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 3dqh_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.280 176.300 -0.034 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 -2 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 -1 P HA -0.104 nan 4.420 nan 0.000 0.222 -1 P C 1.524 178.805 177.300 -0.033 0.000 1.147 -1 P CA 0.420 63.503 63.100 -0.028 0.000 0.790 -1 P CB 0.267 31.953 31.700 -0.024 0.000 0.780 0 M N 0.076 119.652 119.600 -0.040 0.000 2.175 0 M HA -0.075 4.398 4.480 -0.013 0.000 0.264 0 M C 1.819 178.087 176.300 -0.053 0.000 1.063 0 M CA 1.680 56.952 55.300 -0.048 0.000 1.119 0 M CB -1.261 31.305 32.600 -0.057 0.000 1.377 0 M HN -0.301 nan 8.290 nan 0.000 0.415 1 V N -0.680 119.199 119.914 -0.057 0.000 2.358 1 V HA -0.209 3.903 4.120 -0.013 0.000 0.246 1 V C 2.503 178.578 176.094 -0.033 0.000 1.047 1 V CA 1.921 64.186 62.300 -0.059 0.000 1.035 1 V CB -1.069 30.714 31.823 -0.067 0.000 0.658 1 V HN 0.678 nan 8.190 nan 0.000 0.452 2 S N -0.451 115.233 115.700 -0.026 0.000 2.374 2 S HA -0.324 4.138 4.470 -0.013 0.000 0.227 2 S C 2.138 176.731 174.600 -0.012 0.000 1.037 2 S CA 2.388 60.577 58.200 -0.017 0.000 1.024 2 S CB -0.312 62.877 63.200 -0.020 0.000 0.861 2 S HN 0.638 nan 8.310 nan 0.000 0.456 3 K N 0.013 120.402 120.400 -0.018 0.000 2.057 3 K HA -0.053 4.259 4.320 -0.013 0.000 0.207 3 K C 2.180 178.784 176.600 0.008 0.000 1.049 3 K CA 1.459 57.734 56.287 -0.021 0.000 0.931 3 K CB -0.858 31.627 32.500 -0.025 0.000 0.714 3 K HN 0.421 nan 8.250 nan 0.000 0.440 4 G N 0.828 109.652 108.800 0.039 0.000 2.418 4 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.217 4 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.217 4 G C 1.163 176.173 174.900 0.183 0.000 1.158 4 G CA 0.816 46.003 45.100 0.145 0.000 0.771 4 G HN 0.431 nan 8.290 nan 0.000 0.545 5 E N 0.371 120.621 120.200 0.084 0.000 2.077 5 E HA -0.115 4.228 4.350 -0.013 0.000 0.193 5 E C 2.439 179.080 176.600 0.068 0.000 0.989 5 E CA 1.059 57.508 56.400 0.081 0.000 0.800 5 E CB -0.091 29.628 29.700 0.032 0.000 0.746 5 E HN 0.557 nan 8.360 nan 0.000 0.452 6 E N 0.403 120.614 120.200 0.018 0.000 2.150 6 E HA -0.136 4.207 4.350 -0.013 0.000 0.193 6 E C 2.097 178.652 176.600 -0.075 0.000 0.985 6 E CA 0.538 56.922 56.400 -0.025 0.000 0.814 6 E CB 0.035 29.707 29.700 -0.047 0.000 0.752 6 E HN 0.251 nan 8.360 nan 0.000 0.466 7 L N -0.604 120.561 121.223 -0.097 0.000 2.156 7 L HA -0.066 4.267 4.340 -0.013 0.000 0.208 7 L C 1.464 178.084 176.870 -0.415 0.000 1.095 7 L CA 0.797 55.430 54.840 -0.346 0.000 0.770 7 L CB 0.034 41.808 42.059 -0.475 0.000 0.914 7 L HN 0.087 nan 8.230 nan 0.000 0.439 8 F N -1.015 118.959 119.950 0.041 0.000 2.695 8 F HA 0.012 4.530 4.527 -0.015 0.000 0.303 8 F C 2.317 178.183 175.800 0.109 0.000 1.091 8 F CA 0.322 58.384 58.000 0.103 0.000 1.300 8 F CB -0.409 38.621 39.000 0.049 0.000 1.071 8 F HN 0.048 nan 8.300 nan 0.000 0.578 9 T N -1.936 112.704 114.554 0.143 0.000 2.624 9 T HA -0.131 4.211 4.350 -0.013 0.000 0.268 9 T C 1.662 176.445 174.700 0.138 0.000 1.041 9 T CA 1.428 63.600 62.100 0.120 0.000 1.159 9 T CB -0.831 68.075 68.868 0.063 0.000 0.863 9 T HN 0.289 nan 8.240 nan 0.000 0.434 10 G N 0.613 109.499 108.800 0.143 0.000 3.310 10 G HA2 0.544 4.496 3.960 -0.013 0.000 0.176 10 G HA3 0.544 4.496 3.960 -0.013 0.000 0.176 10 G C -0.884 174.131 174.900 0.192 0.000 1.307 10 G CA -0.432 44.760 45.100 0.153 0.000 0.935 10 G HN 0.347 nan 8.290 nan 0.000 0.628 11 V N 0.627 120.630 119.914 0.147 0.000 2.407 11 V HA 0.475 4.588 4.120 -0.013 0.000 0.278 11 V C -0.302 175.873 176.094 0.135 0.000 1.037 11 V CA -0.442 61.939 62.300 0.135 0.000 0.900 11 V CB 1.185 33.053 31.823 0.075 0.000 0.983 11 V HN 0.304 nan 8.190 nan 0.000 0.459 12 V N 7.966 127.992 119.914 0.187 0.000 2.417 12 V HA 0.421 4.534 4.120 -0.013 0.000 0.291 12 V C -2.197 173.969 176.094 0.119 0.000 1.024 12 V CA -1.952 60.482 62.300 0.223 0.000 0.861 12 V CB 2.113 34.212 31.823 0.459 0.000 0.985 12 V HN 0.739 nan 8.190 nan 0.000 0.436 13 P HA 0.388 nan 4.420 nan 0.000 0.271 13 P C -0.831 176.481 177.300 0.020 0.000 1.218 13 P CA 0.045 63.155 63.100 0.017 0.000 0.780 13 P CB 0.942 32.654 31.700 0.020 0.000 0.901 14 I N 1.973 122.516 120.570 -0.045 0.000 2.689 14 I HA 0.451 4.614 4.170 -0.013 0.000 0.299 14 I C -0.504 175.581 176.117 -0.053 0.000 1.059 14 I CA -1.087 60.192 61.300 -0.035 0.000 1.055 14 I CB 2.163 40.108 38.000 -0.092 0.000 1.243 14 I HN 0.148 nan 8.210 nan 0.000 0.425 15 L N 6.436 127.646 121.223 -0.022 0.000 2.410 15 L HA 0.705 5.037 4.340 -0.013 0.000 0.270 15 L C -1.265 175.618 176.870 0.023 0.000 0.983 15 L CA -0.450 54.377 54.840 -0.022 0.000 0.822 15 L CB 1.991 44.045 42.059 -0.009 0.000 1.285 15 L HN 0.311 nan 8.230 nan 0.000 0.409 16 V N 3.893 123.831 119.914 0.040 0.000 2.604 16 V HA 0.685 4.798 4.120 -0.013 0.000 0.305 16 V C -0.876 175.301 176.094 0.137 0.000 1.043 16 V CA -0.633 61.754 62.300 0.144 0.000 0.888 16 V CB 1.933 33.939 31.823 0.304 0.000 0.995 16 V HN 0.706 nan 8.190 nan 0.000 0.429 17 E N 4.134 124.427 120.200 0.155 0.000 2.260 17 E HA 0.534 4.876 4.350 -0.013 0.000 0.266 17 E C -1.377 175.323 176.600 0.167 0.000 0.887 17 E CA -0.462 56.021 56.400 0.138 0.000 0.777 17 E CB 3.138 32.889 29.700 0.083 0.000 1.205 17 E HN 0.595 nan 8.360 nan 0.000 0.414 18 L N 2.418 123.759 121.223 0.197 0.000 2.385 18 L HA 0.491 4.824 4.340 -0.013 0.000 0.273 18 L C -1.157 175.729 176.870 0.026 0.000 0.990 18 L CA -0.556 54.385 54.840 0.167 0.000 0.821 18 L CB 1.486 43.766 42.059 0.368 0.000 1.279 18 L HN 0.230 nan 8.230 nan 0.000 0.412 19 D N 3.477 123.832 120.400 -0.074 0.000 2.308 19 D HA 0.643 5.275 4.640 -0.013 0.000 0.242 19 D C -0.414 175.664 176.300 -0.371 0.000 1.059 19 D CA 0.014 53.901 54.000 -0.189 0.000 0.830 19 D CB 2.216 42.947 40.800 -0.115 0.000 1.161 19 D HN 0.720 nan 8.370 nan 0.000 0.494 20 G N 0.875 109.230 108.800 -0.743 0.000 2.571 20 G HA2 0.475 4.428 3.960 -0.013 0.000 0.304 20 G HA3 0.475 4.428 3.960 -0.013 0.000 0.304 20 G C -1.450 172.937 174.900 -0.855 0.000 1.314 20 G CA -0.497 43.919 45.100 -1.140 0.000 0.975 20 G HN 0.292 nan 8.290 nan 0.000 0.485 21 D N 1.021 121.176 120.400 -0.409 0.000 2.602 21 D HA 0.370 5.002 4.640 -0.013 0.000 0.245 21 D C -1.244 175.068 176.300 0.021 0.000 1.325 21 D CA -0.291 53.636 54.000 -0.122 0.000 0.952 21 D CB 1.993 42.734 40.800 -0.099 0.000 1.317 21 D HN 0.182 nan 8.370 nan 0.000 0.577 22 V N 4.626 124.641 119.914 0.168 0.000 2.350 22 V HA 0.295 4.407 4.120 -0.013 0.000 0.285 22 V C 0.221 176.434 176.094 0.198 0.000 1.014 22 V CA -0.808 61.585 62.300 0.154 0.000 0.831 22 V CB 0.953 32.791 31.823 0.025 0.000 1.000 22 V HN 0.678 nan 8.190 nan 0.000 0.433 23 N N 4.171 122.988 118.700 0.195 0.000 2.721 23 N HA -0.222 4.510 4.740 -0.013 0.000 0.249 23 N C 1.232 176.722 175.510 -0.035 0.000 1.072 23 N CA 1.743 54.873 53.050 0.133 0.000 0.710 23 N CB -1.038 37.579 38.487 0.217 0.000 0.993 23 N HN 1.421 nan 8.380 nan 0.000 0.547 24 G N -1.746 107.035 108.800 -0.032 0.000 2.179 24 G HA2 -0.355 3.598 3.960 -0.013 0.000 0.260 24 G HA3 -0.355 3.598 3.960 -0.013 0.000 0.260 24 G C -0.214 174.591 174.900 -0.159 0.000 0.977 24 G CA 0.429 45.465 45.100 -0.107 0.000 0.641 24 G HN 0.693 nan 8.290 nan 0.000 0.533 25 H N 1.752 120.853 119.070 0.050 0.000 3.089 25 H HA 0.278 4.826 4.556 -0.013 0.000 0.262 25 H C 0.717 176.146 175.328 0.167 0.000 1.160 25 H CA 0.368 56.462 56.048 0.078 0.000 1.482 25 H CB 0.363 30.148 29.762 0.038 0.000 1.511 25 H HN 0.382 nan 8.280 nan 0.000 0.483 26 K N 3.703 124.222 120.400 0.199 0.000 2.144 26 K HA 0.402 4.714 4.320 -0.013 0.000 0.270 26 K C -0.338 176.408 176.600 0.244 0.000 1.005 26 K CA -0.360 55.995 56.287 0.113 0.000 0.932 26 K CB 1.095 33.602 32.500 0.013 0.000 1.021 26 K HN 0.414 nan 8.250 nan 0.000 0.462 27 F N -2.596 117.345 119.950 -0.015 0.000 2.744 27 F HA 0.450 4.957 4.527 -0.033 0.000 0.311 27 F C -1.264 174.539 175.800 0.005 0.000 1.144 27 F CA -1.017 56.977 58.000 -0.011 0.000 0.938 27 F CB 1.127 40.099 39.000 -0.047 0.000 1.292 27 F HN 0.249 nan 8.300 nan 0.000 0.444 28 S N 1.047 116.838 115.700 0.152 0.000 2.542 28 S HA 0.885 5.348 4.470 -0.013 0.000 0.293 28 S C -1.327 173.428 174.600 0.258 0.000 1.089 28 S CA -0.814 57.448 58.200 0.103 0.000 0.961 28 S CB 2.177 65.416 63.200 0.065 0.000 1.062 28 S HN 0.661 nan 8.310 nan 0.000 0.483 29 V N 1.732 121.811 119.914 0.275 0.000 2.789 29 V HA 0.645 4.758 4.120 -0.013 0.000 0.311 29 V C -0.527 175.713 176.094 0.244 0.000 1.073 29 V CA -0.604 61.901 62.300 0.343 0.000 0.921 29 V CB 2.289 34.430 31.823 0.529 0.000 1.009 29 V HN 0.868 nan 8.190 nan 0.000 0.426 30 S N 1.723 117.539 115.700 0.194 0.000 2.482 30 S HA 0.859 5.322 4.470 -0.013 0.000 0.303 30 S C 0.076 174.705 174.600 0.049 0.000 1.091 30 S CA -0.472 57.791 58.200 0.106 0.000 1.057 30 S CB 1.871 65.107 63.200 0.060 0.000 1.031 30 S HN 1.156 nan 8.310 nan 0.000 0.485 31 G N 1.449 110.228 108.800 -0.035 0.000 2.571 31 G HA2 0.698 4.650 3.960 -0.013 0.000 0.304 31 G HA3 0.698 4.650 3.960 -0.013 0.000 0.304 31 G C -1.510 173.196 174.900 -0.324 0.000 1.314 31 G CA -0.654 44.221 45.100 -0.375 0.000 0.975 31 G HN 0.584 nan 8.290 nan 0.000 0.485 32 E N -0.450 119.508 120.200 -0.403 0.000 2.317 32 E HA 0.729 5.071 4.350 -0.013 0.000 0.270 32 E C 0.039 176.451 176.600 -0.314 0.000 0.885 32 E CA -0.704 55.536 56.400 -0.267 0.000 0.760 32 E CB 2.725 32.315 29.700 -0.184 0.000 1.227 32 E HN 0.923 nan 8.360 nan 0.000 0.434 33 G N 1.276 109.940 108.800 -0.228 0.000 2.452 33 G HA2 0.265 4.218 3.960 -0.013 0.000 0.224 33 G HA3 0.265 4.218 3.960 -0.013 0.000 0.224 33 G C -1.675 173.113 174.900 -0.185 0.000 1.208 33 G CA -0.592 44.377 45.100 -0.219 0.000 0.946 33 G HN 0.587 nan 8.290 nan 0.000 0.481 34 E N -1.208 118.862 120.200 -0.216 0.000 2.392 34 E HA 0.633 4.976 4.350 -0.013 0.000 0.279 34 E C -0.527 175.858 176.600 -0.360 0.000 0.964 34 E CA -0.838 55.431 56.400 -0.218 0.000 0.777 34 E CB 1.953 31.579 29.700 -0.124 0.000 1.249 34 E HN 1.301 nan 8.360 nan 0.000 0.449 35 G N 0.426 108.935 108.800 -0.484 0.000 2.563 35 G HA2 0.486 4.438 3.960 -0.013 0.000 0.302 35 G HA3 0.486 4.438 3.960 -0.013 0.000 0.302 35 G C -1.610 173.235 174.900 -0.092 0.000 1.301 35 G CA -0.501 44.186 45.100 -0.688 0.000 0.965 35 G HN 0.445 nan 8.290 nan 0.000 0.480 36 D N 0.804 121.257 120.400 0.087 0.000 2.363 36 D HA 0.451 5.084 4.640 -0.013 0.000 0.258 36 D C 1.130 177.632 176.300 0.336 0.000 1.259 36 D CA -0.048 54.123 54.000 0.285 0.000 0.921 36 D CB 1.255 42.222 40.800 0.278 0.000 1.201 36 D HN 0.385 nan 8.370 nan 0.000 0.524 37 A N 2.035 125.120 122.820 0.441 0.000 2.019 37 A HA -0.134 4.178 4.320 -0.013 0.000 0.219 37 A C 2.013 179.657 177.584 0.101 0.000 1.164 37 A CA 1.666 53.880 52.037 0.294 0.000 0.644 37 A CB -0.404 18.721 19.000 0.207 0.000 0.805 37 A HN 0.528 nan 8.150 nan 0.000 0.449 38 T N -1.011 113.556 114.554 0.021 0.000 2.721 38 T HA -0.213 4.129 4.350 -0.013 0.000 0.268 38 T C 1.248 175.639 174.700 -0.516 0.000 1.038 38 T CA 2.136 64.056 62.100 -0.299 0.000 1.145 38 T CB -0.438 68.156 68.868 -0.457 0.000 0.858 38 T HN 0.704 nan 8.240 nan 0.000 0.459 39 Y N -0.263 120.108 120.300 0.119 0.000 2.449 39 Y HA 0.442 4.983 4.550 -0.015 0.000 0.254 39 Y C 1.817 177.811 175.900 0.158 0.000 1.140 39 Y CA -0.392 57.786 58.100 0.129 0.000 1.272 39 Y CB -0.018 38.532 38.460 0.151 0.000 1.114 39 Y HN 0.247 nan 8.280 nan 0.000 0.525 40 G N 1.380 110.291 108.800 0.185 0.000 2.198 40 G HA2 -0.350 3.602 3.960 -0.013 0.000 0.260 40 G HA3 -0.350 3.602 3.960 -0.013 0.000 0.260 40 G C 0.086 175.049 174.900 0.106 0.000 1.025 40 G CA 0.439 45.615 45.100 0.127 0.000 0.769 40 G HN 0.376 nan 8.290 nan 0.000 0.507 41 K N -0.307 120.150 120.400 0.096 0.000 2.244 41 K HA 0.761 5.073 4.320 -0.013 0.000 0.260 41 K C -0.396 176.058 176.600 -0.244 0.000 0.951 41 K CA -0.969 55.220 56.287 -0.164 0.000 0.826 41 K CB 0.734 33.235 32.500 0.001 0.000 1.108 41 K HN 0.092 nan 8.250 nan 0.000 0.433 42 L N 2.706 123.702 121.223 -0.377 0.000 2.386 42 L HA 0.457 4.790 4.340 -0.013 0.000 0.271 42 L C -0.785 175.905 176.870 -0.300 0.000 0.993 42 L CA -0.452 54.194 54.840 -0.325 0.000 0.819 42 L CB 2.529 44.446 42.059 -0.238 0.000 1.294 42 L HN 0.637 nan 8.230 nan 0.000 0.414 43 T N 3.908 118.309 114.554 -0.254 0.000 2.841 43 T HA 0.804 5.147 4.350 -0.013 0.000 0.285 43 T C -0.712 173.858 174.700 -0.216 0.000 0.991 43 T CA -0.389 61.590 62.100 -0.203 0.000 0.966 43 T CB 0.942 69.707 68.868 -0.171 0.000 0.962 43 T HN 0.256 nan 8.240 nan 0.000 0.438 44 L N 2.512 123.605 121.223 -0.217 0.000 2.434 44 L HA 0.645 4.977 4.340 -0.013 0.000 0.260 44 L C -0.551 176.043 176.870 -0.461 0.000 0.983 44 L CA -0.919 53.685 54.840 -0.393 0.000 0.820 44 L CB 2.640 44.433 42.059 -0.442 0.000 1.361 44 L HN 0.399 nan 8.230 nan 0.000 0.410 45 K N 1.960 121.985 120.400 -0.624 0.000 2.426 45 K HA 0.638 4.950 4.320 -0.013 0.000 0.254 45 K C -1.821 174.361 176.600 -0.697 0.000 0.936 45 K CA -0.415 55.589 56.287 -0.471 0.000 0.801 45 K CB 1.244 33.592 32.500 -0.254 0.000 1.139 45 K HN 0.306 nan 8.250 nan 0.000 0.424 46 F N 4.372 124.183 119.950 -0.232 0.000 2.480 46 F HA 0.524 5.131 4.527 0.132 0.000 0.329 46 F C 0.045 175.755 175.800 -0.150 0.000 1.091 46 F CA -0.767 57.076 58.000 -0.261 0.000 0.972 46 F CB 1.418 40.165 39.000 -0.423 0.000 1.150 46 F HN 0.249 nan 8.300 nan 0.000 0.467 47 I N 2.410 123.089 120.570 0.182 0.000 2.466 47 I HA 0.225 4.387 4.170 -0.013 0.000 0.289 47 I C -0.874 175.484 176.117 0.401 0.000 1.026 47 I CA -0.722 60.722 61.300 0.240 0.000 1.078 47 I CB 1.811 39.873 38.000 0.103 0.000 1.249 47 I HN 0.570 nan 8.210 nan 0.000 0.429 48 C N 5.401 125.025 119.300 0.540 0.000 2.540 48 C HA 0.166 4.619 4.460 -0.013 0.000 0.377 48 C C 1.829 176.971 174.990 0.254 0.000 1.274 48 C CA -0.027 59.240 59.018 0.414 0.000 1.718 48 C CB -0.839 27.119 27.740 0.363 0.000 2.391 48 C HN 0.956 nan 8.230 nan 0.000 0.565 49 T N 0.610 115.287 114.554 0.205 0.000 3.129 49 T HA -0.033 4.309 4.350 -0.013 0.000 0.251 49 T C 1.173 175.943 174.700 0.116 0.000 1.117 49 T CA 1.051 63.233 62.100 0.137 0.000 1.034 49 T CB -0.317 68.618 68.868 0.111 0.000 0.968 49 T HN 0.821 nan 8.240 nan 0.000 0.526 50 T N -2.240 112.396 114.554 0.137 0.000 3.069 50 T HA 0.621 4.964 4.350 -0.013 0.000 0.252 50 T C 1.338 176.099 174.700 0.102 0.000 1.053 50 T CA 0.162 62.330 62.100 0.114 0.000 0.964 50 T CB 0.192 69.140 68.868 0.134 0.000 1.005 50 T HN 0.812 nan 8.240 nan 0.000 0.532 51 G N 1.650 110.515 108.800 0.108 0.000 2.541 51 G HA2 -0.094 3.858 3.960 -0.013 0.000 0.208 51 G HA3 -0.094 3.858 3.960 -0.013 0.000 0.208 51 G C -0.988 173.963 174.900 0.086 0.000 1.191 51 G CA -0.565 44.586 45.100 0.085 0.000 1.217 51 G HN 0.533 nan 8.290 nan 0.000 0.566 52 K N 0.606 121.032 120.400 0.043 0.000 2.322 52 K HA 0.521 4.833 4.320 -0.013 0.000 0.283 52 K C -0.152 176.407 176.600 -0.068 0.000 1.042 52 K CA -0.619 55.669 56.287 0.002 0.000 0.958 52 K CB 0.897 33.377 32.500 -0.034 0.000 0.984 52 K HN 0.498 nan 8.250 nan 0.000 0.473 53 L N 7.864 129.001 121.223 -0.143 0.000 2.410 53 L HA 0.182 4.515 4.340 -0.013 0.000 0.273 53 L C -1.823 174.808 176.870 -0.398 0.000 1.144 53 L CA -1.128 53.449 54.840 -0.439 0.000 0.863 53 L CB 0.943 42.528 42.059 -0.790 0.000 1.140 53 L HN 0.606 nan 8.230 nan 0.000 0.463 54 P HA 0.048 nan 4.420 nan 0.000 0.257 54 P C -0.516 176.418 177.300 -0.610 0.000 1.281 54 P CA 0.305 63.156 63.100 -0.415 0.000 0.826 54 P CB 0.120 31.575 31.700 -0.407 0.000 1.237 55 V N -4.836 114.638 119.914 -0.733 0.000 3.102 55 V HA 0.724 4.836 4.120 -0.013 0.000 0.312 55 V C -3.185 172.551 176.094 -0.598 0.000 1.135 55 V CA -3.399 58.452 62.300 -0.748 0.000 1.022 55 V CB 1.460 32.907 31.823 -0.626 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.206 