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 3kl9_1_H DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.724 174.700 0.039 0.000 1.109 3 T CA 0.000 62.135 62.100 0.058 0.000 1.349 3 T CB 0.000 68.895 68.868 0.045 0.000 0.612 4 L N 1.098 122.345 121.223 0.042 0.000 2.046 4 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 4 L C 2.181 179.050 176.870 -0.002 0.000 1.077 4 L CA 1.944 56.778 54.840 -0.009 0.000 0.747 4 L CB -0.380 41.674 42.059 -0.009 0.000 0.896 4 L HN 0.419 nan 8.230 nan 0.000 0.432 5 F N 0.566 120.468 119.950 -0.079 0.000 2.069 5 F HA -0.315 4.212 4.527 -0.001 0.000 0.298 5 F C 2.607 178.376 175.800 -0.052 0.000 1.113 5 F CA 2.125 60.076 58.000 -0.082 0.000 1.214 5 F CB -0.160 38.793 39.000 -0.078 0.000 0.978 5 F HN 0.113 nan 8.300 nan 0.000 0.474 6 S N 0.444 116.031 115.700 -0.188 0.000 2.370 6 S HA -0.249 4.220 4.470 -0.001 0.000 0.226 6 S C 1.831 176.312 174.600 -0.198 0.000 1.033 6 S CA 1.596 59.648 58.200 -0.247 0.000 1.011 6 S CB -0.592 62.573 63.200 -0.058 0.000 0.852 6 S HN 0.416 nan 8.310 nan 0.000 0.457 7 K N 0.753 121.089 120.400 -0.106 0.000 2.097 7 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 7 K C 2.003 178.555 176.600 -0.079 0.000 1.049 7 K CA 1.286 57.541 56.287 -0.053 0.000 0.933 7 K CB -0.319 32.166 32.500 -0.025 0.000 0.717 7 K HN 0.394 nan 8.250 nan 0.000 0.442 8 I N 0.604 121.094 120.570 -0.133 0.000 2.333 8 I HA -0.214 3.955 4.170 -0.001 0.000 0.246 8 I C 2.435 178.464 176.117 -0.147 0.000 1.106 8 I CA 0.802 62.063 61.300 -0.065 0.000 1.411 8 I CB -0.115 37.839 38.000 -0.076 0.000 1.082 8 I HN 0.103 nan 8.210 nan 0.000 0.420 9 K N 1.326 121.494 120.400 -0.386 0.000 2.032 9 K HA -0.280 4.040 4.320 -0.001 0.000 0.209 9 K C 2.107 178.583 176.600 -0.205 0.000 1.048 9 K CA 1.862 57.910 56.287 -0.398 0.000 0.927 9 K CB -0.105 32.000 32.500 -0.659 0.000 0.712 9 K HN 0.244 nan 8.250 nan 0.000 0.441 10 E N 0.177 120.269 120.200 -0.181 0.000 2.038 10 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 10 E C 1.967 178.449 176.600 -0.197 0.000 1.000 10 E CA 2.081 58.396 56.400 -0.141 0.000 0.803 10 E CB -0.038 29.610 29.700 -0.086 0.000 0.750 10 E HN 0.325 nan 8.360 nan 0.000 0.448 11 V N -0.374 119.396 119.914 -0.240 0.000 2.358 11 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 11 V C 2.543 178.550 176.094 -0.146 0.000 1.047 11 V CA 2.206 64.309 62.300 -0.327 0.000 1.035 11 V CB -1.641 30.009 31.823 -0.289 0.000 0.658 11 V HN 0.390 nan 8.190 nan 0.000 0.452 12 T N -1.358 113.178 114.554 -0.029 0.000 2.915 12 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 12 T C 1.639 176.349 174.700 0.017 0.000 1.071 12 T CA 1.649 63.781 62.100 0.053 0.000 1.132 12 T CB -0.520 68.440 68.868 0.154 0.000 0.878 12 T HN 0.642 nan 8.240 nan 0.000 0.479 13 E N 0.451 120.636 120.200 -0.025 0.000 2.478 13 E HA 0.256 4.605 4.350 -0.001 0.000 0.194 13 E C 0.032 176.623 176.600 -0.015 0.000 1.045 13 E CA -0.282 56.111 56.400 -0.012 0.000 0.868 13 E CB -0.055 29.631 29.700 -0.023 0.000 0.885 13 E HN 0.545 nan 8.360 nan 0.000 0.505 14 L N 1.214 122.408 121.223 -0.048 0.000 2.456 14 L HA 0.146 4.485 4.340 -0.001 0.000 0.272 14 L C 0.192 177.062 176.870 -0.001 0.000 1.189 14 L CA -0.482 54.334 54.840 -0.040 0.000 0.846 14 L CB 0.587 42.587 42.059 -0.098 0.000 1.111 14 L HN -0.024 nan 8.230 nan 0.000 0.475 15 A N 3.226 126.060 122.820 0.023 0.000 2.258 15 A HA 0.781 5.100 4.320 -0.001 0.000 0.316 15 A C -0.196 177.419 177.584 0.053 0.000 1.279 15 A CA -0.283 51.783 52.037 0.048 0.000 0.876 15 A CB 0.812 19.851 19.000 0.066 0.000 1.170 15 A HN 0.767 nan 8.150 nan 0.000 0.520 16 A N 3.320 126.173 122.820 0.056 0.000 2.667 16 A HA 0.558 4.877 4.320 -0.001 0.000 0.291 16 A C -0.587 177.042 177.584 0.075 0.000 1.123 16 A CA -0.262 51.816 52.037 0.070 0.000 0.832 16 A CB 0.327 19.360 19.000 0.055 0.000 1.396 16 A HN 0.879 nan 8.150 nan 0.000 0.401 17 V N 1.560 121.523 119.914 0.082 0.000 3.083 17 V HA 0.277 4.396 4.120 -0.001 0.000 0.306 17 V C 1.074 177.240 176.094 0.119 0.000 1.077 17 V CA -0.119 62.223 62.300 0.070 0.000 1.073 17 V CB 1.801 33.634 31.823 0.018 0.000 1.081 17 V HN 0.923 nan 8.190 nan 0.000 0.474 18 S N 2.541 118.293 115.700 0.086 0.000 2.563 18 S HA 0.315 4.784 4.470 -0.001 0.000 0.294 18 S C 1.237 175.940 174.600 0.170 0.000 1.279 18 S CA 0.453 58.706 58.200 0.089 0.000 1.069 18 S CB 0.205 63.425 63.200 0.034 0.000 0.828 18 S HN 1.594 nan 8.310 nan 0.000 0.497 19 G N 2.009 110.857 108.800 0.080 0.000 2.253 19 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.251 19 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.251 19 G C 0.068 174.802 174.900 -0.277 0.000 0.998 19 G CA 0.055 45.121 45.100 -0.057 0.000 0.621 19 G HN 0.842 nan 8.290 nan 0.000 0.524 20 H N 0.780 119.857 119.070 0.012 0.000 2.551 20 H HA 0.225 4.779 4.556 -0.002 0.000 0.238 20 H C 0.632 175.973 175.328 0.021 0.000 1.345 20 H CA 0.320 56.377 56.048 0.016 0.000 1.105 20 H CB 0.450 30.221 29.762 0.015 0.000 1.805 20 H HN 0.608 nan 8.280 nan 0.000 0.553 21 E N 0.278 120.522 120.200 0.073 0.000 2.451 21 E HA 0.164 4.513 4.350 -0.001 0.000 0.194 21 E C 1.396 178.022 176.600 0.044 0.000 1.027 21 E CA -0.062 56.374 56.400 0.061 0.000 0.914 21 E CB 0.274 30.004 29.700 0.050 0.000 1.054 21 E HN 0.328 nan 8.360 nan 0.000 0.461 22 A N 2.719 125.565 122.820 0.043 0.000 1.903 22 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 22 A C -0.157 177.455 177.584 0.047 0.000 1.191 22 A CA 1.581 53.641 52.037 0.038 0.000 0.638 22 A CB -1.487 17.535 19.000 0.037 0.000 0.823 22 A HN 0.269 nan 8.150 nan 0.000 0.451 23 P HA -0.071 nan 4.420 nan 0.000 0.218 23 P C 1.433 178.773 177.300 0.066 0.000 1.149 23 P CA 1.164 64.298 63.100 0.057 0.000 0.817 23 P CB -0.053 31.677 31.700 0.049 0.000 0.785 24 V N -0.574 119.373 119.914 0.054 0.000 2.649 24 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 24 V C 2.623 178.779 176.094 0.103 0.000 1.054 24 V CA 1.179 63.519 62.300 0.066 0.000 1.073 24 V CB -0.894 30.939 31.823 0.016 0.000 0.699 24 V HN 0.016 nan 8.190 nan 0.000 0.463 25 R N 0.903 121.435 120.500 0.054 0.000 2.091 25 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 25 R C 2.280 178.602 176.300 0.037 0.000 1.136 25 R CA 1.784 57.899 56.100 0.026 0.000 0.959 25 R CB -0.480 29.825 30.300 0.008 0.000 0.856 25 R HN 0.457 nan 8.270 nan 0.000 0.437 26 A N -0.126 122.728 122.820 0.057 0.000 1.978 26 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 26 A C 2.009 179.636 177.584 0.072 0.000 1.170 26 A CA 1.467 53.536 52.037 0.054 0.000 0.636 26 A CB -0.801 18.235 19.000 0.060 0.000 0.810 26 A HN 0.686 nan 8.150 nan 0.000 0.448 27 Y N 0.052 120.343 120.300 -0.014 0.000 2.220 27 Y HA -0.030 4.519 4.550 -0.001 0.000 0.291 27 Y C 1.901 177.788 175.900 -0.022 0.000 1.129 27 Y CA 1.623 59.714 58.100 -0.015 0.000 1.161 27 Y CB -0.190 38.261 38.460 -0.015 0.000 0.997 27 Y HN 0.179 nan 8.280 nan 0.000 0.522 28 L N 0.208 121.413 121.223 -0.030 0.000 2.056 28 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 28 L C 2.725 179.506 176.870 -0.149 0.000 1.078 28 L CA 1.603 56.357 54.840 -0.142 0.000 0.749 28 L CB -0.561 41.473 42.059 -0.041 0.000 0.901 28 L HN 0.210 nan 8.230 nan 0.000 0.433 29 R N 0.443 120.890 120.500 -0.089 0.000 2.094 29 R HA -0.249 4.090 4.340 -0.001 0.000 0.239 29 R C 2.278 178.523 176.300 -0.093 0.000 1.137 29 R CA 1.944 57.999 56.100 -0.073 0.000 0.943 29 R CB -0.296 29.981 30.300 -0.039 0.000 0.850 29 R HN 0.245 nan 8.270 nan 0.000 0.433 30 E N 0.320 120.454 120.200 -0.110 0.000 2.204 30 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 30 E C 1.216 177.732 176.600 -0.140 0.000 0.990 30 E CA 1.179 57.512 56.400 -0.112 0.000 0.821 30 E CB 0.211 29.853 29.700 -0.097 0.000 0.750 30 E HN 0.417 nan 8.360 nan 0.000 0.477 31 K N -0.525 119.749 120.400 -0.211 0.000 2.334 31 K HA 0.027 4.346 4.320 -0.001 0.000 0.195 31 K C 1.809 178.390 176.600 -0.031 0.000 1.045 31 K CA -0.121 56.063 56.287 -0.172 0.000 1.004 31 K CB 0.397 32.665 32.500 -0.385 0.000 0.837 31 K HN 0.029 nan 8.250 nan 0.000 0.510 32 L N 0.967 122.150 121.223 -0.067 0.000 2.202 32 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 32 L C 2.093 178.947 176.870 -0.026 0.000 1.083 32 L CA 1.717 56.543 54.840 -0.023 0.000 0.790 32 L CB -0.803 41.218 42.059 -0.063 0.000 0.942 32 L HN 0.054 nan 8.230 nan 0.000 0.452 33 T N 0.674 115.188 114.554 -0.067 0.000 2.665 33 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 33 T C -0.465 174.152 174.700 -0.139 0.000 1.035 33 T CA 1.820 63.867 62.100 -0.089 0.000 1.151 33 T CB -1.129 67.691 68.868 -0.080 0.000 0.862 33 T HN 0.239 nan 8.240 nan 0.000 0.438 34 P HA -0.012 nan 4.420 nan 0.000 0.226 34 P C 0.620 177.622 177.300 -0.496 0.000 1.153 34 P CA 0.950 63.806 63.100 -0.406 0.000 0.777 34 P CB 0.003 31.352 31.700 -0.585 0.000 0.794 35 H N -2.059 116.973 119.070 -0.064 0.000 2.486 35 H HA 0.428 4.983 4.556 -0.002 0.000 0.284 35 H C -0.077 175.205 175.328 -0.077 0.000 1.103 35 H CA -0.075 55.936 56.048 -0.063 0.000 1.089 35 H CB 0.769 30.494 29.762 -0.061 0.000 1.603 35 H HN -0.046 nan 8.280 nan 0.000 0.557 36 V N 0.893 120.788 119.914 -0.030 0.000 3.048 36 V HA 0.010 4.129 4.120 -0.001 0.000 0.303 36 V C 0.121 176.152 176.094 -0.105 0.000 1.214 36 V CA -0.662 61.590 62.300 -0.080 0.000 0.984 36 V CB 3.196 34.967 31.823 -0.087 0.000 1.054 36 V HN 0.121 nan 8.190 nan 0.000 0.430 37 D N 1.585 121.891 120.400 -0.157 0.000 2.162 37 D HA 0.046 4.685 4.640 -0.001 0.000 0.203 37 D C 0.520 176.759 176.300 -0.102 0.000 0.967 37 D CA 1.129 55.057 54.000 -0.119 0.000 0.840 37 D CB 0.735 41.450 40.800 -0.141 0.000 0.972 37 D HN 0.596 nan 8.370 nan 0.000 0.482 38 E N -0.087 120.016 120.200 -0.161 0.000 2.335 38 E HA 0.317 4.666 4.350 -0.001 0.000 0.280 38 E C -1.686 174.853 176.600 -0.102 0.000 0.918 38 E CA -0.391 55.948 56.400 -0.102 0.000 0.765 38 E CB 2.820 32.468 29.700 -0.086 0.000 1.218 38 E HN -0.300 nan 8.360 nan 0.000 0.425 39 V N 4.477 124.364 119.914 -0.045 0.000 2.357 39 V HA 0.386 4.505 4.120 -0.001 0.000 0.284 39 V C 0.185 176.298 176.094 0.032 0.000 1.018 39 V CA -0.565 61.721 62.300 -0.022 0.000 0.841 39 V CB 1.040 32.849 31.823 -0.024 0.000 0.991 39 V HN 0.481 nan 8.190 nan 0.000 0.437 40 V N 2.173 122.134 119.914 0.077 0.000 3.113 40 V HA 0.883 5.002 4.120 -0.001 0.000 0.316 40 V C -0.288 175.975 176.094 0.282 0.000 1.125 40 V CA -0.533 61.876 62.300 0.182 0.000 1.026 40 V CB 2.251 34.224 31.823 0.251 0.000 1.080 40 V HN 0.679 nan 8.190 nan 0.000 0.444 41 T N 1.432 116.186 114.554 0.333 0.000 2.952 41 T HA 0.513 4.862 4.350 -0.001 0.000 0.305 41 T C -1.219 173.670 174.700 0.314 0.000 1.064 41 T CA -0.307 61.970 62.100 0.294 0.000 1.008 41 T CB 1.443 70.400 68.868 0.149 0.000 1.078 41 T HN 1.243 nan 8.240 nan 0.000 0.459 42 D N 1.564 122.146 120.400 0.304 0.000 2.466 42 D HA 0.380 5.019 4.640 -0.001 0.000 0.262 42 D C 1.629 177.970 176.300 0.068 0.000 1.177 42 D CA -0.197 53.880 54.000 0.128 0.000 1.035 42 D CB 0.094 40.948 40.800 0.091 0.000 1.105 42 D HN 0.570 nan 8.370 nan 0.000 0.551 43 G N -0.992 107.814 108.800 0.010 0.000 2.470 43 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.220 43 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.220 43 G C 1.096 176.001 174.900 0.008 0.000 1.121 43 G CA 0.428 45.529 45.100 0.002 0.000 0.766 43 G HN 0.329 nan 8.290 nan 0.000 0.553 44 L N -0.717 120.519 121.223 0.022 0.000 2.638 44 L HA 0.422 4.762 4.340 -0.001 0.000 0.232 44 L C 1.818 178.700 176.870 0.021 0.000 1.099 44 L CA 0.838 55.685 54.840 0.013 0.000 0.883 44 L CB 0.571 42.639 42.059 0.014 0.000 1.136 44 L HN 0.343 nan 8.230 nan 0.000 0.492 45 G N -1.393 107.436 108.800 0.048 0.000 2.164 45 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.154 45 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.154 45 G C 0.668 175.595 174.900 