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 1z6o_1_X DATA FIRST_RESID 1 DATA SEQUENCE TQCNVNPVQI PKDWITMHRS cRNSMRQQIQ MEVGASLQYL AMGAHFSKDV DATA SEQUENCE VNRPGFAQLF FDAASEEREH AMKLIEYLLM RGELTNDVSS LLQVRPPTRS DATA SEQUENCE SWKGGVEALE HALSMESDVT KSIRNVIKAc EDDSEFNDYH LVDYLTGDFL DATA SEQUENCE EEQYKGQRDL AGKASTLKKL MDRHEALGEF IFDKKLLGID V 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 Q N 1.125 120.926 119.800 0.002 0.000 2.472 2 Q HA 0.394 4.735 4.340 0.001 0.000 0.227 2 Q C 0.401 176.403 176.000 0.002 0.000 1.156 2 Q CA -0.237 55.568 55.803 0.002 0.000 0.924 2 Q CB -0.619 28.120 28.738 0.002 0.000 1.354 2 Q HN 0.786 nan 8.270 nan 0.000 0.525 3 C N 3.508 122.810 119.300 0.003 0.000 2.618 3 C HA 0.222 4.683 4.460 0.001 0.000 0.264 3 C C 0.597 175.589 174.990 0.004 0.000 1.334 3 C CA -0.223 58.797 59.018 0.003 0.000 1.731 3 C CB -1.262 26.480 27.740 0.003 0.000 1.852 3 C HN 0.845 nan 8.230 nan 0.000 0.566 4 N N 0.408 119.110 118.700 0.004 0.000 2.509 4 N HA 0.474 5.214 4.740 0.001 0.000 0.280 4 N C -0.977 174.536 175.510 0.004 0.000 1.306 4 N CA -0.334 52.719 53.050 0.004 0.000 0.782 4 N CB 1.825 40.315 38.487 0.005 0.000 1.493 4 N HN 0.072 nan 8.380 nan 0.000 0.498 5 V N -0.903 119.013 119.914 0.005 0.000 2.546 5 V HA 0.376 4.496 4.120 0.001 0.000 0.284 5 V C 0.299 176.396 176.094 0.005 0.000 1.050 5 V CA -0.988 61.315 62.300 0.004 0.000 0.981 5 V CB 0.356 32.182 31.823 0.005 0.000 0.990 5 V HN 0.562 nan 8.190 nan 0.000 0.474 6 N N 5.864 124.567 118.700 0.004 0.000 2.411 6 N HA 0.149 4.890 4.740 0.001 0.000 0.265 6 N C -1.931 173.583 175.510 0.006 0.000 1.266 6 N CA -0.301 52.751 53.050 0.004 0.000 0.889 6 N CB 0.458 38.947 38.487 0.004 0.000 1.069 6 N HN 0.717 nan 8.380 nan 0.000 0.476 7 P HA 0.012 nan 4.420 nan 0.000 0.268 7 P C -0.158 177.148 177.300 0.010 0.000 1.208 7 P CA -0.188 62.917 63.100 0.009 0.000 0.777 7 P CB 0.696 32.401 31.700 0.008 0.000 0.875 8 V N -1.281 118.641 119.914 0.013 0.000 3.019 8 V HA 0.601 4.721 4.120 0.001 0.000 0.317 8 V C -0.594 175.513 176.094 0.021 0.000 1.094 8 V CA -0.838 61.471 62.300 0.015 0.000 1.000 8 V CB 2.008 33.840 31.823 0.014 0.000 1.060 8 V HN 0.413 nan 8.190 nan 0.000 0.443 9 Q N 2.317 122.131 119.800 0.023 0.000 2.353 9 Q HA 0.704 5.045 4.340 0.001 0.000 0.268 9 Q C -0.645 175.380 176.000 0.043 0.000 1.045 9 Q CA -0.278 55.544 55.803 0.032 0.000 0.811 9 Q CB 2.614 31.366 28.738 0.023 0.000 1.305 9 Q HN 1.006 nan 8.270 nan 0.000 0.447 10 I N -1.887 118.724 120.570 0.068 0.000 3.170 10 I HA 0.731 4.902 4.170 0.001 0.000 0.312 10 I C -2.266 173.924 176.117 0.122 0.000 1.085 10 I CA -2.804 58.545 61.300 0.082 0.000 0.999 10 I CB 1.306 39.357 38.000 0.085 0.000 1.233 10 I HN 0.232 nan 8.210 nan 0.000 0.467 11 P HA 0.152 nan 4.420 nan 0.000 0.265 11 P C -0.732 176.748 177.300 0.301 0.000 1.187 11 P CA -0.028 63.173 63.100 0.170 0.000 0.766 11 P CB 0.377 32.168 31.700 0.152 0.000 0.820 12 K N 1.059 121.552 120.400 0.155 0.000 2.438 12 K HA 0.063 4.384 4.320 0.001 0.000 0.206 12 K C 0.457 176.964 176.600 -0.156 0.000 1.081 12 K CA -0.086 56.173 56.287 -0.046 0.000 1.053 12 K CB 0.448 32.879 32.500 -0.115 0.000 0.908 12 K HN 0.294 nan 8.250 nan 0.000 0.556 13 D N 1.303 121.728 120.400 0.043 0.000 2.221 13 D HA -0.190 4.451 4.640 0.001 0.000 0.204 13 D C 1.558 177.877 176.300 0.032 0.000 0.982 13 D CA 0.872 54.887 54.000 0.025 0.000 0.857 13 D CB -0.020 40.831 40.800 0.085 0.000 0.934 13 D HN 0.475 nan 8.370 nan 0.000 0.475 14 W N 0.920 122.215 121.300 -0.009 0.000 2.525 14 W HA 0.063 4.724 4.660 0.001 0.000 0.259 14 W C 0.232 176.740 176.519 -0.018 0.000 1.253 14 W CA -0.134 57.207 57.345 -0.006 0.000 1.262 14 W CB -0.879 28.573 29.460 -0.014 0.000 1.122 14 W HN -0.114 nan 8.180 nan 0.000 0.607 15 I N 3.562 123.666 120.570 -0.777 0.000 2.294 15 I HA 0.035 4.205 4.170 0.001 0.000 0.295 15 I C 1.214 177.091 176.117 -0.400 0.000 1.098 15 I CA 0.462 61.299 61.300 -0.772 0.000 1.277 15 I CB 0.811 38.257 38.000 -0.924 0.000 1.434 15 I HN -0.098 nan 8.210 nan 0.000 0.498 16 T N 1.634 116.020 114.554 -0.281 0.000 3.043 16 T HA 0.322 4.672 4.350 0.001 0.000 0.272 16 T C 0.644 175.060 174.700 -0.473 0.000 0.990 16 T CA -0.362 61.532 62.100 -0.344 0.000 0.897 16 T CB 0.201 68.928 68.868 -0.234 0.000 1.111 16 T HN 0.289 nan 8.240 nan 0.000 0.529 17 M N 2.586 122.039 119.600 -0.244 0.000 2.249 17 M HA 0.225 4.706 4.480 0.001 0.000 0.340 17 M C 0.020 176.241 176.300 -0.133 0.000 1.166 17 M CA 0.298 55.527 55.300 -0.118 0.000 1.115 17 M CB 0.213 32.813 32.600 -0.001 0.000 1.606 17 M HN 0.229 nan 8.290 nan 0.000 0.448 18 H N 0.333 119.274 119.070 -0.215 0.000 2.508 18 H HA 0.271 4.827 4.556 0.001 0.000 0.344 18 H C 0.648 175.935 175.328 -0.070 0.000 1.192 18 H CA -0.392 55.567 56.048 -0.148 0.000 1.290 18 H CB 0.920 30.629 29.762 -0.088 0.000 1.571 18 H HN 0.557 nan 8.280 nan 0.000 0.555 19 R N 0.499 120.998 120.500 -0.001 0.000 2.083 19 R HA -0.199 4.142 4.340 0.001 0.000 0.237 19 R C 2.134 178.446 176.300 0.020 0.000 1.137 19 R CA 2.021 58.114 56.100 -0.010 0.000 0.951 19 R CB -0.269 30.012 30.300 -0.032 0.000 0.851 19 R HN 0.536 nan 8.270 nan 0.000 0.434 20 S N -0.466 115.261 115.700 0.045 0.000 2.356 20 S HA -0.203 4.268 4.470 0.001 0.000 0.223 20 S C 2.219 176.837 174.600 0.030 0.000 1.032 20 S CA 1.396 59.616 58.200 0.033 0.000 1.005 20 S CB -0.678 62.544 63.200 0.037 0.000 0.867 20 S HN 0.646 nan 8.310 nan 0.000 0.449 21 c N 1.583 120.213 118.600 0.050 0.000 2.432 21 c HA 0.075 4.646 4.570 0.001 0.000 0.277 21 c C 2.857 176.965 174.090 0.030 0.000 1.249 21 c CA 1.472 57.826 56.329 0.042 0.000 1.725 21 c CB -1.499 41.059 42.510 0.080 0.000 2.028 21 c HN 0.746 nan 8.230 nan 0.000 0.477 22 R N 0.497 121.018 120.500 0.034 0.000 2.081 22 R HA -0.110 4.231 4.340 0.001 0.000 0.235 22 R C 1.975 178.281 176.300 0.011 0.000 1.131 22 R CA 2.080 58.194 56.100 0.023 0.000 0.960 22 R CB -0.369 29.935 30.300 0.006 0.000 0.856 22 R HN 0.573 nan 8.270 nan 0.000 0.436 23 N N -0.030 118.673 118.700 0.006 0.000 2.188 23 N HA -0.091 4.650 4.740 0.001 0.000 0.184 23 N C 1.689 177.199 175.510 -0.001 0.000 1.018 23 N CA 1.473 54.524 53.050 0.002 0.000 0.858 23 N CB -0.233 38.254 38.487 0.000 0.000 0.989 23 N HN 0.120 nan 8.380 nan 0.000 0.426 24 S N 0.631 116.329 115.700 -0.004 0.000 2.383 24 S HA 0.025 4.496 4.470 0.001 0.000 0.227 24 S C 1.912 176.497 174.600 -0.025 0.000 1.026 24 S CA 0.721 58.912 58.200 -0.014 0.000 0.981 24 S CB -0.016 63.172 63.200 -0.019 0.000 0.818 24 S HN 0.263 nan 8.310 nan 0.000 0.472 25 M N 1.154 120.740 119.600 -0.024 0.000 2.132 25 M HA -0.004 4.476 4.480 0.001 0.000 0.263 25 M C 2.106 178.399 176.300 -0.011 