nan 4.420 nan 0.000 0.271 56 P C -0.147 177.082 177.300 -0.118 0.000 1.216 56 P CA 0.206 63.204 63.100 -0.171 0.000 0.771 56 P CB 0.398 32.024 31.700 -0.123 0.000 0.864 57 W N 4.635 125.998 121.300 0.106 0.000 2.305 57 W HA -0.161 4.454 4.660 -0.075 0.000 0.308 57 W C -0.663 175.938 176.519 0.136 0.000 1.226 57 W CA 1.687 59.133 57.345 0.168 0.000 1.253 57 W CB -2.487 27.177 29.460 0.341 0.000 1.146 57 W HN 0.551 nan 8.180 nan 0.000 0.507 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.601 179.063 177.300 0.270 0.000 1.146 58 P CA 2.760 66.061 63.100 0.335 0.000 0.808 58 P CB -0.550 31.310 31.700 0.268 0.000 0.779 59 T N -3.798 110.772 114.554 0.026 0.000 3.051 59 T HA -0.028 4.314 4.350 -0.013 0.000 0.269 59 T C 1.452 176.334 174.700 0.303 0.000 1.127 59 T CA 0.847 63.016 62.100 0.115 0.000 1.107 59 T CB -0.921 67.938 68.868 -0.016 0.000 0.898 59 T HN 0.086 nan 8.240 nan 0.000 0.517 60 L N 0.158 121.440 121.223 0.097 0.000 2.616 60 L HA 0.265 4.598 4.340 -0.013 0.000 0.229 60 L C 2.429 179.139 176.870 -0.266 0.000 1.110 60 L CA -0.141 54.554 54.840 -0.241 0.000 0.884 60 L CB -0.002 41.689 42.059 -0.614 0.000 1.115 60 L HN 0.107 nan 8.230 nan 0.000 0.481 61 V N 0.692 120.646 119.914 0.068 0.000 2.252 61 V HA -0.347 3.766 4.120 -0.013 0.000 0.249 61 V C 2.773 178.874 176.094 0.012 0.000 1.056 61 V CA 2.819 65.135 62.300 0.027 0.000 1.022 61 V CB -0.917 30.786 31.823 -0.200 0.000 0.641 61 V HN 0.684 nan 8.190 nan 0.000 0.445 62 T N -3.430 111.190 114.554 0.110 0.000 2.915 62 T HA -0.187 4.155 4.350 -0.013 0.000 0.269 62 T C 1.718 176.491 174.700 0.122 0.000 1.071 62 T CA 1.890 64.064 62.100 0.123 0.000 1.132 62 T CB -0.580 68.467 68.868 0.297 0.000 0.878 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.291 115.863 114.554 0.031 0.000 2.812 63 T HA 0.221 4.563 4.350 -0.013 0.000 0.264 63 T C 0.463 175.187 174.700 0.040 0.000 1.042 63 T CA 0.410 62.493 62.100 -0.029 0.000 1.140 63 T CB -0.349 68.389 68.868 -0.217 0.000 0.870 63 T HN 0.281 nan 8.240 nan 0.000 0.445 69 M N -0.617 118.995 119.600 0.019 0.000 2.358 69 M HA -0.151 4.322 4.480 -0.013 0.000 0.264 69 M C 2.275 178.321 176.300 -0.424 0.000 1.064 69 M CA 1.734 56.783 55.300 -0.417 0.000 1.093 69 M CB -0.399 31.484 32.600 -1.194 0.000 1.401 69 M HN 0.828 nan 8.290 nan 0.000 0.440 70 C N -1.003 118.209 119.300 -0.147 0.000 2.430 70 C HA -0.070 4.382 4.460 -0.013 0.000 0.288 70 C C 1.867 176.479 174.990 -0.629 0.000 1.448 70 C CA -0.147 58.690 59.018 -0.302 0.000 1.784 70 C CB -2.099 25.469 27.740 -0.286 0.000 1.776 70 C HN 0.372 nan 8.230 nan 0.000 0.547 71 F N 1.902 121.764 119.950 -0.147 0.000 2.773 71 F HA 0.443 4.958 4.527 -0.020 0.000 0.304 71 F C 1.784 177.528 175.800 -0.094 0.000 1.129 71 F CA 0.131 58.072 58.000 -0.099 0.000 1.378 71 F CB -0.642 38.361 39.000 0.005 0.000 1.095 71 F HN 0.227 nan 8.300 nan 0.000 0.565 72 A N 1.005 123.830 122.820 0.008 0.000 2.483 72 A HA 0.190 4.502 4.320 -0.013 0.000 0.238 72 A C 0.719 178.324 177.584 0.035 0.000 1.070 72 A CA -0.400 51.617 52.037 -0.034 0.000 0.770 72 A CB 0.105 19.056 19.000 -0.081 0.000 1.008 72 A HN 0.369 nan 8.150 nan 0.000 0.497 73 R N 1.799 122.272 120.500 -0.044 0.000 2.220 73 R HA 0.284 4.616 4.340 -0.013 0.000 0.340 73 R C -1.598 174.646 176.300 -0.094 0.000 1.076 73 R CA -0.125 55.962 56.100 -0.020 0.000 0.920 73 R CB -0.006 30.273 30.300 -0.035 0.000 1.062 73 R HN 0.667 nan 8.270 nan 0.000 0.469 74 Y N 6.144 126.391 120.300 -0.087 0.000 2.404 74 Y HA 0.241 4.782 4.550 -0.015 0.000 0.344 74 Y C -1.667 174.158 175.900 -0.125 0.000 0.995 74 Y CA -2.146 55.886 58.100 -0.113 0.000 1.201 74 Y CB 0.827 39.221 38.460 -0.110 0.000 1.151 74 Y HN 0.570 nan 8.280 nan 0.000 0.517 75 P HA -0.093 nan 4.420 nan 0.000 0.267 75 P C 0.592 177.870 177.300 -0.038 0.000 1.201 75 P CA 0.319 63.384 63.100 -0.058 0.000 0.775 75 P CB 0.804 32.430 31.700 -0.123 0.000 0.854 76 D N 1.291 121.717 120.400 0.043 0.000 2.133 76 D HA -0.282 4.350 4.640 -0.013 0.000 0.192 76 D C 1.542 177.875 176.300 0.055 0.000 1.001 76 D CA 1.462 55.490 54.000 0.047 0.000 0.844 76 D CB -0.203 40.636 40.800 0.066 0.000 0.944 76 D HN 0.577 nan 8.370 nan 0.000 0.447 77 H N -0.567 118.518 119.070 0.024 0.000 2.543 77 H HA -0.032 4.517 4.556 -0.012 0.000 0.286 77 H C 1.369 176.740 175.328 0.071 0.000 1.037 77 H CA 0.729 56.797 56.048 0.033 0.000 1.250 77 H CB -0.424 29.354 29.762 0.027 0.000 1.373 77 H HN 0.360 nan 8.280 nan 0.000 0.580 78 M N 0.276 119.709 119.600 -0.278 0.000 2.333 78 M HA 0.105 4.577 4.480 -0.013 0.000 0.257 78 M C 1.546 177.848 176.300 0.003 0.000 1.078 78 M CA -0.168 55.081 55.300 -0.086 0.000 1.005 78 M CB 0.553 33.033 32.600 -0.199 0.000 1.444 78 M HN -0.031 nan 8.290 nan 0.000 0.496 79 K N 0.983 121.348 120.400 -0.059 0.000 2.127 79 K HA -0.200 4.112 4.320 -0.013 0.000 0.208 79 K C 1.477 177.930 176.600 -0.245 0.000 1.047 79 K CA 1.341 57.549 56.287 -0.132 0.000 0.927 79 K CB -0.314 32.132 32.500 -0.090 0.000 0.716 79 K HN 0.579 nan 8.250 nan 0.000 0.450 80 Q N -0.102 119.519 119.800 -0.297 0.000 2.508 80 Q HA -0.113 4.219 4.340 -0.013 0.000 0.214 80 Q C 0.977 176.621 176.000 -0.594 0.000 0.979 80 Q CA 0.775 56.318 55.803 -0.434 0.000 0.911 80 Q CB -0.014 28.441 28.738 -0.471 0.000 0.969 80 Q HN 0.540 nan 8.270 nan 0.000 0.504 81 H N -0.473 118.469 119.070 -0.213 0.000 2.549 81 H HA 0.107 4.654 4.556 -0.014 0.000 0.279 81 H C -0.177 174.921 175.328 -0.384 0.000 1.018 81 H CA -0.005 55.901 56.048 -0.236 0.000 1.175 81 H CB 0.502 30.105 29.762 -0.264 0.000 1.485 81 H HN 0.095 nan 8.280 nan 0.000 0.543 82 D N 0.960 121.021 120.400 -0.564 0.000 2.494 82 D HA -0.053 4.580 4.640 -0.013 0.000 0.217 82 D C 1.033 177.107 176.300 -0.376 0.000 1.153 82 D CA -0.556 52.945 54.000 -0.831 0.000 0.954 82 D CB -0.341 39.793 40.800 -1.110 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.349 123.022 119.950 -0.461 0.000 2.126 83 F HA -0.168 4.349 4.527 -0.018 0.000 0.299 83 F C 1.110 176.684 175.800 -0.377 0.000 1.096 83 F CA 1.453 59.176 58.000 -0.462 0.000 1.255 83 F CB -0.183 38.421 39.000 -0.659 0.000 0.997 83 F HN 0.226 nan 8.300 nan 0.000 0.479 84 F N 0.994 120.839 119.950 -0.175 0.000 2.113 84 F HA -0.093 4.435 4.527 0.002 0.000 0.297 84 F C 2.353 178.067 175.800 -0.142 0.000 1.103 84 F CA 1.608 59.484 58.000 -0.206 0.000 1.248 84 F CB -0.952 38.035 39.000 -0.022 0.000 0.999 84 F HN -0.160 nan 8.300 nan 0.000 0.475 85 K N 0.246 120.627 120.400 -0.031 0.000 2.155 85 K HA -0.102 4.210 4.320 -0.013 0.000 0.203 85 K C 2.250 178.838 176.600 -0.021 0.000 1.052 85 K CA 1.383 57.635 56.287 -0.058 0.000 0.948 85 K CB -0.396 31.995 32.500 -0.182 0.000 0.728 85 K HN 0.313 nan 8.250 nan 0.000 0.448 86 S N 0.938 116.532 115.700 -0.177 0.000 2.419 86 S HA -0.094 4.368 4.470 -0.013 0.000 0.233 86 S C 2.109 176.607 174.600 -0.171 0.000 1.016 86 S CA 0.961 59.054 58.200 -0.179 0.000 0.974 86 S CB -0.136 62.925 63.200 -0.231 0.000 0.786 86 S HN 0.271 nan 8.310 nan 0.000 0.492 87 A N 1.037 123.705 122.820 -0.253 0.000 2.169 87 A HA 0.390 4.703 4.320 -0.013 0.000 0.212 87 A C 1.063 178.663 177.584 0.027 0.000 1.153 87 A CA 0.191 52.130 52.037 -0.163 0.000 0.756 87 A CB -0.347 18.497 19.000 -0.260 0.000 0.813 87 A HN 0.481 nan 8.150 nan 0.000 0.471 88 M N -0.054 119.608 119.600 0.103 0.000 2.247 88 M HA 0.215 4.687 4.480 -0.013 0.000 0.326 88 M C -1.650 174.714 176.300 0.106 0.000 1.134 88 M CA -2.342 53.081 55.300 0.206 0.000 1.136 88 M CB 0.099 32.968 32.600 0.448 0.000 1.454 88 M HN -0.036 nan 8.290 nan 0.000 0.467 89 P HA 0.020 nan 4.420 nan 0.000 0.240 89 P C 0.473 177.876 177.300 0.172 0.000 1.190 89 P CA 0.859 64.078 63.100 0.199 0.000 0.781 89 P CB 0.300 32.000 31.700 -0.000 0.000 0.931 90 E N 0.627 120.882 120.200 0.092 0.000 2.085 90 E HA 0.108 4.450 4.350 -0.013 0.000 0.194 90 E C 1.446 178.084 176.600 0.064 0.000 0.994 90 E CA 1.614 58.056 