354 Q HA 0.443 4.783 4.340 0.000 0.000 0.262 354 Q C -0.989 174.988 176.000 -0.038 0.000 1.003 354 Q CA 0.278 56.092 55.803 0.017 0.000 0.888 354 Q CB 1.444 30.134 28.738 -0.080 0.000 1.260 354 Q HN 0.479 nan 8.270 nan 0.000 0.435 355 F N -0.133 119.864 119.950 0.079 0.000 2.770 355 F HA 0.000 4.527 4.527 0.000 0.000 0.334 355 F C -0.549 175.383 175.800 0.220 0.000 1.116 355 F CA -0.744 57.314 58.000 0.096 0.000 1.152 355 F CB 1.132 40.181 39.000 0.082 0.000 1.418 355 F HN 0.474 nan 8.300 nan 0.000 0.618 356 S N 4.103 119.976 115.700 0.288 0.000 2.528 356 S HA 0.261 4.731 4.470 0.000 0.000 0.277 356 S C -1.986 172.564 174.600 -0.084 0.000 1.297 356 S CA -1.036 57.188 58.200 0.039 0.000 1.052 356 S CB 1.303 64.490 63.200 -0.021 0.000 0.917 356 S HN 0.423 nan 8.310 nan 0.000 0.492 357 P HA -0.335 nan 4.420 nan 0.000 0.228 357 P C 1.779 178.962 177.300 -0.195 0.000 1.153 357 P CA 2.260 64.821 63.100 -0.898 0.000 0.897 357 P CB -0.247 30.833 31.700 -1.032 0.000 0.782 358 S N -1.137 114.486 115.700 -0.128 0.000 2.399 358 S HA -0.039 4.431 4.470 0.000 0.000 0.231 358 S C 1.194 175.795 174.600 0.002 0.000 1.022 358 S CA 0.506 58.679 58.200 -0.045 0.000 0.983 358 S CB -1.387 61.792 63.200 -0.034 0.000 0.803 358 S HN 0.312 nan 8.310 nan 0.000 0.480 359 A N 2.386 125.233 122.820 0.044 0.000 2.622 359 A HA 0.020 4.340 4.320 0.000 0.000 0.236 359 A C 1.096 178.651 177.584 -0.047 0.000 1.003 359 A CA 0.697 52.748 52.037 0.023 0.000 0.781 359 A CB -0.056 18.908 19.000 -0.060 0.000 0.902 359 A HN 0.665 nan 8.150 nan 0.000 0.496 360 K N 1.385 121.753 120.400 -0.054 0.000 1.995 360 K HA 0.304 4.624 4.320 0.000 0.000 0.217 360 K C 1.580 178.118 176.600 -0.103 0.000 1.030 360 K CA 1.931 58.182 56.287 -0.059 0.000 0.971 360 K CB -0.369 32.107 32.500 -0.040 0.000 0.775 360 K HN 1.422 nan 8.250 nan 0.000 0.446 361 L N -1.807 119.344 121.223 -0.121 0.000 1.322 361 L HA 0.052 4.392 4.340 0.000 0.000 0.115 361 L C 1.669 178.473 176.870 -0.111 0.000 1.369 361 L CA 0.257 55.015 54.840 -0.136 0.000 1.220 361 L CB -0.790 nan 42.059 nan 0.000 2.513 361 L HN 0.188 nan 8.230 nan 0.000 0.472 362 Q N 0.401 120.140 119.800 -0.102 0.000 2.508 362 Q HA -0.174 4.166 4.340 0.000 0.000 0.214 362 Q C 1.670 177.652 176.000 -0.029 0.000 0.979 362 Q CA 1.843 57.587 55.803 -0.098 0.000 0.911 362 Q CB 0.117 28.791 28.738 -0.107 0.000 0.969 362 Q HN 0.897 nan 8.270 nan 0.000 0.504 363 E N -0.672 119.511 120.200 -0.028 0.000 2.033 363 E HA -0.114 4.236 4.350 0.000 0.000 0.189 363 E C 2.031 178.689 176.600 0.097 0.000 0.979 363 E CA 1.326 57.754 56.400 0.046 0.000 0.802 363 E CB -0.029 29.697 29.700 0.044 0.000 0.763 363 E HN 0.278 nan 8.360 nan 0.000 0.449 364 V N 1.155 121.036 119.914 -0.056 0.000 2.469 364 V HA -0.233 3.887 4.120 0.000 0.000 0.251 364 V C 2.447 178.621 176.094 0.132 0.000 1.064 364 V CA 1.314 63.631 62.300 0.028 0.000 1.066 364 V CB -0.858 30.872 31.823 -0.156 0.000 0.667 364 V HN 0.123 nan 8.190 nan 0.000 0.461 365 L N 1.679 122.953 121.223 0.085 0.000 2.012 365 L HA -0.155 4.185 4.340 0.000 0.000 