0.045 0.000 1.014 45 G CA -0.374 44.750 45.100 0.041 0.000 0.683 45 G HN 0.560 nan 8.290 nan 0.000 0.500 46 G N 0.187 109.046 108.800 0.099 0.000 2.441 46 G HA2 0.602 4.561 3.960 -0.001 0.000 0.243 46 G HA3 0.602 4.561 3.960 -0.001 0.000 0.243 46 G C -0.001 174.883 174.900 -0.028 0.000 1.281 46 G CA 0.223 45.352 45.100 0.048 0.000 0.854 46 G HN 0.986 nan 8.290 nan 0.000 0.560 47 I N -0.311 120.040 120.570 -0.365 0.000 2.474 47 I HA 0.693 4.862 4.170 -0.001 0.000 0.294 47 I C -0.854 174.858 176.117 -0.675 0.000 1.005 47 I CA -1.044 60.087 61.300 -0.281 0.000 1.113 47 I CB 1.744 39.636 38.000 -0.181 0.000 1.289 47 I HN 0.260 nan 8.210 nan 0.000 0.436 48 F N 2.503 122.456 119.950 0.006 0.000 2.581 48 F HA 0.731 5.257 4.527 -0.002 0.000 0.311 48 F C 0.610 176.329 175.800 -0.136 0.000 1.113 48 F CA -0.810 57.144 58.000 -0.077 0.000 0.935 48 F CB 2.316 41.214 39.000 -0.171 0.000 1.232 48 F HN 0.679 nan 8.300 nan 0.000 0.445 49 G N 2.484 111.294 108.800 0.016 0.000 2.420 49 G HA2 0.650 4.609 3.960 -0.001 0.000 0.284 49 G HA3 0.650 4.609 3.960 -0.001 0.000 0.284 49 G C -0.896 173.871 174.900 -0.222 0.000 1.177 49 G CA -0.527 44.517 45.100 -0.093 0.000 0.841 49 G HN 0.574 nan 8.290 nan 0.000 0.527 50 I N 0.893 121.247 120.570 -0.360 0.000 2.378 50 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 50 I C 0.149 175.939 176.117 -0.546 0.000 0.992 50 I CA -0.595 60.328 61.300 -0.629 0.000 1.154 50 I CB 2.147 39.663 38.000 -0.806 0.000 1.315 50 I HN 0.241 nan 8.210 nan 0.000 0.448 51 K N 5.895 126.015 120.400 -0.467 0.000 2.404 51 K HA 0.317 4.637 4.320 -0.001 0.000 0.257 51 K C -0.634 175.807 176.600 -0.266 0.000 1.026 51 K CA -0.693 55.406 56.287 -0.313 0.000 0.951 51 K CB 0.455 32.853 32.500 -0.170 0.000 1.203 51 K HN 0.536 nan 8.250 nan 0.000 0.446 52 H N 0.756 119.759 119.070 -0.112 0.000 2.815 52 H HA 0.001 4.556 4.556 -0.001 0.000 0.350 52 H C 0.045 175.342 175.328 -0.052 0.000 1.080 52 H CA 0.343 56.342 56.048 -0.082 0.000 1.433 52 H CB 1.573 31.296 29.762 -0.064 0.000 1.432 52 H HN 0.412 nan 8.280 nan 0.000 0.592 53 S N 1.353 117.114 115.700 0.102 0.000 2.509 53 S HA 0.136 4.605 4.470 -0.001 0.000 0.297 53 S C 1.071 175.693 174.600 0.036 0.000 1.118 53 S CA -0.741 57.488 58.200 0.048 0.000 1.074 53 S CB 1.020 64.239 63.200 0.032 0.000 1.038 53 S HN 0.650 nan 8.310 nan 0.000 0.498 54 E N 2.344 122.556 120.200 0.020 0.000 2.152 54 E HA 0.068 4.418 4.350 -0.001 0.000 0.192 54 E C 0.879 177.482 176.600 0.004 0.000 0.983 54 E CA 0.532 56.937 56.400 0.008 0.000 0.818 54 E CB -0.074 29.628 29.700 0.005 0.000 0.758 54 E HN 0.772 nan 8.360 nan 0.000 0.467 55 A N 1.857 124.681 122.820 0.007 0.000 2.565 55 A HA 0.084 4.404 4.320 -0.001 0.000 0.237 55 A C 0.608 178.194 177.584 0.003 0.000 1.053 55 A CA -0.116 51.923 52.037 0.004 0.000 0.755 55 A CB -0.108 18.894 19.000 0.004 0.000 0.980 55 A HN 0.107 nan 8.150 nan 0.000 0.506 56 V N 0.873 120.787 119.914 -0.000 0.000 2.715 56 V HA 0.374 4.494 4.120 -0.001 0.000 0.299 56 V C 0.708 176.802 176.094 0.000 0.000 1.054 56 V CA 0.366 62.666 62.300 -0.001 0.000 1.077 56 V CB 0.528 32.349 31.823 -0.003 0.000 0.972 56 V HN 1.074 nan 8.190 nan 0.000 0.484 57 D N 1.698 122.099 120.400 0.002 0.000 2.911 57 D HA -0.186 4.453 4.640 -0.001 0.000 0.227 57 D C 0.464 176.767 176.300 0.005 0.000 1.164 57 D CA 1.131 55.133 54.000 0.003 0.000 0.782 57 D CB -1.009 39.790 40.800 -0.002 0.000 1.094 57 D HN 1.556 nan 8.370 nan 0.000 0.425 58 A N 0.708 123.535 122.820 0.012 0.000 2.522 58 A HA 0.441 4.760 4.320 -0.001 0.000 0.256 58 A C -1.782 175.817 177.584 0.024 0.000 1.086 58 A CA -0.520 51.526 52.037 0.016 0.000 0.763 58 A CB 0.333 19.348 19.000 0.025 0.000 1.024 58 A HN 0.255 nan 8.150 nan 0.000 0.502 59 P HA 0.196 nan 4.420 nan 0.000 0.275 59 P C -0.666 176.657 177.300 0.038 0.000 1.228 59 P CA -0.265 62.841 63.100 0.011 0.000 0.786 59 P CB 0.666 32.354 31.700 -0.020 0.000 0.927 60 R N 1.156 121.685 120.500 0.049 0.000 2.298 60 R HA 0.413 4.752 4.340 -0.001 0.000 0.310 60 R C -0.541 175.792 176.300 0.055 0.000 1.068 60 R CA -0.681 55.473 56.100 0.090 0.000 0.957 60 R CB 0.676 31.005 30.300 0.047 0.000 1.003 60 R HN 0.303 nan 8.270 nan 0.000 0.454 61 V N 5.404 125.378 119.914 0.099 0.000 2.409 61 V HA 0.224 4.343 4.120 -0.001 0.000 0.291 61 V C -0.556 175.601 176.094 0.106 0.000 1.020 61 V CA -0.861 61.479 62.300 0.065 0.000 0.848 61 V CB 1.621 33.460 31.823 0.026 0.000 0.990 61 V HN 0.476 nan 8.190 nan 0.000 0.430 62 L N 7.012 128.297 121.223 0.105 0.000 2.282 62 L HA 0.686 5.026 4.340 -0.001 0.000 0.288 62 L C -0.477 176.478 176.870 0.142 0.000 1.033 62 L CA 0.150 55.085 54.840 0.159 0.000 0.807 62 L CB 1.639 43.820 42.059 0.204 0.000 1.209 62 L HN 0.431 nan 8.230 nan 0.000 0.423 63 V N 5.264 125.247 119.914 0.115 0.000 2.409 63 V HA 0.862 4.982 4.120 -0.001 0.000 0.290 63 V C -0.232 175.962 176.094 0.167 0.000 1.017 63 V CA -0.278 62.022 62.300 -0.001 0.000 0.841 63 V CB 1.118 32.915 31.823 -0.043 0.000 1.003 63 V HN 0.972 nan 8.190 nan 0.000 0.426 64 A N 3.745 126.656 122.820 0.150 0.000 2.381 64 A HA 0.859 5.179 4.320 -0.001 0.000 0.299 64 A C 0.056 177.735 177.584 0.159 0.000 1.049 64 A CA -0.187 52.052 52.037 0.337 0.000 0.715 64 A CB 1.843 21.261 19.000 0.697 0.000 1.222 64 A HN 0.885 nan 8.150 nan 0.000 0.428 65 S N 1.652 117.390 115.700 0.064 0.000 2.495 65 S HA 0.765 5.234 4.470 -0.001 0.000 0.273 65 S C 0.097 174.758 174.600 0.101 0.000 1.156 65 S CA -0.228 57.970 58.200 -0.003 0.000 1.032 65 S CB 0.288 63.385 63.200 -0.173 0.000 1.160 65 S HN 1.189 nan 8.310 nan 0.000 0.489 66 H N -1.794 117.275 119.070 -0.002 0.000 2.851 66 H HA 0.481 5.036 4.556 -0.001 0.000 0.372 66 H C -0.206 175.107 175.328 -0.025 0.000 1.158 66 H CA -0.999 55.052 56.048 0.004 0.000 1.159 66 H CB 1.293 31.072 29.762 0.028 0.000 1.757 66 H HN 0.566 nan 8.280 nan 0.000 0.546 67 M N 0.473 120.114 119.600 0.067 0.000 2.435 67 M HA -0.018 4.461 4.480 -0.001 0.000 0.265 67 M C -0.001 176.330 176.300 0.052 0.000 1.104 67 M CA 0.314 55.617 55.300 0.005 0.000 1.140 67 M CB 0.097 32.703 32.600 0.010 0.000 1.372 67 M HN 0.589 nan 8.290 nan 0.000 0.456 68 D N 2.259 122.755 120.400 0.161 0.000 2.341 68 D HA 0.112 4.752 4.640 -0.001 0.000 0.245 68 D C -0.332 176.056 176.300 0.146 0.000 1.106 68 D CA -0.119 53.963 54.000 0.136 0.000 0.905 68 D CB 0.869 41.732 40.800 0.106 0.000 1.202 68 D HN 0.417 nan 8.370 nan 0.000 0.426 69 E N -0.399 119.836 120.200 0.059 0.000 2.316 69 E HA 0.502 4.851 4.350 -0.001 0.000 0.258 69 E C -0.183 176.377 176.600 -0.067 0.000 0.952 69 E CA -1.232 55.172 56.400 0.007 0.000 0.818 69 E CB 1.490 31.197 29.700 0.012 0.000 1.260 69 E HN 0.363 nan 8.360 nan 0.000 0.416 70 V N -1.894 117.900 119.914 -0.201 0.000 2.834 70 V HA 0.808 4.927 4.120 -0.001 0.000 0.301 70 V C 0.396 176.537 176.094 0.078 0.000 1.066 70 V CA 0.573 62.701 62.300 -0.286 0.000 1.052 70 V CB 0.448 31.722 31.823 -0.915 0.000 1.021 70 V HN 0.958 nan 8.190 nan 0.000 0.480 71 G N 1.896 110.807 108.800 0.185 0.000 2.494 71 G HA2 0.635 4.594 3.960 -0.001 0.000 0.308 71 G HA3 0.635 4.594 3.960 -0.001 0.000 0.308 71 G C -1.797 172.910 174.900 -0.322 0.000 1.263 71 G CA -0.785 44.425 45.100 0.184 0.000 0.840 71 G HN 0.685 nan 8.290 nan 0.000 0.479 72 F N -0.552 119.360 119.950 -0.064 0.000 2.640 72 F HA 0.838 5.364 4.527 -0.002 0.000 0.324 72 F C 0.205 175.835 175.800 -0.284 0.000 1.077 72 F CA -0.827 57.009 58.000 -0.273 0.000 0.965 72 F CB 2.678 41.280 39.000 -0.665 0.000 1.351 72 F HN 0.465 nan 8.300 nan 0.000 0.487 73 M N 1.443 120.989 119.600 -0.090 0.000 2.393 73 M HA 0.542 5.021 4.480 -0.001 0.000 0.299 73 M C -1.652 174.536 176.300 -0.186 0.000 1.103 73 M CA -0.860 54.350 55.300 -0.149 0.000 0.910 73 M CB 1.800 34.341 32.600 -0.097 0.000 1.659 73 M HN 0.316 nan 8.290 nan 0.000 0.445 74 V N 4.177 123.960 119.914 -0.218 0.000 2.458 74 V HA 0.007 4.126 4.120 -0.001 0.000 0.287 74 V C 1.080 177.114 176.094 -0.100 0.000 1.009 74 V CA 0.908 63.093 62.300 -0.192 0.000 1.091 74 V CB 0.449 32.129 31.823 -0.239 0.000 0.960 74 V HN 1.064 nan 8.190 nan 0.000 0.476 75 S N 3.278 118.939 115.700 -0.066 0.000 2.470 75 S HA 0.135 4.604 4.470 -0.001 0.000 0.222 75 S C 0.424 175.023 174.600 -0.002 0.000 1.024 75 S CA 0.252 58.434 58.200 -0.029 0.000 0.931 75 S CB 0.099 63.286 63.200 -0.022 0.000 0.791 75 S HN 0.931 nan 8.310 nan 0.000 0.513 76 E N -0.279 119.936 120.200 0.025 0.000 2.401 76 E HA 0.550 4.899 4.350 -0.001 0.000 0.280 76 E C -1.673 175.004 176.600 0.129 0.000 1.039 76 E CA -1.101 55.331 56.400 0.053 0.000 0.814 76 E CB 0.798 30.519 29.700 0.035 0.000 1.275 76 E HN 0.230 nan 8.360 nan 0.000 0.448 77 I N 1.785 122.432 120.570 0.129 0.000 2.330 77 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 77 I C 0.201 176.342 176.117 0.040 0.000 1.001 77 I CA -1.163 60.231 61.300 0.157 0.000 1.193 77 I CB 1.100 39.204 38.000 0.174 0.000 1.345 77 I HN 0.275 nan 8.210 nan 0.000 0.461 78 K N 6.693 127.087 120.400 -0.011 0.000 2.276 78 K HA 0.172 4.491 4.320 -0.001 0.000 0.259 78 K C -1.578 175.001 176.600 -0.035 0.000 1.001 78 K CA -1.389 54.881 56.287 -0.027 0.000 0.927 78 K CB 0.648 33.121 32.500 -0.045 0.000 0.969 78 K HN 0.199 nan 8.250 nan 0.000 0.490 79 P HA -0.161 nan 4.420 nan 0.000 0.218 79 P C 0.451 177.736 177.300 -0.025 0.000 1.148 79 P CA 1.293 64.382 63.100 -0.018 0.000 0.822 79 P CB 0.123 31.816 31.700 -0.011 0.000 0.784 80 D N -1.716 118.662 120.400 -0.037 0.000 2.363 80 D HA 0.045 4.684 4.640 -0.001 0.000 0.226 80 D C 1.446 177.713 176.300 -0.055 0.000 1.020 80 D CA 0.765 54.742 54.000 -0.038 0.000 0.892 80 D CB -0.916 39.860 40.800 -0.040 0.000 0.900 80 D HN 0.241 nan 8.370 nan 0.000 0.531 81 G N -0.191 108.553 108.800 -0.093 0.000 2.195 81 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 81 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 81 G C 0.571 175.220 174.900 -0.419 0.000 0.984 81 G CA 0.508 45.525 45.100 -0.139 0.000 0.633 81 G HN 0.801 nan 8.290 nan 0.000 0.525 82 T N -0.878 113.442 114.554 -0.390 0.000 2.788 82 T HA 0.686 5.036 4.350 -0.001 0.000 0.280 82 T C -0.004 174.284 174.700 -0.687 0.000 0.984 82 T CA -0.242 61.524 62.100 -0.558 0.000 0.972 82 T CB 1.287 70.025 68.868 -0.218 0.000 1.039 82 T HN 0.543 nan 8.240 nan 0.000 0.530 83 F N -0.346 119.656 119.950 0.087 0.000 2.532 83 F HA 0.640 5.165 4.527 -0.005 0.000 0.321 83 F C 0.593 176.410 175.800 0.029 0.000 1.089 83 F CA -1.382 56.640 58.000 0.036 0.000 0.926 83 F CB 1.547 40.553 39.000 0.009 0.000 1.168 83 F HN 0.271 nan 8.300 nan 0.000 0.459 84 R N 1.524 122.112 120.500 0.148 0.000 2.540 84 R HA 0.789 5.129 4.340 -0.001 0.000 0.287 84 R C -0.619 175.649 176.300 -0.054 0.000 0.980 84 R CA -0.799 55.334 56.100 0.055 0.000 0.966 84 R CB 1.980 32.302 30.300 0.037 0.000 1.106 84 R HN 0.650 nan 8.270 nan 0.000 0.480 85 V N -1.447 118.359 119.914 -0.179 0.000 3.126 85 V HA 0.722 4.841 4.120 -0.001 0.000 0.314 85 V C -0.495 175.528 176.094 -0.119 0.000 1.138 85 V CA -0.908 61.219 62.300 -0.287 0.000 1.034 85 V CB 2.235 33.595 31.823 -0.772 0.000 1.075 85 V HN 0.377 nan 8.190 nan 0.000 0.442 86 V N 1.673 121.553 119.914 -0.057 0.000 2.815 86 V HA 0.582 4.701 4.120 -0.001 0.000 0.314 86 V C -0.092 176.075 176.094 0.122 0.000 1.064 86 V CA -0.348 61.974 62.300 0.036 0.000 0.952 86 V CB 1.937 33.770 31.823 0.016 0.000 1.020 86 V HN 1.259 nan 8.190 nan 0.000 0.439 87 E N 5.413 125.714 120.200 0.167 0.000 2.313 87 E HA 0.431 4.780 4.350 -0.001 0.000 0.276 87 E C -0.959 175.651 176.600 0.017 0.000 1.031 87 E CA -0.355 56.108 56.400 0.105 0.000 0.857 87 E CB 1.233 31.077 29.700 0.241 0.000 1.040 87 E HN 0.583 nan 8.360 nan 0.000 0.408 88 I N 3.518 124.045 120.570 -0.070 0.000 2.337 88 I HA 0.430 4.599 4.170 -0.001 0.000 0.285 88 I C 0.320 176.390 176.117 -0.077 0.000 1.041 88 I CA -0.002 61.271 61.300 -0.045 0.000 1.199 88 