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 3kth_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPTVXXXXXX XXXXYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL 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 0.000 176.127 176.117 0.016 0.000 1.063 3 I CA 0.000 61.347 61.300 0.078 0.000 1.566 3 I CB 0.000 nan 38.000 nan 0.000 1.214 4 P HA 0.497 nan 4.420 nan 0.000 0.275 4 P C 0.691 177.989 177.300 -0.002 0.000 1.276 4 P CA 0.687 63.776 63.100 -0.018 0.000 0.782 4 P CB 0.672 32.352 31.700 -0.035 0.000 0.851 5 T N 2.355 116.919 114.554 0.016 0.000 4.287 5 T HA 0.295 4.645 4.350 -0.000 0.000 0.253 5 T C 1.007 175.742 174.700 0.058 0.000 0.904 5 T CA 0.365 62.486 62.100 0.035 0.000 1.004 5 T CB -1.174 67.712 68.868 0.030 0.000 1.271 5 T HN 0.541 nan 8.240 nan 0.000 0.681 18 D N 3.955 124.239 120.400 -0.194 0.000 2.629 18 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 18 D C 0.939 177.202 176.300 -0.062 0.000 1.127 18 D CA 0.768 54.699 54.000 -0.116 0.000 0.855 18 D CB 0.973 41.684 40.800 -0.148 0.000 1.180 18 D HN 0.672 nan 8.370 nan 0.000 0.484 19 I N 4.665 125.196 120.570 -0.064 0.000 2.202 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 19 I C 1.418 177.458 176.117 -0.130 0.000 1.091 19 I CA 1.380 62.603 61.300 -0.129 0.000 1.368 19 I CB -0.519 37.286 38.000 -0.325 0.000 1.058 19 I HN 0.501 nan 8.210 nan 0.000 0.410 20 Y N 0.544 120.833 120.300 -0.018 0.000 2.256 20 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 20 Y C 2.825 178.708 175.900 -0.028 0.000 1.155 20 Y CA 1.623 59.712 58.100 -0.018 0.000 1.203 20 Y CB -1.143 37.300 38.460 -0.027 0.000 0.980 20 Y HN 0.164 nan 8.280 nan 0.000 0.530 21 S N -0.495 115.229 115.700 0.040 0.000 2.371 21 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 21 S C 2.076 176.699 174.600 0.038 0.000 1.029 21 S CA 1.220 59.368 58.200 -0.088 0.000 0.978 21 S CB -0.222 62.726 63.200 -0.420 0.000 0.833 21 S HN 0.292 nan 8.310 nan 0.000 0.466 22 R N 1.391 121.999 120.500 0.180 0.000 2.096 22 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 22 R C 1.896 178.304 176.300 0.180 0.000 1.127 22 R CA 1.128 57.446 56.100 0.364 0.000 0.968 22 R CB -0.983 29.536 30.300 0.365 0.000 0.861 22 R HN 0.305 nan 8.270 nan 0.000 0.440 23 L N 0.010 121.307 121.223 0.124 0.000 2.141 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 23 L C 1.911 178.862 176.870 0.135 0.000 1.094 23 L CA 1.175 56.080 54.840 0.108 0.000 0.763 23 L CB -0.549 41.563 42.059 0.088 0.000 0.908 23 L HN 0.307 nan 8.230 nan 0.000 0.437 24 L N -0.761 120.548 121.223 0.143 0.000 2.201 24 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 24 L C 2.384 179.361 176.870 0.178 0.000 1.105 24 L CA 1.549 56.483 54.840 0.156 0.000 0.775 24 L CB -0.667 41.470 42.059 0.131 0.000 0.913 24 L HN 0.203 nan 8.230 nan 0.000 0.440 25 K N -0.663 119.841 120.400 0.174 0.000 2.147 25 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 25 K C 0.508 177.186 176.600 0.130 0.000 1.049 25 K CA 1.465 57.856 56.287 0.173 0.000 0.936 25 K CB 0.036 32.640 32.500 0.174 0.000 0.722 25 K HN 0.347 nan 8.250 nan 0.000 0.446 26 D N 0.547 121.017 120.400 0.116 0.000 2.336 26 D HA 0.061 4.701 4.640 -0.000 0.000 0.228 26 D C -0.558 175.800 176.300 0.097 0.000 1.120 26 D CA 0.116 54.171 54.000 0.093 0.000 0.839 26 D CB 0.214 41.065 40.800 0.084 0.000 0.932 26 D HN 0.121 nan 8.370 nan 0.000 0.509 27 R N -0.077 120.490 120.500 0.112 0.000 3.332 27 R HA -0.155 4.185 4.340 -0.000 0.000 0.263 27 R C -0.569 175.803 176.300 0.119 0.000 1.053 27 R CA 0.428 56.591 56.100 0.105 0.000 0.705 27 R CB -2.159 28.180 30.300 0.065 0.000 1.166 27 R HN 0.287 nan 8.270 nan 0.000 0.427 28 I N 1.214 121.874 120.570 0.151 0.000 2.466 28 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 28 I C 0.369 176.604 176.117 0.196 0.000 1.026 28 I CA -0.885 60.532 61.300 0.195 0.000 1.078 28 I CB 1.892 40.042 38.000 0.250 0.000 1.249 28 I HN 0.033 nan 8.210 nan 0.000 0.429 29 I N 6.311 126.997 120.570 0.194 0.000 2.404 29 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 29 I C -0.449 175.791 176.117 0.205 0.000 0.992 29 I CA -0.676 60.723 61.300 0.165 0.000 1.149 29 I CB 1.650 39.720 38.000 0.117 0.000 1.315 29 I HN 0.345 nan 8.210 nan 0.000 0.446 30 M N 7.394 127.095 119.600 0.168 0.000 2.066 30 M HA 0.330 4.810 4.480 -0.000 0.000 0.340 30 M C -0.909 175.431 176.300 0.067 0.000 1.053 30 M CA -0.737 54.662 55.300 0.165 0.000 0.983 30 M CB 1.240 33.966 32.600 0.209 0.000 1.520 30 M HN 0.296 nan 8.290 nan 0.000 0.428 31 L N 3.691 124.969 121.223 0.092 0.000 2.283 31 L HA 0.718 5.057 4.340 -0.000 0.000 0.281 31 L C 0.245 177.145 176.870 0.051 0.000 1.033 31 L CA 0.312 55.180 54.840 0.047 0.000 0.848 31 L CB 0.992 43.089 42.059 0.063 0.000 1.226 31 L HN 0.802 nan 8.230 nan 0.000 0.429 32 G N 2.691 111.499 108.800 0.013 0.000 4.951 32 G HA2 0.521 4.481 3.960 -0.000 0.000 0.282 32 G HA3 0.521 4.481 3.960 -0.000 0.000 0.282 32 G C -0.574 174.331 174.900 0.009 0.000 1.301 32 G CA 0.415 45.532 45.100 0.029 0.000 0.975 32 G HN 0.818 nan 8.290 nan 0.000 0.589 33 S N -1.245 114.459 115.700 0.007 0.000 2.661 33 S HA 0.809 5.279 4.470 -0.000 0.000 0.268 33 S C -0.051 174.554 174.600 0.009 0.000 1.162 33 S CA -0.270 57.931 58.200 0.002 0.000 0.817 33 S CB 1.112 64.301 63.200 -0.019 0.000 1.141 33 S HN 1.215 nan 8.310 nan 0.000 0.477 34 A N 0.365 123.190 122.820 0.008 0.000 2.386 34 A HA 0.644 4.963 4.320 -0.000 0.000 0.246 34 A C -0.057 177.532 177.584 0.008 0.000 1.089 34 A CA -0.500 51.544 52.037 0.012 0.000 0.790 34 A CB -0.464 18.542 19.000 0.010 0.000 1.042 34 A HN 0.751 nan 8.150 nan 0.000 0.497 35 I N 1.825 122.402 120.570 0.012 0.000 2.328 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 35 I C -0.852 175.268 176.117 0.004 0.000 1.012 35 I CA -0.390 60.917 61.300 0.011 0.000 1.195 35 I CB 1.048 39.060 38.000 0.021 0.000 1.350 35 I HN 0.806 nan 8.210 nan 0.000 0.464 36 D N 3.085 123.486 120.400 0.001 0.000 2.559 36 D HA 0.224 4.864 4.640 -0.000 0.000 0.250 36 D C 0.300 176.598 176.300 -0.004 0.000 1.135 36 D CA -0.704 53.294 54.000 -0.003 0.000 0.955 36 D CB 0.883 41.680 40.800 -0.005 0.000 1.442 36 D HN 0.179 nan 8.370 nan 0.000 0.471 37 D N -0.330 120.066 120.400 -0.006 0.000 2.218 37 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 37 D C 1.287 177.585 176.300 -0.004 0.000 1.007 37 D CA 1.247 55.244 54.000 -0.005 0.000 0.879 37 D CB 0.014 40.810 40.800 -0.007 0.000 0.918 37 D HN 0.445 nan 8.370 nan 0.000 0.449 38 N N 0.041 118.736 118.700 -0.007 0.000 2.109 38 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 38 N C 1.943 177.446 175.510 -0.011 0.000 1.034 38 N CA 0.801 53.844 53.050 -0.010 0.000 0.846 38 N CB -0.109 38.370 38.487 -0.014 0.000 1.010 38 N HN 0.040 nan 8.380 nan 0.000 0.425 39 V N 2.011 121.918 119.914 -0.012 0.000 2.332 39 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 39 V C 2.559 178.653 176.094 -0.000 0.000 1.055 39 V CA 1.911 64.203 62.300 -0.013 0.000 1.038 39 V CB -1.004 30.812 31.823 -0.011 0.000 0.651 39 V HN 0.366 nan 8.190 nan 0.000 0.450 40 A N -0.119 122.706 122.820 0.008 0.000 1.883 40 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 40 A C 2.206 179.801 177.584 0.019 0.000 1.186 40 A CA 2.247 54.296 52.037 0.020 0.000 0.624 40 A CB -0.918 18.094 19.000 0.020 0.000 0.822 40 A HN 0.622 nan 8.150 nan 0.000 0.444 41 N N -0.513 118.193 118.700 0.010 0.000 2.149 41 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 41 N C 2.079 177.595 175.510 0.010 0.000 1.019 41 N CA 1.562 54.618 53.050 0.010 0.000 0.857 41 N CB -0.045 38.443 38.487 0.002 0.000 0.997 41 N HN 0.500 nan 8.380 nan 0.000 0.426 42 S N 0.742 116.442 115.700 0.000 0.000 2.345 42 S HA 0.002 4.472 4.470 -0.000 0.000 0.220 42 S C 2.099 176.705 174.600 0.010 0.000 1.031 42 S CA 0.549 58.745 58.200 -0.007 0.000 0.996 42 S CB -0.210 62.973 63.200 -0.027 0.000 0.882 42 S HN 0.281 nan 8.310 nan 0.000 0.445 43 I N 1.272 121.852 120.570 0.017 0.000 2.264 43 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 43 I C 2.303 178.452 176.117 0.055 0.000 1.111 43 I CA 0.949 62.271 61.300 0.036 0.000 1.382 43 I CB -0.383 37.640 38.000 0.039 0.000 1.060 43 I HN 0.219 nan 8.210 nan 0.000 0.418 44 V N 0.141 120.087 119.914 0.052 0.000 2.343 44 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 44 V C 2.519 178.661 176.094 0.079 0.000 1.051 44 V CA 2.149 64.489 62.300 0.067 0.000 1.036 44 V CB -0.478 31.379 31.823 0.057 0.000 0.654 44 V HN 0.383 nan 8.190 nan 0.000 0.451 45 S N -0.702 115.036 115.700 0.064 0.000 2.382 45 S HA -0.274 4.196 4.470 -0.000 0.000 0.228 45 S C 1.967 176.635 174.600 0.113 0.000 1.027 45 S CA 1.594 59.839 58.200 0.075 0.000 0.991 45 S CB -0.292 62.930 63.200 0.037 0.000 0.823 45 S HN 0.675 nan 8.310 nan 0.000 0.469 46 Q N 0.542 120.400 119.800 0.096 0.000 2.079 46 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 46 Q C 2.229 178.340 176.000 0.186 0.000 0.974 46 Q CA 1.028 56.916 55.803 0.143 0.000 0.840 46 Q CB -0.354 28.442 28.738 0.097 0.000 0.898 46 Q HN 0.462 nan 8.270 nan 0.000 0.430 47 L N 0.426 121.725 121.223 0.127 0.000 1.989 47 L HA -0.235 4.104 4.340 -0.000 0.000 0.211 47 L C 2.400 179.333 176.870 0.105 0.000 1.071 47 L CA 1.125 56.027 54.840 0.103 0.000 0.749 47 L CB -0.543 41.566 42.059 0.084 0.000 0.890 47 L HN 0.288 nan 8.230 nan 0.000 0.431 48 L N -1.142 120.157 121.223 0.126 0.000 2.043 48 L HA -0.288 4.051 4.340 -0.000 0.000 0.212 48 L C 2.615 179.558 176.870 0.121 0.000 1.075 48 L CA 1.463 56.376 54.840 0.121 0.000 0.752 48 L CB -0.619 41.523 42.059 0.138 0.000 0.891 48 L HN 0.219 nan 8.230 nan 0.000 0.432 49 F N 0.765 120.733 119.950 0.030 0.000 2.075 49 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 49 F C 2.242 178.054 175.800 0.020 0.000 1.113 49 F CA 1.541 59.556 58.000 0.024 0.000 1.218 49 F CB -0.323 38.692 39.000 0.025 0.000 0.984 49 F HN -0.135 nan 8.300 nan 0.000 0.472 50 L N 0.188 121.354 121.223 -0.095 0.000 2.079 50 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 50 L C 2.779 179.521 176.870 -0.215 0.000 1.081 50 L CA 1.257 55.970 54.840 -0.212 0.000 0.752 50 L CB -1.346 40.715 42.059 0.004 0.000 0.896 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 A N -0.174 122.570 122.820 -0.126 0.000 2.015 51 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 51 A C 2.448 179.944 177.584 -0.146 0.000 1.163 51 A CA 1.514 53.480 52.037 -0.117 0.000 0.646 51 A CB -0.442 18.506 19.000 -0.087 0.000 0.806 51 A HN 0.413 nan 8.150 nan 0.000 0.448 52 A N -0.742 121.966 122.820 -0.187 0.000 2.021 52 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 52 A C 1.890 179.342 177.584 -0.220 0.000 1.163 52 A CA 1.119 53.054 52.037 -0.169 0.000 0.676 52 A CB -0.191 18.735 19.000 -0.123 0.000 0.818 52 A HN 0.403 nan 8.150 nan 0.000 0.453 53 E N -0.239 119.747 120.200 -0.357 0.000 2.107 53 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 53 E C -0.386 176.112 176.600 -0.171 0.000 0.982 53 E CA 0.886 57.101 56.400 -0.308 0.000 0.809 53 E CB 0.144 29.572 29.700 -0.453 0.000 0.756 53 E HN 0.497 nan 8.360 nan 0.000 0.459 54 D N -1.123 119.185 120.400 -0.153 0.000 2.362 54 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 54 D C -2.360 173.884 176.300 -0.092 0.000 1.326 54 D CA -1.089 52.851 54.000 -0.099 0.000 0.927 54 D CB 1.189 41.944 40.800 -0.076 0.000 1.501 54 D HN -0.168 nan 8.370 nan 0.000 0.519 55 P HA -0.020 nan 4.420 nan 0.000 0.239 55 P C 0.687 177.944 177.300 -0.072 0.000 1.184 55 P CA 0.480 63.527 63.100 -0.089 0.000 0.760 55 P CB 0.820 32.463 31.700 -0.094 0.000 0.884 56 E N 0.467 120.631 120.200 -0.060 0.000 2.099 56 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 56 E C 0.753 177.330 176.600 -0.039 0.000 0.962 56 E CA 0.477 56.849 56.400 -0.047 0.000 0.826 56 E CB -0.159 29.518 29.700 -0.039 0.000 0.788 56 E HN 0.364 nan 8.360 nan 0.000 0.461 57 K N 1.995 122.373 120.400 -0.036 0.000 2.382 57 K HA 0.043 4.362 4.320 -0.000 0.000 0.275 57 K C 0.581 177.168 176.600 -0.022 0.000 1.009 57 K CA 0.055 56.327 56.287 -0.025 0.000 0.970 57 K CB 0.773 33.261 32.500 -0.020 0.000 0.934 57 K HN 0.073 nan 8.250 nan 0.000 0.479 58 E N 2.272 122.466 120.200 -0.010 0.000 2.408 58 E HA 0.103 4.453 4.350 -0.000 0.000 0.259 58 E C -0.647 175.955 176.600 0.004 0.000 1.110 58 E CA -0.093 56.304 56.400 -0.004 0.000 0.929 58 E CB 0.605 30.310 29.700 0.008 0.000 0.971 58 E HN 0.335 nan 8.360 nan 0.000 0.438 59 I N 1.616 122.188 120.570 0.005 0.000 2.545 59 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 59 I C -0.756 175.369 176.117 0.014 0.000 1.040 59 I CA -0.665 60.645 61.300 0.018 0.000 1.068 59 I CB 2.267 40.277 38.000 0.016 0.000 1.251 59 