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_B 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 0.000 176.087 176.117 -0.050 0.000 1.063 3 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 3 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 4 P HA 0.533 nan 4.420 nan 0.000 0.271 4 P C 0.218 177.488 177.300 -0.051 0.000 1.233 4 P CA 0.724 63.789 63.100 -0.059 0.000 0.789 4 P CB 0.732 32.392 31.700 -0.067 0.000 0.951 5 T N -2.856 111.684 114.554 -0.023 0.000 2.923 5 T HA 0.486 4.801 4.350 -0.059 0.000 0.281 5 T C -0.107 174.599 174.700 0.010 0.000 0.995 5 T CA -0.732 61.368 62.100 0.001 0.000 0.985 5 T CB 0.955 69.825 68.868 0.003 0.000 1.114 5 T HN 0.131 nan 8.240 nan 0.000 0.548 6 V N 1.157 121.101 119.914 0.050 0.000 2.464 6 V HA 0.481 4.565 4.120 -0.059 0.000 0.255 6 V C 1.125 177.264 176.094 0.075 0.000 0.946 6 V CA -0.565 61.774 62.300 0.065 0.000 0.988 6 V CB -0.459 31.422 31.823 0.096 0.000 1.210 6 V HN 1.136 nan 8.190 nan 0.000 0.523 17 Y N 0.332 120.626 120.300 -0.011 0.000 2.650 17 Y HA 0.689 5.204 4.550 -0.058 0.000 0.331 17 Y C 0.257 176.146 175.900 -0.017 0.000 1.082 17 Y CA -0.746 57.349 58.100 -0.009 0.000 1.171 17 Y CB 1.370 39.825 38.460 -0.007 0.000 1.326 17 Y HN 0.739 nan 8.280 nan 0.000 0.513 18 D N 0.133 120.669 120.400 0.226 0.000 2.168 18 D HA 0.165 4.770 4.640 -0.059 0.000 0.246 18 D C 0.856 177.167 176.300 0.019 0.000 1.050 18 D CA -0.314 53.744 54.000 0.096 0.000 0.857 18 D CB 1.134 42.010 40.800 0.128 0.000 1.169 18 D HN 0.435 nan 8.370 nan 0.000 0.453 19 I N 4.023 124.520 120.570 -0.122 0.000 2.113 19 I HA -0.334 3.801 4.170 -0.059 0.000 0.242 19 I C 1.104 177.085 176.117 -0.225 0.000 1.057 19 I CA 1.884 63.039 61.300 -0.241 0.000 1.314 19 I CB -0.448 37.296 38.000 -0.426 0.000 1.022 19 I HN 0.576 nan 8.210 nan 0.000 0.408 20 Y N 0.278 120.570 120.300 -0.014 0.000 2.224 20 Y HA -0.157 4.358 4.550 -0.058 0.000 0.289 20 Y C 2.797 178.682 175.900 -0.025 0.000 1.146 20 Y CA 1.439 59.528 58.100 -0.019 0.000 1.182 20 Y CB -1.284 37.175 38.460 -0.001 0.000 0.983 20 Y HN 0.155 nan 8.280 nan 0.000 0.524 21 S N -0.265 115.510 115.700 0.125 0.000 2.383 21 S HA -0.187 4.248 4.470 -0.059 0.000 0.227 21 S C 2.066 176.576 174.600 -0.149 0.000 1.026 21 S CA 1.278 59.508 58.200 0.050 0.000 0.981 21 S CB -0.245 63.047 63.200 0.153 0.000 0.818 21 S HN 0.270 nan 8.310 nan 0.000 0.472 22 R N 1.499 121.881 120.500 -0.197 0.000 2.081 22 R HA 0.041 4.346 4.340 -0.059 0.000 0.235 22 R C 1.796 177.967 176.300 -0.215 0.000 1.131 22 R CA 1.312 57.204 56.100 -0.347 0.000 0.960 22 R CB -1.047 29.139 30.300 -0.190 0.000 0.856 22 R HN 0.288 nan 8.270 nan 0.000 0.436 23 L N 0.222 121.382 121.223 -0.104 0.000 2.201 23 L HA -0.013 4.292 4.340 -0.059 0.000 0.212 23 L C 2.073 178.935 176.870 -0.013 0.000 1.105 23 L CA 1.035 55.842 54.840 -0.055 0.000 0.775 23 L CB -0.752 41.296 42.059 -0.020 0.000 0.913 23 L HN 0.234 nan 8.230 nan 0.000 0.440 24 L N -0.471 120.757 121.223 0.008 0.000 2.191 24 L HA -0.195 4.109 4.340 -0.059 0.000 0.212 24 L C 2.466 179.372 176.870 0.060 0.000 1.103 24 L CA 1.621 56.502 54.840 0.069 0.000 0.769 24 L CB -0.558 41.563 42.059 0.103 0.000 0.908 24 L HN 0.200 nan 8.230 nan 0.000 0.438 25 K N -0.711 119.667 120.400 -0.038 0.000 2.097 25 K HA -0.160 4.125 4.320 -0.059 0.000 0.206 25 K C 0.604 177.191 176.600 -0.022 0.000 1.049 25 K CA 1.551 57.810 56.287 -0.046 0.000 0.933 25 K CB 0.004 32.385 32.500 -0.198 0.000 0.717 25 K HN 0.321 nan 8.250 nan 0.000 0.442 26 D N 0.721 121.101 120.400 -0.033 0.000 2.370 26 D HA 0.058 4.662 4.640 -0.059 0.000 0.230 26 D C -0.553 175.750 176.300 0.006 0.000 1.143 26 D CA 0.141 54.127 54.000 -0.023 0.000 0.834 26 D CB 0.120 40.889 40.800 -0.051 0.000 0.944 26 D HN 0.143 nan 8.370 nan 0.000 0.504 27 R N -0.213 120.303 120.500 0.027 0.000 3.422 27 R HA -0.176 4.129 4.340 -0.059 0.000 0.267 27 R C -0.420 175.923 176.300 0.071 0.000 1.074 27 R CA 0.454 56.583 56.100 0.048 0.000 0.718 27 R CB -2.168 28.157 30.300 0.041 0.000 1.157 27 R HN 0.309 nan 8.270 nan 0.000 0.440 28 I N 1.286 121.905 120.570 0.082 0.000 2.406 28 I HA 0.423 4.558 4.170 -0.059 0.000 0.290 28 I C 0.371 176.575 176.117 0.144 0.000 0.999 28 I CA -0.828 60.550 61.300 0.131 0.000 1.124 28 I CB 1.685 39.755 38.000 0.118 0.000 1.289 28 I HN 0.041 nan 8.210 nan 0.000 0.441 29 I N 6.616 127.289 120.570 0.173 0.000 2.389 29 I HA 0.358 4.493 4.170 -0.059 0.000 0.288 29 I C -0.499 175.723 176.117 0.176 0.000 0.999 29 I CA -0.652 60.735 61.300 0.146 0.000 1.129 29 I CB 1.603 39.674 38.000 0.118 0.000 1.288 29 I HN 0.347 nan 8.210 nan 0.000 0.444 30 M N 7.327 127.006 119.600 0.131 0.000 2.063 30 M HA 0.301 4.746 4.480 -0.059 0.000 0.348 30 M C -0.739 175.587 176.300 0.044 0.000 1.180 30 M CA -0.759 54.615 55.300 0.123 0.000 1.059 30 M CB 1.159 33.816 32.600 0.095 0.000 1.544 30 M HN 0.310 nan 8.290 nan 0.000 0.447 31 L N 4.005 125.278 121.223 0.083 0.000 2.287 31 L HA 0.639 4.943 4.340 -0.059 0.000 0.280 31 L C 0.435 177.330 176.870 0.042 0.000 1.055 31 L CA 0.310 55.177 54.840 0.044 0.000 0.863 31 L CB 0.619 42.718 42.059 0.066 0.000 1.245 31 L HN 0.810 nan 8.230 nan 0.000 0.432 32 G N 2.565 111.364 108.800 -0.002 0.000 4.637 32 G HA2 0.478 4.402 3.960 -0.059 0.000 0.294 32 G HA3 0.478 4.402 3.960 -0.059 0.000 0.294 32 G C -0.326 174.575 174.900 0.002 0.000 1.215 32 G CA 0.463 45.570 45.100 0.012 0.000 0.943 32 G HN 0.797 nan 8.290 nan 0.000 0.572 33 S N -1.406 114.296 115.700 0.004 0.000 2.672 33 S HA 0.794 5.229 4.470 -0.059 0.000 0.271 33 S C -0.088 174.521 174.600 0.015 0.000 1.171 33 S CA -0.249 57.954 58.200 0.005 0.000 0.817 33 S CB 1.177 64.370 63.200 -0.012 0.000 1.150 33 S HN 1.103 nan 8.310 nan 0.000 0.478 34 A N 0.552 123.382 122.820 0.016 0.000 2.466 34 A HA 0.552 4.837 4.320 -0.059 0.000 0.238 34 A C 0.100 177.695 177.584 0.018 0.000 1.074 34 A CA -0.402 51.648 52.037 0.020 0.000 0.774 34 A CB -0.628 18.384 19.000 0.020 0.000 1.015 34 A HN 0.744 nan 8.150 nan 0.000 0.498 35 I N 2.341 122.925 120.570 0.023 0.000 2.301 35 I HA 0.279 4.414 4.170 -0.059 0.000 0.292 35 I C -0.456 175.670 176.117 0.016 0.000 1.046 35 I CA -0.342 60.972 61.300 0.023 0.000 1.282 35 I CB 0.593 38.614 38.000 0.034 0.000 1.409 35 I HN 0.830 nan 8.210 nan 0.000 0.484 36 D N 2.822 123.230 120.400 0.012 0.000 2.687 36 D HA 0.246 4.851 4.640 -0.059 0.000 0.264 36 D C 0.263 176.568 176.300 0.009 0.000 1.091 36 D CA -0.636 53.368 54.000 0.008 0.000 