I CB 0.860 38.834 38.000 -0.043 0.000 1.370 88 I HN 0.927 nan 8.210 nan 0.000 0.470 89 G N 3.786 112.535 108.800 -0.086 0.000 2.712 89 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.686 89 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.686 89 G C -0.051 174.752 174.900 -0.162 0.000 1.321 89 G CA -0.610 44.374 45.100 -0.194 0.000 0.813 89 G HN 0.927 nan 8.290 nan 0.000 0.599 90 G N -0.322 108.399 108.800 -0.132 0.000 2.356 90 G HA2 0.459 4.418 3.960 -0.001 0.000 0.273 90 G HA3 0.459 4.418 3.960 -0.001 0.000 0.273 90 G C -0.147 174.742 174.900 -0.017 0.000 1.213 90 G CA -0.129 44.989 45.100 0.029 0.000 0.955 90 G HN 0.706 nan 8.290 nan 0.000 0.454 91 W N 1.584 122.944 121.300 0.100 0.000 2.520 91 W HA 0.321 4.981 4.660 -0.001 0.000 0.323 91 W C 0.299 176.934 176.519 0.193 0.000 1.062 91 W CA -1.017 56.432 57.345 0.173 0.000 1.215 91 W CB 1.416 31.009 29.460 0.222 0.000 1.340 91 W HN 0.446 nan 8.180 nan 0.000 0.516 92 N N 4.255 123.212 118.700 0.427 0.000 2.405 92 N HA 0.139 4.879 4.740 -0.001 0.000 0.260 92 N C -1.649 174.068 175.510 0.345 0.000 1.152 92 N CA -1.789 51.447 53.050 0.310 0.000 0.948 92 N CB 1.282 39.907 38.487 0.229 0.000 1.111 92 N HN 0.066 nan 8.380 nan 0.000 0.485 93 P HA -0.113 nan 4.420 nan 0.000 0.222 93 P C 1.361 178.770 177.300 0.182 0.000 1.142 93 P CA 0.973 64.212 63.100 0.232 0.000 0.788 93 P CB 0.177 31.977 31.700 0.167 0.000 0.767 94 M N -1.112 118.589 119.600 0.169 0.000 2.374 94 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 94 M C 1.701 178.090 176.300 0.147 0.000 1.067 94 M CA 1.345 56.723 55.300 0.128 0.000 1.103 94 M CB -1.224 31.438 32.600 0.104 0.000 1.402 94 M HN -0.019 nan 8.290 nan 0.000 0.444 95 V N -3.787 116.268 119.914 0.235 0.000 3.621 95 V HA 0.113 4.232 4.120 -0.001 0.000 0.285 95 V C 1.742 178.009 176.094 0.288 0.000 1.346 95 V CA 0.152 62.618 62.300 0.277 0.000 1.104 95 V CB -0.502 31.562 31.823 0.402 0.000 0.913 95 V HN 0.102 nan 8.190 nan 0.000 0.432 96 V N 0.415 120.463 119.914 0.224 0.000 2.599 96 V HA 0.088 4.207 4.120 -0.001 0.000 0.245 96 V C 1.489 177.577 176.094 -0.009 0.000 1.046 96 V CA 1.228 63.608 62.300 0.134 0.000 1.065 96 V CB -0.115 31.760 31.823 0.086 0.000 0.703 96 V HN 0.563 nan 8.190 nan 0.000 0.464 97 S N 0.606 116.287 115.700 -0.033 0.000 2.572 97 S HA 0.191 4.660 4.470 -0.001 0.000 0.279 97 S C 0.726 175.258 174.600 -0.113 0.000 1.341 97 S CA 0.064 58.202 58.200 -0.103 0.000 1.043 97 S CB 0.745 63.906 63.200 -0.066 0.000 0.887 97 S HN 0.579 nan 8.310 nan 0.000 0.516 98 S N 1.942 117.550 115.700 -0.154 0.000 3.572 98 S HA -0.118 4.351 4.470 -0.001 0.000 0.394 98 S C -0.460 174.022 174.600 -0.196 0.000 0.923 98 S CA 0.481 58.591 58.200 -0.150 0.000 1.291 98 S CB -1.117 62.017 63.200 -0.111 0.000 0.914 98 S HN 0.654 nan 8.310 nan 0.000 0.545 99 Q N 0.404 120.061 119.800 -0.239 0.000 2.331 99 Q HA 0.405 4.744 4.340 -0.001 0.000 0.272 99 Q C 0.096 175.828 176.000 -0.446 0.000 1.062 99 Q CA -0.698 54.813 55.803 -0.486 0.000 0.806 99 Q CB 1.731 30.027 28.738 -0.737 0.000 1.312 99 Q HN 0.429 nan 8.270 nan 0.000 0.431 100 R N 1.150 121.376 120.500 -0.457 0.000 2.543 100 R HA 0.513 4.852 4.340 -0.001 0.000 0.277 100 R C -0.762 175.325 176.300 -0.355 0.000 1.074 100 R CA 0.414 56.379 56.100 -0.226 0.000 1.076 100 R CB 0.497 30.734 30.300 -0.106 0.000 0.993 100 R HN 0.369 nan 8.270 nan 0.000 0.459 101 F N 0.499 120.553 119.950 0.174 0.000 2.626 101 F HA 0.365 4.893 4.527 0.000 0.000 0.311 101 F C -0.236 175.654 175.800 0.151 0.000 1.088 101 F CA -0.938 57.194 58.000 0.221 0.000 0.949 101 F CB 1.730 40.896 39.000 0.276 0.000 1.322 101 F HN 0.135 nan 8.300 nan 0.000 0.461 102 K N 2.241 122.843 120.400 0.336 0.000 2.316 102 K HA 0.478 4.797 4.320 -0.001 0.000 0.267 102 K C -1.099 175.606 176.600 0.175 0.000 1.025 102 K CA -0.543 55.870 56.287 0.210 0.000 0.896 102 K CB 1.670 34.261 32.500 0.151 0.000 1.124 102 K HN 0.516 nan 8.250 nan 0.000 0.451 103 L N 4.810 126.110 121.223 0.129 0.000 2.281 103 L HA 0.237 4.577 4.340 -0.001 0.000 0.285 103 L C -1.173 175.719 176.870 0.037 0.000 1.074 103 L CA -0.760 54.100 54.840 0.033 0.000 0.817 103 L CB 0.382 42.415 42.059 -0.044 0.000 1.168 103 L HN 0.401 nan 8.230 nan 0.000 0.434 104 L N 5.383 126.606 121.223 -0.000 0.000 2.265 104 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 104 L C 0.417 177.287 176.870 -0.000 0.000 1.033 104 L CA 0.166 55.019 54.840 0.022 0.000 0.814 104 L CB 1.183 43.253 42.059 0.018 0.000 1.203 104 L HN 0.603 nan 8.230 nan 0.000 0.423 105 T N 2.980 117.560 114.554 0.043 0.000 2.882 105 T HA 0.214 4.563 4.350 -0.001 0.000 0.287 105 T C 1.417 176.129 174.700 0.021 0.000 1.014 105 T CA -0.406 61.702 62.100 0.013 0.000 1.049 105 T CB 1.276 70.151 68.868 0.013 0.000 1.001 105 T HN 0.525 nan 8.240 nan 0.000 0.525 106 R N 0.854 121.353 120.500 -0.002 0.000 2.092 106 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 106 R C 1.584 177.894 176.300 0.016 0.000 1.119 106 R CA 1.706 57.814 56.100 0.015 0.000 0.970 106 R CB -0.138 30.165 30.300 0.004 0.000 0.864 106 R HN 0.734 nan 8.270 nan 0.000 0.440 107 D N -1.477 118.916 120.400 -0.012 0.000 2.363 107 D HA 0.016 4.655 4.640 -0.001 0.000 0.226 107 D C 0.954 177.303 176.300 0.081 0.000 1.020 107 D CA 0.974 54.975 54.000 0.001 0.000 0.892 107 D CB 0.240 40.999 40.800 -0.069 0.000 0.900 107 D HN 0.384 nan 8.370 nan 0.000 0.531 108 G N -0.667 108.197 108.800 0.107 0.000 2.176 108 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.232 108 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.232 108 G C 0.001 175.042 174.900 0.234 0.000 0.986 108 G CA -0.097 45.093 45.100 0.150 0.000 0.643 108 G HN 0.593 nan 8.290 nan 0.000 0.522 109 H N 0.887 120.002 119.070 0.076 0.000 2.790 109 H HA 0.332 4.888 4.556 0.001 0.000 0.358 109 H C -0.127 175.256 175.328 0.091 0.000 1.103 109 H CA 0.271 56.382 56.048 0.105 0.000 1.426 109 H CB 0.741 30.597 29.762 0.157 0.000 1.424 109 H HN 0.329 nan 8.280 nan 0.000 0.599 110 E N 3.145 123.450 120.200 0.174 0.000 2.183 110 E HA 0.154 4.503 4.350 -0.001 0.000 0.250 110 E C -0.669 176.010 176.600 0.131 0.000 0.901 110 E CA -0.604 55.874 56.400 0.130 0.000 0.741 110 E CB 0.994 30.748 29.700 0.089 0.000 1.182 110 E HN 0.364 nan 8.360 nan 0.000 0.425 111 I N 0.567 121.229 120.570 0.153 0.000 2.354 111 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 111 I C -2.743 173.452 176.117 0.131 0.000 0.989 111 I CA -2.766 58.625 61.300 0.152 0.000 1.188 111 I CB 1.039 39.182 38.000 0.238 0.000 1.342 111 I HN 0.075 nan 8.210 nan 0.000 0.457 112 P HA 0.181 nan 4.420 nan 0.000 0.267 112 P C -1.000 176.373 177.300 0.121 0.000 1.209 112 P CA 0.032 63.184 63.100 0.086 0.000 0.763 112 P CB 0.759 32.472 31.700 0.022 0.000 0.816 113 V N 5.317 125.353 119.914 0.203 0.000 2.709 113 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 113 V C 0.268 176.544 176.094 0.303 0.000 1.062 113 V CA -0.675 61.790 62.300 0.275 0.000 0.901 113 V CB 1.890 33.922 31.823 0.348 0.000 1.003 113 V HN 0.400 nan 8.190 nan 0.000 0.425 114 I N 1.555 122.235 120.570 0.184 0.000 2.693 114 I HA 0.861 5.030 4.170 -0.001 0.000 0.303 114 I C 0.201 176.247 176.117 -0.119 0.000 1.025 114 I CA -0.528 60.831 61.300 0.099 0.000 1.086 114 I CB 2.430 40.419 38.000 -0.017 0.000 1.268 114 I HN 0.590 nan 8.210 nan 0.000 0.440 115 S N 2.560 118.074 115.700 -0.310 0.000 2.586 115 S HA 0.740 5.209 4.470 -0.001 0.000 0.274 115 S C 0.235 174.608 174.600 -0.379 0.000 1.281 115 S CA -0.436 57.301 58.200 -0.772 0.000 1.035 115 S CB 1.348 63.959 63.200 -0.982 0.000 0.962 115 S HN 1.045 nan 8.310 nan 0.000 0.512 133 A N 2.036 124.885 122.820 0.048 0.000 2.301 133 A HA 0.556 4.875 4.320 -0.001 0.000 0.312 133 A C 1.444 179.068 177.584 0.067 0.000 1.182 133 A CA -0.871 51.203 52.037 0.062 0.000 0.826 133 A CB 0.351 19.382 19.000 0.052 0.000 1.134 133 A HN 0.608 nan 8.150 nan 0.000 0.501 134 I N 1.856 122.482 120.570 0.094 0.000 2.185 134 I HA -0.368 3.801 4.170 -0.001 0.000 0.246 134 I C 2.683 178.840 176.117 0.065 0.000 1.088 134 I CA 1.937 63.297 61.300 0.100 0.000 1.347 134 I CB -0.138 37.970 38.000 0.180 0.000 1.041 134 I HN 0.776 nan 8.210 nan 0.000 0.415 135 A N -0.298 122.557 122.820 0.058 0.000 2.125 135 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 135 A C 1.689 179.294 177.584 0.036 0.000 1.156 135 A CA 1.676 53.735 52.037 0.038 0.000 0.671 135 A CB -0.358 18.663 19.000 0.036 0.000 0.794 135 A HN 0.386 nan 8.150 nan 0.000 0.459 136 D N -0.611 119.811 120.400 0.038 0.000 2.360 136 D HA 0.175 4.814 4.640 -0.001 0.000 0.210 136 D C 0.345 176.661 176.300 0.027 0.000 1.047 136 D CA 0.094 54.111 54.000 0.029 0.000 0.854 136 D CB 0.126 40.940 40.800 0.022 0.000 0.936 136 D HN 0.427 nan 8.370 nan 0.000 0.514 137 I N 1.605 122.200 120.570 0.041 0.000 2.496 137 I HA 0.012 4.181 4.170 -0.001 0.000 0.285 137 I C 0.325 176.483 176.117 0.068 0.000 1.080 137 I CA -0.447 60.863 61.300 0.017 0.000 1.404 137 I CB 1.496 39.487 38.000 -0.013 0.000 1.403 137 I HN -0.365 nan 8.210 nan 0.000 0.539 138 V N 7.516 127.414 119.914 -0.025 0.000 2.470 138 V HA 0.093 4.213 4.120 -0.001 0.000 0.276 138 V C -0.184 175.862 176.094 -0.080 0.000 1.040 138 V CA 0.091 62.387 62.300 -0.006 0.000 1.008 138 V CB 0.206 31.997 31.823 -0.053 0.000 0.990 138 V HN 0.322 nan 8.190 nan 0.000 0.477 139 F N 3.385 123.303 119.950 -0.055 0.000 2.411 139 F HA 0.492 5.018 4.527 -0.001 0.000 0.352 139 F C 0.186 176.034 175.800 0.080 0.000 1.123 139 F CA -0.659 57.349 58.000 0.013 0.000 1.044 139 F CB 1.460 40.471 39.000 0.018 0.000 1.135 139 F HN 0.420 nan 8.300 nan 0.000 0.461 140 D N 1.713 122.206 120.400 0.156 0.000 2.505 140 D HA 0.465 5.104 4.640 -0.001 0.000 0.249 140 D C 0.449 176.822 176.300 0.122 0.000 1.082 140 D CA -0.374 53.649 54.000 0.039 0.000 0.839 140 D CB 2.065 42.834 40.800 -0.051 0.000 1.317 140 D HN 0.660 nan 8.370 nan 0.000 0.497 141 G N 1.060 109.913 108.800 0.089 0.000 3.377 141 G HA2 0.405 4.364 3.960 -0.001 0.000 0.257 141 G HA3 0.405 4.364 3.960 -0.001 0.000 0.257 141 G C 0.867 175.392 174.900 -0.626 0.000 1.038 141 G CA 0.103 45.185 45.100 -0.029 0.000 0.809 141 G HN 0.939 nan 8.290 nan 0.000 0.526 142 G N -0.054 108.499 108.800 -0.412 0.000 2.225 142 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.264 142 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.264 142 G C -0.035 174.563 174.900 -0.504 0.000 1.060 142 G CA -0.152 44.700 45.100 -0.414 0.000 0.833 142 G HN 0.354 nan 8.290 nan 0.000 0.498 143 F N -0.695 119.204 119.950 -0.085 0.000 2.425 143 F HA 0.636 5.165 4.527 0.003 0.000 0.331 143 F C 1.490 177.261 175.800 -0.049 0.000 1.085 143 F CA -0.397 57.568 58.000 -0.058 0.000 1.028 143 F CB 1.531 40.503 39.000 -0.046 0.000 1.177 143 F HN 0.072 nan 8.300 nan 0.000 0.487 144 A N 0.972 123.900 122.820 0.181 0.000 1.968 144 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 144 A C -0.105 177.520 177.584 0.069 0.000 1.169 144 A CA 1.689 53.781 52.037 0.091 0.000 0.638 144 A CB -0.724 18.327 19.000 0.085 0.000 0.812 144 A HN 0.848 nan 8.150 nan 0.000 0.446 145 D N -4.526 115.926 120.400 0.087 0.000 2.692 145 D HA 0.215 4.854 4.640 -0.001 0.000 0.290 145 D C 0.218 176.529 176.300 0.018 0.000 1.281 145 D CA -0.402 53.620 54.000 0.037 0.000 0.804 145 D CB 0.456 41.274 40.800 0.029 0.000 1.331 145 D HN -0.121 nan 8.370 nan 0.000 0.432 146 K N -0.184 120.211 120.400 -0.009 0.000 2.059 146 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 146 K C 1.942 178.531 176.600 -0.017 0.000 1.050 146 K CA 2.236 58.511 56.287 -0.020 0.000 0.927 146 K CB -0.550 31.945 32.500 -0.009 0.000 0.714 146 K HN 0.459 nan 8.250 nan 0.000 0.447 147 A N 0.974 123.795 122.820 0.002 0.000 1.892 147 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 147 A C 2.081 179.675 177.584 0.017 0.000 1.188 147 A CA 2.062 54.103 52.037 0.008 0.000 0.631 147 