I HN 0.299 nan 8.210 nan 0.000 0.424 60 S N 5.790 121.506 115.700 0.026 0.000 2.449 60 S HA 0.545 5.014 4.470 -0.000 0.000 0.310 60 S C -0.739 173.854 174.600 -0.012 0.000 1.096 60 S CA -0.434 57.751 58.200 -0.024 0.000 1.095 60 S CB 1.598 64.773 63.200 -0.041 0.000 1.007 60 S HN 0.400 nan 8.310 nan 0.000 0.474 61 L N 4.817 126.001 121.223 -0.065 0.000 2.337 61 L HA 0.507 4.846 4.340 -0.000 0.000 0.269 61 L C -1.514 175.335 176.870 -0.036 0.000 1.018 61 L CA -0.411 54.431 54.840 0.003 0.000 0.876 61 L CB -0.141 41.930 42.059 0.020 0.000 1.236 61 L HN 0.569 nan 8.230 nan 0.000 0.436 62 Y N 5.055 125.400 120.300 0.075 0.000 2.425 62 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 62 Y C 0.309 176.249 175.900 0.067 0.000 1.157 62 Y CA 0.396 58.541 58.100 0.075 0.000 1.372 62 Y CB 0.724 39.231 38.460 0.078 0.000 1.253 62 Y HN 0.414 nan 8.280 nan 0.000 0.536 63 I N 3.438 124.123 120.570 0.193 0.000 2.478 63 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 63 I C -0.791 175.398 176.117 0.122 0.000 1.042 63 I CA -0.663 60.716 61.300 0.132 0.000 1.067 63 I CB 1.643 39.696 38.000 0.090 0.000 1.233 63 I HN 0.555 nan 8.210 nan 0.000 0.431 64 N N 4.366 123.128 118.700 0.103 0.000 2.707 64 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 64 N C -1.606 173.941 175.510 0.063 0.000 1.299 64 N CA -0.166 52.934 53.050 0.084 0.000 0.769 64 N CB 1.262 39.801 38.487 0.086 0.000 1.236 64 N HN 0.549 nan 8.380 nan 0.000 0.524 65 S N 1.972 117.706 115.700 0.056 0.000 2.549 65 S HA 0.621 5.091 4.470 -0.000 0.000 0.280 65 S C -2.282 172.338 174.600 0.033 0.000 1.109 65 S CA -1.361 56.865 58.200 0.043 0.000 0.905 65 S CB 1.675 64.900 63.200 0.042 0.000 1.081 65 S HN 0.314 nan 8.310 nan 0.000 0.477 66 P HA 0.281 nan 4.420 nan 0.000 0.241 66 P C 0.851 178.153 177.300 0.002 0.000 1.191 66 P CA 0.939 64.049 63.100 0.018 0.000 0.771 66 P CB -0.199 31.517 31.700 0.026 0.000 0.929 67 G N -1.315 107.494 108.800 0.013 0.000 2.384 67 G HA2 0.313 4.273 3.960 -0.000 0.000 0.204 67 G HA3 0.313 4.273 3.960 -0.000 0.000 0.204 67 G C -0.362 174.551 174.900 0.022 0.000 1.237 67 G CA -0.389 44.721 45.100 0.017 0.000 1.060 67 G HN 0.570 nan 8.290 nan 0.000 0.514 68 G N -1.653 107.160 108.800 0.021 0.000 2.399 68 G HA2 0.616 4.575 3.960 -0.000 0.000 0.256 68 G HA3 0.616 4.575 3.960 -0.000 0.000 0.256 68 G C -0.046 174.851 174.900 -0.004 0.000 1.236 68 G CA 0.845 45.952 45.100 0.011 0.000 0.914 68 G HN 2.178 nan 8.290 nan 0.000 0.482 69 S N -0.363 115.329 115.700 -0.013 0.000 2.531 69 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 69 S C 1.728 176.297 174.600 -0.052 0.000 1.305 69 S CA -0.249 57.933 58.200 -0.029 0.000 1.058 69 S CB 0.410 63.596 63.200 -0.024 0.000 0.899 69 S HN 0.509 nan 8.310 nan 0.000 0.493 70 I N 4.919 125.443 120.570 -0.077 0.000 2.163 70 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 70 I C 2.893 178.944 176.117 -0.109 0.000 1.085 70 I CA 2.285 63.509 61.300 -0.126 0.000 1.347 70 I CB -1.023 36.891 38.000 -0.142 0.000 1.044 70 I HN 0.942 nan 8.210 nan 0.000 0.408 71 T N -1.184 113.326 114.554 -0.072 0.000 2.737 71 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 71 T C 2.072 176.756 174.700 -0.027 0.000 1.038 71 T CA 1.147 63.216 62.100 -0.050 0.000 1.144 71 T CB -0.814 68.031 68.868 -0.038 0.000 0.866 71 T HN 0.275 nan 8.240 nan 0.000 0.434 72 A N 1.726 124.534 122.820 -0.020 0.000 1.940 72 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 72 A C 2.716 180.309 177.584 0.016 0.000 1.176 72 A CA 1.997 54.033 52.037 -0.001 0.000 0.631 72 A CB -1.707 17.292 19.000 -0.002 0.000 0.814 72 A HN 0.683 nan 8.150 nan 0.000 0.446 73 G N -0.836 107.964 108.800 0.001 0.000 2.453 73 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.215 73 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.215 73 G C 1.471 176.421 174.900 0.083 0.000 1.201 73 G CA 1.279 46.397 45.100 0.031 0.000 0.784 73 G HN 0.332 nan 8.290 nan 0.000 0.545 74 M N 1.439 121.053 119.600 0.022 0.000 2.195 74 M HA -0.016 4.464 4.480 -0.000 0.000 0.260 74 M C 2.939 179.328 176.300 0.149 0.000 1.066 74 M CA 1.083 56.434 55.300 0.085 0.000 1.089 74 M CB -1.494 31.096 32.600 -0.017 0.000 1.377 74 M HN 0.329 nan 8.290 nan 0.000 0.411 75 A N 0.990 123.859 122.820 0.081 0.000 1.865 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 75 A C 2.190 179.834 177.584 0.101 0.000 1.191 75 A CA 1.532 53.610 52.037 0.069 0.000 0.623 75 A CB -0.656 18.366 19.000 0.037 0.000 0.826 75 A HN 0.380 nan 8.150 nan 0.000 0.444 76 I N -1.632 119.006 120.570 0.113 0.000 2.099 76 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 76 I C 2.397 178.605 176.117 0.151 0.000 1.066 76 I CA 1.934 63.305 61.300 0.118 0.000 1.324 76 I CB -1.714 36.357 38.000 0.118 0.000 1.037 76 I HN 0.556 nan 8.210 nan 0.000 0.401 77 Y N 2.442 122.799 120.300 0.095 0.000 1.977 77 Y HA -0.375 4.175 4.550 -0.000 0.000 0.264 77 Y C 2.463 178.422 175.900 0.098 0.000 1.167 77 Y CA 2.412 60.583 58.100 0.119 0.000 1.102 77 Y CB -0.550 38.024 38.460 0.189 0.000 0.948 77 Y HN 0.218 nan 8.280 nan 0.000 0.489 78 D N -0.757 119.811 120.400 0.281 0.000 2.133 78 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 78 D C 2.183 178.528 176.300 0.075 0.000 0.997 78 D CA 2.154 56.241 54.000 0.146 0.000 0.840 78 D CB -0.685 40.204 40.800 0.149 0.000 0.947 78 D HN 0.458 nan 8.370 nan 0.000 0.452 79 T N 0.462 115.069 114.554 0.090 0.000 2.759 79 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 79 T C 2.095 176.865 174.700 0.117 0.000 1.042 79 T CA 1.002 63.188 62.100 0.142 0.000 1.140 79 T CB -0.153 68.784 68.868 0.115 0.000 0.864 79 T HN 0.182 nan 8.240 nan 0.000 0.455 80 M N 0.740 120.347 119.600 0.012 0.000 2.086 80 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 80 M C 2.613 178.867 176.300 -0.077 0.000 1.067 80 M CA 1.409 56.680 55.300 -0.048 0.000 1.116 80 M CB -0.318 32.214 32.600 -0.113 0.000 1.348 80 M HN 0.129 nan 8.290 nan 0.000 0.407 81 Q N -0.709 119.009 119.800 -0.137 0.000 2.230 81 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 81 Q C 1.950 177.972 176.000 0.036 0.000 0.963 81 Q CA 1.244 56.983 55.803 -0.107 0.000 0.866 81 Q CB -0.445 28.180 28.738 -0.187 0.000 0.931 81 Q HN 0.479 nan 8.270 nan 0.000 0.452 82 F N 2.526 122.433 119.950 -0.072 0.000 2.113 82 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 