1.123 36 D CB 0.655 41.458 40.800 0.006 0.000 1.407 36 D HN 0.169 nan 8.370 nan 0.000 0.591 37 D N -0.967 119.437 120.400 0.006 0.000 2.182 37 D HA -0.125 4.480 4.640 -0.059 0.000 0.201 37 D C 1.290 177.595 176.300 0.008 0.000 0.986 37 D CA 0.952 54.956 54.000 0.007 0.000 0.847 37 D CB -0.068 40.734 40.800 0.003 0.000 0.942 37 D HN 0.303 nan 8.370 nan 0.000 0.467 38 N N 0.071 118.775 118.700 0.006 0.000 2.080 38 N HA -0.096 4.609 4.740 -0.059 0.000 0.189 38 N C 2.044 177.557 175.510 0.005 0.000 1.036 38 N CA 0.644 53.697 53.050 0.004 0.000 0.846 38 N CB -0.437 38.050 38.487 0.001 0.000 1.015 38 N HN 0.081 nan 8.380 nan 0.000 0.423 39 V N 2.010 121.927 119.914 0.004 0.000 2.392 39 V HA -0.217 3.868 4.120 -0.059 0.000 0.249 39 V C 2.445 178.549 176.094 0.017 0.000 1.059 39 V CA 1.890 64.192 62.300 0.004 0.000 1.051 39 V CB -0.888 30.938 31.823 0.005 0.000 0.658 39 V HN 0.315 nan 8.190 nan 0.000 0.455 40 A N -0.514 122.319 122.820 0.023 0.000 1.929 40 A HA -0.212 4.073 4.320 -0.059 0.000 0.216 40 A C 2.171 179.776 177.584 0.034 0.000 1.176 40 A CA 1.786 53.844 52.037 0.034 0.000 0.628 40 A CB -0.728 18.292 19.000 0.033 0.000 0.816 40 A HN 0.631 nan 8.150 nan 0.000 0.444 41 N N -0.615 118.100 118.700 0.025 0.000 2.216 41 N HA -0.134 4.571 4.740 -0.059 0.000 0.183 41 N C 2.017 177.544 175.510 0.029 0.000 1.017 41 N CA 1.195 54.260 53.050 0.026 0.000 0.861 41 N CB 0.002 38.499 38.487 0.017 0.000 0.986 41 N HN 0.453 nan 8.380 nan 0.000 0.428 42 S N 0.687 116.400 115.700 0.022 0.000 2.357 42 S HA 0.016 4.450 4.470 -0.059 0.000 0.221 42 S C 1.992 176.614 174.600 0.036 0.000 1.031 42 S CA 0.530 58.742 58.200 0.019 0.000 0.982 42 S CB -0.178 63.024 63.200 0.003 0.000 0.853 42 S HN 0.283 nan 8.310 nan 0.000 0.458 43 I N 1.036 121.631 120.570 0.040 0.000 2.315 43 I HA -0.092 4.043 4.170 -0.059 0.000 0.248 43 I C 2.293 178.455 176.117 0.076 0.000 1.117 43 I CA 0.805 62.139 61.300 0.058 0.000 1.404 43 I CB -0.346 37.688 38.000 0.057 0.000 1.071 43 I HN 0.211 nan 8.210 nan 0.000 0.419 44 V N 0.173 120.129 119.914 0.071 0.000 2.427 44 V HA -0.249 3.836 4.120 -0.059 0.000 0.248 44 V C 2.499 178.650 176.094 0.096 0.000 1.051 44 V CA 2.030 64.380 62.300 0.083 0.000 1.048 44 V CB -0.273 31.591 31.823 0.069 0.000 0.666 44 V HN 0.372 nan 8.190 nan 0.000 0.456 45 S N -0.858 114.892 115.700 0.084 0.000 2.402 45 S HA -0.215 4.220 4.470 -0.059 0.000 0.229 45 S C 1.931 176.615 174.600 0.141 0.000 1.021 45 S CA 1.242 59.499 58.200 0.095 0.000 0.974 45 S CB -0.209 63.025 63.200 0.056 0.000 0.800 45 S HN 0.656 nan 8.310 nan 0.000 0.484 46 Q N 0.533 120.412 119.800 0.131 0.000 2.119 46 Q HA 0.039 4.344 4.340 -0.059 0.000 0.201 46 Q C 2.115 178.248 176.000 0.222 0.000 0.972 46 Q CA 0.919 56.838 55.803 0.193 0.000 0.847 46 Q CB -0.282 28.540 28.738 0.140 0.000 0.903 46 Q HN 0.463 nan 8.270 nan 0.000 0.433 47 L N -0.087 121.227 121.223 0.151 0.000 2.027 47 L HA -0.214 4.091 4.340 -0.059 0.000 0.206 47 L C 2.151 179.090 176.870 0.114 0.000 1.074 47 L CA 0.631 55.541 54.840 0.118 0.000 0.745 47 L CB -0.322 41.798 42.059 0.102 0.000 0.898 47 L HN 0.228 nan 8.230 nan 0.000 0.433 48 L N -0.932 120.377 121.223 0.144 0.000 1.994 48 L HA -0.253 4.052 4.340 -0.059 0.000 0.208 48 L C 2.350 179.304 176.870 0.140 0.000 1.071 48 L CA 1.814 56.737 54.840 0.138 0.000 0.745 48 L CB -0.894 41.258 42.059 0.154 0.000 0.892 48 L HN 0.128 nan 8.230 nan 0.000 0.431 49 F N -0.084 119.893 119.950 0.045 0.000 2.043 49 F HA -0.286 4.205 4.527 -0.060 0.000 0.297 49 F C 2.254 178.073 175.800 0.031 0.000 1.121 49 F CA 1.753 59.775 58.000 0.038 0.000 1.199 49 F CB -0.689 38.335 39.000 0.040 0.000 0.968 49 F HN -0.037 nan 8.300 nan 0.000 0.478 50 L N 0.174 121.257 121.223 -0.233 0.000 2.013 50 L HA -0.280 4.025 4.340 -0.059 0.000 0.212 50 L C 2.838 179.567 176.870 -0.236 0.000 1.073 50 L CA 1.531 56.172 54.840 -0.333 0.000 0.753 50 L CB -1.409 40.602 42.059 -0.079 0.000 0.890 50 L HN 0.339 nan 8.230 nan 0.000 0.432 51 A N -0.212 122.541 122.820 -0.112 0.000 1.940 51 A HA -0.191 4.094 4.320 -0.059 0.000 0.219 51 A C 2.472 179.993 177.584 -0.106 0.000 1.176 51 A CA 1.875 53.859 52.037 -0.089 0.000 0.631 51 A CB -0.634 18.334 19.000 -0.053 0.000 0.814 51 A HN 0.458 nan 8.150 nan 0.000 0.446 52 A N -0.834 121.920 122.820 -0.110 0.000 1.929 52 A HA -0.056 4.229 4.320 -0.059 0.000 0.216 52 A C 1.964 179.464 177.584 -0.140 0.000 1.176 52 A CA 1.396 53.381 52.037 -0.086 0.000 0.628 52 A CB -0.322 18.667 19.000 -0.018 0.000 0.816 52 A HN 0.439 nan 8.150 nan 0.000 0.444 53 E N -0.067 119.964 120.200 -0.281 0.000 2.031 53 E HA -0.125 4.190 4.350 -0.059 0.000 0.193 53 E C -0.180 176.322 176.600 -0.163 0.000 0.994 53 E CA 1.239 57.465 56.400 -0.288 0.000 0.800 53 E CB 0.009 29.403 29.700 -0.510 0.000 0.752 53 E HN 0.548 nan 8.360 nan 0.000 0.447 54 D N -1.423 118.888 120.400 -0.149 0.000 2.318 54 D HA 0.062 4.667 4.640 -0.059 0.000 0.233 54 D C -2.244 174.006 176.300 -0.084 0.000 1.348 54 D CA -1.339 52.604 54.000 -0.095 0.000 0.983 54 D CB 1.418 42.170 40.800 -0.080 0.000 1.416 54 D HN -0.172 nan 8.370 nan 0.000 0.558 55 P HA -0.084 nan 4.420 nan 0.000 0.228 55 P C 0.753 178.017 177.300 -0.059 0.000 1.151 55 P CA 0.715 63.772 63.100 -0.072 0.000 0.770 55 P CB 0.820 32.476 31.700 -0.074 0.000 0.786 56 E N 0.089 120.259 120.200 -0.051 0.000 2.102 56 E HA 0.041 4.356 4.350 -0.059 0.000 0.190 56 E C 0.878 177.458 176.600 -0.033 0.000 0.971 56 E CA 0.527 56.903 56.400 -0.041 0.000 0.821 56 E CB -0.239 29.439 29.700 -0.037 0.000 0.777 56 E HN 0.321 nan 8.360 nan 0.000 0.460 57 K N 1.923 122.303 120.400 -0.033 0.000 2.380 57 K HA 0.078 4.363 4.320 -0.059 0.000 0.267 57 K C 0.601 177.200 176.600 -0.002 0.000 0.990 57 K CA 0.206 56.480 56.287 -0.021 0.000 0.946 57 K CB 0.717 33.205 32.500 -0.019 0.000 0.937 57 K HN 0.102 nan 8.250 nan 0.000 0.491 58 E N 1.118 121.332 120.200 0.023 0.000 2.376 58 E HA 0.315 4.630 4.350 -0.059 0.000 0.254 58 E C -0.123 176.529 176.600 0.087 0.000 1.213 58 E CA -0.349 56.093 56.400 0.069 0.000 0.945 58 E CB 0.747 30.523 29.700 0.127 0.000 1.057 58 E HN 0.335 nan 8.360 nan 0.000 0.479 59 I N 0.585 121.217 120.570 0.104 0.000 2.619 59 I HA 0.163 4.298 4.170 -0.059 0.000 0.292 59 I C -0.788 175.397 176.117 0.114 0.000 1.100 59 I CA -0.517 60.839 61.300 0.094 0.000 1.043 59 I CB 2.269 40.307 38.000 0.064 0.000 1.239 59 I HN 0.245 nan 8.210 nan 0.000 0.420 60 S N 5.603 121.363 115.700 0.101 0.000 2.437 60 S HA 