0.000 1.065 25 M CA 1.337 56.617 55.300 -0.035 0.000 1.122 25 M CB -0.993 31.600 32.600 -0.013 0.000 1.365 25 M HN 0.255 nan 8.290 nan 0.000 0.411 26 R N -0.233 120.269 120.500 0.004 0.000 2.096 26 R HA -0.188 4.153 4.340 0.001 0.000 0.235 26 R C 2.224 178.530 176.300 0.011 0.000 1.127 26 R CA 1.482 57.590 56.100 0.013 0.000 0.968 26 R CB -0.404 29.904 30.300 0.012 0.000 0.861 26 R HN 0.504 nan 8.270 nan 0.000 0.440 27 Q N 0.532 120.334 119.800 0.003 0.000 2.119 27 Q HA -0.233 4.107 4.340 0.001 0.000 0.201 27 Q C 2.095 178.099 176.000 0.006 0.000 0.972 27 Q CA 1.469 57.275 55.803 0.005 0.000 0.847 27 Q CB 0.136 28.874 28.738 -0.000 0.000 0.903 27 Q HN 0.123 nan 8.270 nan 0.000 0.433 28 Q N 0.581 120.376 119.800 -0.008 0.000 2.124 28 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 28 Q C 1.732 177.745 176.000 0.021 0.000 0.977 28 Q CA 1.543 57.339 55.803 -0.011 0.000 0.850 28 Q CB -0.194 28.506 28.738 -0.065 0.000 0.901 28 Q HN 0.547 nan 8.270 nan 0.000 0.429 29 I N 0.092 120.677 120.570 0.026 0.000 2.208 29 I HA -0.302 3.868 4.170 0.001 0.000 0.245 29 I C 2.335 178.490 176.117 0.062 0.000 1.097 29 I CA 1.477 62.812 61.300 0.058 0.000 1.363 29 I CB -0.258 37.776 38.000 0.057 0.000 1.051 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 Q N 0.941 120.768 119.800 0.045 0.000 2.119 30 Q HA -0.228 4.113 4.340 0.001 0.000 0.201 30 Q C 2.181 178.208 176.000 0.046 0.000 0.972 30 Q CA 1.776 57.604 55.803 0.043 0.000 0.847 30 Q CB -0.329 28.427 28.738 0.030 0.000 0.903 30 Q HN 0.476 nan 8.270 nan 0.000 0.433 31 M N -0.404 119.222 119.600 0.043 0.000 2.117 31 M HA -0.171 4.310 4.480 0.001 0.000 0.262 31 M C 1.346 177.686 176.300 0.067 0.000 1.065 31 M CA 1.641 56.967 55.300 0.044 0.000 1.114 31 M CB -0.001 32.620 32.600 0.036 0.000 1.361 31 M HN 0.146 nan 8.290 nan 0.000 0.408 32 E N -0.220 120.039 120.200 0.098 0.000 2.077 32 E HA -0.155 4.196 4.350 0.001 0.000 0.193 32 E C 2.116 178.785 176.600 0.114 0.000 0.989 32 E CA 1.412 57.898 56.400 0.143 0.000 0.800 32 E CB -0.634 29.190 29.700 0.205 0.000 0.746 32 E HN 0.425 nan 8.360 nan 0.000 0.452 33 V N 1.144 121.114 119.914 0.093 0.000 2.343 33 V HA -0.189 3.932 4.120 0.001 0.000 0.247 33 V C 2.435 178.568 176.094 0.066 0.000 1.051 33 V CA 2.004 64.352 62.300 0.080 0.000 1.036 33 V CB -1.074 30.790 31.823 0.069 0.000 0.654 33 V HN 0.340 nan 8.190 nan 0.000 0.451 34 G N -0.429 108.402 108.800 0.051 0.000 2.440 34 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 34 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 34 G C 1.756 176.662 174.900 0.011 0.000 1.154 34 G CA 1.071 46.190 45.100 0.032 0.000 0.767 34 G HN 0.612 nan 8.290 nan 0.000 0.552 35 A N 1.269 124.096 122.820 0.012 0.000 1.930 35 A HA -0.016 4.304 4.320 0.001 0.000 0.217 35 A C 2.756 180.355 177.584 0.026 0.000 1.175 35 A CA 2.505 54.512 52.037 -0.050 0.000 0.627 35 A CB -0.773 18.237 19.000 0.017 0.000 0.815 35 A HN 0.770 nan 8.150 nan 0.000 0.443 36 S N 0.270 116.041 115.700 0.119 0.000 2.382 36 S HA -0.129 4.342 4.470 0.001 0.000 0.228 36 S C 1.880 176.571 174.600 0.151 0.000 1.027 36 S CA 1.543 59.848 58.200 0.176 0.000 0.991 36 S CB -0.783 62.493 63.200 0.126 0.000 0.823 36 S HN 0.467 nan 8.310 nan 0.000 0.469 37 L N 0.605 121.884 121.223 0.094 0.000 2.093 37 L HA -0.038 4.303 4.340 0.001 0.000 0.208 37 L C 3.102 180.017 176.870 0.075 0.000 1.085 37 L CA 1.483 56.378 54.840 0.090 0.000 0.755 37 L CB -0.677 41.422 42.059 0.068 0.000 0.904 37 L HN 0.372 nan 8.230 nan 0.000 0.435 38 Q N -0.142 119.658 119.800 0.001 0.000 2.119 38 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 38 Q C 2.043 177.983 176.000 -0.101 0.000 0.972 38 Q CA 1.748 57.517 55.803 -0.057 0.000 0.847 38 Q CB -0.365 28.262 28.738 -0.184 0.000 0.903 38 Q HN 0.509 nan 8.270 nan 0.000 0.433 39 Y N -0.488 119.776 120.300 -0.060 0.000 2.293 39 Y HA -0.132 4.419 4.550 0.001 0.000 0.291 39 Y C 1.924 177.802 175.900 -0.036 0.000 1.137 39 Y CA 0.644 58.682 58.100 -0.102 0.000 1.202 39 Y CB 0.123 38.578 38.460 -0.008 0.000 0.990 39 Y HN 0.095 nan 8.280 nan 0.000 0.537 40 L N -0.789 120.570 121.223 0.227 0.000 2.083 40 L HA -0.273 4.068 4.340 0.001 0.000 0.209 40 L C 2.674 179.652 176.870 0.181 0.000 1.083 40 L CA 1.097 56.095 54.840 0.263 0.000 0.752 40 L CB -0.667 41.553 42.059 0.268 0.000 0.899 40 L HN 0.248 nan 8.230 nan 0.000 0.433 41 A N -0.522 122.392 122.820 0.157 0.000 1.969 41 A HA -0.200 4.120 4.320 0.001 0.000 0.218 41 A C 2.272 179.966 177.584 0.183 0.000 1.169 41 A CA 1.439 53.602 52.037 0.209 0.000 0.635 41 A CB -0.356 18.808 19.000 0.275 0.000 0.810 41 A HN 0.342 nan 8.150 nan 0.000 0.445 42 M N -0.777 118.760 119.600 -0.105 0.000 2.132 42 M HA -0.067 4.414 4.480 0.001 0.000 0.263 42 M C 2.356 178.630 176.300 -0.043 0.000 1.065 42 M CA 1.369 56.392 55.300 -0.462 0.000 1.122 42 M CB -0.610 31.346 32.600 -1.073 0.000 1.365 42 M HN 0.504 nan 8.290 nan 0.000 0.411 43 G N 0.180 108.843 108.800 -0.229 0.000 2.440 43 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 43 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 43 G C 1.626 176.247 174.900 -0.465 0.000 1.154 43 G CA 1.063 45.662 45.100 -0.835 0.000 0.767 43 G HN 0.532 nan 8.290 nan 0.000 0.552 44 A N 0.437 123.210 122.820 -0.078 0.000 1.902 44 A HA -0.113 4.208 4.320 0.001 0.000 0.217 44 A C 2.083 179.749 177.584 0.137 0.000 1.181 44 A CA 2.129 54.280 52.037 0.191 0.000 0.623 44 A CB -0.810 18.330 19.000 0.232 0.000 0.818 44 A HN 0.577 nan 8.150 nan 0.000 0.443 45 H N -1.435 117.656 119.070 0.035 0.000 2.321 45 H HA -0.110 4.446 4.556 0.001 0.000 0.300 45 H C 1.450 176.659 175.328 -0.199 0.000 1.087 45 H CA 2.177 58.179 56.048 -0.076 0.000 1.319 45 H CB -0.375 29.347 29.762 -0.067 0.000 1.379 45 H HN 0.457 nan 8.280 nan 0.000 0.501 46 F N -0.319 119.682 119.950 0.085 0.000 2.699 46 F HA 0.008 4.536 4.527 0.001 0.000 0.298 46 F C 2.352 178.176 175.800 0.041 0.000 1.154 46 F CA 0.662 58.691 58.000 0.048 0.000 1.457 46 F CB 0.152 39.265 39.000 0.188 0.000 1.106 46 F HN 0.131 nan 8.300 nan 0.000 0.585 47 S N -0.910 114.886 115.700 0.159 0.000 2.496 47 S HA 0.007 4.477 4.470 0.001 0.000 0.224 47 S C 0.790 175.445 174.600 0.092 0.000 0.996 47 S CA 0.002 58.307 58.200 0.175 0.000 0.927 47 S CB -0.141 63.218 63.200 0.265 0.000 0.774 47 S HN 0.182 nan 8.310 nan 0.000 0.524 48 K N 2.384 122.784 120.400 -0.000 0.000 2.485 48 K HA -0.021 4.299 4.320 0.001 0.000 0.277 48 K C 0.749 177.349 176.600 0.000 0.000 0.990 48 K CA 0.285 56.557 56.287 -0.026 0.000 0.994 48 K CB 0.376 32.805 32.500 -0.118 0.000 0.906 48 K HN 0.194 nan 8.250 nan 0.000 0.488 49 D N 1.778 122.189 120.400 0.017 0.000 2.182 49 D HA -0.165 4.475 