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 3ktg_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXAYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL EHHHHH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.094 176.117 -0.038 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 3 I CB 0.000 38.059 38.000 0.099 0.000 1.214 4 P HA 0.612 nan 4.420 nan 0.000 0.272 4 P C 0.118 177.390 177.300 -0.047 0.000 1.230 4 P CA 0.436 63.503 63.100 -0.055 0.000 0.788 4 P CB 1.267 32.927 31.700 -0.067 0.000 0.949 5 T N -1.574 112.968 114.554 -0.021 0.000 2.859 5 T HA 0.498 4.847 4.350 -0.003 0.000 0.281 5 T C -0.257 174.447 174.700 0.005 0.000 1.005 5 T CA -0.674 61.427 62.100 0.001 0.000 1.025 5 T CB 0.978 69.849 68.868 0.004 0.000 0.977 5 T HN 0.164 nan 8.240 nan 0.000 0.458 6 V N 2.595 122.532 119.914 0.038 0.000 2.513 6 V HA 0.862 4.980 4.120 -0.003 0.000 0.299 6 V C 0.820 176.947 176.094 0.055 0.000 1.035 6 V CA -0.447 61.882 62.300 0.048 0.000 0.889 6 V CB 0.763 32.629 31.823 0.071 0.000 0.988 6 V HN 1.179 nan 8.190 nan 0.000 0.440 17 Y N 1.728 122.024 120.300 -0.007 0.000 2.570 17 Y HA 0.532 5.080 4.550 -0.003 0.000 0.345 17 Y C 0.303 176.195 175.900 -0.013 0.000 1.014 17 Y CA -0.912 57.185 58.100 -0.004 0.000 1.063 17 Y CB 1.660 40.120 38.460 -0.000 0.000 1.272 17 Y HN 0.814 nan 8.280 nan 0.000 0.477 18 D N 0.826 121.345 120.400 0.197 0.000 2.348 18 D HA 0.066 4.704 4.640 -0.003 0.000 0.249 18 D C 1.087 177.397 176.300 0.016 0.000 1.110 18 D CA -0.319 53.731 54.000 0.085 0.000 0.967 18 D CB 1.872 42.740 40.800 0.113 0.000 1.139 18 D HN 0.525 nan 8.370 nan 0.000 0.466 19 I N 0.924 121.414 120.570 -0.132 0.000 2.151 19 I HA -0.329 3.839 4.170 -0.003 0.000 0.243 19 I C 1.800 177.776 176.117 -0.234 0.000 1.080 19 I CA 1.523 62.675 61.300 -0.247 0.000 1.339 19 I CB -0.588 37.154 38.000 -0.430 0.000 1.039 19 I HN 0.433 nan 8.210 nan 0.000 0.409 20 Y N -0.356 119.937 120.300 -0.012 0.000 2.181 20 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 20 Y C 3.012 178.892 175.900 -0.033 0.000 1.146 20 Y CA 1.644 59.732 58.100 -0.019 0.000 1.164 20 Y CB -1.452 37.007 38.460 -0.003 0.000 0.982 20 Y HN 0.217 nan 8.280 nan 0.000 0.515 21 S N -0.293 115.475 115.700 0.114 0.000 2.383 21 S HA -0.208 4.261 4.470 -0.003 0.000 0.227 21 S C 2.266 176.732 174.600 -0.222 0.000 1.026 21 S CA 1.249 59.450 58.200 0.000 0.000 0.981 21 S CB -0.180 63.082 63.200 0.103 0.000 0.818 21 S HN 0.320 nan 8.310 nan 0.000 0.472 22 R N 1.016 121.391 120.500 -0.208 0.000 2.081 22 R HA 0.097 4.436 4.340 -0.003 0.000 0.235 22 R C 2.084 178.274 176.300 -0.182 0.000 1.131 22 R CA 1.331 57.256 56.100 -0.291 0.000 0.960 22 R CB -0.868 29.361 30.300 -0.117 0.000 0.856 22 R HN 0.356 nan 8.270 nan 0.000 0.436 23 L N 0.275 121.443 121.223 -0.093 0.000 2.093 23 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 23 L C 2.122 178.987 176.870 -0.007 0.000 1.085 23 L CA 1.174 55.988 54.840 -0.043 0.000 0.755 23 L CB -1.194 40.860 42.059 -0.008 0.000 0.904 23 L HN 0.295 nan 8.230 nan 0.000 0.435 24 L N 0.496 121.722 121.223 0.005 0.000 2.079 24 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 24 L C 2.561 179.460 176.870 0.048 0.000 1.081 24 L CA 1.787 56.662 54.840 0.057 0.000 0.752 24 L CB -0.623 41.482 42.059 0.076 0.000 0.896 24 L HN 0.155 nan 8.230 nan 0.000 0.433 25 K N -0.750 119.619 120.400 -0.052 0.000 2.152 25 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 25 K C 0.601 177.196 176.600 -0.008 0.000 1.048 25 K CA 1.666 57.922 56.287 -0.051 0.000 0.933 25 K CB -0.062 32.322 32.500 -0.193 0.000 0.721 25 K HN 0.414 nan 8.250 nan 0.000 0.447 26 D N 0.721 121.117 120.400 -0.008 0.000 2.460 26 D HA 0.056 4.694 4.640 -0.003 0.000 0.229 26 D C -0.555 175.778 176.300 0.055 0.000 1.170 26 D CA 0.086 54.097 54.000 0.019 0.000 0.827 26 D CB 0.242 41.041 40.800 -0.003 0.000 0.973 26 D HN 0.158 nan 8.370 nan 0.000 0.496 27 R N 0.271 120.804 120.500 0.054 0.000 3.336 27 R HA -0.144 4.194 4.340 -0.003 0.000 0.260 27 R C -0.498 175.863 176.300 0.102 0.000 1.032 27 R CA 0.479 56.621 56.100 0.070 0.000 0.693 27 R CB -1.540 28.794 30.300 0.058 0.000 1.134 27 R HN 0.203 nan 8.270 nan 0.000 0.433 28 I N 1.632 122.267 120.570 0.107 0.000 2.418 28 I HA 0.418 4.587 4.170 -0.003 0.000 0.287 28 I C 0.557 176.768 176.117 0.157 0.000 1.008 28 I CA -0.743 60.649 61.300 0.153 0.000 1.104 28 I CB 1.653 39.732 38.000 0.132 0.000 1.264 28 I HN 0.103 nan 8.210 nan 0.000 0.438 29 I N 6.341 127.022 120.570 0.186 0.000 2.406 29 I HA 0.394 4.562 4.170 -0.003 0.000 0.290 29 I C -0.358 175.873 176.117 0.190 0.000 0.999 29 I CA -0.615 60.778 61.300 0.156 0.000 1.124 29 I CB 1.820 39.895 38.000 0.124 0.000 1.289 29 I HN 0.284 nan 8.210 nan 0.000 0.441 30 M N 7.309 126.992 119.600 0.138 0.000 2.205 30 M HA 0.390 4.868 4.480 -0.003 0.000 0.344 30 M C -0.879 175.450 176.300 0.048 0.000 1.085 30 M CA -0.795 54.581 55.300 0.127 0.000 1.001 30 M CB 1.484 34.157 32.600 0.121 0.000 1.626 30 M HN 0.316 nan 8.290 nan 0.000 0.442 31 L N 3.088 124.362 121.223 0.085 0.000 2.324 31 L HA 0.735 5.073 4.340 -0.003 0.000 0.274 31 L C 0.221 177.123 176.870 0.052 0.000 1.012 31 L CA 0.383 55.252 54.840 0.048 0.000 0.859 31 L CB 1.178 43.280 42.059 0.072 0.000 1.224 31 L HN 0.841 nan 8.230 nan 0.000 0.429 32 G N 2.273 111.081 108.800 0.013 0.000 4.379 32 G HA2 0.438 4.396 3.960 -0.003 0.000 0.290 32 G HA3 0.438 4.396 3.960 -0.003 0.000 0.290 32 G C -0.372 174.537 174.900 0.016 0.000 1.065 32 G CA 0.456 45.574 45.100 0.029 0.000 0.833 32 G HN 0.764 nan 8.290 nan 0.000 0.512 33 S N -1.133 114.573 115.700 0.011 0.000 2.651 33 S HA 0.821 5.290 4.470 -0.003 0.000 0.279 33 S C 0.041 174.653 174.600 0.020 0.000 1.148 33 S CA -0.272 57.934 58.200 0.010 0.000 0.837 33 S CB 1.589 64.783 63.200 -0.010 0.000 1.138 33 S HN 0.974 nan 8.310 nan 0.000 0.478 34 A N 0.695 123.527 122.820 0.021 0.000 2.492 34 A HA 0.514 4.832 4.320 -0.003 0.000 0.236 34 A C 0.094 177.693 177.584 0.024 0.000 1.078 34 A CA -0.380 51.673 52.037 0.025 0.000 0.773 34 A CB -0.593 18.422 19.000 0.024 0.000 1.023 34 A HN 0.774 nan 8.150 nan 0.000 0.504 35 I N 2.228 122.815 120.570 0.029 0.000 2.291 35 I HA 0.261 4.429 4.170 -0.003 0.000 0.290 35 I C -0.553 175.578 176.117 0.024 0.000 1.050 35 I CA -0.351 60.968 61.300 0.031 0.000 1.245 35 I CB 0.479 38.505 38.000 0.043 0.000 1.405 35 I HN 0.809 nan 8.210 nan 0.000 0.478 36 D N 2.658 123.069 120.400 0.019 0.000 2.553 36 D HA 0.259 4.897 4.640 -0.003 0.000 0.249 36 D C 0.380 176.689 176.300 0.016 