A CB -0.694 18.317 19.000 0.018 0.000 0.822 147 A HN 0.589 nan 8.150 nan 0.000 0.447 148 E N -0.458 119.774 120.200 0.054 0.000 2.051 148 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 148 E C 2.243 178.836 176.600 -0.012 0.000 0.991 148 E CA 0.943 57.428 56.400 0.142 0.000 0.799 148 E CB -0.260 29.610 29.700 0.284 0.000 0.748 148 E HN 0.548 nan 8.360 nan 0.000 0.449 149 A N 1.180 123.789 122.820 -0.352 0.000 1.892 149 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 149 A C 1.929 179.355 177.584 -0.263 0.000 1.188 149 A CA 1.896 53.462 52.037 -0.785 0.000 0.631 149 A CB -0.586 18.168 19.000 -0.411 0.000 0.822 149 A HN 0.326 nan 8.150 nan 0.000 0.447 150 E N 0.007 120.146 120.200 -0.102 0.000 2.106 150 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 150 E C 2.222 178.796 176.600 -0.044 0.000 0.984 150 E CA 1.244 57.614 56.400 -0.049 0.000 0.806 150 E CB -0.171 29.511 29.700 -0.030 0.000 0.750 150 E HN 0.800 nan 8.360 nan 0.000 0.458 151 S N -0.060 115.624 115.700 -0.027 0.000 2.507 151 S HA -0.082 4.387 4.470 -0.001 0.000 0.235 151 S C 1.250 175.737 174.600 -0.189 0.000 0.988 151 S CA 0.533 58.681 58.200 -0.086 0.000 0.944 151 S CB -0.224 62.929 63.200 -0.077 0.000 0.762 151 S HN 0.139 nan 8.310 nan 0.000 0.526 152 F N 1.674 121.566 119.950 -0.096 0.000 2.693 152 F HA 0.438 4.963 4.527 -0.003 0.000 0.303 152 F C 1.836 177.495 175.800 -0.234 0.000 1.097 152 F CA 0.067 58.037 58.000 -0.051 0.000 1.330 152 F CB 0.334 39.389 39.000 0.092 0.000 1.067 152 F HN 0.383 nan 8.300 nan 0.000 0.565 153 G N 0.870 109.605 108.800 -0.109 0.000 2.157 153 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 153 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 153 G C 0.287 175.129 174.900 -0.096 0.000 0.979 153 G CA -0.219 44.785 45.100 -0.160 0.000 0.650 153 G HN 0.266 nan 8.290 nan 0.000 0.529 154 I N 1.392 121.922 120.570 -0.067 0.000 2.496 154 I HA 0.515 4.685 4.170 -0.001 0.000 0.285 154 I C 0.636 176.710 176.117 -0.071 0.000 1.080 154 I CA -0.284 60.962 61.300 -0.089 0.000 1.404 154 I CB 0.704 38.635 38.000 -0.115 0.000 1.403 154 I HN -0.041 nan 8.210 nan 0.000 0.539 155 R N 5.660 126.109 120.500 -0.085 0.000 2.740 155 R HA 0.474 4.813 4.340 -0.001 0.000 0.273 155 R C -2.751 173.510 176.300 -0.065 0.000 0.998 155 R CA -2.519 53.549 56.100 -0.054 0.000 0.900 155 R CB 1.377 31.652 30.300 -0.042 0.000 1.223 155 R HN 0.170 nan 8.270 nan 0.000 0.466 156 P HA 0.052 nan 4.420 nan 0.000 0.264 156 P C 0.701 177.973 177.300 -0.045 0.000 1.183 156 P CA 1.146 64.223 63.100 -0.038 0.000 0.763 156 P CB 0.430 32.121 31.700 -0.014 0.000 0.807 157 G N 1.802 110.565 108.800 -0.061 0.000 2.238 157 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 157 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 157 G C -0.153 174.694 174.900 -0.088 0.000 0.996 157 G CA -0.423 44.650 45.100 -0.045 0.000 0.632 157 G HN 0.503 nan 8.290 nan 0.000 0.503 158 D N 1.686 122.008 120.400 -0.130 0.000 2.455 158 D HA 0.433 5.072 4.640 -0.001 0.000 0.241 158 D C 0.979 177.140 176.300 -0.231 0.000 1.138 158 D CA 1.148 55.044 54.000 -0.174 0.000 0.877 158 D CB 1.263 41.949 40.800 -0.189 0.000 1.187 158 D HN 0.302 nan 8.370 nan 0.000 0.451 159 T N 1.389 115.772 114.554 -0.285 0.000 2.884 159 T HA 0.421 4.770 4.350 -0.001 0.000 0.298 159 T C 0.065 174.671 174.700 -0.156 0.000 0.998 159 T CA -0.466 61.453 62.100 -0.301 0.000 1.124 159 T CB 0.063 68.653 68.868 -0.463 0.000 0.931 159 T HN 0.253 nan 8.240 nan 0.000 0.531 160 I N 5.210 125.721 120.570 -0.099 0.000 2.448 160 I HA 0.350 4.519 4.170 -0.001 0.000 0.281 160 I C -0.737 175.481 176.117 0.168 0.000 1.027 160 I CA -0.990 60.305 61.300 -0.010 0.000 1.111 160 I CB 1.987 39.886 38.000 -0.168 0.000 1.236 160 I HN 0.412 nan 8.210 nan 0.000 0.452 161 V N 7.747 127.820 119.914 0.264 0.000 2.435 161 V HA 0.400 4.519 4.120 -0.001 0.000 0.290 161 V C -2.211 174.168 176.094 0.474 0.000 1.030 161 V CA -2.179 60.311 62.300 0.317 0.000 0.881 161 V CB 1.477 33.405 31.823 0.174 0.000 0.983 161 V HN 0.490 nan 8.190 nan 0.000 0.445 162 P HA 0.016 nan 4.420 nan 0.000 0.264 162 P C -0.799 176.555 177.300 0.090 0.000 1.179 162 P CA 0.258 63.419 63.100 0.103 0.000 0.763 162 P CB 0.354 31.913 31.700 -0.235 0.000 0.806 163 D N 1.583 122.036 120.400 0.088 0.000 2.472 163 D HA 0.393 5.032 4.640 -0.001 0.000 0.234 163 D C -1.162 175.214 176.300 0.127 0.000 1.088 163 D CA -0.165 53.894 54.000 0.099 0.000 0.882 163 D CB -0.000 40.848 40.800 0.079 0.000 1.037 163 D HN 0.074 nan 8.370 nan 0.000 0.520 164 S N 2.075 117.845 115.700 0.115 0.000 2.543 164 S HA 0.586 5.055 4.470 -0.001 0.000 0.271 164 S C -0.913 173.741 174.600 0.089 0.000 1.148 164 S CA -0.663 57.612 58.200 0.124 0.000 0.914 164 S CB 0.902 64.213 63.200 0.185 0.000 1.096 164 S HN 0.366 nan 8.310 nan 0.000 0.471 165 S N 3.183 118.929 115.700 0.077 0.000 2.651 165 S HA 0.858 5.327 4.470 -0.001 0.000 0.291 165 S C 0.086 174.730 174.600 0.073 0.000 1.141 165 S CA -0.508 57.728 58.200 0.060 0.000 1.027 165 S CB 1.436 64.666 63.200 0.051 0.000 1.043 165 S HN 1.340 nan 8.310 nan 0.000 0.530 166 A N 2.070 124.921 122.820 0.051 0.000 2.320 166 A HA 0.685 5.004 4.320 -0.001 0.000 0.287 166 A C 0.167 177.878 177.584 0.212 0.000 1.181 166 A CA -0.894 51.187 52.037 0.074 0.000 0.831 166 A CB -0.648 18.327 19.000 -0.042 0.000 1.102 166 A HN 1.157 nan 8.150 nan 0.000 0.513 167 I N -0.561 120.152 120.570 0.238 0.000 3.042 167 I HA 0.677 4.846 4.170 -0.001 0.000 0.310 167 I C -1.318 174.810 176.117 0.019 0.000 1.117 167 I CA -1.342 60.092 61.300 0.224 0.000 1.003 167 I CB 1.448 39.490 38.000 0.070 0.000 1.228 167 I HN 0.299 nan 8.210 nan 0.000 0.443 168 L N 2.566 123.623 121.223 -0.277 0.000 2.312 168 L HA 0.450 4.790 4.340 -0.001 0.000 0.281 168 L C 0.831 177.566 176.870 -0.225 0.000 1.070 168 L CA 0.152 54.761 54.840 -0.384 0.000 0.805 168 L CB 1.269 42.983 42.059 -0.574 0.000 1.174 168 L HN 0.953 nan 8.230 nan 0.000 0.434 169 T N -0.119 114.314 114.554 -0.202 0.000 2.766 169 T HA 0.333 4.682 4.350 -0.001 0.000 0.295 169 T C 1.396 176.015 174.700 -0.134 0.000 1.024 169 T CA -0.028 61.986 62.100 -0.144 0.000 1.018 169 T CB 0.552 69.341 68.868 -0.131 0.000 1.002 169 T HN 0.625 nan 8.240 nan 0.000 0.532 170 A N 2.022 124.783 122.820 -0.098 0.000 1.908 170 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 170 A C 2.143 179.674 177.584 -0.089 0.000 1.181 170 A CA 1.908 53.893 52.037 -0.086 0.000 0.627 170 A CB -1.219 17.743 19.000 -0.063 0.000 0.818 170 A HN 0.988 nan 8.150 nan 0.000 0.445 171 N N -0.741 117.908 118.700 -0.086 0.000 2.521 171 N HA -0.055 4.684 4.740 -0.001 0.000 0.188 171 N C 0.147 175.600 175.510 -0.094 0.000 1.146 171 N CA 1.016 54.019 53.050 -0.078 0.000 0.893 171 N CB -0.479 37.970 38.487 -0.063 0.000 0.975 171 N HN 0.647 nan 8.380 nan 0.000 0.451 172 E N -1.696 118.427 120.200 -0.128 0.000 3.496 172 E HA -0.216 4.133 4.350 -0.001 0.000 0.300 172 E C 0.210 176.728 176.600 -0.138 0.000 0.877 172 E CA 0.689 56.994 56.400 -0.159 0.000 1.050 172 E CB -0.808 28.807 29.700 -0.141 0.000 1.532 172 E HN 0.304 nan 8.360 nan 0.000 0.447 173 K N 0.084 120.414 120.400 -0.116 0.000 2.352 173 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 173 K C 0.478 177.007 176.600 -0.118 0.000 1.038 173 K CA 0.410 56.642 56.287 -0.092 0.000 1.023 173 K CB 0.354 32.816 32.500 -0.064 0.000 0.840 173 K HN 0.140 nan 8.250 nan 0.000 0.519 174 N N 0.231 118.831 118.700 -0.166 0.000 2.312 174 N HA 0.410 5.149 4.740 -0.001 0.000 0.296 174 N C -0.665 174.644 175.510 -0.335 0.000 1.193 174 N CA -0.542 52.366 53.050 -0.237 0.000 0.773 174 N CB 2.199 40.567 38.487 -0.198 0.000 1.435 174 N HN -0.161 nan 8.380 nan 0.000 0.484 175 I N 1.173 121.395 120.570 -0.579 0.000 2.530 175 I HA 0.462 4.632 4.170 -0.001 0.000 0.297 175 I C -0.289 175.392 176.117 -0.726 0.000 1.011 175 I CA -0.688 60.226 61.300 -0.643 0.000 1.107 175 I CB 1.988 39.525 38.000 -0.772 0.000 1.285 175 I HN 0.245 nan 8.210 nan 0.000 0.436 176 I N 5.078 125.450 120.570 -0.330 0.000 2.378 176 I HA 0.467 4.636 4.170 -0.001 0.000 0.291 176 I C -0.007 176.101 176.117 -0.016 0.000 0.992 176 I CA 0.143 61.354 61.300 -0.148 0.000 1.154 176 I CB 1.523 39.502 38.000 -0.035 0.000 1.315 176 I HN 0.755 nan 8.210 nan 0.000 0.448 177 S N 5.551 121.323 115.700 0.120 0.000 2.724 177 S HA 0.539 5.008 4.470 -0.001 0.000 0.278 177 S C -1.076 173.674 174.600 0.250 0.000 1.190 177 S CA -1.046 57.271 58.200 0.194 0.000 0.860 177 S CB 1.801 65.136 63.200 0.225 0.000 1.206 177 S HN 0.599 nan 8.310 nan 0.000 0.507 178 K N -0.573 119.950 120.400 0.205 0.000 2.177 178 K HA 0.714 5.034 4.320 -0.001 0.000 0.238 178 K C 0.698 177.413 176.600 0.192 0.000 1.015 178 K CA -0.157 56.236 56.287 0.176 0.000 0.922 178 K CB 0.941 33.496 32.500 0.093 0.000 1.127 178 K HN 2.070 nan 8.250 nan 0.000 0.469 179 A N 0.190 123.095 122.820 0.142 0.000 2.799 179 A HA -0.165 4.155 4.320 -0.001 0.000 0.274 179 A C 0.913 178.581 177.584 0.141 0.000 1.393 179 A CA 1.284 53.385 52.037 0.106 0.000 0.909 179 A CB -2.573 16.465 19.000 0.063 0.000 1.012 179 A HN 1.020 nan 8.150 nan 0.000 0.653 180 W N 0.262 121.513 121.300 -0.081 0.000 2.387 180 W HA -0.053 4.606 4.660 -0.002 0.000 0.272 180 W C 0.456 176.885 176.519 -0.150 0.000 1.224 180 W CA 1.314 58.505 57.345 -0.257 0.000 1.210 180 W CB 0.087 29.086 29.460 -0.767 0.000 1.125 180 W HN 0.676 nan 8.180 nan 0.000 0.572 181 D N 0.644 121.025 120.400 -0.031 0.000 2.412 181 D HA 0.037 4.676 4.640 -0.001 0.000 0.224 181 D C -0.584 175.701 176.300 -0.025 0.000 1.093 181 D CA 0.037 54.004 54.000 -0.055 0.000 0.850 181 D CB -0.161 40.687 40.800 0.079 0.000 1.046 181 D HN 0.009 nan 8.370 nan 0.000 0.507 182 N N 3.532 122.122 118.700 -0.183 0.000 2.610 182 N HA 0.067 4.806 4.740 -0.001 0.000 0.307 182 N C 0.474 175.753 175.510 -0.385 0.000 1.813 182 N CA -0.461 52.356 53.050 -0.388 0.000 0.901 182 N CB 0.152 38.139 38.487 -0.834 0.000 1.354 182 N HN 0.143 nan 8.380 nan 0.000 0.491 183 R N 0.031 120.370 120.500 -0.268 0.000 2.280 183 R HA -0.103 4.236 4.340 -0.001 0.000 0.207 183 R C 1.407 177.480 176.300 -0.379 0.000 1.043 183 R CA 0.324 56.290 56.100 -0.223 0.000 1.006 183 R CB -0.918 29.343 30.300 -0.066 0.000 0.885 183 R HN 0.575 nan 8.270 nan 0.000 0.467 184 Y N 0.892 120.599 120.300 -0.988 0.000 2.036 184 Y HA -0.217 4.332 4.550 -0.002 0.000 0.273 184 Y C 2.352 177.929 175.900 -0.538 0.000 1.135 184 Y CA 2.062 59.315 58.100 -1.413 0.000 1.106 184 Y CB -0.852 36.462 38.460 -1.911 0.000 0.976 184 Y HN 0.077 nan 8.280 nan 0.000 0.483 185 G N -0.012 108.297 108.800 -0.817 0.000 2.475 185 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 185 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 185 G C 1.605 176.260 174.900 -0.408 0.000 1.125 185 G CA 1.449 46.132 45.100 -0.694 0.000 0.755 185 G HN 0.435 nan 8.290 nan 0.000 0.565 186 V N 0.599 120.333 119.914 -0.300 0.000 2.307 186 V HA -0.082 4.038 4.120 -0.001 0.000 0.245 186 V C 2.672 178.751 176.094 -0.025 0.000 1.045 186 V CA 1.395 63.615 62.300 -0.132 0.000 1.024 186 V CB -0.371 31.391 31.823 -0.101 0.000 0.651 186 V HN 0.356 nan 8.190 nan 0.000 0.449 187 L N -0.994 120.212 121.223 -0.028 0.000 2.056 187 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 187 L C 2.421 179.373 176.870 0.138 0.000 1.078 187 L CA 2.032 56.947 54.840 0.125 0.000 0.749 187 L CB -0.214 41.941 42.059 0.161 0.000 0.901 187 L HN 0.383 nan 8.230 nan 0.000 0.433 188 M N -0.851 118.722 119.600 -0.044 0.000 2.108 188 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 188 M C 1.912 178.107 176.300 -0.175 0.000 1.066 188 M CA 1.783 56.934 55.300 -0.250 0.000 1.107 188 M CB -0.130 32.036 32.600 -0.724 0.000 1.356 188 M HN 0.028 nan 8.290 nan 0.000 0.406 189 V N -0.995 118.825 119.914 -0.156 0.000 2.548 189 V HA -0.187 3.933 4.120 -0.001 0.000 0.249 189 V C 