0.547 4.982 4.470 -0.059 0.000 0.305 60 S C -0.704 173.939 174.600 0.071 0.000 1.109 60 S CA -0.419 57.823 58.200 0.070 0.000 1.099 60 S CB 1.433 64.649 63.200 0.026 0.000 1.004 60 S HN 0.370 nan 8.310 nan 0.000 0.475 61 L N 4.929 126.163 121.223 0.018 0.000 2.324 61 L HA 0.478 4.783 4.340 -0.059 0.000 0.274 61 L C -1.578 175.291 176.870 -0.001 0.000 1.012 61 L CA -0.432 54.442 54.840 0.056 0.000 0.859 61 L CB -0.007 42.089 42.059 0.060 0.000 1.224 61 L HN 0.576 nan 8.230 nan 0.000 0.429 62 Y N 5.443 125.789 120.300 0.077 0.000 2.436 62 Y HA 0.376 4.889 4.550 -0.062 0.000 0.336 62 Y C 0.263 176.203 175.900 0.067 0.000 1.049 62 Y CA 0.369 58.514 58.100 0.075 0.000 1.294 62 Y CB 0.581 39.078 38.460 0.063 0.000 1.179 62 Y HN 0.417 nan 8.280 nan 0.000 0.520 63 I N 4.012 124.679 120.570 0.162 0.000 2.406 63 I HA 0.275 4.410 4.170 -0.059 0.000 0.290 63 I C -0.538 175.651 176.117 0.120 0.000 0.999 63 I CA -0.661 60.713 61.300 0.124 0.000 1.124 63 I CB 1.503 39.556 38.000 0.088 0.000 1.289 63 I HN 0.556 nan 8.210 nan 0.000 0.441 64 N N 4.563 123.323 118.700 0.102 0.000 2.732 64 N HA 0.305 5.010 4.740 -0.059 0.000 0.247 64 N C -1.444 174.105 175.510 0.063 0.000 1.305 64 N CA -0.291 52.810 53.050 0.084 0.000 0.762 64 N CB 1.170 39.711 38.487 0.090 0.000 1.361 64 N HN 0.666 nan 8.380 nan 0.000 0.545 65 S N 1.785 117.519 115.700 0.056 0.000 2.550 65 S HA 0.630 5.065 4.470 -0.059 0.000 0.270 65 S C -2.544 172.078 174.600 0.038 0.000 1.145 65 S CA -0.962 57.265 58.200 0.045 0.000 0.852 65 S CB 2.332 65.558 63.200 0.043 0.000 1.119 65 S HN 0.181 nan 8.310 nan 0.000 0.465 66 P HA 0.292 nan 4.420 nan 0.000 0.241 66 P C 1.015 178.324 177.300 0.014 0.000 1.191 66 P CA 1.244 64.360 63.100 0.026 0.000 0.771 66 P CB -0.301 31.421 31.700 0.036 0.000 0.929 67 G N -1.126 107.688 108.800 0.024 0.000 2.428 67 G HA2 0.277 4.202 3.960 -0.059 0.000 0.202 67 G HA3 0.277 4.202 3.960 -0.059 0.000 0.202 67 G C -0.216 174.703 174.900 0.031 0.000 1.247 67 G CA -0.294 44.823 45.100 0.029 0.000 1.020 67 G HN 0.599 nan 8.290 nan 0.000 0.529 68 G N -1.637 107.181 108.800 0.030 0.000 2.513 68 G HA2 0.586 4.511 3.960 -0.059 0.000 0.182 68 G HA3 0.586 4.511 3.960 -0.059 0.000 0.182 68 G C 0.202 175.106 174.900 0.006 0.000 1.190 68 G CA 0.953 46.065 45.100 0.020 0.000 0.987 68 G HN 2.270 nan 8.290 nan 0.000 0.479 69 S N -0.218 115.481 115.700 -0.002 0.000 2.549 69 S HA 0.282 4.716 4.470 -0.059 0.000 0.286 69 S C 1.770 176.346 174.600 -0.039 0.000 1.314 69 S CA 0.040 58.229 58.200 -0.018 0.000 1.062 69 S CB 0.089 63.281 63.200 -0.013 0.000 0.865 69 S HN 0.464 nan 8.310 nan 0.000 0.498 70 I N 3.780 124.310 120.570 -0.065 0.000 2.252 70 I HA -0.148 3.987 4.170 -0.059 0.000 0.245 70 I C 2.712 178.768 176.117 -0.101 0.000 1.102 70 I CA 1.584 62.814 61.300 -0.117 0.000 1.385 70 I CB -0.728 37.189 38.000 -0.137 0.000 1.064 70 I HN 0.869 nan 8.210 nan 0.000 0.414 71 T N -0.829 113.686 114.554 -0.066 0.000 2.867 71 T HA -0.051 4.264 4.350 -0.059 0.000 0.268 71 T C 1.930 176.619 174.700 -0.019 0.000 1.057 71 T CA 0.940 63.014 62.100 -0.044 0.000 1.136 71 T CB -0.342 68.506 68.868 -0.033 0.000 0.874 71 T HN 0.324 nan 8.240 nan 0.000 0.466 72 A N 1.741 124.554 122.820 -0.013 0.000 1.897 72 A HA 0.339 4.624 4.320 -0.059 0.000 0.215 72 A C 2.713 180.315 177.584 0.030 0.000 1.181 72 A CA 1.415 53.458 52.037 0.009 0.000 0.620 72 A CB -1.521 17.484 19.000 0.009 0.000 0.821 72 A HN 0.590 nan 8.150 nan 0.000 0.443 73 G N -0.766 108.044 108.800 0.018 0.000 2.421 73 G HA2 -0.177 3.747 3.960 -0.059 0.000 0.216 73 G HA3 -0.177 3.747 3.960 -0.059 0.000 0.216 73 G C 1.459 176.427 174.900 0.113 0.000 1.171 73 G CA 1.268 46.404 45.100 0.060 0.000 0.775 73 G HN 0.314 nan 8.290 nan 0.000 0.543 74 M N 1.318 120.939 119.600 0.035 0.000 2.213 74 M HA 0.084 4.529 4.480 -0.059 0.000 0.263 74 M C 2.917 179.315 176.300 0.163 0.000 1.062 74 M CA 0.899 56.258 55.300 0.099 0.000 1.105 74 M CB -1.271 31.317 32.600 -0.020 0.000 1.385 74 M HN 0.320 nan 8.290 nan 0.000 0.417 75 A N 0.287 123.163 122.820 0.094 0.000 1.933 75 A HA -0.116 4.169 4.320 -0.059 0.000 0.218 75 A C 2.289 179.938 177.584 0.109 0.000 1.175 75 A CA 1.292 53.375 52.037 0.077 0.000 0.628 75 A CB -0.702 18.324 19.000 0.044 0.000 0.814 75 A HN 0.457 nan 8.150 nan 0.000 0.444 76 I N -2.291 118.360 120.570 0.134 0.000 2.233 76 I HA -0.201 3.934 4.170 -0.059 0.000 0.243 76 I C 2.430 178.651 176.117 0.174 0.000 1.093 76 I CA 1.492 62.875 61.300 0.138 0.000 1.380 76 I CB -0.453 37.629 38.000 0.137 0.000 1.067 76 I HN 0.527 nan 8.210 nan 0.000 0.413 77 Y N 2.249 122.626 120.300 0.129 0.000 2.030 77 Y HA -0.373 4.142 4.550 -0.059 0.000 0.274 77 Y C 2.256 178.228 175.900 0.120 0.000 1.153 77 Y CA 2.114 60.308 58.100 0.158 0.000 1.115 77 Y CB -0.381 38.249 38.460 0.283 0.000 0.969 77 Y HN 0.159 nan 8.280 nan 0.000 0.488 78 D N -0.790 119.778 120.400 0.280 0.000 2.158 78 D HA -0.168 4.437 4.640 -0.059 0.000 0.197 78 D C 2.117 178.462 176.300 0.075 0.000 0.995 78 D CA 1.986 56.073 54.000 0.144 0.000 0.846 78 D CB -0.432 40.448 40.800 0.134 0.000 0.941 78 D HN 0.437 nan 8.370 nan 0.000 0.456 79 T N 0.207 114.814 114.554 0.089 0.000 2.904 79 T HA -0.047 4.268 4.350 -0.059 0.000 0.267 79 T C 2.086 176.859 174.700 0.122 0.000 1.059 79 T CA 0.631 62.820 62.100 0.149 0.000 1.137 79 T CB -0.033 68.910 68.868 0.125 0.000 0.879 79 T HN 0.164 nan 8.240 nan 0.000 0.467 80 M N 0.935 120.546 119.600 0.018 0.000 2.086 80 M HA -0.111 4.334 4.480 -0.059 0.000 0.261 80 M C 2.574 178.836 176.300 -0.063 0.000 1.067 80 M CA 1.342 56.621 55.300 -0.036 0.000 1.116 80 M CB -0.289 32.251 32.600 -0.100 0.000 1.348 80 M HN 0.146 nan 8.290 nan 0.000 0.407 81 Q N -0.659 119.069 119.800 -0.120 0.000 2.172 81 Q HA -0.099 4.206 4.340 -0.059 0.000 0.200 81 Q C 1.930 177.950 176.000 0.034 0.000 0.964 81 Q CA 1.296 57.045 55.803 -0.090 0.000 0.855 81 Q CB -0.746 27.904 28.738 -0.147 0.000 0.918 81 Q HN 0.482 nan 8.270 nan 0.000 0.444 82 F N 2.576 122.487 119.950 -0.065 0.000 2.186 82 F HA -0.025 4.467 4.527 -0.059 0.000 0.299 82 F C 1.214 177.001 175.800 -0.022 0.000 1.090 82 F CA 0.143 58.126 58.000 -0.029 0.000 1.307 82 F CB 0.011 39.006 39.000 -0.009 0.000 1.019 82 F HN -0.012 nan 8.300 nan 0.000 0.489 83 I N -1.140 119.356 120.570 -0.123 0.000 2.581 83 I HA 0.147 4.281 4.170 -0.059 0.000 0.288 83 I C 1.512 177.526 176.117 -0.171 0.000 1.047 83 I CA -0.632 60.538 61.300 -0.216 0.000 1.374 83 I CB 1.023 38.980 38.000 -0.072 0.000 1.423 83 I HN -0.023 nan 8.210 nan 0.000 0.549 84 K N 3.534 123.826 120.400 -0.181 0.000 2.032 84 K HA 0.019 4.304 4.320 -0.059 0.000 0.209 84 K C -1.308 175.243 176.600 -0.082 0.000 1.048 84 K CA 0.813 57.024 56.287 -0.126 0.000 0.927 84 K CB -1.253 31.177 32.500 -0.116 0.000 0.712 84 K HN 0.600 nan 8.250 nan 0.000 0.441 85 P HA -0.068 nan 4.420 nan 0.000 0.267 85 P C -1.047 176.236 177.300 -0.027 0.000 1.201 85 P CA 0.706 63.783 63.100 -0.039 0.000 0.775 85 P CB 0.456 32.138 31.700 -0.031 0.000 0.854 86 K N 1.065 121.460 120.400 -0.007 0.000 2.205 86 K HA 0.362 4.647 4.320 -0.059 0.000 0.279 86 K C -0.773 175.846 176.600 0.031 0.000 1.027 86 K CA -0.716 55.571 56.287 -0.001 0.000 0.932 86 K CB 0.915 33.416 32.500 0.002 0.000 1.032 86 K HN 0.157 nan 8.250 nan 0.000 0.466 87 V N 2.426 122.350 119.914 0.017 0.000 2.328 87 V HA 0.104 4.189 4.120 -0.059 0.000 0.278 87 V C 0.122 176.248 176.094 0.054 0.000 1.021 87 V CA -0.525 61.797 62.300 0.038 0.000 0.838 87 V CB 1.242 33.072 31.823 0.012 0.000 0.999 87 V HN 0.730 nan 8.190 nan 0.000 0.447 88 S N 4.141 119.913 115.700 0.120 0.000 2.554 88 S HA 0.641 5.076 4.470 -0.059 0.000 0.278 88 S C 0.155 174.825 174.600 0.116 0.000 1.242 88 S CA -0.421 57.885 58.200 0.176 0.000 1.051 88 S CB 0.913 64.347 63.200 0.391 0.000 0.986 88 S HN 0.934 nan 8.310 nan 0.000 0.502 89 T N 2.411 117.020 114.554 0.091 0.000 2.807 89 T HA 0.696 5.011 4.350 -0.059 0.000 0.279 89 T C -0.731 174.009 174.700 0.067 0.000 0.993 89 T CA -0.716 61.408 62.100 0.039 0.000 0.970 89 T CB 0.734 69.610 68.868 0.013 0.000 0.950 89 T HN 0.360 nan 8.240 nan 0.000 0.441 90 I N 2.363 122.895 120.570 -0.064 0.000 2.411 90 I HA 0.342 4.476 4.170 -0.059 0.000 0.284 90 I C 0.276 176.401 176.117 0.012 0.000 1.012 90 I CA -0.713 60.546 61.300 -0.068 0.000 1.119 90 I CB 1.343 39.085 38.000 -0.429 0.000 1.261 90 I HN 0.869 nan 8.210 nan 0.000 0.448 91 C N 7.768 127.111 119.300 0.072 0.000 2.482 91 C HA 0.687 5.112 4.460 -0.059 0.000 0.378 91 C C -0.092 174.967 174.990 0.116 0.000 1.284 91 C CA -0.224 58.847 59.018 0.088 0.000 1.826 91 C CB -0.785 26.998 27.740 0.072 0.000 2.473 91 C HN 0.711 nan 8.230 nan 0.000 0.562 92 I N 6.667 127.318 120.570 0.136 0.000 2.499 92 I HA 0.714 4.848 4.170 -0.059 0.000 0.288 92 I C 0.661 176.841 176.117 0.105 0.000 1.048 92 I CA 1.646 63.030 61.300 0.140 0.000 1.062 92 I CB 1.425 39.546 38.000 0.202 0.000 1.238 92 I HN 1.127 nan 8.210 nan 0.000 0.426 93 G N 6.410 115.261 108.800 0.085 0.000 3.487 93 G HA2 -0.283 3.642 3.960 -0.059 0.000 0.295 93 G HA3 -0.283 3.642 3.960 -0.059 0.000 0.295 93 G C -0.119 174.824 174.900 0.071 0.000 1.454 93 G CA 0.524 45.666 45.100 0.070 0.000 1.039 93 G HN 0.962 nan 8.290 nan 0.000 0.624 94 M N 0.877 120.520 119.600 0.073 0.000 2.324 94 M HA 0.806 5.251 4.480 -0.059 0.000 0.288 94 M C -0.760 175.578 176.300 0.063 0.000 1.097 94 M CA 0.292 55.636 55.300 0.074 0.000 0.928 94 M CB 2.161 34.811 32.600 0.083 0.000 1.648 94 M HN 1.908 nan 8.290 nan 0.000 0.460 95 A N 3.865 126.716 122.820 0.052 0.000 2.431 95 A HA 0.924 5.209 4.320 -0.059 0.000 0.318 95 A C -0.805 176.780 177.584 0.001 0.000 1.330 95 A CA -0.141 51.920 52.037 0.039 0.000 0.804 95 A CB 0.063 19.090 19.000 0.046 0.000 1.135 95 A HN 1.158 nan 8.150 nan 0.000 0.483 96 A N 1.686 124.493 122.820 -0.020 0.000 2.350 96 A HA 0.912 5.197 4.320 -0.059 0.000 0.318 96 A C 0.826 178.344 177.584 -0.111 0.000 1.132 96 A CA 0.318 52.288 52.037 -0.112 0.000 0.811 96 A CB 0.775 19.692 19.000 -0.139 0.000 1.313 96 A HN 2.375 nan 8.150 nan 0.000 0.454 97 S N -0.632 114.928 115.700 -0.235 0.000 3.927 97 S HA -0.267 4.168 4.470 -0.059 0.000 0.618 97 S C 1.533 176.148 174.600 0.025 0.000 2.201 97 S CA 1.700 59.832 58.200 -0.114 0.000 4.160 97 S CB -1.051 62.140 63.200 -0.015 0.000 0.266 97 S HN 0.978 nan 8.310 nan 0.000 0.760 98 M N 1.748 121.376 119.600 0.046 0.000 2.435 98 M HA -0.046 4.399 4.480 -0.059 0.000 0.262 98 M C 2.205 178.596 176.300 0.152 0.000 1.065 98 M CA 2.018 57.368 55.300 0.083 0.000 1.076 98 M CB -2.283 30.331 32.600 0.025 0.000 1.403 98 M HN 0.726 nan 8.290 nan 0.000 0.454 99 G N -0.347 108.508 108.800 0.091 0.000 2.402 99 G HA2 -0.062 3.863 3.960 -0.059 0.000 0.216 99 G HA3 -0.062 3.863 3.960 -0.059 0.000 0.216 99 G C 1.639 176.598 174.900 0.098 0.000 1.162 99 G CA 1.008 46.161 45.100 0.088 0.000 0.777 99 G HN 0.540 nan 8.290 nan 0.000 0.539 100 A N 0.291 123.157 122.820 0.077 0.000 1.898 100 A HA 0.110 4.395 4.320 -0.059 0.000 0.216 100 A C 2.154 179.805 177.584 0.112 0.000 1.181 100 A CA 1.447 53.522 52.037 0.064 0.000 0.620 100 A CB -0.547 18.463 19.000 0.018 0.000 0.819 100 A HN 0.370 nan 8.150 nan 0.000 0.442 101 F N 0.694 120.655 119.950 0.019 0.000 2.095 101 F HA -0.185 4.307 4.527 -0.058 0.000 0.298 101 F C 1.943 177.797 175.800 0.089 0.000 1.104 101 F CA 1.894 59.916 58.000 0.037 0.000 1.232 101 F CB -0.226 38.780 39.000 0.010 0.000 0.987 101 F HN 0.143 nan 8.300 nan 0.000 0.475 102 L N -0.465 120.923 121.223 0.276 0.000 2.083 102 L HA -0.199 4.106 4.340 -0.059 0.000 0.209 102 L C 2.423 179.333 176.870 0.067 0.000 1.083 102 L CA 0.917 55.877 54.840 0.201 0.000 0.752 102 L CB -0.824 41.362 42.059 0.210 0.000 0.899 102 L HN 0.305 nan 8.230 nan 0.000 0.433 103 L N 0.577 121.831 121.223 0.051 0.000 2.012 103 L HA -0.161 4.144 4.340 -0.059 0.000 0.210 103 L C 2.529 179.382 176.870 -0.029 0.000 1.073 103 L CA 2.141 56.991 54.840 0.018 0.000 0.748 103 L CB -0.717 41.358 42.059 0.027 0.000 0.891 103 L HN 0.125 nan 8.230 nan 0.000 0.431 104 A N -0.812 121.972 122.820 -0.059 0.000 2.172 104 A HA 0.150 4.435 4.320 -0.059 0.000 0.216 104 A C 2.252 179.760 177.584 -0.127 0.000 1.154 104 A CA 1.125 53.103 52.037 -0.099 0.000 0.701 104 A CB -0.928 18.002 19.000 -0.118 0.000 0.789 104 A HN 0.581 nan 8.150 nan 0.000 0.465 105 A N -0.223 122.526 122.820 -0.117 0.000 2.208 105 A HA 0.440 4.725 4.320 -0.059 0.000 0.209 105 A C 1.451 178.973 177.584 -0.103 0.000 1.161 105 A CA 0.612 52.600 52.037 -0.082 0.000 0.782 105 A CB -0.843 18.174 19.000 0.028 0.000 0.816 105 A HN 0.658 nan 8.150 nan 0.000 0.477 106 G N -0.158 108.596 108.800 -0.078 0.000 2.664 106 G HA2 0.325 4.250 3.960 -0.059 0.000 0.242 106 G HA3 0.325 4.250 3.960 -0.059 0.000 0.242 106 G C -0.036 174.809 174.900 -0.092 0.000 1.225 106 G CA -0.131 44.926 45.100 -0.071 0.000 0.849 106 G HN 0.392 nan 8.290 nan 0.000 0.581 107 E N -0.146 120.007 120.200 -0.079 0.000 2.529 