0.000 1.062 36 D CA -0.654 53.355 54.000 0.014 0.000 1.085 36 D CB 0.749 41.556 40.800 0.011 0.000 1.350 36 D HN 0.142 nan 8.370 nan 0.000 0.575 37 D N -0.779 119.628 120.400 0.013 0.000 2.133 37 D HA -0.177 4.462 4.640 -0.003 0.000 0.195 37 D C 1.378 177.687 176.300 0.015 0.000 0.997 37 D CA 1.144 55.153 54.000 0.014 0.000 0.840 37 D CB -0.134 40.672 40.800 0.011 0.000 0.947 37 D HN 0.326 nan 8.370 nan 0.000 0.452 38 N N 0.065 118.771 118.700 0.011 0.000 2.043 38 N HA -0.120 4.618 4.740 -0.003 0.000 0.193 38 N C 2.082 177.597 175.510 0.009 0.000 1.037 38 N CA 0.834 53.888 53.050 0.008 0.000 0.851 38 N CB -0.512 37.977 38.487 0.003 0.000 1.027 38 N HN 0.109 nan 8.380 nan 0.000 0.422 39 V N 1.958 121.877 119.914 0.008 0.000 2.287 39 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 39 V C 2.538 178.646 176.094 0.022 0.000 1.053 39 V CA 1.976 64.281 62.300 0.008 0.000 1.027 39 V CB -1.070 30.759 31.823 0.010 0.000 0.646 39 V HN 0.314 nan 8.190 nan 0.000 0.447 40 A N -0.030 122.809 122.820 0.031 0.000 1.877 40 A HA -0.304 4.014 4.320 -0.003 0.000 0.216 40 A C 2.196 179.806 177.584 0.043 0.000 1.186 40 A CA 2.220 54.284 52.037 0.045 0.000 0.620 40 A CB -0.987 18.042 19.000 0.047 0.000 0.822 40 A HN 0.676 nan 8.150 nan 0.000 0.443 41 N N -0.636 118.084 118.700 0.033 0.000 2.061 41 N HA -0.206 4.532 4.740 -0.003 0.000 0.193 41 N C 2.084 177.614 175.510 0.033 0.000 1.030 41 N CA 1.666 54.735 53.050 0.032 0.000 0.856 41 N CB -0.129 38.371 38.487 0.022 0.000 1.023 41 N HN 0.449 nan 8.380 nan 0.000 0.424 42 S N 0.375 116.089 115.700 0.023 0.000 2.355 42 S HA -0.027 4.442 4.470 -0.003 0.000 0.222 42 S C 2.024 176.644 174.600 0.034 0.000 1.031 42 S CA 0.745 58.956 58.200 0.019 0.000 0.993 42 S CB -0.282 62.918 63.200 -0.000 0.000 0.859 42 S HN 0.342 nan 8.310 nan 0.000 0.453 43 I N 1.097 121.691 120.570 0.039 0.000 2.315 43 I HA -0.108 4.060 4.170 -0.003 0.000 0.248 43 I C 2.213 178.375 176.117 0.074 0.000 1.117 43 I CA 0.810 62.144 61.300 0.057 0.000 1.404 43 I CB -0.305 37.729 38.000 0.057 0.000 1.071 43 I HN 0.219 nan 8.210 nan 0.000 0.419 44 V N 0.074 120.032 119.914 0.073 0.000 2.358 44 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 44 V C 2.496 178.647 176.094 0.096 0.000 1.047 44 V CA 1.976 64.327 62.300 0.086 0.000 1.035 44 V CB -0.402 31.469 31.823 0.080 0.000 0.658 44 V HN 0.367 nan 8.190 nan 0.000 0.452 45 S N -0.590 115.160 115.700 0.084 0.000 2.368 45 S HA -0.259 4.209 4.470 -0.003 0.000 0.225 45 S C 1.980 176.663 174.600 0.139 0.000 1.030 45 S CA 1.509 59.765 58.200 0.094 0.000 0.999 45 S CB -0.303 62.931 63.200 0.057 0.000 0.844 45 S HN 0.649 nan 8.310 nan 0.000 0.459 46 Q N 0.563 120.439 119.800 0.125 0.000 2.084 46 Q HA -0.052 4.287 4.340 -0.003 0.000 0.202 46 Q C 2.214 178.334 176.000 0.200 0.000 0.978 46 Q CA 1.115 57.027 55.803 0.182 0.000 0.844 46 Q CB -0.390 28.425 28.738 0.129 0.000 0.898 46 Q HN 0.471 nan 8.270 nan 0.000 0.426 47 L N 0.242 121.545 121.223 0.133 0.000 2.017 47 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 47 L C 2.311 179.232 176.870 0.086 0.000 1.073 47 L CA 1.017 55.915 54.840 0.096 0.000 0.745 47 L CB -0.407 41.701 42.059 0.081 0.000 0.894 47 L HN 0.256 nan 8.230 nan 0.000 0.432 48 L N -1.413 119.879 121.223 0.116 0.000 2.046 48 L HA -0.242 4.097 4.340 -0.003 0.000 0.208 48 L C 2.576 179.516 176.870 0.116 0.000 1.077 48 L CA 1.122 56.024 54.840 0.103 0.000 0.747 48 L CB -0.665 41.471 42.059 0.129 0.000 0.896 48 L HN 0.191 nan 8.230 nan 0.000 0.432 49 F N 1.127 121.092 119.950 0.026 0.000 2.069 49 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 49 F C 2.203 178.012 175.800 0.015 0.000 1.113 49 F CA 1.594 59.608 58.000 0.023 0.000 1.214 49 F CB -0.464 38.553 39.000 0.029 0.000 0.978 49 F HN -0.144 nan 8.300 nan 0.000 0.474 50 L N 0.284 121.345 121.223 -0.269 0.000 2.012 50 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 50 L C 2.843 179.553 176.870 -0.266 0.000 1.073 50 L CA 1.393 56.006 54.840 -0.378 0.000 0.748 50 L CB -1.510 40.481 42.059 -0.113 0.000 0.891 50 L HN 0.296 nan 8.230 nan 0.000 0.431 51 A N -0.028 122.706 122.820 -0.144 0.000 2.024 51 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 51 A C 2.484 179.986 177.584 -0.136 0.000 1.164 51 A CA 1.838 53.800 52.037 -0.125 0.000 0.643 51 A CB -0.562 18.375 19.000 -0.105 0.000 0.806 51 A HN 0.452 nan 8.150 nan 0.000 0.451 52 A N -0.742 121.990 122.820 -0.146 0.000 1.898 52 A HA -0.040 4.278 4.320 -0.003 0.000 0.214 52 A C 1.950 179.437 177.584 -0.161 0.000 1.183 52 A CA 1.328 53.297 52.037 -0.114 0.000 0.622 52 A CB -0.341 18.632 19.000 -0.046 0.000 0.824 52 A HN 0.413 nan 8.150 nan 0.000 0.444 53 E N -0.048 119.970 120.200 -0.302 0.000 2.058 53 E HA -0.139 4.210 4.350 -0.003 0.000 0.194 53 E C -0.218 176.279 176.600 -0.173 0.000 0.997 53 E CA 1.297 57.520 56.400 -0.296 0.000 0.801 53 E CB -0.013 29.388 29.700 -0.499 0.000 0.746 53 E HN 0.543 nan 8.360 nan 0.000 0.450 54 D N -1.636 118.667 120.400 -0.162 0.000 2.312 54 D HA 0.057 4.696 4.640 -0.003 0.000 0.229 54 D C -2.289 173.950 176.300 -0.100 0.000 1.337 54 D CA -1.257 52.678 54.000 -0.108 0.000 0.964 54 D CB 1.391 42.137 40.800 -0.090 0.000 1.456 54 D HN -0.177 nan 8.370 nan 0.000 0.547 55 P HA -0.062 nan 4.420 nan 0.000 0.228 55 P C 0.642 177.895 177.300 -0.079 0.000 1.151 55 P CA 0.727 63.770 63.100 -0.093 0.000 0.770 55 P CB 0.786 32.430 31.700 -0.093 0.000 0.786 56 E N -0.321 119.839 120.200 -0.067 0.000 2.251 56 E HA 0.069 4.418 4.350 -0.003 0.000 0.194 56 E C 0.768 177.338 176.600 -0.051 0.000 0.964 56 E CA 0.342 56.708 56.400 -0.057 0.000 0.868 56 E CB -0.105 29.565 29.700 -0.050 0.000 0.828 56 E HN 0.242 nan 8.360 nan 0.000 0.481 57 K N 2.470 122.840 120.400 -0.051 0.000 2.416 57 K HA 0.051 4.369 4.320 -0.003 0.000 0.283 57 K C 0.472 177.057 176.600 -0.025 0.000 1.037 57 K CA 0.081 56.344 56.287 -0.039 0.000 0.995 57 K CB 0.800 33.276 32.500 -0.040 0.000 0.938 57 K HN 0.154 nan 8.250 nan 0.000 0.475 58 E N 2.962 123.159 120.200 -0.006 0.000 2.422 58 E HA 0.081 4.430 4.350 -0.003 0.000 0.260 58 E C -0.533 176.100 176.600 0.054 0.000 1.108 58 E CA -0.090 56.328 56.400 0.030 0.000 0.943 58 E CB 0.592 30.338 29.700 0.077 0.000 0.961 58 E HN 0.373 nan 8.360 nan 0.000 0.443 59 I N 1.714 122.326 120.570 0.070 0.000 2.608 59 I HA 0.179 4.347 4.170 -0.003 0.000 0.295 59 I C -0.660 175.523 176.117 0.110 0.000 1.049 59 I CA -0.703 60.645 61.300 0.080 0.000 1.063 59 I CB 2.257 40.287 38.000 0.049 0.000 1.248 59 I HN 0.306 nan 8.210 nan 0.000 0.424 60 S N 