2.409 178.461 176.094 -0.070 0.000 1.055 189 V CA 1.828 64.062 62.300 -0.110 0.000 1.065 189 V CB -0.514 31.250 31.823 -0.099 0.000 0.681 189 V HN 0.645 nan 8.190 nan 0.000 0.462 190 S N -0.336 115.345 115.700 -0.031 0.000 2.355 190 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 190 S C 1.988 176.557 174.600 -0.051 0.000 1.031 190 S CA 1.274 59.451 58.200 -0.039 0.000 0.993 190 S CB -0.207 63.001 63.200 0.013 0.000 0.859 190 S HN 0.597 nan 8.310 nan 0.000 0.453 191 E N 1.150 121.357 120.200 0.011 0.000 2.204 191 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 191 E C 2.042 178.610 176.600 -0.054 0.000 0.990 191 E CA 0.430 56.838 56.400 0.013 0.000 0.821 191 E CB -0.417 29.372 29.700 0.148 0.000 0.750 191 E HN 0.481 nan 8.360 nan 0.000 0.477 192 L N 0.325 121.503 121.223 -0.076 0.000 2.005 192 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 192 L C 2.354 179.159 176.870 -0.108 0.000 1.072 192 L CA 1.288 56.072 54.840 -0.094 0.000 0.744 192 L CB -0.482 41.516 42.059 -0.102 0.000 0.895 192 L HN 0.061 nan 8.230 nan 0.000 0.433 193 A N -0.047 122.703 122.820 -0.117 0.000 1.892 193 A HA -0.334 3.985 4.320 -0.001 0.000 0.218 193 A C 2.134 179.549 177.584 -0.282 0.000 1.188 193 A CA 2.274 54.232 52.037 -0.131 0.000 0.631 193 A CB -0.699 18.251 19.000 -0.083 0.000 0.822 193 A HN 0.624 nan 8.150 nan 0.000 0.447 194 E N -0.267 119.679 120.200 -0.423 0.000 2.031 194 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 194 E C 2.079 178.519 176.600 -0.266 0.000 0.994 194 E CA 1.249 57.295 56.400 -0.589 0.000 0.800 194 E CB -0.343 29.114 29.700 -0.405 0.000 0.752 194 E HN 0.509 nan 8.360 nan 0.000 0.447 195 A N 0.348 123.076 122.820 -0.153 0.000 1.972 195 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 195 A C 1.864 179.410 177.584 -0.063 0.000 1.169 195 A CA 0.929 52.917 52.037 -0.081 0.000 0.635 195 A CB -0.205 18.763 19.000 -0.054 0.000 0.810 195 A HN 0.328 nan 8.150 nan 0.000 0.446 196 L N -0.662 120.517 121.223 -0.073 0.000 2.611 196 L HA 0.190 4.529 4.340 -0.001 0.000 0.229 196 L C 2.242 179.098 176.870 -0.024 0.000 1.137 196 L CA 0.882 55.695 54.840 -0.045 0.000 0.901 196 L CB -0.753 41.276 42.059 -0.049 0.000 1.098 196 L HN 0.356 nan 8.230 nan 0.000 0.456 197 S N 0.071 115.759 115.700 -0.020 0.000 2.365 197 S HA -0.209 4.260 4.470 -0.001 0.000 0.221 197 S C 2.070 176.696 174.600 0.044 0.000 1.037 197 S CA 1.918 60.155 58.200 0.061 0.000 1.060 197 S CB -0.355 62.941 63.200 0.160 0.000 0.974 197 S HN 0.547 nan 8.310 nan 0.000 0.427 198 G N 1.958 110.775 108.800 0.028 0.000 2.418 198 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.217 198 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.217 198 G C 0.537 175.442 174.900 0.008 0.000 1.158 198 G CA 0.412 45.523 45.100 0.018 0.000 0.771 198 G HN 0.462 nan 8.290 nan 0.000 0.545 199 Q N 0.788 120.589 119.800 0.002 0.000 2.479 199 Q HA 0.216 4.555 4.340 -0.001 0.000 0.267 199 Q C 0.045 176.043 176.000 -0.003 0.000 1.071 199 Q CA 0.601 56.402 55.803 -0.002 0.000 0.935 199 Q CB 0.452 29.185 28.738 -0.008 0.000 1.295 199 Q HN 0.625 nan 8.270 nan 0.000 0.476 200 K N 1.125 121.524 120.400 -0.001 0.000 2.345 200 K HA 0.701 5.020 4.320 -0.001 0.000 0.255 200 K C -0.666 175.933 176.600 -0.001 0.000 0.934 200 K CA -0.624 55.663 56.287 -0.000 0.000 0.801 200 K CB 1.240 33.742 32.500 0.003 0.000 1.137 200 K HN 0.315 nan 8.250 nan 0.000 0.424 201 L N 0.683 121.905 121.223 -0.002 0.000 2.322 201 L HA 0.488 4.828 4.340 -0.001 0.000 0.269 201 L C 1.222 178.093 176.870 0.002 0.000 1.012 201 L CA -1.078 53.761 54.840 -0.001 0.000 0.815 201 L CB 1.671 43.725 42.059 -0.008 0.000 1.295 201 L HN 0.987 nan 8.230 nan 0.000 0.438 202 G N 0.415 109.216 108.800 0.003 0.000 3.061 202 G HA2 0.002 3.961 3.960 -0.001 0.000 0.208 202 G HA3 0.002 3.961 3.960 -0.001 0.000 0.208 202 G C 0.127 175.028 174.900 0.000 0.000 1.175 202 G CA 0.004 45.105 45.100 0.002 0.000 0.812 202 G HN 0.765 nan 8.290 nan 0.000 0.523 203 N N -1.611 117.092 118.700 0.004 0.000 2.262 203 N HA 0.397 5.137 4.740 -0.001 0.000 0.295 203 N C -1.038 174.486 175.510 0.024 0.000 1.161 203 N CA -1.133 51.923 53.050 0.011 0.000 0.767 203 N CB 1.479 39.967 38.487 0.002 0.000 1.499 203 N HN -0.149 nan 8.380 nan 0.000 0.476 204 E N 0.952 121.185 120.200 0.055 0.000 1.865 204 E HA 0.189 4.539 4.350 -0.001 0.000 0.269 204 E C -1.162 175.480 176.600 0.071 0.000 1.177 204 E CA -0.483 55.959 56.400 0.071 0.000 0.932 204 E CB -0.173 29.616 29.700 0.149 0.000 1.066 204 E HN 0.573 nan 8.360 nan 0.000 0.405 205 L N 5.567 126.767 121.223 -0.038 0.000 2.360 205 L HA 0.232 4.571 4.340 -0.001 0.000 0.276 205 L C -1.392 175.380 176.870 -0.162 0.000 1.121 205 L CA 0.141 54.958 54.840 -0.038 0.000 0.845 205 L CB -0.009 42.013 42.059 -0.062 0.000 1.143 205 L HN 0.420 nan 8.230 nan 0.000 0.452 206 Y N 6.019 126.252 120.300 -0.111 0.000 2.331 206 Y HA 0.541 5.090 4.550 -0.002 0.000 0.338 206 Y C -0.220 175.654 175.900 -0.042 0.000 0.976 206 Y CA -0.499 57.502 58.100 -0.165 0.000 1.137 206 Y CB 1.392 39.663 38.460 -0.316 0.000 1.172 206 Y HN 0.425 nan 8.280 nan 0.000 0.478 207 L N 3.741 125.041 121.223 0.129 0.000 2.404 207 L HA 0.832 5.171 4.340 -0.001 0.000 0.272 207 L C -0.121 176.879 176.870 0.217 0.000 0.980 207 L CA 0.024 54.945 54.840 0.136 0.000 0.836 207 L CB 1.385 43.448 42.059 0.007 0.000 1.238 207 L HN 0.872 nan 8.230 nan 0.000 0.408 208 G N 2.101 111.050 108.800 0.249 0.000 2.441 208 G HA2 0.271 4.231 3.960 -0.001 0.000 0.225 208 G HA3 0.271 4.231 3.960 -0.001 0.000 0.225 208 G C -1.759 173.047 174.900 -0.155 0.000 1.200 208 G CA -0.156 44.892 45.100 -0.086 0.000 0.947 208 G HN 0.460 nan 8.290 nan 0.000 0.484 209 S N -0.256 115.115 115.700 -0.548 0.000 2.546 209 S HA 0.601 5.070 4.470 -0.001 0.000 0.272 209 S C -0.963 173.500 174.600 -0.230 0.000 1.140 209 S CA -0.733 57.329 58.200 -0.229 0.000 0.920 209 S CB 1.260 64.364 63.200 -0.160 0.000 1.083 209 S HN 0.607 nan 8.310 nan 0.000 0.476 210 N N 1.289 120.046 118.700 0.094 0.000 2.408 210 N HA 0.419 5.158 4.740 -0.001 0.000 0.260 210 N C -0.654 174.929 175.510 0.121 0.000 1.242 210 N CA -0.256 52.904 53.050 0.184 0.000 0.959 210 N CB 1.316 39.962 38.487 0.265 0.000 1.201 210 N HN 0.406 nan 8.380 nan 0.000 0.511 211 V N 0.773 120.754 119.914 0.112 0.000 2.732 211 V HA 0.157 4.276 4.120 -0.001 0.000 0.310 211 V C 0.055 176.186 176.094 0.061 0.000 1.053 211 V CA -0.261 62.084 62.300 0.075 0.000 0.957 211 V CB 1.046 32.902 31.823 0.054 0.000 1.018 211 V HN 0.729 nan 8.190 nan 0.000 0.452 212 Q N 1.673 121.496 119.800 0.039 0.000 2.457 212 Q HA -0.234 4.105 4.340 -0.001 0.000 0.283 212 Q C 1.192 177.167 176.000 -0.040 0.000 1.234 212 Q CA 0.985 56.791 55.803 0.005 0.000 0.877 212 Q CB -0.682 28.059 28.738 0.005 0.000 1.250 212 Q HN 0.828 nan 8.270 nan 0.000 0.481 213 E N 1.041 121.170 120.200 -0.118 0.000 2.107 213 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 213 E C 1.160 177.610 176.600 -0.249 0.000 0.982 213 E CA 1.001 57.244 56.400 -0.261 0.000 0.809 213 E CB 0.304 29.591 29.700 -0.689 0.000 0.756 213 E HN 0.423 nan 8.360 nan 0.000 0.459 214 E N 0.348 120.409 120.200 -0.233 0.000 2.265 214 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 214 E C 1.864 178.406 176.600 -0.096 0.000 0.996 214 E CA 1.076 57.377 56.400 -0.166 0.000 0.832 214 E CB 0.103 29.702 29.700 -0.169 0.000 0.756 214 E HN 0.295 nan 8.360 nan 0.000 0.491 215 V N -3.536 116.338 119.914 -0.068 0.000 3.342 215 V HA 0.572 4.691 4.120 -0.001 0.000 0.322 215 V C 0.944 177.025 176.094 -0.022 0.000 1.370 215 V CA 0.275 62.553 62.300 -0.035 0.000 1.170 215 V CB 0.206 32.016 31.823 -0.022 0.000 1.101 215 V HN 0.139 nan 8.190 nan 0.000 0.442 216 G N 0.897 109.683 108.800 -0.023 0.000 2.192 216 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.152 216 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.152 216 G C 0.057 174.976 174.900 0.030 0.000 1.057 216 G CA -0.376 44.726 45.100 0.003 0.000 0.748 216 G HN 1.031 nan 8.290 nan 0.000 0.488 217 L N -1.495 119.731 121.223 0.005 0.000 3.717 217 L HA -0.300 4.039 4.340 -0.001 0.000 0.414 217 L C 2.330 179.273 176.870 0.122 0.000 1.228 217 L CA 1.129 55.989 54.840 0.033 0.000 0.918 217 L CB -1.650 40.433 42.059 0.040 0.000 1.865 217 L HN 0.477 nan 8.230 nan 0.000 0.922 218 R N 0.982 121.523 120.500 0.069 0.000 2.070 218 R HA -0.088 4.252 4.340 -0.001 0.000 0.233 218 R C 2.215 178.571 176.300 0.093 0.000 1.137 218 R CA 1.723 57.858 56.100 0.059 0.000 0.945 218 R CB -0.416 29.878 30.300 -0.010 0.000 0.845 218 R HN 0.599 nan 8.270 nan 0.000 0.430 219 G N 0.912 109.756 108.800 0.074 0.000 2.471 219 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 219 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 219 G C 1.553 176.514 174.900 0.101 0.000 1.125 219 G CA 0.689 45.844 45.100 0.091 0.000 0.775 219 G HN 0.407 nan 8.290 nan 0.000 0.548 220 A N 0.091 122.959 122.820 0.079 0.000 2.019 220 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 220 A C 2.040 179.549 177.584 -0.126 0.000 1.164 220 A CA 1.346 53.366 52.037 -0.029 0.000 0.644 220 A CB -0.584 18.375 19.000 -0.069 0.000 0.805 220 A HN 0.506 nan 8.150 nan 0.000 0.449 221 H N -0.096 118.917 119.070 -0.096 0.000 2.326 221 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 221 H C 2.645 177.895 175.328 -0.130 0.000 1.081 221 H CA 2.212 58.191 56.048 -0.114 0.000 1.334 221 H CB -0.264 29.446 29.762 -0.086 0.000 1.385 221 H HN 0.714 nan 8.280 nan 0.000 0.504 222 T N -0.876 113.701 114.554 0.039 0.000 2.851 222 T HA -0.112 4.237 4.350 -0.001 0.000 0.262 222 T C 2.434 177.049 174.700 -0.142 0.000 1.043 222 T CA 1.336 63.409 62.100 -0.045 0.000 1.140 222 T CB -0.508 68.350 68.868 -0.017 0.000 0.872 222 T HN 0.350 nan 8.240 nan 0.000 0.446 223 S N 1.548 117.200 115.700 -0.079 0.000 2.368 223 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 223 S C 2.171 176.608 174.600 -0.273 0.000 1.029 223 S CA 1.486 59.606 58.200 -0.133 0.000 0.988 223 S CB -1.480 61.812 63.200 0.154 0.000 0.838 223 S HN 0.583 nan 8.310 nan 0.000 0.462 224 T N 1.996 116.402 114.554 -0.246 0.000 2.857 224 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 224 T C 1.955 176.501 174.700 -0.257 0.000 1.048 224 T CA 1.742 63.670 62.100 -0.286 0.000 1.139 224 T CB -0.872 67.768 68.868 -0.380 0.000 0.874 224 T HN 0.538 nan 8.240 nan 0.000 0.455 225 T N 1.627 116.039 114.554 -0.237 0.000 2.821 225 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 225 T C 1.946 176.484 174.700 -0.271 0.000 1.046 225 T CA 0.876 62.852 62.100 -0.206 0.000 1.139 225 T CB -0.070 68.709 68.868 -0.148 0.000 0.871 225 T HN 0.301 nan 8.240 nan 0.000 0.454 226 K N 0.196 120.336 120.400 -0.434 0.000 2.062 226 K HA 0.028 4.347 4.320 -0.001 0.000 0.205 226 K C 1.225 177.453 176.600 -0.620 0.000 1.051 226 K CA 1.136 57.047 56.287 -0.626 0.000 0.941 226 K CB -0.103 31.798 32.500 -0.998 0.000 0.719 226 K HN 0.411 nan 8.250 nan 0.000 0.440 227 F N 0.473 120.253 119.950 -0.282 0.000 2.695 227 F HA 0.080 4.606 4.527 -0.001 0.000 0.303 227 F C 0.089 175.618 175.800 -0.453 0.000 1.091 227 F CA -0.532 57.188 58.000 -0.466 0.000 1.300 227 F CB 0.217 38.742 39.000 -0.792 0.000 1.071 227 F HN 0.055 nan 8.300 nan 0.000 0.578 228 D N 1.862 122.156 120.400 -0.177 0.000 2.755 228 D HA -0.163 4.477 4.640 -0.001 0.000 0.227 228 D C -2.350 173.872 176.300 -0.129 0.000 1.211 228 D CA -0.074 53.847 54.000 -0.133 0.000 0.663 228 D CB -0.136 40.611 40.800 -0.089 0.000 0.983 228 D HN 0.117 nan 8.370 nan 0.000 0.407 229 P HA 0.156 nan 4.420 nan 0.000 0.279 229 P C 0.221 177.502 177.300 -0.032 0.000 1.252 229 P CA -0.213 62.829 63.100 -0.096 0.000 0.811 229 P CB 0.914 32.568 31.700 -0.076 0.000 1.035 230 E N -0.493 119.702 120.200 -0.008 0.000 2.340 230 E HA 0.143 4.492 4.350 -0.001 0.000 0.194 230 E C -0.076 176.539 176.600 0.024 0.000 0.996 