4.640 0.001 0.000 0.201 49 D C 1.388 177.703 176.300 0.026 0.000 0.986 49 D CA 1.455 55.474 54.000 0.032 0.000 0.847 49 D CB -0.443 40.375 40.800 0.031 0.000 0.942 49 D HN 0.338 nan 8.370 nan 0.000 0.467 50 V N -2.174 117.740 119.914 0.001 0.000 3.461 50 V HA 0.087 4.208 4.120 0.001 0.000 0.267 50 V C 1.871 177.963 176.094 -0.004 0.000 1.186 50 V CA 0.369 62.670 62.300 0.002 0.000 1.154 50 V CB -0.091 31.728 31.823 -0.008 0.000 0.802 50 V HN 0.146 nan 8.190 nan 0.000 0.474 51 V N -0.171 119.725 119.914 -0.030 0.000 2.743 51 V HA 0.263 4.384 4.120 0.001 0.000 0.237 51 V C 1.277 177.429 176.094 0.097 0.000 1.113 51 V CA 0.897 63.185 62.300 -0.020 0.000 1.141 51 V CB -0.808 30.873 31.823 -0.237 0.000 0.873 51 V HN 0.712 nan 8.190 nan 0.000 0.486 52 N N 1.517 120.275 118.700 0.098 0.000 2.696 52 N HA -0.189 4.552 4.740 0.001 0.000 0.256 52 N C -0.301 175.331 175.510 0.205 0.000 1.031 52 N CA 0.277 53.415 53.050 0.146 0.000 0.730 52 N CB -0.444 38.122 38.487 0.133 0.000 0.894 52 N HN 0.257 nan 8.380 nan 0.000 0.544 53 R N 1.046 121.709 120.500 0.272 0.000 2.587 53 R HA 0.265 4.606 4.340 0.001 0.000 0.283 53 R C -1.726 174.724 176.300 0.251 0.000 1.472 53 R CA -1.509 54.775 56.100 0.308 0.000 1.578 53 R CB 0.909 31.489 30.300 0.467 0.000 1.130 53 R HN 0.309 nan 8.270 nan 0.000 0.602 54 P HA -0.140 nan 4.420 nan 0.000 0.219 54 P C 1.241 178.553 177.300 0.020 0.000 1.146 54 P CA 1.156 64.314 63.100 0.098 0.000 0.808 54 P CB 0.413 32.149 31.700 0.059 0.000 0.779 55 G N -0.561 108.204 108.800 -0.059 0.000 2.404 55 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 55 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 55 G C 1.368 176.070 174.900 -0.330 0.000 1.174 55 G CA 0.277 45.242 45.100 -0.225 0.000 0.780 55 G HN 0.151 nan 8.290 nan 0.000 0.537 56 F N 1.719 121.501 119.950 -0.281 0.000 2.186 56 F HA 0.067 4.594 4.527 0.001 0.000 0.299 56 F C 3.064 178.643 175.800 -0.368 0.000 1.090 56 F CA 0.926 58.609 58.000 -0.528 0.000 1.307 56 F CB -0.153 38.337 39.000 -0.851 0.000 1.019 56 F HN 0.235 nan 8.300 nan 0.000 0.489 57 A N -0.407 122.479 122.820 0.110 0.000 1.883 57 A HA -0.296 4.024 4.320 0.001 0.000 0.217 57 A C 2.168 179.750 177.584 -0.004 0.000 1.186 57 A CA 1.982 54.075 52.037 0.094 0.000 0.624 57 A CB -0.998 18.126 19.000 0.207 0.000 0.822 57 A HN 0.465 nan 8.150 nan 0.000 0.444 58 Q N -0.946 118.877 119.800 0.039 0.000 2.084 58 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 58 Q C 2.024 177.969 176.000 -0.091 0.000 0.978 58 Q CA 1.614 57.454 55.803 0.060 0.000 0.844 58 Q CB -0.238 28.493 28.738 -0.012 0.000 0.898 58 Q HN 0.555 nan 8.270 nan 0.000 0.426 59 L N 0.111 121.149 121.223 -0.308 0.000 2.012 59 L HA -0.172 4.169 4.340 0.001 0.000 0.210 59 L C 1.805 178.405 176.870 -0.449 0.000 1.073 59 L CA 1.829 56.376 54.840 -0.488 0.000 0.748 59 L CB -0.525 41.034 42.059 -0.834 0.000 0.891 59 L HN 0.209 nan 8.230 nan 0.000 0.431 60 F N -1.564 118.275 119.950 -0.187 0.000 2.293 60 F HA -0.004 4.524 4.527 0.001 0.000 0.297 60 F C 2.128 177.828 175.800 -0.167 0.000 1.089 60 F CA 0.760 58.623 58.000 -0.228 0.000 1.377 60 F CB -0.990 37.914 39.000 -0.159 0.000 1.051 60 F HN 0.005 nan 8.300 nan 0.000 0.511 61 F N 0.610 120.625 119.950 0.108 0.000 2.186 61 F HA -0.192 4.336 4.527 0.001 0.000 0.299 61 F C 2.132 177.916 175.800 -0.026 0.000 1.090 61 F CA 0.730 58.766 58.000 0.061 0.000 1.307 61 F CB -0.269 38.762 39.000 0.052 0.000 1.019 61 F HN -0.106 nan 8.300 nan 0.000 0.489 62 D N 0.398 120.855 120.400 0.095 0.000 2.117 62 D HA -0.162 4.478 4.640 0.001 0.000 0.197 62 D C 2.280 178.511 176.300 -0.115 0.000 0.987 62 D CA 1.356 55.340 54.000 -0.028 0.000 0.829 62 D CB -0.558 40.188 40.800 -0.091 0.000 0.961 62 D HN 0.230 nan 8.370 nan 0.000 0.460 63 A N 0.951 123.631 122.820 -0.234 0.000 1.933 63 A HA -0.038 4.282 4.320 0.001 0.000 0.218 63 A C 2.301 179.698 177.584 -0.312 0.000 1.175 63 A CA 2.119 53.868 52.037 -0.480 0.000 0.628 63 A CB -0.662 17.667 19.000 -1.119 0.000 0.814 63 A HN 0.232 nan 8.150 nan 0.000 0.444 64 A N -0.553 122.225 122.820 -0.069 0.000 1.877 64 A HA -0.082 4.239 4.320 0.001 0.000 0.216 64 A C 2.443 180.064 177.584 0.061 0.000 1.186 64 A CA 2.092 54.212 52.037 0.139 0.000 0.620 64 A CB -0.882 18.268 19.000 0.251 0.000 0.822 64 A HN 0.446 nan 8.150 nan 0.000 0.443 65 S N -0.736 114.980 115.700 0.027 0.000 2.383 65 S HA -0.131 4.340 4.470 0.001 0.000 0.227 65 S C 1.947 176.507 174.600 -0.066 0.000 1.026 65 S CA 1.500 59.699 58.200 -0.002 0.000 0.981 65 S CB -0.210 62.989 63.200 -0.002 0.000 0.818 65 S HN 0.692 nan 8.310 nan 0.000 0.472 66 E N 1.496 121.613 120.200 -0.137 0.000 2.072 66 E HA -0.125 4.226 4.350 0.001 0.000 0.191 66 E C 1.927 178.241 176.600 -0.476 0.000 0.985 66 E CA 1.075 57.313 56.400 -0.268 0.000 0.801 66 E CB -0.087 29.441 29.700 -0.287 0.000 0.750 66 E HN 0.248 nan 8.360 nan 0.000 0.452 67 E N 0.180 120.198 120.200 -0.304 0.000 2.106 67 E HA -0.185 4.165 4.350 0.001 0.000 0.192 67 E C 2.111 178.686 176.600 -0.041 0.000 0.984 67 E CA 0.863 57.143 56.400 -0.199 0.000 0.806 67 E CB -0.297 29.452 29.700 0.081 0.000 0.750 67 E HN 0.287 nan 8.360 nan 0.000 0.458 68 R N 0.995 121.490 120.500 -0.007 0.000 2.081 68 R HA -0.133 4.208 4.340 0.001 0.000 0.235 68 R C 1.897 178.233 176.300 0.060 0.000 1.131 68 R CA 1.213 57.340 56.100 0.046 0.000 0.960 68 R CB 0.124 30.451 30.300 0.044 0.000 0.856 68 R HN -0.018 nan 8.270 nan 0.000 0.436 69 E N 0.064 120.271 120.200 0.013 0.000 2.110 69 E HA -0.190 4.160 4.350 0.001 0.000 0.193 69 E C 1.885 178.601 176.600 0.193 0.000 0.988 69 E CA 1.362 57.803 56.400 0.069 0.000 0.804 69 E CB -0.355 29.362 29.700 0.027 0.000 0.745 69 E HN 0.675 nan 8.360 nan 0.000 0.458 70 H N 0.334 119.465 119.070 0.100 0.000 2.353 70 H HA -0.048 4.509 4.556 0.001 0.000 0.300 70 H C 2.111 177.613 175.328 0.289 0.000 1.090 70 H CA 0.815 56.976 56.048 0.189 0.000 1.327 70 H CB 0.117 29.994 29.762 0.192 0.000 1.383 70 H HN 0.182 nan 8.280 nan 0.000 0.508 71 A N 1.153 124.165 122.820 0.320 0.000 1.902 71 A HA -0.212 4.109 4.320 0.001 0.000 0.217 71 A C 2.382 180.092 177.584 0.211 0.000 1.181 71 A CA 1.638 53.812 52.037 0.228 0.000 0.623 71 A CB -0.631 18.462 19.000 0.156 0.000 0.818 71 A HN 0.295 nan 8.150 nan 0.000 0.443 72 M N -0.772 118.944 119.600 0.194 0.000 2.159 72 M HA -0.173 4.308 4.480 0.001 0.000 0.263 72 M C 2.095 178.527 176.300 0.220 0.000 1.063 72 M CA 1.722 57.124 55.300 0.171 0.000 1.110 72 M CB -0.323 32.358 32.600 0.135 0.000 1.374 72 M HN 0.327 nan 8.290 nan 0.000 0.411 73 K N 0.426 121.008 120.400 0.303 0.000 2.097 73 K HA -0.085 4.236 4.320 0.001 0.000 0.206 73 K C 1.855 178.716 176.600 0.435 0.000 