5.674 121.449 115.700 0.124 0.000 2.456 60 S HA 0.513 4.981 4.470 -0.003 0.000 0.316 60 S C -0.759 173.899 174.600 0.097 0.000 1.089 60 S CA -0.406 57.858 58.200 0.106 0.000 1.101 60 S CB 1.185 64.455 63.200 0.116 0.000 0.995 60 S HN 0.367 nan 8.310 nan 0.000 0.468 61 L N 5.284 126.531 121.223 0.041 0.000 2.295 61 L HA 0.537 4.875 4.340 -0.003 0.000 0.281 61 L C -1.530 175.355 176.870 0.024 0.000 1.018 61 L CA -0.414 54.471 54.840 0.076 0.000 0.841 61 L CB 0.047 42.146 42.059 0.067 0.000 1.218 61 L HN 0.537 nan 8.230 nan 0.000 0.424 62 Y N 5.423 125.772 120.300 0.082 0.000 2.319 62 Y HA 0.486 5.035 4.550 -0.002 0.000 0.328 62 Y C 0.220 176.162 175.900 0.070 0.000 1.133 62 Y CA 0.192 58.340 58.100 0.080 0.000 1.265 62 Y CB 0.938 39.441 38.460 0.071 0.000 1.218 62 Y HN 0.435 nan 8.280 nan 0.000 0.508 63 I N 3.609 124.289 120.570 0.183 0.000 2.439 63 I HA 0.268 4.437 4.170 -0.003 0.000 0.285 63 I C -0.759 175.432 176.117 0.124 0.000 1.021 63 I CA -0.693 60.686 61.300 0.132 0.000 1.091 63 I CB 1.602 39.657 38.000 0.091 0.000 1.242 63 I HN 0.542 nan 8.210 nan 0.000 0.439 64 N N 4.525 123.289 118.700 0.107 0.000 2.685 64 N HA 0.328 5.066 4.740 -0.003 0.000 0.252 64 N C -1.421 174.131 175.510 0.068 0.000 1.261 64 N CA -0.255 52.848 53.050 0.089 0.000 0.768 64 N CB 1.236 39.778 38.487 0.092 0.000 1.304 64 N HN 0.672 nan 8.380 nan 0.000 0.536 65 S N 1.900 117.637 115.700 0.062 0.000 2.537 65 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 65 S C -2.485 172.142 174.600 0.045 0.000 1.142 65 S CA -1.002 57.229 58.200 0.051 0.000 0.870 65 S CB 2.279 65.509 63.200 0.050 0.000 1.112 65 S HN 0.200 nan 8.310 nan 0.000 0.466 66 P HA 0.277 nan 4.420 nan 0.000 0.241 66 P C 1.023 178.336 177.300 0.022 0.000 1.191 66 P CA 1.340 64.460 63.100 0.034 0.000 0.771 66 P CB -0.309 31.417 31.700 0.043 0.000 0.929 67 G N -1.222 107.597 108.800 0.031 0.000 2.384 67 G HA2 0.297 4.255 3.960 -0.003 0.000 0.200 67 G HA3 0.297 4.255 3.960 -0.003 0.000 0.200 67 G C -0.178 174.746 174.900 0.039 0.000 1.205 67 G CA -0.133 44.988 45.100 0.035 0.000 1.116 67 G HN 0.599 nan 8.290 nan 0.000 0.547 68 G N -1.549 107.274 108.800 0.038 0.000 2.403 68 G HA2 0.534 4.492 3.960 -0.003 0.000 0.223 68 G HA3 0.534 4.492 3.960 -0.003 0.000 0.223 68 G C 0.165 175.073 174.900 0.014 0.000 1.287 68 G CA 0.971 46.087 45.100 0.027 0.000 0.982 68 G HN 2.272 nan 8.290 nan 0.000 0.471 69 S N -0.126 115.578 115.700 0.008 0.000 2.533 69 S HA 0.337 4.805 4.470 -0.003 0.000 0.282 69 S C 1.822 176.411 174.600 -0.019 0.000 1.304 69 S CA 0.027 58.223 58.200 -0.006 0.000 1.063 69 S CB 0.097 63.296 63.200 -0.001 0.000 0.881 69 S HN 0.524 nan 8.310 nan 0.000 0.493 70 I N 4.003 124.546 120.570 -0.044 0.000 2.315 70 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 70 I C 2.624 178.702 176.117 -0.065 0.000 1.117 70 I CA 1.554 62.804 61.300 -0.084 0.000 1.404 70 I CB -0.657 37.276 38.000 -0.113 0.000 1.071 70 I HN 0.841 nan 8.210 nan 0.000 0.419 71 T N -1.100 113.432 114.554 -0.037 0.000 2.904 71 T HA 0.018 4.366 4.350 -0.003 0.000 0.267 71 T C 2.007 176.712 174.700 0.008 0.000 1.059 71 T CA 0.803 62.892 62.100 -0.018 0.000 1.137 71 T CB -0.318 68.542 68.868 -0.013 0.000 0.879 71 T HN 0.303 nan 8.240 nan 0.000 0.467 72 A N 1.928 124.756 122.820 0.012 0.000 1.873 72 A HA 0.281 4.599 4.320 -0.003 0.000 0.215 72 A C 2.728 180.345 177.584 0.056 0.000 1.186 72 A CA 1.582 53.638 52.037 0.031 0.000 0.616 72 A CB -1.610 17.406 19.000 0.026 0.000 0.823 72 A HN 0.594 nan 8.150 nan 0.000 0.442 73 G N -0.901 107.928 108.800 0.049 0.000 2.418 73 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.217 73 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.217 73 G C 1.427 176.419 174.900 0.153 0.000 1.158 73 G CA 1.308 46.465 45.100 0.095 0.000 0.771 73 G HN 0.337 nan 8.290 nan 0.000 0.545 74 M N 1.131 120.784 119.600 0.089 0.000 2.296 74 M HA 0.174 4.653 4.480 -0.003 0.000 0.265 74 M C 2.871 179.286 176.300 0.191 0.000 1.064 74 M CA 0.694 56.082 55.300 0.147 0.000 1.109 74 M CB -1.123 31.498 32.600 0.035 0.000 1.396 74 M HN 0.315 nan 8.290 nan 0.000 0.430 75 A N 0.643 123.537 122.820 0.123 0.000 1.873 75 A HA -0.105 4.213 4.320 -0.003 0.000 0.215 75 A C 2.270 179.932 177.584 0.130 0.000 1.186 75 A CA 1.274 53.373 52.037 0.103 0.000 0.616 75 A CB -0.706 18.335 19.000 0.069 0.000 0.823 75 A HN 0.431 nan 8.150 nan 0.000 0.442 76 I N -2.047 118.610 120.570 0.145 0.000 2.202 76 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 76 I C 2.483 178.702 176.117 0.170 0.000 1.091 76 I CA 1.795 63.181 61.300 0.143 0.000 1.368 76 I CB -0.512 37.572 38.000 0.139 0.000 1.058 76 I HN 0.539 nan 8.210 nan 0.000 0.410 77 Y N 2.260 122.630 120.300 0.116 0.000 2.053 77 Y HA -0.355 4.193 4.550 -0.003 0.000 0.277 77 Y C 2.206 178.172 175.900 0.109 0.000 1.159 77 Y CA 2.081 60.259 58.100 0.130 0.000 1.125 77 Y CB -0.371 38.223 38.460 0.224 0.000 0.969 77 Y HN 0.173 nan 8.280 nan 0.000 0.492 78 D N -0.858 119.669 120.400 0.213 0.000 2.221 78 D HA -0.143 4.495 4.640 -0.003 0.000 0.204 78 D C 2.080 178.422 176.300 0.069 0.000 0.982 78 D CA 1.764 55.824 54.000 0.101 0.000 0.857 78 D CB -0.331 40.554 40.800 0.142 0.000 0.934 78 D HN 0.439 nan 8.370 nan 0.000 0.475 79 T N 0.280 114.891 114.554 0.095 0.000 2.770 79 T HA -0.042 4.307 4.350 -0.003 0.000 0.263 79 T C 2.127 176.880 174.700 0.087 0.000 1.039 79 T CA 0.687 62.879 62.100 0.154 0.000 1.142 79 T CB -0.101 68.847 68.868 0.134 0.000 0.868 79 T HN 0.133 nan 8.240 nan 0.000 0.435 80 M N 1.098 120.696 119.600 -0.003 0.000 2.106 80 M HA -0.153 4.325 4.480 -0.003 0.000 0.259 80 M C 2.450 178.696 176.300 -0.089 0.000 1.068 80 M CA 1.417 56.684 55.300 -0.055 0.000 1.100 80 M CB -0.387 32.152 32.600 -0.101 0.000 1.351 80 M HN 0.099 nan 8.290 nan 0.000 0.404 81 Q N -0.853 118.862 119.800 -0.142 0.000 2.245 81 Q HA -0.029 4.309 4.340 -0.003 0.000 0.201 81 Q C 1.850 177.869 176.000 0.032 0.000 0.955 81 Q CA 1.132 56.868 55.803 -0.113 0.000 0.870 81 Q CB -0.512 28.103 28.738 -0.204 0.000 0.945 81 Q HN 0.516 nan 8.270 nan 0.000 0.461 82 F N 2.023 121.926 119.950 -0.079 0.000 2.367 82 F HA 0.088 4.614 4.527 -0.003 0.000 0.298 82 F C 1.058 176.839 175.800 -0.031 0.000 1.094 82 F CA -0.283 57.692 58.000 -0.040 0.000 1.409 82 F CB 0.107 39.096 39.000 -0.019 0.000 1.064 82 F HN -0.051 nan 8.300 nan 0.000 0.528 83 I N -1.074 119.355 120.570 -0.235 0.000 2.612 83 I HA 0.240 4.408 4.170 -0.003 0.000 0.295 83 I C 1.048 177.035 176.117 -0.218 0.000 1.011 83 I CA -0.784 60.320 61.300 -0.327 0.000 