230 E CA 0.393 56.796 56.400 0.005 0.000 0.869 230 E CB 0.474 30.170 29.700 -0.006 0.000 0.835 230 E HN 0.148 nan 8.360 nan 0.000 0.493 231 V N 0.802 120.737 119.914 0.035 0.000 2.888 231 V HA 0.338 4.457 4.120 -0.001 0.000 0.309 231 V C -1.502 174.671 176.094 0.133 0.000 1.114 231 V CA -0.893 61.439 62.300 0.053 0.000 0.940 231 V CB 2.206 34.012 31.823 -0.029 0.000 1.021 231 V HN 0.068 nan 8.190 nan 0.000 0.426 232 F N 5.290 125.231 119.950 -0.016 0.000 2.529 232 F HA 0.779 5.305 4.527 -0.001 0.000 0.320 232 F C -1.436 174.351 175.800 -0.023 0.000 1.118 232 F CA -0.750 57.238 58.000 -0.021 0.000 0.915 232 F CB 1.603 40.593 39.000 -0.016 0.000 1.161 232 F HN 0.313 nan 8.300 nan 0.000 0.445 233 L N 6.324 126.992 121.223 -0.924 0.000 2.366 233 L HA 0.562 4.901 4.340 -0.001 0.000 0.266 233 L C 0.035 176.250 176.870 -1.091 0.000 1.010 233 L CA -0.643 53.721 54.840 -0.794 0.000 0.879 233 L CB 0.808 42.635 42.059 -0.387 0.000 1.228 233 L HN 0.741 nan 8.230 nan 0.000 0.439 234 A N 3.285 125.444 122.820 -1.101 0.000 2.445 234 A HA 0.599 4.918 4.320 -0.001 0.000 0.242 234 A C -0.209 177.223 177.584 -0.254 0.000 1.075 234 A CA -0.191 51.549 52.037 -0.496 0.000 0.777 234 A CB 0.451 19.378 19.000 -0.121 0.000 1.013 234 A HN 0.389 nan 8.150 nan 0.000 0.493 235 V N 3.687 123.521 119.914 -0.134 0.000 2.340 235 V HA 0.408 4.527 4.120 -0.001 0.000 0.277 235 V C -0.838 175.245 176.094 -0.019 0.000 1.017 235 V CA -0.421 61.812 62.300 -0.111 0.000 0.820 235 V CB 0.929 32.608 31.823 -0.239 0.000 1.028 235 V HN 0.980 nan 8.190 nan 0.000 0.436 236 D N 2.332 122.799 120.400 0.111 0.000 2.596 236 D HA 0.606 5.246 4.640 -0.001 0.000 0.234 236 D C -0.697 175.622 176.300 0.033 0.000 1.181 236 D CA -0.184 53.886 54.000 0.117 0.000 0.856 236 D CB 2.553 43.417 40.800 0.106 0.000 1.498 236 D HN 0.664 nan 8.370 nan 0.000 0.446 237 C N 0.474 119.696 119.300 -0.131 0.000 2.397 237 C HA 0.975 5.434 4.460 -0.001 0.000 0.343 237 C C -0.113 174.761 174.990 -0.194 0.000 1.188 237 C CA -0.338 58.470 59.018 -0.351 0.000 1.992 237 C CB 0.710 28.093 27.740 -0.595 0.000 2.358 237 C HN 0.407 nan 8.230 nan 0.000 0.518 238 S N 1.908 117.471 115.700 -0.228 0.000 2.634 238 S HA 0.726 5.195 4.470 -0.001 0.000 0.296 238 S C -2.957 171.597 174.600 -0.078 0.000 1.104 238 S CA -0.667 57.449 58.200 -0.140 0.000 0.920 238 S CB 1.680 64.772 63.200 -0.179 0.000 1.111 238 S HN 0.743 nan 8.310 nan 0.000 0.493 239 P HA 0.228 nan 4.420 nan 0.000 0.266 239 P C -1.338 176.037 177.300 0.125 0.000 1.195 239 P CA -0.014 63.124 63.100 0.063 0.000 0.768 239 P CB 0.232 31.985 31.700 0.090 0.000 0.838 240 A N 2.726 125.585 122.820 0.064 0.000 2.290 240 A HA 0.561 4.881 4.320 -0.001 0.000 0.310 240 A C 1.263 178.908 177.584 0.102 0.000 1.202 240 A CA -0.058 52.026 52.037 0.079 0.000 0.837 240 A CB 0.364 19.354 19.000 -0.017 0.000 1.139 240 A HN 0.624 nan 8.150 nan 0.000 0.509 241 G N 1.201 110.088 108.800 0.144 0.000 3.126 241 G HA2 0.119 4.078 3.960 -0.001 0.000 0.224 241 G HA3 0.119 4.078 3.960 -0.001 0.000 0.224 241 G C 0.652 175.615 174.900 0.106 0.000 1.142 241 G CA 0.815 46.019 45.100 0.173 0.000 0.759 241 G HN 0.795 nan 8.290 nan 0.000 0.550 242 D N 0.868 121.295 120.400 0.046 0.000 2.172 242 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 242 D C 2.064 178.352 176.300 -0.021 0.000 0.999 242 D CA 1.015 55.025 54.000 0.017 0.000 0.856 242 D CB -0.673 40.127 40.800 0.000 0.000 0.934 242 D HN 0.144 nan 8.370 nan 0.000 0.453 243 V N -0.983 118.864 119.914 -0.111 0.000 2.951 243 V HA -0.074 4.045 4.120 -0.001 0.000 0.255 243 V C 1.043 177.004 176.094 -0.221 0.000 1.088 243 V CA 0.832 63.010 62.300 -0.204 0.000 1.109 243 V CB -0.483 31.157 31.823 -0.304 0.000 0.724 243 V HN 0.234 nan 8.190 nan 0.000 0.471 244 Y N -0.507 119.846 120.300 0.088 0.000 2.524 244 Y HA 0.430 4.979 4.550 -0.001 0.000 0.266 244 Y C 1.810 177.745 175.900 0.057 0.000 1.180 244 Y CA 0.331 58.478 58.100 0.079 0.000 1.244 244 Y CB 0.584 39.098 38.460 0.090 0.000 1.125 244 Y HN 0.287 nan 8.280 nan 0.000 0.524 245 G N 0.088 108.977 108.800 0.147 0.000 2.234 245 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 245 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 245 G C 0.877 175.835 174.900 0.095 0.000 0.987 245 G CA -0.029 45.132 45.100 0.102 0.000 0.625 245 G HN 0.678 nan 8.290 nan 0.000 0.532 246 G N -0.284 108.590 108.800 0.124 0.000 2.611 246 G HA2 0.551 4.510 3.960 -0.001 0.000 0.273 246 G HA3 0.551 4.510 3.960 -0.001 0.000 0.273 246 G C 0.356 175.305 174.900 0.081 0.000 1.305 246 G CA 0.428 45.585 45.100 0.095 0.000 1.010 246 G HN 1.116 nan 8.290 nan 0.000 0.509 247 Q N -1.545 118.289 119.800 0.057 0.000 2.221 247 Q HA 0.551 4.890 4.340 -0.001 0.000 0.242 247 Q C -0.038 176.049 176.000 0.145 0.000 0.940 247 Q CA -0.335 55.510 55.803 0.071 0.000 0.896 247 Q CB 1.497 30.255 28.738 0.033 0.000 1.226 247 Q HN 1.712 nan 8.270 nan 0.000 0.463 248 G N 1.358 110.292 108.800 0.223 0.000 3.238 248 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.684 248 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.684 248 G C -1.271 173.717 174.900 0.146 0.000 1.156 248 G CA -0.455 44.835 45.100 0.316 0.000 1.048 248 G HN 0.606 nan 8.290 nan 0.000 0.462 249 K N 2.478 122.937 120.400 0.098 0.000 2.425 249 K HA 0.582 4.901 4.320 -0.001 0.000 0.259 249 K C 0.782 177.393 176.600 0.017 0.000 0.978 249 K CA -1.122 55.191 56.287 0.043 0.000 0.883 249 K CB 0.623 33.146 32.500 0.039 0.000 1.110 249 K HN 0.406 nan 8.250 nan 0.000 0.436 250 I N 3.707 124.275 120.570 -0.003 0.000 3.015 250 I HA -0.116 4.053 4.170 -0.001 0.000 0.309 250 I C 1.363 177.478 176.117 -0.002 0.000 1.229 250 I CA 2.009 63.304 61.300 -0.008 0.000 1.430 250 I CB 0.323 38.303 38.000 -0.033 0.000 1.347 250 I HN 0.984 nan 8.210 nan 0.000 0.544 251 G N 4.308 113.114 108.800 0.010 0.000 2.175 251 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 251 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 251 G C 0.648 175.550 174.900 0.003 0.000 0.982 251 G CA 0.173 45.279 45.100 0.009 0.000 0.641 251 G HN 0.556 nan 8.290 nan 0.000 0.527 252 D N 1.150 121.550 120.400 0.000 0.000 2.358 252 D HA 0.482 5.121 4.640 -0.001 0.000 0.224 252 D C 1.482 177.769 176.300 -0.021 0.000 1.123 252 D CA 1.710 55.703 54.000 -0.012 0.000 0.833 252 D CB 0.000 40.798 40.800 -0.003 0.000 0.946 252 D HN 1.462 nan 8.370 nan 0.000 0.505 253 G N -0.114 108.682 108.800 -0.006 0.000 2.660 253 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 253 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 253 G C 0.123 175.015 174.900 -0.013 0.000 1.345 253 G CA -0.379 44.717 45.100 -0.007 0.000 0.877 253 G HN 0.183 nan 8.290 nan 0.000 0.549 254 T N -0.170 114.370 114.554 -0.023 0.000 2.860 254 T HA 0.523 4.872 4.350 -0.001 0.000 0.299 254 T C 0.846 175.527 174.700 -0.031 0.000 1.045 254 T CA -0.013 62.069 62.100 -0.030 0.000 1.071 254 T CB -0.051 68.812 68.868 -0.009 0.000 0.985 254 T HN 0.746 nan 8.240 nan 0.000 0.537 255 L N 4.350 125.545 121.223 -0.047 0.000 2.292 255 L HA 0.432 4.771 4.340 -0.001 0.000 0.284 255 L C 0.007 176.900 176.870 0.038 0.000 1.065 255 L CA -1.042 53.777 54.840 -0.036 0.000 0.806 255 L CB 1.075 42.996 42.059 -0.229 0.000 1.175 255 L HN 0.493 nan 8.230 nan 0.000 0.431 256 I N 4.026 124.645 120.570 0.082 0.000 2.269 256 I HA 0.173 4.342 4.170 -0.001 0.000 0.293 256 I C 0.539 176.805 176.117 0.248 0.000 1.106 256 I CA 0.055 61.404 61.300 0.081 0.000 1.248 256 I CB 0.398 38.311 38.000 -0.146 0.000 1.444 256 I HN 0.660 nan 8.210 nan 0.000 0.497 257 R N 6.255 126.867 120.500 0.186 0.000 2.419 257 R HA 0.146 4.485 4.340 -0.001 0.000 0.305 257 R C 0.710 177.112 176.300 0.169 0.000 1.242 257 R CA -0.251 55.935 56.100 0.143 0.000 1.105 257 R CB 0.082 30.442 30.300 0.099 0.000 1.116 257 R HN 0.505 nan 8.270 nan 0.000 0.523 258 F N 2.547 122.654 119.950 0.263 0.000 2.512 258 F HA 0.194 4.720 4.527 -0.001 0.000 0.296 258 F C -0.267 175.697 175.800 0.273 0.000 1.110 258 F CA -0.493 57.657 58.000 0.250 0.000 1.446 258 F CB -0.074 39.092 39.000 0.275 0.000 1.092 258 F HN 0.290 nan 8.300 nan 0.000 0.554 259 Y N 1.596 121.703 120.300 -0.322 0.000 2.519 259 Y HA 0.476 5.026 4.550 -0.001 0.000 0.336 259 Y C -1.813 173.998 175.900 -0.148 0.000 1.089 259 Y CA -1.855 56.152 58.100 -0.154 0.000 1.025 259 Y CB 1.447 39.855 38.460 -0.086 0.000 1.318 259 Y HN 0.239 nan 8.280 nan 0.000 0.452 260 D N 4.034 123.868 120.400 -0.943 0.000 2.615 260 D HA 0.423 5.063 4.640 -0.001 0.000 0.267 260 D C -2.815 172.859 176.300 -1.044 0.000 1.236 260 D CA -1.958 51.547 54.000 -0.824 0.000 0.839 260 D CB 1.873 42.520 40.800 -0.256 0.000 1.380 260 D HN 0.197 nan 8.370 nan 0.000 0.433 261 P HA 0.078 nan 4.420 nan 0.000 0.221 261 P C 1.144 178.367 177.300 -0.129 0.000 1.145 261 P CA 1.595 64.577 63.100 -0.197 0.000 0.795 261 P CB 0.164 31.847 31.700 -0.027 0.000 0.775 262 G N -3.080 105.650 108.800 -0.117 0.000 2.921 262 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.213 262 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.213 262 G C 0.102 175.052 174.900 0.083 0.000 1.143 262 G CA 0.300 45.405 45.100 0.009 0.000 0.764 262 G HN 0.298 nan 8.290 nan 0.000 0.542 263 H N -0.547 118.410 119.070 -0.188 0.000 3.129 263 H HA 0.346 4.901 4.556 -0.001 0.000 0.342 263 H C -1.897 173.287 175.328 -0.240 0.000 1.092 263 H CA -0.572 55.322 56.048 -0.256 0.000 1.310 263 H CB 1.280 30.863 29.762 -0.297 0.000 1.932 263 H HN -0.099 nan 8.280 nan 0.000 0.507 264 L N 5.300 126.089 121.223 -0.724 0.000 2.296 264 L HA 0.215 4.554 4.340 -0.001 0.000 0.286 264 L C 0.087 176.625 176.870 -0.553 0.000 1.023 264 L CA -1.168 53.431 54.840 -0.401 0.000 0.812 264 L CB 1.546 43.533 42.059 -0.119 0.000 1.223 264 L HN 0.390 nan 8.230 nan 0.000 0.421 265 L N 5.321 126.471 121.223 -0.123 0.000 2.530 265 L HA 0.207 4.547 4.340 -0.001 0.000 0.273 265 L C -0.244 176.670 176.870 0.073 0.000 1.141 265 L CA 0.475 55.358 54.840 0.072 0.000 0.905 265 L CB -0.019 42.183 42.059 0.238 0.000 1.202 265 L HN 0.386 nan 8.230 nan 0.000 0.473 266 L N 7.883 129.141 121.223 0.059 0.000 2.439 266 L HA 0.202 4.541 4.340 -0.001 0.000 0.269 266 L C -1.076 175.865 176.870 0.118 0.000 1.179 266 L CA -1.394 53.500 54.840 0.091 0.000 0.828 266 L CB 0.041 42.171 42.059 0.119 0.000 1.106 266 L HN 0.505 nan 8.230 nan 0.000 0.467 267 P HA -0.162 nan 4.420 nan 0.000 0.215 267 P C 1.477 178.842 177.300 0.109 0.000 1.157 267 P CA 1.441 64.606 63.100 0.108 0.000 0.874 267 P CB 0.107 31.864 31.700 0.095 0.000 0.790 268 G N -0.354 108.506 108.800 0.100 0.000 2.491 268 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 268 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 268 G C 1.559 176.523 174.900 0.108 0.000 1.180 268 G CA 1.588 46.734 45.100 0.077 0.000 0.774 268 G HN 0.193 nan 8.290 nan 0.000 0.562 269 M N 0.610 120.281 119.600 0.118 0.000 2.117 269 M HA 0.105 4.584 4.480 -0.001 0.000 0.262 269 M C 2.299 178.710 176.300 0.185 0.000 1.065 269 M CA 1.743 57.137 55.300 0.157 0.000 1.114 269 M CB -0.378 32.309 32.600 0.145 0.000 1.361 269 M HN 0.263 nan 8.290 nan 0.000 0.408 270 K N -0.270 120.223 120.400 0.155 0.000 2.032 270 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 270 K C 1.456 178.126 176.600 0.117 0.000 1.048 270 K CA 2.019 58.390 56.287 0.140 0.000 0.927 270 K CB -0.297 32.290 32.500 0.146 0.000 0.712 270 K HN 0.332 nan 8.250 nan 0.000 0.441 271 D N 0.089 120.564 120.400 0.126 0.000 2.123 271 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 271 D C 1.653 178.030 176.300 0.128 0.000 0.992 271 D CA 1.012 55.079 54.000 0.112 0.000 0.833 271 D CB -0.334 40.533 40.800 0.113 0.000 0.954 271 D HN 0.213 nan 8.370 nan 0.000 0.455 272 F N 1.092 121.051 119.950 0.015 0.000 2.186 272 F HA -0.050 4.476 4.527 -0.002 0.000 0.299 272 F C 2.126 177.928 175.800 0.004 0.000 1.090 272 F CA 0.836 