56.400 0.070 0.000 0.801 90 E CB -0.771 28.960 29.700 0.051 0.000 0.743 90 E HN 0.361 nan 8.360 nan 0.000 0.453 91 G N -1.166 107.674 108.800 0.067 0.000 2.409 91 G HA2 0.051 4.004 3.960 -0.013 0.000 0.421 91 G HA3 0.051 4.004 3.960 -0.013 0.000 0.421 91 G C -1.373 173.584 174.900 0.095 0.000 1.259 91 G CA -0.599 44.502 45.100 0.001 0.000 1.011 91 G HN 0.280 nan 8.290 nan 0.000 0.497 92 Y N -2.855 117.517 120.300 0.120 0.000 2.615 92 Y HA 0.785 5.321 4.550 -0.023 0.000 0.341 92 Y C -0.144 175.868 175.900 0.187 0.000 1.089 92 Y CA -1.609 56.599 58.100 0.180 0.000 1.049 92 Y CB 1.064 39.702 38.460 0.295 0.000 1.296 92 Y HN 0.707 nan 8.280 nan 0.000 0.470 93 V N 2.397 122.564 119.914 0.421 0.000 2.546 93 V HA 0.326 4.438 4.120 -0.013 0.000 0.284 93 V C -0.472 175.885 176.094 0.437 0.000 1.050 93 V CA -0.383 62.113 62.300 0.326 0.000 0.981 93 V CB 1.262 33.213 31.823 0.213 0.000 0.990 93 V HN 0.829 nan 8.190 nan 0.000 0.474 94 Q N 3.507 123.528 119.800 0.369 0.000 2.327 94 Q HA 0.489 4.821 4.340 -0.013 0.000 0.270 94 Q C -0.960 175.174 176.000 0.222 0.000 1.022 94 Q CA -0.442 55.568 55.803 0.346 0.000 0.773 94 Q CB 1.538 30.529 28.738 0.422 0.000 1.251 94 Q HN 0.809 nan 8.270 nan 0.000 0.457 95 E N 2.888 123.197 120.200 0.181 0.000 2.212 95 E HA 0.564 4.906 4.350 -0.013 0.000 0.268 95 E C -1.014 175.661 176.600 0.124 0.000 0.902 95 E CA -0.777 55.701 56.400 0.130 0.000 0.779 95 E CB 1.884 31.647 29.700 0.105 0.000 1.172 95 E HN 0.420 nan 8.360 nan 0.000 0.409 96 R N 0.970 121.524 120.500 0.089 0.000 2.808 96 R HA 0.545 4.878 4.340 -0.013 0.000 0.272 96 R C -1.090 175.204 176.300 -0.010 0.000 0.995 96 R CA -0.876 55.263 56.100 0.065 0.000 0.917 96 R CB 2.392 32.727 30.300 0.058 0.000 1.217 96 R HN 0.410 nan 8.270 nan 0.000 0.471 97 T N 2.237 116.758 114.554 -0.056 0.000 2.812 97 T HA 0.524 4.867 4.350 -0.013 0.000 0.282 97 T C -0.113 174.338 174.700 -0.415 0.000 0.990 97 T CA -0.506 61.420 62.100 -0.291 0.000 0.960 97 T CB 1.056 69.659 68.868 -0.442 0.000 0.948 97 T HN 0.313 nan 8.240 nan 0.000 0.438 98 I N 3.477 123.719 120.570 -0.547 0.000 2.382 98 I HA 0.408 4.571 4.170 -0.013 0.000 0.286 98 I C -0.987 174.689 176.117 -0.735 0.000 1.002 98 I CA -0.762 60.127 61.300 -0.685 0.000 1.135 98 I CB 1.081 38.595 38.000 -0.810 0.000 1.288 98 I HN 0.547 nan 8.210 nan 0.000 0.448 99 F N 6.096 125.782 119.950 -0.440 0.000 2.361 99 F HA 0.414 4.936 4.527 -0.008 0.000 0.364 99 F C -0.109 175.442 175.800 -0.415 0.000 1.120 99 F CA -0.487 57.325 58.000 -0.313 0.000 1.102 99 F CB 0.545 39.435 39.000 -0.184 0.000 1.183 99 F HN 0.222 nan 8.300 nan 0.000 0.476 100 F N 2.783 122.694 119.950 -0.065 0.000 2.424 100 F HA 0.277 4.777 4.527 -0.046 0.000 0.356 100 F C 0.616 176.402 175.800 -0.023 0.000 1.110 100 F CA -0.843 57.133 58.000 -0.039 0.000 1.161 100 F CB 0.811 39.783 39.000 -0.047 0.000 1.115 100 F HN 0.288 nan 8.300 nan 0.000 0.507 101 K N 3.503 123.978 120.400 0.124 0.000 2.451 101 K HA 0.004 4.317 4.320 -0.013 0.000 0.280 101 K C 0.240 176.878 176.600 0.065 0.000 1.020 101 K CA 0.384 56.710 56.287 0.064 0.000 1.008 101 K CB 0.078 32.604 32.500 0.043 0.000 0.917 101 K HN 0.666 nan 8.250 nan 0.000 0.478 102 D N 1.617 122.033 120.400 0.027 0.000 3.012 102 D HA -0.212 4.421 4.640 -0.013 0.000 0.222 102 D C -0.437 175.868 176.300 0.008 0.000 1.167 102 D CA 1.449 55.457 54.000 0.014 0.000 0.854 102 D CB -0.599 40.213 40.800 0.021 0.000 1.107 102 D HN 0.736 nan 8.370 nan 0.000 0.421 103 D N -2.069 118.325 120.400 -0.010 0.000 3.309 103 D HA 0.513 5.146 4.640 -0.013 0.000 0.335 103 D C 0.526 176.655 176.300 -0.285 0.000 1.393 103 D CA 0.312 54.262 54.000 -0.084 0.000 0.963 103 D CB 0.489 41.299 40.800 0.016 0.000 1.431 103 D HN 0.006 nan 8.370 nan 0.000 0.583 104 G N -0.791 107.500 108.800 -0.848 0.000 2.508 104 G HA2 0.510 4.462 3.960 -0.013 0.000 0.278 104 G HA3 0.510 4.462 3.960 -0.013 0.000 0.278 104 G C -0.508 173.841 174.900 -0.918 0.000 1.389 104 G CA -0.277 43.997 45.100 -1.377 0.000 1.050 104 G HN 0.659 nan 8.290 nan 0.000 0.522 105 N N -2.761 115.541 118.700 -0.664 0.000 2.262 105 N HA 0.478 5.210 4.740 -0.013 0.000 0.295 105 N C -1.786 173.855 175.510 0.217 0.000 1.161 105 N CA -0.830 52.105 53.050 -0.193 0.000 0.767 105 N CB 1.622 39.868 38.487 -0.402 0.000 1.499 105 N HN 0.318 nan 8.380 nan 0.000 0.476 106 Y N 0.145 120.526 120.300 0.135 0.000 2.361 106 Y HA 0.502 5.021 4.550 -0.052 0.000 0.332 106 Y C 0.004 175.845 175.900 -0.097 0.000 1.101 106 Y CA -1.019 57.143 58.100 0.104 0.000 1.137 106 Y CB 1.528 40.069 38.460 0.134 0.000 1.207 106 Y HN 0.441 nan 8.280 nan 0.000 0.463 107 K N 1.442 121.902 120.400 0.099 0.000 2.345 107 K HA 0.589 4.901 4.320 -0.013 0.000 0.255 107 K C -0.721 175.880 176.600 0.002 0.000 0.934 107 K CA -0.796 55.487 56.287 -0.006 0.000 0.801 107 K CB 1.869 34.354 32.500 -0.025 0.000 1.137 107 K HN 0.707 nan 8.250 nan 0.000 0.424 108 T N -0.139 114.418 114.554 0.005 0.000 2.861 108 T HA 0.516 4.858 4.350 -0.013 0.000 0.287 108 T C -0.664 174.056 174.700 0.034 0.000 1.003 108 T CA -1.005 61.099 62.100 0.007 0.000 0.977 108 T CB 1.681 70.557 68.868 0.013 0.000 0.996 108 T HN 0.546 nan 8.240 nan 0.000 0.448 109 R N 1.419 121.938 120.500 0.033 0.000 2.513 109 R HA 0.749 5.082 4.340 -0.013 0.000 0.301 109 R C -1.271 175.070 176.300 0.068 0.000 0.968 109 R CA -0.593 55.542 56.100 0.057 0.000 0.872 109 R CB 1.566 31.893 30.300 0.045 0.000 1.177 109 R HN 1.005 nan 8.270 nan 0.000 0.444 110 A N 3.407 126.289 122.820 0.103 0.000 2.454 110 A HA 0.536 4.849 4.320 -0.013 0.000 0.302 110 A C -1.298 176.350 177.584 0.107 0.000 1.079 110 A CA -0.737 51.364 52.037 0.107 0.000 0.731 110 A CB 1.770 20.854 19.000 0.138 0.000 1.299 110 A HN 0.756 nan 8.150 nan 0.000 0.413 111 E N 0.670 120.909 120.200 0.065 0.000 2.199 111 E HA 0.503 4.846 4.350 -0.013 0.000 0.265 111 E C -1.449 175.123 176.600 -0.047 0.000 0.882 111 E CA -0.663 55.751 56.400 0.024 0.000 0.759 111 E CB 2.273 31.988 29.700 0.025 0.000 1.148 111 E HN 0.359 nan 8.360 nan 0.000 0.412 112 V N 4.266 124.064 119.914 -0.194 0.000 2.357 112 V HA 0.454 4.566 4.120 -0.013 0.000 0.284 112 V C -0.180 175.710 176.094 -0.340 0.000 1.018 112 V CA -0.510 61.591 62.300 -0.331 0.000 0.841 112 V CB 0.756 32.218 31.823 -0.603 0.000 0.991 112 V HN 0.692 nan 8.190 nan 0.000 0.437 113 K N 3.339 123.607 120.400 -0.220 0.000 2.615 113 K HA 0.597 4.910 4.320 -0.013 0.000 0.291 113 K C -1.565 174.931 176.600 -0.174 0.000 1.017 113 K CA -0.941 55.261 56.287 -0.141 0.000 0.882 113 K CB 1.283 33.761 32.500 -0.036 0.000 1.522 113 K HN 0.181 nan 8.250 nan 0.000 0.412 114 F N 1.401 121.329 119.950 -0.037 0.000 2.399 114 F HA 0.250 4.775 4.527 -0.003 0.000 0.342 114 F C 0.368 176.154 175.800 -0.024 0.000 1.106 114 F CA 0.135 58.112 58.000 -0.039 0.000 1.196 114 F CB 1.069 40.025 39.000 -0.073 0.000 1.163 114 F HN 0.333 nan 8.300 nan 0.000 0.547 115 E N 2.686 122.989 120.200 0.172 0.000 2.255 115 E HA 0.380 4.723 4.350 -0.013 0.000 0.245 115 E C 0.621 177.293 176.600 0.120 0.000 0.909 115 E CA -0.013 56.450 56.400 0.106 0.000 0.747 115 E CB 1.106 30.840 29.700 0.056 0.000 1.215 115 E HN 0.817 nan 8.360 nan 0.000 0.424 116 G N 4.314 113.174 108.800 0.100 0.000 2.531 116 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.274 116 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.274 116 G C 0.444 175.403 174.900 0.098 0.000 1.159 116 G CA 0.242 45.379 45.100 0.061 0.000 0.969 116 G HN 0.492 nan 8.290 nan 0.000 0.554 117 D N 1.309 121.760 120.400 0.085 0.000 2.349 117 D HA 0.202 4.835 4.640 -0.013 0.000 0.224 117 D C 1.083 177.540 176.300 0.261 0.000 1.029 117 D CA 1.278 55.341 54.000 0.105 0.000 0.879 117 D CB 0.033 40.863 40.800 0.050 0.000 0.906 117 D HN 0.357 nan 8.370 nan 0.000 0.528 118 T N 1.581 116.276 114.554 0.236 0.000 2.795 118 T HA 0.247 4.589 4.350 -0.013 0.000 0.282 118 T C -0.084 174.639 174.700 0.038 