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 3fjn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKCHCVILND GNFIPVLGFG TALPLECPKS KAKELTKIAI DAGFHHFDSA DATA SEQUENCE SVYNTEDHVG EAIRSKIADG TVRREDIFYT SKVWCTSLHP ELVRASLERS DATA SEQUENCE LQKLQFDYVD LYLIHYPMAL KPGEENFPVD EHGKLIFDRV DLCATWEAME DATA SEQUENCE KCKDAGLTKS IGVSNFNYRQ LEMILNKPGL KYKPVCNQVE CHPYLNQMKL DATA SEQUENCE LDFCKSKDIV LVAYGVLGXX XXXXWVDQNS PVLLDEPVLG SMAKKYNRTP DATA SEQUENCE ALIALRYQLQ RGIVVLNTSL KEERIKENMQ VFEFQLSSED MKVLDGLNRN DATA SEQUENCE MRYIPAAIFK GHPNWPFLDE Y 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.491 174.600 -0.182 0.000 1.055 3 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 3 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 4 K N 0.336 120.609 120.400 -0.212 0.000 2.263 4 K HA 0.830 5.149 4.320 -0.002 0.000 0.272 4 K C -0.534 175.965 176.600 -0.168 0.000 1.033 4 K CA -0.465 55.708 56.287 -0.191 0.000 0.884 4 K CB 0.628 33.047 32.500 -0.136 0.000 1.107 4 K HN 1.052 nan 8.250 nan 0.000 0.460 5 C N 1.855 121.068 119.300 -0.145 0.000 3.239 5 C HA 0.510 4.969 4.460 -0.002 0.000 0.329 5 C C -1.096 173.809 174.990 -0.142 0.000 1.252 5 C CA -0.725 58.245 59.018 -0.080 0.000 1.323 5 C CB 1.342 29.011 27.740 -0.118 0.000 1.663 5 C HN 0.972 nan 8.230 nan 0.000 0.487 6 H N 2.065 121.038 119.070 -0.161 0.000 2.680 6 H HA 0.370 4.925 4.556 -0.002 0.000 0.260 6 H C -0.264 175.076 175.328 0.020 0.000 1.328 6 H CA 0.057 56.021 56.048 -0.140 0.000 1.269 6 H CB 0.718 30.255 29.762 -0.376 0.000 1.446 6 H HN 0.555 nan 8.280 nan 0.000 0.527 7 C N 2.434 121.763 119.300 0.050 0.000 2.667 7 C HA 0.564 5.023 4.460 -0.002 0.000 0.323 7 C C -0.001 175.062 174.990 0.122 0.000 1.214 7 C CA -0.599 58.471 59.018 0.086 0.000 1.721 7 C CB 2.427 30.197 27.740 0.049 0.000 2.275 7 C HN 0.558 nan 8.230 nan 0.000 0.491 8 V N 3.915 123.909 119.914 0.134 0.000 2.914 8 V HA 0.598 4.717 4.120 -0.002 0.000 0.314 8 V C -0.612 175.551 176.094 0.115 0.000 1.084 8 V CA -0.604 61.770 62.300 0.122 0.000 0.963 8 V CB 1.895 33.745 31.823 0.045 0.000 1.025 8 V HN 0.834 nan 8.190 nan 0.000 0.432 9 I N 5.216 125.798 120.570 0.019 0.000 2.472 9 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 9 I C -0.619 175.384 176.117 -0.189 0.000 1.016 9 I CA -0.348 60.786 61.300 -0.278 0.000 1.348 9 I CB 1.151 38.904 38.000 -0.412 0.000 1.417 9 I HN 0.589 nan 8.210 nan 0.000 0.521 10 L N 5.522 126.614 121.223 -0.217 0.000 2.358 10 L HA 0.352 4.691 4.340 -0.002 0.000 0.268 10 L C 0.962 177.764 176.870 -0.114 0.000 1.032 10 L CA -0.755 54.016 54.840 -0.115 0.000 0.805 10 L CB 0.853 42.879 42.059 -0.055 0.000 1.253 10 L HN 0.613 nan 8.230 nan 0.000 0.452 11 N N -0.386 118.280 118.700 -0.057 0.000 2.571 11 N HA -0.159 4.580 4.740 -0.002 0.000 0.189 11 N C 0.450 175.946 175.510 -0.023 0.000 1.154 11 N CA 0.683 53.709 53.050 -0.040 0.000 0.907 11 N CB -0.406 38.074 38.487 -0.011 0.000 0.977 11 N HN 0.702 nan 8.380 nan 0.000 0.449 12 D N -2.393 117.983 120.400 -0.041 0.000 2.395 12 D HA 0.206 4.845 4.640 -0.002 0.000 0.213 12 D C 1.123 177.370 176.300 -0.088 0.000 1.110 12 D CA 0.046 54.021 54.000 -0.042 0.000 0.835 12 D CB -0.332 40.431 40.800 -0.063 0.000 0.965 12 D HN 0.230 nan 8.370 nan 0.000 0.505 13 G N 0.095 108.805 108.800 -0.150 0.000 2.175 13 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 13 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 13 G C 0.070 174.778 174.900 -0.320 0.000 0.982 13 G CA -0.215 44.749 45.100 -0.226 0.000 0.641 13 G HN 0.396 nan 8.290 nan 0.000 0.527 14 N N -0.426 118.133 118.700 -0.236 0.000 2.463 14 N HA 0.691 5.430 4.740 -0.002 0.000 0.270 14 N C -0.708 174.639 175.510 -0.270 0.000 1.205 14 N CA 0.192 53.157 53.050 -0.142 0.000 0.974 14 N CB 0.584 39.094 38.487 0.039 0.000 1.197 14 N HN 0.060 nan 8.380 nan 0.000 0.504 15 F N 0.665 120.670 119.950 0.091 0.000 2.495 15 F HA 0.529 5.054 4.527 -0.003 0.000 0.327 15 F C 0.375 176.177 175.800 0.004 0.000 1.103 15 F CA -0.738 57.283 58.000 0.034 0.000 0.949 15 F CB 1.666 40.678 39.000 0.020 0.000 1.142 15 F HN 0.150 nan 8.300 nan 0.000 0.457 16 I N 4.657 125.225 120.570 -0.005 0.000 2.509 16 I HA 0.514 4.683 4.170 -0.002 0.000 0.293 16 I C -2.630 173.355 176.117 -0.220 0.000 1.020 16 I CA -2.783 58.206 61.300 -0.517 0.000 1.088 16 I CB 2.398 39.914 38.000 -0.806 0.000 1.267 16 I HN 0.275 nan 8.210 nan 0.000 0.430 17 P HA -0.019 nan 4.420 nan 0.000 0.268 17 P C 0.751 178.145 177.300 0.157 0.000 1.204 17 P CA -0.159 62.985 63.100 0.073 0.000 0.768 17 P CB 0.720 32.540 31.700 0.200 0.000 0.842 18 V N 1.732 121.757 119.914 0.186 0.000 3.041 18 V HA 0.055 4.174 4.120 -0.002 0.000 0.260 18 V C 0.633 176.812 176.094 0.142 0.000 1.105 18 V CA 0.921 63.316 62.300 0.159 0.000 1.125 18 V CB -0.784 31.140 31.823 0.169 0.000 0.730 18 V HN 0.274 nan 8.190 nan 0.000 0.479 19 L N 1.725 123.058 121.223 0.183 0.000 2.333 19 L HA 0.934 5.273 4.340 -0.002 0.000 0.280 19 L C 0.066 176.982 176.870 0.077 0.000 1.004 19 L CA 0.193 55.079 54.840 0.078 0.000 0.820 19 L CB 1.140 43.198 42.059 -0.001 0.000 1.247 19 L HN 0.215 nan 8.230 nan 0.000 0.416 20 G N 2.936 111.707 108.800 -0.049 0.000 2.569 20 G HA2 0.482 4.441 3.960 -0.002 0.000 0.300 20 G HA3 0.482 4.441 3.960 -0.002 0.000 0.300 20 G C -1.899 173.025 174.900 0.040 0.000 1.269 20 G CA -0.516 44.427 45.100 -0.261 0.000 0.959 20 G HN 0.389 nan 8.290 nan 0.000 0.478 21 F N 1.694 121.450 119.950 -0.324 0.000 2.361 21 F HA 0.593 5.119 4.527 -0.002 0.000 0.364 21 F C 0.791 176.494 175.800 -0.162 0.000 1.117 21 F CA -0.988 56.757 58.000 -0.424 0.000 1.071 21 F CB 1.074 39.595 39.000 -0.799 0.000 1.188 21 F HN 0.558 nan 8.300 nan 0.000 0.464 22 G N 2.732 111.178 108.800 -0.589 0.000 2.398 22 G HA2 0.370 4.329 3.960 -0.002 0.000 0.246 22 G HA3 0.370 4.329 3.960 -0.002 0.000 0.246 22 G C 0.260 174.823 174.900 -0.562 0.000 1.289 22 G CA -0.024 44.809 45.100 -0.446 0.000 0.869 22 G HN 0.774 nan 8.290 nan 0.000 0.543 23 T N -1.240 113.180 114.554 -0.222 0.000 3.355 23 T HA 0.600 4.949 4.350 -0.002 0.000 0.276 23 T C 0.428 175.005 174.700 -0.205 0.000 1.003 23 T CA 0.106 62.146 62.100 -0.100 0.000 0.943 23 T CB 0.482 69.457 68.868 0.179 0.000 1.158 23 T HN 0.817 nan 8.240 nan 0.000 0.513 24 A N 1.766 124.253 122.820 -0.556 0.000 2.301 24 A HA 0.803 5.122 4.320 -0.002 0.000 0.312 24 A C -0.204 177.165 177.584 -0.358 0.000 1.182 24 A CA -0.735 50.827 52.037 -0.792 0.000 0.826 24 A CB 0.556 18.837 19.000 -1.197 0.000 1.134 24 A HN 0.639 nan 8.150 nan 0.000 0.501 25 L N 2.453 123.546 121.223 -0.216 0.000 2.334 25 L HA 0.444 4.783 4.340 -0.002 0.000 0.272 25 L C -2.052 174.764 176.870 -0.089 0.000 1.020 25 L CA -2.132 52.637 54.840 -0.119 0.000 0.812 25 L CB 1.294 43.318 42.059 -0.058 0.000 1.264 25 L HN 0.475 nan 8.230 nan 0.000 0.439 26 P HA -0.099 nan 4.420 nan 0.000 0.263 26 P C 0.469 177.753 177.300 -0.027 0.000 1.175 26 P CA -0.124 62.951 63.100 -0.041 0.000 0.761 26 P CB 0.521 32.202 31.700 -0.033 0.000 0.794 27 L N 3.693 124.905 121.223 -0.018 0.000 2.265 27 L HA -0.165 4.174 4.340 -0.002 0.000 0.215 27 L C 1.696 178.562 176.870 -0.008 0.000 1.117 27 L CA 1.699 56.533 54.840 -0.010 0.000 0.782 27 L CB -0.720 41.333 42.059 -0.009 0.000 0.914 27 L HN 0.410 nan 8.230 nan 0.000 0.441 28 E N -1.416 118.778 120.200 -0.010 0.000 2.489 28 E HA 0.003 4.352 4.350 -0.002 0.000 0.193 28 E C 0.344 176.938 176.600 -0.011 0.000 1.057 28 E CA -0.020 56.376 56.400 -0.007 0.000 0.866 28 E CB -1.006 28.690 29.700 -0.005 0.000 0.916 28 E HN 0.397 nan 8.360 nan 0.000 0.500 29 C N 4.105 123.396 119.300 -0.015 0.000 2.463 29 C HA 0.370 4.829 4.460 -0.002 0.000 0.380 29 C C -1.830 173.146 174.990 -0.024 0.000 1.264 29 C CA -1.331 57.674 59.018 -0.021 0.000 2.161 29 C CB 0.566 28.291 27.740 -0.025 0.000 2.515 29 C HN 0.310 nan 8.230 nan 0.000 0.565 30 P HA 0.145 nan 4.420 nan 0.000 0.268 30 P C 0.060 177.310 177.300 -0.083 0.000 1.205 30 P CA 0.046 63.116 63.100 -0.050 0.000 0.771 30 P CB 0.777 32.440 31.700 -0.062 0.000 0.858 31 K N 1.574 121.929 120.400 -0.075 0.000 2.209 31 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 31 K C 2.088 178.485 176.600 -0.338 0.000 1.048 31 K CA 1.759 58.011 56.287 -0.059 0.000 0.940 31 K CB -0.769 31.795 32.500 0.107 0.000 0.729 31 K HN 0.554 nan 8.250 nan 0.000 0.451 32 S N 0.442 115.731 115.700 -0.686 0.000 2.440 32 S HA -0.225 4.244 4.470 -0.002 0.000 0.240 32 S C 1.844 176.241 174.600 -0.339 0.000 1.014 32 S CA 1.304 58.990 58.200 -0.856 0.000 0.980 32 S CB -0.266 62.652 63.200 -0.470 0.000 0.775 32 S HN 0.114 nan 8.310 nan 0.000 0.499 33 K N 2.502 122.790 120.400 -0.187 0.000 2.152 33 K HA 0.127 4.446 4.320 -0.002 0.000 0.206 33 K C 2.099 178.687 176.600 -0.020 0.000 1.048 33 K CA 1.354 57.595 56.287 -0.077 0.000 0.933 33 K CB -1.146 31.326 32.500 -0.046 0.000 0.721 33 K HN 0.442 nan 8.250 nan 0.000 0.447 34 A N 0.654 123.473 122.820 -0.002 0.000 2.019 34 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 34 A C 2.095 179.735 177.584 0.093 0.000 1.164 34 A CA 1.779 53.869 52.037 0.088 0.000 0.644 34 A CB -0.477 18.601 19.000 0.130 0.000 0.805 34 A HN 0.387 nan 8.150 nan 0.000 0.449 35 K N -0.312 120.123 120.400 0.057 0.000 1.991 35 K HA -0.219 4.100 4.320 -0.002 0.000 0.212 35 K C 2.163 178.769 176.600 0.009 0.000 1.049 35 K CA 1.752 58.066 56.287 0.044 0.000 0.932 35 K CB -0.236 32.294 32.500 0.051 0.000 0.717 35 K HN 0.631 nan 8.250 nan 0.000 0.441 36 E N 0.614 120.812 120.200 -0.002 0.000 2.038 36 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 36 E C 2.159 178.756 176.600 -0.005 0.000 1.000 36 E CA 1.369 57.765 56.400 -0.007 0.000 0.803 36 E CB -0.088 29.606 29.700 -0.010 0.000 0.750 36 E HN 0.309 nan 8.360 nan 0.000 0.448 37 L N 0.430 121.671 121.223 0.029 0.000 2.079 37 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 37 L C 2.660 179.501 176.870 -0.050 0.000 1.081 37 L CA 1.574 56.439 54.840 0.042 0.000 0.752 37 L CB -0.670 41.519 42.059 0.216 0.000 0.896 37 L HN 0.222 nan 8.230 nan 0.000 0.433 38 T N -0.532 114.027 114.554 0.009 0.000 2.777 38 T HA -0.153 4.196 4.350 -0.002 0.000 0.266 38 T C 1.920 176.532 174.700 -0.146 0.000 1.040 38 T CA 1.069 63.112 62.100 -0.096 0.000 1.141 38 T CB -0.064 68.700 68.868 -0.173 0.000 0.868 38 T HN 0.291 nan 8.240 nan 0.000 0.444 39 K N 0.718 121.065 120.400 -0.089 0.000 2.032 39 K HA -0.013 4.306 4.320 -0.002 0.000 0.209 39 K C 2.257 178.832 176.600 -0.041 0.000 1.048 39 K CA 1.214 57.468 56.287 -0.055 0.000 0.927 39 K CB -0.402 32.079 32.500 -0.032 0.000 0.712 39 K HN 0.343 nan 8.250 nan 0.000 0.441 40 I N 1.023 121.554 120.570 -0.066 0.000 2.179 40 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 40 I C 2.560 178.619 176.117 -0.096 0.000 1.088 40 I CA 1.184 62.442 61.300 -0.070 0.000 1.357 40 I CB -0.440 37.514 38.000 -0.077 0.000 1.051 40 I HN 0.158 nan 8.210 nan 0.000 0.409 41 A N 0.930 123.604 122.820 -0.244 0.000 1.933 41 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 41 A C 2.286 179.957 177.584 0.144 0.000 1.175 41 A CA 1.385 53.235 52.037 -0.312 0.000 0.628 