0.210 365 L C 1.897 178.834 176.870 0.111 0.000 1.073 365 L CA 2.395 57.303 54.840 0.113 0.000 0.748 365 L CB -0.948 41.178 42.059 0.112 0.000 0.891 365 L HN 0.278 nan 8.230 nan 0.000 0.431 366 D N -2.112 118.359 120.400 0.118 0.000 2.348 366 D HA -0.158 4.482 4.640 0.000 0.000 0.216 366 D C 1.661 178.054 176.300 0.155 0.000 0.970 366 D CA 0.845 54.914 54.000 0.116 0.000 0.889 366 D CB -0.093 40.769 40.800 0.103 0.000 0.912 366 D HN 0.560 nan 8.370 nan 0.000 0.524 367 Y N 0.731 121.085 120.300 0.090 0.000 2.286 367 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 367 Y C 1.442 177.370 175.900 0.047 0.000 1.124 367 Y CA 1.126 59.273 58.100 0.078 0.000 1.178 367 Y CB -0.251 38.288 38.460 0.131 0.000 1.010 367 Y HN -0.052 nan 8.280 nan 0.000 0.536 368 L N -0.846 120.246 121.223 -0.219 0.000 2.341 368 L HA -0.069 4.271 4.340 0.000 0.000 0.214 368 L C 2.066 178.871 176.870 -0.110 0.000 1.115 368 L CA 1.254 55.932 54.840 -0.271 0.000 0.820 368 L CB -0.543 41.474 42.059 -0.070 0.000 0.944 368 L HN 0.146 nan 8.230 nan 0.000 0.452 369 T N -0.626 113.911 114.554 -0.029 0.000 2.896 369 T HA -0.017 4.333 4.350 0.000 0.000 0.263 369 T C 1.611 176.311 174.700 -0.000 0.000 1.050 369 T CA 1.001 63.104 62.100 0.006 0.000 1.140 369 T CB 0.027 68.921 68.868 0.043 0.000 0.877 369 T HN 0.306 nan 8.240 nan 0.000 0.457 370 N N 0.637 119.338 118.700 0.002 0.000 2.482 370 N HA 0.086 4.826 4.740 0.000 0.000 0.179 370 N C 0.806 176.318 175.510 0.004 0.000 1.039 370 N CA 0.110 53.169 53.050 0.015 0.000 0.884 370 N CB -0.225 38.287 38.487 0.042 0.000 1.113 370 N HN 0.172 nan 8.380 nan 0.000 0.440 371 S N 1.447 117.135 115.700 -0.020 0.000 3.361 371 S HA -0.027 4.443 4.470 0.000 0.000 0.396 371 S C 1.435 176.029 174.600 -0.010 0.000 1.165 371 S CA 0.078 58.269 58.200 -0.015 0.000 1.192 371 S CB 0.034 63.140 63.200 -0.156 0.000 0.843 371 S HN 0.362 nan 8.310 nan 0.000 0.528 372 A N 4.817 127.652 122.820 0.026 0.000 2.084 372 A HA -0.090 4.230 4.320 0.000 0.000 0.221 372 A C 2.500 180.106 177.584 0.037 0.000 1.161 372 A CA 2.046 54.102 52.037 0.032 0.000 0.653 372 A CB -1.093 17.932 19.000 0.042 0.000 0.802 372 A HN 0.983 nan 8.150 nan 0.000 0.457 373 S N -1.244 114.479 115.700 0.038 0.000 2.400 373 S HA 0.020 4.490 4.470 0.000 0.000 0.232 373 S C 0.421 175.045 174.600 0.038 0.000 1.025 373 S CA 1.274 59.504 58.200 0.050 0.000 0.993 373 S CB -0.360 62.886 63.200 0.075 0.000 0.808 373 S HN 0.518 nan 8.310 nan 0.000 0.478 374 L N 2.015 123.239 121.223 0.002 0.000 2.845 374 L HA 0.341 4.681 4.340 0.000 0.000 0.253 374 L C -0.857 175.993 176.870 -0.033 0.000 0.959 374 L CA -0.714 54.126 54.840 -0.000 0.000 1.001 374 L CB 1.510 43.579 42.059 0.016 0.000 1.374 374 L HN 0.102 nan 8.230 nan 0.000 0.469 375 Q N 3.423 123.214 119.800 -0.014 0.000 2.249 375 Q HA 0.820 5.160 4.340 0.000 0.000 0.226 375 Q C -0.815 175.179 176.000 -0.010 0.000 0.983 375 Q CA -0.763 55.029 55.803 -0.019 0.000 0.930 375 Q CB 2.200 30.934 28.738 -0.006 0.000 1.193 375 Q HN 0.514 nan 8.270 nan 0.000 0.508 376 M N 1.055 120.653 