1.049 73 K CA 1.117 57.643 56.287 0.399 0.000 0.933 73 K CB -0.235 32.577 32.500 0.520 0.000 0.717 73 K HN 0.332 nan 8.250 nan 0.000 0.442 74 L N 0.663 122.108 121.223 0.369 0.000 2.056 74 L HA -0.152 4.188 4.340 0.001 0.000 0.207 74 L C 2.313 179.314 176.870 0.218 0.000 1.078 74 L CA 1.015 55.992 54.840 0.228 0.000 0.749 74 L CB -0.376 41.724 42.059 0.069 0.000 0.901 74 L HN 0.154 nan 8.230 nan 0.000 0.433 75 I N -0.461 120.219 120.570 0.184 0.000 2.226 75 I HA -0.244 3.926 4.170 0.001 0.000 0.245 75 I C 2.592 178.795 176.117 0.144 0.000 1.100 75 I CA 1.088 62.473 61.300 0.141 0.000 1.374 75 I CB -0.293 37.776 38.000 0.115 0.000 1.057 75 I HN 0.264 nan 8.210 nan 0.000 0.413 76 E N 0.104 120.401 120.200 0.162 0.000 2.110 76 E HA -0.264 4.086 4.350 0.001 0.000 0.193 76 E C 1.997 178.656 176.600 0.098 0.000 0.988 76 E CA 1.391 57.865 56.400 0.123 0.000 0.804 76 E CB -0.396 29.384 29.700 0.133 0.000 0.745 76 E HN 0.566 nan 8.360 nan 0.000 0.458 77 Y N 1.408 121.751 120.300 0.072 0.000 2.145 77 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 77 Y C 2.287 178.213 175.900 0.043 0.000 1.145 77 Y CA 1.372 59.485 58.100 0.023 0.000 1.148 77 Y CB -0.249 38.228 38.460 0.029 0.000 0.981 77 Y HN -0.070 nan 8.280 nan 0.000 0.507 78 L N -0.499 120.853 121.223 0.215 0.000 2.042 78 L HA -0.276 4.065 4.340 0.001 0.000 0.210 78 L C 2.396 179.282 176.870 0.027 0.000 1.076 78 L CA 1.359 56.277 54.840 0.130 0.000 0.749 78 L CB -0.734 41.397 42.059 0.119 0.000 0.893 78 L HN 0.315 nan 8.230 nan 0.000 0.432 79 L N -0.877 120.365 121.223 0.032 0.000 2.046 79 L HA -0.255 4.085 4.340 0.001 0.000 0.208 79 L C 2.680 179.564 176.870 0.023 0.000 1.077 79 L CA 1.330 56.188 54.840 0.030 0.000 0.747 79 L CB -0.399 41.684 42.059 0.040 0.000 0.896 79 L HN 0.360 nan 8.230 nan 0.000 0.432 80 M N -0.663 118.908 119.600 -0.049 0.000 2.213 80 M HA -0.169 4.311 4.480 0.001 0.000 0.263 80 M C 1.936 178.243 176.300 0.012 0.000 1.062 80 M CA 1.573 56.833 55.300 -0.067 0.000 1.105 80 M CB -0.038 32.429 32.600 -0.221 0.000 1.385 80 M HN 0.090 nan 8.290 nan 0.000 0.417 81 R N 0.390 120.841 120.500 -0.081 0.000 2.313 81 R HA 0.140 4.481 4.340 0.001 0.000 0.199 81 R C 1.216 177.458 176.300 -0.096 0.000 0.958 81 R CA 0.898 56.981 56.100 -0.030 0.000 1.047 81 R CB -0.474 29.787 30.300 -0.066 0.000 0.955 81 R HN 0.731 nan 8.270 nan 0.000 0.481 82 G N 0.840 109.628 108.800 -0.019 0.000 2.159 82 G HA2 -0.199 3.762 3.960 0.001 0.000 0.227 82 G HA3 -0.199 3.762 3.960 0.001 0.000 0.227 82 G C 0.053 174.854 174.900 -0.165 0.000 0.986 82 G CA -0.143 44.838 45.100 -0.200 0.000 0.651 82 G HN 0.231 nan 8.290 nan 0.000 0.523 83 E N -0.438 119.711 120.200 -0.086 0.000 2.561 83 E HA 0.652 5.003 4.350 0.001 0.000 0.254 83 E C 1.662 178.251 176.600 -0.019 0.000 1.213 83 E CA -0.525 55.837 56.400 -0.062 0.000 0.995 83 E CB 0.183 29.863 29.700 -0.033 0.000 1.233 83 E HN 0.625 nan 8.360 nan 0.000 0.556 84 L N 0.167 121.382 121.223 -0.014 0.000 3.717 84 L HA -0.243 4.097 4.340 0.001 0.000 0.411 84 L C 1.156 178.028 176.870 0.003 0.000 1.233 84 L CA 0.693 55.535 54.840 0.002 0.000 0.917 84 L CB -2.240 39.832 42.059 0.021 0.000 1.902 84 L HN 0.640 nan 8.230 nan 0.000 0.894 85 T N -3.676 110.873 114.554 -0.009 0.000 3.088 85 T HA 0.088 4.439 4.350 0.001 0.000 0.259 85 T C 0.799 175.497 174.700 -0.004 0.000 1.122 85 T CA 0.760 62.858 62.100 -0.003 0.000 1.095 85 T CB 0.093 68.954 68.868 -0.011 0.000 0.930 85 T HN 0.709 nan 8.240 nan 0.000 0.508 86 N N -0.623 118.072 118.700 -0.008 0.000 3.106 86 N HA 0.162 4.902 4.740 0.001 0.000 0.253 86 N C -1.726 173.781 175.510 -0.005 0.000 1.506 86 N CA -0.416 52.630 53.050 -0.006 0.000 0.876 86 N CB 0.640 39.120 38.487 -0.012 0.000 1.452 86 N HN -0.071 nan 8.380 nan 0.000 0.542 87 D N -0.635 119.763 120.400 -0.003 0.000 2.800 87 D HA -0.098 4.543 4.640 0.001 0.000 0.232 87 D C 0.863 177.167 176.300 0.007 0.000 1.137 87 D CA 0.515 54.514 54.000 -0.001 0.000 0.718 87 D CB -1.394 39.402 40.800 -0.006 0.000 1.084 87 D HN 0.368 nan 8.370 nan 0.000 0.432 88 V N -0.461 119.459 119.914 0.010 0.000 2.575 88 V HA -0.119 4.002 4.120 0.001 0.000 0.242 88 V C 2.324 178.429 176.094 0.019 0.000 1.045 88 V CA 1.575 63.885 62.300 0.017 0.000 1.065 88 V CB -0.046 31.788 31.823 0.019 0.000 0.717 88 V HN 0.227 nan 8.190 nan 0.000 0.467 89 S N 1.424 117.133 115.700 0.015 0.000 2.383 89 S HA -0.180 4.290 4.470 0.001 0.000 0.229 89 S C 2.031 176.641 174.600 0.016 0.000 1.030 89 S CA 1.776 59.986 58.200 0.016 0.000 1.002 89 S CB -0.332 62.876 63.200 0.013 0.000 0.829 89 S HN 0.783 nan 8.310 nan 0.000 0.467 90 S N 1.006 116.714 115.700 0.014 0.000 2.603 90 S HA 0.234 4.705 4.470 0.001 0.000 0.220 90 S C 1.493 176.103 174.600 0.016 0.000 0.967 90 S CA -0.016 58.192 58.200 0.013 0.000 0.920 90 S CB -0.413 62.792 63.200 0.008 0.000 0.773 90 S HN 0.363 nan 8.310 nan 0.000 0.529 91 L N -0.010 121.225 121.223 0.021 0.000 2.083 91 L HA 0.182 4.523 4.340 0.001 0.000 0.209 91 L C 0.462 177.350 176.870 0.029 0.000 1.083 91 L CA 1.126 55.981 54.840 0.026 0.000 0.752 91 L CB -0.093 41.986 42.059 0.032 0.000 0.899 91 L HN 0.371 nan 8.230 nan 0.000 0.433 92 L N -1.506 119.735 121.223 0.030 0.000 2.393 92 L HA 0.468 4.809 4.340 0.001 0.000 0.260 92 L C -0.979 175.908 176.870 0.029 0.000 1.002 92 L CA -0.719 54.141 54.840 0.033 0.000 0.818 92 L CB 2.004 44.087 42.059 0.040 0.000 1.369 92 L HN -0.202 nan 8.230 nan 0.000 0.412 93 Q N 1.175 120.993 119.800 0.029 0.000 2.271 93 Q HA 0.476 4.817 4.340 0.001 0.000 0.268 93 Q C -1.773 174.245 176.000 0.030 0.000 1.021 93 Q CA -0.395 55.424 55.803 0.026 0.000 0.802 93 Q CB 2.416 31.167 28.738 0.021 0.000 1.282 93 Q HN 0.355 nan 8.270 nan 0.000 0.431 94 V N 5.249 125.181 119.914 0.031 0.000 2.432 94 V HA 0.635 4.755 4.120 0.001 0.000 0.275 94 V C -0.104 176.009 176.094 0.031 0.000 1.043 94 V CA -0.209 62.112 62.300 0.035 0.000 0.925 94 V CB 1.143 32.988 31.823 0.038 0.000 0.985 94 V HN 0.710 nan 8.190 nan 0.000 0.466 95 R N 4.029 124.548 120.500 0.032 0.000 2.808 95 R HA 0.553 4.894 4.340 0.001 0.000 0.272 95 R C -2.828 173.490 176.300 0.031 0.000 0.995 95 R CA -1.875 54.241 56.100 0.027 0.000 0.917 95 R CB 1.653 31.965 30.300 0.021 0.000 1.217 95 R HN 0.424 nan 8.270 nan 0.000 0.471 96 P HA 0.061 nan 4.420 nan 0.000 0.266 96 P C -2.270 175.049 177.300 0.030 0.000 1.195 96 P CA -0.743 62.376 63.100 0.032 0.000 0.768 96 P CB 0.053 31.766 31.700 0.022 0.000 0.838 97 P HA 0.054 nan 4.420 nan 0.000 0.274 97 P C 0.444 177.759 177.300 0.025 0.000 1.237 97 P CA -0.084 63.043 63.100 0.044 0.000 0.793 97 P CB 0.646 32.390 31.700 0.073 0.000 0.977 98 T N -0.163 114.404 114.554 0.022 0.000 2.821 98 