82 F C 1.338 177.119 175.800 -0.032 0.000 1.103 82 F CA 0.118 58.096 58.000 -0.035 0.000 1.248 82 F CB -0.237 38.754 39.000 -0.015 0.000 0.999 82 F HN -0.045 nan 8.300 nan 0.000 0.475 83 I N -0.266 120.206 120.570 -0.164 0.000 2.892 83 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 83 I C 1.555 177.538 176.117 -0.223 0.000 1.205 83 I CA -0.408 60.719 61.300 -0.288 0.000 1.409 83 I CB 0.613 38.545 38.000 -0.113 0.000 1.367 83 I HN 0.020 nan 8.210 nan 0.000 0.597 84 K N 3.886 124.153 120.400 -0.222 0.000 2.002 84 K HA 0.110 4.429 4.320 -0.000 0.000 0.209 84 K C -1.581 174.956 176.600 -0.104 0.000 1.048 84 K CA 0.752 56.947 56.287 -0.154 0.000 0.930 84 K CB -1.333 31.082 32.500 -0.141 0.000 0.714 84 K HN 0.614 nan 8.250 nan 0.000 0.438 85 P HA -0.047 nan 4.420 nan 0.000 0.267 85 P C -1.113 176.152 177.300 -0.058 0.000 1.201 85 P CA 0.556 63.617 63.100 -0.065 0.000 0.775 85 P CB 0.508 32.174 31.700 -0.057 0.000 0.854 86 K N 1.151 121.524 120.400 -0.046 0.000 2.227 86 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 86 K C -0.798 175.779 176.600 -0.038 0.000 1.041 86 K CA -0.698 55.562 56.287 -0.046 0.000 0.905 86 K CB 0.868 33.345 32.500 -0.039 0.000 1.068 86 K HN 0.158 nan 8.250 nan 0.000 0.470 87 V N 2.730 122.616 119.914 -0.047 0.000 2.364 87 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 87 V C 0.228 176.293 176.094 -0.049 0.000 1.036 87 V CA -0.403 61.874 62.300 -0.038 0.000 0.880 87 V CB 1.207 33.007 31.823 -0.038 0.000 0.991 87 V HN 0.732 nan 8.190 nan 0.000 0.460 88 S N 4.418 120.098 115.700 -0.033 0.000 2.499 88 S HA 0.592 5.062 4.470 -0.000 0.000 0.279 88 S C 0.147 174.712 174.600 -0.059 0.000 1.219 88 S CA -0.419 57.758 58.200 -0.038 0.000 1.062 88 S CB 0.879 64.109 63.200 0.049 0.000 0.978 88 S HN 0.964 nan 8.310 nan 0.000 0.489 89 T N 2.306 116.810 114.554 -0.084 0.000 2.855 89 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 89 T C -0.714 173.951 174.700 -0.058 0.000 1.007 89 T CA -0.750 61.303 62.100 -0.078 0.000 1.009 89 T CB 0.804 69.639 68.868 -0.056 0.000 0.983 89 T HN 0.373 nan 8.240 nan 0.000 0.455 90 I N 2.422 122.934 120.570 -0.097 0.000 2.476 90 I HA 0.301 4.471 4.170 -0.000 0.000 0.281 90 I C 0.201 176.348 176.117 0.051 0.000 1.040 90 I CA -0.725 60.555 61.300 -0.034 0.000 1.094 90 I CB 1.351 39.218 38.000 -0.222 0.000 1.219 90 I HN 0.934 nan 8.210 nan 0.000 0.450 91 C N 7.875 127.221 119.300 0.078 0.000 2.540 91 C HA 0.481 4.941 4.460 -0.000 0.000 0.377 91 C C 0.355 175.421 174.990 0.125 0.000 1.274 91 C CA -0.435 58.639 59.018 0.094 0.000 1.718 91 C CB -1.240 26.542 27.740 0.070 0.000 2.391 91 C HN 0.770 nan 8.230 nan 0.000 0.565 92 I N 7.882 128.545 120.570 0.156 0.000 2.382 92 I HA 0.577 4.747 4.170 -0.000 0.000 0.286 92 I C 0.915 177.097 176.117 0.108 0.000 1.002 92 I CA 1.222 62.614 61.300 0.153 0.000 1.135 92 I CB 0.752 38.880 38.000 0.214 0.000 1.288 92 I HN 1.015 nan 8.210 nan 0.000 0.448 93 G N 6.905 115.755 108.800 0.084 0.000 5.259 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.288 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.288 93 G C -0.240 174.700 174.900 0.068 0.000 1.534 93 G CA 0.495 45.636 45.100 0.068 0.000 1.031 93 G HN 0.788 nan 8.290 nan 0.000 0.724 94 M N 0.460 120.102 119.600 0.071 0.000 2.365 94 M HA 0.824 5.304 4.480 -0.000 0.000 0.288 94 M C -1.275 175.062 176.300 0.061 0.000 1.152 94 M CA 0.151 55.493 55.300 0.069 0.000 0.948 94 M CB 1.934 34.578 32.600 0.073 0.000 1.729 94 M HN 2.113 nan 8.290 nan 0.000 0.487 95 A N 3.501 126.350 122.820 0.049 0.000 2.457 95 A HA 0.985 5.305 4.320 -0.000 0.000 0.283 95 A C -1.141 176.441 177.584 -0.003 0.000 1.166 95 A CA 0.026 52.084 52.037 0.035 0.000 0.740 95 A CB 0.558 19.585 19.000 0.045 0.000 1.181 95 A HN 1.503 nan 8.150 nan 0.000 0.446 96 A N 1.620 124.423 122.820 -0.028 0.000 2.435 96 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 96 A C 0.743 178.270 177.584 -0.095 0.000 1.147 96 A CA 0.289 52.255 52.037 -0.118 0.000 0.775 96 A CB 0.838 19.729 19.000 -0.181 0.000 1.340 96 A HN 2.448 nan 8.150 nan 0.000 0.427 97 S N -0.993 114.600 115.700 -0.177 0.000 3.711 97 S HA -0.268 4.202 4.470 -0.000 0.000 0.625 97 S C 1.636 176.270 174.600 0.056 0.000 2.458 97 S CA 1.666 59.850 58.200 -0.026 0.000 4.059 97 S CB -0.987 62.245 63.200 0.053 0.000 0.257 97 S HN 0.976 nan 8.310 nan 0.000 0.974 98 M N 1.323 120.949 119.600 0.042 0.000 2.192 98 M HA -0.103 4.377 4.480 -0.000 0.000 0.259 98 M C 2.320 178.708 176.300 0.147 0.000 1.071 98 M CA 2.301 57.639 55.300 0.064 0.000 1.082 98 M CB -2.451 30.153 32.600 0.006 0.000 1.373 98 M HN 0.765 nan 8.290 nan 0.000 0.408 99 G N -0.036 108.818 108.800 0.089 0.000 2.459 99 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 99 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 99 G C 1.686 176.648 174.900 0.103 0.000 1.183 99 G CA 1.557 46.709 45.100 0.086 0.000 0.776 99 G HN 0.558 nan 8.290 nan 0.000 0.552 100 A N 0.286 123.158 122.820 0.086 0.000 1.883 100 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 100 A C 2.203 179.864 177.584 0.129 0.000 1.186 100 A CA 1.694 53.776 52.037 0.075 0.000 0.624 100 A CB -0.695 18.327 19.000 0.036 0.000 0.822 100 A HN 0.330 nan 8.150 nan 0.000 0.444 101 F N 0.446 120.408 119.950 0.021 0.000 2.043 101 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 101 F C 2.127 177.984 175.800 0.095 0.000 1.118 101 F CA 2.160 60.186 58.000 0.043 0.000 1.202 101 F CB -0.374 38.637 39.000 0.019 0.000 0.965 101 F HN 0.151 nan 8.300 nan 0.000 0.482 102 L N -0.732 120.674 121.223 0.304 0.000 2.079 102 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 102 L C 2.392 179.318 176.870 0.092 0.000 1.081 102 L CA 0.899 55.869 54.840 0.218 0.000 0.752 102 L CB -0.834 41.335 42.059 0.183 0.000 0.896 102 L HN 0.266 nan 8.230 nan 0.000 0.433 103 L N 0.428 121.689 121.223 0.064 0.000 2.042 103 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 103 L C 2.536 179.390 176.870 -0.026 0.000 1.076 103 L CA 2.073 56.922 54.840 0.015 0.000 0.749 103 L CB -0.651 41.420 42.059 0.020 0.000 0.893 103 L HN 0.142 nan 8.230 nan 0.000 0.432 104 A N -0.939 121.854 122.820 -0.045 0.000 2.119 104 A HA 0.153 4.472 4.320 -0.000 0.000 0.217 104 A C 2.293 179.823 177.584 -0.091 0.000 1.153 104 A CA 1.096 53.077 52.037 -0.093 0.000 0.692 104 A CB -0.850 18.057 19.000 -0.155 0.000 0.799 104 A HN 0.546 nan 8.150 nan 0.000 0.458 105 A N -0.083 122.711 122.820 -0.043 0.000 2.167 105 A HA 0.412 4.732 4.320 -0.000 0.000 0.214 105 A C 1.519 179.044 177.584 -0.097 0.000 1.151 105 A CA 0.651 52.673 52.037 -0.025 0.000 0.735 105 A CB -0.947 18.088 19.000 0.059 0.000 0.802 105 A HN 0.708 nan 8.150 nan 0.000 0.467 106 G N 0.139 108.889 108.800 -0.082 0.000 2.484 106 G HA2 0.295 4.255 3.960 -0.000 0.000 0.235 106 G HA3 0.295 4.255 3.960 -0.000 0.000 0.235 106 G C 0.001 174.832 174.900 -0.114 0.000 1.282 106 G CA -0.030 45.010 45.100 -0.100 0.000 0.857 106 G HN 0.387 nan 8.290 nan 0.000 0.571 107 E N 0.608 120.743 120.200 -0.109 0.000 2.729 107 E HA -0.037 4.313 4.350 -0.000 0.000 0.246 107 E C 0.586 177.116 176.600 -0.117 0.000 0.984 107 E CA 0.144 56.484 56.400 -0.100 0.000 0.951 107 E CB 0.255 29.907 29.700 -0.081 0.000 0.914 107 E HN 0.308 nan 8.360 nan 0.000 0.509 108 K N 3.488 123.829 120.400 -0.099 0.000 2.504 108 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 108 K C 1.040 177.576 176.600 -0.107 0.000 1.025 108 K CA 1.582 57.809 56.287 -0.100 0.000 1.093 108 K CB -0.174 32.283 32.500 -0.072 0.000 0.873 108 K HN 0.740 nan 8.250 nan 0.000 0.483 109 G N 3.451 112.167 108.800 -0.141 0.000 2.238 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 109 G C 0.270 175.032 174.900 -0.230 0.000 0.996 109 G CA 0.246 45.267 45.100 -0.132 0.000 0.632 109 G HN 0.561 nan 8.290 nan 0.000 0.503 110 K N 0.252 120.448 120.400 -0.342 0.000 2.792 110 K HA 0.294 4.614 4.320 -0.000 0.000 0.207 110 K C 0.264 176.325 176.600 -0.898 0.000 1.103 110 K CA -0.397 55.529 56.287 -0.601 0.000 1.048 110 K CB 0.758 33.169 32.500 -0.148 0.000 0.777 110 K HN 0.195 nan 8.250 nan 0.000 0.468 111 R N 1.208 121.235 120.500 -0.788 0.000 2.278 111 R HA 0.270 4.610 4.340 -0.000 0.000 0.322 111 R C -0.847 175.152 176.300 -0.503 0.000 1.058 111 R CA -0.402 55.404 56.100 -0.490 0.000 0.991 111 R CB 0.342 30.492 30.300 -0.249 0.000 1.140 111 R HN 0.073 nan 8.270 nan 0.000 0.518 112 Y N 0.663 120.940 120.300 -0.038 0.000 2.565 112 Y HA 0.775 5.325 4.550 -0.000 0.000 0.325 112 Y C 0.519 176.414 175.900 -0.009 0.000 1.221 112 Y CA -1.147 56.939 58.100 -0.022 0.000 1.316 112 Y CB 1.354 39.797 38.460 -0.028 0.000 1.404 112 Y HN 0.453 nan 8.280 nan 0.000 0.527 113 A N 0.609 123.548 122.820 0.198 0.000 2.577 113 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 113 A C -1.598 176.054 177.584 0.113 0.000 1.060 113 A CA -0.804 51.308 52.037 0.125 0.000 0.697 113 A CB 0.849 19.901 19.000 0.086 0.000 1.281 113 A HN 0.666 nan 8.150 nan 0.000 0.402 114 L N 1.977 123.260 121.223 0.101 0.000 2.456 114 L HA 0.264 4.604 4.340 -0.000 0.000 0.257 114 L C -1.341 175.567 176.870 0.064 0.000 1.162 114 L CA -1.818 53.071 54.840 0.081 0.000 0.808 114 L CB 0.702 42.811 42.059 0.083 0.000 1.136 114 L HN 0.515 nan 8.230 nan 0.000 0.466 115 P HA -0.217 nan 4.420 nan 0.000 0.218 115 P C 0.293 177.617 177.300 0.040 0.000 1.165 115 P CA 1.761 64.886 63.100 0.042 0.000 0.922 115 P CB 0.080 31.800 31.700 0.033 0.000 0.794 116 N N -1.769 116.954 118.700 0.039 0.000 2.276 116 N HA 0.098 4.838 4.740 -0.000 0.000 0.212 116 N C -0.171 175.365 175.510 0.044 0.000 1.127 116 N CA 0.015 53.086 53.050 0.036 0.000 0.834 116 N CB -0.142 38.362 38.487 0.028 0.000 1.014 116 N HN 0.034 nan 8.380 nan 0.000 0.491 117 S N 0.666 116.398 115.700 0.054 0.000 2.576 117 S HA 0.065 4.535 4.470 -0.000 0.000 0.272 117 S C 0.244 174.880 174.600 0.060 0.000 1.352 117 S CA -0.082 58.156 58.200 0.062 0.000 1.021 117 S CB 0.991 64.233 63.200 0.071 0.000 0.887 117 S HN 0.307 nan 8.310 nan 0.000 0.542 118 E N 0.437 120.678 120.200 0.067 0.000 2.314 118 E HA 0.593 4.943 4.350 -0.000 0.000 0.272 118 E C -1.933 174.713 176.600 0.077 0.000 0.884 118 E CA -0.596 55.853 56.400 0.081 0.000 0.753 118 E CB 1.470 31.229 29.700 0.099 0.000 1.213 118 E HN 0.339 nan 8.360 nan 0.000 0.432 119 V N 4.640 124.592 119.914 0.063 0.000 2.638 119 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 119 V C -0.528 175.530 176.094 -0.060 0.000 1.052 119 V CA -0.781 61.525 62.300 0.009 0.000 0.885 119 V CB 1.882 33.704 31.823 -0.001 0.000 0.999 119 V HN 0.719 nan 8.190 nan 0.000 0.424 120 M N 7.003 126.503 119.600 -0.167 0.000 2.393 120 M HA 0.681 5.161 4.480 -0.000 0.000 0.299 120 M C -1.551 174.541 176.300 -0.347 0.000 1.103 120 M CA -0.537 54.518 55.300 -0.408 0.000 0.910 120 M CB 1.920 34.008 32.600 -0.852 0.000 1.659 120 M HN 0.793 nan 8.290 nan 0.000 0.445 121 I N 2.066 122.445 120.570 -0.318 0.000 2.740 121 I HA 0.819 4.989 4.170 -0.000 0.000 0.303 121 I C -1.213 174.848 176.117 -0.095 0.000 1.044 121 I CA -0.546 60.655 61.300 -0.164 0.000 1.064 121 I CB 2.538 40.493 38.000 -0.075 0.000 1.249 121 I HN 0.955 nan 8.210 nan 0.000 0.433 122 H N 1.903 120.916 119.070 -0.096 0.000 2.950 122 H HA 0.317 4.873 4.556 -0.000 0.000 0.307 122 H C -1.812 173.484 175.328 -0.054 0.000 1.403 122 H CA -1.222 54.775 56.048 -0.085 0.000 1.145 122 H CB 1.183 30.878 29.762 -0.111 0.000 1.844 122 H HN 0.842 nan 8.280 nan 0.000 0.515 123 Q N 0.813 120.565 119.800 -0.081 0.000 2.368 123 Q HA 0.435 4.774 4.340 -0.000 0.000 0.237 123 Q C -2.511 173.270 176.000 -0.364 0.000 0.987 123 Q CA -1.780 53.928 55.803 -0.157 0.000 0.896 123 Q CB 0.672 29.346 28.738 -0.107 0.000 1.241 123 Q HN 0.361 nan 8.270 nan 0.000 0.485 124 P HA 0.020 nan 4.420 nan 0.000 0.267 124 P C -1.093 176.069 177.300 -0.229 0.000 1.200 124 P CA 0.262 63.222 63.100 -0.234 0.000 0.772 124 P CB 0.423 32.032 31.700 -0.152 0.000 0.855 125 L N 1.695 122.802 121.223 -0.194 0.000 2.334 125 L HA 0.864 5.204 4.340 -0.000 0.000 0.273 125 L C 0.878 177.696 176.870 -0.086 0.000 1.013 125 L CA -0.149 54.610 54.840 -0.135 0.000 0.816 125 L CB 2.057 44.048 42.059 -0.113 0.000 1.278 125 L HN 0.559 nan 8.230 nan 0.000 0.431 126 G N 0.338 109.099 108.800 -0.065 0.000 2.570 126 G HA2 0.698 4.658 3.960 -0.000 0.000 0.310 126 G HA3 0.698 4.658 3.960 -0.000 0.000 0.310 126 G C -1.532 173.346 174.900 -0.038 0.000 1.266 126 G CA -0.092 44.978 45.100 -0.050 0.000 0.825 126 G HN 0.850 nan 8.290 nan 0.000 0.483 127 G N -1.524 107.257 108.800 -0.032 0.000 2.755 127 G HA2 0.797 4.756 3.960 -0.000 0.000 0.297 127 G HA3 0.797 4.756 3.960 -0.000 0.000 0.297 127 G C -0.891 173.995 174.900 -0.023 0.000 1.441 127 G CA 