1.326 83 I CB 1.222 39.120 38.000 -0.171 0.000 1.427 83 I HN -0.150 nan 8.210 nan 0.000 0.537 84 K N 2.608 122.880 120.400 -0.213 0.000 2.057 84 K HA 0.062 4.381 4.320 -0.003 0.000 0.207 84 K C -1.728 174.811 176.600 -0.102 0.000 1.049 84 K CA 0.835 57.036 56.287 -0.142 0.000 0.931 84 K CB -1.937 30.485 32.500 -0.130 0.000 0.714 84 K HN 0.543 nan 8.250 nan 0.000 0.440 85 P HA -0.068 nan 4.420 nan 0.000 0.265 85 P C -0.814 176.454 177.300 -0.053 0.000 1.187 85 P CA 0.540 63.602 63.100 -0.064 0.000 0.766 85 P CB 0.467 32.133 31.700 -0.058 0.000 0.820 86 K N 1.402 121.780 120.400 -0.037 0.000 2.205 86 K HA 0.374 4.692 4.320 -0.003 0.000 0.279 86 K C -0.693 175.905 176.600 -0.003 0.000 1.027 86 K CA -0.731 55.537 56.287 -0.031 0.000 0.932 86 K CB 0.919 33.399 32.500 -0.033 0.000 1.032 86 K HN 0.161 nan 8.250 nan 0.000 0.466 87 V N 2.218 122.126 119.914 -0.010 0.000 2.347 87 V HA 0.112 4.230 4.120 -0.003 0.000 0.280 87 V C 0.059 176.167 176.094 0.023 0.000 1.021 87 V CA -0.601 61.707 62.300 0.013 0.000 0.847 87 V CB 1.335 33.156 31.823 -0.004 0.000 0.990 87 V HN 0.749 nan 8.190 nan 0.000 0.444 88 S N 4.220 119.965 115.700 0.076 0.000 2.499 88 S HA 0.596 5.064 4.470 -0.003 0.000 0.279 88 S C 0.174 174.807 174.600 0.054 0.000 1.219 88 S CA -0.415 57.846 58.200 0.102 0.000 1.062 88 S CB 0.765 64.125 63.200 0.266 0.000 0.978 88 S HN 0.952 nan 8.310 nan 0.000 0.489 89 T N 2.581 117.143 114.554 0.013 0.000 2.823 89 T HA 0.725 5.073 4.350 -0.003 0.000 0.279 89 T C -0.691 174.009 174.700 0.001 0.000 0.998 89 T CA -0.748 61.345 62.100 -0.013 0.000 0.994 89 T CB 0.799 69.655 68.868 -0.019 0.000 0.960 89 T HN 0.372 nan 8.240 nan 0.000 0.448 90 I N 2.115 122.638 120.570 -0.077 0.000 2.439 90 I HA 0.355 4.523 4.170 -0.003 0.000 0.285 90 I C 0.115 176.243 176.117 0.018 0.000 1.021 90 I CA -0.739 60.523 61.300 -0.063 0.000 1.091 90 I CB 1.502 39.282 38.000 -0.367 0.000 1.242 90 I HN 0.902 nan 8.210 nan 0.000 0.439 91 C N 7.956 127.295 119.300 0.066 0.000 2.499 91 C HA 0.696 5.154 4.460 -0.003 0.000 0.386 91 C C 0.046 175.106 174.990 0.116 0.000 1.293 91 C CA -0.455 58.614 59.018 0.086 0.000 1.884 91 C CB -0.814 26.967 27.740 0.069 0.000 2.509 91 C HN 0.816 nan 8.230 nan 0.000 0.566 92 I N 7.316 127.969 120.570 0.138 0.000 2.512 92 I HA 0.621 4.789 4.170 -0.003 0.000 0.287 92 I C 0.611 176.791 176.117 0.105 0.000 1.069 92 I CA 1.059 62.445 61.300 0.142 0.000 1.056 92 I CB 1.264 39.392 38.000 0.214 0.000 1.229 92 I HN 1.024 nan 8.210 nan 0.000 0.429 93 G N 6.760 115.609 108.800 0.081 0.000 3.594 93 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.285 93 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.285 93 G C -0.363 174.577 174.900 0.066 0.000 1.551 93 G CA 0.548 45.688 45.100 0.066 0.000 1.061 93 G HN 0.882 nan 8.290 nan 0.000 0.624 94 M N 0.926 120.568 119.600 0.070 0.000 2.324 94 M HA 0.820 5.299 4.480 -0.003 0.000 0.288 94 M C -0.710 175.630 176.300 0.067 0.000 1.097 94 M CA 0.170 55.514 55.300 0.073 0.000 0.928 94 M CB 2.126 34.775 32.600 0.081 0.000 1.648 94 M HN 1.942 nan 8.290 nan 0.000 0.460 95 A N 3.898 126.752 122.820 0.058 0.000 2.644 95 A HA 0.890 5.208 4.320 -0.003 0.000 0.343 95 A C -0.644 176.949 177.584 0.015 0.000 1.324 95 A CA -0.181 51.884 52.037 0.046 0.000 0.846 95 A CB -0.222 18.808 19.000 0.049 0.000 1.128 95 A HN 1.133 nan 8.150 nan 0.000 0.484 96 A N 1.399 124.217 122.820 -0.003 0.000 2.320 96 A HA 0.865 5.184 4.320 -0.003 0.000 0.334 96 A C 0.959 178.477 177.584 -0.110 0.000 1.147 96 A CA 0.399 52.383 52.037 -0.089 0.000 0.820 96 A CB 0.733 19.681 19.000 -0.086 0.000 1.218 96 A HN 2.128 nan 8.150 nan 0.000 0.482 97 S N -0.205 115.341 115.700 -0.256 0.000 4.110 97 S HA -0.265 4.204 4.470 -0.003 0.000 0.573 97 S C 1.594 176.203 174.600 0.015 0.000 1.936 97 S CA 1.761 59.858 58.200 -0.171 0.000 4.227 97 S CB -1.098 62.062 63.200 -0.067 0.000 0.327 97 S HN 0.835 nan 8.310 nan 0.000 0.532 98 M N 1.664 121.292 119.600 0.045 0.000 2.446 98 M HA -0.021 4.457 4.480 -0.003 0.000 0.263 98 M C 2.184 178.574 176.300 0.150 0.000 1.066 98 M CA 1.825 57.178 55.300 0.087 0.000 1.087 98 M CB -1.981 30.640 32.600 0.035 0.000 1.406 98 M HN 0.707 nan 8.290 nan 0.000 0.459 99 G N -0.044 108.811 108.800 0.090 0.000 2.404 99 G HA2 -0.081 3.878 3.960 -0.003 0.000 0.215 99 G HA3 -0.081 3.878 3.960 -0.003 0.000 0.215 99 G C 1.630 176.589 174.900 0.098 0.000 1.174 99 G CA 0.977 46.130 45.100 0.089 0.000 0.780 99 G HN 0.525 nan 8.290 nan 0.000 0.537 100 A N 0.222 123.088 122.820 0.076 0.000 1.933 100 A HA 0.065 4.383 4.320 -0.003 0.000 0.218 100 A C 2.160 179.812 177.584 0.112 0.000 1.175 100 A CA 1.482 53.560 52.037 0.068 0.000 0.628 100 A CB -0.541 18.475 19.000 0.026 0.000 0.814 100 A HN 0.377 nan 8.150 nan 0.000 0.444 101 F N 0.443 120.402 119.950 0.014 0.000 2.171 101 F HA -0.100 4.426 4.527 -0.003 0.000 0.300 101 F C 1.842 177.688 175.800 0.077 0.000 1.090 101 F CA 1.489 59.504 58.000 0.025 0.000 1.293 101 F CB -0.091 38.903 39.000 -0.009 0.000 1.013 101 F HN 0.134 nan 8.300 nan 0.000 0.486 102 L N -0.769 120.570 121.223 0.193 0.000 2.217 102 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 102 L C 2.297 179.193 176.870 0.044 0.000 1.107 102 L CA 0.345 55.272 54.840 0.145 0.000 0.783 102 L CB -0.653 41.509 42.059 0.172 0.000 0.919 102 L HN 0.239 nan 8.230 nan 0.000 0.442 103 L N 0.661 121.903 121.223 0.031 0.000 2.017 103 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 103 L C 2.530 179.374 176.870 -0.043 0.000 1.073 103 L CA 2.147 56.989 54.840 0.003 0.000 0.745 103 L CB -0.688 41.381 42.059 0.017 0.000 0.894 103 L HN 0.130 nan 8.230 nan 0.000 0.432 104 A N -1.063 121.712 122.820 -0.075 0.000 2.168 104 A HA 0.186 4.504 4.320 -0.003 0.000 0.215 104 A C 2.255 179.756 177.584 -0.139 0.000 1.152 104 A CA 1.018 52.989 52.037 -0.111 0.000 0.716 104 A CB -0.841 18.084 19.000 -0.124 0.000 0.794 104 A HN 0.523 nan 8.150 nan 0.000 0.465 105 A N -0.062 122.678 122.820 -0.132 0.000 2.167 105 A HA 0.401 4.719 4.320 -0.003 0.000 0.214 105 A C 1.503 179.032 177.584 -0.091 0.000 1.151 105 A CA 0.680 52.676 52.037 -0.067 0.000 0.735 105 A CB -0.898 18.150 19.000 0.080 0.000 0.802 105 A HN 0.671 nan 8.150 nan 0.000 0.467 106 G N -0.098 108.655 108.800 -0.079 0.000 2.614 106 G HA2 0.332 4.290 3.960 -0.003 0.000 0.239 106 G HA3 0.332 4.290 3.960 -0.003 0.000 0.239 106 G C -0.054 174.789 174.900 -0.095 0.000 1.240 106 G CA -0.121 44.932 45.100 -0.079 0.000 0.842 106 G HN 0.383 nan 8.290 nan 0.000 0.584 107 E N 0.253 120.402 120.200 -0.083 