T HA -0.091 4.260 4.350 0.001 0.000 0.267 98 T C 1.093 175.761 174.700 -0.054 0.000 1.046 98 T CA 1.221 63.315 62.100 -0.010 0.000 1.139 98 T CB -0.143 68.723 68.868 -0.003 0.000 0.871 98 T HN 0.403 nan 8.240 nan 0.000 0.454 99 R N 0.702 121.183 120.500 -0.032 0.000 2.637 99 R HA 0.413 4.754 4.340 0.001 0.000 0.291 99 R C 0.318 176.464 176.300 -0.256 0.000 0.963 99 R CA -0.113 55.863 56.100 -0.207 0.000 0.901 99 R CB 1.178 31.343 30.300 -0.224 0.000 1.160 99 R HN 0.154 nan 8.270 nan 0.000 0.457 100 S N 0.057 115.462 115.700 -0.492 0.000 2.787 100 S HA 0.182 4.653 4.470 0.001 0.000 0.255 100 S C -0.139 174.132 174.600 -0.548 0.000 1.051 100 S CA -0.367 57.639 58.200 -0.323 0.000 1.124 100 S CB 0.756 63.891 63.200 -0.109 0.000 1.104 100 S HN 0.343 nan 8.310 nan 0.000 0.623 101 S N 0.276 115.296 115.700 -1.134 0.000 2.546 101 S HA 0.738 5.209 4.470 0.001 0.000 0.274 101 S C -2.194 171.560 174.600 -1.409 0.000 1.121 101 S CA -0.552 57.060 58.200 -0.979 0.000 0.887 101 S CB 1.129 64.066 63.200 -0.438 0.000 1.094 101 S HN 0.476 nan 8.310 nan 0.000 0.474 102 W N 2.779 123.601 121.300 -0.797 0.000 3.032 102 W HA 0.374 5.035 4.660 0.001 0.000 0.335 102 W C 0.653 177.013 176.519 -0.266 0.000 1.154 102 W CA -0.804 56.286 57.345 -0.425 0.000 1.204 102 W CB 2.023 31.291 29.460 -0.320 0.000 1.416 102 W HN 0.743 nan 8.180 nan 0.000 0.521 103 K N 1.018 121.446 120.400 0.047 0.000 2.097 103 K HA 0.059 4.380 4.320 0.001 0.000 0.206 103 K C 1.085 177.766 176.600 0.135 0.000 1.049 103 K CA 1.268 57.593 56.287 0.063 0.000 0.933 103 K CB 0.243 32.764 32.500 0.035 0.000 0.717 103 K HN 0.518 nan 8.250 nan 0.000 0.442 104 G N -1.912 107.002 108.800 0.191 0.000 2.554 104 G HA2 0.316 4.276 3.960 0.001 0.000 0.306 104 G HA3 0.316 4.276 3.960 0.001 0.000 0.306 104 G C 0.424 175.433 174.900 0.181 0.000 1.320 104 G CA -0.303 44.917 45.100 0.200 0.000 0.800 104 G HN 0.022 nan 8.290 nan 0.000 0.481 105 G N -0.716 108.001 108.800 -0.139 0.000 2.442 105 G HA2 -0.040 3.921 3.960 0.001 0.000 0.219 105 G HA3 -0.040 3.921 3.960 0.001 0.000 0.219 105 G C 1.694 176.480 174.900 -0.190 0.000 1.141 105 G CA 2.001 46.685 45.100 -0.693 0.000 0.763 105 G HN 0.725 nan 8.290 nan 0.000 0.554 106 V N 0.674 120.547 119.914 -0.068 0.000 2.295 106 V HA -0.195 3.925 4.120 0.001 0.000 0.246 106 V C 2.701 178.840 176.094 0.075 0.000 1.049 106 V CA 2.203 64.506 62.300 0.004 0.000 1.024 106 V CB -0.487 31.334 31.823 -0.003 0.000 0.648 106 V HN 0.457 nan 8.190 nan 0.000 0.447 107 E N 0.011 120.279 120.200 0.113 0.000 2.118 107 E HA -0.224 4.126 4.350 0.001 0.000 0.195 107 E C 2.317 179.070 176.600 0.254 0.000 0.992 107 E CA 1.383 57.897 56.400 0.190 0.000 0.804 107 E CB -0.271 29.566 29.700 0.228 0.000 0.741 107 E HN 0.613 nan 8.360 nan 0.000 0.458 108 A N 1.085 124.003 122.820 0.163 0.000 1.898 108 A HA -0.124 4.197 4.320 0.001 0.000 0.216 108 A C 2.194 179.788 177.584 0.017 0.000 1.181 108 A CA 0.868 52.808 52.037 -0.160 0.000 0.620 108 A CB -0.543 18.319 19.000 -0.230 0.000 0.819 108 A HN 0.118 nan 8.150 nan 0.000 0.442 109 L N -0.649 120.689 121.223 0.193 0.000 2.083 109 L HA -0.196 4.145 4.340 0.001 0.000 0.209 109 L C 2.575 179.551 176.870 0.176 0.000 1.083 109 L CA 1.569 56.563 54.840 0.255 0.000 0.752 109 L CB -0.535 41.664 42.059 0.233 0.000 0.899 109 L HN 0.470 nan 8.230 nan 0.000 0.433 110 E N -1.127 119.164 120.200 0.151 0.000 2.106 110 E HA -0.248 4.102 4.350 0.001 0.000 0.192 110 E C 1.986 178.697 176.600 0.185 0.000 0.984 110 E CA 0.984 57.468 56.400 0.141 0.000 0.806 110 E CB -0.153 29.615 29.700 0.114 0.000 0.750 110 E HN 0.593 nan 8.360 nan 0.000 0.458 111 H N 0.143 119.260 119.070 0.078 0.000 2.357 111 H HA -0.042 4.515 4.556 0.001 0.000 0.301 111 H C 2.125 177.465 175.328 0.019 0.000 1.082 111 H CA 0.961 57.052 56.048 0.072 0.000 1.342 111 H CB 0.177 30.038 29.762 0.166 0.000 1.389 111 H HN 0.166 nan 8.280 nan 0.000 0.511 112 A N 1.206 124.026 122.820 0.001 0.000 1.908 112 A HA -0.171 4.150 4.320 0.001 0.000 0.218 112 A C 2.365 180.008 177.584 0.100 0.000 1.181 112 A CA 1.464 53.506 52.037 0.008 0.000 0.627 112 A CB -0.798 18.363 19.000 0.269 0.000 0.818 112 A HN 0.476 nan 8.150 nan 0.000 0.445 113 L N -0.059 121.241 121.223 0.127 0.000 2.042 113 L HA -0.117 4.223 4.340 0.001 0.000 0.210 113 L C 2.588 179.512 176.870 0.091 0.000 1.076 113 L CA 2.678 57.584 54.840 0.110 0.000 0.749 113 L CB -0.828 41.295 42.059 0.106 0.000 0.893 113 L HN 0.362 nan 8.230 nan 0.000 0.432 114 S N -1.170 114.594 115.700 0.106 0.000 2.383 114 S HA -0.200 4.270 4.470 0.001 0.000 0.227 114 S C 2.008 176.655 174.600 0.078 0.000 1.026 114 S CA 1.546 59.806 58.200 0.099 0.000 0.981 114 S CB -0.232 63.047 63.200 0.132 0.000 0.818 114 S HN 0.528 nan 8.310 nan 0.000 0.472 115 M N 0.816 120.450 119.600 0.057 0.000 2.117 115 M HA -0.051 4.429 4.480 0.001 0.000 0.262 115 M C 2.284 178.592 176.300 0.013 0.000 1.065 115 M CA 1.349 56.643 55.300 -0.011 0.000 1.114 115 M CB -0.374 32.114 32.600 -0.187 0.000 1.361 115 M HN 0.217 nan 8.290 nan 0.000 0.408 116 E N -0.078 120.149 120.200 0.045 0.000 2.077 116 E HA -0.152 4.199 4.350 0.001 0.000 0.193 116 E C 2.155 178.765 176.600 0.016 0.000 0.989 116 E CA 1.339 57.772 56.400 0.056 0.000 0.800 116 E CB -0.575 29.174 29.700 0.082 0.000 0.746 116 E HN 0.392 nan 8.360 nan 0.000 0.452 117 S N 0.899 116.613 115.700 0.023 0.000 2.370 117 S HA -0.168 4.303 4.470 0.001 0.000 0.226 117 S C 1.458 176.061 174.600 0.006 0.000 1.033 117 S CA 1.473 59.680 58.200 0.012 0.000 1.011 117 S CB -0.080 63.142 63.200 0.036 0.000 0.852 117 S HN 0.100 nan 8.310 nan 0.000 0.457 118 D N 0.607 121.017 120.400 0.017 0.000 2.117 118 D HA -0.042 4.598 4.640 0.001 0.000 0.198 118 D C 2.076 178.380 176.300 0.006 0.000 0.982 118 D CA 0.994 55.002 54.000 0.014 0.000 0.828 118 D CB -0.543 40.269 40.800 0.020 0.000 0.967 118 D HN 0.305 nan 8.370 nan 0.000 0.464 119 V N 0.948 120.867 119.914 0.009 0.000 2.427 119 V HA -0.210 3.910 4.120 0.001 0.000 0.248 119 V C 2.449 178.532 176.094 -0.018 0.000 1.051 119 V CA 1.794 64.102 62.300 0.014 0.000 1.048 119 V CB -0.693 31.160 31.823 0.050 0.000 0.666 119 V HN 0.225 nan 8.190 nan 0.000 0.456 120 T N -0.443 114.077 114.554 -0.057 0.000 2.746 120 T HA -0.257 4.093 4.350 0.001 0.000 0.267 120 T C 1.957 176.617 174.700 -0.068 0.000 1.039 120 T CA 1.892 63.917 62.100 -0.125 0.000 1.142 120 T CB -0.198 68.531 68.868 -0.232 0.000 0.866 120 T HN 0.451 nan 8.240 nan 0.000 0.444 121 K N 0.708 121.089 120.400 -0.031 0.000 2.057 121 K HA -0.084 4.236 4.320 0.001 0.000 0.207 121 K C 2.675 179.269 176.600 -0.010 0.000 1.049 121 K CA 1.436 57.718 56.287 -0.007 0.000 0.931 121 K CB -0.284 32.219 