41 A CB -0.753 17.639 19.000 -1.014 0.000 0.814 41 A HN 0.374 nan 8.150 nan 0.000 0.444 42 I N -0.073 120.624 120.570 0.211 0.000 2.226 42 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 42 I C 1.794 177.988 176.117 0.129 0.000 1.100 42 I CA 1.460 62.908 61.300 0.248 0.000 1.374 42 I CB -0.386 37.707 38.000 0.155 0.000 1.057 42 I HN 0.258 nan 8.210 nan 0.000 0.413 43 D N 1.080 121.525 120.400 0.075 0.000 2.144 43 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 43 D C 2.177 178.512 176.300 0.058 0.000 0.984 43 D CA 1.459 55.492 54.000 0.054 0.000 0.834 43 D CB -0.118 40.701 40.800 0.032 0.000 0.955 43 D HN 0.346 nan 8.370 nan 0.000 0.465 44 A N -0.122 122.749 122.820 0.084 0.000 2.172 44 A HA 0.237 4.556 4.320 -0.002 0.000 0.216 44 A C 1.786 179.405 177.584 0.058 0.000 1.154 44 A CA 1.547 53.645 52.037 0.102 0.000 0.701 44 A CB -0.259 18.850 19.000 0.183 0.000 0.789 44 A HN 0.316 nan 8.150 nan 0.000 0.465 45 G N -2.810 106.008 108.800 0.029 0.000 2.148 45 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.203 45 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.203 45 G C -0.066 174.622 174.900 -0.354 0.000 0.993 45 G CA -0.173 44.842 45.100 -0.141 0.000 0.661 45 G HN 0.281 nan 8.290 nan 0.000 0.518 46 F N 1.257 121.051 119.950 -0.261 0.000 2.456 46 F HA 0.527 5.053 4.527 -0.002 0.000 0.358 46 F C 1.655 177.255 175.800 -0.333 0.000 1.095 46 F CA 0.018 57.841 58.000 -0.296 0.000 1.216 46 F CB 0.820 39.624 39.000 -0.326 0.000 1.125 46 F HN 0.116 nan 8.300 nan 0.000 0.549 47 H N 1.043 120.243 119.070 0.217 0.000 2.874 47 H HA 0.054 4.609 4.556 -0.001 0.000 0.264 47 H C -0.210 175.338 175.328 0.368 0.000 1.007 47 H CA 0.187 56.427 56.048 0.320 0.000 1.207 47 H CB 0.180 30.090 29.762 0.247 0.000 1.487 47 H HN 0.580 nan 8.280 nan 0.000 0.505 48 H N -0.289 118.841 119.070 0.101 0.000 2.511 48 H HA 0.322 4.878 4.556 -0.001 0.000 0.328 48 H C -1.353 173.861 175.328 -0.189 0.000 1.044 48 H CA -0.584 55.567 56.048 0.172 0.000 1.212 48 H CB 0.532 30.370 29.762 0.127 0.000 1.428 48 H HN -0.166 nan 8.280 nan 0.000 0.483 49 F N 3.189 123.528 119.950 0.648 0.000 2.507 49 F HA 0.160 4.686 4.527 -0.002 0.000 0.325 49 F C -0.230 175.723 175.800 0.255 0.000 1.116 49 F CA -0.850 57.407 58.000 0.428 0.000 0.930 49 F CB 1.917 41.197 39.000 0.467 0.000 1.146 49 F HN 0.606 nan 8.300 nan 0.000 0.447 50 D N 1.906 122.451 120.400 0.242 0.000 2.440 50 D HA 0.487 5.126 4.640 -0.002 0.000 0.239 50 D C -0.955 175.405 176.300 0.101 0.000 1.084 50 D CA 0.079 54.138 54.000 0.098 0.000 0.843 50 D CB 1.101 41.933 40.800 0.053 0.000 1.097 50 D HN 0.412 nan 8.370 nan 0.000 0.531 51 S N 2.148 117.830 115.700 -0.030 0.000 2.632 51 S HA 0.918 5.387 4.470 -0.002 0.000 0.289 51 S C -1.493 173.022 174.600 -0.141 0.000 1.115 51 S CA -0.469 57.803 58.200 0.120 0.000 0.889 51 S CB 1.413 64.741 63.200 0.214 0.000 1.116 51 S HN 0.603 nan 8.310 nan 0.000 0.486 52 A N 0.873 123.430 122.820 -0.438 0.000 2.498 52 A HA 0.647 4.966 4.320 -0.002 0.000 0.298 52 A C 0.985 178.397 177.584 -0.287 0.000 1.075 52 A CA 0.073 51.824 52.037 -0.477 0.000 0.714 52 A CB 0.985 19.528 19.000 -0.762 0.000 1.299 52 A HN 1.476 nan 8.150 nan 0.000 0.407 53 S N 0.513 116.167 115.700 -0.076 0.000 2.413 53 S HA -0.191 4.278 4.470 -0.002 0.000 0.237 53 S C 1.506 176.039 174.600 -0.113 0.000 1.044 53 S CA 2.283 60.471 58.200 -0.019 0.000 1.024 53 S CB -0.517 62.730 63.200 0.079 0.000 0.829 53 S HN 1.439 nan 8.310 nan 0.000 0.475 54 V N -0.038 119.715 119.914 -0.269 0.000 3.052 54 V HA 0.096 4.215 4.120 -0.002 0.000 0.254 54 V C 1.687 177.704 176.094 -0.129 0.000 1.100 54 V CA 0.568 62.622 62.300 -0.410 0.000 1.112 54 V CB -0.758 30.480 31.823 -0.976 0.000 0.738 54 V HN 0.563 nan 8.190 nan 0.000 0.469 55 Y N 0.853 121.117 120.300 -0.060 0.000 2.333 55 Y HA 0.019 4.568 4.550 -0.001 0.000 0.290 55 Y C 1.720 177.625 175.900 0.008 0.000 1.144 55 Y CA 0.176 58.269 58.100 -0.011 0.000 1.228 55 Y CB -0.788 37.686 38.460 0.024 0.000 0.985 55 Y HN 0.398 nan 8.280 nan 0.000 0.542 56 N N -0.415 118.371 118.700 0.143 0.000 2.725 56 N HA -0.166 4.573 4.740 -0.002 0.000 0.249 56 N C 0.572 176.173 175.510 0.152 0.000 1.103 56 N CA 1.341 54.455 53.050 0.107 0.000 0.707 56 N CB -1.687 36.850 38.487 0.084 0.000 1.043 56 N HN 0.594 nan 8.380 nan 0.000 0.553 57 T N -4.506 110.163 114.554 0.191 0.000 3.044 57 T HA 0.202 4.551 4.350 -0.002 0.000 0.260 57 T C 1.258 176.046 174.700 0.147 0.000 1.019 57 T CA -0.139 62.089 62.100 0.214 0.000 0.921 57 T CB 0.512 69.514 68.868 0.223 0.000 1.053 57 T HN 0.182 nan 8.240 nan 0.000 0.533 58 E N 2.129 122.376 120.200 0.078 0.000 2.107 58 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 58 E C 1.775 178.289 176.600 -0.142 0.000 0.982 58 E CA 1.342 57.752 56.400 0.018 0.000 0.809 58 E CB -0.082 29.627 29.700 0.016 0.000 0.756 58 E HN 0.718 nan 8.360 nan 0.000 0.459 59 D N 0.974 121.253 120.400 -0.202 0.000 2.106 59 D HA -0.244 4.394 4.640 -0.002 0.000 0.191 59 D C 1.744 177.849 176.300 -0.325 0.000 0.997 59 D CA 1.513 55.317 54.000 -0.328 0.000 0.834 59 D CB -0.838 39.716 40.800 -0.409 0.000 0.956 59 D HN 0.284 nan 8.370 nan 0.000 0.448 60 H N 0.061 119.106 119.070 -0.041 0.000 2.389 60 H HA 0.021 4.576 4.556 -0.002 0.000 0.299 60 H C 2.498 177.800 175.328 -0.044 0.000 1.081 60 H CA 1.188 57.218 56.048 -0.030 0.000 1.345 60 H CB -0.331 29.431 29.762 -0.001 0.000 1.393 60 H HN 0.127 nan 8.280 nan 0.000 0.520 61 V N 0.524 120.474 119.914 0.060 0.000 2.307 61 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 61 V C 2.812 178.836 176.094 -0.116 0.000 1.045 61 V CA 1.783 64.089 62.300 0.010 0.000 1.024 61 V CB -1.127 30.781 31.823 0.142 0.000 0.651 61 V HN 0.512 nan 8.190 nan 0.000 0.449 62 G N -0.087 108.558 108.800 -0.259 0.000 2.440 62 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 62 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 62 G C 1.490 176.309 174.900 -0.134 0.000 1.154 62 G CA 1.211 46.087 45.100 -0.374 0.000 0.767 62 G HN 0.565 nan 8.290 nan 0.000 0.552 63 E N 1.149 121.282 120.200 -0.112 0.000 2.058 63 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 63 E C 2.670 179.256 176.600 -0.024 0.000 0.997 63 E CA 1.671 58.044 56.400 -0.045 0.000 0.801 63 E CB -0.675 29.008 29.700 -0.029 0.000 0.746 63 E HN 0.292 nan 8.360 nan 0.000 0.450 64 A N 0.587 123.388 122.820 -0.032 0.000 1.892 64 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 64 A C 2.411 179.953 177.584 -0.070 0.000 1.188 64 A CA 1.945 53.949 52.037 -0.055 0.000 0.631 64 A CB -0.832 18.115 19.000 -0.088 0.000 0.822 64 A HN 0.402 nan 8.150 nan 0.000 0.447 65 I N -1.366 119.159 120.570 -0.075 0.000 2.353 65 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 65 I C 2.741 178.871 176.117 0.021 0.000 1.119 65 I CA 1.042 62.322 61.300 -0.034 0.000 1.417 65 I CB -0.282 37.748 38.000 0.049 0.000 1.078 65 I HN 0.264 nan 8.210 nan 0.000 0.421 66 R N -0.099 120.430 120.500 0.048 0.000 2.092 66 R HA -0.113 4.226 4.340 -0.002 0.000 0.231 66 R C 2.522 178.830 176.300 0.013 0.000 1.119 66 R CA 1.350 57.475 56.100 0.042 0.000 0.970 66 R CB -0.405 29.933 30.300 0.063 0.000 0.864 66 R HN 0.225 nan 8.270 nan 0.000 0.440 67 S N 0.855 116.558 115.700 0.005 0.000 2.359 67 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 67 S C 1.661 176.264 174.600 0.005 0.000 1.035 67 S CA 1.294 59.496 58.200 0.002 0.000 1.018 67 S CB 0.071 63.269 63.200 -0.002 0.000 0.876 67 S HN 0.164 nan 8.310 nan 0.000 0.448 68 K N 0.390 120.793 120.400 0.004 0.000 2.486 68 K HA 0.173 4.492 4.320 -0.002 0.000 0.194 68 K C 1.709 178.322 176.600 0.022 0.000 1.033 68 K CA 0.351 56.647 56.287 0.015 0.000 1.004 68 K CB -0.140 32.372 32.500 0.019 0.000 0.798 68 K HN 0.486 nan 8.250 nan 0.000 0.495 69 I N 0.454 121.032 120.570 0.013 0.000 2.494 69 I HA -0.133 4.036 4.170 -0.002 0.000 0.250 69 I C 2.389 178.510 176.117 0.006 0.000 1.112 69 I CA 0.570 61.874 61.300 0.007 0.000 1.438 69 I CB -0.257 37.734 38.000 -0.014 0.000 1.111 69 I HN -0.019 nan 8.210 nan 0.000 0.431 70 A N 1.482 124.304 122.820 0.004 0.000 1.865 70 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 70 A C 1.781 179.368 177.584 0.006 0.000 1.191 70 A CA 2.501 54.540 52.037 0.003 0.000 0.623 70 A CB -0.889 18.113 19.000 0.003 0.000 0.826 70 A HN 0.601 nan 8.150 nan 0.000 0.444 71 D N -2.663 117.743 120.400 0.009 0.000 2.328 71 D HA 0.329 4.968 4.640 -0.002 0.000 0.226 71 D C 1.042 177.351 176.300 0.014 0.000 1.066 71 D CA 1.002 55.008 54.000 0.010 0.000 0.861 71 D CB -0.324 40.482 40.800 0.011 0.000 0.912 71 D HN 0.849 nan 8.370 nan 0.000 0.521 72 G N -0.857 107.952 108.800 0.016 0.000 2.157 72 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.248 72 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.248 72 G C 1.203 176.121 174.900 0.029 0.000 0.979 72 G CA 0.573 45.685 45.100 0.019 0.000 0.650 72 G HN 0.340 nan 8.290 nan 0.000 0.529 73 T N -0.580 113.996 114.554 0.035 0.000 2.635 73 T HA 0.143 4.492 4.350 -0.002 0.000 0.267 73 T C 1.433 176.176 174.700 0.072 0.000 1.040 73 T CA 2.188 64.319 62.100 0.052 0.000 1.156 73 T CB -0.279 68.621 68.868 0.053 0.000 0.863 73 T HN 1.628 nan 8.240 nan 0.000 0.430 74 V N -1.465 118.493 119.914 0.074 0.000 3.040 74 V HA 0.731 4.850 4.120 -0.002 0.000 0.312 74 V C -0.804 175.322 176.094 0.054 0.000 1.115 74 V CA -1.663 60.693 62.300 0.094 0.000 0.998 74 V CB 2.334 34.251 31.823 0.157 0.000 1.042 74 V HN 0.073 nan 8.190 nan 0.000 0.433 75 R N 0.491 121.018 120.500 0.045 0.000 2.596 75 R HA 0.553 4.892 4.340 -0.002 0.000 0.267 75 R C 0.991 177.293 176.300 0.004 0.000 1.026 75 R CA -0.897 55.211 56.100 0.014 0.000 1.087 75 R CB 0.819 31.123 30.300 0.006 0.000 1.132 75 R HN 0.813 nan 8.270 nan 0.000 0.531 76 R N 1.489 121.961 120.500 -0.046 0.000 2.127 76 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 76 R C 0.859 177.140 176.300 -0.032 0.000 1.134 76 R CA 1.870 57.898 56.100 -0.120 0.000 0.975 76 R CB -0.127 30.054 30.300 -0.199 0.000 0.865 76 R HN 0.666 nan 8.270 nan 0.000 0.447 77 E N -0.112 120.102 120.200 0.025 0.000 2.347 77 E HA -0.076 4.273 4.350 -0.002 0.000 0.196 77 E C 0.903 177.538 176.600 0.060 0.000 1.008 77 E CA 1.107 57.545 56.400 0.064 0.000 0.852 77 E CB 0.063 29.784 29.700 0.035 0.000 0.783 77 E HN 0.370 nan 8.360 nan 0.000 0.505 78 D N -0.113 120.315 120.400 0.046 0.000 2.348 78 D HA 0.001 4.640 4.640 -0.002 0.000 0.211 78 D C 0.119 176.515 176.300 0.159 0.000 0.998 78 D CA 0.385 54.395 54.000 0.017 0.000 0.873 78 D CB 0.387 41.201 40.800 0.023 0.000 0.925 78 D HN 0.100 nan 8.370 nan 0.000 0.524 79 I N 1.098 121.794 120.570 0.211 0.000 2.331 79 I HA 0.177 4.346 4.170 -0.002 0.000 0.292 79 I C -0.244 176.078 176.117 0.343 0.000 0.998 79 I CA -0.735 60.776 61.300 0.350 0.000 1.267 79 I CB 0.569 38.739 38.000 0.283 0.000 1.386 79 I HN -0.196 nan 8.210 nan 0.000 0.476 80 F N 8.362 128.509 119.950 0.329 0.000 2.334 80 F HA 0.305 4.830 4.527 -0.002 0.000 0.367 80 F C -0.748 175.267 175.800 0.359 0.000 1.115 80 F CA -0.554 57.592 58.000 0.244 0.000 1.116 80 F CB 0.523 39.569 39.000 