107 E HA 0.062 4.377 4.350 -0.059 0.000 0.259 107 E C 0.499 177.027 176.600 -0.121 0.000 0.966 107 E CA -0.107 56.239 56.400 -0.090 0.000 0.937 107 E CB 0.506 30.164 29.700 -0.070 0.000 0.923 107 E HN 0.300 nan 8.360 nan 0.000 0.468 108 K N 3.302 123.633 120.400 -0.116 0.000 2.484 108 K HA 0.234 4.519 4.320 -0.059 0.000 0.280 108 K C 0.979 177.482 176.600 -0.161 0.000 1.013 108 K CA 1.428 57.638 56.287 -0.129 0.000 1.029 108 K CB 0.053 32.492 32.500 -0.101 0.000 0.902 108 K HN 0.697 nan 8.250 nan 0.000 0.481 109 G N 3.878 112.559 108.800 -0.198 0.000 2.284 109 G HA2 -0.223 3.702 3.960 -0.059 0.000 0.230 109 G HA3 -0.223 3.702 3.960 -0.059 0.000 0.230 109 G C 0.189 174.872 174.900 -0.362 0.000 1.021 109 G CA 0.274 45.236 45.100 -0.231 0.000 0.619 109 G HN 0.540 nan 8.290 nan 0.000 0.510 110 K N 0.850 121.031 120.400 -0.366 0.000 2.593 110 K HA 0.313 4.597 4.320 -0.059 0.000 0.208 110 K C 0.501 176.744 176.600 -0.595 0.000 1.051 110 K CA -0.257 55.759 56.287 -0.450 0.000 1.111 110 K CB 0.651 33.103 32.500 -0.080 0.000 0.849 110 K HN 0.434 nan 8.250 nan 0.000 0.479 111 R N 0.929 121.048 120.500 -0.635 0.000 2.215 111 R HA 0.332 4.637 4.340 -0.059 0.000 0.337 111 R C -0.737 175.273 176.300 -0.483 0.000 1.010 111 R CA -0.395 55.471 56.100 -0.391 0.000 0.871 111 R CB 0.477 30.647 30.300 -0.217 0.000 1.134 111 R HN -0.001 nan 8.270 nan 0.000 0.477 112 Y N 0.632 120.896 120.300 -0.059 0.000 2.602 112 Y HA 0.771 5.290 4.550 -0.052 0.000 0.330 112 Y C 0.238 176.123 175.900 -0.026 0.000 1.114 112 Y CA -1.195 56.872 58.100 -0.054 0.000 1.182 112 Y CB 1.882 40.292 38.460 -0.084 0.000 1.305 112 Y HN 0.526 nan 8.280 nan 0.000 0.502 113 A N 1.294 124.227 122.820 0.187 0.000 2.517 113 A HA 0.640 4.925 4.320 -0.059 0.000 0.297 113 A C -1.872 175.780 177.584 0.113 0.000 1.050 113 A CA -0.682 51.426 52.037 0.119 0.000 0.694 113 A CB 1.007 20.055 19.000 0.081 0.000 1.277 113 A HN 0.501 nan 8.150 nan 0.000 0.400 114 L N 2.106 123.391 121.223 0.103 0.000 2.453 114 L HA 0.323 4.628 4.340 -0.059 0.000 0.261 114 L C -1.264 175.651 176.870 0.076 0.000 1.179 114 L CA -1.535 53.361 54.840 0.092 0.000 0.813 114 L CB -0.093 42.025 42.059 0.097 0.000 1.110 114 L HN 0.468 nan 8.230 nan 0.000 0.466 115 P HA -0.200 nan 4.420 nan 0.000 0.219 115 P C 0.270 177.599 177.300 0.049 0.000 1.158 115 P CA 1.736 64.869 63.100 0.055 0.000 0.895 115 P CB 0.205 31.936 31.700 0.053 0.000 0.792 116 N N -2.049 116.680 118.700 0.049 0.000 2.273 116 N HA 0.125 4.830 4.740 -0.059 0.000 0.231 116 N C -0.359 175.180 175.510 0.048 0.000 1.134 116 N CA -0.079 52.997 53.050 0.042 0.000 0.856 116 N CB 0.109 38.617 38.487 0.035 0.000 1.068 116 N HN -0.008 nan 8.380 nan 0.000 0.510 117 S N 0.608 116.342 115.700 0.057 0.000 2.600 117 S HA 0.184 4.618 4.470 -0.059 0.000 0.265 117 S C 0.274 174.911 174.600 0.062 0.000 1.325 117 S CA -0.112 58.127 58.200 0.064 0.000 1.002 117 S CB 1.085 64.329 63.200 0.072 0.000 0.921 117 S HN 0.209 nan 8.310 nan 0.000 0.554 118 E N 0.182 120.424 120.200 0.071 0.000 2.288 118 E HA 0.630 4.945 4.350 -0.059 0.000 0.268 118 E C -1.542 175.106 176.600 0.080 0.000 0.885 118 E CA -0.714 55.739 56.400 0.088 0.000 0.767 118 E CB 2.031 31.802 29.700 0.118 0.000 1.220 118 E HN 0.260 nan 8.360 nan 0.000 0.427 119 V N 2.941 122.896 119.914 0.068 0.000 2.760 119 V HA 0.473 4.558 4.120 -0.059 0.000 0.309 119 V C -0.656 175.404 176.094 -0.056 0.000 1.077 119 V CA -0.781 61.526 62.300 0.010 0.000 0.910 119 V CB 2.001 33.821 31.823 -0.005 0.000 1.008 119 V HN 0.634 nan 8.190 nan 0.000 0.424 120 M N 6.837 126.339 119.600 -0.164 0.000 2.267 120 M HA 0.652 5.097 4.480 -0.059 0.000 0.289 120 M C -1.601 174.476 176.300 -0.372 0.000 1.043 120 M CA -0.485 54.567 55.300 -0.413 0.000 0.928 120 M CB 1.851 33.987 32.600 -0.774 0.000 1.613 120 M HN 0.790 nan 8.290 nan 0.000 0.450 121 I N 2.562 122.932 120.570 -0.334 0.000 2.603 121 I HA 0.770 4.905 4.170 -0.059 0.000 0.300 121 I C -0.987 175.054 176.117 -0.127 0.000 1.017 121 I CA -0.552 60.630 61.300 -0.197 0.000 1.098 121 I CB 2.272 40.216 38.000 -0.093 0.000 1.279 121 I HN 0.917 nan 8.210 nan 0.000 0.437 122 H N 2.212 121.219 119.070 -0.105 0.000 2.950 122 H HA 0.340 4.862 4.556 -0.058 0.000 0.307 122 H C -1.754 173.539 175.328 -0.058 0.000 1.403 122 H CA -1.264 54.728 56.048 -0.093 0.000 1.145 122 H CB 1.229 30.919 29.762 -0.121 0.000 1.844 122 H HN 0.794 nan 8.280 nan 0.000 0.515 123 Q N 0.621 120.405 119.800 -0.027 0.000 2.417 123 Q HA 0.418 4.723 4.340 -0.059 0.000 0.241 123 Q C -2.514 173.347 176.000 -0.232 0.000 1.008 123 Q CA -1.743 54.001 55.803 -0.098 0.000 0.901 123 Q CB 0.361 29.046 28.738 -0.088 0.000 1.259 123 Q HN 0.342 nan 8.270 nan 0.000 0.489 124 P HA 0.051 nan 4.420 nan 0.000 0.270 124 P C -1.117 176.076 177.300 -0.178 0.000 1.227 124 P CA 0.036 63.047 63.100 -0.148 0.000 0.788 124 P CB 0.431 32.069 31.700 -0.103 0.000 0.926 125 L N 0.511 121.646 121.223 -0.146 0.000 2.370 125 L HA 0.845 5.150 4.340 -0.059 0.000 0.266 125 L C 0.674 177.499 176.870 -0.075 0.000 1.002 125 L CA -0.066 54.702 54.840 -0.120 0.000 0.818 125 L CB 2.312 44.298 42.059 -0.121 0.000 1.325 125 L HN 0.585 nan 8.230 nan 0.000 0.418 126 G N 0.214 108.978 108.800 -0.060 0.000 2.664 126 G HA2 0.757 4.682 3.960 -0.059 0.000 0.303 126 G HA3 0.757 4.682 3.960 -0.059 0.000 0.303 126 G C -1.432 173.447 174.900 -0.035 0.000 1.243 126 G CA -0.043 45.030 45.100 -0.044 0.000 0.826 126 G HN 0.877 nan 8.290 nan 0.000 0.498 127 G N -1.947 106.835 108.800 -0.029 0.000 2.646 127 G HA2 0.859 4.784 3.960 -0.059 0.000 0.291 127 G HA3 0.859 4.784 3.960 -0.059 0.000 0.291 127 G C -1.418 173.470 174.900 -0.021 0.000 1.445 127 G CA 0.405 45.491 45.100 -0.024 0.000 0.814 127 G HN 1.973 nan 8.290 nan 0.000 0.495 128 A N -0.100 122.709 122.820 -0.018 0.000 2.513 128 A HA 0.796 5.081 4.320 -0.059 0.000 0.296 128 A C -1.096 176.480 177.584 -0.013 0.000 1.052 128 A CA -0.433 51.595 52.037 -0.016 0.000 0.714 128 A CB 2.233 21.223 19.000 -0.017 0.000 1.279 128 A HN 1.178 nan 8.150 nan 0.000 0.397 129 Q N 1.107 120.901 119.800 -0.011 0.000 2.423 129 Q HA 0.800 5.104 4.340 -0.059 0.000 0.278 129 Q C 0.032 176.027 176.000 -0.009 0.000 1.097 129 Q CA 0.610 56.407 55.803 -0.009 0.000 0.809 129 Q CB 1.978 30.711 28.738 -0.008 0.000 1.391 129 Q HN 2.634 nan 8.270 nan 0.000 0.428 130 G N 1.526 110.322 108.800 -0.008 0.000 2.280 130 G HA2 -0.051 3.874 3.960 -0.059 0.000 0.277 130 G HA3 -0.051 3.874 3.960 -0.059 