32.500 0.005 0.000 0.714 121 K HN 0.218 nan 8.250 nan 0.000 0.440 122 S N 0.524 116.216 115.700 -0.013 0.000 2.368 122 S HA -0.091 4.379 4.470 0.001 0.000 0.224 122 S C 1.901 176.482 174.600 -0.031 0.000 1.029 122 S CA 1.111 59.302 58.200 -0.015 0.000 0.988 122 S CB -0.236 62.959 63.200 -0.008 0.000 0.838 122 S HN 0.353 nan 8.310 nan 0.000 0.462 123 I N 1.007 121.552 120.570 -0.041 0.000 2.226 123 I HA -0.156 4.015 4.170 0.001 0.000 0.245 123 I C 2.785 178.870 176.117 -0.052 0.000 1.100 123 I CA 1.173 62.433 61.300 -0.066 0.000 1.374 123 I CB -0.283 37.680 38.000 -0.062 0.000 1.057 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 R N 0.531 121.015 120.500 -0.027 0.000 2.120 124 R HA -0.132 4.209 4.340 0.001 0.000 0.234 124 R C 2.001 178.293 176.300 -0.012 0.000 1.123 124 R CA 1.236 57.332 56.100 -0.006 0.000 0.975 124 R CB -0.353 29.959 30.300 0.020 0.000 0.866 124 R HN 0.406 nan 8.270 nan 0.000 0.446 125 N N 0.072 118.762 118.700 -0.016 0.000 2.270 125 N HA -0.087 4.653 4.740 0.001 0.000 0.181 125 N C 1.757 177.252 175.510 -0.025 0.000 1.016 125 N CA 0.875 53.916 53.050 -0.015 0.000 0.870 125 N CB 0.011 38.491 38.487 -0.011 0.000 0.979 125 N HN 0.025 nan 8.380 nan 0.000 0.431 126 V N 1.607 121.496 119.914 -0.042 0.000 2.358 126 V HA -0.136 3.985 4.120 0.001 0.000 0.246 126 V C 2.287 178.348 176.094 -0.054 0.000 1.047 126 V CA 1.022 63.288 62.300 -0.055 0.000 1.035 126 V CB -0.330 31.436 31.823 -0.094 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 I N -0.248 120.289 120.570 -0.055 0.000 2.163 127 I HA -0.291 3.879 4.170 0.001 0.000 0.243 127 I C 2.594 178.692 176.117 -0.031 0.000 1.085 127 I CA 1.748 63.021 61.300 -0.045 0.000 1.347 127 I CB -0.397 37.584 38.000 -0.031 0.000 1.044 127 I HN 0.285 nan 8.210 nan 0.000 0.408 128 K N 0.760 121.147 120.400 -0.022 0.000 2.032 128 K HA -0.177 4.144 4.320 0.001 0.000 0.209 128 K C 2.267 178.855 176.600 -0.020 0.000 1.048 128 K CA 1.626 57.902 56.287 -0.017 0.000 0.927 128 K CB -0.346 32.148 32.500 -0.010 0.000 0.712 128 K HN 0.325 nan 8.250 nan 0.000 0.441 129 A N 1.057 123.867 122.820 -0.017 0.000 1.902 129 A HA -0.186 4.135 4.320 0.001 0.000 0.217 129 A C 2.395 179.974 177.584 -0.008 0.000 1.181 129 A CA 1.567 53.598 52.037 -0.010 0.000 0.623 129 A CB -0.905 18.091 19.000 -0.006 0.000 0.818 129 A HN 0.435 nan 8.150 nan 0.000 0.443 130 c N -1.223 117.368 118.600 -0.016 0.000 2.467 130 c HA 0.043 4.613 4.570 0.001 0.000 0.279 130 c C 2.570 176.629 174.090 -0.052 0.000 1.347 130 c CA 1.043 57.367 56.329 -0.009 0.000 1.748 130 c CB -0.914 41.588 42.510 -0.013 0.000 1.977 130 c HN 0.803 nan 8.230 nan 0.000 0.501 131 E N 0.725 120.884 120.200 -0.067 0.000 2.140 131 E HA -0.108 4.242 4.350 0.001 0.000 0.191 131 E C 0.850 177.384 176.600 -0.110 0.000 0.973 131 E CA 0.845 57.178 56.400 -0.111 0.000 0.829 131 E CB 0.025 29.685 29.700 -0.067 0.000 0.781 131 E HN 0.496 nan 8.360 nan 0.000 0.466 132 D N 1.280 121.642 120.400 -0.063 0.000 2.328 132 D HA -0.038 4.603 4.640 0.001 0.000 0.221 132 D C -0.252 176.022 176.300 -0.043 0.000 1.072 132 D CA 0.165 54.135 54.000 -0.050 0.000 0.850 132 D CB -0.081 40.702 40.800 -0.028 0.000 0.922 132 D HN 0.161 nan 8.370 nan 0.000 0.516 133 D N 1.160 121.533 120.400 -0.044 0.000 2.434 133 D HA -0.063 4.578 4.640 0.001 0.000 0.252 133 D C 1.426 177.701 176.300 -0.043 0.000 1.185 133 D CA 0.146 54.132 54.000 -0.023 0.000 0.886 133 D CB 1.042 41.840 40.800 -0.004 0.000 1.148 133 D HN -0.021 nan 8.370 nan 0.000 0.483 134 S N 3.132 118.821 115.700 -0.019 0.000 2.440 134 S HA -0.199 4.271 4.470 0.001 0.000 0.238 134 S C 1.282 175.870 174.600 -0.020 0.000 1.010 134 S CA 0.969 59.157 58.200 -0.019 0.000 0.972 134 S CB -0.116 63.084 63.200 -0.001 0.000 0.774 134 S HN 0.653 nan 8.310 nan 0.000 0.501 135 E N -0.576 119.615 120.200 -0.015 0.000 2.400 135 E HA 0.317 4.667 4.350 0.001 0.000 0.195 135 E C -0.549 176.011 176.600 -0.067 0.000 1.012 135 E CA 0.138 56.534 56.400 -0.007 0.000 0.875 135 E CB 0.270 30.015 29.700 0.076 0.000 0.859 135 E HN 0.590 nan 8.360 nan 0.000 0.498 136 F N 1.200 120.918 119.950 -0.387 0.000 2.881 136 F HA 0.226 4.754 4.527 0.001 0.000 0.348 136 F C -1.519 174.067 175.800 -0.355 0.000 1.240 136 F CA -1.121 56.605 58.000 -0.457 0.000 1.130 136 F CB 1.179 39.607 39.000 -0.953 0.000 1.417 136 F HN -0.290 nan 8.300 nan 0.000 0.585 137 N N 4.550 122.816 118.700 -0.725 0.000 2.406 137 N HA 0.078 4.818 4.740 0.001 0.000 0.251 137 N C -0.870 174.023 175.510 -1.028 0.000 1.069 137 N CA 0.091 52.691 53.050 -0.750 0.000 0.947 137 N CB 0.736 38.688 38.487 -0.892 0.000 1.111 137 N HN 0.613 nan 8.380 nan 0.000 0.497 138 D N 4.280 124.396 120.400 -0.472 0.000 2.551 138 D HA 0.006 4.646 4.640 0.001 0.000 0.223 138 D C 0.763 176.984 176.300 -0.131 0.000 1.144 138 D CA -0.188 53.697 54.000 -0.192 0.000 1.025 138 D CB -0.041 40.869 40.800 0.184 0.000 1.085 138 D HN 0.538 nan 8.370 nan 0.000 0.506 139 Y N 0.752 121.021 120.300 -0.052 0.000 2.114 139 Y HA -0.272 4.278 4.550 0.001 0.000 0.282 139 Y C 2.591 178.544 175.900 0.088 0.000 1.165 139 Y CA 1.336 59.440 58.100 0.006 0.000 1.148 139 Y CB -0.328 38.129 38.460 -0.005 0.000 0.972 139 Y HN 0.564 nan 8.280 nan 0.000 0.504 140 H N -0.043 119.177 119.070 0.251 0.000 2.357 140 H HA -0.164 4.393 4.556 0.001 0.000 0.301 140 H C 2.181 177.645 175.328 0.227 0.000 1.082 140 H CA 1.733 57.926 56.048 0.242 0.000 1.342 140 H CB -0.222 29.700 29.762 0.267 0.000 1.389 140 H HN 0.362 nan 8.280 nan 0.000 0.511 141 L N 0.889 122.222 121.223 0.184 0.000 2.056 141 L HA -0.107 4.233 4.340 0.001 0.000 0.207 141 L C 2.538 179.351 176.870 -0.095 0.000 1.078 141 L CA 1.078 55.861 54.840 -0.095 0.000 0.749 141 L CB -0.912 41.086 42.059 -0.101 0.000 0.901 141 L HN 0.063 nan 8.230 nan 0.000 0.433 142 V N 0.129 120.029 119.914 -0.024 0.000 2.332 142 V HA -0.342 3.779 4.120 0.001 0.000 0.248 142 V C 2.363 178.450 176.094 -0.013 0.000 1.055 142 V CA 2.114 64.399 62.300 -0.025 0.000 1.038 142 V CB -0.779 31.043 31.823 -0.001 0.000 0.651 142 V HN 0.612 nan 8.190 nan 0.000 0.450 143 D N -1.385 119.020 120.400 0.009 0.000 2.117 143 D HA -0.256 4.384 4.640 0.001 0.000 0.197 143 D C 2.045 178.354 176.300 0.015 0.000 0.987 143 D CA 1.364 55.372 54.000 0.014 0.000 0.829 143 D CB -0.203 40.609 40.800 0.021 0.000 0.961 143 D HN 0.502 nan 8.370 nan 0.000 0.460 144 Y N 0.826 121.014 120.300 -0.187 0.000 2.145 144 Y HA -0.081 4.469 4.550 0.001 0.000 0.286 144 Y C 1.888 177.773 175.900 -0.026 0.000 1.145 144 Y CA 1.432 59.454 58.100 -0.131 0.000 1.148 144 Y CB -0.438 37.883 38.460 -0.232 0.000 0.981 144 Y HN 0.044 nan 8.280 nan 0.000 0.507 145 L N -1.081 120.046 121.223 -0.160 