0.076 0.000 1.230 80 F HN 0.392 nan 8.300 nan 0.000 0.484 81 Y N 5.028 125.333 120.300 0.008 0.000 2.335 81 Y HA 0.482 5.031 4.550 -0.002 0.000 0.338 81 Y C -0.693 175.279 175.900 0.119 0.000 0.977 81 Y CA -0.515 57.723 58.100 0.230 0.000 1.114 81 Y CB 1.401 40.032 38.460 0.286 0.000 1.182 81 Y HN 0.465 nan 8.280 nan 0.000 0.463 82 T N 4.869 119.135 114.554 -0.479 0.000 2.779 82 T HA 0.448 4.797 4.350 -0.002 0.000 0.280 82 T C -0.792 173.668 174.700 -0.399 0.000 0.987 82 T CA -0.573 61.399 62.100 -0.213 0.000 0.966 82 T CB 1.357 70.279 68.868 0.089 0.000 0.933 82 T HN 0.596 nan 8.240 nan 0.000 0.442 83 S N 2.217 117.910 115.700 -0.012 0.000 2.751 83 S HA 0.785 5.254 4.470 -0.002 0.000 0.310 83 S C -1.453 173.193 174.600 0.075 0.000 1.128 83 S CA -0.875 57.388 58.200 0.104 0.000 0.931 83 S CB 0.943 64.361 63.200 0.362 0.000 1.177 83 S HN 0.635 nan 8.310 nan 0.000 0.530 84 K N 0.980 121.360 120.400 -0.034 0.000 2.501 84 K HA 0.463 4.782 4.320 -0.002 0.000 0.252 84 K C -1.541 174.973 176.600 -0.144 0.000 0.934 84 K CA -0.739 55.364 56.287 -0.305 0.000 0.797 84 K CB 2.058 34.310 32.500 -0.414 0.000 1.270 84 K HN 0.385 nan 8.250 nan 0.000 0.431 85 V N 3.670 123.362 119.914 -0.370 0.000 2.614 85 V HA 0.222 4.341 4.120 -0.002 0.000 0.291 85 V C -0.387 175.822 176.094 0.192 0.000 1.049 85 V CA -0.302 62.004 62.300 0.010 0.000 1.038 85 V CB 0.369 32.175 31.823 -0.029 0.000 0.980 85 V HN 0.780 nan 8.190 nan 0.000 0.481 86 W N 6.164 127.484 121.300 0.033 0.000 2.332 86 W HA 0.222 4.881 4.660 -0.002 0.000 0.351 86 W C 1.100 177.627 176.519 0.015 0.000 1.195 86 W CA -0.841 56.519 57.345 0.026 0.000 1.334 86 W CB 1.602 31.052 29.460 -0.017 0.000 1.206 86 W HN 0.762 nan 8.180 nan 0.000 0.637 87 C N 1.117 119.694 119.300 -1.205 0.000 2.398 87 C HA -0.258 4.201 4.460 -0.002 0.000 0.279 87 C C 2.705 177.444 174.990 -0.419 0.000 1.250 87 C CA 2.137 60.652 59.018 -0.839 0.000 1.786 87 C CB -1.977 25.107 27.740 -1.095 0.000 2.018 87 C HN 0.780 nan 8.230 nan 0.000 0.494 88 T N -2.558 111.793 114.554 -0.338 0.000 3.113 88 T HA -0.015 4.334 4.350 -0.002 0.000 0.263 88 T C 1.115 175.778 174.700 -0.061 0.000 1.143 88 T CA 1.442 63.486 62.100 -0.094 0.000 1.090 88 T CB -0.201 68.708 68.868 0.068 0.000 0.922 88 T HN 0.428 nan 8.240 nan 0.000 0.521 89 S N 0.221 115.912 115.700 -0.016 0.000 2.855 89 S HA 0.445 4.914 4.470 -0.002 0.000 0.249 89 S C 1.212 175.843 174.600 0.051 0.000 1.033 89 S CA -0.498 57.721 58.200 0.031 0.000 1.038 89 S CB 0.026 63.289 63.200 0.106 0.000 0.960 89 S HN 0.377 nan 8.310 nan 0.000 0.548 90 L N 0.622 121.854 121.223 0.015 0.000 2.291 90 L HA 0.068 4.407 4.340 -0.002 0.000 0.214 90 L C 0.773 177.746 176.870 0.172 0.000 1.120 90 L CA 0.702 55.589 54.840 0.078 0.000 0.799 90 L CB -0.505 41.580 42.059 0.044 0.000 0.925 90 L HN 0.457 nan 8.230 nan 0.000 0.446 91 H N 1.209 120.308 119.070 0.049 0.000 3.094 91 H HA -0.057 4.498 4.556 -0.002 0.000 0.320 91 H C -1.267 174.093 175.328 0.055 0.000 1.000 91 H CA -1.270 54.808 56.048 0.050 0.000 1.413 91 H CB 0.784 30.574 29.762 0.046 0.000 1.405 91 H HN -0.058 nan 8.280 nan 0.000 0.586 92 P HA -0.213 nan 4.420 nan 0.000 0.216 92 P C 0.761 178.117 177.300 0.093 0.000 1.150 92 P CA 1.425 64.585 63.100 0.099 0.000 0.843 92 P CB 0.241 31.976 31.700 0.059 0.000 0.787 93 E N -0.785 119.472 120.200 0.095 0.000 2.347 93 E HA -0.039 4.310 4.350 -0.002 0.000 0.196 93 E C 1.756 178.411 176.600 0.091 0.000 1.008 93 E CA 0.638 57.085 56.400 0.080 0.000 0.852 93 E CB -0.819 28.926 29.700 0.075 0.000 0.783 93 E HN 0.282 nan 8.360 nan 0.000 0.505 94 L N -0.005 121.290 121.223 0.121 0.000 2.585 94 L HA 0.113 4.452 4.340 -0.002 0.000 0.226 94 L C 1.613 178.552 176.870 0.115 0.000 1.113 94 L CA 0.007 54.913 54.840 0.110 0.000 0.876 94 L CB 0.227 42.352 42.059 0.109 0.000 1.072 94 L HN 0.084 nan 8.230 nan 0.000 0.468 95 V N 0.178 120.166 119.914 0.124 0.000 2.346 95 V HA -0.205 3.914 4.120 -0.002 0.000 0.244 95 V C 2.571 178.762 176.094 0.161 0.000 1.037 95 V CA 1.707 64.104 62.300 0.162 0.000 1.029 95 V CB -0.408 31.505 31.823 0.150 0.000 0.663 95 V HN 0.448 nan 8.190 nan 0.000 0.454 96 R N 0.157 120.712 120.500 0.091 0.000 2.115 96 R HA -0.040 4.299 4.340 -0.002 0.000 0.226 96 R C 2.225 178.538 176.300 0.021 0.000 1.100 96 R CA 1.289 57.410 56.100 0.035 0.000 0.980 96 R CB -0.338 29.971 30.300 0.016 0.000 0.875 96 R HN 0.466 nan 8.270 nan 0.000 0.445 97 A N 0.014 122.861 122.820 0.045 0.000 1.902 97 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 97 A C 2.132 179.741 177.584 0.042 0.000 1.181 97 A CA 1.890 53.950 52.037 0.037 0.000 0.623 97 A CB -0.734 18.295 19.000 0.048 0.000 0.818 97 A HN 0.449 nan 8.150 nan 0.000 0.443 98 S N -0.883 114.864 115.700 0.078 0.000 2.387 98 S HA -0.103 4.366 4.470 -0.002 0.000 0.226 98 S C 1.930 176.576 174.600 0.076 0.000 1.026 98 S CA 1.338 59.600 58.200 0.103 0.000 0.972 98 S CB -0.431 62.871 63.200 0.169 0.000 0.814 98 S HN 0.497 nan 8.310 nan 0.000 0.477 99 L N 1.981 123.211 121.223 0.012 0.000 2.027 99 L HA 0.051 4.390 4.340 -0.002 0.000 0.206 99 L C 2.166 178.947 176.870 -0.149 0.000 1.074 99 L CA 2.070 56.770 54.840 -0.234 0.000 0.745 99 L CB -1.088 40.636 42.059 -0.558 0.000 0.898 99 L HN 0.333 nan 8.230 nan 0.000 0.433 100 E N -0.596 119.552 120.200 -0.087 0.000 2.085 100 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 100 E C 2.337 178.913 176.600 -0.040 0.000 0.994 100 E CA 1.354 57.721 56.400 -0.055 0.000 0.801 100 E CB -0.158 29.523 29.700 -0.032 0.000 0.743 100 E HN 0.430 nan 8.360 nan 0.000 0.453 101 R N 0.401 120.888 120.500 -0.023 0.000 2.083 101 R HA -0.134 4.205 4.340 -0.002 0.000 0.237 101 R C 2.521 178.799 176.300 -0.037 0.000 1.137 101 R CA 1.676 57.765 56.100 -0.018 0.000 0.951 101 R CB -0.144 30.160 30.300 0.006 0.000 0.851 101 R HN -0.012 nan 8.270 nan 0.000 0.434 102 S N 0.560 116.241 115.700 -0.031 0.000 2.370 102 S HA -0.127 4.342 4.470 -0.002 0.000 0.226 102 S C 1.782 176.315 174.600 -0.110 0.000 1.033 102 S CA 1.221 59.396 58.200 -0.043 0.000 1.011 102 S CB -0.171 63.035 63.200 0.010 0.000 0.852 102 S HN 0.278 nan 8.310 nan 0.000 0.457 103 L N 0.922 122.084 121.223 -0.101 0.000 2.141 103 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 103 L C 2.641 179.449 176.870 -0.104 0.000 1.094 103 L CA 1.024 55.800 54.840 -0.106 0.000 0.763 103 L CB -0.495 41.534 42.059 -0.050 0.000 0.908 103 L HN 0.356 nan 8.230 nan 0.000 0.437 104 Q N 0.037 119.789 119.800 -0.081 0.000 2.084 104 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 104 Q C 2.209 178.144 176.000 -0.108 0.000 0.978 104 Q CA 1.510 57.269 55.803 -0.073 0.000 0.844 104 Q CB 0.013 28.721 28.738 -0.050 0.000 0.898 104 Q HN 0.419 nan 8.270 nan 0.000 0.426 105 K N 0.208 120.529 120.400 -0.132 0.000 2.097 105 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 105 K C 1.941 178.392 176.600 -0.249 0.000 1.050 105 K CA 0.830 57.021 56.287 -0.161 0.000 0.938 105 K CB 0.039 32.458 32.500 -0.135 0.000 0.718 105 K HN 0.166 nan 8.250 nan 0.000 0.442 106 L N 0.743 121.749 121.223 -0.363 0.000 2.313 106 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 106 L C 0.237 176.816 176.870 -0.486 0.000 1.119 106 L CA 0.507 54.947 54.840 -0.666 0.000 0.809 106 L CB -0.192 41.134 42.059 -1.223 0.000 0.933 106 L HN 0.235 nan 8.230 nan 0.000 0.449 107 Q N -0.650 119.014 119.800 -0.227 0.000 2.463 107 Q HA -0.212 4.127 4.340 -0.002 0.000 0.299 107 Q C -0.744 175.377 176.000 0.202 0.000 1.353 107 Q CA 0.248 56.031 55.803 -0.033 0.000 0.828 107 Q CB -1.552 27.175 28.738 -0.018 0.000 1.157 107 Q HN 0.192 nan 8.270 nan 0.000 0.436 108 F N -0.436 119.410 119.950 -0.173 0.000 2.509 108 F HA 0.282 4.809 4.527 -0.001 0.000 0.334 108 F C 1.550 177.278 175.800 -0.120 0.000 1.060 108 F CA -1.468 56.411 58.000 -0.200 0.000 0.997 108 F CB 0.909 39.714 39.000 -0.325 0.000 1.271 108 F HN -0.125 nan 8.300 nan 0.000 0.488 109 D N -0.417 120.031 120.400 0.079 0.000 2.216 109 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 109 D C -0.386 176.025 176.300 0.185 0.000 0.960 109 D CA 1.556 55.629 54.000 0.122 0.000 0.861 109 D CB 0.143 41.042 40.800 0.165 0.000 0.985 109 D HN 0.451 nan 8.370 nan 0.000 0.493 110 Y N -1.262 119.049 120.300 0.019 0.000 2.571 110 Y HA 0.498 5.049 4.550 0.001 0.000 0.341 110 Y C -0.694 175.260 175.900 0.091 0.000 1.076 110 Y CA -1.873 56.230 58.100 0.004 0.000 1.029 110 Y CB 0.823 39.252 38.460 -0.051 0.000 1.308 110 Y HN -0.220 nan 8.280 nan 0.000 0.461 111 V N -0.679 119.311 119.914 0.127 0.000 2.837 111 V HA 0.465 4.584 4.120 -0.002 0.000 0.310 111 V C -0.192 176.003 176.094 0.168 0.000 1.059 111 V CA -0.249 62.154 62.300 0.173 0.000 1.004 111 V CB 1.751 33.734 31.823 0.267 0.000 1.045 111 V HN 0.941 nan 8.190 nan 0.000 0.465 112 D N 1.466 121.843 120.400 -0.038 0.000 2.234 112 D HA 0.214 4.853 4.640 -0.002 0.000 0.205 112 D C 0.001 176.121 176.300 -0.299 0.000 0.962 112 D CA 1.053 54.844 54.000 -0.348 0.000 0.855 112 D CB 0.222 40.277 40.800 -1.242 0.000 0.951 112 D HN 0.436 nan 8.370 nan 0.000 0.500 113 L N -0.362 120.793 121.223 -0.113 0.000 2.482 113 L HA 0.425 4.764 4.340 -0.002 0.000 0.263 113 L C -2.250 174.743 176.870 0.205 0.000 0.957 113 L CA -1.132 53.767 54.840 0.099 0.000 0.836 113 L CB 1.742 43.965 42.059 0.273 0.000 1.324 113 L HN -0.167 nan 8.230 nan 0.000 0.406 114 Y N 5.004 125.318 120.300 0.023 0.000 2.346 114 Y HA 0.724 5.273 4.550 -0.002 0.000 0.332 114 Y C -1.449 174.462 175.900 0.017 0.000 0.985 114 Y CA -1.009 57.098 58.100 0.011 0.000 1.112 114 Y CB 1.437 39.897 38.460 0.000 0.000 1.170 114 Y HN 0.562 nan 8.280 nan 0.000 0.447 115 L N 6.238 127.278 121.223 -0.305 0.000 2.330 115 L HA 0.567 4.906 4.340 -0.002 0.000 0.271 115 L C -0.380 176.285 176.870 -0.342 0.000 1.013 115 L CA -1.155 53.539 54.840 -0.243 0.000 0.816 115 L CB 2.078 44.023 42.059 -0.190 0.000 1.287 115 L HN 0.493 nan 8.230 nan 0.000 0.435 116 I N 1.209 121.692 120.570 -0.146 0.000 2.436 116 I HA -0.006 4.163 4.170 -0.002 0.000 0.289 116 I C 1.160 177.284 176.117 0.012 0.000 1.083 116 I CA 0.170 61.451 61.300 -0.031 0.000 1.372 116 I CB 0.710 38.796 38.000 0.143 0.000 1.408 116 I HN 0.679 nan 8.210 nan 0.000 0.516 117 H N 5.663 124.700 119.070 -0.054 0.000 2.276 117 H HA -0.037 4.518 4.556 -0.001 0.000 0.301 117 H C -0.048 175.129 175.328 -0.252 0.000 1.073 117 H CA 1.391 57.389 56.048 -0.083 0.000 1.311 117 H CB 0.362 30.211 29.762 0.146 0.000 1.379 117 H HN 0.490 nan 8.280 nan 0.000 0.494 118 Y N -1.408 118.928 120.300 0.061 0.000 2.654 118 Y HA 0.281 4.831 4.550 -0.001 0.000 0.327 118 Y C -1.755 174.091 175.900 -0.089 0.000 1.122 118 Y CA -2.744 55.274 58.100 -0.136 0.000 1.227 118 Y CB 1.278 39.425 38.460 -0.521 0.000 1.370 118 Y HN 0.108 nan 8.280 nan 0.000 0.528 119 P HA 0.241 nan 4.420 nan 0.000 0.257 119 P C -1.059 175.992 177.300 -0.414 0.000 1.737 119 P CA 0.529 63.356 63.100 -0.455 0.000 1.130 119 P CB 0.063 31.133 31.700 -1.050 0.000 1.572 120 M N 0.218 119.554 119.600 -0.439 0.000 2.267 120 M HA 0.585 5.064 4.480 -0.002 0.000 0.289 120 M C -0.400 175.645 176.300 -0.425 0.000 1.043 120 M CA -0.760 54.114 55.300 -0.710 0.000 0.928 120 M CB 3.076 34.971 32.600 -1.176 0.000 1.613 120 M HN -0.157 nan 8.290 nan 0.000 0.450 121 A N 4.430 127.170 122.820 -0.134 0.000 2.327 121 A HA 0.893 5.212 4.320 -0.002 0.000 0.283 121 A C -0.759 176.886 177.584 0.100 0.000 1.127 121 A CA -0.454 51.574 52.037 -0.014 0.000 0.810 121 A CB 0.651 19.698 19.000 0.079 0.000 1.066 121 A HN 0.898 nan 8.150 nan 0.000 0.492 122 L N 1.130 122.351 121.223 -0.002 0.000 2.303 122 L HA 0.466 4.805 4.340 -0.002 0.000 0.266 122 L C 0.594 177.468 176.870 0.006 0.000 1.011 122 L CA -1.070 53.815 54.840 0.075 0.000 0.818 122 L CB 1.599 43.688 42.059 0.048 0.000 1.326 122 L HN 0.827 nan 8.230 nan 0.000 0.435 123 K N 1.991 122.414 120.400 0.038 0.000 2.530 123 K HA 0.018 4.337 4.320 -0.002 0.000 0.280 123 K C -2.327 174.255 176.600 -0.030 0.000 1.004 123 K CA -0.879 55.409 56.287 0.002 0.000 1.071 123 K CB 0.454 32.967 32.500 0.022 0.000 0.876 123 K HN 0.151 nan 8.250 nan 0.000 0.487 124 P HA 0.076 nan 4.420 nan 0.000 0.271 124 P C -0.169 177.132 177.300 0.002 0.000 1.220 124 P CA -0.037 63.032 63.100 -0.053 0.000 0.768 124 P CB 1.485 33.132 31.700 -0.089 0.000 0.848 125 G N 2.189 111.002 108.800 0.022 0.000 3.680 125 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.211 125 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.211 125 G C 1.057 175.990 174.900 0.056 0.000 1.509 125 G CA 0.154 45.272 45.100 0.030 0.000 0.868 125 G HN 0.459 nan 8.290 nan 0.000 0.759 126 E N 0.456 120.687 120.200 0.051 0.000 2.028 126 E HA 0.040 4.389 4.350 -0.002 0.000 0.190 126 E C 0.781 177.419 176.600 0.063 0.000 0.984 126 E CA 0.531 56.963 56.400 0.053 0.000 0.800 126 E CB 0.069 29.795 29.700 0.042 0.000 0.758 126 E HN 0.282 nan 8.360 nan 0.000 0.448 127 E N 0.876 121.117 120.200 0.068 0.000 2.417 127 E HA -0.069 4.280 4.350 -0.002 0.000 0.261 127 E C 0.237 176.896 176.600 0.098 0.000 1.000 127 E CA 0.167 56.621 56.400 0.089 0.000 0.919 127 E CB 0.451 30.208 29.700 0.096 0.000 0.955 127 E HN 0.137 nan 8.360 nan 0.000 0.455 128 N N 3.551 122.293 118.700 0.070 0.000 2.331 128 N HA -0.082 4.657 4.740 -0.002 0.000 0.180 128 N C -0.370 175.018 175.510 -0.203 0.000 1.019 128 N CA 0.775 53.789 53.050 -0.059 0.000 0.881 128 N CB -0.006 38.229 38.487 -0.421 0.000 0.972 128 N HN 0.406 nan 8.380 nan 0.000 0.435 129 F N 1.722 121.812 119.950 0.233 0.000 2.449 129 F HA 0.328 4.854 4.527 -0.001 0.000 0.329 129 F C -2.131 173.721 175.800 0.086 0.000 1.245 129 F CA -2.324 55.783 58.000 0.180 0.000 1.193 129 F CB 1.051 40.125 39.000 0.124 0.000 1.425 129 F HN -0.208 nan 8.300 nan 0.000 0.544 130 P HA 0.077 nan 4.420 nan 0.000 0.264 130 P C -0.437 176.894 177.300 0.052 0.000 1.229 130 P CA 0.375 63.529 63.100 0.090 0.000 0.780 130 P CB 1.137 32.873 31.700 0.060 0.000 0.808 131 V N 1.195 121.129 119.914 0.033 0.000 2.815 131 V HA 0.666 4.785 4.120 -0.002 0.000 0.314 131 V C -0.002 176.066 176.094 -0.043 0.000 1.064 131 V CA -1.075 61.217 62.300 -0.013 0.000 0.952 131 V CB 2.042 33.865 31.823 0.000 0.000 1.020 131 V HN 0.471 nan 8.190 nan 0.000 0.439 132 D N 0.426 120.780 120.400 -0.076 0.000 2.569 132 D HA 0.310 4.948 4.640 -0.002 0.000 0.266 132 D C 0.813 177.022 176.300 -0.152 0.000 1.164 132 D CA -0.474 53.465 54.000 -0.101 0.000 1.071 132 D CB 0.693 41.430 40.800 -0.104 0.000 1.183 132 D HN 0.615 nan 8.370 nan 0.000 0.613 133 E N -1.224 118.818 120.200 -0.264 0.000 2.208 133 E HA -0.271 4.078 4.350 -0.002 0.000 0.202 133 E C 0.567 176.909 176.600 -0.431 0.000 1.014 133 E CA 1.645 57.794 56.400 -0.418 0.000 0.819 133 E CB -0.387 28.927 29.700 -0.643 0.000 0.735 133 E HN 0.538 nan 8.360 nan 0.000 0.469 134 H N -1.848 117.194 119.070 -0.048 0.000 2.487 134 H HA 0.335 4.890 4.556 -0.002 0.000 0.290 134 H C 0.831 176.127 175.328 -0.053 0.000 1.081 134 H CA 0.166 56.185 56.048 -0.047 0.000 1.116 134 H CB 1.103 30.834 29.762 -0.052 0.000 1.560 134 H HN 0.241 nan 8.280 nan 0.000 0.548 135 G N 1.126 109.926 108.800 -0.001 0.000 2.143 135 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.248 135 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.248 135 G C -0.091 174.789 174.900 -0.033 0.000 0.991 135 G CA -0.207 44.884 45.100 -0.015 0.000 0.689 135 G HN 0.354 nan 8.290 nan 0.000 0.522 136 K N 0.188 120.557 120.400 -0.051 0.000 2.156 136 K HA 0.633 4.952 4.320 -0.002 0.000 0.271 136 K C 1.055 177.555 176.600 -0.168 0.000 0.995 136 K CA -0.839 55.377 56.287 -0.117 0.000 0.890 136 K CB 1.403 33.820 32.500 -0.138 0.000 1.073 136 K HN 0.190 nan 8.250 nan 0.000 0.454 137 L N 4.083 125.187 121.223 -0.199 0.000 2.578 137 L HA -0.025 4.314 4.340 -0.002 0.000 0.279 137 L C 0.203 176.846 176.870 -0.379 0.000 1.227 137 L CA 0.291 55.016 54.840 -0.192 0.000 0.900 137 L CB -0.140 41.852 42.059 -0.112 0.000 1.144 137 L HN 0.507 nan 8.230 nan 0.000 0.496 138 I N 4.015 124.481 120.570 -0.174 0.000 2.347 138 I HA 0.107 4.276 4.170 -0.002 0.000 0.294 138 I C 0.008 176.156 176.117 0.052 0.000 1.090 138 I CA -0.299 60.916 61.300 -0.143 0.000 1.314 138 I CB -0.128 37.840 38.000 -0.054 0.000 1.423 138 I HN 0.268 nan 8.210 nan 0.000 0.503 139 F N 4.238 124.190 119.950 0.003 0.000 2.418 139 F HA 0.312 4.838 4.527 -0.002 0.000 0.341 139 F C 0.566 176.379 175.800 0.021 0.000 1.120 139 F CA -0.656 57.367 58.000 0.038 0.000 1.232 139 F CB 0.238 39.176 39.000 -0.103 0.000 1.175 139 F HN 0.420 nan 8.300 nan 0.000 0.569 140 D N 0.458 121.029 120.400 0.286 0.000 2.477 140 D HA 0.445 5.084 4.640 -0.002 0.000 0.234 140 D C -1.004 175.396 176.300 0.167 0.000 1.048 140 D CA -0.753 53.355 54.000 0.180 0.000 0.959 140 D CB 1.543 42.420 40.800 0.129 0.000 1.408 140 D HN 0.460 nan 8.370 nan 0.000 0.496 141 R N 0.598 121.186 120.500 0.147 0.000 2.407 141 R HA 0.770 5.109 4.340 -0.002 0.000 0.303 141 R C -0.868 175.523 176.300 0.153 0.000 0.981 141 R CA -1.037 55.132 56.100 0.115 0.000 0.905 141 R CB 1.719 32.058 30.300 0.064 0.000 1.099 141 R HN 0.133 nan 8.270 nan 0.000 0.459 142 V N 0.971 120.957 119.914 0.121 0.000 3.048 142 V HA 0.069 4.188 4.120 -0.002 0.000 0.303 142 V C -1.063 175.073 176.094 0.069 0.000 1.214 142 V CA -0.978 61.391 62.300 0.115 0.000 0.984 142 V CB 2.608 34.544 31.823 0.189 0.000 1.054 142 V HN 0.717 nan 8.190 nan 0.000 0.430 143 D N 2.461 122.893 120.400 0.053 0.000 2.344 143 D HA 0.239 4.878 4.640 -0.002 0.000 0.253 143 D C 1.044 177.395 176.300 0.085 0.000 1.255 143 D CA 0.204 54.235 54.000 0.052 0.000 0.894 143 D CB 0.957 41.781 40.800 0.040 0.000 1.067 143 D HN 0.471 nan 8.370 nan 0.000 0.492 144 L N 2.670 123.943 121.223 0.083 0.000 2.131 144 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 144 L C 2.441 179.433 176.870 0.204 0.000 1.092 144 L CA 0.609 55.532 54.840 0.139 0.000 0.759 144 L CB -0.235 41.883 42.059 0.098 0.000 0.903 144 L HN 0.531 nan 8.230 nan 0.000 0.435 145 C N -0.397 118.995 119.300 0.154 0.000 2.409 145 C HA -0.136 4.322 4.460 -0.002 0.000 0.284 145 C C 2.926 178.040 174.990 0.206 0.000 1.354 145 C CA 0.872 60.002 59.018 0.186 0.000 1.787 145 C CB -1.079 26.727 27.740 0.110 0.000 1.900 145 C HN 0.615 nan 8.230 nan 0.000 0.520 146 A N -0.297 122.616 122.820 0.154 0.000 1.956 146 A HA -0.015 4.304 4.320 -0.002 0.000 0.212 146 A C 2.158 179.820 177.584 0.130 0.000 1.188 146 A CA 1.657 53.766 52.037 0.119 0.000 0.675 146 A CB -0.897 18.148 19.000 0.075 0.000 0.845 146 A HN 0.482 nan 8.150 nan 0.000 0.455 147 T N -0.818 113.832 114.554 0.161 0.000 2.665 147 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 147 T C 1.658 176.465 174.700 0.178 0.000 1.035 147 T CA 1.380 63.581 62.100 0.169 0.000 1.151 147 T CB -0.425 68.562 68.868 0.199 0.000 0.862 147 T HN 0.664 nan 8.240 nan 0.000 0.438 148 W N 2.042 123.391 121.300 0.082 0.000 2.354 148 W HA -0.136 4.524 4.660 -0.001 0.000 0.315 148 W C 2.090 178.658 176.519 0.081 0.000 1.206 148 W CA 1.375 58.767 57.345 0.078 0.000 1.290 148 W CB -0.240 29.265 29.460 0.075 0.000 1.152 148 W HN 0.401 nan 8.180 nan 0.000 0.489 149 E N 0.153 120.399 120.200 0.076 0.000 2.130 149 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 149 E C 2.263 178.817 176.600 -0.076 0.000 0.998 149 E CA 1.579 57.972 56.400 -0.012 0.000 0.806 149 E CB -0.381 29.354 29.700 0.057 0.000 0.738 149 E HN 0.271 nan 8.360 nan 0.000 0.459 150 A N 0.990 123.786 122.820 -0.040 0.000 1.897 150 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 150 A C 2.133 179.671 177.584 -0.077 0.000 1.181 150 A CA 0.922 52.943 52.037 -0.026 0.000 0.620 150 A CB -0.243 18.775 19.000 0.031 0.000 0.821 150 A HN 0.097 nan 8.150 nan 0.000 0.443 151 M N -0.090 119.413 119.600 -0.161 0.000 2.108 151 M HA -0.221 4.257 4.480 -0.002 0.000 0.257 151 M C 1.841 177.940 176.300 -0.335 0.000 1.071 151 M CA 1.694 56.824 55.300 -0.282 0.000 1.093 151 M CB -1.474 30.761 32.600 -0.609 0.000 1.345 151 M HN 0.538 nan 8.290 nan 0.000 0.403 152 E N -0.020 119.944 120.200 -0.394 0.000 2.150 152 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 152 E C 2.001 178.597 176.600 -0.007 0.000 0.985 152 E CA 0.952 57.248 56.400 -0.175 0.000 0.814 152 E CB 0.046 29.656 29.700 -0.149 0.000 0.752 152 E HN 0.533 nan 8.360 nan 0.000 0.466 153 K N -0.129 120.247 120.400 -0.040 0.000 2.228 153 K HA -0.026 4.293 4.320 -0.002 0.000 0.202 153 K C 2.163 178.754 176.600 -0.015 0.000 1.051 153 K CA 0.671 56.955 56.287 -0.005 0.000 0.960 153 K CB 0.025 32.519 32.500 -0.009 0.000 0.743 153 K HN 0.142 nan 8.250 nan 0.000 0.458 154 C N 1.396 120.673 119.300 -0.037 0.000 2.425 154 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 154 C C 2.561 177.515 174.990 -0.059 0.000 1.280 154 C CA 0.721 59.711 59.018 -0.046 0.000 1.744 154 C CB -0.455 27.260 27.740 -0.041 0.000 1.989 154 C HN 0.479 nan 8.230 nan 0.000 0.491 155 K N 0.744 121.098 120.400 -0.076 0.000 2.057 155 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 155 K C 1.510 178.059 176.600 -0.085 0.000 1.049 155 K CA 1.679 57.890 56.287 -0.126 0.000 0.931 155 K CB -0.182 32.160 32.500 -0.264 0.000 0.714 155 K HN 0.389 nan 8.250 nan 0.000 0.440 156 D N 0.197 120.596 120.400 -0.002 0.000 2.144 156 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 156 D C 1.577 177.874 176.300 -0.005 0.000 0.978 156 D CA 1.167 55.188 54.000 0.034 0.000 0.833 156 D CB -0.020 40.826 40.800 0.077 0.000 0.961 156 D HN 0.347 nan 8.370 nan 0.000 0.470 157 A N -0.050 122.760 122.820 -0.016 0.000 2.209 157 A HA 0.269 4.588 4.320 -0.002 0.000 0.212 157 A C 1.814 179.377 177.584 -0.036 0.000 1.158 157 A CA 1.338 53.361 52.037 -0.023 0.000 0.742 157 A CB -0.364 18.623 19.000 -0.021 0.000 0.790 157 A HN 0.272 nan 8.150 nan 0.000 0.472 158 G N -1.274 107.494 108.800 -0.053 0.000 2.143 158 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.248 158 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.248 158 G C 0.735 175.609 174.900 -0.045 0.000 0.991 158 G CA 0.548 45.604 45.100 -0.072 0.000 0.689 158 G HN 0.455 nan 8.290 nan 0.000 0.522 159 L N -0.683 120.518 121.223 -0.036 0.000 2.240 159 L HA 0.235 4.574 4.340 -0.002 0.000 0.211 159 L