119.600 -0.003 0.000 2.255 376 M HA 0.186 4.666 4.480 0.000 0.000 0.275 376 M C -0.045 176.265 176.300 0.016 0.000 1.050 376 M CA -0.647 54.659 55.300 0.010 0.000 0.978 376 M CB 2.170 34.781 32.600 0.019 0.000 1.761 376 M HN 0.646 nan 8.290 nan 0.000 0.479 377 K N 1.303 121.713 120.400 0.017 0.000 2.211 377 K HA 0.012 4.332 4.320 0.000 0.000 0.204 377 K C 0.341 176.954 176.600 0.021 0.000 1.047 377 K CA 1.630 57.928 56.287 0.018 0.000 0.935 377 K CB 0.242 32.752 32.500 0.016 0.000 0.728 377 K HN 0.523 nan 8.250 nan 0.000 0.452 378 S N 0.875 116.588 115.700 0.021 0.000 2.862 378 S HA 0.203 4.673 4.470 0.000 0.000 0.148 378 S C -2.873 171.730 174.600 0.004 0.000 0.829 378 S CA -1.273 56.936 58.200 0.015 0.000 0.991 378 S CB 0.559 63.759 63.200 -0.001 0.000 1.607 378 S HN 0.174 nan 8.310 nan 0.000 0.474 379 P HA 0.587 nan 4.420 nan 0.000 0.274 379 P C -0.934 176.358 177.300 -0.014 0.000 1.260 379 P CA -0.410 62.707 63.100 0.028 0.000 0.793 379 P CB 0.680 32.421 31.700 0.069 0.000 1.048 380 A N 0.716 123.539 122.820 0.004 0.000 2.513 380 A HA 0.542 4.862 4.320 0.000 0.000 0.285 380 A C -0.970 176.631 177.584 0.028 0.000 1.047 380 A CA -0.426 51.590 52.037 -0.035 0.000 0.864 380 A CB 0.012 18.967 19.000 -0.074 0.000 1.373 380 A HN 0.249 nan 8.150 nan 0.000 0.403 381 I N 1.763 122.372 120.570 0.064 0.000 2.428 381 I HA 0.710 4.880 4.170 0.000 0.000 0.296 381 I C 0.652 176.802 176.117 0.055 0.000 0.985 381 I CA -0.157 61.192 61.300 0.081 0.000 1.260 381 I CB 2.061 40.124 38.000 0.105 0.000 1.389 381 I HN 0.647 nan 8.210 nan 0.000 0.484 382 T N 2.300 116.881 114.554 0.044 0.000 3.176 382 T HA 0.854 5.204 4.350 0.000 0.000 0.337 382 T C -0.446 174.266 174.700 0.020 0.000 0.957 382 T CA -0.716 61.400 62.100 0.026 0.000 1.092 382 T CB 0.672 69.548 68.868 0.013 0.000 1.018 382 T HN 0.777 nan 8.240 nan 0.000 0.473 383 A N 2.705 125.535 122.820 0.015 0.000 2.274 383 A HA 0.879 5.199 4.320 0.000 0.000 0.297 383 A C 0.326 177.908 177.584 -0.003 0.000 1.191 383 A CA -0.837 51.202 52.037 0.003 0.000 0.889 383 A CB 0.491 19.486 19.000 -0.008 0.000 1.294 383 A HN 0.798 nan 8.150 nan 0.000 0.506 384 T N 1.471 116.019 114.554 -0.010 0.000 2.833 384 T HA 0.487 4.837 4.350 0.000 0.000 0.297 384 T C -0.593 174.100 174.700 -0.011 0.000 1.015 384 T CA -0.071 62.023 62.100 -0.009 0.000 0.963 384 T CB 0.252 69.114 68.868 -0.011 0.000 0.955 384 T HN 0.400 nan 8.240 nan 0.000 0.449 385 L N 2.760 123.979 121.223 -0.006 0.000 2.407 385 L HA 0.567 4.907 4.340 0.000 0.000 0.261 385 L C 0.845 177.713 176.870 -0.003 0.000 1.108 385 L CA -0.570 54.266 54.840 -0.005 0.000 0.995 385 L CB -0.726 41.332 42.059 -0.001 0.000 1.349 385 L HN 0.990 nan 8.230 nan 0.000 0.423 386 E N 1.720 121.917 120.200 -0.005 0.000 2.937 386 E HA -0.018 4.332 4.350 0.000 0.000 0.152 386 E C 1.213 177.812 176.600 -0.002 0.000 1.769 386 E CA 1.128 57.526 56.400 -0.003 0.000 0.688 386 E CB -1.941 27.759 29.700 -0.000 0.000 1.091 386 E HN 1.235 nan 8.360 nan 0.000 0.362 387 G N 2.384 111.182 108.800 -0.004 0.000 5.218 387 G HA2 -0.426 