0.659 45.744 45.100 -0.025 0.000 0.964 127 G HN 1.668 nan 8.290 nan 0.000 0.540 128 A N 0.449 123.257 122.820 -0.020 0.000 2.354 128 A HA 0.964 5.284 4.320 -0.000 0.000 0.321 128 A C -0.586 176.990 177.584 -0.015 0.000 1.125 128 A CA -0.794 51.232 52.037 -0.018 0.000 0.799 128 A CB 2.363 21.352 19.000 -0.018 0.000 1.293 128 A HN 1.032 nan 8.150 nan 0.000 0.452 129 Q N -0.454 119.338 119.800 -0.013 0.000 2.364 129 Q HA 0.528 4.868 4.340 -0.000 0.000 0.251 129 Q C -0.387 175.607 176.000 -0.010 0.000 0.927 129 Q CA 0.759 56.555 55.803 -0.011 0.000 0.924 129 Q CB 1.291 30.023 28.738 -0.011 0.000 1.419 129 Q HN 2.436 nan 8.270 nan 0.000 0.427 130 G N 2.345 111.140 108.800 -0.009 0.000 2.225 130 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.203 130 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.203 130 G C -1.266 173.629 174.900 -0.008 0.000 1.335 130 G CA -0.639 44.456 45.100 -0.008 0.000 1.183 130 G HN 0.570 nan 8.290 nan 0.000 0.488 131 Q N 0.298 120.094 119.800 -0.008 0.000 2.354 131 Q HA 0.518 4.858 4.340 -0.000 0.000 0.244 131 Q C 1.730 177.725 176.000 -0.008 0.000 0.969 131 Q CA 0.044 55.843 55.803 -0.008 0.000 0.885 131 Q CB 1.480 30.214 28.738 -0.007 0.000 1.241 131 Q HN 1.103 nan 8.270 nan 0.000 0.461 132 A N 2.201 125.016 122.820 -0.008 0.000 1.896 132 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 132 A C 2.069 179.648 177.584 -0.009 0.000 1.206 132 A CA 2.661 54.694 52.037 -0.008 0.000 0.647 132 A CB -1.196 17.800 19.000 -0.007 0.000 0.828 132 A HN 0.879 nan 8.150 nan 0.000 0.455 133 T N -0.431 114.118 114.554 -0.008 0.000 2.570 133 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 133 T C 1.780 176.473 174.700 -0.010 0.000 1.071 133 T CA 1.914 64.009 62.100 -0.009 0.000 1.172 133 T CB -0.444 68.419 68.868 -0.008 0.000 0.864 133 T HN 0.673 nan 8.240 nan 0.000 0.421 134 E N 0.188 120.382 120.200 -0.010 0.000 2.114 134 E HA -0.155 4.194 4.350 -0.000 0.000 0.199 134 E C 2.165 178.758 176.600 -0.013 0.000 1.008 134 E CA 1.272 57.665 56.400 -0.011 0.000 0.810 134 E CB -0.340 29.354 29.700 -0.011 0.000 0.739 134 E HN 0.508 nan 8.360 nan 0.000 0.456 135 I N 0.676 121.238 120.570 -0.013 0.000 2.315 135 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 135 I C 2.624 178.732 176.117 -0.015 0.000 1.117 135 I CA 1.073 62.364 61.300 -0.014 0.000 1.404 135 I CB -0.230 37.763 38.000 -0.013 0.000 1.071 135 I HN 0.160 nan 8.210 nan 0.000 0.419 136 E N 1.496 121.688 120.200 -0.014 0.000 2.077 136 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 136 E C 2.294 178.885 176.600 -0.015 0.000 0.989 136 E CA 1.325 57.717 56.400 -0.014 0.000 0.800 136 E CB 0.153 29.846 29.700 -0.012 0.000 0.746 136 E HN 0.306 nan 8.360 nan 0.000 0.452 137 I N 1.476 122.037 120.570 -0.015 0.000 2.208 137 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 137 I C 2.557 178.662 176.117 -0.019 0.000 1.097 137 I CA 1.509 62.800 61.300 -0.016 0.000 1.363 137 I CB -1.781 36.211 38.000 -0.015 0.000 1.051 137 I HN 0.177 nan 8.210 nan 0.000 0.413 138 A N 0.721 123.529 122.820 -0.020 0.000 1.898 138 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 138 A C 2.585 180.153 177.584 -0.027 0.000 1.183 138 A CA 1.546 53.569 52.037 -0.024 0.000 0.622 138 A CB -0.736 18.250 19.000 -0.023 0.000 0.824 138 A HN 0.391 nan 8.150 nan 0.000 0.444 139 A N -0.001 122.805 122.820 -0.024 0.000 1.902 139 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 139 A C 2.113 179.681 177.584 -0.026 0.000 1.181 139 A CA 1.856 53.878 52.037 -0.026 0.000 0.623 139 A CB -0.448 18.539 19.000 -0.022 0.000 0.818 139 A HN 0.508 nan 8.150 nan 0.000 0.443 140 K N -0.879 119.508 120.400 -0.023 0.000 2.057 140 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 140 K C 2.429 179.014 176.600 -0.026 0.000 1.049 140 K CA 1.406 57.680 56.287 -0.022 0.000 0.931 140 K CB -0.176 32.313 32.500 -0.018 0.000 0.714 140 K HN 0.459 nan 8.250 nan 0.000 0.440 141 R N 1.296 121.779 120.500 -0.028 0.000 2.075 141 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 141 R C 2.334 178.610 176.300 -0.040 0.000 1.140 141 R CA 1.506 57.587 56.100 -0.032 0.000 0.928 141 R CB -0.495 29.786 30.300 -0.032 0.000 0.834 141 R HN 0.202 nan 8.270 nan 0.000 0.429 142 I N 1.201 121.745 120.570 -0.043 0.000 2.194 142 I HA -0.339 3.830 4.170 -0.000 0.000 0.246 142 I C 2.115 178.200 176.117 -0.053 0.000 1.093 142 I CA 1.436 62.704 61.300 -0.054 0.000 1.355 142 I CB -0.059 37.908 38.000 -0.055 0.000 1.046 142 I HN 0.326 nan 8.210 nan 0.000 0.413 143 L N 0.157 121.354 121.223 -0.042 0.000 2.042 143 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 143 L C 2.507 179.355 176.870 -0.036 0.000 1.076 143 L CA 1.408 56.226 54.840 -0.037 0.000 0.749 143 L CB -0.545 41.497 42.059 -0.029 0.000 0.893 143 L HN 0.340 nan 8.230 nan 0.000 0.432 144 L N -0.894 120.309 121.223 -0.034 0.000 2.056 144 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 144 L C 2.542 179.387 176.870 -0.042 0.000 1.078 144 L CA 1.126 55.947 54.840 -0.032 0.000 0.749 144 L CB -0.517 41.524 42.059 -0.029 0.000 0.901 144 L HN 0.260 nan 8.230 nan 0.000 0.433 145 L N -0.275 120.915 121.223 -0.055 0.000 2.013 145 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 145 L C 2.975 179.795 176.870 -0.083 0.000 1.073 145 L CA 1.420 56.214 54.840 -0.077 0.000 0.753 145 L CB -0.543 41.463 42.059 -0.088 0.000 0.890 145 L HN 0.297 nan 8.230 nan 0.000 0.432 146 R N 0.309 120.766 120.500 -0.072 0.000 2.094 146 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 146 R C 1.958 178.236 176.300 -0.036 0.000 1.137 146 R CA 2.568 58.630 56.100 -0.062 0.000 0.943 146 R CB -0.551 29.717 30.300 -0.053 0.000 0.850 146 R HN 0.339 nan 8.270 nan 0.000 0.433 147 D N 0.047 120.430 120.400 -0.028 0.000 2.104 147 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 147 D C 2.013 178.309 176.300 -0.007 0.000 0.994 147 D CA 1.893 55.886 54.000 -0.012 0.000 0.830 147 D CB -0.025 40.767 40.800 -0.013 0.000 0.959 147 D HN 0.278 nan 8.370 nan 0.000 0.452 148 K N -0.191 120.196 120.400 -0.022 0.000 2.009 148 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 148 K C 2.294 178.894 176.600 -0.001 0.000 1.049 148 K CA 1.282 57.557 56.287 -0.020 0.000 0.929 148 K CB -0.249 32.225 32.500 -0.043 0.000 0.714 148 K HN 0.198 nan 8.250 nan 0.000 0.440 149 L N 1.040 122.244 121.223 -0.031 