0.000 0.277 130 G C -1.305 173.591 174.900 -0.007 0.000 1.288 130 G CA -0.596 44.500 45.100 -0.007 0.000 1.075 130 G HN 0.689 nan 8.290 nan 0.000 0.480 131 Q N 0.034 119.830 119.800 -0.007 0.000 2.417 131 Q HA 0.523 4.828 4.340 -0.059 0.000 0.241 131 Q C 1.787 177.782 176.000 -0.007 0.000 1.008 131 Q CA 0.071 55.870 55.803 -0.006 0.000 0.901 131 Q CB 1.268 30.003 28.738 -0.006 0.000 1.259 131 Q HN 1.217 nan 8.270 nan 0.000 0.489 132 A N 1.706 124.522 122.820 -0.007 0.000 1.903 132 A HA -0.256 4.029 4.320 -0.059 0.000 0.219 132 A C 2.072 179.651 177.584 -0.008 0.000 1.191 132 A CA 2.541 54.574 52.037 -0.007 0.000 0.638 132 A CB -1.102 17.894 19.000 -0.007 0.000 0.823 132 A HN 0.858 nan 8.150 nan 0.000 0.451 133 T N -0.298 114.251 114.554 -0.007 0.000 2.699 133 T HA -0.174 4.141 4.350 -0.059 0.000 0.268 133 T C 1.757 176.451 174.700 -0.009 0.000 1.036 133 T CA 1.869 63.965 62.100 -0.008 0.000 1.147 133 T CB -0.281 68.582 68.868 -0.007 0.000 0.862 133 T HN 0.706 nan 8.240 nan 0.000 0.446 134 E N 0.158 120.352 120.200 -0.009 0.000 2.107 134 E HA 0.048 4.363 4.350 -0.059 0.000 0.191 134 E C 2.136 178.729 176.600 -0.011 0.000 0.982 134 E CA 0.618 57.013 56.400 -0.010 0.000 0.809 134 E CB -0.134 29.561 29.700 -0.009 0.000 0.756 134 E HN 0.456 nan 8.360 nan 0.000 0.459 135 I N 1.146 121.710 120.570 -0.011 0.000 2.394 135 I HA -0.226 3.909 4.170 -0.059 0.000 0.251 135 I C 2.553 178.662 176.117 -0.013 0.000 1.136 135 I CA 0.954 62.247 61.300 -0.013 0.000 1.425 135 I CB -0.060 37.934 38.000 -0.011 0.000 1.079 135 I HN 0.147 nan 8.210 nan 0.000 0.425 136 E N 1.578 121.771 120.200 -0.012 0.000 2.047 136 E HA -0.209 4.106 4.350 -0.059 0.000 0.191 136 E C 2.353 178.945 176.600 -0.014 0.000 0.987 136 E CA 1.235 57.627 56.400 -0.012 0.000 0.799 136 E CB 0.021 29.714 29.700 -0.011 0.000 0.752 136 E HN 0.434 nan 8.360 nan 0.000 0.449 137 I N 1.132 121.694 120.570 -0.013 0.000 2.163 137 I HA -0.291 3.844 4.170 -0.059 0.000 0.243 137 I C 2.635 178.742 176.117 -0.017 0.000 1.085 137 I CA 1.207 62.499 61.300 -0.014 0.000 1.347 137 I CB -0.407 37.585 38.000 -0.013 0.000 1.044 137 I HN 0.198 nan 8.210 nan 0.000 0.408 138 A N 0.633 123.443 122.820 -0.018 0.000 1.933 138 A HA -0.130 4.154 4.320 -0.059 0.000 0.218 138 A C 2.536 180.106 177.584 -0.024 0.000 1.175 138 A CA 1.788 53.812 52.037 -0.021 0.000 0.628 138 A CB -0.774 18.214 19.000 -0.020 0.000 0.814 138 A HN 0.446 nan 8.150 nan 0.000 0.444 139 A N -0.189 122.618 122.820 -0.021 0.000 1.877 139 A HA -0.154 4.131 4.320 -0.059 0.000 0.216 139 A C 2.124 179.694 177.584 -0.023 0.000 1.186 139 A CA 1.801 53.825 52.037 -0.023 0.000 0.620 139 A CB -0.434 18.554 19.000 -0.019 0.000 0.822 139 A HN 0.519 nan 8.150 nan 0.000 0.443 140 K N -0.904 119.483 120.400 -0.021 0.000 2.057 140 K HA -0.131 4.153 4.320 -0.059 0.000 0.207 140 K C 2.439 179.025 176.600 -0.024 0.000 1.049 140 K CA 1.219 57.494 56.287 -0.020 0.000 0.931 140 K CB -0.183 32.307 32.500 -0.017 0.000 0.714 140 K HN 0.353 nan 8.250 nan 0.000 0.440 141 R N 1.227 121.712 120.500 -0.026 0.000 2.070 141 R HA -0.110 4.194 4.340 -0.059 0.000 0.232 141 R C 2.302 178.580 176.300 -0.037 0.000 1.138 141 R CA 1.422 57.504 56.100 -0.030 0.000 0.936 141 R CB -0.486 29.797 30.300 -0.029 0.000 0.839 141 R HN 0.220 nan 8.270 nan 0.000 0.429 142 I N 1.035 121.582 120.570 -0.038 0.000 2.264 142 I HA -0.293 3.841 4.170 -0.059 0.000 0.248 142 I C 2.059 178.148 176.117 -0.046 0.000 1.111 142 I CA 1.174 62.446 61.300 -0.047 0.000 1.382 142 I CB 0.039 38.011 38.000 -0.047 0.000 1.060 142 I HN 0.249 nan 8.210 nan 0.000 0.418 143 L N -0.102 121.098 121.223 -0.038 0.000 2.201 143 L HA -0.213 4.092 4.340 -0.059 0.000 0.212 143 L C 2.363 179.214 176.870 -0.032 0.000 1.105 143 L CA 0.978 55.798 54.840 -0.033 0.000 0.775 143 L CB -0.347 41.696 42.059 -0.026 0.000 0.913 143 L HN 0.360 nan 8.230 nan 0.000 0.440 144 L N -0.671 120.532 121.223 -0.033 0.000 2.095 144 L HA -0.153 4.152 4.340 -0.059 0.000 0.204 144 L C 2.386 179.231 176.870 -0.042 0.000 1.080 144 L CA 0.945 55.766 54.840 -0.032 0.000 0.759 144 L CB 0.014 42.056 42.059 -0.029 0.000 0.914 144 L HN 0.183 nan 8.230 nan 0.000 0.439 145 L N -0.556 120.635 121.223 -0.054 0.000 2.131 145 L HA -0.235 4.070 4.340 -0.059 0.000 0.210 145 L C 2.745 179.566 176.870 -0.081 0.000 1.092 145 L CA 1.094 55.888 54.840 -0.076 0.000 0.759 145 L CB -0.542 41.465 42.059 -0.087 0.000 0.903 145 L HN 0.304 nan 8.230 nan 0.000 0.435 146 R N 0.160 120.622 120.500 -0.063 0.000 2.081 146 R HA -0.172 4.132 4.340 -0.059 0.000 0.235 146 R C 1.837 178.117 176.300 -0.034 0.000 1.131 146 R CA 1.718 57.787 56.100 -0.052 0.000 0.960 146 R CB -0.076 30.198 30.300 -0.042 0.000 0.856 146 R HN 0.369 nan 8.270 nan 0.000 0.436 147 D N 0.301 120.684 120.400 -0.028 0.000 2.097 147 D HA -0.181 4.424 4.640 -0.059 0.000 0.197 147 D C 1.717 178.009 176.300 -0.013 0.000 0.984 147 D CA 1.125 55.116 54.000 -0.015 0.000 0.826 147 D CB -0.099 40.693 40.800 -0.013 0.000 0.973 147 D HN 0.264 nan 8.370 nan 0.000 0.460 148 K N 0.996 121.378 120.400 -0.030 0.000 2.001 148 K HA -0.172 4.113 4.320 -0.059 0.000 0.214 148 K C 2.374 178.959 176.600 -0.025 0.000 1.050 148 K CA 1.137 57.404 56.287 -0.033 0.000 0.934 148 K CB -0.321 32.144 32.500 -0.058 0.000 0.718 148 K HN 0.057 nan 8.250 nan 0.000 0.443 149 L N 1.071 122.254 121.223 -0.066 0.000 2.017 149 L HA -0.212 4.092 4.340 -0.059 0.000 0.208 149 L C 2.296 179.238 176.870 0.119 0.000 1.073 149 L CA 1.264 56.080 54.840 -0.041 0.000 0.745 149 L CB -0.678 41.252 42.059 -0.216 0.000 0.894 149 L HN 0.292 nan 8.230 nan 0.000 0.432 150 N N 0.343 119.078 118.700 0.058 0.000 2.149 150 N HA -0.186 4.519 4.740 -0.059 0.000 0.188 150 N C 1.764 177.313 175.510 0.066 0.000 1.019 150 N CA 1.283 54.376 53.050 0.071 0.000 0.857 150 N CB -0.149 38.362 38.487 0.039 0.000 0.997 150 N HN 0.334 nan 8.380 nan 0.000 0.426 151 K N -0.057 120.372 120.400 0.049 0.000 2.103 151 K HA 0.045 4.330 4.320 -0.059 0.000 0.204 151 K C 1.908 178.536 176.600 0.046 0.000 1.052 151 K CA 0.472 56.781 56.287 0.036 0.000 0.945 151 K CB 0.048 32.562 32.500 0.024 0.000 0.722 151 K HN -0.052 nan 8.250 nan 0.000 0.443 152 V N 1.511 121.472 119.914 0.079 0.000 2.358 152 V HA -0.203 3.882 4.120 -0.059 0.000 0.246 152 V C 2.118 178.217 176.094 0.008 0.000 1.047 152 V CA 1.295 63.631 62.300 0.060 0.000 1.035 152 V CB -0.320 31.555 31.823 0.087 0.000 0.658 152 V HN 0.353 nan 8.190 nan 0.000 0.452 153 L N 