0.000 2.652 107 E HA 0.004 4.352 4.350 -0.003 0.000 0.255 107 E C 0.369 176.904 176.600 -0.107 0.000 0.952 107 E CA 0.212 56.561 56.400 -0.085 0.000 0.947 107 E CB 0.314 29.976 29.700 -0.063 0.000 0.912 107 E HN 0.253 nan 8.360 nan 0.000 0.489 108 K N 3.163 123.504 120.400 -0.099 0.000 2.491 108 K HA 0.223 4.542 4.320 -0.003 0.000 0.279 108 K C 1.028 177.555 176.600 -0.122 0.000 1.026 108 K CA 1.479 57.703 56.287 -0.106 0.000 1.070 108 K CB 0.087 32.538 32.500 -0.082 0.000 0.887 108 K HN 0.755 nan 8.250 nan 0.000 0.481 109 G N 2.943 111.649 108.800 -0.156 0.000 2.213 109 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.236 109 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.236 109 G C 0.355 175.095 174.900 -0.265 0.000 0.991 109 G CA 0.205 45.204 45.100 -0.169 0.000 0.629 109 G HN 0.493 nan 8.290 nan 0.000 0.517 110 K N 0.522 120.739 120.400 -0.304 0.000 2.726 110 K HA 0.402 4.721 4.320 -0.003 0.000 0.209 110 K C 0.528 176.744 176.600 -0.640 0.000 1.082 110 K CA -0.134 55.902 56.287 -0.418 0.000 1.081 110 K CB 0.567 33.046 32.500 -0.034 0.000 0.830 110 K HN 0.385 nan 8.250 nan 0.000 0.470 111 R N 0.812 120.911 120.500 -0.668 0.000 2.239 111 R HA 0.337 4.675 4.340 -0.003 0.000 0.332 111 R C -0.778 175.215 176.300 -0.511 0.000 0.988 111 R CA -0.486 55.354 56.100 -0.434 0.000 0.859 111 R CB 0.551 30.713 30.300 -0.230 0.000 1.148 111 R HN 0.053 nan 8.270 nan 0.000 0.482 112 Y N 0.728 120.978 120.300 -0.083 0.000 2.631 112 Y HA 0.814 5.363 4.550 -0.002 0.000 0.328 112 Y C 0.432 176.306 175.900 -0.044 0.000 1.118 112 Y CA -1.061 56.992 58.100 -0.077 0.000 1.206 112 Y CB 1.629 40.014 38.460 -0.126 0.000 1.337 112 Y HN 0.528 nan 8.280 nan 0.000 0.515 113 A N 0.383 123.309 122.820 0.177 0.000 2.610 113 A HA 0.714 5.032 4.320 -0.003 0.000 0.291 113 A C -1.957 175.688 177.584 0.102 0.000 1.086 113 A CA -0.813 51.290 52.037 0.110 0.000 0.677 113 A CB 1.047 20.092 19.000 0.076 0.000 1.278 113 A HN 0.647 nan 8.150 nan 0.000 0.414 114 L N 0.794 122.071 121.223 0.090 0.000 2.352 114 L HA 0.387 4.725 4.340 -0.003 0.000 0.269 114 L C -1.558 175.348 176.870 0.061 0.000 1.034 114 L CA -2.117 52.770 54.840 0.078 0.000 0.806 114 L CB 1.541 43.652 42.059 0.086 0.000 1.244 114 L HN 0.500 nan 8.230 nan 0.000 0.447 115 P HA -0.225 nan 4.420 nan 0.000 0.222 115 P C 0.248 177.570 177.300 0.038 0.000 1.159 115 P CA 1.782 64.907 63.100 0.041 0.000 0.920 115 P CB 0.088 31.812 31.700 0.039 0.000 0.793 116 N N -1.980 116.744 118.700 0.040 0.000 2.251 116 N HA 0.111 4.849 4.740 -0.003 0.000 0.217 116 N C -0.250 175.284 175.510 0.040 0.000 1.124 116 N CA -0.048 53.022 53.050 0.034 0.000 0.843 116 N CB 0.007 38.511 38.487 0.028 0.000 1.024 116 N HN 0.020 nan 8.380 nan 0.000 0.501 117 S N 0.740 116.469 115.700 0.049 0.000 2.584 117 S HA 0.148 4.616 4.470 -0.003 0.000 0.270 117 S C 0.244 174.877 174.600 0.053 0.000 1.346 117 S CA 0.006 58.240 58.200 0.057 0.000 1.018 117 S CB 0.884 64.124 63.200 0.066 0.000 0.899 117 S HN 0.206 nan 8.310 nan 0.000 0.542 118 E N 0.248 120.485 120.200 0.062 0.000 2.340 118 E HA 0.584 4.932 4.350 -0.003 0.000 0.273 118 E C -1.547 175.099 176.600 0.077 0.000 0.891 118 E CA -0.695 55.749 56.400 0.074 0.000 0.757 118 E CB 2.085 31.837 29.700 0.087 0.000 1.231 118 E HN 0.263 nan 8.360 nan 0.000 0.439 119 V N 2.855 122.811 119.914 0.070 0.000 2.735 119 V HA 0.519 4.638 4.120 -0.003 0.000 0.310 119 V C -0.564 175.527 176.094 -0.005 0.000 1.061 119 V CA -0.794 61.524 62.300 0.030 0.000 0.913 119 V CB 2.066 33.895 31.823 0.010 0.000 1.005 119 V HN 0.634 nan 8.190 nan 0.000 0.428 120 M N 6.662 126.202 119.600 -0.100 0.000 2.183 120 M HA 0.588 5.067 4.480 -0.003 0.000 0.277 120 M C -1.438 174.661 176.300 -0.335 0.000 0.995 120 M CA -0.393 54.721 55.300 -0.310 0.000 0.969 120 M CB 1.660 33.922 32.600 -0.562 0.000 1.659 120 M HN 0.792 nan 8.290 nan 0.000 0.462 121 I N 2.728 123.124 120.570 -0.290 0.000 2.607 121 I HA 0.808 4.977 4.170 -0.003 0.000 0.305 121 I C -0.765 175.274 176.117 -0.130 0.000 0.995 121 I CA -0.474 60.718 61.300 -0.179 0.000 1.148 121 I CB 2.126 40.083 38.000 -0.071 0.000 1.323 121 I HN 0.915 nan 8.210 nan 0.000 0.461 122 H N 1.728 120.733 119.070 -0.109 0.000 2.904 122 H HA 0.311 4.865 4.556 -0.003 0.000 0.290 122 H C -1.830 173.455 175.328 -0.071 0.000 1.437 122 H CA -1.286 54.699 56.048 -0.105 0.000 1.147 122 H CB 1.031 30.707 29.762 -0.142 0.000 1.824 122 H HN 0.794 nan 8.280 nan 0.000 0.505 123 Q N 0.456 120.218 119.800 -0.064 0.000 2.312 123 Q HA 0.484 4.823 4.340 -0.003 0.000 0.236 123 Q C -2.622 173.209 176.000 -0.281 0.000 0.965 123 Q CA -1.873 53.854 55.803 -0.127 0.000 0.894 123 Q CB 0.763 29.437 28.738 -0.107 0.000 1.225 123 Q HN 0.324 nan 8.270 nan 0.000 0.478 124 P HA 0.027 nan 4.420 nan 0.000 0.268 124 P C -1.039 176.143 177.300 -0.197 0.000 1.208 124 P CA 0.198 63.193 63.100 -0.174 0.000 0.777 124 P CB 0.436 32.063 31.700 -0.122 0.000 0.875 125 L N 1.086 122.210 121.223 -0.165 0.000 2.342 125 L HA 0.884 5.223 4.340 -0.003 0.000 0.271 125 L C 0.772 177.594 176.870 -0.081 0.000 1.008 125 L CA -0.389 54.373 54.840 -0.131 0.000 0.818 125 L CB 2.173 44.158 42.059 -0.123 0.000 1.296 125 L HN 0.533 nan 8.230 nan 0.000 0.427 126 G N 0.060 108.822 108.800 -0.063 0.000 2.634 126 G HA2 0.718 4.676 3.960 -0.003 0.000 0.309 126 G HA3 0.718 4.676 3.960 -0.003 0.000 0.309 126 G C -1.589 173.289 174.900 -0.036 0.000 1.299 126 G CA -0.154 44.919 45.100 -0.046 0.000 0.798 126 G HN 0.850 nan 8.290 nan 0.000 0.490 127 G N -1.702 107.080 108.800 -0.030 0.000 2.718 127 G HA2 0.843 4.801 3.960 -0.003 0.000 0.295 127 G HA3 0.843 4.801 3.960 -0.003 0.000 0.295 127 G C -1.223 173.664 174.900 -0.021 0.000 1.421 127 G CA 0.401 45.487 45.100 -0.023 0.000 0.902 127 G HN 1.784 nan 8.290 nan 0.000 0.501 128 A N 0.761 123.570 122.820 -0.018 0.000 2.459 128 A HA 0.865 5.184 4.320 -0.003 0.000 0.296 128 A C -0.860 176.716 177.584 -0.013 0.000 1.039 128 A CA -0.494 51.533 52.037 -0.016 0.000 0.698 128 A CB 2.119 21.108 19.000 -0.018 0.000 1.261 128 A HN 0.719 nan 8.150 nan 0.000 0.405 129 Q N 1.023 120.816 119.800 -0.012 0.000 2.309 129 Q HA 0.599 4.937 4.340 -0.003 0.000 0.273 129 Q C -0.031 175.964 176.000 -0.009 0.000 1.040 129 Q CA 0.252 56.049 55.803 -0.010 0.000 0.834 129 Q CB 2.347 31.080 28.738 -0.008 0.000 1.345 129 Q HN 2.233 nan 8.270 nan 0.000 0.414 130 G N 1.820 110.615 108.800 -0.008 0.000 2.236 130 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.231 130 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.231 130 