3.534 3.960 0.000 0.000 0.342 387 G HA3 -0.426 3.534 3.960 0.000 0.000 0.342 387 G C 0.881 175.779 174.900 -0.002 0.000 1.391 387 G CA 1.584 46.682 45.100 -0.003 0.000 1.096 387 G HN 2.189 nan 8.290 nan 0.000 0.831 388 K N 2.439 122.838 120.400 -0.001 0.000 2.253 388 K HA 0.156 4.476 4.320 0.000 0.000 0.273 388 K C 0.246 176.846 176.600 0.001 0.000 1.118 388 K CA 0.119 56.406 56.287 0.001 0.000 1.100 388 K CB -0.188 32.313 32.500 0.002 0.000 0.932 388 K HN 0.446 nan 8.250 nan 0.000 0.433 389 N N 2.434 121.134 118.700 0.000 0.000 2.267 389 N HA 0.024 4.764 4.740 0.000 0.000 0.226 389 N C -0.320 175.192 175.510 0.004 0.000 1.314 389 N CA 0.152 53.203 53.050 0.001 0.000 0.887 389 N CB 0.468 38.955 38.487 0.000 0.000 1.120 389 N HN 0.499 nan 8.380 nan 0.000 0.440 390 R N -0.781 119.723 120.500 0.006 0.000 2.564 390 R HA 0.276 4.616 4.340 0.000 0.000 0.284 390 R C -1.265 175.045 176.300 0.017 0.000 1.031 390 R CA -0.406 55.701 56.100 0.012 0.000 0.904 390 R CB 0.986 31.292 30.300 0.011 0.000 1.199 390 R HN 0.410 nan 8.270 nan 0.000 0.443 391 T N 6.441 121.008 114.554 0.021 0.000 3.465 391 T HA 0.183 4.533 4.350 0.000 0.000 0.323 391 T C 1.624 176.354 174.700 0.050 0.000 1.774 391 T CA -0.355 61.760 62.100 0.025 0.000 1.348 391 T CB -0.305 68.570 68.868 0.013 0.000 1.147 391 T HN 0.495 nan 8.240 nan 0.000 0.778 392 L N 0.012 121.270 121.223 0.059 0.000 2.026 392 L HA -0.162 4.178 4.340 0.000 0.000 0.231 392 L C 0.826 177.801 176.870 0.175 0.000 1.095 392 L CA 1.742 56.634 54.840 0.087 0.000 0.810 392 L CB -0.663 41.440 42.059 0.073 0.000 0.909 392 L HN 0.447 nan 8.230 nan 0.000 0.444 393 Y N -1.112 119.191 120.300 0.006 0.000 2.552 393 Y HA 0.688 5.238 4.550 0.000 0.000 0.337 393 Y C -1.439 174.469 175.900 0.013 0.000 1.094 393 Y CA -1.979 56.126 58.100 0.008 0.000 1.028 393 Y CB 1.763 40.227 38.460 0.007 0.000 1.321 393 Y HN -0.052 nan 8.280 nan 0.000 0.456 394 L N 4.267 125.044 121.223 -0.744 0.000 2.565 394 L HA 0.447 4.787 4.340 0.000 0.000 0.261 394 L C -0.446 175.985 176.870 -0.731 0.000 0.932 394 L CA -0.010 54.480 54.840 -0.584 0.000 0.878 394 L CB 2.347 44.267 42.059 -0.232 0.000 1.333 394 L HN 0.836 nan 8.230 nan 0.000 0.409 395 Q N 0.736 120.222 119.800 -0.525 0.000 2.319 395 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 395 Q C 0.961 176.877 176.000 -0.140 0.000 0.884 395 Q CA 0.637 56.258 55.803 -0.304 0.000 0.938 395 Q CB 0.595 29.218 28.738 -0.192 0.000 1.098 395 Q HN 0.954 nan 8.270 nan 0.000 0.517 396 S N -0.226 115.397 115.700 -0.128 0.000 2.398 396 S HA -0.103 4.367 4.470 0.000 0.000 0.220 396 S C 0.705 175.275 174.600 -0.050 0.000 1.038 396 S CA 1.008 59.167 58.200 -0.068 0.000 1.080 396 S CB -0.041 63.125 63.200 -0.057 0.000 1.039 396 S HN 0.175 nan 8.310 nan 0.000 0.419 397 V N 1.252 121.136 119.914 -0.050 0.000 2.483 397 V HA 0.275 4.396 4.120 0.000 0.000 0.295 397 V C 1.347 177.427 176.094 -0.023 0.000 1.035 397 V CA -0.298 61.984 62.300 -0.030 0.000 0.896 397 V CB 1.478 33.287 31.823 -0.022 0.000 0.986 397 V HN 0.470 nan 8.190 nan 0.000 0.447 