0.000 2.093 145 L HA -0.215 4.125 4.340 0.001 0.000 0.208 145 L C 2.259 179.087 176.870 -0.069 0.000 1.085 145 L CA 1.748 56.465 54.840 -0.205 0.000 0.755 145 L CB -0.826 41.101 42.059 -0.220 0.000 0.904 145 L HN 0.200 nan 8.230 nan 0.000 0.435 146 T N -0.664 113.867 114.554 -0.039 0.000 2.770 146 T HA -0.069 4.282 4.350 0.001 0.000 0.263 146 T C 1.780 176.488 174.700 0.014 0.000 1.039 146 T CA 1.319 63.424 62.100 0.008 0.000 1.142 146 T CB -0.392 68.488 68.868 0.020 0.000 0.868 146 T HN 0.509 nan 8.240 nan 0.000 0.435 147 G N 0.441 109.239 108.800 -0.003 0.000 2.464 147 G HA2 -0.047 3.914 3.960 0.001 0.000 0.217 147 G HA3 -0.047 3.914 3.960 0.001 0.000 0.217 147 G C 0.976 175.854 174.900 -0.036 0.000 1.138 147 G CA 0.640 45.741 45.100 0.001 0.000 0.793 147 G HN 0.424 nan 8.290 nan 0.000 0.539 148 D N -0.777 119.558 120.400 -0.108 0.000 2.735 148 D HA 0.154 4.795 4.640 0.001 0.000 0.267 148 D C 1.888 178.015 176.300 -0.288 0.000 1.081 148 D CA -0.035 53.838 54.000 -0.212 0.000 0.980 148 D CB 0.022 40.596 40.800 -0.375 0.000 1.129 148 D HN 0.142 nan 8.370 nan 0.000 0.459 149 F N 0.938 120.665 119.950 -0.371 0.000 2.084 149 F HA -0.001 4.527 4.527 0.001 0.000 0.296 149 F C 2.130 177.791 175.800 -0.232 0.000 1.111 149 F CA 0.874 58.673 58.000 -0.335 0.000 1.224 149 F CB -0.481 38.310 39.000 -0.349 0.000 0.991 149 F HN -0.062 nan 8.300 nan 0.000 0.471 150 L N -0.361 120.868 121.223 0.010 0.000 2.141 150 L HA -0.193 4.147 4.340 0.001 0.000 0.209 150 L C 2.432 179.328 176.870 0.044 0.000 1.094 150 L CA 1.377 56.209 54.840 -0.013 0.000 0.763 150 L CB -0.601 41.531 42.059 0.120 0.000 0.908 150 L HN 0.131 nan 8.230 nan 0.000 0.437 151 E N 0.919 121.144 120.200 0.042 0.000 2.058 151 E HA -0.294 4.057 4.350 0.001 0.000 0.194 151 E C 1.956 178.559 176.600 0.005 0.000 0.997 151 E CA 1.709 58.142 56.400 0.055 0.000 0.801 151 E CB -0.011 29.687 29.700 -0.003 0.000 0.746 151 E HN 0.266 nan 8.360 nan 0.000 0.450 152 E N -0.378 119.764 120.200 -0.096 0.000 2.110 152 E HA -0.173 4.178 4.350 0.001 0.000 0.193 152 E C 2.029 178.583 176.600 -0.078 0.000 0.988 152 E CA 1.223 57.557 56.400 -0.109 0.000 0.804 152 E CB -0.110 29.452 29.700 -0.229 0.000 0.745 152 E HN 0.242 nan 8.360 nan 0.000 0.458 153 Q N -0.715 119.004 119.800 -0.134 0.000 2.050 153 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 153 Q C 2.190 178.083 176.000 -0.178 0.000 0.980 153 Q CA 1.562 57.254 55.803 -0.185 0.000 0.840 153 Q CB -0.642 27.893 28.738 -0.338 0.000 0.898 153 Q HN 0.528 nan 8.270 nan 0.000 0.424 154 Y N 0.960 121.260 120.300 0.000 0.000 2.242 154 Y HA -0.158 4.393 4.550 0.001 0.000 0.291 154 Y C 2.434 178.336 175.900 0.004 0.000 1.137 154 Y CA 1.044 59.147 58.100 0.005 0.000 1.181 154 Y CB 0.036 38.496 38.460 -0.001 0.000 0.989 154 Y HN 0.085 nan 8.280 nan 0.000 0.527 155 K N -0.355 120.123 120.400 0.130 0.000 2.057 155 K HA -0.119 4.202 4.320 0.001 0.000 0.206 155 K C 2.431 179.059 176.600 0.046 0.000 1.050 155 K CA 1.141 57.470 56.287 0.070 0.000 0.935 155 K CB -0.616 31.905 32.500 0.034 0.000 0.715 155 K HN 0.399 nan 8.250 nan 0.000 0.439 156 G N 1.233 110.051 108.800 0.030 0.000 2.418 156 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 156 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 156 G C 1.342 176.269 174.900 0.045 0.000 1.158 156 G CA 0.527 45.642 45.100 0.026 0.000 0.771 156 G HN 0.306 nan 8.290 nan 0.000 0.545 157 Q N -0.449 119.381 119.800 0.050 0.000 2.050 157 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 157 Q C 2.667 178.713 176.000 0.075 0.000 0.980 157 Q CA 1.379 57.222 55.803 0.066 0.000 0.840 157 Q CB -0.143 28.637 28.738 0.070 0.000 0.898 157 Q HN 0.321 nan 8.270 nan 0.000 0.424 158 R N 1.282 121.830 120.500 0.080 0.000 2.096 158 R HA -0.172 4.168 4.340 0.001 0.000 0.235 158 R C 1.485 177.817 176.300 0.052 0.000 1.127 158 R CA 2.098 58.239 56.100 0.068 0.000 0.968 158 R CB -0.599 29.740 30.300 0.064 0.000 0.861 158 R HN 0.279 nan 8.270 nan 0.000 0.440 159 D N -0.577 119.848 120.400 0.041 0.000 2.097 159 D HA -0.125 4.516 4.640 0.001 0.000 0.195 159 D C 1.873 178.200 176.300 0.044 0.000 0.989 159 D CA 1.541 55.556 54.000 0.026 0.000 0.827 159 D CB -0.033 40.767 40.800 0.001 0.000 0.966 159 D HN 0.302 nan 8.370 nan 0.000 0.456 160 L N 0.038 121.296 121.223 0.058 0.000 2.046 160 L HA -0.098 4.242 4.340 0.001 0.000 0.208 160 L C 2.601 179.526 176.870 0.092 0.000 1.077 160 L CA 1.100 55.992 54.840 0.087 0.000 0.747 160 L CB -0.521 41.604 42.059 0.110 0.000 0.896 160 L HN 0.098 nan 8.230 nan 0.000 0.432 161 A N 0.276 123.143 122.820 0.079 0.000 1.902 161 A HA -0.127 4.193 4.320 0.001 0.000 0.217 161 A C 2.404 180.029 177.584 0.068 0.000 1.181 161 A CA 1.754 53.834 52.037 0.072 0.000 0.623 161 A CB -1.241 17.799 19.000 0.066 0.000 0.818 161 A HN 0.440 nan 8.150 nan 0.000 0.443 162 G N -0.392 108.449 108.800 0.067 0.000 2.418 162 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 162 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 162 G C 1.684 176.644 174.900 0.101 0.000 1.158 162 G CA 1.091 46.232 45.100 0.069 0.000 0.771 162 G HN 0.566 nan 8.290 nan 0.000 0.545 163 K N 0.531 121.009 120.400 0.131 0.000 2.057 163 K HA 0.014 4.334 4.320 0.001 0.000 0.207 163 K C 2.958 179.613 176.600 0.091 0.000 1.049 163 K CA 1.060 57.489 56.287 0.237 0.000 0.931 163 K CB -0.237 32.429 32.500 0.277 0.000 0.714 163 K HN 0.265 nan 8.250 nan 0.000 0.440 164 A N 0.996 123.857 122.820 0.069 0.000 1.902 164 A HA -0.170 4.151 4.320 0.001 0.000 0.217 164 A C 2.236 179.818 177.584 -0.002 0.000 1.181 164 A CA 1.942 53.992 52.037 0.022 0.000 0.623 164 A CB -0.590 18.445 19.000 0.059 0.000 0.818 164 A HN 0.185 nan 8.150 nan 0.000 0.443 165 S N -0.482 115.234 115.700 0.027 0.000 2.356 165 S HA -0.138 4.332 4.470 0.001 0.000 0.223 165 S C 2.089 176.699 174.600 0.016 0.000 1.032 165 S CA 1.839 60.054 58.200 0.024 0.000 1.005 165 S CB -0.609 62.613 63.200 0.038 0.000 0.867 165 S HN 0.699 nan 8.310 nan 0.000 0.449 166 T N 2.453 117.028 114.554 0.036 0.000 2.684 166 T HA -0.062 4.289 4.350 0.001 0.000 0.267 166 T C 1.769 176.452 174.700 -0.029 0.000 1.036 166 T CA 1.222 63.357 62.100 0.057 0.000 1.148 166 T CB -0.417 68.562 68.868 0.185 0.000 0.863 166 T HN 0.165 nan 8.240 nan 0.000 0.436 167 L N 1.040 122.130 121.223 -0.221 0.000 2.109 167 L HA 0.162 4.502 4.340 0.001 0.000 0.207 167 L C 2.290 179.076 176.870 -0.140 0.000 1.086 167 L CA 1.765 56.388 54.840 -0.362 0.000 0.760 167 L CB -0.494 41.108 42.059 -0.763 0.000 0.910 167 L HN 0.059 nan 8.230 nan 0.000 0.437 168 K N -0.463 119.886 120.400 -0.086 0.000 2.147 168 K HA -0.197 4.124 4.320 0.001 0.000 0.205 168 K C 2.012 178.612 