G C -1.264 173.631 174.900 -0.007 0.000 1.334 130 G CA -0.896 44.200 45.100 -0.007 0.000 1.137 130 G HN 0.529 nan 8.290 nan 0.000 0.482 131 Q N 0.286 120.082 119.800 -0.007 0.000 2.373 131 Q HA 0.482 4.821 4.340 -0.003 0.000 0.255 131 Q C 1.761 177.757 176.000 -0.007 0.000 0.980 131 Q CA 0.200 56.000 55.803 -0.006 0.000 0.882 131 Q CB 1.340 30.075 28.738 -0.006 0.000 1.249 131 Q HN 1.137 nan 8.270 nan 0.000 0.438 132 A N 2.216 125.031 122.820 -0.007 0.000 1.958 132 A HA -0.243 4.076 4.320 -0.003 0.000 0.221 132 A C 2.014 179.593 177.584 -0.008 0.000 1.178 132 A CA 2.447 54.479 52.037 -0.008 0.000 0.642 132 A CB -0.785 18.211 19.000 -0.007 0.000 0.816 132 A HN 0.840 nan 8.150 nan 0.000 0.453 133 T N -0.464 114.086 114.554 -0.008 0.000 2.833 133 T HA -0.114 4.234 4.350 -0.003 0.000 0.269 133 T C 1.723 176.418 174.700 -0.009 0.000 1.054 133 T CA 1.703 63.799 62.100 -0.008 0.000 1.135 133 T CB -0.189 68.674 68.868 -0.007 0.000 0.869 133 T HN 0.710 nan 8.240 nan 0.000 0.466 134 E N 0.315 120.510 120.200 -0.009 0.000 2.112 134 E HA 0.086 4.434 4.350 -0.003 0.000 0.190 134 E C 2.119 178.713 176.600 -0.011 0.000 0.979 134 E CA 0.545 56.939 56.400 -0.010 0.000 0.814 134 E CB -0.072 29.623 29.700 -0.009 0.000 0.762 134 E HN 0.448 nan 8.360 nan 0.000 0.460 135 I N 1.311 121.874 120.570 -0.011 0.000 2.315 135 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 135 I C 2.599 178.707 176.117 -0.014 0.000 1.117 135 I CA 1.078 62.371 61.300 -0.013 0.000 1.404 135 I CB -0.188 37.805 38.000 -0.012 0.000 1.071 135 I HN 0.162 nan 8.210 nan 0.000 0.419 136 E N 1.731 121.924 120.200 -0.013 0.000 2.072 136 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 136 E C 2.359 178.950 176.600 -0.015 0.000 0.985 136 E CA 1.136 57.528 56.400 -0.013 0.000 0.801 136 E CB 0.026 29.719 29.700 -0.011 0.000 0.750 136 E HN 0.457 nan 8.360 nan 0.000 0.452 137 I N 1.030 121.592 120.570 -0.014 0.000 2.264 137 I HA -0.274 3.895 4.170 -0.003 0.000 0.248 137 I C 2.569 178.675 176.117 -0.018 0.000 1.111 137 I CA 1.088 62.380 61.300 -0.015 0.000 1.382 137 I CB -0.330 37.662 38.000 -0.013 0.000 1.060 137 I HN 0.196 nan 8.210 nan 0.000 0.418 138 A N 0.640 123.449 122.820 -0.018 0.000 1.872 138 A HA -0.072 4.246 4.320 -0.003 0.000 0.214 138 A C 2.565 180.134 177.584 -0.025 0.000 1.187 138 A CA 1.552 53.576 52.037 -0.022 0.000 0.614 138 A CB -0.789 18.199 19.000 -0.021 0.000 0.826 138 A HN 0.401 nan 8.150 nan 0.000 0.442 139 A N 0.133 122.939 122.820 -0.023 0.000 1.865 139 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 139 A C 2.115 179.684 177.584 -0.026 0.000 1.191 139 A CA 1.964 53.986 52.037 -0.025 0.000 0.623 139 A CB -0.569 18.418 19.000 -0.022 0.000 0.826 139 A HN 0.523 nan 8.150 nan 0.000 0.444 140 K N -0.999 119.388 120.400 -0.022 0.000 2.074 140 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 140 K C 2.420 179.005 176.600 -0.026 0.000 1.048 140 K CA 1.641 57.914 56.287 -0.022 0.000 0.926 140 K CB -0.216 32.273 32.500 -0.018 0.000 0.713 140 K HN 0.468 nan 8.250 nan 0.000 0.444 141 R N 1.150 121.634 120.500 -0.027 0.000 2.075 141 R HA -0.061 4.278 4.340 -0.003 0.000 0.232 141 R C 2.280 178.557 176.300 -0.039 0.000 1.126 141 R CA 1.106 57.188 56.100 -0.031 0.000 0.963 141 R CB -0.194 30.088 30.300 -0.029 0.000 0.858 141 R HN 0.226 nan 8.270 nan 0.000 0.435 142 I N 0.784 121.329 120.570 -0.041 0.000 2.439 142 I HA -0.219 3.949 4.170 -0.003 0.000 0.251 142 I C 1.749 177.834 176.117 -0.052 0.000 1.139 142 I CA 0.901 62.170 61.300 -0.051 0.000 1.438 142 I CB 0.139 38.108 38.000 -0.052 0.000 1.085 142 I HN 0.255 nan 8.210 nan 0.000 0.427 143 L N 0.030 121.228 121.223 -0.042 0.000 2.141 143 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 143 L C 2.389 179.236 176.870 -0.039 0.000 1.094 143 L CA 0.901 55.717 54.840 -0.039 0.000 0.763 143 L CB -0.363 41.677 42.059 -0.031 0.000 0.908 143 L HN 0.329 nan 8.230 nan 0.000 0.437 144 L N -0.511 120.689 121.223 -0.038 0.000 2.072 144 L HA -0.188 4.151 4.340 -0.003 0.000 0.205 144 L C 2.473 179.314 176.870 -0.049 0.000 1.079 144 L CA 1.151 55.969 54.840 -0.037 0.000 0.752 144 L CB -0.109 41.931 42.059 -0.032 0.000 0.906 144 L HN 0.271 nan 8.230 nan 0.000 0.436 145 L N -0.635 120.552 121.223 -0.061 0.000 2.079 145 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 145 L C 2.791 179.602 176.870 -0.099 0.000 1.081 145 L CA 1.151 55.940 54.840 -0.085 0.000 0.752 145 L CB -0.601 41.402 42.059 -0.093 0.000 0.896 145 L HN 0.305 nan 8.230 nan 0.000 0.433 146 R N 0.244 120.696 120.500 -0.080 0.000 2.096 146 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 146 R C 1.702 177.970 176.300 -0.054 0.000 1.127 146 R CA 1.823 57.879 56.100 -0.074 0.000 0.968 146 R CB -0.155 30.109 30.300 -0.060 0.000 0.861 146 R HN 0.369 nan 8.270 nan 0.000 0.440 147 D N 0.352 120.727 120.400 -0.042 0.000 2.117 147 D HA -0.154 4.485 4.640 -0.003 0.000 0.198 147 D C 1.730 178.016 176.300 -0.024 0.000 0.982 147 D CA 1.064 55.048 54.000 -0.026 0.000 0.828 147 D CB -0.105 40.682 40.800 -0.021 0.000 0.967 147 D HN 0.257 nan 8.370 nan 0.000 0.464 148 K N 0.645 121.020 120.400 -0.041 0.000 2.002 148 K HA -0.085 4.234 4.320 -0.003 0.000 0.209 148 K C 2.299 178.872 176.600 -0.046 0.000 1.048 148 K CA 0.727 56.989 56.287 -0.040 0.000 0.930 148 K CB -0.156 32.308 32.500 -0.060 0.000 0.714 148 K HN 0.058 nan 8.250 nan 0.000 0.438 149 L N 1.135 122.290 121.223 -0.113 0.000 2.012 149 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 149 L C 2.254 179.148 176.870 0.040 0.000 1.073 149 L CA 1.223 55.965 54.840 -0.163 0.000 0.748 149 L CB -0.732 41.130 42.059 -0.329 0.000 0.891 149 L HN 0.288 nan 8.230 nan 0.000 0.431 150 N N 0.402 119.113 118.700 0.018 0.000 2.069 150 N HA -0.189 4.549 4.740 -0.003 0.000 0.191 150 N C 1.765 177.314 175.510 0.066 0.000 1.031 150 N CA 1.333 54.416 53.050 0.055 0.000 0.852 150 N CB -0.208 38.294 38.487 0.026 0.000 1.018 150 N HN 0.321 nan 8.380 nan 0.000 0.423 151 K N 0.381 120.808 120.400 0.044 0.000 2.063 151 K HA -0.049 4.270 4.320 -0.003 0.000 0.208 151 K C 1.973 178.610 176.600 0.062 0.000 1.048 151 K CA 0.895 57.206 56.287 0.041 0.000 0.928 151 K CB -0.166 32.350 32.500 0.027 0.000 0.713 151 K HN -0.000 nan 8.250 nan 0.000 0.442 152 V N 1.870 121.844 119.914 0.100 0.000 2.427 152 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 152 V C 2.218 178.366 176.094 0.090 0.000 1.051 152 V CA 1.310 63.682 62.300 0.120 0.000 1.048 152 V CB -0.326 31.616 31.823 0.198 0.000 0.666 152 V HN 0.333 nan 8.190 nan 0.000 0.456 