0.000 0.980 118 T CA -0.650 61.532 62.100 0.136 0.000 1.012 118 T CB 2.059 70.964 68.868 0.062 0.000 0.936 118 T HN -0.107 nan 8.240 nan 0.000 0.457 119 L N 5.395 126.550 121.223 -0.113 0.000 2.260 119 L HA 0.530 4.863 4.340 -0.013 0.000 0.289 119 L C -0.884 175.910 176.870 -0.126 0.000 1.057 119 L CA -0.283 54.321 54.840 -0.393 0.000 0.811 119 L CB 0.469 42.316 42.059 -0.354 0.000 1.184 119 L HN 0.400 nan 8.230 nan 0.000 0.429 120 V N 5.369 125.200 119.914 -0.138 0.000 2.513 120 V HA 0.413 4.525 4.120 -0.013 0.000 0.299 120 V C -0.065 176.015 176.094 -0.023 0.000 1.035 120 V CA -0.836 61.439 62.300 -0.042 0.000 0.889 120 V CB 1.935 33.744 31.823 -0.022 0.000 0.988 120 V HN 0.788 nan 8.190 nan 0.000 0.440 121 N N 4.026 122.752 118.700 0.043 0.000 2.569 121 N HA 0.360 5.093 4.740 -0.013 0.000 0.254 121 N C -0.640 174.930 175.510 0.100 0.000 1.004 121 N CA -0.502 52.594 53.050 0.078 0.000 0.904 121 N CB 0.895 39.474 38.487 0.154 0.000 1.165 121 N HN 0.585 nan 8.380 nan 0.000 0.513 122 R N 3.432 123.974 120.500 0.070 0.000 2.255 122 R HA 0.536 4.869 4.340 -0.013 0.000 0.326 122 R C -0.374 175.973 176.300 0.079 0.000 0.986 122 R CA -0.532 55.611 56.100 0.073 0.000 0.847 122 R CB 1.180 31.507 30.300 0.046 0.000 1.111 122 R HN 0.495 nan 8.270 nan 0.000 0.452 123 I N 1.763 122.386 120.570 0.089 0.000 2.545 123 I HA 0.284 4.447 4.170 -0.013 0.000 0.292 123 I C -0.307 175.821 176.117 0.019 0.000 1.040 123 I CA -0.760 60.582 61.300 0.070 0.000 1.068 123 I CB 2.384 40.444 38.000 0.100 0.000 1.251 123 I HN 0.415 nan 8.210 nan 0.000 0.424 124 E N 5.920 126.116 120.200 -0.007 0.000 2.171 124 E HA 0.648 4.990 4.350 -0.013 0.000 0.271 124 E C -1.243 175.308 176.600 -0.081 0.000 0.916 124 E CA -0.755 55.613 56.400 -0.054 0.000 0.774 124 E CB 3.054 32.731 29.700 -0.038 0.000 1.128 124 E HN 0.393 nan 8.360 nan 0.000 0.403 125 L N 2.463 123.595 121.223 -0.153 0.000 2.362 125 L HA 0.518 4.851 4.340 -0.013 0.000 0.275 125 L C -1.404 175.358 176.870 -0.180 0.000 0.998 125 L CA -0.798 53.930 54.840 -0.187 0.000 0.820 125 L CB 1.030 42.910 42.059 -0.298 0.000 1.270 125 L HN 0.281 nan 8.230 nan 0.000 0.415 126 K N 3.699 124.042 120.400 -0.097 0.000 2.376 126 K HA 0.654 4.966 4.320 -0.013 0.000 0.257 126 K C -0.543 176.103 176.600 0.077 0.000 0.939 126 K CA -0.527 55.741 56.287 -0.031 0.000 0.809 126 K CB 2.037 34.532 32.500 -0.009 0.000 1.121 126 K HN 0.781 nan 8.250 nan 0.000 0.425 127 G N 2.728 111.629 108.800 0.169 0.000 2.452 127 G HA2 0.780 4.733 3.960 -0.013 0.000 0.324 127 G HA3 0.780 4.733 3.960 -0.013 0.000 0.324 127 G C -0.411 174.749 174.900 0.432 0.000 1.214 127 G CA -0.686 44.715 45.100 0.503 0.000 0.947 127 G HN 0.574 nan 8.290 nan 0.000 0.478 128 I N -1.635 119.176 120.570 0.401 0.000 2.969 128 I HA 0.602 4.764 4.170 -0.013 0.000 0.307 128 I C -0.345 175.775 176.117 0.004 0.000 1.149 128 I CA -0.999 60.410 61.300 0.180 0.000 1.008 128 I CB 2.621 40.664 38.000 0.071 0.000 1.232 128 I HN 0.521 nan 8.210 nan 0.000 0.435 129 D N 1.437 121.841 120.400 0.008 0.000 3.012 129 D HA -0.193 4.440 4.640 -0.013 0.000 0.222 129 D C -0.485 175.695 176.300 -0.200 0.000 1.167 129 D CA 1.135 55.078 54.000 -0.095 0.000 0.854 129 D CB -0.899 39.823 40.800 -0.130 0.000 1.107 129 D HN 0.400 nan 8.370 nan 0.000 0.421 130 F N 0.956 120.915 119.950 0.015 0.000 2.418 130 F HA 0.196 4.714 4.527 -0.015 0.000 0.341 130 F C 1.609 177.401 175.800 -0.013 0.000 1.120 130 F CA 0.017 58.007 58.000 -0.017 0.000 1.232 130 F CB 0.611 39.586 39.000 -0.041 0.000 1.175 130 F HN -0.391 nan 8.300 nan 0.000 0.569 131 K N 2.311 122.805 120.400 0.158 0.000 2.339 131 K HA 0.039 4.352 4.320 -0.013 0.000 0.286 131 K C 0.834 177.485 176.600 0.085 0.000 1.050 131 K CA -0.339 56.002 56.287 0.089 0.000 0.956 131 K CB 0.791 33.320 32.500 0.048 0.000 0.990 131 K HN 0.538 nan 8.250 nan 0.000 0.475 132 E N 1.918 122.160 120.200 0.071 0.000 2.204 132 E HA -0.177 4.165 4.350 -0.013 0.000 0.195 132 E C 0.289 176.896 176.600 0.011 0.000 0.990 132 E CA 1.356 57.787 56.400 0.051 0.000 0.821 132 E CB 0.117 29.858 29.700 0.069 0.000 0.750 132 E HN 0.628 nan 8.360 nan 0.000 0.477 133 D N -1.470 118.938 120.400 0.014 0.000 2.479 133 D HA 0.148 4.781 4.640 -0.013 0.000 0.218 133 D C 0.903 177.203 176.300 -0.000 0.000 1.177 133 D CA -0.088 53.915 54.000 0.005 0.000 0.830 133 D CB -0.179 40.628 40.800 0.012 0.000 1.014 133 D HN -0.011 nan 8.370 nan 0.000 0.503 134 G N 0.176 108.975 108.800 -0.001 0.000 2.508 134 G HA2 0.034 3.986 3.960 -0.013 0.000 0.278 134 G HA3 0.034 3.986 3.960 -0.013 0.000 0.278 134 G C 0.879 175.759 174.900 -0.034 0.000 1.389 134 G CA -0.559 44.541 45.100 -0.001 0.000 1.050 134 G HN -0.021 nan 8.290 nan 0.000 0.522 135 N N -0.933 117.747 118.700 -0.033 0.000 2.396 135 N HA -0.056 4.677 4.740 -0.013 0.000 0.180 135 N C 1.963 177.378 175.510 -0.159 0.000 1.028 135 N CA 0.670 53.684 53.050 -0.059 0.000 0.893 135 N CB 0.047 38.521 38.487 -0.022 0.000 0.967 135 N HN 0.362 nan 8.380 nan 0.000 0.440 136 I N 0.319 120.754 120.570 -0.227 0.000 2.594 136 I HA -0.027 4.135 4.170 -0.013 0.000 0.237 136 I C 2.049 177.854 176.117 -0.520 0.000 1.071 136 I CA 0.405 61.440 61.300 -0.441 0.000 1.427 136 I CB -0.305 37.318 38.000 -0.628 0.000 1.218 136 I HN -0.094 nan 8.210 nan 0.000 0.444 137 L N 0.505 121.488 121.223 -0.399 0.000 2.275 137 L HA -0.047 4.285 4.340 -0.013 0.000 0.215 137 L C 2.132 178.828 176.870 -0.291 0.000 1.119 137 L CA 1.089 55.687 54.840 -0.404 0.000 0.790 137 L CB -0.817 41.097 42.059 -0.241 0.000 0.919 137 L HN 0.411 nan 8.230 nan 0.000 0.443 138 G N -2.699 105.993 108.800 -0.180 0.000 2.985 138 G HA2 -0.067 3.885 3.960 -0.013 0.000 0.209 138 G HA3 -0.067 3.885 3.960 -0.013 0.000 0.209 138 G C 0.302 175.217 174.900 0.024 0.000 1.165 138 G CA -0.299 44.770 45.100 -0.052 0.000 0.776 138 G HN 0.541 nan 8.290 nan 0.000 0.541 139 H N -0.107 118.888 119.070 -0.125 0.000 2.591 139 H HA -0.118 4.430 4.556 -0.013 0.000 0.325 139 H C 0.556 175.852 175.328 -0.053 0.000 1.096 139 H CA 1.262 57.248 56.048 -0.102 0.000 1.108 139 H CB -1.010 28.693 29.762 -0.099 0.000 1.590 139 H HN 0.497 nan 8.280 nan 0.000 0.399 140 K N 0.735 121.146 120.400 0.019 0.000 2.399 140 K HA 0.287 4.599 4.320 -0.013 0.000 0.204 140 K C 0.747 177.369 176.600 0.036 0.000 1.023 140 K CA -0.048 56.257 56.287 0.029 0.000 1.127 140 K CB 1.206 33.714 32.500 0.014 0.000 0.856 140 K HN 0.178 nan 8.250 nan 0.000 0.514 141 L N 1.877 123.119 121.223 0.032 0.000 2.325 141 L HA 0.247 4.579 4.340 -0.013 0.000 0.279 141 L C 0.428 177.364 176.870 0.110 0.000 1.054 141 L CA -0.628 54.244 54.840 0.053 0.000 0.804 141 L CB 1.121 43.175 42.059 -0.009 0.000 1.200 141 L HN 0.095 nan 8.230 nan 0.000 0.436 142 E N 1.020 121.293 120.200 0.121 0.000 2.398 142 E HA -0.066 4.276 4.350 -0.013 0.000 0.263 142 E C -1.000 175.736 176.600 0.227 0.000 1.046 142 E CA -0.007 56.486 56.400 0.155 0.000 0.908 142 E CB 0.673 30.446 29.700 0.122 0.000 0.963 142 E HN 0.320 nan 8.360 nan 0.000 0.431 143 Y N 5.019 125.387 120.300 0.112 0.000 2.570 143 Y HA 0.057 4.606 4.550 -0.003 0.000 0.336 143 Y C -0.588 175.402 175.900 0.150 0.000 1.284 143 Y CA -0.133 58.051 58.100 0.140 0.000 1.761 143 Y CB -0.767 37.757 38.460 0.107 0.000 1.724 143 Y HN 0.507 nan 8.280 nan 0.000 0.455 144 N N 1.188 119.908 118.700 0.035 0.000 3.378 144 N HA 0.370 5.102 4.740 -0.013 0.000 0.294 144 N C -2.350 173.268 175.510 0.180 0.000 1.544 144 N CA -1.050 52.034 53.050 0.058 0.000 0.872 144 N CB 1.240 39.781 38.487 0.091 0.000 1.670 144 N HN 0.136 nan 8.380 nan 0.000 0.551 145 Y N -0.805 119.527 120.300 0.053 0.000 2.424 145 Y HA 0.424 4.993 4.550 0.032 0.000 0.323 145 Y C -1.524 174.433 175.900 0.095 0.000 1.174 145 Y CA -0.720 57.446 58.100 0.110 0.000 1.060 145 Y CB 1.613 40.132 38.460 0.098 0.000 1.314 145 Y HN 0.580 nan 8.280 nan 0.000 0.439 146 N N 1.939 120.622 118.700 -0.029 0.000 2.489 146 N HA 