58.835 58.000 -0.001 0.000 1.307 272 F CB -0.258 38.732 39.000 -0.017 0.000 1.019 272 F HN -0.118 nan 8.300 nan 0.000 0.489 273 L N -0.388 120.843 121.223 0.013 0.000 1.976 273 L HA -0.263 4.076 4.340 -0.001 0.000 0.209 273 L C 2.537 179.368 176.870 -0.064 0.000 1.071 273 L CA 1.463 56.295 54.840 -0.013 0.000 0.746 273 L CB -0.880 41.238 42.059 0.098 0.000 0.890 273 L HN 0.183 nan 8.230 nan 0.000 0.432 274 L N -0.971 120.193 121.223 -0.099 0.000 2.017 274 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 274 L C 2.661 179.450 176.870 -0.134 0.000 1.073 274 L CA 1.673 56.407 54.840 -0.177 0.000 0.745 274 L CB -0.922 41.093 42.059 -0.074 0.000 0.894 274 L HN 0.314 nan 8.230 nan 0.000 0.432 275 T N -1.004 113.497 114.554 -0.090 0.000 2.635 275 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 275 T C 1.864 176.491 174.700 -0.121 0.000 1.040 275 T CA 2.115 64.167 62.100 -0.079 0.000 1.156 275 T CB -0.423 68.415 68.868 -0.049 0.000 0.863 275 T HN 0.366 nan 8.240 nan 0.000 0.430 276 T N 2.034 116.450 114.554 -0.229 0.000 2.684 276 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 276 T C 2.398 177.078 174.700 -0.034 0.000 1.036 276 T CA 1.260 63.232 62.100 -0.213 0.000 1.148 276 T CB -0.674 67.918 68.868 -0.460 0.000 0.863 276 T HN 0.454 nan 8.240 nan 0.000 0.436 277 A N 1.275 124.093 122.820 -0.003 0.000 1.908 277 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 277 A C 2.213 179.754 177.584 -0.071 0.000 1.181 277 A CA 2.161 54.111 52.037 -0.145 0.000 0.627 277 A CB -0.640 18.001 19.000 -0.598 0.000 0.818 277 A HN 0.511 nan 8.150 nan 0.000 0.445 278 E N -0.064 120.109 120.200 -0.045 0.000 2.047 278 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 278 E C 1.895 178.497 176.600 0.003 0.000 0.987 278 E CA 1.626 58.032 56.400 0.010 0.000 0.799 278 E CB -0.267 29.445 29.700 0.019 0.000 0.752 278 E HN 0.688 nan 8.360 nan 0.000 0.449 279 E N -0.389 119.804 120.200 -0.012 0.000 2.070 279 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 279 E C 1.560 178.161 176.600 0.001 0.000 1.004 279 E CA 1.378 57.773 56.400 -0.008 0.000 0.805 279 E CB -0.204 29.483 29.700 -0.022 0.000 0.744 279 E HN 0.348 nan 8.360 nan 0.000 0.451 280 A N -0.045 122.779 122.820 0.006 0.000 2.307 280 A HA 0.326 4.645 4.320 -0.001 0.000 0.218 280 A C 1.269 178.865 177.584 0.020 0.000 1.228 280 A CA 0.539 52.587 52.037 0.019 0.000 0.857 280 A CB -0.266 18.758 19.000 0.041 0.000 0.897 280 A HN 0.288 nan 8.150 nan 0.000 0.495 281 G N 0.337 109.146 108.800 0.014 0.000 2.350 281 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.298 281 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.298 281 G C -0.190 174.717 174.900 0.011 0.000 1.037 281 G CA 0.286 45.395 45.100 0.015 0.000 1.074 281 G HN 0.308 nan 8.290 nan 0.000 0.511 282 I N -0.093 120.477 120.570 -0.001 0.000 2.353 282 I HA 0.333 4.502 4.170 -0.001 0.000 0.293 282 I C 0.723 176.850 176.117 0.017 0.000 0.992 282 I CA -1.256 60.022 61.300 -0.038 0.000 1.268 282 I CB 1.518 39.398 38.000 -0.201 0.000 1.387 282 I HN 0.265 nan 8.210 nan 0.000 0.478 283 K N 7.405 127.796 120.400 -0.015 0.000 2.297 283 K HA 0.316 4.635 4.320 -0.001 0.000 0.286 283 K C -1.331 175.256 176.600 -0.021 0.000 1.053 283 K CA -0.113 56.149 56.287 -0.042 0.000 0.940 283 K CB 0.502 32.975 32.500 -0.044 0.000 1.019 283 K HN 0.561 nan 8.250 nan 0.000 0.475 284 Y N 0.474 120.668 120.300 -0.176 0.000 2.571 284 Y HA 0.310 4.860 4.550 -0.001 0.000 0.341 284 Y C -1.724 174.104 175.900 -0.118 0.000 1.076 284 Y CA -1.200 56.777 58.100 -0.205 0.000 1.029 284 Y CB 1.071 39.315 38.460 -0.360 0.000 1.308 284 Y HN 0.563 nan 8.280 nan 0.000 0.461 285 Q N 1.399 121.209 119.800 0.016 0.000 2.394 285 Q HA 0.492 4.831 4.340 -0.001 0.000 0.273 285 Q C -1.756 174.367 176.000 0.205 0.000 1.089 285 Q CA -1.099 54.739 55.803 0.059 0.000 0.812 285 Q CB 2.491 31.282 28.738 0.088 0.000 1.353 285 Q HN 0.779 nan 8.270 nan 0.000 0.438 286 Y N 1.033 121.485 120.300 0.253 0.000 2.457 286 Y HA 0.191 4.740 4.550 -0.001 0.000 0.341 286 Y C -0.792 175.386 175.900 0.463 0.000 1.240 286 Y CA 0.620 58.952 58.100 0.386 0.000 1.437 286 Y CB 0.632 39.274 38.460 0.303 0.000 1.328 286 Y HN 0.647 nan 8.280 nan 0.000 0.588 287 Y N 2.336 122.959 120.300 0.539 0.000 2.274 287 Y HA 0.290 4.839 4.550 -0.002 0.000 0.323 287 Y C -1.206 174.551 175.900 -0.237 0.000 1.171 287 Y CA -1.426 56.787 58.100 0.187 0.000 1.163 287 Y CB 0.574 39.082 38.460 0.081 0.000 1.183 287 Y HN 0.776 nan 8.280 nan 0.000 0.424 288 C N 5.353 124.300 119.300 -0.590 0.000 2.394 288 C HA 0.816 5.275 4.460 -0.001 0.000 0.362 288 C C 0.941 175.581 174.990 -0.582 0.000 1.268 288 C CA 0.260 58.869 59.018 -0.682 0.000 1.828 288 C CB -1.248 26.362 27.740 -0.216 0.000 2.442 288 C HN 1.066 nan 8.230 nan 0.000 0.549 289 G N 4.942 113.582 108.800 -0.267 0.000 2.356 289 G HA2 0.408 4.367 3.960 -0.001 0.000 0.298 289 G HA3 0.408 4.367 3.960 -0.001 0.000 0.298 289 G C 0.240 175.129 174.900 -0.018 0.000 1.145 289 G CA -0.335 44.715 45.100 -0.083 0.000 0.850 289 G HN 0.828 nan 8.290 nan 0.000 0.487 290 K N 0.807 121.207 120.400 0.001 0.000 2.323 290 K HA 0.227 4.547 4.320 -0.001 0.000 0.197 290 K C 1.418 178.030 176.600 0.021 0.000 1.043 290 K CA 0.627 56.931 56.287 0.028 0.000 0.997 290 K CB 0.571 33.085 32.500 0.023 0.000 0.807 290 K HN 0.564 nan 8.250 nan 0.000 0.497 291 G N -1.014 107.797 108.800 0.018 0.000 2.597 291 G HA2 0.550 4.509 3.960 -0.001 0.000 0.317 291 G HA3 0.550 4.509 3.960 -0.001 0.000 0.317 291 G C -0.325 174.572 174.900 -0.004 0.000 1.230 291 G CA -0.685 44.419 45.100 0.007 0.000 0.996 291 G HN 0.177 nan 8.290 nan 0.000 0.490 292 G N -1.241 107.558 108.800 -0.002 0.000 2.528 292 G HA2 0.585 4.545 3.960 -0.001 0.000 0.289 292 G HA3 0.585 4.545 3.960 -0.001 0.000 0.289 292 G C 0.065 174.966 174.900 0.002 0.000 1.192 292 G CA 0.468 45.565 45.100 -0.005 0.000 0.921 292 G HN 1.103 nan 8.290 nan 0.000 0.512 293 T N -2.870 111.684 114.554 0.000 0.000 2.865 293 T HA 0.349 4.698 4.350 -0.001 0.000 0.294 293 T C 0.300 175.023 174.700 0.038 0.000 1.119 293 T CA -0.554 61.557 62.100 0.018 0.000 1.007 293 T CB 1.916 70.789 68.868 0.008 0.000 1.225 293 T HN 0.208 nan 8.240 nan 0.000 0.515 294 D N 0.535 120.990 120.400 0.092 0.000 2.239 294 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 294 D C 2.228 178.608 176.300 0.133 0.000 0.993 294 D CA 1.725 55.799 54.000 0.125 0.000 0.874 294 D CB -0.539 40.414 40.800 0.254 0.000 0.922 294 D HN 0.749 nan 8.370 nan 0.000 0.464 295 A N 0.489 123.428 122.820 0.197 0.000 1.940 295 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 295 A C 2.412 180.049 177.584 0.088 0.000 1.176 295 A CA 2.045 54.156 52.037 0.124 0.000 0.631 295 A CB -1.009 17.842 19.000 -0.247 0.000 0.814 295 A HN 0.317 nan 8.150 nan 0.000 0.446 296 G N -0.664 108.178 108.800 0.070 0.000 2.442 296 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.219 296 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.219 296 G C 1.654 176.667 174.900 0.187 0.000 1.141 296 G CA 1.539 46.760 45.100 0.200 0.000 0.763 296 G HN 0.810 nan 8.290 nan 0.000 0.554 297 A N 0.776 123.586 122.820 -0.016 0.000 1.887 297 A HA 0.543 4.862 4.320 -0.001 0.000 0.212 297 A C 2.784 180.138 177.584 -0.383 0.000 1.198 297 A CA 1.670 53.533 52.037 -0.290 0.000 0.628 297 A CB -0.723 18.017 19.000 -0.432 0.000 0.847 297 A HN 0.708 nan 8.150 nan 0.000 0.449 298 A N 0.509 123.140 122.820 -0.315 0.000 1.908 298 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 298 A C 2.032 179.473 177.584 -0.238 0.000 1.181 298 A CA 1.818 53.590 52.037 -0.441 0.000 0.627 298 A CB -1.101 17.321 19.000 -0.964 0.000 0.818 298 A HN 0.865 nan 8.150 nan 0.000 0.445 299 H N -0.385 118.610 119.070 -0.126 0.000 2.521 299 H HA 0.063 4.619 4.556 -0.001 0.000 0.286 299 H C 1.231 176.540 175.328 -0.032 0.000 1.034 299 H CA 1.365 57.413 56.048 0.001 0.000 1.278 299 H CB -0.446 29.420 29.762 0.173 0.000 1.386 299 H HN 0.464 nan 8.280 nan 0.000 0.567 300 L N 0.341 121.261 121.223 -0.506 0.000 2.607 300 L HA 0.172 4.511 4.340 -0.001 0.000 0.228 300 L C 0.538 177.264 176.870 -0.241 0.000 1.123 300 L CA -0.146 54.440 54.840 -0.424 0.000 0.890 300 L CB 0.140 41.932 42.059 -0.445 0.000 1.103 300 L HN -0.052 nan 8.230 nan 0.000 0.468 301 K N 0.885 121.152 120.400 -0.222 0.000 2.090 301 K HA 0.302 4.621 4.320 -0.001 0.000 0.250 301 K C 0.275 176.801 176.600 -0.123 0.000 1.004 301 K CA -0.361 55.824 56.287 -0.171 0.000 0.919 301 K CB 0.951 33.327 32.500 -0.206 0.000 1.045 301 K HN 0.092 nan 8.250 nan 0.000 0.471 302 N N -0.451 118.188 118.700 -0.102 0.000 1.149 302 N HA -0.313 4.427 4.740 -0.001 0.000 0.118 302 N C 1.033 176.506 175.510 -0.062 0.000 0.756 302 N CA 1.444 54.447 53.050 -0.078 0.000 0.861 302 N CB -1.214 37.226 38.487 -0.079 0.000 1.099 302 N HN 0.777 nan 8.380 nan 0.000 0.597 303 G N -0.146 108.627 108.800 -0.045 0.000 2.985 303 G HA2 0.468 4.427 3.960 -0.001 0.000 0.209 303 G HA3 0.468 4.427 3.960 -0.001 0.000 0.209 303 G C 0.437 175.322 174.900 -0.024 0.000 1.165 303 G CA 0.852 45.933 45.100 -0.031 0.000 0.776 303 G HN 1.145 nan 8.290 nan 0.000 0.541 304 G N -1.601 107.180 108.800 -0.032 0.000 2.885 304 G HA2 0.216 4.176 3.960 -0.001 0.000 0.685 304 G HA3 0.216 4.176 3.960 -0.001 0.000 0.685 304 G C -1.095 173.826 174.900 0.034 0.000 1.216 304 G CA -0.472 44.622 45.100 -0.010 0.000 0.790 304 G HN 0.851 nan 8.290 nan 0.000 0.631 305 V N 3.608 123.564 119.914 0.069 0.000 2.498 305 V HA 0.423 4.542 4.120 -0.001 0.000 0.283 305 V C -2.102 174.110 176.094 0.196 0.000 1.015 305 V CA -1.366 60.996 62.300 0.103 0.000 0.867 305 V CB 2.052 33.905 31.823 0.050 0.000 1.025 305 V HN 0.669 nan 8.190 nan 0.000 0.441 306 P HA 0.187 nan 4.420 nan 0.000 0.262 306 P C -0.230 177.202 177.300 0.219 0.000 1.182 306 P CA 0.812 64.036 63.100 0.206 0.000 0.761 306 P CB 0.508 32.295 31.700 0.146 0.000 0.795 307 S N 1.086 116.951 115.700 0.275 0.000 2.627 307 S HA 0.822 5.291 4.470 -0.001 0.000 0.283 307 S C -0.376 174.291 174.600 0.111 0.000 1.127 307 S CA -0.569 57.761 58.200 0.216 0.000 0.863 307 S CB 2.079 65.456 63.200 0.295 0.000 1.121 307 S HN 0.532 nan 8.310 nan 0.000 0.479 308 T N -0.828 113.689 114.554 -0.061 0.000 2.645 308 T HA 0.683 5.032 4.350 -0.001 0.000 0.300 308 T C -1.345 173.240 174.700 -0.193 0.000 1.210 308 T CA -0.816 61.220 62.100 -0.107 0.000 1.034 308 T CB 1.272 70.144 68.868 0.008 0.000 1.537 308 T HN 0.457 nan 8.240 nan 0.000 0.492 309 T N 2.024 116.504 114.554 -0.123 0.000 2.847 309 T HA 0.449 4.798 4.350 -0.001 0.000 0.291 309 T C -0.389 174.278 174.700 -0.054 0.000 0.998 309 T CA -0.633 61.399 62.100 -0.113 0.000 0.967 309 T CB 0.471 69.291 68.868 -0.081 0.000 0.954 309 T HN 0.494 nan 8.240 nan 0.000 0.441 310 I N 3.975 124.502 120.570 -0.071 0.000 2.372 310 I HA 0.319 4.488 4.170 -0.001 0.000 0.298 310 I C 1.088 177.248 176.117 0.072 0.000 1.137 310 I CA 0.013 61.316 61.300 0.006 0.000 1.314 310 I CB -0.635 37.316 38.000 -0.081 0.000 1.444 310 I HN 0.702 nan 8.210 nan 0.000 0.541 311 G N 5.107 113.932 108.800 0.041 0.000 2.473 311 G HA2 0.638 4.597 3.960 -0.001 0.000 0.321 311 G HA3 0.638 4.597 3.960 -0.001 0.000 0.321 311 G C -1.151 173.650 174.900 -0.166 0.000 1.200 311 G CA -0.400 44.662 45.100 -0.063 0.000 0.963 311 G HN 0.268 nan 8.290 nan 0.000 0.483 312 V N -0.001 119.660 119.914 -0.422 0.000 2.680 312 V HA 0.482 4.601 4.120 -0.001 0.000 0.309 312 V C 0.351 176.223 176.094 -0.370 0.000 1.052 312 V CA -0.801 61.260 62.300 -0.399 0.000 0.908 312 V CB 1.681 33.149 31.823 -0.592 0.000 1.001 312 V HN 1.181 nan 8.190 nan 0.000 0.431 313 C N 3.316 122.472 119.300 -0.240 0.000 2.364 313 C HA 1.003 5.462 4.460 -0.001 0.000 0.356 313 C C 0.159 175.115 174.990 -0.057 0.000 1.201 313 C CA -0.432 58.470 59.018 -0.192 0.000 2.227 313 C CB 0.239 27.877 27.740 -0.169 0.000 2.387 313 C HN 1.267 nan 