0.172 121.434 121.223 0.064 0.000 2.083 153 L HA -0.144 4.161 4.340 -0.059 0.000 0.209 153 L C 2.629 179.502 176.870 0.004 0.000 1.083 153 L CA 2.258 57.110 54.840 0.020 0.000 0.752 153 L CB -1.051 41.086 42.059 0.129 0.000 0.899 153 L HN 0.395 nan 8.230 nan 0.000 0.433 154 A N -0.248 122.582 122.820 0.015 0.000 1.877 154 A HA -0.242 4.042 4.320 -0.059 0.000 0.216 154 A C 2.087 179.650 177.584 -0.035 0.000 1.186 154 A CA 1.757 53.785 52.037 -0.016 0.000 0.620 154 A CB -0.411 18.586 19.000 -0.004 0.000 0.822 154 A HN 0.518 nan 8.150 nan 0.000 0.443 155 E N -0.716 119.472 120.200 -0.019 0.000 2.028 155 E HA -0.158 4.157 4.350 -0.059 0.000 0.191 155 E C 2.345 178.923 176.600 -0.037 0.000 0.988 155 E CA 0.935 57.322 56.400 -0.021 0.000 0.799 155 E CB -0.163 29.537 29.700 0.001 0.000 0.755 155 E HN 0.341 nan 8.360 nan 0.000 0.447 156 R N 0.244 120.718 120.500 -0.043 0.000 2.105 156 R HA -0.110 4.195 4.340 -0.059 0.000 0.239 156 R C 2.495 178.753 176.300 -0.070 0.000 1.135 156 R CA 1.883 57.946 56.100 -0.062 0.000 0.967 156 R CB -1.259 28.983 30.300 -0.095 0.000 0.861 156 R HN 0.383 nan 8.270 nan 0.000 0.442 157 T N -3.931 110.579 114.554 -0.073 0.000 3.051 157 T HA 0.212 4.527 4.350 -0.059 0.000 0.255 157 T C 1.459 176.080 174.700 -0.130 0.000 1.085 157 T CA 0.859 62.900 62.100 -0.098 0.000 1.109 157 T CB 0.439 69.236 68.868 -0.118 0.000 0.921 157 T HN 0.398 nan 8.240 nan 0.000 0.488 158 G N 1.049 109.784 108.800 -0.108 0.000 2.176 158 G HA2 -0.214 3.711 3.960 -0.059 0.000 0.253 158 G HA3 -0.214 3.711 3.960 -0.059 0.000 0.253 158 G C -0.033 174.788 174.900 -0.132 0.000 0.979 158 G CA -0.032 45.005 45.100 -0.104 0.000 0.641 158 G HN 0.638 nan 8.290 nan 0.000 0.530 159 Q N 1.159 120.850 119.800 -0.182 0.000 2.293 159 Q HA 0.396 4.700 4.340 -0.059 0.000 0.251 159 Q C -2.073 173.863 176.000 -0.106 0.000 0.930 159 Q CA -1.662 54.018 55.803 -0.205 0.000 0.893 159 Q CB 1.340 29.870 28.738 -0.348 0.000 1.215 159 Q HN 0.369 nan 8.270 nan 0.000 0.425 160 P HA -0.032 nan 4.420 nan 0.000 0.271 160 P C 0.826 178.113 177.300 -0.021 0.000 1.218 160 P CA -0.312 62.764 63.100 -0.040 0.000 0.780 160 P CB 0.857 32.538 31.700 -0.031 0.000 0.901 161 L N 3.368 124.585 121.223 -0.009 0.000 2.010 161 L HA -0.248 4.057 4.340 -0.059 0.000 0.219 161 L C 2.150 179.028 176.870 0.015 0.000 1.077 161 L CA 2.125 56.969 54.840 0.006 0.000 0.773 161 L CB -1.225 40.837 42.059 0.006 0.000 0.892 161 L HN 0.417 nan 8.230 nan 0.000 0.436 162 E N -1.407 118.799 120.200 0.010 0.000 2.338 162 E HA -0.147 4.168 4.350 -0.059 0.000 0.197 162 E C 2.100 178.716 176.600 0.026 0.000 1.007 162 E CA 0.917 57.326 56.400 0.016 0.000 0.849 162 E CB -0.006 29.700 29.700 0.010 0.000 0.774 162 E HN 0.458 nan 8.360 nan 0.000 0.506 163 V N 1.104 121.034 119.914 0.026 0.000 2.407 163 V HA -0.185 3.900 4.120 -0.059 0.000 0.245 163 V C 2.050 178.201 176.094 0.096 0.000 1.041 163 V CA 0.875 63.205 62.300 0.050 0.000 1.040 163 V CB -0.142 31.693 31.823 0.021 0.000 0.671 163 V HN 0.300 nan 8.190 nan 0.000 0.455 164 I N 0.297 120.917 120.570 0.084 0.000 2.226 164 I HA -0.218 3.916 4.170 -0.059 0.000 0.245 164 I C 2.455 178.626 176.117 0.090 0.000 1.100 164 I CA 1.614 62.988 61.300 0.124 0.000 1.374 164 I CB -1.134 36.922 38.000 0.094 0.000 1.057 164 I HN 0.464 nan 8.210 nan 0.000 0.413 165 E N 0.381 120.615 120.200 0.057 0.000 2.038 165 E HA -0.259 4.056 4.350 -0.059 0.000 0.195 165 E C 2.366 178.987 176.600 0.035 0.000 1.000 165 E CA 1.395 57.817 56.400 0.037 0.000 0.803 165 E CB -0.182 29.532 29.700 0.023 0.000 0.750 165 E HN 0.331 nan 8.360 nan 0.000 0.448 166 R N 0.800 121.324 120.500 0.040 0.000 2.081 166 R HA -0.154 4.150 4.340 -0.059 0.000 0.235 166 R C 1.459 177.782 176.300 0.039 0.000 1.131 166 R CA 1.793 57.914 56.100 0.035 0.000 0.960 166 R CB 0.046 30.367 30.300 0.036 0.000 0.856 166 R HN 0.067 nan 8.270 nan 0.000 0.436 167 D N -0.625 119.813 120.400 0.062 0.000 2.310 167 D HA -0.090 4.514 4.640 -0.059 0.000 0.212 167 D C 1.197 177.504 176.300 0.011 0.000 0.965 167 D CA 1.604 55.632 54.000 0.047 0.000 0.879 167 D CB 0.157 41.022 40.800 0.107 0.000 0.921 167 D HN 0.453 nan 8.370 nan 0.000 0.510 168 T N -3.069 111.503 114.554 0.029 0.000 3.134 168 T HA 0.079 4.394 4.350 -0.059 0.000 0.260 168 T C 1.190 175.901 174.700 0.018 0.000 1.027 168 T CA -0.285 61.831 62.100 0.026 0.000 0.913 168 T CB 0.579 69.476 68.868 0.048 0.000 1.046 168 T HN -0.197 nan 8.240 nan 0.000 0.553 169 D N 2.257 122.664 120.400 0.011 0.000 2.092 169 D HA -0.097 4.508 4.640 -0.059 0.000 0.193 169 D C 0.989 177.287 176.300 -0.003 0.000 0.994 169 D CA 1.151 55.151 54.000 0.000 0.000 0.828 169 D CB 0.296 41.099 40.800 0.005 0.000 0.963 169 D HN 0.446 nan 8.370 nan 0.000 0.450 170 R N 0.170 120.675 120.500 0.009 0.000 2.892 170 R HA 0.319 4.624 4.340 -0.059 0.000 0.265 170 R C -0.838 175.477 176.300 0.025 0.000 1.025 170 R CA -0.907 55.204 56.100 0.019 0.000 0.982 170 R CB 0.482 30.798 30.300 0.027 0.000 1.185 170 R HN -0.017 nan 8.270 nan 0.000 0.484 171 D N 1.769 122.195 120.400 0.044 0.000 2.581 171 D HA -0.071 4.533 4.640 -0.059 0.000 0.238 171 D C -0.254 175.970 176.300 -0.128 0.000 1.145 171 D CA 0.984 54.955 54.000 -0.047 0.000 0.866 171 D CB 0.165 40.973 40.800 0.013 0.000 1.151 171 D HN 0.389 nan 8.370 nan 0.000 0.500 172 N N 2.819 121.346 118.700 -0.288 0.000 2.569 172 N HA 0.200 4.904 4.740 -0.059 0.000 0.254 172 N C -1.150 174.153 175.510 -0.345 0.000 1.004 172 N CA -0.582 52.337 53.050 -0.218 0.000 0.904 172 N CB 0.454 38.839 38.487 -0.170 0.000 1.165 172 N HN 0.059 nan 8.380 nan 0.000 0.513 173 F N 2.465 122.377 119.950 -0.063 0.000 2.411 173 F HA 0.398 4.889 4.527 -0.059 0.000 0.350 173 F C 0.490 176.248 175.800 -0.069 0.000 1.114 173 F CA -0.364 57.599 58.000 -0.062 0.000 1.135 173 F CB 1.212 40.188 39.000 -0.039 0.000 1.120 173 F HN 0.123 nan 8.300 nan 0.000 0.495 174 K N 1.970 122.416 120.400 0.077 0.000 2.378 174 K HA 0.466 4.751 4.320 -0.059 0.000 0.252 174 K C -0.332 176.297 176.600 0.049 0.000 0.931 174 K CA -0.868 55.432 56.287 0.021 0.000 0.794 174 K CB 2.083 34.542 32.500 -0.068 0.000 1.181 174 K HN 0.695 nan 8.250 nan 0.000 0.425 175 S N 0.801 116.526 115.700 0.042 0.000 2.626 175 S HA 0.204 4.639 4.470 -0.059 0.000 0.257 175 S C 1.306 175.929 174.600 0.039 0.000 1.288 175 S CA -0.092 58.133 58.200 0.043 0.000 0.980 175 S CB 1.031 64.252 63.200 0.034 0.000 0.975 175 S HN 0.687 nan 8.310 nan 0.000 0.577 176 A N 0.282 123.127 