0.000 1.994 149 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 149 L C 2.299 179.281 176.870 0.186 0.000 1.071 149 L CA 1.282 56.140 54.840 0.029 0.000 0.745 149 L CB -0.867 41.077 42.059 -0.192 0.000 0.892 149 L HN 0.323 nan 8.230 nan 0.000 0.431 150 N N 0.638 119.399 118.700 0.101 0.000 2.091 150 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 150 N C 1.761 177.321 175.510 0.083 0.000 1.021 150 N CA 1.500 54.611 53.050 0.103 0.000 0.862 150 N CB -0.253 38.268 38.487 0.057 0.000 1.018 150 N HN 0.397 nan 8.380 nan 0.000 0.429 151 K N 0.530 120.965 120.400 0.058 0.000 2.026 151 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 151 K C 2.106 178.729 176.600 0.039 0.000 1.048 151 K CA 0.883 57.193 56.287 0.038 0.000 0.929 151 K CB -0.200 32.316 32.500 0.027 0.000 0.713 151 K HN -0.032 nan 8.250 nan 0.000 0.439 152 V N 2.016 121.970 119.914 0.066 0.000 2.332 152 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 152 V C 2.265 178.323 176.094 -0.061 0.000 1.055 152 V CA 1.597 63.913 62.300 0.026 0.000 1.038 152 V CB -0.422 31.442 31.823 0.069 0.000 0.651 152 V HN 0.323 nan 8.190 nan 0.000 0.450 153 L N -0.280 120.924 121.223 -0.032 0.000 2.046 153 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 153 L C 2.722 179.568 176.870 -0.041 0.000 1.077 153 L CA 1.609 56.400 54.840 -0.082 0.000 0.747 153 L CB -0.689 41.403 42.059 0.054 0.000 0.896 153 L HN 0.405 nan 8.230 nan 0.000 0.432 154 A N -0.029 122.785 122.820 -0.009 0.000 1.892 154 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 154 A C 2.060 179.620 177.584 -0.041 0.000 1.188 154 A CA 2.054 54.076 52.037 -0.026 0.000 0.631 154 A CB -0.555 18.438 19.000 -0.011 0.000 0.822 154 A HN 0.499 nan 8.150 nan 0.000 0.447 155 E N -0.799 119.384 120.200 -0.029 0.000 2.038 155 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 155 E C 2.332 178.907 176.600 -0.041 0.000 1.000 155 E CA 1.174 57.559 56.400 -0.026 0.000 0.803 155 E CB -0.205 29.494 29.700 -0.003 0.000 0.750 155 E HN 0.364 nan 8.360 nan 0.000 0.448 156 R N 0.235 120.701 120.500 -0.057 0.000 2.105 156 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 156 R C 2.535 178.792 176.300 -0.071 0.000 1.135 156 R CA 1.891 57.948 56.100 -0.072 0.000 0.967 156 R CB -1.358 28.872 30.300 -0.118 0.000 0.861 156 R HN 0.415 nan 8.270 nan 0.000 0.442 157 T N -4.019 110.490 114.554 -0.074 0.000 2.939 157 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 157 T C 1.600 176.233 174.700 -0.112 0.000 1.041 157 T CA 1.132 63.181 62.100 -0.086 0.000 1.142 157 T CB 0.228 69.034 68.868 -0.104 0.000 0.874 157 T HN 0.374 nan 8.240 nan 0.000 0.452 158 G N 0.632 109.368 108.800 -0.106 0.000 2.238 158 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 158 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 158 G C 0.051 174.876 174.900 -0.125 0.000 0.996 158 G CA -0.208 44.832 45.100 -0.099 0.000 0.632 158 G HN 0.619 nan 8.290 nan 0.000 0.503 159 Q N 1.718 121.405 119.800 -0.189 0.000 2.392 159 Q HA 0.334 4.674 4.340 -0.000 0.000 0.262 159 Q C -2.090 173.842 176.000 -0.113 0.000 1.003 159 Q CA -0.878 54.797 55.803 -0.214 0.000 0.888 159 Q CB 0.811 29.329 28.738 -0.367 0.000 1.260 159 Q HN 0.422 nan 8.270 nan 0.000 0.435 160 P HA 0.007 nan 4.420 nan 0.000 0.278 160 P C 0.714 177.999 177.300 -0.024 0.000 1.238 160 P CA -0.376 62.698 63.100 -0.044 0.000 0.794 160 P CB 0.862 32.541 31.700 -0.034 0.000 0.955 161 L N 2.716 123.933 121.223 -0.010 0.000 2.034 161 L HA -0.261 4.079 4.340 -0.000 0.000 0.217 161 L C 2.263 179.142 176.870 0.015 0.000 1.077 161 L CA 2.107 56.951 54.840 0.006 0.000 0.769 161 L CB -1.073 40.990 42.059 0.007 0.000 0.890 161 L HN 0.321 nan 8.230 nan 0.000 0.435 162 E N -0.495 119.710 120.200 0.009 0.000 2.108 162 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 162 E C 2.289 178.905 176.600 0.027 0.000 1.022 162 E CA 1.861 58.270 56.400 0.014 0.000 0.823 162 E CB -0.931 28.773 29.700 0.008 0.000 0.744 162 E HN 0.499 nan 8.360 nan 0.000 0.456 163 V N 1.869 121.797 119.914 0.025 0.000 2.261 163 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 163 V C 2.462 178.618 176.094 0.103 0.000 1.047 163 V CA 1.396 63.728 62.300 0.053 0.000 1.015 163 V CB -0.431 31.401 31.823 0.015 0.000 0.642 163 V HN 0.194 nan 8.190 nan 0.000 0.446 164 I N 0.183 120.812 120.570 0.097 0.000 2.194 164 I HA -0.262 3.908 4.170 -0.000 0.000 0.246 164 I C 2.497 178.673 176.117 0.099 0.000 1.093 164 I CA 1.736 63.119 61.300 0.140 0.000 1.355 164 I CB -1.306 36.758 38.000 0.107 0.000 1.046 164 I HN 0.520 nan 8.210 nan 0.000 0.413 165 E N 0.391 120.629 120.200 0.064 0.000 2.012 165 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 165 E C 2.312 178.937 176.600 0.042 0.000 1.007 165 E CA 1.447 57.873 56.400 0.043 0.000 0.816 165 E CB -0.361 29.356 29.700 0.028 0.000 0.762 165 E HN 0.397 nan 8.360 nan 0.000 0.451 166 R N 1.052 121.579 120.500 0.044 0.000 2.127 166 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 166 R C 1.293 177.621 176.300 0.047 0.000 1.134 166 R CA 1.955 58.079 56.100 0.041 0.000 0.975 166 R CB -0.025 30.299 30.300 0.040 0.000 0.865 166 R HN 0.068 nan 8.270 nan 0.000 0.447 167 D N -0.736 119.707 120.400 0.071 0.000 2.269 167 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 167 D C 1.127 177.441 176.300 0.023 0.000 0.963 167 D CA 1.589 55.625 54.000 0.061 0.000 0.864 167 D CB 0.315 41.193 40.800 0.130 0.000 0.936 167 D HN 0.435 nan 8.370 nan 0.000 0.505 168 T N -3.029 111.546 114.554 0.037 0.000 3.176 168 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 168 T C 1.098 175.811 174.700 0.022 0.000 1.021 168 T CA -0.339 61.779 62.100 0.030 0.000 0.905 168 T CB 0.410 69.308 68.868 0.050 0.000 1.057 168 T HN -0.196 nan 8.240 nan 0.000 0.558 169 D N 2.048 122.458 120.400 0.017 0.000 2.144 169 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 169 D C 0.864 177.169 176.300 0.007 0.000 0.984 169 D CA 1.025 55.030 54.000 0.008 0.000 0.834 169 D CB 0.332 41.139 40.800 0.012 0.000 0.955 169 D HN 0.514 nan 8.370 nan 0.000 0.465 170 R N -0.047 120.465 120.500 0.021 0.000 2.774 170 R HA 0.257 4.597 4.340 -0.000 0.000 0.272 170 R C -1.075 175.249 176.300 0.040 0.000 1.000 170 R CA -0.920 55.201 56.100 0.034 0.000 0.906 170 R CB 0.872 31.194 30.300 0.036 0.000 1.227 170 R HN -0.038 nan 8.270 nan 0.000 0.468 171 D N 1.996 