C 1.530 178.396 176.870 -0.006 0.000 1.106 159 L CA 1.561 56.388 54.840 -0.022 0.000 0.793 159 L CB 0.165 42.183 42.059 -0.068 0.000 0.927 159 L HN 0.382 nan 8.230 nan 0.000 0.446 160 T N -1.575 112.963 114.554 -0.026 0.000 2.903 160 T HA 0.269 4.618 4.350 -0.002 0.000 0.299 160 T C 0.449 175.130 174.700 -0.031 0.000 1.093 160 T CA -0.644 61.460 62.100 0.007 0.000 1.002 160 T CB 2.103 70.974 68.868 0.005 0.000 1.127 160 T HN -0.041 nan 8.240 nan 0.000 0.488 161 K N 1.133 121.524 120.400 -0.015 0.000 2.242 161 K HA 0.282 4.601 4.320 -0.002 0.000 0.200 161 K C 0.297 176.850 176.600 -0.077 0.000 1.050 161 K CA 0.248 56.488 56.287 -0.077 0.000 0.981 161 K CB 0.361 32.818 32.500 -0.072 0.000 0.795 161 K HN 0.404 nan 8.250 nan 0.000 0.477 162 S N 0.440 116.127 115.700 -0.023 0.000 2.599 162 S HA 0.537 5.006 4.470 -0.002 0.000 0.287 162 S C -0.677 173.941 174.600 0.031 0.000 1.105 162 S CA -0.933 57.265 58.200 -0.003 0.000 0.899 162 S CB 1.928 65.181 63.200 0.087 0.000 1.100 162 S HN 0.233 nan 8.310 nan 0.000 0.482 163 I N -0.962 119.626 120.570 0.030 0.000 2.569 163 I HA 1.020 5.189 4.170 -0.002 0.000 0.296 163 I C 0.143 176.404 176.117 0.240 0.000 1.028 163 I CA -0.699 60.647 61.300 0.077 0.000 1.082 163 I CB 1.771 39.689 38.000 -0.137 0.000 1.264 163 I HN 0.744 nan 8.210 nan 0.000 0.429 164 G N 3.669 112.614 108.800 0.241 0.000 2.871 164 G HA2 0.735 4.694 3.960 -0.002 0.000 0.282 164 G HA3 0.735 4.694 3.960 -0.002 0.000 0.282 164 G C -0.959 174.006 174.900 0.108 0.000 1.212 164 G CA -0.094 45.145 45.100 0.232 0.000 0.812 164 G HN 1.121 nan 8.290 nan 0.000 0.547 165 V N -3.239 116.597 119.914 -0.130 0.000 3.182 165 V HA 0.947 5.066 4.120 -0.002 0.000 0.308 165 V C -0.696 175.250 176.094 -0.246 0.000 1.240 165 V CA -0.450 61.630 62.300 -0.367 0.000 1.063 165 V CB 1.422 32.590 31.823 -1.091 0.000 1.076 165 V HN 1.442 nan 8.190 nan 0.000 0.446 166 S N 1.380 116.963 115.700 -0.195 0.000 2.572 166 S HA 0.573 5.042 4.470 -0.002 0.000 0.274 166 S C -0.233 174.425 174.600 0.097 0.000 1.150 166 S CA 0.079 58.261 58.200 -0.030 0.000 0.944 166 S CB 0.705 63.853 63.200 -0.087 0.000 1.071 166 S HN 1.390 nan 8.310 nan 0.000 0.479 167 N N 1.372 120.177 118.700 0.175 0.000 2.829 167 N HA -0.135 4.604 4.740 -0.002 0.000 0.250 167 N C -0.982 174.657 175.510 0.216 0.000 1.090 167 N CA 0.752 53.927 53.050 0.209 0.000 0.781 167 N CB -1.570 36.893 38.487 -0.040 0.000 1.124 167 N HN 0.470 nan 8.380 nan 0.000 0.559 168 F N 1.925 121.838 119.950 -0.061 0.000 2.418 168 F HA 0.230 4.756 4.527 -0.001 0.000 0.341 168 F C 1.615 177.373 175.800 -0.070 0.000 1.120 168 F CA -0.925 57.015 58.000 -0.101 0.000 1.232 168 F CB 0.431 39.376 39.000 -0.093 0.000 1.175 168 F HN 0.114 nan 8.300 nan 0.000 0.569 169 N N 1.432 120.109 118.700 -0.037 0.000 2.405 169 N HA 0.089 4.828 4.740 -0.002 0.000 0.269 169 N C 0.574 175.995 175.510 -0.148 0.000 1.249 169 N CA -0.407 52.596 53.050 -0.079 0.000 0.974 169 N CB -0.188 38.190 38.487 -0.181 0.000 1.204 169 N HN 0.617 nan 8.380 nan 0.000 0.565 170 Y N -1.029 119.060 120.300 -0.351 0.000 2.314 170 Y HA 0.178 4.727 4.550 -0.002 0.000 0.293 170 Y C 1.863 177.439 175.900 -0.541 0.000 1.129 170 Y CA 0.867 58.583 58.100 -0.639 0.000 1.201 170 Y CB -0.152 37.701 38.460 -1.013 0.000 0.999 170 Y HN 0.390 nan 8.280 nan 0.000 0.541 171 R N 0.530 120.263 120.500 -1.279 0.000 2.066 171 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 171 R C 2.365 178.405 176.300 -0.432 0.000 1.131 171 R CA 2.034 57.581 56.100 -0.921 0.000 0.955 171 R CB -0.359 29.476 30.300 -0.774 0.000 0.851 171 R HN 0.512 nan 8.270 nan 0.000 0.432 172 Q N 0.565 120.155 119.800 -0.349 0.000 2.061 172 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 172 Q C 2.253 178.276 176.000 0.039 0.000 0.984 172 Q CA 1.449 57.118 55.803 -0.224 0.000 0.846 172 Q CB -0.265 28.195 28.738 -0.462 0.000 0.902 172 Q HN 0.322 nan 8.270 nan 0.000 0.421 173 L N 0.770 122.057 121.223 0.106 0.000 1.990 173 L HA -0.251 4.088 4.340 -0.002 0.000 0.213 173 L C 2.512 179.432 176.870 0.084 0.000 1.072 173 L CA 1.101 56.025 54.840 0.140 0.000 0.755 173 L CB -0.560 41.636 42.059 0.228 0.000 0.889 173 L HN 0.246 nan 8.230 nan 0.000 0.432 174 E N -0.177 120.049 120.200 0.044 0.000 2.065 174 E HA -0.319 4.030 4.350 -0.002 0.000 0.201 174 E C 2.196 178.799 176.600 0.005 0.000 1.016 174 E CA 1.808 58.250 56.400 0.069 0.000 0.818 174 E CB -0.409 29.282 29.700 -0.015 0.000 0.749 174 E HN 0.471 nan 8.360 nan 0.000 0.453 175 M N -0.089 119.482 119.600 -0.048 0.000 2.146 175 M HA -0.242 4.237 4.480 -0.002 0.000 0.256 175 M C 2.029 178.306 176.300 -0.039 0.000 1.075 175 M CA 1.298 56.571 55.300 -0.044 0.000 1.082 175 M CB -0.122 32.442 32.600 -0.059 0.000 1.355 175 M HN 0.096 nan 8.290 nan 0.000 0.402 176 I N -0.343 120.183 120.570 -0.073 0.000 2.235 176 I HA -0.196 3.973 4.170 -0.002 0.000 0.241 176 I C 2.210 178.230 176.117 -0.161 0.000 1.085 176 I CA 1.467 62.648 61.300 -0.198 0.000 1.378 176 I CB -1.363 36.345 38.000 -0.486 0.000 1.076 176 I HN 0.326 nan 8.210 nan 0.000 0.415 177 L N 0.850 122.011 121.223 -0.103 0.000 2.131 177 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 177 L C 1.457 178.324 176.870 -0.005 0.000 1.092 177 L CA 1.141 55.955 54.840 -0.044 0.000 0.759 177 L CB -0.672 41.397 42.059 0.017 0.000 0.903 177 L HN 0.316 nan 8.230 nan 0.000 0.435 178 N N 0.089 118.792 118.700 0.005 0.000 2.322 178 N HA -0.010 4.729 4.740 -0.002 0.000 0.194 178 N C 0.458 175.975 175.510 0.011 0.000 1.126 178 N CA 0.205 53.264 53.050 0.014 0.000 0.845 178 N CB 0.012 38.510 38.487 0.019 0.000 0.976 178 N HN 0.301 nan 8.380 nan 0.000 0.475 179 K N 2.506 122.912 120.400 0.009 0.000 2.451 179 K HA 0.087 4.406 4.320 -0.002 0.000 0.280 179 K C -2.365 174.254 176.600 0.032 0.000 1.020 179 K CA -1.128 55.176 56.287 0.028 0.000 1.008 179 K CB 0.480 33.011 32.500 0.052 0.000 0.917 179 K HN -0.119 nan 8.250 nan 0.000 0.478 180 P HA 0.039 nan 4.420 nan 0.000 0.263 180 P C 0.248 177.565 177.300 0.029 0.000 1.195 180 P CA 0.570 63.684 63.100 0.023 0.000 0.762 180 P CB 0.696 32.407 31.700 0.019 0.000 0.799 181 G N 1.863 110.674 108.800 0.019 0.000 2.143 181 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.249 181 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.249 181 G C -0.015 174.895 174.900 0.016 0.000 0.981 181 G CA -0.144 44.962 45.100 0.010 0.000 0.665 181 G HN 0.635 nan 8.290 nan 0.000 0.528 182 L N 0.298 121.546 121.223 0.042 0.000 2.653 182 L HA 0.362 4.701 4.340 -0.002 0.000 0.288 182 L C 1.458 178.330 176.870 0.002 0.000 1.243 182 L CA 2.029 56.915 54.840 0.076 0.000 0.906 182 L CB 0.566 42.672 42.059 0.078 0.000 1.154 182 L HN 0.317 nan 8.230 nan 0.000 0.498 183 K N 3.261 123.632 120.400 -0.047 0.000 2.286 183 K HA 0.131 4.450 4.320 -0.002 0.000 0.203 183 K C -0.692 175.653 176.600 -0.425 0.000 1.078 183 K CA 0.101 56.181 56.287 -0.344 0.000 0.957 183 K CB 0.322 32.467 32.500 -0.592 0.000 1.018 183 K HN 0.573 nan 8.250 nan 0.000 0.484 184 Y N 1.852 122.283 120.300 0.218 0.000 2.338 184 Y HA 0.351 4.898 4.550 -0.005 0.000 0.333 184 Y C -0.818 175.338 175.900 0.426 0.000 0.968 184 Y CA -1.306 56.942 58.100 0.246 0.000 1.123 184 Y CB 1.493 40.054 38.460 0.169 0.000 1.165 184 Y HN -0.197 nan 8.280 nan 0.000 0.452 185 K N 4.591 125.214 120.400 0.371 0.000 2.485 185 K HA 0.124 4.443 4.320 -0.002 0.000 0.277 185 K C -2.484 174.300 176.600 0.307 0.000 0.990 185 K CA -1.436 54.978 56.287 0.211 0.000 0.994 185 K CB -0.019 32.533 32.500 0.086 0.000 0.906 185 K HN 0.290 nan 8.250 nan 0.000 0.488 186 P HA -0.126 nan 4.420 nan 0.000 0.264 186 P C 0.724 178.080 177.300 0.092 0.000 1.183 186 P CA 0.027 63.195 63.100 0.113 0.000 0.763 186 P CB 0.464 32.003 31.700 -0.268 0.000 0.807 187 V N 1.034 121.022 119.914 0.123 0.000 3.129 187 V HA 0.028 4.147 4.120 -0.002 0.000 0.259 187 V C 0.734 176.845 176.094 0.029 0.000 1.116 187 V CA 0.969 63.308 62.300 0.065 0.000 1.127 187 V CB -1.100 30.765 31.823 0.070 0.000 0.742 187 V HN 0.732 nan 8.190 nan 0.000 0.474 188 C N -0.764 118.551 119.300 0.025 0.000 3.285 188 C HA 0.767 5.226 4.460 -0.002 0.000 0.325 188 C C -1.071 173.910 174.990 -0.015 0.000 1.304 188 C CA -0.770 58.256 59.018 0.013 0.000 1.319 188 C CB 0.969 28.730 27.740 0.034 0.000 1.640 188 C HN 0.405 nan 8.230 nan 0.000 0.477 189 N N 1.356 120.058 118.700 0.002 0.000 2.448 189 N HA 0.358 5.096 4.740 -0.002 0.000 0.279 189 N C -1.179 174.362 175.510 0.052 0.000 1.025 189 N CA 0.072 53.122 53.050 -0.001 0.000 0.898 189 N CB 1.787 40.297 38.487 0.038 0.000 1.303 189 N HN 0.941 nan 8.380 nan 0.000 0.495 190 Q N 3.318 123.159 119.800 0.068 0.000 2.322 190 Q HA 0.543 4.882 4.340 -0.002 0.000 0.256 190 Q C -0.807 175.344 176.000 0.252 0.000 0.960 190 Q CA -0.566 55.327 55.803 0.151 0.000 0.934 190 Q CB 0.623 29.440 28.738 0.131 0.000 1.200 190 Q HN 0.499 nan 8.270 nan 0.000 0.435 191 V N 0.225 120.251 119.914 0.187 0.000 3.181 191 V HA 0.499 4.618 4.120 -0.002 0.000 0.308 191 V C -0.613 175.179 176.094 -0.504 0.000 1.214 191 V CA -1.254 61.066 62.300 0.033 0.000 1.053 191 V CB 1.719 33.565 31.823 0.038 0.000 1.069 191 V HN 0.852 nan 8.190 nan 0.000 0.441 192 E N 0.111 119.834 120.200 -0.795 0.000 2.480 192 E HA 0.285 4.634 4.350 -0.002 0.000 0.258 192 E C -1.095 175.266 176.600 -0.397 0.000 0.984 192 E CA 0.093 56.051 56.400 -0.737 0.000 0.930 192 E CB 0.559 29.972 29.700 -0.479 0.000 0.936 192 E HN 0.889 nan 8.360 nan 0.000 0.466 193 C N 7.274 126.402 119.300 -0.286 0.000 2.551 193 C HA 0.537 4.996 4.460 -0.002 0.000 0.332 193 C C -1.157 173.781 174.990 -0.085 0.000 1.139 193 C CA -0.357 58.531 59.018 -0.217 0.000 1.328 193 C CB 0.511 28.179 27.740 -0.120 0.000 1.903 193 C HN 0.953 nan 8.230 nan 0.000 0.459 194 H N 2.462 121.552 119.070 0.034 0.000 2.902 194 H HA 0.376 4.931 4.556 -0.002 0.000 0.297 194 H C -2.799 172.602 175.328 0.122 0.000 1.406 194 H CA -1.139 54.952 56.048 0.071 0.000 1.134 194 H CB 0.420 30.200 29.762 0.029 0.000 1.833 194 H HN 0.082 nan 8.280 nan 0.000 0.527 195 P HA -0.110 nan 4.420 nan 0.000 0.219 195 P C 0.902 178.384 177.300 0.303 0.000 1.146 195 P CA 1.366 64.528 63.100 0.102 0.000 0.808 195 P CB -0.025 31.597 31.700 -0.130 0.000 0.779 196 Y N -1.712 118.780 120.300 0.321 0.000 2.517 196 Y HA 0.259 4.808 4.550 -0.002 0.000 0.281 196 Y C 1.222 177.168 175.900 0.078 0.000 1.125 196 Y CA -0.110 58.138 58.100 0.245 0.000 1.283 196 Y CB -0.293 38.368 38.460 0.335 0.000 1.042 196 Y HN -0.116 nan 8.280 nan 0.000 0.547 197 L N 1.353 122.579 121.223 0.005 0.000 2.475 197 L HA 0.290 4.629 4.340 -0.002 0.000 0.253 197 L C 0.628 177.367 176.870 -0.219 0.000 1.483 197 L CA -0.003 54.689 54.840 -0.246 0.000 0.869 197 L CB -0.109 41.649 42.059 -0.503 0.000 1.086 197 L HN 0.162 nan 8.230 nan 0.000 0.514 198 N N -0.053 118.618 118.700 -0.048 0.000 2.461 198 N HA -0.061 4.678 4.740 -0.002 0.000 0.188 198 N C -0.273 175.218 175.510 -0.031 0.000 1.134 198 N CA -0.150 52.917 53.050 0.028 0.000 0.878 198 N CB 0.137 38.721 38.487 0.162 0.000 0.972 198 N HN 0.543 nan 8.380 nan 0.000 0.456 199 Q