122.820 0.041 0.000 1.969 176 A HA -0.009 4.276 4.320 -0.059 0.000 0.218 176 A C 1.991 179.598 177.584 0.039 0.000 1.169 176 A CA 1.549 53.612 52.037 0.043 0.000 0.635 176 A CB -1.130 17.899 19.000 0.048 0.000 0.810 176 A HN 0.851 nan 8.150 nan 0.000 0.445 177 E N 0.456 120.678 120.200 0.036 0.000 2.047 177 E HA -0.150 4.165 4.350 -0.059 0.000 0.191 177 E C 1.875 178.498 176.600 0.040 0.000 0.987 177 E CA 1.573 57.994 56.400 0.034 0.000 0.799 177 E CB -0.320 29.398 29.700 0.030 0.000 0.752 177 E HN 0.764 nan 8.360 nan 0.000 0.449 178 E N 0.470 120.693 120.200 0.038 0.000 2.110 178 E HA -0.147 4.167 4.350 -0.059 0.000 0.193 178 E C 2.038 178.676 176.600 0.064 0.000 0.988 178 E CA 0.959 57.386 56.400 0.044 0.000 0.804 178 E CB -0.182 29.528 29.700 0.018 0.000 0.745 178 E HN 0.280 nan 8.360 nan 0.000 0.458 179 A N 1.187 124.035 122.820 0.046 0.000 1.933 179 A HA -0.163 4.122 4.320 -0.059 0.000 0.218 179 A C 2.163 179.796 177.584 0.083 0.000 1.175 179 A CA 0.985 53.058 52.037 0.061 0.000 0.628 179 A CB -0.484 18.538 19.000 0.036 0.000 0.814 179 A HN 0.217 nan 8.150 nan 0.000 0.444 180 L N -0.024 121.232 121.223 0.054 0.000 1.994 180 L HA -0.143 4.161 4.340 -0.059 0.000 0.208 180 L C 2.352 179.249 176.870 0.045 0.000 1.071 180 L CA 2.798 57.659 54.840 0.034 0.000 0.745 180 L CB -0.632 41.441 42.059 0.023 0.000 0.892 180 L HN 0.492 nan 8.230 nan 0.000 0.431 181 E N -1.292 118.946 120.200 0.064 0.000 2.085 181 E HA -0.328 3.987 4.350 -0.059 0.000 0.194 181 E C 2.150 178.808 176.600 0.097 0.000 0.994 181 E CA 1.720 58.160 56.400 0.067 0.000 0.801 181 E CB -0.652 29.093 29.700 0.075 0.000 0.743 181 E HN 0.598 nan 8.360 nan 0.000 0.453 182 Y N -0.594 119.700 120.300 -0.010 0.000 2.352 182 Y HA 0.042 4.557 4.550 -0.059 0.000 0.292 182 Y C 1.540 177.428 175.900 -0.021 0.000 1.136 182 Y CA 1.834 59.927 58.100 -0.012 0.000 1.227 182 Y CB 0.248 38.703 38.460 -0.008 0.000 0.991 182 Y HN 0.235 nan 8.280 nan 0.000 0.545 183 G N -1.097 107.733 108.800 0.051 0.000 2.154 183 G HA2 -0.238 3.686 3.960 -0.059 0.000 0.186 183 G HA3 -0.238 3.686 3.960 -0.059 0.000 0.186 183 G C 0.870 175.771 174.900 0.002 0.000 1.000 183 G CA 0.291 45.375 45.100 -0.027 0.000 0.664 183 G HN 0.378 nan 8.290 nan 0.000 0.513 184 L N 0.230 121.496 121.223 0.072 0.000 2.179 184 L HA 0.364 4.669 4.340 -0.059 0.000 0.208 184 L C 1.647 178.510 176.870 -0.012 0.000 1.096 184 L CA 1.359 56.228 54.840 0.048 0.000 0.779 184 L CB -0.180 41.932 42.059 0.089 0.000 0.922 184 L HN 0.599 nan 8.230 nan 0.000 0.443 185 I N -5.677 114.882 120.570 -0.018 0.000 2.934 185 I HA 0.355 4.490 4.170 -0.059 0.000 0.306 185 I C -0.259 175.801 176.117 -0.094 0.000 1.110 185 I CA -0.804 60.456 61.300 -0.067 0.000 1.019 185 I CB 1.885 39.862 38.000 -0.038 0.000 1.227 185 I HN -0.198 nan 8.210 nan 0.000 0.434 186 D N 1.370 121.664 120.400 -0.176 0.000 2.277 186 D HA 0.104 4.709 4.640 -0.059 0.000 0.209 186 D C 0.191 176.409 176.300 -0.136 0.000 0.970 186 D CA 1.054 54.947 54.000 -0.178 0.000 0.874 186 D CB 0.776 41.416 40.800 -0.267 0.000 0.982 186 D HN 0.489 nan 8.370 nan 0.000 0.504 187 K N 0.362 120.681 120.400 -0.135 0.000 2.562 187 K HA 0.370 4.655 4.320 -0.059 0.000 0.267 187 K C -1.680 174.981 176.600 0.102 0.000 0.938 187 K CA -0.552 55.737 56.287 0.002 0.000 0.840 187 K CB 2.168 34.704 32.500 0.061 0.000 1.390 187 K HN -0.215 nan 8.250 nan 0.000 0.428 188 I N 5.337 125.961 120.570 0.091 0.000 2.297 188 I HA 0.206 4.341 4.170 -0.059 0.000 0.291 188 I C 0.122 176.300 176.117 0.101 0.000 1.033 188 I CA -0.712 60.646 61.300 0.097 0.000 1.253 188 I CB 0.733 38.769 38.000 0.060 0.000 1.396 188 I HN 0.405 nan 8.210 nan 0.000 0.476 189 L N 5.925 127.218 121.223 0.116 0.000 2.452 189 L HA 0.254 4.559 4.340 -0.059 0.000 0.267 189 L C 1.277 178.187 176.870 0.065 0.000 1.188 189 L CA 0.235 55.112 54.840 0.061 0.000 0.821 189 L CB 1.037 43.095 42.059 -0.002 0.000 1.102 189 L HN 0.741 nan 8.230 nan 0.000 0.470 190 T N -3.667 110.929 114.554 0.069 0.000 3.254 190 T HA 0.155 4.470 4.350 -0.059 0.000 0.267 190 T C 0.637 175.492 174.700 0.259 0.000 0.946 190 T CA -0.296 61.878 62.100 0.123 0.000 0.991 190 T CB 0.064 68.972 68.868 0.066 0.000 1.205 190 T HN 0.495 nan 8.240 nan 0.000 0.494 191 H N -0.096 118.985 119.070 0.019 0.000 2.595 191 H HA 0.693 5.247 4.556 -0.004 0.000 0.346 191 H C 1.736 177.071 175.328 0.011 0.000 1.181 191 H CA -0.430 55.626 56.048 0.014 0.000 1.242 191 H CB 1.969 31.740 29.762 0.015 0.000 1.652 191 H HN 0.169 nan 8.280 nan 0.000 0.548 192 L N 0.966 122.257 121.223 0.112 0.000 1.988 192 L HA -0.074 4.231 4.340 -0.059 0.000 0.207 192 L C 2.326 179.229 176.870 0.055 0.000 1.071 192 L CA 2.456 57.324 54.840 0.048 0.000 0.744 192 L CB -1.985 40.072 42.059 -0.003 0.000 0.893 192 L HN 0.878 nan 8.230 nan 0.000 0.433 193 E N -0.223 120.019 120.200 0.069 0.000 2.409 193 E HA -0.115 4.199 4.350 -0.059 0.000 0.198 193 E C 1.970 178.625 176.600 0.093 0.000 1.024 193 E CA 1.837 58.278 56.400 0.068 0.000 0.861 193 E CB -1.973 27.765 29.700 0.063 0.000 0.788 193 E HN 1.236 nan 8.360 nan 0.000 0.521 194 H N -0.967 118.170 119.070 0.111 0.000 2.545 194 H HA 0.054 4.574 4.556 -0.059 0.000 0.282 194 H C 1.395 176.760 175.328 0.060 0.000 1.020 194 H CA 0.664 56.755 56.048 0.071 0.000 1.243 194 H CB -0.495 29.288 29.762 0.035 0.000 1.377 194 H HN 0.664 nan 8.280 nan 0.000 0.581 195 H N 0.502 119.528 119.070 -0.072 0.000 2.764 195 H HA 0.036 4.555 4.556 -0.061 0.000 0.341 195 H C 1.726 177.017 175.328 -0.062 0.000 1.072 195 H CA 0.333 56.270 56.048 -0.185 0.000 1.444 195 H CB 0.591 30.184 29.762 -0.283 0.000 1.458 195 H HN 0.803 nan 8.280 nan 0.000 0.572 196 H N 3.481 122.635 119.070 0.140 0.000 2.426 196 H HA -0.192 4.330 4.556 -0.056 0.000 0.298 196 H C 1.851 177.358 175.328 0.299 0.000 1.107 196 H CA 2.166 58.343 56.048 0.216 0.000 1.298 196 H CB -0.350 29.525 29.762 0.189 0.000 1.377 196 H HN 0.697 nan 8.280 nan 0.000 0.519 197 H N 1.100 119.937 119.070 -0.388 0.000 2.280 197 H HA -0.179 4.342 4.556 -0.058 0.000 0.294 197 H C 1.164 176.398 175.328 -0.156 0.000 1.064 197 H CA 2.019 57.807 56.048 -0.434 0.000 1.208 197 H CB -0.983 28.401 29.762 -0.631 0.000 1.365 197 H HN 0.736 nan 8.280 nan 0.000 0.511 198 H N 0.000 119.161 119.070 0.151 0.000 2.539 198 H HA 0.000 4.521 4.556 -0.059 0.000 0.296 198 H CA 0.000 56.112 56.048 0.107 0.000 1.023 198 H CB 0.000 29.787 29.762 0.041 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496