398 T N 2.590 117.139 114.554 -0.008 0.000 2.897 398 T HA -0.161 4.189 4.350 0.000 0.000 0.271 398 T C 1.946 176.652 174.700 0.010 0.000 1.084 398 T CA 2.253 64.357 62.100 0.007 0.000 1.123 398 T CB -0.054 68.821 68.868 0.011 0.000 0.865 398 T HN 0.950 nan 8.240 nan 0.000 0.496 399 S N 1.315 117.017 115.700 0.003 0.000 2.349 399 S HA -0.061 4.409 4.470 0.000 0.000 0.216 399 S C 1.978 176.583 174.600 0.010 0.000 1.033 399 S CA 1.439 59.643 58.200 0.006 0.000 1.021 399 S CB -0.937 62.263 63.200 0.000 0.000 0.968 399 S HN 0.587 nan 8.310 nan 0.000 0.426 400 I N 2.230 122.800 120.570 -0.000 0.000 2.361 400 I HA -0.145 4.025 4.170 0.000 0.000 0.251 400 I C 2.881 179.007 176.117 0.015 0.000 1.133 400 I CA 1.545 62.846 61.300 0.002 0.000 1.413 400 I CB -0.621 37.368 38.000 -0.019 0.000 1.073 400 I HN 0.412 nan 8.210 nan 0.000 0.424 401 E N 2.168 122.370 120.200 0.003 0.000 2.037 401 E HA -0.303 4.047 4.350 0.000 0.000 0.214 401 E C 1.792 178.472 176.600 0.133 0.000 1.041 401 E CA 2.430 58.854 56.400 0.039 0.000 0.872 401 E CB -0.328 29.391 29.700 0.032 0.000 0.785 401 E HN 0.535 nan 8.360 nan 0.000 0.476 402 E N 0.017 120.271 120.200 0.091 0.000 2.058 402 E HA -0.123 4.227 4.350 0.000 0.000 0.194 402 E C 2.160 178.804 176.600 0.075 0.000 0.997 402 E CA 1.287 57.737 56.400 0.083 0.000 0.801 402 E CB -0.314 29.416 29.700 0.052 0.000 0.746 402 E HN 0.207 nan 8.360 nan 0.000 0.450 403 R N 0.717 121.252 120.500 0.058 0.000 2.395 403 R HA -0.040 4.300 4.340 0.000 0.000 0.202 403 R C 1.015 177.354 176.300 0.064 0.000 1.088 403 R CA 1.400 57.529 56.100 0.048 0.000 1.090 403 R CB -0.332 29.988 30.300 0.033 0.000 0.876 403 R HN 0.416 nan 8.270 nan 0.000 0.477 404 T N -5.042 109.576 114.554 0.106 0.000 3.168 404 T HA 0.053 4.403 4.350 0.000 0.000 0.261 404 T C 1.628 176.427 174.700 0.165 0.000 0.931 404 T CA -0.530 61.661 62.100 0.151 0.000 0.949 404 T CB -0.063 68.932 68.868 0.212 0.000 1.229 404 T HN 0.028 nan 8.240 nan 0.000 0.504 405 R N 2.091 122.706 120.500 0.192 0.000 2.190 405 R HA -0.144 4.196 4.340 0.000 0.000 0.255 405 R C -0.970 175.271 176.300 -0.098 0.000 1.143 405 R CA 2.570 58.673 56.100 0.004 0.000 0.965 405 R CB -1.364 28.967 30.300 0.051 0.000 0.889 405 R HN 0.346 nan 8.270 nan 0.000 0.448 406 P HA -0.136 nan 4.420 nan 0.000 0.216 406 P C 0.508 177.775 177.300 -0.055 0.000 1.153 406 P CA 1.261 64.337 63.100 -0.040 0.000 0.858 406 P CB -0.249 31.445 31.700 -0.011 0.000 0.789 407 N N -0.368 118.311 118.700 -0.034 0.000 2.182 407 N HA -0.177 4.563 4.740 0.000 0.000 0.192 407 N C 1.483 176.950 175.510 -0.072 0.000 1.007 407 N CA 1.069 54.102 53.050 -0.029 0.000 0.873 407 N CB -0.722 37.774 38.487 0.015 0.000 0.998 407 N HN 0.231 nan 8.380 nan 0.000 0.436 408 L N 0.470 121.602 121.223 -0.152 0.000 2.651 408 L HA -0.113 4.227 4.340 0.000 0.000 0.236 408 L C 1.506 178.303 176.870 -0.121 0.000 1.173 408 L CA 0.541 55.264 54.840 -0.195 0.000 0.843 408 L CB -0.073 41.784 42.059 -0.338 0.000 0.964 408 L HN 0.074 nan 8.230 nan 0.000 0.454 409 S N -1.913 113.737 115.700 -0.084 0.000 