0.366 5.098 4.740 -0.013 0.000 0.284 146 N C -0.831 174.636 175.510 -0.071 0.000 1.158 146 N CA -0.452 52.546 53.050 -0.087 0.000 0.965 146 N CB 1.726 40.053 38.487 -0.267 0.000 1.195 146 N HN 0.480 nan 8.380 nan 0.000 0.506 147 S N 0.459 116.074 115.700 -0.140 0.000 2.564 147 S HA 0.247 4.709 4.470 -0.013 0.000 0.278 147 S C -0.533 173.857 174.600 -0.350 0.000 1.333 147 S CA -0.128 58.034 58.200 -0.064 0.000 1.048 147 S CB 0.087 63.285 63.200 -0.004 0.000 0.900 147 S HN 0.468 nan 8.310 nan 0.000 0.505 148 H N 0.349 119.477 119.070 0.097 0.000 2.980 148 H HA 0.404 4.957 4.556 -0.004 0.000 0.367 148 H C -0.749 174.574 175.328 -0.007 0.000 1.206 148 H CA -0.780 55.283 56.048 0.026 0.000 1.126 148 H CB 1.167 30.927 29.762 -0.003 0.000 1.838 148 H HN 0.570 nan 8.280 nan 0.000 0.552 149 N N 0.150 118.863 118.700 0.021 0.000 2.487 149 N HA 0.517 5.249 4.740 -0.013 0.000 0.292 149 N C -1.268 173.989 175.510 -0.423 0.000 1.108 149 N CA -0.743 52.182 53.050 -0.208 0.000 0.956 149 N CB 2.093 40.251 38.487 -0.550 0.000 1.176 149 N HN 0.062 nan 8.380 nan 0.000 0.484 150 V N 2.657 122.250 119.914 -0.535 0.000 2.378 150 V HA 0.263 4.376 4.120 -0.013 0.000 0.288 150 V C -1.165 174.618 176.094 -0.519 0.000 1.016 150 V CA -0.617 61.326 62.300 -0.595 0.000 0.840 150 V CB 0.146 31.620 31.823 -0.581 0.000 0.994 150 V HN 0.577 nan 8.190 nan 0.000 0.431 151 Y N 5.144 125.452 120.300 0.013 0.000 2.326 151 Y HA 0.589 5.133 4.550 -0.010 0.000 0.337 151 Y C 0.341 176.229 175.900 -0.019 0.000 1.023 151 Y CA -0.530 57.582 58.100 0.020 0.000 1.143 151 Y CB 1.086 39.556 38.460 0.016 0.000 1.183 151 Y HN 0.426 nan 8.280 nan 0.000 0.485 152 I N 5.803 126.360 120.570 -0.022 0.000 2.377 152 I HA 0.445 4.607 4.170 -0.013 0.000 0.293 152 I C -0.288 175.796 176.117 -0.054 0.000 0.987 152 I CA -0.733 60.509 61.300 -0.097 0.000 1.185 152 I CB 1.130 38.934 38.000 -0.326 0.000 1.341 152 I HN 0.577 nan 8.210 nan 0.000 0.455 153 M N 4.386 123.978 119.600 -0.013 0.000 2.644 153 M HA 0.790 5.262 4.480 -0.013 0.000 0.304 153 M C -0.618 175.660 176.300 -0.036 0.000 1.215 153 M CA -0.849 54.452 55.300 0.002 0.000 0.871 153 M CB 1.990 34.601 32.600 0.019 0.000 1.740 153 M HN 0.475 nan 8.290 nan 0.000 0.464 154 A N 0.794 123.605 122.820 -0.016 0.000 2.445 154 A HA 0.293 4.606 4.320 -0.013 0.000 0.242 154 A C -0.515 177.036 177.584 -0.055 0.000 1.075 154 A CA 0.018 52.024 52.037 -0.052 0.000 0.777 154 A CB 0.021 19.016 19.000 -0.008 0.000 1.013 154 A HN 0.831 nan 8.150 nan 0.000 0.493 155 D N 0.997 121.345 120.400 -0.087 0.000 2.456 155 D HA 0.240 4.872 4.640 -0.013 0.000 0.287 155 D C 0.903 177.179 176.300 -0.041 0.000 1.186 155 D CA -0.250 53.716 54.000 -0.057 0.000 0.916 155 D CB 0.296 41.052 40.800 -0.073 0.000 1.029 155 D HN 0.557 nan 8.370 nan 0.000 0.498 156 K N 0.654 121.043 120.400 -0.018 0.000 2.097 156 K HA -0.176 4.137 4.320 -0.013 0.000 0.206 156 K C 1.577 178.180 176.600 0.004 0.000 1.049 156 K CA 0.978 57.262 56.287 -0.004 0.000 0.933 156 K CB 0.167 32.671 32.500 0.007 0.000 0.717 156 K HN 0.333 nan 8.250 nan 0.000 0.442 157 Q N 1.094 120.897 119.800 0.005 0.000 2.234 157 Q HA -0.119 4.214 4.340 -0.013 0.000 0.206 157 Q C 1.072 177.081 176.000 0.015 0.000 0.980 157 Q CA 1.355 57.165 55.803 0.011 0.000 0.869 157 Q CB -0.016 28.729 28.738 0.011 0.000 0.912 157 Q HN 0.274 nan 8.270 nan 0.000 0.436 158 K N 0.051 120.456 120.400 0.009 0.000 2.399 158 K HA 0.096 4.409 4.320 -0.013 0.000 0.204 158 K C -0.098 176.516 176.600 0.024 0.000 1.023 158 K CA -0.142 56.156 56.287 0.017 0.000 1.127 158 K CB 0.442 32.948 32.500 0.010 0.000 0.856 158 K HN 0.047 nan 8.250 nan 0.000 0.514 159 N N 0.917 119.631 118.700 0.023 0.000 2.721 159 N HA -0.185 4.548 4.740 -0.013 0.000 0.249 159 N C -0.444 175.101 175.510 0.059 0.000 1.072 159 N CA 1.093 54.175 53.050 0.052 0.000 0.710 159 N CB -0.887 37.648 38.487 0.080 0.000 0.993 159 N HN 0.518 nan 8.380 nan 0.000 0.547 160 G N -1.218 107.532 108.800 -0.084 0.000 3.003 160 G HA2 0.731 4.684 3.960 -0.013 0.000 0.243 160 G HA3 0.731 4.684 3.960 -0.013 0.000 0.243 160 G C -0.625 173.959 174.900 -0.527 0.000 1.176 160 G CA -0.252 44.623 45.100 -0.376 0.000 0.812 160 G HN 0.550 nan 8.290 nan 0.000 0.584 161 I N -2.362 117.815 120.570 -0.656 0.000 3.074 161 I HA 0.821 4.983 4.170 -0.013 0.000 0.310 161 I C -1.378 174.602 176.117 -0.228 0.000 1.153 161 I CA -1.289 59.733 61.300 -0.464 0.000 0.993 161 I CB 2.639 40.257 38.000 -0.638 0.000 1.237 161 I HN 0.460 nan 8.210 nan 0.000 0.443 162 K N 2.852 123.186 120.400 -0.110 0.000 2.385 162 K HA 0.867 5.179 4.320 -0.013 0.000 0.248 162 K C -1.562 175.055 176.600 0.028 0.000 0.955 162 K CA -0.996 55.283 56.287 -0.012 0.000 0.816 162 K CB 3.065 35.577 32.500 0.019 0.000 1.250 162 K HN 0.447 nan 8.250 nan 0.000 0.434 163 V N 1.364 121.329 119.914 0.085 0.000 2.777 163 V HA 0.415 4.527 4.120 -0.013 0.000 0.306 163 V C -1.234 174.954 176.094 0.156 0.000 1.112 163 V CA -0.887 61.508 62.300 0.158 0.000 0.917 163 V CB 1.938 33.898 31.823 0.229 0.000 1.018 163 V HN 0.960 nan 8.190 nan 0.000 0.426 164 N N 4.050 122.859 118.700 0.182 0.000 2.235 164 N HA 0.779 5.511 4.740 -0.013 0.000 0.293 164 N C -1.442 174.244 175.510 0.293 0.000 1.083 164 N CA -0.217 52.818 53.050 -0.025 0.000 0.801 164 N CB 3.196 41.584 38.487 -0.165 0.000 1.559 164 N HN 0.650 nan 8.380 nan 0.000 0.472 165 F N -1.047 118.834 119.950 -0.115 0.000 2.878 165 F HA 0.487 4.978 4.527 -0.059 0.000 0.322 165 F C -1.784 173.957 175.800 -0.098 0.000 1.154 165 F CA -1.070 56.896 58.000 -0.057 0.000 0.896 165 F CB 0.748 39.702 39.000 -0.076 0.000 1.313 165 F HN 0.235 nan 8.300 nan 0.000 0.451 166 K N 2.193 122.647 120.400 0.091 0.000 2.244 166 K HA 0.687 5.000 4.320 -0.013 0.000 0.260 166 K C -1.345 175.186 176.600 -0.114 0.000 0.951 166 K CA -0.837 55.423 56.287 -0.047 0.000 0.826 166 K CB 2.194 34.694 32.500 -0.001 0.000 1.108 166 K HN 0.459 nan 8.250 nan 0.000 0.433 167 I N 2.995 123.385 120.570 -0.299 0.000 2.412 167 I HA 0.325 4.488 4.170 -0.013 0.000 0.296 167 I C -0.055 175.829 176.117 -0.388 0.000 0.987 167 I CA -0.707 60.213 61.300 -0.633 0.000 1.180 167 I CB 1.574 39.184 38.000 -0.652 0.000 1.340 167 I HN 0.492 nan 8.210 nan 0.000 0.455 168 R N 5.274 125.666 120.500 -0.180 0.000 2.288 168 R HA 0.372 4.704 4.340 -0.013 0.000 0.326 168 R C -0.730 175.464 176.300 -0.178 0.000 0.959 168 R CA -0.680 55.365 56.100 -0.091 0.000 0.834 168 R CB 1.084 31.410 30.300 0.043 0.000 1.157 168 R HN 0.472 nan 8.270 nan 0.000 0.470 169 H N 2.206 121.270 119.070 -0.010 0.000 2.552 169 H HA 0.166 4.692 4.556 -0.050 0.000 0.311 169 H C -0.131 175.201 175.328 0.006 0.000 1.071 169 H CA -0.706 55.322 56.048 -0.034 0.000 1.307 169 H CB 0.971 30.757 29.762 0.041 0.000 1.416 169 H HN 0.337 nan 8.280 nan 0.000 0.464 170 N N 3.269 122.036 118.700 0.112 0.000 2.454 170 N HA 0.052 4.785 4.740 -0.013 0.000 0.260 170 N C 0.343 175.911 175.510 0.096 0.000 1.218 170 N CA 0.160 53.261 53.050 0.085 0.000 0.904 170 N CB 0.787 39.313 38.487 0.065 0.000 1.065 170 N HN 0.462 nan 8.380 nan 0.000 0.462 171 I N 1.242 121.859 120.570 0.078 0.000 2.577 171 I HA 0.048 4.211 4.170 -0.013 0.000 0.300 171 I C 1.854 178.006 176.117 0.058 0.000 0.990 171 I CA -0.591 60.749 61.300 0.067 0.000 1.283 171 I CB 1.156 39.190 38.000 0.057 0.000 1.411 171 I HN 0.605 nan 8.210 nan 0.000 0.515 172 E N 2.580 122.813 120.200 0.055 0.000 2.233 172 E HA -0.290 4.052 4.350 -0.013 0.000 0.199 172 E C 0.622 177.246 176.600 0.041 0.000 1.004 172 E CA 1.708 58.138 56.400 0.051 0.000 0.819 172 E CB -0.378 29.350 29.700 0.047 0.000 0.738 172 E HN 0.794 nan 8.360 nan 0.000 0.478 173 D N -0.384 120.038 120.400 0.036 0.000 2.336 173 D HA 0.077 4.710 4.640 -0.013 0.000 0.229 173 D C 1.372 177.690 176.300 0.029 0.000 1.061 173 D CA 0.669 54.687 54.000 0.030 0.000 0.875 173 D CB 0.450 41.265 40.800 0.026 0.000 0.904 173 D HN 0.393 nan 8.370 nan 