N -0.351 119.409 119.800 -0.067 0.000 2.480 199 Q HA -0.248 4.091 4.340 -0.002 0.000 0.265 199 Q C 0.822 176.783 176.000 -0.066 0.000 1.072 199 Q CA 0.917 56.681 55.803 -0.065 0.000 1.018 199 Q CB -1.887 26.813 28.738 -0.064 0.000 1.433 199 Q HN 0.721 nan 8.270 nan 0.000 0.513 200 M N 0.041 119.594 119.600 -0.078 0.000 2.082 200 M HA -0.227 4.252 4.480 -0.002 0.000 0.258 200 M C 1.770 177.976 176.300 -0.157 0.000 1.069 200 M CA 2.022 57.265 55.300 -0.094 0.000 1.102 200 M CB 0.042 32.595 32.600 -0.078 0.000 1.336 200 M HN 0.243 nan 8.290 nan 0.000 0.404 201 K N 0.050 120.282 120.400 -0.280 0.000 2.025 201 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 201 K C 1.972 178.344 176.600 -0.380 0.000 1.049 201 K CA 1.411 57.357 56.287 -0.568 0.000 0.933 201 K CB -0.512 31.248 32.500 -1.233 0.000 0.714 201 K HN 0.298 nan 8.250 nan 0.000 0.438 202 L N 1.617 122.771 121.223 -0.115 0.000 2.046 202 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 202 L C 2.129 179.104 176.870 0.174 0.000 1.077 202 L CA 1.285 56.261 54.840 0.227 0.000 0.747 202 L CB -0.545 41.658 42.059 0.239 0.000 0.896 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 L N -0.496 120.754 121.223 0.046 0.000 2.012 203 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 203 L C 2.080 178.957 176.870 0.012 0.000 1.073 203 L CA 2.038 56.888 54.840 0.017 0.000 0.748 203 L CB -1.022 41.014 42.059 -0.037 0.000 0.891 203 L HN 0.302 nan 8.230 nan 0.000 0.431 204 D N -1.057 119.334 120.400 -0.014 0.000 2.144 204 D HA -0.232 4.407 4.640 -0.002 0.000 0.199 204 D C 2.007 178.318 176.300 0.017 0.000 0.984 204 D CA 1.547 55.532 54.000 -0.025 0.000 0.834 204 D CB -0.269 40.492 40.800 -0.065 0.000 0.955 204 D HN 0.448 nan 8.370 nan 0.000 0.465 205 F N 1.247 121.174 119.950 -0.039 0.000 2.102 205 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 205 F C 2.320 178.134 175.800 0.024 0.000 1.105 205 F CA 1.182 59.191 58.000 0.014 0.000 1.239 205 F CB -0.421 38.642 39.000 0.105 0.000 0.991 205 F HN -0.027 nan 8.300 nan 0.000 0.474 206 C N 1.432 120.761 119.300 0.049 0.000 2.393 206 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 206 C C 2.720 177.606 174.990 -0.173 0.000 1.215 206 C CA 1.572 60.546 59.018 -0.074 0.000 1.743 206 C CB -1.226 26.556 27.740 0.070 0.000 2.044 206 C HN 0.473 nan 8.230 nan 0.000 0.464 207 K N 1.370 121.703 120.400 -0.113 0.000 2.063 207 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 207 K C 2.221 178.734 176.600 -0.145 0.000 1.048 207 K CA 1.887 58.110 56.287 -0.106 0.000 0.928 207 K CB -0.420 32.035 32.500 -0.075 0.000 0.713 207 K HN 0.663 nan 8.250 nan 0.000 0.442 208 S N 1.028 116.612 115.700 -0.193 0.000 2.419 208 S HA -0.084 4.385 4.470 -0.002 0.000 0.233 208 S C 1.418 175.872 174.600 -0.244 0.000 1.016 208 S CA 0.988 59.067 58.200 -0.201 0.000 0.974 208 S CB 0.035 63.113 63.200 -0.203 0.000 0.786 208 S HN 0.091 nan 8.310 nan 0.000 0.492 209 K N 0.859 121.052 120.400 -0.345 0.000 2.397 209 K HA 0.206 4.525 4.320 -0.002 0.000 0.202 209 K C -0.076 176.420 176.600 -0.173 0.000 1.022 209 K CA 0.360 56.471 56.287 -0.293 0.000 1.141 209 K CB -0.239 31.989 32.500 -0.454 0.000 0.857 209 K HN 0.325 nan 8.250 nan 0.000 0.514 210 D N 0.825 121.142 120.400 -0.139 0.000 2.835 210 D HA -0.168 4.471 4.640 -0.002 0.000 0.230 210 D C -0.923 175.333 176.300 -0.073 0.000 1.130 210 D CA 0.495 54.442 54.000 -0.087 0.000 0.738 210 D CB -1.324 39.438 40.800 -0.063 0.000 1.090 210 D HN 0.292 nan 8.370 nan 0.000 0.433 211 I N 0.164 120.683 120.570 -0.085 0.000 2.406 211 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 211 I C 0.614 176.711 176.117 -0.033 0.000 0.999 211 I CA -1.163 60.107 61.300 -0.051 0.000 1.124 211 I CB 2.012 39.983 38.000 -0.048 0.000 1.289 211 I HN -0.275 nan 8.210 nan 0.000 0.441 212 V N 6.852 126.755 119.914 -0.019 0.000 2.530 212 V HA 0.170 4.289 4.120 -0.002 0.000 0.282 212 V C 0.141 176.238 176.094 0.005 0.000 1.048 212 V CA -0.376 61.916 62.300 -0.012 0.000 0.997 212 V CB 1.569 33.384 31.823 -0.013 0.000 0.987 212 V HN 0.475 nan 8.190 nan 0.000 0.477 213 L N 6.238 127.463 121.223 0.004 0.000 2.290 213 L HA 0.490 4.828 4.340 -0.002 0.000 0.284 213 L C -0.545 176.336 176.870 0.018 0.000 1.078 213 L CA -0.021 54.828 54.840 0.016 0.000 0.815 213 L CB 1.209 43.271 42.059 0.004 0.000 1.162 213 L HN 0.450 nan 8.230 nan 0.000 0.435 214 V N 5.188 125.129 119.914 0.044 0.000 2.448 214 V HA 0.638 4.757 4.120 -0.002 0.000 0.295 214 V C 0.221 176.364 176.094 0.083 0.000 1.025 214 V CA -0.564 61.777 62.300 0.067 0.000 0.859 214 V CB 1.430 33.314 31.823 0.101 0.000 0.988 214 V HN 0.874 nan 8.190 nan 0.000 0.431 215 A N 5.231 128.087 122.820 0.059 0.000 2.312 215 A HA 0.905 5.224 4.320 -0.002 0.000 0.326 215 A C -0.866 176.794 177.584 0.126 0.000 1.172 215 A CA -0.393 51.666 52.037 0.036 0.000 0.821 215 A CB 0.762 19.758 19.000 -0.006 0.000 1.166 215 A HN 1.067 nan 8.150 nan 0.000 0.493 216 Y N -1.309 119.015 120.300 0.040 0.000 2.698 216 Y HA 0.668 5.217 4.550 -0.002 0.000 0.332 216 Y C 0.828 176.778 175.900 0.085 0.000 1.119 216 Y CA -1.027 57.099 58.100 0.043 0.000 1.109 216 Y CB 0.641 39.130 38.460 0.048 0.000 1.308 216 Y HN 1.632 nan 8.280 nan 0.000 0.499 217 G N 0.365 109.312 108.800 0.244 0.000 2.283 217 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.280 217 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.280 217 G C 0.491 175.464 174.900 0.121 0.000 1.029 217 G CA 0.609 45.796 45.100 0.146 0.000 0.840 217 G HN 0.940 nan 8.290 nan 0.000 0.505 218 V N -0.651 119.312 119.914 0.082 0.000 2.759 218 V HA 0.079 4.198 4.120 -0.002 0.000 0.256 218 V C 2.144 178.245 176.094 0.011 0.000 1.080 218 V CA 2.115 64.460 62.300 0.074 0.000 1.101 218 V CB -0.002 31.851 31.823 0.049 0.000 0.698 218 V HN 0.542 nan 8.190 nan 0.000 0.477 219 L N -0.344 120.840 121.223 -0.066 0.000 2.910 219 L HA 0.492 4.831 4.340 -0.002 0.000 0.252 219 L C 1.031 177.723 176.870 -0.297 0.000 1.195 219 L CA 0.249 55.001 54.840 -0.148 0.000 1.003 219 L CB -0.252 41.743 42.059 -0.107 0.000 1.328 219 L HN 0.410 nan 8.230 nan 0.000 0.540 228 V N 1.873 122.019 119.914 0.387 0.000 2.255 228 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 228 V C 1.868 177.962 176.094 -0.000 0.000 1.051 228 V CA 2.747 65.176 62.300 0.214 0.000 1.018 228 V CB -0.765 31.185 31.823 0.212 0.000 0.641 228 V HN 0.140 nan 8.190 nan 0.000 0.445 229 D N -0.781 119.633 120.400 0.023 0.000 2.123 229 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 229 D C 2.206 178.461 176.300 -0.076 0.000 0.992 229 D CA 1.473 55.472 54.000 -0.002 0.000 0.833 229 D CB -0.285 40.536 40.800 0.035 0.000 0.954 229 D HN 0.490 nan 8.370 nan 0.000 0.455 230 Q N -0.179 119.532 119.800 -0.148 0.000 2.224 230 Q HA -0.070 4.269 4.340 -0.002 0.000 0.203 230 Q C 1.015 176.816 176.000 -0.333 0.000 0.970 230 Q CA 0.865 56.536 55.803 -0.220 0.000 0.865 230 Q CB 0.218 28.807 28.738 -0.248 0.000 0.922 230 Q HN 0.273 nan 8.270 nan 0.000 0.445 231 N N -0.025 118.385 118.700 -0.483 0.000 2.181 231 N HA 0.026 4.765 4.740 -0.002 0.000 0.207 231 N C -0.040 175.281 175.510 -0.316 0.000 1.182 231 N CA 0.313 53.018 53.050 -0.575 0.000 0.893 231 N CB 0.820 38.536 38.487 -1.285 0.000 1.032 231 N HN 0.100 nan 8.380 nan 0.000 0.513 232 S N 1.873 117.455 115.700 -0.195 0.000 2.572 232 S HA 0.218 4.687 4.470 -0.002 0.000 0.267 232 S C -2.508 172.060 174.600 -0.054 0.000 1.361 232 S CA -0.852 57.302 58.200 -0.077 0.000 1.009 232 S CB -0.206 62.980 63.200 -0.023 0.000 0.888 232 S HN -0.046 nan 8.310 nan 0.000 0.553 233 P HA 0.170 nan 4.420 nan 0.000 0.263 233 P C -0.419 176.899 177.300 0.029 0.000 1.175 233 P CA -0.112 62.993 63.100 0.008 0.000 0.761 233 P CB 0.315 32.038 31.700 0.039 0.000 0.794 234 V N 4.377 124.288 119.914 -0.005 0.000 2.966 234 V HA 0.176 4.295 4.120 -0.002 0.000 0.317 234 V C 1.578 177.653 176.094 -0.033 0.000 1.070 234 V CA -0.525 61.752 62.300 -0.039 0.000 1.008 234 V CB 1.489 33.242 31.823 -0.117 0.000 1.070 234 V HN 0.567 nan 8.190 nan 0.000 0.457 235 L N 2.988 124.129 121.223 -0.136 0.000 1.997 235 L HA -0.194 4.145 4.340 -0.002 0.000 0.216 235 L C 1.821 178.522 176.870 -0.282 0.000 1.074 235 L CA 2.296 56.952 54.840 -0.306 0.000 0.763 235 L CB -0.191 41.550 42.059 -0.529 0.000 0.890 235 L HN 0.737 nan 8.230 nan 0.000 0.434 236 L N -0.606 120.488 121.223 -0.216 0.000 2.291 236 L HA -0.145 4.194 4.340 -0.002 0.000 0.214 236 L C 1.617 178.430 176.870 -0.095 0.000 1.120 236 L CA 0.415 55.163 54.840 -0.153 0.000 0.799 236 L CB -0.746 41.236 42.059 -0.129 0.000 0.925 236 L HN 0.276 nan 8.230 nan 0.000 0.446 237 D N 0.411 120.767 120.400 -0.074 0.000 2.403 237 D HA -0.125 4.514 4.640 -0.002 0.000 0.227 237 D C 0.856 177.151 176.300 -0.008 0.000 0.995 237 D CA 0.543 54.523 54.000 -0.034 0.000 0.928 237 D CB -0.278 40.510 40.800 -0.019 0.000 0.887 237 D HN 0.287 nan 8.370 nan 0.000 0.529 238 E N 1.102 121.290 120.200 -0.020 0.000 2.493 238 E HA -0.022 4.327 4.350 -0.002 0.000 0.255 238 E C -1.760 174.851 176.600 0.019 0.000 0.999 238 E CA -1.035 55.383 56.400 0.029 0.000 0.934 238 E CB 1.129 30.816 29.700 -0.023 0.000 0.940 238 E HN -0.068 nan 8.360 nan 0.000 0.473 239 P HA -0.231 nan 4.420 nan 0.000 0.215 239 P C 1.343 178.654 177.300 0.019 0.000 1.157 239 P CA 1.455 64.570 63.100 0.024 0.000 0.874 239 P CB -0.028 31.689 31.700 0.029 0.000 0.790 240 V N -1.049 118.880 119.914 0.025 0.000 2.515 240 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 240 V C 1.957 178.054 176.094 0.005 0.000 1.058 240 V CA 1.660 63.969 62.300 0.016 0.000 1.064 240 V CB -1.293 30.539 31.823 0.016 0.000 0.675 240 V HN 0.004 nan 8.190 nan 0.000 0.461 241 L N 0.773 121.985 121.223 -0.018 0.000 2.141 241 L HA 0.034 4.373 4.340 -0.002 0.000 0.209 241 L C 2.813 179.677 176.870 -0.010 0.000 1.094 241 L CA 1.492 56.313 54.840 -0.030 0.000 0.763 241 L CB -1.347 40.668 42.059 -0.074 0.000 0.908 241 L HN 0.516 nan 8.230 nan 0.000 0.437 242 G N -0.537 108.257 108.800 -0.010 0.000 2.440 242 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 242 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 242 G C 1.725 176.630 174.900 0.008 0.000 1.154 242 G CA 1.033 46.130 45.100 -0.005 0.000 0.767 242 G HN 0.371 nan 8.290 nan 0.000 0.552 243 S N -0.113 115.597 115.700 0.018 0.000 2.395 243 S HA 0.070 4.539 4.470 -0.002 0.000 0.225 243 S C 2.245 176.877 174.600 0.053 0.000 1.027 243 S CA 0.810 59.024 58.200 0.024 0.000 0.965 243 S CB -0.174 63.038 63.200 0.020 0.000 0.812 243 S HN 0.315 nan 8.310 nan 0.000 0.482 244 M N 1.335 120.989 119.600 0.090 0.000 2.229 244 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 244 M C 2.224 178.676 176.300 0.254 0.000 1.063 244 M CA 1.162 56.590 55.300 0.214 0.000 1.114 244 M CB -0.330 32.383 32.600 0.188 0.000 1.387 244 M HN 0.423 nan 8.290 nan 0.000 0.420 245 A N 0.453 123.331 122.820 0.098 0.000 1.858 245 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 245 A C 2.036 179.640 177.584 0.033 0.000 1.190 245 A CA 1.913 53.973 52.037 0.038 0.000 0.617 245 A CB -0.535 18.459 19.000 -0.009 