2.520 409 S HA 0.111 4.581 4.470 0.000 0.000 0.219 409 S C 0.959 175.535 174.600 -0.040 0.000 1.028 409 S CA -0.009 58.156 58.200 -0.057 0.000 0.921 409 S CB 0.238 63.410 63.200 -0.046 0.000 0.844 409 S HN 0.402 nan 8.310 nan 0.000 0.495 410 K N 2.858 123.237 120.400 -0.036 0.000 2.298 410 K HA 0.506 4.826 4.320 0.000 0.000 0.280 410 K C 0.479 177.068 176.600 -0.019 0.000 1.032 410 K CA -0.250 56.025 56.287 -0.020 0.000 0.958 410 K CB -0.610 31.883 32.500 -0.012 0.000 0.978 410 K HN 0.387 nan 8.250 nan 0.000 0.472 411 T N -0.416 114.137 114.554 -0.002 0.000 2.667 411 T HA 0.246 4.596 4.350 0.000 0.000 0.305 411 T C 1.411 176.139 174.700 0.046 0.000 1.022 411 T CA -0.199 61.911 62.100 0.016 0.000 0.995 411 T CB 0.359 69.245 68.868 0.030 0.000 1.026 411 T HN 0.298 nan 8.240 nan 0.000 0.527 412 L N 1.374 122.667 121.223 0.118 0.000 1.994 412 L HA 0.097 4.437 4.340 0.000 0.000 0.208 412 L C 3.302 180.251 176.870 0.133 0.000 1.071 412 L CA 2.731 57.644 54.840 0.121 0.000 0.745 412 L CB -1.677 40.491 42.059 0.182 0.000 0.892 412 L HN 0.963 nan 8.230 nan 0.000 0.431 413 K N -0.104 120.443 120.400 0.244 0.000 2.211 413 K HA -0.128 4.192 4.320 0.000 0.000 0.203 413 K C 1.953 178.603 176.600 0.082 0.000 1.050 413 K CA 1.438 57.827 56.287 0.170 0.000 0.945 413 K CB -0.945 31.665 32.500 0.184 0.000 0.732 413 K HN 0.551 nan 8.250 nan 0.000 0.451 414 E N -0.294 119.946 120.200 0.066 0.000 2.512 414 E HA 0.081 4.431 4.350 0.000 0.000 0.195 414 E C -0.166 176.448 176.600 0.023 0.000 1.083 414 E CA 0.015 56.435 56.400 0.034 0.000 0.873 414 E CB -0.135 29.578 29.700 0.022 0.000 0.897 414 E HN 0.499 nan 8.360 nan 0.000 0.514 415 L N 0.397 121.635 121.223 0.025 0.000 2.725 415 L HA 0.316 4.656 4.340 0.000 0.000 0.270 415 L C 0.449 177.324 176.870 0.007 0.000 1.422 415 L CA -0.463 54.384 54.840 0.010 0.000 0.770 415 L CB 1.162 43.221 42.059 0.000 0.000 1.081 415 L HN 0.152 nan 8.230 nan 0.000 0.527 416 G N 1.663 110.472 108.800 0.014 0.000 2.318 416 G HA2 -0.283 3.677 3.960 0.000 0.000 0.272 416 G HA3 -0.283 3.677 3.960 0.000 0.000 0.272 416 G C -0.101 174.798 174.900 -0.002 0.000 0.845 416 G CA 0.568 45.675 45.100 0.011 0.000 1.153 416 G HN 0.438 nan 8.290 nan 0.000 0.460 417 L N 1.289 122.510 121.223 -0.003 0.000 2.366 417 L HA 0.426 4.767 4.340 0.000 0.000 0.266 417 L C 0.900 177.727 176.870 -0.071 0.000 1.010 417 L CA -1.198 53.610 54.840 -0.054 0.000 0.879 417 L CB 1.308 43.307 42.059 -0.100 0.000 1.228 417 L HN 0.245 nan 8.230 nan 0.000 0.439 418 V N -0.197 119.686 119.914 -0.052 0.000 3.503 418 V HA 0.328 4.448 4.120 0.000 0.000 0.300 418 V C 0.046 176.065 176.094 -0.124 0.000 1.099 418 V CA -0.514 61.768 62.300 -0.031 0.000 1.117 418 V CB 1.058 32.875 31.823 -0.009 0.000 1.122 418 V HN 0.602 nan 8.190 nan 0.000 0.476 419 D N -0.206 120.153 120.400 -0.068 0.000 2.268 419 D HA 0.575 5.215 4.640 0.000 0.000 0.249 419 D C 0.905 177.163 176.300 -0.071 0.000 1.008 419 D CA 0.596 54.526 54.000 -0.117 0.000 0.939 419 D CB 1.434 42.266 40.800 0.053 0.000 1.170 419 D HN 1.330 nan 8.370 nan 