0.000 0.525 174 G N -0.809 108.011 108.800 0.033 0.000 2.234 174 G HA2 -0.282 3.671 3.960 -0.013 0.000 0.235 174 G HA3 -0.282 3.671 3.960 -0.013 0.000 0.235 174 G C 0.511 175.429 174.900 0.030 0.000 0.997 174 G CA 0.323 45.441 45.100 0.030 0.000 0.623 174 G HN 0.618 nan 8.290 nan 0.000 0.514 175 S N -0.777 114.943 115.700 0.033 0.000 2.632 175 S HA 0.776 5.238 4.470 -0.013 0.000 0.267 175 S C 0.520 175.146 174.600 0.044 0.000 1.193 175 S CA 0.465 58.685 58.200 0.033 0.000 1.003 175 S CB 1.139 64.358 63.200 0.032 0.000 1.073 175 S HN 1.658 nan 8.310 nan 0.000 0.553 176 V N 0.678 120.620 119.914 0.046 0.000 2.823 176 V HA 0.744 4.857 4.120 -0.013 0.000 0.312 176 V C -1.128 175.013 176.094 0.078 0.000 1.072 176 V CA -0.977 61.359 62.300 0.061 0.000 0.937 176 V CB 1.451 33.300 31.823 0.042 0.000 1.013 176 V HN 0.778 nan 8.190 nan 0.000 0.430 177 Q N 3.058 122.932 119.800 0.124 0.000 2.368 177 Q HA 0.613 4.946 4.340 -0.013 0.000 0.263 177 Q C -1.098 175.005 176.000 0.171 0.000 1.009 177 Q CA -0.335 55.569 55.803 0.168 0.000 0.818 177 Q CB 1.149 30.023 28.738 0.226 0.000 1.239 177 Q HN 0.852 nan 8.270 nan 0.000 0.464 178 L N 2.691 123.976 121.223 0.103 0.000 2.410 178 L HA 0.592 4.925 4.340 -0.013 0.000 0.273 178 L C 0.031 176.908 176.870 0.012 0.000 1.152 178 L CA -0.439 54.421 54.840 0.033 0.000 0.855 178 L CB 0.753 42.821 42.059 0.014 0.000 1.129 178 L HN 0.740 nan 8.230 nan 0.000 0.463 179 A N 2.684 125.438 122.820 -0.110 0.000 2.409 179 A HA 0.441 4.754 4.320 -0.013 0.000 0.300 179 A C -0.929 176.537 177.584 -0.197 0.000 1.273 179 A CA -0.586 51.238 52.037 -0.354 0.000 0.774 179 A CB 0.425 19.163 19.000 -0.437 0.000 1.144 179 A HN 0.726 nan 8.150 nan 0.000 0.472 180 D N 1.522 121.829 120.400 -0.156 0.000 2.316 180 D HA 0.435 5.067 4.640 -0.013 0.000 0.245 180 D C -0.564 175.720 176.300 -0.027 0.000 1.171 180 D CA 0.486 54.467 54.000 -0.032 0.000 0.856 180 D CB 0.399 41.253 40.800 0.091 0.000 1.090 180 D HN 0.592 nan 8.370 nan 0.000 0.476 181 H N 2.044 120.839 119.070 -0.459 0.000 2.517 181 H HA 0.316 4.838 4.556 -0.057 0.000 0.317 181 H C -0.818 174.246 175.328 -0.440 0.000 1.080 181 H CA -0.154 55.548 56.048 -0.576 0.000 1.301 181 H CB 0.309 29.210 29.762 -1.434 0.000 1.425 181 H HN 0.385 nan 8.280 nan 0.000 0.471 182 Y N 1.607 121.874 120.300 -0.056 0.000 2.352 182 Y HA 0.339 4.879 4.550 -0.016 0.000 0.339 182 Y C 0.093 176.020 175.900 0.046 0.000 0.992 182 Y CA -0.603 57.520 58.100 0.038 0.000 1.100 182 Y CB 1.709 40.246 38.460 0.129 0.000 1.192 182 Y HN 0.570 nan 8.280 nan 0.000 0.458 183 Q N 2.758 122.663 119.800 0.175 0.000 2.379 183 Q HA 0.546 4.878 4.340 -0.013 0.000 0.278 183 Q C -1.866 174.222 176.000 0.147 0.000 1.068 183 Q CA -0.825 55.086 55.803 0.179 0.000 0.816 183 Q CB 2.287 31.172 28.738 0.245 0.000 1.387 183 Q HN 0.789 nan 8.270 nan 0.000 0.413 184 Q N 1.675 121.552 119.800 0.128 0.000 2.389 184 Q HA 0.525 4.858 4.340 -0.013 0.000 0.277 184 Q C -1.650 174.402 176.000 0.087 0.000 1.082 184 Q CA -0.850 54.998 55.803 0.076 0.000 0.810 184 Q CB 2.354 31.134 28.738 0.069 0.000 1.374 184 Q HN 0.614 nan 8.270 nan 0.000 0.422 185 N N 0.118 118.820 118.700 0.003 0.000 2.225 185 N HA 0.618 5.350 4.740 -0.013 0.000 0.298 185 N C -1.708 173.800 175.510 -0.002 0.000 1.076 185 N CA -0.508 52.574 53.050 0.053 0.000 0.792 185 N CB 2.278 40.751 38.487 -0.024 0.000 1.498 185 N HN 0.552 nan 8.380 nan 0.000 0.474 186 T N -2.058 112.631 114.554 0.225 0.000 2.916 186 T HA 0.634 4.976 4.350 -0.013 0.000 0.305 186 T C -3.123 171.827 174.700 0.418 0.000 1.119 186 T CA -2.016 60.242 62.100 0.263 0.000 1.008 186 T CB 2.160 71.121 68.868 0.156 0.000 1.129 186 T HN 0.107 nan 8.240 nan 0.000 0.480 187 P HA 0.382 nan 4.420 nan 0.000 0.271 187 P C 0.517 177.936 177.300 0.198 0.000 1.218 187 P CA -0.549 62.720 63.100 0.282 0.000 0.780 187 P CB 0.885 32.690 31.700 0.175 0.000 0.901 188 I N 0.310 120.978 120.570 0.164 0.000 2.400 188 I HA 0.031 4.193 4.170 -0.013 0.000 0.248 188 I C 1.644 177.811 176.117 0.083 0.000 1.109 188 I CA 0.805 62.173 61.300 0.113 0.000 1.425 188 I CB -0.567 37.488 38.000 0.091 0.000 1.094 188 I HN 0.424 nan 8.210 nan 0.000 0.425 189 G N -0.186 108.657 108.800 0.073 0.000 2.616 189 G HA2 -0.041 3.912 3.960 -0.013 0.000 0.268 189 G HA3 -0.041 3.912 3.960 -0.013 0.000 0.268 189 G C -0.129 174.803 174.900 0.052 0.000 1.213 189 G CA -0.059 45.073 45.100 0.053 0.000 0.926 189 G HN 0.100 nan 8.290 nan 0.000 0.523 190 D N -1.132 119.291 120.400 0.039 0.000 2.339 190 D HA 0.168 4.800 4.640 -0.013 0.000 0.217 190 D C 1.675 177.992 176.300 0.028 0.000 1.050 190 D CA 0.365 54.387 54.000 0.036 0.000 0.856 190 D CB -0.131 40.686 40.800 0.029 0.000 0.922 190 D HN 0.482 nan 8.370 nan 0.000 0.518 191 G N 1.168 109.982 108.800 0.022 0.000 2.614 191 G HA2 0.264 4.217 3.960 -0.013 0.000 0.239 191 G HA3 0.264 4.217 3.960 -0.013 0.000 0.239 191 G C -1.989 172.918 174.900 0.011 0.000 1.240 191 G CA -0.801 44.306 45.100 0.012 0.000 0.842 191 G HN 0.083 nan 8.290 nan 0.000 0.584 192 P HA 0.389 nan 4.420 nan 0.000 0.274 192 P C -0.169 177.121 177.300 -0.016 0.000 1.246 192 P CA -0.323 62.779 63.100 0.003 0.000 0.795 192 P CB 1.307 33.004 31.700 -0.004 0.000 1.006 193 V N -2.053 117.859 119.914 -0.003 0.000 3.141 193 V HA 0.523 4.636 4.120 -0.013 0.000 0.312 193 V C -0.443 175.645 176.094 -0.010 0.000 1.157 193 V CA -1.297 60.978 62.300 -0.041 0.000 1.041 193 V CB 1.589 33.398 31.823 -0.023 0.000 1.071 193 V HN 0.268 nan 8.190 nan 0.000 0.441 194 L N 2.500 123.695 121.223 -0.047 0.000 2.278 194 L HA 0.457 4.790 4.340 -0.013 0.000 0.287 194 L C -0.413 176.504 176.870 0.078 0.000 1.072 194 L CA -0.196 54.624 54.840 -0.032 0.000 0.819 194 L CB 0.879 42.864 42.059 -0.123 0.000 1.176 194 L HN 0.482 nan 8.230 nan 0.000 0.435 195 L N 6.386 127.650 121.223 0.070 0.000 2.276 195 L HA 0.454 4.787 4.340 -0.013 0.000 0.286 195 L C -1.913 175.018 176.870 0.102 0.000 1.061 195 L CA -1.710 53.180 54.840 0.083 0.000 0.807 195 L CB 1.247 43.339 42.059 0.054 0.000 1.177 195 L HN 0.393 nan 8.230 nan 0.000 0.429 196 P HA 0.262 nan 4.420 nan 0.000 0.284 196 P C -1.134 176.313 177.300 0.244 0.000 1.258 196 P CA -0.708 62.565 63.100 0.288 0.000 0.824 196 P CB 1.315 33.215 31.700 0.332 0.000 1.038 197 D N 0.790 121.318 120.400 0.214 0.000 2.368 197 D HA 0.079 4.711 4.640 -0.013 0.000 0.240 197 D C 0.322 176.691 176.300 0.116 0.000 1.169 197 D CA 0.309 54.321 54.000 0.021 0.000 0.906 197 D CB 0.021 40.678 40.800 -0.237 0.000 1.187 197 D HN 0.224 nan 8.370 nan 0.000 0.435 198 N N 2.069 120.830 118.700 0.101 0.000 2.357 198 N HA 0.013 4.746 4.740 -0.013 0.000 0.257 198 N C 0.140 175.780 175.510 0.217 0.000 1.250 198 N CA 0.658 53.790 53.050 0.137 0.000 0.862 198 N CB 0.085 38.631 38.487 0.098 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.468 199 H N -0.662 118.468 119.070 0.101 0.000 2.883 199 H HA 0.386 4.935 4.556 -0.011 0.000 0.277 199 H C -1.266 174.168 175.328 0.178 0.000 1.451 199 H CA -0.873 55.229 56.048 0.089 0.000 1.157 199 H CB 0.622 30.353 29.762 -0.051 0.000 1.851 199 H HN 0.509 nan 8.280 nan 0.000 0.566 200 Y N -0.339 119.940 120.300 -0.035 0.000 2.605 200 Y HA 0.711 5.250 4.550 -0.017 0.000 0.343 200 Y C -1.499 174.298 175.900 -0.172 0.000 1.036 200 Y CA -1.462 56.475 58.100 -0.272 0.000 1.065 200 Y CB 1.604 39.750 38.460 -0.524 0.000 1.288 200 Y HN 0.479 nan 8.280 nan 0.000 0.481 201 L N 2.511 123.675 121.223 -0.099 0.000 2.307 201 L HA 0.553 4.886 4.340 -0.013 0.000 0.284 201 L C -0.459 176.429 176.870 0.029 0.000 1.023 201 L CA -0.849 53.917 54.840 -0.124 0.000 0.810 201 L CB 1.896 43.911 42.059 -0.073 0.000 1.231 201 L HN 0.702 nan 8.230 nan 0.000 0.423 202 S N 1.867 117.546 115.700 -0.036 0.000 2.429 202 S HA 0.547 5.009 4.470 -0.013 0.000 0.302 202 S C -0.962 173.630 174.600 -0.013 0.000 1.115 202 S CA -0.380 57.870 58.200 0.084 0.000 1.095 202 S CB 0.533 63.794 