176.600 0.001 0.000 1.049 168 K CA 1.359 57.628 56.287 -0.029 0.000 0.936 168 K CB 0.015 32.509 32.500 -0.009 0.000 0.722 168 K HN 0.293 nan 8.250 nan 0.000 0.446 169 K N 0.283 120.689 120.400 0.010 0.000 2.280 169 K HA -0.091 4.230 4.320 0.001 0.000 0.202 169 K C 1.648 178.287 176.600 0.065 0.000 1.047 169 K CA 0.927 57.236 56.287 0.036 0.000 0.942 169 K CB 0.039 32.563 32.500 0.041 0.000 0.739 169 K HN 0.208 nan 8.250 nan 0.000 0.457 170 L N 0.152 121.415 121.223 0.066 0.000 2.509 170 L HA 0.032 4.373 4.340 0.001 0.000 0.222 170 L C 1.918 178.860 176.870 0.120 0.000 1.123 170 L CA -0.039 54.881 54.840 0.133 0.000 0.856 170 L CB -0.196 41.932 42.059 0.115 0.000 0.985 170 L HN 0.170 nan 8.230 nan 0.000 0.456 171 M N 0.167 119.801 119.600 0.055 0.000 2.319 171 M HA -0.128 4.353 4.480 0.001 0.000 0.265 171 M C 1.938 178.240 176.300 0.005 0.000 1.068 171 M CA 1.290 56.609 55.300 0.032 0.000 1.118 171 M CB -0.843 31.767 32.600 0.016 0.000 1.395 171 M HN 0.400 nan 8.290 nan 0.000 0.435 172 D N -0.171 120.228 120.400 -0.002 0.000 2.178 172 D HA -0.194 4.447 4.640 0.001 0.000 0.202 172 D C 1.562 177.804 176.300 -0.097 0.000 0.974 172 D CA 1.073 55.054 54.000 -0.032 0.000 0.841 172 D CB -0.170 40.620 40.800 -0.017 0.000 0.953 172 D HN 0.395 nan 8.370 nan 0.000 0.478 173 R N -1.270 119.112 120.500 -0.197 0.000 2.521 173 R HA 0.145 4.486 4.340 0.001 0.000 0.289 173 R C 0.261 176.148 176.300 -0.688 0.000 0.936 173 R CA -0.156 55.670 56.100 -0.458 0.000 1.089 173 R CB 0.875 30.800 30.300 -0.624 0.000 1.348 173 R HN 0.234 nan 8.270 nan 0.000 0.536 174 H N -0.072 119.017 119.070 0.032 0.000 2.779 174 H HA 0.114 4.670 4.556 0.001 0.000 0.230 174 H C 0.412 175.772 175.328 0.054 0.000 1.365 174 H CA -0.163 55.911 56.048 0.043 0.000 1.086 174 H CB 0.737 30.529 29.762 0.050 0.000 2.038 174 H HN 0.242 nan 8.280 nan 0.000 0.558 175 E N 1.660 121.913 120.200 0.089 0.000 2.058 175 E HA -0.173 4.178 4.350 0.001 0.000 0.194 175 E C 1.931 178.603 176.600 0.119 0.000 0.997 175 E CA 1.507 57.959 56.400 0.087 0.000 0.801 175 E CB 0.363 30.093 29.700 0.050 0.000 0.746 175 E HN 0.456 nan 8.360 nan 0.000 0.450 176 A N 0.756 123.645 122.820 0.115 0.000 1.855 176 A HA -0.084 4.236 4.320 0.001 0.000 0.213 176 A C 2.106 179.799 177.584 0.181 0.000 1.195 176 A CA 1.089 53.205 52.037 0.133 0.000 0.610 176 A CB -0.619 18.432 19.000 0.085 0.000 0.837 176 A HN 0.373 nan 8.150 nan 0.000 0.444 177 L N 0.183 121.503 121.223 0.163 0.000 2.109 177 L HA 0.079 4.420 4.340 0.001 0.000 0.207 177 L C 2.343 179.360 176.870 0.245 0.000 1.086 177 L CA 2.113 57.062 54.840 0.183 0.000 0.760 177 L CB -1.072 41.062 42.059 0.125 0.000 0.910 177 L HN 0.305 nan 8.230 nan 0.000 0.437 178 G N -1.147 107.784 108.800 0.219 0.000 2.421 178 G HA2 -0.311 3.649 3.960 0.001 0.000 0.216 178 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 178 G C 1.527 176.574 174.900 0.244 0.000 1.171 178 G CA 0.769 45.991 45.100 0.204 0.000 0.775 178 G HN 0.511 nan 8.290 nan 0.000 0.543 179 E N -0.650 119.693 120.200 0.238 0.000 2.106 179 E HA -0.092 4.259 4.350 0.001 0.000 0.192 179 E C 2.035 178.846 176.600 0.352 0.000 0.984 179 E CA 0.413 56.983 56.400 0.283 0.000 0.806 179 E CB -0.210 29.619 29.700 0.215 0.000 0.750 179 E HN 0.413 nan 8.360 nan 0.000 0.458 180 F N 1.190 121.251 119.950 0.186 0.000 2.095 180 F HA -0.190 4.338 4.527 0.002 0.000 0.298 180 F C 1.909 177.793 175.800 0.140 0.000 1.104 180 F CA 1.586 59.679 58.000 0.156 0.000 1.232 180 F CB -0.128 38.938 39.000 0.110 0.000 0.987 180 F HN -0.014 nan 8.300 nan 0.000 0.475 181 I N -0.887 119.846 120.570 0.272 0.000 2.202 181 I HA -0.286 3.885 4.170 0.001 0.000 0.242 181 I C 2.321 178.458 176.117 0.033 0.000 1.091 181 I CA 1.435 62.808 61.300 0.121 0.000 1.368 181 I CB -0.624 37.487 38.000 0.185 0.000 1.058 181 I HN 0.184 nan 8.210 nan 0.000 0.410 182 F N 1.956 121.900 119.950 -0.011 0.000 2.126 182 F HA -0.314 4.213 4.527 0.001 0.000 0.299 182 F C 2.145 177.837 175.800 -0.180 0.000 1.096 182 F CA 2.248 60.212 58.000 -0.059 0.000 1.255 182 F CB -0.246 38.774 39.000 0.033 0.000 0.997 182 F HN 0.116 nan 8.300 nan 0.000 0.479 183 D N -0.107 120.336 120.400 0.072 0.000 2.117 183 D HA -0.193 4.448 4.640 0.001 0.000 0.197 183 D C 2.019 178.139 176.300 -0.301 0.000 0.987 183 D CA 1.376 55.300 54.000 -0.127 0.000 0.829 183 D CB 0.007 40.848 40.800 0.069 0.000 0.961 183 D HN 0.017 nan 8.370 nan 0.000 0.460 184 K N 0.438 120.636 120.400 -0.335 0.000 2.148 184 K HA -0.041 4.279 4.320 0.001 0.000 0.204 184 K C 2.021 178.450 176.600 -0.286 0.000 1.050 184 K CA 0.596 56.689 56.287 -0.324 0.000 0.942 184 K CB -0.187 32.093 32.500 -0.367 0.000 0.724 184 K HN 0.214 nan 8.250 nan 0.000 0.446 185 K N 1.045 121.254 120.400 -0.319 0.000 2.147 185 K HA -0.023 4.298 4.320 0.001 0.000 0.205 185 K C 2.191 178.546 176.600 -0.407 0.000 1.049 185 K CA 0.720 56.801 56.287 -0.342 0.000 0.936 185 K CB -0.309 31.947 32.500 -0.407 0.000 0.722 185 K HN 0.179 nan 8.250 nan 0.000 0.446 186 L N 0.585 121.500 121.223 -0.514 0.000 2.191 186 L HA -0.122 4.219 4.340 0.001 0.000 0.212 186 L C 1.996 178.661 176.870 -0.342 0.000 1.103 186 L CA 0.771 55.310 54.840 -0.501 0.000 0.769 186 L CB -0.286 41.394 42.059 -0.633 0.000 0.908 186 L HN 0.082 nan 8.230 nan 0.000 0.438 187 L N -0.634 120.419 121.223 -0.282 0.000 2.592 187 L HA 0.186 4.527 4.340 0.001 0.000 0.227 187 L C 1.363 178.132 176.870 -0.168 0.000 1.127 187 L CA 0.411 55.131 54.840 -0.199 0.000 0.884 187 L CB -0.222 41.737 42.059 -0.166 0.000 1.065 187 L HN 0.426 nan 8.230 nan 0.000 0.457 188 G N 1.112 109.799 108.800 -0.189 0.000 2.147 188 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 188 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 188 G C 0.090 174.915 174.900 -0.124 0.000 1.005 188 G CA -0.182 44.828 45.100 -0.150 0.000 0.713 188 G HN 0.309 nan 8.290 nan 0.000 0.515 189 I N 1.420 121.908 120.570 -0.137 0.000 2.330 189 I HA 0.288 4.459 4.170 0.001 0.000 0.289 189 I C -0.745 175.312 176.117 -0.101 0.000 1.001 189 I CA -0.772 60.464 61.300 -0.106 0.000 1.193 189 I CB 1.252 39.188 38.000 -0.106 0.000 1.345 189 I HN -0.066 nan 8.210 nan 0.000 0.461 190 D N 7.081 127.440 120.400 -0.070 0.000 2.359 190 D HA 0.252 4.892 4.640 0.001 0.000 0.230 190 D C 0.305 176.593 176.300 -0.021 0.000 1.118 190 D CA -0.172 53.797 54.000 -0.051 0.000 0.844 190 D CB 2.020 42.794 40.800 -0.043 0.000 1.059 190 D HN 0.076 nan 8.370 nan 0.000 0.493 191 V N 0.000 119.915 119.914 0.002 0.000 2.409 191 V HA 0.000 4.121 4.120 0.001 0.000 0.244 191 V CA 0.000 62.327 62.300 0.045 0.000 1.235 191 V CB 0.000 31.896 31.823 0.122 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556