0.000 0.827 245 A HN 0.445 nan 8.150 nan 0.000 0.443 246 K N -0.403 120.009 120.400 0.019 0.000 2.057 246 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 246 K C 2.184 178.773 176.600 -0.019 0.000 1.049 246 K CA 1.572 57.856 56.287 -0.005 0.000 0.931 246 K CB -0.140 32.354 32.500 -0.010 0.000 0.714 246 K HN 0.533 nan 8.250 nan 0.000 0.440 247 K N 0.028 120.420 120.400 -0.013 0.000 2.209 247 K HA -0.171 4.148 4.320 -0.002 0.000 0.204 247 K C 0.871 177.313 176.600 -0.264 0.000 1.048 247 K CA 1.456 57.667 56.287 -0.127 0.000 0.940 247 K CB 0.082 32.501 32.500 -0.136 0.000 0.729 247 K HN 0.201 nan 8.250 nan 0.000 0.451 248 Y N 0.117 120.375 120.300 -0.070 0.000 2.481 248 Y HA 0.195 4.744 4.550 -0.002 0.000 0.247 248 Y C -0.247 175.553 175.900 -0.168 0.000 1.151 248 Y CA -0.326 57.705 58.100 -0.115 0.000 1.238 248 Y CB 0.298 38.656 38.460 -0.170 0.000 1.179 248 Y HN 0.125 nan 8.280 nan 0.000 0.524 249 N N 1.041 119.731 118.700 -0.016 0.000 2.708 249 N HA -0.217 4.522 4.740 -0.002 0.000 0.251 249 N C -0.495 174.943 175.510 -0.120 0.000 1.017 249 N CA 0.507 53.523 53.050 -0.057 0.000 0.742 249 N CB -0.563 37.892 38.487 -0.052 0.000 0.943 249 N HN 0.186 nan 8.380 nan 0.000 0.539 250 R N -0.553 119.841 120.500 -0.176 0.000 2.843 250 R HA 0.572 4.911 4.340 -0.002 0.000 0.232 250 R C 0.867 177.082 176.300 -0.141 0.000 1.305 250 R CA -0.313 55.629 56.100 -0.264 0.000 1.096 250 R CB -0.092 29.840 30.300 -0.612 0.000 1.455 250 R HN 0.284 nan 8.270 nan 0.000 0.520 251 T N -1.789 112.693 114.554 -0.120 0.000 2.899 251 T HA 0.215 4.564 4.350 -0.002 0.000 0.284 251 T C -1.888 172.782 174.700 -0.051 0.000 1.004 251 T CA -1.585 60.476 62.100 -0.065 0.000 1.043 251 T CB 1.189 70.030 68.868 -0.045 0.000 1.013 251 T HN 0.120 nan 8.240 nan 0.000 0.518 252 P HA -0.065 nan 4.420 nan 0.000 0.215 252 P C 1.723 178.998 177.300 -0.041 0.000 1.153 252 P CA 1.561 64.636 63.100 -0.042 0.000 0.853 252 P CB -0.338 31.330 31.700 -0.052 0.000 0.788 253 A N -0.541 122.257 122.820 -0.038 0.000 1.892 253 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 253 A C 2.222 179.808 177.584 0.004 0.000 1.188 253 A CA 1.642 53.663 52.037 -0.027 0.000 0.631 253 A CB -1.696 17.292 19.000 -0.019 0.000 0.822 253 A HN 0.149 nan 8.150 nan 0.000 0.447 254 L N -0.238 120.998 121.223 0.022 0.000 2.313 254 L HA -0.090 4.249 4.340 -0.002 0.000 0.214 254 L C 2.163 179.155 176.870 0.203 0.000 1.119 254 L CA 0.147 55.047 54.840 0.099 0.000 0.809 254 L CB -0.260 41.845 42.059 0.077 0.000 0.933 254 L HN 0.345 nan 8.230 nan 0.000 0.449 255 I N 0.187 120.822 120.570 0.108 0.000 2.202 255 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 255 I C 2.786 178.939 176.117 0.060 0.000 1.091 255 I CA 1.601 62.956 61.300 0.092 0.000 1.368 255 I CB -1.512 36.497 38.000 0.015 0.000 1.058 255 I HN 0.160 nan 8.210 nan 0.000 0.410 256 A N 0.906 123.744 122.820 0.029 0.000 1.969 256 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 256 A C 2.420 180.050 177.584 0.077 0.000 1.169 256 A CA 0.943 53.010 52.037 0.049 0.000 0.635 256 A CB -0.703 18.292 19.000 -0.008 0.000 0.810 256 A HN 0.373 nan 8.150 nan 0.000 0.445 257 L N -1.199 120.039 121.223 0.025 0.000 2.017 257 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 257 L C 2.776 179.594 176.870 -0.087 0.000 1.073 257 L CA 1.829 56.653 54.840 -0.027 0.000 0.745 257 L CB -0.382 41.650 42.059 -0.045 0.000 0.894 257 L HN 0.362 nan 8.230 nan 0.000 0.432 258 R N -0.701 119.736 120.500 -0.105 0.000 2.090 258 R HA -0.211 4.128 4.340 -0.002 0.000 0.228 258 R C 2.288 178.503 176.300 -0.141 0.000 1.110 258 R CA 1.173 57.117 56.100 -0.259 0.000 0.973 258 R CB -0.834 29.157 30.300 -0.515 0.000 0.869 258 R HN 0.263 nan 8.270 nan 0.000 0.440 259 Y N 1.094 121.304 120.300 -0.149 0.000 2.096 259 Y HA -0.352 4.197 4.550 -0.001 0.000 0.278 259 Y C 1.775 177.618 175.900 -0.094 0.000 1.192 259 Y CA 2.252 60.290 58.100 -0.102 0.000 1.143 259 Y CB -0.212 38.212 38.460 -0.061 0.000 0.963 259 Y HN 0.168 nan 8.280 nan 0.000 0.505 260 Q N -0.714 118.966 119.800 -0.200 0.000 2.049 260 Q HA -0.110 4.229 4.340 -0.002 0.000 0.198 260 Q C 2.415 178.276 176.000 -0.231 0.000 0.971 260 Q CA 1.154 56.791 55.803 -0.276 0.000 0.833 260 Q CB -0.972 27.693 28.738 -0.122 0.000 0.896 260 Q HN 0.482 nan 8.270 nan 0.000 0.434 261 L N 1.432 122.541 121.223 -0.190 0.000 2.043 261 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 261 L C 2.080 178.855 176.870 -0.158 0.000 1.075 261 L CA 1.854 56.593 54.840 -0.169 0.000 0.752 261 L CB -0.571 41.354 42.059 -0.224 0.000 0.891 261 L HN 0.277 nan 8.230 nan 0.000 0.432 262 Q N -1.427 118.261 119.800 -0.187 0.000 2.515 262 Q HA -0.072 4.267 4.340 -0.002 0.000 0.212 262 Q C 1.618 177.527 176.000 -0.153 0.000 0.970 262 Q CA 0.425 56.139 55.803 -0.149 0.000 0.941 262 Q CB 0.116 28.776 28.738 -0.129 0.000 0.998 262 Q HN 0.435 nan 8.270 nan 0.000 0.518 263 R N -1.327 119.047 120.500 -0.210 0.000 2.362 263 R HA 0.116 4.455 4.340 -0.002 0.000 0.227 263 R C 0.696 176.914 176.300 -0.138 0.000 0.905 263 R CA 0.483 56.458 56.100 -0.208 0.000 1.067 263 R CB 0.802 30.895 30.300 -0.345 0.000 1.078 263 R HN 0.254 nan 8.270 nan 0.000 0.516 264 G N 1.697 110.432 108.800 -0.108 0.000 2.160 264 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.251 264 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.251 264 G C 0.061 174.922 174.900 -0.065 0.000 1.008 264 G CA -0.067 44.992 45.100 -0.069 0.000 0.724 264 G HN 0.236 nan 8.290 nan 0.000 0.514 265 I N 0.639 121.157 120.570 -0.087 0.000 2.359 265 I HA 0.336 4.505 4.170 -0.002 0.000 0.294 265 I C 0.876 176.968 176.117 -0.041 0.000 0.987 265 I CA -1.115 60.145 61.300 -0.067 0.000 1.225 265 I CB 1.765 39.706 38.000 -0.097 0.000 1.366 265 I HN -0.125 nan 8.210 nan 0.000 0.466 266 V N 7.441 127.351 119.914 -0.007 0.000 2.521 266 V HA 0.082 4.201 4.120 -0.002 0.000 0.286 266 V C 0.240 176.344 176.094 0.018 0.000 1.034 266 V CA -0.282 62.032 62.300 0.024 0.000 1.045 266 V CB 1.160 33.020 31.823 0.060 0.000 0.974 266 V HN 0.369 nan 8.190 nan 0.000 0.480 267 V N 7.089 127.004 119.914 0.002 0.000 2.394 267 V HA 0.425 4.544 4.120 -0.002 0.000 0.282 267 V C 0.009 176.092 176.094 -0.020 0.000 1.031 267 V CA -0.516 61.779 62.300 -0.008 0.000 0.881 267 V CB 1.448 33.250 31.823 -0.034 0.000 0.982 267 V HN 0.614 nan 8.190 nan 0.000 0.451 268 L N 4.557 125.773 121.223 -0.010 0.000 2.307 268 L HA 0.635 4.974 4.340 -0.002 0.000 0.282 268 L C -0.121 176.749 176.870 -0.000 0.000 1.051 268 L CA -0.227 54.587 54.840 -0.042 0.000 0.804 268 L CB 1.348 43.377 42.059 -0.049 0.000 1.197 268 L HN 0.621 nan 8.230 nan 0.000 0.431 269 N N 0.406 119.104 118.700 -0.003 0.000 2.329 269 N HA 0.640 5.379 4.740 -0.002 0.000 0.282 269 N C -1.343 174.068 175.510 -0.166 0.000 1.198 269 N CA -0.362 52.680 53.050 -0.012 0.000 0.790 269 N CB 2.405 40.943 38.487 0.085 0.000 1.579 269 N HN 0.612 nan 8.380 nan 0.000 0.475 270 T N -0.575 113.866 114.554 -0.189 0.000 2.865 270 T HA 0.798 5.147 4.350 -0.002 0.000 0.294 270 T C -1.038 173.634 174.700 -0.048 0.000 1.119 270 T CA -0.749 61.146 62.100 -0.343 0.000 1.007 270 T CB 1.457 70.045 68.868 -0.468 0.000 1.225 270 T HN 0.409 nan 8.240 nan 0.000 0.515 271 S N -0.623 115.114 115.700 0.063 0.000 2.565 271 S HA 0.401 4.870 4.470 -0.002 0.000 0.274 271 S C -0.075 174.591 174.600 0.110 0.000 1.144 271 S CA -0.749 57.498 58.200 0.078 0.000 0.849 271 S CB 0.922 64.183 63.200 0.101 0.000 1.103 271 S HN 0.685 nan 8.310 nan 0.000 0.455 272 L N 1.846 123.100 121.223 0.053 0.000 2.418 272 L HA 0.233 4.572 4.340 -0.002 0.000 0.218 272 L C 0.435 177.332 176.870 0.045 0.000 1.125 272 L CA 0.699 55.568 54.840 0.048 0.000 0.835 272 L CB -0.158 41.911 42.059 0.017 0.000 0.953 272 L HN 0.431 nan 8.230 nan 0.000 0.454 273 K N 0.597 121.023 120.400 0.043 0.000 2.240 273 K HA 0.091 4.410 4.320 -0.002 0.000 0.271 273 K C 0.620 177.242 176.600 0.037 0.000 1.018 273 K CA -0.205 56.101 56.287 0.031 0.000 0.874 273 K CB 2.078 34.591 32.500 0.023 0.000 1.098 273 K HN -0.055 nan 8.250 nan 0.000 0.458 274 E N 3.335 123.549 120.200 0.024 0.000 2.097 274 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 274 E C 1.373 177.990 176.600 0.029 0.000 1.000 274 E CA 1.800 58.211 56.400 0.018 0.000 0.804 274 E CB 0.319 30.025 29.700 0.010 0.000 0.740 274 E HN 0.629 nan 8.360 nan 0.000 0.454 275 E N 0.353 120.569 120.200 0.027 0.000 2.110 275 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 275 E C 2.042 178.667 176.600 0.042 0.000 0.988 275 E CA 0.744 57.161 56.400 0.030 0.000 0.804 275 E CB -0.330 29.382 29.700 0.020 0.000 0.745 275 E HN 0.134 nan 8.360 nan 0.000 0.458 276 R N 0.912 121.440 120.500 0.046 0.000 2.075 276 R HA 0.091 4.430 4.340 -0.002 0.000 0.232 276 R C 2.590 178.951 176.300 0.102 0.000 1.126 276 R CA 0.823 56.959 56.100 0.060 0.000 0.963 276 R CB -0.900 29.431 30.300 0.052 0.000 0.858 276 R HN 0.335 nan 8.270 nan 0.000 0.435 277 I N 0.791 121.424 120.570 0.105 0.000 2.286 277 I HA -0.296 3.872 4.170 -0.002 0.000 0.248 277 I C 2.037 178.286 176.117 0.220 0.000 1.115 277 I CA 1.462 62.847 61.300 0.141 0.000 1.392 277 I CB -0.187 37.807 38.000 -0.010 0.000 1.065 277 I HN 0.130 nan 8.210 nan 0.000 0.418 278 K N 0.637 121.117 120.400 0.133 0.000 2.103 278 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 278 K C 1.900 178.560 176.600 0.101 0.000 1.052 278 K CA 1.053 57.411 56.287 0.118 0.000 0.945 278 K CB -0.119 32.422 32.500 0.068 0.000 0.722 278 K HN 0.362 nan 8.250 nan 0.000 0.443 279 E N 1.061 121.312 120.200 0.086 0.000 2.209 279 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 279 E C 1.536 178.174 176.600 0.064 0.000 0.993 279 E CA 1.112 57.548 56.400 0.061 0.000 0.819 279 E CB -0.320 29.407 29.700 0.045 0.000 0.745 279 E HN 0.344 nan 8.360 nan 0.000 0.477 280 N N 0.594 119.357 118.700 0.105 0.000 2.132 280 N HA -0.166 4.573 4.740 -0.002 0.000 0.191 280 N C 1.552 177.024 175.510 -0.062 0.000 1.015 280 N CA 1.345 54.433 53.050 0.063 0.000 0.864 280 N CB -0.045 38.580 38.487 0.230 0.000 1.006 280 N HN 0.120 nan 8.380 nan 0.000 0.430 281 M N 0.326 119.907 119.600 -0.032 0.000 2.632 281 M HA -0.074 4.405 4.480 -0.002 0.000 0.256 281 M C 1.369 177.712 176.300 0.071 0.000 1.080 281 M CA 1.035 56.356 55.300 0.036 0.000 1.084 281 M CB -0.601 32.020 32.600 0.034 0.000 1.439 281 M HN 0.291 nan 8.290 nan 0.000 0.509 282 Q N -0.399 119.426 119.800 0.042 0.000 2.364 282 Q HA -0.083 4.256 4.340 -0.002 0.000 0.207 282 Q C 2.146 178.239 176.000 0.154 0.000 0.970 282 Q CA 0.686 56.550 55.803 0.102 0.000 0.888 282 Q CB -0.013 28.774 28.738 0.081 0.000 0.951 282 Q HN 0.326 nan 8.270 nan 0.000 0.469 283 V N -0.042 119.823 119.914 -0.080 0.000 2.594 283 V HA -0.212 3.907 4.120 -0.002 0.000 0.253 283 V C 1.123 176.870 176.094 -0.579 0.000 1.069 283 V CA 1.479 63.583 62.300 -0.327 0.000 1.082 283 V CB -0.297 31.190 31.823 -0.560 0.000 0.680 283 V HN 0.324 nan 8.190 nan 0.000 0.469 284 F N -0.257 119.603 119.950 -0.149 0.000 2.748 284 F HA 0.117 4.644 4.527 -0.002 0.000 0.299 284 F C 2.164 177.934 175.800 -0.050 0.000 1.154 284 F CA 0.451 58.343 58.000 -0.179 0.000 1.446 284 F CB -0.129 38.650 39.000 -0.368 0.000 1.112 284 F HN 0.223 nan 8.300 nan 0.000 0.584 285 E N -0.266 120.035 120.200 0.169 0.000 2.364 285 E HA 0.107 4.456 4.350 -0.002 0.000 0.196 285 E C 0.308 177.085 176.600 0.296 0.000 0.990 285 E CA 0.297 56.835 56.400 0.231 0.000 0.886 285 E CB 0.040 29.875 29.700 0.224 0.000 0.866 285 E HN 0.419 nan 8.360 nan 0.000 0.493 286 F N -0.996 118.957 119.950 0.004 0.000 2.790 286 F HA 0.718 5.244 4.527 -0.001 0.000 0.337 286 F C -0.881 174.906 175.800 -0.021 0.000 1.163 286 F CA -1.251 56.756 58.000 0.011 0.000 0.997 286 F CB 1.293 40.298 39.000 0.009 0.000 1.437 286 F HN -0.407 nan 8.300 nan 0.000 0.512 287 Q N 1.146 120.920 119.800 -0.042 0.000 2.309 287 Q HA 0.537 4.876 4.340 -0.002 0.000 0.273 287 Q C -1.657 174.327 176.000 -0.027 0.000 1.040 287 Q CA -0.702 55.006 55.803 -0.158 0.000 0.834 287 Q CB 3.308 32.035 28.738 -0.018 0.000 1.345 287 Q HN 0.623 nan 8.270 nan 0.000 0.414 288 L N 1.240 122.380 121.223 -0.139 0.000 2.399 288 L HA 0.524 4.863 4.340 -0.002 0.000 0.266 288 L C 0.329 177.251 176.870 0.087 0.000 1.114 288 L CA -0.528 54.292 54.840 -0.033 0.000 0.804 288 L CB 1.270 43.282 42.059 -0.079 0.000 1.146 288 L HN 0.658 nan 8.230 nan 0.000 0.451 289 S N 0.068 115.877 115.700 0.181 0.000 2.617 289 S HA 0.181 4.650 4.470 -0.002 0.000 0.269 289 S C 1.053 175.708 174.600 0.091 0.000 1.292 289 S CA -0.574 57.706 58.200 0.134 0.000 1.010 289 S CB 1.544 64.836 63.200 0.153 0.000 0.944 289 S HN 0.611 nan 8.310 nan 0.000 0.536 290 S N 1.865 117.603 115.700 0.064 0.000 2.389 290 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 290 S C 1.954 176.590 174.600 0.058 0.000 1.052 290 S CA 1.787 60.017 58.200 0.051 0.000 1.053 290 S CB -0.601 62.621 63.200 0.037 0.000 0.886 290 S HN 0.905 nan 8.310 nan 0.000 0.456 291 E N 1.725 121.962 120.200 0.062 0.000 2.107 291 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 291 E C 1.246 177.887 176.600 0.069 0.000 0.982 291 E CA 0.894 57.328 56.400 0.057 0.000 0.809 291 E CB -0.709 29.019 29.700 0.046 0.000 0.756 291 E HN 0.425 nan 8.360 nan 0.000 0.459 292 D N 0.721 121.180 120.400 0.097 0.000 2.144 292 D HA -0.103 4.536 4.640 -0.002 0.000 0.199 292 D C 1.895 178.243 176.300 0.081 0.000 0.984 292 D CA 0.898 54.962 54.000 0.107 0.000 0.834 292 D CB -0.097 40.816 40.800 0.189 0.000 0.955 292 D HN 0.083 nan 8.370 nan 0.000 0.465 293 M N 0.612 120.273 119.600 0.101 0.000 2.117 293 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 293 M C 1.929 178.311 176.300 0.136 0.000 1.065 293 M CA 1.345 56.736 55.300 0.152 0.000 1.114 293 M CB -0.612 32.062 32.600 0.123 0.000 1.361 293 M HN -0.002 nan 8.290 nan 0.000 0.408 294 K N -0.721 119.729 120.400 0.084 0.000 2.103 294 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 294 K C 2.032 178.653 176.600 0.035 0.000 1.052 294 K CA 0.793 57.117 56.287 0.061 0.000 0.945 294 K CB -0.112 32.415 32.500 0.045 0.000 0.722 294 K HN 0.120 nan 8.250 nan 0.000 0.443 295 V N 2.244 122.173 119.914 0.025 0.000 2.255 295 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 295 V C 2.280 178.352 176.094 -0.038 0.000 1.051 295 V CA 1.695 63.998 62.300 0.005 0.000 1.018 295 V CB -0.454 31.378 31.823 0.014 0.000 0.641 295 V HN 0.277 nan 8.190 nan 0.000 0.445 296 L N -0.128 121.038 121.223 -0.094 0.000 2.043 296 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 296 L C 2.390 179.076 176.870 -0.307 0.000 1.075 296 L CA 1.695 56.357 54.840 -0.297 0.000 0.752 296 L CB -0.892 40.831 42.059 -0.559 0.000 0.891 296 L HN 0.367 nan 8.230 nan 0.000 0.432 297 D N 0.140 120.492 120.400 -0.080 0.000 2.228 297 D HA -0.167 4.472 4.640 -0.002 0.000 0.203 297 D C 2.028 178.341 176.300 0.022 0.000 0.988 297 D CA 1.496 55.537 54.000 0.068 0.000 0.864 297 D CB -0.263 40.607 40.800 0.116 0.000 0.928 297 D HN 0.426 nan 8.370 nan 0.000 0.469 298 G N 0.000 108.798 108.800 -0.004 0.000 2.650 298 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.214 298 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.214 298 G C 1.580 176.485 174.900 0.009 0.000 1.136 298 G CA -0.162 44.940 45.100 0.003 0.000 0.789 298 G HN 0.271 nan 8.290 nan 0.000 0.536 299 L N 0.326 121.558 121.223 0.015 0.000 2.551 299 L HA 0.059 4.398 4.340 -0.002 0.000 0.228 299 L C 1.075 178.007 176.870 0.102 0.000 1.153 299 L CA -0.317 54.575 54.840 0.087 0.000 0.851 299 L CB -0.493 41.657 42.059 0.153 0.000 0.959 299 L HN 0.111 nan 8.230 nan 0.000 0.451 300 N N 1.965 120.703 118.700 0.063 0.000 2.414 300 N HA -0.093 4.646 4.740 -0.002 0.000 0.268 300 N C 0.820 176.324 175.510 -0.011 0.000 1.286 300 N CA 0.304 53.387 53.050 0.056 0.000 0.896 300 N CB 0.387 38.894 38.487 0.033 0.000 1.093 300 N HN 0.227 nan 8.380 nan 0.000 0.480 301 R N 2.265 122.740 120.500 -0.041 0.000 2.659 301 R HA 0.174 4.513 4.340 -0.002 0.000 0.418 301 R C -0.050 176.193 176.300 -0.095 0.000 1.076 301 R CA -0.539 55.491 56.100 -0.116 0.000 1.093 301 R CB -0.787 29.358 30.300 -0.257 0.000 1.400 301 R HN 0.555 nan 8.270 nan 0.000 0.583 302 N N 1.196 119.860 118.700 -0.061 0.000 2.705 302 N HA -0.222 4.517 4.740 -0.002 0.000 0.255 302 N C -0.934 174.520 175.510 -0.093 0.000 1.008 302 N CA 0.688 53.698 53.050 -0.068 0.000 0.742 302 N CB -0.589 37.868 38.487 -0.049 0.000 0.906 302 N HN 0.499 nan 8.380 nan 0.000 0.541 303 M N 1.374 120.923 119.600 -0.085 0.000 2.080 303 M HA 0.311 4.790 4.480 -0.002 0.000 0.350 303 M C -0.147 176.038 176.300 -0.192 0.000 1.143 303 M CA -0.377 54.824 55.300 -0.166 0.000 1.064 303 M CB 0.607 33.114 32.600 -0.154 0.000 1.429 303 M HN 0.207 nan 8.290 nan 0.000 0.418 304 R N 3.391 123.753 120.500 -0.229 0.000 2.280 304 R HA 0.206 4.545 4.340 -0.002 0.000 0.326 304 R C -0.593 175.641 176.300 -0.111 0.000 1.080 304 R CA -0.099 55.899 56.100 -0.170 0.000 1.002 304 R CB 0.309 30.485 30.300 -0.207 0.000 1.136 304 R HN 0.750 nan 8.270 nan 0.000 0.509 305 Y N 3.227 123.598 120.300 0.119 0.000 2.561 305 Y HA 0.076 4.625 4.550 -0.002 0.000 0.291 305 Y C 0.628 176.604 175.900 0.127 0.000 1.141 305 Y CA 0.670 58.835 58.100 0.108 0.000 1.303 305 Y CB 0.469 38.977 38.460 0.080 0.000 1.015 305 Y HN 0.406 nan 8.280 nan 0.000 0.547 306 I N 1.927 122.644 120.570 0.245 0.000 2.862 306 I HA 0.189 4.358 4.170 -0.002 0.000 0.285 306 I C -2.025 174.263 176.117 0.286 0.000 1.339 306 I CA -1.133 60.343 61.300 0.295 0.000 1.002 306 I CB 1.431 39.656 38.000 0.375 0.000 1.618 306 I HN -0.138 nan 8.210 nan 0.000 0.593 307 P HA 0.160 nan 4.420 nan 0.000 0.257 307 P C 0.602 178.411 177.300 0.849 0.000 1.241 307 P CA 0.276 63.667 63.100 0.486 0.000 0.816 307 P CB 0.677 32.650 31.700 0.455 0.000 1.150 308 A N 0.285 123.488 122.820 0.640 0.000 2.360 308 A HA -0.056 4.263 4.320 -0.002 0.000 0.289 308 A C 1.431 179.374 177.584 0.599 0.000 1.437 308 A CA 0.530 52.929 52.037 0.603 0.000 0.734 308 A CB -2.059 17.221 19.000 0.466 0.000 1.145 308 A HN 0.382 nan 8.150 nan 0.000 0.374 309 A N 1.017 124.067 122.820 0.383 0.000 1.968 309 A HA 0.115 4.434 4.320 -0.002 0.000 0.217 309 A C 1.921 179.544 177.584 0.065 0.000 1.169 309 A CA 1.540 53.693 52.037 0.193 0.000 0.638 309 A CB -0.633 18.453 19.000 0.143 0.000 0.812 309 A HN 1.979 nan 8.150 nan 0.000 0.446 310 I N -4.880 115.758 120.570 0.114 0.000 2.700 310 I HA -0.081 4.088 4.170 -0.002 0.000 0.261 310 I C 1.615 177.698 176.117 -0.058 0.000 1.219 310 I CA 1.365 62.664 61.300 -0.002 0.000 1.463 310 I CB -0.384 37.590 38.000 -0.042 0.000 1.092 310 I HN 0.122 nan 8.210 nan 0.000 0.452 311 F N 1.392 121.373 119.950 0.050 0.000 2.765 311 F HA 0.203 4.729 4.527 -0.001 0.000 0.302 311 F C 2.285 177.898 175.800 -0.312 0.000 1.111 311 F CA 0.264 58.257 58.000 -0.011 0.000 1.359 311 F CB -0.177 38.814 39.000 -0.015 0.000 1.097 311 F HN -0.038 nan 8.300 nan 0.000 0.577 312 K N 0.501 120.642 120.400 -0.432 0.000 2.211 312 K HA -0.115 4.204 4.320 -0.002 0.000 0.204 312 K C 2.097 178.332 176.600 -0.608 0.000 1.047 312 K CA 1.325 56.912 56.287 -1.167 0.000 0.935 312 K CB -0.375 31.619 32.500 -0.843 0.000 0.728 312 K HN 0.361 nan 8.250 nan 0.000 0.452 313 G N -0.587 108.122 108.800 -0.152 0.000 3.042 313 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.212 313 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.212 313 G C -0.055 174.893 174.900 0.080 0.000 1.166 313 G CA -0.303 44.822 45.100 0.043 0.000 0.767 313 G HN 0.289 nan 8.290 nan 0.000 0.546 314 H N 1.554 120.373 119.070 -0.419 0.000 2.886 314 H HA 0.104 4.658 4.556 -0.002 0.000 0.329 314 H C -1.364 173.800 175.328 -0.273 0.000 1.044 314 H CA -1.357 54.184 56.048 -0.844 0.000 1.456 314 H CB 1.978 31.176 29.762 -0.941 0.000 1.464 314 H HN -0.040 nan 8.280 nan 0.000 0.573 315 P HA -0.124 nan 4.420 nan 0.000 0.218 315 P C 0.265 177.604 177.300 0.066 0.000 1.146 315 P CA 1.225 64.283 63.100 -0.070 0.000 0.813 315 P CB 0.402 32.013 31.700 -0.148 0.000 0.778 316 N N -2.485 116.388 118.700 0.288 0.000 2.273 316 N HA 0.058 4.797 4.740 -0.002 0.000 0.231 316 N C -0.638 174.832 175.510 -0.068 0.000 1.134 316 N CA -0.455 52.622 53.050 0.044 0.000 0.856 316 N CB -0.564 37.893 38.487 -0.051 0.000 1.068 316 N HN 0.153 nan 8.380 nan 0.000 0.510 317 W N 3.735 124.933 121.300 -0.169 0.000 2.397 317 W HA 0.141 4.800 4.660 -0.002 0.000 0.327 317 W C -1.453 174.874 176.519 -0.321 0.000 1.421 317 W CA -1.559 55.630 57.345 -0.261 0.000 1.288 317 W CB 0.851 30.235 29.460 -0.127 0.000 1.312 317 W HN 0.106 nan 8.180 nan 0.000 0.559 318 P HA -0.090 nan 4.420 nan 0.000 0.241 318 P C 0.545 177.405 177.300 -0.732 0.000 1.191 318 P CA 1.072 63.674 63.100 -0.829 0.000 0.771 318 P CB 0.100 31.234 31.700 -0.944 0.000 0.929 319 F N -1.000 118.306 119.950 -1.073 0.000 2.639 319 F HA 0.264 4.790 4.527 -0.002 0.000 0.300 319 F C 1.975 177.444 175.800 -0.551 0.000 1.109 319 F CA -0.736 56.697 58.000 -0.944 0.000 1.335 319 F CB -0.708 37.587 39.000 -1.175 0.000 1.014 319 F HN -0.147 nan 8.300 nan 0.000 0.537 320 L N -0.740 120.406 121.223 -0.129 0.000 2.130 320 L HA 0.055 4.394 4.340 -0.002 0.000 0.200 320 L C 0.477 177.377 176.870 0.051 0.000 1.075 320 L CA 0.808 55.724 54.840 0.126 0.000 0.768 320 L CB -0.094 42.100 42.059 0.225 0.000 0.933 320 L HN -0.101 nan 8.230 nan 0.000 0.451 321 D N 0.456 120.845 120.400 -0.018 0.000 2.364 321 D HA -0.142 4.497 4.640 -0.002 0.000 0.236 321 D C 0.927 177.234 176.300 0.011 0.000 1.221 321 D CA 0.394 54.372 54.000 -0.037 0.000 0.891 321 D CB 0.621 41.340 40.800 -0.136 0.000 1.190 321 D HN 0.222 nan 8.370 nan 0.000 0.449 322 E N 0.048 120.273 120.200 0.041 0.000 2.058 322 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 322 E C -0.122 176.610 176.600 0.219 0.000 0.997 322 E CA 1.275 57.756 56.400 0.134 0.000 0.801 322 E CB 0.189 30.011 29.700 0.203 0.000 0.746 322 E HN 0.572 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.335 120.300 0.058 0.000 2.660 323 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 323 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 323 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758