63.200 0.102 0.000 0.987 202 S HN 0.238 nan 8.310 nan 0.000 0.474 203 Y N 1.866 122.172 120.300 0.010 0.000 2.409 203 Y HA 0.486 5.050 4.550 0.023 0.000 0.339 203 Y C 0.278 176.233 175.900 0.092 0.000 1.033 203 Y CA -0.657 57.465 58.100 0.038 0.000 1.094 203 Y CB 1.520 39.988 38.460 0.012 0.000 1.210 203 Y HN 0.506 nan 8.280 nan 0.000 0.456 204 Q N 1.438 121.398 119.800 0.266 0.000 2.337 204 Q HA 0.689 5.022 4.340 -0.013 0.000 0.270 204 Q C -1.395 174.763 176.000 0.262 0.000 1.043 204 Q CA -0.707 55.249 55.803 0.255 0.000 0.794 204 Q CB 2.316 31.203 28.738 0.249 0.000 1.281 204 Q HN 0.572 nan 8.270 nan 0.000 0.446 205 S N 0.820 116.660 115.700 0.233 0.000 2.547 205 S HA 0.886 5.348 4.470 -0.013 0.000 0.281 205 S C -1.451 173.229 174.600 0.133 0.000 1.118 205 S CA -0.850 57.423 58.200 0.123 0.000 0.947 205 S CB 1.797 64.952 63.200 -0.075 0.000 1.053 205 S HN 0.625 nan 8.310 nan 0.000 0.482 206 A N 3.133 126.000 122.820 0.078 0.000 2.343 206 A HA 0.809 5.121 4.320 -0.013 0.000 0.308 206 A C -1.004 176.585 177.584 0.009 0.000 1.092 206 A CA -0.649 51.430 52.037 0.071 0.000 0.751 206 A CB 0.635 19.693 19.000 0.096 0.000 1.203 206 A HN 0.772 nan 8.150 nan 0.000 0.452 207 L N 2.308 123.504 121.223 -0.045 0.000 2.325 207 L HA 0.766 5.098 4.340 -0.013 0.000 0.278 207 L C 0.467 177.340 176.870 0.006 0.000 1.023 207 L CA -0.442 54.308 54.840 -0.149 0.000 0.811 207 L CB 1.941 43.641 42.059 -0.597 0.000 1.249 207 L HN 0.927 nan 8.230 nan 0.000 0.431 208 S N 1.343 117.126 115.700 0.139 0.000 2.776 208 S HA 0.703 5.165 4.470 -0.013 0.000 0.292 208 S C -1.256 173.472 174.600 0.215 0.000 1.187 208 S CA -1.115 57.225 58.200 0.232 0.000 0.834 208 S CB 2.574 65.845 63.200 0.119 0.000 1.199 208 S HN 0.378 nan 8.310 nan 0.000 0.514 209 K N 0.818 121.295 120.400 0.129 0.000 2.385 209 K HA 0.490 4.803 4.320 -0.013 0.000 0.248 209 K C -1.794 174.929 176.600 0.206 0.000 0.955 209 K CA -0.497 55.858 56.287 0.112 0.000 0.816 209 K CB 1.910 34.398 32.500 -0.019 0.000 1.250 209 K HN 0.801 nan 8.250 nan 0.000 0.434 210 D N 3.186 123.814 120.400 0.380 0.000 2.313 210 D HA 0.158 4.791 4.640 -0.013 0.000 0.239 210 D C -1.500 174.815 176.300 0.024 0.000 1.142 210 D CA -2.072 51.965 54.000 0.062 0.000 0.847 210 D CB 1.248 41.970 40.800 -0.130 0.000 1.082 210 D HN 0.074 nan 8.370 nan 0.000 0.480 211 P HA -0.053 nan 4.420 nan 0.000 0.226 211 P C 0.237 177.525 177.300 -0.019 0.000 1.153 211 P CA 0.484 63.590 63.100 0.010 0.000 0.777 211 P CB 0.398 32.102 31.700 0.007 0.000 0.794 212 N N 0.143 118.812 118.700 -0.050 0.000 2.314 212 N HA 0.020 4.753 4.740 -0.013 0.000 0.200 212 N C 0.199 175.646 175.510 -0.104 0.000 1.135 212 N CA 0.320 53.332 53.050 -0.065 0.000 0.835 212 N CB 0.161 38.613 38.487 -0.058 0.000 0.989 212 N HN 0.264 nan 8.380 nan 0.000 0.478 213 E N 0.912 121.018 120.200 -0.158 0.000 2.145 213 E HA 0.234 4.577 4.350 -0.013 0.000 0.270 213 E C 0.364 176.882 176.600 -0.136 0.000 0.906 213 E CA -0.440 55.802 56.400 -0.263 0.000 0.761 213 E CB 0.869 30.135 29.700 -0.725 0.000 1.116 213 E HN -0.293 nan 8.360 nan 0.000 0.408 214 K N 3.086 123.439 120.400 -0.077 0.000 2.356 214 K HA 0.206 4.519 4.320 -0.013 0.000 0.195 214 K C 0.258 176.876 176.600 0.030 0.000 1.037 214 K CA 0.209 56.490 56.287 -0.010 0.000 1.014 214 K CB 0.196 32.691 32.500 -0.009 0.000 0.815 214 K HN 0.437 nan 8.250 nan 0.000 0.507 215 R N 1.118 121.631 120.500 0.022 0.000 2.580 215 R HA 0.102 4.435 4.340 -0.013 0.000 0.267 215 R C -0.056 176.385 176.300 0.234 0.000 1.125 215 R CA -0.584 55.574 56.100 0.097 0.000 1.188 215 R CB 0.293 30.638 30.300 0.076 0.000 1.155 215 R HN -0.107 nan 8.270 nan 0.000 0.586 216 D N 1.326 121.880 120.400 0.257 0.000 2.348 216 D HA 0.069 4.702 4.640 -0.013 0.000 0.253 216 D C -0.675 175.902 176.300 0.462 0.000 1.161 216 D CA 0.485 54.701 54.000 0.360 0.000 0.876 216 D CB 0.387 41.397 40.800 0.351 0.000 1.160 216 D HN 0.530 nan 8.370 nan 0.000 0.459 217 H N 1.412 120.480 119.070 -0.004 0.000 2.967 217 H HA 0.451 5.000 4.556 -0.011 0.000 0.318 217 H C -1.741 172.954 175.328 -1.056 0.000 1.375 217 H CA -1.079 54.671 56.048 -0.497 0.000 1.132 217 H CB 0.749 30.374 29.762 -0.230 0.000 1.848 217 H HN 0.425 nan 8.280 nan 0.000 0.524 218 M N 2.293 121.290 119.600 -1.006 0.000 2.324 218 M HA 0.457 4.929 4.480 -0.013 0.000 0.288 218 M C -2.029 174.212 176.300 -0.097 0.000 1.097 218 M CA -0.780 54.149 55.300 -0.618 0.000 0.928 218 M CB 2.081 34.323 32.600 -0.597 0.000 1.648 218 M HN 0.387 nan 8.290 nan 0.000 0.460 219 V N 5.205 125.129 119.914 0.016 0.000 2.427 219 V HA 0.559 4.672 4.120 -0.013 0.000 0.286 219 V C -0.871 175.255 176.094 0.054 0.000 1.034 219 V CA -0.703 61.618 62.300 0.035 0.000 0.893 219 V CB 1.522 33.370 31.823 0.042 0.000 0.982 219 V HN 0.763 nan 8.190 nan 0.000 0.452 220 L N 6.478 127.738 121.223 0.061 0.000 2.356 220 L HA 0.751 5.083 4.340 -0.013 0.000 0.277 220 L C -1.147 175.716 176.870 -0.012 0.000 0.996 220 L CA -0.419 54.462 54.840 0.068 0.000 0.822 220 L CB 1.657 43.851 42.059 0.225 0.000 1.256 220 L HN 0.607 nan 8.230 nan 0.000 0.413 221 L N 4.483 125.682 121.223 -0.040 0.000 2.349 221 L HA 0.651 4.984 4.340 -0.013 0.000 0.278 221 L C -1.005 175.768 176.870 -0.160 0.000 0.996 221 L CA 0.204 54.967 54.840 -0.129 0.000 0.825 221 L CB 1.504 43.523 42.059 -0.067 0.000 1.243 221 L HN 0.732 nan 8.230 nan 0.000 0.412 222 E N 4.206 124.212 120.200 -0.323 0.000 2.293 222 E HA 0.462 4.805 4.350 -0.013 0.000 0.270 222 E C -1.769 174.523 176.600 -0.513 0.000 0.879 222 E CA -0.536 55.740 56.400 -0.207 0.000 0.756 222 E CB 2.185 31.858 29.700 -0.046 0.000 1.208 222 E HN 0.436 nan 8.360 nan 0.000 0.428 223 F N 1.010 120.952 119.950 -0.012 0.000 2.520 223 F HA 0.473 4.998 4.527 -0.005 0.000 0.322 223 F C -0.343 175.338 175.800 -0.198 0.000 1.103 223 F CA -0.822 57.140 58.000 -0.065 0.000 0.926 223 F CB 1.831 40.815 39.000 -0.026 0.000 1.154 223 F HN 0.062 nan 8.300 nan 0.000 0.453 224 V N 1.901 121.743 119.914 -0.121 0.000 2.569 224 V HA 0.552 4.664 4.120 -0.013 0.000 0.301 224 V C -0.781 175.153 176.094 -0.267 0.000 1.044 224 V CA -0.658 61.374 62.300 -0.446 0.000 0.874 224 V CB 1.914 33.260 31.823 -0.795 0.000 1.002 224 V HN 0.809 nan 8.190 nan 0.000 0.424 225 T N 3.583 117.975 114.554 -0.270 0.000 2.848 225 T HA 0.736 5.078 4.350 -0.013 0.000 0.285 225 T C 0.140 174.625 174.700 -0.357 0.000 0.995 225 T CA -0.305 61.648 62.100 -0.244 0.000 0.970 225 T CB 1.854 70.636 68.868 -0.143 0.000 0.976 225 T HN 0.963 nan 8.240 nan 0.000 0.441 226 A N 2.331 124.842 122.820 -0.516 0.000 2.371 226 A HA 0.876 5.188 4.320 -0.013 0.000 0.257 226 A C 0.311 177.590 177.584 -0.508 0.000 1.089 226 A CA -0.288 51.365 52.037 -0.639 0.000 0.794 226 A CB 0.106 18.355 19.000 -1.252 0.000 1.029 226 A HN 1.253 nan 8.150 nan 0.000 0.488 227 A N -0.266 122.181 122.820 -0.622 0.000 2.557 227 A HA 0.793 5.106 4.320 -0.013 0.000 0.292 227 A C 0.512 177.730 177.584 -0.610 0.000 1.139 227 A CA 0.005 51.682 52.037 -0.600 0.000 0.665 227 A CB 0.241 18.811 19.000 -0.718 0.000 1.285 227 A HN 2.653 nan 8.150 nan 0.000 0.433 228 G N -1.206 107.441 108.800 -0.254 0.000 2.148 228 G HA2 -0.080 3.872 3.960 -0.013 0.000 0.203 228 G HA3 -0.080 3.872 3.960 -0.013 0.000 0.203 228 G C -0.220 174.726 174.900 0.077 0.000 0.993 228 G CA 0.194 45.321 45.100 0.044 0.000 0.661 228 G HN 1.101 nan 8.290 nan 0.000 0.518 229 I N 2.697 123.289 120.570 0.036 0.000 2.420 229 I HA 0.311 4.474 4.170 -0.013 0.000 0.282 229 I C 1.137 177.373 176.117 0.198 0.000 1.019 229 I CA -0.329 61.011 61.300 0.068 0.000 1.130 229 I CB 1.406 39.379 38.000 -0.045 0.000 1.262 229 I HN 0.273 nan 8.210 nan 0.000 0.454 230 T N 0.000 114.625 114.554 0.119 0.000 3.816 230 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 230 T CA 0.000 62.130 62.100 0.050 0.000 1.349 230 T CB 0.000 68.876 68.868 0.013 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658