153 L N -0.022 121.299 121.223 0.164 0.000 2.056 153 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 153 L C 2.635 179.527 176.870 0.037 0.000 1.078 153 L CA 1.689 56.592 54.840 0.105 0.000 0.749 153 L CB -0.540 41.645 42.059 0.209 0.000 0.901 153 L HN 0.387 nan 8.230 nan 0.000 0.433 154 A N -0.203 122.639 122.820 0.037 0.000 1.933 154 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 154 A C 1.999 179.569 177.584 -0.023 0.000 1.175 154 A CA 1.765 53.797 52.037 -0.007 0.000 0.628 154 A CB -0.409 18.590 19.000 -0.001 0.000 0.814 154 A HN 0.548 nan 8.150 nan 0.000 0.444 155 E N -0.698 119.500 120.200 -0.004 0.000 2.072 155 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 155 E C 2.283 178.868 176.600 -0.026 0.000 0.985 155 E CA 0.834 57.229 56.400 -0.009 0.000 0.801 155 E CB -0.129 29.579 29.700 0.014 0.000 0.750 155 E HN 0.363 nan 8.360 nan 0.000 0.452 156 R N 0.338 120.817 120.500 -0.034 0.000 2.075 156 R HA -0.066 4.272 4.340 -0.003 0.000 0.232 156 R C 2.576 178.839 176.300 -0.063 0.000 1.126 156 R CA 1.848 57.914 56.100 -0.057 0.000 0.963 156 R CB -1.369 28.872 30.300 -0.099 0.000 0.858 156 R HN 0.354 nan 8.270 nan 0.000 0.435 157 T N -3.155 111.361 114.554 -0.064 0.000 3.043 157 T HA 0.150 4.499 4.350 -0.003 0.000 0.263 157 T C 1.475 176.104 174.700 -0.118 0.000 1.094 157 T CA 0.973 63.019 62.100 -0.090 0.000 1.127 157 T CB 0.131 68.924 68.868 -0.125 0.000 0.905 157 T HN 0.422 nan 8.240 nan 0.000 0.490 158 G N 0.566 109.306 108.800 -0.100 0.000 2.157 158 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.248 158 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.248 158 G C -0.122 174.703 174.900 -0.124 0.000 0.979 158 G CA 0.192 45.236 45.100 -0.094 0.000 0.650 158 G HN 0.826 nan 8.290 nan 0.000 0.529 159 Q N 1.314 121.008 119.800 -0.177 0.000 2.259 159 Q HA 0.558 4.896 4.340 -0.003 0.000 0.246 159 Q C -1.968 173.960 176.000 -0.121 0.000 0.920 159 Q CA -1.900 53.772 55.803 -0.219 0.000 0.895 159 Q CB 1.321 29.802 28.738 -0.429 0.000 1.220 159 Q HN 0.273 nan 8.270 nan 0.000 0.439 160 P HA -0.084 nan 4.420 nan 0.000 0.271 160 P C 0.323 177.606 177.300 -0.027 0.000 1.216 160 P CA -0.181 62.891 63.100 -0.047 0.000 0.771 160 P CB 0.861 32.539 31.700 -0.036 0.000 0.864 161 L N 4.122 125.337 121.223 -0.012 0.000 2.034 161 L HA -0.239 4.099 4.340 -0.003 0.000 0.217 161 L C 2.313 179.190 176.870 0.012 0.000 1.077 161 L CA 2.224 57.066 54.840 0.004 0.000 0.769 161 L CB -1.416 40.646 42.059 0.004 0.000 0.890 161 L HN 0.562 nan 8.230 nan 0.000 0.435 162 E N -1.163 119.041 120.200 0.006 0.000 2.160 162 E HA -0.197 4.151 4.350 -0.003 0.000 0.195 162 E C 1.954 178.568 176.600 0.024 0.000 0.991 162 E CA 1.647 58.054 56.400 0.012 0.000 0.810 162 E CB -0.033 29.671 29.700 0.006 0.000 0.742 162 E HN 0.481 nan 8.360 nan 0.000 0.466 163 V N 0.525 120.453 119.914 0.023 0.000 2.407 163 V HA -0.199 3.920 4.120 -0.003 0.000 0.245 163 V C 2.212 178.367 176.094 0.101 0.000 1.041 163 V CA 1.065 63.395 62.300 0.051 0.000 1.040 163 V CB -0.290 31.545 31.823 0.020 0.000 0.671 163 V HN 0.242 nan 8.190 nan 0.000 0.455 164 I N 0.421 121.043 120.570 0.087 0.000 2.127 164 I HA -0.255 3.913 4.170 -0.003 0.000 0.241 164 I C 2.437 178.611 176.117 0.095 0.000 1.075 164 I CA 1.587 62.967 61.300 0.134 0.000 1.334 164 I CB -0.712 37.346 38.000 0.098 0.000 1.040 164 I HN 0.374 nan 8.210 nan 0.000 0.405 165 E N -0.195 120.039 120.200 0.057 0.000 2.048 165 E HA -0.331 4.018 4.350 -0.003 0.000 0.202 165 E C 2.434 179.055 176.600 0.035 0.000 1.021 165 E CA 1.820 58.241 56.400 0.036 0.000 0.825 165 E CB -0.283 29.430 29.700 0.022 0.000 0.756 165 E HN 0.338 nan 8.360 nan 0.000 0.454 166 R N 0.570 121.095 120.500 0.041 0.000 2.096 166 R HA -0.139 4.200 4.340 -0.003 0.000 0.235 166 R C 1.577 177.902 176.300 0.042 0.000 1.127 166 R CA 1.658 57.780 56.100 0.037 0.000 0.968 166 R CB 0.124 30.447 30.300 0.039 0.000 0.861 166 R HN 0.103 nan 8.270 nan 0.000 0.440 167 D N -1.071 119.369 120.400 0.068 0.000 2.317 167 D HA -0.072 4.566 4.640 -0.003 0.000 0.211 167 D C 1.240 177.548 176.300 0.015 0.000 0.966 167 D CA 1.441 55.471 54.000 0.050 0.000 0.876 167 D CB 0.228 41.088 40.800 0.101 0.000 0.927 167 D HN 0.409 nan 8.370 nan 0.000 0.519 168 T N -2.610 111.963 114.554 0.031 0.000 3.069 168 T HA 0.023 4.371 4.350 -0.003 0.000 0.252 168 T C 1.308 176.013 174.700 0.008 0.000 1.053 168 T CA -0.141 61.972 62.100 0.023 0.000 0.964 168 T CB 0.512 69.405 68.868 0.042 0.000 1.005 168 T HN -0.193 nan 8.240 nan 0.000 0.532 169 D N 1.905 122.307 120.400 0.003 0.000 2.116 169 D HA -0.096 4.542 4.640 -0.003 0.000 0.193 169 D C 0.981 177.272 176.300 -0.015 0.000 0.998 169 D CA 1.228 55.223 54.000 -0.008 0.000 0.836 169 D CB 0.256 41.055 40.800 -0.001 0.000 0.951 169 D HN 0.383 nan 8.370 nan 0.000 0.449 170 R N -0.035 120.462 120.500 -0.005 0.000 2.888 170 R HA 0.237 4.575 4.340 -0.003 0.000 0.266 170 R C -1.030 175.268 176.300 -0.003 0.000 1.020 170 R CA -0.889 55.210 56.100 -0.001 0.000 0.963 170 R CB 1.077 31.383 30.300 0.009 0.000 1.197 170 R HN 0.032 nan 8.270 nan 0.000 0.481 171 D N 1.877 122.278 120.400 0.001 0.000 2.662 171 D HA -0.113 4.526 4.640 -0.003 0.000 0.237 171 D C -0.217 175.970 176.300 -0.188 0.000 1.154 171 D CA 1.099 55.031 54.000 -0.113 0.000 0.861 171 D CB 0.096 40.827 40.800 -0.115 0.000 1.146 171 D HN 0.370 nan 8.370 nan 0.000 0.518 172 N N 3.187 121.715 118.700 -0.286 0.000 2.621 172 N HA 0.145 4.883 4.740 -0.003 0.000 0.237 172 N C -0.926 174.407 175.510 -0.295 0.000 0.997 172 N CA -0.585 52.338 53.050 -0.211 0.000 0.918 172 N CB 0.348 38.732 38.487 -0.171 0.000 1.122 172 N HN 0.042 nan 8.380 nan 0.000 0.510 173 F N 2.332 122.243 119.950 -0.064 0.000 2.427 173 F HA 0.355 4.880 4.527 -0.003 0.000 0.352 173 F C 0.651 176.408 175.800 -0.072 0.000 1.100 173 F CA -0.108 57.853 58.000 -0.064 0.000 1.191 173 F CB 1.041 40.017 39.000 -0.041 0.000 1.128 173 F HN 0.134 nan 8.300 nan 0.000 0.533 174 K N 1.462 121.923 120.400 0.102 0.000 2.375 174 K HA 0.484 4.803 4.320 -0.003 0.000 0.249 174 K C -0.481 176.149 176.600 0.051 0.000 0.942 174 K CA -0.959 55.347 56.287 0.032 0.000 0.806 174 K CB 2.150 34.617 32.500 -0.054 0.000 1.227 174 K HN 0.674 nan 8.250 nan 0.000 0.430 175 S N 0.423 116.145 115.700 0.036 0.000 2.634 175 S HA 0.247 4.715 4.470 -0.003 0.000 0.261 175 S C 1.228 175.848 174.600 0.034 0.000 1.271 175 S CA -0.075 58.146 58.200 0.035 0.000 0.985 175 S CB 1.298 64.514 63.200 0.027 0.000 0.968 175 S HN 0.698 nan 8.310 nan 0.000 0.568 176 A N 0.472 