8.230 nan 0.000 0.546 314 A N 2.760 125.563 122.820 -0.028 0.000 2.549 314 A HA 0.787 5.107 4.320 -0.001 0.000 0.297 314 A C -0.623 176.927 177.584 -0.057 0.000 1.061 314 A CA -0.802 51.261 52.037 0.043 0.000 0.690 314 A CB 0.972 20.082 19.000 0.184 0.000 1.287 314 A HN 0.932 nan 8.150 nan 0.000 0.402 315 R N 0.847 121.227 120.500 -0.200 0.000 2.390 315 R HA 0.434 4.773 4.340 -0.001 0.000 0.291 315 R C -1.066 174.916 176.300 -0.529 0.000 1.070 315 R CA -0.086 55.642 56.100 -0.621 0.000 1.014 315 R CB 0.034 29.619 30.300 -1.193 0.000 1.007 315 R HN 0.782 nan 8.270 nan 0.000 0.466 316 Y N -0.868 119.525 120.300 0.155 0.000 3.305 316 Y HA -0.217 4.332 4.550 -0.002 0.000 0.209 316 Y C -0.013 175.975 175.900 0.147 0.000 1.354 316 Y CA -0.675 57.527 58.100 0.170 0.000 1.392 316 Y CB -2.718 35.849 38.460 0.179 0.000 1.446 316 Y HN 0.515 nan 8.280 nan 0.000 0.553 317 I N 1.340 122.004 120.570 0.157 0.000 2.948 317 I HA -0.039 4.130 4.170 -0.001 0.000 0.290 317 I C 1.635 177.820 176.117 0.113 0.000 1.226 317 I CA 0.853 62.208 61.300 0.091 0.000 1.413 317 I CB -0.018 37.948 38.000 -0.056 0.000 1.352 317 I HN 0.556 nan 8.210 nan 0.000 0.597 318 H N 1.777 120.799 119.070 -0.080 0.000 2.826 318 H HA -0.146 4.410 4.556 -0.001 0.000 0.306 318 H C -0.028 175.107 175.328 -0.321 0.000 1.235 318 H CA 0.260 56.106 56.048 -0.337 0.000 1.150 318 H CB -1.240 28.291 29.762 -0.385 0.000 1.409 318 H HN 0.662 nan 8.280 nan 0.000 0.420 319 S N -1.569 114.180 115.700 0.082 0.000 2.705 319 S HA 0.309 4.778 4.470 -0.001 0.000 0.280 319 S C 0.629 175.414 174.600 0.308 0.000 1.174 319 S CA -0.984 57.416 58.200 0.333 0.000 0.823 319 S CB 1.659 65.086 63.200 0.379 0.000 1.162 319 S HN 0.358 nan 8.310 nan 0.000 0.487 320 H N 0.368 119.630 119.070 0.321 0.000 2.547 320 H HA 0.211 4.766 4.556 -0.002 0.000 0.272 320 H C -0.105 175.332 175.328 0.182 0.000 0.989 320 H CA 0.572 56.749 56.048 0.215 0.000 1.214 320 H CB 0.300 30.137 29.762 0.124 0.000 1.389 320 H HN 0.382 nan 8.280 nan 0.000 0.577 321 Q N 1.209 121.200 119.800 0.317 0.000 3.075 321 Q HA 0.219 4.558 4.340 -0.001 0.000 0.318 321 Q C -0.474 175.734 176.000 0.348 0.000 0.907 321 Q CA -0.154 55.810 55.803 0.269 0.000 0.882 321 Q CB 1.127 29.985 28.738 0.201 0.000 1.386 321 Q HN 0.071 nan 8.270 nan 0.000 0.408 322 T N 1.218 115.971 114.554 0.331 0.000 2.882 322 T HA 0.601 4.950 4.350 -0.001 0.000 0.287 322 T C -0.103 174.781 174.700 0.307 0.000 0.992 322 T CA -0.327 61.988 62.100 0.358 0.000 1.076 322 T CB 1.168 70.252 68.868 0.360 0.000 0.961 322 T HN 0.322 nan 8.240 nan 0.000 0.490 323 L N 4.345 125.685 121.223 0.195 0.000 2.385 323 L HA 0.725 5.064 4.340 -0.001 0.000 0.273 323 L C -1.579 175.298 176.870 0.013 0.000 0.990 323 L CA -0.883 53.946 54.840 -0.018 0.000 0.821 323 L CB 0.995 43.046 42.059 -0.013 0.000 1.279 323 L HN 0.852 nan 8.230 nan 0.000 0.412 324 Y N 2.667 122.856 120.300 -0.185 0.000 2.624 324 Y HA 0.826 5.375 4.550 -0.001 0.000 0.334 324 Y C -0.864 174.924 175.900 -0.186 0.000 1.155 324 Y CA -1.235 56.746 58.100 -0.199 0.000 1.046 324 Y CB 1.085 39.358 38.460 -0.311 0.000 1.316 324 Y HN 0.570 nan 8.280 nan 0.000 0.457 325 A N 2.965 125.821 122.820 0.059 0.000 2.301 325 A HA 0.492 4.811 4.320 -0.001 0.000 0.298 325 A C 0.529 178.178 177.584 0.109 0.000 1.185 325 A CA -0.863 51.188 52.037 0.022 0.000 0.830 325 A CB 0.708 19.730 19.000 0.036 0.000 1.112 325 A HN 1.056 nan 8.150 nan 0.000 0.508 326 M N 0.900 120.531 119.600 0.050 0.000 2.132 326 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 326 M C 1.360 177.786 176.300 0.211 0.000 1.065 326 M CA 1.945 57.317 55.300 0.120 0.000 1.122 326 M CB -0.304 32.319 32.600 0.038 0.000 1.365 326 M HN 1.015 nan 8.290 nan 0.000 0.411 327 D N 0.566 121.047 120.400 0.136 0.000 2.116 327 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 327 D C 1.499 177.901 176.300 0.170 0.000 0.998 327 D CA 1.553 55.632 54.000 0.132 0.000 0.836 327 D CB 0.036 40.879 40.800 0.071 0.000 0.951 327 D HN 0.251 nan 8.370 nan 0.000 0.449 328 D N -0.661 119.842 120.400 0.173 0.000 2.133 328 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 328 D C 1.780 178.237 176.300 0.262 0.000 0.997 328 D CA 0.588 54.691 54.000 0.171 0.000 0.840 328 D CB -0.427 40.461 40.800 0.146 0.000 0.947 328 D HN 0.290 nan 8.370 nan 0.000 0.452 329 F N 1.350 121.458 119.950 0.263 0.000 2.075 329 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 329 F C 2.270 178.213 175.800 0.237 0.000 1.113 329 F CA 1.171 59.391 58.000 0.366 0.000 1.218 329 F CB -0.252 39.033 39.000 0.475 0.000 0.984 329 F HN -0.122 nan 8.300 nan 0.000 0.472 330 L N 0.071 121.552 121.223 0.430 0.000 2.013 330 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 330 L C 2.601 179.534 176.870 0.104 0.000 1.073 330 L CA 1.468 56.460 54.840 0.253 0.000 0.753 330 L CB -0.907 41.283 42.059 0.218 0.000 0.890 330 L HN 0.178 nan 8.230 nan 0.000 0.432 331 E N 0.275 120.534 120.200 0.099 0.000 2.038 331 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 331 E C 2.284 178.917 176.600 0.055 0.000 1.000 331 E CA 1.599 58.033 56.400 0.057 0.000 0.803 331 E CB -0.284 29.439 29.700 0.039 0.000 0.750 331 E HN 0.484 nan 8.360 nan 0.000 0.448 332 A N 1.056 123.904 122.820 0.047 0.000 1.972 332 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 332 A C 2.167 179.734 177.584 -0.028 0.000 1.169 332 A CA 1.883 53.963 52.037 0.071 0.000 0.635 332 A CB -0.429 18.634 19.000 0.105 0.000 0.810 332 A HN 0.162 nan 8.150 nan 0.000 0.446 333 Q N 0.093 119.784 119.800 -0.181 0.000 2.020 333 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 333 Q C 2.087 178.050 176.000 -0.062 0.000 0.982 333 Q CA 2.364 58.037 55.803 -0.216 0.000 0.838 333 Q CB -0.728 27.849 28.738 -0.267 0.000 0.899 333 Q HN 0.518 nan 8.270 nan 0.000 0.423 334 A N -0.322 122.502 122.820 0.008 0.000 1.940 334 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 334 A C 2.149 179.789 177.584 0.093 0.000 1.176 334 A CA 1.475 53.538 52.037 0.043 0.000 0.631 334 A CB -1.100 17.933 19.000 0.056 0.000 0.814 334 A HN 0.605 nan 8.150 nan 0.000 0.446 335 F N -0.276 119.625 119.950 -0.082 0.000 2.146 335 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 335 F C 2.093 177.827 175.800 -0.109 0.000 1.096 335 F CA 1.213 59.153 58.000 -0.099 0.000 1.275 335 F CB -0.011 38.931 39.000 -0.096 0.000 1.008 335 F HN 0.198 nan 8.300 nan 0.000 0.480 336 L N 0.190 121.331 121.223 -0.137 0.000 2.017 336 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 336 L C 2.399 179.159 176.870 -0.182 0.000 1.073 336 L CA 1.596 56.293 54.840 -0.238 0.000 0.745 336 L CB -0.536 41.405 42.059 -0.197 0.000 0.894 336 L HN 0.288 nan 8.230 nan 0.000 0.432 337 Q N -0.619 119.114 119.800 -0.112 0.000 2.002 337 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 337 Q C 2.269 178.226 176.000 -0.072 0.000 0.988 337 Q CA 1.929 57.686 55.803 -0.077 0.000 0.843 337 Q CB -0.322 28.388 28.738 -0.046 0.000 0.908 337 Q HN 0.642 nan 8.270 nan 0.000 0.420 338 A N 0.797 123.578 122.820 -0.065 0.000 1.940 338 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 338 A C 2.100 179.620 177.584 -0.107 0.000 1.176 338 A CA 1.249 53.249 52.037 -0.062 0.000 0.631 338 A CB -0.758 18.225 19.000 -0.028 0.000 0.814 338 A HN 0.295 nan 8.150 nan 0.000 0.446 339 L N -0.268 120.830 121.223 -0.208 0.000 1.994 339 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 339 L C 2.723 179.608 176.870 0.024 0.000 1.071 339 L CA 1.740 56.465 54.840 -0.190 0.000 0.745 339 L CB -0.560 41.268 42.059 -0.385 0.000 0.892 339 L HN 0.470 nan 8.230 nan 0.000 0.431 340 V N -3.049 116.840 119.914 -0.040 0.000 2.667 340 V HA -0.162 3.957 4.120 -0.001 0.000 0.252 340 V C 2.285 178.384 176.094 0.009 0.000 1.065 340 V CA 1.250 63.543 62.300 -0.012 0.000 1.083 340 V CB -0.533 31.262 31.823 -0.047 0.000 0.692 340 V HN 0.340 nan 8.190 nan 0.000 0.468 341 K N 0.655 121.057 120.400 0.002 0.000 2.057 341 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 341 K C 2.272 178.900 176.600 0.045 0.000 1.050 341 K CA 1.806 58.100 56.287 0.012 0.000 0.935 341 K CB -0.204 32.295 32.500 -0.002 0.000 0.715 341 K HN 0.466 nan 8.250 nan 0.000 0.439 342 K N 0.456 120.914 120.400 0.095 0.000 2.426 342 K HA 0.101 4.420 4.320 -0.001 0.000 0.193 342 K C -0.333 176.400 176.600 0.221 0.000 1.028 342 K CA -0.016 56.375 56.287 0.172 0.000 1.047 342 K CB 0.287 32.901 32.500 0.190 0.000 0.821 342 K HN 0.005 nan 8.250 nan 0.000 0.513 343 L N 2.920 124.232 121.223 0.149 0.000 2.325 343 L HA 0.113 4.452 4.340 -0.001 0.000 0.284 343 L C -0.576 176.270 176.870 -0.040 0.000 1.089 343 L CA -0.298 54.526 54.840 -0.025 0.000 0.836 343 L CB 0.383 42.410 42.059 -0.053 0.000 1.184 343 L HN 0.288 nan 8.230 nan 0.000 0.444 344 D N 0.933 121.290 120.400 -0.072 0.000 2.752 344 D HA 0.227 4.867 4.640 -0.001 0.000 0.313 344 D C 0.650 176.907 176.300 -0.071 0.000 1.225 344 D CA -0.887 53.084 54.000 -0.049 0.000 0.976 344 D CB 0.622 41.410 40.800 -0.020 0.000 1.443 344 D HN -0.029 nan 8.370 nan 0.000 0.515 345 R N 0.323 120.794 120.500 -0.048 0.000 2.113 345 R HA -0.123 4.216 4.340 -0.001 0.000 0.244 345 R C 1.709 177.970 176.300 -0.065 0.000 1.142 345 R CA 2.354 58.424 56.100 -0.050 0.000 0.953 345 R CB -1.125 29.156 30.300 -0.031 0.000 0.860 345 R HN 0.422 nan 8.270 nan 0.000 0.438 346 S N -0.715 114.951 115.700 -0.056 0.000 2.359 346 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 346 S C 1.886 176.432 174.600 -0.090 0.000 1.038 346 S CA 2.198 60.362 58.200 -0.060 0.000 1.051 346 S CB -0.661 62.518 63.200 -0.036 0.000 0.944 346 S HN 0.797 nan 8.310 nan 0.000 0.433 347 T N 0.361 114.849 114.554 -0.111 0.000 2.904 347 T HA -0.016 4.334 4.350 -0.001 0.000 0.267 347 T C 1.884 176.396 174.700 -0.314 0.000 1.059 347 T CA 1.200 63.182 62.100 -0.195 0.000 1.137 347 T CB -0.710 68.020 68.868 -0.229 0.000 0.879 347 T HN 0.344 nan 8.240 nan 0.000 0.467 348 V N 0.147 119.902 119.914 -0.265 0.000 2.871 348 V HA 0.031 4.150 4.120 -0.001 0.000 0.256 348 V C 1.880 177.875 176.094 -0.166 0.000 1.082 348 V CA 1.686 63.844 62.300 -0.236 0.000 1.105 348 V CB -0.736 30.981 31.823 -0.176 0.000 0.713 348 V HN 0.155 nan 8.190 nan 0.000 0.473 349 D N 0.383 120.702 120.400 -0.135 0.000 2.123 349 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 349 D C 2.066 178.291 176.300 -0.125 0.000 0.976 349 D CA 1.532 55.464 54.000 -0.113 0.000 0.831 349 D CB -0.196 40.551 40.800 -0.088 0.000 0.974 349 D HN 0.456 nan 8.370 nan 0.000 0.469 350 L N 0.429 121.576 121.223 -0.126 0.000 1.994 350 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 350 L C 2.244 179.062 176.870 -0.086 0.000 1.071 350 L CA 1.075 55.858 54.840 -0.097 0.000 0.745 350 L CB -0.257 41.759 42.059 -0.072 0.000 0.892 350 L HN 0.065 nan 8.230 nan 0.000 0.431 351 I N 0.018 120.506 120.570 -0.136 0.000 2.185 351 I HA -0.357 3.813 4.170 -0.001 0.000 0.246 351 I C 1.560 177.555 176.117 -0.204 0.000 1.088 351 I CA 1.585 62.807 61.300 -0.128 0.000 1.347 351 I CB -0.201 37.695 38.000 -0.173 0.000 1.041 351 I HN 0.207 nan 8.210 nan 0.000 0.415 352 K N -0.218 120.006 120.400 -0.294 0.000 2.577 352 K HA 0.038 4.357 4.320 -0.001 0.000 0.210 352 K C -0.041 176.077 176.600 -0.802 0.000 1.048 352 K CA -0.181 55.719 56.287 -0.645 0.000 1.188 352 K CB -0.236 32.068 32.500 -0.327 0.000 0.910 352 K HN 0.156 nan 8.250 nan 0.000 0.483 353 H N 0.905 119.641 119.070 -0.557 0.000 3.232 353 H HA 0.036 4.591 4.556 -0.001 0.000 0.254 353 H C -0.877 174.273 175.328 -0.298 0.000 1.213 353 H CA -0.028 55.817 56.048 -0.338 0.000 1.503 353 H CB -0.328 29.341 29.762 -0.155 0.000 1.563 353 H HN -0.006 nan 8.280 nan 0.000 0.490 354 Y N 0.000 120.207 120.300 -0.154 0.000 2.660 354 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 354 Y CA 0.000 57.987 58.100 -0.188 0.000 1.940 354 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758