0.000 0.468 420 G N 1.566 110.294 108.800 -0.121 0.000 2.194 420 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 420 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 420 G C 0.325 175.151 174.900 -0.124 0.000 0.987 420 G CA 0.670 45.702 45.100 -0.112 0.000 0.635 420 G HN 0.730 nan 8.290 nan 0.000 0.520 421 Q N 0.569 120.294 119.800 -0.126 0.000 2.166 421 Q HA 0.740 5.080 4.340 0.000 0.000 0.226 421 Q C 0.473 176.416 176.000 -0.095 0.000 0.989 421 Q CA -0.322 55.424 55.803 -0.095 0.000 0.966 421 Q CB 0.948 29.640 28.738 -0.077 0.000 1.173 421 Q HN 0.608 nan 8.270 nan 0.000 0.509 422 E N 0.330 120.497 120.200 -0.056 0.000 3.029 422 E HA 0.660 5.010 4.350 0.000 0.000 0.249 422 E C -0.638 175.967 176.600 0.009 0.000 1.089 422 E CA -0.928 55.461 56.400 -0.019 0.000 1.089 422 E CB 1.060 30.748 29.700 -0.021 0.000 1.428 422 E HN 0.542 nan 8.360 nan 0.000 0.555 423 L N -1.629 119.624 121.223 0.050 0.000 2.654 423 L HA 0.683 5.023 4.340 0.000 0.000 0.257 423 L C -1.508 175.390 176.870 0.047 0.000 1.093 423 L CA -1.272 53.611 54.840 0.072 0.000 0.903 423 L CB 2.315 44.469 42.059 0.159 0.000 1.520 423 L HN 0.776 nan 8.230 nan 0.000 0.402 424 A N 0.909 123.761 122.820 0.053 0.000 2.385 424 A HA 0.775 5.095 4.320 0.000 0.000 0.290 424 A C -1.292 176.319 177.584 0.045 0.000 1.094 424 A CA -0.414 51.632 52.037 0.015 0.000 0.729 424 A CB 1.394 20.392 19.000 -0.003 0.000 1.194 424 A HN 0.279 nan 8.150 nan 0.000 0.442 425 V N 0.548 120.481 119.914 0.031 0.000 2.769 425 V HA 0.924 5.044 4.120 0.000 0.000 0.312 425 V C 0.212 176.308 176.094 0.004 0.000 1.061 425 V CA -0.356 61.980 62.300 0.061 0.000 0.931 425 V CB 1.760 33.680 31.823 0.162 0.000 1.010 425 V HN 1.526 nan 8.190 nan 0.000 0.433 426 A N 2.078 124.903 122.820 0.009 0.000 2.442 426 A HA 0.687 5.007 4.320 0.000 0.000 0.284 426 A C -1.200 176.388 177.584 0.006 0.000 1.058 426 A CA -0.433 51.600 52.037 -0.007 0.000 0.738 426 A CB 1.227 20.220 19.000 -0.011 0.000 1.242 426 A HN 0.771 nan 8.150 nan 0.000 0.421 427 D N 1.660 122.068 120.400 0.013 0.000 2.350 427 D HA 0.345 4.985 4.640 0.000 0.000 0.238 427 D C 1.553 177.886 176.300 0.055 0.000 0.989 427 D CA 0.094 54.111 54.000 0.027 0.000 0.921 427 D CB 2.437 43.254 40.800 0.029 0.000 1.297 427 D HN 0.643 nan 8.370 nan 0.000 0.490 428 V N 1.053 121.007 119.914 0.067 0.000 2.982 428 V HA -0.168 3.952 4.120 0.000 0.000 0.265 428 V C 1.770 177.977 176.094 0.187 0.000 1.122 428 V CA 2.418 64.788 62.300 0.116 0.000 1.143 428 V CB -1.548 30.316 31.823 0.069 0.000 0.726 428 V HN 0.699 nan 8.190 nan 0.000 0.507 429 T N -3.088 111.542 114.554 0.126 0.000 3.113 429 T HA 0.124 4.474 4.350 0.000 0.000 0.263 429 T C 0.793 175.573 174.700 0.134 0.000 1.143 429 T CA 1.086 63.265 62.100 0.132 0.000 1.090 429 T CB -0.374 68.528 68.868 0.056 0.000 0.922 429 T HN 0.784 nan 8.240 nan 0.000 0.521 430 T N 0.642 115.234 114.554 0.062 0.000 2.886 430 T HA 0.442 4.792 4.350 0.000 0.000 0.330 430 T C -2.513 171.991 174.700 -0.326 0.000 1.488 430 T CA -1.192 60.783 62.100 -0.209 0.000 1.054 430 T