123.313 122.820 0.036 0.000 1.972 176 A HA -0.022 4.296 4.320 -0.003 0.000 0.219 176 A C 1.966 179.571 177.584 0.036 0.000 1.169 176 A CA 1.648 53.708 52.037 0.038 0.000 0.635 176 A CB -1.093 17.932 19.000 0.041 0.000 0.810 176 A HN 0.878 nan 8.150 nan 0.000 0.446 177 E N 0.315 120.534 120.200 0.032 0.000 2.047 177 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 177 E C 1.920 178.543 176.600 0.038 0.000 0.987 177 E CA 1.511 57.930 56.400 0.031 0.000 0.799 177 E CB -0.315 29.400 29.700 0.026 0.000 0.752 177 E HN 0.749 nan 8.360 nan 0.000 0.449 178 E N 0.544 120.766 120.200 0.036 0.000 2.085 178 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 178 E C 2.062 178.700 176.600 0.062 0.000 0.994 178 E CA 1.065 57.490 56.400 0.041 0.000 0.801 178 E CB -0.233 29.475 29.700 0.014 0.000 0.743 178 E HN 0.277 nan 8.360 nan 0.000 0.453 179 A N 1.142 123.989 122.820 0.046 0.000 1.972 179 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 179 A C 2.153 179.788 177.584 0.085 0.000 1.169 179 A CA 1.066 53.141 52.037 0.064 0.000 0.635 179 A CB -0.459 18.565 19.000 0.040 0.000 0.810 179 A HN 0.221 nan 8.150 nan 0.000 0.446 180 L N -0.007 121.251 121.223 0.059 0.000 2.005 180 L HA -0.109 4.230 4.340 -0.003 0.000 0.207 180 L C 2.311 179.214 176.870 0.054 0.000 1.072 180 L CA 2.786 57.650 54.840 0.041 0.000 0.744 180 L CB -0.737 41.339 42.059 0.029 0.000 0.895 180 L HN 0.497 nan 8.230 nan 0.000 0.433 181 E N -1.401 118.841 120.200 0.070 0.000 2.130 181 E HA -0.333 4.016 4.350 -0.003 0.000 0.196 181 E C 2.099 178.769 176.600 0.116 0.000 0.998 181 E CA 1.752 58.198 56.400 0.078 0.000 0.806 181 E CB -0.554 29.195 29.700 0.083 0.000 0.738 181 E HN 0.611 nan 8.360 nan 0.000 0.459 182 Y N -0.702 119.596 120.300 -0.004 0.000 2.457 182 Y HA 0.122 4.671 4.550 -0.003 0.000 0.292 182 Y C 1.516 177.408 175.900 -0.013 0.000 1.125 182 Y CA 1.534 59.631 58.100 -0.005 0.000 1.254 182 Y CB 0.446 38.905 38.460 -0.002 0.000 1.012 182 Y HN 0.214 nan 8.280 nan 0.000 0.555 183 G N -0.699 108.146 108.800 0.074 0.000 2.144 183 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 183 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 183 G C 0.851 175.761 174.900 0.017 0.000 0.988 183 G CA 0.339 45.435 45.100 -0.006 0.000 0.659 183 G HN 0.383 nan 8.290 nan 0.000 0.522 184 L N 0.120 121.394 121.223 0.085 0.000 2.240 184 L HA 0.357 4.695 4.340 -0.003 0.000 0.211 184 L C 1.668 178.536 176.870 -0.004 0.000 1.106 184 L CA 1.419 56.294 54.840 0.058 0.000 0.793 184 L CB -0.188 41.928 42.059 0.095 0.000 0.927 184 L HN 0.637 nan 8.230 nan 0.000 0.446 185 I N -6.114 114.449 120.570 -0.012 0.000 3.074 185 I HA 0.369 4.537 4.170 -0.003 0.000 0.310 185 I C -0.315 175.756 176.117 -0.076 0.000 1.153 185 I CA -0.807 60.458 61.300 -0.058 0.000 0.993 185 I CB 1.898 39.878 38.000 -0.033 0.000 1.237 185 I HN -0.227 nan 8.210 nan 0.000 0.443 186 D N 1.077 121.391 120.400 -0.145 0.000 2.323 186 D HA 0.110 4.748 4.640 -0.003 0.000 0.218 186 D C 0.158 176.406 176.300 -0.088 0.000 0.973 186 D CA 1.024 54.943 54.000 -0.136 0.000 0.890 186 D CB 0.799 41.472 40.800 -0.211 0.000 1.011 186 D HN 0.478 nan 8.370 nan 0.000 0.499 187 K N 0.410 120.762 120.400 -0.081 0.000 2.527 187 K HA 0.431 4.750 4.320 -0.003 0.000 0.260 187 K C -1.601 175.074 176.600 0.124 0.000 0.937 187 K CA -0.568 55.748 56.287 0.048 0.000 0.826 187 K CB 2.314 34.896 32.500 0.135 0.000 1.359 187 K HN -0.211 nan 8.250 nan 0.000 0.434 188 I N 5.038 125.664 120.570 0.093 0.000 2.312 188 I HA 0.221 4.389 4.170 -0.003 0.000 0.290 188 I C -0.167 175.994 176.117 0.072 0.000 1.008 188 I CA -0.770 60.580 61.300 0.083 0.000 1.226 188 I CB 0.963 38.990 38.000 0.045 0.000 1.371 188 I HN 0.401 nan 8.210 nan 0.000 0.468 189 L N 6.611 127.879 121.223 0.075 0.000 2.331 189 L HA 0.260 4.598 4.340 -0.003 0.000 0.278 189 L C 0.837 177.720 176.870 0.022 0.000 1.106 189 L CA 0.203 55.051 54.840 0.014 0.000 0.824 189 L CB 1.146 43.178 42.059 -0.045 0.000 1.142 189 L HN 0.705 nan 8.230 nan 0.000 0.443 190 T N -0.186 114.368 114.554 0.001 0.000 3.182 190 T HA 0.134 4.482 4.350 -0.003 0.000 0.244 190 T C 0.561 175.359 174.700 0.163 0.000 0.981 190 T CA 0.049 62.166 62.100 0.029 0.000 1.182 190 T CB 0.103 68.911 68.868 -0.101 0.000 1.043 190 T HN 0.519 nan 8.240 nan 0.000 0.424 191 H N -0.149 118.926 119.070 0.009 0.000 2.495 191 H HA 0.540 5.095 4.556 -0.002 0.000 0.350 191 H C 1.191 176.519 175.328 -0.001 0.000 1.202 191 H CA -0.516 55.535 56.048 0.005 0.000 1.322 191 H CB 1.173 30.939 29.762 0.007 0.000 1.544 191 H HN 0.132 nan 8.280 nan 0.000 0.565 192 L N 0.851 122.142 121.223 0.113 0.000 2.675 192 L HA 0.085 4.423 4.340 -0.003 0.000 0.238 192 L C 1.548 178.442 176.870 0.041 0.000 1.155 192 L CA 1.872 56.736 54.840 0.039 0.000 0.881 192 L CB -2.137 39.919 42.059 -0.005 0.000 1.008 192 L HN 0.931 nan 8.230 nan 0.000 0.443 193 E N -2.670 117.582 120.200 0.087 0.000 2.541 193 E HA 0.221 4.569 4.350 -0.003 0.000 0.219 193 E C 1.821 178.468 176.600 0.079 0.000 0.922 193 E CA 1.243 57.690 56.400 0.079 0.000 1.095 193 E CB -1.163 28.588 29.700 0.085 0.000 1.112 193 E HN 1.137 nan 8.360 nan 0.000 0.516 194 H N -0.729 118.383 119.070 0.070 0.000 2.489 194 H HA 0.019 4.574 4.556 -0.003 0.000 0.293 194 H C 1.461 176.778 175.328 -0.017 0.000 1.066 194 H CA 1.139 57.201 56.048 0.023 0.000 1.305 194 H CB -0.477 29.278 29.762 -0.012 0.000 1.386 194 H HN 0.570 nan 8.280 nan 0.000 0.551 195 H N 0.417 119.389 119.070 -0.163 0.000 2.652 195 H HA 0.095 4.649 4.556 -0.003 0.000 0.349 195 H C 1.468 176.708 175.328 -0.147 0.000 1.099 195 H CA 0.199 56.043 56.048 -0.339 0.000 1.417 195 H CB 0.765 30.296 29.762 -0.385 0.000 1.457 195 H HN 0.801 nan 8.280 nan 0.000 0.568 196 H N 2.643 121.812 119.070 0.165 0.000 2.521 196 H HA -0.095 4.460 4.556 -0.002 0.000 0.286 196 H C 1.685 177.164 175.328 0.252 0.000 1.034 196 H CA 1.442 57.607 56.048 0.195 0.000 1.278 196 H CB -0.324 29.526 29.762 0.147 0.000 1.386 196 H HN 0.623 nan 8.280 nan 0.000 0.567 197 H N 0.725 119.797 119.070 0.002 0.000 2.457 197 H HA -0.073 4.481 4.556 -0.002 0.000 0.297 197 H C 0.363 175.684 175.328 -0.011 0.000 1.092 197 H CA 1.932 57.929 56.048 -0.083 0.000 1.309 197 H CB -0.065 29.403 29.762 -0.490 0.000 1.382 197 H HN 0.843 nan 8.280 nan 0.000 0.535 198 H N 0.000 119.169 119.070 0.164 0.000 2.539 198 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 198 H CA 0.000 56.116 56.048 0.113 0.000 1.023 198 H CB 0.000 29.811 29.762 0.081 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496