122.432 120.400 0.059 0.000 2.772 171 D HA -0.126 4.514 4.640 -0.000 0.000 0.227 171 D C -0.350 175.896 176.300 -0.089 0.000 1.114 171 D CA 1.143 55.118 54.000 -0.041 0.000 0.832 171 D CB 0.254 41.058 40.800 0.006 0.000 1.154 171 D HN 0.406 nan 8.370 nan 0.000 0.514 172 N N 2.706 121.267 118.700 -0.232 0.000 2.518 172 N HA 0.223 4.963 4.740 -0.000 0.000 0.254 172 N C -1.208 174.126 175.510 -0.294 0.000 0.979 172 N CA -0.580 52.368 53.050 -0.170 0.000 0.930 172 N CB 0.562 38.955 38.487 -0.157 0.000 1.152 172 N HN 0.049 nan 8.380 nan 0.000 0.505 173 F N 2.563 122.473 119.950 -0.067 0.000 2.408 173 F HA 0.432 4.959 4.527 -0.000 0.000 0.344 173 F C 0.441 176.200 175.800 -0.068 0.000 1.112 173 F CA -0.346 57.615 58.000 -0.065 0.000 1.096 173 F CB 1.384 40.358 39.000 -0.044 0.000 1.129 173 F HN 0.172 nan 8.300 nan 0.000 0.486 174 K N 1.671 122.125 120.400 0.090 0.000 2.375 174 K HA 0.513 4.832 4.320 -0.000 0.000 0.249 174 K C -0.535 176.099 176.600 0.056 0.000 0.942 174 K CA -0.937 55.370 56.287 0.032 0.000 0.806 174 K CB 2.220 34.686 32.500 -0.057 0.000 1.227 174 K HN 0.670 nan 8.250 nan 0.000 0.430 175 S N 0.469 116.197 115.700 0.046 0.000 2.655 175 S HA 0.315 4.784 4.470 -0.000 0.000 0.265 175 S C 1.312 175.937 174.600 0.043 0.000 1.240 175 S CA -0.135 58.092 58.200 0.046 0.000 0.986 175 S CB 1.318 64.540 63.200 0.037 0.000 0.985 175 S HN 0.698 nan 8.310 nan 0.000 0.562 176 A N 0.862 123.709 122.820 0.045 0.000 1.892 176 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 176 A C 2.016 179.628 177.584 0.047 0.000 1.188 176 A CA 2.091 54.156 52.037 0.047 0.000 0.631 176 A CB -1.457 17.573 19.000 0.050 0.000 0.822 176 A HN 0.900 nan 8.150 nan 0.000 0.447 177 E N 0.247 120.473 120.200 0.043 0.000 2.031 177 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 177 E C 1.912 178.542 176.600 0.050 0.000 0.994 177 E CA 1.552 57.979 56.400 0.044 0.000 0.800 177 E CB -0.394 29.329 29.700 0.038 0.000 0.752 177 E HN 0.760 nan 8.360 nan 0.000 0.447 178 E N 0.352 120.580 120.200 0.047 0.000 2.160 178 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 178 E C 1.997 178.638 176.600 0.068 0.000 0.991 178 E CA 1.033 57.464 56.400 0.053 0.000 0.810 178 E CB -0.200 29.519 29.700 0.031 0.000 0.742 178 E HN 0.298 nan 8.360 nan 0.000 0.466 179 A N 1.063 123.915 122.820 0.053 0.000 1.897 179 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 179 A C 2.120 179.756 177.584 0.086 0.000 1.181 179 A CA 0.733 52.807 52.037 0.061 0.000 0.620 179 A CB -0.386 18.638 19.000 0.040 0.000 0.821 179 A HN 0.182 nan 8.150 nan 0.000 0.443 180 L N 0.386 121.649 121.223 0.066 0.000 1.994 180 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 180 L C 2.187 179.095 176.870 0.063 0.000 1.071 180 L CA 2.387 57.260 54.840 0.054 0.000 0.745 180 L CB -0.917 41.170 42.059 0.046 0.000 0.892 180 L HN 0.532 nan 8.230 nan 0.000 0.431 181 E N -1.717 118.529 120.200 0.077 0.000 2.085 181 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 181 E C 2.109 178.774 176.600 0.108 0.000 0.994 181 E CA 1.734 58.182 56.400 0.080 0.000 0.801 181 E CB -0.358 29.394 29.700 0.088 0.000 0.743 181 E HN 0.537 nan 8.360 nan 0.000 0.453 182 Y N -0.111 120.189 120.300 -0.001 0.000 2.352 182 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 182 Y C 1.528 177.419 175.900 -0.015 0.000 1.136 182 Y CA 1.557 59.654 58.100 -0.006 0.000 1.227 182 Y CB 0.428 38.885 38.460 -0.004 0.000 0.991 182 Y HN 0.152 nan 8.280 nan 0.000 0.545 183 G N -1.109 107.740 108.800 0.081 0.000 2.138 183 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.193 183 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.193 183 G C 0.800 175.712 174.900 0.021 0.000 0.998 183 G CA 0.294 45.395 45.100 0.002 0.000 0.668 183 G HN 0.380 nan 8.290 nan 0.000 0.516 184 L N 0.034 121.302 121.223 0.074 0.000 2.127 184 L HA 0.369 4.709 4.340 -0.000 0.000 0.203 184 L C 1.875 178.739 176.870 -0.010 0.000 1.080 184 L CA 1.340 56.204 54.840 0.040 0.000 0.768 184 L CB -0.237 41.862 42.059 0.067 0.000 0.924 184 L HN 0.578 nan 8.230 nan 0.000 0.444 185 I N -4.878 115.690 120.570 -0.005 0.000 3.023 185 I HA 0.352 4.522 4.170 -0.000 0.000 0.312 185 I C -0.102 175.986 176.117 -0.049 0.000 1.056 185 I CA -0.782 60.494 61.300 -0.039 0.000 1.033 185 I CB 1.514 39.511 38.000 -0.005 0.000 1.233 185 I HN -0.152 nan 8.210 nan 0.000 0.462 186 D N 0.379 120.722 120.400 -0.094 0.000 2.463 186 D HA 0.142 4.782 4.640 -0.000 0.000 0.237 186 D C 0.152 176.451 176.300 -0.001 0.000 1.013 186 D CA 0.791 54.746 54.000 -0.074 0.000 0.910 186 D CB 1.051 41.759 40.800 -0.152 0.000 1.080 186 D HN 0.486 nan 8.370 nan 0.000 0.498 187 K N 0.485 120.916 120.400 0.053 0.000 2.551 187 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 187 K C -1.722 174.990 176.600 0.186 0.000 0.949 187 K CA -0.559 55.816 56.287 0.147 0.000 0.849 187 K CB 2.215 34.860 32.500 0.242 0.000 1.411 187 K HN -0.213 nan 8.250 nan 0.000 0.432 188 I N 5.215 125.861 120.570 0.127 0.000 2.307 188 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 188 I C 0.074 176.240 176.117 0.081 0.000 1.021 188 I CA -0.820 60.543 61.300 0.105 0.000 1.224 188 I CB 0.908 38.950 38.000 0.070 0.000 1.376 188 I HN 0.413 nan 8.210 nan 0.000 0.470 189 L N 5.879 127.144 121.223 0.070 0.000 2.473 189 L HA 0.266 4.606 4.340 -0.000 0.000 0.268 189 L C 1.006 177.885 176.870 0.014 0.000 1.215 189 L CA 0.225 55.065 54.840 0.000 0.000 0.823 189 L CB 0.382 42.410 42.059 -0.051 0.000 1.099 189 L HN 0.680 nan 8.230 nan 0.000 0.483 190 T N -3.266 111.287 114.554 -0.002 0.000 3.098 190 T HA 0.186 4.535 4.350 -0.000 0.000 0.256 190 T C 0.236 174.937 174.700 0.001 0.000 0.921 190 T CA 0.369 62.473 62.100 0.007 0.000 0.916 190 T CB 0.062 68.935 68.868 0.009 0.000 1.246 190 T HN 0.754 nan 8.240 nan 0.000 0.511 191 H N -0.279 118.784 119.070 -0.011 0.000 2.851 191 H HA 0.921 5.477 4.556 -0.000 0.000 0.372 191 H C -0.090 175.223 175.328 -0.025 0.000 1.158 191 H CA -0.682 55.359 56.048 -0.012 0.000 1.159 191 H CB 0.634 30.389 29.762 -0.011 0.000 1.757 191 H HN 0.557 nan 8.280 nan 0.000 0.546 192 L N 0.000 121.213 121.223 -0.017 0.000 2.949 192 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 192 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 192 L CB 0.000 42.060 42.059 0.001 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502