CB 2.080 70.849 68.868 -0.166 0.000 1.348 430 T HN -0.217 nan 8.240 nan 0.000 0.489 431 P HA -0.001 nan 4.420 nan 0.000 0.216 431 P C 0.376 177.528 177.300 -0.247 0.000 1.156 431 P CA 0.618 63.431 63.100 -0.478 0.000 0.855 431 P CB 0.022 31.221 31.700 -0.835 0.000 0.786 432 Q N 0.412 120.053 119.800 -0.264 0.000 2.454 432 Q HA 0.217 4.557 4.340 0.000 0.000 0.247 432 Q C -0.631 175.292 176.000 -0.129 0.000 1.028 432 Q CA 0.057 55.761 55.803 -0.166 0.000 0.910 432 Q CB -0.270 28.372 28.738 -0.159 0.000 1.276 432 Q HN -0.149 nan 8.270 nan 0.000 0.489 433 T N 1.836 116.327 114.554 -0.104 0.000 2.771 433 T HA 0.255 4.605 4.350 0.000 0.000 0.291 433 T C -0.587 174.030 174.700 -0.138 0.000 0.954 433 T CA -0.644 61.397 62.100 -0.098 0.000 1.045 433 T CB 1.167 69.992 68.868 -0.073 0.000 0.917 433 T HN 0.486 nan 8.240 nan 0.000 0.484 434 V N 6.747 126.557 119.914 -0.173 0.000 2.461 434 V HA 0.474 4.594 4.120 0.000 0.000 0.275 434 V C -0.239 175.605 176.094 -0.417 0.000 1.047 434 V CA -0.502 61.614 62.300 -0.307 0.000 0.955 434 V CB 0.168 31.789 31.823 -0.337 0.000 0.988 434 V HN 0.710 nan 8.190 nan 0.000 0.471 435 L N 6.945 127.892 121.223 -0.461 0.000 2.416 435 L HA 0.614 4.954 4.340 0.000 0.000 0.262 435 L C -0.829 175.688 176.870 -0.588 0.000 1.093 435 L CA -0.426 54.193 54.840 -0.368 0.000 0.801 435 L CB 1.199 43.140 42.059 -0.197 0.000 1.191 435 L HN 0.584 nan 8.230 nan 0.000 0.459 436 F N 0.258 120.209 119.950 0.002 0.000 3.152 436 F HA 0.213 4.740 4.527 0.000 0.000 0.367 436 F C -0.239 175.547 175.800 -0.023 0.000 1.272 436 F CA -0.909 57.102 58.000 0.019 0.000 1.172 436 F CB 1.303 40.340 39.000 0.061 0.000 1.552 436 F HN 0.301 nan 8.300 nan 0.000 0.616 437 K N 3.994 124.482 120.400 0.146 0.000 2.166 437 K HA 0.158 4.478 4.320 0.000 0.000 0.273 437 K C -0.218 176.319 176.600 -0.105 0.000 1.095 437 K CA -0.487 55.781 56.287 -0.032 0.000 0.985 437 K CB 0.521 32.962 32.500 -0.099 0.000 1.172 437 K HN 0.396 nan 8.250 nan 0.000 0.401 438 L N 4.246 125.411 121.223 -0.096 0.000 2.578 438 L HA -0.067 4.273 4.340 0.000 0.000 0.279 438 L C -0.474 176.269 176.870 -0.212 0.000 1.227 438 L CA 0.944 55.712 54.840 -0.120 0.000 0.900 438 L CB -0.120 41.822 42.059 -0.195 0.000 1.144 438 L HN 0.480 nan 8.230 nan 0.000 0.496 439 H N 6.232 125.309 119.070 0.011 0.000 2.505 439 H HA 0.377 4.933 4.556 0.000 0.000 0.338 439 H C -1.122 174.317 175.328 0.186 0.000 1.057 439 H CA -0.449 55.635 56.048 0.060 0.000 1.202 439 H CB 1.081 30.881 29.762 0.062 0.000 1.466 439 H HN 0.615 nan 8.280 nan 0.000 0.499 440 F N 2.684 122.757 119.950 0.204 0.000 2.427 440 F HA 0.314 4.841 4.527 0.000 0.000 0.346 440 F C 0.513 176.368 175.800 0.092 0.000 1.120 440 F CA -0.510 57.565 58.000 0.125 0.000 1.033 440 F CB 1.765 40.817 39.000 0.087 0.000 1.126 440 F HN 0.484 nan 8.300 nan 0.000 0.462 441 T N 0.000 114.676 114.554 0.203 0.000 3.816 441 T HA 0.000 4.350 4.350 0.000 0.000 0.228 441 T CA 0.000 62.144 62.100 0.073 0.000 1.349 441 T CB 0.000 68.885 68.868 0.028 0.000 0.612 441 T HN 0.000 nan 8.240 nan 0.000 0.658